============================================================================= 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 20.187 12.398 -8.402 -99.200 -91.000 TYR 19 0.840 20.557 -0.484 -6.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA1 GLY 1 HA2 -0.02 0.04 0.20 -0.51 4.01 3.73 1aiyA1 GLY 1 HA3 -0.10 0.05 0.19 -0.51 4.01 3.64 1aiyA1 ILE 2 H -0.24 0.25 0.11 -0.55 8.25 7.82 1aiyA1 ILE 2 HA -0.12 0.07 0.58 -0.75 4.18 3.95 1aiyA1 ILE 2 HB -0.20 0.05 0.05 -0.04 1.89 1.74 1aiyA1 ILE 2 HG12 -0.80 0.02 -0.01 -0.04 1.49 0.66 1aiyA1 ILE 2 HG13 -0.91 -0.05 0.01 -0.04 1.21 0.22 1aiyA1 ILE 2 HG23 -0.08 -0.00 0.04 -0.04 0.93 0.85 1aiyA1 ILE 2 HD13 -0.42 0.03 0.02 -0.04 0.88 0.46 1aiyA1 VAL 3 H -0.08 0.22 -0.26 -0.55 8.24 7.58 1aiyA1 VAL 3 HA -0.04 0.17 0.59 -0.75 4.13 4.10 1aiyA1 VAL 3 HB -0.04 0.06 0.05 -0.04 2.12 2.16 1aiyA1 VAL 3 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 1aiyA1 VAL 3 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1aiyA1 GLU 4 H -0.03 0.02 -0.84 -0.55 8.60 7.20 1aiyA1 GLU 4 HA -0.01 0.12 0.42 -0.75 4.29 4.07 1aiyA1 GLU 4 HB2 -0.01 0.10 -0.43 -0.04 2.09 1.71 1aiyA1 GLU 4 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.89 1aiyA1 GLU 4 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 1aiyA1 GLU 4 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 1aiyA1 GLN 5 H -0.00 0.49 0.14 -0.55 8.47 8.55 1aiyA1 GLN 5 HA 0.02 0.10 0.44 -0.75 4.36 4.16 1aiyA1 GLN 5 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 1aiyA1 GLN 5 HB3 0.05 0.11 0.13 -0.04 2.02 2.28 1aiyA1 GLN 5 HG2 0.06 0.02 -0.08 -0.04 2.40 2.36 1aiyA1 GLN 5 HG3 0.05 -0.01 0.08 -0.04 2.39 2.46 1aiyA1 GLN 5 HE21 0.11 -0.01 -0.02 -0.04 6.97 7.02 1aiyA1 GLN 5 HE22 0.07 0.01 0.01 -0.04 7.69 7.73 1aiyA1 CYS 6 H 0.00 -0.09 -0.23 -0.55 8.50 7.63 1aiyA1 CYS 6 HA 0.02 0.56 0.89 -0.75 4.58 5.30 1aiyA1 CYS 6 HB2 0.01 0.04 0.08 -0.04 2.97 3.06 1aiyA1 CYS 6 HB3 0.02 -0.03 0.05 -0.04 2.97 2.96 1aiyA1 CYS 7 H -0.01 -0.16 -0.27 -0.55 8.50 7.51 1aiyA1 CYS 7 HA -0.01 0.13 0.50 -0.75 4.58 4.45 1aiyA1 CYS 7 HB2 -0.02 -0.17 -0.29 -0.04 2.97 2.46 1aiyA1 CYS 7 HB3 -0.01 0.08 -0.23 -0.04 2.97 2.78 1aiyA1 THR 8 H 0.00 0.22 -0.39 -0.55 8.28 7.57 1aiyA1 THR 8 HA -0.00 0.16 0.76 -0.75 4.39 4.56 1aiyA1 THR 8 HB 0.00 -0.05 0.12 -0.04 4.32 4.35 1aiyA1 THR 8 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 1aiyA1 SER 9 H 0.00 0.14 -0.68 -0.55 8.46 7.37 1aiyA1 SER 9 HA 0.00 -0.05 0.37 -0.75 4.49 4.07 1aiyA1 SER 9 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 1aiyA1 SER 9 HB3 0.01 0.15 0.08 -0.04 3.93 4.12 1aiyA1 ILE 10 H 0.00 0.05 0.09 -0.55 8.25 7.84 1aiyA1 ILE 10 HA 0.00 0.05 0.42 -0.75 4.18 3.89 1aiyA1 ILE 10 HB -0.00 -0.03 0.11 -0.04 1.89 1.92 1aiyA1 ILE 10 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 1aiyA1 ILE 10 HG13 -0.00 0.04 0.07 -0.04 1.21 1.28 1aiyA1 ILE 10 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.86 1aiyA1 ILE 10 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 1aiyA1 CYS 11 H -0.00 0.06 0.20 -0.55 8.50 8.22 1aiyA1 CYS 11 HA 0.00 0.24 0.90 -0.75 4.58 4.97 1aiyA1 CYS 11 HB2 0.03 -0.02 0.05 -0.04 2.97 2.99 1aiyA1 CYS 11 HB3 0.03 -0.17 0.18 -0.04 2.97 2.96 1aiyA1 SER 12 H -0.02 0.11 0.19 -0.55 8.46 8.19 1aiyA1 SER 12 HA -0.13 0.29 0.92 -0.75 4.49 4.81 1aiyA1 SER 12 HB2 -0.14 -0.21 0.08 -0.04 3.95 3.64 1aiyA1 SER 12 HB3 -0.28 0.05 0.16 -0.04 3.93 3.82 1aiyA1 LEU 13 H -0.38 0.23 0.18 -0.55 8.37 7.86 1aiyA1 LEU 13 HA -0.10 0.13 0.41 -0.75 4.35 4.03 1aiyA1 LEU 13 HB2 -0.19 0.05 0.15 -0.04 1.64 1.60 1aiyA1 LEU 13 HB3 -0.37 0.00 0.07 -0.04 1.64 1.31 1aiyA1 LEU 13 HG -0.04 -0.01 0.09 -0.04 1.64 1.64 1aiyA1 LEU 13 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 1aiyA1 LEU 13 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1aiyA1 TYR 14 H -0.76 0.05 -0.18 -0.55 8.29 6.85 1aiyA1 TYR 14 HA -0.03 0.13 0.40 -0.75 4.56 4.31 1aiyA1 TYR 14 HB2 -0.03 -0.03 0.04 -0.04 3.06 3.01 1aiyA1 TYR 14 HB3 -0.03 0.09 0.03 -0.04 2.98 3.03 1aiyA1 TYR 14 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 1aiyA1 TYR 14 HE2 -0.01 0.05 0.01 -0.04 6.85 6.86 1aiyA1 GLN 15 H 0.02 0.03 -0.21 -0.55 8.47 7.76 1aiyA1 GLN 15 HA -0.07 0.11 0.43 -0.75 4.36 4.07 1aiyA1 GLN 15 HB2 0.00 -0.11 0.18 -0.04 2.15 2.19 1aiyA1 GLN 15 HB3 0.00 0.07 -0.02 -0.04 2.02 2.03 1aiyA1 GLN 15 HG2 -0.01 0.07 0.05 -0.04 2.40 2.46 1aiyA1 GLN 15 HG3 0.03 -0.06 0.03 -0.04 2.39 2.35 1aiyA1 GLN 15 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1aiyA1 GLN 15 HE22 0.03 0.06 0.03 -0.04 7.69 7.77 1aiyA1 LEU 16 H -0.02 0.38 -0.23 -0.55 8.37 7.95 1aiyA1 LEU 16 HA 0.18 0.06 0.42 -0.75 4.35 4.25 1aiyA1 LEU 16 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1aiyA1 LEU 16 HB3 0.07 -0.01 0.00 -0.04 1.64 1.66 1aiyA1 LEU 16 HG 0.07 -0.04 -0.03 -0.04 1.64 1.59 1aiyA1 LEU 16 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1aiyA1 LEU 16 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1aiyA1 GLU 17 H -0.02 0.34 -0.45 -0.55 8.60 7.93 1aiyA1 GLU 17 HA 0.01 0.02 0.47 -0.75 4.29 4.04 1aiyA1 GLU 17 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 1aiyA1 GLU 17 HB3 0.02 0.09 0.07 -0.04 1.99 2.13 1aiyA1 GLU 17 HG2 0.01 -0.00 0.08 -0.04 2.34 2.38 1aiyA1 GLU 17 HG3 0.02 -0.04 0.07 -0.04 2.34 2.36 1aiyA1 ASN 18 H -0.19 0.31 -0.42 -0.55 8.53 7.69 1aiyA1 ASN 18 HA -0.10 0.06 0.45 -0.75 4.76 4.41 1aiyA1 ASN 18 HB2 -0.55 0.16 0.11 -0.04 2.88 2.56 1aiyA1 ASN 18 HB3 -0.24 -0.03 0.10 -0.04 2.79 2.58 1aiyA1 ASN 18 HD21 -0.16 -0.02 0.07 -0.04 7.03 6.88 1aiyA1 ASN 18 HD22 -0.06 -0.08 -0.03 -0.04 7.74 7.52 1aiyA1 TYR 19 H -0.18 0.26 -0.59 -0.55 8.29 7.23 1aiyA1 TYR 19 HA 0.01 0.13 0.64 -0.75 4.56 4.59 1aiyA1 TYR 19 HB2 0.01 0.12 0.06 -0.04 3.06 3.20 1aiyA1 TYR 19 HB3 0.00 -0.07 0.11 -0.04 2.98 2.99 1aiyA1 TYR 19 HD2 0.00 0.04 -0.00 -0.04 7.15 7.15 1aiyA1 TYR 19 HE2 0.00 -0.04 -0.10 -0.04 6.85 6.68 1aiyA1 CYS 20 H 0.03 0.30 -0.48 -0.55 8.50 7.80 1aiyA1 CYS 20 HA 0.06 -0.03 0.41 -0.75 4.58 4.27 1aiyA1 CYS 20 HB2 0.02 0.34 0.17 -0.04 2.97 3.46 1aiyA1 CYS 20 HB3 0.02 -0.11 -0.01 -0.04 2.97 2.83 1aiyA1 ASN 21 H 0.03 0.05 0.08 -0.55 8.53 8.14 1aiyA1 ASN 21 HA 0.03 0.15 0.23 -0.75 4.76 4.41 1aiyA1 ASN 21 HB2 0.02 -0.03 0.13 -0.04 2.88 2.95 1aiyA1 ASN 21 HB3 0.02 0.00 0.07 -0.04 2.79 2.84 1aiyA1 ASN 21 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1aiyA1 ASN 21 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72