============================================================================= 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 11 0.840 123.339 84.152 -14.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf5P1 PRO 25 HA -0.01 -0.14 0.20 -0.51 4.44 3.98 1xf5P1 PRO 25 HB2 -0.00 -0.03 -0.35 -0.04 2.28 1.86 1xf5P1 PRO 25 HB3 -0.01 -0.01 -0.15 -0.04 2.02 1.81 1xf5P1 PRO 25 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1xf5P1 PRO 25 HG3 0.02 -0.00 -0.03 -0.04 2.03 1.97 1xf5P1 PRO 25 HD2 0.02 0.02 0.01 -0.04 3.68 3.69 1xf5P1 PRO 25 HD3 0.02 0.04 -0.03 -0.04 3.65 3.64 1xf5P1 GLY 26 H -0.02 0.31 -0.20 -0.55 8.43 7.97 1xf5P1 GLY 26 HA2 -0.01 0.10 0.62 -0.51 4.01 4.21 1xf5P1 GLY 26 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1xf5P1 GLY 27 H -0.01 0.24 -0.11 -0.55 8.43 8.00 1xf5P1 GLY 27 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 1xf5P1 GLY 27 HA3 -0.03 0.15 0.47 -0.51 4.01 4.09 1xf5P1 GLY 28 H -0.01 0.08 0.09 -0.55 8.43 8.04 1xf5P1 GLY 28 HA2 -0.00 0.19 0.69 -0.51 4.01 4.38 1xf5P1 GLY 28 HA3 -0.00 0.00 0.32 -0.51 4.01 3.82 1xf5P1 GLN 29 H -0.01 0.05 0.09 -0.55 8.47 8.06 1xf5P1 GLN 29 HA 0.00 0.13 0.66 -0.75 4.36 4.40 1xf5P1 GLN 29 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.26 1xf5P1 GLN 29 HB3 0.00 0.05 0.02 -0.04 2.02 2.06 1xf5P1 GLN 29 HG2 0.00 0.04 -0.04 -0.04 2.40 2.37 1xf5P1 GLN 29 HG3 -0.00 -0.08 0.08 -0.04 2.39 2.35 1xf5P1 GLN 29 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1xf5P1 GLN 29 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1xf5P1 ILE 30 H 0.01 0.24 0.15 -0.55 8.25 8.11 1xf5P1 ILE 30 HA 0.00 0.19 0.85 -0.75 4.18 4.47 1xf5P1 ILE 30 HB 0.04 -0.02 -0.07 -0.04 1.89 1.81 1xf5P1 ILE 30 HG12 0.01 0.11 -0.48 -0.04 1.49 1.09 1xf5P1 ILE 30 HG13 0.02 0.04 -0.20 -0.04 1.21 1.04 1xf5P1 ILE 30 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 1xf5P1 ILE 30 HD13 -0.03 0.04 -0.37 -0.04 0.88 0.48 1xf5P1 VAL 31 H 0.07 0.25 0.06 -0.55 8.24 8.07 1xf5P1 VAL 31 HA 0.06 0.12 0.90 -0.75 4.13 4.46 1xf5P1 VAL 31 HB 0.06 0.01 0.12 -0.04 2.12 2.27 1xf5P1 VAL 31 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1xf5P1 VAL 31 HG23 0.02 0.00 -0.23 -0.04 0.95 0.71 1xf5P1 GLY 32 H 0.06 0.14 -0.03 -0.55 8.43 8.06 1xf5P1 GLY 32 HA2 -0.00 -0.00 0.41 -0.51 4.01 3.90 1xf5P1 GLY 32 HA3 0.04 0.26 0.93 -0.51 4.01 4.73 1xf5P1 GLY 33 H -0.03 0.18 0.15 -0.55 8.43 8.19 1xf5P1 GLY 33 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 1xf5P1 GLY 33 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 1xf5P1 VAL 34 H -0.20 -0.01 -0.43 -0.55 8.24 7.05 1xf5P1 VAL 34 HA -0.13 0.08 0.30 -0.75 4.13 3.63 1xf5P1 VAL 34 HB -0.23 -0.06 0.06 -0.04 2.12 1.84 1xf5P1 VAL 34 HG13 -0.99 -0.01 -0.13 -0.04 0.97 -0.20 1xf5P1 VAL 34 HG23 -0.18 0.01 -0.00 -0.04 0.95 0.74 1xf5P1 TYR 35 H -0.15 0.29 -0.44 -0.55 8.29 7.45 1xf5P1 TYR 35 HA 0.00 0.13 0.65 -0.75 4.56 4.59 1xf5P1 TYR 35 HB2 0.00 0.01 -0.03 -0.04 3.06 3.00 1xf5P1 TYR 35 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 1xf5P1 TYR 35 HD2 0.00 0.06 -0.09 -0.04 7.15 7.07 1xf5P1 TYR 35 HE2 0.00 0.06 0.03 -0.04 6.85 6.90 1xf5P1 LEU 36 H 0.08 0.00 -0.08 -0.55 8.37 7.83 1xf5P1 LEU 36 HA 0.06 -0.01 0.34 -0.75 4.35 3.99 1xf5P1 LEU 36 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 1xf5P1 LEU 36 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 1xf5P1 LEU 36 HG 0.06 -0.04 -0.03 -0.04 1.64 1.60 1xf5P1 LEU 36 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1xf5P1 LEU 36 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1xf5P1 LEU 37 H 0.03 0.17 0.19 -0.55 8.37 8.21 1xf5P1 LEU 37 HA 0.02 0.20 0.92 -0.75 4.35 4.73 1xf5P1 LEU 37 HB2 0.02 0.07 0.03 -0.04 1.64 1.72 1xf5P1 LEU 37 HB3 0.02 -0.05 0.09 -0.04 1.64 1.65 1xf5P1 LEU 37 HG 0.04 0.19 -0.16 -0.04 1.64 1.67 1xf5P1 LEU 37 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 1xf5P1 LEU 37 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1xf5P1 PRO 38 HA 0.01 -0.01 0.32 -0.51 4.44 4.24 1xf5P1 PRO 38 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 1xf5P1 PRO 38 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1xf5P1 PRO 38 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1xf5P1 PRO 38 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1xf5P1 PRO 38 HD2 0.01 0.10 0.14 -0.04 3.68 3.88 1xf5P1 PRO 38 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 1xf5P1 ARG 39 H 0.01 0.03 0.17 -0.55 8.46 8.11 1xf5P1 ARG 39 HA 0.01 0.14 0.52 -0.75 4.34 4.25 1xf5P1 ARG 39 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 1xf5P1 ARG 39 HB3 0.01 0.04 0.10 -0.04 1.80 1.90 1xf5P1 ARG 39 HG2 0.00 -0.03 0.12 -0.04 1.67 1.73 1xf5P1 ARG 39 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1xf5P1 ARG 39 HD2 0.01 -0.20 0.21 -0.04 3.22 3.20 1xf5P1 ARG 39 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 1xf5P1 ARG 40 H 0.00 -0.03 -0.06 -0.55 8.46 7.82 1xf5P1 ARG 40 HA 0.00 0.01 0.12 -0.75 4.34 3.72 1xf5P1 ARG 40 HB2 0.00 -0.04 -0.17 -0.04 1.90 1.66 1xf5P1 ARG 40 HB3 0.00 0.19 -0.25 -0.04 1.80 1.71 1xf5P1 ARG 40 HG2 0.00 0.02 -0.04 -0.04 1.67 1.62 1xf5P1 ARG 40 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 1xf5P1 ARG 40 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1xf5P1 ARG 40 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17