============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 13 1.040 26.256 -3.532 13.583 -99.200 -91.000 TRP6 13 1.020 26.288 -1.973 11.805 -99.200 -91.000 PHE 15 1.000 25.121 -13.416 18.871 -99.200 -91.000 PHE 17 1.000 16.375 -3.441 17.986 -99.200 -91.000 PHE 30 1.000 16.480 -0.488 13.188 -99.200 -91.000 HIS 32 0.900 21.381 6.237 6.702 -99.200 -91.000 PHE 33 1.000 14.421 -1.254 7.196 -99.200 -91.000 PHE 38 1.000 7.012 5.900 4.094 -99.200 -91.000 PHE 45 1.000 9.962 8.244 23.143 -99.200 -91.000 TRP 46 1.040 15.926 3.181 22.658 -99.200 -91.000 TRP6 46 1.020 18.291 3.286 22.572 -99.200 -91.000 TYR 54 0.840 21.398 4.694 31.488 -99.200 -91.000 TYR 68 0.840 3.361 14.527 27.110 -99.200 -91.000 PHE 71 1.000 11.181 12.745 20.041 -99.200 -91.000 TRP 79 1.040 1.719 11.764 17.944 -99.200 -91.000 TRP6 79 1.020 0.954 9.974 16.596 -99.200 -91.000 HIS 95 0.900 4.070 14.202 41.853 -99.200 -91.000 HIS 97 0.900 10.561 8.767 37.825 -99.200 -91.000 TYR 99 0.840 15.738 4.722 36.044 -99.200 -91.000 HIS 107 0.900 4.552 0.646 23.015 -99.200 -91.000 TYR 109 0.840 15.351 -2.478 22.834 -99.200 -91.000 TYR 115 0.840 17.678 -7.259 14.779 -99.200 -91.000 TYR 118 0.840 19.399 -2.752 9.464 -99.200 -91.000 TYR 124 0.840 23.047 -6.526 8.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fqiA1 LYS 283 HA 0.01 -0.01 0.12 -0.75 4.32 3.69 1fqiA1 LYS 283 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1fqiA1 LYS 283 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 1fqiA1 LYS 283 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1fqiA1 LYS 283 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1fqiA1 LYS 283 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1fqiA1 LYS 283 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 1fqiA1 LYS 283 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1fqiA1 LYS 283 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1fqiA1 LEU 284 H 0.01 0.12 0.07 -0.55 8.37 8.02 1fqiA1 LEU 284 HA 0.01 0.05 0.55 -0.75 4.35 4.21 1fqiA1 LEU 284 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1fqiA1 LEU 284 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 1fqiA1 LEU 284 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1fqiA1 LEU 284 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1fqiA1 LEU 284 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1fqiA1 VAL 285 H 0.02 0.08 0.14 -0.55 8.24 7.93 1fqiA1 VAL 285 HA 0.03 0.05 0.42 -0.75 4.13 3.88 1fqiA1 VAL 285 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 1fqiA1 VAL 285 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 1fqiA1 VAL 285 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 1fqiA1 ASP 286 H 0.04 0.11 0.14 -0.55 8.40 8.15 1fqiA1 ASP 286 HA 0.04 0.07 0.51 -0.75 4.63 4.49 1fqiA1 ASP 286 HB2 0.05 0.04 0.10 -0.04 2.71 2.86 1fqiA1 ASP 286 HB3 0.07 -0.03 0.16 -0.04 2.70 2.86 1fqiA1 ILE 287 H 0.03 0.22 0.11 -0.55 8.25 8.06 1fqiA1 ILE 287 HA 0.05 0.20 0.81 -0.75 4.18 4.48 1fqiA1 ILE 287 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1fqiA1 ILE 287 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 1fqiA1 ILE 287 HG13 0.03 0.03 -0.47 -0.04 1.21 0.76 1fqiA1 ILE 287 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1fqiA1 ILE 287 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 1fqiA1 PRO 288 HA 0.01 -0.05 0.47 -0.51 4.44 4.35 1fqiA1 PRO 288 HB2 -0.14 0.08 -0.02 -0.04 2.28 2.16 1fqiA1 PRO 288 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 1fqiA1 PRO 288 HG2 0.31 0.04 -0.03 -0.04 2.03 2.31 1fqiA1 PRO 288 HG3 0.21 -0.05 -0.07 -0.04 2.03 2.08 1fqiA1 PRO 288 HD2 0.07 0.13 0.13 -0.04 3.68 3.97 1fqiA1 PRO 288 HD3 0.10 0.31 -0.06 -0.04 3.65 3.97 1fqiA1 THR 289 H -0.05 0.03 0.20 -0.55 8.28 7.91 1fqiA1 THR 289 HA -0.06 0.20 0.55 -0.75 4.39 4.32 1fqiA1 THR 289 HB -0.05 -0.03 0.21 -0.04 4.32 4.41 1fqiA1 THR 289 HG23 -0.02 0.00 0.14 -0.04 1.22 1.29 1fqiA1 LYS 290 H -0.08 0.34 -0.13 -0.55 8.42 7.99 1fqiA1 LYS 290 HA -0.15 0.18 0.11 -0.75 4.32 3.70 1fqiA1 LYS 290 HB2 -0.08 0.09 -0.34 -0.04 1.87 1.51 1fqiA1 LYS 290 HB3 -0.07 -0.08 -0.07 -0.04 1.79 1.54 1fqiA1 LYS 290 HG2 -0.06 -0.06 -0.01 -0.04 1.46 1.30 1fqiA1 LYS 290 HG3 -0.08 -0.09 0.05 -0.04 1.46 1.29 1fqiA1 LYS 290 HD2 -0.09 -0.08 -0.00 -0.04 1.69 1.48 1fqiA1 LYS 290 HD3 -0.12 0.15 0.03 -0.04 1.68 1.70 1fqiA1 LYS 290 HE2 -0.07 0.08 0.04 -0.04 2.99 3.00 1fqiA1 LYS 290 HE3 -0.06 -0.18 0.03 -0.04 2.99 2.74 1fqiA1 ARG 292 HA -0.09 -0.06 0.32 -0.75 4.34 3.76 1fqiA1 ARG 292 HB2 -0.05 -0.06 0.10 -0.04 1.90 1.86 1fqiA1 ARG 292 HB3 -0.16 0.11 0.01 -0.04 1.80 1.71 1fqiA1 ARG 292 HG2 0.04 0.04 -0.21 -0.04 1.67 1.49 1fqiA1 ARG 292 HG3 0.10 -0.00 0.01 -0.04 1.67 1.74 1fqiA1 ARG 292 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1fqiA1 ARG 292 HD3 0.04 -0.09 0.04 -0.04 3.22 3.16 1fqiA1 VAL 293 H -0.41 0.60 -0.71 -0.55 8.24 7.17 1fqiA1 VAL 293 HA -2.03 -0.03 0.40 -0.75 4.13 1.72 1fqiA1 VAL 293 HB -0.40 0.12 0.10 -0.04 2.12 1.90 1fqiA1 VAL 293 HG13 -0.49 0.01 -0.04 -0.04 0.97 0.41 1fqiA1 VAL 293 HG23 -0.64 0.03 -0.10 -0.04 0.95 0.19 1fqiA1 GLU 294 H -0.20 0.68 0.25 -0.55 8.60 8.78 1fqiA1 GLU 294 HA 0.08 0.10 0.45 -0.75 4.29 4.16 1fqiA1 GLU 294 HB2 -0.03 -0.04 -0.07 -0.04 2.09 1.90 1fqiA1 GLU 294 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1fqiA1 GLU 294 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 1fqiA1 GLU 294 HG3 -0.10 0.44 0.12 -0.04 2.34 2.76 1fqiA1 ARG 295 H -0.08 0.22 -0.42 -0.55 8.46 7.63 1fqiA1 ARG 295 HA 0.14 0.01 0.35 -0.75 4.34 4.08 1fqiA1 ARG 295 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 1fqiA1 ARG 295 HB3 0.11 0.19 -0.00 -0.04 1.80 2.05 1fqiA1 ARG 295 HG2 -0.04 -0.06 0.09 -0.04 1.67 1.61 1fqiA1 ARG 295 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.58 1fqiA1 ARG 295 HD2 0.10 -0.06 -0.06 -0.04 3.22 3.17 1fqiA1 ARG 295 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.09 1fqiA1 TRP 296 H 0.13 0.44 -0.51 -0.55 7.97 7.49 1fqiA1 TRP 296 HA 0.07 -0.04 0.30 -0.75 4.62 4.19 1fqiA1 TRP 296 HB2 0.27 0.25 0.07 -0.04 3.23 3.78 1fqiA1 TRP 296 HB3 0.14 -0.10 0.06 -0.04 3.23 3.29 1fqiA1 TRP 296 HD1 0.04 -0.07 -0.24 -0.04 7.22 6.91 1fqiA1 TRP 296 HE1 0.03 -0.09 -0.08 -0.04 10.20 10.02 1fqiA1 TRP 296 HE3 0.46 0.04 0.01 -0.04 7.59 8.07 1fqiA1 TRP 296 HZ2 0.05 -0.13 -0.17 -0.04 7.44 7.16 1fqiA1 TRP 296 HZ3 0.24 0.04 -0.04 -0.04 7.13 7.33 1fqiA1 TRP 296 HH2 0.09 0.01 -0.22 -0.04 7.19 7.03 1fqiA1 ALA 297 H 0.26 0.48 -0.44 -0.55 8.40 8.15 1fqiA1 ALA 297 HA 0.07 0.08 0.53 -0.75 4.34 4.26 1fqiA1 ALA 297 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1fqiA1 PHE 298 H 0.34 0.35 -0.44 -0.55 8.34 8.04 1fqiA1 PHE 298 HA 0.07 0.03 0.40 -0.75 4.62 4.37 1fqiA1 PHE 298 HB2 0.08 -0.01 0.15 -0.04 3.15 3.32 1fqiA1 PHE 298 HB3 0.08 -0.01 0.13 -0.04 3.06 3.22 1fqiA1 PHE 298 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.17 1fqiA1 PHE 298 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 1fqiA1 PHE 298 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1fqiA1 ASN 299 H 0.29 0.32 -0.01 -0.55 8.53 8.59 1fqiA1 ASN 299 HA 0.16 0.17 0.28 -0.75 4.76 4.62 1fqiA1 ASN 299 HB2 0.05 -0.09 0.16 -0.04 2.88 2.95 1fqiA1 ASN 299 HB3 0.03 0.24 0.09 -0.04 2.79 3.11 1fqiA1 ASN 299 HD21 0.27 0.00 -0.07 -0.04 7.03 7.20 1fqiA1 ASN 299 HD22 0.24 0.09 -0.08 -0.04 7.74 7.95 1fqiA1 PHE 300 H -0.21 0.20 0.13 -0.55 8.34 7.92 1fqiA1 PHE 300 HA -1.22 0.14 0.42 -0.75 4.62 3.21 1fqiA1 PHE 300 HB2 -1.05 0.05 0.19 -0.04 3.15 2.29 1fqiA1 PHE 300 HB3 -0.47 -0.01 0.13 -0.04 3.06 2.66 1fqiA1 PHE 300 HD2 -1.15 -0.01 0.06 -0.04 7.28 6.14 1fqiA1 PHE 300 HE2 -1.35 0.04 0.05 -0.04 7.38 6.09 1fqiA1 PHE 300 HZ -0.42 0.03 0.02 -0.04 7.32 6.91 1fqiA1 SER 301 H -0.06 0.09 -0.20 -0.55 8.46 7.74 1fqiA1 SER 301 HA -0.26 0.10 0.41 -0.75 4.49 3.99 1fqiA1 SER 301 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 1fqiA1 SER 301 HB3 0.06 0.01 0.06 -0.04 3.93 4.03 1fqiA1 GLU 302 H -0.04 0.23 -0.23 -0.55 8.60 8.02 1fqiA1 GLU 302 HA -0.02 0.05 0.39 -0.75 4.29 3.96 1fqiA1 GLU 302 HB2 0.15 0.16 0.15 -0.04 2.09 2.50 1fqiA1 GLU 302 HB3 0.17 0.01 -0.11 -0.04 1.99 2.02 1fqiA1 GLU 302 HG2 0.12 -0.10 0.01 -0.04 2.34 2.33 1fqiA1 GLU 302 HG3 0.08 0.05 0.03 -0.04 2.34 2.46 1fqiA1 LEU 303 H -0.23 0.29 -0.15 -0.55 8.37 7.75 1fqiA1 LEU 303 HA -0.66 0.02 0.50 -0.75 4.35 3.46 1fqiA1 LEU 303 HB2 -0.06 0.16 0.17 -0.04 1.64 1.87 1fqiA1 LEU 303 HB3 -0.53 0.07 0.21 -0.04 1.64 1.36 1fqiA1 LEU 303 HG -0.74 -0.03 -0.37 -0.04 1.64 0.46 1fqiA1 LEU 303 HD13 -0.57 -0.01 0.03 -0.04 0.93 0.34 1fqiA1 LEU 303 HD23 -0.64 -0.00 -0.01 -0.04 0.89 0.20 1fqiA1 ILE 304 H -0.78 0.54 0.02 -0.55 8.25 7.48 1fqiA1 ILE 304 HA -0.59 0.03 0.33 -0.75 4.18 3.19 1fqiA1 ILE 304 HB -1.42 0.02 0.10 -0.04 1.89 0.55 1fqiA1 ILE 304 HG12 -1.26 -0.01 -0.05 -0.04 1.49 0.13 1fqiA1 ILE 304 HG13 -0.76 -0.03 0.08 -0.04 1.21 0.45 1fqiA1 ILE 304 HG23 -0.54 0.01 -0.04 -0.04 0.93 0.32 1fqiA1 ILE 304 HD13 -1.30 -0.00 -0.02 -0.04 0.88 -0.48 1fqiA1 ARG 305 H -0.28 0.43 -0.38 -0.55 8.46 7.67 1fqiA1 ARG 305 HA -0.05 0.07 0.54 -0.75 4.34 4.14 1fqiA1 ARG 305 HB2 -0.08 0.10 0.07 -0.04 1.90 1.94 1fqiA1 ARG 305 HB3 -0.04 -0.09 0.14 -0.04 1.80 1.77 1fqiA1 ARG 305 HG2 -0.11 0.04 0.07 -0.04 1.67 1.64 1fqiA1 ARG 305 HG3 -0.04 -0.11 -0.00 -0.04 1.67 1.48 1fqiA1 ARG 305 HD2 0.01 -0.04 0.01 -0.04 3.22 3.17 1fqiA1 ARG 305 HD3 0.09 0.05 -0.06 -0.04 3.22 3.25 1fqiA1 ASP 306 H -0.27 0.40 -0.57 -0.55 8.40 7.41 1fqiA1 ASP 306 HA -0.03 0.18 0.90 -0.75 4.63 4.93 1fqiA1 ASP 306 HB2 0.02 0.19 0.07 -0.04 2.71 2.95 1fqiA1 ASP 306 HB3 -0.44 0.06 0.25 -0.04 2.70 2.52 1fqiA1 PRO 307 HA -0.05 0.10 0.41 -0.51 4.44 4.39 1fqiA1 PRO 307 HB2 0.03 -0.02 0.10 -0.04 2.28 2.34 1fqiA1 PRO 307 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1fqiA1 PRO 307 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1fqiA1 PRO 307 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1fqiA1 PRO 307 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1fqiA1 PRO 307 HD3 -0.01 0.34 0.18 -0.04 3.65 4.12 1fqiA1 LYS 308 H 0.06 0.14 -0.14 -0.55 8.42 7.93 1fqiA1 LYS 308 HA 0.04 0.08 0.50 -0.75 4.32 4.19 1fqiA1 LYS 308 HB2 0.42 -0.00 0.02 -0.04 1.87 2.26 1fqiA1 LYS 308 HB3 0.40 0.07 0.01 -0.04 1.79 2.22 1fqiA1 LYS 308 HG2 0.12 -0.08 -0.00 -0.04 1.46 1.46 1fqiA1 LYS 308 HG3 0.18 0.07 -0.06 -0.04 1.46 1.61 1fqiA1 LYS 308 HD2 0.14 0.08 0.04 -0.04 1.69 1.92 1fqiA1 LYS 308 HD3 0.10 -0.05 0.00 -0.04 1.68 1.69 1fqiA1 LYS 308 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.94 1fqiA1 LYS 308 HE3 0.08 0.13 0.10 -0.04 2.99 3.26 1fqiA1 GLY 309 H -0.43 0.10 -0.33 -0.55 8.43 7.22 1fqiA1 GLY 309 HA2 -2.27 0.03 0.45 -0.51 4.01 1.72 1fqiA1 GLY 309 HA3 -1.51 0.24 0.40 -0.51 4.01 2.63 1fqiA1 ARG 310 H -0.35 0.64 -0.04 -0.55 8.46 8.16 1fqiA1 ARG 310 HA -0.22 -0.00 0.36 -0.75 4.34 3.73 1fqiA1 ARG 310 HB2 -0.13 0.09 0.13 -0.04 1.90 1.95 1fqiA1 ARG 310 HB3 -0.09 -0.08 -0.04 -0.04 1.80 1.55 1fqiA1 ARG 310 HG2 -0.32 -0.14 0.09 -0.04 1.67 1.25 1fqiA1 ARG 310 HG3 -0.22 0.20 0.02 -0.04 1.67 1.62 1fqiA1 ARG 310 HD2 -0.03 -0.11 0.01 -0.04 3.22 3.05 1fqiA1 ARG 310 HD3 -0.06 0.11 0.06 -0.04 3.22 3.29 1fqiA1 GLN 311 H -0.14 0.46 -0.19 -0.55 8.47 8.06 1fqiA1 GLN 311 HA -0.14 -0.01 0.39 -0.75 4.36 3.85 1fqiA1 GLN 311 HB2 -0.03 0.06 0.14 -0.04 2.15 2.27 1fqiA1 GLN 311 HB3 -0.01 0.12 0.16 -0.04 2.02 2.25 1fqiA1 GLN 311 HG2 -0.08 -0.02 -0.15 -0.04 2.40 2.11 1fqiA1 GLN 311 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 1fqiA1 GLN 311 HE21 0.15 0.01 -0.02 -0.04 6.97 7.07 1fqiA1 GLN 311 HE22 0.28 -0.01 -0.07 -0.04 7.69 7.84 1fqiA1 SER 312 H -0.08 0.52 -0.27 -0.55 8.46 8.08 1fqiA1 SER 312 HA 0.29 0.01 0.46 -0.75 4.49 4.50 1fqiA1 SER 312 HB2 0.33 0.05 0.10 -0.04 3.95 4.39 1fqiA1 SER 312 HB3 0.15 0.12 0.13 -0.04 3.93 4.29 1fqiA1 PHE 313 H -0.09 0.62 -0.10 -0.55 8.34 8.22 1fqiA1 PHE 313 HA -0.49 -0.01 0.39 -0.75 4.62 3.76 1fqiA1 PHE 313 HB2 -0.57 0.12 0.08 -0.04 3.15 2.75 1fqiA1 PHE 313 HB3 -0.31 0.07 0.10 -0.04 3.06 2.88 1fqiA1 PHE 313 HD2 -0.66 0.01 -0.03 -0.04 7.28 6.56 1fqiA1 PHE 313 HE2 0.07 0.06 -0.14 -0.04 7.38 7.34 1fqiA1 PHE 313 HZ 0.04 -0.08 -0.19 -0.04 7.32 7.05 1fqiA1 GLN 314 H -0.09 0.66 -0.28 -0.55 8.47 8.21 1fqiA1 GLN 314 HA -0.17 -0.03 0.37 -0.75 4.36 3.77 1fqiA1 GLN 314 HB2 -0.10 0.07 0.08 -0.04 2.15 2.16 1fqiA1 GLN 314 HB3 -0.23 0.19 0.12 -0.04 2.02 2.06 1fqiA1 GLN 314 HG2 -0.08 -0.00 -0.04 -0.04 2.40 2.23 1fqiA1 GLN 314 HG3 -0.09 -0.05 -0.18 -0.04 2.39 2.03 1fqiA1 GLN 314 HE21 -0.03 0.31 0.18 -0.04 6.97 7.39 1fqiA1 GLN 314 HE22 -0.07 -0.12 0.10 -0.04 7.69 7.56 1fqiA1 HIS 315 H -0.14 0.43 -0.23 -0.55 8.41 7.93 1fqiA1 HIS 315 HA 0.01 0.01 0.43 -0.75 4.63 4.32 1fqiA1 HIS 315 HB2 0.14 0.16 0.14 -0.04 3.26 3.66 1fqiA1 HIS 315 HB3 0.07 -0.06 0.01 -0.04 3.20 3.18 1fqiA1 HIS 315 HD2 0.03 -0.06 0.01 -0.04 6.97 6.91 1fqiA1 HIS 315 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.68 1fqiA1 PHE 316 H 0.29 0.44 -0.17 -0.55 8.34 8.35 1fqiA1 PHE 316 HA 0.05 0.01 0.49 -0.75 4.62 4.41 1fqiA1 PHE 316 HB2 0.34 -0.01 0.11 -0.04 3.15 3.55 1fqiA1 PHE 316 HB3 0.05 0.19 0.17 -0.04 3.06 3.43 1fqiA1 PHE 316 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 1fqiA1 PHE 316 HE2 0.08 0.01 -0.04 -0.04 7.38 7.39 1fqiA1 PHE 316 HZ 0.07 -0.01 -0.18 -0.04 7.32 7.16 1fqiA1 LEU 317 H -0.17 0.62 -0.13 -0.55 8.37 8.15 1fqiA1 LEU 317 HA -0.39 0.05 0.32 -0.75 4.35 3.57 1fqiA1 LEU 317 HB2 -0.25 0.11 0.08 -0.04 1.64 1.54 1fqiA1 LEU 317 HB3 -0.21 -0.04 -0.35 -0.04 1.64 1.00 1fqiA1 LEU 317 HG -1.01 0.20 -0.04 -0.04 1.64 0.75 1fqiA1 LEU 317 HD13 -0.31 0.01 -0.07 -0.04 0.93 0.52 1fqiA1 LEU 317 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.41 1fqiA1 ARG 318 H -0.13 0.55 -0.27 -0.55 8.46 8.06 1fqiA1 ARG 318 HA -0.13 -0.13 0.51 -0.75 4.34 3.84 1fqiA1 ARG 318 HB2 -0.04 0.18 0.17 -0.04 1.90 2.17 1fqiA1 ARG 318 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.70 1fqiA1 ARG 318 HG2 -0.03 -0.14 0.05 -0.04 1.67 1.52 1fqiA1 ARG 318 HG3 -0.05 0.19 0.08 -0.04 1.67 1.85 1fqiA1 ARG 318 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 1fqiA1 ARG 318 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1fqiA1 LYS 319 H -0.23 0.41 -0.25 -0.55 8.42 7.80 1fqiA1 LYS 319 HA -0.35 0.01 0.47 -0.75 4.32 3.70 1fqiA1 LYS 319 HB2 -0.12 0.07 0.18 -0.04 1.87 1.96 1fqiA1 LYS 319 HB3 -0.34 0.15 0.17 -0.04 1.79 1.74 1fqiA1 LYS 319 HG2 -0.19 -0.00 -0.01 -0.04 1.46 1.22 1fqiA1 LYS 319 HG3 -0.14 -0.04 0.09 -0.04 1.46 1.34 1fqiA1 LYS 319 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1fqiA1 LYS 319 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1fqiA1 LYS 319 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1fqiA1 LYS 319 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1fqiA1 GLU 320 H -0.50 0.35 -0.33 -0.55 8.60 7.58 1fqiA1 GLU 320 HA -0.33 0.12 0.65 -0.75 4.29 3.98 1fqiA1 GLU 320 HB2 -0.38 -0.01 0.05 -0.04 2.09 1.71 1fqiA1 GLU 320 HB3 -0.19 -0.03 0.15 -0.04 1.99 1.87 1fqiA1 GLU 320 HG2 -0.76 -0.05 -0.09 -0.04 2.34 1.39 1fqiA1 GLU 320 HG3 -1.50 0.01 -0.06 -0.04 2.34 0.74 1fqiA1 PHE 321 H -0.62 0.33 -0.66 -0.55 8.34 6.84 1fqiA1 PHE 321 HA -0.04 0.01 0.36 -0.75 4.62 4.19 1fqiA1 PHE 321 HB2 -0.03 0.16 0.05 -0.04 3.15 3.29 1fqiA1 PHE 321 HB3 -0.01 -0.08 0.21 -0.04 3.06 3.14 1fqiA1 PHE 321 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.10 1fqiA1 PHE 321 HE2 -0.02 -0.05 0.02 -0.04 7.38 7.29 1fqiA1 PHE 321 HZ -0.02 -0.06 0.03 -0.04 7.32 7.23 1fqiA1 SER 322 H -0.10 0.72 -0.13 -0.55 8.46 8.40 1fqiA1 SER 322 HA 0.02 0.19 0.85 -0.75 4.49 4.80 1fqiA1 SER 322 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.96 1fqiA1 SER 322 HB3 -0.00 0.12 -0.08 -0.04 3.93 3.92 1fqiA1 GLY 323 H -0.01 0.20 -0.17 -0.55 8.43 7.90 1fqiA1 GLY 323 HA2 -0.07 0.06 0.22 -0.51 4.01 3.72 1fqiA1 GLY 323 HA3 -0.01 0.08 0.22 -0.51 4.01 3.79 1fqiA1 GLU 324 H 0.06 0.19 -0.15 -0.55 8.60 8.16 1fqiA1 GLU 324 HA 0.18 0.01 0.33 -0.75 4.29 4.05 1fqiA1 GLU 324 HB2 0.09 0.08 -0.07 -0.04 2.09 2.15 1fqiA1 GLU 324 HB3 0.28 0.12 0.02 -0.04 1.99 2.37 1fqiA1 GLU 324 HG2 0.09 -0.10 0.02 -0.04 2.34 2.30 1fqiA1 GLU 324 HG3 0.11 0.18 -0.07 -0.04 2.34 2.51 1fqiA1 ASN 325 H 0.03 0.28 -0.53 -0.55 8.53 7.76 1fqiA1 ASN 325 HA 0.06 0.05 0.34 -0.75 4.76 4.45 1fqiA1 ASN 325 HB2 -0.01 0.21 0.09 -0.04 2.88 3.14 1fqiA1 ASN 325 HB3 0.05 0.03 -0.06 -0.04 2.79 2.77 1fqiA1 ASN 325 HD21 -0.04 -0.02 0.05 -0.04 7.03 6.98 1fqiA1 ASN 325 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 1fqiA1 LEU 326 H 0.04 0.39 -0.16 -0.55 8.37 8.09 1fqiA1 LEU 326 HA 0.16 0.08 0.49 -0.75 4.35 4.32 1fqiA1 LEU 326 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 1fqiA1 LEU 326 HB3 0.02 0.07 0.04 -0.04 1.64 1.72 1fqiA1 LEU 326 HG 0.06 -0.03 -0.06 -0.04 1.64 1.56 1fqiA1 LEU 326 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1fqiA1 LEU 326 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 1fqiA1 GLY 327 H 0.12 0.25 -0.19 -0.55 8.43 8.06 1fqiA1 GLY 327 HA2 0.12 0.03 0.41 -0.51 4.01 4.06 1fqiA1 GLY 327 HA3 0.22 0.06 0.27 -0.51 4.01 4.05 1fqiA1 PHE 328 H -0.00 0.63 -0.19 -0.55 8.34 8.23 1fqiA1 PHE 328 HA -1.36 -0.01 0.37 -0.75 4.62 2.86 1fqiA1 PHE 328 HB2 -0.77 0.07 0.03 -0.04 3.15 2.44 1fqiA1 PHE 328 HB3 -0.23 0.18 0.11 -0.04 3.06 3.07 1fqiA1 PHE 328 HD2 -0.40 0.05 -0.09 -0.04 7.28 6.80 1fqiA1 PHE 328 HE2 -0.02 0.01 -0.29 -0.04 7.38 7.04 1fqiA1 PHE 328 HZ -0.02 -0.08 -0.14 -0.04 7.32 7.03 1fqiA1 TRP 329 H 0.22 0.51 -0.15 -0.55 7.97 8.00 1fqiA1 TRP 329 HA -0.31 -0.02 0.37 -0.75 4.62 3.91 1fqiA1 TRP 329 HB2 0.05 0.12 0.10 -0.04 3.23 3.46 1fqiA1 TRP 329 HB3 -0.02 0.08 0.13 -0.04 3.23 3.38 1fqiA1 TRP 329 HD1 0.13 0.12 0.02 -0.04 7.22 7.45 1fqiA1 TRP 329 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.13 1fqiA1 TRP 329 HE3 -0.05 0.06 -0.19 -0.04 7.59 7.37 1fqiA1 TRP 329 HZ2 -0.06 -0.03 -0.06 -0.04 7.44 7.25 1fqiA1 TRP 329 HZ3 -0.07 0.03 -0.06 -0.04 7.13 6.99 1fqiA1 TRP 329 HH2 -0.08 0.02 -0.08 -0.04 7.19 7.00 1fqiA1 GLU 330 H 0.17 0.57 -0.25 -0.55 8.60 8.54 1fqiA1 GLU 330 HA -0.21 0.01 0.41 -0.75 4.29 3.75 1fqiA1 GLU 330 HB2 0.05 0.12 0.11 -0.04 2.09 2.33 1fqiA1 GLU 330 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 1fqiA1 GLU 330 HG2 0.41 -0.04 0.01 -0.04 2.34 2.68 1fqiA1 GLU 330 HG3 0.31 0.34 0.11 -0.04 2.34 3.06 1fqiA1 ALA 331 H -0.22 0.52 -0.19 -0.55 8.40 7.97 1fqiA1 ALA 331 HA -0.10 0.01 0.42 -0.75 4.34 3.91 1fqiA1 ALA 331 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 1fqiA1 CYS 332 H -0.57 0.61 -0.19 -0.55 8.50 7.80 1fqiA1 CYS 332 HA -0.36 -0.02 0.42 -0.75 4.58 3.87 1fqiA1 CYS 332 HB2 -0.71 0.21 0.13 -0.04 2.97 2.55 1fqiA1 CYS 332 HB3 -0.47 -0.10 -0.04 -0.04 2.97 2.32 1fqiA1 GLU 333 H -0.61 0.49 -0.19 -0.55 8.60 7.74 1fqiA1 GLU 333 HA -0.39 -0.02 0.41 -0.75 4.29 3.54 1fqiA1 GLU 333 HB2 -1.25 0.08 0.09 -0.04 2.09 0.98 1fqiA1 GLU 333 HB3 -0.45 0.11 0.10 -0.04 1.99 1.71 1fqiA1 GLU 333 HG2 -0.33 0.02 -0.03 -0.04 2.34 1.96 1fqiA1 GLU 333 HG3 -0.14 -0.03 -0.07 -0.04 2.34 2.06 1fqiA1 ASP 334 H -0.24 0.53 -0.25 -0.55 8.40 7.90 1fqiA1 ASP 334 HA -0.08 0.04 0.25 -0.75 4.63 4.09 1fqiA1 ASP 334 HB2 -0.08 0.00 0.06 -0.04 2.71 2.66 1fqiA1 ASP 334 HB3 -0.11 0.15 0.14 -0.04 2.70 2.84 1fqiA1 LEU 335 H -0.20 0.47 -0.23 -0.55 8.37 7.86 1fqiA1 LEU 335 HA -0.13 -0.05 0.29 -0.75 4.35 3.70 1fqiA1 LEU 335 HB2 -0.15 0.00 0.05 -0.04 1.64 1.49 1fqiA1 LEU 335 HB3 -0.24 0.11 0.15 -0.04 1.64 1.62 1fqiA1 LEU 335 HG -0.21 0.11 -0.19 -0.04 1.64 1.31 1fqiA1 LEU 335 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1fqiA1 LEU 335 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.62 1fqiA1 LYS 336 H -0.32 0.49 -0.23 -0.55 8.42 7.80 1fqiA1 LYS 336 HA -0.56 0.02 0.46 -0.75 4.32 3.49 1fqiA1 LYS 336 HB2 -0.48 0.15 0.21 -0.04 1.87 1.70 1fqiA1 LYS 336 HB3 -1.34 -0.04 -0.01 -0.04 1.79 0.35 1fqiA1 LYS 336 HG2 -1.05 -0.05 -0.01 -0.04 1.46 0.31 1fqiA1 LYS 336 HG3 -0.51 -0.01 0.05 -0.04 1.46 0.96 1fqiA1 LYS 336 HD2 -0.63 -0.02 -0.02 -0.04 1.69 0.98 1fqiA1 LYS 336 HD3 -0.29 -0.10 -0.01 -0.04 1.68 1.25 1fqiA1 LYS 336 HE2 -0.28 0.00 -0.07 -0.04 2.99 2.59 1fqiA1 LYS 336 HE3 -0.17 0.07 0.01 -0.04 2.99 2.85 1fqiA1 TYR 337 H -0.11 0.59 -0.04 -0.55 8.29 8.18 1fqiA1 TYR 337 HA -0.11 0.14 0.92 -0.75 4.56 4.76 1fqiA1 TYR 337 HB2 -0.11 0.02 0.21 -0.04 3.06 3.14 1fqiA1 TYR 337 HB3 -0.07 -0.06 0.13 -0.04 2.98 2.94 1fqiA1 TYR 337 HD2 -0.12 0.12 0.04 -0.04 7.15 7.14 1fqiA1 TYR 337 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.68 1fqiA1 GLY 338 H -0.08 0.37 -0.30 -0.55 8.43 7.87 1fqiA1 GLY 338 HA2 -0.01 0.07 0.74 -0.51 4.01 4.30 1fqiA1 GLY 338 HA3 -0.04 0.14 0.28 -0.51 4.01 3.89 1fqiA1 ASP 339 H -0.02 0.13 0.11 -0.55 8.40 8.06 1fqiA1 ASP 339 HA -0.01 -0.01 0.40 -0.75 4.63 4.25 1fqiA1 ASP 339 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 1fqiA1 ASP 339 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1fqiA1 GLN 340 H -0.02 0.11 0.26 -0.55 8.47 8.27 1fqiA1 GLN 340 HA -0.04 0.22 0.68 -0.75 4.36 4.46 1fqiA1 GLN 340 HB2 -0.02 0.08 0.21 -0.04 2.15 2.38 1fqiA1 GLN 340 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 1fqiA1 GLN 340 HG2 -0.02 -0.00 0.12 -0.04 2.40 2.46 1fqiA1 GLN 340 HG3 -0.02 -0.10 0.20 -0.04 2.39 2.42 1fqiA1 GLN 340 HE21 -0.16 0.44 0.21 -0.04 6.97 7.42 1fqiA1 GLN 340 HE22 -0.07 -0.11 0.13 -0.04 7.69 7.61 1fqiA1 SER 341 H -0.01 0.08 -0.22 -0.55 8.46 7.76 1fqiA1 SER 341 HA -0.01 0.18 0.62 -0.75 4.49 4.53 1fqiA1 SER 341 HB2 -0.00 0.04 0.12 -0.04 3.95 4.06 1fqiA1 SER 341 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.96 1fqiA1 LYS 342 H -0.02 0.26 -0.32 -0.55 8.42 7.79 1fqiA1 LYS 342 HA -0.01 0.20 0.83 -0.75 4.32 4.59 1fqiA1 LYS 342 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.92 1fqiA1 LYS 342 HB3 -0.01 0.03 -0.07 -0.04 1.79 1.70 1fqiA1 LYS 342 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 1fqiA1 LYS 342 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.30 1fqiA1 LYS 342 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1fqiA1 LYS 342 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1fqiA1 LYS 342 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1fqiA1 LYS 342 HE3 -0.01 -0.10 -0.05 -0.04 2.99 2.79 1fqiA1 VAL 343 H -0.02 0.27 -0.31 -0.55 8.24 7.63 1fqiA1 VAL 343 HA -0.05 0.14 0.34 -0.75 4.13 3.80 1fqiA1 VAL 343 HB -0.05 0.13 0.12 -0.04 2.12 2.28 1fqiA1 VAL 343 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 1fqiA1 VAL 343 HG23 -0.08 -0.01 -0.30 -0.04 0.95 0.53 1fqiA1 LYS 344 H -0.01 0.17 -0.17 -0.55 8.42 7.86 1fqiA1 LYS 344 HA -0.01 0.06 0.27 -0.75 4.32 3.88 1fqiA1 LYS 344 HB2 0.01 0.11 0.03 -0.04 1.87 1.99 1fqiA1 LYS 344 HB3 0.00 -0.03 0.04 -0.04 1.79 1.75 1fqiA1 LYS 344 HG2 0.01 0.02 -0.06 -0.04 1.46 1.38 1fqiA1 LYS 344 HG3 0.00 0.00 -0.47 -0.04 1.46 0.96 1fqiA1 LYS 344 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1fqiA1 LYS 344 HD3 0.01 0.07 0.00 -0.04 1.68 1.72 1fqiA1 LYS 344 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1fqiA1 LYS 344 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 1fqiA1 GLU 345 H -0.00 0.07 -0.42 -0.55 8.60 7.70 1fqiA1 GLU 345 HA 0.01 0.08 0.47 -0.75 4.29 4.10 1fqiA1 GLU 345 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1fqiA1 GLU 345 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1fqiA1 GLU 345 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 1fqiA1 GLU 345 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1fqiA1 LYS 346 H -0.01 0.69 0.02 -0.55 8.42 8.56 1fqiA1 LYS 346 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1fqiA1 LYS 346 HB2 -0.04 0.09 0.10 -0.04 1.87 1.98 1fqiA1 LYS 346 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.69 1fqiA1 LYS 346 HG2 -0.00 -0.08 0.00 -0.04 1.46 1.34 1fqiA1 LYS 346 HG3 -0.02 0.21 0.01 -0.04 1.46 1.62 1fqiA1 LYS 346 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1fqiA1 LYS 346 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 1fqiA1 LYS 346 HE2 -0.04 0.01 -0.18 -0.04 2.99 2.73 1fqiA1 LYS 346 HE3 -0.06 0.02 -0.14 -0.04 2.99 2.77 1fqiA1 ALA 347 H -0.02 0.64 -0.19 -0.55 8.40 8.29 1fqiA1 ALA 347 HA -0.01 0.00 0.37 -0.75 4.34 3.96 1fqiA1 ALA 347 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1fqiA1 GLU 348 H 0.02 0.39 -0.19 -0.55 8.60 8.28 1fqiA1 GLU 348 HA 0.09 0.03 0.46 -0.75 4.29 4.12 1fqiA1 GLU 348 HB2 0.03 0.13 0.16 -0.04 2.09 2.37 1fqiA1 GLU 348 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 1fqiA1 GLU 348 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.34 1fqiA1 GLU 348 HG3 -0.00 0.07 0.13 -0.04 2.34 2.50 1fqiA1 GLU 349 H 0.06 0.45 -0.18 -0.55 8.60 8.39 1fqiA1 GLU 349 HA 0.07 0.02 0.39 -0.75 4.29 4.02 1fqiA1 GLU 349 HB2 0.04 0.05 0.08 -0.04 2.09 2.21 1fqiA1 GLU 349 HB3 0.05 0.11 0.12 -0.04 1.99 2.24 1fqiA1 GLU 349 HG2 0.05 -0.02 -0.16 -0.04 2.34 2.16 1fqiA1 GLU 349 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 1fqiA1 ILE 350 H 0.11 0.63 -0.13 -0.55 8.25 8.31 1fqiA1 ILE 350 HA 0.31 0.01 0.39 -0.75 4.18 4.14 1fqiA1 ILE 350 HB 0.13 0.11 0.12 -0.04 1.89 2.20 1fqiA1 ILE 350 HG12 0.13 -0.06 -0.03 -0.04 1.49 1.49 1fqiA1 ILE 350 HG13 0.08 0.16 0.07 -0.04 1.21 1.48 1fqiA1 ILE 350 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.95 1fqiA1 ILE 350 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.54 1fqiA1 TYR 351 H 0.26 0.55 -0.19 -0.55 8.29 8.36 1fqiA1 TYR 351 HA 0.15 -0.03 0.36 -0.75 4.56 4.28 1fqiA1 TYR 351 HB2 0.07 0.02 0.08 -0.04 3.06 3.19 1fqiA1 TYR 351 HB3 0.06 0.16 0.19 -0.04 2.98 3.34 1fqiA1 TYR 351 HD2 0.05 0.03 -0.10 -0.04 7.15 7.09 1fqiA1 TYR 351 HE2 0.04 0.01 -0.11 -0.04 6.85 6.75 1fqiA1 LYS 352 H 0.18 0.63 -0.13 -0.55 8.42 8.55 1fqiA1 LYS 352 HA -0.10 -0.01 0.43 -0.75 4.32 3.88 1fqiA1 LYS 352 HB2 0.07 0.08 0.11 -0.04 1.87 2.09 1fqiA1 LYS 352 HB3 0.03 -0.05 0.03 -0.04 1.79 1.77 1fqiA1 LYS 352 HG2 0.16 -0.05 0.02 -0.04 1.46 1.55 1fqiA1 LYS 352 HG3 0.26 0.12 0.08 -0.04 1.46 1.88 1fqiA1 LYS 352 HD2 0.08 -0.01 -0.08 -0.04 1.69 1.64 1fqiA1 LYS 352 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 1fqiA1 LYS 352 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1fqiA1 LYS 352 HE3 0.11 0.02 -0.03 -0.04 2.99 3.04 1fqiA1 LEU 353 H 0.05 0.44 -0.31 -0.55 8.37 8.00 1fqiA1 LEU 353 HA -0.12 0.01 0.64 -0.75 4.35 4.13 1fqiA1 LEU 353 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 1fqiA1 LEU 353 HB3 -0.06 0.06 0.12 -0.04 1.64 1.72 1fqiA1 LEU 353 HG -1.05 0.01 -0.19 -0.04 1.64 0.37 1fqiA1 LEU 353 HD13 -0.20 -0.03 0.04 -0.04 0.93 0.69 1fqiA1 LEU 353 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1fqiA1 PHE 354 H 0.16 0.52 0.00 -0.55 8.34 8.47 1fqiA1 PHE 354 HA -0.03 0.21 0.68 -0.75 4.62 4.73 1fqiA1 PHE 354 HB2 0.04 0.02 -0.00 -0.04 3.15 3.17 1fqiA1 PHE 354 HB3 -0.24 -0.01 -0.06 -0.04 3.06 2.71 1fqiA1 PHE 354 HD2 0.10 0.17 0.01 -0.04 7.28 7.52 1fqiA1 PHE 354 HE2 0.09 -0.04 -0.07 -0.04 7.38 7.32 1fqiA1 PHE 354 HZ 0.08 -0.02 -0.21 -0.04 7.32 7.13 1fqiA1 LEU 355 H -0.09 0.37 0.17 -0.55 8.37 8.27 1fqiA1 LEU 355 HA -0.24 0.30 1.13 -0.75 4.35 4.78 1fqiA1 LEU 355 HB2 -0.33 0.01 0.09 -0.04 1.64 1.37 1fqiA1 LEU 355 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 1fqiA1 LEU 355 HG -0.05 -0.04 -0.13 -0.04 1.64 1.38 1fqiA1 LEU 355 HD13 0.19 -0.03 -0.07 -0.04 0.93 0.98 1fqiA1 LEU 355 HD23 -0.54 0.04 -0.21 -0.04 0.89 0.14 1fqiA1 ALA 356 H -0.42 0.39 0.10 -0.55 8.40 7.92 1fqiA1 ALA 356 HA -0.17 0.06 0.40 -0.75 4.34 3.88 1fqiA1 ALA 356 HB3 -0.22 0.01 0.02 -0.04 1.41 1.18 1fqiA1 PRO 357 HA -0.08 0.01 0.43 -0.51 4.44 4.29 1fqiA1 PRO 357 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 1fqiA1 PRO 357 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1fqiA1 PRO 357 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1fqiA1 PRO 357 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 1fqiA1 PRO 357 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 1fqiA1 PRO 357 HD3 0.10 0.14 0.20 -0.04 3.65 4.05 1fqiA1 GLY 358 H -0.33 0.11 0.16 -0.55 8.43 7.83 1fqiA1 GLY 358 HA2 -0.18 -0.01 0.31 -0.51 4.01 3.62 1fqiA1 GLY 358 HA3 -0.09 0.02 0.40 -0.51 4.01 3.83 1fqiA1 ALA 359 H 0.07 0.56 -0.37 -0.55 8.40 8.11 1fqiA1 ALA 359 HA 0.00 0.04 0.27 -0.75 4.34 3.89 1fqiA1 ALA 359 HB3 0.11 0.00 -0.36 -0.04 1.41 1.11 1fqiA1 ARG 360 H -0.04 0.13 0.21 -0.55 8.46 8.21 1fqiA1 ARG 360 HA -0.01 0.08 0.45 -0.75 4.34 4.11 1fqiA1 ARG 360 HB2 -0.04 -0.01 0.16 -0.04 1.90 1.97 1fqiA1 ARG 360 HB3 -0.08 -0.00 0.17 -0.04 1.80 1.84 1fqiA1 ARG 360 HG2 -0.06 -0.00 -0.14 -0.04 1.67 1.42 1fqiA1 ARG 360 HG3 -0.02 0.00 0.09 -0.04 1.67 1.69 1fqiA1 ARG 360 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 1fqiA1 ARG 360 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 1fqiA1 ARG 361 H -0.12 0.55 -0.08 -0.55 8.46 8.26 1fqiA1 ARG 361 HA 0.01 0.14 0.83 -0.75 4.34 4.57 1fqiA1 ARG 361 HB2 -0.74 0.10 0.01 -0.04 1.90 1.23 1fqiA1 ARG 361 HB3 -0.13 -0.09 0.12 -0.04 1.80 1.66 1fqiA1 ARG 361 HG2 -0.09 0.03 -0.12 -0.04 1.67 1.46 1fqiA1 ARG 361 HG3 -0.21 -0.07 -0.19 -0.04 1.67 1.16 1fqiA1 ARG 361 HD2 -0.14 -0.03 -0.06 -0.04 3.22 2.95 1fqiA1 ARG 361 HD3 -0.57 -0.01 -0.08 -0.04 3.22 2.53 1fqiA1 TRP 362 H 0.22 0.35 -0.53 -0.55 7.97 7.46 1fqiA1 TRP 362 HA -0.03 0.29 0.27 -0.75 4.62 4.40 1fqiA1 TRP 362 HB2 -0.05 0.12 -0.04 -0.04 3.23 3.21 1fqiA1 TRP 362 HB3 -0.03 -0.07 -0.03 -0.04 3.23 3.06 1fqiA1 TRP 362 HD1 -0.08 0.16 -0.29 -0.04 7.22 6.97 1fqiA1 TRP 362 HE1 -0.04 0.00 -0.09 -0.04 10.20 10.03 1fqiA1 TRP 362 HE3 -0.01 0.02 -0.26 -0.04 7.59 7.29 1fqiA1 TRP 362 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.29 1fqiA1 TRP 362 HZ3 -0.01 -0.01 -0.08 -0.04 7.13 6.99 1fqiA1 TRP 362 HH2 -0.01 -0.04 -0.06 -0.04 7.19 7.04 1fqiA1 ILE 363 H -0.90 0.65 0.35 -0.55 8.25 7.80 1fqiA1 ILE 363 HA -0.59 0.08 0.73 -0.75 4.18 3.65 1fqiA1 ILE 363 HB -0.34 -0.02 0.02 -0.04 1.89 1.51 1fqiA1 ILE 363 HG12 -0.42 0.14 -0.02 -0.04 1.49 1.14 1fqiA1 ILE 363 HG13 -0.61 -0.02 -0.30 -0.04 1.21 0.23 1fqiA1 ILE 363 HG23 -0.04 0.05 -0.28 -0.04 0.93 0.61 1fqiA1 ILE 363 HD13 -0.80 -0.02 -0.13 -0.04 0.88 -0.11 1fqiA1 ASN 364 H -0.67 0.12 0.13 -0.55 8.53 7.57 1fqiA1 ASN 364 HA -0.69 0.18 0.81 -0.75 4.76 4.30 1fqiA1 ASN 364 HB2 -0.30 0.00 0.03 -0.04 2.88 2.57 1fqiA1 ASN 364 HB3 -0.16 -0.02 0.08 -0.04 2.79 2.66 1fqiA1 ASN 364 HD21 0.17 -0.02 0.02 -0.04 7.03 7.17 1fqiA1 ASN 364 HD22 0.23 0.03 0.11 -0.04 7.74 8.07 1fqiA1 ILE 365 H -0.12 0.31 0.24 -0.55 8.25 8.13 1fqiA1 ILE 365 HA 0.11 0.16 0.76 -0.75 4.18 4.46 1fqiA1 ILE 365 HB -0.10 -0.08 0.10 -0.04 1.89 1.77 1fqiA1 ILE 365 HG12 -0.10 0.04 0.04 -0.04 1.49 1.42 1fqiA1 ILE 365 HG13 -0.05 0.11 -0.20 -0.04 1.21 1.03 1fqiA1 ILE 365 HG23 -0.13 0.02 -0.23 -0.04 0.93 0.55 1fqiA1 ILE 365 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.73 1fqiA1 ASP 366 H -0.41 0.11 0.12 -0.55 8.40 7.67 1fqiA1 ASP 366 HA -0.01 0.17 0.51 -0.75 4.63 4.55 1fqiA1 ASP 366 HB2 -0.03 -0.09 0.17 -0.04 2.71 2.72 1fqiA1 ASP 366 HB3 -0.01 0.11 0.12 -0.04 2.70 2.87 1fqiA1 GLY 367 H -0.01 0.12 0.17 -0.55 8.43 8.17 1fqiA1 GLY 367 HA2 0.01 0.15 0.38 -0.51 4.01 4.04 1fqiA1 GLY 367 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1fqiA1 LYS 368 H -0.02 0.03 -0.06 -0.55 8.42 7.82 1fqiA1 LYS 368 HA -0.00 0.08 0.40 -0.75 4.32 4.04 1fqiA1 LYS 368 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 1fqiA1 LYS 368 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1fqiA1 LYS 368 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 1fqiA1 LYS 368 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.42 1fqiA1 LYS 368 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1fqiA1 LYS 368 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1fqiA1 LYS 368 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1fqiA1 LYS 368 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1fqiA1 THR 369 H -0.10 0.02 -0.38 -0.55 8.28 7.26 1fqiA1 THR 369 HA -0.02 0.02 0.21 -0.75 4.39 3.84 1fqiA1 THR 369 HB -0.22 0.16 0.04 -0.04 4.32 4.27 1fqiA1 THR 369 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 1fqiA1 ASP 371 HA 0.02 -0.08 0.34 -0.75 4.63 4.16 1fqiA1 ASP 371 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 1fqiA1 ASP 371 HB3 0.01 -0.07 -0.03 -0.04 2.70 2.57 1fqiA1 ILE 372 H 0.02 0.56 -0.65 -0.55 8.25 7.63 1fqiA1 ILE 372 HA 0.03 0.01 0.46 -0.75 4.18 3.92 1fqiA1 ILE 372 HB 0.03 0.09 0.13 -0.04 1.89 2.10 1fqiA1 ILE 372 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1fqiA1 ILE 372 HG13 0.01 0.34 0.07 -0.04 1.21 1.59 1fqiA1 ILE 372 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1fqiA1 ILE 372 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.77 1fqiA1 THR 373 H 0.04 0.61 0.31 -0.55 8.28 8.68 1fqiA1 THR 373 HA 0.03 0.13 0.50 -0.75 4.39 4.30 1fqiA1 THR 373 HB 0.08 0.02 -0.01 -0.04 4.32 4.38 1fqiA1 THR 373 HG23 0.12 -0.00 -0.11 -0.04 1.22 1.19 1fqiA1 VAL 374 H 0.02 0.20 -0.20 -0.55 8.24 7.71 1fqiA1 VAL 374 HA -0.15 0.04 0.37 -0.75 4.13 3.64 1fqiA1 VAL 374 HB -0.00 0.10 0.09 -0.04 2.12 2.26 1fqiA1 VAL 374 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.75 1fqiA1 VAL 374 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 1fqiA1 LYS 375 H 0.00 0.59 -0.17 -0.55 8.42 8.29 1fqiA1 LYS 375 HA -0.01 0.01 0.40 -0.75 4.32 3.97 1fqiA1 LYS 375 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 1fqiA1 LYS 375 HB3 0.03 0.07 0.12 -0.04 1.79 1.96 1fqiA1 LYS 375 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 1fqiA1 LYS 375 HG3 0.02 -0.04 0.03 -0.04 1.46 1.44 1fqiA1 LYS 375 HD2 0.04 0.01 -0.05 -0.04 1.69 1.64 1fqiA1 LYS 375 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1fqiA1 LYS 375 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1fqiA1 LYS 375 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 1fqiA1 GLY 376 H 0.02 0.50 -0.23 -0.55 8.43 8.17 1fqiA1 GLY 376 HA2 0.11 0.01 0.41 -0.51 4.01 4.03 1fqiA1 GLY 376 HA3 0.06 0.06 0.35 -0.51 4.01 3.97 1fqiA1 LEU 377 H -0.06 0.49 -0.25 -0.55 8.37 8.00 1fqiA1 LEU 377 HA -0.06 -0.04 0.31 -0.75 4.35 3.82 1fqiA1 LEU 377 HB2 -0.20 0.12 0.10 -0.04 1.64 1.62 1fqiA1 LEU 377 HB3 -0.17 -0.06 0.06 -0.04 1.64 1.42 1fqiA1 LEU 377 HG -0.08 0.10 -0.01 -0.04 1.64 1.61 1fqiA1 LEU 377 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.43 1fqiA1 LEU 377 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.66 1fqiA1 LYS 378 H -0.07 0.37 -0.64 -0.55 8.42 7.52 1fqiA1 LYS 378 HA -0.19 0.02 0.48 -0.75 4.32 3.88 1fqiA1 LYS 378 HB2 -0.18 0.11 0.04 -0.04 1.87 1.80 1fqiA1 LYS 378 HB3 -0.30 -0.09 0.12 -0.04 1.79 1.47 1fqiA1 LYS 378 HG2 -0.11 -0.06 -0.00 -0.04 1.46 1.25 1fqiA1 LYS 378 HG3 -0.07 0.21 0.12 -0.04 1.46 1.68 1fqiA1 LYS 378 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 1fqiA1 LYS 378 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 1fqiA1 LYS 378 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1fqiA1 LYS 378 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.85 1fqiA1 HIS 379 H 0.01 0.43 -0.52 -0.55 8.41 7.78 1fqiA1 HIS 379 HA 0.02 0.07 0.55 -0.75 4.63 4.51 1fqiA1 HIS 379 HB2 0.04 -0.00 0.12 -0.04 3.26 3.38 1fqiA1 HIS 379 HB3 0.03 -0.06 0.11 -0.04 3.20 3.24 1fqiA1 HIS 379 HD2 0.01 0.00 -0.11 -0.04 6.97 6.82 1fqiA1 HIS 379 HE1 -0.00 -0.07 0.03 -0.04 7.75 7.66 1fqiA1 PRO 380 HA -0.00 0.00 0.42 -0.51 4.44 4.35 1fqiA1 PRO 380 HB2 0.01 -0.11 0.05 -0.04 2.28 2.19 1fqiA1 PRO 380 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.02 1fqiA1 PRO 380 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 1fqiA1 PRO 380 HG3 -0.03 0.10 0.12 -0.04 2.03 2.18 1fqiA1 PRO 380 HD2 0.03 0.02 0.08 -0.04 3.68 3.76 1fqiA1 PRO 380 HD3 -0.03 0.28 -0.28 -0.04 3.65 3.58 1fqiA1 HIS 381 H -0.26 0.21 0.24 -0.55 8.41 8.05 1fqiA1 HIS 381 HA 0.00 0.14 0.58 -0.75 4.63 4.59 1fqiA1 HIS 381 HB2 0.04 -0.10 0.17 -0.04 3.26 3.33 1fqiA1 HIS 381 HB3 0.03 0.23 -0.08 -0.04 3.20 3.34 1fqiA1 HIS 381 HD2 0.04 0.48 0.01 -0.04 6.97 7.46 1fqiA1 HIS 381 HE1 0.08 0.10 -0.35 -0.04 7.75 7.54 1fqiA1 ARG 382 H 0.11 0.19 0.16 -0.55 8.46 8.38 1fqiA1 ARG 382 HA -0.17 0.14 0.37 -0.75 4.34 3.92 1fqiA1 ARG 382 HB2 -0.05 0.00 0.22 -0.04 1.90 2.03 1fqiA1 ARG 382 HB3 0.05 -0.07 0.14 -0.04 1.80 1.88 1fqiA1 ARG 382 HG2 -0.74 -0.10 -0.02 -0.04 1.67 0.77 1fqiA1 ARG 382 HG3 -0.30 0.25 0.25 -0.04 1.67 1.83 1fqiA1 ARG 382 HD2 -0.10 -0.11 0.03 -0.04 3.22 3.00 1fqiA1 ARG 382 HD3 -0.39 0.17 0.11 -0.04 3.22 3.06 1fqiA1 TYR 383 H 0.45 0.08 -0.23 -0.55 8.29 8.04 1fqiA1 TYR 383 HA -0.13 0.26 0.93 -0.75 4.56 4.86 1fqiA1 TYR 383 HB2 0.21 0.03 0.04 -0.04 3.06 3.30 1fqiA1 TYR 383 HB3 0.03 -0.04 0.19 -0.04 2.98 3.12 1fqiA1 TYR 383 HD2 -0.00 -0.06 0.01 -0.04 7.15 7.05 1fqiA1 TYR 383 HE2 -0.09 0.02 -0.01 -0.04 6.85 6.73 1fqiA1 VAL 384 H -0.57 0.51 -0.27 -0.55 8.24 7.35 1fqiA1 VAL 384 HA -0.25 0.10 0.35 -0.75 4.13 3.58 1fqiA1 VAL 384 HB -0.69 -0.14 0.14 -0.04 2.12 1.38 1fqiA1 VAL 384 HG13 -0.17 0.04 -0.08 -0.04 0.97 0.73 1fqiA1 VAL 384 HG23 -0.06 0.04 -0.19 -0.04 0.95 0.69 1fqiA1 LEU 385 H -0.15 0.18 -0.31 -0.55 8.37 7.55 1fqiA1 LEU 385 HA 0.02 0.21 0.87 -0.75 4.35 4.70 1fqiA1 LEU 385 HB2 -0.14 0.08 0.01 -0.04 1.64 1.54 1fqiA1 LEU 385 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 1fqiA1 LEU 385 HG -0.06 -0.03 -0.10 -0.04 1.64 1.42 1fqiA1 LEU 385 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1fqiA1 LEU 385 HD23 0.11 0.04 -0.12 -0.04 0.89 0.88 1fqiA1 ASP 386 H -0.01 0.43 -0.30 -0.55 8.40 7.97 1fqiA1 ASP 386 HA -0.04 0.08 0.38 -0.75 4.63 4.29 1fqiA1 ASP 386 HB2 0.13 0.16 0.17 -0.04 2.71 3.13 1fqiA1 ASP 386 HB3 0.10 0.02 -0.03 -0.04 2.70 2.75 1fqiA1 ALA 387 H 0.06 0.22 -0.21 -0.55 8.40 7.92 1fqiA1 ALA 387 HA 0.08 0.09 0.40 -0.75 4.34 4.15 1fqiA1 ALA 387 HB3 0.06 0.03 0.03 -0.04 1.41 1.48 1fqiA1 ALA 388 H 0.11 0.13 -0.32 -0.55 8.40 7.77 1fqiA1 ALA 388 HA 0.18 0.04 0.50 -0.75 4.34 4.30 1fqiA1 ALA 388 HB3 0.26 0.04 0.06 -0.04 1.41 1.73 1fqiA1 GLN 389 H 0.09 0.64 -0.00 -0.55 8.47 8.65 1fqiA1 GLN 389 HA 0.19 0.04 0.36 -0.75 4.36 4.19 1fqiA1 GLN 389 HB2 -0.27 -0.00 0.05 -0.04 2.15 1.89 1fqiA1 GLN 389 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 1fqiA1 GLN 389 HG2 0.06 -0.00 -0.21 -0.04 2.40 2.20 1fqiA1 GLN 389 HG3 -0.42 -0.01 0.05 -0.04 2.39 1.97 1fqiA1 GLN 389 HE21 -0.91 -0.04 -0.11 -0.04 6.97 5.87 1fqiA1 GLN 389 HE22 -1.99 0.11 0.01 -0.04 7.69 5.78 1fqiA1 THR 390 H 0.14 0.54 -0.25 -0.55 8.28 8.16 1fqiA1 THR 390 HA 0.21 0.02 0.41 -0.75 4.39 4.29 1fqiA1 THR 390 HB 0.13 0.06 0.09 -0.04 4.32 4.56 1fqiA1 THR 390 HG23 0.12 -0.02 -0.07 -0.04 1.22 1.21 1fqiA1 HIS 391 H 0.27 0.34 -0.22 -0.55 8.41 8.25 1fqiA1 HIS 391 HA 0.10 0.00 0.44 -0.75 4.63 4.43 1fqiA1 HIS 391 HB2 0.08 -0.01 0.18 -0.04 3.26 3.48 1fqiA1 HIS 391 HB3 0.10 0.11 0.24 -0.04 3.20 3.60 1fqiA1 HIS 391 HD2 0.04 0.00 0.07 -0.04 6.97 7.04 1fqiA1 HIS 391 HE1 -0.02 0.04 0.07 -0.04 7.75 7.79 1fqiA1 ILE 392 H 0.27 0.46 -0.13 -0.55 8.25 8.30 1fqiA1 ILE 392 HA -0.04 0.01 0.44 -0.75 4.18 3.83 1fqiA1 ILE 392 HB 0.41 0.05 0.10 -0.04 1.89 2.41 1fqiA1 ILE 392 HG12 0.23 0.08 0.05 -0.04 1.49 1.81 1fqiA1 ILE 392 HG13 0.19 -0.07 -0.05 -0.04 1.21 1.24 1fqiA1 ILE 392 HG23 0.21 0.00 -0.09 -0.04 0.93 1.01 1fqiA1 ILE 392 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.76 1fqiA1 TYR 393 H 0.38 0.40 -0.27 -0.55 8.29 8.24 1fqiA1 TYR 393 HA 0.07 -0.03 0.26 -0.75 4.56 4.10 1fqiA1 TYR 393 HB2 0.37 0.03 0.12 -0.04 3.06 3.53 1fqiA1 TYR 393 HB3 0.18 0.18 0.20 -0.04 2.98 3.49 1fqiA1 TYR 393 HD2 -0.12 0.04 0.03 -0.04 7.15 7.06 1fqiA1 TYR 393 HE2 -0.16 -0.04 -0.01 -0.04 6.85 6.60 1fqiA1 LEU 395 HA -0.12 -0.15 0.23 -0.75 4.35 3.56 1fqiA1 LEU 395 HB2 -0.24 0.22 0.21 -0.04 1.64 1.79 1fqiA1 LEU 395 HB3 -0.11 -0.01 0.12 -0.04 1.64 1.61 1fqiA1 LEU 395 HG -0.09 -0.05 0.08 -0.04 1.64 1.54 1fqiA1 LEU 395 HD13 -0.15 -0.02 0.08 -0.04 0.93 0.79 1fqiA1 LEU 395 HD23 -0.27 -0.01 0.02 -0.04 0.89 0.60 1fqiA1 LYS 397 HA -1.40 -0.15 0.42 -0.75 4.32 2.44 1fqiA1 LYS 397 HB2 -1.07 0.06 0.16 -0.04 1.87 0.97 1fqiA1 LYS 397 HB3 -0.41 0.04 -0.00 -0.04 1.79 1.38 1fqiA1 LYS 397 HG2 -0.25 0.01 -0.23 -0.04 1.46 0.96 1fqiA1 LYS 397 HG3 -0.53 -0.11 0.06 -0.04 1.46 0.84 1fqiA1 LYS 397 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.59 1fqiA1 LYS 397 HD3 -0.06 0.05 -0.05 -0.04 1.68 1.58 1fqiA1 LYS 397 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1fqiA1 LYS 397 HE3 -0.04 -0.11 0.03 -0.04 2.99 2.83 1fqiA1 LYS 398 H -0.21 0.29 -0.65 -0.55 8.42 7.30 1fqiA1 LYS 398 HA -0.09 0.03 0.52 -0.75 4.32 4.02 1fqiA1 LYS 398 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.76 1fqiA1 LYS 398 HB3 -0.08 0.11 0.08 -0.04 1.79 1.86 1fqiA1 LYS 398 HG2 -0.03 0.04 -0.24 -0.04 1.46 1.18 1fqiA1 LYS 398 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.34 1fqiA1 LYS 398 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1fqiA1 LYS 398 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 1fqiA1 LYS 398 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1fqiA1 LYS 398 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1fqiA1 ASP 399 H -0.08 0.88 0.35 -0.55 8.40 9.01 1fqiA1 ASP 399 HA -0.00 0.19 1.00 -0.75 4.63 5.06 1fqiA1 ASP 399 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 1fqiA1 ASP 399 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 1fqiA1 SER 400 H 0.00 0.11 -0.04 -0.55 8.46 7.98 1fqiA1 SER 400 HA 0.22 0.25 1.10 -0.75 4.49 5.30 1fqiA1 SER 400 HB2 0.30 0.06 -0.09 -0.04 3.95 4.18 1fqiA1 SER 400 HB3 0.36 -0.03 -0.04 -0.04 3.93 4.17 1fqiA1 TYR 401 H 0.02 0.21 0.07 -0.55 8.29 8.03 1fqiA1 TYR 401 HA -0.00 0.07 0.41 -0.75 4.56 4.28 1fqiA1 TYR 401 HB2 -0.78 0.04 0.23 -0.04 3.06 2.50 1fqiA1 TYR 401 HB3 -0.32 0.20 0.25 -0.04 2.98 3.07 1fqiA1 TYR 401 HD2 -0.15 0.02 0.04 -0.04 7.15 7.01 1fqiA1 TYR 401 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.80 1fqiA1 ALA 402 H -0.05 0.23 -0.09 -0.55 8.40 7.95 1fqiA1 ALA 402 HA -0.38 0.09 0.41 -0.75 4.34 3.71 1fqiA1 ALA 402 HB3 -0.09 0.03 0.04 -0.04 1.41 1.34 1fqiA1 ARG 403 H 0.02 0.12 -0.33 -0.55 8.46 7.72 1fqiA1 ARG 403 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1fqiA1 ARG 403 HB2 0.25 0.10 0.06 -0.04 1.90 2.28 1fqiA1 ARG 403 HB3 0.28 -0.01 -0.01 -0.04 1.80 2.02 1fqiA1 ARG 403 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 1fqiA1 ARG 403 HG3 0.06 -0.06 -0.02 -0.04 1.67 1.61 1fqiA1 ARG 403 HD2 0.07 -0.04 0.04 -0.04 3.22 3.26 1fqiA1 ARG 403 HD3 0.13 0.27 0.12 -0.04 3.22 3.70 1fqiA1 TYR 404 H -0.02 0.51 -0.29 -0.55 8.29 7.94 1fqiA1 TYR 404 HA -1.49 -0.04 0.42 -0.75 4.56 2.70 1fqiA1 TYR 404 HB2 -0.21 -0.02 0.08 -0.04 3.06 2.86 1fqiA1 TYR 404 HB3 -0.09 0.22 0.21 -0.04 2.98 3.28 1fqiA1 TYR 404 HD2 -0.30 0.01 -0.03 -0.04 7.15 6.79 1fqiA1 TYR 404 HE2 0.16 0.03 -0.17 -0.04 6.85 6.83 1fqiA1 LEU 405 H -0.33 0.47 -0.09 -0.55 8.37 7.87 1fqiA1 LEU 405 HA -0.86 0.02 0.39 -0.75 4.35 3.14 1fqiA1 LEU 405 HB2 -0.39 0.09 0.12 -0.04 1.64 1.42 1fqiA1 LEU 405 HB3 -0.41 -0.03 0.05 -0.04 1.64 1.21 1fqiA1 LEU 405 HG -0.66 0.14 0.06 -0.04 1.64 1.13 1fqiA1 LEU 405 HD13 -0.59 -0.02 -0.01 -0.04 0.93 0.27 1fqiA1 LEU 405 HD23 -0.72 0.00 -0.11 -0.04 0.89 0.03 1fqiA1 LYS 406 H -0.21 0.31 -0.45 -0.55 8.42 7.52 1fqiA1 LYS 406 HA -0.06 0.09 0.64 -0.75 4.32 4.23 1fqiA1 LYS 406 HB2 -0.06 0.06 0.07 -0.04 1.87 1.91 1fqiA1 LYS 406 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.76 1fqiA1 LYS 406 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.30 1fqiA1 LYS 406 HG3 -0.11 0.14 -0.01 -0.04 1.46 1.43 1fqiA1 LYS 406 HD2 -0.04 -0.02 -0.09 -0.04 1.69 1.50 1fqiA1 LYS 406 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1fqiA1 LYS 406 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1fqiA1 LYS 406 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.81 1fqiA1 SER 407 H -0.23 0.39 -0.38 -0.55 8.46 7.69 1fqiA1 SER 407 HA 0.01 0.13 0.62 -0.75 4.49 4.50 1fqiA1 SER 407 HB2 0.14 -0.10 0.17 -0.04 3.95 4.11 1fqiA1 SER 407 HB3 -0.15 0.17 0.17 -0.04 3.93 4.08 1fqiA1 PRO 408 HA -0.00 0.10 0.42 -0.51 4.44 4.45 1fqiA1 PRO 408 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 1fqiA1 PRO 408 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1fqiA1 PRO 408 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 1fqiA1 PRO 408 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1fqiA1 PRO 408 HD2 0.10 0.07 0.23 -0.04 3.68 4.04 1fqiA1 PRO 408 HD3 0.06 0.21 0.26 -0.04 3.65 4.14 1fqiA1 ILE 409 H 0.08 0.11 -0.16 -0.55 8.25 7.73 1fqiA1 ILE 409 HA 0.08 0.06 0.39 -0.75 4.18 3.96 1fqiA1 ILE 409 HB 0.22 -0.01 0.07 -0.04 1.89 2.14 1fqiA1 ILE 409 HG12 0.12 0.02 0.01 -0.04 1.49 1.59 1fqiA1 ILE 409 HG13 0.16 -0.05 0.03 -0.04 1.21 1.31 1fqiA1 ILE 409 HG23 0.33 0.02 -0.13 -0.04 0.93 1.11 1fqiA1 ILE 409 HD13 0.27 0.00 -0.07 -0.04 0.88 1.04 1fqiA1 TYR 410 H -0.08 0.14 -0.22 -0.55 8.29 7.57 1fqiA1 TYR 410 HA -0.03 0.04 0.40 -0.75 4.56 4.23 1fqiA1 TYR 410 HB2 -1.20 -0.05 -0.00 -0.04 3.06 1.77 1fqiA1 TYR 410 HB3 -0.42 0.15 0.14 -0.04 2.98 2.81 1fqiA1 TYR 410 HD2 0.05 0.09 -0.01 -0.04 7.15 7.25 1fqiA1 TYR 410 HE2 0.12 -0.01 -0.01 -0.04 6.85 6.92 1fqiA1 LYS 411 H -0.03 0.47 -0.06 -0.55 8.42 8.25 1fqiA1 LYS 411 HA -0.24 0.01 0.33 -0.75 4.32 3.66 1fqiA1 LYS 411 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 1fqiA1 LYS 411 HB3 -0.06 -0.08 -0.06 -0.04 1.79 1.55 1fqiA1 LYS 411 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 1fqiA1 LYS 411 HG3 0.03 0.17 0.02 -0.04 1.46 1.63 1fqiA1 LYS 411 HD2 -0.02 -0.10 -0.05 -0.04 1.69 1.48 1fqiA1 LYS 411 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1fqiA1 LYS 411 HE2 -0.01 0.15 -0.62 -0.04 2.99 2.46 1fqiA1 LYS 411 HE3 -0.01 -0.12 -0.36 -0.04 2.99 2.46 1fqiA1 GLU 412 H -0.06 0.51 -0.46 -0.55 8.60 8.05 1fqiA1 GLU 412 HA -0.06 -0.04 0.35 -0.75 4.29 3.78 1fqiA1 GLU 412 HB2 -0.01 0.22 0.17 -0.04 2.09 2.44 1fqiA1 GLU 412 HB3 -0.01 -0.10 0.11 -0.04 1.99 1.95 1fqiA1 GLU 412 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 1fqiA1 GLU 412 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 1fqiA1 LEU 414 HA -0.30 -0.13 0.30 -0.75 4.35 3.46 1fqiA1 LEU 414 HB2 -0.77 0.00 0.00 -0.04 1.64 0.84 1fqiA1 LEU 414 HB3 -0.36 0.08 0.03 -0.04 1.64 1.36 1fqiA1 LEU 414 HG -0.16 0.00 -0.22 -0.04 1.64 1.22 1fqiA1 LEU 414 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.64 1fqiA1 LEU 414 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.69 1fqiA1 ALA 415 H -0.16 0.62 -0.58 -0.55 8.40 7.73 1fqiA1 ALA 415 HA -0.09 -0.03 0.44 -0.75 4.34 3.90 1fqiA1 ALA 415 HB3 -0.07 -0.03 0.10 -0.04 1.41 1.37 1fqiA1 LYS 416 H -0.08 0.57 0.23 -0.55 8.42 8.59 1fqiA1 LYS 416 HA -0.04 0.03 0.56 -0.75 4.32 4.11 1fqiA1 LYS 416 HB2 -0.04 0.10 0.05 -0.04 1.87 1.93 1fqiA1 LYS 416 HB3 -0.03 -0.10 -0.01 -0.04 1.79 1.61 1fqiA1 LYS 416 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1fqiA1 LYS 416 HG3 -0.04 0.12 0.06 -0.04 1.46 1.57 1fqiA1 LYS 416 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1fqiA1 LYS 416 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1fqiA1 LYS 416 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1fqiA1 LYS 416 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1fqiA1 ALA 417 H -0.11 0.14 -0.25 -0.55 8.40 7.64 1fqiA1 ALA 417 HA -0.07 0.02 0.41 -0.75 4.34 3.95 1fqiA1 ALA 417 HB3 -0.15 0.01 -0.16 -0.04 1.41 1.07 1fqiA1 ILE 418 H -0.05 0.14 0.18 -0.55 8.25 7.97 1fqiA1 ILE 418 HA -0.05 0.33 1.12 -0.75 4.18 4.82 1fqiA1 ILE 418 HB -0.03 -0.03 0.03 -0.04 1.89 1.82 1fqiA1 ILE 418 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 1fqiA1 ILE 418 HG13 -0.03 -0.08 -0.44 -0.04 1.21 0.62 1fqiA1 ILE 418 HG23 -0.03 0.06 -0.12 -0.04 0.93 0.80 1fqiA1 ILE 418 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1fqiA1 GLU 419 H -0.04 0.23 0.14 -0.55 8.60 8.39 1fqiA1 GLU 419 HA -0.04 0.04 0.68 -0.75 4.29 4.22 1fqiA1 GLU 419 HB2 -0.04 0.02 0.12 -0.04 2.09 2.16 1fqiA1 GLU 419 HB3 -0.03 0.03 0.23 -0.04 1.99 2.19 1fqiA1 GLU 419 HG2 -0.02 -0.03 -0.10 -0.04 2.34 2.15 1fqiA1 GLU 419 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 1fqiA1 PRO 420 HA -0.02 0.10 0.19 -0.51 4.44 4.20 1fqiA1 PRO 420 HB2 -0.02 -0.00 0.09 -0.04 2.28 2.31 1fqiA1 PRO 420 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1fqiA1 PRO 420 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1fqiA1 PRO 420 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1fqiA1 PRO 420 HD2 -0.03 0.03 0.23 -0.04 3.68 3.88 1fqiA1 PRO 420 HD3 -0.03 0.45 0.49 -0.04 3.65 4.52