============================================================================= 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 7.962 5.097 1.067 -99.200 -91.000 TYR 14 0.840 0.617 -12.401 -6.423 -99.200 -91.000 TYR 19 0.840 -2.284 -1.638 -1.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iohA6 GLY 1 HA2 -0.15 0.07 0.18 -0.51 4.01 3.61 1iohA6 GLY 1 HA3 -0.15 -0.15 0.20 -0.51 4.01 3.41 1iohA6 ILE 2 H -0.22 -0.17 0.13 -0.55 8.25 7.44 1iohA6 ILE 2 HA -0.44 0.11 0.33 -0.75 4.18 3.44 1iohA6 ILE 2 HB -1.20 0.35 0.19 -0.04 1.89 1.19 1iohA6 ILE 2 HG12 -0.12 -0.06 -0.28 -0.04 1.49 0.99 1iohA6 ILE 2 HG13 -0.05 -0.02 0.06 -0.04 1.21 1.15 1iohA6 ILE 2 HG23 -0.26 -0.06 -0.17 -0.04 0.93 0.40 1iohA6 ILE 2 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.77 1iohA6 VAL 3 H -0.18 0.15 0.20 -0.55 8.24 7.86 1iohA6 VAL 3 HA -0.08 0.22 0.79 -0.75 4.13 4.31 1iohA6 VAL 3 HB -0.14 0.00 0.16 -0.04 2.12 2.10 1iohA6 VAL 3 HG13 -0.08 0.01 0.01 -0.04 0.97 0.86 1iohA6 VAL 3 HG23 -0.07 0.05 0.00 -0.04 0.95 0.89 1iohA6 GLU 4 H -0.22 0.04 0.12 -0.55 8.60 8.00 1iohA6 GLU 4 HA -1.09 0.15 0.61 -0.75 4.29 3.21 1iohA6 GLU 4 HB2 -0.15 0.03 0.05 -0.04 2.09 1.98 1iohA6 GLU 4 HB3 -0.18 0.10 0.11 -0.04 1.99 1.98 1iohA6 GLU 4 HG2 -0.23 0.09 0.04 -0.04 2.34 2.20 1iohA6 GLU 4 HG3 -0.51 -0.09 -0.03 -0.04 2.34 1.67 1iohA6 GLN 5 H -0.07 -0.10 -0.61 -0.55 8.47 7.13 1iohA6 GLN 5 HA 0.04 0.27 0.72 -0.75 4.36 4.64 1iohA6 GLN 5 HB2 0.08 -0.02 -0.14 -0.04 2.15 2.04 1iohA6 GLN 5 HB3 0.18 0.04 -0.19 -0.04 2.02 2.00 1iohA6 GLN 5 HG2 0.12 0.01 -0.06 -0.04 2.40 2.42 1iohA6 GLN 5 HG3 0.07 -0.02 0.04 -0.04 2.39 2.44 1iohA6 GLN 5 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.93 1iohA6 GLN 5 HE22 0.05 0.02 -0.06 -0.04 7.69 7.66 1iohA6 CYS 6 H 0.00 -0.08 -0.26 -0.55 8.50 7.61 1iohA6 CYS 6 HA 0.06 0.13 0.95 -0.75 4.58 4.96 1iohA6 CYS 6 HB2 0.06 0.31 0.19 -0.04 2.97 3.48 1iohA6 CYS 6 HB3 0.05 0.03 0.00 -0.04 2.97 3.01 1iohA6 CYS 7 H -0.00 0.09 0.18 -0.55 8.50 8.22 1iohA6 CYS 7 HA 0.05 0.17 0.72 -0.75 4.58 4.77 1iohA6 CYS 7 HB2 0.03 0.19 0.27 -0.04 2.97 3.42 1iohA6 CYS 7 HB3 0.08 -0.01 0.07 -0.04 2.97 3.07 1iohA6 HIS 8 H 0.09 0.20 0.05 -0.55 8.41 8.21 1iohA6 HIS 8 HA 0.01 0.05 0.37 -0.75 4.63 4.30 1iohA6 HIS 8 HB2 0.01 0.24 0.05 -0.04 3.26 3.52 1iohA6 HIS 8 HB3 0.01 -0.00 0.08 -0.04 3.20 3.25 1iohA6 HIS 8 HD2 0.00 -0.01 -0.13 -0.04 6.97 6.80 1iohA6 HIS 8 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 1iohA6 SER 9 H 0.09 0.06 -1.17 -0.55 8.46 6.90 1iohA6 SER 9 HA 0.04 0.09 0.38 -0.75 4.49 4.25 1iohA6 SER 9 HB2 0.04 -0.05 0.00 -0.04 3.95 3.90 1iohA6 SER 9 HB3 0.07 0.06 -0.48 -0.04 3.93 3.54 1iohA6 ILE 10 H 0.03 0.11 0.03 -0.55 8.25 7.86 1iohA6 ILE 10 HA 0.03 0.17 0.66 -0.75 4.18 4.29 1iohA6 ILE 10 HB 0.01 -0.06 0.24 -0.04 1.89 2.04 1iohA6 ILE 10 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 1iohA6 ILE 10 HG13 0.02 0.06 -0.06 -0.04 1.21 1.18 1iohA6 ILE 10 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 1iohA6 ILE 10 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1iohA6 CYS 11 H 0.04 0.40 0.16 -0.55 8.50 8.55 1iohA6 CYS 11 HA 0.03 0.03 0.36 -0.75 4.58 4.24 1iohA6 CYS 11 HB2 0.05 -0.35 0.10 -0.04 2.97 2.72 1iohA6 CYS 11 HB3 0.06 0.50 0.21 -0.04 2.97 3.70 1iohA6 SER 12 H 0.02 -0.09 0.12 -0.55 8.46 7.96 1iohA6 SER 12 HA 0.00 0.32 0.94 -0.75 4.49 5.00 1iohA6 SER 12 HB2 -0.04 0.03 0.06 -0.04 3.95 3.95 1iohA6 SER 12 HB3 -0.03 0.16 0.01 -0.04 3.93 4.02 1iohA6 LEU 13 H 0.04 -0.10 0.24 -0.55 8.37 8.00 1iohA6 LEU 13 HA 0.03 0.13 0.43 -0.75 4.35 4.19 1iohA6 LEU 13 HB2 0.05 -0.03 -0.38 -0.04 1.64 1.24 1iohA6 LEU 13 HB3 0.11 0.02 -0.09 -0.04 1.64 1.64 1iohA6 LEU 13 HG 0.03 0.29 0.35 -0.04 1.64 2.27 1iohA6 LEU 13 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1iohA6 LEU 13 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1iohA6 TYR 14 H 0.18 0.11 0.21 -0.55 8.29 8.24 1iohA6 TYR 14 HA -0.06 0.15 0.40 -0.75 4.56 4.30 1iohA6 TYR 14 HB2 -0.03 -0.07 0.18 -0.04 3.06 3.10 1iohA6 TYR 14 HB3 -0.04 0.09 0.00 -0.04 2.98 2.98 1iohA6 TYR 14 HD2 -0.03 -0.05 -0.01 -0.04 7.15 7.03 1iohA6 TYR 14 HE2 -0.02 0.03 -0.00 -0.04 6.85 6.82 1iohA6 GLN 15 H 0.05 -0.11 -0.33 -0.55 8.47 7.54 1iohA6 GLN 15 HA -0.12 0.17 0.50 -0.75 4.36 4.15 1iohA6 GLN 15 HB2 0.02 0.02 -0.08 -0.04 2.15 2.06 1iohA6 GLN 15 HB3 0.03 0.08 -0.00 -0.04 2.02 2.09 1iohA6 GLN 15 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1iohA6 GLN 15 HG3 0.04 -0.25 0.07 -0.04 2.39 2.21 1iohA6 GLN 15 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1iohA6 GLN 15 HE22 0.05 0.07 -0.02 -0.04 7.69 7.75 1iohA6 LEU 16 H -0.09 0.08 -0.28 -0.55 8.37 7.53 1iohA6 LEU 16 HA -0.45 0.09 0.42 -0.75 4.35 3.66 1iohA6 LEU 16 HB2 -0.03 0.13 0.08 -0.04 1.64 1.77 1iohA6 LEU 16 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 1iohA6 LEU 16 HG 0.03 -0.20 -0.06 -0.04 1.64 1.37 1iohA6 LEU 16 HD13 0.04 0.03 -0.04 -0.04 0.93 0.92 1iohA6 LEU 16 HD23 0.21 0.01 -0.03 -0.04 0.89 1.05 1iohA6 GLU 17 H -0.23 0.19 -0.77 -0.55 8.60 7.25 1iohA6 GLU 17 HA -0.12 0.11 0.48 -0.75 4.29 4.01 1iohA6 GLU 17 HB2 -0.17 -0.02 0.10 -0.04 2.09 1.96 1iohA6 GLU 17 HB3 -0.20 0.04 -0.01 -0.04 1.99 1.78 1iohA6 GLU 17 HG2 -0.13 0.01 0.05 -0.04 2.34 2.23 1iohA6 GLU 17 HG3 -0.10 0.00 0.03 -0.04 2.34 2.24 1iohA6 ASN 18 H -0.45 0.30 -0.26 -0.55 8.53 7.56 1iohA6 ASN 18 HA -0.10 0.09 0.53 -0.75 4.76 4.53 1iohA6 ASN 18 HB2 -0.08 0.06 -0.02 -0.04 2.88 2.80 1iohA6 ASN 18 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.80 1iohA6 ASN 18 HD21 -0.06 0.01 0.06 -0.04 7.03 6.99 1iohA6 ASN 18 HD22 -0.12 -0.15 0.12 -0.04 7.74 7.55 1iohA6 TYR 19 H -0.50 0.14 -0.60 -0.55 8.29 6.78 1iohA6 TYR 19 HA -0.01 0.13 0.58 -0.75 4.56 4.51 1iohA6 TYR 19 HB2 -0.01 0.05 0.13 -0.04 3.06 3.20 1iohA6 TYR 19 HB3 -0.01 -0.06 0.16 -0.04 2.98 3.04 1iohA6 TYR 19 HD2 -0.01 -0.01 -0.19 -0.04 7.15 6.90 1iohA6 TYR 19 HE2 -0.00 -0.10 -0.11 -0.04 6.85 6.59 1iohA6 CYS 20 H 0.02 0.26 -0.92 -0.55 8.50 7.31 1iohA6 CYS 20 HA 0.03 0.04 0.64 -0.75 4.58 4.53 1iohA6 CYS 20 HB2 -0.03 0.03 0.08 -0.04 2.97 3.00 1iohA6 CYS 20 HB3 -0.01 -0.00 0.18 -0.04 2.97 3.09 1iohA6 ASN 21 H 0.03 0.17 0.05 -0.55 8.53 8.24 1iohA6 ASN 21 HA 0.02 0.11 0.18 -0.75 4.76 4.32 1iohA6 ASN 21 HB2 0.02 0.03 0.04 -0.04 2.88 2.92 1iohA6 ASN 21 HB3 0.02 -0.00 0.10 -0.04 2.79 2.86 1iohA6 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1iohA6 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71