============================================================================= 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 2.429 4.117 12.498 -99.200 -91.000 TYR 19 0.840 -0.423 3.227 0.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hiqA10 GLY 1 HA2 0.01 0.03 0.19 -0.51 4.01 3.73 1hiqA10 GLY 1 HA3 0.01 0.04 0.13 -0.51 4.01 3.68 1hiqA10 ILE 2 H 0.03 0.27 0.05 -0.55 8.25 8.05 1hiqA10 ILE 2 HA 0.07 0.07 0.39 -0.75 4.18 3.96 1hiqA10 ILE 2 HB 0.08 0.03 0.11 -0.04 1.89 2.07 1hiqA10 ILE 2 HG12 0.30 -0.04 0.10 -0.04 1.49 1.80 1hiqA10 ILE 2 HG13 0.09 -0.02 0.09 -0.04 1.21 1.33 1hiqA10 ILE 2 HG23 0.13 0.02 -0.08 -0.04 0.93 0.96 1hiqA10 ILE 2 HD13 0.09 0.02 -0.00 -0.04 0.88 0.95 1hiqA10 VAL 3 H 0.02 0.26 -1.24 -0.55 8.24 6.74 1hiqA10 VAL 3 HA 0.05 0.10 0.70 -0.75 4.13 4.22 1hiqA10 VAL 3 HB -0.04 -0.00 0.10 -0.04 2.12 2.14 1hiqA10 VAL 3 HG13 -0.13 -0.00 -0.16 -0.04 0.97 0.64 1hiqA10 VAL 3 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 1hiqA10 GLU 4 H 0.06 0.22 -0.60 -0.55 8.60 7.73 1hiqA10 GLU 4 HA 0.02 0.16 0.62 -0.75 4.29 4.34 1hiqA10 GLU 4 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1hiqA10 GLU 4 HB3 0.02 0.10 0.00 -0.04 1.99 2.07 1hiqA10 GLU 4 HG2 0.04 0.14 0.06 -0.04 2.34 2.54 1hiqA10 GLU 4 HG3 0.03 -0.04 -0.17 -0.04 2.34 2.12 1hiqA10 GLN 5 H 0.06 0.11 -0.36 -0.55 8.47 7.74 1hiqA10 GLN 5 HA 0.03 0.24 0.88 -0.75 4.36 4.75 1hiqA10 GLN 5 HB2 0.06 0.08 -0.04 -0.04 2.15 2.21 1hiqA10 GLN 5 HB3 0.10 -0.03 0.09 -0.04 2.02 2.13 1hiqA10 GLN 5 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 1hiqA10 GLN 5 HG3 0.04 -0.02 -0.21 -0.04 2.39 2.15 1hiqA10 GLN 5 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1hiqA10 GLN 5 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1hiqA10 CYS 6 H 0.07 0.14 -0.02 -0.55 8.50 8.14 1hiqA10 CYS 6 HA 0.03 0.36 0.61 -0.75 4.58 4.83 1hiqA10 CYS 6 HB2 0.05 0.06 0.11 -0.04 2.97 3.15 1hiqA10 CYS 6 HB3 0.04 0.00 0.19 -0.04 2.97 3.16 1hiqA10 CYS 7 H 0.03 -0.14 -1.37 -0.55 8.50 6.47 1hiqA10 CYS 7 HA 0.01 0.18 0.69 -0.75 4.58 4.71 1hiqA10 CYS 7 HB2 0.01 0.18 -0.03 -0.04 2.97 3.10 1hiqA10 CYS 7 HB3 0.02 -0.19 -0.14 -0.04 2.97 2.61 1hiqA10 THR 8 H 0.02 -0.14 -0.21 -0.55 8.28 7.40 1hiqA10 THR 8 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1hiqA10 THR 8 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 1hiqA10 THR 8 HG23 0.02 -0.01 0.09 -0.04 1.22 1.28 1hiqA10 SER 9 H 0.02 0.30 0.18 -0.55 8.46 8.41 1hiqA10 SER 9 HA 0.01 0.18 0.78 -0.75 4.49 4.71 1hiqA10 SER 9 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 1hiqA10 SER 9 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 1hiqA10 ILE 10 H 0.01 0.12 0.15 -0.55 8.25 7.98 1hiqA10 ILE 10 HA 0.02 0.15 0.75 -0.75 4.18 4.35 1hiqA10 ILE 10 HB 0.01 -0.03 0.09 -0.04 1.89 1.93 1hiqA10 ILE 10 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 1hiqA10 ILE 10 HG13 0.01 0.01 -0.00 -0.04 1.21 1.18 1hiqA10 ILE 10 HG23 0.01 0.04 0.00 -0.04 0.93 0.94 1hiqA10 ILE 10 HD13 0.01 0.03 -0.13 -0.04 0.88 0.75 1hiqA10 CYS 11 H 0.03 0.16 0.16 -0.55 8.50 8.30 1hiqA10 CYS 11 HA 0.03 0.19 0.83 -0.75 4.58 4.87 1hiqA10 CYS 11 HB2 0.04 -0.18 0.16 -0.04 2.97 2.96 1hiqA10 CYS 11 HB3 0.04 0.06 -0.17 -0.04 2.97 2.86 1hiqA10 SER 12 H 0.04 0.05 0.21 -0.55 8.46 8.22 1hiqA10 SER 12 HA 0.04 0.31 0.84 -0.75 4.49 4.93 1hiqA10 SER 12 HB2 0.06 0.02 0.18 -0.04 3.95 4.17 1hiqA10 SER 12 HB3 0.04 0.16 0.01 -0.04 3.93 4.10 1hiqA10 LEU 13 H 0.06 0.25 0.16 -0.55 8.37 8.29 1hiqA10 LEU 13 HA 0.04 0.17 0.56 -0.75 4.35 4.37 1hiqA10 LEU 13 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1hiqA10 LEU 13 HB3 0.05 0.02 0.11 -0.04 1.64 1.77 1hiqA10 LEU 13 HG 0.00 0.01 0.12 -0.04 1.64 1.73 1hiqA10 LEU 13 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 1hiqA10 LEU 13 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1hiqA10 TYR 14 H 0.13 -0.14 -0.53 -0.55 8.29 7.20 1hiqA10 TYR 14 HA -0.01 0.25 0.79 -0.75 4.56 4.83 1hiqA10 TYR 14 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.01 1hiqA10 TYR 14 HB3 -0.01 0.00 -0.00 -0.04 2.98 2.93 1hiqA10 TYR 14 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.97 1hiqA10 TYR 14 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1hiqA10 GLN 15 H 0.13 -0.09 -0.02 -0.55 8.47 7.95 1hiqA10 GLN 15 HA 0.05 0.13 0.37 -0.75 4.36 4.15 1hiqA10 GLN 15 HB2 0.04 0.03 0.17 -0.04 2.15 2.34 1hiqA10 GLN 15 HB3 0.05 -0.02 0.23 -0.04 2.02 2.23 1hiqA10 GLN 15 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 1hiqA10 GLN 15 HG3 0.01 0.05 -0.24 -0.04 2.39 2.17 1hiqA10 GLN 15 HE21 -0.06 0.05 0.04 -0.04 6.97 6.96 1hiqA10 GLN 15 HE22 -0.11 -0.03 0.03 -0.04 7.69 7.54 1hiqA10 LEU 16 H 0.04 0.22 -0.22 -0.55 8.37 7.87 1hiqA10 LEU 16 HA 0.13 0.04 0.31 -0.75 4.35 4.07 1hiqA10 LEU 16 HB2 0.07 0.10 0.09 -0.04 1.64 1.87 1hiqA10 LEU 16 HB3 0.03 0.07 -0.11 -0.04 1.64 1.59 1hiqA10 LEU 16 HG 0.27 -0.01 0.03 -0.04 1.64 1.88 1hiqA10 LEU 16 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1hiqA10 LEU 16 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.84 1hiqA10 GLU 17 H -0.08 0.19 -0.52 -0.55 8.60 7.65 1hiqA10 GLU 17 HA -0.08 -0.05 0.32 -0.75 4.29 3.73 1hiqA10 GLU 17 HB2 -0.15 0.14 0.04 -0.04 2.09 2.08 1hiqA10 GLU 17 HB3 -0.16 -0.05 0.01 -0.04 1.99 1.75 1hiqA10 GLU 17 HG2 -0.21 -0.05 0.09 -0.04 2.34 2.13 1hiqA10 GLU 17 HG3 -0.23 -0.01 0.11 -0.04 2.34 2.18 1hiqA10 ASN 18 H -0.24 0.55 -0.48 -0.55 8.53 7.81 1hiqA10 ASN 18 HA -0.18 -0.03 0.34 -0.75 4.76 4.13 1hiqA10 ASN 18 HB2 -0.26 0.01 0.15 -0.04 2.88 2.74 1hiqA10 ASN 18 HB3 -0.85 0.00 0.07 -0.04 2.79 1.97 1hiqA10 ASN 18 HD21 -0.08 -0.04 0.02 -0.04 7.03 6.89 1hiqA10 ASN 18 HD22 -0.12 -0.01 0.09 -0.04 7.74 7.66 1hiqA10 TYR 19 H -0.62 0.33 -0.33 -0.55 8.29 7.13 1hiqA10 TYR 19 HA -0.00 0.17 0.79 -0.75 4.56 4.76 1hiqA10 TYR 19 HB2 -0.01 -0.02 -0.05 -0.04 3.06 2.95 1hiqA10 TYR 19 HB3 -0.00 -0.02 0.03 -0.04 2.98 2.95 1hiqA10 TYR 19 HD2 -0.00 -0.03 -0.00 -0.04 7.15 7.07 1hiqA10 TYR 19 HE2 0.00 0.05 0.05 -0.04 6.85 6.91 1hiqA10 CYS 20 H 0.16 0.02 0.00 -0.55 8.50 8.14 1hiqA10 CYS 20 HA 0.06 -0.05 0.34 -0.75 4.58 4.17 1hiqA10 CYS 20 HB2 0.02 -0.09 0.09 -0.04 2.97 2.95 1hiqA10 CYS 20 HB3 -0.03 0.14 0.18 -0.04 2.97 3.23 1hiqA10 ASN 21 H -0.01 0.35 -0.42 -0.55 8.53 7.91 1hiqA10 ASN 21 HA -0.00 0.06 0.38 -0.75 4.76 4.44 1hiqA10 ASN 21 HB2 -0.03 -0.06 -0.02 -0.04 2.88 2.73 1hiqA10 ASN 21 HB3 -0.02 0.08 -0.03 -0.04 2.79 2.78 1hiqA10 ASN 21 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.93 1hiqA10 ASN 21 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.66