============================================================================= 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 1.045 11.967 1.149 -99.200 -91.000 TYR 19 0.840 -1.830 2.577 -0.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hiqA1 GLY 1 HA2 0.03 0.05 0.14 -0.51 4.01 3.72 1hiqA1 GLY 1 HA3 0.02 -0.03 0.15 -0.51 4.01 3.64 1hiqA1 ILE 2 H 0.03 0.13 0.06 -0.55 8.25 7.93 1hiqA1 ILE 2 HA 0.21 0.10 0.34 -0.75 4.18 4.08 1hiqA1 ILE 2 HB -0.05 -0.07 0.11 -0.04 1.89 1.83 1hiqA1 ILE 2 HG12 0.14 0.05 0.07 -0.04 1.49 1.71 1hiqA1 ILE 2 HG13 0.03 -0.03 0.09 -0.04 1.21 1.26 1hiqA1 ILE 2 HG23 -0.46 0.02 -0.13 -0.04 0.93 0.31 1hiqA1 ILE 2 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1hiqA1 VAL 3 H -0.02 -0.02 -0.25 -0.55 8.24 7.40 1hiqA1 VAL 3 HA 0.01 0.22 0.85 -0.75 4.13 4.46 1hiqA1 VAL 3 HB -0.02 0.05 -0.08 -0.04 2.12 2.03 1hiqA1 VAL 3 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.73 1hiqA1 VAL 3 HG23 -0.03 0.01 0.00 -0.04 0.95 0.89 1hiqA1 GLU 4 H 0.00 -0.02 -0.03 -0.55 8.60 8.01 1hiqA1 GLU 4 HA 0.01 0.00 0.33 -0.75 4.29 3.88 1hiqA1 GLU 4 HB2 0.02 0.27 0.08 -0.04 2.09 2.42 1hiqA1 GLU 4 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 1hiqA1 GLU 4 HG2 0.00 -0.00 0.06 -0.04 2.34 2.36 1hiqA1 GLU 4 HG3 0.00 -0.12 0.06 -0.04 2.34 2.25 1hiqA1 GLN 5 H 0.04 0.45 -0.37 -0.55 8.47 8.04 1hiqA1 GLN 5 HA 0.03 -0.01 0.38 -0.75 4.36 4.01 1hiqA1 GLN 5 HB2 0.04 0.06 0.02 -0.04 2.15 2.22 1hiqA1 GLN 5 HB3 0.06 0.06 -0.01 -0.04 2.02 2.08 1hiqA1 GLN 5 HG2 0.03 -0.05 -0.07 -0.04 2.40 2.27 1hiqA1 GLN 5 HG3 0.03 -0.01 -0.45 -0.04 2.39 1.92 1hiqA1 GLN 5 HE21 0.02 -0.08 0.04 -0.04 6.97 6.91 1hiqA1 GLN 5 HE22 0.02 0.27 0.03 -0.04 7.69 7.97 1hiqA1 CYS 6 H 0.06 0.32 -0.12 -0.55 8.50 8.22 1hiqA1 CYS 6 HA 0.03 -0.02 0.22 -0.75 4.58 4.06 1hiqA1 CYS 6 HB2 0.08 0.11 0.07 -0.04 2.97 3.19 1hiqA1 CYS 6 HB3 0.05 -0.04 0.14 -0.04 2.97 3.08 1hiqA1 CYS 7 H 0.02 0.11 -1.23 -0.55 8.50 6.86 1hiqA1 CYS 7 HA 0.01 0.13 0.85 -0.75 4.58 4.82 1hiqA1 CYS 7 HB2 0.01 -0.05 -0.22 -0.04 2.97 2.68 1hiqA1 CYS 7 HB3 0.01 0.04 0.02 -0.04 2.97 3.00 1hiqA1 THR 8 H 0.01 0.59 0.27 -0.55 8.28 8.60 1hiqA1 THR 8 HA 0.01 0.06 0.60 -0.75 4.39 4.30 1hiqA1 THR 8 HB 0.01 -0.05 0.12 -0.04 4.32 4.35 1hiqA1 THR 8 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 1hiqA1 SER 9 H 0.02 0.21 0.03 -0.55 8.46 8.17 1hiqA1 SER 9 HA 0.01 0.12 0.71 -0.75 4.49 4.58 1hiqA1 SER 9 HB2 0.02 0.15 0.11 -0.04 3.95 4.19 1hiqA1 SER 9 HB3 0.01 -0.11 0.20 -0.04 3.93 3.99 1hiqA1 ILE 10 H 0.01 0.09 0.17 -0.55 8.25 7.97 1hiqA1 ILE 10 HA 0.02 0.23 0.81 -0.75 4.18 4.48 1hiqA1 ILE 10 HB 0.01 -0.05 0.04 -0.04 1.89 1.85 1hiqA1 ILE 10 HG12 0.01 0.08 -0.10 -0.04 1.49 1.44 1hiqA1 ILE 10 HG13 0.01 -0.06 -0.32 -0.04 1.21 0.79 1hiqA1 ILE 10 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 1hiqA1 ILE 10 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1hiqA1 CYS 11 H 0.02 0.21 0.16 -0.55 8.50 8.34 1hiqA1 CYS 11 HA 0.02 0.17 0.77 -0.75 4.58 4.79 1hiqA1 CYS 11 HB2 0.01 -0.09 0.04 -0.04 2.97 2.89 1hiqA1 CYS 11 HB3 0.03 0.07 -0.38 -0.04 2.97 2.65 1hiqA1 SER 12 H 0.01 0.11 0.16 -0.55 8.46 8.20 1hiqA1 SER 12 HA 0.01 0.28 0.91 -0.75 4.49 4.94 1hiqA1 SER 12 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 1hiqA1 SER 12 HB3 0.02 0.13 -0.03 -0.04 3.93 4.01 1hiqA1 LEU 13 H 0.01 0.23 0.17 -0.55 8.37 8.23 1hiqA1 LEU 13 HA -0.01 0.12 0.37 -0.75 4.35 4.07 1hiqA1 LEU 13 HB2 0.02 0.03 0.20 -0.04 1.64 1.84 1hiqA1 LEU 13 HB3 0.03 0.01 0.07 -0.04 1.64 1.71 1hiqA1 LEU 13 HG 0.00 0.03 0.09 -0.04 1.64 1.72 1hiqA1 LEU 13 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1hiqA1 LEU 13 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 1hiqA1 TYR 14 H 0.10 0.05 -0.28 -0.55 8.29 7.61 1hiqA1 TYR 14 HA -0.07 0.10 0.52 -0.75 4.56 4.36 1hiqA1 TYR 14 HB2 -0.04 0.03 0.06 -0.04 3.06 3.07 1hiqA1 TYR 14 HB3 -0.04 -0.03 0.06 -0.04 2.98 2.92 1hiqA1 TYR 14 HD2 -0.04 -0.00 -0.13 -0.04 7.15 6.93 1hiqA1 TYR 14 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.76 1hiqA1 GLN 15 H 0.07 -0.00 -0.09 -0.55 8.47 7.90 1hiqA1 GLN 15 HA -0.07 0.05 0.33 -0.75 4.36 3.91 1hiqA1 GLN 15 HB2 -0.03 0.02 0.18 -0.04 2.15 2.27 1hiqA1 GLN 15 HB3 -0.03 0.10 0.03 -0.04 2.02 2.08 1hiqA1 GLN 15 HG2 0.06 0.09 0.07 -0.04 2.40 2.58 1hiqA1 GLN 15 HG3 0.07 -0.09 0.12 -0.04 2.39 2.45 1hiqA1 GLN 15 HE21 0.02 0.18 0.07 -0.04 6.97 7.20 1hiqA1 GLN 15 HE22 0.03 0.05 0.02 -0.04 7.69 7.74 1hiqA1 LEU 16 H -0.20 0.30 -0.67 -0.55 8.37 7.25 1hiqA1 LEU 16 HA -0.90 0.09 0.47 -0.75 4.35 3.26 1hiqA1 LEU 16 HB2 -0.11 -0.02 -0.01 -0.04 1.64 1.46 1hiqA1 LEU 16 HB3 -0.16 0.12 0.19 -0.04 1.64 1.74 1hiqA1 LEU 16 HG 0.09 0.01 0.00 -0.04 1.64 1.71 1hiqA1 LEU 16 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1hiqA1 LEU 16 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 1hiqA1 GLU 17 H -0.28 0.43 0.15 -0.55 8.60 8.36 1hiqA1 GLU 17 HA -0.19 -0.04 0.38 -0.75 4.29 3.69 1hiqA1 GLU 17 HB2 -0.18 0.05 0.21 -0.04 2.09 2.13 1hiqA1 GLU 17 HB3 -0.59 0.10 0.23 -0.04 1.99 1.69 1hiqA1 GLU 17 HG2 -0.10 -0.03 0.03 -0.04 2.34 2.19 1hiqA1 GLU 17 HG3 -0.07 -0.03 -0.00 -0.04 2.34 2.20 1hiqA1 ASN 18 H -0.64 0.47 -0.36 -0.55 8.53 7.46 1hiqA1 ASN 18 HA -0.25 -0.06 0.32 -0.75 4.76 4.01 1hiqA1 ASN 18 HB2 -0.26 0.18 0.04 -0.04 2.88 2.81 1hiqA1 ASN 18 HB3 -0.10 -0.05 0.01 -0.04 2.79 2.60 1hiqA1 ASN 18 HD21 0.04 -0.06 -0.05 -0.04 7.03 6.92 1hiqA1 ASN 18 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.61 1hiqA1 TYR 19 H -0.44 0.66 -0.27 -0.55 8.29 7.69 1hiqA1 TYR 19 HA -0.04 -0.02 0.37 -0.75 4.56 4.11 1hiqA1 TYR 19 HB2 -0.05 -0.08 0.04 -0.04 3.06 2.94 1hiqA1 TYR 19 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.87 1hiqA1 TYR 19 HD2 -0.04 -0.10 0.02 -0.04 7.15 6.99 1hiqA1 TYR 19 HE2 -0.03 -0.04 0.10 -0.04 6.85 6.84 1hiqA1 CYS 20 H 0.02 0.24 -0.06 -0.55 8.50 8.15 1hiqA1 CYS 20 HA 0.03 -0.05 0.34 -0.75 4.58 4.15 1hiqA1 CYS 20 HB2 -0.04 -0.04 0.19 -0.04 2.97 3.03 1hiqA1 CYS 20 HB3 -0.05 -0.03 0.08 -0.04 2.97 2.92 1hiqA1 ASN 21 H -0.03 0.21 -0.32 -0.55 8.53 7.84 1hiqA1 ASN 21 HA 0.00 0.14 0.60 -0.75 4.76 4.75 1hiqA1 ASN 21 HB2 -0.01 0.03 0.04 -0.04 2.88 2.89 1hiqA1 ASN 21 HB3 0.00 -0.03 0.05 -0.04 2.79 2.78 1hiqA1 ASN 21 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 1hiqA1 ASN 21 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60