============================================================================= 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 19.655 15.175 -5.948 -99.200 -91.000 TYR 19 0.840 7.195 18.505 -7.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5aiyC1 GLY 1 HA2 0.05 0.05 0.18 -0.51 4.01 3.78 5aiyC1 GLY 1 HA3 0.03 0.02 0.14 -0.51 4.01 3.69 5aiyC1 ILE 2 H -0.09 0.01 0.14 -0.55 8.25 7.76 5aiyC1 ILE 2 HA -0.19 0.25 0.89 -0.75 4.18 4.38 5aiyC1 ILE 2 HB -0.96 0.10 -0.10 -0.04 1.89 0.89 5aiyC1 ILE 2 HG12 -0.43 -0.06 -0.22 -0.04 1.49 0.74 5aiyC1 ILE 2 HG13 -1.20 0.03 0.03 -0.04 1.21 0.03 5aiyC1 ILE 2 HG23 -0.24 0.01 0.05 -0.04 0.93 0.70 5aiyC1 ILE 2 HD13 -0.79 0.02 -0.02 -0.04 0.88 0.05 5aiyC1 VAL 3 H -0.11 0.09 0.19 -0.55 8.24 7.86 5aiyC1 VAL 3 HA -0.08 0.13 0.51 -0.75 4.13 3.93 5aiyC1 VAL 3 HB -0.04 -0.03 0.17 -0.04 2.12 2.18 5aiyC1 VAL 3 HG13 -0.04 0.03 0.01 -0.04 0.97 0.93 5aiyC1 VAL 3 HG23 -0.07 0.03 0.10 -0.04 0.95 0.96 5aiyC1 GLU 4 H -0.03 0.16 0.01 -0.55 8.60 8.20 5aiyC1 GLU 4 HA -0.01 0.09 0.29 -0.75 4.29 3.90 5aiyC1 GLU 4 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 5aiyC1 GLU 4 HB3 -0.00 0.09 -0.13 -0.04 1.99 1.90 5aiyC1 GLU 4 HG2 -0.00 0.02 0.07 -0.04 2.34 2.38 5aiyC1 GLU 4 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 5aiyC1 GLN 5 H -0.02 -0.06 -1.15 -0.55 8.47 6.70 5aiyC1 GLN 5 HA 0.02 0.14 0.50 -0.75 4.36 4.27 5aiyC1 GLN 5 HB2 0.04 0.04 -0.19 -0.04 2.15 2.00 5aiyC1 GLN 5 HB3 0.02 0.06 -0.09 -0.04 2.02 1.97 5aiyC1 GLN 5 HG2 0.06 -0.05 -0.23 -0.04 2.40 2.15 5aiyC1 GLN 5 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.38 5aiyC1 GLN 5 HE21 0.21 -0.03 0.05 -0.04 6.97 7.16 5aiyC1 GLN 5 HE22 0.11 0.01 0.00 -0.04 7.69 7.77 5aiyC1 CYS 6 H -0.03 0.48 -0.01 -0.55 8.50 8.40 5aiyC1 CYS 6 HA 0.01 0.15 0.71 -0.75 4.58 4.69 5aiyC1 CYS 6 HB2 -0.04 0.09 0.11 -0.04 2.97 3.09 5aiyC1 CYS 6 HB3 -0.00 -0.13 0.12 -0.04 2.97 2.91 5aiyC1 CYS 7 H -0.02 0.81 0.15 -0.55 8.50 8.89 5aiyC1 CYS 7 HA -0.01 0.07 0.48 -0.75 4.58 4.36 5aiyC1 CYS 7 HB2 -0.03 -0.08 0.09 -0.04 2.97 2.92 5aiyC1 CYS 7 HB3 -0.02 0.02 -0.07 -0.04 2.97 2.86 5aiyC1 THR 8 H -0.00 0.05 -0.85 -0.55 8.28 6.93 5aiyC1 THR 8 HA -0.00 0.11 0.60 -0.75 4.39 4.34 5aiyC1 THR 8 HB 0.00 -0.02 -0.06 -0.04 4.32 4.21 5aiyC1 THR 8 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 5aiyC1 SER 9 H 0.01 0.10 -0.17 -0.55 8.46 7.85 5aiyC1 SER 9 HA 0.00 0.11 0.51 -0.75 4.49 4.37 5aiyC1 SER 9 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 5aiyC1 SER 9 HB3 0.01 -0.04 0.18 -0.04 3.93 4.04 5aiyC1 ILE 10 H 0.00 0.30 0.01 -0.55 8.25 8.01 5aiyC1 ILE 10 HA 0.01 -0.00 0.50 -0.75 4.18 3.93 5aiyC1 ILE 10 HB 0.01 0.21 -0.12 -0.04 1.89 1.94 5aiyC1 ILE 10 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 5aiyC1 ILE 10 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 5aiyC1 ILE 10 HG23 0.01 -0.03 0.01 -0.04 0.93 0.87 5aiyC1 ILE 10 HD13 0.00 0.02 -0.25 -0.04 0.88 0.61 5aiyC1 CYS 11 H 0.02 0.05 0.17 -0.55 8.50 8.19 5aiyC1 CYS 11 HA 0.04 0.20 0.69 -0.75 4.58 4.75 5aiyC1 CYS 11 HB2 0.07 -0.01 0.03 -0.04 2.97 3.01 5aiyC1 CYS 11 HB3 0.09 -0.11 0.08 -0.04 2.97 2.99 5aiyC1 SER 12 H 0.06 0.08 0.16 -0.55 8.46 8.21 5aiyC1 SER 12 HA 0.03 0.23 0.60 -0.75 4.49 4.60 5aiyC1 SER 12 HB2 0.11 -0.16 0.12 -0.04 3.95 3.98 5aiyC1 SER 12 HB3 0.11 -0.03 0.17 -0.04 3.93 4.15 5aiyC1 LEU 13 H -0.05 0.20 0.18 -0.55 8.37 8.16 5aiyC1 LEU 13 HA -0.08 0.14 0.38 -0.75 4.35 4.03 5aiyC1 LEU 13 HB2 -0.17 0.06 0.16 -0.04 1.64 1.64 5aiyC1 LEU 13 HB3 -0.54 -0.03 0.10 -0.04 1.64 1.13 5aiyC1 LEU 13 HG -0.15 0.01 0.08 -0.04 1.64 1.54 5aiyC1 LEU 13 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 5aiyC1 LEU 13 HD23 -0.41 0.00 -0.17 -0.04 0.89 0.27 5aiyC1 TYR 14 H -0.10 0.08 -0.13 -0.55 8.29 7.59 5aiyC1 TYR 14 HA -0.01 0.13 0.45 -0.75 4.56 4.38 5aiyC1 TYR 14 HB2 -0.01 -0.03 0.06 -0.04 3.06 3.04 5aiyC1 TYR 14 HB3 -0.02 0.07 0.01 -0.04 2.98 3.01 5aiyC1 TYR 14 HD2 -0.00 -0.00 0.04 -0.04 7.15 7.14 5aiyC1 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 5aiyC1 GLN 15 H 0.12 0.02 -0.30 -0.55 8.47 7.77 5aiyC1 GLN 15 HA 0.01 0.08 0.37 -0.75 4.36 4.07 5aiyC1 GLN 15 HB2 0.09 0.03 0.13 -0.04 2.15 2.37 5aiyC1 GLN 15 HB3 0.13 0.07 0.01 -0.04 2.02 2.20 5aiyC1 GLN 15 HG2 0.05 0.07 0.06 -0.04 2.40 2.53 5aiyC1 GLN 15 HG3 0.08 -0.08 0.08 -0.04 2.39 2.43 5aiyC1 GLN 15 HE21 0.07 0.08 0.02 -0.04 6.97 7.10 5aiyC1 GLN 15 HE22 0.10 0.04 0.02 -0.04 7.69 7.80 5aiyC1 LEU 16 H 0.06 0.34 -0.49 -0.55 8.37 7.74 5aiyC1 LEU 16 HA 0.35 0.05 0.43 -0.75 4.35 4.42 5aiyC1 LEU 16 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 5aiyC1 LEU 16 HB3 0.08 -0.02 0.00 -0.04 1.64 1.66 5aiyC1 LEU 16 HG 0.07 0.17 -0.07 -0.04 1.64 1.76 5aiyC1 LEU 16 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 5aiyC1 LEU 16 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 5aiyC1 GLU 17 H 0.02 0.29 -0.30 -0.55 8.60 8.06 5aiyC1 GLU 17 HA 0.01 0.01 0.40 -0.75 4.29 3.96 5aiyC1 GLU 17 HB2 0.04 0.18 0.24 -0.04 2.09 2.51 5aiyC1 GLU 17 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 5aiyC1 GLU 17 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 5aiyC1 GLU 17 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 5aiyC1 ASN 18 H -0.14 0.30 -0.40 -0.55 8.53 7.75 5aiyC1 ASN 18 HA -0.16 0.02 0.38 -0.75 4.76 4.25 5aiyC1 ASN 18 HB2 -0.90 0.13 0.06 -0.04 2.88 2.13 5aiyC1 ASN 18 HB3 -0.39 -0.04 0.07 -0.04 2.79 2.39 5aiyC1 ASN 18 HD21 -0.22 0.04 0.10 -0.04 7.03 6.91 5aiyC1 ASN 18 HD22 -0.07 -0.11 -0.01 -0.04 7.74 7.51 5aiyC1 TYR 19 H -0.19 0.30 -0.54 -0.55 8.29 7.32 5aiyC1 TYR 19 HA 0.01 0.12 0.67 -0.75 4.56 4.61 5aiyC1 TYR 19 HB2 0.00 0.07 0.06 -0.04 3.06 3.15 5aiyC1 TYR 19 HB3 0.00 -0.08 0.14 -0.04 2.98 3.00 5aiyC1 TYR 19 HD2 0.01 0.01 0.02 -0.04 7.15 7.14 5aiyC1 TYR 19 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 5aiyC1 CYS 20 H 0.01 0.52 -0.45 -0.55 8.50 8.04 5aiyC1 CYS 20 HA 0.05 0.03 0.58 -0.75 4.58 4.50 5aiyC1 CYS 20 HB2 0.03 -0.01 0.16 -0.04 2.97 3.11 5aiyC1 CYS 20 HB3 0.01 0.01 0.04 -0.04 2.97 2.99 5aiyC1 ASN 21 H 0.03 0.11 0.07 -0.55 8.53 8.19 5aiyC1 ASN 21 HA 0.02 0.23 0.49 -0.75 4.76 4.74 5aiyC1 ASN 21 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 5aiyC1 ASN 21 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 5aiyC1 ASN 21 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 5aiyC1 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72