============================================================================= 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 -4.567 -1.692 3.702 -99.200 -91.000 TRP6 4 1.020 -6.520 -0.362 3.802 -99.200 -91.000 HIS 8 0.900 3.502 -4.629 3.274 -99.200 -91.000 PHE 9 1.000 5.169 -4.513 -1.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A8 GLY 1 HA2 0.04 -0.07 0.19 -0.51 4.01 3.66 1c98A8 GLY 1 HA3 0.06 -0.00 0.14 -0.51 4.01 3.69 1c98A8 ASN 2 H 0.07 0.17 0.01 -0.55 8.53 8.23 1c98A8 ASN 2 HA 0.26 0.22 0.89 -0.75 4.76 5.38 1c98A8 ASN 2 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 1c98A8 ASN 2 HB3 0.15 -0.20 0.18 -0.04 2.79 2.88 1c98A8 ASN 2 HD21 -0.62 -0.10 0.04 -0.04 7.03 6.32 1c98A8 ASN 2 HD22 -0.56 0.06 -0.00 -0.04 7.74 7.20 1c98A8 LEU 3 H 0.29 0.42 -0.06 -0.55 8.37 8.47 1c98A8 LEU 3 HA 0.11 0.07 0.29 -0.75 4.35 4.07 1c98A8 LEU 3 HB2 0.11 0.01 0.11 -0.04 1.64 1.83 1c98A8 LEU 3 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 1c98A8 LEU 3 HG 0.07 -0.01 0.00 -0.04 1.64 1.66 1c98A8 LEU 3 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 1c98A8 LEU 3 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1c98A8 TRP 4 H 0.62 0.03 -0.61 -0.55 7.97 7.46 1c98A8 TRP 4 HA 0.01 0.09 0.26 -0.75 4.62 4.23 1c98A8 TRP 4 HB2 0.00 -0.11 -0.02 -0.04 3.23 3.06 1c98A8 TRP 4 HB3 -0.01 0.06 0.03 -0.04 3.23 3.26 1c98A8 TRP 4 HD1 -0.01 0.02 -0.04 -0.04 7.22 7.15 1c98A8 TRP 4 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 1c98A8 TRP 4 HE3 0.00 -0.18 0.08 -0.04 7.59 7.45 1c98A8 TRP 4 HZ2 -0.00 0.02 0.00 -0.04 7.44 7.42 1c98A8 TRP 4 HZ3 0.00 0.05 0.05 -0.04 7.13 7.19 1c98A8 TRP 4 HH2 0.00 0.02 0.01 -0.04 7.19 7.19 1c98A8 ALA 5 H 0.32 0.27 -0.08 -0.55 8.40 8.36 1c98A8 ALA 5 HA 0.07 0.04 0.46 -0.75 4.34 4.15 1c98A8 ALA 5 HB3 0.15 0.05 0.11 -0.04 1.41 1.69 1c98A8 THR 6 H 0.16 0.40 -0.47 -0.55 8.28 7.81 1c98A8 THR 6 HA 0.14 0.05 0.54 -0.75 4.39 4.37 1c98A8 THR 6 HB 0.09 0.10 0.22 -0.04 4.32 4.69 1c98A8 THR 6 HG23 0.05 -0.01 0.03 -0.04 1.22 1.26 1c98A8 GLY 7 H 0.09 0.41 -0.34 -0.55 8.43 8.04 1c98A8 GLY 7 HA2 0.03 0.14 0.89 -0.51 4.01 4.55 1c98A8 GLY 7 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 1c98A8 HIS 8 H 0.11 0.13 0.04 -0.55 8.41 8.15 1c98A8 HIS 8 HA -0.11 0.13 0.60 -0.75 4.63 4.49 1c98A8 HIS 8 HB2 -0.10 0.01 0.04 -0.04 3.26 3.18 1c98A8 HIS 8 HB3 -0.26 -0.05 0.18 -0.04 3.20 3.02 1c98A8 HIS 8 HD2 -0.08 -0.02 -0.01 -0.04 6.97 6.81 1c98A8 HIS 8 HE1 -0.25 -0.01 -0.02 -0.04 7.75 7.42 1c98A8 PHE 9 H 0.18 0.14 -0.09 -0.55 8.34 8.01 1c98A8 PHE 9 HA 0.13 0.16 0.68 -0.75 4.62 4.83 1c98A8 PHE 9 HB2 0.09 0.08 0.13 -0.04 3.15 3.40 1c98A8 PHE 9 HB3 0.07 0.00 -0.02 -0.04 3.06 3.07 1c98A8 PHE 9 HD2 0.10 0.10 0.07 -0.04 7.28 7.50 1c98A8 PHE 9 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 1c98A8 PHE 9 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1c98A8 MET 10 H 0.16 0.01 -0.34 -0.55 8.47 7.76 1c98A8 MET 10 HA 0.08 0.20 0.58 -0.75 4.52 4.63 1c98A8 MET 10 HB2 0.09 -0.03 -0.06 -0.04 2.15 2.11 1c98A8 MET 10 HB3 0.08 0.17 0.05 -0.04 2.03 2.29 1c98A8 MET 10 HG2 0.03 0.01 0.05 -0.04 2.63 2.67 1c98A8 MET 10 HG3 0.04 -0.00 0.04 -0.04 2.56 2.59 1c98A8 MET 10 HE3 0.02 -0.01 0.03 -0.04 2.10 2.09