============================================================================= 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 61.500 34.428 136.599 -99.200 -91.000 TYR 17 0.840 59.782 25.182 136.746 -99.200 -91.000 TYR 51 0.840 59.562 -0.221 134.489 -99.200 -91.000 PHE 54 1.000 55.954 -5.316 134.328 -99.200 -91.000 HIS 57 0.900 48.632 -3.798 136.659 -99.200 -91.000 HIS 74 0.900 53.257 -24.856 156.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1am9A1 GLN 319 HA 0.00 -0.13 0.22 -0.75 4.36 3.70 1am9A1 GLN 319 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 1am9A1 GLN 319 HB3 0.00 -0.08 -0.14 -0.04 2.02 1.77 1am9A1 GLN 319 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.30 1am9A1 GLN 319 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 1am9A1 GLN 319 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1am9A1 GLN 319 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1am9A1 SER 320 H 0.00 0.05 0.11 -0.55 8.46 8.07 1am9A1 SER 320 HA -0.00 0.20 0.54 -0.75 4.49 4.48 1am9A1 SER 320 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 1am9A1 SER 320 HB3 0.00 0.15 0.12 -0.04 3.93 4.16 1am9A1 ARG 321 H -0.00 0.22 0.17 -0.55 8.46 8.29 1am9A1 ARG 321 HA -0.00 0.12 0.25 -0.75 4.34 3.96 1am9A1 GLY 322 H 0.00 0.07 -0.22 -0.55 8.43 7.74 1am9A1 GLY 322 HA2 0.01 0.08 0.20 -0.51 4.01 3.79 1am9A1 GLY 322 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1am9A1 GLU 323 H 0.01 0.08 -0.28 -0.55 8.60 7.87 1am9A1 GLU 323 HA 0.01 0.10 0.61 -0.75 4.29 4.25 1am9A1 GLU 323 HB2 0.01 -0.06 0.15 -0.04 2.09 2.14 1am9A1 GLU 323 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 1am9A1 GLU 323 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1am9A1 GLU 323 HG3 0.01 -0.10 0.04 -0.04 2.34 2.25 1am9A1 LYS 324 H 0.01 0.84 -0.11 -0.55 8.42 8.60 1am9A1 LYS 324 HA 0.02 0.02 0.36 -0.75 4.32 3.97 1am9A1 LYS 324 HB2 -0.00 0.09 -0.10 -0.04 1.87 1.82 1am9A1 LYS 324 HB3 -0.00 0.08 0.08 -0.04 1.79 1.91 1am9A1 LYS 324 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1am9A1 LYS 324 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1am9A1 LYS 324 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1am9A1 LYS 324 HD3 -0.02 0.06 -0.04 -0.04 1.68 1.63 1am9A1 LYS 324 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1am9A1 LYS 324 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1am9A1 ARG 325 H 0.02 0.66 -0.20 -0.55 8.46 8.39 1am9A1 ARG 325 HA 0.08 -0.01 0.27 -0.75 4.34 3.92 1am9A1 ARG 325 HB2 0.02 0.11 0.07 -0.04 1.90 2.06 1am9A1 ARG 325 HB3 0.03 0.10 0.13 -0.04 1.80 2.01 1am9A1 ARG 325 HG2 0.04 -0.03 -0.08 -0.04 1.67 1.56 1am9A1 ARG 325 HG3 0.04 -0.02 0.00 -0.04 1.67 1.65 1am9A1 ARG 325 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1am9A1 ARG 325 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1am9A1 THR 326 H 0.03 0.46 -0.08 -0.55 8.28 8.13 1am9A1 THR 326 HA 0.02 -0.00 0.36 -0.75 4.39 4.02 1am9A1 THR 326 HB 0.02 0.10 0.20 -0.04 4.32 4.60 1am9A1 THR 326 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1am9A1 ALA 327 H 0.04 0.57 -0.34 -0.55 8.40 8.12 1am9A1 ALA 327 HA 0.03 0.01 0.41 -0.75 4.34 4.03 1am9A1 ALA 327 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1am9A1 HIS 328 H 0.13 0.85 0.08 -0.55 8.41 8.93 1am9A1 HIS 328 HA -0.00 -0.04 0.36 -0.75 4.63 4.20 1am9A1 HIS 328 HB2 -0.01 0.05 0.12 -0.04 3.26 3.39 1am9A1 HIS 328 HB3 -0.00 0.13 0.16 -0.04 3.20 3.44 1am9A1 HIS 328 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.87 1am9A1 HIS 328 HE1 -0.06 -0.00 -0.00 -0.04 7.75 7.64 1am9A1 ASN 329 H 0.01 0.55 -0.28 -0.55 8.53 8.27 1am9A1 ASN 329 HA -0.18 -0.00 0.41 -0.75 4.76 4.23 1am9A1 ASN 329 HB2 -0.01 0.18 0.15 -0.04 2.88 3.15 1am9A1 ASN 329 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.73 1am9A1 ASN 329 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1am9A1 ASN 329 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1am9A1 ALA 330 H -0.01 0.49 -0.17 -0.55 8.40 8.15 1am9A1 ALA 330 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1am9A1 ALA 330 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1am9A1 ILE 331 H -0.01 0.53 -0.08 -0.55 8.25 8.13 1am9A1 ILE 331 HA 0.03 0.04 0.54 -0.75 4.18 4.03 1am9A1 ILE 331 HB 0.06 0.15 0.22 -0.04 1.89 2.28 1am9A1 ILE 331 HG12 0.04 -0.03 0.02 -0.04 1.49 1.49 1am9A1 ILE 331 HG13 0.04 0.08 -0.01 -0.04 1.21 1.28 1am9A1 ILE 331 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 1am9A1 ILE 331 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 1am9A1 GLU 332 H -0.15 0.78 0.01 -0.55 8.60 8.70 1am9A1 GLU 332 HA 0.04 -0.02 0.44 -0.75 4.29 3.99 1am9A1 GLU 332 HB2 -0.44 0.04 0.13 -0.04 2.09 1.79 1am9A1 GLU 332 HB3 -0.20 0.14 0.16 -0.04 1.99 2.05 1am9A1 GLU 332 HG2 -0.09 0.00 0.02 -0.04 2.34 2.23 1am9A1 GLU 332 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 1am9A1 LYS 333 H -0.02 0.24 -0.55 -0.55 8.42 7.53 1am9A1 LYS 333 HA 0.00 0.02 0.49 -0.75 4.32 4.09 1am9A1 LYS 333 HB2 -0.01 0.12 0.17 -0.04 1.87 2.11 1am9A1 LYS 333 HB3 -0.00 0.16 0.16 -0.04 1.79 2.06 1am9A1 LYS 333 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.36 1am9A1 LYS 333 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1am9A1 LYS 333 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1am9A1 LYS 333 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1am9A1 LYS 333 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1am9A1 LYS 333 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1am9A1 ARG 334 H 0.02 0.44 -0.15 -0.55 8.46 8.21 1am9A1 ARG 334 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 1am9A1 ARG 334 HB2 0.02 0.00 0.17 -0.04 1.90 2.06 1am9A1 ARG 334 HB3 0.04 0.19 0.29 -0.04 1.80 2.29 1am9A1 ARG 334 HG2 0.06 0.01 -0.16 -0.04 1.67 1.53 1am9A1 ARG 334 HG3 0.03 -0.06 0.03 -0.04 1.67 1.62 1am9A1 ARG 334 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1am9A1 ARG 334 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1am9A1 TYR 335 H 0.15 0.53 -0.15 -0.55 8.29 8.27 1am9A1 TYR 335 HA -0.00 0.03 0.38 -0.75 4.56 4.21 1am9A1 TYR 335 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 1am9A1 TYR 335 HB3 -0.02 0.09 0.21 -0.04 2.98 3.22 1am9A1 TYR 335 HD2 -0.00 0.02 0.00 -0.04 7.15 7.13 1am9A1 TYR 335 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1am9A1 ARG 336 H 0.07 0.61 -0.03 -0.55 8.46 8.56 1am9A1 ARG 336 HA -0.27 -0.02 0.47 -0.75 4.34 3.77 1am9A1 ARG 336 HB2 -0.01 0.22 0.21 -0.04 1.90 2.27 1am9A1 ARG 336 HB3 -0.05 -0.08 -0.03 -0.04 1.80 1.60 1am9A1 ARG 336 HG2 -0.01 -0.08 0.09 -0.04 1.67 1.63 1am9A1 ARG 336 HG3 0.08 0.11 0.15 -0.04 1.67 1.96 1am9A1 ARG 336 HD2 -0.00 0.02 0.06 -0.04 3.22 3.26 1am9A1 ARG 336 HD3 0.00 -0.06 0.03 -0.04 3.22 3.16 1am9A1 SER 337 H -0.04 0.55 -0.26 -0.55 8.46 8.17 1am9A1 SER 337 HA -0.05 -0.05 0.57 -0.75 4.49 4.21 1am9A1 SER 337 HB2 -0.02 0.17 0.13 -0.04 3.95 4.18 1am9A1 SER 337 HB3 -0.02 -0.07 0.09 -0.04 3.93 3.90 1am9A1 SER 338 H -0.08 0.54 -0.20 -0.55 8.46 8.18 1am9A1 SER 338 HA -0.04 0.00 0.33 -0.75 4.49 4.04 1am9A1 SER 338 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 1am9A1 SER 338 HB3 -0.01 0.08 0.16 -0.04 3.93 4.11 1am9A1 ILE 339 H -0.17 0.26 -0.56 -0.55 8.25 7.23 1am9A1 ILE 339 HA -0.09 0.15 0.87 -0.75 4.18 4.35 1am9A1 ILE 339 HB -0.24 0.10 0.21 -0.04 1.89 1.91 1am9A1 ILE 339 HG12 -0.16 0.02 -0.06 -0.04 1.49 1.25 1am9A1 ILE 339 HG13 -0.46 0.13 -0.07 -0.04 1.21 0.77 1am9A1 ILE 339 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1am9A1 ILE 339 HD13 -0.25 -0.02 -0.02 -0.04 0.88 0.56 1am9A1 ASN 340 H -0.10 0.85 0.28 -0.55 8.53 9.01 1am9A1 ASN 340 HA -0.04 -0.03 0.41 -0.75 4.76 4.34 1am9A1 ASN 340 HB2 -0.05 0.07 0.18 -0.04 2.88 3.04 1am9A1 ASN 340 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.76 1am9A1 ASN 340 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.94 1am9A1 ASN 340 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.61 1am9A1 ASP 341 H -0.04 0.73 -0.00 -0.55 8.40 8.53 1am9A1 ASP 341 HA -0.02 0.02 0.39 -0.75 4.63 4.26 1am9A1 ASP 341 HB2 -0.03 0.17 0.10 -0.04 2.71 2.91 1am9A1 ASP 341 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.63 1am9A1 LYS 342 H -0.03 0.28 -0.56 -0.55 8.42 7.55 1am9A1 LYS 342 HA -0.01 0.06 0.57 -0.75 4.32 4.19 1am9A1 LYS 342 HB2 -0.03 0.20 0.14 -0.04 1.87 2.14 1am9A1 LYS 342 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.68 1am9A1 LYS 342 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1am9A1 LYS 342 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1am9A1 LYS 342 HD2 -0.02 0.20 0.16 -0.04 1.69 1.99 1am9A1 LYS 342 HD3 -0.01 -0.08 0.05 -0.04 1.68 1.60 1am9A1 LYS 342 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 1am9A1 LYS 342 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 1am9A1 ILE 343 H -0.03 0.53 0.03 -0.55 8.25 8.23 1am9A1 ILE 343 HA -0.01 0.03 0.52 -0.75 4.18 3.97 1am9A1 ILE 343 HB -0.02 0.09 0.17 -0.04 1.89 2.08 1am9A1 ILE 343 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1am9A1 ILE 343 HG13 -0.03 0.25 0.05 -0.04 1.21 1.43 1am9A1 ILE 343 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.86 1am9A1 ILE 343 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.74 1am9A1 ILE 344 H -0.01 0.45 -0.35 -0.55 8.25 7.79 1am9A1 ILE 344 HA -0.01 0.06 0.57 -0.75 4.18 4.05 1am9A1 ILE 344 HB -0.01 0.01 0.12 -0.04 1.89 1.97 1am9A1 ILE 344 HG12 -0.01 0.30 0.15 -0.04 1.49 1.89 1am9A1 ILE 344 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.07 1am9A1 ILE 344 HG23 -0.01 0.08 0.03 -0.04 0.93 0.98 1am9A1 ILE 344 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 1am9A1 GLU 345 H -0.00 0.25 -0.26 -0.55 8.60 8.04 1am9A1 GLU 345 HA 0.00 0.05 0.42 -0.75 4.29 4.01 1am9A1 GLU 345 HB2 -0.00 0.07 0.26 -0.04 2.09 2.38 1am9A1 GLU 345 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 1am9A1 GLU 345 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1am9A1 GLU 345 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1am9A1 LEU 346 H 0.01 0.47 -0.21 -0.55 8.37 8.08 1am9A1 LEU 346 HA 0.04 0.05 0.45 -0.75 4.35 4.14 1am9A1 LEU 346 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 1am9A1 LEU 346 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1am9A1 LEU 346 HG 0.01 0.10 0.03 -0.04 1.64 1.74 1am9A1 LEU 346 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1am9A1 LEU 346 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1am9A1 LYS 347 H 0.01 0.47 -0.20 -0.55 8.42 8.14 1am9A1 LYS 347 HA 0.00 -0.04 0.40 -0.75 4.32 3.92 1am9A1 LYS 347 HB2 -0.00 0.06 0.14 -0.04 1.87 2.03 1am9A1 LYS 347 HB3 -0.00 0.16 0.16 -0.04 1.79 2.07 1am9A1 LYS 347 HG2 -0.01 -0.08 -0.12 -0.04 1.46 1.21 1am9A1 LYS 347 HG3 -0.01 -0.08 -0.03 -0.04 1.46 1.31 1am9A1 LYS 347 HD2 -0.01 -0.16 -0.04 -0.04 1.69 1.44 1am9A1 LYS 347 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.61 1am9A1 LYS 347 HE2 -0.01 -0.11 -0.44 -0.04 2.99 2.39 1am9A1 LYS 347 HE3 -0.01 0.01 -0.27 -0.04 2.99 2.68 1am9A1 ASP 348 H 0.00 0.62 -0.21 -0.55 8.40 8.27 1am9A1 ASP 348 HA -0.00 0.05 -0.01 -0.75 4.63 3.92 1am9A1 ASP 348 HB2 0.01 0.15 0.08 -0.04 2.71 2.90 1am9A1 ASP 348 HB3 0.01 -0.11 -0.04 -0.04 2.70 2.51 1am9A1 LEU 349 H 0.03 0.28 -0.60 -0.55 8.37 7.53 1am9A1 LEU 349 HA 0.05 0.05 0.57 -0.75 4.35 4.27 1am9A1 LEU 349 HB2 0.08 0.08 0.17 -0.04 1.64 1.93 1am9A1 LEU 349 HB3 0.19 -0.05 -0.02 -0.04 1.64 1.71 1am9A1 LEU 349 HG 0.05 0.05 0.00 -0.04 1.64 1.70 1am9A1 LEU 349 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1am9A1 LEU 349 HD23 0.09 -0.02 0.02 -0.04 0.89 0.94 1am9A1 VAL 350 H 0.01 0.44 -0.03 -0.55 8.24 8.11 1am9A1 VAL 350 HA -0.22 0.15 0.81 -0.75 4.13 4.12 1am9A1 VAL 350 HB -0.07 -0.05 -0.01 -0.04 2.12 1.94 1am9A1 VAL 350 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 1am9A1 VAL 350 HG23 -0.01 0.07 0.06 -0.04 0.95 1.03 1am9A1 VAL 351 H -0.03 0.62 0.11 -0.55 8.24 8.38 1am9A1 VAL 351 HA -0.07 0.22 0.93 -0.75 4.13 4.45 1am9A1 VAL 351 HB -0.04 -0.07 0.04 -0.04 2.12 2.01 1am9A1 VAL 351 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1am9A1 VAL 351 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.73 1am9A1 GLY 352 H -0.02 0.18 -0.05 -0.55 8.43 7.99 1am9A1 GLY 352 HA2 -0.01 0.14 0.40 -0.51 4.01 4.03 1am9A1 GLY 352 HA3 -0.02 0.12 0.80 -0.51 4.01 4.39 1am9A1 THR 353 H -0.01 0.13 0.17 -0.55 8.28 8.03 1am9A1 THR 353 HA -0.00 0.07 0.38 -0.75 4.39 4.08 1am9A1 GLU 354 H -0.01 -0.01 -0.10 -0.55 8.60 7.94 1am9A1 GLU 354 HA -0.01 0.09 0.32 -0.75 4.29 3.94 1am9A1 ALA 355 H -0.01 0.05 -0.28 -0.55 8.40 7.61 1am9A1 ALA 355 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 1am9A1 ALA 355 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 1am9A1 LYS 356 H -0.01 0.20 0.16 -0.55 8.42 8.21 1am9A1 LYS 356 HA -0.01 0.20 0.83 -0.75 4.32 4.59 1am9A1 LEU 357 H -0.01 0.38 0.13 -0.55 8.37 8.33 1am9A1 LEU 357 HA -0.01 0.09 0.57 -0.75 4.35 4.25 1am9A1 LEU 357 HB2 -0.02 0.10 -0.14 -0.04 1.64 1.55 1am9A1 LEU 357 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 1am9A1 LEU 357 HG -0.01 0.04 -0.15 -0.04 1.64 1.48 1am9A1 LEU 357 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1am9A1 LEU 357 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 1am9A1 ASN 358 H -0.01 0.13 0.10 -0.55 8.53 8.21 1am9A1 ASN 358 HA -0.01 0.18 0.64 -0.75 4.76 4.82 1am9A1 ASN 358 HB2 -0.00 -0.04 0.08 -0.04 2.88 2.87 1am9A1 ASN 358 HB3 -0.01 0.11 0.10 -0.04 2.79 2.95 1am9A1 ASN 358 HD21 -0.00 0.08 -0.03 -0.04 7.03 7.04 1am9A1 ASN 358 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 1am9A1 LYS 359 H -0.01 0.20 0.18 -0.55 8.42 8.23 1am9A1 LYS 359 HA -0.01 0.13 0.25 -0.75 4.32 3.93 1am9A1 LYS 359 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 1am9A1 LYS 359 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1am9A1 LYS 359 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 1am9A1 LYS 359 HG3 -0.01 -0.02 0.16 -0.04 1.46 1.55 1am9A1 LYS 359 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1am9A1 LYS 359 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1am9A1 LYS 359 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1am9A1 LYS 359 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 1am9A1 SER 360 H -0.00 0.13 -0.02 -0.55 8.46 8.02 1am9A1 SER 360 HA 0.00 0.12 0.51 -0.75 4.49 4.36 1am9A1 SER 360 HB2 0.00 0.06 0.07 -0.04 3.95 4.05 1am9A1 SER 360 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 1am9A1 ALA 361 H -0.00 0.21 -0.27 -0.55 8.40 7.79 1am9A1 ALA 361 HA 0.00 0.10 0.45 -0.75 4.34 4.13 1am9A1 ALA 361 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 1am9A1 VAL 362 H -0.00 0.39 -0.19 -0.55 8.24 7.89 1am9A1 VAL 362 HA -0.00 0.09 0.48 -0.75 4.13 3.95 1am9A1 VAL 362 HB -0.00 0.12 0.11 -0.04 2.12 2.30 1am9A1 VAL 362 HG13 0.01 0.05 -0.20 -0.04 0.97 0.79 1am9A1 VAL 362 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 1am9A1 LEU 363 H 0.00 0.45 -0.09 -0.55 8.37 8.19 1am9A1 LEU 363 HA 0.02 0.04 0.35 -0.75 4.35 4.00 1am9A1 LEU 363 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 1am9A1 LEU 363 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1am9A1 LEU 363 HG 0.00 0.25 0.14 -0.04 1.64 1.99 1am9A1 LEU 363 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1am9A1 LEU 363 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1am9A1 ARG 364 H 0.01 0.52 -0.14 -0.55 8.46 8.30 1am9A1 ARG 364 HA 0.02 0.01 0.45 -0.75 4.34 4.06 1am9A1 ARG 364 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1am9A1 ARG 364 HB3 0.01 0.03 0.18 -0.04 1.80 1.98 1am9A1 ARG 364 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 1am9A1 ARG 364 HG3 0.01 0.01 -0.37 -0.04 1.67 1.28 1am9A1 ARG 364 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1am9A1 ARG 364 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1am9A1 LYS 365 H 0.01 0.39 -0.45 -0.55 8.42 7.82 1am9A1 LYS 365 HA 0.02 0.01 0.51 -0.75 4.32 4.11 1am9A1 LYS 365 HB2 0.01 0.15 0.19 -0.04 1.87 2.17 1am9A1 LYS 365 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1am9A1 LYS 365 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 1am9A1 LYS 365 HG3 -0.01 0.31 0.13 -0.04 1.46 1.85 1am9A1 LYS 365 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.51 1am9A1 LYS 365 HD3 -0.05 0.06 -0.06 -0.04 1.68 1.59 1am9A1 LYS 365 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1am9A1 LYS 365 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1am9A1 ALA 366 H 0.04 0.57 -0.05 -0.55 8.40 8.42 1am9A1 ALA 366 HA 0.14 0.04 0.44 -0.75 4.34 4.20 1am9A1 ALA 366 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1am9A1 ILE 367 H 0.04 0.59 -0.12 -0.55 8.25 8.20 1am9A1 ILE 367 HA 0.02 -0.00 0.39 -0.75 4.18 3.83 1am9A1 ILE 367 HB 0.03 0.16 0.17 -0.04 1.89 2.21 1am9A1 ILE 367 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1am9A1 ILE 367 HG13 0.02 0.21 0.14 -0.04 1.21 1.54 1am9A1 ILE 367 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1am9A1 ILE 367 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1am9A1 ASP 368 H 0.05 0.49 -0.11 -0.55 8.40 8.29 1am9A1 ASP 368 HA 0.05 0.01 0.51 -0.75 4.63 4.45 1am9A1 ASP 368 HB2 0.06 0.10 0.12 -0.04 2.71 2.95 1am9A1 ASP 368 HB3 0.07 -0.05 0.06 -0.04 2.70 2.74 1am9A1 TYR 369 H 0.19 0.63 -0.18 -0.55 8.29 8.38 1am9A1 TYR 369 HA 0.13 0.01 0.51 -0.75 4.56 4.46 1am9A1 TYR 369 HB2 0.03 0.15 0.14 -0.04 3.06 3.34 1am9A1 TYR 369 HB3 0.04 0.05 0.18 -0.04 2.98 3.20 1am9A1 TYR 369 HD2 0.14 -0.04 0.02 -0.04 7.15 7.22 1am9A1 TYR 369 HE2 0.17 0.00 -0.01 -0.04 6.85 6.98 1am9A1 ILE 370 H 0.04 0.74 -0.01 -0.55 8.25 8.47 1am9A1 ILE 370 HA -0.20 -0.00 0.42 -0.75 4.18 3.64 1am9A1 ILE 370 HB -0.04 0.15 0.23 -0.04 1.89 2.19 1am9A1 ILE 370 HG12 -0.09 -0.05 0.05 -0.04 1.49 1.36 1am9A1 ILE 370 HG13 -0.06 0.10 0.11 -0.04 1.21 1.32 1am9A1 ILE 370 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1am9A1 ILE 370 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1am9A1 ARG 371 H -0.04 0.54 -0.10 -0.55 8.46 8.31 1am9A1 ARG 371 HA -0.26 -0.03 0.31 -0.75 4.34 3.60 1am9A1 ARG 371 HB2 -0.03 0.13 0.17 -0.04 1.90 2.13 1am9A1 ARG 371 HB3 -0.25 -0.05 -0.01 -0.04 1.80 1.45 1am9A1 ARG 371 HG2 -0.05 0.13 0.11 -0.04 1.67 1.82 1am9A1 ARG 371 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1am9A1 ARG 371 HD2 -0.21 -0.02 0.06 -0.04 3.22 3.01 1am9A1 ARG 371 HD3 -0.13 -0.04 0.02 -0.04 3.22 3.03 1am9A1 PHE 372 H 0.12 0.50 -0.37 -0.55 8.34 8.03 1am9A1 PHE 372 HA -0.00 -0.00 0.64 -0.75 4.62 4.50 1am9A1 PHE 372 HB2 0.08 -0.03 0.14 -0.04 3.15 3.30 1am9A1 PHE 372 HB3 0.13 0.16 0.27 -0.04 3.06 3.58 1am9A1 PHE 372 HD2 0.19 0.04 0.01 -0.04 7.28 7.48 1am9A1 PHE 372 HE2 0.13 -0.00 -0.02 -0.04 7.38 7.45 1am9A1 PHE 372 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 1am9A1 LEU 373 H -0.15 0.73 0.05 -0.55 8.37 8.44 1am9A1 LEU 373 HA -0.51 -0.01 0.47 -0.75 4.35 3.55 1am9A1 LEU 373 HB2 -0.26 0.12 0.23 -0.04 1.64 1.69 1am9A1 LEU 373 HB3 -0.24 -0.08 0.05 -0.04 1.64 1.33 1am9A1 LEU 373 HG -0.61 0.22 0.03 -0.04 1.64 1.24 1am9A1 LEU 373 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.23 1am9A1 LEU 373 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 1am9A1 GLN 374 H -0.24 0.69 -0.07 -0.55 8.47 8.30 1am9A1 GLN 374 HA -0.12 0.01 0.51 -0.75 4.36 4.00 1am9A1 GLN 374 HB2 -0.27 0.12 0.14 -0.04 2.15 2.10 1am9A1 GLN 374 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.83 1am9A1 GLN 374 HG2 -0.10 -0.05 0.02 -0.04 2.40 2.23 1am9A1 GLN 374 HG3 -0.15 0.24 -0.01 -0.04 2.39 2.42 1am9A1 GLN 374 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 1am9A1 GLN 374 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 1am9A1 HIS 375 H -0.27 0.63 -0.07 -0.55 8.41 8.15 1am9A1 HIS 375 HA -0.07 0.00 0.51 -0.75 4.63 4.32 1am9A1 HIS 375 HB2 -0.10 0.12 0.22 -0.04 3.26 3.47 1am9A1 HIS 375 HB3 -0.04 -0.07 0.06 -0.04 3.20 3.11 1am9A1 HIS 375 HD2 -0.03 -0.06 -0.02 -0.04 6.97 6.81 1am9A1 HIS 375 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1am9A1 SER 376 H -0.34 0.58 -0.23 -0.55 8.46 7.92 1am9A1 SER 376 HA -0.12 -0.00 0.47 -0.75 4.49 4.08 1am9A1 SER 376 HB2 -0.95 0.11 0.15 -0.04 3.95 3.22 1am9A1 SER 376 HB3 -0.47 0.10 0.21 -0.04 3.93 3.73 1am9A1 ASN 377 H -0.16 0.66 -0.06 -0.55 8.53 8.41 1am9A1 ASN 377 HA -0.06 -0.02 0.39 -0.75 4.76 4.31 1am9A1 ASN 377 HB2 -0.10 0.14 0.22 -0.04 2.88 3.09 1am9A1 ASN 377 HB3 -0.07 0.10 0.24 -0.04 2.79 3.02 1am9A1 ASN 377 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 1am9A1 ASN 377 HD22 -0.05 0.02 0.05 -0.04 7.74 7.71 1am9A1 GLN 378 H -0.04 0.50 -0.24 -0.55 8.47 8.15 1am9A1 GLN 378 HA -0.02 -0.02 0.29 -0.75 4.36 3.85 1am9A1 GLN 378 HB2 0.00 0.10 0.17 -0.04 2.15 2.38 1am9A1 GLN 378 HB3 -0.01 0.12 0.10 -0.04 2.02 2.19 1am9A1 GLN 378 HG2 -0.01 -0.07 0.08 -0.04 2.40 2.36 1am9A1 GLN 378 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.37 1am9A1 GLN 378 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1am9A1 GLN 378 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1am9A1 LYS 379 H -0.03 0.52 -0.15 -0.55 8.42 8.21 1am9A1 LYS 379 HA -0.01 -0.02 0.48 -0.75 4.32 4.01 1am9A1 LYS 379 HB2 -0.02 0.13 0.29 -0.04 1.87 2.22 1am9A1 LYS 379 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 1am9A1 LYS 379 HG2 -0.01 -0.08 0.08 -0.04 1.46 1.41 1am9A1 LYS 379 HG3 -0.01 0.29 0.14 -0.04 1.46 1.84 1am9A1 LYS 379 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 1am9A1 LYS 379 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 1am9A1 LYS 379 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1am9A1 LYS 379 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1am9A1 LEU 380 H -0.03 0.94 0.02 -0.55 8.37 8.76 1am9A1 LEU 380 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1am9A1 LEU 380 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 1am9A1 LEU 380 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 1am9A1 LEU 380 HG -0.02 0.10 0.01 -0.04 1.64 1.68 1am9A1 LEU 380 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1am9A1 LEU 380 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1am9A1 LYS 381 H -0.02 0.66 -0.11 -0.55 8.42 8.40 1am9A1 LYS 381 HA -0.01 0.02 0.54 -0.75 4.32 4.11 1am9A1 LYS 381 HB2 -0.02 0.13 0.16 -0.04 1.87 2.11 1am9A1 LYS 381 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1am9A1 LYS 381 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1am9A1 LYS 381 HG3 -0.02 0.15 0.04 -0.04 1.46 1.58 1am9A1 LYS 381 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1am9A1 LYS 381 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1am9A1 LYS 381 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1am9A1 LYS 381 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1am9A1 GLN 382 H -0.01 0.62 -0.03 -0.55 8.47 8.50 1am9A1 GLN 382 HA -0.01 0.00 0.47 -0.75 4.36 4.07 1am9A1 GLN 382 HB2 -0.01 0.02 0.17 -0.04 2.15 2.28 1am9A1 GLN 382 HB3 -0.01 0.16 0.23 -0.04 2.02 2.36 1am9A1 GLN 382 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1am9A1 GLN 382 HG3 -0.01 -0.09 0.02 -0.04 2.39 2.26 1am9A1 GLN 382 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1am9A1 GLN 382 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1am9A1 GLU 383 H -0.01 0.57 -0.15 -0.55 8.60 8.47 1am9A1 GLU 383 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 1am9A1 GLU 383 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1am9A1 GLU 383 HB3 0.00 0.14 0.15 -0.04 1.99 2.24 1am9A1 GLU 383 HG2 0.00 -0.05 -0.18 -0.04 2.34 2.08 1am9A1 GLU 383 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1am9A1 ASN 384 H -0.00 0.61 -0.14 -0.55 8.53 8.44 1am9A1 ASN 384 HA 0.00 -0.02 0.48 -0.75 4.76 4.47 1am9A1 ASN 384 HB2 -0.00 0.15 0.22 -0.04 2.88 3.20 1am9A1 ASN 384 HB3 -0.01 0.14 0.22 -0.04 2.79 3.10 1am9A1 ASN 384 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 1am9A1 ASN 384 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 1am9A1 LEU 385 H -0.01 0.55 -0.23 -0.55 8.37 8.14 1am9A1 LEU 385 HA -0.01 0.00 0.41 -0.75 4.35 4.00 1am9A1 LEU 385 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1am9A1 LEU 385 HB3 -0.01 0.14 0.21 -0.04 1.64 1.95 1am9A1 LEU 385 HG -0.02 -0.03 -0.13 -0.04 1.64 1.43 1am9A1 LEU 385 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.89 1am9A1 LEU 385 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1am9A1 SER 386 H -0.00 0.60 0.03 -0.55 8.46 8.54 1am9A1 SER 386 HA -0.00 -0.01 0.44 -0.75 4.49 4.16 1am9A1 SER 386 HB2 0.00 0.10 0.17 -0.04 3.95 4.17 1am9A1 SER 386 HB3 0.00 -0.04 -0.00 -0.04 3.93 3.85 1am9A1 LEU 387 H 0.00 0.74 -0.13 -0.55 8.37 8.43 1am9A1 LEU 387 HA 0.01 0.00 0.53 -0.75 4.35 4.14 1am9A1 LEU 387 HB2 0.01 0.14 0.22 -0.04 1.64 1.96 1am9A1 LEU 387 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1am9A1 LEU 387 HG 0.01 0.23 0.08 -0.04 1.64 1.91 1am9A1 LEU 387 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1am9A1 LEU 387 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 1am9A1 ARG 388 H 0.00 0.60 -0.13 -0.55 8.46 8.38 1am9A1 ARG 388 HA 0.02 -0.02 0.42 -0.75 4.34 4.00 1am9A1 ARG 388 HB2 -0.01 0.14 0.26 -0.04 1.90 2.25 1am9A1 ARG 388 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1am9A1 ARG 388 HG2 0.01 -0.07 0.06 -0.04 1.67 1.62 1am9A1 ARG 388 HG3 0.00 0.13 0.12 -0.04 1.67 1.89 1am9A1 ARG 388 HD2 -0.01 0.00 -0.11 -0.04 3.22 3.06 1am9A1 ARG 388 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1am9A1 THR 389 H -0.00 0.69 -0.03 -0.55 8.28 8.39 1am9A1 THR 389 HA -0.01 0.02 0.55 -0.75 4.39 4.19 1am9A1 THR 389 HB -0.00 0.08 0.07 -0.04 4.32 4.42 1am9A1 THR 389 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.19 1am9A1 ALA 390 H 0.02 0.39 -0.45 -0.55 8.40 7.81 1am9A1 ALA 390 HA 0.03 0.01 0.53 -0.75 4.34 4.15 1am9A1 ALA 390 HB3 0.02 0.06 0.17 -0.04 1.41 1.62 1am9A1 VAL 391 H 0.03 0.66 0.11 -0.55 8.24 8.50 1am9A1 VAL 391 HA 0.02 0.02 0.36 -0.75 4.13 3.78 1am9A1 VAL 391 HB 0.05 0.08 0.15 -0.04 2.12 2.36 1am9A1 VAL 391 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1am9A1 VAL 391 HG23 0.02 0.08 0.08 -0.04 0.95 1.08 1am9A1 HIS 392 H 0.14 0.41 -0.36 -0.55 8.41 8.05 1am9A1 HIS 392 HA -0.00 0.01 0.29 -0.75 4.63 4.17 1am9A1 HIS 392 HB2 -0.00 0.17 0.16 -0.04 3.26 3.55 1am9A1 HIS 392 HB3 -0.00 0.07 0.12 -0.04 3.20 3.35 1am9A1 HIS 392 HD2 -0.00 0.02 -0.09 -0.04 6.97 6.85 1am9A1 HIS 392 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 1am9A1 LYS 393 H 0.13 0.46 -0.13 -0.55 8.42 8.32 1am9A1 LYS 393 HA 0.02 -0.04 0.36 -0.75 4.32 3.91 1am9A1 SER 394 H 0.02 0.51 -0.46 -0.55 8.46 7.98 1am9A1 SER 394 HA -0.00 -0.04 0.22 -0.75 4.49 3.92 1am9A1 LYS 395 H -0.05 0.12 -1.28 -0.55 8.42 6.65 1am9A1 LYS 395 HA -0.04 0.05 0.65 -0.75 4.32 4.22 1am9A1 LYS 395 HB2 -0.13 0.03 0.14 -0.04 1.87 1.87 1am9A1 LYS 395 HB3 -0.07 -0.09 0.08 -0.04 1.79 1.66 1am9A1 LYS 395 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 1am9A1 LYS 395 HG3 -0.03 0.16 -0.52 -0.04 1.46 1.03 1am9A1 LYS 395 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 1am9A1 LYS 395 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.50 1am9A1 LYS 395 HE2 -0.07 0.10 -0.07 -0.04 2.99 2.91 1am9A1 LYS 395 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.80 1am9A1 SER 396 H -0.17 0.78 0.26 -0.55 8.46 8.78 1am9A1 SER 396 HA -0.11 0.01 0.22 -0.75 4.49 3.86 1am9A1 LEU 397 H -0.04 0.39 -0.80 -0.55 8.37 7.38 1am9A1 LEU 397 HA -0.01 -0.05 0.61 -0.75 4.35 4.14 1am9A1 LYS 398 H -0.01 0.11 0.15 -0.55 8.42 8.12 1am9A1 LYS 398 HA -0.01 0.21 0.53 -0.75 4.32 4.30