============================================================================= 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 4.123 -3.946 0.495 -99.200 -91.000 TRP6 4 1.020 4.446 -6.299 0.193 -99.200 -91.000 HIS 8 0.900 -4.012 -2.545 2.031 -99.200 -91.000 PHE 9 1.000 -8.405 -0.837 3.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA14 GLY 1 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 1c9aA14 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.66 1c9aA14 ASN 2 H 0.05 0.18 0.04 -0.55 8.53 8.26 1c9aA14 ASN 2 HA 0.14 0.10 0.85 -0.75 4.76 5.09 1c9aA14 ASN 2 HB2 0.10 0.04 0.17 -0.04 2.88 3.14 1c9aA14 ASN 2 HB3 0.17 -0.09 0.06 -0.04 2.79 2.89 1c9aA14 ASN 2 HD21 0.06 -0.00 0.01 -0.04 7.03 7.05 1c9aA14 ASN 2 HD22 0.05 0.05 -0.01 -0.04 7.74 7.78 1c9aA14 LEU 3 H 0.13 0.23 0.18 -0.55 8.37 8.37 1c9aA14 LEU 3 HA 0.10 0.24 0.81 -0.75 4.35 4.75 1c9aA14 LEU 3 HB2 0.09 0.02 0.00 -0.04 1.64 1.72 1c9aA14 LEU 3 HB3 0.07 0.06 0.07 -0.04 1.64 1.79 1c9aA14 LEU 3 HG 0.03 0.07 -0.06 -0.04 1.64 1.64 1c9aA14 LEU 3 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1c9aA14 LEU 3 HD23 0.04 0.04 -0.55 -0.04 0.89 0.39 1c9aA14 TRP 4 H 0.45 0.03 0.19 -0.55 7.97 8.08 1c9aA14 TRP 4 HA 0.04 0.22 0.87 -0.75 4.62 5.00 1c9aA14 TRP 4 HB2 0.03 0.08 0.11 -0.04 3.23 3.41 1c9aA14 TRP 4 HB3 0.02 0.00 0.07 -0.04 3.23 3.28 1c9aA14 TRP 4 HD1 0.02 -0.29 0.02 -0.04 7.22 6.94 1c9aA14 TRP 4 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.14 1c9aA14 TRP 4 HE3 0.01 0.01 0.00 -0.04 7.59 7.57 1c9aA14 TRP 4 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 1c9aA14 TRP 4 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 1c9aA14 TRP 4 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1c9aA14 ALA 5 H 0.49 -0.02 -0.11 -0.55 8.40 8.21 1c9aA14 ALA 5 HA -0.21 0.18 0.49 -0.75 4.34 4.05 1c9aA14 ALA 5 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 1c9aA14 THR 6 H 0.14 -0.09 -0.86 -0.55 8.28 6.92 1c9aA14 THR 6 HA 0.07 0.23 0.82 -0.75 4.39 4.76 1c9aA14 THR 6 HB 0.09 0.01 -0.11 -0.04 4.32 4.27 1c9aA14 THR 6 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 1c9aA14 GLY 7 H 0.09 0.10 -0.08 -0.55 8.43 7.99 1c9aA14 GLY 7 HA2 0.01 0.09 0.33 -0.51 4.01 3.94 1c9aA14 GLY 7 HA3 0.05 0.09 0.34 -0.51 4.01 3.98 1c9aA14 HIS 8 H 0.09 0.00 -0.96 -0.55 8.41 7.00 1c9aA14 HIS 8 HA -0.03 0.09 0.39 -0.75 4.63 4.32 1c9aA14 HIS 8 HB2 -0.10 0.01 0.00 -0.04 3.26 3.13 1c9aA14 HIS 8 HB3 -0.18 0.07 -0.02 -0.04 3.20 3.02 1c9aA14 HIS 8 HD2 0.16 -0.00 -0.31 -0.04 6.97 6.76 1c9aA14 HIS 8 HE1 -0.34 0.03 0.05 -0.04 7.75 7.45 1c9aA14 PHE 9 H -1.19 0.20 -0.12 -0.55 8.34 6.69 1c9aA14 PHE 9 HA -0.29 0.08 0.48 -0.75 4.62 4.14 1c9aA14 PHE 9 HB2 -1.29 -0.02 0.12 -0.04 3.15 1.92 1c9aA14 PHE 9 HB3 -0.33 0.02 -0.05 -0.04 3.06 2.66 1c9aA14 PHE 9 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.17 1c9aA14 PHE 9 HE2 0.04 -0.01 -0.00 -0.04 7.38 7.37 1c9aA14 PHE 9 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 1c9aA14 MET 10 H -0.11 0.21 -0.66 -0.55 8.47 7.36 1c9aA14 MET 10 HA -0.08 0.19 0.63 -0.75 4.52 4.51 1c9aA14 MET 10 HB2 -0.03 0.08 -0.14 -0.04 2.15 2.01 1c9aA14 MET 10 HB3 -0.02 -0.02 -0.00 -0.04 2.03 1.95 1c9aA14 MET 10 HG2 -0.02 -0.01 -0.00 -0.04 2.63 2.56 1c9aA14 MET 10 HG3 -0.03 0.03 -0.06 -0.04 2.56 2.46 1c9aA14 MET 10 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04