============================================================================= 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. HIS 1 0.900 -3.920 3.175 -8.755 -99.200 -91.000 PHE 8 1.000 6.987 11.286 -0.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shcB1 HIS 483 HA -0.02 -0.03 0.09 -0.75 4.63 3.92 1shcB1 HIS 483 HB2 -0.02 -0.00 0.02 -0.04 3.26 3.23 1shcB1 HIS 483 HB3 -0.02 -0.02 0.15 -0.04 3.20 3.27 1shcB1 HIS 483 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 1shcB1 HIS 483 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1shcB1 ILE 484 H -0.00 0.24 -0.00 -0.55 8.25 7.94 1shcB1 ILE 484 HA -0.02 0.14 0.82 -0.75 4.18 4.36 1shcB1 ILE 484 HB -0.05 -0.02 0.16 -0.04 1.89 1.95 1shcB1 ILE 484 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 1shcB1 ILE 484 HG13 0.00 -0.00 -0.23 -0.04 1.21 0.94 1shcB1 ILE 484 HG23 -0.13 0.01 -0.11 -0.04 0.93 0.66 1shcB1 ILE 484 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.82 1shcB1 ILE 485 H -0.02 0.24 -0.02 -0.55 8.25 7.89 1shcB1 ILE 485 HA -0.02 -0.00 0.36 -0.75 4.18 3.76 1shcB1 ILE 485 HB -0.04 -0.02 0.12 -0.04 1.89 1.91 1shcB1 ILE 485 HG12 -0.01 0.06 0.07 -0.04 1.49 1.57 1shcB1 ILE 485 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.16 1shcB1 ILE 485 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1shcB1 ILE 485 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1shcB1 GLU 486 H -0.04 0.19 0.27 -0.55 8.60 8.47 1shcB1 GLU 486 HA -0.15 0.10 0.84 -0.75 4.29 4.32 1shcB1 GLU 486 HB2 -0.06 -0.00 0.05 -0.04 2.09 2.03 1shcB1 GLU 486 HB3 -0.11 0.01 0.06 -0.04 1.99 1.90 1shcB1 GLU 486 HG2 -0.64 -0.04 -0.06 -0.04 2.34 1.56 1shcB1 GLU 486 HG3 -0.21 0.13 -0.85 -0.04 2.34 1.36 1shcB1 ASN 487 H 0.02 0.09 0.19 -0.55 8.53 8.29 1shcB1 ASN 487 HA 0.02 0.24 0.88 -0.75 4.76 5.15 1shcB1 ASN 487 HB2 0.06 -0.03 0.14 -0.04 2.88 3.00 1shcB1 ASN 487 HB3 0.04 -0.08 0.12 -0.04 2.79 2.83 1shcB1 ASN 487 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1shcB1 ASN 487 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1shcB1 PRO 488 HA 0.05 0.26 0.45 -0.51 4.44 4.70 1shcB1 PRO 488 HB2 0.02 0.01 0.02 -0.04 2.28 2.30 1shcB1 PRO 488 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1shcB1 PRO 488 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 1shcB1 PRO 488 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1shcB1 PRO 488 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 1shcB1 PRO 488 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 1shcB1 GLN 489 H 0.05 0.00 -0.41 -0.55 8.47 7.56 1shcB1 GLN 489 HA 0.02 0.19 0.51 -0.75 4.36 4.34 1shcB1 GLN 489 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 1shcB1 GLN 489 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1shcB1 GLN 489 HG2 0.02 0.02 -0.08 -0.04 2.40 2.31 1shcB1 GLN 489 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1shcB1 GLN 489 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1shcB1 GLN 489 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1shcB1 PHE 491 H 0.30 0.22 0.06 -0.55 8.34 8.38 1shcB1 PHE 491 HA 0.00 -0.11 0.30 -0.75 4.62 4.05 1shcB1 PHE 491 HB2 0.00 -0.04 0.15 -0.04 3.15 3.22 1shcB1 PHE 491 HB3 0.00 -0.01 -0.11 -0.04 3.06 2.91 1shcB1 PHE 491 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1shcB1 PHE 491 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1shcB1 PHE 491 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1shcB1 SER 492 H -0.04 0.12 0.05 -0.55 8.46 8.04 1shcB1 SER 492 HA 0.05 0.17 0.80 -0.75 4.49 4.75 1shcB1 SER 492 HB2 0.00 0.13 -0.05 -0.04 3.95 4.00 1shcB1 SER 492 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 1shcB1 ASP 493 H 0.04 0.20 -0.03 -0.55 8.40 8.07 1shcB1 ASP 493 HA 0.03 0.18 0.81 -0.75 4.63 4.90 1shcB1 ASP 493 HB2 0.06 0.01 -0.06 -0.04 2.71 2.68 1shcB1 ASP 493 HB3 0.03 -0.01 0.13 -0.04 2.70 2.82 1shcB1 ALA 494 H 0.01 0.27 -0.13 -0.55 8.40 8.01 1shcB1 ALA 494 HA 0.01 0.13 0.27 -0.75 4.34 4.00 1shcB1 ALA 494 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37