============================================================================= 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 -19.206 16.787 6.569 -99.200 -91.000 TYR 19 0.840 -6.274 19.621 7.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA1 GLY 1 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.63 2aiyA1 GLY 1 HA3 -0.01 -0.11 0.17 -0.51 4.01 3.55 2aiyA1 ILE 2 H -0.09 -0.16 0.16 -0.55 8.25 7.61 2aiyA1 ILE 2 HA -0.26 0.24 0.67 -0.75 4.18 4.07 2aiyA1 ILE 2 HB -0.91 0.20 -0.11 -0.04 1.89 1.03 2aiyA1 ILE 2 HG12 -0.28 -0.06 -0.30 -0.04 1.49 0.80 2aiyA1 ILE 2 HG13 -0.78 0.03 0.03 -0.04 1.21 0.45 2aiyA1 ILE 2 HG23 -0.20 -0.05 0.00 -0.04 0.93 0.64 2aiyA1 ILE 2 HD13 -0.38 0.02 -0.04 -0.04 0.88 0.44 2aiyA1 VAL 3 H -0.10 0.07 0.21 -0.55 8.24 7.87 2aiyA1 VAL 3 HA -0.06 0.20 0.62 -0.75 4.13 4.13 2aiyA1 VAL 3 HB -0.04 0.01 0.07 -0.04 2.12 2.12 2aiyA1 VAL 3 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 2aiyA1 VAL 3 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 2aiyA1 GLU 4 H -0.04 0.01 0.04 -0.55 8.60 8.07 2aiyA1 GLU 4 HA -0.01 0.15 0.37 -0.75 4.29 4.04 2aiyA1 GLU 4 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 2aiyA1 GLU 4 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 2aiyA1 GLU 4 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2aiyA1 GLU 4 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 2aiyA1 GLN 5 H -0.01 0.03 -0.38 -0.55 8.47 7.57 2aiyA1 GLN 5 HA 0.01 0.14 0.37 -0.75 4.36 4.13 2aiyA1 GLN 5 HB2 0.03 0.03 -0.02 -0.04 2.15 2.15 2aiyA1 GLN 5 HB3 0.03 0.01 -0.06 -0.04 2.02 1.96 2aiyA1 GLN 5 HG2 0.01 -0.11 -0.23 -0.04 2.40 2.03 2aiyA1 GLN 5 HG3 0.03 0.05 -0.38 -0.04 2.39 2.05 2aiyA1 GLN 5 HE21 0.11 0.00 -0.04 -0.04 6.97 7.00 2aiyA1 GLN 5 HE22 0.06 -0.03 -0.08 -0.04 7.69 7.60 2aiyA1 CYS 6 H -0.01 0.12 -0.54 -0.55 8.50 7.52 2aiyA1 CYS 6 HA 0.01 0.13 0.68 -0.75 4.58 4.64 2aiyA1 CYS 6 HB2 -0.03 0.10 0.15 -0.04 2.97 3.15 2aiyA1 CYS 6 HB3 -0.01 -0.05 0.04 -0.04 2.97 2.91 2aiyA1 CYS 7 H -0.01 0.67 0.05 -0.55 8.50 8.66 2aiyA1 CYS 7 HA -0.01 0.08 0.47 -0.75 4.58 4.37 2aiyA1 CYS 7 HB2 -0.02 -0.06 0.12 -0.04 2.97 2.97 2aiyA1 CYS 7 HB3 -0.01 0.04 0.07 -0.04 2.97 3.02 2aiyA1 THR 8 H -0.00 0.01 -0.85 -0.55 8.28 6.89 2aiyA1 THR 8 HA -0.00 0.16 0.72 -0.75 4.39 4.51 2aiyA1 THR 8 HB 0.00 0.04 0.02 -0.04 4.32 4.33 2aiyA1 THR 8 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2aiyA1 SER 9 H 0.00 0.15 -0.07 -0.55 8.46 8.00 2aiyA1 SER 9 HA 0.00 0.18 0.71 -0.75 4.49 4.63 2aiyA1 SER 9 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 2aiyA1 SER 9 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 2aiyA1 ILE 10 H 0.00 0.22 -0.05 -0.55 8.25 7.87 2aiyA1 ILE 10 HA 0.00 0.06 0.48 -0.75 4.18 3.96 2aiyA1 ILE 10 HB 0.00 0.26 -0.00 -0.04 1.89 2.11 2aiyA1 ILE 10 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.38 2aiyA1 ILE 10 HG13 -0.00 0.00 0.03 -0.04 1.21 1.20 2aiyA1 ILE 10 HG23 -0.00 -0.05 -0.01 -0.04 0.93 0.82 2aiyA1 ILE 10 HD13 -0.00 -0.05 -0.26 -0.04 0.88 0.52 2aiyA1 CYS 11 H 0.01 0.08 0.17 -0.55 8.50 8.21 2aiyA1 CYS 11 HA 0.03 0.21 0.80 -0.75 4.58 4.87 2aiyA1 CYS 11 HB2 0.04 -0.01 0.02 -0.04 2.97 2.98 2aiyA1 CYS 11 HB3 0.06 -0.07 0.06 -0.04 2.97 2.99 2aiyA1 SER 12 H 0.04 0.12 0.16 -0.55 8.46 8.23 2aiyA1 SER 12 HA -0.01 0.21 0.59 -0.75 4.49 4.53 2aiyA1 SER 12 HB2 0.04 0.14 0.12 -0.04 3.95 4.21 2aiyA1 SER 12 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 2aiyA1 LEU 13 H -0.12 0.22 0.19 -0.55 8.37 8.12 2aiyA1 LEU 13 HA -0.09 0.13 0.40 -0.75 4.35 4.04 2aiyA1 LEU 13 HB2 -0.20 0.07 0.17 -0.04 1.64 1.64 2aiyA1 LEU 13 HB3 -0.56 -0.04 0.13 -0.04 1.64 1.13 2aiyA1 LEU 13 HG -0.20 -0.01 -0.12 -0.04 1.64 1.27 2aiyA1 LEU 13 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 2aiyA1 LEU 13 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.60 2aiyA1 TYR 14 H -0.25 0.10 -0.11 -0.55 8.29 7.48 2aiyA1 TYR 14 HA -0.01 0.12 0.41 -0.75 4.56 4.32 2aiyA1 TYR 14 HB2 -0.01 -0.01 0.01 -0.04 3.06 3.01 2aiyA1 TYR 14 HB3 -0.02 0.08 0.04 -0.04 2.98 3.05 2aiyA1 TYR 14 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 2aiyA1 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.84 2aiyA1 GLN 15 H 0.07 0.11 -0.53 -0.55 8.47 7.57 2aiyA1 GLN 15 HA 0.02 0.13 0.48 -0.75 4.36 4.24 2aiyA1 GLN 15 HB2 0.08 0.13 0.10 -0.04 2.15 2.41 2aiyA1 GLN 15 HB3 0.10 0.06 0.03 -0.04 2.02 2.17 2aiyA1 GLN 15 HG2 0.06 0.07 0.00 -0.04 2.40 2.50 2aiyA1 GLN 15 HG3 0.08 -0.14 0.04 -0.04 2.39 2.33 2aiyA1 GLN 15 HE21 0.04 0.11 0.05 -0.04 6.97 7.13 2aiyA1 GLN 15 HE22 0.05 0.00 0.04 -0.04 7.69 7.75 2aiyA1 LEU 16 H 0.05 0.36 -0.14 -0.55 8.37 8.10 2aiyA1 LEU 16 HA 0.28 0.08 0.42 -0.75 4.35 4.38 2aiyA1 LEU 16 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 2aiyA1 LEU 16 HB3 0.08 -0.01 0.02 -0.04 1.64 1.68 2aiyA1 LEU 16 HG 0.05 0.13 -0.05 -0.04 1.64 1.73 2aiyA1 LEU 16 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2aiyA1 LEU 16 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2aiyA1 GLU 17 H 0.03 0.33 -0.27 -0.55 8.60 8.13 2aiyA1 GLU 17 HA 0.02 0.01 0.37 -0.75 4.29 3.94 2aiyA1 GLU 17 HB2 0.05 0.16 0.10 -0.04 2.09 2.35 2aiyA1 GLU 17 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 2aiyA1 GLU 17 HG2 0.00 0.10 0.06 -0.04 2.34 2.46 2aiyA1 GLU 17 HG3 0.06 -0.07 -0.02 -0.04 2.34 2.28 2aiyA1 ASN 18 H -0.12 0.27 -0.65 -0.55 8.53 7.48 2aiyA1 ASN 18 HA -0.14 0.06 0.46 -0.75 4.76 4.39 2aiyA1 ASN 18 HB2 -0.66 0.18 0.08 -0.04 2.88 2.45 2aiyA1 ASN 18 HB3 -0.38 -0.04 0.11 -0.04 2.79 2.44 2aiyA1 ASN 18 HD21 -0.16 0.11 0.19 -0.04 7.03 7.14 2aiyA1 ASN 18 HD22 -0.05 -0.09 0.03 -0.04 7.74 7.59 2aiyA1 TYR 19 H -0.08 0.43 -0.39 -0.55 8.29 7.69 2aiyA1 TYR 19 HA 0.01 0.17 0.83 -0.75 4.56 4.81 2aiyA1 TYR 19 HB2 0.01 0.08 0.08 -0.04 3.06 3.19 2aiyA1 TYR 19 HB3 0.00 -0.08 0.11 -0.04 2.98 2.98 2aiyA1 TYR 19 HD2 0.01 -0.01 0.03 -0.04 7.15 7.13 2aiyA1 TYR 19 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 2aiyA1 CYS 20 H 0.03 0.17 -0.30 -0.55 8.50 7.85 2aiyA1 CYS 20 HA 0.05 0.02 0.48 -0.75 4.58 4.38 2aiyA1 CYS 20 HB2 0.03 -0.04 0.10 -0.04 2.97 3.02 2aiyA1 CYS 20 HB3 0.02 0.12 0.08 -0.04 2.97 3.15 2aiyA1 ASN 21 H 0.03 0.15 0.07 -0.55 8.53 8.23 2aiyA1 ASN 21 HA 0.02 0.29 0.71 -0.75 4.76 5.02 2aiyA1 ASN 21 HB2 0.03 0.10 -0.11 -0.04 2.88 2.86 2aiyA1 ASN 21 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 2aiyA1 ASN 21 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2aiyA1 ASN 21 HD22 0.01 -0.03 0.00 -0.04 7.74 7.69