============================================================================= 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 -4.758 -1.245 3.778 -99.200 -91.000 TRP6 4 1.020 -6.768 -0.061 3.386 -99.200 -91.000 HIS 8 0.900 4.179 -4.785 3.445 -99.200 -91.000 PHE 9 1.000 4.406 -3.455 -1.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A20 GLY 1 HA2 0.03 -0.05 0.19 -0.51 4.01 3.67 1c98A20 GLY 1 HA3 0.06 -0.01 0.11 -0.51 4.01 3.66 1c98A20 ASN 2 H 0.07 0.16 0.01 -0.55 8.53 8.22 1c98A20 ASN 2 HA 0.23 0.22 0.88 -0.75 4.76 5.34 1c98A20 ASN 2 HB2 0.04 0.05 0.19 -0.04 2.88 3.11 1c98A20 ASN 2 HB3 0.12 -0.20 0.18 -0.04 2.79 2.85 1c98A20 ASN 2 HD21 -0.65 -0.10 0.05 -0.04 7.03 6.28 1c98A20 ASN 2 HD22 -0.58 0.06 -0.00 -0.04 7.74 7.18 1c98A20 LEU 3 H 0.30 0.41 -0.06 -0.55 8.37 8.48 1c98A20 LEU 3 HA 0.11 0.08 0.29 -0.75 4.35 4.07 1c98A20 LEU 3 HB2 0.12 0.01 0.12 -0.04 1.64 1.85 1c98A20 LEU 3 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.63 1c98A20 LEU 3 HG 0.08 -0.02 -0.01 -0.04 1.64 1.65 1c98A20 LEU 3 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 1c98A20 LEU 3 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1c98A20 TRP 4 H 0.64 0.02 -0.61 -0.55 7.97 7.48 1c98A20 TRP 4 HA -0.03 0.08 0.27 -0.75 4.62 4.19 1c98A20 TRP 4 HB2 -0.03 -0.10 -0.02 -0.04 3.23 3.04 1c98A20 TRP 4 HB3 -0.06 0.05 0.05 -0.04 3.23 3.23 1c98A20 TRP 4 HD1 -0.03 0.02 -0.04 -0.04 7.22 7.12 1c98A20 TRP 4 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.17 1c98A20 TRP 4 HE3 -0.01 -0.19 0.08 -0.04 7.59 7.43 1c98A20 TRP 4 HZ2 -0.01 0.02 0.00 -0.04 7.44 7.41 1c98A20 TRP 4 HZ3 -0.01 0.05 0.06 -0.04 7.13 7.19 1c98A20 TRP 4 HH2 -0.01 0.02 0.02 -0.04 7.19 7.18 1c98A20 ALA 5 H 0.24 0.24 -0.07 -0.55 8.40 8.26 1c98A20 ALA 5 HA -0.29 0.01 0.38 -0.75 4.34 3.69 1c98A20 ALA 5 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1c98A20 THR 6 H 0.07 0.62 -0.71 -0.55 8.28 7.72 1c98A20 THR 6 HA 0.21 0.00 0.51 -0.75 4.39 4.35 1c98A20 THR 6 HB 0.04 0.06 0.08 -0.04 4.32 4.47 1c98A20 THR 6 HG23 0.08 -0.03 0.09 -0.04 1.22 1.32 1c98A20 GLY 7 H -0.03 0.92 -0.07 -0.55 8.43 8.70 1c98A20 GLY 7 HA2 -0.02 0.14 0.89 -0.51 4.01 4.51 1c98A20 GLY 7 HA3 -0.07 0.01 0.31 -0.51 4.01 3.75 1c98A20 HIS 8 H -0.12 0.18 -0.11 -0.55 8.41 7.82 1c98A20 HIS 8 HA -0.10 0.15 0.59 -0.75 4.63 4.51 1c98A20 HIS 8 HB2 -0.16 -0.03 0.00 -0.04 3.26 3.04 1c98A20 HIS 8 HB3 -0.58 0.02 0.14 -0.04 3.20 2.74 1c98A20 HIS 8 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1c98A20 HIS 8 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 1c98A20 PHE 9 H -0.15 0.20 -0.11 -0.55 8.34 7.73 1c98A20 PHE 9 HA 0.14 0.09 0.51 -0.75 4.62 4.61 1c98A20 PHE 9 HB2 0.07 -0.01 0.10 -0.04 3.15 3.27 1c98A20 PHE 9 HB3 0.06 -0.01 0.01 -0.04 3.06 3.08 1c98A20 PHE 9 HD2 0.14 0.01 -0.00 -0.04 7.28 7.38 1c98A20 PHE 9 HE2 0.02 -0.05 -0.04 -0.04 7.38 7.27 1c98A20 PHE 9 HZ -0.02 -0.04 0.01 -0.04 7.32 7.23 1c98A20 MET 10 H 0.14 0.09 -0.32 -0.55 8.47 7.84 1c98A20 MET 10 HA 0.06 0.20 0.58 -0.75 4.52 4.61 1c98A20 MET 10 HB2 0.08 0.09 0.06 -0.04 2.15 2.34 1c98A20 MET 10 HB3 0.04 -0.00 0.05 -0.04 2.03 2.07 1c98A20 MET 10 HG2 0.06 0.05 -0.07 -0.04 2.63 2.63 1c98A20 MET 10 HG3 0.11 -0.04 -0.15 -0.04 2.56 2.43 1c98A20 MET 10 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.09