============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 5 1.000 -22.671 14.996 -14.579 -99.200 -91.000 HIS 13 0.900 -3.187 8.289 -7.012 -99.200 -91.000 HIS 16 0.900 2.788 -3.550 -5.029 -99.200 -91.000 TYR 22 0.840 4.199 -15.862 7.297 -99.200 -91.000 TYR 30 0.840 -6.679 0.319 9.785 -99.200 -91.000 PHE 32 1.000 4.748 0.048 8.032 -99.200 -91.000 PHE 33 1.000 1.608 1.637 4.450 -99.200 -91.000 HIS 42 0.900 -6.298 -7.645 -1.005 -99.200 -91.000 PHE 59 1.000 -1.236 4.924 1.294 -99.200 -91.000 HIS 62 0.900 2.904 9.776 -6.061 -99.200 -91.000 HIS 78 0.900 10.580 -9.341 17.306 -99.200 -91.000 TYR 80 0.840 14.607 -5.881 6.518 -99.200 -91.000 PHE 84 1.000 10.135 -1.718 -4.051 -99.200 -91.000 TYR 96 0.840 -16.003 9.970 -10.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg1A17 GLY 277 H -0.00 0.06 0.07 -0.55 8.43 8.01 2kg1A17 GLY 277 HA2 -0.01 -0.12 0.26 -0.51 4.01 3.63 2kg1A17 GLY 277 HA3 -0.01 -0.00 0.19 -0.51 4.01 3.68 2kg1A17 ASP 278 H -0.03 0.03 0.16 -0.55 8.40 8.01 2kg1A17 ASP 278 HA -0.03 0.19 0.73 -0.75 4.63 4.76 2kg1A17 ASP 278 HB2 -0.02 -0.03 0.00 -0.04 2.71 2.62 2kg1A17 ASP 278 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 2kg1A17 SER 279 H -0.07 0.09 0.20 -0.55 8.46 8.13 2kg1A17 SER 279 HA -0.15 0.17 0.65 -0.75 4.49 4.40 2kg1A17 SER 279 HB2 -0.35 0.03 0.12 -0.04 3.95 3.71 2kg1A17 SER 279 HB3 -0.12 0.10 -0.12 -0.04 3.93 3.75 2kg1A17 GLU 280 H -0.41 0.33 0.23 -0.55 8.60 8.20 2kg1A17 GLU 280 HA -0.19 0.09 0.60 -0.75 4.29 4.04 2kg1A17 GLU 280 HB2 -0.08 0.09 -0.22 -0.04 2.09 1.84 2kg1A17 GLU 280 HB3 -0.11 -0.01 -0.07 -0.04 1.99 1.75 2kg1A17 GLU 280 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 2kg1A17 GLU 280 HG3 0.03 -0.01 0.17 -0.04 2.34 2.49 2kg1A17 PHE 281 H 0.06 0.24 0.22 -0.55 8.34 8.30 2kg1A17 PHE 281 HA -0.06 0.17 0.85 -0.75 4.62 4.82 2kg1A17 PHE 281 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 2kg1A17 PHE 281 HB3 -0.07 0.05 0.09 -0.04 3.06 3.09 2kg1A17 PHE 281 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.23 2kg1A17 PHE 281 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 2kg1A17 PHE 281 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 2kg1A17 THR 282 H -0.02 0.26 0.22 -0.55 8.28 8.19 2kg1A17 THR 282 HA -1.50 0.11 0.70 -0.75 4.39 2.95 2kg1A17 THR 282 HB -0.29 -0.02 0.15 -0.04 4.32 4.12 2kg1A17 THR 282 HG23 -0.05 0.00 -0.22 -0.04 1.22 0.92 2kg1A17 VAL 283 H -0.54 0.24 0.23 -0.55 8.24 7.61 2kg1A17 VAL 283 HA -0.11 0.19 0.80 -0.75 4.13 4.25 2kg1A17 VAL 283 HB 0.09 0.01 -0.03 -0.04 2.12 2.15 2kg1A17 VAL 283 HG13 0.02 -0.02 0.04 -0.04 0.97 0.96 2kg1A17 VAL 283 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.63 2kg1A17 GLN 284 H -0.02 0.18 0.13 -0.55 8.47 8.21 2kg1A17 GLN 284 HA 0.00 0.10 0.34 -0.75 4.36 4.05 2kg1A17 GLN 284 HB2 0.00 0.04 0.19 -0.04 2.15 2.34 2kg1A17 GLN 284 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2kg1A17 GLN 284 HG2 0.00 -0.07 0.07 -0.04 2.40 2.35 2kg1A17 GLN 284 HG3 0.01 0.03 -0.17 -0.04 2.39 2.22 2kg1A17 GLN 284 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2kg1A17 GLN 284 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2kg1A17 SER 285 H 0.06 0.12 -0.83 -0.55 8.46 7.26 2kg1A17 SER 285 HA 0.05 0.15 0.84 -0.75 4.49 4.77 2kg1A17 SER 285 HB2 0.06 0.04 -0.06 -0.04 3.95 3.96 2kg1A17 SER 285 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 2kg1A17 THR 286 H 0.07 0.31 0.27 -0.55 8.28 8.38 2kg1A17 THR 286 HA 0.10 0.06 0.67 -0.75 4.39 4.47 2kg1A17 THR 286 HB 0.14 0.12 -0.04 -0.04 4.32 4.50 2kg1A17 THR 286 HG23 0.20 -0.01 -0.03 -0.04 1.22 1.34 2kg1A17 THR 287 H 0.07 0.21 0.16 -0.55 8.28 8.17 2kg1A17 THR 287 HA 0.10 0.20 0.80 -0.75 4.39 4.74 2kg1A17 THR 287 HB 0.01 0.04 0.06 -0.04 4.32 4.39 2kg1A17 THR 287 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2kg1A17 GLY 288 H 0.15 0.03 0.17 -0.55 8.43 8.24 2kg1A17 GLY 288 HA2 -0.01 0.27 0.64 -0.51 4.01 4.40 2kg1A17 GLY 288 HA3 -0.03 -0.36 0.54 -0.51 4.01 3.64 2kg1A17 HIS 289 H 0.28 0.17 -0.28 -0.55 8.41 8.04 2kg1A17 HIS 289 HA 0.04 0.14 0.74 -0.75 4.63 4.80 2kg1A17 HIS 289 HB2 0.11 0.19 -0.13 -0.04 3.26 3.39 2kg1A17 HIS 289 HB3 0.11 0.01 -0.15 -0.04 3.20 3.12 2kg1A17 HIS 289 HD2 0.05 -0.17 0.01 -0.04 6.97 6.82 2kg1A17 HIS 289 HE1 0.04 0.05 0.18 -0.04 7.75 7.98 2kg1A17 CYS 290 H 0.08 0.29 0.14 -0.55 8.50 8.47 2kg1A17 CYS 290 HA 0.05 0.13 0.86 -0.75 4.58 4.87 2kg1A17 CYS 290 HB2 -0.08 0.08 0.20 -0.04 2.97 3.12 2kg1A17 CYS 290 HB3 -0.04 -0.01 -0.17 -0.04 2.97 2.71 2kg1A17 VAL 291 H -0.06 0.63 0.31 -0.55 8.24 8.57 2kg1A17 VAL 291 HA -0.10 0.06 0.68 -0.75 4.13 4.02 2kg1A17 VAL 291 HB 0.10 -0.00 -0.19 -0.04 2.12 1.99 2kg1A17 VAL 291 HG13 0.15 0.07 -0.28 -0.04 0.97 0.87 2kg1A17 VAL 291 HG23 0.07 -0.05 -0.40 -0.04 0.95 0.53 2kg1A17 HIS 292 H 0.09 0.65 0.28 -0.55 8.41 8.89 2kg1A17 HIS 292 HA 0.11 0.16 1.08 -0.75 4.63 5.22 2kg1A17 HIS 292 HB2 0.15 -0.01 0.15 -0.04 3.26 3.52 2kg1A17 HIS 292 HB3 0.09 0.04 0.19 -0.04 3.20 3.48 2kg1A17 HIS 292 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 2kg1A17 HIS 292 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 2kg1A17 MET 293 H 0.23 0.73 0.44 -0.55 8.47 9.32 2kg1A17 MET 293 HA 0.22 0.23 0.92 -0.75 4.52 5.14 2kg1A17 MET 293 HB2 0.45 0.06 -0.27 -0.04 2.15 2.35 2kg1A17 MET 293 HB3 0.22 -0.12 -0.20 -0.04 2.03 1.88 2kg1A17 MET 293 HG2 -0.04 -0.10 -0.14 -0.04 2.63 2.31 2kg1A17 MET 293 HG3 0.02 0.22 0.08 -0.04 2.56 2.84 2kg1A17 MET 293 HE3 -0.81 -0.00 -0.12 -0.04 2.10 1.12 2kg1A17 ARG 294 H 0.01 0.73 0.41 -0.55 8.46 9.06 2kg1A17 ARG 294 HA -0.06 0.02 0.67 -0.75 4.34 4.22 2kg1A17 ARG 294 HB2 -0.06 0.05 0.22 -0.04 1.90 2.07 2kg1A17 ARG 294 HB3 -0.00 0.08 0.09 -0.04 1.80 1.92 2kg1A17 ARG 294 HG2 0.06 -0.06 -0.18 -0.04 1.67 1.45 2kg1A17 ARG 294 HG3 -0.05 0.03 -0.12 -0.04 1.67 1.49 2kg1A17 ARG 294 HD2 0.05 0.01 -0.07 -0.04 3.22 3.17 2kg1A17 ARG 294 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 2kg1A17 GLY 295 H -0.15 0.38 0.23 -0.55 8.43 8.35 2kg1A17 GLY 295 HA2 -0.16 0.07 0.34 -0.51 4.01 3.76 2kg1A17 GLY 295 HA3 -0.20 0.13 0.75 -0.51 4.01 4.19 2kg1A17 LEU 296 H -0.18 0.00 -0.25 -0.55 8.37 7.40 2kg1A17 LEU 296 HA -0.15 0.12 0.43 -0.75 4.35 4.00 2kg1A17 LEU 296 HB2 -0.25 0.02 -0.16 -0.04 1.64 1.20 2kg1A17 LEU 296 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.37 2kg1A17 LEU 296 HG -0.17 0.00 -0.22 -0.04 1.64 1.21 2kg1A17 LEU 296 HD13 -0.07 -0.04 -0.54 -0.04 0.93 0.24 2kg1A17 LEU 296 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.57 2kg1A17 PRO 297 HA -0.08 0.06 0.10 -0.51 4.44 4.00 2kg1A17 PRO 297 HB2 -0.25 0.22 -0.21 -0.04 2.28 2.00 2kg1A17 PRO 297 HB3 -0.08 -0.02 -0.04 -0.04 2.02 1.84 2kg1A17 PRO 297 HG2 -0.11 0.03 -0.35 -0.04 2.03 1.56 2kg1A17 PRO 297 HG3 -0.08 -0.02 -0.14 -0.04 2.03 1.76 2kg1A17 PRO 297 HD2 -0.24 0.29 -0.12 -0.04 3.68 3.56 2kg1A17 PRO 297 HD3 -0.14 -0.04 -0.01 -0.04 3.65 3.42 2kg1A17 TYR 298 H 0.04 0.11 0.14 -0.55 8.29 8.03 2kg1A17 TYR 298 HA -0.01 0.03 0.36 -0.75 4.56 4.18 2kg1A17 TYR 298 HB2 -0.01 0.06 0.14 -0.04 3.06 3.21 2kg1A17 TYR 298 HB3 -0.01 -0.06 0.07 -0.04 2.98 2.94 2kg1A17 TYR 298 HD2 -0.01 -0.07 -0.03 -0.04 7.15 7.00 2kg1A17 TYR 298 HE2 -0.01 0.08 -0.17 -0.04 6.85 6.71 2kg1A17 LYS 299 H 0.07 0.16 0.05 -0.55 8.42 8.14 2kg1A17 LYS 299 HA 0.04 0.16 0.75 -0.75 4.32 4.51 2kg1A17 LYS 299 HB2 0.05 0.04 -0.04 -0.04 1.87 1.88 2kg1A17 LYS 299 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 2kg1A17 LYS 299 HG2 0.04 0.08 -0.07 -0.04 1.46 1.47 2kg1A17 LYS 299 HG3 0.11 -0.06 -0.51 -0.04 1.46 0.96 2kg1A17 LYS 299 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 2kg1A17 LYS 299 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2kg1A17 LYS 299 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2kg1A17 LYS 299 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2kg1A17 ALA 300 H 0.01 0.03 0.15 -0.55 8.40 8.05 2kg1A17 ALA 300 HA -0.01 0.16 0.55 -0.75 4.34 4.28 2kg1A17 ALA 300 HB3 -0.03 0.05 -0.10 -0.04 1.41 1.28 2kg1A17 THR 301 H -0.02 0.23 0.10 -0.55 8.28 8.03 2kg1A17 THR 301 HA -0.01 0.22 0.79 -0.75 4.39 4.64 2kg1A17 THR 301 HB 0.02 -0.11 0.11 -0.04 4.32 4.29 2kg1A17 THR 301 HG23 0.00 0.04 -0.22 -0.04 1.22 1.01 2kg1A17 GLU 302 H 0.02 0.26 0.12 -0.55 8.60 8.45 2kg1A17 GLU 302 HA 0.10 0.07 0.42 -0.75 4.29 4.12 2kg1A17 GLU 302 HB2 0.12 0.04 0.08 -0.04 2.09 2.29 2kg1A17 GLU 302 HB3 0.05 0.03 0.12 -0.04 1.99 2.14 2kg1A17 GLU 302 HG2 0.09 -0.12 -0.03 -0.04 2.34 2.24 2kg1A17 GLU 302 HG3 0.22 0.07 -0.32 -0.04 2.34 2.26 2kg1A17 ASN 303 H 0.05 0.05 -0.47 -0.55 8.53 7.61 2kg1A17 ASN 303 HA 0.10 0.11 0.29 -0.75 4.76 4.50 2kg1A17 ASN 303 HB2 0.01 0.08 0.08 -0.04 2.88 3.01 2kg1A17 ASN 303 HB3 0.04 -0.03 0.04 -0.04 2.79 2.79 2kg1A17 ASN 303 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 2kg1A17 ASN 303 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 2kg1A17 ASP 304 H -0.06 0.33 -0.46 -0.55 8.40 7.66 2kg1A17 ASP 304 HA -0.20 0.22 0.81 -0.75 4.63 4.70 2kg1A17 ASP 304 HB2 -0.07 -0.04 -0.14 -0.04 2.71 2.43 2kg1A17 ASP 304 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.56 2kg1A17 ILE 305 H -0.02 0.11 0.01 -0.55 8.25 7.81 2kg1A17 ILE 305 HA -0.00 0.13 0.51 -0.75 4.18 4.06 2kg1A17 ILE 305 HB 0.15 0.03 0.23 -0.04 1.89 2.26 2kg1A17 ILE 305 HG12 -0.06 0.05 -0.12 -0.04 1.49 1.33 2kg1A17 ILE 305 HG13 -0.01 0.05 -0.26 -0.04 1.21 0.94 2kg1A17 ILE 305 HG23 0.28 0.03 -0.21 -0.04 0.93 0.99 2kg1A17 ILE 305 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 2kg1A17 TYR 306 H 0.15 0.38 -0.01 -0.55 8.29 8.26 2kg1A17 TYR 306 HA 0.28 0.15 0.48 -0.75 4.56 4.71 2kg1A17 TYR 306 HB2 0.08 0.04 0.10 -0.04 3.06 3.24 2kg1A17 TYR 306 HB3 0.08 0.12 0.13 -0.04 2.98 3.26 2kg1A17 TYR 306 HD2 0.05 0.04 -0.01 -0.04 7.15 7.20 2kg1A17 TYR 306 HE2 0.03 -0.07 -0.11 -0.04 6.85 6.66 2kg1A17 ASN 307 H -0.13 0.01 -1.02 -0.55 8.53 6.84 2kg1A17 ASN 307 HA -0.01 0.18 0.73 -0.75 4.76 4.91 2kg1A17 ASN 307 HB2 -0.10 0.13 0.08 -0.04 2.88 2.94 2kg1A17 ASN 307 HB3 -0.06 0.01 0.06 -0.04 2.79 2.76 2kg1A17 ASN 307 HD21 -0.13 -0.06 0.12 -0.04 7.03 6.92 2kg1A17 ASN 307 HD22 -0.20 0.03 0.10 -0.04 7.74 7.63 2kg1A17 PHE 308 H 0.11 0.23 -0.16 -0.55 8.34 7.97 2kg1A17 PHE 308 HA -0.12 0.11 0.63 -0.75 4.62 4.48 2kg1A17 PHE 308 HB2 -0.16 -0.03 0.13 -0.04 3.15 3.04 2kg1A17 PHE 308 HB3 -0.27 0.09 0.21 -0.04 3.06 3.06 2kg1A17 PHE 308 HD2 -0.75 0.02 -0.06 -0.04 7.28 6.45 2kg1A17 PHE 308 HE2 -0.31 0.07 -0.17 -0.04 7.38 6.92 2kg1A17 PHE 308 HZ -0.13 0.04 -0.27 -0.04 7.32 6.92 2kg1A17 PHE 309 H 0.19 -0.00 -0.66 -0.55 8.34 7.31 2kg1A17 PHE 309 HA -0.02 0.25 0.77 -0.75 4.62 4.86 2kg1A17 PHE 309 HB2 0.22 -0.05 -0.01 -0.04 3.15 3.27 2kg1A17 PHE 309 HB3 0.38 -0.04 0.09 -0.04 3.06 3.45 2kg1A17 PHE 309 HD2 0.15 0.03 -0.08 -0.04 7.28 7.33 2kg1A17 PHE 309 HE2 0.17 -0.01 -0.17 -0.04 7.38 7.33 2kg1A17 PHE 309 HZ 0.32 -0.04 -0.17 -0.04 7.32 7.39 2kg1A17 SER 310 H 0.09 0.13 -0.48 -0.55 8.46 7.64 2kg1A17 SER 310 HA 0.13 0.14 0.40 -0.75 4.49 4.40 2kg1A17 SER 310 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 2kg1A17 SER 310 HB3 0.04 -0.07 0.07 -0.04 3.93 3.93 2kg1A17 PRO 311 HA 0.05 0.06 0.28 -0.51 4.44 4.31 2kg1A17 PRO 311 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 2kg1A17 PRO 311 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 2kg1A17 PRO 311 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.95 2kg1A17 PRO 311 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 2kg1A17 PRO 311 HD2 0.01 0.20 0.25 -0.04 3.68 4.11 2kg1A17 PRO 311 HD3 0.00 0.08 0.20 -0.04 3.65 3.89 2kg1A17 LEU 312 H 0.12 0.30 -0.05 -0.55 8.37 8.20 2kg1A17 LEU 312 HA 0.08 -0.09 0.38 -0.75 4.35 3.96 2kg1A17 LEU 312 HB2 0.25 0.22 0.10 -0.04 1.64 2.18 2kg1A17 LEU 312 HB3 0.15 -0.01 0.04 -0.04 1.64 1.78 2kg1A17 LEU 312 HG 0.24 -0.10 0.00 -0.04 1.64 1.74 2kg1A17 LEU 312 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.86 2kg1A17 LEU 312 HD23 0.09 0.03 -0.14 -0.04 0.89 0.83 2kg1A17 ASN 313 H 0.06 -0.00 0.20 -0.55 8.53 8.24 2kg1A17 ASN 313 HA 0.09 0.12 0.49 -0.75 4.76 4.70 2kg1A17 ASN 313 HB2 0.03 -0.08 0.04 -0.04 2.88 2.83 2kg1A17 ASN 313 HB3 0.03 0.04 0.08 -0.04 2.79 2.90 2kg1A17 ASN 313 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 2kg1A17 ASN 313 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 2kg1A17 PRO 314 HA -0.12 0.06 0.39 -0.51 4.44 4.25 2kg1A17 PRO 314 HB2 -0.39 -0.01 0.03 -0.04 2.28 1.88 2kg1A17 PRO 314 HB3 -0.41 0.06 0.09 -0.04 2.02 1.72 2kg1A17 PRO 314 HG2 -0.04 0.01 0.15 -0.04 2.03 2.10 2kg1A17 PRO 314 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 2kg1A17 PRO 314 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 2kg1A17 PRO 314 HD3 0.11 0.19 0.22 -0.04 3.65 4.13 2kg1A17 VAL 315 H -0.13 0.16 0.30 -0.55 8.24 8.01 2kg1A17 VAL 315 HA -0.10 0.11 0.55 -0.75 4.13 3.94 2kg1A17 VAL 315 HB -0.06 -0.06 0.11 -0.04 2.12 2.07 2kg1A17 VAL 315 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 2kg1A17 VAL 315 HG23 -0.08 0.05 -0.13 -0.04 0.95 0.74 2kg1A17 ARG 316 H -0.20 0.14 0.19 -0.55 8.46 8.04 2kg1A17 ARG 316 HA -0.12 0.12 0.84 -0.75 4.34 4.42 2kg1A17 ARG 316 HB2 -0.28 -0.36 0.17 -0.04 1.90 1.38 2kg1A17 ARG 316 HB3 -0.33 0.21 -0.25 -0.04 1.80 1.39 2kg1A17 ARG 316 HG2 -0.14 -0.18 0.14 -0.04 1.67 1.44 2kg1A17 ARG 316 HG3 -0.07 -0.03 -0.12 -0.04 1.67 1.41 2kg1A17 ARG 316 HD2 -1.03 -0.05 -0.05 -0.04 3.22 2.05 2kg1A17 ARG 316 HD3 -0.82 0.11 0.04 -0.04 3.22 2.50 2kg1A17 VAL 317 H -0.03 0.23 0.15 -0.55 8.24 8.04 2kg1A17 VAL 317 HA 0.09 0.04 0.31 -0.75 4.13 3.82 2kg1A17 VAL 317 HB 0.07 -0.06 0.00 -0.04 2.12 2.09 2kg1A17 VAL 317 HG13 0.27 0.05 0.20 -0.04 0.97 1.45 2kg1A17 VAL 317 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.71 2kg1A17 HIS 318 H 0.13 0.37 0.33 -0.55 8.41 8.70 2kg1A17 HIS 318 HA 0.02 0.06 0.46 -0.75 4.63 4.42 2kg1A17 HIS 318 HB2 -0.00 0.09 -0.09 -0.04 3.26 3.22 2kg1A17 HIS 318 HB3 0.02 0.04 -0.01 -0.04 3.20 3.21 2kg1A17 HIS 318 HD2 0.02 -0.09 -0.38 -0.04 6.97 6.48 2kg1A17 HIS 318 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2kg1A17 ILE 319 H -0.50 0.27 0.20 -0.55 8.25 7.68 2kg1A17 ILE 319 HA 0.05 0.16 1.08 -0.75 4.18 4.73 2kg1A17 ILE 319 HB -0.08 -0.03 0.11 -0.04 1.89 1.85 2kg1A17 ILE 319 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 2kg1A17 ILE 319 HG13 0.02 0.16 -0.08 -0.04 1.21 1.26 2kg1A17 ILE 319 HG23 -0.03 0.04 -0.07 -0.04 0.93 0.83 2kg1A17 ILE 319 HD13 -0.01 -0.07 -0.18 -0.04 0.88 0.58 2kg1A17 GLU 320 H 0.06 0.72 0.34 -0.55 8.60 9.17 2kg1A17 GLU 320 HA 0.04 0.08 0.77 -0.75 4.29 4.43 2kg1A17 GLU 320 HB2 0.30 0.06 -0.38 -0.04 2.09 2.03 2kg1A17 GLU 320 HB3 0.14 0.02 -0.16 -0.04 1.99 1.95 2kg1A17 GLU 320 HG2 0.10 0.04 -0.12 -0.04 2.34 2.32 2kg1A17 GLU 320 HG3 0.06 0.06 -0.21 -0.04 2.34 2.20 2kg1A17 ILE 321 H 0.04 0.06 0.15 -0.55 8.25 7.95 2kg1A17 ILE 321 HA 0.01 0.11 0.40 -0.75 4.18 3.95 2kg1A17 ILE 321 HB 0.03 0.06 0.05 -0.04 1.89 1.99 2kg1A17 ILE 321 HG12 0.00 0.08 0.32 -0.04 1.49 1.86 2kg1A17 ILE 321 HG13 0.01 -0.32 0.06 -0.04 1.21 0.91 2kg1A17 ILE 321 HG23 0.02 0.06 -0.10 -0.04 0.93 0.87 2kg1A17 ILE 321 HD13 0.03 0.10 0.05 -0.04 0.88 1.02 2kg1A17 GLY 322 H 0.03 0.19 0.22 -0.55 8.43 8.31 2kg1A17 GLY 322 HA2 0.02 0.11 0.38 -0.51 4.01 4.00 2kg1A17 GLY 322 HA3 0.01 0.14 0.57 -0.51 4.01 4.23 2kg1A17 PRO 323 HA 0.01 0.14 0.56 -0.51 4.44 4.65 2kg1A17 PRO 323 HB2 0.01 0.06 0.10 -0.04 2.28 2.41 2kg1A17 PRO 323 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2kg1A17 PRO 323 HG2 0.01 0.07 -0.04 -0.04 2.03 2.02 2kg1A17 PRO 323 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2kg1A17 PRO 323 HD2 0.01 0.14 0.24 -0.04 3.68 4.04 2kg1A17 PRO 323 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2kg1A17 ASP 324 H 0.01 -0.02 -0.49 -0.55 8.40 7.36 2kg1A17 ASP 324 HA 0.01 0.21 0.77 -0.75 4.63 4.86 2kg1A17 ASP 324 HB2 0.01 0.01 -0.03 -0.04 2.71 2.65 2kg1A17 ASP 324 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 2kg1A17 GLY 325 H 0.02 0.16 -0.28 -0.55 8.43 7.78 2kg1A17 GLY 325 HA2 0.02 0.21 0.74 -0.51 4.01 4.47 2kg1A17 GLY 325 HA3 0.02 -0.01 0.21 -0.51 4.01 3.73 2kg1A17 ARG 326 H 0.02 0.03 -0.46 -0.55 8.46 7.50 2kg1A17 ARG 326 HA 0.02 0.01 0.17 -0.75 4.34 3.78 2kg1A17 ARG 326 HB2 0.00 -0.14 0.16 -0.04 1.90 1.89 2kg1A17 ARG 326 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 2kg1A17 ARG 326 HG2 0.03 -0.07 -0.73 -0.04 1.67 0.86 2kg1A17 ARG 326 HG3 0.04 0.23 -0.07 -0.04 1.67 1.83 2kg1A17 ARG 326 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.07 2kg1A17 ARG 326 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.11 2kg1A17 VAL 327 H 0.02 0.05 0.12 -0.55 8.24 7.88 2kg1A17 VAL 327 HA 0.05 -0.05 0.40 -0.75 4.13 3.78 2kg1A17 VAL 327 HB 0.11 0.03 0.07 -0.04 2.12 2.28 2kg1A17 VAL 327 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 2kg1A17 VAL 327 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 2kg1A17 THR 328 H 0.07 -0.01 0.15 -0.55 8.28 7.94 2kg1A17 THR 328 HA 0.05 0.13 0.26 -0.75 4.39 4.09 2kg1A17 THR 328 HB -0.01 0.01 -0.07 -0.04 4.32 4.22 2kg1A17 THR 328 HG23 0.02 0.02 -0.08 -0.04 1.22 1.15 2kg1A17 GLY 329 H -0.04 0.02 0.23 -0.55 8.43 8.09 2kg1A17 GLY 329 HA2 -0.54 0.16 0.62 -0.51 4.01 3.74 2kg1A17 GLY 329 HA3 -0.34 0.08 0.26 -0.51 4.01 3.51 2kg1A17 GLU 330 H -0.05 0.09 0.35 -0.55 8.60 8.44 2kg1A17 GLU 330 HA -0.05 0.10 1.02 -0.75 4.29 4.59 2kg1A17 GLU 330 HB2 -0.01 0.13 0.23 -0.04 2.09 2.41 2kg1A17 GLU 330 HB3 -0.00 0.07 0.30 -0.04 1.99 2.32 2kg1A17 GLU 330 HG2 -0.04 0.02 0.12 -0.04 2.34 2.40 2kg1A17 GLU 330 HG3 -0.04 -0.10 -0.26 -0.04 2.34 1.91 2kg1A17 ALA 331 H 0.05 0.83 0.51 -0.55 8.40 9.24 2kg1A17 ALA 331 HA 0.11 -0.02 0.95 -0.75 4.34 4.62 2kg1A17 ALA 331 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 2kg1A17 ASP 332 H 0.17 0.58 0.31 -0.55 8.40 8.91 2kg1A17 ASP 332 HA 0.17 0.12 0.70 -0.75 4.63 4.86 2kg1A17 ASP 332 HB2 0.09 0.13 0.18 -0.04 2.71 3.08 2kg1A17 ASP 332 HB3 0.26 0.04 -0.02 -0.04 2.70 2.93 2kg1A17 VAL 333 H -0.01 0.71 0.36 -0.55 8.24 8.74 2kg1A17 VAL 333 HA -0.07 0.01 0.74 -0.75 4.13 4.06 2kg1A17 VAL 333 HB -0.43 0.07 0.01 -0.04 2.12 1.73 2kg1A17 VAL 333 HG13 0.18 -0.03 -0.35 -0.04 0.97 0.73 2kg1A17 VAL 333 HG23 -0.39 0.01 -0.26 -0.04 0.95 0.27 2kg1A17 GLU 334 H -0.32 0.07 0.18 -0.55 8.60 7.99 2kg1A17 GLU 334 HA -0.11 0.26 1.04 -0.75 4.29 4.73 2kg1A17 GLU 334 HB2 -0.15 0.02 0.10 -0.04 2.09 2.02 2kg1A17 GLU 334 HB3 -0.07 0.19 0.20 -0.04 1.99 2.27 2kg1A17 GLU 334 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 2kg1A17 GLU 334 HG3 -0.07 0.05 -0.09 -0.04 2.34 2.19 2kg1A17 PHE 335 H 0.07 0.67 0.21 -0.55 8.34 8.73 2kg1A17 PHE 335 HA -0.05 0.13 0.55 -0.75 4.62 4.50 2kg1A17 PHE 335 HB2 -0.04 -0.09 -0.34 -0.04 3.15 2.64 2kg1A17 PHE 335 HB3 -0.08 -0.02 -0.29 -0.04 3.06 2.63 2kg1A17 PHE 335 HD2 -0.11 -0.10 -0.33 -0.04 7.28 6.69 2kg1A17 PHE 335 HE2 -0.33 0.05 -0.17 -0.04 7.38 6.88 2kg1A17 PHE 335 HZ -1.23 0.04 -0.12 -0.04 7.32 5.96 2kg1A17 ALA 336 H 0.14 0.20 0.10 -0.55 8.40 8.30 2kg1A17 ALA 336 HA 0.06 0.18 1.01 -0.75 4.34 4.83 2kg1A17 ALA 336 HB3 0.03 0.01 0.20 -0.04 1.41 1.61 2kg1A17 THR 337 H -0.04 0.15 0.13 -0.55 8.28 7.97 2kg1A17 THR 337 HA -1.05 0.06 0.35 -0.75 4.39 2.99 2kg1A17 THR 337 HB -0.18 -0.05 0.19 -0.04 4.32 4.23 2kg1A17 THR 337 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.14 2kg1A17 HIS 338 H -0.46 0.23 0.10 -0.55 8.41 7.74 2kg1A17 HIS 338 HA -0.12 0.11 0.33 -0.75 4.63 4.19 2kg1A17 HIS 338 HB2 0.09 0.13 -0.31 -0.04 3.26 3.13 2kg1A17 HIS 338 HB3 -0.05 0.04 -0.05 -0.04 3.20 3.10 2kg1A17 HIS 338 HD2 -0.02 0.05 -0.11 -0.04 6.97 6.85 2kg1A17 HIS 338 HE1 0.01 0.12 -0.06 -0.04 7.75 7.78 2kg1A17 GLU 339 H -0.13 0.05 -0.34 -0.55 8.60 7.63 2kg1A17 GLU 339 HA -0.13 0.11 0.41 -0.75 4.29 3.92 2kg1A17 GLU 339 HB2 -0.07 0.03 0.07 -0.04 2.09 2.08 2kg1A17 GLU 339 HB3 -0.06 0.08 0.00 -0.04 1.99 1.97 2kg1A17 GLU 339 HG2 -0.02 0.05 0.01 -0.04 2.34 2.33 2kg1A17 GLU 339 HG3 -0.03 -0.13 0.03 -0.04 2.34 2.17 2kg1A17 GLU 340 H -0.13 0.33 -0.15 -0.55 8.60 8.11 2kg1A17 GLU 340 HA -0.13 0.14 0.63 -0.75 4.29 4.17 2kg1A17 GLU 340 HB2 0.03 0.10 0.03 -0.04 2.09 2.20 2kg1A17 GLU 340 HB3 0.06 0.03 0.03 -0.04 1.99 2.06 2kg1A17 GLU 340 HG2 -0.02 0.00 0.02 -0.04 2.34 2.31 2kg1A17 GLU 340 HG3 -0.03 0.03 0.09 -0.04 2.34 2.40 2kg1A17 ALA 341 H -0.29 0.18 -0.52 -0.55 8.40 7.22 2kg1A17 ALA 341 HA -1.22 0.12 0.23 -0.75 4.34 2.72 2kg1A17 ALA 341 HB3 -0.22 0.03 -0.09 -0.04 1.41 1.08 2kg1A17 VAL 342 H -0.43 0.45 -0.24 -0.55 8.24 7.47 2kg1A17 VAL 342 HA -0.25 0.08 0.61 -0.75 4.13 3.82 2kg1A17 VAL 342 HB -0.16 0.01 0.06 -0.04 2.12 1.98 2kg1A17 VAL 342 HG13 -0.51 0.03 0.01 -0.04 0.97 0.45 2kg1A17 VAL 342 HG23 -0.20 0.03 0.01 -0.04 0.95 0.75 2kg1A17 ALA 343 H -0.25 0.22 -0.42 -0.55 8.40 7.40 2kg1A17 ALA 343 HA -0.11 0.07 0.54 -0.75 4.34 4.09 2kg1A17 ALA 343 HB3 -0.10 0.02 0.13 -0.04 1.41 1.41 2kg1A17 ALA 344 H -0.35 0.07 -0.79 -0.55 8.40 6.79 2kg1A17 ALA 344 HA -0.03 0.29 0.74 -0.75 4.34 4.59 2kg1A17 ALA 344 HB3 -0.44 0.01 -0.01 -0.04 1.41 0.93 2kg1A17 MET 345 H -0.19 0.11 -0.27 -0.55 8.47 7.57 2kg1A17 MET 345 HA -0.00 0.06 0.52 -0.75 4.52 4.35 2kg1A17 MET 345 HB2 -0.14 0.09 0.18 -0.04 2.15 2.24 2kg1A17 MET 345 HB3 -0.10 0.13 0.14 -0.04 2.03 2.17 2kg1A17 MET 345 HG2 -0.04 -0.04 0.09 -0.04 2.63 2.60 2kg1A17 MET 345 HG3 -0.04 -0.02 0.18 -0.04 2.56 2.65 2kg1A17 MET 345 HE3 0.02 0.07 0.07 -0.04 2.10 2.22 2kg1A17 SER 346 H -0.06 0.15 -0.98 -0.55 8.46 7.02 2kg1A17 SER 346 HA -0.05 0.04 0.27 -0.75 4.49 3.99 2kg1A17 SER 346 HB2 -0.06 -0.04 0.13 -0.04 3.95 3.94 2kg1A17 SER 346 HB3 -0.06 0.02 -0.03 -0.04 3.93 3.81 2kg1A17 LYS 347 H -0.04 0.16 -0.95 -0.55 8.42 7.04 2kg1A17 LYS 347 HA -0.06 0.18 0.77 -0.75 4.32 4.46 2kg1A17 LYS 347 HB2 -0.32 0.04 -0.06 -0.04 1.87 1.49 2kg1A17 LYS 347 HB3 -0.18 -0.05 0.09 -0.04 1.79 1.61 2kg1A17 LYS 347 HG2 -0.30 -0.07 -0.50 -0.04 1.46 0.54 2kg1A17 LYS 347 HG3 -1.00 0.17 -0.02 -0.04 1.46 0.56 2kg1A17 LYS 347 HD2 -0.15 -0.02 0.08 -0.04 1.69 1.57 2kg1A17 LYS 347 HD3 -0.12 0.13 0.11 -0.04 1.68 1.76 2kg1A17 LYS 347 HE2 -0.26 0.03 0.02 -0.04 2.99 2.74 2kg1A17 LYS 347 HE3 -0.09 -0.08 0.02 -0.04 2.99 2.80 2kg1A17 ASP 348 H -0.01 0.25 0.00 -0.55 8.40 8.09 2kg1A17 ASP 348 HA -0.01 -0.00 0.53 -0.75 4.63 4.40 2kg1A17 ASP 348 HB2 -0.04 0.07 0.21 -0.04 2.71 2.91 2kg1A17 ASP 348 HB3 -0.02 0.00 0.15 -0.04 2.70 2.80 2kg1A17 ARG 349 H 0.04 -0.07 0.41 -0.55 8.46 8.29 2kg1A17 ARG 349 HA 0.08 0.10 0.52 -0.75 4.34 4.29 2kg1A17 ARG 349 HB2 0.27 0.06 0.20 -0.04 1.90 2.39 2kg1A17 ARG 349 HB3 0.07 -0.13 0.15 -0.04 1.80 1.84 2kg1A17 ARG 349 HG2 0.03 -0.04 -0.53 -0.04 1.67 1.10 2kg1A17 ARG 349 HG3 0.11 0.04 0.06 -0.04 1.67 1.84 2kg1A17 ARG 349 HD2 0.17 0.00 0.03 -0.04 3.22 3.38 2kg1A17 ARG 349 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 2kg1A17 ALA 350 H 0.11 0.45 -0.48 -0.55 8.40 7.93 2kg1A17 ALA 350 HA 0.08 0.02 0.41 -0.75 4.34 4.09 2kg1A17 ALA 350 HB3 0.06 -0.03 0.08 -0.04 1.41 1.47 2kg1A17 ASN 351 H 0.10 0.16 0.17 -0.55 8.53 8.41 2kg1A17 ASN 351 HA 0.09 0.19 0.95 -0.75 4.76 5.23 2kg1A17 ASN 351 HB2 0.05 -0.15 0.10 -0.04 2.88 2.84 2kg1A17 ASN 351 HB3 0.07 0.07 -0.11 -0.04 2.79 2.77 2kg1A17 ASN 351 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.89 2kg1A17 ASN 351 HD22 0.03 0.02 -0.10 -0.04 7.74 7.65 2kg1A17 MET 352 H 0.05 -0.07 0.25 -0.55 8.47 8.14 2kg1A17 MET 352 HA 0.16 0.24 0.80 -0.75 4.52 4.96 2kg1A17 MET 352 HB2 -0.08 0.13 -0.31 -0.04 2.15 1.85 2kg1A17 MET 352 HB3 -0.10 -0.13 0.01 -0.04 2.03 1.77 2kg1A17 MET 352 HG2 -0.04 -0.03 -0.22 -0.04 2.63 2.30 2kg1A17 MET 352 HG3 0.13 0.09 0.05 -0.04 2.56 2.79 2kg1A17 MET 352 HE3 -0.10 -0.00 -0.19 -0.04 2.10 1.76 2kg1A17 GLN 353 H 0.03 -0.21 0.27 -0.55 8.47 8.02 2kg1A17 GLN 353 HA 0.04 0.20 0.66 -0.75 4.36 4.50 2kg1A17 GLN 353 HB2 0.03 0.04 0.01 -0.04 2.15 2.19 2kg1A17 GLN 353 HB3 0.01 0.16 -0.12 -0.04 2.02 2.03 2kg1A17 GLN 353 HG2 -0.01 -0.13 -0.04 -0.04 2.40 2.18 2kg1A17 GLN 353 HG3 0.07 0.02 -0.03 -0.04 2.39 2.42 2kg1A17 GLN 353 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.79 2kg1A17 GLN 353 HE22 0.03 0.02 -0.09 -0.04 7.69 7.61 2kg1A17 HIS 354 H 0.07 -0.28 0.33 -0.55 8.41 7.99 2kg1A17 HIS 354 HA 0.01 0.15 0.61 -0.75 4.63 4.65 2kg1A17 HIS 354 HB2 0.00 0.19 -0.24 -0.04 3.26 3.17 2kg1A17 HIS 354 HB3 -0.00 -0.03 -0.15 -0.04 3.20 2.97 2kg1A17 HIS 354 HD2 0.01 0.00 -0.07 -0.04 6.97 6.86 2kg1A17 HIS 354 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 2kg1A17 ARG 355 H 0.01 -0.26 0.34 -0.55 8.46 8.00 2kg1A17 ARG 355 HA -0.06 0.22 0.80 -0.75 4.34 4.54 2kg1A17 ARG 355 HB2 -0.05 -0.08 0.02 -0.04 1.90 1.75 2kg1A17 ARG 355 HB3 -0.07 0.06 0.02 -0.04 1.80 1.77 2kg1A17 ARG 355 HG2 -0.01 0.12 0.01 -0.04 1.67 1.75 2kg1A17 ARG 355 HG3 -0.06 0.09 0.04 -0.04 1.67 1.70 2kg1A17 ARG 355 HD2 0.18 0.05 -0.11 -0.04 3.22 3.30 2kg1A17 ARG 355 HD3 0.12 -0.23 -0.61 -0.04 3.22 2.45 2kg1A17 TYR 356 H 0.13 0.17 0.10 -0.55 8.29 8.14 2kg1A17 TYR 356 HA -0.01 0.23 0.91 -0.75 4.56 4.93 2kg1A17 TYR 356 HB2 -0.01 0.23 0.16 -0.04 3.06 3.40 2kg1A17 TYR 356 HB3 -0.03 -0.12 0.12 -0.04 2.98 2.91 2kg1A17 TYR 356 HD2 -0.01 0.16 0.12 -0.04 7.15 7.38 2kg1A17 TYR 356 HE2 0.00 -0.03 0.05 -0.04 6.85 6.83 2kg1A17 ILE 357 H -0.05 0.16 -0.25 -0.55 8.25 7.56 2kg1A17 ILE 357 HA -0.24 0.03 0.33 -0.75 4.18 3.55 2kg1A17 ILE 357 HB -0.23 0.04 -0.21 -0.04 1.89 1.44 2kg1A17 ILE 357 HG12 -0.13 -0.04 -0.08 -0.04 1.49 1.20 2kg1A17 ILE 357 HG13 -0.33 -0.03 -0.14 -0.04 1.21 0.67 2kg1A17 ILE 357 HG23 -0.61 0.03 -0.11 -0.04 0.93 0.20 2kg1A17 ILE 357 HD13 -0.19 -0.02 -0.32 -0.04 0.88 0.31 2kg1A17 GLU 358 H -0.13 0.46 0.37 -0.55 8.60 8.75 2kg1A17 GLU 358 HA 0.08 0.14 1.01 -0.75 4.29 4.77 2kg1A17 GLU 358 HB2 -0.01 -0.08 0.02 -0.04 2.09 1.98 2kg1A17 GLU 358 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 2kg1A17 GLU 358 HG2 -0.10 0.22 -0.19 -0.04 2.34 2.22 2kg1A17 GLU 358 HG3 -0.34 -0.00 -0.10 -0.04 2.34 1.85 2kg1A17 LEU 359 H 0.13 0.16 0.27 -0.55 8.37 8.38 2kg1A17 LEU 359 HA 0.28 0.11 0.72 -0.75 4.35 4.71 2kg1A17 LEU 359 HB2 0.58 0.15 0.12 -0.04 1.64 2.45 2kg1A17 LEU 359 HB3 0.50 0.01 -0.13 -0.04 1.64 1.98 2kg1A17 LEU 359 HG 0.56 0.11 -0.14 -0.04 1.64 2.13 2kg1A17 LEU 359 HD13 0.17 -0.05 -0.18 -0.04 0.93 0.83 2kg1A17 LEU 359 HD23 0.31 -0.01 -0.24 -0.04 0.89 0.90 2kg1A17 PHE 360 H 0.35 0.64 0.20 -0.55 8.34 8.99 2kg1A17 PHE 360 HA 0.11 0.13 0.92 -0.75 4.62 5.02 2kg1A17 PHE 360 HB2 0.14 -0.05 -0.16 -0.04 3.15 3.04 2kg1A17 PHE 360 HB3 0.20 0.00 0.06 -0.04 3.06 3.28 2kg1A17 PHE 360 HD2 0.08 0.03 -0.05 -0.04 7.28 7.30 2kg1A17 PHE 360 HE2 0.05 -0.00 -0.00 -0.04 7.38 7.39 2kg1A17 PHE 360 HZ 0.05 -0.00 0.00 -0.04 7.32 7.32 2kg1A17 LEU 361 H 0.22 0.15 0.20 -0.55 8.37 8.39 2kg1A17 LEU 361 HA 0.10 0.02 0.35 -0.75 4.35 4.06 2kg1A17 LEU 361 HB2 0.11 0.02 0.20 -0.04 1.64 1.93 2kg1A17 LEU 361 HB3 0.15 0.02 0.07 -0.04 1.64 1.85 2kg1A17 LEU 361 HG 0.01 0.06 0.00 -0.04 1.64 1.67 2kg1A17 LEU 361 HD13 0.10 0.01 0.01 -0.04 0.93 1.00 2kg1A17 LEU 361 HD23 0.13 -0.03 0.04 -0.04 0.89 0.99 2kg1A17 ASN 362 H 0.04 0.29 0.29 -0.55 8.53 8.60 2kg1A17 ASN 362 HA 0.04 0.11 0.63 -0.75 4.76 4.79 2kg1A17 ASN 362 HB2 -0.29 0.09 -0.16 -0.04 2.88 2.49 2kg1A17 ASN 362 HB3 -0.29 -0.03 -0.24 -0.04 2.79 2.19 2kg1A17 ASN 362 HD21 -0.31 -0.03 -0.10 -0.04 7.03 6.55 2kg1A17 ASN 362 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2kg1A17 SER 363 H 0.10 0.24 0.14 -0.55 8.46 8.40 2kg1A17 SER 363 HA 0.03 0.12 0.47 -0.75 4.49 4.36 2kg1A17 SER 363 HB2 0.29 -0.05 0.18 -0.04 3.95 4.32 2kg1A17 SER 363 HB3 0.15 -0.07 0.04 -0.04 3.93 4.01 2kg1A17 THR 364 H 0.04 0.27 0.21 -0.55 8.28 8.25 2kg1A17 THR 364 HA -0.72 0.18 0.53 -0.75 4.39 3.63 2kg1A17 THR 364 HB -0.10 0.17 -0.15 -0.04 4.32 4.20 2kg1A17 THR 364 HG23 -0.06 -0.06 -0.17 -0.04 1.22 0.89 2kg1A17 THR 365 H -0.43 0.26 0.12 -0.55 8.28 7.67 2kg1A17 THR 365 HA 0.07 -0.02 0.43 -0.75 4.39 4.12 2kg1A17 THR 365 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 2kg1A17 THR 365 HG23 -0.07 0.03 -0.00 -0.04 1.22 1.13 2kg1A17 GLY 366 H -0.01 0.11 -0.89 -0.55 8.43 7.10 2kg1A17 GLY 366 HA2 0.02 0.16 0.65 -0.51 4.01 4.33 2kg1A17 GLY 366 HA3 -0.01 0.03 0.21 -0.51 4.01 3.73 2kg1A17 ALA 367 H 0.00 0.28 0.17 -0.55 8.40 8.31 2kg1A17 ALA 367 HA -0.05 0.19 0.68 -0.75 4.34 4.40 2kg1A17 ALA 367 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 2kg1A17 SER 368 H -0.10 0.34 0.19 -0.55 8.46 8.35 2kg1A17 SER 368 HA -0.35 0.13 0.48 -0.75 4.49 4.00 2kg1A17 SER 368 HB2 -0.05 -0.07 0.19 -0.04 3.95 3.98 2kg1A17 SER 368 HB3 -0.05 0.09 -0.21 -0.04 3.93 3.72 2kg1A17 ASN 369 H -0.08 0.02 0.30 -0.55 8.53 8.23 2kg1A17 ASN 369 HA -0.06 0.16 0.55 -0.75 4.76 4.66 2kg1A17 ASN 369 HB2 -0.05 0.07 0.25 -0.04 2.88 3.11 2kg1A17 ASN 369 HB3 -0.05 -0.06 0.15 -0.04 2.79 2.79 2kg1A17 ASN 369 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.90 2kg1A17 ASN 369 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2kg1A17 GLY 370 H -0.04 -0.09 -0.27 -0.55 8.43 7.49 2kg1A17 GLY 370 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 2kg1A17 GLY 370 HA3 -0.03 0.19 0.68 -0.51 4.01 4.34 2kg1A17 ALA 371 H -0.04 0.09 0.16 -0.55 8.40 8.06 2kg1A17 ALA 371 HA 0.04 0.14 0.62 -0.75 4.34 4.38 2kg1A17 ALA 371 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.24 2kg1A17 TYR 372 H 0.15 0.13 0.19 -0.55 8.29 8.21 2kg1A17 TYR 372 HA 0.03 0.04 0.62 -0.75 4.56 4.50 2kg1A17 TYR 372 HB2 0.03 0.20 0.29 -0.04 3.06 3.54 2kg1A17 TYR 372 HB3 0.03 0.02 0.22 -0.04 2.98 3.21 2kg1A17 TYR 372 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.13 2kg1A17 TYR 372 HE2 0.04 0.07 0.03 -0.04 6.85 6.94 2kg1A17 SER 373 H 0.23 0.65 0.26 -0.55 8.46 9.05 2kg1A17 SER 373 HA -0.04 0.15 0.74 -0.75 4.49 4.57 2kg1A17 SER 373 HB2 0.06 -0.13 -0.02 -0.04 3.95 3.81 2kg1A17 SER 373 HB3 0.01 0.16 -0.02 -0.04 3.93 4.04 2kg1A17 SER 374 H 0.11 0.14 0.01 -0.55 8.46 8.17 2kg1A17 SER 374 HA 0.13 -0.01 0.39 -0.75 4.49 4.25 2kg1A17 SER 374 HB2 0.27 -0.01 0.07 -0.04 3.95 4.24 2kg1A17 SER 374 HB3 0.10 0.10 0.04 -0.04 3.93 4.13 2kg1A17 GLN 375 H 0.05 0.05 0.14 -0.55 8.47 8.16 2kg1A17 GLN 375 HA 0.02 0.17 0.40 -0.75 4.36 4.20 2kg1A17 GLN 375 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 2kg1A17 GLN 375 HB3 0.02 -0.12 0.09 -0.04 2.02 1.96 2kg1A17 GLN 375 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 2kg1A17 GLN 375 HG3 0.01 0.03 0.13 -0.04 2.39 2.52 2kg1A17 GLN 375 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2kg1A17 GLN 375 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2kg1A17 VAL 376 H 0.01 0.20 0.14 -0.55 8.24 8.04 2kg1A17 VAL 376 HA 0.00 0.15 0.38 -0.75 4.13 3.92 2kg1A17 VAL 376 HB -0.00 0.05 0.18 -0.04 2.12 2.30 2kg1A17 VAL 376 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 2kg1A17 VAL 376 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2kg1A17 MET 377 H 0.01 -0.20 -1.03 -0.55 8.47 6.70 2kg1A17 MET 377 HA 0.00 0.22 0.67 -0.75 4.52 4.66 2kg1A17 MET 377 HB2 0.00 0.02 -0.20 -0.04 2.15 1.93 2kg1A17 MET 377 HB3 0.00 0.04 0.01 -0.04 2.03 2.05 2kg1A17 MET 377 HG2 -0.00 -0.03 0.01 -0.04 2.63 2.57 2kg1A17 MET 377 HG3 0.00 0.02 0.09 -0.04 2.56 2.63 2kg1A17 MET 377 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 2kg1A17 GLN 378 H 0.01 0.20 -0.10 -0.55 8.47 8.03 2kg1A17 GLN 378 HA 0.02 -0.10 0.32 -0.75 4.36 3.85 2kg1A17 GLN 378 HB2 0.01 0.16 -0.13 -0.04 2.15 2.15 2kg1A17 GLN 378 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 2kg1A17 GLN 378 HG2 0.04 -0.05 0.01 -0.04 2.40 2.35 2kg1A17 GLN 378 HG3 0.02 0.03 -0.20 -0.04 2.39 2.19 2kg1A17 GLN 378 HE21 0.02 0.02 -0.06 -0.04 6.97 6.90 2kg1A17 GLN 378 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2kg1A17 GLY 379 H 0.00 0.09 -0.64 -0.55 8.43 7.33 2kg1A17 GLY 379 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 2kg1A17 GLY 379 HA3 -0.01 0.15 0.40 -0.51 4.01 4.04 2kg1A17 MET 380 H -0.01 -0.01 0.17 -0.55 8.47 8.07 2kg1A17 MET 380 HA -0.00 0.19 0.59 -0.75 4.52 4.54 2kg1A17 MET 380 HB2 -0.00 0.01 -0.25 -0.04 2.15 1.87 2kg1A17 MET 380 HB3 -0.00 -0.02 -0.04 -0.04 2.03 1.93 2kg1A17 MET 380 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.59 2kg1A17 MET 380 HG3 -0.00 0.01 0.12 -0.04 2.56 2.64 2kg1A17 MET 380 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 2kg1A17 GLY 381 H -0.01 -0.02 0.08 -0.55 8.43 7.94 2kg1A17 GLY 381 HA2 -0.01 0.14 0.21 -0.51 4.01 3.85 2kg1A17 GLY 381 HA3 -0.01 0.13 0.24 -0.51 4.01 3.86