============================================================================= 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 ============================================================================= 1nb3S1 GLU 76 HA 0.00 -0.02 0.19 -0.75 4.29 3.70 1nb3S1 GLU 76 HB2 0.00 -0.03 0.02 -0.04 2.09 2.04 1nb3S1 GLU 76 HB3 0.00 -0.05 0.01 -0.04 1.99 1.90 1nb3S1 GLU 76 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 1nb3S1 GLU 76 HG3 0.00 0.12 -0.46 -0.04 2.34 1.96 1nb3S1 PRO 77 HA 0.00 -0.03 0.49 -0.51 4.44 4.39 1nb3S1 PRO 77 HB2 0.00 0.07 0.01 -0.04 2.28 2.31 1nb3S1 PRO 77 HB3 0.00 -0.00 0.10 -0.04 2.02 2.07 1nb3S1 PRO 77 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1nb3S1 PRO 77 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1nb3S1 PRO 77 HD2 0.00 0.07 0.15 -0.04 3.68 3.85 1nb3S1 PRO 77 HD3 0.00 0.10 0.11 -0.04 3.65 3.82 1nb3S1 GLN 78 H 0.00 0.09 0.21 -0.55 8.47 8.23 1nb3S1 GLN 78 HA 0.00 0.03 0.37 -0.75 4.36 4.00 1nb3S1 GLN 78 HB2 0.00 -0.02 0.16 -0.04 2.15 2.25 1nb3S1 GLN 78 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.93 1nb3S1 GLN 78 HG2 0.00 0.09 0.18 -0.04 2.40 2.63 1nb3S1 GLN 78 HG3 0.00 -0.02 0.10 -0.04 2.39 2.43 1nb3S1 GLN 78 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1nb3S1 GLN 78 HE22 0.00 0.07 0.04 -0.04 7.69 7.76 1nb3S1 ASN 79 H 0.00 0.17 0.07 -0.55 8.53 8.22 1nb3S1 ASN 79 HA 0.00 0.17 0.77 -0.75 4.76 4.94 1nb3S1 ASN 79 HB2 0.00 0.14 0.04 -0.04 2.88 3.02 1nb3S1 ASN 79 HB3 0.00 -0.04 0.20 -0.04 2.79 2.91 1nb3S1 ASN 79 HD21 0.00 0.01 -0.08 -0.04 7.03 6.91 1nb3S1 ASN 79 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1nb3S1 CYS 80 H 0.00 -0.15 -0.01 -0.55 8.50 7.79 1nb3S1 CYS 80 HA 0.00 0.12 0.42 -0.75 4.58 4.36 1nb3S1 CYS 80 HB2 0.00 0.06 0.09 -0.04 2.97 3.08 1nb3S1 CYS 80 HB3 0.00 -0.06 -0.13 -0.04 2.97 2.73 1nb3S1 SER 81 H 0.00 0.10 0.07 -0.55 8.46 8.08 1nb3S1 SER 81 HA 0.00 0.19 0.96 -0.75 4.49 4.89 1nb3S1 SER 81 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 1nb3S1 SER 81 HB3 0.00 0.03 0.21 -0.04 3.93 4.12 1nb3S1 ALA 82 H 0.00 0.37 0.05 -0.55 8.40 8.28 1nb3S1 ALA 82 HA 0.00 -0.01 0.30 -0.75 4.34 3.87 1nb3S1 ALA 82 HB3 0.00 0.09 0.08 -0.04 1.41 1.54 1nb3S1 THR 83 H 0.00 0.10 0.03 -0.55 8.28 7.87 1nb3S1 THR 83 HA 0.00 0.08 0.16 -0.75 4.39 3.87 1nb3S1 THR 83 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1nb3S1 THR 83 HG23 0.00 0.01 0.04 -0.04 1.22 1.23