============================================================================= 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 -23.516 18.274 -10.046 -99.200 -91.000 HIS 13 0.900 -2.522 8.694 -7.349 -99.200 -91.000 HIS 16 0.900 4.358 -2.719 -5.238 -99.200 -91.000 TYR 22 0.840 6.447 -14.924 5.907 -99.200 -91.000 TYR 30 0.840 -6.430 0.182 9.187 -99.200 -91.000 PHE 32 1.000 4.147 0.098 9.097 -99.200 -91.000 PHE 33 1.000 1.601 2.236 4.515 -99.200 -91.000 HIS 42 0.900 -6.469 -6.320 -2.389 -99.200 -91.000 PHE 59 1.000 -1.390 5.169 0.864 -99.200 -91.000 HIS 62 0.900 3.153 10.775 -5.717 -99.200 -91.000 HIS 78 0.900 7.896 -11.051 15.469 -99.200 -91.000 TYR 80 0.840 13.730 -5.716 7.009 -99.200 -91.000 PHE 84 1.000 10.676 0.135 -3.640 -99.200 -91.000 TYR 96 0.840 -12.781 8.511 -11.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg1A5 GLY 277 H -0.00 0.02 0.08 -0.55 8.43 7.97 2kg1A5 GLY 277 HA2 -0.01 -0.07 0.23 -0.51 4.01 3.64 2kg1A5 GLY 277 HA3 -0.01 -0.04 0.14 -0.51 4.01 3.60 2kg1A5 ASP 278 H -0.02 0.23 0.17 -0.55 8.40 8.23 2kg1A5 ASP 278 HA -0.02 0.13 0.64 -0.75 4.63 4.62 2kg1A5 ASP 278 HB2 -0.02 0.09 -0.19 -0.04 2.71 2.55 2kg1A5 ASP 278 HB3 -0.03 -0.04 -0.04 -0.04 2.70 2.55 2kg1A5 SER 279 H -0.06 0.29 0.22 -0.55 8.46 8.37 2kg1A5 SER 279 HA -0.15 0.12 0.61 -0.75 4.49 4.31 2kg1A5 SER 279 HB2 -0.10 0.06 -0.23 -0.04 3.95 3.63 2kg1A5 SER 279 HB3 -0.16 -0.01 -0.08 -0.04 3.93 3.65 2kg1A5 GLU 280 H -0.43 0.29 0.23 -0.55 8.60 8.14 2kg1A5 GLU 280 HA -0.18 0.12 0.62 -0.75 4.29 4.09 2kg1A5 GLU 280 HB2 -0.06 0.04 0.12 -0.04 2.09 2.14 2kg1A5 GLU 280 HB3 -0.09 0.08 -0.15 -0.04 1.99 1.79 2kg1A5 GLU 280 HG2 -0.14 -0.07 -0.06 -0.04 2.34 2.02 2kg1A5 GLU 280 HG3 -0.13 0.01 -0.23 -0.04 2.34 1.96 2kg1A5 PHE 281 H 0.04 0.26 0.20 -0.55 8.34 8.28 2kg1A5 PHE 281 HA 0.01 0.15 0.75 -0.75 4.62 4.77 2kg1A5 PHE 281 HB2 0.00 -0.01 -0.04 -0.04 3.15 3.06 2kg1A5 PHE 281 HB3 -0.00 0.04 0.10 -0.04 3.06 3.16 2kg1A5 PHE 281 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 2kg1A5 PHE 281 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2kg1A5 PHE 281 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 2kg1A5 THR 282 H 0.21 0.27 0.20 -0.55 8.28 8.42 2kg1A5 THR 282 HA 0.10 0.24 0.70 -0.75 4.39 4.67 2kg1A5 THR 282 HB 0.08 -0.04 0.07 -0.04 4.32 4.39 2kg1A5 THR 282 HG23 0.06 0.00 -0.26 -0.04 1.22 0.99 2kg1A5 VAL 283 H 0.08 0.23 0.17 -0.55 8.24 8.17 2kg1A5 VAL 283 HA -0.05 0.16 0.51 -0.75 4.13 4.00 2kg1A5 VAL 283 HB 0.00 -0.03 0.15 -0.04 2.12 2.20 2kg1A5 VAL 283 HG13 -0.29 -0.01 0.04 -0.04 0.97 0.68 2kg1A5 VAL 283 HG23 -0.25 0.03 0.03 -0.04 0.95 0.72 2kg1A5 GLN 284 H 0.06 0.05 -0.23 -0.55 8.47 7.80 2kg1A5 GLN 284 HA 0.05 0.16 0.35 -0.75 4.36 4.16 2kg1A5 GLN 284 HB2 0.03 -0.03 0.19 -0.04 2.15 2.30 2kg1A5 GLN 284 HB3 0.04 -0.02 -0.00 -0.04 2.02 2.00 2kg1A5 GLN 284 HG2 0.00 0.05 -0.53 -0.04 2.40 1.88 2kg1A5 GLN 284 HG3 0.00 0.03 -0.06 -0.04 2.39 2.33 2kg1A5 GLN 284 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 2kg1A5 GLN 284 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2kg1A5 SER 285 H 0.05 0.06 -0.67 -0.55 8.46 7.35 2kg1A5 SER 285 HA 0.05 0.07 0.50 -0.75 4.49 4.35 2kg1A5 SER 285 HB2 0.01 0.16 -0.14 -0.04 3.95 3.93 2kg1A5 SER 285 HB3 -0.01 0.05 -0.07 -0.04 3.93 3.86 2kg1A5 THR 286 H 0.07 0.29 0.19 -0.55 8.28 8.29 2kg1A5 THR 286 HA 0.26 0.13 0.78 -0.75 4.39 4.80 2kg1A5 THR 286 HB 0.19 0.00 0.05 -0.04 4.32 4.52 2kg1A5 THR 286 HG23 0.22 -0.05 0.08 -0.04 1.22 1.43 2kg1A5 THR 287 H 0.23 0.13 0.15 -0.55 8.28 8.24 2kg1A5 THR 287 HA 0.15 0.16 0.97 -0.75 4.39 4.92 2kg1A5 THR 287 HB 0.06 0.03 0.07 -0.04 4.32 4.45 2kg1A5 THR 287 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2kg1A5 GLY 288 H 0.23 0.00 0.08 -0.55 8.43 8.20 2kg1A5 GLY 288 HA2 0.03 0.31 0.68 -0.51 4.01 4.52 2kg1A5 GLY 288 HA3 -0.02 -0.28 0.39 -0.51 4.01 3.59 2kg1A5 HIS 289 H 0.25 0.30 -0.36 -0.55 8.41 8.05 2kg1A5 HIS 289 HA 0.07 0.21 0.83 -0.75 4.63 4.98 2kg1A5 HIS 289 HB2 0.13 0.13 -0.15 -0.04 3.26 3.32 2kg1A5 HIS 289 HB3 0.13 0.01 -0.20 -0.04 3.20 3.10 2kg1A5 HIS 289 HD2 0.07 -0.22 -0.13 -0.04 6.97 6.65 2kg1A5 HIS 289 HE1 0.04 0.06 0.05 -0.04 7.75 7.86 2kg1A5 CYS 290 H 0.12 0.31 0.14 -0.55 8.50 8.52 2kg1A5 CYS 290 HA 0.12 0.17 0.92 -0.75 4.58 5.03 2kg1A5 CYS 290 HB2 -0.03 0.08 0.04 -0.04 2.97 3.02 2kg1A5 CYS 290 HB3 -0.04 0.07 0.14 -0.04 2.97 3.09 2kg1A5 VAL 291 H 0.07 0.56 0.19 -0.55 8.24 8.51 2kg1A5 VAL 291 HA 0.11 0.09 0.63 -0.75 4.13 4.22 2kg1A5 VAL 291 HB 0.41 0.01 -0.18 -0.04 2.12 2.33 2kg1A5 VAL 291 HG13 0.34 0.06 -0.34 -0.04 0.97 0.98 2kg1A5 VAL 291 HG23 0.21 -0.04 -0.42 -0.04 0.95 0.66 2kg1A5 HIS 292 H 0.28 0.55 0.23 -0.55 8.41 8.93 2kg1A5 HIS 292 HA 0.15 0.13 0.77 -0.75 4.63 4.92 2kg1A5 HIS 292 HB2 0.21 -0.11 0.15 -0.04 3.26 3.48 2kg1A5 HIS 292 HB3 0.12 0.03 0.14 -0.04 3.20 3.45 2kg1A5 HIS 292 HD2 0.06 0.02 0.01 -0.04 6.97 7.02 2kg1A5 HIS 292 HE1 0.03 0.00 -0.04 -0.04 7.75 7.69 2kg1A5 MET 293 H 0.24 0.49 0.33 -0.55 8.47 8.97 2kg1A5 MET 293 HA 0.18 0.30 0.79 -0.75 4.52 5.03 2kg1A5 MET 293 HB2 0.28 0.10 -0.09 -0.04 2.15 2.39 2kg1A5 MET 293 HB3 0.20 -0.08 -0.29 -0.04 2.03 1.82 2kg1A5 MET 293 HG2 0.15 -0.06 -0.12 -0.04 2.63 2.57 2kg1A5 MET 293 HG3 0.09 -0.13 -0.32 -0.04 2.56 2.17 2kg1A5 MET 293 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.04 2kg1A5 ARG 294 H 0.06 0.84 0.40 -0.55 8.46 9.20 2kg1A5 ARG 294 HA 0.03 0.02 0.74 -0.75 4.34 4.38 2kg1A5 ARG 294 HB2 0.02 0.04 -0.01 -0.04 1.90 1.91 2kg1A5 ARG 294 HB3 0.01 -0.01 0.15 -0.04 1.80 1.91 2kg1A5 ARG 294 HG2 0.07 0.05 0.10 -0.04 1.67 1.85 2kg1A5 ARG 294 HG3 0.10 -0.11 -0.48 -0.04 1.67 1.14 2kg1A5 ARG 294 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.17 2kg1A5 ARG 294 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 2kg1A5 GLY 295 H -0.06 0.15 0.19 -0.55 8.43 8.16 2kg1A5 GLY 295 HA2 -0.27 0.04 0.34 -0.51 4.01 3.61 2kg1A5 GLY 295 HA3 -0.25 0.23 1.01 -0.51 4.01 4.49 2kg1A5 LEU 296 H -0.11 -0.03 -0.06 -0.55 8.37 7.63 2kg1A5 LEU 296 HA -0.20 0.14 0.27 -0.75 4.35 3.82 2kg1A5 LEU 296 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 2kg1A5 LEU 296 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.44 2kg1A5 LEU 296 HG -0.06 -0.00 -0.11 -0.04 1.64 1.42 2kg1A5 LEU 296 HD13 0.01 -0.00 -0.27 -0.04 0.93 0.63 2kg1A5 LEU 296 HD23 -0.14 0.01 -0.15 -0.04 0.89 0.58 2kg1A5 PRO 297 HA -0.34 0.17 0.36 -0.51 4.44 4.12 2kg1A5 PRO 297 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.16 2kg1A5 PRO 297 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 2kg1A5 PRO 297 HG2 -0.08 0.04 0.00 -0.04 2.03 1.95 2kg1A5 PRO 297 HG3 -0.49 0.06 0.06 -0.04 2.03 1.62 2kg1A5 PRO 297 HD2 -0.11 -0.00 0.09 -0.04 3.68 3.61 2kg1A5 PRO 297 HD3 -0.23 0.21 0.16 -0.04 3.65 3.75 2kg1A5 TYR 298 H -0.13 0.34 -0.99 -0.55 8.29 6.97 2kg1A5 TYR 298 HA -0.01 0.01 0.25 -0.75 4.56 4.05 2kg1A5 TYR 298 HB2 -0.00 0.14 0.11 -0.04 3.06 3.27 2kg1A5 TYR 298 HB3 -0.00 0.14 0.23 -0.04 2.98 3.31 2kg1A5 TYR 298 HD2 -0.01 -0.01 -0.00 -0.04 7.15 7.09 2kg1A5 TYR 298 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.77 2kg1A5 LYS 299 H 0.04 -0.13 -0.74 -0.55 8.42 7.04 2kg1A5 LYS 299 HA 0.05 0.17 0.59 -0.75 4.32 4.38 2kg1A5 LYS 299 HB2 0.06 -0.02 -0.09 -0.04 1.87 1.78 2kg1A5 LYS 299 HB3 0.04 -0.04 0.12 -0.04 1.79 1.87 2kg1A5 LYS 299 HG2 0.06 0.04 -0.04 -0.04 1.46 1.47 2kg1A5 LYS 299 HG3 0.10 0.12 -0.52 -0.04 1.46 1.12 2kg1A5 LYS 299 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2kg1A5 LYS 299 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.67 2kg1A5 LYS 299 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2kg1A5 LYS 299 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2kg1A5 ALA 300 H 0.03 0.10 -0.05 -0.55 8.40 7.94 2kg1A5 ALA 300 HA 0.01 0.22 0.72 -0.75 4.34 4.55 2kg1A5 ALA 300 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 2kg1A5 THR 301 H 0.01 0.21 0.13 -0.55 8.28 8.08 2kg1A5 THR 301 HA 0.03 0.23 0.74 -0.75 4.39 4.64 2kg1A5 THR 301 HB 0.05 -0.14 0.08 -0.04 4.32 4.27 2kg1A5 THR 301 HG23 0.02 0.07 -0.13 -0.04 1.22 1.14 2kg1A5 GLU 302 H 0.06 0.26 0.13 -0.55 8.60 8.51 2kg1A5 GLU 302 HA 0.16 0.07 0.47 -0.75 4.29 4.22 2kg1A5 GLU 302 HB2 0.17 0.04 0.13 -0.04 2.09 2.39 2kg1A5 GLU 302 HB3 0.08 0.06 0.12 -0.04 1.99 2.21 2kg1A5 GLU 302 HG2 0.10 -0.09 0.01 -0.04 2.34 2.31 2kg1A5 GLU 302 HG3 0.21 0.06 -0.29 -0.04 2.34 2.28 2kg1A5 ASN 303 H 0.10 0.06 -0.45 -0.55 8.53 7.69 2kg1A5 ASN 303 HA 0.15 0.11 0.31 -0.75 4.76 4.57 2kg1A5 ASN 303 HB2 0.04 0.08 0.07 -0.04 2.88 3.03 2kg1A5 ASN 303 HB3 0.07 -0.03 0.03 -0.04 2.79 2.82 2kg1A5 ASN 303 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 2kg1A5 ASN 303 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 2kg1A5 ASP 304 H 0.03 0.29 -0.51 -0.55 8.40 7.66 2kg1A5 ASP 304 HA -0.06 0.25 0.82 -0.75 4.63 4.90 2kg1A5 ASP 304 HB2 -0.02 -0.05 -0.10 -0.04 2.71 2.49 2kg1A5 ASP 304 HB3 -0.05 -0.01 -0.04 -0.04 2.70 2.57 2kg1A5 ILE 305 H 0.10 0.05 0.05 -0.55 8.25 7.90 2kg1A5 ILE 305 HA 0.22 0.10 0.46 -0.75 4.18 4.21 2kg1A5 ILE 305 HB 0.27 -0.00 0.30 -0.04 1.89 2.41 2kg1A5 ILE 305 HG12 0.08 0.04 -0.07 -0.04 1.49 1.50 2kg1A5 ILE 305 HG13 0.08 0.01 -0.15 -0.04 1.21 1.12 2kg1A5 ILE 305 HG23 0.41 0.03 -0.12 -0.04 0.93 1.21 2kg1A5 ILE 305 HD13 0.13 -0.01 -0.05 -0.04 0.88 0.91 2kg1A5 TYR 306 H 0.37 0.40 0.01 -0.55 8.29 8.52 2kg1A5 TYR 306 HA 0.32 0.13 0.57 -0.75 4.56 4.82 2kg1A5 TYR 306 HB2 0.05 0.02 0.10 -0.04 3.06 3.19 2kg1A5 TYR 306 HB3 0.08 0.03 0.01 -0.04 2.98 3.07 2kg1A5 TYR 306 HD2 0.05 0.08 -0.03 -0.04 7.15 7.21 2kg1A5 TYR 306 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.66 2kg1A5 ASN 307 H 0.02 0.07 -1.06 -0.55 8.53 7.02 2kg1A5 ASN 307 HA -0.10 0.23 0.72 -0.75 4.76 4.85 2kg1A5 ASN 307 HB2 -0.38 0.01 -0.07 -0.04 2.88 2.39 2kg1A5 ASN 307 HB3 -0.13 -0.07 -0.02 -0.04 2.79 2.53 2kg1A5 ASN 307 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.93 2kg1A5 ASN 307 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.65 2kg1A5 PHE 308 H 0.33 0.17 -0.10 -0.55 8.34 8.19 2kg1A5 PHE 308 HA -0.00 0.19 0.80 -0.75 4.62 4.86 2kg1A5 PHE 308 HB2 -0.03 0.01 0.15 -0.04 3.15 3.23 2kg1A5 PHE 308 HB3 -0.04 0.04 0.05 -0.04 3.06 3.07 2kg1A5 PHE 308 HD2 -0.06 0.13 0.12 -0.04 7.28 7.43 2kg1A5 PHE 308 HE2 -0.31 -0.06 -0.08 -0.04 7.38 6.88 2kg1A5 PHE 308 HZ -0.34 -0.03 -0.21 -0.04 7.32 6.70 2kg1A5 PHE 309 H 0.11 0.05 -0.04 -0.55 8.34 7.91 2kg1A5 PHE 309 HA -0.78 0.01 0.34 -0.75 4.62 3.44 2kg1A5 PHE 309 HB2 0.04 0.08 0.24 -0.04 3.15 3.46 2kg1A5 PHE 309 HB3 0.04 0.00 0.06 -0.04 3.06 3.11 2kg1A5 PHE 309 HD2 0.06 0.04 -0.06 -0.04 7.28 7.28 2kg1A5 PHE 309 HE2 0.13 0.01 -0.10 -0.04 7.38 7.37 2kg1A5 PHE 309 HZ 0.24 -0.03 -0.14 -0.04 7.32 7.35 2kg1A5 SER 310 H 0.13 0.29 -0.04 -0.55 8.46 8.30 2kg1A5 SER 310 HA 0.01 0.15 0.46 -0.75 4.49 4.36 2kg1A5 SER 310 HB2 0.08 -0.11 -0.15 -0.04 3.95 3.72 2kg1A5 SER 310 HB3 0.03 -0.11 0.06 -0.04 3.93 3.87 2kg1A5 PRO 311 HA 0.03 0.14 0.46 -0.51 4.44 4.57 2kg1A5 PRO 311 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 2kg1A5 PRO 311 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2kg1A5 PRO 311 HG2 0.01 0.00 -0.02 -0.04 2.03 1.98 2kg1A5 PRO 311 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2kg1A5 PRO 311 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 2kg1A5 PRO 311 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 2kg1A5 LEU 312 H 0.05 -0.02 -0.58 -0.55 8.37 7.27 2kg1A5 LEU 312 HA 0.03 -0.06 0.37 -0.75 4.35 3.94 2kg1A5 LEU 312 HB2 0.08 0.01 -0.08 -0.04 1.64 1.61 2kg1A5 LEU 312 HB3 0.07 0.10 -0.07 -0.04 1.64 1.71 2kg1A5 LEU 312 HG 0.04 -0.06 0.02 -0.04 1.64 1.60 2kg1A5 LEU 312 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2kg1A5 LEU 312 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 2kg1A5 ASN 313 H 0.03 -0.00 0.14 -0.55 8.53 8.15 2kg1A5 ASN 313 HA 0.05 0.17 0.53 -0.75 4.76 4.75 2kg1A5 ASN 313 HB2 0.01 -0.08 0.05 -0.04 2.88 2.81 2kg1A5 ASN 313 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2kg1A5 ASN 313 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 2kg1A5 ASN 313 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2kg1A5 PRO 314 HA -0.10 0.03 0.30 -0.51 4.44 4.16 2kg1A5 PRO 314 HB2 -0.33 -0.02 0.04 -0.04 2.28 1.93 2kg1A5 PRO 314 HB3 -0.12 0.08 0.08 -0.04 2.02 2.02 2kg1A5 PRO 314 HG2 -0.05 0.01 0.16 -0.04 2.03 2.11 2kg1A5 PRO 314 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 2kg1A5 PRO 314 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2kg1A5 PRO 314 HD3 0.08 0.21 0.23 -0.04 3.65 4.13 2kg1A5 VAL 315 H -0.17 0.16 0.29 -0.55 8.24 7.97 2kg1A5 VAL 315 HA -0.14 0.11 0.53 -0.75 4.13 3.88 2kg1A5 VAL 315 HB -0.10 -0.05 0.11 -0.04 2.12 2.03 2kg1A5 VAL 315 HG13 -0.05 -0.00 -0.28 -0.04 0.97 0.60 2kg1A5 VAL 315 HG23 -0.12 0.08 -0.08 -0.04 0.95 0.78 2kg1A5 ARG 316 H -0.26 0.05 0.08 -0.55 8.46 7.78 2kg1A5 ARG 316 HA -0.41 0.10 0.97 -0.75 4.34 4.25 2kg1A5 ARG 316 HB2 -0.86 -0.05 0.15 -0.04 1.90 1.11 2kg1A5 ARG 316 HB3 -0.95 0.18 -0.06 -0.04 1.80 0.93 2kg1A5 ARG 316 HG2 -0.16 -0.14 0.09 -0.04 1.67 1.42 2kg1A5 ARG 316 HG3 -0.03 -0.04 0.09 -0.04 1.67 1.64 2kg1A5 ARG 316 HD2 -0.53 -0.01 -0.01 -0.04 3.22 2.62 2kg1A5 ARG 316 HD3 -0.19 0.02 -0.05 -0.04 3.22 2.97 2kg1A5 VAL 317 H -0.13 0.27 0.02 -0.55 8.24 7.84 2kg1A5 VAL 317 HA 0.05 0.19 0.87 -0.75 4.13 4.48 2kg1A5 VAL 317 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 2kg1A5 VAL 317 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 2kg1A5 VAL 317 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.69 2kg1A5 HIS 318 H 0.11 0.44 0.35 -0.55 8.41 8.76 2kg1A5 HIS 318 HA -0.00 0.04 0.41 -0.75 4.63 4.33 2kg1A5 HIS 318 HB2 -0.03 0.11 -0.08 -0.04 3.26 3.23 2kg1A5 HIS 318 HB3 -0.00 0.06 -0.13 -0.04 3.20 3.09 2kg1A5 HIS 318 HD2 -0.02 0.03 0.08 -0.04 6.97 7.01 2kg1A5 HIS 318 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2kg1A5 ILE 319 H -0.69 0.29 0.24 -0.55 8.25 7.54 2kg1A5 ILE 319 HA 0.05 0.09 1.01 -0.75 4.18 4.57 2kg1A5 ILE 319 HB -0.09 0.02 0.04 -0.04 1.89 1.82 2kg1A5 ILE 319 HG12 0.04 0.12 0.01 -0.04 1.49 1.62 2kg1A5 ILE 319 HG13 -0.01 -0.13 -0.59 -0.04 1.21 0.44 2kg1A5 ILE 319 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 2kg1A5 ILE 319 HD13 0.02 -0.04 0.01 -0.04 0.88 0.83 2kg1A5 GLU 320 H 0.04 0.46 0.25 -0.55 8.60 8.81 2kg1A5 GLU 320 HA 0.02 0.14 0.81 -0.75 4.29 4.51 2kg1A5 GLU 320 HB2 0.14 0.01 -0.16 -0.04 2.09 2.04 2kg1A5 GLU 320 HB3 0.08 0.02 0.16 -0.04 1.99 2.22 2kg1A5 GLU 320 HG2 0.04 -0.03 0.08 -0.04 2.34 2.39 2kg1A5 GLU 320 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 2kg1A5 ILE 321 H -0.00 0.24 0.08 -0.55 8.25 8.02 2kg1A5 ILE 321 HA 0.00 0.11 0.79 -0.75 4.18 4.33 2kg1A5 ILE 321 HB 0.00 -0.01 0.01 -0.04 1.89 1.86 2kg1A5 ILE 321 HG12 0.03 -0.04 -0.45 -0.04 1.49 0.99 2kg1A5 ILE 321 HG13 0.03 0.00 -0.12 -0.04 1.21 1.08 2kg1A5 ILE 321 HG23 -0.00 0.07 0.02 -0.04 0.93 0.98 2kg1A5 ILE 321 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 2kg1A5 GLY 322 H -0.02 0.11 0.10 -0.55 8.43 8.08 2kg1A5 GLY 322 HA2 -0.01 0.19 0.46 -0.51 4.01 4.14 2kg1A5 GLY 322 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 2kg1A5 PRO 323 HA -0.01 0.15 0.46 -0.51 4.44 4.54 2kg1A5 PRO 323 HB2 -0.00 0.05 0.14 -0.04 2.28 2.43 2kg1A5 PRO 323 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 2kg1A5 PRO 323 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2kg1A5 PRO 323 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 2kg1A5 PRO 323 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2kg1A5 PRO 323 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 2kg1A5 ASP 324 H -0.01 -0.15 -0.87 -0.55 8.40 6.82 2kg1A5 ASP 324 HA -0.01 0.26 0.79 -0.75 4.63 4.92 2kg1A5 ASP 324 HB2 -0.01 0.02 -0.15 -0.04 2.71 2.52 2kg1A5 ASP 324 HB3 -0.02 -0.08 -0.05 -0.04 2.70 2.50 2kg1A5 GLY 325 H -0.01 0.06 -0.14 -0.55 8.43 7.78 2kg1A5 GLY 325 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.74 2kg1A5 GLY 325 HA3 0.00 0.10 0.29 -0.51 4.01 3.90 2kg1A5 ARG 326 H -0.05 -0.08 -0.81 -0.55 8.46 6.96 2kg1A5 ARG 326 HA -0.18 0.17 0.61 -0.75 4.34 4.18 2kg1A5 ARG 326 HB2 -0.06 -0.07 -0.04 -0.04 1.90 1.68 2kg1A5 ARG 326 HB3 -0.11 0.02 -0.00 -0.04 1.80 1.67 2kg1A5 ARG 326 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 2kg1A5 ARG 326 HG3 -0.07 -0.01 0.08 -0.04 1.67 1.62 2kg1A5 ARG 326 HD2 -0.03 0.06 -0.10 -0.04 3.22 3.11 2kg1A5 ARG 326 HD3 -0.03 0.07 0.01 -0.04 3.22 3.23 2kg1A5 VAL 327 H -0.31 0.14 0.11 -0.55 8.24 7.63 2kg1A5 VAL 327 HA -0.33 0.04 0.47 -0.75 4.13 3.55 2kg1A5 VAL 327 HB -0.17 -0.00 0.22 -0.04 2.12 2.13 2kg1A5 VAL 327 HG13 -0.09 0.01 -0.02 -0.04 0.97 0.84 2kg1A5 VAL 327 HG23 -0.61 0.01 0.10 -0.04 0.95 0.40 2kg1A5 THR 328 H -0.10 0.09 0.41 -0.55 8.28 8.13 2kg1A5 THR 328 HA -0.04 0.12 0.56 -0.75 4.39 4.27 2kg1A5 THR 328 HB -0.05 0.05 -0.32 -0.04 4.32 3.95 2kg1A5 THR 328 HG23 -0.04 0.05 -0.08 -0.04 1.22 1.11 2kg1A5 GLY 329 H -0.04 0.06 0.32 -0.55 8.43 8.23 2kg1A5 GLY 329 HA2 0.01 0.08 0.57 -0.51 4.01 4.15 2kg1A5 GLY 329 HA3 0.01 0.24 0.53 -0.51 4.01 4.28 2kg1A5 GLU 330 H 0.05 0.48 0.34 -0.55 8.60 8.92 2kg1A5 GLU 330 HA 0.07 0.08 0.74 -0.75 4.29 4.43 2kg1A5 GLU 330 HB2 0.09 0.06 0.30 -0.04 2.09 2.50 2kg1A5 GLU 330 HB3 0.06 0.05 -0.10 -0.04 1.99 1.95 2kg1A5 GLU 330 HG2 0.07 -0.05 -0.02 -0.04 2.34 2.29 2kg1A5 GLU 330 HG3 0.11 0.04 -0.17 -0.04 2.34 2.28 2kg1A5 ALA 331 H 0.10 0.49 0.41 -0.55 8.40 8.86 2kg1A5 ALA 331 HA 0.11 0.00 0.94 -0.75 4.34 4.64 2kg1A5 ALA 331 HB3 0.09 0.04 0.12 -0.04 1.41 1.62 2kg1A5 ASP 332 H 0.16 0.48 0.23 -0.55 8.40 8.72 2kg1A5 ASP 332 HA 0.15 0.08 0.68 -0.75 4.63 4.79 2kg1A5 ASP 332 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 2kg1A5 ASP 332 HB3 0.09 0.01 -0.16 -0.04 2.70 2.60 2kg1A5 VAL 333 H 0.06 0.67 0.31 -0.55 8.24 8.74 2kg1A5 VAL 333 HA -0.03 0.07 0.58 -0.75 4.13 4.00 2kg1A5 VAL 333 HB -0.31 -0.05 0.04 -0.04 2.12 1.76 2kg1A5 VAL 333 HG13 0.24 -0.03 -0.29 -0.04 0.97 0.85 2kg1A5 VAL 333 HG23 0.09 0.02 -0.22 -0.04 0.95 0.79 2kg1A5 GLU 334 H -0.39 0.15 0.23 -0.55 8.60 8.05 2kg1A5 GLU 334 HA -0.06 0.21 1.00 -0.75 4.29 4.69 2kg1A5 GLU 334 HB2 -0.10 -0.05 -0.17 -0.04 2.09 1.74 2kg1A5 GLU 334 HB3 -0.15 0.11 0.11 -0.04 1.99 2.02 2kg1A5 GLU 334 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 2kg1A5 GLU 334 HG3 -0.00 0.07 0.12 -0.04 2.34 2.48 2kg1A5 PHE 335 H 0.11 0.71 0.29 -0.55 8.34 8.90 2kg1A5 PHE 335 HA -0.06 0.14 0.66 -0.75 4.62 4.61 2kg1A5 PHE 335 HB2 -0.01 -0.06 -0.31 -0.04 3.15 2.73 2kg1A5 PHE 335 HB3 -0.08 -0.03 -0.25 -0.04 3.06 2.66 2kg1A5 PHE 335 HD2 -0.10 -0.07 -0.36 -0.04 7.28 6.71 2kg1A5 PHE 335 HE2 -0.29 -0.01 -0.21 -0.04 7.38 6.84 2kg1A5 PHE 335 HZ -1.38 0.03 -0.13 -0.04 7.32 5.80 2kg1A5 ALA 336 H 0.14 0.19 0.10 -0.55 8.40 8.28 2kg1A5 ALA 336 HA 0.07 0.10 0.96 -0.75 4.34 4.71 2kg1A5 ALA 336 HB3 0.02 0.02 0.17 -0.04 1.41 1.58 2kg1A5 THR 337 H 0.02 0.15 0.11 -0.55 8.28 8.02 2kg1A5 THR 337 HA -0.80 0.04 0.31 -0.75 4.39 3.19 2kg1A5 THR 337 HB -0.15 -0.06 0.20 -0.04 4.32 4.27 2kg1A5 THR 337 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 2kg1A5 HIS 338 H -0.39 0.21 0.14 -0.55 8.41 7.83 2kg1A5 HIS 338 HA -0.18 0.10 0.39 -0.75 4.63 4.18 2kg1A5 HIS 338 HB2 -0.00 0.27 0.11 -0.04 3.26 3.59 2kg1A5 HIS 338 HB3 -0.07 -0.00 0.02 -0.04 3.20 3.10 2kg1A5 HIS 338 HD2 -0.02 0.05 -0.14 -0.04 6.97 6.82 2kg1A5 HIS 338 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2kg1A5 GLU 339 H -0.12 0.06 -0.25 -0.55 8.60 7.74 2kg1A5 GLU 339 HA -0.15 0.11 0.37 -0.75 4.29 3.87 2kg1A5 GLU 339 HB2 -0.07 0.02 0.08 -0.04 2.09 2.08 2kg1A5 GLU 339 HB3 -0.07 0.09 -0.00 -0.04 1.99 1.97 2kg1A5 GLU 339 HG2 -0.03 0.05 0.00 -0.04 2.34 2.33 2kg1A5 GLU 339 HG3 -0.02 -0.12 0.04 -0.04 2.34 2.19 2kg1A5 GLU 340 H -0.13 0.30 -0.14 -0.55 8.60 8.08 2kg1A5 GLU 340 HA -0.12 0.12 0.58 -0.75 4.29 4.12 2kg1A5 GLU 340 HB2 -0.02 0.06 0.16 -0.04 2.09 2.25 2kg1A5 GLU 340 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2kg1A5 GLU 340 HG2 0.15 0.01 -0.09 -0.04 2.34 2.37 2kg1A5 GLU 340 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2kg1A5 ALA 341 H -0.28 0.23 -0.48 -0.55 8.40 7.31 2kg1A5 ALA 341 HA -1.34 0.10 0.23 -0.75 4.34 2.57 2kg1A5 ALA 341 HB3 -0.23 0.03 -0.07 -0.04 1.41 1.10 2kg1A5 VAL 342 H -0.44 0.55 -0.18 -0.55 8.24 7.63 2kg1A5 VAL 342 HA -0.25 0.05 0.62 -0.75 4.13 3.80 2kg1A5 VAL 342 HB -0.17 0.02 0.09 -0.04 2.12 2.02 2kg1A5 VAL 342 HG13 -0.57 0.03 0.02 -0.04 0.97 0.41 2kg1A5 VAL 342 HG23 -0.21 0.03 0.00 -0.04 0.95 0.73 2kg1A5 ALA 343 H -0.25 0.19 -0.55 -0.55 8.40 7.24 2kg1A5 ALA 343 HA -0.11 0.09 0.51 -0.75 4.34 4.08 2kg1A5 ALA 343 HB3 -0.11 0.03 0.12 -0.04 1.41 1.41 2kg1A5 ALA 344 H -0.34 0.13 -0.81 -0.55 8.40 6.84 2kg1A5 ALA 344 HA -0.01 0.23 0.67 -0.75 4.34 4.47 2kg1A5 ALA 344 HB3 -0.50 0.00 -0.06 -0.04 1.41 0.81 2kg1A5 MET 345 H -0.17 0.11 -0.27 -0.55 8.47 7.59 2kg1A5 MET 345 HA 0.00 0.02 0.64 -0.75 4.52 4.43 2kg1A5 MET 345 HB2 -0.11 0.00 0.16 -0.04 2.15 2.17 2kg1A5 MET 345 HB3 -0.10 0.14 0.31 -0.04 2.03 2.34 2kg1A5 MET 345 HG2 -0.05 -0.02 0.12 -0.04 2.63 2.65 2kg1A5 MET 345 HG3 -0.05 -0.01 0.09 -0.04 2.56 2.55 2kg1A5 MET 345 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2kg1A5 SER 346 H 0.00 0.56 -0.27 -0.55 8.46 8.21 2kg1A5 SER 346 HA -0.03 0.12 0.74 -0.75 4.49 4.56 2kg1A5 SER 346 HB2 -0.03 -0.04 0.14 -0.04 3.95 3.98 2kg1A5 SER 346 HB3 -0.04 0.04 -0.27 -0.04 3.93 3.62 2kg1A5 LYS 347 H -0.03 0.09 0.11 -0.55 8.42 8.03 2kg1A5 LYS 347 HA -0.02 0.17 0.79 -0.75 4.32 4.51 2kg1A5 LYS 347 HB2 -0.27 0.03 0.04 -0.04 1.87 1.62 2kg1A5 LYS 347 HB3 -0.05 -0.05 0.14 -0.04 1.79 1.79 2kg1A5 LYS 347 HG2 -0.19 -0.05 -0.34 -0.04 1.46 0.84 2kg1A5 LYS 347 HG3 -0.78 0.14 0.03 -0.04 1.46 0.80 2kg1A5 LYS 347 HD2 -0.03 -0.11 0.09 -0.04 1.69 1.60 2kg1A5 LYS 347 HD3 -0.06 0.11 0.17 -0.04 1.68 1.87 2kg1A5 LYS 347 HE2 -0.22 0.37 0.09 -0.04 2.99 3.19 2kg1A5 LYS 347 HE3 -0.04 -0.13 0.06 -0.04 2.99 2.83 2kg1A5 ASP 348 H -0.03 0.12 -0.03 -0.55 8.40 7.91 2kg1A5 ASP 348 HA -0.06 0.12 0.43 -0.75 4.63 4.36 2kg1A5 ASP 348 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.65 2kg1A5 ASP 348 HB3 -0.10 0.04 0.04 -0.04 2.70 2.64 2kg1A5 ARG 349 H 0.03 0.01 -0.20 -0.55 8.46 7.74 2kg1A5 ARG 349 HA 0.12 0.29 0.87 -0.75 4.34 4.86 2kg1A5 ARG 349 HB2 0.28 -0.00 0.21 -0.04 1.90 2.34 2kg1A5 ARG 349 HB3 0.11 0.04 0.07 -0.04 1.80 1.98 2kg1A5 ARG 349 HG2 0.02 -0.11 -0.08 -0.04 1.67 1.45 2kg1A5 ARG 349 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 2kg1A5 ARG 349 HD2 0.12 0.01 -0.01 -0.04 3.22 3.30 2kg1A5 ARG 349 HD3 0.04 -0.00 -0.09 -0.04 3.22 3.14 2kg1A5 ALA 350 H 0.10 0.48 0.04 -0.55 8.40 8.47 2kg1A5 ALA 350 HA 0.06 0.01 0.42 -0.75 4.34 4.07 2kg1A5 ALA 350 HB3 0.14 -0.01 0.20 -0.04 1.41 1.70 2kg1A5 ASN 351 H 0.10 0.21 0.20 -0.55 8.53 8.50 2kg1A5 ASN 351 HA -0.00 0.08 0.84 -0.75 4.76 4.92 2kg1A5 ASN 351 HB2 0.03 0.06 -0.16 -0.04 2.88 2.78 2kg1A5 ASN 351 HB3 0.02 0.06 -0.04 -0.04 2.79 2.79 2kg1A5 ASN 351 HD21 0.01 0.06 -0.14 -0.04 7.03 6.92 2kg1A5 ASN 351 HD22 0.00 0.04 -0.26 -0.04 7.74 7.48 2kg1A5 MET 352 H -0.09 -0.08 0.09 -0.55 8.47 7.84 2kg1A5 MET 352 HA -0.07 0.24 0.80 -0.75 4.52 4.73 2kg1A5 MET 352 HB2 -0.61 0.09 -0.29 -0.04 2.15 1.30 2kg1A5 MET 352 HB3 -0.29 -0.02 -0.04 -0.04 2.03 1.64 2kg1A5 MET 352 HG2 -0.14 -0.02 -0.22 -0.04 2.63 2.20 2kg1A5 MET 352 HG3 -0.19 0.09 0.02 -0.04 2.56 2.44 2kg1A5 MET 352 HE3 -0.82 0.02 -0.18 -0.04 2.10 1.08 2kg1A5 GLN 353 H -0.09 -0.12 0.12 -0.55 8.47 7.83 2kg1A5 GLN 353 HA 0.01 0.19 0.58 -0.75 4.36 4.39 2kg1A5 GLN 353 HB2 0.13 0.04 -0.01 -0.04 2.15 2.27 2kg1A5 GLN 353 HB3 0.01 0.18 0.03 -0.04 2.02 2.20 2kg1A5 GLN 353 HG2 -0.12 -0.06 -0.19 -0.04 2.40 1.99 2kg1A5 GLN 353 HG3 -0.10 -0.13 0.08 -0.04 2.39 2.20 2kg1A5 GLN 353 HE21 -0.05 0.07 -0.15 -0.04 6.97 6.80 2kg1A5 GLN 353 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2kg1A5 HIS 354 H -0.18 -0.00 0.23 -0.55 8.41 7.91 2kg1A5 HIS 354 HA -0.02 0.18 0.67 -0.75 4.63 4.70 2kg1A5 HIS 354 HB2 -0.02 0.03 0.16 -0.04 3.26 3.39 2kg1A5 HIS 354 HB3 -0.03 0.07 -0.32 -0.04 3.20 2.89 2kg1A5 HIS 354 HD2 -0.04 -0.04 -0.08 -0.04 6.97 6.76 2kg1A5 HIS 354 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 2kg1A5 ARG 355 H -0.26 -0.10 0.19 -0.55 8.46 7.74 2kg1A5 ARG 355 HA -0.10 0.11 0.71 -0.75 4.34 4.30 2kg1A5 ARG 355 HB2 -0.72 -0.14 -0.12 -0.04 1.90 0.88 2kg1A5 ARG 355 HB3 -0.36 0.22 0.04 -0.04 1.80 1.66 2kg1A5 ARG 355 HG2 -0.30 -0.03 -0.01 -0.04 1.67 1.29 2kg1A5 ARG 355 HG3 -0.21 0.04 0.07 -0.04 1.67 1.52 2kg1A5 ARG 355 HD2 -0.06 0.02 0.27 -0.04 3.22 3.41 2kg1A5 ARG 355 HD3 -0.09 0.02 0.01 -0.04 3.22 3.11 2kg1A5 TYR 356 H 0.16 0.10 0.14 -0.55 8.29 8.14 2kg1A5 TYR 356 HA -0.11 -0.08 0.41 -0.75 4.56 4.02 2kg1A5 TYR 356 HB2 -0.05 0.35 0.18 -0.04 3.06 3.51 2kg1A5 TYR 356 HB3 -0.06 -0.11 0.12 -0.04 2.98 2.90 2kg1A5 TYR 356 HD2 -0.04 0.13 0.02 -0.04 7.15 7.22 2kg1A5 TYR 356 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 2kg1A5 ILE 357 H 0.06 0.88 0.26 -0.55 8.25 8.91 2kg1A5 ILE 357 HA -0.23 0.13 0.98 -0.75 4.18 4.30 2kg1A5 ILE 357 HB -0.30 0.01 -0.25 -0.04 1.89 1.32 2kg1A5 ILE 357 HG12 -0.27 -0.08 -0.37 -0.04 1.49 0.72 2kg1A5 ILE 357 HG13 -0.60 -0.03 -0.27 -0.04 1.21 0.26 2kg1A5 ILE 357 HG23 -0.30 0.00 -0.12 -0.04 0.93 0.48 2kg1A5 ILE 357 HD13 -0.29 0.03 -0.36 -0.04 0.88 0.22 2kg1A5 GLU 358 H -0.07 0.64 0.38 -0.55 8.60 9.01 2kg1A5 GLU 358 HA 0.06 0.30 0.89 -0.75 4.29 4.79 2kg1A5 GLU 358 HB2 0.02 -0.11 -0.01 -0.04 2.09 1.95 2kg1A5 GLU 358 HB3 0.09 0.06 0.11 -0.04 1.99 2.21 2kg1A5 GLU 358 HG2 0.15 0.14 -0.06 -0.04 2.34 2.54 2kg1A5 GLU 358 HG3 -0.17 -0.09 -0.53 -0.04 2.34 1.50 2kg1A5 LEU 359 H 0.07 0.57 0.23 -0.55 8.37 8.70 2kg1A5 LEU 359 HA 0.23 0.07 0.53 -0.75 4.35 4.42 2kg1A5 LEU 359 HB2 0.39 0.14 0.08 -0.04 1.64 2.20 2kg1A5 LEU 359 HB3 0.08 -0.00 -0.11 -0.04 1.64 1.56 2kg1A5 LEU 359 HG -0.34 0.05 -0.11 -0.04 1.64 1.20 2kg1A5 LEU 359 HD13 0.01 -0.04 -0.23 -0.04 0.93 0.62 2kg1A5 LEU 359 HD23 0.31 -0.02 -0.20 -0.04 0.89 0.93 2kg1A5 PHE 360 H 0.40 0.24 0.11 -0.55 8.34 8.53 2kg1A5 PHE 360 HA 0.13 0.16 0.97 -0.75 4.62 5.13 2kg1A5 PHE 360 HB2 0.10 -0.02 -0.16 -0.04 3.15 3.02 2kg1A5 PHE 360 HB3 0.16 -0.00 0.05 -0.04 3.06 3.23 2kg1A5 PHE 360 HD2 0.07 0.05 -0.07 -0.04 7.28 7.29 2kg1A5 PHE 360 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.37 2kg1A5 PHE 360 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 2kg1A5 LEU 361 H 0.21 0.15 0.18 -0.55 8.37 8.37 2kg1A5 LEU 361 HA 0.20 0.05 0.33 -0.75 4.35 4.17 2kg1A5 LEU 361 HB2 0.12 0.05 0.18 -0.04 1.64 1.95 2kg1A5 LEU 361 HB3 0.20 -0.02 0.07 -0.04 1.64 1.85 2kg1A5 LEU 361 HG 0.12 0.02 0.00 -0.04 1.64 1.74 2kg1A5 LEU 361 HD13 0.20 -0.06 0.03 -0.04 0.93 1.06 2kg1A5 LEU 361 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 2kg1A5 ASN 362 H 0.16 0.36 0.25 -0.55 8.53 8.76 2kg1A5 ASN 362 HA 0.14 0.08 0.65 -0.75 4.76 4.88 2kg1A5 ASN 362 HB2 0.17 0.11 -0.16 -0.04 2.88 2.96 2kg1A5 ASN 362 HB3 -0.06 -0.01 -0.16 -0.04 2.79 2.51 2kg1A5 ASN 362 HD21 -0.19 -0.04 -0.10 -0.04 7.03 6.66 2kg1A5 ASN 362 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.64 2kg1A5 SER 363 H 0.14 -0.11 0.12 -0.55 8.46 8.06 2kg1A5 SER 363 HA 0.02 0.19 0.66 -0.75 4.49 4.61 2kg1A5 SER 363 HB2 0.24 0.00 0.11 -0.04 3.95 4.27 2kg1A5 SER 363 HB3 0.19 -0.05 -0.08 -0.04 3.93 3.95 2kg1A5 THR 364 H 0.12 -0.11 0.14 -0.55 8.28 7.88 2kg1A5 THR 364 HA -0.35 0.08 0.31 -0.75 4.39 3.68 2kg1A5 THR 364 HB -0.03 0.06 0.04 -0.04 4.32 4.35 2kg1A5 THR 364 HG23 -0.04 -0.06 -0.18 -0.04 1.22 0.90 2kg1A5 THR 365 H -0.23 0.15 0.18 -0.55 8.28 7.83 2kg1A5 THR 365 HA 0.01 0.17 0.88 -0.75 4.39 4.69 2kg1A5 THR 365 HB -0.38 -0.02 -0.09 -0.04 4.32 3.79 2kg1A5 THR 365 HG23 -0.10 0.01 -0.03 -0.04 1.22 1.06 2kg1A5 GLY 366 H -0.06 0.09 0.04 -0.55 8.43 7.96 2kg1A5 GLY 366 HA2 -0.01 0.20 0.81 -0.51 4.01 4.51 2kg1A5 GLY 366 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 2kg1A5 ALA 367 H -0.02 0.20 -0.02 -0.55 8.40 8.01 2kg1A5 ALA 367 HA -0.06 0.14 0.70 -0.75 4.34 4.37 2kg1A5 ALA 367 HB3 -0.07 0.07 -0.03 -0.04 1.41 1.35 2kg1A5 SER 368 H -0.10 0.31 0.23 -0.55 8.46 8.34 2kg1A5 SER 368 HA -0.29 0.15 0.57 -0.75 4.49 4.17 2kg1A5 SER 368 HB2 -0.09 -0.24 0.20 -0.04 3.95 3.77 2kg1A5 SER 368 HB3 -0.06 0.12 -0.20 -0.04 3.93 3.75 2kg1A5 ASN 369 H -0.09 -0.04 0.21 -0.55 8.53 8.07 2kg1A5 ASN 369 HA -0.07 0.22 0.74 -0.75 4.76 4.89 2kg1A5 ASN 369 HB2 -0.07 0.18 -0.08 -0.04 2.88 2.88 2kg1A5 ASN 369 HB3 -0.03 -0.10 0.15 -0.04 2.79 2.77 2kg1A5 ASN 369 HD21 -0.03 0.00 0.04 -0.04 7.03 7.00 2kg1A5 ASN 369 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 2kg1A5 GLY 370 H -0.17 0.04 0.12 -0.55 8.43 7.88 2kg1A5 GLY 370 HA2 -0.13 0.30 0.84 -0.51 4.01 4.50 2kg1A5 GLY 370 HA3 -0.70 -0.10 0.35 -0.51 4.01 3.06 2kg1A5 ALA 371 H -0.58 0.14 0.14 -0.55 8.40 7.55 2kg1A5 ALA 371 HA -0.17 0.15 0.66 -0.75 4.34 4.22 2kg1A5 ALA 371 HB3 -0.04 0.06 0.01 -0.04 1.41 1.40 2kg1A5 TYR 372 H -0.72 0.00 0.10 -0.55 8.29 7.13 2kg1A5 TYR 372 HA 0.01 0.32 0.82 -0.75 4.56 4.96 2kg1A5 TYR 372 HB2 0.02 0.06 0.13 -0.04 3.06 3.22 2kg1A5 TYR 372 HB3 0.01 0.11 -0.07 -0.04 2.98 2.99 2kg1A5 TYR 372 HD2 0.01 0.04 -0.13 -0.04 7.15 7.03 2kg1A5 TYR 372 HE2 0.01 0.13 0.08 -0.04 6.85 7.04 2kg1A5 SER 373 H -0.10 0.04 -0.03 -0.55 8.46 7.82 2kg1A5 SER 373 HA -0.01 -0.00 0.36 -0.75 4.49 4.09 2kg1A5 SER 373 HB2 0.05 0.10 -0.10 -0.04 3.95 3.95 2kg1A5 SER 373 HB3 0.03 0.13 0.12 -0.04 3.93 4.16 2kg1A5 SER 374 H 0.15 0.05 -0.05 -0.55 8.46 8.06 2kg1A5 SER 374 HA 0.17 -0.14 0.44 -0.75 4.49 4.21 2kg1A5 SER 374 HB2 0.13 -0.12 0.07 -0.04 3.95 3.98 2kg1A5 SER 374 HB3 0.37 0.09 0.12 -0.04 3.93 4.47 2kg1A5 GLN 375 H 0.06 0.12 -0.75 -0.55 8.47 7.35 2kg1A5 GLN 375 HA 0.05 0.11 0.64 -0.75 4.36 4.40 2kg1A5 GLN 375 HB2 0.04 0.11 -0.24 -0.04 2.15 2.03 2kg1A5 GLN 375 HB3 0.03 0.00 -0.10 -0.04 2.02 1.92 2kg1A5 GLN 375 HG2 0.03 0.10 -0.09 -0.04 2.40 2.40 2kg1A5 GLN 375 HG3 0.02 -0.20 -0.18 -0.04 2.39 1.99 2kg1A5 GLN 375 HE21 0.03 0.04 -0.04 -0.04 6.97 6.96 2kg1A5 GLN 375 HE22 0.03 0.08 0.00 -0.04 7.69 7.76 2kg1A5 VAL 376 H 0.03 0.07 0.13 -0.55 8.24 7.92 2kg1A5 VAL 376 HA 0.01 0.12 0.55 -0.75 4.13 4.05 2kg1A5 VAL 376 HB 0.02 0.15 -0.31 -0.04 2.12 1.95 2kg1A5 VAL 376 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 2kg1A5 VAL 376 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 2kg1A5 MET 377 H 0.02 0.04 0.13 -0.55 8.47 8.10 2kg1A5 MET 377 HA 0.01 0.19 0.82 -0.75 4.52 4.79 2kg1A5 MET 377 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 2kg1A5 MET 377 HB3 0.01 0.12 0.19 -0.04 2.03 2.31 2kg1A5 MET 377 HG2 0.00 0.15 -0.11 -0.04 2.63 2.63 2kg1A5 MET 377 HG3 0.01 -0.16 -0.33 -0.04 2.56 2.05 2kg1A5 MET 377 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 2kg1A5 GLN 378 H 0.01 -0.01 -0.06 -0.55 8.47 7.86 2kg1A5 GLN 378 HA 0.01 0.27 0.72 -0.75 4.36 4.61 2kg1A5 GLN 378 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.04 2kg1A5 GLN 378 HB3 0.01 0.09 0.15 -0.04 2.02 2.22 2kg1A5 GLN 378 HG2 0.01 0.16 -0.03 -0.04 2.40 2.50 2kg1A5 GLN 378 HG3 0.01 -0.18 -0.45 -0.04 2.39 1.73 2kg1A5 GLN 378 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 2kg1A5 GLN 378 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2kg1A5 GLY 379 H 0.01 -0.36 0.00 -0.55 8.43 7.53 2kg1A5 GLY 379 HA2 0.00 0.17 0.38 -0.51 4.01 4.05 2kg1A5 GLY 379 HA3 0.00 0.11 0.27 -0.51 4.01 3.89 2kg1A5 MET 380 H 0.00 -0.37 0.02 -0.55 8.47 7.57 2kg1A5 MET 380 HA 0.00 0.22 0.66 -0.75 4.52 4.65 2kg1A5 MET 380 HB2 0.00 0.03 0.02 -0.04 2.15 2.17 2kg1A5 MET 380 HB3 0.00 0.06 0.17 -0.04 2.03 2.22 2kg1A5 MET 380 HG2 -0.00 0.14 -0.02 -0.04 2.63 2.71 2kg1A5 MET 380 HG3 0.00 -0.17 -0.56 -0.04 2.56 1.79 2kg1A5 MET 380 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2kg1A5 GLY 381 H 0.00 -0.23 -0.07 -0.55 8.43 7.59 2kg1A5 GLY 381 HA2 -0.00 0.14 0.21 -0.51 4.01 3.85 2kg1A5 GLY 381 HA3 -0.00 0.18 0.27 -0.51 4.01 3.95