============================================================================= 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 -4.909 -1.225 3.778 -99.200 -91.000 TRP6 4 1.020 -6.919 -0.039 3.399 -99.200 -91.000 HIS 8 0.900 4.153 -4.763 3.284 -99.200 -91.000 PHE 9 1.000 5.047 -4.143 -1.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A9 GLY 1 HA2 0.03 0.01 0.17 -0.51 4.01 3.72 1c98A9 GLY 1 HA3 0.04 -0.06 0.19 -0.51 4.01 3.67 1c98A9 ASN 2 H 0.07 0.17 0.01 -0.55 8.53 8.24 1c98A9 ASN 2 HA 0.25 0.20 0.88 -0.75 4.76 5.34 1c98A9 ASN 2 HB2 0.05 0.06 0.18 -0.04 2.88 3.13 1c98A9 ASN 2 HB3 0.14 -0.20 0.18 -0.04 2.79 2.88 1c98A9 ASN 2 HD21 -0.63 -0.09 0.05 -0.04 7.03 6.31 1c98A9 ASN 2 HD22 -0.57 0.06 -0.00 -0.04 7.74 7.19 1c98A9 LEU 3 H 0.31 0.41 -0.06 -0.55 8.37 8.48 1c98A9 LEU 3 HA 0.12 0.09 0.29 -0.75 4.35 4.09 1c98A9 LEU 3 HB2 0.13 -0.00 0.12 -0.04 1.64 1.84 1c98A9 LEU 3 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1c98A9 LEU 3 HG 0.08 0.01 0.01 -0.04 1.64 1.69 1c98A9 LEU 3 HD13 0.10 0.03 -0.01 -0.04 0.93 1.01 1c98A9 LEU 3 HD23 0.02 0.01 0.00 -0.04 0.89 0.87 1c98A9 TRP 4 H 0.66 0.02 -0.61 -0.55 7.97 7.50 1c98A9 TRP 4 HA 0.01 0.08 0.27 -0.75 4.62 4.22 1c98A9 TRP 4 HB2 -0.00 -0.10 -0.02 -0.04 3.23 3.07 1c98A9 TRP 4 HB3 -0.02 0.05 0.05 -0.04 3.23 3.27 1c98A9 TRP 4 HD1 -0.01 0.02 -0.04 -0.04 7.22 7.14 1c98A9 TRP 4 HE1 -0.00 0.03 -0.00 -0.04 10.20 10.18 1c98A9 TRP 4 HE3 0.00 -0.18 0.08 -0.04 7.59 7.46 1c98A9 TRP 4 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 1c98A9 TRP 4 HZ3 0.00 0.05 0.06 -0.04 7.13 7.20 1c98A9 TRP 4 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1c98A9 ALA 5 H 0.31 0.24 -0.07 -0.55 8.40 8.33 1c98A9 ALA 5 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1c98A9 ALA 5 HB3 0.14 0.05 0.11 -0.04 1.41 1.67 1c98A9 THR 6 H 0.15 0.65 -0.70 -0.55 8.28 7.83 1c98A9 THR 6 HA 0.18 0.01 0.50 -0.75 4.39 4.32 1c98A9 THR 6 HB 0.06 0.05 0.08 -0.04 4.32 4.47 1c98A9 THR 6 HG23 0.07 -0.02 0.08 -0.04 1.22 1.30 1c98A9 GLY 7 H 0.07 0.82 -0.09 -0.55 8.43 8.68 1c98A9 GLY 7 HA2 0.02 0.15 0.88 -0.51 4.01 4.55 1c98A9 GLY 7 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 1c98A9 HIS 8 H 0.09 0.17 -0.11 -0.55 8.41 8.01 1c98A9 HIS 8 HA -0.09 0.15 0.61 -0.75 4.63 4.54 1c98A9 HIS 8 HB2 -0.11 -0.02 0.02 -0.04 3.26 3.10 1c98A9 HIS 8 HB3 -0.33 0.01 0.15 -0.04 3.20 3.00 1c98A9 HIS 8 HD2 -0.09 -0.02 -0.00 -0.04 6.97 6.81 1c98A9 HIS 8 HE1 -0.15 -0.01 -0.02 -0.04 7.75 7.53 1c98A9 PHE 9 H 0.14 0.21 -0.10 -0.55 8.34 8.04 1c98A9 PHE 9 HA 0.13 0.13 0.62 -0.75 4.62 4.75 1c98A9 PHE 9 HB2 0.08 0.06 0.13 -0.04 3.15 3.39 1c98A9 PHE 9 HB3 0.06 -0.00 -0.01 -0.04 3.06 3.06 1c98A9 PHE 9 HD2 0.10 0.08 0.04 -0.04 7.28 7.46 1c98A9 PHE 9 HE2 0.05 -0.03 -0.00 -0.04 7.38 7.35 1c98A9 PHE 9 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1c98A9 MET 10 H 0.15 0.07 -0.34 -0.55 8.47 7.81 1c98A9 MET 10 HA 0.07 0.19 0.59 -0.75 4.52 4.63 1c98A9 MET 10 HB2 0.09 0.10 0.07 -0.04 2.15 2.37 1c98A9 MET 10 HB3 0.04 0.01 0.07 -0.04 2.03 2.11 1c98A9 MET 10 HG2 0.05 0.02 0.01 -0.04 2.63 2.67 1c98A9 MET 10 HG3 0.07 -0.03 -0.09 -0.04 2.56 2.47 1c98A9 MET 10 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07