============================================================================= 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 ============================================================================= 1nb3T1 GLU 76 HA 0.00 -0.04 0.19 -0.75 4.29 3.69 1nb3T1 GLU 76 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1nb3T1 GLU 76 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1nb3T1 GLU 76 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 1nb3T1 GLU 76 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1nb3T1 PRO 77 HA 0.00 -0.01 0.45 -0.51 4.44 4.37 1nb3T1 PRO 77 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 1nb3T1 PRO 77 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1nb3T1 PRO 77 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1nb3T1 PRO 77 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1nb3T1 PRO 77 HD2 0.00 0.08 0.16 -0.04 3.68 3.87 1nb3T1 PRO 77 HD3 0.00 0.14 0.12 -0.04 3.65 3.87 1nb3T1 GLN 78 H 0.00 0.09 0.15 -0.55 8.47 8.17 1nb3T1 GLN 78 HA 0.00 0.09 0.32 -0.75 4.36 4.01 1nb3T1 GLN 78 HB2 0.00 -0.04 0.17 -0.04 2.15 2.24 1nb3T1 GLN 78 HB3 0.00 -0.04 -0.08 -0.04 2.02 1.86 1nb3T1 GLN 78 HG2 0.00 0.12 0.07 -0.04 2.40 2.55 1nb3T1 GLN 78 HG3 0.00 -0.01 0.07 -0.04 2.39 2.41 1nb3T1 GLN 78 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1nb3T1 GLN 78 HE22 0.00 0.06 0.00 -0.04 7.69 7.71 1nb3T1 ASN 79 H 0.00 0.23 0.20 -0.55 8.53 8.41 1nb3T1 ASN 79 HA 0.00 0.02 0.68 -0.75 4.76 4.70 1nb3T1 ASN 79 HB2 0.00 0.09 0.05 -0.04 2.88 2.98 1nb3T1 ASN 79 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 1nb3T1 ASN 79 HD21 0.00 0.00 -0.08 -0.04 7.03 6.91 1nb3T1 ASN 79 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 1nb3T1 CYS 80 H 0.00 0.03 0.02 -0.55 8.50 7.99 1nb3T1 CYS 80 HA 0.00 0.11 0.45 -0.75 4.58 4.39 1nb3T1 CYS 80 HB2 0.00 -0.02 -0.49 -0.04 2.97 2.42 1nb3T1 CYS 80 HB3 0.00 0.00 0.01 -0.04 2.97 2.94 1nb3T1 SER 81 H 0.00 0.23 0.05 -0.55 8.46 8.20 1nb3T1 SER 81 HA 0.00 0.18 0.62 -0.75 4.49 4.54 1nb3T1 SER 81 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 1nb3T1 SER 81 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1nb3T1 ALA 82 H 0.00 -0.11 -0.90 -0.55 8.40 6.84 1nb3T1 ALA 82 HA 0.00 0.18 0.60 -0.75 4.34 4.36 1nb3T1 ALA 82 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1nb3T1 THR 83 H 0.00 0.21 0.00 -0.55 8.28 7.94 1nb3T1 THR 83 HA 0.00 0.27 0.57 -0.75 4.39 4.47 1nb3T1 THR 83 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 1nb3T1 THR 83 HG23 0.00 0.04 0.01 -0.04 1.22 1.23