============================================================================= 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 ============================================================================= 2d0nD1 PRO 233 HA 0.00 -0.10 0.22 -0.51 4.44 4.06 2d0nD1 PRO 233 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 2d0nD1 PRO 233 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 2d0nD1 PRO 233 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2d0nD1 PRO 233 HG3 0.00 0.00 0.04 -0.04 2.03 2.03 2d0nD1 PRO 233 HD2 0.00 0.01 0.06 -0.04 3.68 3.70 2d0nD1 PRO 233 HD3 0.00 0.01 0.04 -0.04 3.65 3.66 2d0nD1 SER 234 H 0.00 0.14 0.07 -0.55 8.46 8.12 2d0nD1 SER 234 HA 0.00 0.02 0.29 -0.75 4.49 4.05 2d0nD1 SER 234 HB2 0.00 -0.08 -0.50 -0.04 3.95 3.33 2d0nD1 SER 234 HB3 0.00 0.42 0.31 -0.04 3.93 4.62 2d0nD1 ILE 235 H 0.00 0.05 -0.42 -0.55 8.25 7.33 2d0nD1 ILE 235 HA 0.00 -0.01 0.29 -0.75 4.18 3.70 2d0nD1 ILE 235 HB 0.00 0.05 -0.04 -0.04 1.89 1.86 2d0nD1 ILE 235 HG12 0.00 0.04 -0.00 -0.04 1.49 1.49 2d0nD1 ILE 235 HG13 0.00 -0.11 -0.04 -0.04 1.21 1.02 2d0nD1 ILE 235 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 2d0nD1 ILE 235 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 2d0nD1 ASP 236 H 0.00 0.16 0.01 -0.55 8.40 8.03 2d0nD1 ASP 236 HA 0.00 0.23 0.94 -0.75 4.63 5.05 2d0nD1 ASP 236 HB2 0.00 0.11 -0.09 -0.04 2.71 2.69 2d0nD1 ASP 236 HB3 0.00 0.01 0.15 -0.04 2.70 2.81 2d0nD1 ARG 237 H 0.00 0.27 0.15 -0.55 8.46 8.33 2d0nD1 ARG 237 HA 0.00 0.13 0.41 -0.75 4.34 4.13 2d0nD1 ARG 237 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 2d0nD1 ARG 237 HB3 0.00 0.04 0.14 -0.04 1.80 1.95 2d0nD1 ARG 237 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 2d0nD1 ARG 237 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 2d0nD1 ARG 237 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2d0nD1 ARG 237 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 2d0nD1 SER 238 H 0.00 0.01 -0.42 -0.55 8.46 7.50 2d0nD1 SER 238 HA 0.00 0.13 0.35 -0.75 4.49 4.21 2d0nD1 SER 238 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2d0nD1 SER 238 HB3 0.00 -0.04 0.07 -0.04 3.93 3.91 2d0nD1 THR 239 H 0.00 0.18 -0.31 -0.55 8.28 7.60 2d0nD1 THR 239 HA 0.00 0.19 0.79 -0.75 4.39 4.61 2d0nD1 THR 239 HB 0.00 -0.01 0.11 -0.04 4.32 4.37 2d0nD1 THR 239 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 2d0nD1 LYS 240 H 0.00 0.31 -0.29 -0.55 8.42 7.88 2d0nD1 LYS 240 HA 0.00 0.02 0.47 -0.75 4.32 4.05 2d0nD1 LYS 240 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 2d0nD1 LYS 240 HB3 0.00 0.05 0.02 -0.04 1.79 1.81 2d0nD1 LYS 240 HG2 0.00 -0.08 0.05 -0.04 1.46 1.39 2d0nD1 LYS 240 HG3 0.00 0.28 0.22 -0.04 1.46 1.92 2d0nD1 LYS 240 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 2d0nD1 LYS 240 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 2d0nD1 LYS 240 HE2 0.00 0.10 -0.02 -0.04 2.99 3.03 2d0nD1 LYS 240 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2d0nD1 PRO 241 HA 0.00 0.19 0.42 -0.51 4.44 4.54 2d0nD1 PRO 241 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 2d0nD1 PRO 241 HB3 0.00 0.04 0.07 -0.04 2.02 2.08 2d0nD1 PRO 241 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2d0nD1 PRO 241 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2d0nD1 PRO 241 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 2d0nD1 PRO 241 HD3 0.00 0.16 0.18 -0.04 3.65 3.95