============================================================================= 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 -6.801 -6.266 1.581 -99.200 -91.000 TRP6 3 1.020 -9.059 -6.921 1.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj1A7 SER 2 H -0.08 0.08 -0.07 -0.55 8.46 7.85 1aj1A7 SER 2 HA -0.12 0.01 0.16 -0.75 4.49 3.78 1aj1A7 SER 2 HB2 -0.05 -0.01 0.04 -0.04 3.95 3.89 1aj1A7 SER 2 HB3 -0.05 -0.05 0.11 -0.04 3.93 3.90 1aj1A7 GLY 3 H -0.32 0.26 0.05 -0.55 8.43 7.87 1aj1A7 GLY 3 HA2 -0.40 0.05 0.35 -0.51 4.01 3.49 1aj1A7 GLY 3 HA3 -0.16 0.11 0.70 -0.51 4.01 4.15 1aj1A7 TRP 4 H 0.05 0.21 -0.10 -0.55 7.97 7.58 1aj1A7 TRP 4 HA 0.00 0.03 -0.09 -0.75 4.62 3.80 1aj1A7 TRP 4 HB2 0.00 -0.02 0.14 -0.04 3.23 3.30 1aj1A7 TRP 4 HB3 0.00 0.09 0.02 -0.04 3.23 3.30 1aj1A7 TRP 4 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1aj1A7 TRP 4 HE1 0.00 -0.04 0.02 -0.04 10.20 10.15 1aj1A7 TRP 4 HE3 0.00 -0.04 -0.14 -0.04 7.59 7.36 1aj1A7 TRP 4 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.38 1aj1A7 TRP 4 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 1aj1A7 TRP 4 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 1aj1A7 VAL 5 H 0.04 0.04 -0.26 -0.55 8.24 7.51 1aj1A7 VAL 5 HA 0.08 0.18 0.72 -0.75 4.13 4.34 1aj1A7 VAL 5 HB 0.02 -0.08 0.12 -0.04 2.12 2.14 1aj1A7 VAL 5 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 1aj1A7 VAL 5 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1aj1A7 CYS 6 H 0.04 0.09 0.01 -0.55 8.50 8.09 1aj1A7 CYS 6 HA 0.06 0.14 -0.02 -0.75 4.58 4.00 1aj1A7 CYS 6 HB2 0.14 -0.19 -0.27 -0.04 2.97 2.61 1aj1A7 CYS 6 HB3 0.27 0.08 -0.18 -0.04 2.97 3.10 1aj1A7 LEU 8 H 0.04 0.23 -0.05 -0.55 8.37 8.04 1aj1A7 LEU 8 HA 0.02 -0.01 0.14 -0.75 4.35 3.74 1aj1A7 LEU 8 HB2 0.01 -0.03 0.07 -0.04 1.64 1.66 1aj1A7 LEU 8 HB3 0.02 0.03 0.14 -0.04 1.64 1.78 1aj1A7 LEU 8 HG 0.02 -0.06 -0.09 -0.04 1.64 1.48 1aj1A7 LEU 8 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1aj1A7 LEU 8 HD23 0.03 0.01 -0.30 -0.04 0.89 0.60 1aj1A7 ILE 10 H 0.02 0.22 -0.08 -0.55 8.25 7.87 1aj1A7 ILE 10 HA 0.01 -0.05 0.22 -0.75 4.18 3.61 1aj1A7 ILE 10 HB 0.02 0.03 -0.14 -0.04 1.89 1.76 1aj1A7 ILE 10 HG12 0.01 0.11 0.38 -0.04 1.49 1.95 1aj1A7 ILE 10 HG13 0.01 0.03 0.03 -0.04 1.21 1.25 1aj1A7 ILE 10 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1aj1A7 ILE 10 HD13 0.01 -0.01 0.07 -0.04 0.88 0.91 1aj1A7 GLU 11 H 0.01 0.03 -0.74 -0.55 8.60 7.36 1aj1A7 GLU 11 HA 0.00 -0.06 0.21 -0.75 4.29 3.69 1aj1A7 GLU 11 HB2 0.00 0.14 0.00 -0.04 2.09 2.20 1aj1A7 GLU 11 HB3 0.01 0.10 -0.32 -0.04 1.99 1.75 1aj1A7 GLU 11 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 1aj1A7 GLU 11 HG3 -0.01 -0.14 0.13 -0.04 2.34 2.28 1aj1A7 CYS 12 H 0.01 -0.09 -0.07 -0.55 8.50 7.81 1aj1A7 CYS 12 HA 0.04 0.14 0.61 -0.75 4.58 4.62 1aj1A7 CYS 12 HB2 0.02 -0.23 0.10 -0.04 2.97 2.82 1aj1A7 CYS 12 HB3 0.03 0.13 0.01 -0.04 2.97 3.10 1aj1A7 GLY 13 H 0.00 -0.16 -0.09 -0.55 8.43 7.64 1aj1A7 GLY 13 HA2 -0.01 0.27 0.43 -0.51 4.01 4.20 1aj1A7 GLY 13 HA3 0.00 0.07 0.11 -0.51 4.01 3.68 1aj1A7 VAL 15 H 0.00 -0.11 0.11 -0.55 8.24 7.69 1aj1A7 VAL 15 HA 0.00 0.10 0.27 -0.75 4.13 3.75 1aj1A7 VAL 15 HB 0.00 -0.06 0.02 -0.04 2.12 2.04 1aj1A7 VAL 15 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1aj1A7 VAL 15 HG23 -0.00 0.01 0.09 -0.04 0.95 1.01 1aj1A7 ILE 16 H 0.00 -0.10 0.08 -0.55 8.25 7.69 1aj1A7 ILE 16 HA 0.01 0.17 0.29 -0.75 4.18 3.88 1aj1A7 ILE 16 HB 0.01 -0.14 0.12 -0.04 1.89 1.84 1aj1A7 ILE 16 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 1aj1A7 ILE 16 HG13 0.01 0.05 -0.00 -0.04 1.21 1.22 1aj1A7 ILE 16 HG23 0.01 0.02 -0.07 -0.04 0.93 0.86 1aj1A7 ILE 16 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 1aj1A7 CYS 17 H 0.01 -0.16 0.06 -0.55 8.50 7.86 1aj1A7 CYS 17 HA 0.01 0.31 0.65 -0.75 4.58 4.80 1aj1A7 CYS 17 HB2 0.02 -0.15 0.11 -0.04 2.97 2.90 1aj1A7 CYS 17 HB3 0.01 -0.06 0.09 -0.04 2.97 2.97 1aj1A7 ALA 18 H 0.01 0.23 0.07 -0.55 8.40 8.16 1aj1A7 ALA 18 HA 0.00 0.34 0.64 -0.75 4.34 4.57 1aj1A7 ALA 18 HB3 0.01 0.06 0.15 -0.04 1.41 1.59 1aj1A7 CYS 19 H 0.01 0.18 -0.82 -0.55 8.50 7.31 1aj1A7 CYS 19 HA 0.00 0.23 -0.62 -0.75 4.58 3.43 1aj1A7 CYS 19 HB2 -0.00 0.09 0.07 -0.04 2.97 3.08 1aj1A7 CYS 19 HB3 -0.00 -0.26 -0.01 -0.04 2.97 2.67