============================================================================= 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 -19.214 14.060 8.241 -99.200 -91.000 TYR 19 0.840 -8.476 18.202 7.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA9 GLY 1 HA2 0.01 0.04 0.18 -0.51 4.01 3.72 2aiyA9 GLY 1 HA3 -0.02 -0.05 0.16 -0.51 4.01 3.60 2aiyA9 ILE 2 H -0.10 0.19 0.10 -0.55 8.25 7.89 2aiyA9 ILE 2 HA -0.14 0.13 0.37 -0.75 4.18 3.78 2aiyA9 ILE 2 HB -0.78 0.09 0.12 -0.04 1.89 1.28 2aiyA9 ILE 2 HG12 -0.24 -0.05 -0.19 -0.04 1.49 0.97 2aiyA9 ILE 2 HG13 -0.53 0.02 0.05 -0.04 1.21 0.71 2aiyA9 ILE 2 HG23 -0.21 -0.05 0.07 -0.04 0.93 0.70 2aiyA9 ILE 2 HD13 -0.53 0.02 0.01 -0.04 0.88 0.34 2aiyA9 VAL 3 H -0.09 0.13 -0.16 -0.55 8.24 7.57 2aiyA9 VAL 3 HA -0.06 0.07 0.47 -0.75 4.13 3.85 2aiyA9 VAL 3 HB -0.04 0.02 0.05 -0.04 2.12 2.11 2aiyA9 VAL 3 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 2aiyA9 VAL 3 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 2aiyA9 GLU 4 H -0.03 0.12 -0.24 -0.55 8.60 7.90 2aiyA9 GLU 4 HA -0.01 0.05 0.35 -0.75 4.29 3.92 2aiyA9 GLU 4 HB2 -0.01 0.26 0.02 -0.04 2.09 2.33 2aiyA9 GLU 4 HB3 -0.01 0.00 0.09 -0.04 1.99 2.04 2aiyA9 GLU 4 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2aiyA9 GLU 4 HG3 -0.02 -0.17 0.02 -0.04 2.34 2.13 2aiyA9 GLN 5 H -0.02 0.09 -0.79 -0.55 8.47 7.21 2aiyA9 GLN 5 HA 0.00 0.20 0.87 -0.75 4.36 4.68 2aiyA9 GLN 5 HB2 0.02 0.08 -0.07 -0.04 2.15 2.14 2aiyA9 GLN 5 HB3 0.02 -0.00 0.05 -0.04 2.02 2.06 2aiyA9 GLN 5 HG2 0.03 -0.05 -0.27 -0.04 2.40 2.07 2aiyA9 GLN 5 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 2aiyA9 GLN 5 HE21 0.10 -0.05 -0.11 -0.04 6.97 6.86 2aiyA9 GLN 5 HE22 0.11 0.02 -0.07 -0.04 7.69 7.71 2aiyA9 CYS 6 H -0.03 0.62 0.17 -0.55 8.50 8.71 2aiyA9 CYS 6 HA -0.01 0.12 0.69 -0.75 4.58 4.63 2aiyA9 CYS 6 HB2 -0.05 0.08 0.12 -0.04 2.97 3.08 2aiyA9 CYS 6 HB3 -0.02 -0.06 0.08 -0.04 2.97 2.93 2aiyA9 CYS 7 H -0.03 0.46 0.20 -0.55 8.50 8.59 2aiyA9 CYS 7 HA -0.02 0.09 0.54 -0.75 4.58 4.43 2aiyA9 CYS 7 HB2 -0.03 -0.10 0.14 -0.04 2.97 2.94 2aiyA9 CYS 7 HB3 -0.02 0.22 0.11 -0.04 2.97 3.24 2aiyA9 THR 8 H -0.01 0.04 -0.56 -0.55 8.28 7.20 2aiyA9 THR 8 HA -0.01 0.08 0.41 -0.75 4.39 4.11 2aiyA9 THR 8 HB -0.00 0.02 -0.10 -0.04 4.32 4.20 2aiyA9 THR 8 HG23 -0.01 0.02 0.00 -0.04 1.22 1.20 2aiyA9 SER 9 H -0.00 0.15 -0.21 -0.55 8.46 7.85 2aiyA9 SER 9 HA -0.00 0.15 0.57 -0.75 4.49 4.45 2aiyA9 SER 9 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2aiyA9 SER 9 HB3 0.00 -0.04 0.18 -0.04 3.93 4.04 2aiyA9 ILE 10 H -0.01 0.23 -0.12 -0.55 8.25 7.81 2aiyA9 ILE 10 HA -0.01 0.07 0.50 -0.75 4.18 3.99 2aiyA9 ILE 10 HB 0.00 0.23 -0.12 -0.04 1.89 1.97 2aiyA9 ILE 10 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 2aiyA9 ILE 10 HG13 -0.00 -0.01 0.06 -0.04 1.21 1.22 2aiyA9 ILE 10 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 2aiyA9 ILE 10 HD13 -0.00 -0.00 -0.20 -0.04 0.88 0.63 2aiyA9 CYS 11 H -0.00 0.09 0.20 -0.55 8.50 8.23 2aiyA9 CYS 11 HA -0.02 0.22 0.81 -0.75 4.58 4.83 2aiyA9 CYS 11 HB2 0.01 -0.02 0.03 -0.04 2.97 2.95 2aiyA9 CYS 11 HB3 -0.02 -0.05 0.01 -0.04 2.97 2.87 2aiyA9 SER 12 H -0.11 0.12 0.13 -0.55 8.46 8.06 2aiyA9 SER 12 HA -0.02 0.17 0.45 -0.75 4.49 4.34 2aiyA9 SER 12 HB2 -0.64 -0.11 0.05 -0.04 3.95 3.21 2aiyA9 SER 12 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.98 2aiyA9 LEU 13 H 0.06 0.20 0.19 -0.55 8.37 8.27 2aiyA9 LEU 13 HA 0.02 0.16 0.44 -0.75 4.35 4.22 2aiyA9 LEU 13 HB2 0.07 0.07 0.18 -0.04 1.64 1.92 2aiyA9 LEU 13 HB3 0.14 -0.06 0.17 -0.04 1.64 1.84 2aiyA9 LEU 13 HG 0.04 0.03 0.05 -0.04 1.64 1.72 2aiyA9 LEU 13 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 2aiyA9 LEU 13 HD23 0.06 0.01 -0.22 -0.04 0.89 0.70 2aiyA9 TYR 14 H 0.37 0.14 0.01 -0.55 8.29 8.25 2aiyA9 TYR 14 HA -0.00 0.12 0.38 -0.75 4.56 4.30 2aiyA9 TYR 14 HB2 -0.01 0.08 0.05 -0.04 3.06 3.14 2aiyA9 TYR 14 HB3 -0.01 0.03 0.09 -0.04 2.98 3.05 2aiyA9 TYR 14 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 2aiyA9 TYR 14 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2aiyA9 GLN 15 H -0.48 -0.01 -0.86 -0.55 8.47 6.58 2aiyA9 GLN 15 HA -0.31 0.12 0.41 -0.75 4.36 3.83 2aiyA9 GLN 15 HB2 -0.51 -0.07 0.05 -0.04 2.15 1.59 2aiyA9 GLN 15 HB3 -0.21 0.26 0.05 -0.04 2.02 2.08 2aiyA9 GLN 15 HG2 -0.09 -0.04 0.00 -0.04 2.40 2.23 2aiyA9 GLN 15 HG3 -0.04 0.03 -0.17 -0.04 2.39 2.16 2aiyA9 GLN 15 HE21 -0.08 0.00 0.00 -0.04 6.97 6.86 2aiyA9 GLN 15 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.60 2aiyA9 LEU 16 H -0.06 0.44 -0.19 -0.55 8.37 8.02 2aiyA9 LEU 16 HA 0.23 0.05 0.43 -0.75 4.35 4.30 2aiyA9 LEU 16 HB2 0.03 0.16 0.13 -0.04 1.64 1.93 2aiyA9 LEU 16 HB3 0.08 -0.06 0.06 -0.04 1.64 1.67 2aiyA9 LEU 16 HG 0.01 0.28 -0.01 -0.04 1.64 1.88 2aiyA9 LEU 16 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2aiyA9 LEU 16 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 2aiyA9 GLU 17 H -0.01 0.25 -0.41 -0.55 8.60 7.88 2aiyA9 GLU 17 HA 0.02 0.02 0.32 -0.75 4.29 3.90 2aiyA9 GLU 17 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 2aiyA9 GLU 17 HB3 0.02 0.17 0.02 -0.04 1.99 2.16 2aiyA9 GLU 17 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 2aiyA9 GLU 17 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 2aiyA9 ASN 18 H -0.15 0.25 -0.73 -0.55 8.53 7.36 2aiyA9 ASN 18 HA -0.13 0.07 0.41 -0.75 4.76 4.36 2aiyA9 ASN 18 HB2 -0.52 0.20 0.07 -0.04 2.88 2.60 2aiyA9 ASN 18 HB3 -0.33 -0.05 0.11 -0.04 2.79 2.48 2aiyA9 ASN 18 HD21 -0.22 0.09 0.15 -0.04 7.03 7.00 2aiyA9 ASN 18 HD22 -0.08 -0.09 -0.01 -0.04 7.74 7.52 2aiyA9 TYR 19 H -0.05 0.27 -0.75 -0.55 8.29 7.20 2aiyA9 TYR 19 HA -0.01 0.18 0.83 -0.75 4.56 4.81 2aiyA9 TYR 19 HB2 -0.01 0.06 0.25 -0.04 3.06 3.32 2aiyA9 TYR 19 HB3 -0.01 0.01 0.13 -0.04 2.98 3.07 2aiyA9 TYR 19 HD2 -0.02 0.03 0.04 -0.04 7.15 7.17 2aiyA9 TYR 19 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 2aiyA9 CYS 20 H 0.19 0.09 0.12 -0.55 8.50 8.35 2aiyA9 CYS 20 HA 0.06 -0.01 0.32 -0.75 4.58 4.19 2aiyA9 CYS 20 HB2 0.04 0.28 -0.25 -0.04 2.97 2.99 2aiyA9 CYS 20 HB3 0.03 -0.23 0.21 -0.04 2.97 2.94 2aiyA9 ASN 21 H 0.03 0.08 0.12 -0.55 8.53 8.21 2aiyA9 ASN 21 HA 0.03 0.21 0.52 -0.75 4.76 4.76 2aiyA9 ASN 21 HB2 0.02 0.01 -0.22 -0.04 2.88 2.65 2aiyA9 ASN 21 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 2aiyA9 ASN 21 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2aiyA9 ASN 21 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68