============================================================================= 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 -4.734 -1.290 3.778 -99.200 -91.000 TRP6 4 1.020 -6.794 -0.158 3.507 -99.200 -91.000 HIS 8 0.900 4.008 -4.739 3.007 -99.200 -91.000 PHE 9 1.000 5.329 -4.669 -1.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A3 GLY 1 HA2 0.04 -0.07 0.19 -0.51 4.01 3.66 1c98A3 GLY 1 HA3 0.05 -0.01 0.12 -0.51 4.01 3.67 1c98A3 ASN 2 H 0.07 0.16 0.01 -0.55 8.53 8.22 1c98A3 ASN 2 HA 0.24 0.22 0.89 -0.75 4.76 5.35 1c98A3 ASN 2 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 1c98A3 ASN 2 HB3 0.14 -0.20 0.18 -0.04 2.79 2.87 1c98A3 ASN 2 HD21 -0.64 -0.10 0.05 -0.04 7.03 6.30 1c98A3 ASN 2 HD22 -0.57 0.06 -0.00 -0.04 7.74 7.19 1c98A3 LEU 3 H 0.31 0.41 -0.06 -0.55 8.37 8.48 1c98A3 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.08 1c98A3 LEU 3 HB2 0.14 0.02 0.13 -0.04 1.64 1.89 1c98A3 LEU 3 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 1c98A3 LEU 3 HG 0.07 -0.01 0.02 -0.04 1.64 1.67 1c98A3 LEU 3 HD13 0.07 0.02 0.00 -0.04 0.93 0.99 1c98A3 LEU 3 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1c98A3 TRP 4 H 0.67 0.02 -0.61 -0.55 7.97 7.51 1c98A3 TRP 4 HA 0.01 0.09 0.27 -0.75 4.62 4.23 1c98A3 TRP 4 HB2 0.00 -0.10 -0.02 -0.04 3.23 3.08 1c98A3 TRP 4 HB3 -0.01 0.04 0.05 -0.04 3.23 3.28 1c98A3 TRP 4 HD1 -0.00 0.01 -0.04 -0.04 7.22 7.15 1c98A3 TRP 4 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 1c98A3 TRP 4 HE3 0.00 -0.19 0.08 -0.04 7.59 7.45 1c98A3 TRP 4 HZ2 -0.00 0.02 0.00 -0.04 7.44 7.42 1c98A3 TRP 4 HZ3 0.00 0.05 0.06 -0.04 7.13 7.20 1c98A3 TRP 4 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1c98A3 ALA 5 H 0.32 0.25 -0.07 -0.55 8.40 8.35 1c98A3 ALA 5 HA 0.07 0.00 0.39 -0.75 4.34 4.05 1c98A3 ALA 5 HB3 0.15 0.03 0.10 -0.04 1.41 1.64 1c98A3 THR 6 H 0.14 0.68 -0.69 -0.55 8.28 7.87 1c98A3 THR 6 HA 0.13 -0.01 0.49 -0.75 4.39 4.25 1c98A3 THR 6 HB 0.04 0.05 0.07 -0.04 4.32 4.45 1c98A3 THR 6 HG23 0.05 -0.02 0.08 -0.04 1.22 1.29 1c98A3 GLY 7 H 0.07 0.99 -0.05 -0.55 8.43 8.90 1c98A3 GLY 7 HA2 0.01 0.15 0.88 -0.51 4.01 4.55 1c98A3 GLY 7 HA3 -0.03 0.01 0.30 -0.51 4.01 3.78 1c98A3 HIS 8 H 0.11 0.14 -0.08 -0.55 8.41 8.03 1c98A3 HIS 8 HA -0.10 0.15 0.62 -0.75 4.63 4.54 1c98A3 HIS 8 HB2 -0.11 -0.02 -0.00 -0.04 3.26 3.09 1c98A3 HIS 8 HB3 -0.25 -0.02 0.17 -0.04 3.20 3.05 1c98A3 HIS 8 HD2 -0.13 -0.02 -0.01 -0.04 6.97 6.76 1c98A3 HIS 8 HE1 -0.33 -0.00 -0.04 -0.04 7.75 7.34 1c98A3 PHE 9 H 0.18 0.30 0.04 -0.55 8.34 8.31 1c98A3 PHE 9 HA 0.16 0.15 0.68 -0.75 4.62 4.85 1c98A3 PHE 9 HB2 0.10 0.10 0.16 -0.04 3.15 3.47 1c98A3 PHE 9 HB3 0.08 -0.00 -0.01 -0.04 3.06 3.09 1c98A3 PHE 9 HD2 0.09 0.05 0.05 -0.04 7.28 7.43 1c98A3 PHE 9 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.35 1c98A3 PHE 9 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 1c98A3 MET 10 H 0.17 0.05 -0.30 -0.55 8.47 7.85 1c98A3 MET 10 HA 0.09 0.19 0.59 -0.75 4.52 4.63 1c98A3 MET 10 HB2 0.11 -0.00 0.08 -0.04 2.15 2.30 1c98A3 MET 10 HB3 0.05 0.05 0.11 -0.04 2.03 2.20 1c98A3 MET 10 HG2 0.04 -0.02 0.02 -0.04 2.63 2.64 1c98A3 MET 10 HG3 0.07 0.05 -0.02 -0.04 2.56 2.61 1c98A3 MET 10 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05