============================================================================= 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 ============================================================================= 1j4lP1 GLU 599 HA 0.00 -0.07 0.22 -0.75 4.29 3.69 1j4lP1 GLU 599 HB2 0.00 -0.02 0.06 -0.04 2.09 2.10 1j4lP1 GLU 599 HB3 0.00 -0.02 0.11 -0.04 1.99 2.03 1j4lP1 GLU 599 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1j4lP1 GLU 599 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 1j4lP1 VAL 600 H 0.00 0.16 0.14 -0.55 8.24 7.99 1j4lP1 VAL 600 HA 0.00 0.18 0.92 -0.75 4.13 4.48 1j4lP1 VAL 600 HB 0.00 0.07 -0.06 -0.04 2.12 2.09 1j4lP1 VAL 600 HG13 0.00 0.01 -0.01 -0.04 0.97 0.92 1j4lP1 VAL 600 HG23 0.00 -0.03 0.05 -0.04 0.95 0.93 1j4lP1 GLU 601 H 0.00 0.12 0.08 -0.55 8.60 8.26 1j4lP1 GLU 601 HA 0.00 0.11 0.45 -0.75 4.29 4.09 1j4lP1 GLU 601 HB2 0.00 -0.02 -0.16 -0.04 2.09 1.86 1j4lP1 GLU 601 HB3 0.00 -0.02 0.21 -0.04 1.99 2.14 1j4lP1 GLU 601 HG2 0.00 0.01 0.23 -0.04 2.34 2.54 1j4lP1 GLU 601 HG3 0.00 0.08 -0.18 -0.04 2.34 2.20 1j4lP1 LEU 602 H 0.00 0.20 0.08 -0.55 8.37 8.09 1j4lP1 LEU 602 HA 0.00 0.27 0.70 -0.75 4.35 4.57 1j4lP1 LEU 602 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 1j4lP1 LEU 602 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 1j4lP1 LEU 602 HG 0.00 0.10 0.06 -0.04 1.64 1.76 1j4lP1 LEU 602 HD13 0.00 -0.07 -0.27 -0.04 0.93 0.55 1j4lP1 LEU 602 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 1j4lP1 GLN 604 H 0.00 0.11 0.02 -0.55 8.47 8.06 1j4lP1 GLN 604 HA 0.00 -0.05 0.18 -0.75 4.36 3.73 1j4lP1 GLN 604 HB2 0.00 -0.00 0.19 -0.04 2.15 2.30 1j4lP1 GLN 604 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 1j4lP1 GLN 604 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.23 1j4lP1 GLN 604 HG3 0.00 -0.01 0.00 -0.04 2.39 2.34 1j4lP1 GLN 604 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1j4lP1 GLN 604 HE22 0.00 0.00 -0.07 -0.04 7.69 7.58 1j4lP1 GLU 605 H 0.00 0.09 0.11 -0.55 8.60 8.25 1j4lP1 GLU 605 HA 0.00 0.01 0.49 -0.75 4.29 4.03 1j4lP1 GLU 605 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 1j4lP1 GLU 605 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1j4lP1 GLU 605 HG2 0.00 0.12 -0.22 -0.04 2.34 2.20 1j4lP1 GLU 605 HG3 0.00 -0.00 0.04 -0.04 2.34 2.33 1j4lP1 LEU 606 H 0.00 0.08 0.26 -0.55 8.37 8.16 1j4lP1 LEU 606 HA 0.00 0.11 0.53 -0.75 4.35 4.23 1j4lP1 LEU 606 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1j4lP1 LEU 606 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1j4lP1 LEU 606 HG 0.00 0.06 0.18 -0.04 1.64 1.84 1j4lP1 LEU 606 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1j4lP1 LEU 606 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1j4lP1 PRO 607 HA 0.00 0.12 0.22 -0.51 4.44 4.28 1j4lP1 PRO 607 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1j4lP1 PRO 607 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1j4lP1 PRO 607 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1j4lP1 PRO 607 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 1j4lP1 PRO 607 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1j4lP1 PRO 607 HD3 0.00 0.17 0.16 -0.04 3.65 3.94