============================================================================= 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 -4.495 -1.280 3.982 -99.200 -91.000 TRP6 4 1.020 -6.562 -0.136 3.847 -99.200 -91.000 HIS 8 0.900 3.525 -4.805 3.078 -99.200 -91.000 PHE 9 1.000 5.589 -4.216 -1.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A17 GLY 1 HA2 0.02 0.01 0.13 -0.51 4.01 3.67 1c98A17 GLY 1 HA3 0.05 -0.06 0.17 -0.51 4.01 3.66 1c98A17 ASN 2 H 0.07 0.16 0.01 -0.55 8.53 8.22 1c98A17 ASN 2 HA 0.25 0.22 0.88 -0.75 4.76 5.36 1c98A17 ASN 2 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 1c98A17 ASN 2 HB3 0.15 -0.19 0.18 -0.04 2.79 2.89 1c98A17 ASN 2 HD21 -0.63 -0.09 0.04 -0.04 7.03 6.31 1c98A17 ASN 2 HD22 -0.56 0.06 -0.00 -0.04 7.74 7.19 1c98A17 LEU 3 H 0.31 0.42 -0.06 -0.55 8.37 8.50 1c98A17 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.09 1c98A17 LEU 3 HB2 0.15 0.03 0.12 -0.04 1.64 1.90 1c98A17 LEU 3 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 1c98A17 LEU 3 HG 0.08 0.02 -0.00 -0.04 1.64 1.69 1c98A17 LEU 3 HD13 0.03 0.02 0.00 -0.04 0.93 0.95 1c98A17 LEU 3 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1c98A17 TRP 4 H 0.68 0.02 -0.61 -0.55 7.97 7.51 1c98A17 TRP 4 HA 0.03 0.09 0.26 -0.75 4.62 4.25 1c98A17 TRP 4 HB2 0.02 -0.10 -0.02 -0.04 3.23 3.09 1c98A17 TRP 4 HB3 0.02 0.05 0.05 -0.04 3.23 3.31 1c98A17 TRP 4 HD1 0.03 0.02 -0.04 -0.04 7.22 7.18 1c98A17 TRP 4 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 1c98A17 TRP 4 HE3 0.01 -0.18 0.08 -0.04 7.59 7.46 1c98A17 TRP 4 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1c98A17 TRP 4 HZ3 0.01 0.05 0.06 -0.04 7.13 7.21 1c98A17 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1c98A17 ALA 5 H 0.35 0.25 -0.07 -0.55 8.40 8.37 1c98A17 ALA 5 HA 0.18 0.00 0.38 -0.75 4.34 4.15 1c98A17 ALA 5 HB3 0.16 0.07 0.10 -0.04 1.41 1.71 1c98A17 THR 6 H 0.17 0.66 -0.69 -0.55 8.28 7.87 1c98A17 THR 6 HA 0.14 0.01 0.51 -0.75 4.39 4.29 1c98A17 THR 6 HB 0.06 0.06 0.08 -0.04 4.32 4.48 1c98A17 THR 6 HG23 0.05 -0.03 0.10 -0.04 1.22 1.30 1c98A17 GLY 7 H 0.13 0.92 -0.05 -0.55 8.43 8.88 1c98A17 GLY 7 HA2 0.05 0.12 0.91 -0.51 4.01 4.58 1c98A17 GLY 7 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1c98A17 HIS 8 H 0.20 0.16 -0.02 -0.55 8.41 8.21 1c98A17 HIS 8 HA -0.05 0.11 0.49 -0.75 4.63 4.42 1c98A17 HIS 8 HB2 0.01 -0.04 -0.02 -0.04 3.26 3.17 1c98A17 HIS 8 HB3 -0.06 0.00 0.13 -0.04 3.20 3.22 1c98A17 HIS 8 HD2 -0.04 -0.03 -0.01 -0.04 6.97 6.85 1c98A17 HIS 8 HE1 -0.35 -0.00 -0.02 -0.04 7.75 7.33 1c98A17 PHE 9 H 0.29 0.12 -0.22 -0.55 8.34 7.98 1c98A17 PHE 9 HA 0.13 0.15 0.66 -0.75 4.62 4.81 1c98A17 PHE 9 HB2 0.09 0.04 0.12 -0.04 3.15 3.35 1c98A17 PHE 9 HB3 0.06 0.01 -0.04 -0.04 3.06 3.05 1c98A17 PHE 9 HD2 0.08 0.13 0.06 -0.04 7.28 7.52 1c98A17 PHE 9 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1c98A17 PHE 9 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1c98A17 MET 10 H 0.20 0.07 -0.22 -0.55 8.47 7.97 1c98A17 MET 10 HA 0.07 0.21 0.59 -0.75 4.52 4.64 1c98A17 MET 10 HB2 0.09 0.04 0.06 -0.04 2.15 2.31 1c98A17 MET 10 HB3 0.05 0.01 0.07 -0.04 2.03 2.11 1c98A17 MET 10 HG2 0.09 0.00 -0.21 -0.04 2.63 2.47 1c98A17 MET 10 HG3 0.05 -0.01 -0.03 -0.04 2.56 2.53 1c98A17 MET 10 HE3 0.05 0.04 -0.00 -0.04 2.10 2.14