============================================================================= 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 ============================================================================= 2k17P2 ALA 1 HA 0.00 -0.04 0.16 -0.75 4.34 3.70 2k17P2 ALA 1 HB3 0.00 -0.01 0.05 -0.04 1.41 1.40 2k17P2 ARG 2 H 0.00 0.09 0.06 -0.55 8.46 8.05 2k17P2 ARG 2 HA 0.00 0.04 0.51 -0.75 4.34 4.14 2k17P2 ARG 2 HB2 0.00 -0.02 0.18 -0.04 1.90 2.02 2k17P2 ARG 2 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 2k17P2 ARG 2 HG2 0.00 0.03 0.04 -0.04 1.67 1.69 2k17P2 ARG 2 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2k17P2 ARG 2 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 2k17P2 ARG 2 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 2k17P2 THR 3 H 0.00 0.22 0.19 -0.55 8.28 8.14 2k17P2 THR 3 HA 0.00 0.23 0.79 -0.75 4.39 4.66 2k17P2 THR 3 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 2k17P2 THR 3 HG23 0.00 0.03 -0.19 -0.04 1.22 1.02 2k17P2 GLN 5 H 0.00 0.26 0.11 -0.55 8.47 8.29 2k17P2 GLN 5 HA 0.00 -0.10 0.20 -0.75 4.36 3.71 2k17P2 GLN 5 HB2 0.00 -0.06 0.01 -0.04 2.15 2.06 2k17P2 GLN 5 HB3 0.00 -0.01 0.06 -0.04 2.02 2.04 2k17P2 GLN 5 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.34 2k17P2 GLN 5 HG3 0.00 0.01 0.01 -0.04 2.39 2.36 2k17P2 GLN 5 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 2k17P2 GLN 5 HE22 0.00 0.41 0.08 -0.04 7.69 8.14 2k17P2 THR 6 H 0.00 0.10 0.02 -0.55 8.28 7.85 2k17P2 THR 6 HA 0.00 0.11 0.40 -0.75 4.39 4.15 2k17P2 THR 6 HB 0.00 -0.14 0.05 -0.04 4.32 4.19 2k17P2 THR 6 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 2k17P2 ALA 7 H 0.00 0.07 -0.24 -0.55 8.40 7.68 2k17P2 ALA 7 HA 0.00 0.15 0.32 -0.75 4.34 4.05 2k17P2 ALA 7 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2k17P2 ARG 8 H 0.00 0.03 0.11 -0.55 8.46 8.05 2k17P2 ARG 8 HA 0.00 0.26 0.88 -0.75 4.34 4.72 2k17P2 ARG 8 HB2 0.00 -0.04 0.14 -0.04 1.90 1.96 2k17P2 ARG 8 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 2k17P2 ARG 8 HG2 0.00 0.12 -0.06 -0.04 1.67 1.69 2k17P2 ARG 8 HG3 0.00 -0.07 -0.36 -0.04 1.67 1.20 2k17P2 ARG 8 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2k17P2 ARG 8 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 2k17P2 LYS 9 H 0.00 0.09 0.17 -0.55 8.42 8.12 2k17P2 LYS 9 HA 0.00 0.05 0.28 -0.75 4.32 3.89 2k17P2 LYS 9 HB2 0.00 0.19 -0.09 -0.04 1.87 1.92 2k17P2 LYS 9 HB3 0.00 0.04 0.20 -0.04 1.79 1.99 2k17P2 LYS 9 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 2k17P2 LYS 9 HG3 0.00 -0.18 -0.11 -0.04 1.46 1.12 2k17P2 LYS 9 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2k17P2 LYS 9 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.55 2k17P2 LYS 9 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2k17P2 LYS 9 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2k17P2 SER 10 H 0.00 0.08 -0.39 -0.55 8.46 7.61 2k17P2 SER 10 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2k17P2 SER 10 HB2 0.00 0.17 -0.10 -0.04 3.95 3.98 2k17P2 SER 10 HB3 0.00 0.04 -0.01 -0.04 3.93 3.91 2k17P2 THR 11 H 0.00 0.24 0.09 -0.55 8.28 8.06 2k17P2 THR 11 HA 0.00 0.23 0.78 -0.75 4.39 4.64 2k17P2 THR 11 HB 0.00 0.04 0.09 -0.04 4.32 4.41 2k17P2 THR 11 HG23 0.00 0.02 0.09 -0.04 1.22 1.29 2k17P2 GLY 12 H 0.00 0.04 -0.45 -0.55 8.43 7.47 2k17P2 GLY 12 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 2k17P2 GLY 12 HA3 0.00 0.28 0.85 -0.51 4.01 4.64 2k17P2 GLY 13 H 0.00 -0.05 -0.12 -0.55 8.43 7.72 2k17P2 GLY 13 HA2 0.00 0.19 0.33 -0.51 4.01 4.02 2k17P2 GLY 13 HA3 0.00 0.13 0.13 -0.51 4.01 3.76