============================================================================= 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 4.131 -4.058 0.165 -99.200 -91.000 TRP6 4 1.020 4.616 -6.344 -0.341 -99.200 -91.000 HIS 8 0.900 -4.257 -2.337 2.303 -99.200 -91.000 PHE 9 1.000 -8.568 -0.573 2.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA3 GLY 1 HA2 -0.05 -0.01 0.19 -0.51 4.01 3.63 1c9aA3 GLY 1 HA3 -0.04 -0.01 0.14 -0.51 4.01 3.58 1c9aA3 ASN 2 H 0.01 0.22 0.06 -0.55 8.53 8.28 1c9aA3 ASN 2 HA -0.22 0.05 0.72 -0.75 4.76 4.56 1c9aA3 ASN 2 HB2 0.13 0.06 0.21 -0.04 2.88 3.24 1c9aA3 ASN 2 HB3 0.37 -0.08 0.05 -0.04 2.79 3.09 1c9aA3 ASN 2 HD21 0.42 -0.01 -0.00 -0.04 7.03 7.40 1c9aA3 ASN 2 HD22 0.22 0.03 -0.02 -0.04 7.74 7.93 1c9aA3 LEU 3 H -0.09 0.25 0.21 -0.55 8.37 8.20 1c9aA3 LEU 3 HA 0.11 0.24 0.78 -0.75 4.35 4.72 1c9aA3 LEU 3 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 1c9aA3 LEU 3 HB3 -0.01 0.07 0.10 -0.04 1.64 1.76 1c9aA3 LEU 3 HG 0.10 -0.03 -0.36 -0.04 1.64 1.31 1c9aA3 LEU 3 HD13 0.08 -0.01 0.06 -0.04 0.93 1.02 1c9aA3 LEU 3 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1c9aA3 TRP 4 H 0.23 0.10 0.09 -0.55 7.97 7.84 1c9aA3 TRP 4 HA 0.04 0.07 0.53 -0.75 4.62 4.50 1c9aA3 TRP 4 HB2 0.03 0.06 0.13 -0.04 3.23 3.41 1c9aA3 TRP 4 HB3 0.02 0.04 0.13 -0.04 3.23 3.39 1c9aA3 TRP 4 HD1 0.03 -0.17 -0.27 -0.04 7.22 6.77 1c9aA3 TRP 4 HE1 0.01 0.04 -0.07 -0.04 10.20 10.13 1c9aA3 TRP 4 HE3 0.01 0.01 0.00 -0.04 7.59 7.57 1c9aA3 TRP 4 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 1c9aA3 TRP 4 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.11 1c9aA3 TRP 4 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.15 1c9aA3 ALA 5 H 0.49 0.13 -0.99 -0.55 8.40 7.49 1c9aA3 ALA 5 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1c9aA3 ALA 5 HB3 0.20 0.03 -0.02 -0.04 1.41 1.58 1c9aA3 THR 6 H 0.20 0.06 -0.68 -0.55 8.28 7.31 1c9aA3 THR 6 HA 0.18 0.20 0.83 -0.75 4.39 4.85 1c9aA3 THR 6 HB 0.12 0.11 0.07 -0.04 4.32 4.58 1c9aA3 THR 6 HG23 0.04 0.00 -0.18 -0.04 1.22 1.05 1c9aA3 GLY 7 H 0.14 0.08 0.07 -0.55 8.43 8.17 1c9aA3 GLY 7 HA2 0.04 0.08 0.33 -0.51 4.01 3.95 1c9aA3 GLY 7 HA3 0.10 0.05 0.34 -0.51 4.01 3.98 1c9aA3 HIS 8 H 0.11 0.08 -0.94 -0.55 8.41 7.11 1c9aA3 HIS 8 HA -0.07 0.06 0.37 -0.75 4.63 4.23 1c9aA3 HIS 8 HB2 -0.20 -0.00 0.01 -0.04 3.26 3.03 1c9aA3 HIS 8 HB3 -0.17 0.08 -0.02 -0.04 3.20 3.04 1c9aA3 HIS 8 HD2 -0.42 -0.02 -0.34 -0.04 6.97 6.14 1c9aA3 HIS 8 HE1 0.19 0.01 0.06 -0.04 7.75 7.96 1c9aA3 PHE 9 H -1.19 0.29 -0.09 -0.55 8.34 6.79 1c9aA3 PHE 9 HA -0.28 0.06 0.46 -0.75 4.62 4.12 1c9aA3 PHE 9 HB2 -1.21 0.00 0.15 -0.04 3.15 2.05 1c9aA3 PHE 9 HB3 -0.31 0.01 -0.04 -0.04 3.06 2.68 1c9aA3 PHE 9 HD2 0.01 0.03 0.10 -0.04 7.28 7.37 1c9aA3 PHE 9 HE2 0.05 -0.01 0.02 -0.04 7.38 7.40 1c9aA3 PHE 9 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 1c9aA3 MET 10 H -0.08 0.17 -0.82 -0.55 8.47 7.21 1c9aA3 MET 10 HA -0.00 0.18 0.63 -0.75 4.52 4.58 1c9aA3 MET 10 HB2 -0.01 -0.00 -0.07 -0.04 2.15 2.03 1c9aA3 MET 10 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 1c9aA3 MET 10 HG2 -0.00 -0.04 -0.06 -0.04 2.63 2.49 1c9aA3 MET 10 HG3 -0.02 0.05 -0.04 -0.04 2.56 2.50 1c9aA3 MET 10 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97