============================================================================= 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 -6.749 -6.257 1.755 -99.200 -91.000 TRP6 3 1.020 -9.003 -6.918 1.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj1A8 SER 2 H -0.08 0.08 -0.07 -0.55 8.46 7.85 1aj1A8 SER 2 HA -0.12 0.01 0.16 -0.75 4.49 3.78 1aj1A8 SER 2 HB2 -0.05 -0.00 0.04 -0.04 3.95 3.90 1aj1A8 SER 2 HB3 -0.05 -0.05 0.11 -0.04 3.93 3.90 1aj1A8 GLY 3 H -0.32 0.26 0.05 -0.55 8.43 7.88 1aj1A8 GLY 3 HA2 -0.40 0.05 0.35 -0.51 4.01 3.49 1aj1A8 GLY 3 HA3 -0.16 0.11 0.70 -0.51 4.01 4.14 1aj1A8 TRP 4 H 0.05 0.21 -0.10 -0.55 7.97 7.58 1aj1A8 TRP 4 HA 0.00 0.03 -0.09 -0.75 4.62 3.81 1aj1A8 TRP 4 HB2 0.00 -0.03 0.14 -0.04 3.23 3.30 1aj1A8 TRP 4 HB3 0.00 0.09 0.03 -0.04 3.23 3.30 1aj1A8 TRP 4 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1aj1A8 TRP 4 HE1 0.00 -0.04 0.03 -0.04 10.20 10.15 1aj1A8 TRP 4 HE3 0.00 -0.04 -0.14 -0.04 7.59 7.36 1aj1A8 TRP 4 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.38 1aj1A8 TRP 4 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 1aj1A8 TRP 4 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 1aj1A8 VAL 5 H 0.04 0.04 -0.26 -0.55 8.24 7.52 1aj1A8 VAL 5 HA 0.08 0.17 0.72 -0.75 4.13 4.34 1aj1A8 VAL 5 HB 0.02 -0.07 0.12 -0.04 2.12 2.15 1aj1A8 VAL 5 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 1aj1A8 VAL 5 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1aj1A8 CYS 6 H 0.04 0.09 0.01 -0.55 8.50 8.10 1aj1A8 CYS 6 HA 0.06 0.14 -0.02 -0.75 4.58 4.01 1aj1A8 CYS 6 HB2 0.14 -0.20 -0.26 -0.04 2.97 2.61 1aj1A8 CYS 6 HB3 0.27 0.07 -0.18 -0.04 2.97 3.10 1aj1A8 LEU 8 H 0.04 0.23 -0.05 -0.55 8.37 8.04 1aj1A8 LEU 8 HA 0.02 -0.01 0.14 -0.75 4.35 3.74 1aj1A8 LEU 8 HB2 0.01 -0.03 0.07 -0.04 1.64 1.66 1aj1A8 LEU 8 HB3 0.02 0.03 0.14 -0.04 1.64 1.78 1aj1A8 LEU 8 HG 0.02 -0.06 -0.09 -0.04 1.64 1.48 1aj1A8 LEU 8 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1aj1A8 LEU 8 HD23 0.03 0.02 -0.29 -0.04 0.89 0.60 1aj1A8 ILE 10 H 0.02 0.23 -0.07 -0.55 8.25 7.87 1aj1A8 ILE 10 HA 0.01 -0.05 0.24 -0.75 4.18 3.63 1aj1A8 ILE 10 HB 0.02 0.03 -0.14 -0.04 1.89 1.76 1aj1A8 ILE 10 HG12 0.01 0.11 0.39 -0.04 1.49 1.96 1aj1A8 ILE 10 HG13 0.01 0.03 0.03 -0.04 1.21 1.24 1aj1A8 ILE 10 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1aj1A8 ILE 10 HD13 0.01 -0.02 0.07 -0.04 0.88 0.91 1aj1A8 GLU 11 H 0.01 0.06 -0.68 -0.55 8.60 7.45 1aj1A8 GLU 11 HA 0.00 -0.02 0.20 -0.75 4.29 3.72 1aj1A8 GLU 11 HB2 0.00 0.12 0.01 -0.04 2.09 2.18 1aj1A8 GLU 11 HB3 0.01 0.09 -0.31 -0.04 1.99 1.74 1aj1A8 GLU 11 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1aj1A8 GLU 11 HG3 -0.01 -0.14 0.13 -0.04 2.34 2.28 1aj1A8 CYS 12 H 0.01 -0.05 -0.06 -0.55 8.50 7.85 1aj1A8 CYS 12 HA 0.04 0.13 0.62 -0.75 4.58 4.61 1aj1A8 CYS 12 HB2 0.02 -0.21 0.11 -0.04 2.97 2.85 1aj1A8 CYS 12 HB3 0.03 0.12 0.02 -0.04 2.97 3.10 1aj1A8 GLY 13 H 0.00 -0.11 -0.08 -0.55 8.43 7.69 1aj1A8 GLY 13 HA2 -0.01 0.26 0.50 -0.51 4.01 4.25 1aj1A8 GLY 13 HA3 0.00 0.05 0.09 -0.51 4.01 3.64 1aj1A8 VAL 15 H 0.00 -0.14 0.12 -0.55 8.24 7.68 1aj1A8 VAL 15 HA 0.00 0.06 0.25 -0.75 4.13 3.68 1aj1A8 VAL 15 HB -0.00 -0.01 0.12 -0.04 2.12 2.18 1aj1A8 VAL 15 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1aj1A8 VAL 15 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 1aj1A8 ILE 16 H 0.00 -0.15 0.10 -0.55 8.25 7.65 1aj1A8 ILE 16 HA 0.01 0.17 0.44 -0.75 4.18 4.04 1aj1A8 ILE 16 HB 0.01 -0.14 0.12 -0.04 1.89 1.84 1aj1A8 ILE 16 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 1aj1A8 ILE 16 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.07 1aj1A8 ILE 16 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1aj1A8 ILE 16 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1aj1A8 CYS 17 H 0.01 -0.14 0.08 -0.55 8.50 7.90 1aj1A8 CYS 17 HA 0.01 0.27 0.58 -0.75 4.58 4.68 1aj1A8 CYS 17 HB2 0.02 -0.15 0.12 -0.04 2.97 2.91 1aj1A8 CYS 17 HB3 0.01 -0.07 0.09 -0.04 2.97 2.97 1aj1A8 ALA 18 H 0.01 0.20 0.08 -0.55 8.40 8.14 1aj1A8 ALA 18 HA 0.00 0.20 0.61 -0.75 4.34 4.39 1aj1A8 ALA 18 HB3 0.01 0.06 0.15 -0.04 1.41 1.59 1aj1A8 CYS 19 H 0.01 0.41 -0.87 -0.55 8.50 7.51 1aj1A8 CYS 19 HA 0.00 0.23 -0.64 -0.75 4.58 3.42 1aj1A8 CYS 19 HB2 -0.00 0.07 0.08 -0.04 2.97 3.08 1aj1A8 CYS 19 HB3 -0.00 -0.25 -0.01 -0.04 2.97 2.67