============================================================================= 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. TYR 14 0.840 25.434 9.477 -8.554 -99.200 -91.000 TYR 19 0.840 21.031 -2.426 -6.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA3 GLY 1 HA2 -0.11 -0.09 0.23 -0.51 4.01 3.53 1aiyA3 GLY 1 HA3 -0.08 -0.01 0.16 -0.51 4.01 3.57 1aiyA3 ILE 2 H -0.17 0.14 0.11 -0.55 8.25 7.78 1aiyA3 ILE 2 HA -0.26 0.19 0.86 -0.75 4.18 4.21 1aiyA3 ILE 2 HB -0.65 0.15 -0.10 -0.04 1.89 1.24 1aiyA3 ILE 2 HG12 -0.09 -0.04 0.18 -0.04 1.49 1.49 1aiyA3 ILE 2 HG13 -0.14 -0.06 0.15 -0.04 1.21 1.11 1aiyA3 ILE 2 HG23 -0.14 0.02 -0.09 -0.04 0.93 0.67 1aiyA3 ILE 2 HD13 -0.04 0.03 0.02 -0.04 0.88 0.85 1aiyA3 VAL 3 H -0.09 0.15 0.06 -0.55 8.24 7.81 1aiyA3 VAL 3 HA -0.04 0.24 0.79 -0.75 4.13 4.37 1aiyA3 VAL 3 HB -0.03 0.07 0.11 -0.04 2.12 2.23 1aiyA3 VAL 3 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.88 1aiyA3 VAL 3 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 1aiyA3 GLU 4 H -0.05 0.06 -0.15 -0.55 8.60 7.92 1aiyA3 GLU 4 HA -0.01 0.27 0.86 -0.75 4.29 4.65 1aiyA3 GLU 4 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.94 1aiyA3 GLU 4 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1aiyA3 GLU 4 HG2 -0.00 0.02 0.17 -0.04 2.34 2.48 1aiyA3 GLU 4 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1aiyA3 GLN 5 H -0.03 -0.11 -0.24 -0.55 8.47 7.54 1aiyA3 GLN 5 HA 0.01 0.29 0.91 -0.75 4.36 4.81 1aiyA3 GLN 5 HB2 0.02 0.03 -0.11 -0.04 2.15 2.05 1aiyA3 GLN 5 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1aiyA3 GLN 5 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 1aiyA3 GLN 5 HG3 0.05 0.03 0.04 -0.04 2.39 2.47 1aiyA3 GLN 5 HE21 0.15 -0.02 -0.13 -0.04 6.97 6.93 1aiyA3 GLN 5 HE22 0.27 0.01 -0.04 -0.04 7.69 7.88 1aiyA3 CYS 6 H -0.02 0.02 -0.00 -0.55 8.50 7.95 1aiyA3 CYS 6 HA 0.02 0.44 0.83 -0.75 4.58 5.11 1aiyA3 CYS 6 HB2 -0.00 -0.03 0.12 -0.04 2.97 3.01 1aiyA3 CYS 6 HB3 -0.00 0.06 0.05 -0.04 2.97 3.03 1aiyA3 CYS 7 H -0.01 -0.10 -0.32 -0.55 8.50 7.52 1aiyA3 CYS 7 HA -0.01 0.18 0.63 -0.75 4.58 4.63 1aiyA3 CYS 7 HB2 -0.02 -0.07 0.07 -0.04 2.97 2.92 1aiyA3 CYS 7 HB3 -0.01 0.07 -0.04 -0.04 2.97 2.95 1aiyA3 THR 8 H -0.00 -0.01 -0.34 -0.55 8.28 7.39 1aiyA3 THR 8 HA 0.00 0.12 0.48 -0.75 4.39 4.24 1aiyA3 THR 8 HB 0.00 0.01 0.01 -0.04 4.32 4.30 1aiyA3 THR 8 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.12 1aiyA3 SER 9 H 0.01 0.07 -0.67 -0.55 8.46 7.32 1aiyA3 SER 9 HA 0.01 0.01 0.32 -0.75 4.49 4.07 1aiyA3 SER 9 HB2 0.01 -0.08 -0.54 -0.04 3.95 3.30 1aiyA3 SER 9 HB3 0.01 0.10 -0.13 -0.04 3.93 3.87 1aiyA3 ILE 10 H 0.01 0.07 0.09 -0.55 8.25 7.87 1aiyA3 ILE 10 HA 0.02 0.05 0.44 -0.75 4.18 3.93 1aiyA3 ILE 10 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1aiyA3 ILE 10 HG12 0.01 0.00 0.06 -0.04 1.49 1.52 1aiyA3 ILE 10 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 1aiyA3 ILE 10 HG23 0.02 0.07 0.03 -0.04 0.93 1.01 1aiyA3 ILE 10 HD13 0.01 -0.00 0.05 -0.04 0.88 0.90 1aiyA3 CYS 11 H 0.03 0.06 0.19 -0.55 8.50 8.24 1aiyA3 CYS 11 HA 0.04 0.23 0.82 -0.75 4.58 4.91 1aiyA3 CYS 11 HB2 0.07 0.01 0.06 -0.04 2.97 3.07 1aiyA3 CYS 11 HB3 0.07 -0.16 0.18 -0.04 2.97 3.03 1aiyA3 SER 12 H 0.06 0.08 0.20 -0.55 8.46 8.26 1aiyA3 SER 12 HA 0.04 0.30 0.88 -0.75 4.49 4.96 1aiyA3 SER 12 HB2 0.08 -0.19 0.12 -0.04 3.95 3.92 1aiyA3 SER 12 HB3 0.04 0.05 0.17 -0.04 3.93 4.15 1aiyA3 LEU 13 H 0.08 0.25 0.17 -0.55 8.37 8.32 1aiyA3 LEU 13 HA 0.05 0.12 0.40 -0.75 4.35 4.17 1aiyA3 LEU 13 HB2 0.06 0.02 0.14 -0.04 1.64 1.83 1aiyA3 LEU 13 HB3 0.11 0.04 -0.01 -0.04 1.64 1.74 1aiyA3 LEU 13 HG 0.02 0.00 0.11 -0.04 1.64 1.73 1aiyA3 LEU 13 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 1aiyA3 LEU 13 HD23 0.03 0.01 0.00 -0.04 0.89 0.90 1aiyA3 TYR 14 H 0.21 -0.04 -0.50 -0.55 8.29 7.41 1aiyA3 TYR 14 HA -0.02 0.18 0.52 -0.75 4.56 4.49 1aiyA3 TYR 14 HB2 -0.01 -0.08 0.09 -0.04 3.06 3.02 1aiyA3 TYR 14 HB3 -0.02 0.07 -0.06 -0.04 2.98 2.93 1aiyA3 TYR 14 HD2 -0.01 -0.04 -0.06 -0.04 7.15 6.99 1aiyA3 TYR 14 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1aiyA3 GLN 15 H 0.12 0.03 -0.06 -0.55 8.47 8.01 1aiyA3 GLN 15 HA -0.05 0.15 0.55 -0.75 4.36 4.26 1aiyA3 GLN 15 HB2 0.08 -0.09 0.17 -0.04 2.15 2.26 1aiyA3 GLN 15 HB3 0.08 0.08 0.02 -0.04 2.02 2.16 1aiyA3 GLN 15 HG2 0.04 0.05 -0.01 -0.04 2.40 2.45 1aiyA3 GLN 15 HG3 0.07 -0.08 0.06 -0.04 2.39 2.40 1aiyA3 GLN 15 HE21 0.08 -0.08 0.04 -0.04 6.97 6.96 1aiyA3 GLN 15 HE22 0.07 0.06 0.00 -0.04 7.69 7.79 1aiyA3 LEU 16 H 0.06 0.40 -0.08 -0.55 8.37 8.20 1aiyA3 LEU 16 HA 0.19 0.05 0.33 -0.75 4.35 4.17 1aiyA3 LEU 16 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 1aiyA3 LEU 16 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 1aiyA3 LEU 16 HG 0.09 -0.08 -0.02 -0.04 1.64 1.60 1aiyA3 LEU 16 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.75 1aiyA3 LEU 16 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 1aiyA3 GLU 17 H -0.04 0.15 -0.67 -0.55 8.60 7.50 1aiyA3 GLU 17 HA -0.04 0.04 0.30 -0.75 4.29 3.84 1aiyA3 GLU 17 HB2 -0.13 0.14 0.11 -0.04 2.09 2.18 1aiyA3 GLU 17 HB3 -0.13 0.01 -0.09 -0.04 1.99 1.73 1aiyA3 GLU 17 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 1aiyA3 GLU 17 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 1aiyA3 ASN 18 H -0.20 0.20 -0.29 -0.55 8.53 7.68 1aiyA3 ASN 18 HA -0.20 -0.01 0.35 -0.75 4.76 4.14 1aiyA3 ASN 18 HB2 -0.86 0.16 0.11 -0.04 2.88 2.26 1aiyA3 ASN 18 HB3 -0.46 -0.05 0.05 -0.04 2.79 2.29 1aiyA3 ASN 18 HD21 -0.21 -0.01 0.08 -0.04 7.03 6.84 1aiyA3 ASN 18 HD22 -0.09 -0.06 0.03 -0.04 7.74 7.58 1aiyA3 TYR 19 H -0.32 0.23 -0.66 -0.55 8.29 6.98 1aiyA3 TYR 19 HA -0.01 0.09 0.67 -0.75 4.56 4.56 1aiyA3 TYR 19 HB2 -0.00 0.04 0.18 -0.04 3.06 3.24 1aiyA3 TYR 19 HB3 -0.00 -0.06 0.10 -0.04 2.98 2.97 1aiyA3 TYR 19 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1aiyA3 TYR 19 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.69 1aiyA3 CYS 20 H -0.00 0.47 -0.28 -0.55 8.50 8.14 1aiyA3 CYS 20 HA 0.04 -0.01 0.58 -0.75 4.58 4.43 1aiyA3 CYS 20 HB2 0.03 0.14 -0.17 -0.04 2.97 2.92 1aiyA3 CYS 20 HB3 -0.01 0.11 0.02 -0.04 2.97 3.05 1aiyA3 ASN 21 H 0.01 0.13 0.04 -0.55 8.53 8.16 1aiyA3 ASN 21 HA -0.00 0.09 0.20 -0.75 4.76 4.30 1aiyA3 ASN 21 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1aiyA3 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1aiyA3 ASN 21 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 1aiyA3 ASN 21 HD22 -0.00 0.04 0.07 -0.04 7.74 7.80