============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 -26.986 6.495 -23.011 -99.200 -91.000 TYR 19 0.840 -21.156 -3.315 -22.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyK1 GLY 1 HA2 -0.01 0.06 0.16 -0.51 4.01 3.71 1aiyK1 GLY 1 HA3 -0.09 -0.04 0.19 -0.51 4.01 3.56 1aiyK1 ILE 2 H -0.24 0.14 0.09 -0.55 8.25 7.69 1aiyK1 ILE 2 HA -0.24 0.20 0.61 -0.75 4.18 4.00 1aiyK1 ILE 2 HB -0.99 0.05 0.02 -0.04 1.89 0.94 1aiyK1 ILE 2 HG12 -0.12 -0.07 -0.01 -0.04 1.49 1.26 1aiyK1 ILE 2 HG13 -0.17 0.01 0.06 -0.04 1.21 1.07 1aiyK1 ILE 2 HG23 -0.20 0.02 -0.06 -0.04 0.93 0.65 1aiyK1 ILE 2 HD13 -0.10 0.02 0.00 -0.04 0.88 0.76 1aiyK1 VAL 3 H -0.10 0.12 -0.06 -0.55 8.24 7.65 1aiyK1 VAL 3 HA -0.05 0.06 0.57 -0.75 4.13 3.96 1aiyK1 VAL 3 HB -0.04 0.05 0.08 -0.04 2.12 2.16 1aiyK1 VAL 3 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1aiyK1 VAL 3 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.89 1aiyK1 GLU 4 H -0.03 0.20 -0.24 -0.55 8.60 7.98 1aiyK1 GLU 4 HA -0.01 0.10 0.54 -0.75 4.29 4.17 1aiyK1 GLU 4 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 1aiyK1 GLU 4 HB3 0.00 0.04 0.19 -0.04 1.99 2.18 1aiyK1 GLU 4 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1aiyK1 GLU 4 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1aiyK1 GLN 5 H -0.00 0.25 -0.39 -0.55 8.47 7.78 1aiyK1 GLN 5 HA 0.02 0.01 0.33 -0.75 4.36 3.96 1aiyK1 GLN 5 HB2 0.04 0.27 0.14 -0.04 2.15 2.55 1aiyK1 GLN 5 HB3 0.04 0.01 -0.29 -0.04 2.02 1.74 1aiyK1 GLN 5 HG2 0.07 0.00 -0.26 -0.04 2.40 2.17 1aiyK1 GLN 5 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 1aiyK1 GLN 5 HE21 0.20 -0.05 -0.11 -0.04 6.97 6.97 1aiyK1 GLN 5 HE22 0.25 -0.02 -0.06 -0.04 7.69 7.82 1aiyK1 CYS 6 H -0.00 0.23 0.01 -0.55 8.50 8.19 1aiyK1 CYS 6 HA 0.03 0.33 0.84 -0.75 4.58 5.02 1aiyK1 CYS 6 HB2 0.00 0.20 0.21 -0.04 2.97 3.34 1aiyK1 CYS 6 HB3 0.00 -0.02 0.07 -0.04 2.97 2.97 1aiyK1 CYS 7 H -0.01 0.18 0.23 -0.55 8.50 8.35 1aiyK1 CYS 7 HA -0.00 0.03 0.34 -0.75 4.58 4.19 1aiyK1 CYS 7 HB2 -0.01 0.14 0.27 -0.04 2.97 3.33 1aiyK1 CYS 7 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.91 1aiyK1 THR 8 H 0.00 -0.12 -0.77 -0.55 8.28 6.85 1aiyK1 THR 8 HA 0.00 0.11 0.60 -0.75 4.39 4.35 1aiyK1 THR 8 HB 0.01 0.01 0.02 -0.04 4.32 4.32 1aiyK1 THR 8 HG23 0.00 0.01 -0.07 -0.04 1.22 1.11 1aiyK1 SER 9 H 0.01 0.02 -0.04 -0.55 8.46 7.90 1aiyK1 SER 9 HA 0.01 0.00 0.54 -0.75 4.49 4.29 1aiyK1 SER 9 HB2 0.02 -0.01 0.14 -0.04 3.95 4.05 1aiyK1 SER 9 HB3 0.02 0.09 -0.04 -0.04 3.93 3.96 1aiyK1 ILE 10 H 0.01 0.02 0.19 -0.55 8.25 7.93 1aiyK1 ILE 10 HA 0.02 0.05 0.42 -0.75 4.18 3.91 1aiyK1 ILE 10 HB 0.02 -0.07 0.19 -0.04 1.89 1.98 1aiyK1 ILE 10 HG12 0.01 -0.04 0.07 -0.04 1.49 1.49 1aiyK1 ILE 10 HG13 0.01 0.06 0.07 -0.04 1.21 1.31 1aiyK1 ILE 10 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.88 1aiyK1 ILE 10 HD13 0.01 0.02 0.12 -0.04 0.88 0.99 1aiyK1 CYS 11 H 0.03 0.04 0.22 -0.55 8.50 8.24 1aiyK1 CYS 11 HA 0.05 0.13 0.49 -0.75 4.58 4.49 1aiyK1 CYS 11 HB2 0.06 0.00 0.10 -0.04 2.97 3.09 1aiyK1 CYS 11 HB3 0.08 -0.22 0.20 -0.04 2.97 2.99 1aiyK1 SER 12 H 0.06 0.02 0.21 -0.55 8.46 8.20 1aiyK1 SER 12 HA 0.04 0.31 0.82 -0.75 4.49 4.91 1aiyK1 SER 12 HB2 0.05 0.10 -0.02 -0.04 3.95 4.03 1aiyK1 SER 12 HB3 0.07 -0.27 0.12 -0.04 3.93 3.81 1aiyK1 LEU 13 H 0.05 0.23 0.16 -0.55 8.37 8.26 1aiyK1 LEU 13 HA 0.02 0.15 0.44 -0.75 4.35 4.22 1aiyK1 LEU 13 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 1aiyK1 LEU 13 HB3 0.06 0.05 -0.04 -0.04 1.64 1.66 1aiyK1 LEU 13 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1aiyK1 LEU 13 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1aiyK1 LEU 13 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1aiyK1 TYR 14 H 0.15 0.01 -0.19 -0.55 8.29 7.70 1aiyK1 TYR 14 HA -0.03 0.18 0.49 -0.75 4.56 4.44 1aiyK1 TYR 14 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 1aiyK1 TYR 14 HB3 -0.02 0.01 -0.00 -0.04 2.98 2.92 1aiyK1 TYR 14 HD2 -0.03 -0.01 -0.07 -0.04 7.15 7.00 1aiyK1 TYR 14 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1aiyK1 GLN 15 H 0.09 -0.02 -0.14 -0.55 8.47 7.86 1aiyK1 GLN 15 HA -0.10 0.15 0.51 -0.75 4.36 4.17 1aiyK1 GLN 15 HB2 0.06 -0.21 0.19 -0.04 2.15 2.15 1aiyK1 GLN 15 HB3 0.07 0.09 -0.03 -0.04 2.02 2.12 1aiyK1 GLN 15 HG2 0.05 0.07 0.02 -0.04 2.40 2.49 1aiyK1 GLN 15 HG3 0.09 -0.05 -0.02 -0.04 2.39 2.37 1aiyK1 GLN 15 HE21 0.07 -0.11 0.02 -0.04 6.97 6.91 1aiyK1 GLN 15 HE22 0.05 0.12 0.00 -0.04 7.69 7.82 1aiyK1 LEU 16 H 0.02 0.37 -0.01 -0.55 8.37 8.20 1aiyK1 LEU 16 HA 0.13 0.02 0.32 -0.75 4.35 4.06 1aiyK1 LEU 16 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 1aiyK1 LEU 16 HB3 0.05 0.03 -0.00 -0.04 1.64 1.68 1aiyK1 LEU 16 HG 0.07 -0.13 0.10 -0.04 1.64 1.64 1aiyK1 LEU 16 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1aiyK1 LEU 16 HD23 0.11 0.01 0.02 -0.04 0.89 0.98 1aiyK1 GLU 17 H -0.11 0.07 -0.98 -0.55 8.60 7.03 1aiyK1 GLU 17 HA -0.09 0.03 0.28 -0.75 4.29 3.76 1aiyK1 GLU 17 HB2 -0.18 0.24 0.16 -0.04 2.09 2.27 1aiyK1 GLU 17 HB3 -0.26 0.01 -0.02 -0.04 1.99 1.67 1aiyK1 GLU 17 HG2 -0.11 0.02 0.02 -0.04 2.34 2.24 1aiyK1 GLU 17 HG3 -0.08 -0.03 0.02 -0.04 2.34 2.20 1aiyK1 ASN 18 H -0.34 0.32 -0.21 -0.55 8.53 7.76 1aiyK1 ASN 18 HA -0.23 0.00 0.39 -0.75 4.76 4.17 1aiyK1 ASN 18 HB2 -0.98 0.09 0.11 -0.04 2.88 2.06 1aiyK1 ASN 18 HB3 -0.41 -0.07 0.03 -0.04 2.79 2.31 1aiyK1 ASN 18 HD21 -0.32 0.02 0.21 -0.04 7.03 6.90 1aiyK1 ASN 18 HD22 -0.20 -0.06 0.05 -0.04 7.74 7.48 1aiyK1 TYR 19 H -0.48 0.22 -0.49 -0.55 8.29 6.99 1aiyK1 TYR 19 HA -0.02 0.07 0.65 -0.75 4.56 4.51 1aiyK1 TYR 19 HB2 -0.01 0.04 0.20 -0.04 3.06 3.25 1aiyK1 TYR 19 HB3 -0.01 -0.07 0.10 -0.04 2.98 2.96 1aiyK1 TYR 19 HD2 -0.01 0.02 -0.13 -0.04 7.15 7.00 1aiyK1 TYR 19 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.65 1aiyK1 CYS 20 H 0.01 0.44 -0.33 -0.55 8.50 8.07 1aiyK1 CYS 20 HA 0.03 -0.06 0.55 -0.75 4.58 4.35 1aiyK1 CYS 20 HB2 0.00 0.17 -0.28 -0.04 2.97 2.82 1aiyK1 CYS 20 HB3 -0.03 0.08 0.04 -0.04 2.97 3.01 1aiyK1 ASN 21 H 0.01 0.06 0.02 -0.55 8.53 8.08 1aiyK1 ASN 21 HA 0.00 0.09 0.21 -0.75 4.76 4.31 1aiyK1 ASN 21 HB2 0.01 -0.01 0.11 -0.04 2.88 2.94 1aiyK1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1aiyK1 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1aiyK1 ASN 21 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71