============================================================================= 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 14 0.840 -5.445 27.997 25.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh3C1 LEU 1 HA 0.00 -0.05 0.22 -0.75 4.35 3.77 1xh3C1 LEU 1 HB2 0.00 -0.06 0.05 -0.04 1.64 1.59 1xh3C1 LEU 1 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 1xh3C1 LEU 1 HG 0.00 0.24 -0.19 -0.04 1.64 1.66 1xh3C1 LEU 1 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 1xh3C1 LEU 1 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 1xh3C1 PRO 2 HA 0.00 0.08 0.42 -0.51 4.44 4.43 1xh3C1 PRO 2 HB2 0.01 0.07 0.06 -0.04 2.28 2.37 1xh3C1 PRO 2 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1xh3C1 PRO 2 HG2 0.00 0.05 -0.06 -0.04 2.03 1.97 1xh3C1 PRO 2 HG3 0.01 -0.00 0.04 -0.04 2.03 2.03 1xh3C1 PRO 2 HD2 0.00 0.07 0.13 -0.04 3.68 3.84 1xh3C1 PRO 2 HD3 0.00 0.09 0.14 -0.04 3.65 3.85 1xh3C1 ALA 3 H 0.01 0.06 0.16 -0.55 8.40 8.07 1xh3C1 ALA 3 HA 0.00 0.13 0.48 -0.75 4.34 4.19 1xh3C1 ALA 3 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 1xh3C1 VAL 4 H -0.00 0.23 0.14 -0.55 8.24 8.06 1xh3C1 VAL 4 HA 0.00 0.12 0.71 -0.75 4.13 4.20 1xh3C1 VAL 4 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1xh3C1 VAL 4 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1xh3C1 VAL 4 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1xh3C1 VAL 5 H -0.00 0.17 0.08 -0.55 8.24 7.94 1xh3C1 VAL 5 HA -0.01 0.15 0.71 -0.75 4.13 4.22 1xh3C1 VAL 5 HB -0.01 0.03 -0.03 -0.04 2.12 2.06 1xh3C1 VAL 5 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 1xh3C1 VAL 5 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.73 1xh3C1 GLY 6 H -0.01 0.07 0.02 -0.55 8.43 7.96 1xh3C1 GLY 6 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 1xh3C1 GLY 6 HA3 -0.01 0.17 -0.09 -0.51 4.01 3.57 1xh3C1 LEU 7 H -0.01 0.11 0.13 -0.55 8.37 8.06 1xh3C1 LEU 7 HA -0.00 0.10 0.51 -0.75 4.35 4.20 1xh3C1 LEU 7 HB2 -0.00 -0.11 0.14 -0.04 1.64 1.62 1xh3C1 LEU 7 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 1xh3C1 LEU 7 HG -0.01 -0.02 0.11 -0.04 1.64 1.68 1xh3C1 LEU 7 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1xh3C1 LEU 7 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 1xh3C1 SER 8 H -0.00 0.02 -0.04 -0.55 8.46 7.89 1xh3C1 SER 8 HA 0.00 0.28 0.52 -0.75 4.49 4.54 1xh3C1 SER 8 HB2 0.00 0.17 -0.04 -0.04 3.95 4.04 1xh3C1 SER 8 HB3 0.00 -0.13 -0.01 -0.04 3.93 3.75 1xh3C1 PRO 9 HA 0.01 0.14 0.57 -0.51 4.44 4.65 1xh3C1 PRO 9 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1xh3C1 PRO 9 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1xh3C1 PRO 9 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 1xh3C1 PRO 9 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1xh3C1 PRO 9 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 1xh3C1 PRO 9 HD3 0.00 0.21 0.06 -0.04 3.65 3.88 1xh3C1 GLY 10 H 0.01 0.11 -0.22 -0.55 8.43 7.78 1xh3C1 GLY 10 HA2 0.01 0.10 0.33 -0.51 4.01 3.95 1xh3C1 GLY 10 HA3 0.01 0.04 0.25 -0.51 4.01 3.79 1xh3C1 GLU 11 H 0.00 0.04 -0.21 -0.55 8.60 7.89 1xh3C1 GLU 11 HA -0.00 0.16 0.44 -0.75 4.29 4.12 1xh3C1 GLU 11 HB2 -0.00 -0.28 0.21 -0.04 2.09 1.98 1xh3C1 GLU 11 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1xh3C1 GLU 11 HG2 -0.01 -0.05 0.11 -0.04 2.34 2.35 1xh3C1 GLU 11 HG3 -0.01 0.10 0.12 -0.04 2.34 2.51 1xh3C1 GLN 12 H 0.00 0.33 -0.47 -0.55 8.47 7.79 1xh3C1 GLN 12 HA -0.02 0.04 0.59 -0.75 4.36 4.22 1xh3C1 GLN 12 HB2 0.02 0.20 0.08 -0.04 2.15 2.41 1xh3C1 GLN 12 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1xh3C1 GLN 12 HG2 -0.00 -0.12 -0.14 -0.04 2.40 2.10 1xh3C1 GLN 12 HG3 -0.00 -0.04 -0.20 -0.04 2.39 2.12 1xh3C1 GLN 12 HE21 0.01 -0.10 -0.02 -0.04 6.97 6.81 1xh3C1 GLN 12 HE22 0.00 0.77 0.06 -0.04 7.69 8.48 1xh3C1 GLU 13 H 0.02 0.36 -0.25 -0.55 8.60 8.18 1xh3C1 GLU 13 HA 0.12 -0.05 0.39 -0.75 4.29 4.01 1xh3C1 GLU 13 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1xh3C1 GLU 13 HB3 0.07 0.09 -0.01 -0.04 1.99 2.10 1xh3C1 GLU 13 HG2 0.05 -0.06 0.02 -0.04 2.34 2.32 1xh3C1 GLU 13 HG3 0.03 0.05 0.09 -0.04 2.34 2.47 1xh3C1 TYR 14 H 0.39 0.04 0.09 -0.55 8.29 8.25 1xh3C1 TYR 14 HA 0.00 0.18 0.45 -0.75 4.56 4.44 1xh3C1 TYR 14 HB2 0.00 -0.02 0.11 -0.04 3.06 3.10 1xh3C1 TYR 14 HB3 0.00 0.01 0.08 -0.04 2.98 3.02 1xh3C1 TYR 14 HD2 0.00 -0.02 0.05 -0.04 7.15 7.14 1xh3C1 TYR 14 HE2 0.00 0.00 0.01 -0.04 6.85 6.82