============================================================================= 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 ============================================================================= 3n9pC1 LYS 23 HA 0.00 -0.01 0.21 -0.75 4.32 3.76 3n9pC1 LYS 23 HB2 0.00 -0.10 0.03 -0.04 1.87 1.76 3n9pC1 LYS 23 HB3 0.00 0.02 -0.03 -0.04 1.79 1.73 3n9pC1 LYS 23 HG2 0.00 0.01 0.03 -0.04 1.46 1.45 3n9pC1 LYS 23 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3n9pC1 LYS 23 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 3n9pC1 LYS 23 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 3n9pC1 LYS 23 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3n9pC1 LYS 23 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3n9pC1 ALA 24 H 0.00 0.12 -0.02 -0.55 8.40 7.95 3n9pC1 ALA 24 HA 0.00 0.08 0.37 -0.75 4.34 4.03 3n9pC1 ALA 24 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3n9pC1 ALA 25 H 0.00 0.23 -0.03 -0.55 8.40 8.05 3n9pC1 ALA 25 HA 0.00 0.20 0.87 -0.75 4.34 4.66 3n9pC1 ALA 25 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3n9pC1 ARG 26 H 0.00 0.44 0.01 -0.55 8.46 8.36 3n9pC1 ARG 26 HA 0.00 0.17 0.60 -0.75 4.34 4.35 3n9pC1 ARG 26 HB2 0.00 -0.10 -0.44 -0.04 1.90 1.33 3n9pC1 ARG 26 HB3 0.00 0.05 -0.07 -0.04 1.80 1.74 3n9pC1 ARG 26 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 3n9pC1 ARG 26 HG3 0.00 0.04 0.00 -0.04 1.67 1.67 3n9pC1 ARG 26 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 3n9pC1 ARG 26 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3n9pC1 SER 28 HA 0.00 -0.13 0.05 -0.75 4.49 3.66 3n9pC1 SER 28 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 3n9pC1 SER 28 HB3 0.00 -0.02 0.32 -0.04 3.93 4.19 3n9pC1 ALA 29 H 0.00 0.07 -0.05 -0.55 8.40 7.87 3n9pC1 ALA 29 HA 0.00 0.15 0.81 -0.75 4.34 4.55 3n9pC1 ALA 29 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 3n9pC1 PRO 30 HA 0.00 0.05 0.39 -0.51 4.44 4.37 3n9pC1 PRO 30 HB2 0.00 -0.08 0.00 -0.04 2.28 2.16 3n9pC1 PRO 30 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 3n9pC1 PRO 30 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 3n9pC1 PRO 30 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 3n9pC1 PRO 30 HD2 0.00 0.14 0.13 -0.04 3.68 3.91 3n9pC1 PRO 30 HD3 0.00 0.16 -0.12 -0.04 3.65 3.65 3n9pC1 ALA 31 H 0.00 0.18 0.09 -0.55 8.40 8.13 3n9pC1 ALA 31 HA 0.00 0.25 0.53 -0.75 4.34 4.37 3n9pC1 ALA 31 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3n9pC1 SER 32 H 0.00 0.03 0.01 -0.55 8.46 7.96 3n9pC1 SER 32 HA 0.00 0.51 -0.79 -0.75 4.49 3.45 3n9pC1 SER 32 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 3n9pC1 SER 32 HB3 0.00 0.04 0.01 -0.04 3.93 3.94