============================================================================= 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 ============================================================================= 1nb5R1 GLU 76 HA 0.00 -0.03 0.20 -0.75 4.29 3.71 1nb5R1 GLU 76 HB2 0.00 -0.04 0.04 -0.04 2.09 2.04 1nb5R1 GLU 76 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.86 1nb5R1 GLU 76 HG2 0.00 0.06 -0.00 -0.04 2.34 2.35 1nb5R1 GLU 76 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1nb5R1 PRO 77 HA 0.00 -0.05 0.48 -0.51 4.44 4.36 1nb5R1 PRO 77 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 1nb5R1 PRO 77 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1nb5R1 PRO 77 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1nb5R1 PRO 77 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1nb5R1 PRO 77 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1nb5R1 PRO 77 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 1nb5R1 GLN 78 H 0.00 0.06 0.21 -0.55 8.47 8.19 1nb5R1 GLN 78 HA 0.00 0.05 0.42 -0.75 4.36 4.08 1nb5R1 GLN 78 HB2 0.00 0.04 0.17 -0.04 2.15 2.31 1nb5R1 GLN 78 HB3 0.00 -0.07 0.10 -0.04 2.02 2.01 1nb5R1 GLN 78 HG2 0.00 -0.04 -0.16 -0.04 2.40 2.16 1nb5R1 GLN 78 HG3 0.00 0.03 0.02 -0.04 2.39 2.39 1nb5R1 GLN 78 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 1nb5R1 GLN 78 HE22 0.00 0.05 0.03 -0.04 7.69 7.73 1nb5R1 ASN 79 H 0.00 0.15 0.18 -0.55 8.53 8.32 1nb5R1 ASN 79 HA 0.00 0.16 0.97 -0.75 4.76 5.14 1nb5R1 ASN 79 HB2 0.00 0.10 0.06 -0.04 2.88 3.00 1nb5R1 ASN 79 HB3 0.00 -0.03 0.16 -0.04 2.79 2.88 1nb5R1 ASN 79 HD21 0.00 -0.02 -0.11 -0.04 7.03 6.86 1nb5R1 ASN 79 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.58 1nb5R1 CYS 80 H 0.00 0.05 0.21 -0.55 8.50 8.21 1nb5R1 CYS 80 HA 0.00 0.06 0.34 -0.75 4.58 4.23 1nb5R1 CYS 80 HB2 0.00 -0.04 -0.40 -0.04 2.97 2.49 1nb5R1 CYS 80 HB3 0.00 -0.02 -0.13 -0.04 2.97 2.78 1nb5R1 SER 81 H 0.00 0.18 0.18 -0.55 8.46 8.27 1nb5R1 SER 81 HA 0.00 0.12 0.74 -0.75 4.49 4.60 1nb5R1 SER 81 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1nb5R1 SER 81 HB3 0.00 0.08 0.20 -0.04 3.93 4.17 1nb5R1 ALA 82 H 0.00 0.23 -0.01 -0.55 8.40 8.07 1nb5R1 ALA 82 HA 0.00 0.14 0.68 -0.75 4.34 4.42 1nb5R1 ALA 82 HB3 0.00 0.02 -0.04 -0.04 1.41 1.34 1nb5R1 THR 83 H 0.00 0.29 -0.06 -0.55 8.28 7.96 1nb5R1 THR 83 HA 0.00 0.25 0.65 -0.75 4.39 4.53 1nb5R1 THR 83 HB 0.00 0.01 0.01 -0.04 4.32 4.31 1nb5R1 THR 83 HG23 0.00 0.02 0.04 -0.04 1.22 1.23