============================================================================= 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 -5.684 -7.448 0.815 -99.200 -91.000 TRP6 3 1.020 -3.762 -7.236 2.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj1A3 SER 2 H -0.15 0.06 -0.08 -0.55 8.46 7.75 1aj1A3 SER 2 HA -0.09 -0.00 0.16 -0.75 4.49 3.81 1aj1A3 SER 2 HB2 -0.06 0.01 0.06 -0.04 3.95 3.92 1aj1A3 SER 2 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.90 1aj1A3 GLY 3 H -0.18 0.22 0.06 -0.55 8.43 7.98 1aj1A3 GLY 3 HA2 -0.08 0.05 0.35 -0.51 4.01 3.81 1aj1A3 GLY 3 HA3 -0.01 0.10 0.64 -0.51 4.01 4.23 1aj1A3 TRP 4 H 0.11 0.24 -0.06 -0.55 7.97 7.71 1aj1A3 TRP 4 HA 0.00 0.05 0.13 -0.75 4.62 4.05 1aj1A3 TRP 4 HB2 0.00 -0.04 0.10 -0.04 3.23 3.25 1aj1A3 TRP 4 HB3 0.00 0.11 0.05 -0.04 3.23 3.35 1aj1A3 TRP 4 HD1 0.00 -0.08 -0.21 -0.04 7.22 6.88 1aj1A3 TRP 4 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.10 1aj1A3 TRP 4 HE3 0.00 0.23 -0.06 -0.04 7.59 7.72 1aj1A3 TRP 4 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.38 1aj1A3 TRP 4 HZ3 0.00 -0.04 -0.06 -0.04 7.13 6.99 1aj1A3 TRP 4 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 1aj1A3 VAL 5 H 0.02 0.04 -0.27 -0.55 8.24 7.47 1aj1A3 VAL 5 HA 0.09 0.18 0.66 -0.75 4.13 4.30 1aj1A3 VAL 5 HB 0.00 -0.09 0.09 -0.04 2.12 2.09 1aj1A3 VAL 5 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 1aj1A3 VAL 5 HG23 0.02 0.03 0.02 -0.04 0.95 0.99 1aj1A3 CYS 6 H 0.00 0.07 -0.04 -0.55 8.50 7.98 1aj1A3 CYS 6 HA -0.01 0.10 -0.15 -0.75 4.58 3.76 1aj1A3 CYS 6 HB2 -0.22 -0.19 -0.17 -0.04 2.97 2.35 1aj1A3 CYS 6 HB3 -0.19 0.07 -0.12 -0.04 2.97 2.69 1aj1A3 LEU 8 H 0.10 0.23 -0.03 -0.55 8.37 8.13 1aj1A3 LEU 8 HA 0.05 -0.02 0.14 -0.75 4.35 3.76 1aj1A3 LEU 8 HB2 0.05 0.08 0.03 -0.04 1.64 1.76 1aj1A3 LEU 8 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 1aj1A3 LEU 8 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 1aj1A3 LEU 8 HD13 0.05 0.02 0.09 -0.04 0.93 1.05 1aj1A3 LEU 8 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1aj1A3 ILE 10 H 0.04 0.21 -0.08 -0.55 8.25 7.86 1aj1A3 ILE 10 HA 0.01 -0.12 0.21 -0.75 4.18 3.53 1aj1A3 ILE 10 HB 0.03 0.04 -0.12 -0.04 1.89 1.80 1aj1A3 ILE 10 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 1aj1A3 ILE 10 HG13 0.02 -0.04 0.11 -0.04 1.21 1.26 1aj1A3 ILE 10 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 1aj1A3 ILE 10 HD13 0.03 0.05 0.29 -0.04 0.88 1.20 1aj1A3 GLU 11 H 0.00 0.00 -0.77 -0.55 8.60 7.29 1aj1A3 GLU 11 HA -0.01 -0.12 0.18 -0.75 4.29 3.58 1aj1A3 GLU 11 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1aj1A3 GLU 11 HB3 -0.01 0.16 -0.02 -0.04 1.99 2.08 1aj1A3 GLU 11 HG2 0.00 0.09 -0.42 -0.04 2.34 1.97 1aj1A3 GLU 11 HG3 -0.02 -0.19 0.08 -0.04 2.34 2.17 1aj1A3 CYS 12 H -0.00 -0.07 -0.09 -0.55 8.50 7.79 1aj1A3 CYS 12 HA -0.04 0.14 0.59 -0.75 4.58 4.52 1aj1A3 CYS 12 HB2 0.00 -0.22 0.10 -0.04 2.97 2.82 1aj1A3 CYS 12 HB3 0.00 0.13 0.01 -0.04 2.97 3.08 1aj1A3 GLY 13 H -0.02 -0.15 -0.14 -0.55 8.43 7.57 1aj1A3 GLY 13 HA2 -0.04 0.32 0.60 -0.51 4.01 4.37 1aj1A3 GLY 13 HA3 -0.02 0.00 0.05 -0.51 4.01 3.53 1aj1A3 VAL 15 H -0.01 -0.07 0.13 -0.55 8.24 7.74 1aj1A3 VAL 15 HA -0.00 0.11 0.25 -0.75 4.13 3.73 1aj1A3 VAL 15 HB -0.01 0.01 0.12 -0.04 2.12 2.20 1aj1A3 VAL 15 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1aj1A3 VAL 15 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 1aj1A3 ILE 16 H -0.00 -0.15 0.09 -0.55 8.25 7.65 1aj1A3 ILE 16 HA 0.00 0.19 0.43 -0.75 4.18 4.05 1aj1A3 ILE 16 HB 0.00 -0.15 0.12 -0.04 1.89 1.82 1aj1A3 ILE 16 HG12 0.00 0.08 -0.01 -0.04 1.49 1.53 1aj1A3 ILE 16 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.07 1aj1A3 ILE 16 HG23 0.01 0.02 -0.07 -0.04 0.93 0.86 1aj1A3 ILE 16 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 1aj1A3 CYS 17 H 0.00 -0.16 0.08 -0.55 8.50 7.88 1aj1A3 CYS 17 HA 0.01 0.32 0.61 -0.75 4.58 4.77 1aj1A3 CYS 17 HB2 0.01 -0.17 0.13 -0.04 2.97 2.90 1aj1A3 CYS 17 HB3 0.02 -0.07 0.10 -0.04 2.97 2.98 1aj1A3 ALA 18 H 0.01 0.22 0.08 -0.55 8.40 8.17 1aj1A3 ALA 18 HA 0.00 0.33 0.62 -0.75 4.34 4.54 1aj1A3 ALA 18 HB3 0.01 0.06 0.15 -0.04 1.41 1.59 1aj1A3 CYS 19 H -0.00 0.17 -0.86 -0.55 8.50 7.26 1aj1A3 CYS 19 HA -0.00 0.23 -0.63 -0.75 4.58 3.42 1aj1A3 CYS 19 HB2 -0.01 0.09 0.07 -0.04 2.97 3.08 1aj1A3 CYS 19 HB3 -0.01 -0.24 -0.02 -0.04 2.97 2.66