============================================================================= 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 ============================================================================= 2k17P8 ALA 1 HA 0.00 -0.07 0.20 -0.75 4.34 3.72 2k17P8 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2k17P8 ARG 2 H 0.00 0.08 0.09 -0.55 8.46 8.07 2k17P8 ARG 2 HA 0.00 0.10 0.64 -0.75 4.34 4.33 2k17P8 ARG 2 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 2k17P8 ARG 2 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2k17P8 ARG 2 HG2 0.00 0.02 0.01 -0.04 1.67 1.65 2k17P8 ARG 2 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2k17P8 ARG 2 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2k17P8 ARG 2 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2k17P8 THR 3 H 0.00 0.21 0.11 -0.55 8.28 8.05 2k17P8 THR 3 HA 0.00 0.28 0.87 -0.75 4.39 4.79 2k17P8 THR 3 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 2k17P8 THR 3 HG23 0.00 0.03 -0.25 -0.04 1.22 0.96 2k17P8 GLN 5 H 0.00 0.32 0.10 -0.55 8.47 8.35 2k17P8 GLN 5 HA 0.00 -0.06 0.20 -0.75 4.36 3.75 2k17P8 GLN 5 HB2 0.00 0.02 -0.02 -0.04 2.15 2.12 2k17P8 GLN 5 HB3 0.00 -0.05 -0.24 -0.04 2.02 1.69 2k17P8 GLN 5 HG2 0.00 -0.22 -0.11 -0.04 2.40 2.03 2k17P8 GLN 5 HG3 0.00 -0.00 0.03 -0.04 2.39 2.37 2k17P8 GLN 5 HE21 0.00 -0.12 0.01 -0.04 6.97 6.82 2k17P8 GLN 5 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2k17P8 THR 6 H 0.00 0.15 0.06 -0.55 8.28 7.94 2k17P8 THR 6 HA 0.00 0.10 0.48 -0.75 4.39 4.22 2k17P8 THR 6 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 2k17P8 THR 6 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 2k17P8 ALA 7 H 0.00 0.12 -0.22 -0.55 8.40 7.76 2k17P8 ALA 7 HA 0.00 0.19 1.00 -0.75 4.34 4.77 2k17P8 ALA 7 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2k17P8 ARG 8 H 0.00 0.22 0.02 -0.55 8.46 8.14 2k17P8 ARG 8 HA 0.00 0.16 0.52 -0.75 4.34 4.27 2k17P8 ARG 8 HB2 0.00 -0.21 0.10 -0.04 1.90 1.75 2k17P8 ARG 8 HB3 0.00 0.08 0.02 -0.04 1.80 1.85 2k17P8 ARG 8 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 2k17P8 ARG 8 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2k17P8 ARG 8 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2k17P8 ARG 8 HD3 0.00 -0.09 0.08 -0.04 3.22 3.18 2k17P8 LYS 9 H 0.00 0.02 -0.01 -0.55 8.42 7.87 2k17P8 LYS 9 HA 0.00 0.02 0.16 -0.75 4.32 3.75 2k17P8 LYS 9 HB2 0.00 0.28 0.07 -0.04 1.87 2.18 2k17P8 LYS 9 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2k17P8 LYS 9 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.30 2k17P8 LYS 9 HG3 0.00 0.00 -0.50 -0.04 1.46 0.92 2k17P8 LYS 9 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2k17P8 LYS 9 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 2k17P8 LYS 9 HE2 0.00 0.06 -0.12 -0.04 2.99 2.90 2k17P8 LYS 9 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 2k17P8 SER 10 H 0.00 -0.07 -0.18 -0.55 8.46 7.66 2k17P8 SER 10 HA 0.00 0.23 0.49 -0.75 4.49 4.45 2k17P8 SER 10 HB2 0.00 0.03 -0.05 -0.04 3.95 3.89 2k17P8 SER 10 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 2k17P8 THR 11 H 0.00 -0.08 -0.12 -0.55 8.28 7.53 2k17P8 THR 11 HA 0.00 0.17 0.60 -0.75 4.39 4.41 2k17P8 THR 11 HB 0.00 -0.04 0.20 -0.04 4.32 4.44 2k17P8 THR 11 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2k17P8 GLY 12 H 0.00 0.64 0.04 -0.55 8.43 8.57 2k17P8 GLY 12 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 2k17P8 GLY 12 HA3 0.00 0.08 0.58 -0.51 4.01 4.15 2k17P8 GLY 13 H 0.00 0.08 0.03 -0.55 8.43 8.00 2k17P8 GLY 13 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 2k17P8 GLY 13 HA3 0.00 0.29 0.77 -0.51 4.01 4.56