============================================================================= 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 -4.353 -1.354 3.960 -99.200 -91.000 TRP6 4 1.020 -6.456 -0.279 3.821 -99.200 -91.000 HIS 8 0.900 3.441 -4.757 3.238 -99.200 -91.000 PHE 9 1.000 5.277 -4.128 -1.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A13 GLY 1 HA2 0.02 0.01 0.13 -0.51 4.01 3.67 1c98A13 GLY 1 HA3 0.05 -0.06 0.17 -0.51 4.01 3.66 1c98A13 ASN 2 H 0.07 0.16 0.01 -0.55 8.53 8.22 1c98A13 ASN 2 HA 0.24 0.22 0.88 -0.75 4.76 5.35 1c98A13 ASN 2 HB2 0.05 0.05 0.19 -0.04 2.88 3.12 1c98A13 ASN 2 HB3 0.14 -0.19 0.18 -0.04 2.79 2.88 1c98A13 ASN 2 HD21 -0.64 -0.09 0.04 -0.04 7.03 6.31 1c98A13 ASN 2 HD22 -0.57 0.06 -0.00 -0.04 7.74 7.19 1c98A13 LEU 3 H 0.31 0.42 -0.06 -0.55 8.37 8.49 1c98A13 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.08 1c98A13 LEU 3 HB2 0.13 -0.01 0.11 -0.04 1.64 1.82 1c98A13 LEU 3 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 1c98A13 LEU 3 HG 0.06 0.04 0.02 -0.04 1.64 1.72 1c98A13 LEU 3 HD13 0.04 0.00 0.01 -0.04 0.93 0.95 1c98A13 LEU 3 HD23 0.12 0.02 -0.12 -0.04 0.89 0.87 1c98A13 TRP 4 H 0.67 0.03 -0.61 -0.55 7.97 7.51 1c98A13 TRP 4 HA 0.02 0.08 0.26 -0.75 4.62 4.23 1c98A13 TRP 4 HB2 0.01 -0.10 -0.02 -0.04 3.23 3.08 1c98A13 TRP 4 HB3 0.00 0.04 0.05 -0.04 3.23 3.28 1c98A13 TRP 4 HD1 0.02 0.01 -0.04 -0.04 7.22 7.17 1c98A13 TRP 4 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 1c98A13 TRP 4 HE3 0.01 -0.18 0.08 -0.04 7.59 7.45 1c98A13 TRP 4 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1c98A13 TRP 4 HZ3 0.01 0.05 0.06 -0.04 7.13 7.21 1c98A13 TRP 4 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1c98A13 ALA 5 H 0.32 0.25 -0.07 -0.55 8.40 8.36 1c98A13 ALA 5 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 1c98A13 ALA 5 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 1c98A13 THR 6 H 0.16 0.69 -0.68 -0.55 8.28 7.90 1c98A13 THR 6 HA 0.15 0.01 0.50 -0.75 4.39 4.30 1c98A13 THR 6 HB 0.05 0.05 0.07 -0.04 4.32 4.45 1c98A13 THR 6 HG23 0.06 -0.03 0.09 -0.04 1.22 1.30 1c98A13 GLY 7 H 0.10 0.98 -0.02 -0.55 8.43 8.94 1c98A13 GLY 7 HA2 0.04 0.14 0.93 -0.51 4.01 4.61 1c98A13 GLY 7 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 1c98A13 HIS 8 H 0.14 0.18 0.00 -0.55 8.41 8.20 1c98A13 HIS 8 HA -0.07 0.12 0.50 -0.75 4.63 4.43 1c98A13 HIS 8 HB2 -0.03 -0.04 -0.04 -0.04 3.26 3.11 1c98A13 HIS 8 HB3 -0.23 -0.01 0.11 -0.04 3.20 3.03 1c98A13 HIS 8 HD2 -0.05 -0.03 -0.02 -0.04 6.97 6.83 1c98A13 HIS 8 HE1 -0.22 0.00 -0.02 -0.04 7.75 7.47 1c98A13 PHE 9 H 0.21 0.17 -0.17 -0.55 8.34 8.00 1c98A13 PHE 9 HA 0.17 0.13 0.60 -0.75 4.62 4.77 1c98A13 PHE 9 HB2 0.08 0.06 0.09 -0.04 3.15 3.33 1c98A13 PHE 9 HB3 0.06 0.00 -0.03 -0.04 3.06 3.06 1c98A13 PHE 9 HD2 0.08 0.14 0.07 -0.04 7.28 7.53 1c98A13 PHE 9 HE2 0.01 -0.02 0.00 -0.04 7.38 7.32 1c98A13 PHE 9 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 1c98A13 MET 10 H 0.17 0.03 -0.36 -0.55 8.47 7.75 1c98A13 MET 10 HA 0.08 0.20 0.59 -0.75 4.52 4.63 1c98A13 MET 10 HB2 0.10 0.00 -0.01 -0.04 2.15 2.21 1c98A13 MET 10 HB3 0.05 0.03 0.07 -0.04 2.03 2.14 1c98A13 MET 10 HG2 0.04 -0.01 0.01 -0.04 2.63 2.62 1c98A13 MET 10 HG3 0.04 0.01 0.03 -0.04 2.56 2.60 1c98A13 MET 10 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07