============================================================================= 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 ============================================================================= 2deyA1 SER 1 HA 0.00 -0.09 0.20 -0.75 4.49 3.85 2deyA1 SER 1 HB2 0.00 0.06 -0.11 -0.04 3.95 3.86 2deyA1 SER 1 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2deyA1 GLY 2 H 0.00 0.11 0.07 -0.55 8.43 8.06 2deyA1 GLY 2 HA2 0.00 0.06 0.61 -0.51 4.01 4.18 2deyA1 GLY 2 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 2deyA1 ARG 3 H 0.00 0.15 0.18 -0.55 8.46 8.24 2deyA1 ARG 3 HA 0.00 0.13 0.27 -0.75 4.34 3.98 2deyA1 ARG 3 HB2 0.00 0.04 0.14 -0.04 1.90 2.04 2deyA1 ARG 3 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 2deyA1 ARG 3 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 2deyA1 ARG 3 HG3 0.00 0.02 0.04 -0.04 1.67 1.70 2deyA1 ARG 3 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2deyA1 ARG 3 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2deyA1 GLY 4 H 0.00 -0.01 -0.21 -0.55 8.43 7.66 2deyA1 GLY 4 HA2 0.00 0.12 0.32 -0.51 4.01 3.94 2deyA1 GLY 4 HA3 0.00 -0.01 0.23 -0.51 4.01 3.72 2deyA1 LYS 5 H 0.00 0.05 -0.32 -0.55 8.42 7.59 2deyA1 LYS 5 HA 0.00 0.24 0.63 -0.75 4.32 4.44 2deyA1 LYS 5 HB2 0.00 -0.07 -0.07 -0.04 1.87 1.69 2deyA1 LYS 5 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 2deyA1 LYS 5 HG2 0.00 0.14 -0.04 -0.04 1.46 1.51 2deyA1 LYS 5 HG3 0.00 -0.05 -0.26 -0.04 1.46 1.11 2deyA1 LYS 5 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2deyA1 LYS 5 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2deyA1 LYS 5 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 2deyA1 LYS 5 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91