============================================================================= 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 -18.645 -4.009 -18.339 -99.200 -91.000 HIS 13 0.900 -3.329 8.062 -7.410 -99.200 -91.000 HIS 16 0.900 2.942 -3.596 -5.041 -99.200 -91.000 TYR 22 0.840 5.320 -16.142 6.991 -99.200 -91.000 TYR 30 0.840 -6.592 0.435 9.378 -99.200 -91.000 PHE 32 1.000 4.358 0.106 9.471 -99.200 -91.000 PHE 33 1.000 1.508 1.487 4.302 -99.200 -91.000 HIS 42 0.900 -7.120 -6.837 -1.418 -99.200 -91.000 PHE 59 1.000 -1.119 5.407 0.515 -99.200 -91.000 HIS 62 0.900 2.961 9.708 -6.429 -99.200 -91.000 HIS 78 0.900 8.486 -9.848 15.295 -99.200 -91.000 TYR 80 0.840 14.055 -5.443 6.071 -99.200 -91.000 PHE 84 1.000 10.479 -0.561 -3.540 -99.200 -91.000 TYR 96 0.840 -9.874 11.038 -19.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg1A4 GLY 277 H -0.02 0.03 -0.01 -0.55 8.43 7.88 2kg1A4 GLY 277 HA2 -0.02 -0.08 0.24 -0.51 4.01 3.64 2kg1A4 GLY 277 HA3 -0.02 -0.03 0.16 -0.51 4.01 3.61 2kg1A4 ASP 278 H -0.05 0.24 0.17 -0.55 8.40 8.20 2kg1A4 ASP 278 HA -0.08 0.16 0.72 -0.75 4.63 4.68 2kg1A4 ASP 278 HB2 -0.13 0.01 0.00 -0.04 2.71 2.56 2kg1A4 ASP 278 HB3 -0.17 -0.08 0.17 -0.04 2.70 2.58 2kg1A4 SER 279 H -0.15 0.09 0.20 -0.55 8.46 8.05 2kg1A4 SER 279 HA -0.15 0.16 0.69 -0.75 4.49 4.45 2kg1A4 SER 279 HB2 -0.08 -0.01 -0.00 -0.04 3.95 3.82 2kg1A4 SER 279 HB3 -0.07 0.01 0.18 -0.04 3.93 4.00 2kg1A4 GLU 280 H -0.33 0.10 0.21 -0.55 8.60 8.03 2kg1A4 GLU 280 HA -0.25 0.18 0.73 -0.75 4.29 4.20 2kg1A4 GLU 280 HB2 -0.06 0.03 0.16 -0.04 2.09 2.18 2kg1A4 GLU 280 HB3 -0.09 0.07 -0.17 -0.04 1.99 1.76 2kg1A4 GLU 280 HG2 -0.12 -0.19 -0.01 -0.04 2.34 1.98 2kg1A4 GLU 280 HG3 -0.10 0.05 -0.25 -0.04 2.34 2.01 2kg1A4 PHE 281 H 0.02 0.24 0.21 -0.55 8.34 8.26 2kg1A4 PHE 281 HA 0.00 0.17 0.80 -0.75 4.62 4.84 2kg1A4 PHE 281 HB2 0.00 -0.02 0.00 -0.04 3.15 3.10 2kg1A4 PHE 281 HB3 0.00 0.06 0.09 -0.04 3.06 3.17 2kg1A4 PHE 281 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.22 2kg1A4 PHE 281 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.27 2kg1A4 PHE 281 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.20 2kg1A4 THR 282 H 0.20 0.29 0.21 -0.55 8.28 8.43 2kg1A4 THR 282 HA 0.08 0.10 0.72 -0.75 4.39 4.54 2kg1A4 THR 282 HB 0.04 -0.09 0.08 -0.04 4.32 4.30 2kg1A4 THR 282 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.96 2kg1A4 VAL 283 H 0.05 0.05 0.11 -0.55 8.24 7.90 2kg1A4 VAL 283 HA 0.04 0.14 0.46 -0.75 4.13 4.02 2kg1A4 VAL 283 HB 0.06 -0.05 0.17 -0.04 2.12 2.26 2kg1A4 VAL 283 HG13 0.10 0.01 0.09 -0.04 0.97 1.14 2kg1A4 VAL 283 HG23 0.03 -0.09 -0.10 -0.04 0.95 0.74 2kg1A4 GLN 284 H 0.03 0.09 0.13 -0.55 8.47 8.17 2kg1A4 GLN 284 HA 0.01 0.14 0.40 -0.75 4.36 4.16 2kg1A4 GLN 284 HB2 0.01 0.05 0.20 -0.04 2.15 2.37 2kg1A4 GLN 284 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 2kg1A4 GLN 284 HG2 0.03 -0.16 0.10 -0.04 2.40 2.33 2kg1A4 GLN 284 HG3 0.01 0.06 -0.13 -0.04 2.39 2.30 2kg1A4 GLN 284 HE21 0.04 -0.02 0.10 -0.04 6.97 7.04 2kg1A4 GLN 284 HE22 0.02 -0.00 0.05 -0.04 7.69 7.72 2kg1A4 SER 285 H 0.01 0.15 -1.11 -0.55 8.46 6.96 2kg1A4 SER 285 HA -0.02 0.20 0.71 -0.75 4.49 4.63 2kg1A4 SER 285 HB2 -0.04 -0.19 -0.32 -0.04 3.95 3.36 2kg1A4 SER 285 HB3 -0.05 -0.04 0.10 -0.04 3.93 3.90 2kg1A4 THR 286 H -0.06 0.19 0.13 -0.55 8.28 7.99 2kg1A4 THR 286 HA -0.02 0.20 0.75 -0.75 4.39 4.56 2kg1A4 THR 286 HB -0.03 0.08 -0.18 -0.04 4.32 4.16 2kg1A4 THR 286 HG23 -0.08 -0.02 -0.04 -0.04 1.22 1.04 2kg1A4 THR 287 H -0.04 0.17 0.08 -0.55 8.28 7.94 2kg1A4 THR 287 HA -0.04 0.19 0.85 -0.75 4.39 4.63 2kg1A4 THR 287 HB -0.01 0.23 0.22 -0.04 4.32 4.72 2kg1A4 THR 287 HG23 -0.02 -0.02 -0.29 -0.04 1.22 0.85 2kg1A4 GLY 288 H -0.10 0.19 0.01 -0.55 8.43 7.99 2kg1A4 GLY 288 HA2 0.12 0.11 0.63 -0.51 4.01 4.36 2kg1A4 GLY 288 HA3 0.03 0.07 0.38 -0.51 4.01 3.97 2kg1A4 HIS 289 H 0.22 0.36 0.32 -0.55 8.41 8.77 2kg1A4 HIS 289 HA 0.06 0.19 0.90 -0.75 4.63 5.04 2kg1A4 HIS 289 HB2 0.14 0.06 -0.16 -0.04 3.26 3.26 2kg1A4 HIS 289 HB3 0.10 0.01 -0.14 -0.04 3.20 3.14 2kg1A4 HIS 289 HD2 0.09 -0.02 -0.02 -0.04 6.97 6.97 2kg1A4 HIS 289 HE1 0.02 0.06 -0.38 -0.04 7.75 7.40 2kg1A4 CYS 290 H 0.13 0.32 0.14 -0.55 8.50 8.55 2kg1A4 CYS 290 HA 0.23 0.17 0.90 -0.75 4.58 5.13 2kg1A4 CYS 290 HB2 0.02 0.08 0.04 -0.04 2.97 3.07 2kg1A4 CYS 290 HB3 0.05 0.06 0.17 -0.04 2.97 3.20 2kg1A4 VAL 291 H 0.14 0.49 0.23 -0.55 8.24 8.54 2kg1A4 VAL 291 HA 0.00 0.04 0.59 -0.75 4.13 4.01 2kg1A4 VAL 291 HB 0.52 -0.03 -0.14 -0.04 2.12 2.42 2kg1A4 VAL 291 HG13 0.28 0.07 -0.34 -0.04 0.97 0.95 2kg1A4 VAL 291 HG23 0.07 -0.04 -0.37 -0.04 0.95 0.57 2kg1A4 HIS 292 H 0.07 0.65 0.24 -0.55 8.41 8.82 2kg1A4 HIS 292 HA 0.15 0.12 0.81 -0.75 4.63 4.96 2kg1A4 HIS 292 HB2 0.18 -0.02 0.14 -0.04 3.26 3.53 2kg1A4 HIS 292 HB3 0.12 0.02 0.15 -0.04 3.20 3.44 2kg1A4 HIS 292 HD2 0.07 0.06 -0.02 -0.04 6.97 7.03 2kg1A4 HIS 292 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 2kg1A4 MET 293 H 0.24 0.56 0.41 -0.55 8.47 9.13 2kg1A4 MET 293 HA 0.24 0.24 0.79 -0.75 4.52 5.04 2kg1A4 MET 293 HB2 0.48 0.04 -0.14 -0.04 2.15 2.48 2kg1A4 MET 293 HB3 0.23 -0.11 -0.15 -0.04 2.03 1.97 2kg1A4 MET 293 HG2 0.16 -0.06 -0.17 -0.04 2.63 2.51 2kg1A4 MET 293 HG3 0.28 0.24 0.09 -0.04 2.56 3.13 2kg1A4 MET 293 HE3 0.09 -0.00 -0.13 -0.04 2.10 2.01 2kg1A4 ARG 294 H 0.10 0.80 0.39 -0.55 8.46 9.19 2kg1A4 ARG 294 HA 0.04 0.07 0.55 -0.75 4.34 4.25 2kg1A4 ARG 294 HB2 0.01 0.06 -0.01 -0.04 1.90 1.91 2kg1A4 ARG 294 HB3 0.00 -0.08 0.16 -0.04 1.80 1.84 2kg1A4 ARG 294 HG2 0.04 -0.01 0.17 -0.04 1.67 1.83 2kg1A4 ARG 294 HG3 0.07 -0.04 -0.49 -0.04 1.67 1.17 2kg1A4 ARG 294 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2kg1A4 ARG 294 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 2kg1A4 GLY 295 H -0.05 0.19 0.09 -0.55 8.43 8.11 2kg1A4 GLY 295 HA2 -0.18 0.03 0.25 -0.51 4.01 3.60 2kg1A4 GLY 295 HA3 -0.19 0.15 0.75 -0.51 4.01 4.21 2kg1A4 LEU 296 H -0.06 0.04 -0.32 -0.55 8.37 7.49 2kg1A4 LEU 296 HA -0.13 0.04 0.38 -0.75 4.35 3.88 2kg1A4 LEU 296 HB2 -0.00 0.07 0.01 -0.04 1.64 1.67 2kg1A4 LEU 296 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 2kg1A4 LEU 296 HG -0.01 -0.02 -0.13 -0.04 1.64 1.43 2kg1A4 LEU 296 HD13 0.03 0.01 -0.22 -0.04 0.93 0.71 2kg1A4 LEU 296 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 2kg1A4 PRO 297 HA -0.25 0.11 0.51 -0.51 4.44 4.31 2kg1A4 PRO 297 HB2 0.01 -0.14 0.05 -0.04 2.28 2.16 2kg1A4 PRO 297 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2kg1A4 PRO 297 HG2 0.15 0.04 0.06 -0.04 2.03 2.24 2kg1A4 PRO 297 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 2kg1A4 PRO 297 HD2 -0.07 0.03 0.23 -0.04 3.68 3.82 2kg1A4 PRO 297 HD3 -0.18 0.21 0.22 -0.04 3.65 3.85 2kg1A4 TYR 298 H -0.25 0.14 0.12 -0.55 8.29 7.75 2kg1A4 TYR 298 HA -0.00 0.17 0.35 -0.75 4.56 4.32 2kg1A4 TYR 298 HB2 0.00 -0.06 0.12 -0.04 3.06 3.08 2kg1A4 TYR 298 HB3 -0.00 0.14 0.23 -0.04 2.98 3.31 2kg1A4 TYR 298 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.10 2kg1A4 TYR 298 HE2 -0.01 -0.06 -0.04 -0.04 6.85 6.71 2kg1A4 LYS 299 H 0.05 -0.08 -1.17 -0.55 8.42 6.67 2kg1A4 LYS 299 HA 0.05 0.19 0.67 -0.75 4.32 4.47 2kg1A4 LYS 299 HB2 0.05 0.04 -0.23 -0.04 1.87 1.68 2kg1A4 LYS 299 HB3 0.03 -0.07 -0.11 -0.04 1.79 1.59 2kg1A4 LYS 299 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2kg1A4 LYS 299 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.39 2kg1A4 LYS 299 HD2 0.03 0.05 0.14 -0.04 1.69 1.86 2kg1A4 LYS 299 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 2kg1A4 LYS 299 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2kg1A4 LYS 299 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2kg1A4 ALA 300 H 0.02 0.13 0.01 -0.55 8.40 8.02 2kg1A4 ALA 300 HA 0.01 0.08 0.51 -0.75 4.34 4.19 2kg1A4 ALA 300 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 2kg1A4 THR 301 H 0.00 0.15 0.17 -0.55 8.28 8.05 2kg1A4 THR 301 HA 0.03 0.26 0.71 -0.75 4.39 4.63 2kg1A4 THR 301 HB 0.03 -0.18 0.07 -0.04 4.32 4.20 2kg1A4 THR 301 HG23 0.02 0.08 -0.10 -0.04 1.22 1.19 2kg1A4 GLU 302 H 0.05 0.28 0.13 -0.55 8.60 8.51 2kg1A4 GLU 302 HA 0.10 0.05 0.41 -0.75 4.29 4.10 2kg1A4 GLU 302 HB2 0.15 0.01 0.07 -0.04 2.09 2.28 2kg1A4 GLU 302 HB3 0.07 0.06 0.10 -0.04 1.99 2.19 2kg1A4 GLU 302 HG2 0.09 -0.12 0.04 -0.04 2.34 2.31 2kg1A4 GLU 302 HG3 0.23 0.05 -0.28 -0.04 2.34 2.30 2kg1A4 ASN 303 H 0.05 0.09 -0.38 -0.55 8.53 7.75 2kg1A4 ASN 303 HA -0.04 0.10 0.29 -0.75 4.76 4.36 2kg1A4 ASN 303 HB2 -0.01 0.07 0.07 -0.04 2.88 2.97 2kg1A4 ASN 303 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 2kg1A4 ASN 303 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 2kg1A4 ASN 303 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.65 2kg1A4 ASP 304 H -0.03 0.30 -0.49 -0.55 8.40 7.62 2kg1A4 ASP 304 HA -0.10 0.25 0.84 -0.75 4.63 4.87 2kg1A4 ASP 304 HB2 -0.04 -0.04 -0.06 -0.04 2.71 2.52 2kg1A4 ASP 304 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 2kg1A4 ILE 305 H 0.03 0.11 -0.01 -0.55 8.25 7.83 2kg1A4 ILE 305 HA 0.33 0.12 0.45 -0.75 4.18 4.32 2kg1A4 ILE 305 HB 0.16 0.04 0.27 -0.04 1.89 2.32 2kg1A4 ILE 305 HG12 0.13 0.04 -0.07 -0.04 1.49 1.56 2kg1A4 ILE 305 HG13 0.08 0.05 -0.11 -0.04 1.21 1.19 2kg1A4 ILE 305 HG23 0.20 0.01 -0.16 -0.04 0.93 0.94 2kg1A4 ILE 305 HD13 0.09 0.00 -0.06 -0.04 0.88 0.87 2kg1A4 TYR 306 H 0.13 0.40 -0.00 -0.55 8.29 8.27 2kg1A4 TYR 306 HA 0.04 0.06 0.37 -0.75 4.56 4.28 2kg1A4 TYR 306 HB2 -0.08 0.04 0.05 -0.04 3.06 3.03 2kg1A4 TYR 306 HB3 -0.12 -0.10 0.03 -0.04 2.98 2.76 2kg1A4 TYR 306 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.04 2kg1A4 TYR 306 HE2 -0.00 -0.04 -0.15 -0.04 6.85 6.61 2kg1A4 ASN 307 H -0.04 0.06 -1.40 -0.55 8.53 6.60 2kg1A4 ASN 307 HA -0.04 0.22 0.73 -0.75 4.76 4.92 2kg1A4 ASN 307 HB2 -0.31 0.01 -0.07 -0.04 2.88 2.47 2kg1A4 ASN 307 HB3 -0.14 -0.04 -0.01 -0.04 2.79 2.55 2kg1A4 ASN 307 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.96 2kg1A4 ASN 307 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 2kg1A4 PHE 308 H 0.30 0.29 0.00 -0.55 8.34 8.38 2kg1A4 PHE 308 HA 0.02 0.17 0.74 -0.75 4.62 4.80 2kg1A4 PHE 308 HB2 0.01 -0.00 0.13 -0.04 3.15 3.24 2kg1A4 PHE 308 HB3 0.02 0.11 0.06 -0.04 3.06 3.21 2kg1A4 PHE 308 HD2 0.08 0.07 0.09 -0.04 7.28 7.48 2kg1A4 PHE 308 HE2 -0.00 0.05 -0.14 -0.04 7.38 7.24 2kg1A4 PHE 308 HZ -0.13 0.04 -0.25 -0.04 7.32 6.94 2kg1A4 PHE 309 H 0.26 0.22 0.17 -0.55 8.34 8.43 2kg1A4 PHE 309 HA -0.65 0.03 0.29 -0.75 4.62 3.55 2kg1A4 PHE 309 HB2 0.06 0.07 0.10 -0.04 3.15 3.33 2kg1A4 PHE 309 HB3 0.01 0.00 -0.08 -0.04 3.06 2.96 2kg1A4 PHE 309 HD2 0.27 0.03 -0.12 -0.04 7.28 7.42 2kg1A4 PHE 309 HE2 0.30 -0.03 -0.17 -0.04 7.38 7.44 2kg1A4 PHE 309 HZ 0.19 0.05 -0.20 -0.04 7.32 7.31 2kg1A4 SER 310 H 0.07 0.23 -0.25 -0.55 8.46 7.97 2kg1A4 SER 310 HA -0.04 0.16 0.40 -0.75 4.49 4.26 2kg1A4 SER 310 HB2 0.10 0.21 -0.12 -0.04 3.95 4.10 2kg1A4 SER 310 HB3 0.17 -0.12 -0.20 -0.04 3.93 3.73 2kg1A4 PRO 311 HA 0.03 0.13 0.48 -0.51 4.44 4.57 2kg1A4 PRO 311 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 2kg1A4 PRO 311 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2kg1A4 PRO 311 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 2kg1A4 PRO 311 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2kg1A4 PRO 311 HD2 0.00 0.16 0.21 -0.04 3.68 4.01 2kg1A4 PRO 311 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 2kg1A4 LEU 312 H 0.06 -0.08 -0.76 -0.55 8.37 7.05 2kg1A4 LEU 312 HA 0.04 -0.01 0.37 -0.75 4.35 4.00 2kg1A4 LEU 312 HB2 0.11 0.01 -0.12 -0.04 1.64 1.59 2kg1A4 LEU 312 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 2kg1A4 LEU 312 HG 0.09 -0.06 0.02 -0.04 1.64 1.64 2kg1A4 LEU 312 HD13 0.06 0.00 -0.09 -0.04 0.93 0.86 2kg1A4 LEU 312 HD23 0.26 0.01 -0.14 -0.04 0.89 0.99 2kg1A4 ASN 313 H 0.02 0.04 0.12 -0.55 8.53 8.16 2kg1A4 ASN 313 HA 0.05 0.25 0.74 -0.75 4.76 5.05 2kg1A4 ASN 313 HB2 -0.00 -0.09 0.03 -0.04 2.88 2.78 2kg1A4 ASN 313 HB3 0.00 0.06 0.04 -0.04 2.79 2.85 2kg1A4 ASN 313 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 2kg1A4 ASN 313 HD22 0.01 0.01 -0.03 -0.04 7.74 7.70 2kg1A4 PRO 314 HA -0.23 -0.02 0.38 -0.51 4.44 4.06 2kg1A4 PRO 314 HB2 -0.36 0.02 0.03 -0.04 2.28 1.92 2kg1A4 PRO 314 HB3 -0.33 0.06 0.07 -0.04 2.02 1.77 2kg1A4 PRO 314 HG2 -0.06 0.02 0.16 -0.04 2.03 2.11 2kg1A4 PRO 314 HG3 0.05 0.06 0.09 -0.04 2.03 2.18 2kg1A4 PRO 314 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 2kg1A4 PRO 314 HD3 0.08 0.23 0.22 -0.04 3.65 4.14 2kg1A4 VAL 315 H -0.23 0.13 0.27 -0.55 8.24 7.86 2kg1A4 VAL 315 HA -0.14 0.12 0.46 -0.75 4.13 3.83 2kg1A4 VAL 315 HB -0.09 -0.04 0.14 -0.04 2.12 2.10 2kg1A4 VAL 315 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.66 2kg1A4 VAL 315 HG23 -0.14 0.04 -0.10 -0.04 0.95 0.70 2kg1A4 ARG 316 H -0.30 0.10 0.11 -0.55 8.46 7.82 2kg1A4 ARG 316 HA -0.21 0.18 0.79 -0.75 4.34 4.35 2kg1A4 ARG 316 HB2 -0.42 -0.30 0.30 -0.04 1.90 1.43 2kg1A4 ARG 316 HB3 -0.42 0.25 -0.12 -0.04 1.80 1.47 2kg1A4 ARG 316 HG2 -0.31 -0.14 0.08 -0.04 1.67 1.26 2kg1A4 ARG 316 HG3 -0.26 -0.01 0.01 -0.04 1.67 1.37 2kg1A4 ARG 316 HD2 -0.16 0.03 -0.04 -0.04 3.22 3.01 2kg1A4 ARG 316 HD3 -0.61 0.01 -0.01 -0.04 3.22 2.57 2kg1A4 VAL 317 H -0.23 -0.02 0.24 -0.55 8.24 7.68 2kg1A4 VAL 317 HA -0.06 0.18 0.61 -0.75 4.13 4.10 2kg1A4 VAL 317 HB 0.05 -0.03 0.08 -0.04 2.12 2.19 2kg1A4 VAL 317 HG13 0.10 0.01 0.08 -0.04 0.97 1.12 2kg1A4 VAL 317 HG23 -0.11 -0.01 -0.12 -0.04 0.95 0.67 2kg1A4 HIS 318 H 0.06 0.51 0.38 -0.55 8.41 8.81 2kg1A4 HIS 318 HA -0.01 0.07 0.44 -0.75 4.63 4.37 2kg1A4 HIS 318 HB2 -0.03 0.14 -0.15 -0.04 3.26 3.19 2kg1A4 HIS 318 HB3 -0.00 -0.08 -0.13 -0.04 3.20 2.95 2kg1A4 HIS 318 HD2 -0.01 -0.01 0.13 -0.04 6.97 7.04 2kg1A4 HIS 318 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.65 2kg1A4 ILE 319 H -0.42 0.20 0.19 -0.55 8.25 7.67 2kg1A4 ILE 319 HA -0.11 0.20 1.09 -0.75 4.18 4.61 2kg1A4 ILE 319 HB -0.08 -0.06 0.09 -0.04 1.89 1.79 2kg1A4 ILE 319 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.42 2kg1A4 ILE 319 HG13 -0.01 0.22 0.02 -0.04 1.21 1.40 2kg1A4 ILE 319 HG23 -0.06 0.04 -0.14 -0.04 0.93 0.73 2kg1A4 ILE 319 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.62 2kg1A4 GLU 320 H -0.08 0.82 0.18 -0.55 8.60 8.98 2kg1A4 GLU 320 HA -0.11 0.15 0.77 -0.75 4.29 4.35 2kg1A4 GLU 320 HB2 -0.07 0.03 -0.31 -0.04 2.09 1.69 2kg1A4 GLU 320 HB3 -0.03 -0.06 -0.21 -0.04 1.99 1.65 2kg1A4 GLU 320 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 2kg1A4 GLU 320 HG3 -0.02 0.05 -0.11 -0.04 2.34 2.22 2kg1A4 ILE 321 H -0.03 0.27 0.17 -0.55 8.25 8.11 2kg1A4 ILE 321 HA -0.03 0.02 0.83 -0.75 4.18 4.25 2kg1A4 ILE 321 HB -0.02 0.07 0.03 -0.04 1.89 1.92 2kg1A4 ILE 321 HG12 -0.04 -0.09 -0.53 -0.04 1.49 0.80 2kg1A4 ILE 321 HG13 -0.03 0.06 -0.12 -0.04 1.21 1.08 2kg1A4 ILE 321 HG23 -0.03 0.02 0.06 -0.04 0.93 0.94 2kg1A4 ILE 321 HD13 -0.03 0.02 -0.16 -0.04 0.88 0.67 2kg1A4 GLY 322 H -0.03 -0.01 0.22 -0.55 8.43 8.05 2kg1A4 GLY 322 HA2 -0.02 0.21 0.47 -0.51 4.01 4.15 2kg1A4 GLY 322 HA3 -0.03 -0.06 0.44 -0.51 4.01 3.86 2kg1A4 PRO 323 HA -0.01 0.19 0.50 -0.51 4.44 4.61 2kg1A4 PRO 323 HB2 -0.01 0.07 0.14 -0.04 2.28 2.43 2kg1A4 PRO 323 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 2kg1A4 PRO 323 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.99 2kg1A4 PRO 323 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 2kg1A4 PRO 323 HD2 -0.02 0.02 0.25 -0.04 3.68 3.88 2kg1A4 PRO 323 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 2kg1A4 ASP 324 H -0.02 -0.28 -0.68 -0.55 8.40 6.86 2kg1A4 ASP 324 HA -0.02 0.28 0.73 -0.75 4.63 4.86 2kg1A4 ASP 324 HB2 -0.02 0.06 0.07 -0.04 2.71 2.78 2kg1A4 ASP 324 HB3 -0.02 0.11 -0.13 -0.04 2.70 2.62 2kg1A4 GLY 325 H -0.03 -0.10 -0.09 -0.55 8.43 7.66 2kg1A4 GLY 325 HA2 -0.05 -0.13 0.34 -0.51 4.01 3.66 2kg1A4 GLY 325 HA3 -0.03 0.18 0.29 -0.51 4.01 3.94 2kg1A4 ARG 326 H -0.06 -0.09 -0.42 -0.55 8.46 7.33 2kg1A4 ARG 326 HA -0.05 0.17 0.35 -0.75 4.34 4.05 2kg1A4 ARG 326 HB2 -0.05 0.03 0.04 -0.04 1.90 1.88 2kg1A4 ARG 326 HB3 -0.09 -0.16 0.09 -0.04 1.80 1.59 2kg1A4 ARG 326 HG2 -0.09 0.05 -0.25 -0.04 1.67 1.33 2kg1A4 ARG 326 HG3 -0.05 0.05 0.02 -0.04 1.67 1.65 2kg1A4 ARG 326 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2kg1A4 ARG 326 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 2kg1A4 VAL 327 H -0.16 -0.25 -0.03 -0.55 8.24 7.25 2kg1A4 VAL 327 HA -0.16 0.24 0.49 -0.75 4.13 3.95 2kg1A4 VAL 327 HB -0.20 0.12 -0.30 -0.04 2.12 1.69 2kg1A4 VAL 327 HG13 -0.66 -0.04 -0.14 -0.04 0.97 0.09 2kg1A4 VAL 327 HG23 -0.33 0.01 0.13 -0.04 0.95 0.72 2kg1A4 THR 328 H -0.14 -0.21 0.03 -0.55 8.28 7.41 2kg1A4 THR 328 HA -0.13 0.05 0.31 -0.75 4.39 3.85 2kg1A4 THR 328 HB -0.05 0.07 0.20 -0.04 4.32 4.50 2kg1A4 THR 328 HG23 -0.02 0.00 0.14 -0.04 1.22 1.30 2kg1A4 GLY 329 H 0.05 -0.01 0.20 -0.55 8.43 8.13 2kg1A4 GLY 329 HA2 0.03 0.16 0.57 -0.51 4.01 4.26 2kg1A4 GLY 329 HA3 0.12 0.09 0.33 -0.51 4.01 4.04 2kg1A4 GLU 330 H 0.02 0.03 0.23 -0.55 8.60 8.33 2kg1A4 GLU 330 HA 0.04 0.06 0.54 -0.75 4.29 4.18 2kg1A4 GLU 330 HB2 0.02 -0.11 0.13 -0.04 2.09 2.09 2kg1A4 GLU 330 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 2kg1A4 GLU 330 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 2kg1A4 GLU 330 HG3 0.03 0.11 0.24 -0.04 2.34 2.68 2kg1A4 ALA 331 H 0.07 0.53 0.44 -0.55 8.40 8.88 2kg1A4 ALA 331 HA -0.00 0.05 0.91 -0.75 4.34 4.54 2kg1A4 ALA 331 HB3 0.06 0.02 0.01 -0.04 1.41 1.47 2kg1A4 ASP 332 H 0.06 0.78 0.42 -0.55 8.40 9.12 2kg1A4 ASP 332 HA 0.16 0.14 0.74 -0.75 4.63 4.91 2kg1A4 ASP 332 HB2 0.16 -0.03 -0.07 -0.04 2.71 2.73 2kg1A4 ASP 332 HB3 0.14 0.07 0.15 -0.04 2.70 3.02 2kg1A4 VAL 333 H 0.06 0.62 0.36 -0.55 8.24 8.73 2kg1A4 VAL 333 HA -0.13 0.01 0.77 -0.75 4.13 4.03 2kg1A4 VAL 333 HB -0.57 -0.00 0.14 -0.04 2.12 1.65 2kg1A4 VAL 333 HG13 -0.56 -0.01 -0.19 -0.04 0.97 0.17 2kg1A4 VAL 333 HG23 -0.11 0.03 -0.17 -0.04 0.95 0.67 2kg1A4 GLU 334 H -0.31 0.06 0.24 -0.55 8.60 8.04 2kg1A4 GLU 334 HA 0.04 0.29 1.06 -0.75 4.29 4.92 2kg1A4 GLU 334 HB2 -0.06 -0.03 -0.10 -0.04 2.09 1.86 2kg1A4 GLU 334 HB3 -0.13 0.14 0.13 -0.04 1.99 2.09 2kg1A4 GLU 334 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 2kg1A4 GLU 334 HG3 0.02 0.04 0.14 -0.04 2.34 2.50 2kg1A4 PHE 335 H 0.17 0.57 0.33 -0.55 8.34 8.86 2kg1A4 PHE 335 HA -0.01 0.14 0.75 -0.75 4.62 4.74 2kg1A4 PHE 335 HB2 0.06 -0.06 -0.31 -0.04 3.15 2.80 2kg1A4 PHE 335 HB3 -0.01 0.04 -0.30 -0.04 3.06 2.75 2kg1A4 PHE 335 HD2 0.01 -0.07 -0.51 -0.04 7.28 6.67 2kg1A4 PHE 335 HE2 0.09 0.02 -0.25 -0.04 7.38 7.20 2kg1A4 PHE 335 HZ 0.37 0.05 -0.18 -0.04 7.32 7.51 2kg1A4 ALA 336 H 0.14 0.20 0.07 -0.55 8.40 8.26 2kg1A4 ALA 336 HA 0.07 0.11 0.78 -0.75 4.34 4.55 2kg1A4 ALA 336 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 2kg1A4 THR 337 H 0.07 0.26 0.05 -0.55 8.28 8.11 2kg1A4 THR 337 HA -0.85 0.12 0.21 -0.75 4.39 3.12 2kg1A4 THR 337 HB -0.18 -0.03 0.15 -0.04 4.32 4.22 2kg1A4 THR 337 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.05 2kg1A4 HIS 338 H -0.52 0.23 0.06 -0.55 8.41 7.63 2kg1A4 HIS 338 HA -0.22 0.10 0.30 -0.75 4.63 4.05 2kg1A4 HIS 338 HB2 -0.07 0.23 -0.30 -0.04 3.26 3.08 2kg1A4 HIS 338 HB3 -0.11 -0.00 -0.03 -0.04 3.20 3.01 2kg1A4 HIS 338 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.81 2kg1A4 HIS 338 HE1 -0.02 0.10 -0.08 -0.04 7.75 7.71 2kg1A4 GLU 339 H -0.13 0.06 -0.34 -0.55 8.60 7.65 2kg1A4 GLU 339 HA -0.13 0.12 0.40 -0.75 4.29 3.92 2kg1A4 GLU 339 HB2 -0.06 0.03 0.06 -0.04 2.09 2.08 2kg1A4 GLU 339 HB3 -0.05 0.08 -0.02 -0.04 1.99 1.96 2kg1A4 GLU 339 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.32 2kg1A4 GLU 339 HG3 -0.03 -0.13 0.03 -0.04 2.34 2.17 2kg1A4 GLU 340 H -0.08 0.31 -0.17 -0.55 8.60 8.12 2kg1A4 GLU 340 HA -0.00 0.12 0.55 -0.75 4.29 4.20 2kg1A4 GLU 340 HB2 0.05 0.10 0.15 -0.04 2.09 2.35 2kg1A4 GLU 340 HB3 0.19 -0.02 -0.04 -0.04 1.99 2.08 2kg1A4 GLU 340 HG2 0.39 0.01 -0.08 -0.04 2.34 2.61 2kg1A4 GLU 340 HG3 0.11 0.02 0.04 -0.04 2.34 2.48 2kg1A4 ALA 341 H -0.28 0.22 -0.52 -0.55 8.40 7.28 2kg1A4 ALA 341 HA -1.99 0.09 0.21 -0.75 4.34 1.89 2kg1A4 ALA 341 HB3 -0.47 0.03 -0.10 -0.04 1.41 0.83 2kg1A4 VAL 342 H -0.44 0.51 -0.21 -0.55 8.24 7.55 2kg1A4 VAL 342 HA -0.26 0.06 0.59 -0.75 4.13 3.77 2kg1A4 VAL 342 HB -0.18 0.02 0.09 -0.04 2.12 2.01 2kg1A4 VAL 342 HG13 -0.53 0.03 0.02 -0.04 0.97 0.45 2kg1A4 VAL 342 HG23 -0.19 0.03 -0.00 -0.04 0.95 0.74 2kg1A4 ALA 343 H -0.18 0.18 -0.61 -0.55 8.40 7.25 2kg1A4 ALA 343 HA -0.07 0.08 0.48 -0.75 4.34 4.07 2kg1A4 ALA 343 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2kg1A4 ALA 344 H -0.15 0.18 -0.68 -0.55 8.40 7.21 2kg1A4 ALA 344 HA 0.01 0.22 0.78 -0.75 4.34 4.59 2kg1A4 ALA 344 HB3 0.33 0.01 -0.08 -0.04 1.41 1.63 2kg1A4 MET 345 H -0.16 0.11 -0.25 -0.55 8.47 7.62 2kg1A4 MET 345 HA -0.15 0.05 0.59 -0.75 4.52 4.25 2kg1A4 MET 345 HB2 -0.18 0.06 0.14 -0.04 2.15 2.14 2kg1A4 MET 345 HB3 -0.14 0.09 0.27 -0.04 2.03 2.21 2kg1A4 MET 345 HG2 -0.10 -0.02 0.12 -0.04 2.63 2.59 2kg1A4 MET 345 HG3 -0.13 -0.02 0.14 -0.04 2.56 2.51 2kg1A4 MET 345 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.88 2kg1A4 SER 346 H -0.15 0.66 -0.49 -0.55 8.46 7.93 2kg1A4 SER 346 HA -0.09 0.12 0.76 -0.75 4.49 4.53 2kg1A4 SER 346 HB2 -0.09 0.10 -0.09 -0.04 3.95 3.83 2kg1A4 SER 346 HB3 -0.07 -0.04 0.13 -0.04 3.93 3.91 2kg1A4 LYS 347 H -0.18 0.12 0.09 -0.55 8.42 7.90 2kg1A4 LYS 347 HA -0.10 0.12 0.69 -0.75 4.32 4.27 2kg1A4 LYS 347 HB2 -0.44 0.10 0.07 -0.04 1.87 1.56 2kg1A4 LYS 347 HB3 -0.26 0.00 0.16 -0.04 1.79 1.66 2kg1A4 LYS 347 HG2 -0.21 -0.08 -0.48 -0.04 1.46 0.65 2kg1A4 LYS 347 HG3 -0.41 0.20 -0.02 -0.04 1.46 1.18 2kg1A4 LYS 347 HD2 -0.08 -0.01 0.07 -0.04 1.69 1.63 2kg1A4 LYS 347 HD3 -0.08 0.03 0.23 -0.04 1.68 1.81 2kg1A4 LYS 347 HE2 -0.11 0.06 -0.01 -0.04 2.99 2.89 2kg1A4 LYS 347 HE3 -0.04 -0.09 0.03 -0.04 2.99 2.85 2kg1A4 ASP 348 H -0.13 0.12 -0.02 -0.55 8.40 7.82 2kg1A4 ASP 348 HA -0.15 0.19 0.41 -0.75 4.63 4.33 2kg1A4 ASP 348 HB2 -0.25 0.04 0.11 -0.04 2.71 2.57 2kg1A4 ASP 348 HB3 -0.18 -0.00 0.12 -0.04 2.70 2.60 2kg1A4 ARG 349 H -0.01 -0.03 -0.32 -0.55 8.46 7.54 2kg1A4 ARG 349 HA 0.08 0.28 0.73 -0.75 4.34 4.68 2kg1A4 ARG 349 HB2 0.41 0.05 0.15 -0.04 1.90 2.47 2kg1A4 ARG 349 HB3 0.12 0.02 -0.09 -0.04 1.80 1.80 2kg1A4 ARG 349 HG2 0.04 -0.07 -0.10 -0.04 1.67 1.50 2kg1A4 ARG 349 HG3 0.11 -0.01 0.01 -0.04 1.67 1.74 2kg1A4 ARG 349 HD2 0.17 0.01 -0.04 -0.04 3.22 3.33 2kg1A4 ARG 349 HD3 0.02 -0.03 -0.12 -0.04 3.22 3.04 2kg1A4 ALA 350 H 0.05 0.37 -0.02 -0.55 8.40 8.25 2kg1A4 ALA 350 HA 0.07 -0.04 0.43 -0.75 4.34 4.05 2kg1A4 ALA 350 HB3 0.05 -0.00 0.14 -0.04 1.41 1.56 2kg1A4 ASN 351 H 0.07 0.03 0.15 -0.55 8.53 8.23 2kg1A4 ASN 351 HA 0.04 0.15 0.63 -0.75 4.76 4.83 2kg1A4 ASN 351 HB2 0.04 0.01 0.07 -0.04 2.88 2.96 2kg1A4 ASN 351 HB3 0.05 0.04 0.02 -0.04 2.79 2.86 2kg1A4 ASN 351 HD21 0.03 0.04 -0.09 -0.04 7.03 6.96 2kg1A4 ASN 351 HD22 0.02 0.06 -0.17 -0.04 7.74 7.62 2kg1A4 MET 352 H -0.06 -0.15 0.27 -0.55 8.47 7.98 2kg1A4 MET 352 HA 0.01 0.23 0.68 -0.75 4.52 4.69 2kg1A4 MET 352 HB2 -0.73 0.19 -0.20 -0.04 2.15 1.37 2kg1A4 MET 352 HB3 -0.37 -0.14 0.04 -0.04 2.03 1.52 2kg1A4 MET 352 HG2 -0.33 -0.06 -0.19 -0.04 2.63 2.01 2kg1A4 MET 352 HG3 -0.65 0.09 0.06 -0.04 2.56 2.02 2kg1A4 MET 352 HE3 -0.19 -0.00 -0.22 -0.04 2.10 1.65 2kg1A4 GLN 353 H -0.09 -0.19 0.26 -0.55 8.47 7.90 2kg1A4 GLN 353 HA 0.01 0.19 0.53 -0.75 4.36 4.33 2kg1A4 GLN 353 HB2 0.11 0.02 0.01 -0.04 2.15 2.25 2kg1A4 GLN 353 HB3 -0.00 0.19 0.11 -0.04 2.02 2.27 2kg1A4 GLN 353 HG2 -0.15 -0.06 -0.22 -0.04 2.40 1.93 2kg1A4 GLN 353 HG3 -0.08 -0.11 0.07 -0.04 2.39 2.23 2kg1A4 GLN 353 HE21 -0.08 0.14 -0.11 -0.04 6.97 6.88 2kg1A4 GLN 353 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.54 2kg1A4 HIS 354 H -0.17 -0.04 0.29 -0.55 8.41 7.94 2kg1A4 HIS 354 HA -0.01 0.18 0.60 -0.75 4.63 4.64 2kg1A4 HIS 354 HB2 -0.02 0.03 0.18 -0.04 3.26 3.41 2kg1A4 HIS 354 HB3 -0.03 0.11 -0.30 -0.04 3.20 2.94 2kg1A4 HIS 354 HD2 -0.05 -0.02 -0.09 -0.04 6.97 6.76 2kg1A4 HIS 354 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.60 2kg1A4 ARG 355 H -0.21 -0.12 0.32 -0.55 8.46 7.91 2kg1A4 ARG 355 HA -0.08 0.19 0.72 -0.75 4.34 4.41 2kg1A4 ARG 355 HB2 -0.46 -0.08 0.01 -0.04 1.90 1.32 2kg1A4 ARG 355 HB3 -0.24 0.09 -0.05 -0.04 1.80 1.56 2kg1A4 ARG 355 HG2 -0.14 0.01 0.08 -0.04 1.67 1.58 2kg1A4 ARG 355 HG3 -0.48 0.07 -0.27 -0.04 1.67 0.95 2kg1A4 ARG 355 HD2 -0.16 -0.03 -0.03 -0.04 3.22 2.96 2kg1A4 ARG 355 HD3 -0.40 -0.03 -0.04 -0.04 3.22 2.70 2kg1A4 TYR 356 H 0.09 0.16 0.06 -0.55 8.29 8.06 2kg1A4 TYR 356 HA -0.04 0.14 0.52 -0.75 4.56 4.42 2kg1A4 TYR 356 HB2 -0.02 0.19 0.06 -0.04 3.06 3.25 2kg1A4 TYR 356 HB3 -0.03 -0.11 0.08 -0.04 2.98 2.88 2kg1A4 TYR 356 HD2 -0.01 0.17 0.08 -0.04 7.15 7.35 2kg1A4 TYR 356 HE2 0.01 -0.03 0.01 -0.04 6.85 6.81 2kg1A4 ILE 357 H -0.12 0.22 -0.11 -0.55 8.25 7.69 2kg1A4 ILE 357 HA -0.22 -0.08 0.37 -0.75 4.18 3.49 2kg1A4 ILE 357 HB -0.28 0.05 -0.05 -0.04 1.89 1.57 2kg1A4 ILE 357 HG12 -0.37 -0.03 -0.16 -0.04 1.49 0.89 2kg1A4 ILE 357 HG13 -0.21 -0.11 -0.33 -0.04 1.21 0.52 2kg1A4 ILE 357 HG23 -0.15 0.03 -0.18 -0.04 0.93 0.58 2kg1A4 ILE 357 HD13 -0.27 -0.03 -0.15 -0.04 0.88 0.39 2kg1A4 GLU 358 H -0.05 0.51 0.37 -0.55 8.60 8.89 2kg1A4 GLU 358 HA 0.03 0.26 0.86 -0.75 4.29 4.69 2kg1A4 GLU 358 HB2 0.06 0.06 0.17 -0.04 2.09 2.35 2kg1A4 GLU 358 HB3 -0.07 0.15 -0.12 -0.04 1.99 1.91 2kg1A4 GLU 358 HG2 -0.17 -0.00 -0.07 -0.04 2.34 2.06 2kg1A4 GLU 358 HG3 -0.12 -0.01 -0.04 -0.04 2.34 2.13 2kg1A4 LEU 359 H 0.01 0.78 0.33 -0.55 8.37 8.95 2kg1A4 LEU 359 HA 0.22 0.05 0.65 -0.75 4.35 4.51 2kg1A4 LEU 359 HB2 0.32 0.08 0.07 -0.04 1.64 2.07 2kg1A4 LEU 359 HB3 0.17 -0.01 -0.02 -0.04 1.64 1.74 2kg1A4 LEU 359 HG -1.29 0.00 -0.13 -0.04 1.64 0.18 2kg1A4 LEU 359 HD13 -0.20 -0.01 -0.25 -0.04 0.93 0.43 2kg1A4 LEU 359 HD23 -0.18 -0.01 -0.16 -0.04 0.89 0.51 2kg1A4 PHE 360 H 0.33 0.38 0.15 -0.55 8.34 8.65 2kg1A4 PHE 360 HA 0.07 0.14 0.96 -0.75 4.62 5.04 2kg1A4 PHE 360 HB2 0.12 -0.03 -0.17 -0.04 3.15 3.03 2kg1A4 PHE 360 HB3 0.19 0.01 0.01 -0.04 3.06 3.23 2kg1A4 PHE 360 HD2 0.07 0.03 -0.03 -0.04 7.28 7.31 2kg1A4 PHE 360 HE2 0.05 -0.00 0.00 -0.04 7.38 7.39 2kg1A4 PHE 360 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 2kg1A4 LEU 361 H 0.21 0.14 0.19 -0.55 8.37 8.36 2kg1A4 LEU 361 HA 0.09 0.01 0.33 -0.75 4.35 4.03 2kg1A4 LEU 361 HB2 0.11 0.01 0.21 -0.04 1.64 1.93 2kg1A4 LEU 361 HB3 0.15 0.04 0.06 -0.04 1.64 1.86 2kg1A4 LEU 361 HG -0.02 0.03 0.01 -0.04 1.64 1.62 2kg1A4 LEU 361 HD13 0.08 0.01 0.02 -0.04 0.93 1.00 2kg1A4 LEU 361 HD23 0.10 -0.01 0.04 -0.04 0.89 0.98 2kg1A4 ASN 362 H 0.04 0.31 0.28 -0.55 8.53 8.62 2kg1A4 ASN 362 HA 0.01 0.13 0.64 -0.75 4.76 4.78 2kg1A4 ASN 362 HB2 -0.72 0.07 -0.12 -0.04 2.88 2.08 2kg1A4 ASN 362 HB3 -0.25 -0.08 -0.38 -0.04 2.79 2.04 2kg1A4 ASN 362 HD21 -0.18 -0.05 -0.12 -0.04 7.03 6.63 2kg1A4 ASN 362 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 2kg1A4 SER 363 H 0.09 0.23 0.14 -0.55 8.46 8.38 2kg1A4 SER 363 HA 0.05 0.13 0.51 -0.75 4.49 4.43 2kg1A4 SER 363 HB2 0.33 0.00 0.21 -0.04 3.95 4.45 2kg1A4 SER 363 HB3 0.17 -0.10 0.02 -0.04 3.93 3.97 2kg1A4 THR 364 H 0.10 0.29 0.22 -0.55 8.28 8.34 2kg1A4 THR 364 HA -0.55 0.08 0.56 -0.75 4.39 3.73 2kg1A4 THR 364 HB -0.08 0.06 -0.08 -0.04 4.32 4.18 2kg1A4 THR 364 HG23 -0.05 0.06 -0.05 -0.04 1.22 1.14 2kg1A4 THR 365 H -0.51 0.13 0.14 -0.55 8.28 7.49 2kg1A4 THR 365 HA -0.00 -0.12 0.47 -0.75 4.39 3.98 2kg1A4 THR 365 HB -0.04 -0.01 0.11 -0.04 4.32 4.35 2kg1A4 THR 365 HG23 -0.09 0.01 0.03 -0.04 1.22 1.13 2kg1A4 GLY 366 H 0.07 0.09 0.27 -0.55 8.43 8.31 2kg1A4 GLY 366 HA2 0.03 0.16 0.56 -0.51 4.01 4.25 2kg1A4 GLY 366 HA3 0.09 0.09 0.52 -0.51 4.01 4.20 2kg1A4 ALA 367 H 0.06 0.32 0.26 -0.55 8.40 8.49 2kg1A4 ALA 367 HA 0.09 0.11 0.87 -0.75 4.34 4.65 2kg1A4 ALA 367 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2kg1A4 SER 368 H 0.05 0.13 0.23 -0.55 8.46 8.33 2kg1A4 SER 368 HA 0.04 0.14 0.69 -0.75 4.49 4.61 2kg1A4 SER 368 HB2 0.07 -0.04 0.07 -0.04 3.95 4.01 2kg1A4 SER 368 HB3 0.07 0.24 0.24 -0.04 3.93 4.44 2kg1A4 ASN 369 H 0.01 0.10 0.19 -0.55 8.53 8.28 2kg1A4 ASN 369 HA 0.00 0.16 0.64 -0.75 4.76 4.80 2kg1A4 ASN 369 HB2 0.01 0.13 -0.10 -0.04 2.88 2.88 2kg1A4 ASN 369 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2kg1A4 ASN 369 HD21 0.01 0.09 0.13 -0.04 7.03 7.22 2kg1A4 ASN 369 HD22 0.01 -0.00 0.05 -0.04 7.74 7.75 2kg1A4 GLY 370 H 0.01 0.31 0.20 -0.55 8.43 8.40 2kg1A4 GLY 370 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 2kg1A4 GLY 370 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 2kg1A4 ALA 371 H 0.12 0.16 0.17 -0.55 8.40 8.31 2kg1A4 ALA 371 HA 0.07 0.14 0.56 -0.75 4.34 4.36 2kg1A4 ALA 371 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 2kg1A4 TYR 372 H 0.19 0.14 -0.27 -0.55 8.29 7.80 2kg1A4 TYR 372 HA 0.01 0.16 0.41 -0.75 4.56 4.38 2kg1A4 TYR 372 HB2 0.01 -0.11 0.17 -0.04 3.06 3.09 2kg1A4 TYR 372 HB3 0.01 0.17 -0.26 -0.04 2.98 2.86 2kg1A4 TYR 372 HD2 0.01 -0.10 -0.03 -0.04 7.15 6.99 2kg1A4 TYR 372 HE2 0.00 0.05 -0.11 -0.04 6.85 6.76 2kg1A4 SER 373 H -0.02 0.04 0.14 -0.55 8.46 8.07 2kg1A4 SER 373 HA -0.45 0.14 0.59 -0.75 4.49 4.02 2kg1A4 SER 373 HB2 -0.11 0.10 -0.36 -0.04 3.95 3.54 2kg1A4 SER 373 HB3 -0.07 -0.05 -0.17 -0.04 3.93 3.60 2kg1A4 SER 374 H 0.04 0.05 0.12 -0.55 8.46 8.12 2kg1A4 SER 374 HA 0.03 0.08 0.20 -0.75 4.49 4.04 2kg1A4 SER 374 HB2 0.18 -0.06 0.15 -0.04 3.95 4.18 2kg1A4 SER 374 HB3 0.30 0.05 0.03 -0.04 3.93 4.26 2kg1A4 GLN 375 H -0.15 -0.11 -0.56 -0.55 8.47 7.11 2kg1A4 GLN 375 HA 0.00 0.22 0.57 -0.75 4.36 4.40 2kg1A4 GLN 375 HB2 0.11 0.05 -0.38 -0.04 2.15 1.89 2kg1A4 GLN 375 HB3 0.12 -0.00 -0.11 -0.04 2.02 1.99 2kg1A4 GLN 375 HG2 0.05 0.02 -0.03 -0.04 2.40 2.41 2kg1A4 GLN 375 HG3 0.03 -0.11 0.10 -0.04 2.39 2.37 2kg1A4 GLN 375 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 2kg1A4 GLN 375 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 2kg1A4 VAL 376 H -0.20 0.12 -0.13 -0.55 8.24 7.49 2kg1A4 VAL 376 HA -0.07 0.18 0.42 -0.75 4.13 3.91 2kg1A4 VAL 376 HB -0.11 0.04 0.20 -0.04 2.12 2.21 2kg1A4 VAL 376 HG13 -0.50 -0.03 -0.07 -0.04 0.97 0.33 2kg1A4 VAL 376 HG23 -0.16 0.04 0.04 -0.04 0.95 0.83 2kg1A4 MET 377 H -0.05 0.03 -0.97 -0.55 8.47 6.94 2kg1A4 MET 377 HA -0.02 0.29 0.89 -0.75 4.52 4.92 2kg1A4 MET 377 HB2 -0.05 -0.01 -0.05 -0.04 2.15 2.00 2kg1A4 MET 377 HB3 -0.05 0.03 0.13 -0.04 2.03 2.10 2kg1A4 MET 377 HG2 -0.07 0.04 -0.02 -0.04 2.63 2.54 2kg1A4 MET 377 HG3 -0.09 -0.14 -0.36 -0.04 2.56 1.93 2kg1A4 MET 377 HE3 -0.16 0.01 0.05 -0.04 2.10 1.95 2kg1A4 GLN 378 H -0.02 0.26 0.06 -0.55 8.47 8.23 2kg1A4 GLN 378 HA -0.01 0.18 0.74 -0.75 4.36 4.52 2kg1A4 GLN 378 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 2kg1A4 GLN 378 HB3 -0.00 -0.00 0.18 -0.04 2.02 2.15 2kg1A4 GLN 378 HG2 -0.02 -0.13 -0.49 -0.04 2.40 1.72 2kg1A4 GLN 378 HG3 -0.00 0.00 -0.04 -0.04 2.39 2.31 2kg1A4 GLN 378 HE21 -0.02 -0.05 -0.07 -0.04 6.97 6.79 2kg1A4 GLN 378 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 2kg1A4 GLY 379 H -0.01 0.20 0.11 -0.55 8.43 8.19 2kg1A4 GLY 379 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 2kg1A4 GLY 379 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 2kg1A4 MET 380 H 0.01 -0.07 0.17 -0.55 8.47 8.04 2kg1A4 MET 380 HA 0.02 0.17 0.60 -0.75 4.52 4.56 2kg1A4 MET 380 HB2 0.01 0.06 -0.29 -0.04 2.15 1.89 2kg1A4 MET 380 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.92 2kg1A4 MET 380 HG2 0.01 -0.00 0.12 -0.04 2.63 2.72 2kg1A4 MET 380 HG3 0.01 0.03 0.12 -0.04 2.56 2.69 2kg1A4 MET 380 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 2kg1A4 GLY 381 H 0.02 -0.13 0.08 -0.55 8.43 7.86 2kg1A4 GLY 381 HA2 0.02 0.13 0.23 -0.51 4.01 3.88 2kg1A4 GLY 381 HA3 0.01 0.13 0.21 -0.51 4.01 3.86