============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 3 1.040 -7.411 -6.782 1.330 -99.200 -91.000 TRP6 3 1.020 -6.221 -6.082 3.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj1A2 SER 2 H -0.10 0.07 -0.06 -0.55 8.46 7.83 1aj1A2 SER 2 HA -0.14 0.00 0.16 -0.75 4.49 3.77 1aj1A2 SER 2 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.92 1aj1A2 SER 2 HB3 -0.06 0.02 0.07 -0.04 3.93 3.92 1aj1A2 GLY 3 H -0.34 0.26 0.06 -0.55 8.43 7.86 1aj1A2 GLY 3 HA2 -0.31 0.05 0.35 -0.51 4.01 3.59 1aj1A2 GLY 3 HA3 -0.15 0.11 0.70 -0.51 4.01 4.17 1aj1A2 TRP 4 H 0.02 0.21 -0.09 -0.55 7.97 7.56 1aj1A2 TRP 4 HA 0.00 0.04 -0.03 -0.75 4.62 3.87 1aj1A2 TRP 4 HB2 0.00 -0.01 0.15 -0.04 3.23 3.32 1aj1A2 TRP 4 HB3 0.00 0.07 0.05 -0.04 3.23 3.31 1aj1A2 TRP 4 HD1 0.00 -0.04 -0.11 -0.04 7.22 7.02 1aj1A2 TRP 4 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.10 1aj1A2 TRP 4 HE3 0.00 -0.04 -0.02 -0.04 7.59 7.49 1aj1A2 TRP 4 HZ2 0.00 -0.03 0.01 -0.04 7.44 7.39 1aj1A2 TRP 4 HZ3 0.00 -0.04 0.01 -0.04 7.13 7.06 1aj1A2 TRP 4 HH2 0.00 -0.02 0.02 -0.04 7.19 7.14 1aj1A2 VAL 5 H 0.06 0.05 -0.26 -0.55 8.24 7.54 1aj1A2 VAL 5 HA 0.08 0.18 0.74 -0.75 4.13 4.38 1aj1A2 VAL 5 HB 0.02 -0.07 0.11 -0.04 2.12 2.14 1aj1A2 VAL 5 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 1aj1A2 VAL 5 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1aj1A2 CYS 6 H 0.06 0.08 -0.03 -0.55 8.50 8.06 1aj1A2 CYS 6 HA 0.10 0.10 -0.10 -0.75 4.58 3.92 1aj1A2 CYS 6 HB2 0.22 -0.18 -0.26 -0.04 2.97 2.71 1aj1A2 CYS 6 HB3 0.44 0.08 -0.21 -0.04 2.97 3.25 1aj1A2 LEU 8 H 0.04 0.21 -0.02 -0.55 8.37 8.06 1aj1A2 LEU 8 HA 0.02 -0.01 0.15 -0.75 4.35 3.75 1aj1A2 LEU 8 HB2 0.01 -0.03 0.07 -0.04 1.64 1.66 1aj1A2 LEU 8 HB3 0.01 0.04 0.15 -0.04 1.64 1.80 1aj1A2 LEU 8 HG 0.02 -0.06 -0.11 -0.04 1.64 1.44 1aj1A2 LEU 8 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1aj1A2 LEU 8 HD23 0.04 0.01 -0.32 -0.04 0.89 0.57 1aj1A2 ILE 10 H 0.03 0.21 -0.08 -0.55 8.25 7.86 1aj1A2 ILE 10 HA 0.02 -0.07 0.21 -0.75 4.18 3.58 1aj1A2 ILE 10 HB 0.03 0.01 -0.12 -0.04 1.89 1.77 1aj1A2 ILE 10 HG12 0.02 0.03 0.01 -0.04 1.49 1.50 1aj1A2 ILE 10 HG13 0.01 -0.02 0.14 -0.04 1.21 1.30 1aj1A2 ILE 10 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1aj1A2 ILE 10 HD13 0.02 0.03 -0.18 -0.04 0.88 0.70 1aj1A2 GLU 11 H 0.02 0.00 -0.74 -0.55 8.60 7.33 1aj1A2 GLU 11 HA 0.01 -0.13 0.19 -0.75 4.29 3.61 1aj1A2 GLU 11 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1aj1A2 GLU 11 HB3 0.01 0.17 -0.01 -0.04 1.99 2.12 1aj1A2 GLU 11 HG2 0.02 0.10 -0.37 -0.04 2.34 2.05 1aj1A2 GLU 11 HG3 0.01 -0.15 0.10 -0.04 2.34 2.26 1aj1A2 CYS 12 H 0.03 -0.06 -0.08 -0.55 8.50 7.83 1aj1A2 CYS 12 HA 0.07 0.14 0.59 -0.75 4.58 4.62 1aj1A2 CYS 12 HB2 0.03 -0.20 0.08 -0.04 2.97 2.84 1aj1A2 CYS 12 HB3 0.05 0.13 0.01 -0.04 2.97 3.12 1aj1A2 GLY 13 H 0.01 -0.15 -0.15 -0.55 8.43 7.59 1aj1A2 GLY 13 HA2 0.00 0.31 0.56 -0.51 4.01 4.37 1aj1A2 GLY 13 HA3 0.01 0.02 0.05 -0.51 4.01 3.58 1aj1A2 VAL 15 H 0.01 -0.12 0.12 -0.55 8.24 7.70 1aj1A2 VAL 15 HA 0.00 0.11 0.27 -0.75 4.13 3.75 1aj1A2 VAL 15 HB 0.00 -0.06 0.02 -0.04 2.12 2.05 1aj1A2 VAL 15 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1aj1A2 VAL 15 HG23 0.00 0.01 0.08 -0.04 0.95 1.01 1aj1A2 ILE 16 H 0.01 -0.10 0.09 -0.55 8.25 7.69 1aj1A2 ILE 16 HA 0.01 0.17 0.31 -0.75 4.18 3.91 1aj1A2 ILE 16 HB 0.02 -0.15 0.12 -0.04 1.89 1.83 1aj1A2 ILE 16 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 1aj1A2 ILE 16 HG13 0.01 0.05 -0.01 -0.04 1.21 1.23 1aj1A2 ILE 16 HG23 0.02 0.02 -0.07 -0.04 0.93 0.85 1aj1A2 ILE 16 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 1aj1A2 CYS 17 H 0.02 -0.17 0.04 -0.55 8.50 7.85 1aj1A2 CYS 17 HA 0.01 0.32 0.63 -0.75 4.58 4.79 1aj1A2 CYS 17 HB2 0.02 -0.18 0.11 -0.04 2.97 2.89 1aj1A2 CYS 17 HB3 0.02 -0.08 0.08 -0.04 2.97 2.95 1aj1A2 ALA 18 H 0.01 0.22 0.07 -0.55 8.40 8.16 1aj1A2 ALA 18 HA 0.01 0.34 0.63 -0.75 4.34 4.56 1aj1A2 ALA 18 HB3 0.01 0.06 0.16 -0.04 1.41 1.59 1aj1A2 CYS 19 H 0.01 0.18 -0.87 -0.55 8.50 7.27 1aj1A2 CYS 19 HA 0.00 0.22 -0.63 -0.75 4.58 3.43 1aj1A2 CYS 19 HB2 0.00 0.09 0.08 -0.04 2.97 3.10 1aj1A2 CYS 19 HB3 0.00 -0.25 -0.01 -0.04 2.97 2.67