============================================================================= 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 -20.151 14.063 5.293 -99.200 -91.000 TYR 19 0.840 -8.145 17.607 8.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA10 GLY 1 HA2 -0.12 0.05 0.15 -0.51 4.01 3.59 2aiyA10 GLY 1 HA3 -0.09 -0.18 0.23 -0.51 4.01 3.46 2aiyA10 ILE 2 H -0.16 -0.10 0.14 -0.55 8.25 7.58 2aiyA10 ILE 2 HA -0.27 0.13 0.54 -0.75 4.18 3.82 2aiyA10 ILE 2 HB -0.98 0.25 -0.09 -0.04 1.89 1.03 2aiyA10 ILE 2 HG12 -0.12 -0.02 -0.31 -0.04 1.49 0.99 2aiyA10 ILE 2 HG13 -0.16 -0.02 0.02 -0.04 1.21 1.02 2aiyA10 ILE 2 HG23 -0.22 -0.00 -0.06 -0.04 0.93 0.62 2aiyA10 ILE 2 HD13 -0.07 0.03 -0.02 -0.04 0.88 0.78 2aiyA10 VAL 3 H -0.12 0.11 0.17 -0.55 8.24 7.86 2aiyA10 VAL 3 HA -0.05 0.16 0.37 -0.75 4.13 3.86 2aiyA10 VAL 3 HB -0.04 -0.08 0.13 -0.04 2.12 2.09 2aiyA10 VAL 3 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 2aiyA10 VAL 3 HG23 -0.05 0.02 0.10 -0.04 0.95 0.97 2aiyA10 GLU 4 H -0.05 -0.05 -0.09 -0.55 8.60 7.87 2aiyA10 GLU 4 HA -0.02 0.29 0.85 -0.75 4.29 4.66 2aiyA10 GLU 4 HB2 -0.02 0.05 0.01 -0.04 2.09 2.09 2aiyA10 GLU 4 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2aiyA10 GLU 4 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.07 2aiyA10 GLU 4 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2aiyA10 GLN 5 H -0.04 -0.04 -0.11 -0.55 8.47 7.73 2aiyA10 GLN 5 HA -0.01 0.08 0.28 -0.75 4.36 3.96 2aiyA10 GLN 5 HB2 -0.03 0.05 -0.06 -0.04 2.15 2.07 2aiyA10 GLN 5 HB3 -0.07 -0.07 -0.34 -0.04 2.02 1.50 2aiyA10 GLN 5 HG2 0.03 -0.02 -0.46 -0.04 2.40 1.91 2aiyA10 GLN 5 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 2aiyA10 GLN 5 HE21 0.16 -0.14 -0.15 -0.04 6.97 6.80 2aiyA10 GLN 5 HE22 0.38 0.08 -0.02 -0.04 7.69 8.08 2aiyA10 CYS 6 H -0.04 0.35 -0.29 -0.55 8.50 7.97 2aiyA10 CYS 6 HA 0.02 0.01 0.47 -0.75 4.58 4.33 2aiyA10 CYS 6 HB2 -0.02 0.24 0.04 -0.04 2.97 3.19 2aiyA10 CYS 6 HB3 0.02 -0.04 0.11 -0.04 2.97 3.02 2aiyA10 CYS 7 H -0.02 0.16 -0.54 -0.55 8.50 7.55 2aiyA10 CYS 7 HA -0.00 0.17 0.79 -0.75 4.58 4.77 2aiyA10 CYS 7 HB2 -0.01 0.02 0.07 -0.04 2.97 3.01 2aiyA10 CYS 7 HB3 -0.01 0.03 0.16 -0.04 2.97 3.10 2aiyA10 THR 8 H -0.01 0.52 -0.03 -0.55 8.28 8.21 2aiyA10 THR 8 HA -0.00 0.13 0.65 -0.75 4.39 4.41 2aiyA10 THR 8 HB -0.01 -0.04 0.04 -0.04 4.32 4.28 2aiyA10 THR 8 HG23 -0.00 -0.14 0.01 -0.04 1.22 1.04 2aiyA10 SER 9 H 0.00 0.22 0.07 -0.55 8.46 8.21 2aiyA10 SER 9 HA 0.00 0.20 0.83 -0.75 4.49 4.77 2aiyA10 SER 9 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2aiyA10 SER 9 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 2aiyA10 ILE 10 H 0.01 -0.05 -0.38 -0.55 8.25 7.27 2aiyA10 ILE 10 HA 0.01 0.38 0.37 -0.75 4.18 4.19 2aiyA10 ILE 10 HB 0.00 0.32 0.08 -0.04 1.89 2.25 2aiyA10 ILE 10 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 2aiyA10 ILE 10 HG13 0.00 0.01 -0.39 -0.04 1.21 0.80 2aiyA10 ILE 10 HG23 0.01 -0.05 -0.15 -0.04 0.93 0.70 2aiyA10 ILE 10 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 2aiyA10 CYS 11 H 0.03 0.20 0.19 -0.55 8.50 8.38 2aiyA10 CYS 11 HA 0.05 0.14 0.78 -0.75 4.58 4.79 2aiyA10 CYS 11 HB2 0.09 0.01 0.05 -0.04 2.97 3.08 2aiyA10 CYS 11 HB3 0.12 -0.04 -0.06 -0.04 2.97 2.96 2aiyA10 SER 12 H 0.03 0.12 0.14 -0.55 8.46 8.21 2aiyA10 SER 12 HA -0.01 0.20 0.47 -0.75 4.49 4.40 2aiyA10 SER 12 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.89 2aiyA10 SER 12 HB3 -0.08 -0.03 0.16 -0.04 3.93 3.94 2aiyA10 LEU 13 H -0.06 0.20 0.18 -0.55 8.37 8.14 2aiyA10 LEU 13 HA 0.04 0.15 0.39 -0.75 4.35 4.18 2aiyA10 LEU 13 HB2 -0.04 0.06 0.17 -0.04 1.64 1.79 2aiyA10 LEU 13 HB3 -0.08 -0.03 0.12 -0.04 1.64 1.60 2aiyA10 LEU 13 HG 0.05 0.03 0.05 -0.04 1.64 1.72 2aiyA10 LEU 13 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2aiyA10 LEU 13 HD23 0.18 0.01 -0.20 -0.04 0.89 0.85 2aiyA10 TYR 14 H -0.01 0.09 -0.12 -0.55 8.29 7.70 2aiyA10 TYR 14 HA -0.03 0.12 0.38 -0.75 4.56 4.28 2aiyA10 TYR 14 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.00 2aiyA10 TYR 14 HB3 -0.03 0.08 -0.00 -0.04 2.98 2.99 2aiyA10 TYR 14 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.01 2aiyA10 TYR 14 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2aiyA10 GLN 15 H 0.09 0.03 -0.52 -0.55 8.47 7.52 2aiyA10 GLN 15 HA -0.02 0.11 0.45 -0.75 4.36 4.15 2aiyA10 GLN 15 HB2 0.07 0.10 0.08 -0.04 2.15 2.36 2aiyA10 GLN 15 HB3 0.11 0.07 0.00 -0.04 2.02 2.16 2aiyA10 GLN 15 HG2 0.05 -0.11 0.02 -0.04 2.40 2.33 2aiyA10 GLN 15 HG3 0.05 -0.01 0.07 -0.04 2.39 2.47 2aiyA10 GLN 15 HE21 0.05 0.01 0.01 -0.04 6.97 6.99 2aiyA10 GLN 15 HE22 0.04 0.03 -0.00 -0.04 7.69 7.72 2aiyA10 LEU 16 H 0.06 0.48 -0.20 -0.55 8.37 8.17 2aiyA10 LEU 16 HA 0.23 0.05 0.37 -0.75 4.35 4.24 2aiyA10 LEU 16 HB2 0.06 0.13 0.11 -0.04 1.64 1.90 2aiyA10 LEU 16 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.66 2aiyA10 LEU 16 HG 0.08 0.20 -0.17 -0.04 1.64 1.71 2aiyA10 LEU 16 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2aiyA10 LEU 16 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.94 2aiyA10 GLU 17 H 0.01 0.33 -0.40 -0.55 8.60 7.99 2aiyA10 GLU 17 HA -0.02 0.02 0.34 -0.75 4.29 3.88 2aiyA10 GLU 17 HB2 -0.04 0.19 0.06 -0.04 2.09 2.26 2aiyA10 GLU 17 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.94 2aiyA10 GLU 17 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 2aiyA10 GLU 17 HG3 0.08 0.24 0.05 -0.04 2.34 2.68 2aiyA10 ASN 18 H -0.29 0.34 -0.67 -0.55 8.53 7.37 2aiyA10 ASN 18 HA -0.21 0.06 0.49 -0.75 4.76 4.33 2aiyA10 ASN 18 HB2 -1.03 0.21 0.10 -0.04 2.88 2.12 2aiyA10 ASN 18 HB3 -0.44 -0.06 0.12 -0.04 2.79 2.38 2aiyA10 ASN 18 HD21 -0.10 -0.05 -0.01 -0.04 7.03 6.83 2aiyA10 ASN 18 HD22 -0.14 0.00 0.02 -0.04 7.74 7.58 2aiyA10 TYR 19 H -0.24 0.45 -0.47 -0.55 8.29 7.48 2aiyA10 TYR 19 HA 0.01 0.17 0.84 -0.75 4.56 4.83 2aiyA10 TYR 19 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 2aiyA10 TYR 19 HB3 0.01 -0.09 0.13 -0.04 2.98 2.99 2aiyA10 TYR 19 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.06 2aiyA10 TYR 19 HE2 0.01 -0.09 -0.07 -0.04 6.85 6.65 2aiyA10 CYS 20 H -0.01 0.27 -0.35 -0.55 8.50 7.86 2aiyA10 CYS 20 HA 0.04 0.12 0.76 -0.75 4.58 4.76 2aiyA10 CYS 20 HB2 0.01 -0.02 0.02 -0.04 2.97 2.95 2aiyA10 CYS 20 HB3 -0.01 0.18 0.06 -0.04 2.97 3.16 2aiyA10 ASN 21 H 0.02 0.07 0.04 -0.55 8.53 8.12 2aiyA10 ASN 21 HA 0.01 0.12 0.21 -0.75 4.76 4.35 2aiyA10 ASN 21 HB2 0.01 0.00 0.08 -0.04 2.88 2.94 2aiyA10 ASN 21 HB3 0.01 -0.00 0.08 -0.04 2.79 2.83 2aiyA10 ASN 21 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2aiyA10 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71