============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 11 0.900 -42.720 23.590 42.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4yJ1 SER 28 HA 0.00 -0.05 0.18 -0.75 4.49 3.87 2x4yJ1 SER 28 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2x4yJ1 SER 28 HB3 0.00 -0.10 0.06 -0.04 3.93 3.85 2x4yJ1 ALA 29 H 0.00 0.05 0.07 -0.55 8.40 7.97 2x4yJ1 ALA 29 HA 0.00 0.03 0.56 -0.75 4.34 4.18 2x4yJ1 ALA 29 HB3 0.00 -0.01 0.07 -0.04 1.41 1.42 2x4yJ1 PRO 30 HA 0.00 -0.00 0.45 -0.51 4.44 4.37 2x4yJ1 PRO 30 HB2 0.00 0.07 -0.04 -0.04 2.28 2.26 2x4yJ1 PRO 30 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2x4yJ1 PRO 30 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 2x4yJ1 PRO 30 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 2x4yJ1 PRO 30 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2x4yJ1 PRO 30 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 2x4yJ1 ALA 31 H 0.00 0.04 0.16 -0.55 8.40 8.05 2x4yJ1 ALA 31 HA 0.00 0.06 0.49 -0.75 4.34 4.14 2x4yJ1 ALA 31 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2x4yJ1 THR 32 H 0.00 0.15 0.22 -0.55 8.28 8.10 2x4yJ1 THR 32 HA 0.00 0.22 0.75 -0.75 4.39 4.61 2x4yJ1 THR 32 HB 0.00 -0.08 0.10 -0.04 4.32 4.30 2x4yJ1 THR 32 HG23 0.00 0.06 -0.13 -0.04 1.22 1.11 2x4yJ1 GLY 33 H 0.00 0.19 0.08 -0.55 8.43 8.16 2x4yJ1 GLY 33 HA2 0.00 0.17 0.51 -0.51 4.01 4.19 2x4yJ1 GLY 33 HA3 0.00 0.03 0.24 -0.51 4.01 3.78 2x4yJ1 GLY 34 H 0.00 0.02 -0.12 -0.55 8.43 7.78 2x4yJ1 GLY 34 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 2x4yJ1 GLY 34 HA3 0.00 0.16 0.37 -0.51 4.01 4.04 2x4yJ1 VAL 35 H 0.00 0.07 0.10 -0.55 8.24 7.86 2x4yJ1 VAL 35 HA 0.00 0.09 0.28 -0.75 4.13 3.75 2x4yJ1 VAL 35 HB 0.00 0.01 0.12 -0.04 2.12 2.21 2x4yJ1 VAL 35 HG13 0.00 0.02 0.03 -0.04 0.97 0.99 2x4yJ1 VAL 35 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2x4yJ1 LYS 37 HA 0.01 -0.10 0.05 -0.75 4.32 3.52 2x4yJ1 LYS 37 HB2 -0.00 0.04 0.04 -0.04 1.87 1.90 2x4yJ1 LYS 37 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 2x4yJ1 LYS 37 HG2 0.00 0.06 0.13 -0.04 1.46 1.61 2x4yJ1 LYS 37 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2x4yJ1 LYS 37 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2x4yJ1 LYS 37 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 2x4yJ1 LYS 37 HE2 -0.00 0.05 -0.00 -0.04 2.99 2.99 2x4yJ1 LYS 37 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2x4yJ1 PRO 38 HA 0.04 -0.02 0.30 -0.51 4.44 4.26 2x4yJ1 PRO 38 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2x4yJ1 PRO 38 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 2x4yJ1 PRO 38 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2x4yJ1 PRO 38 HG3 0.01 0.01 0.06 -0.04 2.03 2.08 2x4yJ1 PRO 38 HD2 0.00 0.10 0.13 -0.04 3.68 3.88 2x4yJ1 PRO 38 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 2x4yJ1 HIS 39 H 0.12 0.04 0.08 -0.55 8.41 8.11 2x4yJ1 HIS 39 HA 0.00 0.18 0.19 -0.75 4.63 4.24 2x4yJ1 HIS 39 HB2 0.00 0.03 0.10 -0.04 3.26 3.35 2x4yJ1 HIS 39 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 2x4yJ1 HIS 39 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 2x4yJ1 HIS 39 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70