============================================================================= 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 8.043 6.997 -0.041 -99.200 -91.000 TYR 14 0.840 3.345 -9.676 -4.617 -99.200 -91.000 TYR 19 0.840 -2.506 -1.673 -1.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iohA8 GLY 1 HA2 -0.08 0.07 0.17 -0.51 4.01 3.66 1iohA8 GLY 1 HA3 -0.13 -0.09 0.19 -0.51 4.01 3.47 1iohA8 ILE 2 H -0.15 -0.10 0.10 -0.55 8.25 7.56 1iohA8 ILE 2 HA 0.01 0.24 0.76 -0.75 4.18 4.43 1iohA8 ILE 2 HB -0.15 -0.11 0.12 -0.04 1.89 1.70 1iohA8 ILE 2 HG12 -1.14 0.25 -0.32 -0.04 1.49 0.25 1iohA8 ILE 2 HG13 -0.49 -0.13 -0.44 -0.04 1.21 0.12 1iohA8 ILE 2 HG23 0.02 0.01 -0.02 -0.04 0.93 0.91 1iohA8 ILE 2 HD13 -0.36 0.02 -0.04 -0.04 0.88 0.46 1iohA8 VAL 3 H -0.12 0.18 0.21 -0.55 8.24 7.96 1iohA8 VAL 3 HA -0.08 0.21 0.70 -0.75 4.13 4.21 1iohA8 VAL 3 HB -0.08 0.00 0.12 -0.04 2.12 2.13 1iohA8 VAL 3 HG13 -0.02 0.03 0.00 -0.04 0.97 0.94 1iohA8 VAL 3 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 1iohA8 GLU 4 H -0.20 -0.05 0.01 -0.55 8.60 7.81 1iohA8 GLU 4 HA -1.64 0.19 0.59 -0.75 4.29 2.67 1iohA8 GLU 4 HB2 -0.14 0.13 -0.04 -0.04 2.09 1.99 1iohA8 GLU 4 HB3 -0.12 0.08 0.08 -0.04 1.99 1.99 1iohA8 GLU 4 HG2 -0.13 -0.01 -0.01 -0.04 2.34 2.15 1iohA8 GLU 4 HG3 -0.12 -0.16 0.12 -0.04 2.34 2.14 1iohA8 GLN 5 H -0.16 -0.06 -0.42 -0.55 8.47 7.28 1iohA8 GLN 5 HA -0.05 0.23 0.65 -0.75 4.36 4.44 1iohA8 GLN 5 HB2 -0.03 0.10 -0.16 -0.04 2.15 2.02 1iohA8 GLN 5 HB3 -0.01 0.02 -0.27 -0.04 2.02 1.73 1iohA8 GLN 5 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 1iohA8 GLN 5 HG3 0.01 0.08 -0.01 -0.04 2.39 2.43 1iohA8 GLN 5 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.91 1iohA8 GLN 5 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1iohA8 CYS 6 H -0.10 0.01 -0.33 -0.55 8.50 7.52 1iohA8 CYS 6 HA -0.02 0.16 0.44 -0.75 4.58 4.41 1iohA8 CYS 6 HB2 -0.03 0.11 0.17 -0.04 2.97 3.18 1iohA8 CYS 6 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.92 1iohA8 CYS 7 H -0.12 0.01 -0.22 -0.55 8.50 7.62 1iohA8 CYS 7 HA 0.03 0.15 0.69 -0.75 4.58 4.70 1iohA8 CYS 7 HB2 -0.02 -0.13 0.22 -0.04 2.97 3.00 1iohA8 CYS 7 HB3 0.13 0.05 0.12 -0.04 2.97 3.23 1iohA8 HIS 8 H -0.12 0.02 -0.30 -0.55 8.41 7.46 1iohA8 HIS 8 HA 0.00 0.08 0.54 -0.75 4.63 4.50 1iohA8 HIS 8 HB2 0.00 0.27 0.07 -0.04 3.26 3.57 1iohA8 HIS 8 HB3 0.00 -0.07 0.11 -0.04 3.20 3.20 1iohA8 HIS 8 HD2 -0.00 -0.00 0.08 -0.04 6.97 7.01 1iohA8 HIS 8 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1iohA8 SER 9 H 0.04 -0.03 -0.87 -0.55 8.46 7.06 1iohA8 SER 9 HA 0.04 0.08 0.43 -0.75 4.49 4.28 1iohA8 SER 9 HB2 0.03 -0.13 0.19 -0.04 3.95 4.00 1iohA8 SER 9 HB3 0.05 0.02 -0.27 -0.04 3.93 3.70 1iohA8 ILE 10 H 0.02 0.07 0.17 -0.55 8.25 7.96 1iohA8 ILE 10 HA 0.00 0.21 0.97 -0.75 4.18 4.62 1iohA8 ILE 10 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 1iohA8 ILE 10 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 1iohA8 ILE 10 HG13 0.01 0.08 -0.41 -0.04 1.21 0.85 1iohA8 ILE 10 HG23 -0.00 0.02 0.07 -0.04 0.93 0.99 1iohA8 ILE 10 HD13 0.02 -0.00 0.01 -0.04 0.88 0.86 1iohA8 CYS 11 H -0.02 0.11 0.08 -0.55 8.50 8.13 1iohA8 CYS 11 HA -0.02 0.22 0.79 -0.75 4.58 4.83 1iohA8 CYS 11 HB2 -0.04 0.06 0.05 -0.04 2.97 2.99 1iohA8 CYS 11 HB3 -0.06 -0.19 0.08 -0.04 2.97 2.76 1iohA8 SER 12 H -0.18 0.07 -0.02 -0.55 8.46 7.79 1iohA8 SER 12 HA -0.14 0.19 0.56 -0.75 4.49 4.35 1iohA8 SER 12 HB2 -0.60 -0.03 0.13 -0.04 3.95 3.41 1iohA8 SER 12 HB3 -0.12 0.24 0.02 -0.04 3.93 4.04 1iohA8 LEU 13 H -0.95 0.00 0.16 -0.55 8.37 7.04 1iohA8 LEU 13 HA -0.21 0.14 0.50 -0.75 4.35 4.02 1iohA8 LEU 13 HB2 -0.17 -0.03 -0.30 -0.04 1.64 1.10 1iohA8 LEU 13 HB3 -0.10 0.04 -0.06 -0.04 1.64 1.47 1iohA8 LEU 13 HG -0.10 0.27 0.36 -0.04 1.64 2.13 1iohA8 LEU 13 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1iohA8 LEU 13 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.79 1iohA8 TYR 14 H -0.79 0.19 0.17 -0.55 8.29 7.31 1iohA8 TYR 14 HA -0.07 0.14 0.39 -0.75 4.56 4.26 1iohA8 TYR 14 HB2 -0.05 0.08 0.04 -0.04 3.06 3.10 1iohA8 TYR 14 HB3 -0.04 0.07 0.13 -0.04 2.98 3.10 1iohA8 TYR 14 HD2 -0.03 0.08 -0.06 -0.04 7.15 7.10 1iohA8 TYR 14 HE2 -0.01 0.09 -0.00 -0.04 6.85 6.88 1iohA8 GLN 15 H -0.50 -0.16 -0.50 -0.55 8.47 6.77 1iohA8 GLN 15 HA -0.07 0.18 0.54 -0.75 4.36 4.26 1iohA8 GLN 15 HB2 -0.10 0.03 -0.04 -0.04 2.15 1.99 1iohA8 GLN 15 HB3 0.04 0.13 0.06 -0.04 2.02 2.21 1iohA8 GLN 15 HG2 0.11 -0.01 -0.03 -0.04 2.40 2.43 1iohA8 GLN 15 HG3 -0.41 -0.24 0.03 -0.04 2.39 1.72 1iohA8 GLN 15 HE21 0.16 0.00 -0.02 -0.04 6.97 7.07 1iohA8 GLN 15 HE22 0.11 0.07 -0.02 -0.04 7.69 7.81 1iohA8 LEU 16 H -0.30 0.07 -0.14 -0.55 8.37 7.46 1iohA8 LEU 16 HA -0.95 0.12 0.48 -0.75 4.35 3.25 1iohA8 LEU 16 HB2 -0.15 0.09 0.09 -0.04 1.64 1.63 1iohA8 LEU 16 HB3 -0.06 0.02 0.14 -0.04 1.64 1.70 1iohA8 LEU 16 HG -0.12 -0.19 -0.01 -0.04 1.64 1.28 1iohA8 LEU 16 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 1iohA8 LEU 16 HD23 0.22 0.03 0.01 -0.04 0.89 1.11 1iohA8 GLU 17 H -0.29 0.18 -0.93 -0.55 8.60 7.02 1iohA8 GLU 17 HA -0.11 0.11 0.55 -0.75 4.29 4.09 1iohA8 GLU 17 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 1iohA8 GLU 17 HB3 -0.06 0.06 -0.02 -0.04 1.99 1.92 1iohA8 GLU 17 HG2 -0.03 0.00 0.09 -0.04 2.34 2.36 1iohA8 GLU 17 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.25 1iohA8 ASN 18 H -0.44 0.33 -0.26 -0.55 8.53 7.62 1iohA8 ASN 18 HA -0.02 0.17 0.75 -0.75 4.76 4.90 1iohA8 ASN 18 HB2 0.07 0.03 0.04 -0.04 2.88 2.98 1iohA8 ASN 18 HB3 0.02 -0.02 0.15 -0.04 2.79 2.90 1iohA8 ASN 18 HD21 -0.03 0.07 0.05 -0.04 7.03 7.08 1iohA8 ASN 18 HD22 -0.03 -0.00 -0.08 -0.04 7.74 7.59 1iohA8 TYR 19 H -0.26 0.16 -0.55 -0.55 8.29 7.09 1iohA8 TYR 19 HA -0.00 0.17 0.68 -0.75 4.56 4.65 1iohA8 TYR 19 HB2 -0.01 0.07 0.06 -0.04 3.06 3.13 1iohA8 TYR 19 HB3 -0.01 -0.05 0.14 -0.04 2.98 3.02 1iohA8 TYR 19 HD2 -0.01 0.04 -0.33 -0.04 7.15 6.80 1iohA8 TYR 19 HE2 -0.02 -0.07 -0.03 -0.04 6.85 6.69 1iohA8 CYS 20 H 0.05 0.13 -0.63 -0.55 8.50 7.50 1iohA8 CYS 20 HA 0.05 0.14 0.75 -0.75 4.58 4.75 1iohA8 CYS 20 HB2 0.01 0.03 -0.01 -0.04 2.97 2.95 1iohA8 CYS 20 HB3 0.01 0.06 -0.01 -0.04 2.97 2.99 1iohA8 ASN 21 H 0.02 0.12 0.04 -0.55 8.53 8.17 1iohA8 ASN 21 HA 0.02 0.13 0.21 -0.75 4.76 4.37 1iohA8 ASN 21 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1iohA8 ASN 21 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1iohA8 ASN 21 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1iohA8 ASN 21 HD22 0.01 0.01 0.01 -0.04 7.74 7.74