============================================================================= 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 -8.025 -6.002 1.835 -99.200 -91.000 TRP6 3 1.020 -6.668 -5.403 3.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj1A15 SER 2 H -0.10 0.08 -0.06 -0.55 8.46 7.83 1aj1A15 SER 2 HA -0.14 0.00 0.16 -0.75 4.49 3.76 1aj1A15 SER 2 HB2 -0.06 0.00 0.05 -0.04 3.95 3.91 1aj1A15 SER 2 HB3 -0.05 -0.05 0.11 -0.04 3.93 3.90 1aj1A15 GLY 3 H -0.34 0.26 0.06 -0.55 8.43 7.86 1aj1A15 GLY 3 HA2 -0.30 0.05 0.35 -0.51 4.01 3.60 1aj1A15 GLY 3 HA3 -0.14 0.11 0.70 -0.51 4.01 4.17 1aj1A15 TRP 4 H 0.02 0.21 -0.09 -0.55 7.97 7.56 1aj1A15 TRP 4 HA 0.00 0.04 -0.04 -0.75 4.62 3.87 1aj1A15 TRP 4 HB2 0.00 -0.02 0.15 -0.04 3.23 3.32 1aj1A15 TRP 4 HB3 0.00 0.08 0.05 -0.04 3.23 3.32 1aj1A15 TRP 4 HD1 0.00 -0.05 -0.11 -0.04 7.22 7.02 1aj1A15 TRP 4 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.10 1aj1A15 TRP 4 HE3 0.00 -0.03 -0.02 -0.04 7.59 7.50 1aj1A15 TRP 4 HZ2 0.00 -0.03 0.01 -0.04 7.44 7.38 1aj1A15 TRP 4 HZ3 0.00 -0.03 0.01 -0.04 7.13 7.07 1aj1A15 TRP 4 HH2 0.00 -0.03 0.02 -0.04 7.19 7.14 1aj1A15 VAL 5 H 0.06 0.05 -0.26 -0.55 8.24 7.54 1aj1A15 VAL 5 HA 0.08 0.18 0.75 -0.75 4.13 4.38 1aj1A15 VAL 5 HB 0.02 -0.07 0.10 -0.04 2.12 2.14 1aj1A15 VAL 5 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 1aj1A15 VAL 5 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1aj1A15 CYS 6 H 0.06 0.08 -0.04 -0.55 8.50 8.05 1aj1A15 CYS 6 HA 0.09 0.10 -0.06 -0.75 4.58 3.95 1aj1A15 CYS 6 HB2 0.22 -0.19 -0.26 -0.04 2.97 2.70 1aj1A15 CYS 6 HB3 0.44 0.08 -0.21 -0.04 2.97 3.24 1aj1A15 LEU 8 H 0.04 0.15 -0.07 -0.55 8.37 7.94 1aj1A15 LEU 8 HA 0.02 -0.02 0.12 -0.75 4.35 3.72 1aj1A15 LEU 8 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1aj1A15 LEU 8 HB3 0.02 0.06 0.07 -0.04 1.64 1.74 1aj1A15 LEU 8 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1aj1A15 LEU 8 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1aj1A15 LEU 8 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1aj1A15 ILE 10 H 0.03 0.17 -0.08 -0.55 8.25 7.82 1aj1A15 ILE 10 HA 0.02 -0.07 0.24 -0.75 4.18 3.61 1aj1A15 ILE 10 HB 0.02 0.02 -0.09 -0.04 1.89 1.80 1aj1A15 ILE 10 HG12 0.01 -0.03 0.12 -0.04 1.49 1.55 1aj1A15 ILE 10 HG13 0.02 0.14 0.47 -0.04 1.21 1.80 1aj1A15 ILE 10 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1aj1A15 ILE 10 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 1aj1A15 GLU 11 H 0.01 0.04 -0.73 -0.55 8.60 7.37 1aj1A15 GLU 11 HA 0.01 -0.08 0.19 -0.75 4.29 3.66 1aj1A15 GLU 11 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 1aj1A15 GLU 11 HB3 0.00 0.15 0.01 -0.04 1.99 2.11 1aj1A15 GLU 11 HG2 0.02 0.10 -0.41 -0.04 2.34 2.00 1aj1A15 GLU 11 HG3 0.01 -0.16 0.09 -0.04 2.34 2.24 1aj1A15 CYS 12 H 0.03 -0.04 -0.11 -0.55 8.50 7.83 1aj1A15 CYS 12 HA 0.07 0.12 0.60 -0.75 4.58 4.62 1aj1A15 CYS 12 HB2 0.03 -0.17 0.08 -0.04 2.97 2.87 1aj1A15 CYS 12 HB3 0.05 0.12 0.00 -0.04 2.97 3.10 1aj1A15 GLY 13 H 0.01 -0.12 -0.14 -0.55 8.43 7.64 1aj1A15 GLY 13 HA2 0.00 0.30 0.60 -0.51 4.01 4.40 1aj1A15 GLY 13 HA3 0.01 -0.01 0.05 -0.51 4.01 3.55 1aj1A15 VAL 15 H 0.00 -0.18 0.12 -0.55 8.24 7.64 1aj1A15 VAL 15 HA 0.00 0.03 0.26 -0.75 4.13 3.67 1aj1A15 VAL 15 HB 0.00 -0.06 0.02 -0.04 2.12 2.04 1aj1A15 VAL 15 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1aj1A15 VAL 15 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 1aj1A15 ILE 16 H 0.01 -0.14 0.09 -0.55 8.25 7.66 1aj1A15 ILE 16 HA 0.01 0.14 0.31 -0.75 4.18 3.89 1aj1A15 ILE 16 HB 0.02 -0.15 0.11 -0.04 1.89 1.83 1aj1A15 ILE 16 HG12 0.01 0.07 -0.01 -0.04 1.49 1.52 1aj1A15 ILE 16 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 1aj1A15 ILE 16 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1aj1A15 ILE 16 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1aj1A15 CYS 17 H 0.01 -0.15 0.05 -0.55 8.50 7.87 1aj1A15 CYS 17 HA 0.01 0.28 0.61 -0.75 4.58 4.73 1aj1A15 CYS 17 HB2 0.02 -0.14 0.12 -0.04 2.97 2.94 1aj1A15 CYS 17 HB3 0.02 -0.09 0.13 -0.04 2.97 2.99 1aj1A15 ALA 18 H 0.01 0.20 0.10 -0.55 8.40 8.16 1aj1A15 ALA 18 HA 0.01 0.21 0.62 -0.75 4.34 4.42 1aj1A15 ALA 18 HB3 0.01 0.06 0.16 -0.04 1.41 1.59 1aj1A15 CYS 19 H 0.01 0.33 -0.88 -0.55 8.50 7.42 1aj1A15 CYS 19 HA 0.00 0.23 -0.64 -0.75 4.58 3.42 1aj1A15 CYS 19 HB2 -0.00 0.09 0.08 -0.04 2.97 3.10 1aj1A15 CYS 19 HB3 0.00 -0.25 -0.01 -0.04 2.97 2.67