============================================================================= 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 -4.749 -1.605 3.691 -99.200 -91.000 TRP6 4 1.020 -6.690 -0.256 3.672 -99.200 -91.000 HIS 8 0.900 3.702 -4.639 3.300 -99.200 -91.000 PHE 9 1.000 5.091 -4.345 -1.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A12 GLY 1 HA2 0.02 0.00 0.14 -0.51 4.01 3.66 1c98A12 GLY 1 HA3 0.04 -0.03 0.13 -0.51 4.01 3.64 1c98A12 ASN 2 H 0.05 0.16 0.01 -0.55 8.53 8.20 1c98A12 ASN 2 HA 0.26 0.23 0.88 -0.75 4.76 5.38 1c98A12 ASN 2 HB2 0.04 0.05 0.18 -0.04 2.88 3.11 1c98A12 ASN 2 HB3 0.15 -0.19 0.18 -0.04 2.79 2.89 1c98A12 ASN 2 HD21 -0.60 -0.09 0.04 -0.04 7.03 6.34 1c98A12 ASN 2 HD22 -0.55 0.06 -0.00 -0.04 7.74 7.21 1c98A12 LEU 3 H 0.28 0.44 -0.06 -0.55 8.37 8.48 1c98A12 LEU 3 HA 0.11 0.07 0.29 -0.75 4.35 4.06 1c98A12 LEU 3 HB2 0.12 0.01 0.11 -0.04 1.64 1.83 1c98A12 LEU 3 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1c98A12 LEU 3 HG 0.09 0.04 -0.01 -0.04 1.64 1.71 1c98A12 LEU 3 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1c98A12 LEU 3 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1c98A12 TRP 4 H 0.63 0.03 -0.61 -0.55 7.97 7.48 1c98A12 TRP 4 HA 0.06 0.09 0.27 -0.75 4.62 4.27 1c98A12 TRP 4 HB2 0.03 -0.11 -0.02 -0.04 3.23 3.08 1c98A12 TRP 4 HB3 0.04 0.06 0.03 -0.04 3.23 3.31 1c98A12 TRP 4 HD1 0.05 0.02 -0.04 -0.04 7.22 7.21 1c98A12 TRP 4 HE1 0.03 0.03 -0.00 -0.04 10.20 10.21 1c98A12 TRP 4 HE3 0.02 -0.17 0.08 -0.04 7.59 7.47 1c98A12 TRP 4 HZ2 0.01 0.02 0.00 -0.04 7.44 7.44 1c98A12 TRP 4 HZ3 0.01 0.05 0.05 -0.04 7.13 7.21 1c98A12 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.20 1c98A12 ALA 5 H 0.35 0.27 -0.09 -0.55 8.40 8.38 1c98A12 ALA 5 HA 0.31 0.04 0.47 -0.75 4.34 4.41 1c98A12 ALA 5 HB3 0.08 0.05 0.11 -0.04 1.41 1.60 1c98A12 THR 6 H 0.16 0.42 -0.48 -0.55 8.28 7.83 1c98A12 THR 6 HA 0.07 0.05 0.54 -0.75 4.39 4.30 1c98A12 THR 6 HB 0.08 0.10 0.23 -0.04 4.32 4.69 1c98A12 THR 6 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1c98A12 GLY 7 H 0.16 0.39 -0.34 -0.55 8.43 8.09 1c98A12 GLY 7 HA2 0.06 0.14 0.90 -0.51 4.01 4.61 1c98A12 GLY 7 HA3 0.03 0.03 0.27 -0.51 4.01 3.83 1c98A12 HIS 8 H 0.31 0.12 0.00 -0.55 8.41 8.30 1c98A12 HIS 8 HA 0.02 0.13 0.59 -0.75 4.63 4.62 1c98A12 HIS 8 HB2 0.13 0.02 0.06 -0.04 3.26 3.43 1c98A12 HIS 8 HB3 0.31 -0.03 0.18 -0.04 3.20 3.62 1c98A12 HIS 8 HD2 0.05 -0.02 0.00 -0.04 6.97 6.96 1c98A12 HIS 8 HE1 -0.36 -0.01 -0.02 -0.04 7.75 7.32 1c98A12 PHE 9 H 0.50 0.12 -0.16 -0.55 8.34 8.25 1c98A12 PHE 9 HA 0.13 0.15 0.67 -0.75 4.62 4.82 1c98A12 PHE 9 HB2 0.09 0.07 0.11 -0.04 3.15 3.37 1c98A12 PHE 9 HB3 0.07 0.00 -0.02 -0.04 3.06 3.06 1c98A12 PHE 9 HD2 0.12 0.00 0.03 -0.04 7.28 7.39 1c98A12 PHE 9 HE2 -0.07 -0.03 0.00 -0.04 7.38 7.24 1c98A12 PHE 9 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.23 1c98A12 MET 10 H 0.19 0.02 -0.35 -0.55 8.47 7.78 1c98A12 MET 10 HA 0.07 0.20 0.58 -0.75 4.52 4.62 1c98A12 MET 10 HB2 0.10 0.02 0.01 -0.04 2.15 2.24 1c98A12 MET 10 HB3 0.05 0.03 0.07 -0.04 2.03 2.14 1c98A12 MET 10 HG2 0.04 -0.02 0.01 -0.04 2.63 2.62 1c98A12 MET 10 HG3 0.06 0.05 -0.01 -0.04 2.56 2.61 1c98A12 MET 10 HE3 0.06 0.01 -0.06 -0.04 2.10 2.07