============================================================================= 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 ============================================================================= 1nb5T1 GLU 76 HA 0.00 -0.04 0.19 -0.75 4.29 3.68 1nb5T1 GLU 76 HB2 0.00 -0.04 -0.06 -0.04 2.09 1.94 1nb5T1 GLU 76 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1nb5T1 GLU 76 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1nb5T1 GLU 76 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1nb5T1 PRO 77 HA 0.00 -0.01 0.52 -0.51 4.44 4.44 1nb5T1 PRO 77 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1nb5T1 PRO 77 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1nb5T1 PRO 77 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1nb5T1 PRO 77 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1nb5T1 PRO 77 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1nb5T1 PRO 77 HD3 0.00 0.12 0.14 -0.04 3.65 3.86 1nb5T1 GLN 78 H 0.00 0.07 0.19 -0.55 8.47 8.19 1nb5T1 GLN 78 HA 0.00 0.06 0.38 -0.75 4.36 4.05 1nb5T1 GLN 78 HB2 0.00 -0.03 0.16 -0.04 2.15 2.24 1nb5T1 GLN 78 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 1nb5T1 GLN 78 HG2 0.00 0.10 0.10 -0.04 2.40 2.56 1nb5T1 GLN 78 HG3 0.00 -0.01 0.10 -0.04 2.39 2.44 1nb5T1 GLN 78 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1nb5T1 GLN 78 HE22 0.00 0.07 0.01 -0.04 7.69 7.73 1nb5T1 ASN 79 H 0.00 0.17 0.11 -0.55 8.53 8.26 1nb5T1 ASN 79 HA 0.00 0.19 0.88 -0.75 4.76 5.07 1nb5T1 ASN 79 HB2 0.00 0.11 0.03 -0.04 2.88 2.97 1nb5T1 ASN 79 HB3 0.00 -0.02 0.20 -0.04 2.79 2.93 1nb5T1 ASN 79 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 1nb5T1 ASN 79 HD22 0.00 0.05 -0.05 -0.04 7.74 7.71 1nb5T1 CYS 80 H 0.00 0.09 -0.03 -0.55 8.50 8.01 1nb5T1 CYS 80 HA 0.00 0.12 0.52 -0.75 4.58 4.47 1nb5T1 CYS 80 HB2 0.00 -0.06 -0.08 -0.04 2.97 2.79 1nb5T1 CYS 80 HB3 0.00 0.00 -0.05 -0.04 2.97 2.88 1nb5T1 SER 81 H 0.00 0.13 0.08 -0.55 8.46 8.11 1nb5T1 SER 81 HA 0.00 0.16 0.82 -0.75 4.49 4.72 1nb5T1 SER 81 HB2 0.00 -0.01 0.05 -0.04 3.95 3.94 1nb5T1 SER 81 HB3 0.00 0.02 0.20 -0.04 3.93 4.11 1nb5T1 ALA 82 H 0.00 0.36 0.16 -0.55 8.40 8.38 1nb5T1 ALA 82 HA 0.00 0.13 0.48 -0.75 4.34 4.19 1nb5T1 ALA 82 HB3 0.00 0.02 -0.08 -0.04 1.41 1.31 1nb5T1 THR 83 H 0.00 0.28 0.04 -0.55 8.28 8.05 1nb5T1 THR 83 HA 0.00 0.24 0.65 -0.75 4.39 4.53 1nb5T1 THR 83 HB 0.00 0.01 0.04 -0.04 4.32 4.32 1nb5T1 THR 83 HG23 0.00 0.01 0.04 -0.04 1.22 1.23