============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 4 1.040 -4.406 -1.384 3.884 -99.200 -91.000 TRP6 4 1.020 -6.494 -0.288 3.693 -99.200 -91.000 HIS 8 0.900 3.579 -4.681 3.471 -99.200 -91.000 PHE 9 1.000 5.037 -4.073 -1.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A14 GLY 1 HA2 0.02 -0.06 0.17 -0.51 4.01 3.63 1c98A14 GLY 1 HA3 0.04 -0.00 0.17 -0.51 4.01 3.71 1c98A14 ASN 2 H 0.04 0.17 0.01 -0.55 8.53 8.20 1c98A14 ASN 2 HA 0.23 0.21 0.88 -0.75 4.76 5.33 1c98A14 ASN 2 HB2 0.02 0.06 0.19 -0.04 2.88 3.10 1c98A14 ASN 2 HB3 0.13 -0.21 0.18 -0.04 2.79 2.86 1c98A14 ASN 2 HD21 -0.64 -0.10 0.04 -0.04 7.03 6.29 1c98A14 ASN 2 HD22 -0.57 0.06 -0.00 -0.04 7.74 7.19 1c98A14 LEU 3 H 0.29 0.40 -0.07 -0.55 8.37 8.46 1c98A14 LEU 3 HA 0.08 0.08 0.29 -0.75 4.35 4.04 1c98A14 LEU 3 HB2 0.14 0.03 0.12 -0.04 1.64 1.88 1c98A14 LEU 3 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 1c98A14 LEU 3 HG 0.05 -0.01 0.01 -0.04 1.64 1.65 1c98A14 LEU 3 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 1c98A14 LEU 3 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1c98A14 TRP 4 H 0.67 0.02 -0.61 -0.55 7.97 7.50 1c98A14 TRP 4 HA 0.05 0.09 0.26 -0.75 4.62 4.26 1c98A14 TRP 4 HB2 0.02 -0.10 -0.02 -0.04 3.23 3.09 1c98A14 TRP 4 HB3 0.04 0.05 0.05 -0.04 3.23 3.32 1c98A14 TRP 4 HD1 0.07 0.02 -0.04 -0.04 7.22 7.22 1c98A14 TRP 4 HE1 0.03 0.03 -0.01 -0.04 10.20 10.21 1c98A14 TRP 4 HE3 0.01 -0.19 0.08 -0.04 7.59 7.45 1c98A14 TRP 4 HZ2 0.02 0.02 0.00 -0.04 7.44 7.44 1c98A14 TRP 4 HZ3 0.01 0.04 0.06 -0.04 7.13 7.20 1c98A14 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.20 1c98A14 ALA 5 H 0.33 0.25 -0.07 -0.55 8.40 8.36 1c98A14 ALA 5 HA 0.28 0.00 0.38 -0.75 4.34 4.25 1c98A14 ALA 5 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1c98A14 THR 6 H 0.10 0.66 -0.69 -0.55 8.28 7.81 1c98A14 THR 6 HA -0.00 -0.00 0.52 -0.75 4.39 4.15 1c98A14 THR 6 HB 0.02 0.10 0.10 -0.04 4.32 4.50 1c98A14 THR 6 HG23 -0.00 -0.03 0.09 -0.04 1.22 1.24 1c98A14 GLY 7 H 0.13 0.97 -0.03 -0.55 8.43 8.96 1c98A14 GLY 7 HA2 0.05 0.14 0.90 -0.51 4.01 4.59 1c98A14 GLY 7 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 1c98A14 HIS 8 H 0.32 0.14 -0.02 -0.55 8.41 8.31 1c98A14 HIS 8 HA 0.09 0.15 0.58 -0.75 4.63 4.70 1c98A14 HIS 8 HB2 0.20 -0.03 -0.04 -0.04 3.26 3.35 1c98A14 HIS 8 HB3 0.34 -0.04 0.09 -0.04 3.20 3.55 1c98A14 HIS 8 HD2 0.12 -0.03 -0.02 -0.04 6.97 7.00 1c98A14 HIS 8 HE1 -0.18 -0.01 -0.02 -0.04 7.75 7.51 1c98A14 PHE 9 H 0.54 0.17 -0.12 -0.55 8.34 8.38 1c98A14 PHE 9 HA 0.16 0.11 0.57 -0.75 4.62 4.70 1c98A14 PHE 9 HB2 0.08 0.06 0.18 -0.04 3.15 3.43 1c98A14 PHE 9 HB3 0.06 0.01 -0.00 -0.04 3.06 3.08 1c98A14 PHE 9 HD2 0.12 -0.05 0.01 -0.04 7.28 7.32 1c98A14 PHE 9 HE2 -0.04 -0.03 0.00 -0.04 7.38 7.27 1c98A14 PHE 9 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1c98A14 MET 10 H 0.22 0.10 -0.16 -0.55 8.47 8.09 1c98A14 MET 10 HA 0.06 0.22 0.58 -0.75 4.52 4.63 1c98A14 MET 10 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 1c98A14 MET 10 HB3 0.09 -0.01 -0.05 -0.04 2.03 2.02 1c98A14 MET 10 HG2 0.11 -0.07 0.05 -0.04 2.63 2.68 1c98A14 MET 10 HG3 0.07 0.11 0.06 -0.04 2.56 2.77 1c98A14 MET 10 HE3 0.02 0.00 0.04 -0.04 2.10 2.13