============================================================================= 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 ============================================================================= 2jmjP1 ALA 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.68 2jmjP1 ALA 1 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 2jmjP1 ARG 2 H 0.00 0.05 0.07 -0.55 8.46 8.02 2jmjP1 ARG 2 HA 0.00 0.03 0.43 -0.75 4.34 4.05 2jmjP1 ARG 2 HB2 0.00 -0.01 0.08 -0.04 1.90 1.92 2jmjP1 ARG 2 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 2jmjP1 ARG 2 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2jmjP1 ARG 2 HG3 0.00 -0.01 0.10 -0.04 1.67 1.73 2jmjP1 ARG 2 HD2 0.00 -0.04 0.13 -0.04 3.22 3.26 2jmjP1 ARG 2 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 2jmjP1 THR 3 H 0.00 0.15 0.17 -0.55 8.28 8.05 2jmjP1 THR 3 HA 0.00 0.23 0.79 -0.75 4.39 4.66 2jmjP1 THR 3 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 2jmjP1 THR 3 HG23 0.00 0.02 -0.33 -0.04 1.22 0.88 2jmjP1 GLN 5 H 0.00 0.23 0.14 -0.55 8.47 8.30 2jmjP1 GLN 5 HA 0.00 -0.09 0.21 -0.75 4.36 3.72 2jmjP1 GLN 5 HB2 0.00 -0.05 -0.00 -0.04 2.15 2.06 2jmjP1 GLN 5 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2jmjP1 GLN 5 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 2jmjP1 GLN 5 HG3 0.00 0.04 -0.30 -0.04 2.39 2.09 2jmjP1 GLN 5 HE21 0.00 0.04 -0.10 -0.04 6.97 6.87 2jmjP1 GLN 5 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.60 2jmjP1 THR 6 H 0.00 0.09 -0.01 -0.55 8.28 7.81 2jmjP1 THR 6 HA 0.00 0.18 0.64 -0.75 4.39 4.45 2jmjP1 THR 6 HB 0.00 -0.12 0.07 -0.04 4.32 4.23 2jmjP1 THR 6 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 2jmjP1 ALA 7 H 0.00 0.06 0.04 -0.55 8.40 7.95 2jmjP1 ALA 7 HA 0.00 0.26 0.77 -0.75 4.34 4.61 2jmjP1 ALA 7 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2jmjP1 ARG 8 H 0.00 0.15 0.09 -0.55 8.46 8.14 2jmjP1 ARG 8 HA 0.00 0.03 0.41 -0.75 4.34 4.03 2jmjP1 ARG 8 HB2 0.00 -0.09 -0.12 -0.04 1.90 1.65 2jmjP1 ARG 8 HB3 0.00 0.19 0.26 -0.04 1.80 2.22 2jmjP1 ARG 8 HG2 0.00 0.03 -0.16 -0.04 1.67 1.50 2jmjP1 ARG 8 HG3 0.00 -0.02 0.04 -0.04 1.67 1.64 2jmjP1 ARG 8 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2jmjP1 ARG 8 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 2jmjP1 LYS 9 H 0.00 0.90 0.14 -0.55 8.42 8.91 2jmjP1 LYS 9 HA 0.00 0.17 0.49 -0.75 4.32 4.23 2jmjP1 LYS 9 HB2 0.00 0.03 -0.20 -0.04 1.87 1.66 2jmjP1 LYS 9 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2jmjP1 LYS 9 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 2jmjP1 LYS 9 HG3 0.00 0.02 0.05 -0.04 1.46 1.50 2jmjP1 LYS 9 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2jmjP1 LYS 9 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2jmjP1 LYS 9 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2jmjP1 LYS 9 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95