============================================================================= 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 -4.321 -1.292 3.995 -99.200 -91.000 TRP6 4 1.020 -6.434 -0.254 3.760 -99.200 -91.000 HIS 8 0.900 3.487 -4.756 3.446 -99.200 -91.000 PHE 9 1.000 4.891 -3.437 -1.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A4 GLY 1 HA2 0.02 0.02 0.17 -0.51 4.01 3.70 1c98A4 GLY 1 HA3 0.03 -0.06 0.19 -0.51 4.01 3.66 1c98A4 ASN 2 H 0.05 0.17 0.01 -0.55 8.53 8.22 1c98A4 ASN 2 HA 0.22 0.20 0.88 -0.75 4.76 5.31 1c98A4 ASN 2 HB2 0.01 0.06 0.19 -0.04 2.88 3.09 1c98A4 ASN 2 HB3 0.09 -0.19 0.18 -0.04 2.79 2.83 1c98A4 ASN 2 HD21 -0.68 -0.09 0.04 -0.04 7.03 6.26 1c98A4 ASN 2 HD22 -0.60 0.06 -0.00 -0.04 7.74 7.16 1c98A4 LEU 3 H 0.29 0.41 -0.06 -0.55 8.37 8.46 1c98A4 LEU 3 HA 0.11 0.09 0.29 -0.75 4.35 4.08 1c98A4 LEU 3 HB2 0.13 0.01 0.12 -0.04 1.64 1.85 1c98A4 LEU 3 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 1c98A4 LEU 3 HG 0.06 0.00 0.02 -0.04 1.64 1.68 1c98A4 LEU 3 HD13 0.09 0.03 -0.02 -0.04 0.93 0.99 1c98A4 LEU 3 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1c98A4 TRP 4 H 0.64 0.02 -0.61 -0.55 7.97 7.48 1c98A4 TRP 4 HA -0.02 0.08 0.26 -0.75 4.62 4.20 1c98A4 TRP 4 HB2 -0.04 -0.10 -0.02 -0.04 3.23 3.04 1c98A4 TRP 4 HB3 -0.07 0.05 0.05 -0.04 3.23 3.21 1c98A4 TRP 4 HD1 -0.02 0.01 -0.04 -0.04 7.22 7.13 1c98A4 TRP 4 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.17 1c98A4 TRP 4 HE3 -0.01 -0.18 0.08 -0.04 7.59 7.44 1c98A4 TRP 4 HZ2 -0.01 0.02 0.00 -0.04 7.44 7.41 1c98A4 TRP 4 HZ3 -0.01 0.05 0.06 -0.04 7.13 7.19 1c98A4 TRP 4 HH2 -0.01 0.02 0.02 -0.04 7.19 7.18 1c98A4 ALA 5 H 0.23 0.26 -0.08 -0.55 8.40 8.26 1c98A4 ALA 5 HA -0.23 -0.01 0.38 -0.75 4.34 3.73 1c98A4 ALA 5 HB3 -0.02 0.08 0.10 -0.04 1.41 1.52 1c98A4 THR 6 H 0.09 0.71 -0.67 -0.55 8.28 7.85 1c98A4 THR 6 HA 0.19 0.01 0.49 -0.75 4.39 4.33 1c98A4 THR 6 HB 0.04 0.03 0.07 -0.04 4.32 4.42 1c98A4 THR 6 HG23 0.07 -0.03 0.09 -0.04 1.22 1.31 1c98A4 GLY 7 H 0.02 0.99 -0.01 -0.55 8.43 8.88 1c98A4 GLY 7 HA2 0.02 0.15 0.93 -0.51 4.01 4.60 1c98A4 GLY 7 HA3 -0.04 0.00 0.30 -0.51 4.01 3.76 1c98A4 HIS 8 H 0.01 0.19 0.01 -0.55 8.41 8.07 1c98A4 HIS 8 HA -0.06 0.11 0.48 -0.75 4.63 4.41 1c98A4 HIS 8 HB2 -0.06 -0.04 -0.04 -0.04 3.26 3.08 1c98A4 HIS 8 HB3 -0.38 -0.01 0.11 -0.04 3.20 2.88 1c98A4 HIS 8 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.88 1c98A4 HIS 8 HE1 0.00 0.00 -0.03 -0.04 7.75 7.67 1c98A4 PHE 9 H -0.02 0.21 -0.18 -0.55 8.34 7.79 1c98A4 PHE 9 HA 0.12 0.07 0.43 -0.75 4.62 4.48 1c98A4 PHE 9 HB2 0.07 0.02 0.04 -0.04 3.15 3.24 1c98A4 PHE 9 HB3 0.05 -0.00 -0.02 -0.04 3.06 3.05 1c98A4 PHE 9 HD2 0.11 0.04 0.05 -0.04 7.28 7.43 1c98A4 PHE 9 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.34 1c98A4 PHE 9 HZ 0.02 -0.04 0.00 -0.04 7.32 7.27 1c98A4 MET 10 H 0.13 0.06 -0.45 -0.55 8.47 7.66 1c98A4 MET 10 HA 0.05 0.19 0.59 -0.75 4.52 4.60 1c98A4 MET 10 HB2 0.09 -0.02 -0.05 -0.04 2.15 2.13 1c98A4 MET 10 HB3 0.04 0.04 0.04 -0.04 2.03 2.10 1c98A4 MET 10 HG2 0.03 -0.02 -0.00 -0.04 2.63 2.60 1c98A4 MET 10 HG3 0.02 -0.00 0.03 -0.04 2.56 2.57 1c98A4 MET 10 HE3 0.02 0.01 0.03 -0.04 2.10 2.13