============================================================================= 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 -5.025 -0.962 3.893 -99.200 -91.000 TRP6 4 1.020 -6.997 0.269 3.456 -99.200 -91.000 HIS 8 0.900 4.330 -4.863 3.152 -99.200 -91.000 PHE 9 1.000 5.322 -3.799 -1.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A18 GLY 1 HA2 0.03 0.01 0.18 -0.51 4.01 3.72 1c98A18 GLY 1 HA3 0.04 -0.06 0.19 -0.51 4.01 3.67 1c98A18 ASN 2 H 0.07 0.18 0.01 -0.55 8.53 8.24 1c98A18 ASN 2 HA 0.24 0.20 0.88 -0.75 4.76 5.33 1c98A18 ASN 2 HB2 0.05 0.06 0.19 -0.04 2.88 3.13 1c98A18 ASN 2 HB3 0.14 -0.19 0.18 -0.04 2.79 2.88 1c98A18 ASN 2 HD21 -0.64 -0.08 0.04 -0.04 7.03 6.31 1c98A18 ASN 2 HD22 -0.57 0.06 -0.00 -0.04 7.74 7.18 1c98A18 LEU 3 H 0.31 0.41 -0.06 -0.55 8.37 8.48 1c98A18 LEU 3 HA 0.13 0.08 0.29 -0.75 4.35 4.10 1c98A18 LEU 3 HB2 0.14 0.00 0.12 -0.04 1.64 1.87 1c98A18 LEU 3 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 1c98A18 LEU 3 HG 0.08 0.01 0.00 -0.04 1.64 1.69 1c98A18 LEU 3 HD13 0.08 0.03 0.00 -0.04 0.93 1.00 1c98A18 LEU 3 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1c98A18 TRP 4 H 0.67 0.02 -0.61 -0.55 7.97 7.50 1c98A18 TRP 4 HA 0.02 0.08 0.27 -0.75 4.62 4.23 1c98A18 TRP 4 HB2 0.01 -0.10 -0.02 -0.04 3.23 3.07 1c98A18 TRP 4 HB3 -0.01 0.05 0.05 -0.04 3.23 3.28 1c98A18 TRP 4 HD1 -0.01 0.02 -0.04 -0.04 7.22 7.15 1c98A18 TRP 4 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 1c98A18 TRP 4 HE3 0.01 -0.18 0.08 -0.04 7.59 7.46 1c98A18 TRP 4 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1c98A18 TRP 4 HZ3 0.01 0.05 0.06 -0.04 7.13 7.20 1c98A18 TRP 4 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1c98A18 ALA 5 H 0.32 0.23 -0.07 -0.55 8.40 8.34 1c98A18 ALA 5 HA 0.07 0.01 0.38 -0.75 4.34 4.04 1c98A18 ALA 5 HB3 0.14 0.04 0.10 -0.04 1.41 1.65 1c98A18 THR 6 H 0.17 0.66 -0.70 -0.55 8.28 7.86 1c98A18 THR 6 HA 0.23 -0.00 0.49 -0.75 4.39 4.35 1c98A18 THR 6 HB 0.07 0.05 0.07 -0.04 4.32 4.46 1c98A18 THR 6 HG23 0.08 -0.03 0.09 -0.04 1.22 1.32 1c98A18 GLY 7 H 0.09 1.02 -0.06 -0.55 8.43 8.94 1c98A18 GLY 7 HA2 0.03 0.13 0.85 -0.51 4.01 4.50 1c98A18 GLY 7 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1c98A18 HIS 8 H 0.12 0.25 -0.17 -0.55 8.41 8.06 1c98A18 HIS 8 HA -0.07 0.14 0.61 -0.75 4.63 4.55 1c98A18 HIS 8 HB2 -0.09 -0.04 0.02 -0.04 3.26 3.12 1c98A18 HIS 8 HB3 -0.26 0.08 0.17 -0.04 3.20 3.15 1c98A18 HIS 8 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.83 1c98A18 HIS 8 HE1 -0.21 -0.01 -0.03 -0.04 7.75 7.46 1c98A18 PHE 9 H 0.14 0.21 -0.09 -0.55 8.34 8.06 1c98A18 PHE 9 HA 0.03 0.09 0.51 -0.75 4.62 4.50 1c98A18 PHE 9 HB2 0.07 0.03 0.11 -0.04 3.15 3.32 1c98A18 PHE 9 HB3 0.04 0.00 -0.02 -0.04 3.06 3.05 1c98A18 PHE 9 HD2 0.09 0.08 0.05 -0.04 7.28 7.45 1c98A18 PHE 9 HE2 0.07 -0.03 -0.01 -0.04 7.38 7.38 1c98A18 PHE 9 HZ 0.04 -0.02 -0.00 -0.04 7.32 7.29 1c98A18 MET 10 H 0.13 0.08 -0.40 -0.55 8.47 7.73 1c98A18 MET 10 HA 0.05 0.19 0.58 -0.75 4.52 4.59 1c98A18 MET 10 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1c98A18 MET 10 HB3 0.07 -0.02 -0.05 -0.04 2.03 1.99 1c98A18 MET 10 HG2 0.10 0.13 0.11 -0.04 2.63 2.93 1c98A18 MET 10 HG3 0.04 -0.01 0.06 -0.04 2.56 2.61 1c98A18 MET 10 HE3 0.03 -0.02 0.03 -0.04 2.10 2.10