============================================================================= 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 4.445 -4.036 0.436 -99.200 -91.000 TRP6 4 1.020 5.357 -6.217 0.063 -99.200 -91.000 HIS 8 0.900 -4.352 -2.384 2.098 -99.200 -91.000 PHE 9 1.000 -8.660 -0.726 3.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA8 GLY 1 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.66 1c9aA8 GLY 1 HA3 0.01 -0.04 0.17 -0.51 4.01 3.64 1c9aA8 ASN 2 H 0.05 0.19 0.05 -0.55 8.53 8.28 1c9aA8 ASN 2 HA 0.04 0.10 0.85 -0.75 4.76 5.00 1c9aA8 ASN 2 HB2 0.14 0.04 0.16 -0.04 2.88 3.18 1c9aA8 ASN 2 HB3 0.31 -0.06 0.05 -0.04 2.79 3.05 1c9aA8 ASN 2 HD21 0.06 0.03 0.06 -0.04 7.03 7.14 1c9aA8 ASN 2 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 1c9aA8 LEU 3 H -0.00 0.21 0.18 -0.55 8.37 8.21 1c9aA8 LEU 3 HA 0.10 0.24 0.73 -0.75 4.35 4.66 1c9aA8 LEU 3 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 1c9aA8 LEU 3 HB3 0.04 0.05 0.07 -0.04 1.64 1.76 1c9aA8 LEU 3 HG -0.05 0.03 -0.01 -0.04 1.64 1.57 1c9aA8 LEU 3 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1c9aA8 LEU 3 HD23 0.02 0.05 -0.34 -0.04 0.89 0.58 1c9aA8 TRP 4 H 0.29 0.11 0.14 -0.55 7.97 7.96 1c9aA8 TRP 4 HA 0.04 0.14 0.63 -0.75 4.62 4.68 1c9aA8 TRP 4 HB2 0.03 0.07 0.14 -0.04 3.23 3.43 1c9aA8 TRP 4 HB3 0.02 0.03 0.12 -0.04 3.23 3.36 1c9aA8 TRP 4 HD1 0.02 -0.21 -0.14 -0.04 7.22 6.84 1c9aA8 TRP 4 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.14 1c9aA8 TRP 4 HE3 0.01 0.01 0.02 -0.04 7.59 7.58 1c9aA8 TRP 4 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 1c9aA8 TRP 4 HZ3 0.00 0.02 0.00 -0.04 7.13 7.11 1c9aA8 TRP 4 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 1c9aA8 ALA 5 H 0.50 0.07 -0.75 -0.55 8.40 7.67 1c9aA8 ALA 5 HA -0.04 0.17 0.52 -0.75 4.34 4.24 1c9aA8 ALA 5 HB3 0.21 0.05 -0.00 -0.04 1.41 1.63 1c9aA8 THR 6 H 0.20 0.05 -0.71 -0.55 8.28 7.28 1c9aA8 THR 6 HA 0.15 0.21 0.84 -0.75 4.39 4.83 1c9aA8 THR 6 HB 0.12 0.16 0.07 -0.04 4.32 4.63 1c9aA8 THR 6 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1c9aA8 GLY 7 H 0.14 0.13 0.05 -0.55 8.43 8.20 1c9aA8 GLY 7 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 1c9aA8 GLY 7 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 1c9aA8 HIS 8 H 0.18 -0.01 -0.93 -0.55 8.41 7.10 1c9aA8 HIS 8 HA 0.03 0.09 0.40 -0.75 4.63 4.39 1c9aA8 HIS 8 HB2 -0.02 0.02 -0.00 -0.04 3.26 3.21 1c9aA8 HIS 8 HB3 -0.06 0.03 -0.04 -0.04 3.20 3.08 1c9aA8 HIS 8 HD2 0.18 -0.00 -0.28 -0.04 6.97 6.82 1c9aA8 HIS 8 HE1 -0.26 0.03 0.06 -0.04 7.75 7.54 1c9aA8 PHE 9 H -1.15 0.17 -0.10 -0.55 8.34 6.71 1c9aA8 PHE 9 HA -0.29 0.11 0.56 -0.75 4.62 4.24 1c9aA8 PHE 9 HB2 -1.50 -0.03 0.11 -0.04 3.15 1.70 1c9aA8 PHE 9 HB3 -0.32 0.02 -0.04 -0.04 3.06 2.68 1c9aA8 PHE 9 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1c9aA8 PHE 9 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.38 1c9aA8 PHE 9 HZ 0.04 -0.02 0.00 -0.04 7.32 7.31 1c9aA8 MET 10 H -0.10 0.29 -0.45 -0.55 8.47 7.67 1c9aA8 MET 10 HA -0.06 0.19 0.64 -0.75 4.52 4.54 1c9aA8 MET 10 HB2 -0.01 0.22 -0.12 -0.04 2.15 2.19 1c9aA8 MET 10 HB3 -0.00 -0.04 -0.03 -0.04 2.03 1.91 1c9aA8 MET 10 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 1c9aA8 MET 10 HG3 -0.01 0.03 -0.11 -0.04 2.56 2.43 1c9aA8 MET 10 HE3 0.02 0.00 -0.04 -0.04 2.10 2.05