============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 8 1.000 44.423 -39.956 -7.279 -99.200 -91.000 PHE 9 1.000 43.080 -45.725 -11.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7bB1 THR 336 HA 0.01 -0.10 0.20 -0.75 4.39 3.74 1u7bB1 THR 336 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 1u7bB1 THR 336 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1u7bB1 GLN 337 H 0.01 0.04 0.08 -0.55 8.47 8.06 1u7bB1 GLN 337 HA 0.02 0.01 0.44 -0.75 4.36 4.07 1u7bB1 GLN 337 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1u7bB1 GLN 337 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 1u7bB1 GLN 337 HG2 0.00 -0.07 -0.00 -0.04 2.40 2.29 1u7bB1 GLN 337 HG3 0.01 0.19 -0.23 -0.04 2.39 2.32 1u7bB1 GLN 337 HE21 -0.03 -0.08 0.05 -0.04 6.97 6.87 1u7bB1 GLN 337 HE22 0.00 0.56 0.15 -0.04 7.69 8.37 1u7bB1 GLY 338 H 0.06 0.07 0.21 -0.55 8.43 8.22 1u7bB1 GLY 338 HA2 0.06 0.17 0.76 -0.51 4.01 4.49 1u7bB1 GLY 338 HA3 0.19 0.04 0.33 -0.51 4.01 4.06 1u7bB1 ARG 339 H 0.10 0.18 0.20 -0.55 8.46 8.39 1u7bB1 ARG 339 HA 0.04 0.24 0.91 -0.75 4.34 4.78 1u7bB1 ARG 339 HB2 0.04 -0.03 0.10 -0.04 1.90 1.96 1u7bB1 ARG 339 HB3 0.03 -0.05 0.13 -0.04 1.80 1.86 1u7bB1 ARG 339 HG2 0.02 0.10 -0.13 -0.04 1.67 1.62 1u7bB1 ARG 339 HG3 0.03 0.04 -0.24 -0.04 1.67 1.46 1u7bB1 ARG 339 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1u7bB1 ARG 339 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1u7bB1 LEU 340 H 0.02 0.22 0.15 -0.55 8.37 8.21 1u7bB1 LEU 340 HA -0.03 0.13 0.39 -0.75 4.35 4.08 1u7bB1 LEU 340 HB2 0.02 -0.00 0.10 -0.04 1.64 1.72 1u7bB1 LEU 340 HB3 -0.05 0.04 0.05 -0.04 1.64 1.65 1u7bB1 LEU 340 HG -0.08 -0.01 0.06 -0.04 1.64 1.57 1u7bB1 LEU 340 HD13 0.05 0.02 0.01 -0.04 0.93 0.96 1u7bB1 LEU 340 HD23 -0.38 0.02 -0.01 -0.04 0.89 0.48 1u7bB1 ASP 341 H 0.05 0.04 -0.32 -0.55 8.40 7.63 1u7bB1 ASP 341 HA 0.08 0.21 0.46 -0.75 4.63 4.62 1u7bB1 ASP 341 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1u7bB1 ASP 341 HB3 0.02 0.05 0.05 -0.04 2.70 2.79 1u7bB1 ASP 342 H 0.03 0.35 -0.28 -0.55 8.40 7.95 1u7bB1 ASP 342 HA -0.13 0.09 0.48 -0.75 4.63 4.32 1u7bB1 ASP 342 HB2 -0.46 0.07 0.04 -0.04 2.71 2.32 1u7bB1 ASP 342 HB3 -0.34 0.01 0.12 -0.04 2.70 2.46 1u7bB1 PHE 343 H 0.08 0.24 -0.45 -0.55 8.34 7.66 1u7bB1 PHE 343 HA -0.08 0.20 0.96 -0.75 4.62 4.96 1u7bB1 PHE 343 HB2 -0.75 0.00 0.07 -0.04 3.15 2.44 1u7bB1 PHE 343 HB3 -0.39 -0.03 0.04 -0.04 3.06 2.64 1u7bB1 PHE 343 HD2 -0.15 0.03 -0.03 -0.04 7.28 7.09 1u7bB1 PHE 343 HE2 -0.07 -0.05 -0.09 -0.04 7.38 7.13 1u7bB1 PHE 343 HZ -0.06 0.01 -0.05 -0.04 7.32 7.18 1u7bB1 PHE 344 H 0.09 0.56 0.22 -0.55 8.34 8.65 1u7bB1 PHE 344 HA 0.06 0.18 0.96 -0.75 4.62 5.06 1u7bB1 PHE 344 HB2 0.06 -0.06 -0.07 -0.04 3.15 3.04 1u7bB1 PHE 344 HB3 0.04 0.06 -0.01 -0.04 3.06 3.11 1u7bB1 PHE 344 HD2 0.06 0.14 -0.15 -0.04 7.28 7.29 1u7bB1 PHE 344 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 1u7bB1 PHE 344 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1u7bB1 LYS 345 H 0.15 0.16 0.14 -0.55 8.42 8.31 1u7bB1 LYS 345 HA 0.08 0.11 0.73 -0.75 4.32 4.49 1u7bB1 LYS 345 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 1u7bB1 LYS 345 HB3 0.05 0.00 0.14 -0.04 1.79 1.93 1u7bB1 LYS 345 HG2 0.03 0.06 -0.24 -0.04 1.46 1.27 1u7bB1 LYS 345 HG3 0.04 -0.11 -0.18 -0.04 1.46 1.16 1u7bB1 LYS 345 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1u7bB1 LYS 345 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 1u7bB1 LYS 345 HE2 0.02 0.03 -0.13 -0.04 2.99 2.87 1u7bB1 LYS 345 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.87 1u7bB1 VAL 346 H 0.06 0.08 0.09 -0.55 8.24 7.92 1u7bB1 VAL 346 HA 0.05 0.26 0.83 -0.75 4.13 4.51 1u7bB1 VAL 346 HB 0.04 -0.10 0.21 -0.04 2.12 2.24 1u7bB1 VAL 346 HG13 0.04 -0.08 -0.05 -0.04 0.97 0.85 1u7bB1 VAL 346 HG23 0.09 0.05 -0.15 -0.04 0.95 0.90 1u7bB1 THR 347 H 0.03 0.07 0.14 -0.55 8.28 7.97 1u7bB1 THR 347 HA 0.02 -0.00 0.32 -0.75 4.39 3.96 1u7bB1 THR 347 HB 0.01 0.34 0.13 -0.04 4.32 4.77 1u7bB1 THR 347 HG23 0.01 -0.00 0.12 -0.04 1.22 1.30 1u7bB1 GLY 348 H 0.02 -0.04 -0.14 -0.55 8.43 7.73 1u7bB1 GLY 348 HA2 0.01 0.30 0.50 -0.51 4.01 4.31 1u7bB1 GLY 348 HA3 0.02 0.03 0.08 -0.51 4.01 3.63