============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 9 1.000 -52.230 89.441 51.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgzE1 LYS 1 HA 0.00 -0.09 0.20 -0.75 4.32 3.67 3hgzE1 LYS 1 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 3hgzE1 LYS 1 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 3hgzE1 LYS 1 HG2 0.00 0.05 -0.18 -0.04 1.46 1.28 3hgzE1 LYS 1 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 3hgzE1 LYS 1 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 3hgzE1 LYS 1 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 3hgzE1 LYS 1 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3hgzE1 LYS 1 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 3hgzE1 CYS 2 H 0.00 0.03 0.07 -0.55 8.50 8.05 3hgzE1 CYS 2 HA 0.00 -0.01 0.18 -0.75 4.58 4.00 3hgzE1 CYS 2 HB2 0.00 -0.02 0.10 -0.04 2.97 3.02 3hgzE1 CYS 2 HB3 0.00 -0.04 0.13 -0.04 2.97 3.02 3hgzE1 ASN 3 H 0.00 0.07 0.10 -0.55 8.53 8.16 3hgzE1 ASN 3 HA 0.00 0.08 0.16 -0.75 4.76 4.25 3hgzE1 CYS 7 HA 0.01 -0.14 0.23 -0.75 4.58 3.92 3hgzE1 CYS 7 HB2 0.01 -0.07 0.19 -0.04 2.97 3.05 3hgzE1 CYS 7 HB3 0.01 0.08 0.38 -0.04 2.97 3.40 3hgzE1 ALA 8 H 0.02 0.03 -0.00 -0.55 8.40 7.90 3hgzE1 ALA 8 HA 0.03 0.03 0.11 -0.75 4.34 3.76 3hgzE1 ALA 8 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 3hgzE1 LEU 12 HA -0.06 -0.09 0.27 -0.75 4.35 3.71 3hgzE1 LEU 12 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.66 3hgzE1 LEU 12 HB3 -0.06 0.00 0.01 -0.04 1.64 1.54 3hgzE1 LEU 12 HG -0.04 0.01 0.12 -0.04 1.64 1.68 3hgzE1 LEU 12 HD13 -0.02 0.00 0.06 -0.04 0.93 0.93 3hgzE1 LEU 12 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 3hgzE1 ALA 13 H -0.11 0.07 0.02 -0.55 8.40 7.84 3hgzE1 ALA 13 HA -0.02 0.21 0.83 -0.75 4.34 4.60 3hgzE1 ALA 13 HB3 0.09 -0.02 -0.00 -0.04 1.41 1.44 3hgzE1 ASN 14 H 0.04 0.13 0.06 -0.55 8.53 8.22 3hgzE1 ASN 14 HA -0.12 0.18 0.82 -0.75 4.76 4.89 3hgzE1 ASN 14 HB2 0.02 -0.03 0.14 -0.04 2.88 2.96 3hgzE1 ASN 14 HB3 0.01 0.04 0.05 -0.04 2.79 2.85 3hgzE1 ASN 14 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 3hgzE1 ASN 14 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 3hgzE1 PHE 15 H -0.15 0.16 0.11 -0.55 8.34 7.91 3hgzE1 PHE 15 HA 0.00 0.03 0.22 -0.75 4.62 4.11 3hgzE1 PHE 15 HB2 0.00 0.03 0.05 -0.04 3.15 3.19 3hgzE1 PHE 15 HB3 0.00 0.02 0.08 -0.04 3.06 3.12 3hgzE1 PHE 15 HD2 0.00 -0.02 -0.15 -0.04 7.28 7.07 3hgzE1 PHE 15 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 3hgzE1 PHE 15 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 3hgzE1 LEU 16 H 0.11 0.07 0.07 -0.55 8.37 8.07 3hgzE1 LEU 16 HA 0.06 0.18 0.50 -0.75 4.35 4.33 3hgzE1 LEU 16 HB2 0.03 0.04 0.08 -0.04 1.64 1.74 3hgzE1 LEU 16 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 3hgzE1 LEU 16 HG 0.02 0.02 0.05 -0.04 1.64 1.69 3hgzE1 LEU 16 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 3hgzE1 LEU 16 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87