============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 15 0.900 14.229 22.431 5.613 -99.200 -91.000 PHE 19 1.000 15.896 27.744 19.164 -99.200 -91.000 PHE 23 1.000 5.022 24.878 10.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iq5B1 ILE 334 HA 0.01 -0.04 0.19 -0.75 4.18 3.58 1iq5B1 ILE 334 HB 0.01 0.09 -0.11 -0.04 1.89 1.84 1iq5B1 ILE 334 HG12 0.00 -0.02 0.00 -0.04 1.49 1.44 1iq5B1 ILE 334 HG13 0.00 -0.02 0.04 -0.04 1.21 1.20 1iq5B1 ILE 334 HG23 0.01 -0.01 0.04 -0.04 0.93 0.92 1iq5B1 ILE 334 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 1iq5B1 PRO 335 HA 0.01 0.08 0.63 -0.51 4.44 4.66 1iq5B1 PRO 335 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 1iq5B1 PRO 335 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 1iq5B1 PRO 335 HG2 0.01 0.01 0.00 -0.04 2.03 2.02 1iq5B1 PRO 335 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1iq5B1 PRO 335 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1iq5B1 PRO 335 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1iq5B1 ARG 336 H 0.02 0.06 0.18 -0.55 8.46 8.17 1iq5B1 ARG 336 HA 0.01 0.24 0.64 -0.75 4.34 4.47 1iq5B1 ARG 336 HB2 0.02 -0.07 0.13 -0.04 1.90 1.95 1iq5B1 ARG 336 HB3 0.01 -0.12 0.15 -0.04 1.80 1.80 1iq5B1 ARG 336 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 1iq5B1 ARG 336 HG3 0.01 0.10 0.01 -0.04 1.67 1.76 1iq5B1 ARG 336 HD2 0.01 0.08 0.03 -0.04 3.22 3.30 1iq5B1 ARG 336 HD3 0.02 -0.07 0.04 -0.04 3.22 3.16 1iq5B1 LEU 337 H 0.01 0.22 0.19 -0.55 8.37 8.24 1iq5B1 LEU 337 HA 0.01 0.15 0.44 -0.75 4.35 4.21 1iq5B1 LEU 337 HB2 0.01 0.05 0.19 -0.04 1.64 1.84 1iq5B1 LEU 337 HB3 0.01 0.00 0.06 -0.04 1.64 1.67 1iq5B1 LEU 337 HG 0.01 0.06 0.05 -0.04 1.64 1.72 1iq5B1 LEU 337 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1iq5B1 LEU 337 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1iq5B1 ASP 338 H 0.02 0.12 -0.09 -0.55 8.40 7.90 1iq5B1 ASP 338 HA 0.03 0.11 0.40 -0.75 4.63 4.42 1iq5B1 ASP 338 HB2 0.03 0.06 0.06 -0.04 2.71 2.82 1iq5B1 ASP 338 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 1iq5B1 THR 339 H 0.03 0.15 -0.50 -0.55 8.28 7.42 1iq5B1 THR 339 HA 0.05 0.09 0.50 -0.75 4.39 4.27 1iq5B1 THR 339 HB 0.03 0.20 0.13 -0.04 4.32 4.63 1iq5B1 THR 339 HG23 0.03 0.02 -0.06 -0.04 1.22 1.16 1iq5B1 LEU 340 H 0.03 0.37 -0.20 -0.55 8.37 8.03 1iq5B1 LEU 340 HA 0.03 0.05 0.44 -0.75 4.35 4.11 1iq5B1 LEU 340 HB2 0.02 0.19 0.20 -0.04 1.64 2.01 1iq5B1 LEU 340 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 1iq5B1 LEU 340 HG 0.02 0.13 0.01 -0.04 1.64 1.76 1iq5B1 LEU 340 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 1iq5B1 LEU 340 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1iq5B1 ILE 341 H 0.05 0.32 -0.16 -0.55 8.25 7.91 1iq5B1 ILE 341 HA 0.05 0.06 0.44 -0.75 4.18 3.98 1iq5B1 ILE 341 HB 0.09 0.07 0.08 -0.04 1.89 2.09 1iq5B1 ILE 341 HG12 0.03 0.21 0.07 -0.04 1.49 1.76 1iq5B1 ILE 341 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 1iq5B1 ILE 341 HG23 0.10 0.00 -0.01 -0.04 0.93 0.97 1iq5B1 ILE 341 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1iq5B1 LEU 342 H 0.10 0.38 -0.29 -0.55 8.37 8.01 1iq5B1 LEU 342 HA 0.09 0.03 0.44 -0.75 4.35 4.15 1iq5B1 LEU 342 HB2 0.14 0.13 0.20 -0.04 1.64 2.06 1iq5B1 LEU 342 HB3 0.06 0.14 0.18 -0.04 1.64 1.97 1iq5B1 LEU 342 HG 0.10 -0.03 0.03 -0.04 1.64 1.69 1iq5B1 LEU 342 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.80 1iq5B1 LEU 342 HD23 -0.02 -0.02 0.06 -0.04 0.89 0.87 1iq5B1 VAL 343 H 0.03 0.49 -0.15 -0.55 8.24 8.06 1iq5B1 VAL 343 HA 0.01 0.03 0.42 -0.75 4.13 3.83 1iq5B1 VAL 343 HB 0.02 0.12 0.17 -0.04 2.12 2.40 1iq5B1 VAL 343 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 1iq5B1 VAL 343 HG23 0.04 0.05 0.06 -0.04 0.95 1.05 1iq5B1 LYS 344 H 0.02 0.49 -0.13 -0.55 8.42 8.25 1iq5B1 LYS 344 HA 0.01 0.02 0.44 -0.75 4.32 4.03 1iq5B1 LYS 344 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1iq5B1 LYS 344 HB3 0.02 0.08 0.18 -0.04 1.79 2.04 1iq5B1 LYS 344 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 1iq5B1 LYS 344 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1iq5B1 LYS 344 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1iq5B1 LYS 344 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1iq5B1 LYS 344 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1iq5B1 LYS 344 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1iq5B1 ALA 345 H -0.00 0.49 -0.25 -0.55 8.40 8.09 1iq5B1 ALA 345 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1iq5B1 ALA 345 HB3 -0.17 0.05 0.11 -0.04 1.41 1.36 1iq5B1 MET 346 H -0.08 0.36 -0.22 -0.55 8.47 7.98 1iq5B1 MET 346 HA -0.10 0.14 0.50 -0.75 4.52 4.30 1iq5B1 MET 346 HB2 -0.06 0.11 0.19 -0.04 2.15 2.34 1iq5B1 MET 346 HB3 -0.11 0.01 0.02 -0.04 2.03 1.90 1iq5B1 MET 346 HG2 -0.08 0.19 0.08 -0.04 2.63 2.78 1iq5B1 MET 346 HG3 -0.07 0.16 0.09 -0.04 2.56 2.70 1iq5B1 MET 346 HE3 0.12 -0.00 -0.00 -0.04 2.10 2.17 1iq5B1 GLY 347 H -0.05 0.47 -0.11 -0.55 8.43 8.19 1iq5B1 GLY 347 HA2 -0.12 -0.00 0.43 -0.51 4.01 3.81 1iq5B1 GLY 347 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 1iq5B1 HIS 348 H 0.07 0.44 -0.26 -0.55 8.41 8.12 1iq5B1 HIS 348 HA -0.04 -0.00 0.44 -0.75 4.63 4.28 1iq5B1 HIS 348 HB2 -0.02 0.02 0.12 -0.04 3.26 3.34 1iq5B1 HIS 348 HB3 -0.03 0.18 0.16 -0.04 3.20 3.46 1iq5B1 HIS 348 HD2 0.00 0.03 -0.06 -0.04 6.97 6.89 1iq5B1 HIS 348 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 1iq5B1 ARG 349 H -0.02 0.41 -0.20 -0.55 8.46 8.10 1iq5B1 ARG 349 HA -0.09 0.04 0.59 -0.75 4.34 4.13 1iq5B1 ARG 349 HB2 -0.07 0.10 0.13 -0.04 1.90 2.02 1iq5B1 ARG 349 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.75 1iq5B1 ARG 349 HG2 -0.02 0.31 0.14 -0.04 1.67 2.07 1iq5B1 ARG 349 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.58 1iq5B1 ARG 349 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.17 1iq5B1 ARG 349 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1iq5B1 LYS 350 H -0.10 0.22 -0.64 -0.55 8.42 7.34 1iq5B1 LYS 350 HA -0.13 -0.01 0.31 -0.75 4.32 3.74 1iq5B1 LYS 350 HB2 -0.08 0.16 -0.11 -0.04 1.87 1.80 1iq5B1 LYS 350 HB3 -0.08 -0.12 0.22 -0.04 1.79 1.77 1iq5B1 LYS 350 HG2 -0.08 -0.11 0.03 -0.04 1.46 1.26 1iq5B1 LYS 350 HG3 -0.11 0.23 -0.07 -0.04 1.46 1.47 1iq5B1 LYS 350 HD2 -0.12 0.09 -0.16 -0.04 1.69 1.47 1iq5B1 LYS 350 HD3 -0.08 -0.07 -0.04 -0.04 1.68 1.45 1iq5B1 LYS 350 HE2 -0.12 0.01 0.00 -0.04 2.99 2.85 1iq5B1 LYS 350 HE3 -0.07 -0.08 -0.00 -0.04 2.99 2.80 1iq5B1 ARG 351 H -0.13 0.44 -0.23 -0.55 8.46 7.99 1iq5B1 ARG 351 HA -0.11 0.01 0.65 -0.75 4.34 4.13 1iq5B1 ARG 351 HB2 -0.04 0.01 -0.13 -0.04 1.90 1.70 1iq5B1 ARG 351 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 1iq5B1 ARG 351 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.48 1iq5B1 ARG 351 HG3 -0.06 0.44 -0.53 -0.04 1.67 1.47 1iq5B1 ARG 351 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1iq5B1 ARG 351 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1iq5B1 PHE 352 H 0.07 0.07 0.11 -0.55 8.34 8.03 1iq5B1 PHE 352 HA -0.03 0.07 0.53 -0.75 4.62 4.43 1iq5B1 PHE 352 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 1iq5B1 PHE 352 HB3 -0.02 -0.04 0.02 -0.04 3.06 2.98 1iq5B1 PHE 352 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.24 1iq5B1 PHE 352 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 1iq5B1 PHE 352 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.24 1iq5B1 GLY 353 H 0.18 0.02 0.08 -0.55 8.43 8.16 1iq5B1 GLY 353 HA2 0.04 -0.08 0.34 -0.51 4.01 3.80 1iq5B1 GLY 353 HA3 0.04 0.26 0.75 -0.51 4.01 4.55 1iq5B1 ASN 354 H 0.00 0.07 0.09 -0.55 8.53 8.16 1iq5B1 ASN 354 HA -0.07 0.04 0.37 -0.75 4.76 4.34 1iq5B1 ASN 354 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 1iq5B1 ASN 354 HB3 0.01 0.08 0.16 -0.04 2.79 2.99 1iq5B1 ASN 354 HD21 0.21 -0.22 0.04 -0.04 7.03 7.03 1iq5B1 ASN 354 HD22 0.08 0.10 0.04 -0.04 7.74 7.92 1iq5B1 PRO 355 HA -0.14 0.19 0.41 -0.51 4.44 4.40 1iq5B1 PRO 355 HB2 -0.36 -0.00 -0.03 -0.04 2.28 1.85 1iq5B1 PRO 355 HB3 -0.20 0.13 -0.10 -0.04 2.02 1.81 1iq5B1 PRO 355 HG2 -1.22 -0.05 0.00 -0.04 2.03 0.72 1iq5B1 PRO 355 HG3 -0.35 0.11 0.04 -0.04 2.03 1.79 1iq5B1 PRO 355 HD2 -0.43 -0.07 0.18 -0.04 3.68 3.32 1iq5B1 PRO 355 HD3 -0.19 0.18 0.17 -0.04 3.65 3.76 1iq5B1 PHE 356 H -0.14 -0.06 -0.49 -0.55 8.34 7.11 1iq5B1 PHE 356 HA 0.01 0.26 0.90 -0.75 4.62 5.04 1iq5B1 PHE 356 HB2 0.01 -0.15 0.11 -0.04 3.15 3.08 1iq5B1 PHE 356 HB3 0.01 0.02 -0.01 -0.04 3.06 3.04 1iq5B1 PHE 356 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 1iq5B1 PHE 356 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1iq5B1 PHE 356 HZ -0.00 0.01 -0.12 -0.04 7.32 7.17 1iq5B1 ARG 357 H 0.19 0.03 -0.03 -0.55 8.46 8.10 1iq5B1 ARG 357 HA 0.08 0.11 0.19 -0.75 4.34 3.96 1iq5B1 ARG 357 HB2 0.07 -0.02 0.06 -0.04 1.90 1.97 1iq5B1 ARG 357 HB3 0.05 0.05 0.06 -0.04 1.80 1.91 1iq5B1 ARG 357 HG2 0.07 0.03 -0.00 -0.04 1.67 1.73 1iq5B1 ARG 357 HG3 0.10 -0.05 0.04 -0.04 1.67 1.72 1iq5B1 ARG 357 HD2 0.05 -0.02 0.01 -0.04 3.22 3.22 1iq5B1 ARG 357 HD3 0.04 0.02 0.02 -0.04 3.22 3.26