============================================================================= 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 4.163 -4.127 0.384 -99.200 -91.000 TRP6 4 1.020 4.904 -6.305 -0.263 -99.200 -91.000 HIS 8 0.900 -3.965 -2.595 2.116 -99.200 -91.000 PHE 9 1.000 -8.498 -0.348 3.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA15 GLY 1 HA2 -0.02 -0.03 0.15 -0.51 4.01 3.59 1c9aA15 GLY 1 HA3 -0.06 -0.01 0.19 -0.51 4.01 3.62 1c9aA15 ASN 2 H 0.01 0.18 0.05 -0.55 8.53 8.23 1c9aA15 ASN 2 HA -0.19 0.12 0.87 -0.75 4.76 4.81 1c9aA15 ASN 2 HB2 0.14 0.02 0.20 -0.04 2.88 3.20 1c9aA15 ASN 2 HB3 0.40 -0.06 0.03 -0.04 2.79 3.12 1c9aA15 ASN 2 HD21 0.17 -0.02 0.00 -0.04 7.03 7.14 1c9aA15 ASN 2 HD22 0.11 0.04 -0.03 -0.04 7.74 7.82 1c9aA15 LEU 3 H -0.14 0.24 0.15 -0.55 8.37 8.07 1c9aA15 LEU 3 HA 0.08 0.23 0.76 -0.75 4.35 4.66 1c9aA15 LEU 3 HB2 0.01 0.07 0.03 -0.04 1.64 1.70 1c9aA15 LEU 3 HB3 -0.05 0.05 0.10 -0.04 1.64 1.70 1c9aA15 LEU 3 HG 0.08 -0.02 -0.34 -0.04 1.64 1.32 1c9aA15 LEU 3 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 1c9aA15 LEU 3 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1c9aA15 TRP 4 H 0.15 0.11 0.08 -0.55 7.97 7.76 1c9aA15 TRP 4 HA 0.04 0.08 0.53 -0.75 4.62 4.51 1c9aA15 TRP 4 HB2 0.04 0.05 0.15 -0.04 3.23 3.43 1c9aA15 TRP 4 HB3 0.02 0.04 0.13 -0.04 3.23 3.38 1c9aA15 TRP 4 HD1 0.03 -0.11 -0.33 -0.04 7.22 6.77 1c9aA15 TRP 4 HE1 0.01 0.05 -0.07 -0.04 10.20 10.14 1c9aA15 TRP 4 HE3 0.02 -0.00 0.02 -0.04 7.59 7.58 1c9aA15 TRP 4 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 1c9aA15 TRP 4 HZ3 0.01 0.02 0.00 -0.04 7.13 7.11 1c9aA15 TRP 4 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1c9aA15 ALA 5 H 0.46 0.13 -1.07 -0.55 8.40 7.37 1c9aA15 ALA 5 HA 0.09 0.12 0.40 -0.75 4.34 4.19 1c9aA15 ALA 5 HB3 0.19 0.06 -0.01 -0.04 1.41 1.61 1c9aA15 THR 6 H 0.18 0.01 -0.76 -0.55 8.28 7.17 1c9aA15 THR 6 HA -0.04 0.22 0.87 -0.75 4.39 4.69 1c9aA15 THR 6 HB 0.09 0.12 0.06 -0.04 4.32 4.54 1c9aA15 THR 6 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1c9aA15 GLY 7 H 0.10 0.11 0.08 -0.55 8.43 8.18 1c9aA15 GLY 7 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 1c9aA15 GLY 7 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 1c9aA15 HIS 8 H 0.09 0.02 -0.95 -0.55 8.41 7.03 1c9aA15 HIS 8 HA -0.00 0.08 0.39 -0.75 4.63 4.34 1c9aA15 HIS 8 HB2 -0.06 0.01 0.01 -0.04 3.26 3.17 1c9aA15 HIS 8 HB3 -0.10 0.07 -0.00 -0.04 3.20 3.13 1c9aA15 HIS 8 HD2 0.21 -0.00 -0.47 -0.04 6.97 6.66 1c9aA15 HIS 8 HE1 -0.26 0.04 0.07 -0.04 7.75 7.55 1c9aA15 PHE 9 H -1.22 0.23 -0.09 -0.55 8.34 6.72 1c9aA15 PHE 9 HA -0.13 0.05 0.42 -0.75 4.62 4.21 1c9aA15 PHE 9 HB2 -1.10 -0.01 0.15 -0.04 3.15 2.15 1c9aA15 PHE 9 HB3 -0.29 0.02 -0.06 -0.04 3.06 2.69 1c9aA15 PHE 9 HD2 0.06 -0.00 -0.02 -0.04 7.28 7.28 1c9aA15 PHE 9 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 1c9aA15 PHE 9 HZ 0.03 -0.02 0.01 -0.04 7.32 7.31 1c9aA15 MET 10 H -0.08 0.21 -0.78 -0.55 8.47 7.26 1c9aA15 MET 10 HA -0.07 0.18 0.61 -0.75 4.52 4.48 1c9aA15 MET 10 HB2 -0.02 -0.02 -0.07 -0.04 2.15 2.00 1c9aA15 MET 10 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.97 1c9aA15 MET 10 HG2 -0.02 0.06 -0.21 -0.04 2.63 2.42 1c9aA15 MET 10 HG3 -0.00 -0.05 -0.17 -0.04 2.56 2.30 1c9aA15 MET 10 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03