============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 8 0.900 7.621 6.091 -1.007 -99.200 -91.000 TYR 14 0.840 0.707 -12.618 -5.145 -99.200 -91.000 TYR 19 0.840 -2.830 -1.662 -1.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iohA12 GLY 1 HA2 -0.10 -0.07 0.13 -0.51 4.01 3.46 1iohA12 GLY 1 HA3 -0.04 0.07 0.10 -0.51 4.01 3.64 1iohA12 ILE 2 H -0.25 0.27 0.08 -0.55 8.25 7.80 1iohA12 ILE 2 HA 0.09 0.08 0.35 -0.75 4.18 3.94 1iohA12 ILE 2 HB -0.94 0.10 0.11 -0.04 1.89 1.12 1iohA12 ILE 2 HG12 -0.03 -0.02 -0.27 -0.04 1.49 1.13 1iohA12 ILE 2 HG13 0.14 -0.00 0.02 -0.04 1.21 1.33 1iohA12 ILE 2 HG23 -0.20 0.01 0.08 -0.04 0.93 0.77 1iohA12 ILE 2 HD13 -0.07 0.02 0.00 -0.04 0.88 0.79 1iohA12 VAL 3 H -0.13 0.11 -0.12 -0.55 8.24 7.55 1iohA12 VAL 3 HA -0.04 0.14 0.76 -0.75 4.13 4.23 1iohA12 VAL 3 HB -0.11 -0.00 0.08 -0.04 2.12 2.05 1iohA12 VAL 3 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 1iohA12 VAL 3 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.89 1iohA12 GLU 4 H -0.25 0.04 -0.15 -0.55 8.60 7.69 1iohA12 GLU 4 HA -1.78 0.09 0.38 -0.75 4.29 2.22 1iohA12 GLU 4 HB2 -0.17 0.06 -0.04 -0.04 2.09 1.90 1iohA12 GLU 4 HB3 -0.23 0.06 0.10 -0.04 1.99 1.88 1iohA12 GLU 4 HG2 -0.36 0.01 0.00 -0.04 2.34 1.96 1iohA12 GLU 4 HG3 -0.19 -0.12 0.05 -0.04 2.34 2.04 1iohA12 GLN 5 H -0.11 0.06 -0.97 -0.55 8.47 6.91 1iohA12 GLN 5 HA -0.00 0.17 0.76 -0.75 4.36 4.54 1iohA12 GLN 5 HB2 0.05 0.11 0.07 -0.04 2.15 2.34 1iohA12 GLN 5 HB3 0.04 -0.11 -0.09 -0.04 2.02 1.82 1iohA12 GLN 5 HG2 0.02 -0.03 -0.09 -0.04 2.40 2.26 1iohA12 GLN 5 HG3 -0.02 -0.13 -0.17 -0.04 2.39 2.03 1iohA12 GLN 5 HE21 0.07 -0.06 -0.09 -0.04 6.97 6.85 1iohA12 GLN 5 HE22 0.13 -0.03 -0.10 -0.04 7.69 7.66 1iohA12 CYS 6 H 0.01 0.23 0.02 -0.55 8.50 8.21 1iohA12 CYS 6 HA 0.04 0.20 0.81 -0.75 4.58 4.88 1iohA12 CYS 6 HB2 0.06 -0.01 0.14 -0.04 2.97 3.12 1iohA12 CYS 6 HB3 0.04 0.02 0.07 -0.04 2.97 3.06 1iohA12 CYS 7 H 0.01 0.12 0.22 -0.55 8.50 8.30 1iohA12 CYS 7 HA 0.07 0.09 0.56 -0.75 4.58 4.55 1iohA12 CYS 7 HB2 0.06 -0.08 0.13 -0.04 2.97 3.05 1iohA12 CYS 7 HB3 0.10 0.12 0.19 -0.04 2.97 3.34 1iohA12 HIS 8 H 0.12 0.28 -0.13 -0.55 8.41 8.14 1iohA12 HIS 8 HA 0.01 0.05 0.47 -0.75 4.63 4.41 1iohA12 HIS 8 HB2 0.01 0.30 -0.02 -0.04 3.26 3.51 1iohA12 HIS 8 HB3 0.01 -0.04 0.02 -0.04 3.20 3.15 1iohA12 HIS 8 HD2 0.00 0.03 0.03 -0.04 6.97 7.00 1iohA12 HIS 8 HE1 -0.00 -0.03 -0.13 -0.04 7.75 7.55 1iohA12 SER 9 H 0.09 0.03 -0.68 -0.55 8.46 7.36 1iohA12 SER 9 HA 0.05 0.13 0.71 -0.75 4.49 4.62 1iohA12 SER 9 HB2 0.03 -0.00 0.01 -0.04 3.95 3.95 1iohA12 SER 9 HB3 0.05 -0.03 -0.03 -0.04 3.93 3.88 1iohA12 ILE 10 H 0.03 0.06 0.12 -0.55 8.25 7.90 1iohA12 ILE 10 HA 0.03 0.14 0.71 -0.75 4.18 4.30 1iohA12 ILE 10 HB 0.01 -0.05 0.20 -0.04 1.89 2.01 1iohA12 ILE 10 HG12 0.01 -0.01 0.03 -0.04 1.49 1.49 1iohA12 ILE 10 HG13 0.02 0.05 -0.09 -0.04 1.21 1.16 1iohA12 ILE 10 HG23 0.01 0.04 -0.02 -0.04 0.93 0.93 1iohA12 ILE 10 HD13 0.01 -0.01 0.05 -0.04 0.88 0.90 1iohA12 CYS 11 H 0.03 0.15 0.21 -0.55 8.50 8.34 1iohA12 CYS 11 HA 0.02 0.20 0.80 -0.75 4.58 4.85 1iohA12 CYS 11 HB2 0.04 -0.16 0.01 -0.04 2.97 2.82 1iohA12 CYS 11 HB3 0.04 0.19 -0.30 -0.04 2.97 2.86 1iohA12 SER 12 H 0.03 -0.02 -0.01 -0.55 8.46 7.92 1iohA12 SER 12 HA 0.03 0.27 0.76 -0.75 4.49 4.79 1iohA12 SER 12 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 1iohA12 SER 12 HB3 0.01 0.19 -0.01 -0.04 3.93 4.08 1iohA12 LEU 13 H 0.11 -0.02 0.22 -0.55 8.37 8.14 1iohA12 LEU 13 HA 0.01 0.19 0.72 -0.75 4.35 4.53 1iohA12 LEU 13 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 1iohA12 LEU 13 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 1iohA12 LEU 13 HG 0.03 0.24 -0.32 -0.04 1.64 1.54 1iohA12 LEU 13 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1iohA12 LEU 13 HD23 -0.00 0.00 0.07 -0.04 0.89 0.92 1iohA12 TYR 14 H 0.37 0.07 0.21 -0.55 8.29 8.39 1iohA12 TYR 14 HA -0.06 0.13 0.36 -0.75 4.56 4.23 1iohA12 TYR 14 HB2 -0.03 -0.07 0.14 -0.04 3.06 3.05 1iohA12 TYR 14 HB3 -0.04 0.10 0.02 -0.04 2.98 3.01 1iohA12 TYR 14 HD2 -0.03 -0.07 0.08 -0.04 7.15 7.09 1iohA12 TYR 14 HE2 -0.02 0.03 0.02 -0.04 6.85 6.84 1iohA12 GLN 15 H 0.04 -0.12 -0.63 -0.55 8.47 7.21 1iohA12 GLN 15 HA -0.12 0.18 0.57 -0.75 4.36 4.25 1iohA12 GLN 15 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 1iohA12 GLN 15 HB3 0.05 0.09 -0.04 -0.04 2.02 2.09 1iohA12 GLN 15 HG2 0.04 -0.19 -0.04 -0.04 2.40 2.17 1iohA12 GLN 15 HG3 0.04 0.07 -0.05 -0.04 2.39 2.40 1iohA12 GLN 15 HE21 0.06 -0.14 -0.35 -0.04 6.97 6.50 1iohA12 GLN 15 HE22 0.04 0.07 -0.09 -0.04 7.69 7.66 1iohA12 LEU 16 H -0.11 0.03 -0.09 -0.55 8.37 7.65 1iohA12 LEU 16 HA -0.48 0.07 0.44 -0.75 4.35 3.62 1iohA12 LEU 16 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 1iohA12 LEU 16 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 1iohA12 LEU 16 HG 0.01 -0.15 -0.01 -0.04 1.64 1.45 1iohA12 LEU 16 HD13 0.04 0.03 0.04 -0.04 0.93 1.00 1iohA12 LEU 16 HD23 0.22 0.00 -0.05 -0.04 0.89 1.02 1iohA12 GLU 17 H -0.28 0.21 -0.89 -0.55 8.60 7.09 1iohA12 GLU 17 HA -0.14 0.10 0.53 -0.75 4.29 4.02 1iohA12 GLU 17 HB2 -0.21 -0.02 -0.02 -0.04 2.09 1.80 1iohA12 GLU 17 HB3 -0.19 0.08 -0.03 -0.04 1.99 1.81 1iohA12 GLU 17 HG2 -0.12 0.01 0.08 -0.04 2.34 2.26 1iohA12 GLU 17 HG3 -0.19 -0.05 -0.02 -0.04 2.34 2.03 1iohA12 ASN 18 H -0.47 0.33 -0.19 -0.55 8.53 7.66 1iohA12 ASN 18 HA -0.07 0.13 0.55 -0.75 4.76 4.62 1iohA12 ASN 18 HB2 0.01 0.01 -0.01 -0.04 2.88 2.85 1iohA12 ASN 18 HB3 -0.00 -0.01 0.13 -0.04 2.79 2.86 1iohA12 ASN 18 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.93 1iohA12 ASN 18 HD22 -0.07 0.05 0.09 -0.04 7.74 7.77 1iohA12 TYR 19 H -0.42 0.14 -0.69 -0.55 8.29 6.78 1iohA12 TYR 19 HA -0.01 0.17 0.65 -0.75 4.56 4.62 1iohA12 TYR 19 HB2 -0.01 0.07 0.04 -0.04 3.06 3.12 1iohA12 TYR 19 HB3 -0.01 -0.05 0.13 -0.04 2.98 3.02 1iohA12 TYR 19 HD2 -0.01 0.08 -0.35 -0.04 7.15 6.83 1iohA12 TYR 19 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 1iohA12 CYS 20 H 0.01 0.26 -0.65 -0.55 8.50 7.57 1iohA12 CYS 20 HA 0.03 0.02 0.65 -0.75 4.58 4.52 1iohA12 CYS 20 HB2 -0.03 -0.01 0.09 -0.04 2.97 2.98 1iohA12 CYS 20 HB3 -0.02 0.13 0.18 -0.04 2.97 3.22 1iohA12 ASN 21 H 0.03 0.16 0.07 -0.55 8.53 8.24 1iohA12 ASN 21 HA 0.02 0.12 0.19 -0.75 4.76 4.34 1iohA12 ASN 21 HB2 0.02 0.03 0.04 -0.04 2.88 2.92 1iohA12 ASN 21 HB3 0.01 -0.01 0.10 -0.04 2.79 2.86 1iohA12 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.01 1iohA12 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71