============================================================================= 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 13.223 -9.268 19.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv5E1 ALA 2 HA -0.00 -0.04 0.21 -0.75 4.34 3.75 2wv5E1 ALA 2 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 2wv5E1 PRO 3 HA -0.01 0.01 0.44 -0.51 4.44 4.37 2wv5E1 PRO 3 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 2wv5E1 PRO 3 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2wv5E1 PRO 3 HG2 -0.00 0.00 0.04 -0.04 2.03 2.02 2wv5E1 PRO 3 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 2wv5E1 PRO 3 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 2wv5E1 PRO 3 HD3 -0.00 0.11 0.15 -0.04 3.65 3.87 2wv5E1 ALA 4 H -0.01 0.13 0.19 -0.55 8.40 8.17 2wv5E1 ALA 4 HA -0.01 0.15 0.87 -0.75 4.34 4.60 2wv5E1 ALA 4 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2wv5E1 LYS 5 H -0.01 0.12 0.14 -0.55 8.42 8.11 2wv5E1 LYS 5 HA -0.01 0.03 0.42 -0.75 4.32 4.01 2wv5E1 LYS 5 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 2wv5E1 LYS 5 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.80 2wv5E1 LYS 5 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 2wv5E1 LYS 5 HG3 -0.01 0.01 0.14 -0.04 1.46 1.56 2wv5E1 LYS 5 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2wv5E1 LYS 5 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2wv5E1 LYS 5 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2wv5E1 LYS 5 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2wv5E1 GLU 6 H -0.01 0.10 0.15 -0.55 8.60 8.29 2wv5E1 GLU 6 HA -0.02 0.32 0.94 -0.75 4.29 4.78 2wv5E1 GLU 6 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.16 2wv5E1 GLU 6 HB3 -0.01 -0.02 0.20 -0.04 1.99 2.12 2wv5E1 GLU 6 HG2 -0.02 0.08 -0.14 -0.04 2.34 2.23 2wv5E1 GLU 6 HG3 -0.01 0.06 0.05 -0.04 2.34 2.39 2wv5E1 LEU 7 H -0.02 0.10 -0.48 -0.55 8.37 7.43 2wv5E1 LEU 7 HA -0.01 0.09 0.57 -0.75 4.35 4.25 2wv5E1 LEU 7 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.60 2wv5E1 LEU 7 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 2wv5E1 LEU 7 HG 0.01 0.02 -0.32 -0.04 1.64 1.30 2wv5E1 LEU 7 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2wv5E1 LEU 7 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2wv5E1 LEU 8 H -0.01 0.13 0.07 -0.55 8.37 8.02 2wv5E1 LEU 8 HA -0.12 0.22 0.94 -0.75 4.35 4.64 2wv5E1 LEU 8 HB2 -0.06 0.04 -0.00 -0.04 1.64 1.57 2wv5E1 LEU 8 HB3 -0.01 -0.05 0.17 -0.04 1.64 1.71 2wv5E1 LEU 8 HG -0.56 -0.04 -0.20 -0.04 1.64 0.79 2wv5E1 LEU 8 HD13 -0.37 0.02 -0.06 -0.04 0.93 0.48 2wv5E1 LEU 8 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2wv5E1 ASN 9 H -0.15 0.26 0.08 -0.55 8.53 8.18 2wv5E1 ASN 9 HA 0.01 0.11 0.75 -0.75 4.76 4.87 2wv5E1 ASN 9 HB2 -0.06 0.07 0.07 -0.04 2.88 2.92 2wv5E1 ASN 9 HB3 -0.02 -0.01 -0.09 -0.04 2.79 2.63 2wv5E1 ASN 9 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2wv5E1 ASN 9 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.70 2wv5E1 PHE 10 H 0.22 0.12 0.06 -0.55 8.34 8.19 2wv5E1 PHE 10 HA 0.00 0.25 0.68 -0.75 4.62 4.80 2wv5E1 PHE 10 HB2 0.00 -0.00 0.07 -0.04 3.15 3.18 2wv5E1 PHE 10 HB3 0.00 0.02 0.05 -0.04 3.06 3.09 2wv5E1 PHE 10 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.19 2wv5E1 PHE 10 HE2 0.00 0.02 -0.04 -0.04 7.38 7.31 2wv5E1 PHE 10 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21