============================================================================= 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. TYR 10 0.840 4.519 -1.240 8.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hd9A12 CYS 2 H 0.01 0.11 0.12 -0.55 8.50 8.18 1hd9A12 CYS 2 HA 0.01 0.01 0.46 -0.75 4.58 4.31 1hd9A12 CYS 2 HB2 0.01 -0.06 0.02 -0.04 2.97 2.89 1hd9A12 CYS 2 HB3 0.01 0.05 -0.09 -0.04 2.97 2.90 1hd9A12 THR 3 H -0.02 0.63 0.34 -0.55 8.28 8.67 1hd9A12 THR 3 HA -0.03 0.12 0.65 -0.75 4.39 4.38 1hd9A12 THR 3 HB -0.04 0.00 0.00 -0.04 4.32 4.24 1hd9A12 THR 3 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 1hd9A12 ALA 4 H -0.02 0.15 0.12 -0.55 8.40 8.11 1hd9A12 ALA 4 HA -0.01 0.18 0.57 -0.75 4.34 4.33 1hd9A12 ALA 4 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 1hd9A12 SER 5 H -0.01 0.36 -0.47 -0.55 8.46 7.78 1hd9A12 SER 5 HA -0.01 0.17 0.72 -0.75 4.49 4.61 1hd9A12 SER 5 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.88 1hd9A12 SER 5 HB3 -0.03 -0.07 -0.10 -0.04 3.93 3.70 1hd9A12 ILE 6 H -0.01 0.16 -0.01 -0.55 8.25 7.84 1hd9A12 ILE 6 HA -0.00 0.12 0.85 -0.75 4.18 4.40 1hd9A12 ILE 6 HB -0.00 -0.01 0.15 -0.04 1.89 1.99 1hd9A12 ILE 6 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.36 1hd9A12 ILE 6 HG13 -0.00 -0.02 -0.63 -0.04 1.21 0.52 1hd9A12 ILE 6 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1hd9A12 ILE 6 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 1hd9A12 PRO 7 HA 0.00 0.08 0.38 -0.51 4.44 4.39 1hd9A12 PRO 7 HB2 0.01 0.14 -0.01 -0.04 2.28 2.37 1hd9A12 PRO 7 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 1hd9A12 PRO 7 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1hd9A12 PRO 7 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 1hd9A12 PRO 7 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1hd9A12 PRO 7 HD3 0.00 0.07 0.21 -0.04 3.65 3.89 1hd9A12 PRO 8 HA -0.00 -0.03 0.48 -0.51 4.44 4.38 1hd9A12 PRO 8 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.17 1hd9A12 PRO 8 HB3 0.00 0.11 0.14 -0.04 2.02 2.23 1hd9A12 PRO 8 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 1hd9A12 PRO 8 HG3 0.00 0.08 0.14 -0.04 2.03 2.21 1hd9A12 PRO 8 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1hd9A12 PRO 8 HD3 0.00 0.06 0.28 -0.04 3.65 3.95 1hd9A12 GLN 9 H -0.01 0.16 0.26 -0.55 8.47 8.33 1hd9A12 GLN 9 HA 0.03 0.24 0.92 -0.75 4.36 4.80 1hd9A12 GLN 9 HB2 -0.04 0.00 0.07 -0.04 2.15 2.14 1hd9A12 GLN 9 HB3 -0.09 -0.09 -0.02 -0.04 2.02 1.78 1hd9A12 GLN 9 HG2 0.03 -0.04 -0.05 -0.04 2.40 2.29 1hd9A12 GLN 9 HG3 0.05 0.11 0.01 -0.04 2.39 2.51 1hd9A12 GLN 9 HE21 -0.00 0.16 -0.14 -0.04 6.97 6.94 1hd9A12 GLN 9 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1hd9A12 CYS 10 H 0.10 0.26 0.07 -0.55 8.50 8.39 1hd9A12 CYS 10 HA 0.06 0.06 0.91 -0.75 4.58 4.87 1hd9A12 CYS 10 HB2 0.05 0.01 0.13 -0.04 2.97 3.13 1hd9A12 CYS 10 HB3 0.05 0.08 0.03 -0.04 2.97 3.08 1hd9A12 TYR 11 H 0.17 0.09 -0.01 -0.55 8.29 8.00 1hd9A12 TYR 11 HA 0.00 0.22 0.57 -0.75 4.56 4.61 1hd9A12 TYR 11 HB2 0.00 -0.01 0.06 -0.04 3.06 3.07 1hd9A12 TYR 11 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 1hd9A12 TYR 11 HD2 0.00 -0.03 -0.23 -0.04 7.15 6.85 1hd9A12 TYR 11 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78