============================================================================= 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 ============================================================================= 2x0lC1 ALA 1 HA 0.00 0.00 0.18 -0.75 4.34 3.76 2x0lC1 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2x0lC1 ARG 2 H 0.00 0.14 0.09 -0.55 8.46 8.14 2x0lC1 ARG 2 HA 0.00 0.06 0.29 -0.75 4.34 3.94 2x0lC1 ARG 2 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 2x0lC1 ARG 2 HB3 0.00 -0.00 0.07 -0.04 1.80 1.82 2x0lC1 ARG 2 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 2x0lC1 ARG 2 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2x0lC1 ARG 2 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.07 2x0lC1 ARG 2 HD3 0.00 0.09 -0.14 -0.04 3.22 3.12 2x0lC1 THR 3 H 0.00 0.03 -0.22 -0.55 8.28 7.54 2x0lC1 THR 3 HA 0.00 0.07 0.36 -0.75 4.39 4.07 2x0lC1 THR 3 HB 0.00 0.04 0.02 -0.04 4.32 4.34 2x0lC1 THR 3 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2x0lC1 MET 4 H 0.00 0.71 -0.45 -0.55 8.47 8.19 2x0lC1 MET 4 HA 0.00 0.01 0.48 -0.75 4.52 4.25 2x0lC1 MET 4 HB2 0.00 0.44 0.13 -0.04 2.15 2.69 2x0lC1 MET 4 HB3 0.00 -0.11 -0.09 -0.04 2.03 1.78 2x0lC1 MET 4 HG2 0.00 0.03 0.02 -0.04 2.63 2.64 2x0lC1 MET 4 HG3 0.00 -0.06 0.02 -0.04 2.56 2.48 2x0lC1 MET 4 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2x0lC1 GLN 5 H 0.00 0.57 -0.16 -0.55 8.47 8.34 2x0lC1 GLN 5 HA 0.00 -0.07 0.36 -0.75 4.36 3.90 2x0lC1 GLN 5 HB2 0.00 0.10 0.17 -0.04 2.15 2.37 2x0lC1 GLN 5 HB3 0.00 0.03 -0.09 -0.04 2.02 1.92 2x0lC1 GLN 5 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.30 2x0lC1 GLN 5 HG3 0.00 0.10 0.11 -0.04 2.39 2.55 2x0lC1 GLN 5 HE21 0.00 -0.02 0.01 -0.04 6.97 6.91 2x0lC1 GLN 5 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2x0lC1 THR 6 H 0.00 -0.00 0.22 -0.55 8.28 7.95 2x0lC1 THR 6 HA 0.00 0.24 0.96 -0.75 4.39 4.83 2x0lC1 THR 6 HB 0.00 -0.05 0.16 -0.04 4.32 4.38 2x0lC1 THR 6 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2x0lC1 ALA 7 H 0.00 0.02 0.15 -0.55 8.40 8.03 2x0lC1 ALA 7 HA 0.00 0.06 0.56 -0.75 4.34 4.21 2x0lC1 ALA 7 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 2x0lC1 ARG 8 H 0.00 0.12 0.14 -0.55 8.46 8.17 2x0lC1 ARG 8 HA 0.00 0.02 0.32 -0.75 4.34 3.93 2x0lC1 ARG 8 HB2 0.00 0.06 -0.21 -0.04 1.90 1.71 2x0lC1 ARG 8 HB3 0.00 0.03 0.07 -0.04 1.80 1.86 2x0lC1 ARG 8 HG2 0.00 -0.08 0.02 -0.04 1.67 1.57 2x0lC1 ARG 8 HG3 0.00 0.00 -0.07 -0.04 1.67 1.56 2x0lC1 ARG 8 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2x0lC1 ARG 8 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 2x0lC1 LYS 9 H 0.00 0.06 -0.26 -0.55 8.42 7.67 2x0lC1 LYS 9 HA 0.00 -0.01 0.22 -0.75 4.32 3.77 2x0lC1 LYS 9 HB2 0.00 -0.10 0.03 -0.04 1.87 1.75 2x0lC1 LYS 9 HB3 0.00 0.19 -0.03 -0.04 1.79 1.90 2x0lC1 LYS 9 HG2 0.00 0.03 -0.02 -0.04 1.46 1.44 2x0lC1 LYS 9 HG3 0.00 -0.01 -0.29 -0.04 1.46 1.12 2x0lC1 LYS 9 HD2 0.00 -0.10 -0.02 -0.04 1.69 1.54 2x0lC1 LYS 9 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2x0lC1 LYS 9 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 2x0lC1 LYS 9 HE3 0.00 0.16 0.02 -0.04 2.99 3.13 2x0lC1 SER 10 H 0.00 0.04 0.19 -0.55 8.46 8.14 2x0lC1 SER 10 HA 0.00 0.09 0.69 -0.75 4.49 4.52 2x0lC1 SER 10 HB2 0.00 -0.09 0.17 -0.04 3.95 3.99 2x0lC1 SER 10 HB3 0.00 0.05 0.17 -0.04 3.93 4.11 2x0lC1 THR 11 H 0.00 -0.20 0.22 -0.55 8.28 7.74 2x0lC1 THR 11 HA 0.00 0.19 0.74 -0.75 4.39 4.56 2x0lC1 THR 11 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 2x0lC1 THR 11 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.00 2x0lC1 GLY 12 H 0.00 -0.14 0.20 -0.55 8.43 7.94 2x0lC1 GLY 12 HA2 0.00 0.05 0.24 -0.51 4.01 3.80 2x0lC1 GLY 12 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2x0lC1 GLY 13 H 0.00 0.16 0.22 -0.55 8.43 8.26 2x0lC1 GLY 13 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2x0lC1 GLY 13 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 2x0lC1 LYS 14 H 0.00 0.33 -0.32 -0.55 8.42 7.88 2x0lC1 LYS 14 HA 0.00 0.05 0.66 -0.75 4.32 4.27 2x0lC1 LYS 14 HB2 0.00 0.22 -0.04 -0.04 1.87 2.01 2x0lC1 LYS 14 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.64 2x0lC1 LYS 14 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 2x0lC1 LYS 14 HG3 0.00 0.02 -0.10 -0.04 1.46 1.35 2x0lC1 LYS 14 HD2 0.00 -0.02 -0.13 -0.04 1.69 1.50 2x0lC1 LYS 14 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 2x0lC1 LYS 14 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2x0lC1 LYS 14 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2x0lC1 ALA 15 H 0.00 0.09 0.03 -0.55 8.40 7.97 2x0lC1 ALA 15 HA 0.00 0.36 1.05 -0.75 4.34 5.00 2x0lC1 ALA 15 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2x0lC1 PRO 16 HA 0.00 0.19 0.50 -0.51 4.44 4.62 2x0lC1 PRO 16 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 2x0lC1 PRO 16 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2x0lC1 PRO 16 HG2 0.00 0.04 0.02 -0.04 2.03 2.04 2x0lC1 PRO 16 HG3 0.00 0.04 -0.02 -0.04 2.03 2.01 2x0lC1 PRO 16 HD2 0.00 0.36 -0.59 -0.04 3.68 3.41 2x0lC1 PRO 16 HD3 0.00 0.06 -0.28 -0.04 3.65 3.39