============================================================================= 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 4.048 -4.100 0.166 -99.200 -91.000 TRP6 4 1.020 4.414 -6.407 -0.348 -99.200 -91.000 HIS 8 0.900 -4.117 -2.302 2.344 -99.200 -91.000 PHE 9 1.000 -8.741 -0.752 2.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA17 GLY 1 HA2 -0.03 -0.01 0.11 -0.51 4.01 3.57 1c9aA17 GLY 1 HA3 -0.05 -0.00 0.16 -0.51 4.01 3.60 1c9aA17 ASN 2 H 0.01 0.31 0.06 -0.55 8.53 8.37 1c9aA17 ASN 2 HA -0.19 0.07 0.77 -0.75 4.76 4.65 1c9aA17 ASN 2 HB2 0.12 0.06 0.21 -0.04 2.88 3.23 1c9aA17 ASN 2 HB3 0.36 -0.09 0.04 -0.04 2.79 3.06 1c9aA17 ASN 2 HD21 0.48 -0.02 -0.01 -0.04 7.03 7.43 1c9aA17 ASN 2 HD22 0.21 0.03 -0.03 -0.04 7.74 7.91 1c9aA17 LEU 3 H -0.08 0.24 0.19 -0.55 8.37 8.18 1c9aA17 LEU 3 HA 0.10 0.24 0.78 -0.75 4.35 4.71 1c9aA17 LEU 3 HB2 0.03 0.07 0.02 -0.04 1.64 1.72 1c9aA17 LEU 3 HB3 -0.01 0.06 0.10 -0.04 1.64 1.75 1c9aA17 LEU 3 HG 0.11 -0.03 -0.37 -0.04 1.64 1.31 1c9aA17 LEU 3 HD13 0.08 -0.00 0.07 -0.04 0.93 1.03 1c9aA17 LEU 3 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1c9aA17 TRP 4 H 0.23 0.10 0.09 -0.55 7.97 7.85 1c9aA17 TRP 4 HA 0.04 0.07 0.54 -0.75 4.62 4.51 1c9aA17 TRP 4 HB2 0.04 0.06 0.13 -0.04 3.23 3.42 1c9aA17 TRP 4 HB3 0.03 0.04 0.13 -0.04 3.23 3.39 1c9aA17 TRP 4 HD1 0.03 -0.16 -0.29 -0.04 7.22 6.76 1c9aA17 TRP 4 HE1 0.00 0.04 -0.08 -0.04 10.20 10.13 1c9aA17 TRP 4 HE3 0.02 0.01 0.00 -0.04 7.59 7.58 1c9aA17 TRP 4 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 1c9aA17 TRP 4 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1c9aA17 TRP 4 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1c9aA17 ALA 5 H 0.46 0.13 -1.00 -0.55 8.40 7.45 1c9aA17 ALA 5 HA -0.02 0.10 0.33 -0.75 4.34 3.99 1c9aA17 ALA 5 HB3 0.17 0.06 -0.02 -0.04 1.41 1.58 1c9aA17 THR 6 H 0.18 0.03 -0.72 -0.55 8.28 7.23 1c9aA17 THR 6 HA 0.12 0.21 0.83 -0.75 4.39 4.80 1c9aA17 THR 6 HB 0.10 0.09 0.06 -0.04 4.32 4.54 1c9aA17 THR 6 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.05 1c9aA17 GLY 7 H 0.13 0.07 0.08 -0.55 8.43 8.16 1c9aA17 GLY 7 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 1c9aA17 GLY 7 HA3 0.10 0.05 0.34 -0.51 4.01 3.98 1c9aA17 HIS 8 H 0.12 0.08 -0.95 -0.55 8.41 7.12 1c9aA17 HIS 8 HA -0.02 0.06 0.37 -0.75 4.63 4.28 1c9aA17 HIS 8 HB2 -0.10 -0.00 0.01 -0.04 3.26 3.13 1c9aA17 HIS 8 HB3 -0.15 0.08 -0.02 -0.04 3.20 3.07 1c9aA17 HIS 8 HD2 0.16 -0.01 -0.33 -0.04 6.97 6.74 1c9aA17 HIS 8 HE1 -0.30 0.01 0.06 -0.04 7.75 7.48 1c9aA17 PHE 9 H -1.15 0.27 -0.08 -0.55 8.34 6.83 1c9aA17 PHE 9 HA -0.27 0.09 0.52 -0.75 4.62 4.21 1c9aA17 PHE 9 HB2 -1.41 -0.02 0.13 -0.04 3.15 1.82 1c9aA17 PHE 9 HB3 -0.33 0.01 -0.05 -0.04 3.06 2.65 1c9aA17 PHE 9 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 1c9aA17 PHE 9 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 1c9aA17 PHE 9 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 1c9aA17 MET 10 H -0.11 0.23 -0.56 -0.55 8.47 7.48 1c9aA17 MET 10 HA -0.08 0.19 0.63 -0.75 4.52 4.52 1c9aA17 MET 10 HB2 -0.02 0.00 -0.12 -0.04 2.15 1.97 1c9aA17 MET 10 HB3 -0.01 -0.03 0.00 -0.04 2.03 1.96 1c9aA17 MET 10 HG2 -0.01 0.00 -0.26 -0.04 2.63 2.32 1c9aA17 MET 10 HG3 0.00 -0.06 -0.12 -0.04 2.56 2.35 1c9aA17 MET 10 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01