============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gswP1 ASN 1 HA 0.00 -0.11 0.21 -0.75 4.76 4.10 3gswP1 ASN 1 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 3gswP1 ASN 1 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 3gswP1 ASN 1 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.97 3gswP1 ASN 1 HD22 0.00 -0.03 0.00 -0.04 7.74 7.67 3gswP1 LEU 2 H 0.00 0.03 0.05 -0.55 8.37 7.90 3gswP1 LEU 2 HA 0.00 0.01 0.33 -0.75 4.35 3.93 3gswP1 LEU 2 HB2 0.00 -0.01 0.00 -0.04 1.64 1.60 3gswP1 LEU 2 HB3 0.00 0.06 -0.01 -0.04 1.64 1.66 3gswP1 LEU 2 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 3gswP1 LEU 2 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 3gswP1 LEU 2 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 3gswP1 VAL 3 H 0.00 0.03 0.12 -0.55 8.24 7.84 3gswP1 VAL 3 HA 0.00 0.12 0.47 -0.75 4.13 3.97 3gswP1 VAL 3 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3gswP1 VAL 3 HG13 0.00 -0.04 -0.21 -0.04 0.97 0.68 3gswP1 VAL 3 HG23 0.00 -0.03 0.07 -0.04 0.95 0.95 3gswP1 PRO 4 HA 0.00 0.08 0.40 -0.51 4.44 4.40 3gswP1 PRO 4 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 3gswP1 PRO 4 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 3gswP1 PRO 4 HG2 0.00 0.01 0.09 -0.04 2.03 2.08 3gswP1 PRO 4 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3gswP1 PRO 4 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 3gswP1 PRO 4 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 3gswP1 MET 5 H 0.00 0.19 -0.21 -0.55 8.47 7.90 3gswP1 MET 5 HA 0.00 0.13 0.60 -0.75 4.52 4.50 3gswP1 MET 5 HB2 0.00 0.07 -0.14 -0.04 2.15 2.04 3gswP1 MET 5 HB3 0.00 -0.06 -0.05 -0.04 2.03 1.87 3gswP1 MET 5 HG2 0.00 -0.05 -0.10 -0.04 2.63 2.44 3gswP1 MET 5 HG3 0.00 0.00 -0.45 -0.04 2.56 2.07 3gswP1 MET 5 HE3 0.00 0.01 0.04 -0.04 2.10 2.12 3gswP1 VAL 6 H 0.00 0.17 0.08 -0.55 8.24 7.95 3gswP1 VAL 6 HA 0.00 0.17 0.95 -0.75 4.13 4.50 3gswP1 VAL 6 HB 0.00 0.09 -0.05 -0.04 2.12 2.12 3gswP1 VAL 6 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 3gswP1 VAL 6 HG23 0.00 -0.00 0.01 -0.04 0.95 0.91 3gswP1 ALA 7 H 0.00 0.14 0.11 -0.55 8.40 8.10 3gswP1 ALA 7 HA 0.00 0.08 0.61 -0.75 4.34 4.28 3gswP1 ALA 7 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 3gswP1 ALA 8 H 0.00 0.14 0.16 -0.55 8.40 8.15 3gswP1 ALA 8 HA 0.00 0.10 0.66 -0.75 4.34 4.34 3gswP1 ALA 8 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3gswP1 VAL 9 H 0.00 0.14 0.06 -0.55 8.24 7.89 3gswP1 VAL 9 HA 0.00 0.14 0.20 -0.75 4.13 3.72 3gswP1 VAL 9 HB 0.00 0.03 0.06 -0.04 2.12 2.17 3gswP1 VAL 9 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 3gswP1 VAL 9 HG23 0.00 0.00 0.05 -0.04 0.95 0.96