============================================================================= 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 ============================================================================= 2jqiB1 ASN 3 HA 0.00 -0.07 0.15 -0.75 4.76 4.08 2jqiB1 ASN 3 HB2 0.00 0.02 -0.04 -0.04 2.88 2.82 2jqiB1 ASN 3 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 2jqiB1 ASN 3 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 2jqiB1 ASN 3 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2jqiB1 ILE 4 H 0.00 0.05 0.02 -0.55 8.25 7.77 2jqiB1 ILE 4 HA 0.00 0.15 0.37 -0.75 4.18 3.95 2jqiB1 ILE 4 HB 0.00 -0.00 0.07 -0.04 1.89 1.92 2jqiB1 ILE 4 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 2jqiB1 ILE 4 HG13 0.00 0.04 0.09 -0.04 1.21 1.30 2jqiB1 ILE 4 HG23 0.00 -0.01 0.07 -0.04 0.93 0.95 2jqiB1 ILE 4 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2jqiB1 GLN 6 H 0.00 0.06 0.06 -0.55 8.47 8.04 2jqiB1 GLN 6 HA 0.00 -0.00 0.16 -0.75 4.36 3.76 2jqiB1 GLN 6 HB2 0.00 -0.08 0.14 -0.04 2.15 2.17 2jqiB1 GLN 6 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 2jqiB1 GLN 6 HG2 0.00 -0.06 0.02 -0.04 2.40 2.32 2jqiB1 GLN 6 HG3 0.00 0.06 -0.00 -0.04 2.39 2.40 2jqiB1 GLN 6 HE21 0.00 0.03 -0.01 -0.04 6.97 6.94 2jqiB1 GLN 6 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2jqiB1 PRO 7 HA 0.00 0.07 0.44 -0.51 4.44 4.45 2jqiB1 PRO 7 HB2 0.00 -0.02 0.13 -0.04 2.28 2.35 2jqiB1 PRO 7 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2jqiB1 PRO 7 HG2 0.00 0.00 -0.07 -0.04 2.03 1.92 2jqiB1 PRO 7 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2jqiB1 PRO 7 HD2 0.00 0.07 0.07 -0.04 3.68 3.78 2jqiB1 PRO 7 HD3 0.00 0.21 0.02 -0.04 3.65 3.84 2jqiB1 THR 8 H 0.00 0.22 0.20 -0.55 8.28 8.15 2jqiB1 THR 8 HA 0.00 0.10 0.57 -0.75 4.39 4.31 2jqiB1 THR 8 HB 0.00 -0.04 -0.07 -0.04 4.32 4.16 2jqiB1 THR 8 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 2jqiB1 GLN 9 H 0.00 0.14 0.15 -0.55 8.47 8.22 2jqiB1 GLN 9 HA 0.00 0.12 0.80 -0.75 4.36 4.52 2jqiB1 GLN 9 HB2 0.00 0.10 0.02 -0.04 2.15 2.23 2jqiB1 GLN 9 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 2jqiB1 GLN 9 HG2 0.00 -0.02 0.09 -0.04 2.40 2.43 2jqiB1 GLN 9 HG3 0.00 -0.02 0.11 -0.04 2.39 2.44 2jqiB1 GLN 9 HE21 0.00 -0.01 -0.10 -0.04 6.97 6.82 2jqiB1 GLN 9 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2jqiB1 GLN 10 H 0.00 0.17 0.21 -0.55 8.47 8.31 2jqiB1 GLN 10 HA 0.00 0.17 0.95 -0.75 4.36 4.73 2jqiB1 GLN 10 HB2 0.00 0.04 -0.07 -0.04 2.15 2.08 2jqiB1 GLN 10 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2jqiB1 GLN 10 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.33 2jqiB1 GLN 10 HG3 0.00 -0.03 0.13 -0.04 2.39 2.45 2jqiB1 GLN 10 HE21 0.00 0.06 -0.10 -0.04 6.97 6.88 2jqiB1 GLN 10 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.60 2jqiB1 SER 11 H 0.00 0.09 0.12 -0.55 8.46 8.13 2jqiB1 SER 11 HA 0.00 0.02 0.34 -0.75 4.49 4.10 2jqiB1 SER 11 HB2 0.00 0.23 -0.00 -0.04 3.95 4.13 2jqiB1 SER 11 HB3 0.00 -0.10 0.15 -0.04 3.93 3.94 2jqiB1 THR 12 H 0.00 0.11 0.06 -0.55 8.28 7.90 2jqiB1 THR 12 HA 0.00 0.17 0.35 -0.75 4.39 4.16 2jqiB1 THR 12 HB 0.00 0.01 0.09 -0.04 4.32 4.38 2jqiB1 THR 12 HG23 0.00 0.01 0.03 -0.04 1.22 1.22