============================================================================= 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 -4.445 -1.573 3.694 -99.200 -91.000 TRP6 4 1.020 -6.548 -0.504 3.521 -99.200 -91.000 HIS 8 0.900 3.628 -4.639 3.389 -99.200 -91.000 PHE 9 1.000 4.881 -4.632 -1.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A7 GLY 1 HA2 0.03 -0.04 0.18 -0.51 4.01 3.67 1c98A7 GLY 1 HA3 0.05 -0.01 0.11 -0.51 4.01 3.65 1c98A7 ASN 2 H 0.07 0.16 0.00 -0.55 8.53 8.22 1c98A7 ASN 2 HA 0.25 0.22 0.88 -0.75 4.76 5.37 1c98A7 ASN 2 HB2 0.06 0.05 0.18 -0.04 2.88 3.14 1c98A7 ASN 2 HB3 0.16 -0.20 0.18 -0.04 2.79 2.89 1c98A7 ASN 2 HD21 -0.62 -0.10 0.05 -0.04 7.03 6.32 1c98A7 ASN 2 HD22 -0.56 0.06 -0.00 -0.04 7.74 7.21 1c98A7 LEU 3 H 0.31 0.42 -0.06 -0.55 8.37 8.49 1c98A7 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.08 1c98A7 LEU 3 HB2 0.13 -0.00 0.11 -0.04 1.64 1.83 1c98A7 LEU 3 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 1c98A7 LEU 3 HG 0.06 0.05 0.02 -0.04 1.64 1.73 1c98A7 LEU 3 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1c98A7 LEU 3 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 1c98A7 TRP 4 H 0.67 0.03 -0.61 -0.55 7.97 7.51 1c98A7 TRP 4 HA 0.03 0.09 0.27 -0.75 4.62 4.25 1c98A7 TRP 4 HB2 0.02 -0.10 -0.02 -0.04 3.23 3.09 1c98A7 TRP 4 HB3 0.02 0.04 0.05 -0.04 3.23 3.30 1c98A7 TRP 4 HD1 0.02 0.01 -0.04 -0.04 7.22 7.17 1c98A7 TRP 4 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 1c98A7 TRP 4 HE3 0.01 -0.19 0.08 -0.04 7.59 7.46 1c98A7 TRP 4 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1c98A7 TRP 4 HZ3 0.01 0.05 0.06 -0.04 7.13 7.21 1c98A7 TRP 4 HH2 0.01 0.02 0.02 -0.04 7.19 7.20 1c98A7 ALA 5 H 0.36 0.25 -0.06 -0.55 8.40 8.41 1c98A7 ALA 5 HA 0.22 -0.00 0.40 -0.75 4.34 4.21 1c98A7 ALA 5 HB3 0.24 0.07 0.11 -0.04 1.41 1.79 1c98A7 THR 6 H 0.17 0.66 -0.69 -0.55 8.28 7.87 1c98A7 THR 6 HA 0.13 0.01 0.50 -0.75 4.39 4.28 1c98A7 THR 6 HB 0.06 0.06 0.08 -0.04 4.32 4.48 1c98A7 THR 6 HG23 0.05 -0.02 0.09 -0.04 1.22 1.30 1c98A7 GLY 7 H 0.11 0.81 -0.06 -0.55 8.43 8.74 1c98A7 GLY 7 HA2 0.03 0.16 0.91 -0.51 4.01 4.60 1c98A7 GLY 7 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 1c98A7 HIS 8 H 0.17 0.12 0.02 -0.55 8.41 8.17 1c98A7 HIS 8 HA -0.09 0.16 0.62 -0.75 4.63 4.56 1c98A7 HIS 8 HB2 -0.04 -0.01 -0.02 -0.04 3.26 3.15 1c98A7 HIS 8 HB3 -0.14 -0.06 0.11 -0.04 3.20 3.07 1c98A7 HIS 8 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.83 1c98A7 HIS 8 HE1 -0.34 -0.00 -0.03 -0.04 7.75 7.34 1c98A7 PHE 9 H 0.25 0.25 0.01 -0.55 8.34 8.30 1c98A7 PHE 9 HA 0.15 0.15 0.68 -0.75 4.62 4.85 1c98A7 PHE 9 HB2 0.09 0.17 0.18 -0.04 3.15 3.54 1c98A7 PHE 9 HB3 0.07 -0.00 -0.01 -0.04 3.06 3.08 1c98A7 PHE 9 HD2 0.08 0.06 0.08 -0.04 7.28 7.47 1c98A7 PHE 9 HE2 0.00 -0.02 0.01 -0.04 7.38 7.32 1c98A7 PHE 9 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 1c98A7 MET 10 H 0.18 0.04 -0.32 -0.55 8.47 7.82 1c98A7 MET 10 HA 0.08 0.20 0.59 -0.75 4.52 4.63 1c98A7 MET 10 HB2 0.11 -0.02 0.02 -0.04 2.15 2.21 1c98A7 MET 10 HB3 0.06 0.08 0.08 -0.04 2.03 2.20 1c98A7 MET 10 HG2 0.04 -0.01 0.03 -0.04 2.63 2.65 1c98A7 MET 10 HG3 0.07 0.01 -0.07 -0.04 2.56 2.54 1c98A7 MET 10 HE3 0.03 0.00 0.03 -0.04 2.10 2.12