============================================================================= 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 4.070 -4.070 0.390 -99.200 -91.000 TRP6 4 1.020 4.652 -6.368 0.052 -99.200 -91.000 HIS 8 0.900 -3.961 -2.507 2.034 -99.200 -91.000 PHE 9 1.000 -8.322 -0.692 3.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA4 GLY 1 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 1c9aA4 GLY 1 HA3 0.02 -0.04 0.17 -0.51 4.01 3.66 1c9aA4 ASN 2 H 0.07 0.19 0.06 -0.55 8.53 8.31 1c9aA4 ASN 2 HA 0.03 0.12 0.91 -0.75 4.76 5.08 1c9aA4 ASN 2 HB2 0.17 0.06 0.17 -0.04 2.88 3.23 1c9aA4 ASN 2 HB3 0.39 -0.11 0.03 -0.04 2.79 3.06 1c9aA4 ASN 2 HD21 0.11 0.02 0.01 -0.04 7.03 7.12 1c9aA4 ASN 2 HD22 0.10 0.04 -0.05 -0.04 7.74 7.79 1c9aA4 LEU 3 H 0.02 0.21 0.18 -0.55 8.37 8.23 1c9aA4 LEU 3 HA 0.11 0.24 0.73 -0.75 4.35 4.67 1c9aA4 LEU 3 HB2 0.05 -0.00 0.08 -0.04 1.64 1.73 1c9aA4 LEU 3 HB3 0.06 0.05 0.08 -0.04 1.64 1.78 1c9aA4 LEU 3 HG -0.02 0.01 -0.01 -0.04 1.64 1.57 1c9aA4 LEU 3 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1c9aA4 LEU 3 HD23 0.03 0.04 -0.24 -0.04 0.89 0.68 1c9aA4 TRP 4 H 0.32 0.11 0.13 -0.55 7.97 7.98 1c9aA4 TRP 4 HA 0.04 0.11 0.57 -0.75 4.62 4.59 1c9aA4 TRP 4 HB2 0.03 0.07 0.13 -0.04 3.23 3.42 1c9aA4 TRP 4 HB3 0.02 0.03 0.13 -0.04 3.23 3.36 1c9aA4 TRP 4 HD1 0.04 -0.23 -0.17 -0.04 7.22 6.81 1c9aA4 TRP 4 HE1 0.01 0.03 -0.06 -0.04 10.20 10.14 1c9aA4 TRP 4 HE3 0.01 0.01 0.01 -0.04 7.59 7.57 1c9aA4 TRP 4 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.39 1c9aA4 TRP 4 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.10 1c9aA4 TRP 4 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.15 1c9aA4 ALA 5 H 0.51 0.06 -0.89 -0.55 8.40 7.53 1c9aA4 ALA 5 HA -0.01 0.14 0.43 -0.75 4.34 4.15 1c9aA4 ALA 5 HB3 0.23 0.05 -0.02 -0.04 1.41 1.63 1c9aA4 THR 6 H 0.19 0.07 -0.69 -0.55 8.28 7.31 1c9aA4 THR 6 HA 0.05 0.22 0.85 -0.75 4.39 4.76 1c9aA4 THR 6 HB 0.10 0.09 0.06 -0.04 4.32 4.53 1c9aA4 THR 6 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 1c9aA4 GLY 7 H 0.11 0.25 0.13 -0.55 8.43 8.37 1c9aA4 GLY 7 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 1c9aA4 GLY 7 HA3 0.07 0.06 0.34 -0.51 4.01 3.96 1c9aA4 HIS 8 H 0.07 0.03 -0.95 -0.55 8.41 7.01 1c9aA4 HIS 8 HA -0.05 0.07 0.37 -0.75 4.63 4.26 1c9aA4 HIS 8 HB2 -0.19 -0.00 0.01 -0.04 3.26 3.04 1c9aA4 HIS 8 HB3 -0.17 0.13 0.00 -0.04 3.20 3.12 1c9aA4 HIS 8 HD2 -0.37 -0.01 -0.49 -0.04 6.97 6.05 1c9aA4 HIS 8 HE1 0.08 0.03 0.05 -0.04 7.75 7.87 1c9aA4 PHE 9 H -1.28 0.25 -0.12 -0.55 8.34 6.63 1c9aA4 PHE 9 HA -0.15 0.05 0.43 -0.75 4.62 4.20 1c9aA4 PHE 9 HB2 -1.13 0.00 0.14 -0.04 3.15 2.12 1c9aA4 PHE 9 HB3 -0.29 0.02 -0.06 -0.04 3.06 2.69 1c9aA4 PHE 9 HD2 0.00 0.03 0.10 -0.04 7.28 7.37 1c9aA4 PHE 9 HE2 0.05 -0.01 0.02 -0.04 7.38 7.40 1c9aA4 PHE 9 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 1c9aA4 MET 10 H -0.07 0.17 -0.83 -0.55 8.47 7.19 1c9aA4 MET 10 HA 0.00 0.18 0.64 -0.75 4.52 4.59 1c9aA4 MET 10 HB2 -0.02 0.02 -0.11 -0.04 2.15 2.00 1c9aA4 MET 10 HB3 0.00 -0.00 0.04 -0.04 2.03 2.03 1c9aA4 MET 10 HG2 -0.03 0.03 -0.05 -0.04 2.63 2.54 1c9aA4 MET 10 HG3 -0.01 -0.05 -0.05 -0.04 2.56 2.41 1c9aA4 MET 10 HE3 -0.01 0.01 0.04 -0.04 2.10 2.11