============================================================================= 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 4.140 -3.972 0.424 -99.200 -91.000 TRP6 4 1.020 4.588 -6.294 0.038 -99.200 -91.000 HIS 8 0.900 -3.975 -2.582 2.096 -99.200 -91.000 PHE 9 1.000 -8.527 -0.701 3.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA13 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.61 1c9aA13 GLY 1 HA3 0.02 -0.04 0.17 -0.51 4.01 3.65 1c9aA13 ASN 2 H 0.05 0.13 0.06 -0.55 8.53 8.22 1c9aA13 ASN 2 HA 0.09 -0.00 0.51 -0.75 4.76 4.60 1c9aA13 ASN 2 HB2 0.13 0.05 0.18 -0.04 2.88 3.20 1c9aA13 ASN 2 HB3 0.24 -0.06 0.09 -0.04 2.79 3.01 1c9aA13 ASN 2 HD21 0.10 0.02 0.05 -0.04 7.03 7.15 1c9aA13 ASN 2 HD22 0.07 0.03 0.04 -0.04 7.74 7.84 1c9aA13 LEU 3 H 0.11 0.18 0.34 -0.55 8.37 8.45 1c9aA13 LEU 3 HA 0.11 0.24 0.83 -0.75 4.35 4.77 1c9aA13 LEU 3 HB2 0.07 0.02 0.09 -0.04 1.64 1.78 1c9aA13 LEU 3 HB3 0.05 0.19 0.02 -0.04 1.64 1.87 1c9aA13 LEU 3 HG 0.15 -0.03 -0.35 -0.04 1.64 1.37 1c9aA13 LEU 3 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 1c9aA13 LEU 3 HD23 0.02 0.01 0.16 -0.04 0.89 1.03 1c9aA13 TRP 4 H 0.41 0.06 0.19 -0.55 7.97 8.08 1c9aA13 TRP 4 HA 0.04 0.17 0.70 -0.75 4.62 4.78 1c9aA13 TRP 4 HB2 0.03 0.08 0.12 -0.04 3.23 3.42 1c9aA13 TRP 4 HB3 0.02 0.02 0.13 -0.04 3.23 3.36 1c9aA13 TRP 4 HD1 0.04 -0.25 -0.07 -0.04 7.22 6.90 1c9aA13 TRP 4 HE1 0.01 0.02 -0.07 -0.04 10.20 10.13 1c9aA13 TRP 4 HE3 0.01 0.01 0.01 -0.04 7.59 7.58 1c9aA13 TRP 4 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.39 1c9aA13 TRP 4 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 1c9aA13 TRP 4 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.15 1c9aA13 ALA 5 H 0.50 0.04 -0.39 -0.55 8.40 8.00 1c9aA13 ALA 5 HA -0.07 0.16 0.46 -0.75 4.34 4.14 1c9aA13 ALA 5 HB3 0.27 0.04 0.01 -0.04 1.41 1.69 1c9aA13 THR 6 H 0.15 -0.01 -0.90 -0.55 8.28 6.97 1c9aA13 THR 6 HA 0.01 0.22 0.81 -0.75 4.39 4.67 1c9aA13 THR 6 HB 0.09 -0.00 -0.11 -0.04 4.32 4.26 1c9aA13 THR 6 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1c9aA13 GLY 7 H 0.07 0.29 0.08 -0.55 8.43 8.33 1c9aA13 GLY 7 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 1c9aA13 GLY 7 HA3 0.05 0.08 0.34 -0.51 4.01 3.97 1c9aA13 HIS 8 H 0.03 -0.00 -1.05 -0.55 8.41 6.85 1c9aA13 HIS 8 HA -0.08 0.06 0.37 -0.75 4.63 4.23 1c9aA13 HIS 8 HB2 -0.20 -0.00 0.01 -0.04 3.26 3.03 1c9aA13 HIS 8 HB3 -0.20 0.07 -0.02 -0.04 3.20 3.01 1c9aA13 HIS 8 HD2 -0.35 -0.00 -0.48 -0.04 6.97 6.09 1c9aA13 HIS 8 HE1 0.11 0.02 0.05 -0.04 7.75 7.89 1c9aA13 PHE 9 H -1.26 0.27 -0.06 -0.55 8.34 6.73 1c9aA13 PHE 9 HA -0.15 0.07 0.50 -0.75 4.62 4.29 1c9aA13 PHE 9 HB2 -1.32 -0.02 0.13 -0.04 3.15 1.90 1c9aA13 PHE 9 HB3 -0.32 0.01 -0.06 -0.04 3.06 2.65 1c9aA13 PHE 9 HD2 0.02 0.03 0.10 -0.04 7.28 7.39 1c9aA13 PHE 9 HE2 0.04 -0.01 0.02 -0.04 7.38 7.39 1c9aA13 PHE 9 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 1c9aA13 MET 10 H -0.10 0.33 -0.53 -0.55 8.47 7.62 1c9aA13 MET 10 HA -0.01 0.18 0.61 -0.75 4.52 4.55 1c9aA13 MET 10 HB2 -0.03 -0.03 -0.19 -0.04 2.15 1.85 1c9aA13 MET 10 HB3 -0.01 -0.02 -0.01 -0.04 2.03 1.94 1c9aA13 MET 10 HG2 -0.06 0.07 -0.17 -0.04 2.63 2.43 1c9aA13 MET 10 HG3 -0.06 -0.02 -0.21 -0.04 2.56 2.23 1c9aA13 MET 10 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99