============================================================================= 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 -4.534 -1.824 3.565 -99.200 -91.000 TRP6 4 1.020 -6.528 -0.557 3.665 -99.200 -91.000 HIS 8 0.900 3.490 -4.530 3.383 -99.200 -91.000 PHE 9 1.000 4.987 -4.800 -1.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A5 GLY 1 HA2 0.04 0.02 0.18 -0.51 4.01 3.74 1c98A5 GLY 1 HA3 0.03 -0.05 0.19 -0.51 4.01 3.67 1c98A5 ASN 2 H 0.07 0.18 0.01 -0.55 8.53 8.24 1c98A5 ASN 2 HA 0.27 0.21 0.89 -0.75 4.76 5.37 1c98A5 ASN 2 HB2 0.06 0.06 0.19 -0.04 2.88 3.14 1c98A5 ASN 2 HB3 0.17 -0.19 0.18 -0.04 2.79 2.91 1c98A5 ASN 2 HD21 -0.60 -0.08 0.04 -0.04 7.03 6.34 1c98A5 ASN 2 HD22 -0.55 0.06 -0.00 -0.04 7.74 7.20 1c98A5 LEU 3 H 0.29 0.42 -0.06 -0.55 8.37 8.48 1c98A5 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.09 1c98A5 LEU 3 HB2 0.12 0.00 0.11 -0.04 1.64 1.84 1c98A5 LEU 3 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 1c98A5 LEU 3 HG 0.09 0.05 -0.02 -0.04 1.64 1.72 1c98A5 LEU 3 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1c98A5 LEU 3 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 1c98A5 TRP 4 H 0.63 0.03 -0.61 -0.55 7.97 7.48 1c98A5 TRP 4 HA 0.04 0.09 0.26 -0.75 4.62 4.26 1c98A5 TRP 4 HB2 0.03 -0.11 -0.02 -0.04 3.23 3.09 1c98A5 TRP 4 HB3 0.03 0.05 0.03 -0.04 3.23 3.30 1c98A5 TRP 4 HD1 0.01 0.02 -0.04 -0.04 7.22 7.16 1c98A5 TRP 4 HE1 0.01 0.03 -0.00 -0.04 10.20 10.19 1c98A5 TRP 4 HE3 0.02 -0.17 0.08 -0.04 7.59 7.47 1c98A5 TRP 4 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1c98A5 TRP 4 HZ3 0.01 0.05 0.05 -0.04 7.13 7.20 1c98A5 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1c98A5 ALA 5 H 0.36 0.28 -0.09 -0.55 8.40 8.41 1c98A5 ALA 5 HA 0.31 0.03 0.48 -0.75 4.34 4.41 1c98A5 ALA 5 HB3 0.20 0.05 0.12 -0.04 1.41 1.73 1c98A5 THR 6 H 0.18 0.43 -0.47 -0.55 8.28 7.87 1c98A5 THR 6 HA 0.13 0.04 0.55 -0.75 4.39 4.35 1c98A5 THR 6 HB 0.10 0.10 0.23 -0.04 4.32 4.71 1c98A5 THR 6 HG23 0.05 -0.01 0.02 -0.04 1.22 1.25 1c98A5 GLY 7 H 0.13 0.36 -0.34 -0.55 8.43 8.04 1c98A5 GLY 7 HA2 0.04 0.15 0.87 -0.51 4.01 4.55 1c98A5 GLY 7 HA3 0.01 0.02 0.25 -0.51 4.01 3.77 1c98A5 HIS 8 H 0.21 0.08 0.04 -0.55 8.41 8.19 1c98A5 HIS 8 HA -0.08 0.14 0.64 -0.75 4.63 4.58 1c98A5 HIS 8 HB2 -0.01 0.02 0.05 -0.04 3.26 3.29 1c98A5 HIS 8 HB3 0.01 -0.08 0.18 -0.04 3.20 3.27 1c98A5 HIS 8 HD2 -0.05 -0.02 -0.00 -0.04 6.97 6.86 1c98A5 HIS 8 HE1 -0.44 -0.01 -0.03 -0.04 7.75 7.23 1c98A5 PHE 9 H 0.32 0.16 -0.01 -0.55 8.34 8.25 1c98A5 PHE 9 HA 0.10 0.16 0.69 -0.75 4.62 4.82 1c98A5 PHE 9 HB2 0.10 0.13 0.19 -0.04 3.15 3.52 1c98A5 PHE 9 HB3 0.07 0.01 -0.02 -0.04 3.06 3.08 1c98A5 PHE 9 HD2 0.10 0.04 0.08 -0.04 7.28 7.46 1c98A5 PHE 9 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1c98A5 PHE 9 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1c98A5 MET 10 H 0.19 0.05 -0.25 -0.55 8.47 7.92 1c98A5 MET 10 HA 0.08 0.20 0.58 -0.75 4.52 4.62 1c98A5 MET 10 HB2 0.05 0.00 0.05 -0.04 2.15 2.21 1c98A5 MET 10 HB3 0.09 -0.03 -0.05 -0.04 2.03 2.00 1c98A5 MET 10 HG2 0.10 -0.01 -0.15 -0.04 2.63 2.53 1c98A5 MET 10 HG3 0.06 0.03 0.12 -0.04 2.56 2.74 1c98A5 MET 10 HE3 0.06 -0.00 0.06 -0.04 2.10 2.17