============================================================================= 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 7.128 6.629 0.344 -99.200 -91.000 TYR 14 0.840 1.052 -12.291 -5.156 -99.200 -91.000 TYR 19 0.840 -3.069 -1.340 -1.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iohA9 GLY 1 HA2 -0.02 0.08 0.11 -0.51 4.01 3.67 1iohA9 GLY 1 HA3 -0.07 -0.13 0.20 -0.51 4.01 3.50 1iohA9 ILE 2 H -0.18 0.07 0.14 -0.55 8.25 7.73 1iohA9 ILE 2 HA 0.12 0.27 0.81 -0.75 4.18 4.63 1iohA9 ILE 2 HB -1.08 0.09 0.02 -0.04 1.89 0.88 1iohA9 ILE 2 HG12 -0.04 -0.03 -0.26 -0.04 1.49 1.12 1iohA9 ILE 2 HG13 0.16 0.01 0.04 -0.04 1.21 1.38 1iohA9 ILE 2 HG23 -0.24 -0.00 0.09 -0.04 0.93 0.75 1iohA9 ILE 2 HD13 -0.07 0.02 -0.00 -0.04 0.88 0.78 1iohA9 VAL 3 H -0.14 0.07 0.17 -0.55 8.24 7.79 1iohA9 VAL 3 HA -0.09 0.17 0.75 -0.75 4.13 4.21 1iohA9 VAL 3 HB -0.15 -0.00 0.14 -0.04 2.12 2.07 1iohA9 VAL 3 HG13 -0.13 0.01 -0.02 -0.04 0.97 0.79 1iohA9 VAL 3 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 1iohA9 GLU 4 H -0.21 0.04 -0.09 -0.55 8.60 7.79 1iohA9 GLU 4 HA -1.27 0.15 0.52 -0.75 4.29 2.93 1iohA9 GLU 4 HB2 -0.07 0.18 -0.09 -0.04 2.09 2.07 1iohA9 GLU 4 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 1iohA9 GLU 4 HG2 -0.35 -0.03 -0.05 -0.04 2.34 1.86 1iohA9 GLU 4 HG3 -0.14 -0.11 0.06 -0.04 2.34 2.10 1iohA9 GLN 5 H -0.07 -0.09 -0.82 -0.55 8.47 6.95 1iohA9 GLN 5 HA 0.03 0.24 0.68 -0.75 4.36 4.56 1iohA9 GLN 5 HB2 0.05 0.14 -0.10 -0.04 2.15 2.20 1iohA9 GLN 5 HB3 0.08 0.06 -0.06 -0.04 2.02 2.06 1iohA9 GLN 5 HG2 0.06 -0.14 -0.12 -0.04 2.40 2.16 1iohA9 GLN 5 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 1iohA9 GLN 5 HE21 0.12 0.20 0.02 -0.04 6.97 7.27 1iohA9 GLN 5 HE22 0.07 -0.04 -0.00 -0.04 7.69 7.68 1iohA9 CYS 6 H -0.01 -0.03 -0.26 -0.55 8.50 7.66 1iohA9 CYS 6 HA 0.03 0.15 0.82 -0.75 4.58 4.83 1iohA9 CYS 6 HB2 0.03 0.20 0.18 -0.04 2.97 3.35 1iohA9 CYS 6 HB3 0.03 0.01 0.02 -0.04 2.97 2.99 1iohA9 CYS 7 H -0.03 0.02 0.13 -0.55 8.50 8.08 1iohA9 CYS 7 HA 0.04 0.15 0.69 -0.75 4.58 4.70 1iohA9 CYS 7 HB2 -0.06 -0.00 0.35 -0.04 2.97 3.22 1iohA9 CYS 7 HB3 0.07 -0.00 0.02 -0.04 2.97 3.02 1iohA9 HIS 8 H 0.02 0.15 -0.15 -0.55 8.41 7.89 1iohA9 HIS 8 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1iohA9 HIS 8 HB2 0.01 0.25 -0.04 -0.04 3.26 3.45 1iohA9 HIS 8 HB3 0.01 -0.02 0.11 -0.04 3.20 3.26 1iohA9 HIS 8 HD2 0.00 0.03 -0.26 -0.04 6.97 6.69 1iohA9 HIS 8 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1iohA9 SER 9 H 0.08 0.16 -1.15 -0.55 8.46 7.01 1iohA9 SER 9 HA 0.04 0.03 0.21 -0.75 4.49 4.02 1iohA9 SER 9 HB2 0.03 -0.09 0.01 -0.04 3.95 3.86 1iohA9 SER 9 HB3 0.04 0.08 0.13 -0.04 3.93 4.14 1iohA9 ILE 10 H 0.02 0.12 0.07 -0.55 8.25 7.91 1iohA9 ILE 10 HA 0.02 0.17 0.88 -0.75 4.18 4.49 1iohA9 ILE 10 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 1iohA9 ILE 10 HG12 0.01 0.00 0.00 -0.04 1.49 1.46 1iohA9 ILE 10 HG13 0.01 0.02 -0.22 -0.04 1.21 0.98 1iohA9 ILE 10 HG23 0.00 0.04 -0.01 -0.04 0.93 0.92 1iohA9 ILE 10 HD13 0.01 -0.01 0.03 -0.04 0.88 0.86 1iohA9 CYS 11 H 0.02 0.17 0.17 -0.55 8.50 8.30 1iohA9 CYS 11 HA 0.01 0.19 0.81 -0.75 4.58 4.83 1iohA9 CYS 11 HB2 0.02 -0.29 0.09 -0.04 2.97 2.74 1iohA9 CYS 11 HB3 0.03 0.50 -0.01 -0.04 2.97 3.45 1iohA9 SER 12 H -0.00 0.00 0.00 -0.55 8.46 7.92 1iohA9 SER 12 HA -0.03 0.28 0.82 -0.75 4.49 4.82 1iohA9 SER 12 HB2 -0.11 -0.03 0.17 -0.04 3.95 3.94 1iohA9 SER 12 HB3 -0.08 0.18 -0.03 -0.04 3.93 3.97 1iohA9 LEU 13 H -0.03 -0.03 0.21 -0.55 8.37 7.98 1iohA9 LEU 13 HA 0.02 0.21 0.72 -0.75 4.35 4.54 1iohA9 LEU 13 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.59 1iohA9 LEU 13 HB3 0.09 0.05 -0.07 -0.04 1.64 1.67 1iohA9 LEU 13 HG 0.01 0.32 -0.24 -0.04 1.64 1.69 1iohA9 LEU 13 HD13 0.01 0.00 -0.07 -0.04 0.93 0.84 1iohA9 LEU 13 HD23 0.02 -0.01 0.02 -0.04 0.89 0.89 1iohA9 TYR 14 H 0.13 0.07 0.21 -0.55 8.29 8.14 1iohA9 TYR 14 HA -0.06 0.13 0.37 -0.75 4.56 4.24 1iohA9 TYR 14 HB2 -0.04 -0.07 0.15 -0.04 3.06 3.06 1iohA9 TYR 14 HB3 -0.04 0.10 0.02 -0.04 2.98 3.02 1iohA9 TYR 14 HD2 -0.03 -0.05 0.02 -0.04 7.15 7.06 1iohA9 TYR 14 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 1iohA9 GLN 15 H 0.05 -0.08 -0.44 -0.55 8.47 7.45 1iohA9 GLN 15 HA -0.09 0.16 0.51 -0.75 4.36 4.18 1iohA9 GLN 15 HB2 0.00 -0.01 -0.06 -0.04 2.15 2.04 1iohA9 GLN 15 HB3 0.01 0.13 0.03 -0.04 2.02 2.15 1iohA9 GLN 15 HG2 0.04 -0.08 -0.03 -0.04 2.40 2.29 1iohA9 GLN 15 HG3 0.02 -0.14 0.01 -0.04 2.39 2.24 1iohA9 GLN 15 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 1iohA9 GLN 15 HE22 0.03 0.06 -0.01 -0.04 7.69 7.73 1iohA9 LEU 16 H -0.08 0.05 -0.21 -0.55 8.37 7.59 1iohA9 LEU 16 HA -0.57 0.10 0.55 -0.75 4.35 3.68 1iohA9 LEU 16 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1iohA9 LEU 16 HB3 0.06 0.01 0.15 -0.04 1.64 1.82 1iohA9 LEU 16 HG 0.02 -0.18 -0.09 -0.04 1.64 1.35 1iohA9 LEU 16 HD13 0.04 0.03 0.00 -0.04 0.93 0.96 1iohA9 LEU 16 HD23 0.24 0.01 -0.01 -0.04 0.89 1.09 1iohA9 GLU 17 H -0.21 0.23 -0.83 -0.55 8.60 7.24 1iohA9 GLU 17 HA -0.08 0.11 0.58 -0.75 4.29 4.14 1iohA9 GLU 17 HB2 -0.07 0.02 0.06 -0.04 2.09 2.05 1iohA9 GLU 17 HB3 -0.13 0.03 -0.04 -0.04 1.99 1.81 1iohA9 GLU 17 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 1iohA9 GLU 17 HG3 -0.03 -0.08 -0.08 -0.04 2.34 2.11 1iohA9 ASN 18 H -0.42 0.27 -0.21 -0.55 8.53 7.62 1iohA9 ASN 18 HA -0.08 0.16 0.64 -0.75 4.76 4.73 1iohA9 ASN 18 HB2 -0.09 0.02 -0.03 -0.04 2.88 2.74 1iohA9 ASN 18 HB3 -0.04 -0.00 0.12 -0.04 2.79 2.82 1iohA9 ASN 18 HD21 -0.08 -0.03 0.06 -0.04 7.03 6.94 1iohA9 ASN 18 HD22 -0.12 -0.05 0.12 -0.04 7.74 7.65 1iohA9 TYR 19 H -0.39 0.11 -0.52 -0.55 8.29 6.95 1iohA9 TYR 19 HA -0.00 0.13 0.50 -0.75 4.56 4.43 1iohA9 TYR 19 HB2 -0.00 0.09 0.02 -0.04 3.06 3.13 1iohA9 TYR 19 HB3 -0.00 -0.04 0.13 -0.04 2.98 3.02 1iohA9 TYR 19 HD2 -0.00 0.05 -0.20 -0.04 7.15 6.96 1iohA9 TYR 19 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 1iohA9 CYS 20 H 0.03 0.18 -0.92 -0.55 8.50 7.24 1iohA9 CYS 20 HA 0.04 0.06 0.71 -0.75 4.58 4.65 1iohA9 CYS 20 HB2 0.01 0.01 0.00 -0.04 2.97 2.95 1iohA9 CYS 20 HB3 -0.01 0.15 0.09 -0.04 2.97 3.17 1iohA9 ASN 21 H 0.03 0.14 0.04 -0.55 8.53 8.20 1iohA9 ASN 21 HA 0.02 0.13 0.20 -0.75 4.76 4.35 1iohA9 ASN 21 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 1iohA9 ASN 21 HB3 0.02 0.02 0.06 -0.04 2.79 2.86 1iohA9 ASN 21 HD21 0.01 0.02 0.05 -0.04 7.03 7.08 1iohA9 ASN 21 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73