============================================================================= 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 ============================================================================= 3ddaB1 GLN 197 HA 0.00 -0.11 0.21 -0.75 4.36 3.70 3ddaB1 GLN 197 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 3ddaB1 GLN 197 HB3 0.00 0.01 -0.03 -0.04 2.02 1.96 3ddaB1 GLN 197 HG2 0.00 0.11 -0.06 -0.04 2.40 2.41 3ddaB1 GLN 197 HG3 0.00 -0.06 0.03 -0.04 2.39 2.31 3ddaB1 GLN 197 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 3ddaB1 GLN 197 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 3ddaB1 ARG 198 H 0.00 0.07 0.08 -0.55 8.46 8.05 3ddaB1 ARG 198 HA 0.00 0.06 0.35 -0.75 4.34 4.00 3ddaB1 ARG 198 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 3ddaB1 ARG 198 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 3ddaB1 ARG 198 HG2 0.00 -0.00 -0.12 -0.04 1.67 1.51 3ddaB1 ARG 198 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 3ddaB1 ARG 198 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 3ddaB1 ARG 198 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 3ddaB1 ALA 199 H 0.00 0.14 -0.16 -0.55 8.40 7.83 3ddaB1 ALA 199 HA 0.00 0.25 0.71 -0.75 4.34 4.55 3ddaB1 ALA 199 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.30 3ddaB1 THR 200 H 0.00 0.16 0.13 -0.55 8.28 8.02 3ddaB1 THR 200 HA 0.00 0.17 0.41 -0.75 4.39 4.21 3ddaB1 THR 200 HB 0.00 0.06 0.10 -0.04 4.32 4.44 3ddaB1 THR 200 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 3ddaB1 LYS 201 H 0.00 -0.05 -0.34 -0.55 8.42 7.48 3ddaB1 LYS 201 HA 0.00 0.05 0.20 -0.75 4.32 3.82 3ddaB1 LYS 201 HB2 0.00 0.18 0.22 -0.04 1.87 2.24 3ddaB1 LYS 201 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 3ddaB1 LYS 201 HG2 0.00 0.11 -0.05 -0.04 1.46 1.47 3ddaB1 LYS 201 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 3ddaB1 LYS 201 HD2 0.00 -0.03 0.05 -0.04 1.69 1.68 3ddaB1 LYS 201 HD3 0.00 -0.05 0.02 -0.04 1.68 1.62 3ddaB1 LYS 201 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3ddaB1 LYS 201 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3ddaB1 MET 202 H 0.00 0.04 -0.12 -0.55 8.47 7.84 3ddaB1 MET 202 HA 0.00 0.28 0.66 -0.75 4.52 4.71 3ddaB1 MET 202 HB2 0.00 0.01 0.03 -0.04 2.15 2.14 3ddaB1 MET 202 HB3 0.00 0.06 0.02 -0.04 2.03 2.07 3ddaB1 MET 202 HG2 0.00 -0.08 -0.51 -0.04 2.63 1.99 3ddaB1 MET 202 HG3 0.00 0.01 -0.12 -0.04 2.56 2.41 3ddaB1 MET 202 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04