============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 54.106 24.277 34.548 -99.200 -91.000 PHE 9 1.000 29.965 25.957 40.654 -99.200 -91.000 HIS 17 0.900 18.939 10.944 29.437 -99.200 -91.000 HIS 18 0.900 22.355 9.523 32.279 -99.200 -91.000 TRP 19 1.040 19.295 12.938 39.420 -99.200 -91.000 TRP6 19 1.020 18.683 14.583 41.001 -99.200 -91.000 PHE 23 1.000 34.314 18.178 37.617 -99.200 -91.000 TRP 35 1.040 34.048 12.555 41.777 -99.200 -91.000 TRP6 35 1.020 32.834 14.475 42.410 -99.200 -91.000 PHE 36 1.000 37.998 8.923 50.125 -99.200 -91.000 TYR 37 0.840 28.233 7.630 48.854 -99.200 -91.000 TYR 47 0.840 24.669 0.953 35.593 -99.200 -91.000 HIS 53 0.900 29.699 17.174 30.780 -99.200 -91.000 HIS 57 0.900 46.100 27.633 28.703 -99.200 -91.000 TYR 60 0.840 41.331 20.910 32.827 -99.200 -91.000 HIS 61 0.900 34.366 25.433 33.523 -99.200 -91.000 HIS 71 0.900 16.702 4.565 49.122 -99.200 -91.000 TYR 77 0.840 28.139 11.484 46.069 -99.200 -91.000 TYR 85 0.840 54.035 22.241 39.562 -99.200 -91.000 HIS 95 0.900 17.015 14.239 49.404 -99.200 -91.000 PHE 96 1.000 22.015 11.888 43.988 -99.200 -91.000 TRP 99 1.040 17.130 6.736 53.132 -99.200 -91.000 TRP6 99 1.020 18.333 4.711 53.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcfY1 SER 283 HA 0.09 -0.06 0.12 -0.75 4.49 3.89 1hcfY1 SER 283 HB2 -0.02 0.08 0.10 -0.04 3.95 4.07 1hcfY1 SER 283 HB3 -0.10 -0.08 0.14 -0.04 3.93 3.84 1hcfY1 HIS 284 H 0.01 0.04 0.10 -0.55 8.41 8.01 1hcfY1 HIS 284 HA 0.04 0.19 0.82 -0.75 4.63 4.93 1hcfY1 HIS 284 HB2 -0.20 -0.06 0.06 -0.04 3.26 3.03 1hcfY1 HIS 284 HB3 0.09 0.08 0.10 -0.04 3.20 3.42 1hcfY1 HIS 284 HD2 0.06 0.02 -0.56 -0.04 6.97 6.44 1hcfY1 HIS 284 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.75 1hcfY1 MET 285 H 0.14 0.61 0.33 -0.55 8.47 9.01 1hcfY1 MET 285 HA -0.11 -0.00 0.38 -0.75 4.52 4.03 1hcfY1 MET 285 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 1hcfY1 MET 285 HB3 -0.00 0.24 -0.06 -0.04 2.03 2.17 1hcfY1 MET 285 HG2 0.05 -0.09 -0.20 -0.04 2.63 2.36 1hcfY1 MET 285 HG3 0.05 0.20 -0.29 -0.04 2.56 2.47 1hcfY1 MET 285 HE3 0.02 0.01 -0.09 -0.04 2.10 2.01 1hcfY1 ALA 286 H 0.04 0.11 0.08 -0.55 8.40 8.09 1hcfY1 ALA 286 HA 0.12 -0.04 0.28 -0.75 4.34 3.95 1hcfY1 ALA 286 HB3 0.05 0.05 -0.14 -0.04 1.41 1.33 1hcfY1 PRO 287 HA 0.01 0.31 0.64 -0.51 4.44 4.88 1hcfY1 PRO 287 HB2 -0.06 -0.06 -0.17 -0.04 2.28 1.94 1hcfY1 PRO 287 HB3 -0.06 0.04 -0.11 -0.04 2.02 1.85 1hcfY1 PRO 287 HG2 -0.05 0.02 -0.09 -0.04 2.03 1.87 1hcfY1 PRO 287 HG3 -0.07 -0.04 -0.43 -0.04 2.03 1.45 1hcfY1 PRO 287 HD2 0.00 0.04 -0.20 -0.04 3.68 3.48 1hcfY1 PRO 287 HD3 -0.00 0.02 0.02 -0.04 3.65 3.64 1hcfY1 THR 288 H 0.01 0.82 0.35 -0.55 8.28 8.92 1hcfY1 THR 288 HA -0.00 0.09 0.79 -0.75 4.39 4.52 1hcfY1 THR 288 HB 0.02 0.10 -0.14 -0.04 4.32 4.25 1hcfY1 THR 288 HG23 0.04 0.01 0.07 -0.04 1.22 1.30 1hcfY1 ILE 289 H -0.01 0.16 0.05 -0.55 8.25 7.90 1hcfY1 ILE 289 HA 0.04 0.14 0.74 -0.75 4.18 4.34 1hcfY1 ILE 289 HB -0.01 0.01 0.13 -0.04 1.89 1.98 1hcfY1 ILE 289 HG12 -0.11 0.02 -0.13 -0.04 1.49 1.22 1hcfY1 ILE 289 HG13 -0.07 -0.04 -0.07 -0.04 1.21 0.98 1hcfY1 ILE 289 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.75 1hcfY1 ILE 289 HD13 -0.13 0.01 -0.15 -0.04 0.88 0.56 1hcfY1 THR 290 H 0.12 0.42 0.40 -0.55 8.28 8.67 1hcfY1 THR 290 HA 0.11 0.14 0.66 -0.75 4.39 4.54 1hcfY1 THR 290 HB 0.12 -0.03 0.15 -0.04 4.32 4.52 1hcfY1 THR 290 HG23 0.07 0.02 -0.04 -0.04 1.22 1.23 1hcfY1 PHE 291 H 0.20 0.13 -0.23 -0.55 8.34 7.89 1hcfY1 PHE 291 HA 0.09 0.06 0.45 -0.75 4.62 4.47 1hcfY1 PHE 291 HB2 0.11 0.20 -0.33 -0.04 3.15 3.09 1hcfY1 PHE 291 HB3 0.16 -0.11 -0.11 -0.04 3.06 2.96 1hcfY1 PHE 291 HD2 0.10 0.01 -0.20 -0.04 7.28 7.15 1hcfY1 PHE 291 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 1hcfY1 PHE 291 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 1hcfY1 LEU 292 H -0.40 0.26 0.04 -0.55 8.37 7.73 1hcfY1 LEU 292 HA -0.01 0.35 0.81 -0.75 4.35 4.75 1hcfY1 LEU 292 HB2 0.04 -0.04 -0.19 -0.04 1.64 1.42 1hcfY1 LEU 292 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 1hcfY1 LEU 292 HG 0.11 0.03 -0.35 -0.04 1.64 1.38 1hcfY1 LEU 292 HD13 0.35 0.03 -0.10 -0.04 0.93 1.18 1hcfY1 LEU 292 HD23 0.11 -0.01 -0.35 -0.04 0.89 0.60 1hcfY1 GLU 293 H -0.13 0.54 0.20 -0.55 8.60 8.67 1hcfY1 GLU 293 HA -0.12 0.18 1.09 -0.75 4.29 4.69 1hcfY1 GLU 293 HB2 -0.10 0.04 0.06 -0.04 2.09 2.05 1hcfY1 GLU 293 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.05 1hcfY1 GLU 293 HG2 -1.36 -0.10 -0.30 -0.04 2.34 0.54 1hcfY1 GLU 293 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.21 1hcfY1 SER 294 H 0.01 0.04 0.19 -0.55 8.46 8.15 1hcfY1 SER 294 HA 0.02 0.14 0.46 -0.75 4.49 4.36 1hcfY1 SER 294 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 1hcfY1 SER 294 HB3 0.05 0.07 0.16 -0.04 3.93 4.16 1hcfY1 PRO 295 HA 0.16 0.33 0.85 -0.51 4.44 5.28 1hcfY1 PRO 295 HB2 0.56 -0.03 -0.11 -0.04 2.28 2.66 1hcfY1 PRO 295 HB3 0.13 -0.03 -0.05 -0.04 2.02 2.02 1hcfY1 PRO 295 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1hcfY1 PRO 295 HG3 -0.55 -0.03 -0.01 -0.04 2.03 1.40 1hcfY1 PRO 295 HD2 -0.06 0.04 0.35 -0.04 3.68 3.96 1hcfY1 PRO 295 HD3 -0.07 0.15 0.18 -0.04 3.65 3.87 1hcfY1 THR 296 H 0.17 0.45 0.41 -0.55 8.28 8.76 1hcfY1 THR 296 HA 0.01 0.18 0.94 -0.75 4.39 4.76 1hcfY1 THR 296 HB -0.06 0.00 0.04 -0.04 4.32 4.26 1hcfY1 THR 296 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 1hcfY1 SER 297 H -0.54 0.17 0.15 -0.55 8.46 7.69 1hcfY1 SER 297 HA -0.83 0.10 0.96 -0.75 4.49 3.97 1hcfY1 SER 297 HB2 -3.16 -0.01 -0.00 -0.04 3.95 0.74 1hcfY1 SER 297 HB3 -0.87 -0.02 0.13 -0.04 3.93 3.14 1hcfY1 ASP 298 H -0.25 0.51 0.05 -0.55 8.40 8.16 1hcfY1 ASP 298 HA -0.13 0.15 0.76 -0.75 4.63 4.65 1hcfY1 ASP 298 HB2 -0.03 -0.02 0.24 -0.04 2.71 2.86 1hcfY1 ASP 298 HB3 -0.05 -0.04 0.18 -0.04 2.70 2.75 1hcfY1 HIS 299 H 0.02 0.08 0.17 -0.55 8.41 8.13 1hcfY1 HIS 299 HA -0.14 0.10 0.52 -0.75 4.63 4.36 1hcfY1 HIS 299 HB2 -0.14 -0.00 0.12 -0.04 3.26 3.20 1hcfY1 HIS 299 HB3 -0.19 -0.06 0.14 -0.04 3.20 3.05 1hcfY1 HIS 299 HD2 -0.67 -0.01 -0.09 -0.04 6.97 6.15 1hcfY1 HIS 299 HE1 -0.10 -0.01 0.01 -0.04 7.75 7.61 1hcfY1 HIS 300 H 0.04 0.03 0.08 -0.55 8.41 8.01 1hcfY1 HIS 300 HA -0.06 0.16 0.83 -0.75 4.63 4.81 1hcfY1 HIS 300 HB2 0.06 -0.09 -0.02 -0.04 3.26 3.17 1hcfY1 HIS 300 HB3 0.05 0.21 0.07 -0.04 3.20 3.48 1hcfY1 HIS 300 HD2 0.12 -0.03 -0.09 -0.04 6.97 6.94 1hcfY1 HIS 300 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1hcfY1 TRP 301 H 0.38 0.56 0.32 -0.55 7.97 8.68 1hcfY1 TRP 301 HA 0.05 0.12 0.81 -0.75 4.62 4.85 1hcfY1 TRP 301 HB2 -0.09 -0.01 0.10 -0.04 3.23 3.19 1hcfY1 TRP 301 HB3 0.13 0.03 -0.06 -0.04 3.23 3.28 1hcfY1 TRP 301 HD1 -0.06 -0.03 -0.01 -0.04 7.22 7.08 1hcfY1 TRP 301 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 1hcfY1 TRP 301 HE3 0.18 -0.01 -0.39 -0.04 7.59 7.32 1hcfY1 TRP 301 HZ2 0.06 0.04 0.02 -0.04 7.44 7.52 1hcfY1 TRP 301 HZ3 0.03 0.21 -0.11 -0.04 7.13 7.22 1hcfY1 TRP 301 HH2 0.05 0.02 0.04 -0.04 7.19 7.26 1hcfY1 CYS 302 H 0.26 0.61 0.33 -0.55 8.50 9.15 1hcfY1 CYS 302 HA 0.13 0.25 0.92 -0.75 4.58 5.13 1hcfY1 CYS 302 HB2 0.13 -0.01 -0.13 -0.04 2.97 2.92 1hcfY1 CYS 302 HB3 0.10 0.04 0.07 -0.04 2.97 3.14 1hcfY1 ILE 303 H 0.06 0.28 0.19 -0.55 8.25 8.23 1hcfY1 ILE 303 HA 0.10 0.26 0.75 -0.75 4.18 4.54 1hcfY1 ILE 303 HB -0.14 -0.17 0.23 -0.04 1.89 1.77 1hcfY1 ILE 303 HG12 -0.06 0.06 -0.04 -0.04 1.49 1.41 1hcfY1 ILE 303 HG13 -0.12 0.01 -0.09 -0.04 1.21 0.98 1hcfY1 ILE 303 HG23 0.21 0.05 -0.13 -0.04 0.93 1.02 1hcfY1 ILE 303 HD13 -0.64 -0.01 -0.08 -0.04 0.88 0.12 1hcfY1 PRO 304 HA 0.11 0.27 0.79 -0.51 4.44 5.10 1hcfY1 PRO 304 HB2 0.37 0.01 -0.03 -0.04 2.28 2.58 1hcfY1 PRO 304 HB3 0.17 -0.01 0.03 -0.04 2.02 2.18 1hcfY1 PRO 304 HG2 0.10 -0.18 0.14 -0.04 2.03 2.04 1hcfY1 PRO 304 HG3 0.17 0.05 0.03 -0.04 2.03 2.25 1hcfY1 PRO 304 HD2 0.11 0.37 0.08 -0.04 3.68 4.21 1hcfY1 PRO 304 HD3 0.13 0.21 0.05 -0.04 3.65 4.00 1hcfY1 PHE 305 H -0.14 0.56 0.38 -0.55 8.34 8.58 1hcfY1 PHE 305 HA 0.22 0.43 0.91 -0.75 4.62 5.44 1hcfY1 PHE 305 HB2 0.11 -0.01 0.06 -0.04 3.15 3.26 1hcfY1 PHE 305 HB3 0.29 -0.00 -0.17 -0.04 3.06 3.13 1hcfY1 PHE 305 HD2 0.35 0.06 -0.46 -0.04 7.28 7.19 1hcfY1 PHE 305 HE2 0.21 0.03 -0.31 -0.04 7.38 7.27 1hcfY1 PHE 305 HZ 0.10 0.01 -0.27 -0.04 7.32 7.12 1hcfY1 THR 306 H 0.45 0.47 0.26 -0.55 8.28 8.91 1hcfY1 THR 306 HA 0.31 0.39 1.00 -0.75 4.39 5.33 1hcfY1 THR 306 HB 0.34 -0.09 -0.03 -0.04 4.32 4.50 1hcfY1 THR 306 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.06 1hcfY1 VAL 307 H 0.25 0.60 0.32 -0.55 8.24 8.85 1hcfY1 VAL 307 HA 0.09 0.19 1.28 -0.75 4.13 4.93 1hcfY1 VAL 307 HB 0.02 0.01 0.02 -0.04 2.12 2.14 1hcfY1 VAL 307 HG13 -0.05 0.01 -0.28 -0.04 0.97 0.60 1hcfY1 VAL 307 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.61 1hcfY1 LYS 308 H 0.07 0.69 0.41 -0.55 8.42 9.04 1hcfY1 LYS 308 HA 0.12 0.45 1.14 -0.75 4.32 5.27 1hcfY1 GLY 309 H 0.13 0.53 0.27 -0.55 8.43 8.80 1hcfY1 GLY 309 HA2 0.05 0.08 0.22 -0.51 4.01 3.85 1hcfY1 GLY 309 HA3 0.02 -0.01 0.36 -0.51 4.01 3.88 1hcfY1 ASN 310 H 0.06 0.38 0.15 -0.55 8.53 8.57 1hcfY1 ASN 310 HA -0.02 0.06 0.74 -0.75 4.76 4.79 1hcfY1 ASN 310 HB2 0.00 -0.01 -0.14 -0.04 2.88 2.69 1hcfY1 ASN 310 HB3 0.04 0.06 0.14 -0.04 2.79 2.98 1hcfY1 ASN 310 HD21 0.04 -0.08 -0.13 -0.04 7.03 6.82 1hcfY1 ASN 310 HD22 0.14 0.33 -0.14 -0.04 7.74 8.03 1hcfY1 PRO 311 HA -0.09 0.09 0.33 -0.51 4.44 4.27 1hcfY1 PRO 311 HB2 -0.10 0.06 0.09 -0.04 2.28 2.29 1hcfY1 PRO 311 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 1hcfY1 PRO 311 HG2 -0.14 -0.03 -0.05 -0.04 2.03 1.77 1hcfY1 PRO 311 HG3 -0.17 0.03 0.07 -0.04 2.03 1.92 1hcfY1 PRO 311 HD2 -0.15 0.06 0.32 -0.04 3.68 3.86 1hcfY1 PRO 311 HD3 -0.26 0.08 0.23 -0.04 3.65 3.66 1hcfY1 LYS 312 H -0.05 0.06 0.11 -0.55 8.42 7.99 1hcfY1 LYS 312 HA -0.21 0.21 0.42 -0.75 4.32 3.99 1hcfY1 LYS 312 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 1hcfY1 LYS 312 HB3 -0.08 -0.07 0.14 -0.04 1.79 1.74 1hcfY1 LYS 312 HG2 -0.21 0.03 -0.25 -0.04 1.46 0.99 1hcfY1 LYS 312 HG3 -0.69 0.07 -0.08 -0.04 1.46 0.73 1hcfY1 LYS 312 HD2 0.17 0.00 -0.03 -0.04 1.69 1.80 1hcfY1 LYS 312 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 1hcfY1 LYS 312 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1hcfY1 LYS 312 HE3 -0.34 0.02 -0.07 -0.04 2.99 2.56 1hcfY1 PRO 313 HA -0.14 0.10 0.40 -0.51 4.44 4.28 1hcfY1 PRO 313 HB2 -0.23 -0.06 -0.12 -0.04 2.28 1.83 1hcfY1 PRO 313 HB3 -0.15 -0.03 -0.16 -0.04 2.02 1.64 1hcfY1 PRO 313 HG2 -0.12 -0.04 -0.19 -0.04 2.03 1.64 1hcfY1 PRO 313 HG3 -0.10 0.06 -0.12 -0.04 2.03 1.83 1hcfY1 PRO 313 HD2 -0.57 0.01 0.10 -0.04 3.68 3.18 1hcfY1 PRO 313 HD3 -0.17 0.46 0.18 -0.04 3.65 4.08 1hcfY1 ALA 314 H -0.12 0.75 0.38 -0.55 8.40 8.87 1hcfY1 ALA 314 HA -0.10 0.06 0.68 -0.75 4.34 4.22 1hcfY1 ALA 314 HB3 -0.08 -0.01 0.13 -0.04 1.41 1.41 1hcfY1 LEU 315 H -0.10 0.14 0.18 -0.55 8.37 8.04 1hcfY1 LEU 315 HA -0.24 0.42 1.11 -0.75 4.35 4.88 1hcfY1 LEU 315 HB2 -0.11 -0.04 0.06 -0.04 1.64 1.51 1hcfY1 LEU 315 HB3 -0.36 -0.03 -0.07 -0.04 1.64 1.14 1hcfY1 LEU 315 HG -0.21 0.14 -0.20 -0.04 1.64 1.32 1hcfY1 LEU 315 HD13 -0.33 -0.02 -0.16 -0.04 0.93 0.38 1hcfY1 LEU 315 HD23 -0.38 0.02 -0.25 -0.04 0.89 0.23 1hcfY1 GLN 316 H -0.28 0.47 0.40 -0.55 8.47 8.50 1hcfY1 GLN 316 HA 0.06 0.14 0.85 -0.75 4.36 4.65 1hcfY1 GLN 316 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 1hcfY1 GLN 316 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 1hcfY1 GLN 316 HG2 -0.02 0.03 -0.47 -0.04 2.40 1.89 1hcfY1 GLN 316 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 1hcfY1 GLN 316 HE21 0.04 -0.04 0.07 -0.04 6.97 7.00 1hcfY1 GLN 316 HE22 0.01 0.04 0.02 -0.04 7.69 7.73 1hcfY1 TRP 317 H 0.32 0.23 0.26 -0.55 7.97 8.23 1hcfY1 TRP 317 HA 0.12 0.47 1.26 -0.75 4.62 5.72 1hcfY1 TRP 317 HB2 0.10 -0.01 0.05 -0.04 3.23 3.33 1hcfY1 TRP 317 HB3 0.19 0.01 -0.03 -0.04 3.23 3.36 1hcfY1 TRP 317 HD1 0.03 -0.00 -0.16 -0.04 7.22 7.05 1hcfY1 TRP 317 HE1 0.02 -0.02 -0.17 -0.04 10.20 9.99 1hcfY1 TRP 317 HE3 0.26 -0.05 -0.25 -0.04 7.59 7.51 1hcfY1 TRP 317 HZ2 0.26 -0.00 -0.21 -0.04 7.44 7.44 1hcfY1 TRP 317 HZ3 0.16 0.03 -0.21 -0.04 7.13 7.07 1hcfY1 TRP 317 HH2 0.21 0.07 -0.18 -0.04 7.19 7.25 1hcfY1 PHE 318 H 0.46 0.51 0.41 -0.55 8.34 9.16 1hcfY1 PHE 318 HA 0.12 0.22 1.00 -0.75 4.62 5.20 1hcfY1 PHE 318 HB2 0.05 0.04 -0.00 -0.04 3.15 3.20 1hcfY1 PHE 318 HB3 0.04 -0.08 -0.07 -0.04 3.06 2.90 1hcfY1 PHE 318 HD2 0.02 -0.06 -0.28 -0.04 7.28 6.91 1hcfY1 PHE 318 HE2 0.00 0.07 -0.30 -0.04 7.38 7.11 1hcfY1 PHE 318 HZ 0.00 0.03 -0.13 -0.04 7.32 7.18 1hcfY1 TYR 319 H -0.12 0.79 0.19 -0.55 8.29 8.60 1hcfY1 TYR 319 HA -0.26 0.30 1.11 -0.75 4.56 4.95 1hcfY1 TYR 319 HB2 -0.28 -0.05 -0.11 -0.04 3.06 2.58 1hcfY1 TYR 319 HB3 -0.19 0.01 0.04 -0.04 2.98 2.80 1hcfY1 TYR 319 HD2 -0.84 -0.03 -0.12 -0.04 7.15 6.12 1hcfY1 TYR 319 HE2 -0.12 0.04 -0.22 -0.04 6.85 6.51 1hcfY1 ASN 320 H -0.37 0.53 0.19 -0.55 8.53 8.34 1hcfY1 ASN 320 HA -0.21 -0.03 0.38 -0.75 4.76 4.14 1hcfY1 ASN 320 HB2 -0.65 0.13 -0.08 -0.04 2.88 2.25 1hcfY1 ASN 320 HB3 -0.26 -0.01 0.19 -0.04 2.79 2.67 1hcfY1 ASN 320 HD21 -0.36 0.13 0.10 -0.04 7.03 6.86 1hcfY1 ASN 320 HD22 -0.71 0.04 -0.03 -0.04 7.74 7.00 1hcfY1 GLY 321 H 0.07 0.06 -0.16 -0.55 8.43 7.85 1hcfY1 GLY 321 HA2 0.21 -0.03 0.22 -0.51 4.01 3.90 1hcfY1 GLY 321 HA3 0.04 0.09 0.40 -0.51 4.01 4.04 1hcfY1 ALA 322 H -0.24 0.19 -0.40 -0.55 8.40 7.40 1hcfY1 ALA 322 HA -0.45 0.09 0.65 -0.75 4.34 3.88 1hcfY1 ALA 322 HB3 -0.16 0.06 -0.07 -0.04 1.41 1.20 1hcfY1 ILE 323 H -0.53 0.13 0.13 -0.55 8.25 7.44 1hcfY1 ILE 323 HA -0.68 0.13 0.62 -0.75 4.18 3.49 1hcfY1 ILE 323 HB -0.06 -0.02 0.10 -0.04 1.89 1.87 1hcfY1 ILE 323 HG12 0.01 0.08 -0.15 -0.04 1.49 1.39 1hcfY1 ILE 323 HG13 0.11 0.05 0.10 -0.04 1.21 1.43 1hcfY1 ILE 323 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1hcfY1 ILE 323 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.88 1hcfY1 LEU 324 H 0.00 0.63 0.34 -0.55 8.37 8.80 1hcfY1 LEU 324 HA -0.03 0.12 0.68 -0.75 4.35 4.37 1hcfY1 LEU 324 HB2 0.09 -0.04 -0.13 -0.04 1.64 1.52 1hcfY1 LEU 324 HB3 0.17 -0.06 0.03 -0.04 1.64 1.74 1hcfY1 LEU 324 HG -0.07 0.06 -0.12 -0.04 1.64 1.47 1hcfY1 LEU 324 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1hcfY1 LEU 324 HD23 -0.02 -0.02 -0.56 -0.04 0.89 0.25 1hcfY1 ASN 325 H -0.03 0.21 0.14 -0.55 8.53 8.30 1hcfY1 ASN 325 HA 0.01 0.04 0.68 -0.75 4.76 4.73 1hcfY1 ASN 325 HB2 -0.02 -0.02 0.19 -0.04 2.88 2.99 1hcfY1 ASN 325 HB3 -0.02 0.07 0.04 -0.04 2.79 2.84 1hcfY1 ASN 325 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 1hcfY1 ASN 325 HD22 -0.03 0.01 0.06 -0.04 7.74 7.74 1hcfY1 GLU 326 H 0.02 0.11 0.23 -0.55 8.60 8.41 1hcfY1 GLU 326 HA -0.04 0.08 0.52 -0.75 4.29 4.10 1hcfY1 GLU 326 HB2 0.01 -0.06 0.17 -0.04 2.09 2.18 1hcfY1 GLU 326 HB3 -0.01 0.19 0.37 -0.04 1.99 2.50 1hcfY1 GLU 326 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1hcfY1 GLU 326 HG3 0.07 0.10 0.10 -0.04 2.34 2.57 1hcfY1 SER 327 H -0.06 0.69 0.45 -0.55 8.46 8.99 1hcfY1 SER 327 HA -0.08 0.16 0.62 -0.75 4.49 4.44 1hcfY1 SER 327 HB2 -0.13 -0.09 0.21 -0.04 3.95 3.90 1hcfY1 SER 327 HB3 -0.05 0.19 -0.12 -0.04 3.93 3.91 1hcfY1 LYS 328 H -0.30 0.19 0.13 -0.55 8.42 7.89 1hcfY1 LYS 328 HA -0.19 0.17 0.48 -0.75 4.32 4.02 1hcfY1 LYS 328 HB2 -0.28 0.04 0.16 -0.04 1.87 1.74 1hcfY1 LYS 328 HB3 -0.23 0.01 0.10 -0.04 1.79 1.62 1hcfY1 LYS 328 HG2 -0.52 -0.03 0.06 -0.04 1.46 0.93 1hcfY1 LYS 328 HG3 -1.54 0.04 -0.16 -0.04 1.46 -0.25 1hcfY1 LYS 328 HD2 -0.20 0.00 0.02 -0.04 1.69 1.47 1hcfY1 LYS 328 HD3 -0.27 0.01 -0.01 -0.04 1.68 1.37 1hcfY1 LYS 328 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.73 1hcfY1 LYS 328 HE3 -0.18 0.01 0.04 -0.04 2.99 2.81 1hcfY1 TYR 329 H -0.19 -0.12 -0.58 -0.55 8.29 6.86 1hcfY1 TYR 329 HA -0.14 0.19 0.86 -0.75 4.56 4.72 1hcfY1 TYR 329 HB2 -0.11 -0.02 -0.02 -0.04 3.06 2.87 1hcfY1 TYR 329 HB3 -0.14 0.11 0.08 -0.04 2.98 3.00 1hcfY1 TYR 329 HD2 -0.08 0.04 -0.02 -0.04 7.15 7.04 1hcfY1 TYR 329 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 1hcfY1 ILE 330 H -0.07 -0.01 -0.08 -0.55 8.25 7.54 1hcfY1 ILE 330 HA -0.12 0.48 0.94 -0.75 4.18 4.72 1hcfY1 ILE 330 HB -0.08 -0.08 0.11 -0.04 1.89 1.80 1hcfY1 ILE 330 HG12 -0.16 0.10 -0.11 -0.04 1.49 1.27 1hcfY1 ILE 330 HG13 -0.06 -0.19 -0.55 -0.04 1.21 0.37 1hcfY1 ILE 330 HG23 -0.16 0.01 -0.17 -0.04 0.93 0.57 1hcfY1 ILE 330 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.60 1hcfY1 CYS 331 H -0.09 0.61 0.25 -0.55 8.50 8.72 1hcfY1 CYS 331 HA -0.02 0.04 0.59 -0.75 4.58 4.43 1hcfY1 CYS 331 HB2 0.01 -0.01 0.13 -0.04 2.97 3.05 1hcfY1 CYS 331 HB3 -0.04 0.26 -0.07 -0.04 2.97 3.07 1hcfY1 THR 332 H 0.09 0.17 0.19 -0.55 8.28 8.17 1hcfY1 THR 332 HA 0.22 0.27 0.99 -0.75 4.39 5.11 1hcfY1 THR 332 HB 0.20 0.00 0.12 -0.04 4.32 4.60 1hcfY1 THR 332 HG23 0.34 -0.00 -0.22 -0.04 1.22 1.30 1hcfY1 LYS 333 H 0.17 0.70 0.37 -0.55 8.42 9.10 1hcfY1 LYS 333 HA 0.02 0.19 0.91 -0.75 4.32 4.69 1hcfY1 LYS 333 HB2 -0.25 -0.08 0.10 -0.04 1.87 1.59 1hcfY1 LYS 333 HB3 -0.20 0.05 -0.08 -0.04 1.79 1.52 1hcfY1 LYS 333 HG2 0.04 -0.04 -0.51 -0.04 1.46 0.92 1hcfY1 LYS 333 HG3 0.12 -0.02 -0.13 -0.04 1.46 1.39 1hcfY1 LYS 333 HD2 0.08 -0.00 -0.05 -0.04 1.69 1.67 1hcfY1 LYS 333 HD3 0.04 0.16 -0.03 -0.04 1.68 1.81 1hcfY1 LYS 333 HE2 0.03 -0.02 -0.19 -0.04 2.99 2.77 1hcfY1 LYS 333 HE3 0.07 -0.02 -0.12 -0.04 2.99 2.88 1hcfY1 ILE 334 H 0.03 0.25 0.07 -0.55 8.25 8.05 1hcfY1 ILE 334 HA 0.06 0.08 0.72 -0.75 4.18 4.29 1hcfY1 ILE 334 HB 0.13 0.02 0.11 -0.04 1.89 2.11 1hcfY1 ILE 334 HG12 0.16 -0.05 -0.10 -0.04 1.49 1.46 1hcfY1 ILE 334 HG13 0.15 0.06 -0.06 -0.04 1.21 1.31 1hcfY1 ILE 334 HG23 0.28 -0.02 -0.22 -0.04 0.93 0.93 1hcfY1 ILE 334 HD13 0.43 0.00 -0.22 -0.04 0.88 1.05 1hcfY1 HIS 335 H -0.08 0.39 0.43 -0.55 8.41 8.61 1hcfY1 HIS 335 HA 0.06 0.14 0.74 -0.75 4.63 4.81 1hcfY1 HIS 335 HB2 0.02 0.04 0.05 -0.04 3.26 3.34 1hcfY1 HIS 335 HB3 0.02 -0.02 0.04 -0.04 3.20 3.21 1hcfY1 HIS 335 HD2 0.05 0.05 -0.12 -0.04 6.97 6.90 1hcfY1 HIS 335 HE1 0.04 -0.01 -0.10 -0.04 7.75 7.64 1hcfY1 VAL 336 H 0.15 0.56 0.24 -0.55 8.24 8.65 1hcfY1 VAL 336 HA 0.10 0.20 0.93 -0.75 4.13 4.61 1hcfY1 VAL 336 HB 0.33 -0.09 0.14 -0.04 2.12 2.46 1hcfY1 VAL 336 HG13 0.13 0.00 -0.12 -0.04 0.97 0.94 1hcfY1 VAL 336 HG23 0.06 0.01 -0.22 -0.04 0.95 0.77 1hcfY1 THR 337 H 0.03 0.26 0.03 -0.55 8.28 8.05 1hcfY1 THR 337 HA -0.30 0.26 0.99 -0.75 4.39 4.58 1hcfY1 THR 337 HB -0.29 0.07 -0.07 -0.04 4.32 3.99 1hcfY1 THR 337 HG23 0.18 -0.02 -0.22 -0.04 1.22 1.12 1hcfY1 ASN 338 H -0.16 0.44 0.09 -0.55 8.53 8.36 1hcfY1 ASN 338 HA -0.00 0.10 0.55 -0.75 4.76 4.65 1hcfY1 ASN 338 HB2 -0.02 -0.04 0.25 -0.04 2.88 3.03 1hcfY1 ASN 338 HB3 0.02 -0.01 0.16 -0.04 2.79 2.92 1hcfY1 ASN 338 HD21 0.12 0.02 -0.04 -0.04 7.03 7.08 1hcfY1 ASN 338 HD22 0.20 0.02 -0.02 -0.04 7.74 7.90 1hcfY1 HIS 339 H 0.01 -0.11 0.15 -0.55 8.41 7.91 1hcfY1 HIS 339 HA -0.06 0.30 0.93 -0.75 4.63 5.05 1hcfY1 HIS 339 HB2 -0.02 0.00 0.00 -0.04 3.26 3.21 1hcfY1 HIS 339 HB3 -0.02 -0.14 0.17 -0.04 3.20 3.17 1hcfY1 HIS 339 HD2 0.02 0.02 -0.06 -0.04 6.97 6.91 1hcfY1 HIS 339 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1hcfY1 THR 340 H 0.04 0.03 0.17 -0.55 8.28 7.97 1hcfY1 THR 340 HA 0.05 0.32 0.78 -0.75 4.39 4.79 1hcfY1 THR 340 HB 0.08 -0.07 -0.02 -0.04 4.32 4.27 1hcfY1 THR 340 HG23 -0.05 0.03 -0.20 -0.04 1.22 0.96 1hcfY1 GLU 341 H -0.16 -0.15 0.05 -0.55 8.60 7.79 1hcfY1 GLU 341 HA -0.01 0.29 0.88 -0.75 4.29 4.70 1hcfY1 GLU 341 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1hcfY1 GLU 341 HB3 -0.07 -0.14 0.16 -0.04 1.99 1.90 1hcfY1 GLU 341 HG2 -0.45 0.02 -0.23 -0.04 2.34 1.64 1hcfY1 GLU 341 HG3 -0.06 0.06 -0.10 -0.04 2.34 2.20 1hcfY1 TYR 342 H 0.14 0.70 0.30 -0.55 8.29 8.88 1hcfY1 TYR 342 HA -0.09 0.33 1.18 -0.75 4.56 5.23 1hcfY1 TYR 342 HB2 0.08 -0.05 0.13 -0.04 3.06 3.19 1hcfY1 TYR 342 HB3 0.11 -0.02 -0.02 -0.04 2.98 3.01 1hcfY1 TYR 342 HD2 0.01 0.14 -0.11 -0.04 7.15 7.14 1hcfY1 TYR 342 HE2 -0.02 0.08 -0.09 -0.04 6.85 6.78 1hcfY1 HIS 343 H 0.07 0.90 0.41 -0.55 8.41 9.25 1hcfY1 HIS 343 HA 0.01 0.32 1.13 -0.75 4.63 5.34 1hcfY1 HIS 343 HB2 0.01 -0.11 0.21 -0.04 3.26 3.33 1hcfY1 HIS 343 HB3 -0.02 0.06 0.08 -0.04 3.20 3.28 1hcfY1 HIS 343 HD2 -0.01 -0.04 -0.15 -0.04 6.97 6.72 1hcfY1 HIS 343 HE1 -0.01 0.01 -0.12 -0.04 7.75 7.58 1hcfY1 GLY 344 H -0.87 0.57 0.32 -0.55 8.43 7.91 1hcfY1 GLY 344 HA2 -0.30 -0.06 0.87 -0.51 4.01 4.02 1hcfY1 GLY 344 HA3 -0.59 0.13 0.54 -0.51 4.01 3.58 1hcfY1 CYS 345 H -0.18 0.61 0.42 -0.55 8.50 8.81 1hcfY1 CYS 345 HA 0.07 0.44 1.00 -0.75 4.58 5.33 1hcfY1 CYS 345 HB2 0.12 -0.04 -0.05 -0.04 2.97 2.96 1hcfY1 CYS 345 HB3 0.11 0.01 -0.17 -0.04 2.97 2.88 1hcfY1 LEU 346 H 0.11 0.36 0.25 -0.55 8.37 8.54 1hcfY1 LEU 346 HA -0.09 0.10 0.69 -0.75 4.35 4.30 1hcfY1 LEU 346 HB2 -1.42 -0.00 0.03 -0.04 1.64 0.20 1hcfY1 LEU 346 HB3 -0.51 -0.06 0.21 -0.04 1.64 1.23 1hcfY1 LEU 346 HG -0.46 0.04 -0.29 -0.04 1.64 0.89 1hcfY1 LEU 346 HD13 -0.77 0.03 -0.21 -0.04 0.93 -0.06 1hcfY1 LEU 346 HD23 -1.03 -0.00 -0.12 -0.04 0.89 -0.30 1hcfY1 GLN 347 H -0.02 0.93 0.27 -0.55 8.47 9.10 1hcfY1 GLN 347 HA 0.03 0.19 0.72 -0.75 4.36 4.55 1hcfY1 GLN 347 HB2 0.07 -0.05 -0.04 -0.04 2.15 2.09 1hcfY1 GLN 347 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1hcfY1 GLN 347 HG2 -0.16 -0.01 -0.35 -0.04 2.40 1.84 1hcfY1 GLN 347 HG3 0.03 0.04 -0.10 -0.04 2.39 2.32 1hcfY1 GLN 347 HE21 0.11 -0.01 -0.10 -0.04 6.97 6.92 1hcfY1 GLN 347 HE22 -0.09 0.02 -0.17 -0.04 7.69 7.41 1hcfY1 LEU 348 H 0.02 0.62 0.28 -0.55 8.37 8.75 1hcfY1 LEU 348 HA -0.16 0.38 1.12 -0.75 4.35 4.94 1hcfY1 LEU 348 HB2 -0.13 -0.09 0.06 -0.04 1.64 1.43 1hcfY1 LEU 348 HB3 -0.37 0.01 -0.08 -0.04 1.64 1.16 1hcfY1 LEU 348 HG -0.24 0.03 -0.36 -0.04 1.64 1.02 1hcfY1 LEU 348 HD13 -0.12 0.04 -0.20 -0.04 0.93 0.62 1hcfY1 LEU 348 HD23 -0.57 -0.00 -0.12 -0.04 0.89 0.15 1hcfY1 ASP 349 H -0.14 0.71 0.25 -0.55 8.40 8.68 1hcfY1 ASP 349 HA -0.01 0.05 0.88 -0.75 4.63 4.80 1hcfY1 ASP 349 HB2 -0.27 0.01 0.06 -0.04 2.71 2.47 1hcfY1 ASP 349 HB3 0.05 -0.01 0.25 -0.04 2.70 2.94 1hcfY1 ASN 350 H 0.06 0.14 0.17 -0.55 8.53 8.36 1hcfY1 ASN 350 HA -0.02 0.05 0.36 -0.75 4.76 4.40 1hcfY1 ASN 350 HB2 -0.12 0.02 -0.27 -0.04 2.88 2.47 1hcfY1 ASN 350 HB3 -0.13 -0.01 0.23 -0.04 2.79 2.83 1hcfY1 ASN 350 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 1hcfY1 ASN 350 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 1hcfY1 PRO 351 HA -0.44 0.10 0.40 -0.51 4.44 3.99 1hcfY1 PRO 351 HB2 -1.52 0.01 -0.06 -0.04 2.28 0.66 1hcfY1 PRO 351 HB3 -0.94 0.03 -0.08 -0.04 2.02 0.99 1hcfY1 PRO 351 HG2 -1.08 0.03 -0.16 -0.04 2.03 0.78 1hcfY1 PRO 351 HG3 -1.46 0.02 -0.10 -0.04 2.03 0.45 1hcfY1 PRO 351 HD2 -0.04 0.06 0.08 -0.04 3.68 3.74 1hcfY1 PRO 351 HD3 -0.20 0.09 -0.33 -0.04 3.65 3.16 1hcfY1 THR 352 H -0.41 0.17 0.12 -0.55 8.28 7.61 1hcfY1 THR 352 HA -0.19 0.24 0.53 -0.75 4.39 4.21 1hcfY1 THR 352 HB -0.01 -0.04 0.14 -0.04 4.32 4.38 1hcfY1 THR 352 HG23 -0.16 0.07 -0.29 -0.04 1.22 0.81 1hcfY1 HIS 353 H 0.10 0.26 0.07 -0.55 8.41 8.29 1hcfY1 HIS 353 HA -0.26 0.10 0.48 -0.75 4.63 4.20 1hcfY1 HIS 353 HB2 -1.26 -0.04 0.01 -0.04 3.26 1.93 1hcfY1 HIS 353 HB3 -0.40 0.21 -0.27 -0.04 3.20 2.70 1hcfY1 HIS 353 HD2 -0.29 -0.03 0.10 -0.04 6.97 6.71 1hcfY1 HIS 353 HE1 -0.32 0.03 0.01 -0.04 7.75 7.43 1hcfY1 MET 354 H -1.13 0.02 -0.44 -0.55 8.47 6.37 1hcfY1 MET 354 HA -0.64 0.07 0.30 -0.75 4.52 3.49 1hcfY1 MET 354 HB2 -0.67 -0.08 0.03 -0.04 2.15 1.39 1hcfY1 MET 354 HB3 -0.37 0.05 -0.11 -0.04 2.03 1.57 1hcfY1 MET 354 HG2 -0.27 0.01 0.00 -0.04 2.63 2.34 1hcfY1 MET 354 HG3 -0.25 0.05 0.07 -0.04 2.56 2.39 1hcfY1 MET 354 HE3 -0.25 0.01 0.01 -0.04 2.10 1.83 1hcfY1 ASN 355 H -0.22 0.62 -0.45 -0.55 8.53 7.93 1hcfY1 ASN 355 HA -0.11 0.24 0.95 -0.75 4.76 5.08 1hcfY1 ASN 355 HB2 -0.40 -0.03 -0.03 -0.04 2.88 2.39 1hcfY1 ASN 355 HB3 -0.14 -0.00 0.05 -0.04 2.79 2.66 1hcfY1 ASN 355 HD21 -0.27 0.01 -0.11 -0.04 7.03 6.61 1hcfY1 ASN 355 HD22 -0.30 0.03 -0.07 -0.04 7.74 7.37 1hcfY1 ASN 356 H 0.07 0.51 0.05 -0.55 8.53 8.61 1hcfY1 ASN 356 HA 0.16 0.07 0.44 -0.75 4.76 4.68 1hcfY1 ASN 356 HB2 0.24 0.04 0.14 -0.04 2.88 3.25 1hcfY1 ASN 356 HB3 0.21 -0.01 0.23 -0.04 2.79 3.17 1hcfY1 ASN 356 HD21 0.03 0.34 0.24 -0.04 7.03 7.60 1hcfY1 ASN 356 HD22 0.26 0.00 0.16 -0.04 7.74 8.12 1hcfY1 GLY 357 H 0.20 0.40 0.39 -0.55 8.43 8.88 1hcfY1 GLY 357 HA2 0.10 -0.06 0.36 -0.51 4.01 3.89 1hcfY1 GLY 357 HA3 0.09 0.27 0.87 -0.51 4.01 4.73 1hcfY1 ASP 358 H -0.07 0.11 0.20 -0.55 8.40 8.10 1hcfY1 ASP 358 HA 0.17 0.18 0.78 -0.75 4.63 5.00 1hcfY1 ASP 358 HB2 -0.02 -0.09 0.19 -0.04 2.71 2.75 1hcfY1 ASP 358 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 1hcfY1 TYR 359 H 0.40 0.80 0.49 -0.55 8.29 9.43 1hcfY1 TYR 359 HA 0.33 0.29 1.05 -0.75 4.56 5.48 1hcfY1 TYR 359 HB2 0.26 0.05 0.12 -0.04 3.06 3.45 1hcfY1 TYR 359 HB3 0.48 -0.06 -0.02 -0.04 2.98 3.34 1hcfY1 TYR 359 HD2 0.08 0.04 -0.09 -0.04 7.15 7.14 1hcfY1 TYR 359 HE2 0.03 0.07 -0.12 -0.04 6.85 6.79 1hcfY1 THR 360 H 0.49 0.38 0.34 -0.55 8.28 8.95 1hcfY1 THR 360 HA 0.17 0.27 1.16 -0.75 4.39 5.23 1hcfY1 THR 360 HB 0.21 -0.12 0.11 -0.04 4.32 4.48 1hcfY1 THR 360 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 1hcfY1 LEU 361 H -0.14 0.49 0.29 -0.55 8.37 8.47 1hcfY1 LEU 361 HA -1.08 0.20 0.91 -0.75 4.35 3.63 1hcfY1 LEU 361 HB2 -1.68 -0.01 -0.00 -0.04 1.64 -0.09 1hcfY1 LEU 361 HB3 -0.48 -0.00 0.13 -0.04 1.64 1.25 1hcfY1 LEU 361 HG -0.59 -0.03 -0.38 -0.04 1.64 0.61 1hcfY1 LEU 361 HD13 -1.34 0.03 -0.07 -0.04 0.93 -0.49 1hcfY1 LEU 361 HD23 -0.61 -0.01 -0.14 -0.04 0.89 0.09 1hcfY1 ILE 362 H -0.45 0.84 0.42 -0.55 8.25 8.52 1hcfY1 ILE 362 HA -0.20 0.30 1.21 -0.75 4.18 4.74 1hcfY1 ILE 362 HB -0.13 -0.06 0.13 -0.04 1.89 1.78 1hcfY1 ILE 362 HG12 -0.15 0.04 -0.15 -0.04 1.49 1.19 1hcfY1 ILE 362 HG13 -0.10 0.01 -0.38 -0.04 1.21 0.69 1hcfY1 ILE 362 HG23 -0.12 0.01 -0.19 -0.04 0.93 0.58 1hcfY1 ILE 362 HD13 -0.19 -0.02 -0.16 -0.04 0.88 0.47 1hcfY1 ALA 363 H -0.17 0.49 0.18 -0.55 8.40 8.35 1hcfY1 ALA 363 HA -0.20 0.25 0.78 -0.75 4.34 4.41 1hcfY1 ALA 363 HB3 -0.14 -0.02 -0.06 -0.04 1.41 1.15 1hcfY1 LYS 364 H -0.13 0.73 0.26 -0.55 8.42 8.72 1hcfY1 LYS 364 HA -0.08 0.15 1.00 -0.75 4.32 4.64 1hcfY1 LYS 364 HB2 -0.08 -0.03 -0.04 -0.04 1.87 1.68 1hcfY1 LYS 364 HB3 -0.08 -0.01 0.12 -0.04 1.79 1.78 1hcfY1 LYS 364 HG2 -0.06 -0.03 -0.13 -0.04 1.46 1.19 1hcfY1 LYS 364 HG3 -0.06 0.07 0.00 -0.04 1.46 1.43 1hcfY1 LYS 364 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.53 1hcfY1 LYS 364 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.49 1hcfY1 LYS 364 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1hcfY1 LYS 364 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1hcfY1 ASN 365 H -0.06 0.80 0.41 -0.55 8.53 9.13 1hcfY1 ASN 365 HA -0.10 0.09 0.68 -0.75 4.76 4.68 1hcfY1 ASN 365 HB2 -0.08 0.08 -0.15 -0.04 2.88 2.68 1hcfY1 ASN 365 HB3 -0.04 0.06 -0.07 -0.04 2.79 2.70 1hcfY1 ASN 365 HD21 0.17 0.16 -0.23 -0.04 7.03 7.09 1hcfY1 ASN 365 HD22 0.06 -0.05 -0.02 -0.04 7.74 7.68 1hcfY1 GLU 366 H -0.16 0.19 0.08 -0.55 8.60 8.16 1hcfY1 GLU 366 HA -0.18 0.04 0.36 -0.75 4.29 3.76 1hcfY1 GLU 366 HB2 -0.26 0.00 0.13 -0.04 2.09 1.93 1hcfY1 GLU 366 HB3 -0.52 0.03 0.09 -0.04 1.99 1.54 1hcfY1 GLU 366 HG2 -0.73 0.03 -0.20 -0.04 2.34 1.40 1hcfY1 GLU 366 HG3 -0.27 -0.01 0.05 -0.04 2.34 2.06 1hcfY1 TYR 367 H -0.10 0.07 -0.43 -0.55 8.29 7.28 1hcfY1 TYR 367 HA -0.00 0.19 0.80 -0.75 4.56 4.80 1hcfY1 TYR 367 HB2 -0.01 0.03 -0.27 -0.04 3.06 2.77 1hcfY1 TYR 367 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 1hcfY1 TYR 367 HD2 0.01 0.14 -0.07 -0.04 7.15 7.18 1hcfY1 TYR 367 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1hcfY1 GLY 368 H -0.00 0.79 0.02 -0.55 8.43 8.69 1hcfY1 GLY 368 HA2 0.00 0.00 0.31 -0.51 4.01 3.81 1hcfY1 GLY 368 HA3 0.03 0.13 0.79 -0.51 4.01 4.45 1hcfY1 LYS 369 H -0.02 0.23 0.26 -0.55 8.42 8.33 1hcfY1 LYS 369 HA -0.05 0.31 1.00 -0.75 4.32 4.83 1hcfY1 LYS 369 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 1hcfY1 LYS 369 HB3 -0.05 -0.06 -0.16 -0.04 1.79 1.48 1hcfY1 LYS 369 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.28 1hcfY1 LYS 369 HG3 -0.06 0.02 -0.47 -0.04 1.46 0.91 1hcfY1 LYS 369 HD2 -0.08 0.02 -0.14 -0.04 1.69 1.45 1hcfY1 LYS 369 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 1hcfY1 LYS 369 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1hcfY1 LYS 369 HE3 -0.08 -0.01 -0.16 -0.04 2.99 2.70 1hcfY1 ASP 370 H -0.08 0.52 0.34 -0.55 8.40 8.64 1hcfY1 ASP 370 HA -0.05 0.14 0.82 -0.75 4.63 4.79 1hcfY1 ASP 370 HB2 -0.03 0.36 -0.08 -0.04 2.71 2.92 1hcfY1 ASP 370 HB3 -0.06 -0.13 -0.02 -0.04 2.70 2.44 1hcfY1 GLU 371 H -0.06 0.25 0.16 -0.55 8.60 8.41 1hcfY1 GLU 371 HA -0.11 0.32 0.98 -0.75 4.29 4.72 1hcfY1 GLU 371 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 1hcfY1 GLU 371 HB3 -0.09 0.00 -0.07 -0.04 1.99 1.79 1hcfY1 GLU 371 HG2 -0.14 0.07 -0.04 -0.04 2.34 2.19 1hcfY1 GLU 371 HG3 -0.11 -0.04 -0.44 -0.04 2.34 1.71 1hcfY1 LYS 372 H -0.10 0.50 0.29 -0.55 8.42 8.56 1hcfY1 LYS 372 HA -0.02 0.15 0.93 -0.75 4.32 4.63 1hcfY1 LYS 372 HB2 -0.03 -0.04 -0.04 -0.04 1.87 1.72 1hcfY1 LYS 372 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.71 1hcfY1 LYS 372 HG2 0.01 0.11 0.04 -0.04 1.46 1.57 1hcfY1 LYS 372 HG3 0.00 0.01 0.14 -0.04 1.46 1.57 1hcfY1 LYS 372 HD2 0.02 0.14 -0.01 -0.04 1.69 1.79 1hcfY1 LYS 372 HD3 0.01 -0.09 -0.14 -0.04 1.68 1.42 1hcfY1 LYS 372 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.88 1hcfY1 LYS 372 HE3 -0.00 0.06 0.04 -0.04 2.99 3.05 1hcfY1 GLN 373 H 0.02 0.19 0.21 -0.55 8.47 8.35 1hcfY1 GLN 373 HA 0.11 0.28 1.19 -0.75 4.36 5.19 1hcfY1 GLN 373 HB2 0.04 -0.03 -0.11 -0.04 2.15 2.01 1hcfY1 GLN 373 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 1hcfY1 GLN 373 HG2 0.08 -0.05 -0.19 -0.04 2.40 2.20 1hcfY1 GLN 373 HG3 0.12 0.21 -0.02 -0.04 2.39 2.66 1hcfY1 GLN 373 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.88 1hcfY1 GLN 373 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.58 1hcfY1 ILE 374 H 0.19 0.70 0.38 -0.55 8.25 8.98 1hcfY1 ILE 374 HA 0.08 0.07 0.69 -0.75 4.18 4.27 1hcfY1 ILE 374 HB 0.15 -0.04 -0.35 -0.04 1.89 1.61 1hcfY1 ILE 374 HG12 0.03 0.14 0.01 -0.04 1.49 1.63 1hcfY1 ILE 374 HG13 0.03 -0.04 -0.46 -0.04 1.21 0.69 1hcfY1 ILE 374 HG23 0.16 0.05 -0.33 -0.04 0.93 0.77 1hcfY1 ILE 374 HD13 0.04 -0.03 0.09 -0.04 0.88 0.93 1hcfY1 SER 375 H 0.07 0.15 0.17 -0.55 8.46 8.30 1hcfY1 SER 375 HA 0.14 0.13 0.78 -0.75 4.49 4.77 1hcfY1 SER 375 HB2 0.06 -0.02 0.06 -0.04 3.95 4.00 1hcfY1 SER 375 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 1hcfY1 ALA 376 H 0.13 0.42 0.28 -0.55 8.40 8.68 1hcfY1 ALA 376 HA -0.17 0.16 1.00 -0.75 4.34 4.57 1hcfY1 ALA 376 HB3 -0.35 0.05 -0.02 -0.04 1.41 1.04 1hcfY1 HIS 377 H -0.28 0.34 0.13 -0.55 8.41 8.05 1hcfY1 HIS 377 HA -0.19 0.08 0.85 -0.75 4.63 4.62 1hcfY1 HIS 377 HB2 -0.05 0.01 -0.08 -0.04 3.26 3.10 1hcfY1 HIS 377 HB3 -0.08 0.05 0.09 -0.04 3.20 3.21 1hcfY1 HIS 377 HD2 0.03 0.06 -0.19 -0.04 6.97 6.82 1hcfY1 HIS 377 HE1 0.10 -0.05 -0.26 -0.04 7.75 7.50 1hcfY1 PHE 378 H -0.39 0.09 0.02 -0.55 8.34 7.51 1hcfY1 PHE 378 HA -0.91 0.25 0.82 -0.75 4.62 4.03 1hcfY1 PHE 378 HB2 -0.54 -0.02 -0.26 -0.04 3.15 2.28 1hcfY1 PHE 378 HB3 -1.08 0.06 -0.18 -0.04 3.06 1.82 1hcfY1 PHE 378 HD2 -1.36 0.02 -0.25 -0.04 7.28 5.65 1hcfY1 PHE 378 HE2 -0.21 0.18 -0.26 -0.04 7.38 7.05 1hcfY1 PHE 378 HZ -0.49 0.03 -0.16 -0.04 7.32 6.65 1hcfY1 MET 379 H -0.45 0.11 0.03 -0.55 8.47 7.61 1hcfY1 MET 379 HA -0.18 0.08 0.32 -0.75 4.52 3.99 1hcfY1 MET 379 HB2 -0.02 0.04 0.09 -0.04 2.15 2.21 1hcfY1 MET 379 HB3 -0.03 0.27 0.04 -0.04 2.03 2.27 1hcfY1 MET 379 HG2 -0.12 -0.15 -0.32 -0.04 2.63 2.01 1hcfY1 MET 379 HG3 -0.04 -0.05 -0.13 -0.04 2.56 2.30 1hcfY1 MET 379 HE3 -0.01 0.04 -0.07 -0.04 2.10 2.02 1hcfY1 GLY 380 H 0.10 0.14 0.09 -0.55 8.43 8.22 1hcfY1 GLY 380 HA2 0.35 0.05 0.51 -0.51 4.01 4.42 1hcfY1 GLY 380 HA3 0.23 0.08 0.33 -0.51 4.01 4.13 1hcfY1 TRP 381 H 0.59 0.08 0.15 -0.55 7.97 8.25 1hcfY1 TRP 381 HA -0.48 0.06 0.48 -0.75 4.62 3.93 1hcfY1 TRP 381 HB2 -0.02 -0.03 0.04 -0.04 3.23 3.19 1hcfY1 TRP 381 HB3 -0.09 0.09 0.05 -0.04 3.23 3.24 1hcfY1 TRP 381 HD1 0.10 -0.09 0.12 -0.04 7.22 7.31 1hcfY1 TRP 381 HE1 0.12 0.03 0.01 -0.04 10.20 10.33 1hcfY1 TRP 381 HE3 0.09 0.03 0.01 -0.04 7.59 7.68 1hcfY1 TRP 381 HZ2 0.08 0.05 -0.04 -0.04 7.44 7.50 1hcfY1 TRP 381 HZ3 0.11 0.00 -0.01 -0.04 7.13 7.19 1hcfY1 TRP 381 HH2 0.06 0.02 -0.02 -0.04 7.19 7.21 1hcfY1 PRO 382 HA -0.02 0.01 0.40 -0.51 4.44 4.31 1hcfY1 PRO 382 HB2 0.02 0.01 0.14 -0.04 2.28 2.40 1hcfY1 PRO 382 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1hcfY1 PRO 382 HG2 -0.10 0.04 0.10 -0.04 2.03 2.02 1hcfY1 PRO 382 HG3 -0.17 0.06 0.11 -0.04 2.03 1.98 1hcfY1 PRO 382 HD2 -0.08 0.09 0.19 -0.04 3.68 3.84 1hcfY1 PRO 382 HD3 -0.94 0.09 0.25 -0.04 3.65 3.00 1hcfY1 GLY 383 H 0.03 0.17 0.11 -0.55 8.43 8.19 1hcfY1 GLY 383 HA2 0.02 0.02 0.15 -0.51 4.01 3.69 1hcfY1 GLY 383 HA3 0.04 0.23 0.67 -0.51 4.01 4.43