============================================================================= 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 -21.314 6.566 3.792 -99.200 -91.000 TYR 19 0.840 -11.675 14.708 8.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1izaA1 GLY 1 HA2 0.04 0.07 0.12 -0.51 4.01 3.74 1izaA1 GLY 1 HA3 -0.01 -0.10 0.23 -0.51 4.01 3.63 1izaA1 ILE 2 H -0.10 0.15 0.10 -0.55 8.25 7.85 1izaA1 ILE 2 HA -0.33 0.11 0.49 -0.75 4.18 3.70 1izaA1 ILE 2 HB -0.50 0.06 0.09 -0.04 1.89 1.50 1izaA1 ILE 2 HG12 -0.25 0.01 -0.11 -0.04 1.49 1.09 1izaA1 ILE 2 HG13 -0.61 -0.01 0.04 -0.04 1.21 0.59 1izaA1 ILE 2 HG23 -0.13 0.01 0.04 -0.04 0.93 0.81 1izaA1 ILE 2 HD13 -0.45 0.02 0.01 -0.04 0.88 0.42 1izaA1 VAL 3 H -0.07 0.08 -0.07 -0.55 8.24 7.63 1izaA1 VAL 3 HA -0.05 0.13 0.46 -0.75 4.13 3.92 1izaA1 VAL 3 HB -0.03 0.01 0.12 -0.04 2.12 2.18 1izaA1 VAL 3 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 1izaA1 VAL 3 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 1izaA1 GLU 4 H -0.01 0.20 -0.13 -0.55 8.60 8.11 1izaA1 GLU 4 HA -0.00 -0.05 0.35 -0.75 4.29 3.82 1izaA1 GLU 4 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1izaA1 GLU 4 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.00 1izaA1 GLU 4 HG2 0.02 0.04 -0.38 -0.04 2.34 1.98 1izaA1 GLU 4 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 1izaA1 GLN 5 H 0.00 0.22 -0.49 -0.55 8.47 7.66 1izaA1 GLN 5 HA 0.04 0.10 0.55 -0.75 4.36 4.29 1izaA1 GLN 5 HB2 0.09 0.15 0.09 -0.04 2.15 2.44 1izaA1 GLN 5 HB3 0.12 0.01 0.02 -0.04 2.02 2.13 1izaA1 GLN 5 HG2 0.08 -0.04 0.07 -0.04 2.40 2.47 1izaA1 GLN 5 HG3 0.07 -0.01 0.06 -0.04 2.39 2.46 1izaA1 GLN 5 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 1izaA1 GLN 5 HE22 0.06 0.00 0.00 -0.04 7.69 7.72 1izaA1 CYS 6 H -0.01 0.39 -0.24 -0.55 8.50 8.09 1izaA1 CYS 6 HA 0.02 0.09 0.67 -0.75 4.58 4.61 1izaA1 CYS 6 HB2 -0.07 0.47 0.13 -0.04 2.97 3.46 1izaA1 CYS 6 HB3 -0.02 -0.05 0.09 -0.04 2.97 2.95 1izaA1 CYS 7 H -0.01 0.05 0.13 -0.55 8.50 8.12 1izaA1 CYS 7 HA -0.01 0.27 1.10 -0.75 4.58 5.19 1izaA1 CYS 7 HB2 -0.01 -0.07 0.03 -0.04 2.97 2.88 1izaA1 CYS 7 HB3 -0.01 -0.01 -0.13 -0.04 2.97 2.77 1izaA1 THR 8 H -0.00 -0.02 0.09 -0.55 8.28 7.80 1izaA1 THR 8 HA 0.00 0.08 0.58 -0.75 4.39 4.29 1izaA1 THR 8 HB 0.00 0.01 0.09 -0.04 4.32 4.39 1izaA1 THR 8 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.16 1izaA1 SER 9 H 0.01 -0.04 -0.26 -0.55 8.46 7.62 1izaA1 SER 9 HA 0.01 0.13 0.45 -0.75 4.49 4.32 1izaA1 SER 9 HB2 0.02 0.26 0.00 -0.04 3.95 4.20 1izaA1 SER 9 HB3 0.02 -0.07 0.13 -0.04 3.93 3.96 1izaA1 ILE 10 H 0.02 0.15 0.08 -0.55 8.25 7.95 1izaA1 ILE 10 HA 0.02 0.27 0.78 -0.75 4.18 4.49 1izaA1 ILE 10 HB 0.01 0.09 -0.20 -0.04 1.89 1.76 1izaA1 ILE 10 HG12 0.02 0.06 -0.31 -0.04 1.49 1.22 1izaA1 ILE 10 HG13 0.01 0.06 0.03 -0.04 1.21 1.28 1izaA1 ILE 10 HG23 0.02 -0.03 -0.00 -0.04 0.93 0.87 1izaA1 ILE 10 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 1izaA1 CYS 11 H 0.03 0.26 0.14 -0.55 8.50 8.38 1izaA1 CYS 11 HA 0.06 0.10 0.88 -0.75 4.58 4.86 1izaA1 CYS 11 HB2 0.06 0.04 0.05 -0.04 2.97 3.08 1izaA1 CYS 11 HB3 0.10 -0.11 -0.00 -0.04 2.97 2.92 1izaA1 SER 12 H 0.08 0.01 0.24 -0.55 8.46 8.24 1izaA1 SER 12 HA 0.04 0.26 0.64 -0.75 4.49 4.68 1izaA1 SER 12 HB2 0.15 0.08 0.19 -0.04 3.95 4.33 1izaA1 SER 12 HB3 0.11 0.14 0.13 -0.04 3.93 4.27 1izaA1 LEU 13 H -0.13 0.23 0.16 -0.55 8.37 8.09 1izaA1 LEU 13 HA -0.09 0.13 0.51 -0.75 4.35 4.15 1izaA1 LEU 13 HB2 -0.13 0.07 0.12 -0.04 1.64 1.66 1izaA1 LEU 13 HB3 -0.14 0.01 0.13 -0.04 1.64 1.60 1izaA1 LEU 13 HG -0.17 0.05 0.04 -0.04 1.64 1.52 1izaA1 LEU 13 HD13 -0.42 -0.00 0.03 -0.04 0.93 0.50 1izaA1 LEU 13 HD23 -0.40 0.01 -0.08 -0.04 0.89 0.38 1izaA1 TYR 14 H 0.04 -0.06 -0.53 -0.55 8.29 7.18 1izaA1 TYR 14 HA 0.00 0.23 0.66 -0.75 4.56 4.70 1izaA1 TYR 14 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 1izaA1 TYR 14 HB3 -0.01 0.09 0.01 -0.04 2.98 3.03 1izaA1 TYR 14 HD2 0.00 -0.00 0.02 -0.04 7.15 7.13 1izaA1 TYR 14 HE2 0.00 0.04 -0.00 -0.04 6.85 6.85 1izaA1 GLN 15 H 0.13 0.02 -0.04 -0.55 8.47 8.02 1izaA1 GLN 15 HA 0.03 0.17 0.49 -0.75 4.36 4.29 1izaA1 GLN 15 HB2 0.09 -0.21 0.21 -0.04 2.15 2.20 1izaA1 GLN 15 HB3 0.10 0.12 -0.07 -0.04 2.02 2.14 1izaA1 GLN 15 HG2 0.05 0.07 0.06 -0.04 2.40 2.54 1izaA1 GLN 15 HG3 0.05 -0.00 0.06 -0.04 2.39 2.46 1izaA1 GLN 15 HE21 0.04 0.08 0.03 -0.04 6.97 7.09 1izaA1 GLN 15 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1izaA1 LEU 16 H 0.07 0.18 -0.20 -0.55 8.37 7.88 1izaA1 LEU 16 HA 0.46 0.10 0.48 -0.75 4.35 4.64 1izaA1 LEU 16 HB2 0.08 0.18 0.07 -0.04 1.64 1.92 1izaA1 LEU 16 HB3 0.05 0.04 -0.06 -0.04 1.64 1.62 1izaA1 LEU 16 HG 0.05 0.00 -0.05 -0.04 1.64 1.61 1izaA1 LEU 16 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1izaA1 LEU 16 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1izaA1 GLU 17 H 0.02 0.09 -0.60 -0.55 8.60 7.56 1izaA1 GLU 17 HA 0.02 0.09 0.31 -0.75 4.29 3.95 1izaA1 GLU 17 HB2 -0.01 0.15 0.11 -0.04 2.09 2.31 1izaA1 GLU 17 HB3 0.01 0.17 0.03 -0.04 1.99 2.16 1izaA1 GLU 17 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 1izaA1 GLU 17 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1izaA1 ASN 18 H -0.12 0.12 -0.63 -0.55 8.53 7.35 1izaA1 ASN 18 HA -0.13 0.03 0.33 -0.75 4.76 4.23 1izaA1 ASN 18 HB2 -0.73 0.11 0.03 -0.04 2.88 2.25 1izaA1 ASN 18 HB3 -0.32 -0.02 0.05 -0.04 2.79 2.45 1izaA1 ASN 18 HD21 -0.08 -0.11 0.08 -0.04 7.03 6.89 1izaA1 ASN 18 HD22 -0.24 0.06 0.09 -0.04 7.74 7.61 1izaA1 TYR 19 H -0.15 0.15 -0.67 -0.55 8.29 7.07 1izaA1 TYR 19 HA 0.00 0.07 0.31 -0.75 4.56 4.19 1izaA1 TYR 19 HB2 -0.00 0.23 0.11 -0.04 3.06 3.35 1izaA1 TYR 19 HB3 0.00 -0.08 0.15 -0.04 2.98 3.00 1izaA1 TYR 19 HD2 0.00 0.01 0.06 -0.04 7.15 7.18 1izaA1 TYR 19 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 1izaA1 CYS 20 H 0.02 0.46 -0.38 -0.55 8.50 8.05 1izaA1 CYS 20 HA 0.04 0.01 0.47 -0.75 4.58 4.35 1izaA1 CYS 20 HB2 0.01 0.11 0.07 -0.04 2.97 3.12 1izaA1 CYS 20 HB3 0.02 -0.06 0.11 -0.04 2.97 2.99 1izaA1 ASN 21 H 0.02 0.04 0.05 -0.55 8.53 8.09 1izaA1 ASN 21 HA 0.02 0.29 0.55 -0.75 4.76 4.86 1izaA1 ASN 21 HB2 0.01 -0.01 0.05 -0.04 2.88 2.90 1izaA1 ASN 21 HB3 0.01 -0.01 0.08 -0.04 2.79 2.82 1izaA1 ASN 21 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 1izaA1 ASN 21 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68