============================================================================= 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 ============================================================================= 2k17P3 ALA 1 HA 0.00 -0.08 0.19 -0.75 4.34 3.70 2k17P3 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2k17P3 ARG 2 H 0.00 0.10 0.07 -0.55 8.46 8.07 2k17P3 ARG 2 HA 0.00 0.12 0.71 -0.75 4.34 4.42 2k17P3 ARG 2 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 2k17P3 ARG 2 HB3 0.00 -0.03 0.12 -0.04 1.80 1.84 2k17P3 ARG 2 HG2 0.00 0.03 -0.00 -0.04 1.67 1.65 2k17P3 ARG 2 HG3 0.00 0.03 0.03 -0.04 1.67 1.68 2k17P3 ARG 2 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.13 2k17P3 ARG 2 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2k17P3 THR 3 H 0.00 0.29 0.13 -0.55 8.28 8.14 2k17P3 THR 3 HA 0.00 0.25 0.80 -0.75 4.39 4.69 2k17P3 THR 3 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2k17P3 THR 3 HG23 0.00 0.02 -0.21 -0.04 1.22 0.98 2k17P3 GLN 5 H 0.00 0.28 0.10 -0.55 8.47 8.30 2k17P3 GLN 5 HA 0.00 -0.14 0.27 -0.75 4.36 3.74 2k17P3 GLN 5 HB2 0.00 -0.01 0.05 -0.04 2.15 2.14 2k17P3 GLN 5 HB3 0.00 0.03 0.00 -0.04 2.02 2.02 2k17P3 GLN 5 HG2 0.00 -0.01 -0.19 -0.04 2.40 2.16 2k17P3 GLN 5 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 2k17P3 GLN 5 HE21 0.00 -0.02 -0.12 -0.04 6.97 6.79 2k17P3 GLN 5 HE22 0.00 0.01 -0.06 -0.04 7.69 7.61 2k17P3 THR 6 H 0.00 -0.05 0.13 -0.55 8.28 7.81 2k17P3 THR 6 HA 0.00 0.15 0.52 -0.75 4.39 4.31 2k17P3 THR 6 HB 0.00 0.10 -0.03 -0.04 4.32 4.36 2k17P3 THR 6 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2k17P3 ALA 7 H 0.00 -0.07 0.18 -0.55 8.40 7.96 2k17P3 ALA 7 HA 0.00 0.04 0.30 -0.75 4.34 3.92 2k17P3 ALA 7 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2k17P3 ARG 8 H 0.00 0.15 0.02 -0.55 8.46 8.07 2k17P3 ARG 8 HA 0.00 0.25 0.85 -0.75 4.34 4.68 2k17P3 ARG 8 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.84 2k17P3 ARG 8 HB3 0.00 -0.03 0.18 -0.04 1.80 1.90 2k17P3 ARG 8 HG2 0.00 0.03 -0.11 -0.04 1.67 1.55 2k17P3 ARG 8 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 2k17P3 ARG 8 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 2k17P3 ARG 8 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2k17P3 LYS 9 H 0.00 0.25 -0.20 -0.55 8.42 7.92 2k17P3 LYS 9 HA 0.00 0.00 0.50 -0.75 4.32 4.07 2k17P3 LYS 9 HB2 0.00 -0.02 -0.08 -0.04 1.87 1.72 2k17P3 LYS 9 HB3 0.00 0.03 -0.31 -0.04 1.79 1.47 2k17P3 LYS 9 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2k17P3 LYS 9 HG3 0.00 0.32 0.03 -0.04 1.46 1.78 2k17P3 LYS 9 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 2k17P3 LYS 9 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2k17P3 LYS 9 HE2 0.00 0.13 0.03 -0.04 2.99 3.11 2k17P3 LYS 9 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2k17P3 SER 10 H 0.00 0.15 0.19 -0.55 8.46 8.25 2k17P3 SER 10 HA 0.00 0.12 0.55 -0.75 4.49 4.40 2k17P3 SER 10 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2k17P3 SER 10 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2k17P3 THR 11 H 0.00 0.18 -0.03 -0.55 8.28 7.88 2k17P3 THR 11 HA 0.00 0.11 0.43 -0.75 4.39 4.18 2k17P3 THR 11 HB 0.00 0.13 -0.10 -0.04 4.32 4.31 2k17P3 THR 11 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.09 2k17P3 GLY 12 H 0.00 0.14 0.06 -0.55 8.43 8.09 2k17P3 GLY 12 HA2 0.00 0.21 0.89 -0.51 4.01 4.60 2k17P3 GLY 12 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2k17P3 GLY 13 H 0.00 0.07 0.02 -0.55 8.43 7.97 2k17P3 GLY 13 HA2 0.00 0.07 0.12 -0.51 4.01 3.69 2k17P3 GLY 13 HA3 0.00 0.26 0.51 -0.51 4.01 4.27