============================================================================= 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 -21.223 16.877 -6.187 -99.200 -91.000 TYR 19 0.840 -9.945 18.511 -6.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyE1 GLY 1 HA2 -0.02 0.07 0.16 -0.51 4.01 3.71 1aiyE1 GLY 1 HA3 -0.09 -0.04 0.20 -0.51 4.01 3.57 1aiyE1 ILE 2 H -0.24 0.14 0.09 -0.55 8.25 7.69 1aiyE1 ILE 2 HA -0.24 0.19 0.59 -0.75 4.18 3.96 1aiyE1 ILE 2 HB -0.97 0.05 0.03 -0.04 1.89 0.96 1aiyE1 ILE 2 HG12 -0.12 -0.06 -0.00 -0.04 1.49 1.26 1aiyE1 ILE 2 HG13 -0.16 0.01 0.06 -0.04 1.21 1.08 1aiyE1 ILE 2 HG23 -0.20 0.01 -0.03 -0.04 0.93 0.67 1aiyE1 ILE 2 HD13 -0.10 0.02 0.01 -0.04 0.88 0.77 1aiyE1 VAL 3 H -0.10 0.12 -0.07 -0.55 8.24 7.63 1aiyE1 VAL 3 HA -0.04 0.06 0.56 -0.75 4.13 3.95 1aiyE1 VAL 3 HB -0.04 0.05 0.08 -0.04 2.12 2.16 1aiyE1 VAL 3 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1aiyE1 VAL 3 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 1aiyE1 GLU 4 H -0.03 0.21 -0.24 -0.55 8.60 7.99 1aiyE1 GLU 4 HA -0.01 0.09 0.53 -0.75 4.29 4.15 1aiyE1 GLU 4 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 1aiyE1 GLU 4 HB3 0.00 0.04 0.20 -0.04 1.99 2.19 1aiyE1 GLU 4 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1aiyE1 GLU 4 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1aiyE1 GLN 5 H -0.00 0.27 -0.40 -0.55 8.47 7.79 1aiyE1 GLN 5 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1aiyE1 GLN 5 HB2 0.04 0.26 0.10 -0.04 2.15 2.50 1aiyE1 GLN 5 HB3 0.04 0.00 -0.27 -0.04 2.02 1.75 1aiyE1 GLN 5 HG2 0.07 -0.00 -0.30 -0.04 2.40 2.13 1aiyE1 GLN 5 HG3 0.05 -0.03 0.06 -0.04 2.39 2.42 1aiyE1 GLN 5 HE21 0.13 -0.04 -0.02 -0.04 6.97 6.99 1aiyE1 GLN 5 HE22 0.07 0.04 0.02 -0.04 7.69 7.78 1aiyE1 CYS 6 H 0.00 0.26 0.01 -0.55 8.50 8.22 1aiyE1 CYS 6 HA 0.03 0.31 0.81 -0.75 4.58 4.98 1aiyE1 CYS 6 HB2 0.00 0.20 0.22 -0.04 2.97 3.35 1aiyE1 CYS 6 HB3 0.00 -0.02 0.07 -0.04 2.97 2.98 1aiyE1 CYS 7 H -0.01 0.18 0.23 -0.55 8.50 8.35 1aiyE1 CYS 7 HA -0.00 0.02 0.34 -0.75 4.58 4.19 1aiyE1 CYS 7 HB2 -0.01 0.16 0.27 -0.04 2.97 3.35 1aiyE1 CYS 7 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.91 1aiyE1 THR 8 H 0.00 -0.11 -0.76 -0.55 8.28 6.87 1aiyE1 THR 8 HA 0.00 0.10 0.58 -0.75 4.39 4.32 1aiyE1 THR 8 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1aiyE1 THR 8 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1aiyE1 SER 9 H 0.01 0.02 -0.03 -0.55 8.46 7.91 1aiyE1 SER 9 HA 0.01 -0.00 0.52 -0.75 4.49 4.26 1aiyE1 SER 9 HB2 0.02 -0.04 0.14 -0.04 3.95 4.03 1aiyE1 SER 9 HB3 0.02 0.09 -0.05 -0.04 3.93 3.95 1aiyE1 ILE 10 H 0.01 0.02 0.19 -0.55 8.25 7.92 1aiyE1 ILE 10 HA 0.02 0.06 0.44 -0.75 4.18 3.95 1aiyE1 ILE 10 HB 0.02 -0.07 0.19 -0.04 1.89 1.98 1aiyE1 ILE 10 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 1aiyE1 ILE 10 HG13 0.01 0.06 0.07 -0.04 1.21 1.30 1aiyE1 ILE 10 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.88 1aiyE1 ILE 10 HD13 0.01 0.02 0.12 -0.04 0.88 0.99 1aiyE1 CYS 11 H 0.03 0.05 0.22 -0.55 8.50 8.25 1aiyE1 CYS 11 HA 0.05 0.12 0.46 -0.75 4.58 4.45 1aiyE1 CYS 11 HB2 0.06 0.01 0.09 -0.04 2.97 3.09 1aiyE1 CYS 11 HB3 0.08 -0.23 0.19 -0.04 2.97 2.98 1aiyE1 SER 12 H 0.06 0.01 0.21 -0.55 8.46 8.19 1aiyE1 SER 12 HA 0.04 0.32 0.82 -0.75 4.49 4.91 1aiyE1 SER 12 HB2 0.05 0.09 -0.02 -0.04 3.95 4.03 1aiyE1 SER 12 HB3 0.08 -0.28 0.13 -0.04 3.93 3.81 1aiyE1 LEU 13 H 0.05 0.23 0.16 -0.55 8.37 8.26 1aiyE1 LEU 13 HA 0.02 0.16 0.44 -0.75 4.35 4.22 1aiyE1 LEU 13 HB2 0.04 -0.01 0.14 -0.04 1.64 1.78 1aiyE1 LEU 13 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 1aiyE1 LEU 13 HG 0.01 0.04 0.06 -0.04 1.64 1.70 1aiyE1 LEU 13 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1aiyE1 LEU 13 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1aiyE1 TYR 14 H 0.15 -0.00 -0.22 -0.55 8.29 7.67 1aiyE1 TYR 14 HA -0.03 0.19 0.52 -0.75 4.56 4.48 1aiyE1 TYR 14 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 1aiyE1 TYR 14 HB3 -0.02 0.00 0.01 -0.04 2.98 2.92 1aiyE1 TYR 14 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 1aiyE1 TYR 14 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 1aiyE1 GLN 15 H 0.10 -0.02 -0.11 -0.55 8.47 7.89 1aiyE1 GLN 15 HA -0.09 0.15 0.50 -0.75 4.36 4.16 1aiyE1 GLN 15 HB2 0.06 -0.21 0.19 -0.04 2.15 2.15 1aiyE1 GLN 15 HB3 0.07 0.09 -0.02 -0.04 2.02 2.12 1aiyE1 GLN 15 HG2 0.05 0.07 0.02 -0.04 2.40 2.50 1aiyE1 GLN 15 HG3 0.10 -0.06 -0.01 -0.04 2.39 2.38 1aiyE1 GLN 15 HE21 0.06 -0.10 0.02 -0.04 6.97 6.92 1aiyE1 GLN 15 HE22 0.05 0.12 -0.00 -0.04 7.69 7.81 1aiyE1 LEU 16 H 0.02 0.35 -0.04 -0.55 8.37 8.16 1aiyE1 LEU 16 HA 0.12 0.02 0.31 -0.75 4.35 4.06 1aiyE1 LEU 16 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 1aiyE1 LEU 16 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 1aiyE1 LEU 16 HG 0.07 -0.13 0.10 -0.04 1.64 1.64 1aiyE1 LEU 16 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1aiyE1 LEU 16 HD23 0.11 0.00 0.02 -0.04 0.89 0.98 1aiyE1 GLU 17 H -0.12 0.05 -1.05 -0.55 8.60 6.94 1aiyE1 GLU 17 HA -0.09 0.04 0.29 -0.75 4.29 3.77 1aiyE1 GLU 17 HB2 -0.19 0.20 0.15 -0.04 2.09 2.21 1aiyE1 GLU 17 HB3 -0.27 -0.00 -0.02 -0.04 1.99 1.66 1aiyE1 GLU 17 HG2 -0.11 0.01 0.03 -0.04 2.34 2.23 1aiyE1 GLU 17 HG3 -0.09 -0.03 0.03 -0.04 2.34 2.21 1aiyE1 ASN 18 H -0.34 0.31 -0.18 -0.55 8.53 7.78 1aiyE1 ASN 18 HA -0.22 0.01 0.39 -0.75 4.76 4.18 1aiyE1 ASN 18 HB2 -0.96 0.08 0.11 -0.04 2.88 2.07 1aiyE1 ASN 18 HB3 -0.39 -0.06 0.03 -0.04 2.79 2.33 1aiyE1 ASN 18 HD21 -0.32 0.04 0.21 -0.04 7.03 6.92 1aiyE1 ASN 18 HD22 -0.19 -0.06 0.04 -0.04 7.74 7.49 1aiyE1 TYR 19 H -0.50 0.21 -0.46 -0.55 8.29 6.99 1aiyE1 TYR 19 HA -0.02 0.06 0.62 -0.75 4.56 4.47 1aiyE1 TYR 19 HB2 -0.01 0.04 0.20 -0.04 3.06 3.25 1aiyE1 TYR 19 HB3 -0.01 -0.07 0.10 -0.04 2.98 2.96 1aiyE1 TYR 19 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 1aiyE1 TYR 19 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 1aiyE1 CYS 20 H 0.01 0.47 -0.32 -0.55 8.50 8.10 1aiyE1 CYS 20 HA 0.03 -0.06 0.55 -0.75 4.58 4.35 1aiyE1 CYS 20 HB2 -0.02 0.16 -0.25 -0.04 2.97 2.82 1aiyE1 CYS 20 HB3 -0.02 0.01 -0.05 -0.04 2.97 2.87 1aiyE1 ASN 21 H 0.01 0.06 0.03 -0.55 8.53 8.09 1aiyE1 ASN 21 HA 0.00 0.09 0.21 -0.75 4.76 4.31 1aiyE1 ASN 21 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1aiyE1 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1aiyE1 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1aiyE1 ASN 21 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71