============================================================================= 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 4.408 -4.071 0.178 -99.200 -91.000 TRP6 4 1.020 5.138 -6.263 -0.432 -99.200 -91.000 HIS 8 0.900 -4.404 -2.243 2.345 -99.200 -91.000 PHE 9 1.000 -8.851 -0.488 2.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA12 GLY 1 HA2 -0.04 -0.02 0.11 -0.51 4.01 3.55 1c9aA12 GLY 1 HA3 -0.08 -0.01 0.20 -0.51 4.01 3.62 1c9aA12 ASN 2 H -0.01 0.24 0.04 -0.55 8.53 8.26 1c9aA12 ASN 2 HA -0.26 0.10 0.88 -0.75 4.76 4.73 1c9aA12 ASN 2 HB2 0.32 -0.08 0.05 -0.04 2.88 3.13 1c9aA12 ASN 2 HB3 0.11 0.07 0.02 -0.04 2.79 2.95 1c9aA12 ASN 2 HD21 0.14 -0.06 0.08 -0.04 7.03 7.14 1c9aA12 ASN 2 HD22 0.07 0.04 0.07 -0.04 7.74 7.88 1c9aA12 LEU 3 H -0.14 0.25 0.14 -0.55 8.37 8.07 1c9aA12 LEU 3 HA 0.09 0.24 0.80 -0.75 4.35 4.73 1c9aA12 LEU 3 HB2 0.02 0.07 0.02 -0.04 1.64 1.70 1c9aA12 LEU 3 HB3 -0.03 0.05 0.07 -0.04 1.64 1.69 1c9aA12 LEU 3 HG 0.09 -0.02 -0.38 -0.04 1.64 1.29 1c9aA12 LEU 3 HD13 0.07 -0.00 0.07 -0.04 0.93 1.02 1c9aA12 LEU 3 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 1c9aA12 TRP 4 H 0.17 0.10 0.09 -0.55 7.97 7.79 1c9aA12 TRP 4 HA 0.04 0.08 0.54 -0.75 4.62 4.52 1c9aA12 TRP 4 HB2 0.03 0.06 0.15 -0.04 3.23 3.43 1c9aA12 TRP 4 HB3 0.02 0.04 0.14 -0.04 3.23 3.39 1c9aA12 TRP 4 HD1 0.02 -0.15 -0.28 -0.04 7.22 6.77 1c9aA12 TRP 4 HE1 0.00 0.04 -0.07 -0.04 10.20 10.14 1c9aA12 TRP 4 HE3 0.02 0.00 0.02 -0.04 7.59 7.58 1c9aA12 TRP 4 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 1c9aA12 TRP 4 HZ3 0.01 0.02 -0.00 -0.04 7.13 7.11 1c9aA12 TRP 4 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1c9aA12 ALA 5 H 0.47 0.12 -1.00 -0.55 8.40 7.45 1c9aA12 ALA 5 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1c9aA12 ALA 5 HB3 0.18 0.05 -0.01 -0.04 1.41 1.59 1c9aA12 THR 6 H 0.19 0.04 -0.69 -0.55 8.28 7.28 1c9aA12 THR 6 HA 0.14 0.21 0.83 -0.75 4.39 4.81 1c9aA12 THR 6 HB 0.11 0.14 0.09 -0.04 4.32 4.62 1c9aA12 THR 6 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 1c9aA12 GLY 7 H 0.14 0.06 0.05 -0.55 8.43 8.12 1c9aA12 GLY 7 HA2 0.04 0.09 0.33 -0.51 4.01 3.96 1c9aA12 GLY 7 HA3 0.09 0.06 0.33 -0.51 4.01 3.98 1c9aA12 HIS 8 H 0.15 0.04 -0.96 -0.55 8.41 7.10 1c9aA12 HIS 8 HA 0.01 0.07 0.37 -0.75 4.63 4.32 1c9aA12 HIS 8 HB2 -0.04 0.01 0.01 -0.04 3.26 3.19 1c9aA12 HIS 8 HB3 -0.08 0.03 -0.04 -0.04 3.20 3.07 1c9aA12 HIS 8 HD2 0.18 -0.01 -0.32 -0.04 6.97 6.77 1c9aA12 HIS 8 HE1 -0.27 0.01 0.06 -0.04 7.75 7.51 1c9aA12 PHE 9 H -1.14 0.26 -0.07 -0.55 8.34 6.83 1c9aA12 PHE 9 HA -0.26 0.10 0.55 -0.75 4.62 4.26 1c9aA12 PHE 9 HB2 -1.47 -0.02 0.13 -0.04 3.15 1.75 1c9aA12 PHE 9 HB3 -0.33 0.01 -0.04 -0.04 3.06 2.66 1c9aA12 PHE 9 HD2 0.00 0.01 -0.05 -0.04 7.28 7.21 1c9aA12 PHE 9 HE2 0.05 -0.01 0.00 -0.04 7.38 7.38 1c9aA12 PHE 9 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 1c9aA12 MET 10 H -0.10 0.24 -0.55 -0.55 8.47 7.52 1c9aA12 MET 10 HA -0.07 0.19 0.63 -0.75 4.52 4.53 1c9aA12 MET 10 HB2 -0.02 0.10 -0.19 -0.04 2.15 2.00 1c9aA12 MET 10 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.94 1c9aA12 MET 10 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.59 1c9aA12 MET 10 HG3 -0.01 0.00 -0.12 -0.04 2.56 2.39 1c9aA12 MET 10 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03