============================================================================= 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 4 1.000 -4.424 3.219 3.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kuwA12 SER 1 HA 0.01 -0.05 0.14 -0.75 4.49 3.83 1kuwA12 SER 1 HB2 -0.02 0.08 0.01 -0.04 3.95 3.99 1kuwA12 SER 1 HB3 0.00 -0.16 0.12 -0.04 3.93 3.85 1kuwA12 ASN 2 H 0.01 -0.03 0.03 -0.55 8.53 8.00 1kuwA12 ASN 2 HA 0.03 0.27 0.74 -0.75 4.76 5.04 1kuwA12 ASN 2 HB2 0.11 -0.11 0.13 -0.04 2.88 2.97 1kuwA12 ASN 2 HB3 0.35 -0.13 0.17 -0.04 2.79 3.14 1kuwA12 ASN 2 HD21 0.06 -0.04 -0.00 -0.04 7.03 7.00 1kuwA12 ASN 2 HD22 0.06 0.07 -0.06 -0.04 7.74 7.77 1kuwA12 ASN 3 H -0.43 0.00 0.01 -0.55 8.53 7.57 1kuwA12 ASN 3 HA -0.27 0.03 0.32 -0.75 4.76 4.09 1kuwA12 ASN 3 HB2 -0.40 0.10 -0.65 -0.04 2.88 1.89 1kuwA12 ASN 3 HB3 -0.59 -0.02 0.17 -0.04 2.79 2.31 1kuwA12 ASN 3 HD21 -0.14 0.52 0.26 -0.04 7.03 7.64 1kuwA12 ASN 3 HD22 -0.10 -0.07 0.03 -0.04 7.74 7.56 1kuwA12 PHE 4 H -0.07 -0.09 0.03 -0.55 8.34 7.66 1kuwA12 PHE 4 HA 0.00 0.29 0.76 -0.75 4.62 4.92 1kuwA12 PHE 4 HB2 0.00 -0.34 0.24 -0.04 3.15 3.01 1kuwA12 PHE 4 HB3 0.00 0.14 0.13 -0.04 3.06 3.29 1kuwA12 PHE 4 HD2 0.00 -0.05 0.05 -0.04 7.28 7.23 1kuwA12 PHE 4 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 1kuwA12 PHE 4 HZ 0.00 0.05 -0.03 -0.04 7.32 7.30 1kuwA12 GLY 5 H 0.24 -0.00 0.25 -0.55 8.43 8.37 1kuwA12 GLY 5 HA2 0.06 0.27 0.79 -0.51 4.01 4.61 1kuwA12 GLY 5 HA3 0.07 0.13 0.31 -0.51 4.01 4.01 1kuwA12 ALA 6 H 0.14 -0.14 0.23 -0.55 8.40 8.08 1kuwA12 ALA 6 HA 0.04 0.29 0.76 -0.75 4.34 4.67 1kuwA12 ALA 6 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1kuwA12 ILE 7 H 0.07 -0.09 0.03 -0.55 8.25 7.71 1kuwA12 ILE 7 HA 0.02 0.18 0.56 -0.75 4.18 4.18 1kuwA12 ILE 7 HB 0.01 0.07 0.05 -0.04 1.89 1.97 1kuwA12 ILE 7 HG12 -0.06 0.11 -0.25 -0.04 1.49 1.26 1kuwA12 ILE 7 HG13 -0.02 0.02 -0.40 -0.04 1.21 0.77 1kuwA12 ILE 7 HG23 0.04 -0.07 -0.01 -0.04 0.93 0.85 1kuwA12 ILE 7 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.79 1kuwA12 LEU 8 H 0.02 -0.03 -0.58 -0.55 8.37 7.23 1kuwA12 LEU 8 HA 0.00 0.17 0.38 -0.75 4.35 4.15 1kuwA12 LEU 8 HB2 0.02 0.08 -0.11 -0.04 1.64 1.58 1kuwA12 LEU 8 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 1kuwA12 LEU 8 HG 0.00 0.11 -0.05 -0.04 1.64 1.66 1kuwA12 LEU 8 HD13 -0.02 -0.01 -0.35 -0.04 0.93 0.51 1kuwA12 LEU 8 HD23 0.02 0.08 -0.35 -0.04 0.89 0.60 1kuwA12 SER 9 H 0.01 0.06 -0.76 -0.55 8.46 7.23 1kuwA12 SER 9 HA 0.01 0.15 0.60 -0.75 4.49 4.50 1kuwA12 SER 9 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 1kuwA12 SER 9 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1kuwA12 SER 10 H 0.01 0.06 -0.10 -0.55 8.46 7.87 1kuwA12 SER 10 HA 0.00 0.21 0.42 -0.75 4.49 4.37 1kuwA12 SER 10 HB2 0.01 0.12 -0.19 -0.04 3.95 3.84 1kuwA12 SER 10 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.77