============================================================================= 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 ============================================================================= 2z9iG1 GLY 1 HA2 0.00 -0.05 0.21 -0.51 4.01 3.66 2z9iG1 GLY 1 HA3 0.00 -0.12 0.15 -0.51 4.01 3.53 2z9iG1 ALA 2 H 0.00 0.13 0.14 -0.55 8.40 8.12 2z9iG1 ALA 2 HA 0.00 0.16 0.18 -0.75 4.34 3.93 2z9iG1 ALA 2 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 2z9iG1 THR 3 H 0.00 0.17 0.08 -0.55 8.28 7.99 2z9iG1 THR 3 HA 0.00 0.17 0.76 -0.75 4.39 4.57 2z9iG1 THR 3 HB 0.00 -0.04 0.19 -0.04 4.32 4.44 2z9iG1 THR 3 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2z9iG1 VAL 4 H 0.00 0.21 -0.03 -0.55 8.24 7.87 2z9iG1 VAL 4 HA 0.00 0.34 1.01 -0.75 4.13 4.73 2z9iG1 VAL 4 HB 0.00 -0.00 -0.09 -0.04 2.12 1.99 2z9iG1 VAL 4 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2z9iG1 VAL 4 HG23 0.00 0.01 0.04 -0.04 0.95 0.95