============================================================================= 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 ============================================================================= 2k17P7 ALA 1 HA 0.00 -0.05 0.20 -0.75 4.34 3.73 2k17P7 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.39 2k17P7 ARG 2 H 0.00 0.11 0.10 -0.55 8.46 8.12 2k17P7 ARG 2 HA 0.00 0.15 0.88 -0.75 4.34 4.61 2k17P7 ARG 2 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 2k17P7 ARG 2 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 2k17P7 ARG 2 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 2k17P7 ARG 2 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 2k17P7 ARG 2 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.12 2k17P7 ARG 2 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2k17P7 THR 3 H 0.00 0.24 0.07 -0.55 8.28 8.03 2k17P7 THR 3 HA 0.00 0.27 0.82 -0.75 4.39 4.72 2k17P7 THR 3 HB 0.00 0.00 0.04 -0.04 4.32 4.33 2k17P7 THR 3 HG23 0.00 0.02 -0.24 -0.04 1.22 0.96 2k17P7 GLN 5 H 0.00 0.24 0.04 -0.55 8.47 8.21 2k17P7 GLN 5 HA 0.00 -0.13 0.29 -0.75 4.36 3.77 2k17P7 GLN 5 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2k17P7 GLN 5 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 2k17P7 GLN 5 HG2 0.00 -0.04 -0.17 -0.04 2.40 2.16 2k17P7 GLN 5 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 2k17P7 GLN 5 HE21 0.00 0.53 -0.31 -0.04 6.97 7.14 2k17P7 GLN 5 HE22 0.00 -0.06 -0.17 -0.04 7.69 7.41 2k17P7 THR 6 H 0.00 0.11 0.13 -0.55 8.28 7.97 2k17P7 THR 6 HA 0.00 0.10 0.51 -0.75 4.39 4.25 2k17P7 THR 6 HB 0.00 -0.04 0.15 -0.04 4.32 4.39 2k17P7 THR 6 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 2k17P7 ALA 7 H 0.00 0.23 0.10 -0.55 8.40 8.19 2k17P7 ALA 7 HA 0.00 0.15 0.42 -0.75 4.34 4.16 2k17P7 ALA 7 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 2k17P7 ARG 8 H 0.00 0.24 0.05 -0.55 8.46 8.20 2k17P7 ARG 8 HA 0.00 0.16 0.98 -0.75 4.34 4.73 2k17P7 ARG 8 HB2 0.00 0.01 -0.00 -0.04 1.90 1.87 2k17P7 ARG 8 HB3 0.00 0.05 -0.15 -0.04 1.80 1.66 2k17P7 ARG 8 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 2k17P7 ARG 8 HG3 0.00 0.01 0.11 -0.04 1.67 1.74 2k17P7 ARG 8 HD2 0.00 0.02 -0.04 -0.04 3.22 3.15 2k17P7 ARG 8 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2k17P7 LYS 9 H 0.00 0.25 0.03 -0.55 8.42 8.15 2k17P7 LYS 9 HA 0.00 0.20 0.82 -0.75 4.32 4.58 2k17P7 LYS 9 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 2k17P7 LYS 9 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 2k17P7 LYS 9 HG2 0.00 -0.01 0.09 -0.04 1.46 1.51 2k17P7 LYS 9 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 2k17P7 LYS 9 HD2 0.00 -0.12 -0.20 -0.04 1.69 1.32 2k17P7 LYS 9 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 2k17P7 LYS 9 HE2 0.00 0.05 -0.20 -0.04 2.99 2.80 2k17P7 LYS 9 HE3 0.00 -0.02 -0.19 -0.04 2.99 2.74 2k17P7 SER 10 H 0.00 0.31 0.04 -0.55 8.46 8.26 2k17P7 SER 10 HA 0.00 0.14 0.95 -0.75 4.49 4.82 2k17P7 SER 10 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 2k17P7 SER 10 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2k17P7 THR 11 H 0.00 0.15 0.10 -0.55 8.28 7.99 2k17P7 THR 11 HA 0.00 0.20 0.71 -0.75 4.39 4.55 2k17P7 THR 11 HB 0.00 0.06 0.01 -0.04 4.32 4.36 2k17P7 THR 11 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2k17P7 GLY 12 H 0.00 -0.01 -0.06 -0.55 8.43 7.82 2k17P7 GLY 12 HA2 0.00 0.01 0.33 -0.51 4.01 3.83 2k17P7 GLY 12 HA3 0.00 0.22 0.60 -0.51 4.01 4.32 2k17P7 GLY 13 H 0.00 0.61 -0.44 -0.55 8.43 8.06 2k17P7 GLY 13 HA2 0.00 0.11 0.21 -0.51 4.01 3.82 2k17P7 GLY 13 HA3 0.00 0.10 0.16 -0.51 4.01 3.76