============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 2 1.000 8.793 -8.227 3.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrbB1 ASP 355 HA -0.00 0.00 0.11 -0.75 4.63 3.98 1zrbB1 ASP 355 HB2 -0.08 -0.02 0.11 -0.04 2.71 2.68 1zrbB1 ASP 355 HB3 -0.05 -0.02 0.05 -0.04 2.70 2.65 1zrbB1 PHE 356 H 0.24 0.19 0.08 -0.55 8.34 8.30 1zrbB1 PHE 356 HA 0.00 0.06 0.72 -0.75 4.62 4.64 1zrbB1 PHE 356 HB2 0.00 0.03 0.08 -0.04 3.15 3.21 1zrbB1 PHE 356 HB3 0.00 -0.06 -0.08 -0.04 3.06 2.88 1zrbB1 PHE 356 HD2 0.00 0.01 -0.00 -0.04 7.28 7.25 1zrbB1 PHE 356 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.30 1zrbB1 PHE 356 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1zrbB1 GLU 357 H 0.08 0.08 0.10 -0.55 8.60 8.32 1zrbB1 GLU 357 HA 0.04 0.06 0.29 -0.75 4.29 3.91 1zrbB1 GLU 357 HB2 0.04 -0.00 0.16 -0.04 2.09 2.24 1zrbB1 GLU 357 HB3 0.06 -0.20 0.17 -0.04 1.99 1.99 1zrbB1 GLU 357 HG2 0.03 0.12 -0.04 -0.04 2.34 2.40 1zrbB1 GLU 357 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1zrbB1 GLU 358 H 0.06 0.08 -0.07 -0.55 8.60 8.12 1zrbB1 GLU 358 HA 0.04 0.00 0.31 -0.75 4.29 3.89 1zrbB1 GLU 358 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1zrbB1 GLU 358 HB3 0.03 0.43 0.50 -0.04 1.99 2.91 1zrbB1 GLU 358 HG2 0.02 -0.08 -0.26 -0.04 2.34 1.97 1zrbB1 GLU 358 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.13 1zrbB1 ILE 359 H 0.01 0.14 0.10 -0.55 8.25 7.96 1zrbB1 ILE 359 HA 0.02 0.13 0.75 -0.75 4.18 4.32 1zrbB1 ILE 359 HB 0.00 0.04 0.12 -0.04 1.89 2.01 1zrbB1 ILE 359 HG12 -0.00 -0.11 0.07 -0.04 1.49 1.40 1zrbB1 ILE 359 HG13 -0.00 0.26 -0.24 -0.04 1.21 1.18 1zrbB1 ILE 359 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.85 1zrbB1 ILE 359 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 1zrbB1 PRO 360 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1zrbB1 PRO 360 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 1zrbB1 PRO 360 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 1zrbB1 PRO 360 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1zrbB1 PRO 360 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 1zrbB1 PRO 360 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1zrbB1 PRO 360 HD3 0.01 0.15 0.24 -0.04 3.65 4.01 1zrbB1 GLU 361 H 0.00 0.08 0.16 -0.55 8.60 8.29 1zrbB1 GLU 361 HA -0.00 0.17 0.37 -0.75 4.29 4.07 1zrbB1 GLU 361 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 1zrbB1 GLU 361 HB3 0.00 0.03 0.01 -0.04 1.99 1.98 1zrbB1 GLU 361 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 1zrbB1 GLU 361 HG3 0.00 -0.04 0.10 -0.04 2.34 2.37 1zrbB1 GLU 362 H 0.00 -0.03 -0.29 -0.55 8.60 7.73 1zrbB1 GLU 362 HA -0.00 0.04 0.16 -0.75 4.29 3.73 1zrbB1 GLU 362 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 1zrbB1 GLU 362 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1zrbB1 GLU 362 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1zrbB1 GLU 362 HG3 0.00 -0.02 0.02 -0.04 2.34 2.29 1zrbB1 LEU 364 HA -0.01 -0.08 0.12 -0.75 4.35 3.63 1zrbB1 LEU 364 HB2 -0.00 0.09 0.04 -0.04 1.64 1.72 1zrbB1 LEU 364 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 1zrbB1 LEU 364 HG -0.01 0.06 -0.01 -0.04 1.64 1.64 1zrbB1 LEU 364 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1zrbB1 LEU 364 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82