============================================================================= 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 10 0.900 7.392 -42.491 -43.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4yL1 ALA 29 HA -0.00 -0.03 0.22 -0.75 4.34 3.77 2x4yL1 ALA 29 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 2x4yL1 PRO 30 HA -0.00 -0.06 0.34 -0.51 4.44 4.22 2x4yL1 PRO 30 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 2x4yL1 PRO 30 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2x4yL1 PRO 30 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2x4yL1 PRO 30 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2x4yL1 PRO 30 HD2 -0.00 0.07 0.12 -0.04 3.68 3.83 2x4yL1 PRO 30 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2x4yL1 ALA 31 H -0.00 0.01 0.18 -0.55 8.40 8.05 2x4yL1 ALA 31 HA -0.00 0.10 0.62 -0.75 4.34 4.30 2x4yL1 ALA 31 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 2x4yL1 THR 32 H -0.00 0.17 0.22 -0.55 8.28 8.12 2x4yL1 THR 32 HA -0.00 0.18 0.92 -0.75 4.39 4.74 2x4yL1 THR 32 HB -0.00 -0.05 0.10 -0.04 4.32 4.33 2x4yL1 THR 32 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.05 2x4yL1 GLY 33 H -0.00 0.10 0.10 -0.55 8.43 8.08 2x4yL1 GLY 33 HA2 -0.00 0.13 0.66 -0.51 4.01 4.29 2x4yL1 GLY 33 HA3 -0.00 0.00 0.39 -0.51 4.01 3.89 2x4yL1 GLY 34 H -0.00 0.10 0.11 -0.55 8.43 8.09 2x4yL1 GLY 34 HA2 -0.00 0.19 0.78 -0.51 4.01 4.47 2x4yL1 GLY 34 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 2x4yL1 VAL 35 H 0.00 0.10 0.09 -0.55 8.24 7.87 2x4yL1 VAL 35 HA -0.00 0.15 0.47 -0.75 4.13 3.99 2x4yL1 VAL 35 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2x4yL1 VAL 35 HG13 0.00 0.02 0.04 -0.04 0.97 0.98 2x4yL1 VAL 35 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 2x4yL1 LYS 37 HA -0.04 -0.04 0.25 -0.75 4.32 3.74 2x4yL1 LYS 37 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 2x4yL1 LYS 37 HB3 0.00 -0.16 -0.03 -0.04 1.79 1.57 2x4yL1 LYS 37 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.30 2x4yL1 LYS 37 HG3 -0.00 -0.01 -0.70 -0.04 1.46 0.71 2x4yL1 LYS 37 HD2 0.01 0.10 -0.06 -0.04 1.69 1.70 2x4yL1 LYS 37 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 2x4yL1 LYS 37 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2x4yL1 LYS 37 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.84 2x4yL1 PRO 38 HA -0.14 0.14 0.51 -0.51 4.44 4.44 2x4yL1 PRO 38 HB2 -0.63 0.02 -0.03 -0.04 2.28 1.60 2x4yL1 PRO 38 HB3 -0.20 0.03 0.10 -0.04 2.02 1.91 2x4yL1 PRO 38 HG2 -0.33 0.01 0.05 -0.04 2.03 1.73 2x4yL1 PRO 38 HG3 -0.14 0.04 0.07 -0.04 2.03 1.97 2x4yL1 PRO 38 HD2 -0.12 0.01 0.17 -0.04 3.68 3.69 2x4yL1 PRO 38 HD3 -0.08 0.15 0.19 -0.04 3.65 3.88 2x4yL1 HIS 39 H -0.15 0.05 -0.25 -0.55 8.41 7.51 2x4yL1 HIS 39 HA 0.00 0.24 0.65 -0.75 4.63 4.76 2x4yL1 HIS 39 HB2 0.00 0.01 0.02 -0.04 3.26 3.25 2x4yL1 HIS 39 HB3 0.00 0.02 0.03 -0.04 3.20 3.20 2x4yL1 HIS 39 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 2x4yL1 HIS 39 HE1 0.00 0.01 -0.06 -0.04 7.75 7.65