============================================================================= 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 ============================================================================= 2x4yP1 ALA 25 HA 0.00 0.04 0.18 -0.75 4.34 3.81 2x4yP1 ALA 25 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2x4yP1 ARG 26 H 0.00 0.11 0.11 -0.55 8.46 8.12 2x4yP1 ARG 26 HA 0.00 0.13 0.57 -0.75 4.34 4.28 2x4yP1 ARG 26 HB2 0.00 -0.00 0.11 -0.04 1.90 1.97 2x4yP1 ARG 26 HB3 0.00 -0.05 0.13 -0.04 1.80 1.84 2x4yP1 ARG 26 HG2 0.00 0.03 -0.24 -0.04 1.67 1.42 2x4yP1 ARG 26 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 2x4yP1 ARG 26 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 2x4yP1 ARG 26 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2x4yP1 LYS 27 H 0.00 0.05 -0.04 -0.55 8.42 7.87 2x4yP1 LYS 27 HA 0.00 0.10 0.41 -0.75 4.32 4.08 2x4yP1 LYS 27 HB2 0.00 -0.05 0.09 -0.04 1.87 1.86 2x4yP1 LYS 27 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2x4yP1 LYS 27 HG2 0.00 0.03 0.05 -0.04 1.46 1.49 2x4yP1 LYS 27 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.37 2x4yP1 LYS 27 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.49 2x4yP1 LYS 27 HD3 0.00 0.10 -0.54 -0.04 1.68 1.20 2x4yP1 LYS 27 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2x4yP1 LYS 27 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2x4yP1 SER 28 H 0.00 0.12 -0.48 -0.55 8.46 7.55 2x4yP1 SER 28 HA 0.00 0.02 0.24 -0.75 4.49 3.99 2x4yP1 SER 28 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 2x4yP1 SER 28 HB3 0.00 0.12 0.03 -0.04 3.93 4.03 2x4yP1 ALA 29 H 0.00 0.20 -0.42 -0.55 8.40 7.64 2x4yP1 ALA 29 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 2x4yP1 ALA 29 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2x4yP1 PRO 30 HA 0.00 -0.01 0.48 -0.51 4.44 4.40 2x4yP1 PRO 30 HB2 0.00 0.06 0.00 -0.04 2.28 2.30 2x4yP1 PRO 30 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2x4yP1 PRO 30 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2x4yP1 PRO 30 HG3 0.00 0.02 0.12 -0.04 2.03 2.14 2x4yP1 PRO 30 HD2 0.00 0.06 0.19 -0.04 3.68 3.88 2x4yP1 PRO 30 HD3 0.00 0.12 0.23 -0.04 3.65 3.97 2x4yP1 ALA 31 H 0.00 0.03 0.18 -0.55 8.40 8.07 2x4yP1 ALA 31 HA 0.00 0.07 0.49 -0.75 4.34 4.15 2x4yP1 ALA 31 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 2x4yP1 THR 32 H 0.00 0.15 0.22 -0.55 8.28 8.10 2x4yP1 THR 32 HA 0.00 0.19 0.97 -0.75 4.39 4.79 2x4yP1 THR 32 HB 0.00 -0.05 0.11 -0.04 4.32 4.34 2x4yP1 THR 32 HG23 0.00 0.04 -0.13 -0.04 1.22 1.08 2x4yP1 GLY 33 H 0.00 0.10 0.10 -0.55 8.43 8.08 2x4yP1 GLY 33 HA2 0.00 0.11 0.50 -0.51 4.01 4.11 2x4yP1 GLY 33 HA3 0.00 -0.03 0.36 -0.51 4.01 3.84 2x4yP1 GLY 34 H 0.00 0.07 0.10 -0.55 8.43 8.05 2x4yP1 GLY 34 HA2 0.00 0.15 0.55 -0.51 4.01 4.19 2x4yP1 GLY 34 HA3 0.00 0.04 0.39 -0.51 4.01 3.93 2x4yP1 VAL 35 H 0.00 0.08 0.09 -0.55 8.24 7.86 2x4yP1 VAL 35 HA 0.00 0.18 0.56 -0.75 4.13 4.11 2x4yP1 VAL 35 HB 0.00 0.00 0.10 -0.04 2.12 2.18 2x4yP1 VAL 35 HG13 0.00 0.02 0.05 -0.04 0.97 0.99 2x4yP1 VAL 35 HG23 0.00 0.00 0.04 -0.04 0.95 0.95 2x4yP1 LYS 37 HA 0.00 -0.02 -0.06 -0.75 4.32 3.48 2x4yP1 LYS 37 HB2 0.00 0.00 0.22 -0.04 1.87 2.05 2x4yP1 LYS 37 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2x4yP1 LYS 37 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 2x4yP1 LYS 37 HG3 0.00 0.10 -0.80 -0.04 1.46 0.72 2x4yP1 LYS 37 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2x4yP1 LYS 37 HD3 0.00 -0.00 0.11 -0.04 1.68 1.75 2x4yP1 LYS 37 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2x4yP1 LYS 37 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94