============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 2 1.000 25.292 -18.282 -13.040 -99.200 -91.000 PHE 9 1.000 19.367 -21.456 -3.619 -99.200 -91.000 HIS 13 0.900 27.654 -22.755 -9.270 -99.200 -91.000 TYR 19 0.840 28.525 -17.448 -6.551 -99.200 -91.000 PHE 23 1.000 25.979 -3.451 -15.661 -99.200 -91.000 TYR 33 0.840 28.917 -12.552 0.141 -99.200 -91.000 TRP 43 1.040 18.120 -13.383 0.534 -99.200 -91.000 TRP6 43 1.020 16.285 -11.945 0.169 -99.200 -91.000 PHE 56 1.000 29.632 2.911 1.809 -99.200 -91.000 TRP 60 1.040 25.225 10.531 -10.978 -99.200 -91.000 TRP6 60 1.020 23.190 10.469 -9.779 -99.200 -91.000 TYR 63 0.840 27.168 6.382 -3.232 -99.200 -91.000 PHE 67 1.000 30.843 3.466 -3.183 -99.200 -91.000 TYR 74 0.840 29.142 -5.206 -2.364 -99.200 -91.000 TRP 75 1.040 25.943 2.058 -4.385 -99.200 -91.000 TRP6 75 1.020 24.181 2.099 -2.814 -99.200 -91.000 PHE 80 1.000 23.728 -6.067 -11.841 -99.200 -91.000 TYR 90 0.840 15.432 -8.298 -9.070 -99.200 -91.000 HIS 95 0.900 19.962 -8.966 9.537 -99.200 -91.000 TRP 99 1.040 27.389 0.469 17.350 -99.200 -91.000 TRP6 99 1.020 29.532 -0.341 16.745 -99.200 -91.000 TYR 105 0.840 12.612 -9.016 8.708 -99.200 -91.000 TYR 108 0.840 10.811 -1.217 2.036 -99.200 -91.000 HIS 110 0.900 8.088 -3.921 -7.766 -99.200 -91.000 PHE 111 1.000 15.243 -1.543 -4.535 -99.200 -91.000 TYR 112 0.840 9.985 0.656 -9.931 -99.200 -91.000 TYR 120 0.840 21.071 5.522 -11.586 -99.200 -91.000 HIS 123 0.900 9.821 4.529 -8.437 -99.200 -91.000 PHE 144 1.000 21.932 7.198 -4.389 -99.200 -91.000 TRP 166 1.040 20.603 6.049 1.622 -99.200 -91.000 TRP6 166 1.020 18.502 6.046 2.675 -99.200 -91.000 TRP 167 1.040 17.275 5.903 -3.363 -99.200 -91.000 TRP6 167 1.020 18.327 4.001 -2.405 -99.200 -91.000 PHE 168 1.000 20.960 11.793 1.865 -99.200 -91.000 TYR 180 0.840 31.325 1.394 11.258 -99.200 -91.000 TYR 181 0.840 29.858 9.219 13.792 -99.200 -91.000 PHE 190 1.000 19.917 15.018 11.800 -99.200 -91.000 TRP 195 1.040 15.572 1.196 9.135 -99.200 -91.000 TRP6 195 1.020 15.572 1.526 6.790 -99.200 -91.000 TYR 196 0.840 12.915 8.581 14.135 -99.200 -91.000 TYR 197 0.840 9.692 6.113 11.338 -99.200 -91.000 TRP 198 1.040 15.605 -1.781 15.339 -99.200 -91.000 TRP6 198 1.020 17.825 -2.559 15.089 -99.200 -91.000 TYR 203 0.840 22.179 2.733 18.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3sA1 GLU 280 HA -0.21 -0.04 0.17 -0.75 4.29 3.46 1z3sA1 GLU 280 HB2 -0.04 0.01 -0.04 -0.04 2.09 1.98 1z3sA1 GLU 280 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.87 1z3sA1 GLU 280 HG2 -0.11 -0.03 -0.01 -0.04 2.34 2.16 1z3sA1 GLU 280 HG3 -0.09 -0.02 -0.23 -0.04 2.34 1.96 1z3sA1 PHE 281 H 0.07 0.21 0.16 -0.55 8.34 8.23 1z3sA1 PHE 281 HA 0.01 0.19 0.88 -0.75 4.62 4.95 1z3sA1 PHE 281 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 1z3sA1 PHE 281 HB3 -0.01 -0.11 0.04 -0.04 3.06 2.94 1z3sA1 PHE 281 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.08 1z3sA1 PHE 281 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 1z3sA1 PHE 281 HZ -0.05 -0.00 -0.04 -0.04 7.32 7.18 1z3sA1 ARG 282 H 0.18 0.10 0.18 -0.55 8.46 8.37 1z3sA1 ARG 282 HA 0.16 0.32 0.71 -0.75 4.34 4.79 1z3sA1 ARG 282 HB2 0.09 0.06 0.08 -0.04 1.90 2.08 1z3sA1 ARG 282 HB3 0.09 0.04 0.06 -0.04 1.80 1.94 1z3sA1 ARG 282 HG2 0.11 -0.10 0.10 -0.04 1.67 1.74 1z3sA1 ARG 282 HG3 0.12 -0.03 -0.25 -0.04 1.67 1.47 1z3sA1 ARG 282 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 1z3sA1 ARG 282 HD3 0.07 0.06 -0.03 -0.04 3.22 3.27 1z3sA1 ASP 283 H 0.16 0.10 0.10 -0.55 8.40 8.21 1z3sA1 ASP 283 HA 0.17 0.19 0.31 -0.75 4.63 4.55 1z3sA1 ASP 283 HB2 0.16 -0.04 0.16 -0.04 2.71 2.95 1z3sA1 ASP 283 HB3 0.17 0.30 -0.10 -0.04 2.70 3.03 1z3sA1 CYS 284 H 0.06 0.25 0.05 -0.55 8.50 8.32 1z3sA1 CYS 284 HA -0.17 0.09 0.35 -0.75 4.58 4.09 1z3sA1 CYS 284 HB2 0.02 0.15 -0.47 -0.04 2.97 2.63 1z3sA1 CYS 284 HB3 -0.05 -0.05 -0.28 -0.04 2.97 2.55 1z3sA1 ALA 285 H -0.00 0.03 -0.27 -0.55 8.40 7.61 1z3sA1 ALA 285 HA -0.12 0.13 0.51 -0.75 4.34 4.10 1z3sA1 ALA 285 HB3 -0.09 0.02 0.07 -0.04 1.41 1.38 1z3sA1 GLU 286 H 0.03 0.05 -0.15 -0.55 8.60 7.98 1z3sA1 GLU 286 HA 0.06 0.12 0.38 -0.75 4.29 4.10 1z3sA1 GLU 286 HB2 0.10 0.00 0.10 -0.04 2.09 2.25 1z3sA1 GLU 286 HB3 0.19 -0.11 0.15 -0.04 1.99 2.19 1z3sA1 GLU 286 HG2 0.55 0.08 -0.17 -0.04 2.34 2.76 1z3sA1 GLU 286 HG3 0.16 0.04 0.03 -0.04 2.34 2.53 1z3sA1 VAL 287 H -0.17 0.25 -0.32 -0.55 8.24 7.44 1z3sA1 VAL 287 HA -1.02 0.06 0.33 -0.75 4.13 2.75 1z3sA1 VAL 287 HB -0.49 0.04 0.08 -0.04 2.12 1.70 1z3sA1 VAL 287 HG13 -1.20 0.03 -0.18 -0.04 0.97 -0.42 1z3sA1 VAL 287 HG23 -1.01 0.04 -0.09 -0.04 0.95 -0.15 1z3sA1 PHE 288 H -0.04 0.56 -0.13 -0.55 8.34 8.18 1z3sA1 PHE 288 HA -0.15 0.35 0.39 -0.75 4.62 4.46 1z3sA1 PHE 288 HB2 -0.16 -0.10 0.14 -0.04 3.15 2.99 1z3sA1 PHE 288 HB3 -0.14 0.09 0.16 -0.04 3.06 3.13 1z3sA1 PHE 288 HD2 -0.08 -0.03 -0.14 -0.04 7.28 6.98 1z3sA1 PHE 288 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.27 1z3sA1 PHE 288 HZ -0.04 -0.06 -0.02 -0.04 7.32 7.16 1z3sA1 LYS 289 H 0.08 0.41 -0.33 -0.55 8.42 8.04 1z3sA1 LYS 289 HA 0.01 0.07 0.44 -0.75 4.32 4.08 1z3sA1 LYS 289 HB2 0.06 0.05 0.10 -0.04 1.87 2.03 1z3sA1 LYS 289 HB3 0.04 -0.05 0.13 -0.04 1.79 1.87 1z3sA1 LYS 289 HG2 0.14 -0.02 -0.01 -0.04 1.46 1.52 1z3sA1 LYS 289 HG3 0.11 0.13 0.01 -0.04 1.46 1.67 1z3sA1 LYS 289 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 1z3sA1 LYS 289 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1z3sA1 LYS 289 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1z3sA1 LYS 289 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1z3sA1 SER 290 H -0.03 0.40 -0.62 -0.55 8.46 7.66 1z3sA1 SER 290 HA 0.05 0.14 0.82 -0.75 4.49 4.75 1z3sA1 SER 290 HB2 0.25 -0.06 0.14 -0.04 3.95 4.24 1z3sA1 SER 290 HB3 0.30 0.07 0.04 -0.04 3.93 4.30 1z3sA1 GLY 291 H -0.16 0.41 -0.28 -0.55 8.43 7.86 1z3sA1 GLY 291 HA2 -0.21 0.00 0.27 -0.51 4.01 3.57 1z3sA1 GLY 291 HA3 -0.16 0.17 0.84 -0.51 4.01 4.36 1z3sA1 HIS 292 H 0.00 0.24 -0.16 -0.55 8.41 7.95 1z3sA1 HIS 292 HA -0.08 -0.01 0.55 -0.75 4.63 4.33 1z3sA1 HIS 292 HB2 -0.33 0.13 0.08 -0.04 3.26 3.10 1z3sA1 HIS 292 HB3 -0.10 -0.02 -0.01 -0.04 3.20 3.03 1z3sA1 HIS 292 HD2 0.12 -0.02 -0.02 -0.04 6.97 7.00 1z3sA1 HIS 292 HE1 0.11 0.03 -0.03 -0.04 7.75 7.81 1z3sA1 THR 293 H -0.12 0.22 0.26 -0.55 8.28 8.10 1z3sA1 THR 293 HA -0.16 0.17 0.70 -0.75 4.39 4.35 1z3sA1 THR 293 HB -0.24 0.16 0.07 -0.04 4.32 4.27 1z3sA1 THR 293 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 1z3sA1 THR 294 H 0.06 0.07 -0.14 -0.55 8.28 7.72 1z3sA1 THR 294 HA 0.06 0.11 0.78 -0.75 4.39 4.58 1z3sA1 THR 294 HB 0.03 -0.01 0.03 -0.04 4.32 4.32 1z3sA1 THR 294 HG23 0.10 -0.01 0.01 -0.04 1.22 1.28 1z3sA1 ASN 295 H 0.07 0.06 0.16 -0.55 8.53 8.26 1z3sA1 ASN 295 HA 0.02 0.14 0.52 -0.75 4.76 4.70 1z3sA1 ASN 295 HB2 0.08 -0.00 0.14 -0.04 2.88 3.06 1z3sA1 ASN 295 HB3 0.15 0.05 0.05 -0.04 2.79 3.00 1z3sA1 ASN 295 HD21 0.12 -0.10 0.06 -0.04 7.03 7.07 1z3sA1 ASN 295 HD22 0.17 0.09 0.04 -0.04 7.74 8.00 1z3sA1 GLY 296 H -0.65 0.33 0.30 -0.55 8.43 7.87 1z3sA1 GLY 296 HA2 -0.28 -0.02 0.31 -0.51 4.01 3.51 1z3sA1 GLY 296 HA3 -0.28 0.23 0.74 -0.51 4.01 4.19 1z3sA1 ILE 297 H -0.27 0.13 0.14 -0.55 8.25 7.70 1z3sA1 ILE 297 HA -0.17 0.18 0.82 -0.75 4.18 4.26 1z3sA1 ILE 297 HB -0.15 -0.03 0.09 -0.04 1.89 1.75 1z3sA1 ILE 297 HG12 -0.06 -0.05 -0.13 -0.04 1.49 1.20 1z3sA1 ILE 297 HG13 -0.00 0.05 -0.25 -0.04 1.21 0.97 1z3sA1 ILE 297 HG23 -0.11 0.01 -0.23 -0.04 0.93 0.56 1z3sA1 ILE 297 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.71 1z3sA1 TYR 298 H 0.01 0.71 0.40 -0.55 8.29 8.85 1z3sA1 TYR 298 HA -0.10 0.17 0.86 -0.75 4.56 4.73 1z3sA1 TYR 298 HB2 -0.13 -0.05 -0.07 -0.04 3.06 2.77 1z3sA1 TYR 298 HB3 -0.15 0.04 -0.09 -0.04 2.98 2.74 1z3sA1 TYR 298 HD2 -0.23 -0.02 -0.12 -0.04 7.15 6.74 1z3sA1 TYR 298 HE2 -0.23 0.03 -0.12 -0.04 6.85 6.48 1z3sA1 THR 299 H 0.11 0.18 0.12 -0.55 8.28 8.14 1z3sA1 THR 299 HA 0.00 0.17 0.87 -0.75 4.39 4.68 1z3sA1 THR 299 HB 0.07 -0.00 0.16 -0.04 4.32 4.51 1z3sA1 THR 299 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 1z3sA1 LEU 300 H -0.04 0.80 0.40 -0.55 8.37 8.99 1z3sA1 LEU 300 HA 0.14 0.15 0.80 -0.75 4.35 4.68 1z3sA1 LEU 300 HB2 -0.23 -0.00 -0.08 -0.04 1.64 1.29 1z3sA1 LEU 300 HB3 0.12 0.12 -0.16 -0.04 1.64 1.68 1z3sA1 LEU 300 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 1z3sA1 LEU 300 HD13 0.07 0.01 -0.18 -0.04 0.93 0.79 1z3sA1 LEU 300 HD23 0.09 -0.02 -0.50 -0.04 0.89 0.42 1z3sA1 THR 301 H 0.14 0.66 0.31 -0.55 8.28 8.84 1z3sA1 THR 301 HA 0.15 0.16 1.09 -0.75 4.39 5.03 1z3sA1 THR 301 HB 0.12 0.10 -0.08 -0.04 4.32 4.42 1z3sA1 THR 301 HG23 0.05 -0.04 -0.17 -0.04 1.22 1.02 1z3sA1 PHE 302 H 0.48 0.75 0.15 -0.55 8.34 9.17 1z3sA1 PHE 302 HA 0.40 0.03 0.37 -0.75 4.62 4.67 1z3sA1 PHE 302 HB2 0.11 -0.08 -0.01 -0.04 3.15 3.13 1z3sA1 PHE 302 HB3 0.12 0.14 -0.14 -0.04 3.06 3.14 1z3sA1 PHE 302 HD2 0.11 0.14 -0.18 -0.04 7.28 7.30 1z3sA1 PHE 302 HE2 0.07 0.01 -0.20 -0.04 7.38 7.22 1z3sA1 PHE 302 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.34 1z3sA1 PRO 303 HA 0.10 0.10 0.61 -0.51 4.44 4.74 1z3sA1 PRO 303 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 1z3sA1 PRO 303 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1z3sA1 PRO 303 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.03 1z3sA1 PRO 303 HG3 -0.08 0.08 -0.20 -0.04 2.03 1.79 1z3sA1 PRO 303 HD2 0.03 0.01 0.19 -0.04 3.68 3.87 1z3sA1 PRO 303 HD3 -0.09 0.20 0.14 -0.04 3.65 3.87 1z3sA1 ASN 304 H 0.07 0.13 0.14 -0.55 8.53 8.32 1z3sA1 ASN 304 HA 0.05 -0.01 0.32 -0.75 4.76 4.37 1z3sA1 SER 305 H 0.09 0.36 -0.28 -0.55 8.46 8.09 1z3sA1 SER 305 HA 0.04 0.02 0.37 -0.75 4.49 4.16 1z3sA1 SER 305 HB2 0.03 0.19 -0.01 -0.04 3.95 4.12 1z3sA1 SER 305 HB3 0.15 0.09 -0.34 -0.04 3.93 3.79 1z3sA1 THR 306 H 0.02 0.07 0.14 -0.55 8.28 7.96 1z3sA1 THR 306 HA 0.05 0.27 0.85 -0.75 4.39 4.81 1z3sA1 THR 306 HB 0.02 0.01 -0.01 -0.04 4.32 4.30 1z3sA1 THR 306 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1z3sA1 GLU 307 H 0.00 -0.03 0.02 -0.55 8.60 8.04 1z3sA1 GLU 307 HA 0.01 0.04 0.53 -0.75 4.29 4.12 1z3sA1 GLU 307 HB2 -0.15 -0.03 0.12 -0.04 2.09 1.98 1z3sA1 GLU 307 HB3 -0.34 -0.03 0.10 -0.04 1.99 1.68 1z3sA1 GLU 307 HG2 0.09 0.12 -0.26 -0.04 2.34 2.24 1z3sA1 GLU 307 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.36 1z3sA1 GLU 308 H 0.07 0.06 0.23 -0.55 8.60 8.40 1z3sA1 GLU 308 HA 0.12 0.28 1.02 -0.75 4.29 4.96 1z3sA1 GLU 308 HB2 0.04 -0.09 0.08 -0.04 2.09 2.08 1z3sA1 GLU 308 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 1z3sA1 GLU 308 HG2 0.05 0.07 -0.10 -0.04 2.34 2.33 1z3sA1 GLU 308 HG3 0.05 0.04 -0.04 -0.04 2.34 2.35 1z3sA1 ILE 309 H -0.04 0.62 0.33 -0.55 8.25 8.60 1z3sA1 ILE 309 HA -0.04 0.07 0.67 -0.75 4.18 4.12 1z3sA1 ILE 309 HB -0.23 0.02 -0.46 -0.04 1.89 1.18 1z3sA1 ILE 309 HG12 -0.03 0.05 0.14 -0.04 1.49 1.61 1z3sA1 ILE 309 HG13 -0.39 -0.03 -0.05 -0.04 1.21 0.70 1z3sA1 ILE 309 HG23 -1.04 -0.02 -0.28 -0.04 0.93 -0.44 1z3sA1 ILE 309 HD13 -0.19 -0.07 -0.04 -0.04 0.88 0.54 1z3sA1 LYS 310 H -0.09 0.19 0.16 -0.55 8.42 8.12 1z3sA1 LYS 310 HA -0.07 0.26 0.94 -0.75 4.32 4.70 1z3sA1 LYS 310 HB2 -0.11 -0.02 0.15 -0.04 1.87 1.85 1z3sA1 LYS 310 HB3 -0.09 0.01 0.01 -0.04 1.79 1.68 1z3sA1 LYS 310 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1z3sA1 LYS 310 HG3 -0.05 0.01 0.07 -0.04 1.46 1.45 1z3sA1 LYS 310 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1z3sA1 LYS 310 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 1z3sA1 LYS 310 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1z3sA1 LYS 310 HE3 -0.07 0.00 -0.09 -0.04 2.99 2.80 1z3sA1 ALA 311 H -0.05 0.57 0.37 -0.55 8.40 8.75 1z3sA1 ALA 311 HA -0.00 0.17 0.88 -0.75 4.34 4.63 1z3sA1 ALA 311 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1z3sA1 TYR 312 H 0.31 0.23 0.20 -0.55 8.29 8.48 1z3sA1 TYR 312 HA 0.04 0.19 0.92 -0.75 4.56 4.95 1z3sA1 TYR 312 HB2 -0.03 0.10 -0.01 -0.04 3.06 3.07 1z3sA1 TYR 312 HB3 0.17 -0.05 0.11 -0.04 2.98 3.16 1z3sA1 TYR 312 HD2 0.03 -0.06 -0.40 -0.04 7.15 6.68 1z3sA1 TYR 312 HE2 0.02 -0.06 -0.14 -0.04 6.85 6.63 1z3sA1 CYS 313 H -0.36 0.78 0.34 -0.55 8.50 8.71 1z3sA1 CYS 313 HA 0.11 0.35 1.07 -0.75 4.58 5.35 1z3sA1 CYS 313 HB2 0.07 0.08 0.11 -0.04 2.97 3.19 1z3sA1 CYS 313 HB3 -0.05 -0.01 -0.13 -0.04 2.97 2.73 1z3sA1 ASP 314 H 0.24 0.60 0.18 -0.55 8.40 8.88 1z3sA1 ASP 314 HA 0.24 0.06 0.81 -0.75 4.63 4.99 1z3sA1 ASP 314 HB2 0.24 0.06 0.01 -0.04 2.71 2.99 1z3sA1 ASP 314 HB3 0.27 0.04 0.17 -0.04 2.70 3.13 1z3sA1 MET 315 H 0.12 0.23 0.05 -0.55 8.47 8.32 1z3sA1 MET 315 HA 0.09 -0.09 0.76 -0.75 4.52 4.53 1z3sA1 MET 315 HB2 0.15 0.07 -0.27 -0.04 2.15 2.06 1z3sA1 MET 315 HB3 0.35 0.09 0.00 -0.04 2.03 2.43 1z3sA1 MET 315 HG2 0.08 0.03 -0.40 -0.04 2.63 2.29 1z3sA1 MET 315 HG3 0.08 0.17 -0.47 -0.04 2.56 2.30 1z3sA1 MET 315 HE3 -0.26 0.09 -0.12 -0.04 2.10 1.77 1z3sA1 GLU 316 H 0.12 -0.04 -0.09 -0.55 8.60 8.05 1z3sA1 GLU 316 HA 0.09 0.29 0.77 -0.75 4.29 4.70 1z3sA1 GLU 316 HB2 0.07 -0.06 0.07 -0.04 2.09 2.13 1z3sA1 GLU 316 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 1z3sA1 GLU 316 HG2 0.06 0.06 0.01 -0.04 2.34 2.42 1z3sA1 GLU 316 HG3 0.09 0.05 -0.14 -0.04 2.34 2.30 1z3sA1 ALA 317 H 0.12 0.00 -0.22 -0.55 8.40 7.75 1z3sA1 ALA 317 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1z3sA1 ALA 317 HB3 -0.08 0.02 0.03 -0.04 1.41 1.33 1z3sA1 GLY 318 H 0.03 0.21 0.20 -0.55 8.43 8.32 1z3sA1 GLY 318 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1z3sA1 GLY 318 HA3 0.06 0.02 0.28 -0.51 4.01 3.85 1z3sA1 GLY 319 H 0.00 0.11 -0.06 -0.55 8.43 7.93 1z3sA1 GLY 319 HA2 -0.11 -0.04 0.33 -0.51 4.01 3.68 1z3sA1 GLY 319 HA3 -0.13 0.16 0.52 -0.51 4.01 4.06 1z3sA1 GLY 320 H 0.04 0.48 -0.92 -0.55 8.43 7.49 1z3sA1 GLY 320 HA2 0.02 -0.01 0.10 -0.51 4.01 3.61 1z3sA1 GLY 320 HA3 -0.39 0.19 0.40 -0.51 4.01 3.70 1z3sA1 GLY 321 H -0.25 0.10 0.09 -0.55 8.43 7.82 1z3sA1 GLY 321 HA2 -0.18 0.11 0.12 -0.51 4.01 3.55 1z3sA1 GLY 321 HA3 -0.48 0.10 0.41 -0.51 4.01 3.53 1z3sA1 TRP 322 H -0.01 0.27 -0.32 -0.55 7.97 7.37 1z3sA1 TRP 322 HA -0.02 0.25 0.52 -0.75 4.62 4.62 1z3sA1 TRP 322 HB2 -0.01 -0.08 0.14 -0.04 3.23 3.23 1z3sA1 TRP 322 HB3 -0.01 -0.03 -0.11 -0.04 3.23 3.03 1z3sA1 TRP 322 HD1 -0.08 -0.06 -0.02 -0.04 7.22 7.02 1z3sA1 TRP 322 HE1 -0.11 0.40 0.10 -0.04 10.20 10.55 1z3sA1 TRP 322 HE3 -0.01 0.00 -0.44 -0.04 7.59 7.10 1z3sA1 TRP 322 HZ2 -0.09 0.01 -0.05 -0.04 7.44 7.27 1z3sA1 TRP 322 HZ3 0.00 0.02 -0.24 -0.04 7.13 6.88 1z3sA1 TRP 322 HH2 -0.03 -0.02 -0.13 -0.04 7.19 6.97 1z3sA1 THR 323 H 0.26 0.79 0.40 -0.55 8.28 9.19 1z3sA1 THR 323 HA 0.15 0.17 0.91 -0.75 4.39 4.87 1z3sA1 THR 323 HB 0.14 0.05 0.23 -0.04 4.32 4.70 1z3sA1 THR 323 HG23 0.13 0.03 -0.14 -0.04 1.22 1.19 1z3sA1 ILE 324 H 0.20 0.59 0.32 -0.55 8.25 8.81 1z3sA1 ILE 324 HA 0.02 0.13 0.72 -0.75 4.18 4.29 1z3sA1 ILE 324 HB 0.31 -0.08 0.19 -0.04 1.89 2.27 1z3sA1 ILE 324 HG12 0.29 0.08 0.00 -0.04 1.49 1.82 1z3sA1 ILE 324 HG13 0.16 -0.01 -0.06 -0.04 1.21 1.27 1z3sA1 ILE 324 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.65 1z3sA1 ILE 324 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 1z3sA1 ILE 325 H -0.16 0.73 0.45 -0.55 8.25 8.72 1z3sA1 ILE 325 HA -0.30 0.18 0.91 -0.75 4.18 4.22 1z3sA1 ILE 325 HB -0.46 0.01 0.10 -0.04 1.89 1.50 1z3sA1 ILE 325 HG12 -0.20 0.06 -0.17 -0.04 1.49 1.13 1z3sA1 ILE 325 HG13 -0.34 -0.01 -0.26 -0.04 1.21 0.56 1z3sA1 ILE 325 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.68 1z3sA1 ILE 325 HD13 -0.19 -0.01 -0.12 -0.04 0.88 0.52 1z3sA1 GLN 326 H -0.30 0.27 0.22 -0.55 8.47 8.10 1z3sA1 GLN 326 HA -0.41 0.34 0.48 -0.75 4.36 4.02 1z3sA1 GLN 326 HB2 0.46 0.05 0.21 -0.04 2.15 2.83 1z3sA1 GLN 326 HB3 -0.25 0.12 -0.21 -0.04 2.02 1.63 1z3sA1 GLN 326 HG2 0.35 -0.01 -0.10 -0.04 2.40 2.60 1z3sA1 GLN 326 HG3 0.02 -0.25 0.04 -0.04 2.39 2.15 1z3sA1 GLN 326 HE21 0.07 0.06 -0.25 -0.04 6.97 6.81 1z3sA1 GLN 326 HE22 0.46 0.02 -0.15 -0.04 7.69 7.98 1z3sA1 ARG 327 H 0.01 0.38 0.34 -0.55 8.46 8.64 1z3sA1 ARG 327 HA -0.02 0.27 0.96 -0.75 4.34 4.80 1z3sA1 ARG 327 HB2 -0.04 -0.02 -0.13 -0.04 1.90 1.67 1z3sA1 ARG 327 HB3 0.10 0.07 0.14 -0.04 1.80 2.06 1z3sA1 ARG 327 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 1z3sA1 ARG 327 HG3 -0.05 -0.02 0.09 -0.04 1.67 1.65 1z3sA1 ARG 327 HD2 0.02 -0.04 -0.36 -0.04 3.22 2.80 1z3sA1 ARG 327 HD3 -0.06 -0.06 -0.15 -0.04 3.22 2.91 1z3sA1 ARG 328 H 0.01 0.91 0.46 -0.55 8.46 9.29 1z3sA1 ARG 328 HA 0.05 -0.02 0.82 -0.75 4.34 4.44 1z3sA1 ARG 328 HB2 0.02 -0.11 0.10 -0.04 1.90 1.88 1z3sA1 ARG 328 HB3 0.11 0.05 0.01 -0.04 1.80 1.93 1z3sA1 ARG 328 HG2 -0.08 -0.07 -0.33 -0.04 1.67 1.15 1z3sA1 ARG 328 HG3 -0.10 0.21 -0.02 -0.04 1.67 1.72 1z3sA1 ARG 328 HD2 -0.10 -0.13 0.09 -0.04 3.22 3.04 1z3sA1 ARG 328 HD3 -0.33 0.07 0.07 -0.04 3.22 2.99 1z3sA1 GLU 329 H 0.04 -0.52 0.31 -0.55 8.60 7.89 1z3sA1 GLU 329 HA 0.04 0.19 0.64 -0.75 4.29 4.41 1z3sA1 GLU 329 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1z3sA1 GLU 329 HB3 -0.01 0.13 -0.04 -0.04 1.99 2.03 1z3sA1 GLU 329 HG2 0.01 -0.20 -0.35 -0.04 2.34 1.76 1z3sA1 GLU 329 HG3 -0.02 0.08 -0.47 -0.04 2.34 1.89 1z3sA1 ASP 330 H -0.04 -0.40 0.22 -0.55 8.40 7.64 1z3sA1 ASP 330 HA -0.29 -0.20 0.54 -0.75 4.63 3.93 1z3sA1 ASP 330 HB2 -1.25 0.11 -0.11 -0.04 2.71 1.41 1z3sA1 ASP 330 HB3 -0.24 0.20 0.48 -0.04 2.70 3.10 1z3sA1 GLY 331 H -0.05 0.08 0.19 -0.55 8.43 8.11 1z3sA1 GLY 331 HA2 -0.03 0.23 0.58 -0.51 4.01 4.29 1z3sA1 GLY 331 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1z3sA1 SER 332 H -0.12 -0.01 0.11 -0.55 8.46 7.89 1z3sA1 SER 332 HA 0.02 -0.14 0.47 -0.75 4.49 4.08 1z3sA1 SER 332 HB2 -0.04 0.05 -0.05 -0.04 3.95 3.87 1z3sA1 SER 332 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 1z3sA1 VAL 333 H 0.21 -0.03 0.11 -0.55 8.24 7.99 1z3sA1 VAL 333 HA 0.06 0.29 0.91 -0.75 4.13 4.64 1z3sA1 VAL 333 HB 0.27 -0.06 -0.07 -0.04 2.12 2.22 1z3sA1 VAL 333 HG13 0.06 0.05 -0.10 -0.04 0.97 0.94 1z3sA1 VAL 333 HG23 0.13 0.06 -0.09 -0.04 0.95 1.01 1z3sA1 ASP 334 H 0.20 -0.09 0.02 -0.55 8.40 7.99 1z3sA1 ASP 334 HA 0.11 -0.01 0.36 -0.75 4.63 4.33 1z3sA1 ASP 334 HB2 0.01 0.02 -0.09 -0.04 2.71 2.60 1z3sA1 ASP 334 HB3 -0.05 0.37 0.54 -0.04 2.70 3.52 1z3sA1 PHE 335 H 0.31 0.17 0.05 -0.55 8.34 8.32 1z3sA1 PHE 335 HA -0.05 0.25 0.85 -0.75 4.62 4.92 1z3sA1 PHE 335 HB2 0.12 0.08 -0.02 -0.04 3.15 3.29 1z3sA1 PHE 335 HB3 0.21 0.08 0.18 -0.04 3.06 3.49 1z3sA1 PHE 335 HD2 0.26 -0.12 -0.08 -0.04 7.28 7.29 1z3sA1 PHE 335 HE2 0.26 -0.05 -0.08 -0.04 7.38 7.47 1z3sA1 PHE 335 HZ 0.16 0.07 -0.05 -0.04 7.32 7.45 1z3sA1 GLN 336 H 0.04 0.10 -0.24 -0.55 8.47 7.82 1z3sA1 GLN 336 HA 0.12 0.07 0.69 -0.75 4.36 4.47 1z3sA1 GLN 336 HB2 0.02 -0.00 0.13 -0.04 2.15 2.26 1z3sA1 GLN 336 HB3 0.03 0.02 0.18 -0.04 2.02 2.20 1z3sA1 GLN 336 HG2 0.07 -0.14 0.09 -0.04 2.40 2.38 1z3sA1 GLN 336 HG3 0.08 0.01 -0.06 -0.04 2.39 2.38 1z3sA1 GLN 336 HE21 0.02 0.06 0.03 -0.04 6.97 7.04 1z3sA1 GLN 336 HE22 0.03 -0.04 0.06 -0.04 7.69 7.70 1z3sA1 ARG 337 H -0.00 0.43 -0.37 -0.55 8.46 7.97 1z3sA1 ARG 337 HA -0.19 0.16 0.66 -0.75 4.34 4.22 1z3sA1 ARG 337 HB2 -0.96 0.03 -0.09 -0.04 1.90 0.84 1z3sA1 ARG 337 HB3 -0.66 -0.09 0.02 -0.04 1.80 1.02 1z3sA1 ARG 337 HG2 -0.90 -0.11 -0.28 -0.04 1.67 0.34 1z3sA1 ARG 337 HG3 -2.91 0.02 -0.10 -0.04 1.67 -1.36 1z3sA1 ARG 337 HD2 -0.36 -0.04 -0.38 -0.04 3.22 2.40 1z3sA1 ARG 337 HD3 -0.49 0.43 -0.15 -0.04 3.22 2.97 1z3sA1 THR 338 H -0.06 0.13 0.12 -0.55 8.28 7.91 1z3sA1 THR 338 HA 0.14 0.10 0.42 -0.75 4.39 4.30 1z3sA1 THR 338 HB 0.15 -0.07 0.17 -0.04 4.32 4.54 1z3sA1 THR 338 HG23 0.04 0.06 0.05 -0.04 1.22 1.33 1z3sA1 TRP 339 H 0.37 0.19 0.10 -0.55 7.97 8.08 1z3sA1 TRP 339 HA 0.21 0.14 0.35 -0.75 4.62 4.57 1z3sA1 TRP 339 HB2 0.11 0.02 -0.01 -0.04 3.23 3.31 1z3sA1 TRP 339 HB3 0.10 -0.01 0.08 -0.04 3.23 3.36 1z3sA1 TRP 339 HD1 0.12 -0.02 -0.21 -0.04 7.22 7.06 1z3sA1 TRP 339 HE1 0.14 0.00 -0.08 -0.04 10.20 10.22 1z3sA1 TRP 339 HE3 0.17 -0.13 -0.08 -0.04 7.59 7.50 1z3sA1 TRP 339 HZ2 -0.07 -0.02 -0.03 -0.04 7.44 7.28 1z3sA1 TRP 339 HZ3 0.26 0.26 -0.21 -0.04 7.13 7.41 1z3sA1 TRP 339 HH2 0.19 0.08 -0.09 -0.04 7.19 7.33 1z3sA1 LYS 340 H 0.28 0.07 -0.10 -0.55 8.42 8.12 1z3sA1 LYS 340 HA 0.14 0.13 0.38 -0.75 4.32 4.22 1z3sA1 LYS 340 HB2 0.20 0.04 0.09 -0.04 1.87 2.15 1z3sA1 LYS 340 HB3 0.12 -0.05 0.06 -0.04 1.79 1.87 1z3sA1 LYS 340 HG2 0.09 0.03 -0.16 -0.04 1.46 1.38 1z3sA1 LYS 340 HG3 0.13 0.03 0.03 -0.04 1.46 1.60 1z3sA1 LYS 340 HD2 0.11 0.01 0.01 -0.04 1.69 1.77 1z3sA1 LYS 340 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.69 1z3sA1 LYS 340 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 1z3sA1 LYS 340 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 1z3sA1 GLU 341 H 0.07 -0.01 -0.32 -0.55 8.60 7.79 1z3sA1 GLU 341 HA 0.08 0.17 0.32 -0.75 4.29 4.11 1z3sA1 GLU 341 HB2 -0.18 0.01 -0.01 -0.04 2.09 1.88 1z3sA1 GLU 341 HB3 -0.14 0.09 -0.06 -0.04 1.99 1.84 1z3sA1 GLU 341 HG2 -0.02 0.13 0.00 -0.04 2.34 2.41 1z3sA1 GLU 341 HG3 0.00 -0.14 0.04 -0.04 2.34 2.20 1z3sA1 TYR 342 H 0.13 0.50 -0.28 -0.55 8.29 8.09 1z3sA1 TYR 342 HA 0.19 0.04 0.41 -0.75 4.56 4.45 1z3sA1 TYR 342 HB2 -0.18 0.10 0.04 -0.04 3.06 2.98 1z3sA1 TYR 342 HB3 -0.43 0.00 -0.04 -0.04 2.98 2.47 1z3sA1 TYR 342 HD2 -1.20 0.09 -0.08 -0.04 7.15 5.93 1z3sA1 TYR 342 HE2 -0.52 0.01 0.10 -0.04 6.85 6.40 1z3sA1 LYS 343 H -0.04 0.28 -0.59 -0.55 8.42 7.52 1z3sA1 LYS 343 HA -0.23 -0.05 0.62 -0.75 4.32 3.91 1z3sA1 LYS 343 HB2 -0.22 0.04 0.08 -0.04 1.87 1.73 1z3sA1 LYS 343 HB3 0.01 0.21 0.23 -0.04 1.79 2.20 1z3sA1 LYS 343 HG2 0.12 0.02 -0.22 -0.04 1.46 1.34 1z3sA1 LYS 343 HG3 0.17 -0.09 0.04 -0.04 1.46 1.53 1z3sA1 LYS 343 HD2 0.33 -0.01 -0.03 -0.04 1.69 1.94 1z3sA1 LYS 343 HD3 0.19 0.01 -0.01 -0.04 1.68 1.83 1z3sA1 LYS 343 HE2 0.18 0.02 -0.03 -0.04 2.99 3.12 1z3sA1 LYS 343 HE3 0.32 -0.04 -0.01 -0.04 2.99 3.22 1z3sA1 VAL 344 H 0.09 0.43 0.03 -0.55 8.24 8.24 1z3sA1 VAL 344 HA 0.14 0.11 0.97 -0.75 4.13 4.58 1z3sA1 VAL 344 HB 0.09 0.01 0.16 -0.04 2.12 2.35 1z3sA1 VAL 344 HG13 0.09 -0.00 -0.01 -0.04 0.97 1.00 1z3sA1 VAL 344 HG23 0.09 0.06 -0.06 -0.04 0.95 1.00 1z3sA1 GLY 345 H 0.19 0.26 -0.20 -0.55 8.43 8.13 1z3sA1 GLY 345 HA2 0.08 -0.15 0.00 -0.51 4.01 3.43 1z3sA1 GLY 345 HA3 0.04 0.35 0.41 -0.51 4.01 4.30 1z3sA1 PHE 346 H -0.35 0.03 0.19 -0.55 8.34 7.65 1z3sA1 PHE 346 HA -0.02 0.19 0.60 -0.75 4.62 4.63 1z3sA1 PHE 346 HB2 -0.14 0.01 0.09 -0.04 3.15 3.07 1z3sA1 PHE 346 HB3 -0.11 0.07 -0.08 -0.04 3.06 2.90 1z3sA1 PHE 346 HD2 -0.31 0.13 -0.42 -0.04 7.28 6.63 1z3sA1 PHE 346 HE2 -1.81 -0.01 -0.18 -0.04 7.38 5.33 1z3sA1 PHE 346 HZ -1.24 0.05 -0.02 -0.04 7.32 6.07 1z3sA1 GLY 347 H 0.14 0.12 0.17 -0.55 8.43 8.32 1z3sA1 GLY 347 HA2 0.09 0.04 0.39 -0.51 4.01 4.02 1z3sA1 GLY 347 HA3 0.10 0.18 0.74 -0.51 4.01 4.52 1z3sA1 ASN 348 H 0.05 0.36 0.19 -0.55 8.53 8.59 1z3sA1 ASN 348 HA -0.10 0.31 0.99 -0.75 4.76 5.20 1z3sA1 ASN 348 HB2 -0.02 0.05 -0.05 -0.04 2.88 2.82 1z3sA1 ASN 348 HB3 -0.02 -0.08 0.06 -0.04 2.79 2.70 1z3sA1 ASN 348 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 1z3sA1 ASN 348 HD22 -0.05 0.06 0.02 -0.04 7.74 7.73 1z3sA1 PRO 349 HA -1.58 0.09 0.24 -0.51 4.44 2.68 1z3sA1 PRO 349 HB2 -0.18 -0.02 -0.13 -0.04 2.28 1.91 1z3sA1 PRO 349 HB3 -0.34 -0.03 -0.23 -0.04 2.02 1.39 1z3sA1 PRO 349 HG2 -0.22 0.03 -0.08 -0.04 2.03 1.71 1z3sA1 PRO 349 HG3 -0.53 0.16 -0.02 -0.04 2.03 1.61 1z3sA1 PRO 349 HD2 -0.17 0.06 0.14 -0.04 3.68 3.67 1z3sA1 PRO 349 HD3 -0.22 0.25 0.15 -0.04 3.65 3.79 1z3sA1 SER 350 H -0.11 0.03 -0.42 -0.55 8.46 7.42 1z3sA1 SER 350 HA 0.02 0.08 0.40 -0.75 4.49 4.24 1z3sA1 SER 350 HB2 -0.03 -0.04 -0.04 -0.04 3.95 3.80 1z3sA1 SER 350 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 1z3sA1 GLY 351 H -0.03 0.24 -0.44 -0.55 8.43 7.66 1z3sA1 GLY 351 HA2 -0.00 0.20 0.76 -0.51 4.01 4.46 1z3sA1 GLY 351 HA3 0.02 -0.11 0.28 -0.51 4.01 3.70 1z3sA1 GLU 352 H 0.10 0.03 0.09 -0.55 8.60 8.27 1z3sA1 GLU 352 HA 0.20 0.22 0.63 -0.75 4.29 4.59 1z3sA1 GLU 352 HB2 0.23 -0.07 0.06 -0.04 2.09 2.27 1z3sA1 GLU 352 HB3 0.41 0.17 0.14 -0.04 1.99 2.68 1z3sA1 GLU 352 HG2 0.09 0.09 -0.09 -0.04 2.34 2.39 1z3sA1 GLU 352 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 1z3sA1 TYR 353 H 0.26 0.23 0.33 -0.55 8.29 8.55 1z3sA1 TYR 353 HA -0.09 0.09 0.43 -0.75 4.56 4.23 1z3sA1 TYR 353 HB2 -0.11 0.10 -0.03 -0.04 3.06 2.98 1z3sA1 TYR 353 HB3 -0.02 0.16 -0.61 -0.04 2.98 2.47 1z3sA1 TYR 353 HD2 -0.07 -0.08 -0.21 -0.04 7.15 6.75 1z3sA1 TYR 353 HE2 -0.06 0.08 -0.07 -0.04 6.85 6.75 1z3sA1 TRP 354 H -0.23 0.33 0.26 -0.55 7.97 7.79 1z3sA1 TRP 354 HA -0.32 0.30 1.17 -0.75 4.62 5.01 1z3sA1 TRP 354 HB2 -1.11 -0.00 -0.03 -0.04 3.23 2.05 1z3sA1 TRP 354 HB3 -1.44 -0.12 0.09 -0.04 3.23 1.72 1z3sA1 TRP 354 HD1 -0.18 -0.04 -0.02 -0.04 7.22 6.94 1z3sA1 TRP 354 HE1 -0.19 0.12 0.09 -0.04 10.20 10.18 1z3sA1 TRP 354 HE3 0.24 0.01 0.14 -0.04 7.59 7.93 1z3sA1 TRP 354 HZ2 -0.44 0.00 -0.03 -0.04 7.44 6.93 1z3sA1 TRP 354 HZ3 0.30 -0.06 -0.03 -0.04 7.13 7.30 1z3sA1 TRP 354 HH2 0.00 -0.04 -0.04 -0.04 7.19 7.07 1z3sA1 LEU 355 H 0.14 0.04 0.05 -0.55 8.37 8.06 1z3sA1 LEU 355 HA 0.08 0.05 0.40 -0.75 4.35 4.12 1z3sA1 LEU 355 HB2 -0.17 -0.02 -0.15 -0.04 1.64 1.26 1z3sA1 LEU 355 HB3 -0.47 0.25 0.30 -0.04 1.64 1.68 1z3sA1 LEU 355 HG -0.08 -0.01 -0.21 -0.04 1.64 1.30 1z3sA1 LEU 355 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1z3sA1 LEU 355 HD23 0.01 0.07 -0.02 -0.04 0.89 0.90 1z3sA1 GLY 356 H -0.74 0.69 0.10 -0.55 8.43 7.93 1z3sA1 GLY 356 HA2 0.10 -0.02 -0.01 -0.51 4.01 3.58 1z3sA1 GLY 356 HA3 0.00 0.21 0.62 -0.51 4.01 4.33 1z3sA1 ASN 357 H -0.01 0.54 0.36 -0.55 8.53 8.88 1z3sA1 ASN 357 HA -0.26 0.07 0.52 -0.75 4.76 4.33 1z3sA1 ASN 357 HB2 -0.75 -0.04 0.11 -0.04 2.88 2.16 1z3sA1 ASN 357 HB3 -1.71 -0.02 -0.02 -0.04 2.79 0.99 1z3sA1 ASN 357 HD21 -1.90 -0.04 -0.10 -0.04 7.03 4.95 1z3sA1 ASN 357 HD22 -0.87 -0.06 -0.20 -0.04 7.74 6.57 1z3sA1 GLU 358 H -0.09 0.63 0.12 -0.55 8.60 8.71 1z3sA1 GLU 358 HA 0.11 0.02 0.44 -0.75 4.29 4.11 1z3sA1 GLU 358 HB2 0.20 -0.05 0.10 -0.04 2.09 2.29 1z3sA1 GLU 358 HB3 0.29 0.08 0.11 -0.04 1.99 2.43 1z3sA1 GLU 358 HG2 0.21 -0.00 -0.02 -0.04 2.34 2.49 1z3sA1 GLU 358 HG3 0.47 0.05 -0.18 -0.04 2.34 2.64 1z3sA1 PHE 359 H 0.17 0.19 -0.20 -0.55 8.34 7.95 1z3sA1 PHE 359 HA -0.40 0.07 0.38 -0.75 4.62 3.92 1z3sA1 PHE 359 HB2 -0.68 0.03 0.01 -0.04 3.15 2.46 1z3sA1 PHE 359 HB3 -0.28 0.09 -0.01 -0.04 3.06 2.82 1z3sA1 PHE 359 HD2 -1.01 -0.01 -0.14 -0.04 7.28 6.08 1z3sA1 PHE 359 HE2 -0.21 0.06 -0.23 -0.04 7.38 6.96 1z3sA1 PHE 359 HZ -0.11 0.20 -0.06 -0.04 7.32 7.31 1z3sA1 VAL 360 H -0.08 0.48 -0.12 -0.55 8.24 7.96 1z3sA1 VAL 360 HA -0.35 0.01 0.31 -0.75 4.13 3.35 1z3sA1 VAL 360 HB -0.12 0.06 0.10 -0.04 2.12 2.12 1z3sA1 VAL 360 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1z3sA1 VAL 360 HG23 -0.14 0.04 0.03 -0.04 0.95 0.84 1z3sA1 SER 361 H -0.11 0.48 -0.33 -0.55 8.46 7.94 1z3sA1 SER 361 HA -0.03 -0.03 0.38 -0.75 4.49 4.06 1z3sA1 SER 361 HB2 0.14 0.04 0.04 -0.04 3.95 4.12 1z3sA1 SER 361 HB3 0.15 0.03 0.08 -0.04 3.93 4.14 1z3sA1 GLN 362 H -0.08 0.46 -0.19 -0.55 8.47 8.11 1z3sA1 GLN 362 HA 0.00 0.00 0.46 -0.75 4.36 4.07 1z3sA1 GLN 362 HB2 -0.15 0.09 0.22 -0.04 2.15 2.27 1z3sA1 GLN 362 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1z3sA1 GLN 362 HG2 0.12 -0.10 0.02 -0.04 2.40 2.40 1z3sA1 GLN 362 HG3 0.18 0.29 0.09 -0.04 2.39 2.91 1z3sA1 GLN 362 HE21 0.22 0.01 -0.05 -0.04 6.97 7.12 1z3sA1 GLN 362 HE22 0.24 -0.09 -0.03 -0.04 7.69 7.76 1z3sA1 LEU 363 H -0.46 0.63 -0.02 -0.55 8.37 7.97 1z3sA1 LEU 363 HA -0.21 0.01 0.45 -0.75 4.35 3.85 1z3sA1 LEU 363 HB2 -0.69 0.09 0.18 -0.04 1.64 1.18 1z3sA1 LEU 363 HB3 -0.70 -0.03 -0.02 -0.04 1.64 0.85 1z3sA1 LEU 363 HG -1.17 0.04 0.03 -0.04 1.64 0.50 1z3sA1 LEU 363 HD13 -0.24 -0.00 -0.00 -0.04 0.93 0.64 1z3sA1 LEU 363 HD23 -0.04 0.02 0.02 -0.04 0.89 0.84 1z3sA1 THR 364 H -0.29 0.73 0.06 -0.55 8.28 8.23 1z3sA1 THR 364 HA 0.05 0.08 0.43 -0.75 4.39 4.19 1z3sA1 THR 364 HB -0.07 0.05 0.38 -0.04 4.32 4.65 1z3sA1 THR 364 HG23 -0.23 -0.02 0.05 -0.04 1.22 0.98 1z3sA1 ASN 365 H -0.03 0.28 -0.74 -0.55 8.53 7.49 1z3sA1 ASN 365 HA -0.07 0.13 0.87 -0.75 4.76 4.94 1z3sA1 ASN 365 HB2 0.00 0.16 0.10 -0.04 2.88 3.11 1z3sA1 ASN 365 HB3 -0.01 -0.11 0.08 -0.04 2.79 2.70 1z3sA1 ASN 365 HD21 0.16 0.19 0.05 -0.04 7.03 7.39 1z3sA1 ASN 365 HD22 0.06 0.57 0.10 -0.04 7.74 8.42 1z3sA1 GLN 366 H 0.03 0.52 0.04 -0.55 8.47 8.52 1z3sA1 GLN 366 HA 0.01 0.02 0.61 -0.75 4.36 4.24 1z3sA1 GLN 366 HB2 0.01 0.11 0.21 -0.04 2.15 2.44 1z3sA1 GLN 366 HB3 0.07 0.05 0.17 -0.04 2.02 2.28 1z3sA1 GLN 366 HG2 0.02 -0.04 0.01 -0.04 2.40 2.36 1z3sA1 GLN 366 HG3 0.02 -0.04 0.09 -0.04 2.39 2.41 1z3sA1 GLN 366 HE21 0.03 -0.03 0.01 -0.04 6.97 6.95 1z3sA1 GLN 366 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1z3sA1 GLN 367 H 0.15 0.39 -0.00 -0.55 8.47 8.46 1z3sA1 GLN 367 HA -0.01 0.09 0.42 -0.75 4.36 4.10 1z3sA1 GLN 367 HB2 -0.09 -0.07 0.11 -0.04 2.15 2.06 1z3sA1 GLN 367 HB3 -0.02 0.10 -0.19 -0.04 2.02 1.87 1z3sA1 GLN 367 HG2 0.05 -0.00 -0.15 -0.04 2.40 2.26 1z3sA1 GLN 367 HG3 -0.39 0.06 -0.38 -0.04 2.39 1.64 1z3sA1 GLN 367 HE21 -0.08 -0.05 -0.07 -0.04 6.97 6.73 1z3sA1 GLN 367 HE22 -0.00 0.00 -0.10 -0.04 7.69 7.55 1z3sA1 ARG 368 H -0.06 0.08 0.11 -0.55 8.46 8.04 1z3sA1 ARG 368 HA 0.35 0.13 0.57 -0.75 4.34 4.64 1z3sA1 ARG 368 HB2 -0.10 -0.07 0.20 -0.04 1.90 1.89 1z3sA1 ARG 368 HB3 -0.12 0.08 0.03 -0.04 1.80 1.75 1z3sA1 ARG 368 HG2 -0.60 0.04 0.01 -0.04 1.67 1.08 1z3sA1 ARG 368 HG3 -0.15 -0.03 0.04 -0.04 1.67 1.49 1z3sA1 ARG 368 HD2 -0.15 -0.02 0.04 -0.04 3.22 3.05 1z3sA1 ARG 368 HD3 -0.22 0.02 0.02 -0.04 3.22 3.00 1z3sA1 TYR 369 H 0.48 0.26 0.36 -0.55 8.29 8.84 1z3sA1 TYR 369 HA 0.11 0.15 0.99 -0.75 4.56 5.05 1z3sA1 TYR 369 HB2 0.19 0.18 0.19 -0.04 3.06 3.57 1z3sA1 TYR 369 HB3 0.20 0.00 0.01 -0.04 2.98 3.16 1z3sA1 TYR 369 HD2 0.06 0.12 -0.11 -0.04 7.15 7.18 1z3sA1 TYR 369 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.67 1z3sA1 VAL 370 H 0.25 0.71 0.44 -0.55 8.24 9.08 1z3sA1 VAL 370 HA 0.27 0.20 0.65 -0.75 4.13 4.49 1z3sA1 VAL 370 HB 0.17 0.12 0.15 -0.04 2.12 2.52 1z3sA1 VAL 370 HG13 0.31 0.01 -0.19 -0.04 0.97 1.06 1z3sA1 VAL 370 HG23 0.14 -0.00 -0.01 -0.04 0.95 1.04 1z3sA1 LEU 371 H 0.23 0.34 0.19 -0.55 8.37 8.58 1z3sA1 LEU 371 HA -0.02 0.27 1.07 -0.75 4.35 4.92 1z3sA1 LEU 371 HB2 -0.67 0.02 -0.11 -0.04 1.64 0.84 1z3sA1 LEU 371 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.55 1z3sA1 LEU 371 HG -0.20 -0.04 -0.34 -0.04 1.64 1.02 1z3sA1 LEU 371 HD13 -0.63 0.04 -0.10 -0.04 0.93 0.20 1z3sA1 LEU 371 HD23 -0.87 -0.02 -0.11 -0.04 0.89 -0.14 1z3sA1 LYS 372 H -0.06 0.86 0.40 -0.55 8.42 9.06 1z3sA1 LYS 372 HA -0.01 0.24 1.15 -0.75 4.32 4.94 1z3sA1 LYS 372 HB2 -0.28 0.02 -0.05 -0.04 1.87 1.52 1z3sA1 LYS 372 HB3 -0.75 -0.00 0.12 -0.04 1.79 1.12 1z3sA1 LYS 372 HG2 -0.42 -0.07 -0.24 -0.04 1.46 0.69 1z3sA1 LYS 372 HG3 -0.16 0.05 -0.02 -0.04 1.46 1.28 1z3sA1 LYS 372 HD2 -0.38 0.03 -0.09 -0.04 1.69 1.21 1z3sA1 LYS 372 HD3 -1.18 0.02 -0.09 -0.04 1.68 0.39 1z3sA1 LYS 372 HE2 -0.67 -0.04 -0.12 -0.04 2.99 2.12 1z3sA1 LYS 372 HE3 -0.46 0.02 -0.10 -0.04 2.99 2.41 1z3sA1 ILE 373 H -0.07 0.64 0.35 -0.55 8.25 8.63 1z3sA1 ILE 373 HA -0.19 0.32 1.22 -0.75 4.18 4.78 1z3sA1 ILE 373 HB -0.36 -0.09 0.21 -0.04 1.89 1.61 1z3sA1 ILE 373 HG12 -0.14 0.02 -0.08 -0.04 1.49 1.25 1z3sA1 ILE 373 HG13 -0.07 -0.00 -0.24 -0.04 1.21 0.86 1z3sA1 ILE 373 HG23 -0.59 -0.01 -0.19 -0.04 0.93 0.10 1z3sA1 ILE 373 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 1z3sA1 HIS 374 H -0.13 0.66 0.39 -0.55 8.41 8.79 1z3sA1 HIS 374 HA -0.23 0.22 1.11 -0.75 4.63 4.97 1z3sA1 HIS 374 HB2 -0.26 -0.01 0.03 -0.04 3.26 2.98 1z3sA1 HIS 374 HB3 -0.20 -0.04 0.12 -0.04 3.20 3.04 1z3sA1 HIS 374 HD2 -0.14 -0.06 -0.36 -0.04 6.97 6.37 1z3sA1 HIS 374 HE1 -0.12 -0.03 -0.07 -0.04 7.75 7.48 1z3sA1 LEU 375 H -0.73 0.76 0.45 -0.55 8.37 8.30 1z3sA1 LEU 375 HA -0.13 0.29 1.18 -0.75 4.35 4.93 1z3sA1 LEU 375 HB2 -0.64 -0.08 -0.02 -0.04 1.64 0.86 1z3sA1 LEU 375 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 1z3sA1 LEU 375 HG -0.60 0.02 -0.35 -0.04 1.64 0.67 1z3sA1 LEU 375 HD13 -0.68 -0.02 -0.12 -0.04 0.93 0.07 1z3sA1 LEU 375 HD23 -0.36 0.03 -0.16 -0.04 0.89 0.37 1z3sA1 LYS 376 H 0.03 0.58 0.40 -0.55 8.42 8.88 1z3sA1 LYS 376 HA 0.13 0.28 1.07 -0.75 4.32 5.04 1z3sA1 LYS 376 HB2 -0.07 -0.12 0.15 -0.04 1.87 1.79 1z3sA1 LYS 376 HB3 -0.03 0.09 0.09 -0.04 1.79 1.89 1z3sA1 LYS 376 HG2 0.10 0.06 -0.13 -0.04 1.46 1.44 1z3sA1 LYS 376 HG3 0.07 -0.02 -0.29 -0.04 1.46 1.18 1z3sA1 LYS 376 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1z3sA1 LYS 376 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1z3sA1 LYS 376 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.86 1z3sA1 LYS 376 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 1z3sA1 ASP 377 H 0.19 0.58 0.29 -0.55 8.40 8.91 1z3sA1 ASP 377 HA 0.03 0.14 0.92 -0.75 4.63 4.97 1z3sA1 ASP 377 HB2 -0.24 -0.02 0.17 -0.04 2.71 2.58 1z3sA1 ASP 377 HB3 -0.59 0.09 -0.00 -0.04 2.70 2.16 1z3sA1 TRP 378 H 0.48 0.20 0.17 -0.55 7.97 8.28 1z3sA1 TRP 378 HA 0.08 0.23 0.72 -0.75 4.62 4.89 1z3sA1 TRP 378 HB2 0.09 -0.00 0.10 -0.04 3.23 3.38 1z3sA1 TRP 378 HB3 0.03 0.01 0.19 -0.04 3.23 3.42 1z3sA1 TRP 378 HD1 -0.20 -0.02 0.04 -0.04 7.22 7.01 1z3sA1 TRP 378 HE1 -0.20 0.49 -0.10 -0.04 10.20 10.35 1z3sA1 TRP 378 HE3 0.04 0.00 0.11 -0.04 7.59 7.70 1z3sA1 TRP 378 HZ2 -0.35 0.28 0.08 -0.04 7.44 7.41 1z3sA1 TRP 378 HZ3 0.08 0.03 0.09 -0.04 7.13 7.29 1z3sA1 TRP 378 HH2 0.21 0.03 0.08 -0.04 7.19 7.47 1z3sA1 GLU 379 H 0.12 -0.01 -0.20 -0.55 8.60 7.97 1z3sA1 GLU 379 HA 0.12 0.25 0.80 -0.75 4.29 4.71 1z3sA1 GLU 379 HB2 0.01 -0.07 0.04 -0.04 2.09 2.04 1z3sA1 GLU 379 HB3 0.04 0.08 0.14 -0.04 1.99 2.20 1z3sA1 GLU 379 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 1z3sA1 GLU 379 HG3 0.09 0.08 -0.02 -0.04 2.34 2.44 1z3sA1 GLY 380 H 0.07 0.17 -0.37 -0.55 8.43 7.76 1z3sA1 GLY 380 HA2 0.04 0.06 0.25 -0.51 4.01 3.86 1z3sA1 GLY 380 HA3 0.05 0.15 0.52 -0.51 4.01 4.22 1z3sA1 ASN 381 H 0.08 -0.14 -0.17 -0.55 8.53 7.75 1z3sA1 ASN 381 HA 0.11 0.24 0.86 -0.75 4.76 5.22 1z3sA1 ASN 381 HB2 0.16 -0.12 -0.02 -0.04 2.88 2.86 1z3sA1 ASN 381 HB3 0.26 0.10 0.06 -0.04 2.79 3.16 1z3sA1 ASN 381 HD21 -0.00 0.08 -0.07 -0.04 7.03 7.00 1z3sA1 ASN 381 HD22 -0.06 -0.14 -0.06 -0.04 7.74 7.44 1z3sA1 GLU 382 H 0.12 0.26 0.24 -0.55 8.60 8.67 1z3sA1 GLU 382 HA 0.00 0.26 1.04 -0.75 4.29 4.84 1z3sA1 GLU 382 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1z3sA1 GLU 382 HB3 -0.15 0.06 0.14 -0.04 1.99 1.99 1z3sA1 GLU 382 HG2 0.08 0.04 -0.07 -0.04 2.34 2.35 1z3sA1 GLU 382 HG3 0.07 -0.02 -0.38 -0.04 2.34 1.97 1z3sA1 ALA 383 H -0.80 0.62 0.40 -0.55 8.40 8.08 1z3sA1 ALA 383 HA -0.44 0.10 0.59 -0.75 4.34 3.84 1z3sA1 ALA 383 HB3 -1.57 0.01 -0.17 -0.04 1.41 -0.36 1z3sA1 TYR 384 H -0.54 0.12 0.20 -0.55 8.29 7.51 1z3sA1 TYR 384 HA -0.49 0.37 0.95 -0.75 4.56 4.63 1z3sA1 TYR 384 HB2 -0.25 0.12 0.05 -0.04 3.06 2.93 1z3sA1 TYR 384 HB3 -0.32 -0.01 -0.20 -0.04 2.98 2.41 1z3sA1 TYR 384 HD2 -0.18 0.07 -0.25 -0.04 7.15 6.76 1z3sA1 TYR 384 HE2 -0.08 0.05 -0.10 -0.04 6.85 6.68 1z3sA1 SER 385 H -0.16 0.53 0.42 -0.55 8.46 8.70 1z3sA1 SER 385 HA -0.24 0.27 0.96 -0.75 4.49 4.72 1z3sA1 SER 385 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 1z3sA1 SER 385 HB3 0.17 0.02 0.03 -0.04 3.93 4.11 1z3sA1 LEU 386 H -0.18 0.49 0.31 -0.55 8.37 8.44 1z3sA1 LEU 386 HA 0.12 0.32 1.06 -0.75 4.35 5.09 1z3sA1 LEU 386 HB2 0.28 -0.04 -0.22 -0.04 1.64 1.62 1z3sA1 LEU 386 HB3 0.12 -0.09 -0.06 -0.04 1.64 1.57 1z3sA1 LEU 386 HG 0.13 0.07 -0.31 -0.04 1.64 1.49 1z3sA1 LEU 386 HD13 0.17 0.06 -0.10 -0.04 0.93 1.02 1z3sA1 LEU 386 HD23 0.14 -0.02 -0.13 -0.04 0.89 0.85 1z3sA1 TYR 387 H 0.29 0.58 0.34 -0.55 8.29 8.96 1z3sA1 TYR 387 HA 0.09 0.38 1.02 -0.75 4.56 5.29 1z3sA1 TYR 387 HB2 0.09 -0.09 0.13 -0.04 3.06 3.15 1z3sA1 TYR 387 HB3 0.11 0.07 0.10 -0.04 2.98 3.21 1z3sA1 TYR 387 HD2 0.05 0.07 -0.15 -0.04 7.15 7.08 1z3sA1 TYR 387 HE2 0.14 -0.03 -0.14 -0.04 6.85 6.77 1z3sA1 GLU 388 H 0.15 0.58 0.46 -0.55 8.60 9.25 1z3sA1 GLU 388 HA 0.14 0.01 0.45 -0.75 4.29 4.14 1z3sA1 GLU 388 HB2 0.14 0.00 0.07 -0.04 2.09 2.26 1z3sA1 GLU 388 HB3 0.11 -0.03 -0.01 -0.04 1.99 2.02 1z3sA1 GLU 388 HG2 0.06 -0.02 0.03 -0.04 2.34 2.38 1z3sA1 GLU 388 HG3 0.07 0.11 0.10 -0.04 2.34 2.58 1z3sA1 HIS 389 H 0.29 0.24 0.04 -0.55 8.41 8.43 1z3sA1 HIS 389 HA 0.19 0.51 0.85 -0.75 4.63 5.42 1z3sA1 HIS 389 HB2 0.10 0.02 -0.21 -0.04 3.26 3.14 1z3sA1 HIS 389 HB3 0.14 -0.13 -0.00 -0.04 3.20 3.17 1z3sA1 HIS 389 HD2 0.14 0.17 0.19 -0.04 6.97 7.42 1z3sA1 HIS 389 HE1 -0.23 0.01 -0.10 -0.04 7.75 7.38 1z3sA1 PHE 390 H 0.10 0.67 0.31 -0.55 8.34 8.86 1z3sA1 PHE 390 HA -0.20 0.37 0.93 -0.75 4.62 4.96 1z3sA1 PHE 390 HB2 -0.15 -0.03 -0.03 -0.04 3.15 2.90 1z3sA1 PHE 390 HB3 0.01 -0.03 -0.21 -0.04 3.06 2.78 1z3sA1 PHE 390 HD2 -0.23 0.01 -0.15 -0.04 7.28 6.86 1z3sA1 PHE 390 HE2 -0.39 -0.02 -0.14 -0.04 7.38 6.78 1z3sA1 PHE 390 HZ -0.09 -0.01 -0.15 -0.04 7.32 7.02 1z3sA1 TYR 391 H -0.82 0.36 0.30 -0.55 8.29 7.58 1z3sA1 TYR 391 HA -0.77 0.04 0.47 -0.75 4.56 3.56 1z3sA1 TYR 391 HB2 -0.20 0.09 -0.02 -0.04 3.06 2.89 1z3sA1 TYR 391 HB3 -0.31 0.13 -0.11 -0.04 2.98 2.66 1z3sA1 TYR 391 HD2 -0.33 0.05 -0.36 -0.04 7.15 6.47 1z3sA1 TYR 391 HE2 -0.21 -0.05 -0.17 -0.04 6.85 6.38 1z3sA1 LEU 392 H -0.19 0.20 0.08 -0.55 8.37 7.91 1z3sA1 LEU 392 HA -0.15 0.36 0.77 -0.75 4.35 4.57 1z3sA1 LEU 392 HB2 -0.05 -0.09 -0.02 -0.04 1.64 1.44 1z3sA1 LEU 392 HB3 0.18 0.12 -0.10 -0.04 1.64 1.79 1z3sA1 LEU 392 HG 0.34 0.19 -0.12 -0.04 1.64 2.01 1z3sA1 LEU 392 HD13 -0.33 -0.01 -0.27 -0.04 0.93 0.27 1z3sA1 LEU 392 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.89 1z3sA1 SER 393 H 0.14 0.54 0.05 -0.55 8.46 8.65 1z3sA1 SER 393 HA 0.20 0.10 0.48 -0.75 4.49 4.52 1z3sA1 SER 393 HB2 0.18 -0.13 0.05 -0.04 3.95 4.00 1z3sA1 SER 393 HB3 0.15 -0.13 0.10 -0.04 3.93 4.02 1z3sA1 SER 394 H 0.11 0.09 0.09 -0.55 8.46 8.21 1z3sA1 SER 394 HA 0.17 0.21 0.32 -0.75 4.49 4.43 1z3sA1 SER 394 HB2 0.07 -0.02 0.16 -0.04 3.95 4.13 1z3sA1 SER 394 HB3 0.08 0.15 0.12 -0.04 3.93 4.23 1z3sA1 GLU 395 H -0.02 0.21 0.14 -0.55 8.60 8.38 1z3sA1 GLU 395 HA -1.16 0.09 0.37 -0.75 4.29 2.84 1z3sA1 GLU 395 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1z3sA1 GLU 395 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 1z3sA1 GLU 395 HG2 0.13 0.02 -0.14 -0.04 2.34 2.31 1z3sA1 GLU 395 HG3 0.27 0.01 0.02 -0.04 2.34 2.59 1z3sA1 GLU 396 H -0.02 0.08 -0.17 -0.55 8.60 7.95 1z3sA1 GLU 396 HA -0.02 0.10 0.36 -0.75 4.29 3.98 1z3sA1 GLU 396 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 1z3sA1 GLU 396 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 1z3sA1 GLU 396 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1z3sA1 GLU 396 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1z3sA1 LEU 397 H 0.00 0.17 -0.59 -0.55 8.37 7.41 1z3sA1 LEU 397 HA 0.04 0.23 0.77 -0.75 4.35 4.63 1z3sA1 LEU 397 HB2 0.09 -0.05 -0.00 -0.04 1.64 1.63 1z3sA1 LEU 397 HB3 0.09 0.04 0.15 -0.04 1.64 1.88 1z3sA1 LEU 397 HG 0.05 -0.10 -0.13 -0.04 1.64 1.42 1z3sA1 LEU 397 HD13 0.09 0.00 -0.01 -0.04 0.93 0.98 1z3sA1 LEU 397 HD23 0.04 0.05 -0.06 -0.04 0.89 0.88 1z3sA1 ASN 398 H -0.00 0.58 -0.54 -0.55 8.53 8.03 1z3sA1 ASN 398 HA 0.27 0.06 0.32 -0.75 4.76 4.66 1z3sA1 ASN 398 HB2 0.16 0.12 -0.04 -0.04 2.88 3.08 1z3sA1 ASN 398 HB3 0.32 0.03 0.24 -0.04 2.79 3.33 1z3sA1 ASN 398 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.89 1z3sA1 ASN 398 HD22 0.04 0.02 -0.08 -0.04 7.74 7.68 1z3sA1 TYR 399 H -0.13 0.39 -0.29 -0.55 8.29 7.71 1z3sA1 TYR 399 HA 0.16 0.46 0.12 -0.75 4.56 4.54 1z3sA1 TYR 399 HB2 0.11 0.03 -0.17 -0.04 3.06 2.99 1z3sA1 TYR 399 HB3 0.10 -0.02 0.09 -0.04 2.98 3.11 1z3sA1 TYR 399 HD2 -0.16 0.19 -0.16 -0.04 7.15 6.98 1z3sA1 TYR 399 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 1z3sA1 ARG 400 H 0.19 0.13 -0.31 -0.55 8.46 7.92 1z3sA1 ARG 400 HA 0.23 0.15 0.49 -0.75 4.34 4.46 1z3sA1 ARG 400 HB2 0.09 0.14 0.05 -0.04 1.90 2.13 1z3sA1 ARG 400 HB3 0.05 -0.17 0.01 -0.04 1.80 1.65 1z3sA1 ARG 400 HG2 -0.43 0.13 -0.35 -0.04 1.67 0.98 1z3sA1 ARG 400 HG3 -0.04 0.03 -0.57 -0.04 1.67 1.05 1z3sA1 ARG 400 HD2 -0.01 -0.11 -0.12 -0.04 3.22 2.93 1z3sA1 ARG 400 HD3 -0.04 0.17 -0.08 -0.04 3.22 3.22 1z3sA1 ILE 401 H -0.16 0.42 0.19 -0.55 8.25 8.15 1z3sA1 ILE 401 HA -0.55 0.18 0.70 -0.75 4.18 3.75 1z3sA1 ILE 401 HB -2.01 0.00 0.06 -0.04 1.89 -0.10 1z3sA1 ILE 401 HG12 -0.59 -0.03 -0.27 -0.04 1.49 0.56 1z3sA1 ILE 401 HG13 -0.68 0.03 -0.01 -0.04 1.21 0.50 1z3sA1 ILE 401 HG23 -0.61 0.02 -0.03 -0.04 0.93 0.27 1z3sA1 ILE 401 HD13 -1.36 -0.03 -0.09 -0.04 0.88 -0.64 1z3sA1 HIS 402 H -0.64 0.37 0.28 -0.55 8.41 7.87 1z3sA1 HIS 402 HA -0.29 0.07 0.85 -0.75 4.63 4.50 1z3sA1 HIS 402 HB2 -1.43 0.00 0.11 -0.04 3.26 1.91 1z3sA1 HIS 402 HB3 -0.39 -0.03 -0.02 -0.04 3.20 2.71 1z3sA1 HIS 402 HD2 -0.91 0.16 -0.23 -0.04 6.97 5.94 1z3sA1 HIS 402 HE1 -0.04 -0.03 -0.12 -0.04 7.75 7.53 1z3sA1 LEU 403 H -0.08 0.18 0.17 -0.55 8.37 8.09 1z3sA1 LEU 403 HA -0.00 0.38 1.15 -0.75 4.35 5.13 1z3sA1 LEU 403 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.57 1z3sA1 LEU 403 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.63 1z3sA1 LEU 403 HG -0.34 -0.07 -0.46 -0.04 1.64 0.73 1z3sA1 LEU 403 HD13 -0.44 -0.00 -0.12 -0.04 0.93 0.33 1z3sA1 LEU 403 HD23 -0.70 0.04 0.00 -0.04 0.89 0.20 1z3sA1 LYS 404 H 0.25 0.46 0.30 -0.55 8.42 8.87 1z3sA1 LYS 404 HA 0.14 0.10 0.89 -0.75 4.32 4.70 1z3sA1 LYS 404 HB2 0.20 0.04 -0.18 -0.04 1.87 1.89 1z3sA1 LYS 404 HB3 0.21 -0.03 0.05 -0.04 1.79 1.98 1z3sA1 LYS 404 HG2 0.10 -0.04 0.06 -0.04 1.46 1.54 1z3sA1 LYS 404 HG3 0.11 0.04 0.09 -0.04 1.46 1.65 1z3sA1 LYS 404 HD2 0.12 0.00 -0.05 -0.04 1.69 1.73 1z3sA1 LYS 404 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 1z3sA1 LYS 404 HE2 0.17 0.00 -0.07 -0.04 2.99 3.05 1z3sA1 LYS 404 HE3 0.28 0.00 -0.14 -0.04 2.99 3.09 1z3sA1 GLY 405 H 0.09 0.14 0.18 -0.55 8.43 8.29 1z3sA1 GLY 405 HA2 0.03 0.05 0.46 -0.51 4.01 4.04 1z3sA1 GLY 405 HA3 0.06 0.04 0.41 -0.51 4.01 4.02 1z3sA1 LEU 406 H -0.04 0.06 0.16 -0.55 8.37 8.00 1z3sA1 LEU 406 HA -0.39 0.36 0.87 -0.75 4.35 4.44 1z3sA1 LEU 406 HB2 -0.27 -0.09 -0.00 -0.04 1.64 1.24 1z3sA1 LEU 406 HB3 -0.12 -0.01 0.09 -0.04 1.64 1.56 1z3sA1 LEU 406 HG -0.19 0.14 -0.26 -0.04 1.64 1.30 1z3sA1 LEU 406 HD13 -0.54 -0.00 -0.00 -0.04 0.93 0.34 1z3sA1 LEU 406 HD23 -0.06 0.02 -0.44 -0.04 0.89 0.37 1z3sA1 THR 407 H -0.22 0.42 0.45 -0.55 8.28 8.38 1z3sA1 THR 407 HA -0.09 0.16 0.72 -0.75 4.39 4.42 1z3sA1 THR 407 HB -0.02 -0.13 0.16 -0.04 4.32 4.30 1z3sA1 THR 407 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1z3sA1 GLY 408 H -0.13 0.12 0.16 -0.55 8.43 8.02 1z3sA1 GLY 408 HA2 -0.75 -0.01 0.36 -0.51 4.01 3.10 1z3sA1 GLY 408 HA3 -0.77 0.24 0.96 -0.51 4.01 3.93 1z3sA1 THR 409 H -0.97 0.17 0.30 -0.55 8.28 7.23 1z3sA1 THR 409 HA -0.19 0.19 0.76 -0.75 4.39 4.39 1z3sA1 THR 409 HB -0.16 0.05 0.26 -0.04 4.32 4.42 1z3sA1 THR 409 HG23 -0.09 0.01 0.04 -0.04 1.22 1.13 1z3sA1 ALA 410 H -0.36 0.37 -0.18 -0.55 8.40 7.68 1z3sA1 ALA 410 HA -0.32 0.20 0.82 -0.75 4.34 4.28 1z3sA1 ALA 410 HB3 -0.23 -0.04 -0.20 -0.04 1.41 0.90 1z3sA1 GLY 411 H -0.00 0.12 -0.51 -0.55 8.43 7.48 1z3sA1 GLY 411 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 1z3sA1 GLY 411 HA3 0.14 0.18 0.75 -0.51 4.01 4.57 1z3sA1 LYS 412 H -0.04 0.12 0.14 -0.55 8.42 8.08 1z3sA1 LYS 412 HA -0.07 0.20 0.64 -0.75 4.32 4.34 1z3sA1 LYS 412 HB2 -0.07 -0.01 0.03 -0.04 1.87 1.78 1z3sA1 LYS 412 HB3 -0.06 0.02 0.10 -0.04 1.79 1.81 1z3sA1 LYS 412 HG2 -0.04 0.07 -0.06 -0.04 1.46 1.39 1z3sA1 LYS 412 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.37 1z3sA1 LYS 412 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1z3sA1 LYS 412 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1z3sA1 LYS 412 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 1z3sA1 LYS 412 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1z3sA1 ILE 413 H -0.26 0.06 -0.01 -0.55 8.25 7.49 1z3sA1 ILE 413 HA -0.19 0.17 0.83 -0.75 4.18 4.24 1z3sA1 ILE 413 HB -1.31 -0.04 0.02 -0.04 1.89 0.52 1z3sA1 ILE 413 HG12 -0.19 0.07 -0.07 -0.04 1.49 1.26 1z3sA1 ILE 413 HG13 -0.25 -0.10 -0.14 -0.04 1.21 0.68 1z3sA1 ILE 413 HG23 -0.34 0.05 -0.13 -0.04 0.93 0.47 1z3sA1 ILE 413 HD13 -0.18 0.01 -0.03 -0.04 0.88 0.63 1z3sA1 SER 414 H -0.08 0.13 0.04 -0.55 8.46 8.00 1z3sA1 SER 414 HA 0.06 0.05 0.29 -0.75 4.49 4.14 1z3sA1 SER 414 HB2 0.15 0.00 0.05 -0.04 3.95 4.11 1z3sA1 SER 414 HB3 0.06 0.00 0.08 -0.04 3.93 4.03 1z3sA1 SER 415 H -0.27 0.17 0.11 -0.55 8.46 7.92 1z3sA1 SER 415 HA 0.04 0.10 0.43 -0.75 4.49 4.30 1z3sA1 SER 415 HB2 -3.00 0.02 0.03 -0.04 3.95 0.96 1z3sA1 SER 415 HB3 -1.10 0.04 -0.03 -0.04 3.93 2.80 1z3sA1 ILE 416 H -0.01 0.05 -0.39 -0.55 8.25 7.34 1z3sA1 ILE 416 HA 0.26 0.10 0.67 -0.75 4.18 4.46 1z3sA1 ILE 416 HB 0.04 -0.03 -0.00 -0.04 1.89 1.86 1z3sA1 ILE 416 HG12 0.72 0.03 -0.12 -0.04 1.49 2.08 1z3sA1 ILE 416 HG13 0.39 -0.13 -0.20 -0.04 1.21 1.23 1z3sA1 ILE 416 HG23 -0.18 0.06 -0.12 -0.04 0.93 0.65 1z3sA1 ILE 416 HD13 0.17 0.01 -0.09 -0.04 0.88 0.93 1z3sA1 SER 417 H 0.13 0.06 0.04 -0.55 8.46 8.15 1z3sA1 SER 417 HA 0.06 -0.02 0.29 -0.75 4.49 4.06 1z3sA1 SER 417 HB2 0.09 -0.04 0.11 -0.04 3.95 4.08 1z3sA1 SER 417 HB3 0.06 0.21 -0.06 -0.04 3.93 4.10 1z3sA1 GLN 418 H 0.03 0.00 0.11 -0.55 8.47 8.07 1z3sA1 GLN 418 HA 0.01 0.06 0.38 -0.75 4.36 4.06 1z3sA1 GLN 418 HB2 0.02 -0.05 0.08 -0.04 2.15 2.17 1z3sA1 GLN 418 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1z3sA1 GLN 418 HG2 0.04 -0.01 0.09 -0.04 2.40 2.48 1z3sA1 GLN 418 HG3 0.03 -0.02 0.08 -0.04 2.39 2.43 1z3sA1 GLN 418 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.02 1z3sA1 GLN 418 HE22 0.05 -0.03 0.06 -0.04 7.69 7.73 1z3sA1 PRO 419 HA 0.00 0.01 0.37 -0.51 4.44 4.31 1z3sA1 PRO 419 HB2 0.02 0.18 -0.08 -0.04 2.28 2.35 1z3sA1 PRO 419 HB3 0.02 0.00 0.15 -0.04 2.02 2.14 1z3sA1 PRO 419 HG2 0.02 -0.00 -0.17 -0.04 2.03 1.84 1z3sA1 PRO 419 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1z3sA1 PRO 419 HD2 0.02 0.02 0.07 -0.04 3.68 3.74 1z3sA1 PRO 419 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 1z3sA1 GLY 420 H -0.08 -0.08 -0.15 -0.55 8.43 7.57 1z3sA1 GLY 420 HA2 -0.12 0.08 0.28 -0.51 4.01 3.74 1z3sA1 GLY 420 HA3 -0.25 0.24 0.31 -0.51 4.01 3.79 1z3sA1 ASN 421 H -0.02 0.02 0.13 -0.55 8.53 8.12 1z3sA1 ASN 421 HA 0.04 0.17 0.74 -0.75 4.76 4.96 1z3sA1 ASN 421 HB2 0.14 -0.07 -0.11 -0.04 2.88 2.80 1z3sA1 ASN 421 HB3 0.13 0.11 0.14 -0.04 2.79 3.14 1z3sA1 ASN 421 HD21 0.07 -0.12 0.05 -0.04 7.03 6.99 1z3sA1 ASN 421 HD22 0.07 0.03 0.12 -0.04 7.74 7.92 1z3sA1 ASP 422 H 0.12 0.14 0.20 -0.55 8.40 8.31 1z3sA1 ASP 422 HA 0.22 0.08 0.49 -0.75 4.63 4.67 1z3sA1 ASP 422 HB2 0.13 0.18 0.13 -0.04 2.71 3.11 1z3sA1 ASP 422 HB3 0.19 0.03 0.13 -0.04 2.70 3.00 1z3sA1 PHE 423 H 0.46 0.66 0.19 -0.55 8.34 9.09 1z3sA1 PHE 423 HA -0.20 0.04 0.59 -0.75 4.62 4.29 1z3sA1 PHE 423 HB2 0.03 0.22 0.03 -0.04 3.15 3.39 1z3sA1 PHE 423 HB3 0.20 -0.04 -0.01 -0.04 3.06 3.16 1z3sA1 PHE 423 HD2 -1.40 -0.01 -0.23 -0.04 7.28 5.60 1z3sA1 PHE 423 HE2 -1.39 -0.05 -0.12 -0.04 7.38 5.77 1z3sA1 PHE 423 HZ -1.51 0.05 -0.20 -0.04 7.32 5.62 1z3sA1 SER 424 H -0.62 0.47 0.31 -0.55 8.46 8.07 1z3sA1 SER 424 HA 0.24 0.36 1.11 -0.75 4.49 5.44 1z3sA1 SER 424 HB2 0.25 0.05 0.20 -0.04 3.95 4.41 1z3sA1 SER 424 HB3 0.10 -0.06 0.12 -0.04 3.93 4.04 1z3sA1 THR 425 H 0.22 0.61 0.32 -0.55 8.28 8.88 1z3sA1 THR 425 HA 0.02 0.24 0.76 -0.75 4.39 4.66 1z3sA1 THR 425 HB 0.23 0.01 -0.02 -0.04 4.32 4.50 1z3sA1 THR 425 HG23 0.15 0.03 -0.26 -0.04 1.22 1.10 1z3sA1 LYS 426 H 0.10 0.31 0.01 -0.55 8.42 8.28 1z3sA1 LYS 426 HA 0.03 0.01 0.23 -0.75 4.32 3.84 1z3sA1 LYS 426 HB2 0.03 0.06 -0.00 -0.04 1.87 1.92 1z3sA1 LYS 426 HB3 0.05 0.05 -0.00 -0.04 1.79 1.84 1z3sA1 LYS 426 HG2 0.09 0.01 -0.14 -0.04 1.46 1.39 1z3sA1 LYS 426 HG3 0.07 -0.01 -0.25 -0.04 1.46 1.23 1z3sA1 LYS 426 HD2 0.03 0.02 -0.09 -0.04 1.69 1.60 1z3sA1 LYS 426 HD3 0.04 0.06 -0.13 -0.04 1.68 1.61 1z3sA1 LYS 426 HE2 0.04 -0.12 -0.47 -0.04 2.99 2.40 1z3sA1 LYS 426 HE3 0.04 -0.07 -0.11 -0.04 2.99 2.80 1z3sA1 ASP 427 H 0.14 -0.01 -0.46 -0.55 8.40 7.52 1z3sA1 ASP 427 HA 0.04 0.27 0.86 -0.75 4.63 5.05 1z3sA1 ASP 427 HB2 0.07 0.08 0.19 -0.04 2.71 3.00 1z3sA1 ASP 427 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 1z3sA1 GLY 428 H 0.09 0.76 -0.36 -0.55 8.43 8.38 1z3sA1 GLY 428 HA2 -0.08 0.17 0.61 -0.51 4.01 4.20 1z3sA1 GLY 428 HA3 0.00 -0.02 0.35 -0.51 4.01 3.82 1z3sA1 ASP 429 H -0.02 0.21 0.03 -0.55 8.40 8.07 1z3sA1 ASP 429 HA 0.02 -0.03 0.75 -0.75 4.63 4.61 1z3sA1 ASP 429 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1z3sA1 ASP 429 HB3 -0.02 0.07 0.20 -0.04 2.70 2.91 1z3sA1 ASN 430 H 0.06 0.14 0.23 -0.55 8.53 8.41 1z3sA1 ASN 430 HA 0.02 0.24 0.90 -0.75 4.76 5.16 1z3sA1 ASN 430 HB2 0.12 0.12 -0.12 -0.04 2.88 2.96 1z3sA1 ASN 430 HB3 0.06 -0.01 0.14 -0.04 2.79 2.94 1z3sA1 ASN 430 HD21 -0.35 -0.15 -0.04 -0.04 7.03 6.44 1z3sA1 ASN 430 HD22 0.19 0.66 0.20 -0.04 7.74 8.75 1z3sA1 ASP 431 H 0.05 -0.08 -0.02 -0.55 8.40 7.80 1z3sA1 ASP 431 HA 0.11 0.32 0.70 -0.75 4.63 5.00 1z3sA1 ASP 431 HB2 0.12 0.27 0.14 -0.04 2.71 3.20 1z3sA1 ASP 431 HB3 0.14 -0.09 0.11 -0.04 2.70 2.81 1z3sA1 LYS 432 H 0.08 0.41 0.11 -0.55 8.42 8.47 1z3sA1 LYS 432 HA 0.04 0.24 0.75 -0.75 4.32 4.60 1z3sA1 LYS 432 HB2 0.06 -0.15 -0.12 -0.04 1.87 1.62 1z3sA1 LYS 432 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 1z3sA1 LYS 432 HG2 0.06 0.02 -0.04 -0.04 1.46 1.47 1z3sA1 LYS 432 HG3 0.05 0.01 0.01 -0.04 1.46 1.48 1z3sA1 LYS 432 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1z3sA1 LYS 432 HD3 0.04 0.12 -0.10 -0.04 1.68 1.69 1z3sA1 LYS 432 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 1z3sA1 LYS 432 HE3 0.04 0.00 -0.00 -0.04 2.99 2.98 1z3sA1 CYS 433 H 0.03 0.12 -0.33 -0.55 8.50 7.77 1z3sA1 CYS 433 HA 0.02 0.18 0.90 -0.75 4.58 4.92 1z3sA1 CYS 433 HB2 0.02 -0.04 0.02 -0.04 2.97 2.93 1z3sA1 CYS 433 HB3 -0.01 0.18 -0.02 -0.04 2.97 3.07 1z3sA1 ILE 434 H 0.00 0.16 0.15 -0.55 8.25 8.01 1z3sA1 ILE 434 HA -0.00 0.12 0.41 -0.75 4.18 3.96 1z3sA1 ILE 434 HB -0.01 -0.04 0.02 -0.04 1.89 1.83 1z3sA1 ILE 434 HG12 -0.00 0.05 0.02 -0.04 1.49 1.52 1z3sA1 ILE 434 HG13 0.00 -0.03 0.08 -0.04 1.21 1.22 1z3sA1 ILE 434 HG23 -0.01 0.00 0.04 -0.04 0.93 0.93 1z3sA1 ILE 434 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 1z3sA1 CYS 435 H -0.01 -0.14 -0.46 -0.55 8.50 7.34 1z3sA1 CYS 435 HA -0.02 0.20 0.61 -0.75 4.58 4.61 1z3sA1 CYS 435 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.88 1z3sA1 CYS 435 HB3 -0.02 0.03 -0.06 -0.04 2.97 2.88 1z3sA1 LYS 436 H -0.04 0.21 -0.00 -0.55 8.42 8.03 1z3sA1 LYS 436 HA -0.05 0.19 0.74 -0.75 4.32 4.44 1z3sA1 LYS 436 HB2 -0.05 -0.01 0.20 -0.04 1.87 1.98 1z3sA1 LYS 436 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 1z3sA1 LYS 436 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 1z3sA1 LYS 436 HG3 -0.02 0.04 -0.07 -0.04 1.46 1.36 1z3sA1 LYS 436 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 1z3sA1 LYS 436 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1z3sA1 LYS 436 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 1z3sA1 LYS 436 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1z3sA1 CYS 437 H -0.13 0.29 -0.11 -0.55 8.50 8.00 1z3sA1 CYS 437 HA -0.24 0.09 0.23 -0.75 4.58 3.91 1z3sA1 CYS 437 HB2 -0.45 -0.01 0.04 -0.04 2.97 2.51 1z3sA1 CYS 437 HB3 -0.91 0.08 -0.07 -0.04 2.97 2.03 1z3sA1 SER 438 H -0.32 0.04 -0.37 -0.55 8.46 7.26 1z3sA1 SER 438 HA -0.43 0.26 0.20 -0.75 4.49 3.76 1z3sA1 SER 438 HB2 0.00 -0.00 -0.25 -0.04 3.95 3.65 1z3sA1 SER 438 HB3 -0.05 -0.04 -0.31 -0.04 3.93 3.49 1z3sA1 GLN 439 H -0.10 0.18 -0.22 -0.55 8.47 7.79 1z3sA1 GLN 439 HA -0.02 0.07 0.56 -0.75 4.36 4.21 1z3sA1 GLN 439 HB2 -0.04 0.05 0.09 -0.04 2.15 2.21 1z3sA1 GLN 439 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1z3sA1 GLN 439 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.37 1z3sA1 GLN 439 HG3 -0.02 -0.12 0.01 -0.04 2.39 2.22 1z3sA1 GLN 439 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 1z3sA1 GLN 439 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1z3sA1 MET 440 H -0.11 0.27 -0.22 -0.55 8.47 7.87 1z3sA1 MET 440 HA -0.01 0.07 0.48 -0.75 4.52 4.31 1z3sA1 MET 440 HB2 -0.05 -0.08 -0.02 -0.04 2.15 1.97 1z3sA1 MET 440 HB3 -0.06 0.04 0.02 -0.04 2.03 1.99 1z3sA1 MET 440 HG2 0.06 0.07 -0.14 -0.04 2.63 2.57 1z3sA1 MET 440 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1z3sA1 MET 440 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 1z3sA1 LEU 441 H -0.13 0.44 -0.08 -0.55 8.37 8.05 1z3sA1 LEU 441 HA 0.05 0.15 0.86 -0.75 4.35 4.66 1z3sA1 LEU 441 HB2 -0.01 0.02 -0.07 -0.04 1.64 1.53 1z3sA1 LEU 441 HB3 0.00 0.11 0.12 -0.04 1.64 1.84 1z3sA1 LEU 441 HG -0.12 -0.09 -0.04 -0.04 1.64 1.34 1z3sA1 LEU 441 HD13 -0.08 0.04 -0.06 -0.04 0.93 0.79 1z3sA1 LEU 441 HD23 0.20 -0.04 -0.30 -0.04 0.89 0.71 1z3sA1 THR 442 H -0.03 0.06 -0.30 -0.55 8.28 7.47 1z3sA1 THR 442 HA 0.03 -0.01 0.46 -0.75 4.39 4.12 1z3sA1 THR 442 HB 0.05 -0.17 0.04 -0.04 4.32 4.20 1z3sA1 THR 442 HG23 0.03 -0.01 -0.32 -0.04 1.22 0.88 1z3sA1 GLY 443 H 0.10 -0.09 0.09 -0.55 8.43 7.99 1z3sA1 GLY 443 HA2 0.23 0.09 0.37 -0.51 4.01 4.19 1z3sA1 GLY 443 HA3 0.16 0.55 0.77 -0.51 4.01 4.98 1z3sA1 GLY 444 H 0.04 0.20 0.27 -0.55 8.43 8.40 1z3sA1 GLY 444 HA2 -0.26 0.20 1.00 -0.51 4.01 4.44 1z3sA1 GLY 444 HA3 -1.04 -0.05 0.42 -0.51 4.01 2.83 1z3sA1 TRP 445 H -0.81 0.52 0.39 -0.55 7.97 7.52 1z3sA1 TRP 445 HA -1.48 0.09 0.44 -0.75 4.62 2.91 1z3sA1 TRP 445 HB2 -0.94 0.10 -0.70 -0.04 3.23 1.64 1z3sA1 TRP 445 HB3 -1.98 -0.02 -0.22 -0.04 3.23 0.97 1z3sA1 TRP 445 HD1 -0.31 0.30 0.18 -0.04 7.22 7.35 1z3sA1 TRP 445 HE1 0.31 0.04 -0.01 -0.04 10.20 10.49 1z3sA1 TRP 445 HE3 -0.41 -0.01 -0.31 -0.04 7.59 6.81 1z3sA1 TRP 445 HZ2 0.53 0.02 -0.08 -0.04 7.44 7.88 1z3sA1 TRP 445 HZ3 0.07 -0.01 -0.09 -0.04 7.13 7.06 1z3sA1 TRP 445 HH2 0.33 -0.01 -0.20 -0.04 7.19 7.27 1z3sA1 TRP 446 H -1.41 0.15 0.06 -0.55 7.97 6.23 1z3sA1 TRP 446 HA -0.23 0.42 0.58 -0.75 4.62 4.63 1z3sA1 TRP 446 HB2 -0.79 -0.10 0.18 -0.04 3.23 2.48 1z3sA1 TRP 446 HB3 -0.26 0.05 0.11 -0.04 3.23 3.09 1z3sA1 TRP 446 HD1 0.02 0.22 -0.19 -0.04 7.22 7.23 1z3sA1 TRP 446 HE1 0.10 0.34 0.01 -0.04 10.20 10.61 1z3sA1 TRP 446 HE3 -1.94 -0.06 0.01 -0.04 7.59 5.56 1z3sA1 TRP 446 HZ2 0.12 0.04 -0.07 -0.04 7.44 7.49 1z3sA1 TRP 446 HZ3 -0.05 -0.04 -0.05 -0.04 7.13 6.95 1z3sA1 TRP 446 HH2 0.24 0.01 -0.07 -0.04 7.19 7.33 1z3sA1 PHE 447 H 0.02 0.45 -0.02 -0.55 8.34 8.23 1z3sA1 PHE 447 HA 0.27 0.02 0.49 -0.75 4.62 4.65 1z3sA1 PHE 447 HB2 0.04 -0.00 0.10 -0.04 3.15 3.24 1z3sA1 PHE 447 HB3 0.08 -0.14 0.00 -0.04 3.06 2.97 1z3sA1 PHE 447 HD2 0.01 -0.02 -0.00 -0.04 7.28 7.23 1z3sA1 PHE 447 HE2 -0.09 0.14 -0.13 -0.04 7.38 7.26 1z3sA1 PHE 447 HZ -0.04 0.24 -0.42 -0.04 7.32 7.06 1z3sA1 ASP 448 H 0.28 -0.32 0.21 -0.55 8.40 8.02 1z3sA1 ASP 448 HA 0.13 0.31 0.75 -0.75 4.63 5.06 1z3sA1 ASP 448 HB2 0.13 0.09 0.15 -0.04 2.71 3.04 1z3sA1 ASP 448 HB3 0.12 -0.11 0.16 -0.04 2.70 2.83 1z3sA1 ALA 449 H 0.09 0.28 -0.10 -0.55 8.40 8.13 1z3sA1 ALA 449 HA 0.05 0.09 0.43 -0.75 4.34 4.15 1z3sA1 ALA 449 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 1z3sA1 CYS 450 H 0.15 0.07 -1.30 -0.55 8.50 6.87 1z3sA1 CYS 450 HA 0.27 -0.03 0.23 -0.75 4.58 4.29 1z3sA1 CYS 450 HB2 0.13 0.24 0.38 -0.04 2.97 3.67 1z3sA1 CYS 450 HB3 0.09 0.10 0.08 -0.04 2.97 3.20 1z3sA1 GLY 451 H 0.25 -0.41 0.14 -0.55 8.43 7.86 1z3sA1 GLY 451 HA2 0.08 0.09 0.24 -0.51 4.01 3.91 1z3sA1 GLY 451 HA3 0.15 0.01 0.45 -0.51 4.01 4.11 1z3sA1 PRO 452 HA -0.16 0.16 0.54 -0.51 4.44 4.46 1z3sA1 PRO 452 HB2 -0.07 0.05 0.18 -0.04 2.28 2.40 1z3sA1 PRO 452 HB3 -0.28 -0.04 0.14 -0.04 2.02 1.79 1z3sA1 PRO 452 HG2 0.13 0.09 -0.03 -0.04 2.03 2.18 1z3sA1 PRO 452 HG3 -0.02 0.03 0.01 -0.04 2.03 2.00 1z3sA1 PRO 452 HD2 0.09 0.17 0.14 -0.04 3.68 4.04 1z3sA1 PRO 452 HD3 0.07 -0.01 0.22 -0.04 3.65 3.89 1z3sA1 SER 453 H 0.02 0.13 -0.47 -0.55 8.46 7.60 1z3sA1 SER 453 HA -0.15 0.06 0.31 -0.75 4.49 3.96 1z3sA1 SER 453 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 1z3sA1 SER 453 HB3 -0.26 -0.01 -0.19 -0.04 3.93 3.43 1z3sA1 ASN 454 H -0.39 0.63 0.10 -0.55 8.53 8.33 1z3sA1 ASN 454 HA -2.20 -0.03 0.40 -0.75 4.76 2.18 1z3sA1 ASN 454 HB2 -0.22 0.11 -0.16 -0.04 2.88 2.56 1z3sA1 ASN 454 HB3 -0.25 0.11 0.03 -0.04 2.79 2.64 1z3sA1 ASN 454 HD21 0.08 0.52 -0.19 -0.04 7.03 7.40 1z3sA1 ASN 454 HD22 0.01 0.08 -0.06 -0.04 7.74 7.73 1z3sA1 LEU 455 H -1.06 0.15 0.05 -0.55 8.37 6.97 1z3sA1 LEU 455 HA -0.10 0.08 0.41 -0.75 4.35 4.00 1z3sA1 LEU 455 HB2 0.38 -0.01 0.05 -0.04 1.64 2.01 1z3sA1 LEU 455 HB3 0.14 0.02 -0.04 -0.04 1.64 1.72 1z3sA1 LEU 455 HG 0.03 -0.01 -0.08 -0.04 1.64 1.54 1z3sA1 LEU 455 HD13 0.21 -0.01 -0.20 -0.04 0.93 0.89 1z3sA1 LEU 455 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 1z3sA1 ASN 456 H -0.49 0.03 -0.43 -0.55 8.53 7.09 1z3sA1 ASN 456 HA -0.22 0.16 0.77 -0.75 4.76 4.72 1z3sA1 ASN 456 HB2 0.08 0.15 0.10 -0.04 2.88 3.17 1z3sA1 ASN 456 HB3 0.35 -0.10 0.27 -0.04 2.79 3.27 1z3sA1 ASN 456 HD21 -0.62 -0.03 0.02 -0.04 7.03 6.36 1z3sA1 ASN 456 HD22 -0.12 0.21 0.15 -0.04 7.74 7.94 1z3sA1 GLY 457 H -0.13 0.14 -0.51 -0.55 8.43 7.38 1z3sA1 GLY 457 HA2 0.02 0.38 0.61 -0.51 4.01 4.52 1z3sA1 GLY 457 HA3 -0.03 0.33 0.20 -0.51 4.01 4.00 1z3sA1 MET 458 H 0.01 0.54 0.19 -0.55 8.47 8.67 1z3sA1 MET 458 HA -0.03 -0.15 0.36 -0.75 4.52 3.95 1z3sA1 MET 458 HB2 -0.07 0.20 -0.03 -0.04 2.15 2.21 1z3sA1 MET 458 HB3 -0.55 0.02 -0.21 -0.04 2.03 1.26 1z3sA1 MET 458 HG2 -0.08 -0.10 0.02 -0.04 2.63 2.43 1z3sA1 MET 458 HG3 -0.01 0.03 0.02 -0.04 2.56 2.56 1z3sA1 MET 458 HE3 -0.16 -0.00 -0.04 -0.04 2.10 1.86 1z3sA1 TYR 459 H 0.04 -0.00 0.17 -0.55 8.29 7.95 1z3sA1 TYR 459 HA 0.02 0.14 0.61 -0.75 4.56 4.58 1z3sA1 TYR 459 HB2 -0.00 -0.05 0.11 -0.04 3.06 3.08 1z3sA1 TYR 459 HB3 -0.00 -0.07 0.12 -0.04 2.98 2.98 1z3sA1 TYR 459 HD2 0.06 -0.05 -0.25 -0.04 7.15 6.88 1z3sA1 TYR 459 HE2 0.19 0.00 -0.17 -0.04 6.85 6.83 1z3sA1 TYR 460 H -0.20 0.28 0.14 -0.55 8.29 7.95 1z3sA1 TYR 460 HA 0.00 0.16 0.76 -0.75 4.56 4.72 1z3sA1 TYR 460 HB2 -0.14 -0.06 0.03 -0.04 3.06 2.85 1z3sA1 TYR 460 HB3 -0.18 0.09 -0.28 -0.04 2.98 2.57 1z3sA1 TYR 460 HD2 -0.06 -0.02 -0.06 -0.04 7.15 6.97 1z3sA1 TYR 460 HE2 -0.02 -0.05 -0.24 -0.04 6.85 6.50 1z3sA1 PRO 461 HA -0.01 0.11 0.52 -0.51 4.44 4.55 1z3sA1 PRO 461 HB2 -0.06 0.05 0.07 -0.04 2.28 2.30 1z3sA1 PRO 461 HB3 0.15 0.01 0.06 -0.04 2.02 2.19 1z3sA1 PRO 461 HG2 -0.08 0.08 -0.12 -0.04 2.03 1.87 1z3sA1 PRO 461 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 1z3sA1 PRO 461 HD2 0.10 0.11 0.12 -0.04 3.68 3.98 1z3sA1 PRO 461 HD3 0.12 0.15 0.09 -0.04 3.65 3.96 1z3sA1 GLN 462 H -0.76 0.12 0.15 -0.55 8.47 7.44 1z3sA1 GLN 462 HA -1.61 -0.04 0.45 -0.75 4.36 2.40 1z3sA1 GLN 462 HB2 -0.32 0.04 0.18 -0.04 2.15 2.01 1z3sA1 GLN 462 HB3 -0.21 0.02 0.14 -0.04 2.02 1.93 1z3sA1 GLN 462 HG2 -0.12 0.02 -0.14 -0.04 2.40 2.12 1z3sA1 GLN 462 HG3 -0.21 -0.11 0.10 -0.04 2.39 2.13 1z3sA1 GLN 462 HE21 0.22 0.06 0.09 -0.04 6.97 7.29 1z3sA1 GLN 462 HE22 0.20 -0.05 0.09 -0.04 7.69 7.89 1z3sA1 ARG 463 H -0.51 0.06 0.23 -0.55 8.46 7.69 1z3sA1 ARG 463 HA -0.21 -0.02 0.35 -0.75 4.34 3.71 1z3sA1 ARG 463 HB2 -0.15 0.34 0.30 -0.04 1.90 2.34 1z3sA1 ARG 463 HB3 -0.12 -0.02 0.22 -0.04 1.80 1.84 1z3sA1 ARG 463 HG2 -0.10 -0.02 -0.01 -0.04 1.67 1.49 1z3sA1 ARG 463 HG3 -0.14 -0.11 -0.45 -0.04 1.67 0.93 1z3sA1 ARG 463 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.07 1z3sA1 ARG 463 HD3 -0.07 0.05 -0.03 -0.04 3.22 3.14 1z3sA1 GLN 464 H -0.44 0.00 0.03 -0.55 8.47 7.52 1z3sA1 GLN 464 HA -0.20 0.13 0.60 -0.75 4.36 4.13 1z3sA1 GLN 464 HB2 -0.15 0.18 -0.15 -0.04 2.15 2.00 1z3sA1 GLN 464 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.98 1z3sA1 GLN 464 HG2 -0.08 -0.01 0.06 -0.04 2.40 2.32 1z3sA1 GLN 464 HG3 -0.12 0.09 -0.46 -0.04 2.39 1.86 1z3sA1 GLN 464 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1z3sA1 GLN 464 HE22 -0.05 0.04 -0.07 -0.04 7.69 7.56 1z3sA1 ASN 465 H -0.48 -0.23 0.14 -0.55 8.53 7.41 1z3sA1 ASN 465 HA -0.32 0.22 0.60 -0.75 4.76 4.51 1z3sA1 ASN 465 HB2 -0.36 0.21 0.28 -0.04 2.88 2.97 1z3sA1 ASN 465 HB3 -0.81 0.16 -0.01 -0.04 2.79 2.10 1z3sA1 ASN 465 HD21 -0.24 -0.05 -0.05 -0.04 7.03 6.65 1z3sA1 ASN 465 HD22 -1.08 0.01 -0.05 -0.04 7.74 6.57 1z3sA1 THR 466 H -0.29 0.10 -0.36 -0.55 8.28 7.18 1z3sA1 THR 466 HA -0.24 0.19 0.87 -0.75 4.39 4.46 1z3sA1 THR 466 HB -0.09 -0.04 0.00 -0.04 4.32 4.15 1z3sA1 THR 466 HG23 -0.16 -0.02 -0.15 -0.04 1.22 0.85 1z3sA1 ASN 467 H -0.07 -0.01 -0.04 -0.55 8.53 7.86 1z3sA1 ASN 467 HA -0.03 -0.09 0.30 -0.75 4.76 4.18 1z3sA1 ASN 467 HB2 -0.10 0.19 0.05 -0.04 2.88 2.98 1z3sA1 ASN 467 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.81 1z3sA1 ASN 467 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.93 1z3sA1 ASN 467 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1z3sA1 LYS 468 H -0.10 0.50 -0.09 -0.55 8.42 8.18 1z3sA1 LYS 468 HA -0.11 0.16 0.88 -0.75 4.32 4.49 1z3sA1 LYS 468 HB2 -0.30 0.04 -0.01 -0.04 1.87 1.57 1z3sA1 LYS 468 HB3 -0.39 -0.12 -0.02 -0.04 1.79 1.22 1z3sA1 LYS 468 HG2 -0.45 0.18 -0.59 -0.04 1.46 0.56 1z3sA1 LYS 468 HG3 -1.24 0.07 -0.07 -0.04 1.46 0.18 1z3sA1 LYS 468 HD2 -0.83 -0.10 -0.01 -0.04 1.69 0.70 1z3sA1 LYS 468 HD3 -0.32 0.10 0.03 -0.04 1.68 1.45 1z3sA1 LYS 468 HE2 -0.69 0.05 0.05 -0.04 2.99 2.37 1z3sA1 LYS 468 HE3 -0.25 -0.10 0.02 -0.04 2.99 2.62 1z3sA1 PHE 469 H 0.16 0.22 0.04 -0.55 8.34 8.22 1z3sA1 PHE 469 HA -0.00 0.12 0.37 -0.75 4.62 4.36 1z3sA1 PHE 469 HB2 -0.02 -0.05 0.06 -0.04 3.15 3.10 1z3sA1 PHE 469 HB3 -0.01 0.06 -0.03 -0.04 3.06 3.04 1z3sA1 PHE 469 HD2 -0.01 -0.02 -0.08 -0.04 7.28 7.13 1z3sA1 PHE 469 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 1z3sA1 PHE 469 HZ -0.03 0.05 0.00 -0.04 7.32 7.31 1z3sA1 ASN 470 H 0.10 -0.14 -0.65 -0.55 8.53 7.29 1z3sA1 ASN 470 HA 0.09 0.23 0.62 -0.75 4.76 4.95 1z3sA1 ASN 470 HB2 0.18 -0.11 0.03 -0.04 2.88 2.93 1z3sA1 ASN 470 HB3 0.43 0.01 -0.13 -0.04 2.79 3.05 1z3sA1 ASN 470 HD21 0.09 -0.00 -0.04 -0.04 7.03 7.04 1z3sA1 ASN 470 HD22 0.19 -0.04 -0.03 -0.04 7.74 7.82 1z3sA1 GLY 471 H 0.10 0.20 -0.31 -0.55 8.43 7.87 1z3sA1 GLY 471 HA2 0.22 0.31 0.33 -0.51 4.01 4.36 1z3sA1 GLY 471 HA3 0.20 -0.06 0.26 -0.51 4.01 3.89 1z3sA1 ILE 472 H 0.07 0.11 0.08 -0.55 8.25 7.96 1z3sA1 ILE 472 HA -0.05 0.28 0.67 -0.75 4.18 4.32 1z3sA1 ILE 472 HB 0.02 -0.03 0.16 -0.04 1.89 1.99 1z3sA1 ILE 472 HG12 -0.06 0.04 -0.17 -0.04 1.49 1.27 1z3sA1 ILE 472 HG13 -0.01 0.15 -0.33 -0.04 1.21 0.98 1z3sA1 ILE 472 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 1z3sA1 ILE 472 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 1z3sA1 LYS 473 H -0.08 0.39 0.07 -0.55 8.42 8.24 1z3sA1 LYS 473 HA 0.13 0.25 1.08 -0.75 4.32 5.03 1z3sA1 LYS 473 HB2 0.01 0.01 -0.07 -0.04 1.87 1.78 1z3sA1 LYS 473 HB3 -0.04 0.14 -0.25 -0.04 1.79 1.60 1z3sA1 LYS 473 HG2 -0.16 0.15 -0.09 -0.04 1.46 1.31 1z3sA1 LYS 473 HG3 -0.12 -0.31 -0.21 -0.04 1.46 0.77 1z3sA1 LYS 473 HD2 -0.23 -0.01 -0.28 -0.04 1.69 1.13 1z3sA1 LYS 473 HD3 -0.16 -0.00 -0.20 -0.04 1.68 1.28 1z3sA1 LYS 473 HE2 -0.28 0.03 -0.13 -0.04 2.99 2.57 1z3sA1 LYS 473 HE3 -0.32 0.14 -0.15 -0.04 2.99 2.63 1z3sA1 TRP 474 H 0.25 0.28 -0.07 -0.55 7.97 7.89 1z3sA1 TRP 474 HA 0.09 0.12 0.67 -0.75 4.62 4.74 1z3sA1 TRP 474 HB2 0.11 0.04 -0.19 -0.04 3.23 3.15 1z3sA1 TRP 474 HB3 0.21 -0.07 0.13 -0.04 3.23 3.46 1z3sA1 TRP 474 HD1 0.22 -0.07 -0.10 -0.04 7.22 7.23 1z3sA1 TRP 474 HE1 0.05 0.33 0.01 -0.04 10.20 10.55 1z3sA1 TRP 474 HE3 0.13 0.07 -0.01 -0.04 7.59 7.74 1z3sA1 TRP 474 HZ2 0.20 0.03 -0.03 -0.04 7.44 7.59 1z3sA1 TRP 474 HZ3 0.52 -0.01 -0.12 -0.04 7.13 7.48 1z3sA1 TRP 474 HH2 0.27 0.02 -0.09 -0.04 7.19 7.35 1z3sA1 TYR 475 H -0.04 0.73 0.18 -0.55 8.29 8.61 1z3sA1 TYR 475 HA -0.12 0.12 0.35 -0.75 4.56 4.16 1z3sA1 TYR 475 HB2 -0.27 0.13 0.16 -0.04 3.06 3.04 1z3sA1 TYR 475 HB3 -0.57 -0.05 0.20 -0.04 2.98 2.53 1z3sA1 TYR 475 HD2 -1.04 0.09 -0.20 -0.04 7.15 5.96 1z3sA1 TYR 475 HE2 -0.18 -0.03 -0.09 -0.04 6.85 6.50 1z3sA1 TYR 476 H -0.19 0.13 -0.12 -0.55 8.29 7.56 1z3sA1 TYR 476 HA -0.16 0.09 0.32 -0.75 4.56 4.06 1z3sA1 TYR 476 HB2 -0.12 0.07 0.06 -0.04 3.06 3.03 1z3sA1 TYR 476 HB3 0.01 -0.13 0.20 -0.04 2.98 3.02 1z3sA1 TYR 476 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.92 1z3sA1 TYR 476 HE2 0.09 0.04 -0.09 -0.04 6.85 6.84 1z3sA1 TRP 477 H 0.17 0.31 -0.65 -0.55 7.97 7.25 1z3sA1 TRP 477 HA 0.03 0.22 0.96 -0.75 4.62 5.08 1z3sA1 TRP 477 HB2 0.33 0.02 -0.12 -0.04 3.23 3.41 1z3sA1 TRP 477 HB3 0.19 -0.06 0.10 -0.04 3.23 3.43 1z3sA1 TRP 477 HD1 -0.02 0.06 0.08 -0.04 7.22 7.30 1z3sA1 TRP 477 HE1 -0.06 0.02 -0.06 -0.04 10.20 10.05 1z3sA1 TRP 477 HE3 -0.02 0.01 -0.12 -0.04 7.59 7.42 1z3sA1 TRP 477 HZ2 -0.09 0.01 -0.33 -0.04 7.44 6.99 1z3sA1 TRP 477 HZ3 -0.11 -0.03 -0.44 -0.04 7.13 6.51 1z3sA1 TRP 477 HH2 -0.11 0.09 -0.41 -0.04 7.19 6.72 1z3sA1 LYS 478 H -0.02 0.19 0.14 -0.55 8.42 8.18 1z3sA1 LYS 478 HA -0.71 0.16 0.67 -0.75 4.32 3.68 1z3sA1 LYS 478 HB2 -0.30 0.06 0.02 -0.04 1.87 1.61 1z3sA1 LYS 478 HB3 -1.00 -0.05 0.01 -0.04 1.79 0.71 1z3sA1 LYS 478 HG2 -1.01 -0.01 -0.07 -0.04 1.46 0.33 1z3sA1 LYS 478 HG3 -1.14 -0.05 -0.07 -0.04 1.46 0.16 1z3sA1 LYS 478 HD2 -1.69 0.14 -0.22 -0.04 1.69 -0.12 1z3sA1 LYS 478 HD3 -2.46 -0.04 -0.13 -0.04 1.68 -0.99 1z3sA1 LYS 478 HE2 -1.48 -0.12 -0.01 -0.04 2.99 1.35 1z3sA1 LYS 478 HE3 -1.04 0.05 0.04 -0.04 2.99 2.00 1z3sA1 GLY 479 H -0.26 0.22 0.07 -0.55 8.43 7.93 1z3sA1 GLY 479 HA2 -0.68 0.13 0.29 -0.51 4.01 3.24 1z3sA1 GLY 479 HA3 -0.24 0.13 0.85 -0.51 4.01 4.25 1z3sA1 SER 480 H -0.03 0.13 0.12 -0.55 8.46 8.13 1z3sA1 SER 480 HA 0.27 0.08 0.30 -0.75 4.49 4.38 1z3sA1 SER 480 HB2 0.11 0.05 0.15 -0.04 3.95 4.21 1z3sA1 SER 480 HB3 0.06 -0.11 0.18 -0.04 3.93 4.01 1z3sA1 GLY 481 H 0.06 0.06 0.00 -0.55 8.43 8.00 1z3sA1 GLY 481 HA2 0.04 0.37 0.57 -0.51 4.01 4.48 1z3sA1 GLY 481 HA3 0.03 -0.18 0.26 -0.51 4.01 3.61 1z3sA1 TYR 482 H 0.12 0.21 -0.58 -0.55 8.29 7.49 1z3sA1 TYR 482 HA -0.04 0.16 0.57 -0.75 4.56 4.50 1z3sA1 TYR 482 HB2 -0.09 -0.01 -0.18 -0.04 3.06 2.74 1z3sA1 TYR 482 HB3 -0.06 -0.03 -0.14 -0.04 2.98 2.71 1z3sA1 TYR 482 HD2 -0.04 -0.01 -0.26 -0.04 7.15 6.81 1z3sA1 TYR 482 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.74 1z3sA1 SER 483 H -0.44 0.64 0.31 -0.55 8.46 8.43 1z3sA1 SER 483 HA 0.07 0.25 0.78 -0.75 4.49 4.84 1z3sA1 SER 483 HB2 -0.01 0.02 0.01 -0.04 3.95 3.94 1z3sA1 SER 483 HB3 -0.05 -0.03 0.27 -0.04 3.93 4.07 1z3sA1 LEU 484 H 0.17 0.68 0.22 -0.55 8.37 8.89 1z3sA1 LEU 484 HA 0.26 -0.09 0.43 -0.75 4.35 4.20 1z3sA1 LEU 484 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.64 1z3sA1 LEU 484 HB3 0.08 0.11 0.17 -0.04 1.64 1.96 1z3sA1 LEU 484 HG 0.25 0.20 0.07 -0.04 1.64 2.12 1z3sA1 LEU 484 HD13 0.21 -0.03 -0.13 -0.04 0.93 0.94 1z3sA1 LEU 484 HD23 0.29 -0.03 -0.09 -0.04 0.89 1.02 1z3sA1 LYS 485 H -0.35 0.34 0.28 -0.55 8.42 8.13 1z3sA1 LYS 485 HA -0.80 0.17 0.68 -0.75 4.32 3.62 1z3sA1 LYS 485 HB2 -2.76 -0.10 -0.12 -0.04 1.87 -1.16 1z3sA1 LYS 485 HB3 -0.74 0.06 -0.15 -0.04 1.79 0.91 1z3sA1 LYS 485 HG2 -0.48 0.03 -0.23 -0.04 1.46 0.73 1z3sA1 LYS 485 HG3 -1.51 -0.02 0.05 -0.04 1.46 -0.06 1z3sA1 LYS 485 HD2 -0.62 -0.06 0.01 -0.04 1.69 0.99 1z3sA1 LYS 485 HD3 -0.38 0.06 -0.05 -0.04 1.68 1.27 1z3sA1 LYS 485 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.85 1z3sA1 LYS 485 HE3 -0.15 0.02 -0.02 -0.04 2.99 2.80 1z3sA1 ALA 486 H -0.14 0.31 0.20 -0.55 8.40 8.22 1z3sA1 ALA 486 HA 0.02 0.05 0.34 -0.75 4.34 3.99 1z3sA1 ALA 486 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1z3sA1 THR 487 H -0.00 0.54 0.35 -0.55 8.28 8.62 1z3sA1 THR 487 HA -0.05 0.32 0.99 -0.75 4.39 4.90 1z3sA1 THR 487 HB -0.05 -0.01 0.03 -0.04 4.32 4.25 1z3sA1 THR 487 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.91 1z3sA1 THR 488 H -0.08 0.45 0.29 -0.55 8.28 8.39 1z3sA1 THR 488 HA -0.06 0.26 0.91 -0.75 4.39 4.74 1z3sA1 THR 488 HB -0.08 0.08 0.03 -0.04 4.32 4.30 1z3sA1 THR 488 HG23 -0.09 -0.03 0.05 -0.04 1.22 1.11 1z3sA1 MET 489 H -0.08 0.61 0.35 -0.55 8.47 8.81 1z3sA1 MET 489 HA -0.13 0.23 1.06 -0.75 4.52 4.92 1z3sA1 MET 489 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.11 1z3sA1 MET 489 HB3 -0.11 0.04 0.00 -0.04 2.03 1.92 1z3sA1 MET 489 HG2 0.01 0.02 -0.06 -0.04 2.63 2.55 1z3sA1 MET 489 HG3 0.06 -0.06 -0.17 -0.04 2.56 2.34 1z3sA1 MET 489 HE3 0.28 0.01 -0.09 -0.04 2.10 2.26 1z3sA1 MET 490 H -0.16 0.66 0.39 -0.55 8.47 8.81 1z3sA1 MET 490 HA -0.01 0.20 0.98 -0.75 4.52 4.93 1z3sA1 MET 490 HB2 0.18 -0.01 -0.15 -0.04 2.15 2.13 1z3sA1 MET 490 HB3 -0.06 -0.04 -0.23 -0.04 2.03 1.65 1z3sA1 MET 490 HG2 -0.38 0.22 0.12 -0.04 2.63 2.55 1z3sA1 MET 490 HG3 -0.70 0.01 -0.10 -0.04 2.56 1.72 1z3sA1 MET 490 HE3 -0.29 -0.02 -0.13 -0.04 2.10 1.62 1z3sA1 ILE 491 H 0.17 0.56 0.39 -0.55 8.25 8.82 1z3sA1 ILE 491 HA 0.31 0.41 1.22 -0.75 4.18 5.36 1z3sA1 ILE 491 HB 0.29 0.04 0.14 -0.04 1.89 2.31 1z3sA1 ILE 491 HG12 0.04 0.07 0.11 -0.04 1.49 1.67 1z3sA1 ILE 491 HG13 0.17 -0.06 -0.23 -0.04 1.21 1.05 1z3sA1 ILE 491 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.62 1z3sA1 ILE 491 HD13 -0.36 -0.00 -0.05 -0.04 0.88 0.42 1z3sA1 ARG 492 H 0.35 0.48 0.39 -0.55 8.46 9.14 1z3sA1 ARG 492 HA 0.04 0.01 0.59 -0.75 4.34 4.22 1z3sA1 ARG 492 HB2 -0.59 0.05 -0.12 -0.04 1.90 1.20 1z3sA1 ARG 492 HB3 -0.82 -0.04 -0.15 -0.04 1.80 0.75 1z3sA1 ARG 492 HG2 -0.40 0.11 0.00 -0.04 1.67 1.33 1z3sA1 ARG 492 HG3 -0.67 0.00 -0.04 -0.04 1.67 0.92 1z3sA1 ARG 492 HD2 -0.88 -0.08 -0.09 -0.04 3.22 2.12 1z3sA1 ARG 492 HD3 -0.53 -0.02 -0.02 -0.04 3.22 2.61 1z3sA1 PRO 493 HA -0.33 0.29 0.80 -0.51 4.44 4.69 1z3sA1 PRO 493 HB2 -0.28 0.00 0.05 -0.04 2.28 2.01 1z3sA1 PRO 493 HB3 -0.69 0.06 0.02 -0.04 2.02 1.38 1z3sA1 PRO 493 HG2 -0.23 0.02 -0.09 -0.04 2.03 1.69 1z3sA1 PRO 493 HG3 -0.24 -0.00 -0.02 -0.04 2.03 1.73 1z3sA1 PRO 493 HD2 -0.20 0.11 0.22 -0.04 3.68 3.77 1z3sA1 PRO 493 HD3 -0.24 0.08 0.09 -0.04 3.65 3.54 1z3sA1 ALA 494 H -0.16 0.20 0.11 -0.55 8.40 8.01 1z3sA1 ALA 494 HA -0.10 0.17 0.63 -0.75 4.34 4.29 1z3sA1 ALA 494 HB3 -0.07 -0.00 0.16 -0.04 1.41 1.46 1z3sA1 ASP 495 H -0.19 0.40 -0.24 -0.55 8.40 7.83 1z3sA1 ASP 495 HA -0.10 0.20 0.59 -0.75 4.63 4.56 1z3sA1 ASP 495 HB2 -0.12 0.02 -0.01 -0.04 2.71 2.55 1z3sA1 ASP 495 HB3 -0.16 -0.06 -0.14 -0.04 2.70 2.30