============================================================================= 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 8.298 5.095 0.546 -99.200 -91.000 TYR 14 0.840 -1.583 -12.255 -1.799 -99.200 -91.000 TYR 19 0.840 -2.673 -1.363 -1.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iohA4 GLY 1 HA2 -0.06 -0.03 0.20 -0.51 4.01 3.62 1iohA4 GLY 1 HA3 -0.01 0.01 0.17 -0.51 4.01 3.67 1iohA4 ILE 2 H -0.33 0.22 0.09 -0.55 8.25 7.69 1iohA4 ILE 2 HA -0.15 0.10 0.36 -0.75 4.18 3.74 1iohA4 ILE 2 HB -1.49 0.08 0.12 -0.04 1.89 0.56 1iohA4 ILE 2 HG12 -0.07 -0.01 0.05 -0.04 1.49 1.42 1iohA4 ILE 2 HG13 -0.31 0.07 0.02 -0.04 1.21 0.94 1iohA4 ILE 2 HG23 -0.27 0.02 -0.00 -0.04 0.93 0.64 1iohA4 ILE 2 HD13 -0.07 -0.01 -0.25 -0.04 0.88 0.51 1iohA4 VAL 3 H -0.16 0.09 -0.19 -0.55 8.24 7.43 1iohA4 VAL 3 HA -0.11 0.18 0.70 -0.75 4.13 4.14 1iohA4 VAL 3 HB -0.11 0.01 0.02 -0.04 2.12 2.00 1iohA4 VAL 3 HG13 -0.10 0.02 -0.00 -0.04 0.97 0.85 1iohA4 VAL 3 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 1iohA4 GLU 4 H -0.13 0.03 -0.31 -0.55 8.60 7.65 1iohA4 GLU 4 HA -1.05 0.12 0.55 -0.75 4.29 3.15 1iohA4 GLU 4 HB2 0.02 0.11 -0.04 -0.04 2.09 2.15 1iohA4 GLU 4 HB3 0.20 0.04 0.09 -0.04 1.99 2.28 1iohA4 GLU 4 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 1iohA4 GLU 4 HG3 -0.05 -0.16 0.03 -0.04 2.34 2.12 1iohA4 GLN 5 H -0.08 0.22 -0.50 -0.55 8.47 7.56 1iohA4 GLN 5 HA 0.03 0.16 0.61 -0.75 4.36 4.41 1iohA4 GLN 5 HB2 0.07 0.33 0.06 -0.04 2.15 2.57 1iohA4 GLN 5 HB3 0.07 -0.08 -0.16 -0.04 2.02 1.81 1iohA4 GLN 5 HG2 0.07 -0.11 -0.06 -0.04 2.40 2.27 1iohA4 GLN 5 HG3 0.05 0.03 -0.02 -0.04 2.39 2.41 1iohA4 GLN 5 HE21 0.07 -0.07 -0.05 -0.04 6.97 6.88 1iohA4 GLN 5 HE22 0.09 0.04 -0.06 -0.04 7.69 7.71 1iohA4 CYS 6 H -0.06 0.10 -0.18 -0.55 8.50 7.81 1iohA4 CYS 6 HA 0.00 0.30 0.77 -0.75 4.58 4.91 1iohA4 CYS 6 HB2 -0.00 0.10 0.14 -0.04 2.97 3.16 1iohA4 CYS 6 HB3 -0.00 0.02 0.04 -0.04 2.97 2.99 1iohA4 CYS 7 H -0.16 0.16 -0.02 -0.55 8.50 7.92 1iohA4 CYS 7 HA -0.04 0.10 0.60 -0.75 4.58 4.48 1iohA4 CYS 7 HB2 -0.14 -0.09 0.24 -0.04 2.97 2.93 1iohA4 CYS 7 HB3 -0.39 0.03 0.13 -0.04 2.97 2.70 1iohA4 HIS 8 H -0.24 0.07 -0.34 -0.55 8.41 7.35 1iohA4 HIS 8 HA 0.01 0.11 0.58 -0.75 4.63 4.57 1iohA4 HIS 8 HB2 0.01 0.21 -0.01 -0.04 3.26 3.43 1iohA4 HIS 8 HB3 0.01 -0.05 0.11 -0.04 3.20 3.23 1iohA4 HIS 8 HD2 0.00 0.08 -0.28 -0.04 6.97 6.72 1iohA4 HIS 8 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 1iohA4 SER 9 H 0.03 0.14 -0.90 -0.55 8.46 7.19 1iohA4 SER 9 HA 0.04 0.02 0.23 -0.75 4.49 4.03 1iohA4 SER 9 HB2 0.04 -0.05 0.11 -0.04 3.95 4.01 1iohA4 SER 9 HB3 0.04 0.03 0.20 -0.04 3.93 4.16 1iohA4 ILE 10 H 0.02 0.10 0.15 -0.55 8.25 7.98 1iohA4 ILE 10 HA 0.02 0.18 0.98 -0.75 4.18 4.61 1iohA4 ILE 10 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 1iohA4 ILE 10 HG12 0.01 0.01 0.01 -0.04 1.49 1.48 1iohA4 ILE 10 HG13 0.02 -0.06 -0.08 -0.04 1.21 1.05 1iohA4 ILE 10 HG23 0.01 0.02 0.07 -0.04 0.93 1.00 1iohA4 ILE 10 HD13 0.02 0.00 0.08 -0.04 0.88 0.94 1iohA4 CYS 11 H 0.02 0.14 0.18 -0.55 8.50 8.29 1iohA4 CYS 11 HA 0.03 0.20 0.85 -0.75 4.58 4.91 1iohA4 CYS 11 HB2 0.04 0.03 -0.13 -0.04 2.97 2.87 1iohA4 CYS 11 HB3 0.05 -0.12 -0.00 -0.04 2.97 2.85 1iohA4 SER 12 H 0.03 0.00 0.04 -0.55 8.46 7.99 1iohA4 SER 12 HA 0.02 0.30 0.90 -0.75 4.49 4.96 1iohA4 SER 12 HB2 0.04 -0.06 0.20 -0.04 3.95 4.09 1iohA4 SER 12 HB3 0.02 0.14 0.06 -0.04 3.93 4.11 1iohA4 LEU 13 H 0.05 -0.06 0.22 -0.55 8.37 8.03 1iohA4 LEU 13 HA -0.00 0.21 0.67 -0.75 4.35 4.47 1iohA4 LEU 13 HB2 0.01 -0.05 -0.03 -0.04 1.64 1.54 1iohA4 LEU 13 HB3 -0.03 0.05 -0.06 -0.04 1.64 1.56 1iohA4 LEU 13 HG 0.01 0.33 -0.18 -0.04 1.64 1.75 1iohA4 LEU 13 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 1iohA4 LEU 13 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 1iohA4 TYR 14 H 0.12 0.07 0.21 -0.55 8.29 8.14 1iohA4 TYR 14 HA -0.06 0.14 0.38 -0.75 4.56 4.27 1iohA4 TYR 14 HB2 -0.03 -0.01 0.19 -0.04 3.06 3.17 1iohA4 TYR 14 HB3 -0.04 0.03 0.03 -0.04 2.98 2.96 1iohA4 TYR 14 HD2 -0.04 -0.01 -0.03 -0.04 7.15 7.03 1iohA4 TYR 14 HE2 -0.03 0.03 0.00 -0.04 6.85 6.81 1iohA4 GLN 15 H 0.07 -0.08 -0.37 -0.55 8.47 7.54 1iohA4 GLN 15 HA -0.04 0.15 0.44 -0.75 4.36 4.16 1iohA4 GLN 15 HB2 0.02 0.03 -0.09 -0.04 2.15 2.07 1iohA4 GLN 15 HB3 0.04 0.11 0.00 -0.04 2.02 2.13 1iohA4 GLN 15 HG2 0.06 -0.03 0.01 -0.04 2.40 2.39 1iohA4 GLN 15 HG3 0.04 -0.22 0.02 -0.04 2.39 2.19 1iohA4 GLN 15 HE21 0.02 -0.11 0.04 -0.04 6.97 6.88 1iohA4 GLN 15 HE22 0.03 0.12 0.00 -0.04 7.69 7.80 1iohA4 LEU 16 H -0.09 0.07 -0.27 -0.55 8.37 7.53 1iohA4 LEU 16 HA -0.45 0.07 0.46 -0.75 4.35 3.67 1iohA4 LEU 16 HB2 -0.05 0.08 0.01 -0.04 1.64 1.64 1iohA4 LEU 16 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 1iohA4 LEU 16 HG 0.00 -0.15 -0.08 -0.04 1.64 1.37 1iohA4 LEU 16 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 1iohA4 LEU 16 HD23 0.17 -0.02 -0.14 -0.04 0.89 0.87 1iohA4 GLU 17 H -0.23 0.25 -0.71 -0.55 8.60 7.36 1iohA4 GLU 17 HA -0.16 0.05 0.39 -0.75 4.29 3.81 1iohA4 GLU 17 HB2 -0.33 0.03 0.16 -0.04 2.09 1.91 1iohA4 GLU 17 HB3 -0.31 0.02 -0.03 -0.04 1.99 1.63 1iohA4 GLU 17 HG2 -0.20 0.02 0.05 -0.04 2.34 2.17 1iohA4 GLU 17 HG3 -0.19 -0.02 -0.04 -0.04 2.34 2.05 1iohA4 ASN 18 H -0.45 0.30 -0.40 -0.55 8.53 7.44 1iohA4 ASN 18 HA -0.10 0.13 0.60 -0.75 4.76 4.64 1iohA4 ASN 18 HB2 -0.18 0.00 -0.02 -0.04 2.88 2.64 1iohA4 ASN 18 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.80 1iohA4 ASN 18 HD21 -0.12 -0.04 0.06 -0.04 7.03 6.90 1iohA4 ASN 18 HD22 -0.08 -0.13 0.12 -0.04 7.74 7.60 1iohA4 TYR 19 H -0.53 0.18 -0.43 -0.55 8.29 6.97 1iohA4 TYR 19 HA -0.01 0.11 0.60 -0.75 4.56 4.51 1iohA4 TYR 19 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 1iohA4 TYR 19 HB3 -0.01 -0.06 0.16 -0.04 2.98 3.03 1iohA4 TYR 19 HD2 -0.00 0.06 -0.18 -0.04 7.15 6.99 1iohA4 TYR 19 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 1iohA4 CYS 20 H -0.00 0.22 -0.92 -0.55 8.50 7.25 1iohA4 CYS 20 HA 0.02 0.06 0.81 -0.75 4.58 4.72 1iohA4 CYS 20 HB2 -0.03 -0.05 -0.01 -0.04 2.97 2.84 1iohA4 CYS 20 HB3 -0.05 0.21 0.07 -0.04 2.97 3.16 1iohA4 ASN 21 H 0.01 0.04 0.04 -0.55 8.53 8.08 1iohA4 ASN 21 HA 0.01 0.12 0.21 -0.75 4.76 4.35 1iohA4 ASN 21 HB2 0.00 -0.02 0.10 -0.04 2.88 2.93 1iohA4 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1iohA4 ASN 21 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 1iohA4 ASN 21 HD22 0.01 0.01 0.01 -0.04 7.74 7.72