============================================================================= 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 -22.833 -1.152 -17.431 -99.200 -91.000 HIS 13 0.900 -3.243 8.660 -7.009 -99.200 -91.000 HIS 16 0.900 2.997 -3.069 -5.363 -99.200 -91.000 TYR 22 0.840 5.256 -16.294 6.213 -99.200 -91.000 TYR 30 0.840 -6.490 0.034 9.321 -99.200 -91.000 PHE 32 1.000 4.632 -0.097 8.288 -99.200 -91.000 PHE 33 1.000 2.241 1.991 4.044 -99.200 -91.000 HIS 42 0.900 -6.133 -6.437 -2.139 -99.200 -91.000 PHE 59 1.000 -0.961 5.056 1.250 -99.200 -91.000 HIS 62 0.900 2.579 10.849 -5.648 -99.200 -91.000 HIS 78 0.900 8.335 -9.134 15.412 -99.200 -91.000 TYR 80 0.840 14.735 -5.745 5.872 -99.200 -91.000 PHE 84 1.000 10.542 -1.041 -4.081 -99.200 -91.000 TYR 96 0.840 -15.993 5.312 -11.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg1A12 GLY 277 H 0.01 0.03 0.08 -0.55 8.43 8.00 2kg1A12 GLY 277 HA2 0.01 -0.11 0.23 -0.51 4.01 3.64 2kg1A12 GLY 277 HA3 0.01 0.00 0.17 -0.51 4.01 3.68 2kg1A12 ASP 278 H 0.01 -0.00 0.16 -0.55 8.40 8.03 2kg1A12 ASP 278 HA 0.01 0.18 0.64 -0.75 4.63 4.70 2kg1A12 ASP 278 HB2 0.01 0.08 -0.20 -0.04 2.71 2.55 2kg1A12 ASP 278 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.61 2kg1A12 SER 279 H 0.02 0.05 0.21 -0.55 8.46 8.19 2kg1A12 SER 279 HA 0.01 0.18 0.64 -0.75 4.49 4.56 2kg1A12 SER 279 HB2 0.01 0.04 0.14 -0.04 3.95 4.09 2kg1A12 SER 279 HB3 0.01 0.10 -0.14 -0.04 3.93 3.85 2kg1A12 GLU 280 H 0.02 0.29 0.20 -0.55 8.60 8.56 2kg1A12 GLU 280 HA 0.07 0.09 0.68 -0.75 4.29 4.38 2kg1A12 GLU 280 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 2kg1A12 GLU 280 HB3 0.06 0.05 0.11 -0.04 1.99 2.18 2kg1A12 GLU 280 HG2 0.03 -0.08 -0.53 -0.04 2.34 1.71 2kg1A12 GLU 280 HG3 0.03 0.05 -0.07 -0.04 2.34 2.31 2kg1A12 PHE 281 H 0.20 0.13 0.14 -0.55 8.34 8.26 2kg1A12 PHE 281 HA -0.01 0.05 0.40 -0.75 4.62 4.30 2kg1A12 PHE 281 HB2 -0.01 -0.00 0.13 -0.04 3.15 3.23 2kg1A12 PHE 281 HB3 -0.01 0.03 0.03 -0.04 3.06 3.07 2kg1A12 PHE 281 HD2 -0.01 -0.04 -0.05 -0.04 7.28 7.14 2kg1A12 PHE 281 HE2 -0.03 -0.03 0.00 -0.04 7.38 7.28 2kg1A12 PHE 281 HZ -0.03 -0.02 0.04 -0.04 7.32 7.27 2kg1A12 THR 282 H -0.94 0.25 0.25 -0.55 8.28 7.29 2kg1A12 THR 282 HA -0.14 -0.05 0.61 -0.75 4.39 4.06 2kg1A12 THR 282 HB -0.13 -0.02 0.14 -0.04 4.32 4.26 2kg1A12 THR 282 HG23 -0.07 0.06 -0.19 -0.04 1.22 0.98 2kg1A12 VAL 283 H -0.14 0.25 0.26 -0.55 8.24 8.06 2kg1A12 VAL 283 HA -0.24 0.18 0.76 -0.75 4.13 4.07 2kg1A12 VAL 283 HB -0.09 -0.09 0.07 -0.04 2.12 1.97 2kg1A12 VAL 283 HG13 -0.33 0.02 -0.00 -0.04 0.97 0.62 2kg1A12 VAL 283 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.62 2kg1A12 GLN 284 H -0.15 0.28 0.21 -0.55 8.47 8.27 2kg1A12 GLN 284 HA -0.04 0.15 0.76 -0.75 4.36 4.48 2kg1A12 GLN 284 HB2 -0.07 -0.01 0.01 -0.04 2.15 2.03 2kg1A12 GLN 284 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 2kg1A12 GLN 284 HG2 -0.05 0.09 0.01 -0.04 2.40 2.42 2kg1A12 GLN 284 HG3 -0.09 -0.13 -0.54 -0.04 2.39 1.59 2kg1A12 GLN 284 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 2kg1A12 GLN 284 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 2kg1A12 SER 285 H -0.01 0.34 0.21 -0.55 8.46 8.46 2kg1A12 SER 285 HA -0.01 0.13 0.51 -0.75 4.49 4.37 2kg1A12 SER 285 HB2 0.02 0.13 -0.21 -0.04 3.95 3.86 2kg1A12 SER 285 HB3 0.12 0.06 -0.07 -0.04 3.93 4.00 2kg1A12 THR 286 H 0.01 0.04 0.19 -0.55 8.28 7.98 2kg1A12 THR 286 HA -0.02 0.22 0.69 -0.75 4.39 4.53 2kg1A12 THR 286 HB -0.02 -0.00 0.02 -0.04 4.32 4.27 2kg1A12 THR 286 HG23 -0.03 0.02 0.10 -0.04 1.22 1.27 2kg1A12 THR 287 H 0.03 -0.12 0.12 -0.55 8.28 7.76 2kg1A12 THR 287 HA -0.04 0.17 0.61 -0.75 4.39 4.37 2kg1A12 THR 287 HB 0.03 -0.06 -0.13 -0.04 4.32 4.13 2kg1A12 THR 287 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 2kg1A12 GLY 288 H -0.19 0.44 0.50 -0.55 8.43 8.63 2kg1A12 GLY 288 HA2 0.07 -0.07 0.38 -0.51 4.01 3.88 2kg1A12 GLY 288 HA3 -0.03 0.10 0.43 -0.51 4.01 4.00 2kg1A12 HIS 289 H 0.15 0.42 0.16 -0.55 8.41 8.59 2kg1A12 HIS 289 HA 0.04 0.17 0.93 -0.75 4.63 5.02 2kg1A12 HIS 289 HB2 0.09 0.16 -0.25 -0.04 3.26 3.22 2kg1A12 HIS 289 HB3 0.11 -0.04 -0.19 -0.04 3.20 3.04 2kg1A12 HIS 289 HD2 0.09 0.02 -0.01 -0.04 6.97 7.03 2kg1A12 HIS 289 HE1 0.02 -0.04 -0.44 -0.04 7.75 7.26 2kg1A12 CYS 290 H 0.10 0.33 0.17 -0.55 8.50 8.54 2kg1A12 CYS 290 HA 0.08 0.05 0.99 -0.75 4.58 4.94 2kg1A12 CYS 290 HB2 -0.09 0.12 0.22 -0.04 2.97 3.17 2kg1A12 CYS 290 HB3 -0.03 -0.02 -0.11 -0.04 2.97 2.78 2kg1A12 VAL 291 H -0.04 0.71 0.36 -0.55 8.24 8.72 2kg1A12 VAL 291 HA -0.00 0.13 0.68 -0.75 4.13 4.19 2kg1A12 VAL 291 HB 0.22 -0.03 -0.11 -0.04 2.12 2.15 2kg1A12 VAL 291 HG13 0.39 0.05 -0.28 -0.04 0.97 1.09 2kg1A12 VAL 291 HG23 0.20 -0.05 -0.31 -0.04 0.95 0.74 2kg1A12 HIS 292 H 0.19 0.55 0.29 -0.55 8.41 8.89 2kg1A12 HIS 292 HA 0.14 0.14 1.06 -0.75 4.63 5.22 2kg1A12 HIS 292 HB2 0.15 -0.00 0.12 -0.04 3.26 3.49 2kg1A12 HIS 292 HB3 0.09 0.03 0.14 -0.04 3.20 3.43 2kg1A12 HIS 292 HD2 0.07 0.02 0.03 -0.04 6.97 7.04 2kg1A12 HIS 292 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2kg1A12 MET 293 H 0.22 0.51 0.33 -0.55 8.47 8.98 2kg1A12 MET 293 HA 0.17 0.21 0.99 -0.75 4.52 5.13 2kg1A12 MET 293 HB2 0.35 0.00 -0.27 -0.04 2.15 2.19 2kg1A12 MET 293 HB3 0.18 -0.08 -0.19 -0.04 2.03 1.90 2kg1A12 MET 293 HG2 -0.03 -0.07 -0.20 -0.04 2.63 2.29 2kg1A12 MET 293 HG3 0.01 0.22 0.08 -0.04 2.56 2.83 2kg1A12 MET 293 HE3 -0.70 0.00 -0.12 -0.04 2.10 1.24 2kg1A12 ARG 294 H 0.00 0.79 0.41 -0.55 8.46 9.10 2kg1A12 ARG 294 HA -0.05 0.07 0.76 -0.75 4.34 4.37 2kg1A12 ARG 294 HB2 -0.03 0.04 -0.02 -0.04 1.90 1.85 2kg1A12 ARG 294 HB3 -0.05 -0.05 0.15 -0.04 1.80 1.81 2kg1A12 ARG 294 HG2 0.00 0.07 0.05 -0.04 1.67 1.75 2kg1A12 ARG 294 HG3 0.05 -0.09 -0.47 -0.04 1.67 1.12 2kg1A12 ARG 294 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 2kg1A12 ARG 294 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2kg1A12 GLY 295 H -0.13 0.20 0.11 -0.55 8.43 8.06 2kg1A12 GLY 295 HA2 -0.16 0.05 0.27 -0.51 4.01 3.66 2kg1A12 GLY 295 HA3 -0.19 0.17 0.73 -0.51 4.01 4.20 2kg1A12 LEU 296 H -0.16 -0.00 -0.42 -0.55 8.37 7.24 2kg1A12 LEU 296 HA -0.15 0.03 0.32 -0.75 4.35 3.80 2kg1A12 LEU 296 HB2 -0.14 0.02 0.02 -0.04 1.64 1.50 2kg1A12 LEU 296 HB3 -0.12 0.11 -0.09 -0.04 1.64 1.50 2kg1A12 LEU 296 HG -0.17 -0.06 -0.14 -0.04 1.64 1.24 2kg1A12 LEU 296 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 2kg1A12 LEU 296 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.49 2kg1A12 PRO 297 HA -0.10 0.10 0.42 -0.51 4.44 4.35 2kg1A12 PRO 297 HB2 -0.00 -0.08 -0.09 -0.04 2.28 2.07 2kg1A12 PRO 297 HB3 0.08 0.06 0.05 -0.04 2.02 2.16 2kg1A12 PRO 297 HG2 0.13 0.03 0.00 -0.04 2.03 2.15 2kg1A12 PRO 297 HG3 0.21 0.09 0.05 -0.04 2.03 2.33 2kg1A12 PRO 297 HD2 -0.06 0.03 0.15 -0.04 3.68 3.76 2kg1A12 PRO 297 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 2kg1A12 TYR 298 H 0.06 0.15 0.09 -0.55 8.29 8.04 2kg1A12 TYR 298 HA -0.01 0.15 0.37 -0.75 4.56 4.31 2kg1A12 TYR 298 HB2 0.00 -0.02 0.08 -0.04 3.06 3.08 2kg1A12 TYR 298 HB3 -0.00 0.02 0.14 -0.04 2.98 3.10 2kg1A12 TYR 298 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.04 2kg1A12 TYR 298 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 2kg1A12 LYS 299 H 0.01 0.10 -1.35 -0.55 8.42 6.63 2kg1A12 LYS 299 HA 0.03 0.16 0.58 -0.75 4.32 4.33 2kg1A12 LYS 299 HB2 0.05 0.00 -0.31 -0.04 1.87 1.56 2kg1A12 LYS 299 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.67 2kg1A12 LYS 299 HG2 -0.00 -0.02 0.13 -0.04 1.46 1.53 2kg1A12 LYS 299 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 2kg1A12 LYS 299 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 2kg1A12 LYS 299 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2kg1A12 LYS 299 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2kg1A12 LYS 299 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2kg1A12 ALA 300 H -0.03 0.47 0.10 -0.55 8.40 8.39 2kg1A12 ALA 300 HA -0.05 0.14 0.78 -0.75 4.34 4.45 2kg1A12 ALA 300 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 2kg1A12 THR 301 H -0.06 0.18 0.16 -0.55 8.28 8.01 2kg1A12 THR 301 HA -0.03 0.30 0.79 -0.75 4.39 4.69 2kg1A12 THR 301 HB -0.01 -0.16 0.09 -0.04 4.32 4.21 2kg1A12 THR 301 HG23 -0.01 0.06 -0.13 -0.04 1.22 1.10 2kg1A12 GLU 302 H 0.00 0.29 0.15 -0.55 8.60 8.49 2kg1A12 GLU 302 HA 0.04 0.04 0.47 -0.75 4.29 4.09 2kg1A12 GLU 302 HB2 0.14 -0.01 0.14 -0.04 2.09 2.31 2kg1A12 GLU 302 HB3 0.04 0.13 0.14 -0.04 1.99 2.26 2kg1A12 GLU 302 HG2 0.06 -0.12 0.01 -0.04 2.34 2.25 2kg1A12 GLU 302 HG3 0.19 0.04 -0.26 -0.04 2.34 2.28 2kg1A12 ASN 303 H -0.01 0.08 -0.44 -0.55 8.53 7.60 2kg1A12 ASN 303 HA -0.11 0.10 0.35 -0.75 4.76 4.35 2kg1A12 ASN 303 HB2 -0.02 0.07 0.08 -0.04 2.88 2.98 2kg1A12 ASN 303 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 2kg1A12 ASN 303 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.88 2kg1A12 ASN 303 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.64 2kg1A12 ASP 304 H -0.14 0.28 -0.47 -0.55 8.40 7.52 2kg1A12 ASP 304 HA -0.22 0.25 0.78 -0.75 4.63 4.69 2kg1A12 ASP 304 HB2 -0.10 -0.04 -0.11 -0.04 2.71 2.42 2kg1A12 ASP 304 HB3 -0.10 0.01 -0.04 -0.04 2.70 2.54 2kg1A12 ILE 305 H -0.09 0.07 0.03 -0.55 8.25 7.71 2kg1A12 ILE 305 HA 0.16 0.11 0.47 -0.75 4.18 4.17 2kg1A12 ILE 305 HB 0.12 0.04 0.25 -0.04 1.89 2.26 2kg1A12 ILE 305 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.39 2kg1A12 ILE 305 HG13 -0.02 0.05 -0.16 -0.04 1.21 1.04 2kg1A12 ILE 305 HG23 0.39 0.02 -0.20 -0.04 0.93 1.10 2kg1A12 ILE 305 HD13 0.06 0.01 -0.06 -0.04 0.88 0.85 2kg1A12 TYR 306 H -0.05 0.40 -0.03 -0.55 8.29 8.05 2kg1A12 TYR 306 HA 0.15 0.06 0.44 -0.75 4.56 4.46 2kg1A12 TYR 306 HB2 0.01 0.17 -0.01 -0.04 3.06 3.19 2kg1A12 TYR 306 HB3 0.00 -0.12 0.05 -0.04 2.98 2.87 2kg1A12 TYR 306 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 2kg1A12 TYR 306 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.68 2kg1A12 ASN 307 H -0.01 0.04 -1.39 -0.55 8.53 6.62 2kg1A12 ASN 307 HA 0.09 0.24 0.65 -0.75 4.76 4.98 2kg1A12 ASN 307 HB2 -0.13 -0.01 -0.01 -0.04 2.88 2.69 2kg1A12 ASN 307 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.82 2kg1A12 ASN 307 HD21 -0.35 0.25 0.07 -0.04 7.03 6.95 2kg1A12 ASN 307 HD22 -0.22 -0.07 -0.06 -0.04 7.74 7.35 2kg1A12 PHE 308 H 0.27 0.24 0.00 -0.55 8.34 8.30 2kg1A12 PHE 308 HA -0.01 0.18 0.83 -0.75 4.62 4.86 2kg1A12 PHE 308 HB2 -0.05 -0.00 0.07 -0.04 3.15 3.13 2kg1A12 PHE 308 HB3 -0.02 0.02 0.21 -0.04 3.06 3.22 2kg1A12 PHE 308 HD2 -0.11 0.02 0.06 -0.04 7.28 7.21 2kg1A12 PHE 308 HE2 -0.53 0.09 -0.16 -0.04 7.38 6.74 2kg1A12 PHE 308 HZ -0.30 -0.03 -0.20 -0.04 7.32 6.75 2kg1A12 PHE 309 H 0.33 0.29 0.19 -0.55 8.34 8.59 2kg1A12 PHE 309 HA -0.46 0.07 0.51 -0.75 4.62 3.98 2kg1A12 PHE 309 HB2 0.16 0.05 0.14 -0.04 3.15 3.45 2kg1A12 PHE 309 HB3 0.19 -0.01 -0.08 -0.04 3.06 3.12 2kg1A12 PHE 309 HD2 0.18 0.15 -0.06 -0.04 7.28 7.51 2kg1A12 PHE 309 HE2 0.20 -0.06 -0.18 -0.04 7.38 7.30 2kg1A12 PHE 309 HZ 0.26 -0.03 -0.19 -0.04 7.32 7.31 2kg1A12 SER 310 H 0.18 0.24 -0.13 -0.55 8.46 8.21 2kg1A12 SER 310 HA 0.03 0.14 0.30 -0.75 4.49 4.21 2kg1A12 SER 310 HB2 0.15 -0.12 -0.32 -0.04 3.95 3.62 2kg1A12 SER 310 HB3 0.06 -0.11 0.00 -0.04 3.93 3.84 2kg1A12 PRO 311 HA 0.08 0.16 0.46 -0.51 4.44 4.63 2kg1A12 PRO 311 HB2 0.04 -0.02 0.06 -0.04 2.28 2.32 2kg1A12 PRO 311 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2kg1A12 PRO 311 HG2 0.03 -0.01 -0.04 -0.04 2.03 1.97 2kg1A12 PRO 311 HG3 0.02 0.03 0.03 -0.04 2.03 2.08 2kg1A12 PRO 311 HD2 0.03 0.13 0.17 -0.04 3.68 3.97 2kg1A12 PRO 311 HD3 0.03 0.16 0.10 -0.04 3.65 3.89 2kg1A12 LEU 312 H 0.10 -0.05 -0.70 -0.55 8.37 7.16 2kg1A12 LEU 312 HA 0.06 -0.08 0.38 -0.75 4.35 3.95 2kg1A12 LEU 312 HB2 0.17 0.02 -0.09 -0.04 1.64 1.70 2kg1A12 LEU 312 HB3 0.12 0.04 -0.09 -0.04 1.64 1.67 2kg1A12 LEU 312 HG 0.08 -0.07 0.02 -0.04 1.64 1.62 2kg1A12 LEU 312 HD13 0.03 0.00 -0.08 -0.04 0.93 0.85 2kg1A12 LEU 312 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 2kg1A12 ASN 313 H 0.02 -0.01 0.16 -0.55 8.53 8.16 2kg1A12 ASN 313 HA -0.02 0.19 0.41 -0.75 4.76 4.59 2kg1A12 ASN 313 HB2 -0.03 -0.08 0.13 -0.04 2.88 2.86 2kg1A12 ASN 313 HB3 -0.06 0.01 0.12 -0.04 2.79 2.82 2kg1A12 ASN 313 HD21 -0.01 -0.04 0.07 -0.04 7.03 7.00 2kg1A12 ASN 313 HD22 -0.00 0.03 0.04 -0.04 7.74 7.77 2kg1A12 PRO 314 HA -0.44 0.13 0.44 -0.51 4.44 4.06 2kg1A12 PRO 314 HB2 -0.76 -0.01 0.17 -0.04 2.28 1.64 2kg1A12 PRO 314 HB3 -1.86 0.11 0.11 -0.04 2.02 0.34 2kg1A12 PRO 314 HG2 -0.26 0.02 -0.05 -0.04 2.03 1.71 2kg1A12 PRO 314 HG3 -0.33 0.07 0.06 -0.04 2.03 1.79 2kg1A12 PRO 314 HD2 -0.14 0.07 0.18 -0.04 3.68 3.74 2kg1A12 PRO 314 HD3 -0.17 0.24 0.22 -0.04 3.65 3.89 2kg1A12 VAL 315 H -0.14 0.10 -0.85 -0.55 8.24 6.80 2kg1A12 VAL 315 HA -0.10 0.07 0.33 -0.75 4.13 3.68 2kg1A12 VAL 315 HB -0.06 0.03 0.14 -0.04 2.12 2.19 2kg1A12 VAL 315 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.86 2kg1A12 VAL 315 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 2kg1A12 ARG 316 H -0.16 0.11 -1.01 -0.55 8.46 6.84 2kg1A12 ARG 316 HA -0.16 0.37 0.74 -0.75 4.34 4.54 2kg1A12 ARG 316 HB2 -0.60 -0.26 -0.31 -0.04 1.90 0.70 2kg1A12 ARG 316 HB3 -0.30 0.03 -0.49 -0.04 1.80 0.99 2kg1A12 ARG 316 HG2 -0.21 0.02 -0.10 -0.04 1.67 1.34 2kg1A12 ARG 316 HG3 -0.32 -0.02 -0.25 -0.04 1.67 1.04 2kg1A12 ARG 316 HD2 -1.36 -0.08 -0.20 -0.04 3.22 1.55 2kg1A12 ARG 316 HD3 -0.32 -0.10 -0.17 -0.04 3.22 2.59 2kg1A12 VAL 317 H -0.09 0.16 0.11 -0.55 8.24 7.87 2kg1A12 VAL 317 HA -0.00 0.10 0.55 -0.75 4.13 4.03 2kg1A12 VAL 317 HB 0.11 0.01 0.09 -0.04 2.12 2.29 2kg1A12 VAL 317 HG13 0.22 0.02 0.07 -0.04 0.97 1.23 2kg1A12 VAL 317 HG23 0.06 0.01 0.09 -0.04 0.95 1.07 2kg1A12 HIS 318 H 0.10 0.37 0.46 -0.55 8.41 8.79 2kg1A12 HIS 318 HA 0.01 0.06 0.50 -0.75 4.63 4.45 2kg1A12 HIS 318 HB2 -0.01 0.12 -0.19 -0.04 3.26 3.13 2kg1A12 HIS 318 HB3 0.01 0.02 -0.10 -0.04 3.20 3.09 2kg1A12 HIS 318 HD2 0.00 0.05 0.12 -0.04 6.97 7.10 2kg1A12 HIS 318 HE1 0.02 -0.04 0.04 -0.04 7.75 7.73 2kg1A12 ILE 319 H -1.20 0.25 0.23 -0.55 8.25 6.97 2kg1A12 ILE 319 HA -0.10 0.19 1.09 -0.75 4.18 4.61 2kg1A12 ILE 319 HB -0.21 -0.03 0.04 -0.04 1.89 1.65 2kg1A12 ILE 319 HG12 -0.06 -0.11 -0.45 -0.04 1.49 0.83 2kg1A12 ILE 319 HG13 -0.05 -0.01 -0.05 -0.04 1.21 1.06 2kg1A12 ILE 319 HG23 -0.07 0.07 -0.00 -0.04 0.93 0.88 2kg1A12 ILE 319 HD13 -0.02 -0.04 0.11 -0.04 0.88 0.89 2kg1A12 GLU 320 H -0.06 0.73 0.14 -0.55 8.60 8.87 2kg1A12 GLU 320 HA -0.03 0.15 0.84 -0.75 4.29 4.49 2kg1A12 GLU 320 HB2 0.04 0.04 -0.33 -0.04 2.09 1.80 2kg1A12 GLU 320 HB3 0.01 -0.09 -0.22 -0.04 1.99 1.65 2kg1A12 GLU 320 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 2kg1A12 GLU 320 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 2kg1A12 ILE 321 H 0.01 0.10 0.13 -0.55 8.25 7.93 2kg1A12 ILE 321 HA 0.01 0.01 0.38 -0.75 4.18 3.83 2kg1A12 ILE 321 HB 0.02 -0.05 -0.13 -0.04 1.89 1.69 2kg1A12 ILE 321 HG12 0.02 -0.00 0.08 -0.04 1.49 1.55 2kg1A12 ILE 321 HG13 0.03 0.07 0.09 -0.04 1.21 1.37 2kg1A12 ILE 321 HG23 0.04 -0.00 0.22 -0.04 0.93 1.15 2kg1A12 ILE 321 HD13 0.02 0.04 0.01 -0.04 0.88 0.90 2kg1A12 GLY 322 H 0.01 0.05 0.12 -0.55 8.43 8.08 2kg1A12 GLY 322 HA2 0.00 0.24 0.66 -0.51 4.01 4.40 2kg1A12 GLY 322 HA3 0.01 0.07 0.26 -0.51 4.01 3.84 2kg1A12 PRO 323 HA 0.00 0.15 0.30 -0.51 4.44 4.38 2kg1A12 PRO 323 HB2 0.00 0.06 0.14 -0.04 2.28 2.45 2kg1A12 PRO 323 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2kg1A12 PRO 323 HG2 0.00 0.05 -0.06 -0.04 2.03 1.97 2kg1A12 PRO 323 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2kg1A12 PRO 323 HD2 0.01 0.09 0.14 -0.04 3.68 3.88 2kg1A12 PRO 323 HD3 0.00 0.18 0.14 -0.04 3.65 3.93 2kg1A12 ASP 324 H 0.01 -0.01 -1.32 -0.55 8.40 6.53 2kg1A12 ASP 324 HA 0.00 0.25 0.81 -0.75 4.63 4.93 2kg1A12 ASP 324 HB2 0.00 0.05 0.11 -0.04 2.71 2.84 2kg1A12 ASP 324 HB3 0.00 0.03 -0.15 -0.04 2.70 2.54 2kg1A12 GLY 325 H 0.01 0.43 0.07 -0.55 8.43 8.39 2kg1A12 GLY 325 HA2 0.02 0.18 0.84 -0.51 4.01 4.54 2kg1A12 GLY 325 HA3 0.04 0.05 0.45 -0.51 4.01 4.03 2kg1A12 ARG 326 H -0.00 0.04 -0.24 -0.55 8.46 7.71 2kg1A12 ARG 326 HA -0.03 0.04 0.28 -0.75 4.34 3.87 2kg1A12 ARG 326 HB2 -0.12 0.15 0.42 -0.04 1.90 2.31 2kg1A12 ARG 326 HB3 -0.09 -0.03 0.06 -0.04 1.80 1.70 2kg1A12 ARG 326 HG2 -0.04 -0.00 -0.54 -0.04 1.67 1.05 2kg1A12 ARG 326 HG3 -0.09 -0.01 -0.03 -0.04 1.67 1.49 2kg1A12 ARG 326 HD2 -0.05 -0.00 -0.00 -0.04 3.22 3.13 2kg1A12 ARG 326 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 2kg1A12 VAL 327 H 0.01 0.35 -0.61 -0.55 8.24 7.44 2kg1A12 VAL 327 HA 0.01 0.08 0.36 -0.75 4.13 3.83 2kg1A12 VAL 327 HB 0.04 -0.01 0.18 -0.04 2.12 2.30 2kg1A12 VAL 327 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.79 2kg1A12 VAL 327 HG23 0.07 0.01 -0.16 -0.04 0.95 0.82 2kg1A12 THR 328 H 0.05 0.24 0.14 -0.55 8.28 8.16 2kg1A12 THR 328 HA 0.06 0.12 0.82 -0.75 4.39 4.63 2kg1A12 THR 328 HB 0.00 0.09 0.03 -0.04 4.32 4.40 2kg1A12 THR 328 HG23 0.01 -0.04 -0.49 -0.04 1.22 0.66 2kg1A12 GLY 329 H 0.01 0.11 0.32 -0.55 8.43 8.32 2kg1A12 GLY 329 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 2kg1A12 GLY 329 HA3 -0.02 0.12 0.39 -0.51 4.01 3.99 2kg1A12 GLU 330 H -0.01 0.00 0.29 -0.55 8.60 8.33 2kg1A12 GLU 330 HA -0.06 0.10 0.68 -0.75 4.29 4.26 2kg1A12 GLU 330 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2kg1A12 GLU 330 HB3 -0.01 0.05 0.21 -0.04 1.99 2.20 2kg1A12 GLU 330 HG2 -0.07 -0.00 0.07 -0.04 2.34 2.29 2kg1A12 GLU 330 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 2kg1A12 ALA 331 H 0.02 0.45 0.36 -0.55 8.40 8.67 2kg1A12 ALA 331 HA 0.01 0.00 0.87 -0.75 4.34 4.47 2kg1A12 ALA 331 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 2kg1A12 ASP 332 H 0.10 0.49 0.13 -0.55 8.40 8.56 2kg1A12 ASP 332 HA 0.17 0.00 0.50 -0.75 4.63 4.55 2kg1A12 ASP 332 HB2 0.17 0.15 0.24 -0.04 2.71 3.23 2kg1A12 ASP 332 HB3 0.26 0.03 -0.00 -0.04 2.70 2.95 2kg1A12 VAL 333 H 0.01 0.72 0.37 -0.55 8.24 8.78 2kg1A12 VAL 333 HA -0.09 0.38 0.96 -0.75 4.13 4.63 2kg1A12 VAL 333 HB -0.63 -0.03 -0.09 -0.04 2.12 1.33 2kg1A12 VAL 333 HG13 -0.05 -0.03 -0.33 -0.04 0.97 0.53 2kg1A12 VAL 333 HG23 -0.39 -0.02 -0.19 -0.04 0.95 0.31 2kg1A12 GLU 334 H -0.27 0.53 0.18 -0.55 8.60 8.49 2kg1A12 GLU 334 HA -0.04 0.16 1.07 -0.75 4.29 4.73 2kg1A12 GLU 334 HB2 -0.08 -0.04 -0.17 -0.04 2.09 1.77 2kg1A12 GLU 334 HB3 -0.09 0.04 0.18 -0.04 1.99 2.08 2kg1A12 GLU 334 HG2 -0.01 0.01 0.01 -0.04 2.34 2.30 2kg1A12 GLU 334 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.20 2kg1A12 PHE 335 H 0.09 0.05 -0.04 -0.55 8.34 7.88 2kg1A12 PHE 335 HA -0.07 0.00 0.24 -0.75 4.62 4.03 2kg1A12 PHE 335 HB2 -0.04 -0.04 -0.23 -0.04 3.15 2.80 2kg1A12 PHE 335 HB3 -0.08 0.01 -0.28 -0.04 3.06 2.67 2kg1A12 PHE 335 HD2 -0.12 -0.04 -0.26 -0.04 7.28 6.82 2kg1A12 PHE 335 HE2 -0.36 0.01 -0.18 -0.04 7.38 6.80 2kg1A12 PHE 335 HZ -1.33 0.04 -0.15 -0.04 7.32 5.83 2kg1A12 ALA 336 H 0.11 0.11 0.08 -0.55 8.40 8.16 2kg1A12 ALA 336 HA 0.06 0.08 0.71 -0.75 4.34 4.44 2kg1A12 ALA 336 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2kg1A12 THR 337 H 0.08 0.19 0.05 -0.55 8.28 8.05 2kg1A12 THR 337 HA -0.77 0.08 0.20 -0.75 4.39 3.14 2kg1A12 THR 337 HB -0.20 -0.04 0.13 -0.04 4.32 4.16 2kg1A12 THR 337 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 2kg1A12 HIS 338 H -0.69 0.21 0.04 -0.55 8.41 7.43 2kg1A12 HIS 338 HA -0.19 0.10 0.31 -0.75 4.63 4.10 2kg1A12 HIS 338 HB2 -0.05 0.25 -0.30 -0.04 3.26 3.12 2kg1A12 HIS 338 HB3 -0.13 -0.01 -0.03 -0.04 3.20 2.99 2kg1A12 HIS 338 HD2 -0.03 0.03 -0.10 -0.04 6.97 6.83 2kg1A12 HIS 338 HE1 0.01 0.13 -0.09 -0.04 7.75 7.76 2kg1A12 GLU 339 H -0.16 0.05 -0.33 -0.55 8.60 7.61 2kg1A12 GLU 339 HA -0.17 0.11 0.36 -0.75 4.29 3.84 2kg1A12 GLU 339 HB2 -0.09 0.02 0.05 -0.04 2.09 2.03 2kg1A12 GLU 339 HB3 -0.08 0.09 -0.02 -0.04 1.99 1.93 2kg1A12 GLU 339 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.30 2kg1A12 GLU 339 HG3 -0.05 -0.13 0.03 -0.04 2.34 2.15 2kg1A12 GLU 340 H -0.13 0.31 -0.15 -0.55 8.60 8.08 2kg1A12 GLU 340 HA -0.12 0.11 0.50 -0.75 4.29 4.03 2kg1A12 GLU 340 HB2 0.04 0.13 0.00 -0.04 2.09 2.23 2kg1A12 GLU 340 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 2kg1A12 GLU 340 HG2 -0.04 -0.02 0.08 -0.04 2.34 2.32 2kg1A12 GLU 340 HG3 0.02 -0.05 0.08 -0.04 2.34 2.35 2kg1A12 ALA 341 H -0.30 0.21 -0.58 -0.55 8.40 7.18 2kg1A12 ALA 341 HA -1.68 0.06 0.27 -0.75 4.34 2.24 2kg1A12 ALA 341 HB3 -0.23 0.03 -0.09 -0.04 1.41 1.08 2kg1A12 VAL 342 H -0.47 0.60 -0.07 -0.55 8.24 7.75 2kg1A12 VAL 342 HA -0.24 0.05 0.53 -0.75 4.13 3.72 2kg1A12 VAL 342 HB -0.19 0.02 0.08 -0.04 2.12 2.00 2kg1A12 VAL 342 HG13 -0.63 0.03 0.03 -0.04 0.97 0.35 2kg1A12 VAL 342 HG23 -0.25 0.03 -0.02 -0.04 0.95 0.68 2kg1A12 ALA 343 H -0.26 0.25 -0.51 -0.55 8.40 7.33 2kg1A12 ALA 343 HA -0.11 0.08 0.46 -0.75 4.34 4.01 2kg1A12 ALA 343 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 2kg1A12 ALA 344 H -0.32 0.18 -0.69 -0.55 8.40 7.03 2kg1A12 ALA 344 HA 0.01 0.24 0.64 -0.75 4.34 4.48 2kg1A12 ALA 344 HB3 -0.16 -0.02 -0.05 -0.04 1.41 1.14 2kg1A12 MET 345 H -0.15 0.15 -0.32 -0.55 8.47 7.61 2kg1A12 MET 345 HA 0.02 -0.05 0.60 -0.75 4.52 4.34 2kg1A12 MET 345 HB2 -0.06 -0.04 0.11 -0.04 2.15 2.12 2kg1A12 MET 345 HB3 -0.09 0.15 0.29 -0.04 2.03 2.33 2kg1A12 MET 345 HG2 -0.02 -0.05 0.07 -0.04 2.63 2.58 2kg1A12 MET 345 HG3 -0.03 0.04 0.08 -0.04 2.56 2.60 2kg1A12 MET 345 HE3 0.07 0.01 -0.02 -0.04 2.10 2.12 2kg1A12 SER 346 H -0.06 0.43 0.18 -0.55 8.46 8.47 2kg1A12 SER 346 HA -0.05 0.08 0.57 -0.75 4.49 4.33 2kg1A12 SER 346 HB2 -0.08 0.16 -0.06 -0.04 3.95 3.93 2kg1A12 SER 346 HB3 -0.06 -0.05 0.16 -0.04 3.93 3.93 2kg1A12 LYS 347 H -0.10 -0.00 0.14 -0.55 8.42 7.90 2kg1A12 LYS 347 HA -0.11 0.23 0.78 -0.75 4.32 4.47 2kg1A12 LYS 347 HB2 -0.49 -0.04 0.05 -0.04 1.87 1.34 2kg1A12 LYS 347 HB3 -0.32 -0.00 0.12 -0.04 1.79 1.55 2kg1A12 LYS 347 HG2 -0.31 -0.03 -0.41 -0.04 1.46 0.67 2kg1A12 LYS 347 HG3 -0.89 0.21 0.01 -0.04 1.46 0.74 2kg1A12 LYS 347 HD2 -0.15 0.06 0.03 -0.04 1.69 1.59 2kg1A12 LYS 347 HD3 -0.13 0.05 0.14 -0.04 1.68 1.70 2kg1A12 LYS 347 HE2 -0.07 -0.12 0.00 -0.04 2.99 2.76 2kg1A12 LYS 347 HE3 -0.15 0.00 -0.03 -0.04 2.99 2.77 2kg1A12 ASP 348 H -0.06 0.07 -0.02 -0.55 8.40 7.85 2kg1A12 ASP 348 HA -0.06 0.01 0.52 -0.75 4.63 4.34 2kg1A12 ASP 348 HB2 -0.08 0.03 0.06 -0.04 2.71 2.68 2kg1A12 ASP 348 HB3 -0.06 -0.02 0.13 -0.04 2.70 2.71 2kg1A12 ARG 349 H -0.04 -0.05 0.39 -0.55 8.46 8.21 2kg1A12 ARG 349 HA -0.04 0.13 0.65 -0.75 4.34 4.32 2kg1A12 ARG 349 HB2 0.14 0.04 0.18 -0.04 1.90 2.22 2kg1A12 ARG 349 HB3 -0.04 -0.12 0.16 -0.04 1.80 1.76 2kg1A12 ARG 349 HG2 -0.00 -0.09 -0.52 -0.04 1.67 1.01 2kg1A12 ARG 349 HG3 0.12 0.05 0.03 -0.04 1.67 1.82 2kg1A12 ARG 349 HD2 0.21 0.00 0.01 -0.04 3.22 3.41 2kg1A12 ARG 349 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2kg1A12 ALA 350 H 0.04 0.43 -0.24 -0.55 8.40 8.09 2kg1A12 ALA 350 HA 0.07 0.03 0.60 -0.75 4.34 4.28 2kg1A12 ALA 350 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 2kg1A12 ASN 351 H 0.06 0.05 0.13 -0.55 8.53 8.23 2kg1A12 ASN 351 HA 0.07 0.26 0.58 -0.75 4.76 4.92 2kg1A12 ASN 351 HB2 0.05 0.02 0.07 -0.04 2.88 2.98 2kg1A12 ASN 351 HB3 0.06 0.06 0.01 -0.04 2.79 2.88 2kg1A12 ASN 351 HD21 0.04 0.07 -0.11 -0.04 7.03 6.99 2kg1A12 ASN 351 HD22 0.05 0.05 -0.22 -0.04 7.74 7.58 2kg1A12 MET 352 H 0.07 -0.25 0.26 -0.55 8.47 8.01 2kg1A12 MET 352 HA 0.30 0.27 0.73 -0.75 4.52 5.07 2kg1A12 MET 352 HB2 -0.26 0.16 -0.16 -0.04 2.15 1.84 2kg1A12 MET 352 HB3 -0.10 -0.18 0.07 -0.04 2.03 1.78 2kg1A12 MET 352 HG2 -0.09 -0.04 -0.24 -0.04 2.63 2.22 2kg1A12 MET 352 HG3 0.04 0.10 0.04 -0.04 2.56 2.70 2kg1A12 MET 352 HE3 -0.16 0.02 -0.24 -0.04 2.10 1.69 2kg1A12 GLN 353 H 0.08 -0.34 0.31 -0.55 8.47 7.96 2kg1A12 GLN 353 HA 0.04 0.19 0.51 -0.75 4.36 4.35 2kg1A12 GLN 353 HB2 -0.03 0.03 0.06 -0.04 2.15 2.16 2kg1A12 GLN 353 HB3 -0.01 0.20 -0.00 -0.04 2.02 2.17 2kg1A12 GLN 353 HG2 0.03 -0.12 -0.08 -0.04 2.40 2.18 2kg1A12 GLN 353 HG3 0.00 0.01 -0.09 -0.04 2.39 2.28 2kg1A12 GLN 353 HE21 -0.06 0.08 -0.14 -0.04 6.97 6.81 2kg1A12 GLN 353 HE22 -0.09 -0.02 -0.05 -0.04 7.69 7.49 2kg1A12 HIS 354 H 0.20 -0.23 0.32 -0.55 8.41 8.15 2kg1A12 HIS 354 HA 0.00 0.17 0.57 -0.75 4.63 4.62 2kg1A12 HIS 354 HB2 -0.00 0.04 0.17 -0.04 3.26 3.43 2kg1A12 HIS 354 HB3 -0.01 0.11 -0.43 -0.04 3.20 2.83 2kg1A12 HIS 354 HD2 -0.03 -0.12 -0.07 -0.04 6.97 6.70 2kg1A12 HIS 354 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 2kg1A12 ARG 355 H 0.06 -0.17 0.31 -0.55 8.46 8.11 2kg1A12 ARG 355 HA -0.12 0.23 0.86 -0.75 4.34 4.55 2kg1A12 ARG 355 HB2 -0.53 0.01 -0.33 -0.04 1.90 1.01 2kg1A12 ARG 355 HB3 -0.07 0.02 -0.10 -0.04 1.80 1.61 2kg1A12 ARG 355 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.58 2kg1A12 ARG 355 HG3 -0.17 0.06 0.10 -0.04 1.67 1.62 2kg1A12 ARG 355 HD2 -0.19 -0.03 -0.04 -0.04 3.22 2.91 2kg1A12 ARG 355 HD3 -0.07 0.17 -0.05 -0.04 3.22 3.23 2kg1A12 TYR 356 H 0.09 0.16 0.09 -0.55 8.29 8.09 2kg1A12 TYR 356 HA -0.03 0.16 0.32 -0.75 4.56 4.26 2kg1A12 TYR 356 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.08 2kg1A12 TYR 356 HB3 -0.05 -0.06 0.16 -0.04 2.98 2.99 2kg1A12 TYR 356 HD2 -0.02 0.10 0.02 -0.04 7.15 7.21 2kg1A12 TYR 356 HE2 -0.01 0.00 0.03 -0.04 6.85 6.83 2kg1A12 ILE 357 H -0.03 0.42 -0.11 -0.55 8.25 7.97 2kg1A12 ILE 357 HA -0.21 -0.04 0.44 -0.75 4.18 3.61 2kg1A12 ILE 357 HB -0.18 0.21 -0.05 -0.04 1.89 1.83 2kg1A12 ILE 357 HG12 -0.10 0.01 -0.03 -0.04 1.49 1.33 2kg1A12 ILE 357 HG13 -0.31 -0.04 -0.09 -0.04 1.21 0.73 2kg1A12 ILE 357 HG23 -0.42 -0.01 -0.05 -0.04 0.93 0.41 2kg1A12 ILE 357 HD13 -0.15 -0.04 -0.37 -0.04 0.88 0.29 2kg1A12 GLU 358 H -0.17 0.59 0.40 -0.55 8.60 8.87 2kg1A12 GLU 358 HA -0.05 0.08 0.90 -0.75 4.29 4.46 2kg1A12 GLU 358 HB2 -0.11 -0.10 -0.01 -0.04 2.09 1.83 2kg1A12 GLU 358 HB3 -0.09 -0.06 0.12 -0.04 1.99 1.92 2kg1A12 GLU 358 HG2 -0.39 0.18 -0.20 -0.04 2.34 1.88 2kg1A12 GLU 358 HG3 -0.59 0.10 -0.37 -0.04 2.34 1.45 2kg1A12 LEU 359 H 0.01 0.15 0.30 -0.55 8.37 8.28 2kg1A12 LEU 359 HA 0.20 0.18 0.78 -0.75 4.35 4.75 2kg1A12 LEU 359 HB2 0.45 0.08 0.10 -0.04 1.64 2.23 2kg1A12 LEU 359 HB3 0.13 0.04 -0.07 -0.04 1.64 1.69 2kg1A12 LEU 359 HG -0.57 0.07 -0.12 -0.04 1.64 0.97 2kg1A12 LEU 359 HD13 -0.02 -0.07 -0.13 -0.04 0.93 0.66 2kg1A12 LEU 359 HD23 0.25 -0.03 -0.25 -0.04 0.89 0.82 2kg1A12 PHE 360 H 0.36 0.62 0.25 -0.55 8.34 9.02 2kg1A12 PHE 360 HA 0.11 0.12 0.91 -0.75 4.62 5.01 2kg1A12 PHE 360 HB2 0.12 -0.05 -0.14 -0.04 3.15 3.04 2kg1A12 PHE 360 HB3 0.19 -0.01 0.08 -0.04 3.06 3.28 2kg1A12 PHE 360 HD2 0.07 0.04 -0.06 -0.04 7.28 7.30 2kg1A12 PHE 360 HE2 0.05 0.01 -0.00 -0.04 7.38 7.39 2kg1A12 PHE 360 HZ 0.04 0.00 -0.00 -0.04 7.32 7.32 2kg1A12 LEU 361 H 0.23 0.14 0.19 -0.55 8.37 8.39 2kg1A12 LEU 361 HA 0.17 0.00 0.39 -0.75 4.35 4.16 2kg1A12 LEU 361 HB2 0.12 0.01 0.18 -0.04 1.64 1.90 2kg1A12 LEU 361 HB3 0.17 0.03 0.12 -0.04 1.64 1.92 2kg1A12 LEU 361 HG 0.08 0.04 0.02 -0.04 1.64 1.74 2kg1A12 LEU 361 HD13 0.16 -0.01 0.02 -0.04 0.93 1.07 2kg1A12 LEU 361 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2kg1A12 ASN 362 H 0.11 0.28 0.31 -0.55 8.53 8.68 2kg1A12 ASN 362 HA 0.09 0.12 0.72 -0.75 4.76 4.94 2kg1A12 ASN 362 HB2 0.03 0.07 -0.19 -0.04 2.88 2.75 2kg1A12 ASN 362 HB3 -0.15 -0.04 -0.18 -0.04 2.79 2.38 2kg1A12 ASN 362 HD21 0.09 -0.01 0.00 -0.04 7.03 7.07 2kg1A12 ASN 362 HD22 -0.09 -0.04 -0.02 -0.04 7.74 7.55 2kg1A12 SER 363 H 0.12 0.21 0.15 -0.55 8.46 8.40 2kg1A12 SER 363 HA 0.06 0.16 0.66 -0.75 4.49 4.63 2kg1A12 SER 363 HB2 0.35 0.00 0.19 -0.04 3.95 4.45 2kg1A12 SER 363 HB3 0.18 -0.03 -0.02 -0.04 3.93 4.01 2kg1A12 THR 364 H 0.09 0.32 0.24 -0.55 8.28 8.37 2kg1A12 THR 364 HA -0.70 0.09 0.56 -0.75 4.39 3.59 2kg1A12 THR 364 HB -0.08 0.08 -0.09 -0.04 4.32 4.19 2kg1A12 THR 364 HG23 -0.05 0.05 -0.09 -0.04 1.22 1.09 2kg1A12 THR 365 H -0.50 0.14 0.15 -0.55 8.28 7.52 2kg1A12 THR 365 HA 0.02 -0.11 0.45 -0.75 4.39 4.00 2kg1A12 THR 365 HB 0.01 0.01 0.13 -0.04 4.32 4.43 2kg1A12 THR 365 HG23 -0.07 0.02 0.09 -0.04 1.22 1.21 2kg1A12 GLY 366 H 0.11 0.13 0.26 -0.55 8.43 8.39 2kg1A12 GLY 366 HA2 0.07 0.07 0.45 -0.51 4.01 4.09 2kg1A12 GLY 366 HA3 0.14 0.13 0.39 -0.51 4.01 4.16 2kg1A12 ALA 367 H 0.11 0.26 0.22 -0.55 8.40 8.44 2kg1A12 ALA 367 HA 0.14 0.13 0.82 -0.75 4.34 4.67 2kg1A12 ALA 367 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 2kg1A12 SER 368 H 0.07 0.27 0.18 -0.55 8.46 8.43 2kg1A12 SER 368 HA 0.05 0.11 0.47 -0.75 4.49 4.37 2kg1A12 SER 368 HB2 0.22 -0.13 -0.20 -0.04 3.95 3.80 2kg1A12 SER 368 HB3 0.06 0.06 0.02 -0.04 3.93 4.02 2kg1A12 ASN 369 H -0.03 0.30 0.18 -0.55 8.53 8.43 2kg1A12 ASN 369 HA -0.19 -0.02 0.45 -0.75 4.76 4.24 2kg1A12 ASN 369 HB2 -0.18 0.05 0.17 -0.04 2.88 2.88 2kg1A12 ASN 369 HB3 -0.17 0.08 0.13 -0.04 2.79 2.79 2kg1A12 ASN 369 HD21 -0.23 0.03 0.03 -0.04 7.03 6.83 2kg1A12 ASN 369 HD22 -0.45 0.51 0.14 -0.04 7.74 7.91 2kg1A12 GLY 370 H -0.33 -0.20 0.30 -0.55 8.43 7.65 2kg1A12 GLY 370 HA2 -0.11 0.10 0.37 -0.51 4.01 3.85 2kg1A12 GLY 370 HA3 -0.07 0.12 0.44 -0.51 4.01 3.99 2kg1A12 ALA 371 H -0.33 -0.22 0.31 -0.55 8.40 7.61 2kg1A12 ALA 371 HA -0.01 0.24 0.80 -0.75 4.34 4.61 2kg1A12 ALA 371 HB3 0.06 0.02 0.00 -0.04 1.41 1.46 2kg1A12 TYR 372 H -0.39 0.01 0.26 -0.55 8.29 7.62 2kg1A12 TYR 372 HA 0.02 0.21 0.59 -0.75 4.56 4.62 2kg1A12 TYR 372 HB2 0.02 -0.14 0.16 -0.04 3.06 3.07 2kg1A12 TYR 372 HB3 0.02 0.19 -0.07 -0.04 2.98 3.08 2kg1A12 TYR 372 HD2 0.01 0.00 -0.23 -0.04 7.15 6.88 2kg1A12 TYR 372 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.79 2kg1A12 SER 373 H 0.21 0.15 0.17 -0.55 8.46 8.45 2kg1A12 SER 373 HA 0.08 0.14 0.69 -0.75 4.49 4.64 2kg1A12 SER 373 HB2 0.06 0.07 0.02 -0.04 3.95 4.05 2kg1A12 SER 373 HB3 0.03 0.02 0.16 -0.04 3.93 4.11 2kg1A12 SER 374 H 0.24 -0.05 0.09 -0.55 8.46 8.19 2kg1A12 SER 374 HA 0.06 0.03 0.30 -0.75 4.49 4.12 2kg1A12 SER 374 HB2 0.06 0.05 -0.06 -0.04 3.95 3.96 2kg1A12 SER 374 HB3 0.05 0.25 0.08 -0.04 3.93 4.27 2kg1A12 GLN 375 H 0.04 0.01 0.17 -0.55 8.47 8.14 2kg1A12 GLN 375 HA 0.07 0.21 0.73 -0.75 4.36 4.62 2kg1A12 GLN 375 HB2 0.16 -0.01 -0.27 -0.04 2.15 1.99 2kg1A12 GLN 375 HB3 0.25 -0.00 -0.14 -0.04 2.02 2.09 2kg1A12 GLN 375 HG2 0.11 0.05 0.12 -0.04 2.40 2.64 2kg1A12 GLN 375 HG3 0.07 0.04 0.14 -0.04 2.39 2.60 2kg1A12 GLN 375 HE21 0.05 0.04 0.00 -0.04 6.97 7.03 2kg1A12 GLN 375 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2kg1A12 VAL 376 H 0.02 -0.08 0.20 -0.55 8.24 7.83 2kg1A12 VAL 376 HA 0.01 0.26 0.55 -0.75 4.13 4.20 2kg1A12 VAL 376 HB -0.02 -0.13 0.25 -0.04 2.12 2.18 2kg1A12 VAL 376 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.92 2kg1A12 VAL 376 HG23 -0.01 0.01 0.08 -0.04 0.95 1.00 2kg1A12 MET 377 H 0.03 -0.10 -0.71 -0.55 8.47 7.15 2kg1A12 MET 377 HA 0.02 0.04 0.41 -0.75 4.52 4.23 2kg1A12 MET 377 HB2 0.03 0.03 -0.04 -0.04 2.15 2.13 2kg1A12 MET 377 HB3 0.02 -0.02 0.08 -0.04 2.03 2.07 2kg1A12 MET 377 HG2 0.02 0.02 0.01 -0.04 2.63 2.63 2kg1A12 MET 377 HG3 0.03 -0.10 -0.05 -0.04 2.56 2.39 2kg1A12 MET 377 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2kg1A12 GLN 378 H 0.02 0.03 0.23 -0.55 8.47 8.20 2kg1A12 GLN 378 HA 0.02 0.17 0.65 -0.75 4.36 4.45 2kg1A12 GLN 378 HB2 0.01 -0.03 0.00 -0.04 2.15 2.09 2kg1A12 GLN 378 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 2kg1A12 GLN 378 HG2 0.02 0.08 -0.04 -0.04 2.40 2.42 2kg1A12 GLN 378 HG3 0.02 0.10 -0.53 -0.04 2.39 1.93 2kg1A12 GLN 378 HE21 0.01 0.11 -0.05 -0.04 6.97 6.99 2kg1A12 GLN 378 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 2kg1A12 GLY 379 H 0.01 0.10 0.24 -0.55 8.43 8.23 2kg1A12 GLY 379 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 2kg1A12 GLY 379 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 2kg1A12 MET 380 H 0.01 0.15 0.16 -0.55 8.47 8.24 2kg1A12 MET 380 HA 0.01 0.16 0.69 -0.75 4.52 4.62 2kg1A12 MET 380 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 2kg1A12 MET 380 HB3 0.01 0.02 0.15 -0.04 2.03 2.17 2kg1A12 MET 380 HG2 0.01 0.09 -0.02 -0.04 2.63 2.67 2kg1A12 MET 380 HG3 0.01 -0.12 -0.56 -0.04 2.56 1.85 2kg1A12 MET 380 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 2kg1A12 GLY 381 H 0.01 0.06 0.05 -0.55 8.43 8.00 2kg1A12 GLY 381 HA2 0.01 0.15 0.24 -0.51 4.01 3.89 2kg1A12 GLY 381 HA3 0.01 0.12 0.21 -0.51 4.01 3.83