============================================================================= 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 3.863 -4.094 0.498 -99.200 -91.000 TRP6 4 1.020 4.231 -6.426 0.098 -99.200 -91.000 HIS 8 0.900 -3.782 -2.592 2.006 -99.200 -91.000 PHE 9 1.000 -8.272 -1.055 3.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA18 GLY 1 HA2 -0.01 -0.06 0.19 -0.51 4.01 3.62 1c9aA18 GLY 1 HA3 -0.02 0.00 0.12 -0.51 4.01 3.60 1c9aA18 ASN 2 H 0.01 0.12 0.06 -0.55 8.53 8.18 1c9aA18 ASN 2 HA -0.12 -0.00 0.45 -0.75 4.76 4.34 1c9aA18 ASN 2 HB2 0.13 0.03 0.20 -0.04 2.88 3.20 1c9aA18 ASN 2 HB3 0.32 -0.05 0.06 -0.04 2.79 3.08 1c9aA18 ASN 2 HD21 0.16 -0.00 0.03 -0.04 7.03 7.18 1c9aA18 ASN 2 HD22 0.08 0.03 0.03 -0.04 7.74 7.84 1c9aA18 LEU 3 H -0.04 0.20 0.36 -0.55 8.37 8.35 1c9aA18 LEU 3 HA 0.10 0.22 0.78 -0.75 4.35 4.70 1c9aA18 LEU 3 HB2 0.04 0.06 0.06 -0.04 1.64 1.75 1c9aA18 LEU 3 HB3 0.01 0.10 0.19 -0.04 1.64 1.90 1c9aA18 LEU 3 HG 0.11 -0.04 -0.34 -0.04 1.64 1.34 1c9aA18 LEU 3 HD13 0.08 -0.02 0.05 -0.04 0.93 1.01 1c9aA18 LEU 3 HD23 0.03 0.02 0.00 -0.04 0.89 0.90 1c9aA18 TRP 4 H 0.28 0.10 0.12 -0.55 7.97 7.92 1c9aA18 TRP 4 HA 0.05 0.08 0.55 -0.75 4.62 4.54 1c9aA18 TRP 4 HB2 0.04 0.06 0.14 -0.04 3.23 3.42 1c9aA18 TRP 4 HB3 0.03 0.04 0.14 -0.04 3.23 3.39 1c9aA18 TRP 4 HD1 0.03 -0.16 -0.26 -0.04 7.22 6.78 1c9aA18 TRP 4 HE1 -0.00 0.03 -0.08 -0.04 10.20 10.11 1c9aA18 TRP 4 HE3 0.02 0.01 0.00 -0.04 7.59 7.58 1c9aA18 TRP 4 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 1c9aA18 TRP 4 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1c9aA18 TRP 4 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1c9aA18 ALA 5 H 0.47 0.13 -0.97 -0.55 8.40 7.48 1c9aA18 ALA 5 HA -0.01 0.11 0.37 -0.75 4.34 4.05 1c9aA18 ALA 5 HB3 0.19 0.03 -0.04 -0.04 1.41 1.54 1c9aA18 THR 6 H 0.18 0.05 -0.72 -0.55 8.28 7.24 1c9aA18 THR 6 HA -0.00 0.21 0.85 -0.75 4.39 4.70 1c9aA18 THR 6 HB 0.09 0.10 0.05 -0.04 4.32 4.53 1c9aA18 THR 6 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1c9aA18 GLY 7 H 0.11 0.13 0.09 -0.55 8.43 8.22 1c9aA18 GLY 7 HA2 0.03 0.10 0.33 -0.51 4.01 3.96 1c9aA18 GLY 7 HA3 0.08 0.05 0.33 -0.51 4.01 3.96 1c9aA18 HIS 8 H 0.09 0.03 -0.95 -0.55 8.41 7.04 1c9aA18 HIS 8 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1c9aA18 HIS 8 HB2 -0.11 0.00 0.01 -0.04 3.26 3.12 1c9aA18 HIS 8 HB3 -0.18 0.09 0.01 -0.04 3.20 3.09 1c9aA18 HIS 8 HD2 0.18 -0.01 -0.36 -0.04 6.97 6.74 1c9aA18 HIS 8 HE1 -0.29 0.05 0.07 -0.04 7.75 7.53 1c9aA18 PHE 9 H -1.22 0.17 -0.07 -0.55 8.34 6.66 1c9aA18 PHE 9 HA -0.22 0.09 0.51 -0.75 4.62 4.24 1c9aA18 PHE 9 HB2 -1.39 -0.01 0.13 -0.04 3.15 1.83 1c9aA18 PHE 9 HB3 -0.33 0.02 -0.04 -0.04 3.06 2.67 1c9aA18 PHE 9 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1c9aA18 PHE 9 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 1c9aA18 PHE 9 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 1c9aA18 MET 10 H -0.11 0.34 -0.53 -0.55 8.47 7.62 1c9aA18 MET 10 HA -0.07 0.18 0.61 -0.75 4.52 4.48 1c9aA18 MET 10 HB2 -0.03 0.14 -0.20 -0.04 2.15 2.02 1c9aA18 MET 10 HB3 -0.01 -0.04 -0.05 -0.04 2.03 1.89 1c9aA18 MET 10 HG2 -0.03 0.02 -0.00 -0.04 2.63 2.58 1c9aA18 MET 10 HG3 -0.01 -0.01 -0.10 -0.04 2.56 2.40 1c9aA18 MET 10 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05