============================================================================= 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 ============================================================================= 3ddbB1 ARG 197 HA 0.00 -0.11 0.22 -0.75 4.34 3.70 3ddbB1 ARG 197 HB2 0.00 -0.02 0.03 -0.04 1.90 1.88 3ddbB1 ARG 197 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 3ddbB1 ARG 197 HG2 0.00 -0.04 -0.07 -0.04 1.67 1.53 3ddbB1 ARG 197 HG3 0.00 -0.03 0.03 -0.04 1.67 1.62 3ddbB1 ARG 197 HD2 0.00 0.10 -0.03 -0.04 3.22 3.25 3ddbB1 ARG 197 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3ddbB1 ARG 198 H 0.00 0.07 0.09 -0.55 8.46 8.06 3ddbB1 ARG 198 HA 0.00 0.05 0.32 -0.75 4.34 3.96 3ddbB1 ARG 198 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 3ddbB1 ARG 198 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 3ddbB1 ARG 198 HG2 0.00 0.02 -0.15 -0.04 1.67 1.49 3ddbB1 ARG 198 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 3ddbB1 ARG 198 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3ddbB1 ARG 198 HD3 0.00 -0.01 0.01 -0.04 3.22 3.17 3ddbB1 ALA 199 H 0.00 0.17 -0.17 -0.55 8.40 7.86 3ddbB1 ALA 199 HA 0.00 0.11 0.45 -0.75 4.34 4.15 3ddbB1 ALA 199 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 3ddbB1 THR 200 H 0.00 0.08 0.11 -0.55 8.28 7.93 3ddbB1 THR 200 HA 0.00 0.18 0.51 -0.75 4.39 4.32 3ddbB1 THR 200 HB 0.00 -0.04 0.19 -0.04 4.32 4.43 3ddbB1 THR 200 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 3ddbB1 LYS 201 H 0.00 0.16 0.12 -0.55 8.42 8.14 3ddbB1 LYS 201 HA 0.00 0.14 0.37 -0.75 4.32 4.07 3ddbB1 LYS 201 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 3ddbB1 LYS 201 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 3ddbB1 LYS 201 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 3ddbB1 LYS 201 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 3ddbB1 LYS 201 HD2 0.00 0.06 -0.02 -0.04 1.69 1.69 3ddbB1 LYS 201 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 3ddbB1 LYS 201 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3ddbB1 LYS 201 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 3ddbB1 MET 202 H 0.00 -0.07 -0.74 -0.55 8.47 7.11 3ddbB1 MET 202 HA 0.00 0.21 0.50 -0.75 4.52 4.48 3ddbB1 MET 202 HB2 0.00 -0.02 0.00 -0.04 2.15 2.09 3ddbB1 MET 202 HB3 0.00 0.05 0.02 -0.04 2.03 2.05 3ddbB1 MET 202 HG2 0.00 -0.11 -0.10 -0.04 2.63 2.38 3ddbB1 MET 202 HG3 0.00 0.03 -0.03 -0.04 2.56 2.52 3ddbB1 MET 202 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03