============================================================================= 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 26.354 8.883 -7.000 -99.200 -91.000 TYR 19 0.840 21.162 -1.646 -7.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA6 GLY 1 HA2 -0.03 -0.09 0.22 -0.51 4.01 3.60 1aiyA6 GLY 1 HA3 0.01 0.02 0.14 -0.51 4.01 3.67 1aiyA6 ILE 2 H -0.10 0.16 0.12 -0.55 8.25 7.88 1aiyA6 ILE 2 HA -0.01 0.19 0.64 -0.75 4.18 4.24 1aiyA6 ILE 2 HB -0.14 -0.01 0.11 -0.04 1.89 1.81 1aiyA6 ILE 2 HG12 -0.26 0.05 -0.01 -0.04 1.49 1.23 1aiyA6 ILE 2 HG13 -0.52 0.03 -0.02 -0.04 1.21 0.67 1aiyA6 ILE 2 HG23 -0.05 0.00 -0.01 -0.04 0.93 0.83 1aiyA6 ILE 2 HD13 -0.43 0.02 0.03 -0.04 0.88 0.45 1aiyA6 VAL 3 H -0.04 0.10 -0.01 -0.55 8.24 7.74 1aiyA6 VAL 3 HA -0.02 0.12 0.53 -0.75 4.13 4.01 1aiyA6 VAL 3 HB -0.02 0.02 0.04 -0.04 2.12 2.12 1aiyA6 VAL 3 HG13 -0.01 0.02 0.02 -0.04 0.97 0.95 1aiyA6 VAL 3 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 1aiyA6 GLU 4 H -0.00 0.10 -0.45 -0.55 8.60 7.70 1aiyA6 GLU 4 HA 0.00 0.19 0.80 -0.75 4.29 4.53 1aiyA6 GLU 4 HB2 0.00 -0.06 0.03 -0.04 2.09 2.03 1aiyA6 GLU 4 HB3 0.01 0.07 0.21 -0.04 1.99 2.24 1aiyA6 GLU 4 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1aiyA6 GLU 4 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20 1aiyA6 GLN 5 H 0.01 -0.05 -0.47 -0.55 8.47 7.41 1aiyA6 GLN 5 HA 0.03 0.11 0.52 -0.75 4.36 4.26 1aiyA6 GLN 5 HB2 0.04 0.23 -0.26 -0.04 2.15 2.12 1aiyA6 GLN 5 HB3 0.06 -0.04 0.06 -0.04 2.02 2.05 1aiyA6 GLN 5 HG2 0.06 -0.09 -0.01 -0.04 2.40 2.32 1aiyA6 GLN 5 HG3 0.04 -0.00 0.12 -0.04 2.39 2.51 1aiyA6 GLN 5 HE21 0.16 -0.06 -0.07 -0.04 6.97 6.95 1aiyA6 GLN 5 HE22 0.17 0.02 -0.04 -0.04 7.69 7.79 1aiyA6 CYS 6 H 0.02 0.30 0.19 -0.55 8.50 8.46 1aiyA6 CYS 6 HA 0.03 0.39 1.01 -0.75 4.58 5.25 1aiyA6 CYS 6 HB2 0.02 0.19 0.26 -0.04 2.97 3.39 1aiyA6 CYS 6 HB3 0.02 -0.00 0.05 -0.04 2.97 3.00 1aiyA6 CYS 7 H 0.01 0.03 0.10 -0.55 8.50 8.09 1aiyA6 CYS 7 HA 0.01 0.12 0.52 -0.75 4.58 4.48 1aiyA6 CYS 7 HB2 -0.00 -0.04 0.20 -0.04 2.97 3.09 1aiyA6 CYS 7 HB3 0.00 0.14 0.14 -0.04 2.97 3.21 1aiyA6 THR 8 H 0.01 -0.08 -0.32 -0.55 8.28 7.35 1aiyA6 THR 8 HA 0.01 0.15 0.59 -0.75 4.39 4.38 1aiyA6 THR 8 HB 0.01 0.02 -0.06 -0.04 4.32 4.25 1aiyA6 THR 8 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1aiyA6 SER 9 H 0.02 0.05 -0.61 -0.55 8.46 7.37 1aiyA6 SER 9 HA 0.01 0.05 0.43 -0.75 4.49 4.22 1aiyA6 SER 9 HB2 0.02 0.02 -0.20 -0.04 3.95 3.74 1aiyA6 SER 9 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 1aiyA6 ILE 10 H 0.01 0.10 0.05 -0.55 8.25 7.86 1aiyA6 ILE 10 HA 0.02 0.05 0.48 -0.75 4.18 3.98 1aiyA6 ILE 10 HB 0.02 -0.05 0.18 -0.04 1.89 1.99 1aiyA6 ILE 10 HG12 0.01 0.00 0.04 -0.04 1.49 1.51 1aiyA6 ILE 10 HG13 0.01 0.03 0.04 -0.04 1.21 1.26 1aiyA6 ILE 10 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1aiyA6 ILE 10 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 1aiyA6 CYS 11 H 0.04 0.11 0.38 -0.55 8.50 8.49 1aiyA6 CYS 11 HA 0.04 -0.01 0.32 -0.75 4.58 4.17 1aiyA6 CYS 11 HB2 0.07 -0.01 -0.00 -0.04 2.97 2.99 1aiyA6 CYS 11 HB3 0.08 -0.09 -0.02 -0.04 2.97 2.90 1aiyA6 SER 12 H 0.04 0.03 0.15 -0.55 8.46 8.14 1aiyA6 SER 12 HA 0.03 0.22 0.47 -0.75 4.49 4.46 1aiyA6 SER 12 HB2 0.03 0.08 0.18 -0.04 3.95 4.20 1aiyA6 SER 12 HB3 0.07 -0.27 0.12 -0.04 3.93 3.81 1aiyA6 LEU 13 H 0.07 0.17 0.17 -0.55 8.37 8.24 1aiyA6 LEU 13 HA 0.03 0.19 0.49 -0.75 4.35 4.30 1aiyA6 LEU 13 HB2 0.06 0.01 0.15 -0.04 1.64 1.82 1aiyA6 LEU 13 HB3 0.10 0.03 -0.02 -0.04 1.64 1.71 1aiyA6 LEU 13 HG 0.00 0.00 0.08 -0.04 1.64 1.68 1aiyA6 LEU 13 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1aiyA6 LEU 13 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1aiyA6 TYR 14 H 0.21 0.05 -0.07 -0.55 8.29 7.92 1aiyA6 TYR 14 HA -0.05 0.18 0.44 -0.75 4.56 4.36 1aiyA6 TYR 14 HB2 -0.03 -0.07 0.10 -0.04 3.06 3.02 1aiyA6 TYR 14 HB3 -0.04 0.08 -0.11 -0.04 2.98 2.86 1aiyA6 TYR 14 HD2 -0.03 -0.04 -0.04 -0.04 7.15 7.00 1aiyA6 TYR 14 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1aiyA6 GLN 15 H 0.07 -0.01 -0.35 -0.55 8.47 7.63 1aiyA6 GLN 15 HA -0.08 0.13 0.35 -0.75 4.36 4.01 1aiyA6 GLN 15 HB2 0.04 0.01 -0.01 -0.04 2.15 2.15 1aiyA6 GLN 15 HB3 0.04 0.08 0.01 -0.04 2.02 2.11 1aiyA6 GLN 15 HG2 0.03 0.08 -0.03 -0.04 2.40 2.44 1aiyA6 GLN 15 HG3 0.05 -0.13 0.02 -0.04 2.39 2.29 1aiyA6 GLN 15 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 1aiyA6 GLN 15 HE22 0.02 0.06 0.01 -0.04 7.69 7.74 1aiyA6 LEU 16 H -0.03 0.18 -0.60 -0.55 8.37 7.38 1aiyA6 LEU 16 HA 0.10 0.09 0.53 -0.75 4.35 4.31 1aiyA6 LEU 16 HB2 0.01 0.07 0.06 -0.04 1.64 1.75 1aiyA6 LEU 16 HB3 0.06 -0.04 0.00 -0.04 1.64 1.63 1aiyA6 LEU 16 HG 0.09 -0.08 -0.16 -0.04 1.64 1.45 1aiyA6 LEU 16 HD13 0.04 0.04 -0.11 -0.04 0.93 0.86 1aiyA6 LEU 16 HD23 0.14 -0.02 -0.00 -0.04 0.89 0.97 1aiyA6 GLU 17 H -0.17 0.26 -0.42 -0.55 8.60 7.73 1aiyA6 GLU 17 HA -0.12 0.10 0.67 -0.75 4.29 4.19 1aiyA6 GLU 17 HB2 -0.26 0.06 0.16 -0.04 2.09 2.01 1aiyA6 GLU 17 HB3 -0.19 -0.03 0.20 -0.04 1.99 1.92 1aiyA6 GLU 17 HG2 -0.07 -0.01 -0.15 -0.04 2.34 2.06 1aiyA6 GLU 17 HG3 -0.10 0.07 0.01 -0.04 2.34 2.28 1aiyA6 ASN 18 H -0.63 0.15 -0.75 -0.55 8.53 6.75 1aiyA6 ASN 18 HA -0.19 0.20 0.91 -0.75 4.76 4.92 1aiyA6 ASN 18 HB2 -0.17 -0.05 0.05 -0.04 2.88 2.67 1aiyA6 ASN 18 HB3 -0.25 0.11 -0.04 -0.04 2.79 2.57 1aiyA6 ASN 18 HD21 -0.09 -0.06 -0.05 -0.04 7.03 6.79 1aiyA6 ASN 18 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 1aiyA6 TYR 19 H -0.80 0.09 -0.12 -0.55 8.29 6.91 1aiyA6 TYR 19 HA -0.01 0.24 0.84 -0.75 4.56 4.88 1aiyA6 TYR 19 HB2 -0.00 -0.03 0.20 -0.04 3.06 3.18 1aiyA6 TYR 19 HB3 -0.00 0.05 -0.01 -0.04 2.98 2.97 1aiyA6 TYR 19 HD2 -0.00 0.03 -0.14 -0.04 7.15 6.99 1aiyA6 TYR 19 HE2 0.00 0.02 0.02 -0.04 6.85 6.84 1aiyA6 CYS 20 H 0.03 0.20 -0.26 -0.55 8.50 7.93 1aiyA6 CYS 20 HA 0.11 0.19 0.91 -0.75 4.58 5.03 1aiyA6 CYS 20 HB2 0.05 0.07 -0.02 -0.04 2.97 3.03 1aiyA6 CYS 20 HB3 0.01 0.01 -0.06 -0.04 2.97 2.88 1aiyA6 ASN 21 H 0.03 0.14 0.04 -0.55 8.53 8.20 1aiyA6 ASN 21 HA 0.02 0.09 0.13 -0.75 4.76 4.24 1aiyA6 ASN 21 HB2 0.01 -0.02 0.11 -0.04 2.88 2.95 1aiyA6 ASN 21 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1aiyA6 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1aiyA6 ASN 21 HD22 0.01 0.01 0.00 -0.04 7.74 7.71