============================================================================= 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 0.625 -19.647 -7.190 -99.200 -91.000 TYR 19 0.840 5.006 -17.351 2.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qiyE1 GLY 1 HA2 0.06 0.06 0.14 -0.51 4.01 3.77 1qiyE1 GLY 1 HA3 0.02 -0.07 0.19 -0.51 4.01 3.64 1qiyE1 ILE 2 H -0.04 0.15 0.11 -0.55 8.25 7.92 1qiyE1 ILE 2 HA -0.10 0.13 0.50 -0.75 4.18 3.95 1qiyE1 ILE 2 HB -0.61 0.06 0.11 -0.04 1.89 1.41 1qiyE1 ILE 2 HG12 -0.74 0.05 0.03 -0.04 1.49 0.79 1qiyE1 ILE 2 HG13 -0.29 -0.01 -0.06 -0.04 1.21 0.81 1qiyE1 ILE 2 HG23 -0.16 0.01 0.10 -0.04 0.93 0.83 1qiyE1 ILE 2 HD13 -0.48 -0.00 0.05 -0.04 0.88 0.41 1qiyE1 VAL 3 H -0.06 0.09 -0.03 -0.55 8.24 7.70 1qiyE1 VAL 3 HA -0.05 0.11 0.29 -0.75 4.13 3.73 1qiyE1 VAL 3 HB -0.03 0.05 0.07 -0.04 2.12 2.17 1qiyE1 VAL 3 HG13 -0.04 0.01 0.04 -0.04 0.97 0.93 1qiyE1 VAL 3 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 1qiyE1 GLU 4 H -0.01 0.12 -0.26 -0.55 8.60 7.90 1qiyE1 GLU 4 HA -0.00 0.08 0.41 -0.75 4.29 4.02 1qiyE1 GLU 4 HB2 0.01 0.18 -0.01 -0.04 2.09 2.22 1qiyE1 GLU 4 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1qiyE1 GLU 4 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1qiyE1 GLU 4 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1qiyE1 GLN 5 H 0.01 0.40 -0.23 -0.55 8.47 8.10 1qiyE1 GLN 5 HA 0.02 0.07 0.68 -0.75 4.36 4.37 1qiyE1 GLN 5 HB2 0.05 0.05 0.12 -0.04 2.15 2.34 1qiyE1 GLN 5 HB3 0.05 -0.08 0.02 -0.04 2.02 1.97 1qiyE1 GLN 5 HG2 0.04 0.21 0.09 -0.04 2.40 2.69 1qiyE1 GLN 5 HG3 0.07 -0.06 -0.00 -0.04 2.39 2.36 1qiyE1 GLN 5 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 1qiyE1 GLN 5 HE22 0.02 0.06 -0.08 -0.04 7.69 7.64 1qiyE1 CYS 6 H -0.02 0.64 0.06 -0.55 8.50 8.64 1qiyE1 CYS 6 HA 0.00 0.27 1.04 -0.75 4.58 5.13 1qiyE1 CYS 6 HB2 -0.05 0.10 0.11 -0.04 2.97 3.09 1qiyE1 CYS 6 HB3 -0.02 -0.08 0.17 -0.04 2.97 3.00 1qiyE1 CYS 7 H -0.01 0.41 -0.02 -0.55 8.50 8.33 1qiyE1 CYS 7 HA -0.01 0.15 0.74 -0.75 4.58 4.71 1qiyE1 CYS 7 HB2 -0.02 0.27 0.15 -0.04 2.97 3.33 1qiyE1 CYS 7 HB3 -0.01 -0.05 0.12 -0.04 2.97 2.98 1qiyE1 THR 8 H -0.00 0.04 -0.28 -0.55 8.28 7.49 1qiyE1 THR 8 HA -0.00 0.08 0.64 -0.75 4.39 4.36 1qiyE1 THR 8 HB 0.00 0.10 0.07 -0.04 4.32 4.45 1qiyE1 THR 8 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.15 1qiyE1 SER 9 H 0.00 0.20 -0.12 -0.55 8.46 7.99 1qiyE1 SER 9 HA 0.01 0.14 0.66 -0.75 4.49 4.54 1qiyE1 SER 9 HB2 0.01 -0.02 -0.21 -0.04 3.95 3.69 1qiyE1 SER 9 HB3 0.01 0.03 -0.12 -0.04 3.93 3.81 1qiyE1 ILE 10 H 0.01 0.10 0.08 -0.55 8.25 7.89 1qiyE1 ILE 10 HA 0.01 0.21 0.71 -0.75 4.18 4.35 1qiyE1 ILE 10 HB 0.01 -0.06 0.16 -0.04 1.89 1.96 1qiyE1 ILE 10 HG12 0.00 0.07 -0.04 -0.04 1.49 1.49 1qiyE1 ILE 10 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.07 1qiyE1 ILE 10 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1qiyE1 ILE 10 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1qiyE1 CYS 11 H 0.01 0.24 0.24 -0.55 8.50 8.45 1qiyE1 CYS 11 HA 0.03 0.04 0.45 -0.75 4.58 4.35 1qiyE1 CYS 11 HB2 0.02 0.00 0.06 -0.04 2.97 3.01 1qiyE1 CYS 11 HB3 0.04 -0.04 -0.10 -0.04 2.97 2.83 1qiyE1 SER 12 H 0.05 0.06 0.17 -0.55 8.46 8.19 1qiyE1 SER 12 HA 0.04 0.24 0.60 -0.75 4.49 4.61 1qiyE1 SER 12 HB2 0.07 -0.09 0.18 -0.04 3.95 4.08 1qiyE1 SER 12 HB3 0.06 0.15 0.11 -0.04 3.93 4.21 1qiyE1 LEU 13 H 0.06 0.19 0.17 -0.55 8.37 8.24 1qiyE1 LEU 13 HA 0.05 0.13 0.42 -0.75 4.35 4.18 1qiyE1 LEU 13 HB2 0.06 -0.03 0.17 -0.04 1.64 1.80 1qiyE1 LEU 13 HB3 0.05 0.07 0.07 -0.04 1.64 1.78 1qiyE1 LEU 13 HG 0.04 -0.04 0.11 -0.04 1.64 1.70 1qiyE1 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1qiyE1 LEU 13 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1qiyE1 TYR 14 H 0.18 0.08 -0.10 -0.55 8.29 7.89 1qiyE1 TYR 14 HA 0.01 0.12 0.37 -0.75 4.56 4.30 1qiyE1 TYR 14 HB2 0.00 0.03 0.09 -0.04 3.06 3.15 1qiyE1 TYR 14 HB3 0.01 -0.06 0.08 -0.04 2.98 2.97 1qiyE1 TYR 14 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.07 1qiyE1 TYR 14 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1qiyE1 GLN 15 H 0.04 0.03 -0.21 -0.55 8.47 7.79 1qiyE1 GLN 15 HA -0.27 0.09 0.45 -0.75 4.36 3.88 1qiyE1 GLN 15 HB2 0.03 0.04 0.01 -0.04 2.15 2.20 1qiyE1 GLN 15 HB3 0.00 0.06 0.06 -0.04 2.02 2.11 1qiyE1 GLN 15 HG2 0.02 0.06 0.01 -0.04 2.40 2.45 1qiyE1 GLN 15 HG3 0.09 -0.15 0.07 -0.04 2.39 2.37 1qiyE1 GLN 15 HE21 0.04 0.06 -0.01 -0.04 6.97 7.02 1qiyE1 GLN 15 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 1qiyE1 LEU 16 H 0.02 0.37 -0.34 -0.55 8.37 7.88 1qiyE1 LEU 16 HA 0.18 0.05 0.56 -0.75 4.35 4.40 1qiyE1 LEU 16 HB2 0.04 0.06 0.13 -0.04 1.64 1.82 1qiyE1 LEU 16 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 1qiyE1 LEU 16 HG 0.04 0.09 -0.19 -0.04 1.64 1.54 1qiyE1 LEU 16 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1qiyE1 LEU 16 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1qiyE1 GLU 17 H -0.02 0.56 -0.07 -0.55 8.60 8.52 1qiyE1 GLU 17 HA 0.01 -0.03 0.32 -0.75 4.29 3.83 1qiyE1 GLU 17 HB2 -0.08 0.27 0.21 -0.04 2.09 2.44 1qiyE1 GLU 17 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.97 1qiyE1 GLU 17 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1qiyE1 GLU 17 HG3 0.07 -0.09 -0.15 -0.04 2.34 2.12 1qiyE1 ASN 18 H -0.17 0.19 -0.64 -0.55 8.53 7.35 1qiyE1 ASN 18 HA -0.23 0.02 0.36 -0.75 4.76 4.16 1qiyE1 ASN 18 HB2 -0.35 -0.06 0.10 -0.04 2.88 2.53 1qiyE1 ASN 18 HB3 -0.54 0.18 0.06 -0.04 2.79 2.45 1qiyE1 ASN 18 HD21 -0.58 -0.06 -0.09 -0.04 7.03 6.26 1qiyE1 ASN 18 HD22 -1.79 0.02 -0.21 -0.04 7.74 5.71 1qiyE1 TYR 19 H 0.06 0.42 -0.32 -0.55 8.29 7.90 1qiyE1 TYR 19 HA -0.03 0.12 0.67 -0.75 4.56 4.56 1qiyE1 TYR 19 HB2 -0.02 0.08 0.07 -0.04 3.06 3.15 1qiyE1 TYR 19 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.96 1qiyE1 TYR 19 HD2 -0.03 0.07 0.06 -0.04 7.15 7.21 1qiyE1 TYR 19 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1qiyE1 CYS 20 H 0.02 0.39 -0.18 -0.55 8.50 8.19 1qiyE1 CYS 20 HA 0.04 0.00 0.58 -0.75 4.58 4.45 1qiyE1 CYS 20 HB2 0.01 0.09 -0.03 -0.04 2.97 2.99 1qiyE1 CYS 20 HB3 0.02 -0.07 0.05 -0.04 2.97 2.92 1qiyE1 ASN 21 H 0.02 0.04 0.08 -0.55 8.53 8.12 1qiyE1 ASN 21 HA 0.00 0.16 0.25 -0.75 4.76 4.41 1qiyE1 ASN 21 HB2 0.01 -0.03 0.10 -0.04 2.88 2.93 1qiyE1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1qiyE1 ASN 21 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1qiyE1 ASN 21 HD22 0.01 -0.02 0.05 -0.04 7.74 7.73