============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 10 0.900 52.918 44.392 172.051 -99.200 -91.000 TYR 17 0.840 43.994 47.318 171.501 -99.200 -91.000 TYR 51 0.840 21.587 59.496 173.462 -99.200 -91.000 PHE 54 1.000 15.422 58.991 172.979 -99.200 -91.000 HIS 57 0.900 13.273 52.291 169.602 -99.200 -91.000 HIS 74 0.900 -0.118 68.419 148.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1am9C1 GLN 319 HA 0.00 -0.11 0.22 -0.75 4.36 3.72 1am9C1 GLN 319 HB2 0.00 0.01 -0.02 -0.04 2.15 2.10 1am9C1 GLN 319 HB3 0.01 -0.06 -0.17 -0.04 2.02 1.75 1am9C1 GLN 319 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1am9C1 GLN 319 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 1am9C1 GLN 319 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1am9C1 GLN 319 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1am9C1 SER 320 H 0.00 0.03 0.13 -0.55 8.46 8.07 1am9C1 SER 320 HA 0.00 0.23 0.61 -0.75 4.49 4.58 1am9C1 SER 320 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1am9C1 SER 320 HB3 0.00 0.14 0.09 -0.04 3.93 4.12 1am9C1 ARG 321 H 0.00 0.22 0.17 -0.55 8.46 8.29 1am9C1 ARG 321 HA -0.00 0.12 0.33 -0.75 4.34 4.03 1am9C1 GLY 322 H 0.00 0.11 -0.09 -0.55 8.43 7.91 1am9C1 GLY 322 HA2 0.01 0.10 0.41 -0.51 4.01 4.01 1am9C1 GLY 322 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1am9C1 GLU 323 H 0.01 0.03 -0.36 -0.55 8.60 7.74 1am9C1 GLU 323 HA 0.01 0.06 0.40 -0.75 4.29 4.01 1am9C1 GLU 323 HB2 0.01 -0.01 0.19 -0.04 2.09 2.24 1am9C1 GLU 323 HB3 0.01 0.09 0.02 -0.04 1.99 2.06 1am9C1 GLU 323 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1am9C1 GLU 323 HG3 0.01 -0.07 0.04 -0.04 2.34 2.27 1am9C1 LYS 324 H 0.01 0.70 -0.09 -0.55 8.42 8.48 1am9C1 LYS 324 HA 0.02 0.04 0.36 -0.75 4.32 3.98 1am9C1 LYS 324 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1am9C1 LYS 324 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1am9C1 LYS 324 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 1am9C1 LYS 324 HG3 -0.00 0.11 -0.30 -0.04 1.46 1.23 1am9C1 LYS 324 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 1am9C1 LYS 324 HD3 -0.01 -0.07 -0.08 -0.04 1.68 1.48 1am9C1 LYS 324 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1am9C1 LYS 324 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1am9C1 ARG 325 H 0.02 0.56 -0.16 -0.55 8.46 8.33 1am9C1 ARG 325 HA 0.08 -0.00 0.37 -0.75 4.34 4.04 1am9C1 ARG 325 HB2 0.02 0.17 0.19 -0.04 1.90 2.24 1am9C1 ARG 325 HB3 0.03 0.07 0.21 -0.04 1.80 2.07 1am9C1 ARG 325 HG2 0.05 -0.03 -0.02 -0.04 1.67 1.63 1am9C1 ARG 325 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 1am9C1 ARG 325 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1am9C1 ARG 325 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1am9C1 THR 326 H 0.03 0.69 0.06 -0.55 8.28 8.51 1am9C1 THR 326 HA 0.02 -0.01 0.37 -0.75 4.39 4.01 1am9C1 THR 326 HB 0.02 0.07 0.16 -0.04 4.32 4.53 1am9C1 THR 326 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1am9C1 ALA 327 H 0.04 0.62 -0.29 -0.55 8.40 8.22 1am9C1 ALA 327 HA 0.02 0.01 0.53 -0.75 4.34 4.15 1am9C1 ALA 327 HB3 0.03 0.02 0.14 -0.04 1.41 1.57 1am9C1 HIS 328 H 0.13 0.94 0.13 -0.55 8.41 9.06 1am9C1 HIS 328 HA -0.00 -0.03 0.41 -0.75 4.63 4.25 1am9C1 HIS 328 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 1am9C1 HIS 328 HB3 -0.00 0.11 0.17 -0.04 3.20 3.44 1am9C1 HIS 328 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.86 1am9C1 HIS 328 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1am9C1 ASN 329 H 0.01 0.63 -0.24 -0.55 8.53 8.39 1am9C1 ASN 329 HA -0.18 0.01 0.56 -0.75 4.76 4.39 1am9C1 ASN 329 HB2 -0.01 0.16 0.13 -0.04 2.88 3.11 1am9C1 ASN 329 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 1am9C1 ASN 329 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 1am9C1 ASN 329 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1am9C1 ALA 330 H -0.02 0.46 -0.19 -0.55 8.40 8.10 1am9C1 ALA 330 HA -0.02 0.02 0.49 -0.75 4.34 4.08 1am9C1 ALA 330 HB3 0.00 0.04 0.17 -0.04 1.41 1.58 1am9C1 ILE 331 H -0.03 0.49 -0.12 -0.55 8.25 8.05 1am9C1 ILE 331 HA 0.02 0.03 0.46 -0.75 4.18 3.93 1am9C1 ILE 331 HB 0.01 0.10 0.27 -0.04 1.89 2.22 1am9C1 ILE 331 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 1am9C1 ILE 331 HG13 0.03 0.15 0.01 -0.04 1.21 1.36 1am9C1 ILE 331 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 1am9C1 ILE 331 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 1am9C1 GLU 332 H -0.21 0.80 0.02 -0.55 8.60 8.66 1am9C1 GLU 332 HA 0.05 -0.03 0.35 -0.75 4.29 3.90 1am9C1 GLU 332 HB2 -0.44 0.05 0.17 -0.04 2.09 1.83 1am9C1 GLU 332 HB3 -0.20 0.12 0.19 -0.04 1.99 2.05 1am9C1 GLU 332 HG2 -0.05 0.00 0.02 -0.04 2.34 2.27 1am9C1 GLU 332 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 1am9C1 LYS 333 H -0.03 0.38 -0.52 -0.55 8.42 7.70 1am9C1 LYS 333 HA -0.00 -0.01 0.46 -0.75 4.32 4.02 1am9C1 LYS 333 HB2 -0.02 0.06 0.15 -0.04 1.87 2.03 1am9C1 LYS 333 HB3 -0.01 0.20 0.20 -0.04 1.79 2.13 1am9C1 LYS 333 HG2 -0.01 -0.04 -0.22 -0.04 1.46 1.16 1am9C1 LYS 333 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 1am9C1 LYS 333 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1am9C1 LYS 333 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1am9C1 LYS 333 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1am9C1 LYS 333 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1am9C1 ARG 334 H 0.02 0.53 -0.08 -0.55 8.46 8.38 1am9C1 ARG 334 HA 0.01 -0.02 0.49 -0.75 4.34 4.06 1am9C1 ARG 334 HB2 0.02 -0.04 0.15 -0.04 1.90 1.99 1am9C1 ARG 334 HB3 0.03 0.24 0.30 -0.04 1.80 2.33 1am9C1 ARG 334 HG2 0.06 0.02 -0.18 -0.04 1.67 1.53 1am9C1 ARG 334 HG3 0.03 -0.08 -0.01 -0.04 1.67 1.57 1am9C1 ARG 334 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 1am9C1 ARG 334 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1am9C1 TYR 335 H 0.13 0.42 -0.21 -0.55 8.29 8.09 1am9C1 TYR 335 HA -0.00 0.02 0.38 -0.75 4.56 4.20 1am9C1 TYR 335 HB2 -0.01 0.00 0.03 -0.04 3.06 3.04 1am9C1 TYR 335 HB3 -0.03 0.13 0.19 -0.04 2.98 3.23 1am9C1 TYR 335 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.12 1am9C1 TYR 335 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1am9C1 ARG 336 H 0.01 0.69 -0.02 -0.55 8.46 8.58 1am9C1 ARG 336 HA -0.29 -0.01 0.55 -0.75 4.34 3.83 1am9C1 ARG 336 HB2 -0.03 0.20 0.26 -0.04 1.90 2.28 1am9C1 ARG 336 HB3 -0.06 -0.08 0.04 -0.04 1.80 1.66 1am9C1 ARG 336 HG2 -0.04 -0.07 0.09 -0.04 1.67 1.60 1am9C1 ARG 336 HG3 0.04 0.12 0.12 -0.04 1.67 1.91 1am9C1 ARG 336 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.18 1am9C1 ARG 336 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 1am9C1 SER 337 H -0.05 0.57 -0.10 -0.55 8.46 8.33 1am9C1 SER 337 HA -0.05 -0.06 0.40 -0.75 4.49 4.02 1am9C1 SER 337 HB2 -0.02 0.10 0.03 -0.04 3.95 4.01 1am9C1 SER 337 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.90 1am9C1 SER 338 H -0.08 0.51 -0.32 -0.55 8.46 8.02 1am9C1 SER 338 HA -0.03 -0.01 0.32 -0.75 4.49 4.02 1am9C1 SER 338 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.92 1am9C1 SER 338 HB3 -0.01 0.08 0.15 -0.04 3.93 4.12 1am9C1 ILE 339 H -0.20 0.37 -0.41 -0.55 8.25 7.47 1am9C1 ILE 339 HA -0.09 0.12 0.76 -0.75 4.18 4.22 1am9C1 ILE 339 HB -0.24 0.10 0.24 -0.04 1.89 1.95 1am9C1 ILE 339 HG12 -0.13 -0.01 -0.02 -0.04 1.49 1.29 1am9C1 ILE 339 HG13 -0.38 0.10 -0.01 -0.04 1.21 0.88 1am9C1 ILE 339 HG23 -0.08 -0.03 -0.06 -0.04 0.93 0.72 1am9C1 ILE 339 HD13 -0.24 -0.01 0.00 -0.04 0.88 0.59 1am9C1 ASN 340 H -0.10 0.83 0.27 -0.55 8.53 8.98 1am9C1 ASN 340 HA -0.05 -0.04 0.29 -0.75 4.76 4.22 1am9C1 ASN 340 HB2 -0.05 0.06 0.10 -0.04 2.88 2.94 1am9C1 ASN 340 HB3 -0.03 -0.03 0.08 -0.04 2.79 2.77 1am9C1 ASN 340 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.95 1am9C1 ASN 340 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 1am9C1 ASP 341 H -0.05 0.68 -0.23 -0.55 8.40 8.26 1am9C1 ASP 341 HA -0.02 0.01 0.37 -0.75 4.63 4.24 1am9C1 ASP 341 HB2 -0.03 0.21 0.05 -0.04 2.71 2.91 1am9C1 ASP 341 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.62 1am9C1 LYS 342 H -0.03 0.40 -0.31 -0.55 8.42 7.93 1am9C1 LYS 342 HA -0.01 0.05 0.65 -0.75 4.32 4.26 1am9C1 LYS 342 HB2 -0.02 0.16 0.22 -0.04 1.87 2.19 1am9C1 LYS 342 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 1am9C1 LYS 342 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 1am9C1 LYS 342 HG3 -0.02 0.07 0.05 -0.04 1.46 1.53 1am9C1 LYS 342 HD2 -0.02 0.12 0.14 -0.04 1.69 1.89 1am9C1 LYS 342 HD3 -0.01 -0.08 0.05 -0.04 1.68 1.61 1am9C1 LYS 342 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.93 1am9C1 LYS 342 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 1am9C1 ILE 343 H -0.02 0.49 -0.08 -0.55 8.25 8.08 1am9C1 ILE 343 HA -0.01 0.02 0.42 -0.75 4.18 3.86 1am9C1 ILE 343 HB -0.02 0.12 0.15 -0.04 1.89 2.10 1am9C1 ILE 343 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.42 1am9C1 ILE 343 HG13 -0.02 0.12 -0.00 -0.04 1.21 1.26 1am9C1 ILE 343 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1am9C1 ILE 343 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 1am9C1 ILE 344 H -0.01 0.45 -0.22 -0.55 8.25 7.92 1am9C1 ILE 344 HA -0.01 0.03 0.36 -0.75 4.18 3.81 1am9C1 ILE 344 HB -0.01 0.14 0.13 -0.04 1.89 2.11 1am9C1 ILE 344 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 1am9C1 ILE 344 HG13 -0.01 0.08 0.09 -0.04 1.21 1.32 1am9C1 ILE 344 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 1am9C1 ILE 344 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1am9C1 GLU 345 H -0.00 0.41 -0.21 -0.55 8.60 8.25 1am9C1 GLU 345 HA 0.00 0.01 0.45 -0.75 4.29 4.01 1am9C1 GLU 345 HB2 0.00 0.09 0.29 -0.04 2.09 2.43 1am9C1 GLU 345 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1am9C1 GLU 345 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1am9C1 GLU 345 HG3 0.00 0.01 0.08 -0.04 2.34 2.40 1am9C1 LEU 346 H 0.01 0.61 -0.20 -0.55 8.37 8.24 1am9C1 LEU 346 HA 0.04 0.01 0.36 -0.75 4.35 4.01 1am9C1 LEU 346 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1am9C1 LEU 346 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 1am9C1 LEU 346 HG 0.01 0.12 0.04 -0.04 1.64 1.78 1am9C1 LEU 346 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 1am9C1 LEU 346 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 1am9C1 LYS 347 H 0.00 0.52 -0.29 -0.55 8.42 8.10 1am9C1 LYS 347 HA -0.01 -0.05 0.41 -0.75 4.32 3.92 1am9C1 LYS 347 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1am9C1 LYS 347 HB3 -0.01 0.17 0.12 -0.04 1.79 2.03 1am9C1 LYS 347 HG2 -0.02 -0.09 -0.11 -0.04 1.46 1.20 1am9C1 LYS 347 HG3 -0.01 -0.08 -0.07 -0.04 1.46 1.25 1am9C1 LYS 347 HD2 -0.01 -0.11 -0.17 -0.04 1.69 1.36 1am9C1 LYS 347 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 1am9C1 LYS 347 HE2 -0.01 -0.06 -0.70 -0.04 2.99 2.17 1am9C1 LYS 347 HE3 -0.02 -0.04 -0.41 -0.04 2.99 2.48 1am9C1 ASP 348 H 0.00 0.66 -0.15 -0.55 8.40 8.36 1am9C1 ASP 348 HA -0.01 0.00 -0.08 -0.75 4.63 3.78 1am9C1 ASP 348 HB2 0.01 0.17 0.14 -0.04 2.71 2.98 1am9C1 ASP 348 HB3 0.00 -0.12 0.02 -0.04 2.70 2.55 1am9C1 LEU 349 H 0.02 0.37 -0.38 -0.55 8.37 7.84 1am9C1 LEU 349 HA 0.04 0.03 0.37 -0.75 4.35 4.03 1am9C1 LEU 349 HB2 0.08 0.09 0.14 -0.04 1.64 1.91 1am9C1 LEU 349 HB3 0.19 -0.04 0.01 -0.04 1.64 1.76 1am9C1 LEU 349 HG 0.05 0.06 0.01 -0.04 1.64 1.71 1am9C1 LEU 349 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 1am9C1 LEU 349 HD23 0.09 -0.01 0.01 -0.04 0.89 0.93 1am9C1 VAL 350 H -0.02 0.39 -0.20 -0.55 8.24 7.86 1am9C1 VAL 350 HA -0.32 0.20 0.95 -0.75 4.13 4.20 1am9C1 VAL 350 HB -0.11 -0.07 -0.04 -0.04 2.12 1.86 1am9C1 VAL 350 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 1am9C1 VAL 350 HG23 -0.02 0.09 0.01 -0.04 0.95 1.00 1am9C1 VAL 351 H -0.05 0.65 0.10 -0.55 8.24 8.39 1am9C1 VAL 351 HA -0.08 0.17 0.73 -0.75 4.13 4.19 1am9C1 VAL 351 HB -0.04 -0.08 0.15 -0.04 2.12 2.11 1am9C1 VAL 351 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 1am9C1 VAL 351 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 1am9C1 GLY 352 H -0.04 0.21 -0.08 -0.55 8.43 7.98 1am9C1 GLY 352 HA2 -0.02 0.21 0.51 -0.51 4.01 4.20 1am9C1 GLY 352 HA3 -0.03 0.02 0.45 -0.51 4.01 3.94 1am9C1 THR 353 H -0.01 0.13 0.18 -0.55 8.28 8.04 1am9C1 THR 353 HA -0.01 0.07 0.31 -0.75 4.39 4.00 1am9C1 GLU 354 H -0.01 -0.01 -0.20 -0.55 8.60 7.83 1am9C1 GLU 354 HA -0.01 0.13 0.57 -0.75 4.29 4.23 1am9C1 ALA 355 H -0.02 0.15 -0.16 -0.55 8.40 7.83 1am9C1 ALA 355 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 1am9C1 ALA 355 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 1am9C1 LYS 356 H -0.01 0.20 0.16 -0.55 8.42 8.22 1am9C1 LYS 356 HA -0.01 0.17 0.78 -0.75 4.32 4.51 1am9C1 LEU 357 H -0.01 0.36 0.13 -0.55 8.37 8.30 1am9C1 LEU 357 HA -0.01 0.09 0.65 -0.75 4.35 4.32 1am9C1 LEU 357 HB2 -0.02 0.13 -0.21 -0.04 1.64 1.50 1am9C1 LEU 357 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 1am9C1 LEU 357 HG -0.01 0.01 -0.16 -0.04 1.64 1.44 1am9C1 LEU 357 HD13 -0.01 -0.05 0.04 -0.04 0.93 0.87 1am9C1 LEU 357 HD23 -0.02 0.03 -0.18 -0.04 0.89 0.68 1am9C1 ASN 358 H -0.01 0.14 0.13 -0.55 8.53 8.24 1am9C1 ASN 358 HA -0.01 0.19 0.67 -0.75 4.76 4.86 1am9C1 ASN 358 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.91 1am9C1 ASN 358 HB3 -0.01 0.11 0.09 -0.04 2.79 2.95 1am9C1 ASN 358 HD21 -0.00 0.08 -0.02 -0.04 7.03 7.05 1am9C1 ASN 358 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.59 1am9C1 LYS 359 H -0.01 0.20 0.18 -0.55 8.42 8.23 1am9C1 LYS 359 HA -0.01 0.12 0.24 -0.75 4.32 3.91 1am9C1 LYS 359 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1am9C1 LYS 359 HB3 -0.01 0.05 0.02 -0.04 1.79 1.82 1am9C1 LYS 359 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1am9C1 LYS 359 HG3 -0.01 -0.01 0.14 -0.04 1.46 1.54 1am9C1 LYS 359 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1am9C1 LYS 359 HD3 -0.02 0.02 0.03 -0.04 1.68 1.66 1am9C1 LYS 359 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1am9C1 LYS 359 HE3 -0.01 0.01 0.05 -0.04 2.99 2.99 1am9C1 SER 360 H -0.00 0.13 -0.03 -0.55 8.46 8.01 1am9C1 SER 360 HA 0.00 0.12 0.46 -0.75 4.49 4.31 1am9C1 SER 360 HB2 0.00 0.06 0.03 -0.04 3.95 4.01 1am9C1 SER 360 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1am9C1 ALA 361 H -0.00 0.14 -0.26 -0.55 8.40 7.73 1am9C1 ALA 361 HA 0.00 0.09 0.45 -0.75 4.34 4.12 1am9C1 ALA 361 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1am9C1 VAL 362 H -0.00 0.48 -0.15 -0.55 8.24 8.02 1am9C1 VAL 362 HA -0.00 0.07 0.38 -0.75 4.13 3.83 1am9C1 VAL 362 HB -0.00 0.07 0.02 -0.04 2.12 2.18 1am9C1 VAL 362 HG13 0.00 0.04 -0.29 -0.04 0.97 0.69 1am9C1 VAL 362 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.76 1am9C1 LEU 363 H 0.00 0.51 -0.12 -0.55 8.37 8.22 1am9C1 LEU 363 HA 0.02 0.04 0.41 -0.75 4.35 4.07 1am9C1 LEU 363 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 1am9C1 LEU 363 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1am9C1 LEU 363 HG 0.00 0.24 0.11 -0.04 1.64 1.95 1am9C1 LEU 363 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1am9C1 LEU 363 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1am9C1 ARG 364 H 0.01 0.34 -0.36 -0.55 8.46 7.90 1am9C1 ARG 364 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1am9C1 ARG 364 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 1am9C1 ARG 364 HB3 0.01 0.09 0.21 -0.04 1.80 2.06 1am9C1 ARG 364 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1am9C1 ARG 364 HG3 0.02 -0.01 -0.27 -0.04 1.67 1.37 1am9C1 ARG 364 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1am9C1 ARG 364 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 1am9C1 LYS 365 H 0.01 0.54 -0.13 -0.55 8.42 8.29 1am9C1 LYS 365 HA 0.02 0.01 0.49 -0.75 4.32 4.09 1am9C1 LYS 365 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 1am9C1 LYS 365 HB3 -0.03 0.00 -0.01 -0.04 1.79 1.72 1am9C1 LYS 365 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1am9C1 LYS 365 HG3 -0.01 0.15 0.08 -0.04 1.46 1.63 1am9C1 LYS 365 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 1am9C1 LYS 365 HD3 -0.06 0.10 -0.07 -0.04 1.68 1.62 1am9C1 LYS 365 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1am9C1 LYS 365 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1am9C1 ALA 366 H 0.04 0.66 -0.14 -0.55 8.40 8.42 1am9C1 ALA 366 HA 0.15 0.03 0.49 -0.75 4.34 4.25 1am9C1 ALA 366 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1am9C1 ILE 367 H 0.05 0.47 -0.25 -0.55 8.25 7.96 1am9C1 ILE 367 HA 0.03 0.02 0.41 -0.75 4.18 3.88 1am9C1 ILE 367 HB 0.03 0.15 0.19 -0.04 1.89 2.22 1am9C1 ILE 367 HG12 0.02 -0.06 0.05 -0.04 1.49 1.45 1am9C1 ILE 367 HG13 0.02 0.17 0.12 -0.04 1.21 1.49 1am9C1 ILE 367 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1am9C1 ILE 367 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.81 1am9C1 ASP 368 H 0.07 0.43 -0.12 -0.55 8.40 8.24 1am9C1 ASP 368 HA 0.08 0.03 0.57 -0.75 4.63 4.55 1am9C1 ASP 368 HB2 0.08 0.09 0.07 -0.04 2.71 2.90 1am9C1 ASP 368 HB3 0.09 -0.04 0.06 -0.04 2.70 2.77 1am9C1 TYR 369 H 0.21 0.60 -0.13 -0.55 8.29 8.42 1am9C1 TYR 369 HA 0.15 0.03 0.64 -0.75 4.56 4.63 1am9C1 TYR 369 HB2 0.04 0.15 0.15 -0.04 3.06 3.36 1am9C1 TYR 369 HB3 0.04 0.04 0.16 -0.04 2.98 3.19 1am9C1 TYR 369 HD2 0.12 -0.04 0.03 -0.04 7.15 7.22 1am9C1 TYR 369 HE2 0.13 -0.00 0.01 -0.04 6.85 6.94 1am9C1 ILE 370 H 0.07 0.63 -0.07 -0.55 8.25 8.34 1am9C1 ILE 370 HA -0.18 0.00 0.38 -0.75 4.18 3.63 1am9C1 ILE 370 HB -0.02 0.16 0.22 -0.04 1.89 2.20 1am9C1 ILE 370 HG12 -0.07 -0.06 0.05 -0.04 1.49 1.37 1am9C1 ILE 370 HG13 -0.00 0.18 0.15 -0.04 1.21 1.49 1am9C1 ILE 370 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1am9C1 ILE 370 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 1am9C1 ARG 371 H -0.02 0.46 -0.14 -0.55 8.46 8.21 1am9C1 ARG 371 HA -0.27 0.01 0.39 -0.75 4.34 3.72 1am9C1 ARG 371 HB2 0.01 0.08 0.11 -0.04 1.90 2.06 1am9C1 ARG 371 HB3 -0.20 -0.04 0.05 -0.04 1.80 1.57 1am9C1 ARG 371 HG2 -0.05 -0.02 0.10 -0.04 1.67 1.66 1am9C1 ARG 371 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 1am9C1 ARG 371 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1am9C1 ARG 371 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1am9C1 PHE 372 H 0.15 0.50 -0.31 -0.55 8.34 8.12 1am9C1 PHE 372 HA 0.11 -0.01 0.51 -0.75 4.62 4.46 1am9C1 PHE 372 HB2 0.11 0.00 0.19 -0.04 3.15 3.42 1am9C1 PHE 372 HB3 0.13 0.14 0.35 -0.04 3.06 3.63 1am9C1 PHE 372 HD2 0.14 0.03 0.05 -0.04 7.28 7.46 1am9C1 PHE 372 HE2 0.10 -0.00 -0.01 -0.04 7.38 7.43 1am9C1 PHE 372 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 1am9C1 LEU 373 H -0.16 0.82 0.03 -0.55 8.37 8.51 1am9C1 LEU 373 HA -0.57 -0.05 0.39 -0.75 4.35 3.37 1am9C1 LEU 373 HB2 -0.29 0.18 0.16 -0.04 1.64 1.65 1am9C1 LEU 373 HB3 -0.25 -0.07 0.02 -0.04 1.64 1.29 1am9C1 LEU 373 HG -0.61 0.14 0.05 -0.04 1.64 1.18 1am9C1 LEU 373 HD13 -0.63 -0.02 -0.06 -0.04 0.93 0.18 1am9C1 LEU 373 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.76 1am9C1 GLN 374 H -0.29 0.53 -0.30 -0.55 8.47 7.86 1am9C1 GLN 374 HA -0.17 0.01 0.55 -0.75 4.36 4.00 1am9C1 GLN 374 HB2 -0.37 0.09 0.19 -0.04 2.15 2.02 1am9C1 GLN 374 HB3 -0.17 -0.07 0.04 -0.04 2.02 1.78 1am9C1 GLN 374 HG2 -0.13 -0.06 0.02 -0.04 2.40 2.19 1am9C1 GLN 374 HG3 -0.17 0.30 -0.01 -0.04 2.39 2.48 1am9C1 GLN 374 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 1am9C1 GLN 374 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.54 1am9C1 HIS 375 H -0.38 0.67 -0.01 -0.55 8.41 8.15 1am9C1 HIS 375 HA -0.09 -0.01 0.46 -0.75 4.63 4.23 1am9C1 HIS 375 HB2 -0.15 0.14 0.26 -0.04 3.26 3.47 1am9C1 HIS 375 HB3 -0.06 -0.08 0.05 -0.04 3.20 3.06 1am9C1 HIS 375 HD2 -0.04 -0.04 -0.01 -0.04 6.97 6.83 1am9C1 HIS 375 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 1am9C1 SER 376 H -0.39 0.80 0.03 -0.55 8.46 8.36 1am9C1 SER 376 HA -0.12 -0.01 0.48 -0.75 4.49 4.09 1am9C1 SER 376 HB2 -0.78 0.03 0.08 -0.04 3.95 3.24 1am9C1 SER 376 HB3 -0.45 0.08 0.16 -0.04 3.93 3.68 1am9C1 ASN 377 H -0.19 0.63 -0.16 -0.55 8.53 8.26 1am9C1 ASN 377 HA -0.07 -0.05 0.33 -0.75 4.76 4.21 1am9C1 ASN 377 HB2 -0.11 0.13 0.21 -0.04 2.88 3.07 1am9C1 ASN 377 HB3 -0.09 0.18 0.20 -0.04 2.79 3.04 1am9C1 ASN 377 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 1am9C1 ASN 377 HD22 -0.06 0.01 0.05 -0.04 7.74 7.70 1am9C1 GLN 378 H -0.05 0.48 -0.25 -0.55 8.47 8.11 1am9C1 GLN 378 HA -0.02 -0.00 0.49 -0.75 4.36 4.07 1am9C1 GLN 378 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 1am9C1 GLN 378 HB3 0.01 0.14 0.20 -0.04 2.02 2.33 1am9C1 GLN 378 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.25 1am9C1 GLN 378 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1am9C1 GLN 378 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1am9C1 GLN 378 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1am9C1 LYS 379 H -0.03 0.60 0.01 -0.55 8.42 8.45 1am9C1 LYS 379 HA -0.01 -0.02 0.44 -0.75 4.32 3.98 1am9C1 LYS 379 HB2 -0.02 0.10 0.24 -0.04 1.87 2.16 1am9C1 LYS 379 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.72 1am9C1 LYS 379 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 1am9C1 LYS 379 HG3 -0.01 0.13 0.14 -0.04 1.46 1.67 1am9C1 LYS 379 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1am9C1 LYS 379 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1am9C1 LYS 379 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1am9C1 LYS 379 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.91 1am9C1 LEU 380 H -0.03 0.87 -0.01 -0.55 8.37 8.65 1am9C1 LEU 380 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 1am9C1 LEU 380 HB2 -0.03 0.13 0.09 -0.04 1.64 1.79 1am9C1 LEU 380 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1am9C1 LEU 380 HG -0.02 0.07 -0.05 -0.04 1.64 1.60 1am9C1 LEU 380 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1am9C1 LEU 380 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1am9C1 LYS 381 H -0.02 0.59 -0.19 -0.55 8.42 8.24 1am9C1 LYS 381 HA -0.01 0.01 0.59 -0.75 4.32 4.15 1am9C1 LYS 381 HB2 -0.02 0.15 0.24 -0.04 1.87 2.20 1am9C1 LYS 381 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1am9C1 LYS 381 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 1am9C1 LYS 381 HG3 -0.02 0.16 0.09 -0.04 1.46 1.64 1am9C1 LYS 381 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1am9C1 LYS 381 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1am9C1 LYS 381 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1am9C1 LYS 381 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1am9C1 GLN 382 H -0.01 0.67 0.04 -0.55 8.47 8.62 1am9C1 GLN 382 HA -0.01 -0.01 0.48 -0.75 4.36 4.07 1am9C1 GLN 382 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 1am9C1 GLN 382 HB3 -0.01 0.14 0.25 -0.04 2.02 2.37 1am9C1 GLN 382 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 1am9C1 GLN 382 HG3 -0.00 0.00 -0.21 -0.04 2.39 2.14 1am9C1 GLN 382 HE21 -0.00 -0.00 0.05 -0.04 6.97 6.97 1am9C1 GLN 382 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.62 1am9C1 GLU 383 H -0.00 0.52 -0.29 -0.55 8.60 8.28 1am9C1 GLU 383 HA 0.00 0.02 0.44 -0.75 4.29 4.00 1am9C1 GLU 383 HB2 0.00 0.13 0.13 -0.04 2.09 2.31 1am9C1 GLU 383 HB3 0.00 0.08 0.02 -0.04 1.99 2.06 1am9C1 GLU 383 HG2 0.00 -0.10 0.13 -0.04 2.34 2.33 1am9C1 GLU 383 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1am9C1 ASN 384 H -0.00 0.48 -0.11 -0.55 8.53 8.35 1am9C1 ASN 384 HA 0.00 0.01 0.58 -0.75 4.76 4.60 1am9C1 ASN 384 HB2 -0.00 0.15 0.22 -0.04 2.88 3.21 1am9C1 ASN 384 HB3 -0.01 0.10 0.23 -0.04 2.79 3.07 1am9C1 ASN 384 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 1am9C1 ASN 384 HD22 -0.00 0.02 0.07 -0.04 7.74 7.78 1am9C1 LEU 385 H -0.01 0.59 -0.10 -0.55 8.37 8.31 1am9C1 LEU 385 HA -0.01 0.02 0.43 -0.75 4.35 4.03 1am9C1 LEU 385 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1am9C1 LEU 385 HB3 -0.01 0.14 0.13 -0.04 1.64 1.86 1am9C1 LEU 385 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 1am9C1 LEU 385 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 1am9C1 LEU 385 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1am9C1 SER 386 H -0.00 0.42 -0.17 -0.55 8.46 8.16 1am9C1 SER 386 HA 0.00 0.04 0.51 -0.75 4.49 4.28 1am9C1 SER 386 HB2 0.00 0.08 0.21 -0.04 3.95 4.20 1am9C1 SER 386 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 1am9C1 LEU 387 H 0.00 0.73 -0.06 -0.55 8.37 8.50 1am9C1 LEU 387 HA 0.01 -0.00 0.44 -0.75 4.35 4.04 1am9C1 LEU 387 HB2 0.01 0.11 0.27 -0.04 1.64 1.98 1am9C1 LEU 387 HB3 0.01 -0.06 0.08 -0.04 1.64 1.62 1am9C1 LEU 387 HG 0.01 0.21 0.15 -0.04 1.64 1.97 1am9C1 LEU 387 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 1am9C1 LEU 387 HD23 0.01 -0.03 0.04 -0.04 0.89 0.88 1am9C1 ARG 388 H 0.01 0.63 -0.20 -0.55 8.46 8.34 1am9C1 ARG 388 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 1am9C1 ARG 388 HB2 -0.00 0.09 0.17 -0.04 1.90 2.12 1am9C1 ARG 388 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.67 1am9C1 ARG 388 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 1am9C1 ARG 388 HG3 0.00 0.09 0.09 -0.04 1.67 1.80 1am9C1 ARG 388 HD2 -0.01 -0.00 -0.13 -0.04 3.22 3.04 1am9C1 ARG 388 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1am9C1 THR 389 H 0.01 0.67 -0.10 -0.55 8.28 8.31 1am9C1 THR 389 HA 0.03 -0.00 0.56 -0.75 4.39 4.22 1am9C1 THR 389 HB 0.01 0.08 0.19 -0.04 4.32 4.57 1am9C1 THR 389 HG23 0.03 -0.03 0.03 -0.04 1.22 1.20 1am9C1 ALA 390 H 0.03 0.51 -0.33 -0.55 8.40 8.06 1am9C1 ALA 390 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1am9C1 ALA 390 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1am9C1 VAL 391 H 0.03 0.58 0.09 -0.55 8.24 8.40 1am9C1 VAL 391 HA 0.02 0.02 0.37 -0.75 4.13 3.79 1am9C1 VAL 391 HB 0.02 -0.03 0.10 -0.04 2.12 2.16 1am9C1 VAL 391 HG13 0.02 0.10 0.10 -0.04 0.97 1.15 1am9C1 VAL 391 HG23 0.04 0.01 -0.04 -0.04 0.95 0.93 1am9C1 HIS 392 H 0.13 0.48 -0.32 -0.55 8.41 8.15 1am9C1 HIS 392 HA -0.00 -0.01 0.34 -0.75 4.63 4.20 1am9C1 HIS 392 HB2 -0.00 0.09 0.16 -0.04 3.26 3.47 1am9C1 HIS 392 HB3 -0.00 0.09 0.18 -0.04 3.20 3.42 1am9C1 HIS 392 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.93 1am9C1 HIS 392 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1am9C1 LYS 393 H 0.11 0.56 -0.06 -0.55 8.42 8.47 1am9C1 LYS 393 HA -0.05 -0.07 0.46 -0.75 4.32 3.91 1am9C1 SER 394 H -0.01 0.40 -0.43 -0.55 8.46 7.88 1am9C1 SER 394 HA -0.02 -0.00 0.33 -0.75 4.49 4.05 1am9C1 SER 394 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 1am9C1 SER 394 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.96 1am9C1 LYS 395 H -0.09 0.50 -0.30 -0.55 8.42 7.98 1am9C1 LYS 395 HA -0.05 -0.00 0.52 -0.75 4.32 4.03 1am9C1 LYS 395 HB2 -0.21 0.20 0.20 -0.04 1.87 2.02 1am9C1 LYS 395 HB3 -0.09 -0.14 0.09 -0.04 1.79 1.61 1am9C1 LYS 395 HG2 -0.04 -0.09 0.03 -0.04 1.46 1.32 1am9C1 LYS 395 HG3 -0.05 0.24 0.10 -0.04 1.46 1.71 1am9C1 LYS 395 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.65 1am9C1 LYS 395 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.56 1am9C1 LYS 395 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1am9C1 LYS 395 HE3 0.01 0.04 -0.10 -0.04 2.99 2.90 1am9C1 SER 396 H -0.12 0.33 -0.20 -0.55 8.46 7.92 1am9C1 SER 396 HA -0.07 -0.11 0.42 -0.75 4.49 3.97 1am9C1 SER 396 HB2 -0.10 -0.04 0.13 -0.04 3.95 3.90 1am9C1 SER 396 HB3 -0.05 0.18 0.21 -0.04 3.93 4.23 1am9C1 LEU 397 H -0.03 0.05 0.29 -0.55 8.37 8.13 1am9C1 LEU 397 HA -0.02 0.24 0.80 -0.75 4.35 4.61 1am9C1 LEU 397 HB2 -0.02 -0.09 0.05 -0.04 1.64 1.55 1am9C1 LEU 397 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 1am9C1 LEU 397 HG -0.03 0.13 0.09 -0.04 1.64 1.79 1am9C1 LEU 397 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.86 1am9C1 LEU 397 HD23 -0.02 -0.00 -0.30 -0.04 0.89 0.53 1am9C1 LYS 398 H -0.02 -0.03 -0.01 -0.55 8.42 7.80 1am9C1 LYS 398 HA -0.01 -0.07 0.32 -0.75 4.32 3.80 1am9C1 LYS 398 HB2 -0.01 0.04 -0.07 -0.04 1.87 1.79 1am9C1 LYS 398 HB3 -0.01 0.06 -0.07 -0.04 1.79 1.74 1am9C1 LYS 398 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.47 1am9C1 LYS 398 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.41 1am9C1 LYS 398 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1am9C1 LYS 398 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1am9C1 LYS 398 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1am9C1 LYS 398 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1am9C1 ASP 399 H -0.01 0.04 0.11 -0.55 8.40 8.00 1am9C1 ASP 399 HA -0.00 0.05 0.52 -0.75 4.63 4.44 1am9C1 LEU 400 H -0.00 0.21 0.23 -0.55 8.37 8.25 1am9C1 LEU 400 HA -0.00 0.14 0.49 -0.75 4.35 4.22