============================================================================= 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 19.335 15.947 -6.148 -99.200 -91.000 TYR 19 0.840 6.318 19.081 -7.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyC1 GLY 1 HA2 -0.02 0.06 0.17 -0.51 4.01 3.70 2aiyC1 GLY 1 HA3 -0.04 -0.02 0.18 -0.51 4.01 3.62 2aiyC1 ILE 2 H -0.11 0.19 0.09 -0.55 8.25 7.87 2aiyC1 ILE 2 HA -0.13 0.08 0.35 -0.75 4.18 3.72 2aiyC1 ILE 2 HB -0.55 0.07 0.11 -0.04 1.89 1.48 2aiyC1 ILE 2 HG12 -0.21 -0.01 -0.31 -0.04 1.49 0.92 2aiyC1 ILE 2 HG13 -0.46 0.00 0.00 -0.04 1.21 0.72 2aiyC1 ILE 2 HG23 -0.19 -0.05 0.06 -0.04 0.93 0.70 2aiyC1 ILE 2 HD13 -0.51 0.02 -0.03 -0.04 0.88 0.32 2aiyC1 VAL 3 H -0.08 0.10 -0.24 -0.55 8.24 7.47 2aiyC1 VAL 3 HA -0.05 0.08 0.32 -0.75 4.13 3.73 2aiyC1 VAL 3 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 2aiyC1 VAL 3 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.85 2aiyC1 VAL 3 HG23 -0.05 -0.00 0.03 -0.04 0.95 0.88 2aiyC1 GLU 4 H -0.03 0.18 -0.19 -0.55 8.60 8.02 2aiyC1 GLU 4 HA -0.01 0.05 0.38 -0.75 4.29 3.96 2aiyC1 GLU 4 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 2aiyC1 GLU 4 HB3 -0.01 0.19 0.09 -0.04 1.99 2.22 2aiyC1 GLU 4 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.18 2aiyC1 GLU 4 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 2aiyC1 GLN 5 H -0.02 0.55 -0.19 -0.55 8.47 8.27 2aiyC1 GLN 5 HA 0.01 0.04 0.37 -0.75 4.36 4.03 2aiyC1 GLN 5 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 2aiyC1 GLN 5 HB3 -0.00 0.09 0.13 -0.04 2.02 2.19 2aiyC1 GLN 5 HG2 0.06 -0.03 -0.29 -0.04 2.40 2.10 2aiyC1 GLN 5 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.37 2aiyC1 GLN 5 HE21 0.16 0.00 -0.05 -0.04 6.97 7.04 2aiyC1 GLN 5 HE22 0.07 0.02 -0.06 -0.04 7.69 7.68 2aiyC1 CYS 6 H -0.01 0.66 -0.21 -0.55 8.50 8.39 2aiyC1 CYS 6 HA 0.02 0.01 0.65 -0.75 4.58 4.52 2aiyC1 CYS 6 HB2 -0.02 0.14 0.10 -0.04 2.97 3.15 2aiyC1 CYS 6 HB3 0.01 -0.10 0.21 -0.04 2.97 3.05 2aiyC1 CYS 7 H -0.00 0.31 -0.51 -0.55 8.50 7.75 2aiyC1 CYS 7 HA -0.00 0.16 0.96 -0.75 4.58 4.95 2aiyC1 CYS 7 HB2 -0.01 0.13 0.01 -0.04 2.97 3.05 2aiyC1 CYS 7 HB3 -0.01 0.00 0.06 -0.04 2.97 2.98 2aiyC1 THR 8 H 0.00 0.38 0.05 -0.55 8.28 8.16 2aiyC1 THR 8 HA 0.00 0.09 0.55 -0.75 4.39 4.28 2aiyC1 THR 8 HB 0.00 0.04 0.11 -0.04 4.32 4.43 2aiyC1 THR 8 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2aiyC1 SER 9 H 0.01 -0.08 -0.27 -0.55 8.46 7.57 2aiyC1 SER 9 HA 0.01 0.13 0.42 -0.75 4.49 4.29 2aiyC1 SER 9 HB2 0.01 0.09 -0.22 -0.04 3.95 3.79 2aiyC1 SER 9 HB3 0.02 -0.01 -0.11 -0.04 3.93 3.78 2aiyC1 ILE 10 H 0.01 -0.14 -0.34 -0.55 8.25 7.23 2aiyC1 ILE 10 HA 0.01 0.31 0.45 -0.75 4.18 4.20 2aiyC1 ILE 10 HB 0.01 0.18 -0.04 -0.04 1.89 1.99 2aiyC1 ILE 10 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 2aiyC1 ILE 10 HG13 0.00 0.09 0.08 -0.04 1.21 1.34 2aiyC1 ILE 10 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2aiyC1 ILE 10 HD13 0.00 0.00 -0.21 -0.04 0.88 0.63 2aiyC1 CYS 11 H 0.02 0.15 0.21 -0.55 8.50 8.34 2aiyC1 CYS 11 HA 0.04 0.06 0.47 -0.75 4.58 4.40 2aiyC1 CYS 11 HB2 0.05 0.00 0.11 -0.04 2.97 3.09 2aiyC1 CYS 11 HB3 0.08 -0.02 -0.05 -0.04 2.97 2.93 2aiyC1 SER 12 H 0.05 0.10 0.20 -0.55 8.46 8.26 2aiyC1 SER 12 HA 0.00 0.24 0.58 -0.75 4.49 4.56 2aiyC1 SER 12 HB2 0.06 0.19 0.13 -0.04 3.95 4.29 2aiyC1 SER 12 HB3 0.10 -0.05 0.12 -0.04 3.93 4.05 2aiyC1 LEU 13 H -0.12 0.25 0.19 -0.55 8.37 8.14 2aiyC1 LEU 13 HA -0.08 0.12 0.42 -0.75 4.35 4.06 2aiyC1 LEU 13 HB2 -0.39 -0.01 0.16 -0.04 1.64 1.36 2aiyC1 LEU 13 HB3 -0.27 0.05 0.01 -0.04 1.64 1.39 2aiyC1 LEU 13 HG -0.09 0.03 0.06 -0.04 1.64 1.60 2aiyC1 LEU 13 HD13 -0.08 -0.01 0.08 -0.04 0.93 0.88 2aiyC1 LEU 13 HD23 -0.12 0.02 0.02 -0.04 0.89 0.77 2aiyC1 TYR 14 H -0.17 0.08 -0.23 -0.55 8.29 7.42 2aiyC1 TYR 14 HA -0.01 0.14 0.42 -0.75 4.56 4.36 2aiyC1 TYR 14 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.01 2aiyC1 TYR 14 HB3 -0.01 0.08 0.06 -0.04 2.98 3.07 2aiyC1 TYR 14 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 2aiyC1 TYR 14 HE2 -0.00 0.03 0.00 -0.04 6.85 6.84 2aiyC1 GLN 15 H 0.06 0.24 -0.57 -0.55 8.47 7.65 2aiyC1 GLN 15 HA 0.01 0.20 0.73 -0.75 4.36 4.55 2aiyC1 GLN 15 HB2 0.07 0.06 0.11 -0.04 2.15 2.34 2aiyC1 GLN 15 HB3 0.10 0.04 -0.00 -0.04 2.02 2.11 2aiyC1 GLN 15 HG2 0.05 0.08 -0.04 -0.04 2.40 2.46 2aiyC1 GLN 15 HG3 0.08 -0.11 -0.07 -0.04 2.39 2.25 2aiyC1 GLN 15 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 2aiyC1 GLN 15 HE22 0.05 0.08 -0.03 -0.04 7.69 7.74 2aiyC1 LEU 16 H 0.04 0.46 0.01 -0.55 8.37 8.33 2aiyC1 LEU 16 HA 0.25 0.07 0.40 -0.75 4.35 4.32 2aiyC1 LEU 16 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 2aiyC1 LEU 16 HB3 0.07 -0.00 0.00 -0.04 1.64 1.67 2aiyC1 LEU 16 HG 0.05 0.13 -0.15 -0.04 1.64 1.63 2aiyC1 LEU 16 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 2aiyC1 LEU 16 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2aiyC1 GLU 17 H -0.01 0.36 -0.32 -0.55 8.60 8.08 2aiyC1 GLU 17 HA -0.01 0.02 0.35 -0.75 4.29 3.89 2aiyC1 GLU 17 HB2 -0.01 0.26 0.15 -0.04 2.09 2.46 2aiyC1 GLU 17 HB3 0.00 0.07 -0.08 -0.04 1.99 1.94 2aiyC1 GLU 17 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2aiyC1 GLU 17 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 2aiyC1 ASN 18 H -0.15 0.22 -0.68 -0.55 8.53 7.37 2aiyC1 ASN 18 HA -0.17 0.04 0.35 -0.75 4.76 4.23 2aiyC1 ASN 18 HB2 -0.80 0.25 0.08 -0.04 2.88 2.36 2aiyC1 ASN 18 HB3 -0.54 -0.05 0.04 -0.04 2.79 2.19 2aiyC1 ASN 18 HD21 -0.19 -0.03 0.04 -0.04 7.03 6.81 2aiyC1 ASN 18 HD22 -0.09 -0.03 0.04 -0.04 7.74 7.62 2aiyC1 TYR 19 H -0.14 0.39 -0.48 -0.55 8.29 7.52 2aiyC1 TYR 19 HA 0.01 0.17 0.81 -0.75 4.56 4.80 2aiyC1 TYR 19 HB2 0.00 0.06 0.05 -0.04 3.06 3.13 2aiyC1 TYR 19 HB3 0.00 -0.07 0.14 -0.04 2.98 3.01 2aiyC1 TYR 19 HD2 0.00 0.02 -0.00 -0.04 7.15 7.13 2aiyC1 TYR 19 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.71 2aiyC1 CYS 20 H 0.01 0.35 -0.32 -0.55 8.50 7.99 2aiyC1 CYS 20 HA 0.05 0.00 0.55 -0.75 4.58 4.42 2aiyC1 CYS 20 HB2 0.02 -0.03 0.11 -0.04 2.97 3.03 2aiyC1 CYS 20 HB3 0.01 0.11 0.07 -0.04 2.97 3.11 2aiyC1 ASN 21 H 0.02 0.06 0.07 -0.55 8.53 8.14 2aiyC1 ASN 21 HA 0.02 0.28 0.69 -0.75 4.76 4.99 2aiyC1 ASN 21 HB2 0.02 0.07 -0.05 -0.04 2.88 2.88 2aiyC1 ASN 21 HB3 0.02 -0.02 0.09 -0.04 2.79 2.83 2aiyC1 ASN 21 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2aiyC1 ASN 21 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70