============================================================================= 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 37.345 -35.303 51.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv5H1 ALA 2 HA -0.00 -0.04 0.21 -0.75 4.34 3.75 2wv5H1 ALA 2 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 2wv5H1 PRO 3 HA -0.01 0.01 0.42 -0.51 4.44 4.36 2wv5H1 PRO 3 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.20 2wv5H1 PRO 3 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2wv5H1 PRO 3 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 2wv5H1 PRO 3 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 2wv5H1 PRO 3 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 2wv5H1 PRO 3 HD3 -0.00 0.11 0.14 -0.04 3.65 3.86 2wv5H1 ALA 4 H -0.01 0.14 0.18 -0.55 8.40 8.17 2wv5H1 ALA 4 HA -0.01 0.14 0.87 -0.75 4.34 4.59 2wv5H1 ALA 4 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2wv5H1 LYS 5 H -0.01 0.10 0.13 -0.55 8.42 8.09 2wv5H1 LYS 5 HA -0.01 0.02 0.40 -0.75 4.32 3.98 2wv5H1 LYS 5 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.92 2wv5H1 LYS 5 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2wv5H1 LYS 5 HG2 -0.01 0.03 0.06 -0.04 1.46 1.51 2wv5H1 LYS 5 HG3 -0.01 0.01 0.14 -0.04 1.46 1.56 2wv5H1 LYS 5 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 2wv5H1 LYS 5 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2wv5H1 LYS 5 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2wv5H1 LYS 5 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2wv5H1 GLU 6 H -0.01 0.08 0.13 -0.55 8.60 8.26 2wv5H1 GLU 6 HA -0.02 0.38 1.18 -0.75 4.29 5.08 2wv5H1 GLU 6 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 2wv5H1 GLU 6 HB3 -0.02 -0.02 0.20 -0.04 1.99 2.11 2wv5H1 GLU 6 HG2 -0.02 0.10 -0.13 -0.04 2.34 2.24 2wv5H1 GLU 6 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 2wv5H1 LEU 7 H -0.02 0.13 -0.36 -0.55 8.37 7.57 2wv5H1 LEU 7 HA -0.01 0.10 0.60 -0.75 4.35 4.29 2wv5H1 LEU 7 HB2 -0.00 0.00 0.02 -0.04 1.64 1.62 2wv5H1 LEU 7 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2wv5H1 LEU 7 HG -0.01 0.02 -0.44 -0.04 1.64 1.17 2wv5H1 LEU 7 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 2wv5H1 LEU 7 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 2wv5H1 LEU 8 H -0.01 0.14 0.07 -0.55 8.37 8.02 2wv5H1 LEU 8 HA -0.12 0.22 0.92 -0.75 4.35 4.60 2wv5H1 LEU 8 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.55 2wv5H1 LEU 8 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.68 2wv5H1 LEU 8 HG -0.60 -0.03 -0.23 -0.04 1.64 0.73 2wv5H1 LEU 8 HD13 -0.33 0.02 -0.04 -0.04 0.93 0.54 2wv5H1 LEU 8 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2wv5H1 ASN 9 H -0.16 0.24 0.11 -0.55 8.53 8.17 2wv5H1 ASN 9 HA -0.03 0.14 0.84 -0.75 4.76 4.97 2wv5H1 ASN 9 HB2 -0.07 0.06 0.07 -0.04 2.88 2.90 2wv5H1 ASN 9 HB3 -0.03 -0.02 -0.08 -0.04 2.79 2.62 2wv5H1 ASN 9 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 2wv5H1 ASN 9 HD22 -0.02 0.05 -0.05 -0.04 7.74 7.68 2wv5H1 PHE 10 H 0.19 0.12 0.06 -0.55 8.34 8.16 2wv5H1 PHE 10 HA 0.00 0.27 0.73 -0.75 4.62 4.86 2wv5H1 PHE 10 HB2 0.00 -0.00 0.07 -0.04 3.15 3.18 2wv5H1 PHE 10 HB3 0.00 0.02 0.05 -0.04 3.06 3.09 2wv5H1 PHE 10 HD2 0.00 -0.00 -0.04 -0.04 7.28 7.20 2wv5H1 PHE 10 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2wv5H1 PHE 10 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21