============================================================================= 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 12 0.840 -8.237 3.183 -4.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i28A12 GLY 1 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.70 2i28A12 GLY 1 HA3 -0.01 -0.00 0.20 -0.51 4.01 3.68 2i28A12 CYS 2 H -0.02 0.22 0.09 -0.55 8.50 8.25 2i28A12 CYS 2 HA -0.01 0.13 0.72 -0.75 4.58 4.67 2i28A12 CYS 2 HB2 -0.02 -0.00 0.12 -0.04 2.97 3.03 2i28A12 CYS 2 HB3 -0.02 0.28 0.11 -0.04 2.97 3.30 2i28A12 CYS 3 H -0.02 0.08 -0.48 -0.55 8.50 7.53 2i28A12 CYS 3 HA -0.04 0.20 0.88 -0.75 4.58 4.87 2i28A12 CYS 3 HB2 -0.04 -0.01 -0.03 -0.04 2.97 2.85 2i28A12 CYS 3 HB3 -0.05 0.05 0.10 -0.04 2.97 3.03 2i28A12 SER 4 H -0.01 0.05 -0.20 -0.55 8.46 7.75 2i28A12 SER 4 HA -0.01 0.24 0.88 -0.75 4.49 4.85 2i28A12 SER 4 HB2 -0.01 0.01 0.01 -0.04 3.95 3.93 2i28A12 SER 4 HB3 -0.01 -0.00 -0.06 -0.04 3.93 3.82 2i28A12 THR 5 H -0.01 0.05 0.05 -0.55 8.28 7.83 2i28A12 THR 5 HA -0.00 0.23 0.74 -0.75 4.39 4.61 2i28A12 THR 5 HB -0.00 0.07 0.11 -0.04 4.32 4.45 2i28A12 THR 5 HG23 -0.00 0.07 0.17 -0.04 1.22 1.41 2i28A12 PRO 6 HA 0.01 0.07 0.23 -0.51 4.44 4.24 2i28A12 PRO 6 HB2 0.00 0.04 0.03 -0.04 2.28 2.32 2i28A12 PRO 6 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 2i28A12 PRO 6 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2i28A12 PRO 6 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2i28A12 PRO 6 HD2 0.00 0.06 0.24 -0.04 3.68 3.95 2i28A12 PRO 6 HD3 0.00 0.43 0.35 -0.04 3.65 4.38 2i28A12 PRO 7 HA 0.01 0.07 0.33 -0.51 4.44 4.34 2i28A12 PRO 7 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2i28A12 PRO 7 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2i28A12 PRO 7 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 2i28A12 PRO 7 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2i28A12 PRO 7 HD2 0.00 -0.01 -0.20 -0.04 3.68 3.43 2i28A12 PRO 7 HD3 0.00 0.14 0.08 -0.04 3.65 3.83 2i28A12 CYS 8 H 0.00 0.23 -0.36 -0.55 8.50 7.82 2i28A12 CYS 8 HA 0.01 0.23 1.05 -0.75 4.58 5.11 2i28A12 CYS 8 HB2 0.00 0.03 0.11 -0.04 2.97 3.08 2i28A12 CYS 8 HB3 0.00 -0.01 -0.03 -0.04 2.97 2.90 2i28A12 ALA 9 H 0.00 0.43 0.09 -0.55 8.40 8.38 2i28A12 ALA 9 HA -0.00 -0.06 0.52 -0.75 4.34 4.04 2i28A12 ALA 9 HB3 -0.00 0.07 -0.28 -0.04 1.41 1.15 2i28A12 VAL 10 H 0.02 0.34 -0.48 -0.55 8.24 7.57 2i28A12 VAL 10 HA 0.03 0.06 0.36 -0.75 4.13 3.82 2i28A12 VAL 10 HB 0.02 0.15 0.04 -0.04 2.12 2.28 2i28A12 VAL 10 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 2i28A12 VAL 10 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 2i28A12 LEU 11 H 0.04 0.15 -0.35 -0.55 8.37 7.66 2i28A12 LEU 11 HA 0.05 0.04 0.36 -0.75 4.35 4.04 2i28A12 LEU 11 HB2 0.06 -0.03 0.10 -0.04 1.64 1.72 2i28A12 LEU 11 HB3 0.06 -0.00 -0.01 -0.04 1.64 1.64 2i28A12 LEU 11 HG 0.03 -0.03 0.08 -0.04 1.64 1.68 2i28A12 LEU 11 HD13 0.02 0.01 0.10 -0.04 0.93 1.01 2i28A12 LEU 11 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2i28A12 TYR 12 H 0.09 0.11 -0.23 -0.55 8.29 7.71 2i28A12 TYR 12 HA 0.00 0.13 0.28 -0.75 4.56 4.22 2i28A12 TYR 12 HB2 0.00 0.35 0.15 -0.04 3.06 3.52 2i28A12 TYR 12 HB3 0.00 -0.08 -0.01 -0.04 2.98 2.85 2i28A12 TYR 12 HD2 0.00 0.03 0.06 -0.04 7.15 7.20 2i28A12 TYR 12 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 2i28A12 CYS 13 H 0.01 0.24 0.09 -0.55 8.50 8.29 2i28A12 CYS 13 HA -0.04 0.35 0.20 -0.75 4.58 4.34 2i28A12 CYS 13 HB2 -0.17 0.31 0.07 -0.04 2.97 3.14 2i28A12 CYS 13 HB3 -0.08 -0.12 -0.07 -0.04 2.97 2.66