============================================================================= 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 27.120 8.134 -6.001 -99.200 -91.000 TYR 19 0.840 21.757 -1.929 -6.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA10 GLY 1 HA2 -0.01 0.06 0.15 -0.51 4.01 3.71 1aiyA10 GLY 1 HA3 -0.09 -0.05 0.20 -0.51 4.01 3.57 1aiyA10 ILE 2 H -0.24 0.14 0.09 -0.55 8.25 7.69 1aiyA10 ILE 2 HA -0.25 0.20 0.61 -0.75 4.18 3.99 1aiyA10 ILE 2 HB -1.00 0.05 0.03 -0.04 1.89 0.93 1aiyA10 ILE 2 HG12 -0.12 -0.06 -0.02 -0.04 1.49 1.25 1aiyA10 ILE 2 HG13 -0.16 0.01 0.06 -0.04 1.21 1.07 1aiyA10 ILE 2 HG23 -0.21 0.01 -0.03 -0.04 0.93 0.67 1aiyA10 ILE 2 HD13 -0.11 0.02 0.01 -0.04 0.88 0.76 1aiyA10 VAL 3 H -0.10 0.12 -0.05 -0.55 8.24 7.66 1aiyA10 VAL 3 HA -0.04 0.06 0.56 -0.75 4.13 3.95 1aiyA10 VAL 3 HB -0.04 0.04 0.08 -0.04 2.12 2.16 1aiyA10 VAL 3 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1aiyA10 VAL 3 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 1aiyA10 GLU 4 H -0.03 0.20 -0.24 -0.55 8.60 7.99 1aiyA10 GLU 4 HA -0.01 0.10 0.54 -0.75 4.29 4.17 1aiyA10 GLU 4 HB2 -0.01 0.06 0.09 -0.04 2.09 2.20 1aiyA10 GLU 4 HB3 0.00 0.04 0.21 -0.04 1.99 2.20 1aiyA10 GLU 4 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1aiyA10 GLU 4 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1aiyA10 GLN 5 H -0.00 0.26 -0.46 -0.55 8.47 7.72 1aiyA10 GLN 5 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1aiyA10 GLN 5 HB2 0.04 0.25 0.10 -0.04 2.15 2.50 1aiyA10 GLN 5 HB3 0.04 0.01 -0.28 -0.04 2.02 1.75 1aiyA10 GLN 5 HG2 0.08 -0.00 -0.29 -0.04 2.40 2.14 1aiyA10 GLN 5 HG3 0.06 -0.03 0.06 -0.04 2.39 2.43 1aiyA10 GLN 5 HE21 0.21 -0.05 -0.10 -0.04 6.97 6.99 1aiyA10 GLN 5 HE22 0.24 -0.02 -0.06 -0.04 7.69 7.81 1aiyA10 CYS 6 H 0.00 0.25 0.02 -0.55 8.50 8.22 1aiyA10 CYS 6 HA 0.03 0.31 0.82 -0.75 4.58 4.99 1aiyA10 CYS 6 HB2 0.00 0.21 0.23 -0.04 2.97 3.37 1aiyA10 CYS 6 HB3 0.00 -0.03 0.07 -0.04 2.97 2.97 1aiyA10 CYS 7 H -0.01 0.17 0.23 -0.55 8.50 8.35 1aiyA10 CYS 7 HA -0.00 0.02 0.34 -0.75 4.58 4.19 1aiyA10 CYS 7 HB2 -0.01 0.16 0.27 -0.04 2.97 3.35 1aiyA10 CYS 7 HB3 -0.00 0.01 -0.03 -0.04 2.97 2.91 1aiyA10 THR 8 H 0.01 -0.11 -0.75 -0.55 8.28 6.88 1aiyA10 THR 8 HA 0.00 0.10 0.57 -0.75 4.39 4.32 1aiyA10 THR 8 HB 0.01 0.01 0.02 -0.04 4.32 4.32 1aiyA10 THR 8 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1aiyA10 SER 9 H 0.01 0.02 -0.04 -0.55 8.46 7.91 1aiyA10 SER 9 HA 0.01 0.00 0.54 -0.75 4.49 4.30 1aiyA10 SER 9 HB2 0.02 -0.05 0.14 -0.04 3.95 4.01 1aiyA10 SER 9 HB3 0.02 0.10 -0.05 -0.04 3.93 3.95 1aiyA10 ILE 10 H 0.01 0.02 0.18 -0.55 8.25 7.92 1aiyA10 ILE 10 HA 0.02 0.05 0.43 -0.75 4.18 3.92 1aiyA10 ILE 10 HB 0.02 -0.07 0.19 -0.04 1.89 1.98 1aiyA10 ILE 10 HG12 0.01 -0.04 0.07 -0.04 1.49 1.48 1aiyA10 ILE 10 HG13 0.01 0.06 0.07 -0.04 1.21 1.31 1aiyA10 ILE 10 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.88 1aiyA10 ILE 10 HD13 0.01 0.02 0.12 -0.04 0.88 0.98 1aiyA10 CYS 11 H 0.03 0.05 0.22 -0.55 8.50 8.26 1aiyA10 CYS 11 HA 0.05 0.12 0.48 -0.75 4.58 4.48 1aiyA10 CYS 11 HB2 0.06 0.01 0.10 -0.04 2.97 3.09 1aiyA10 CYS 11 HB3 0.08 -0.20 0.19 -0.04 2.97 2.99 1aiyA10 SER 12 H 0.06 0.01 0.21 -0.55 8.46 8.19 1aiyA10 SER 12 HA 0.04 0.32 0.85 -0.75 4.49 4.95 1aiyA10 SER 12 HB2 0.05 0.11 -0.01 -0.04 3.95 4.05 1aiyA10 SER 12 HB3 0.07 -0.28 0.12 -0.04 3.93 3.80 1aiyA10 LEU 13 H 0.05 0.23 0.16 -0.55 8.37 8.26 1aiyA10 LEU 13 HA 0.02 0.16 0.43 -0.75 4.35 4.21 1aiyA10 LEU 13 HB2 0.04 -0.00 0.14 -0.04 1.64 1.77 1aiyA10 LEU 13 HB3 0.06 0.05 -0.04 -0.04 1.64 1.66 1aiyA10 LEU 13 HG 0.01 0.04 0.06 -0.04 1.64 1.71 1aiyA10 LEU 13 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1aiyA10 LEU 13 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1aiyA10 TYR 14 H 0.15 -0.01 -0.25 -0.55 8.29 7.62 1aiyA10 TYR 14 HA -0.03 0.20 0.55 -0.75 4.56 4.52 1aiyA10 TYR 14 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.07 1aiyA10 TYR 14 HB3 -0.02 -0.00 0.01 -0.04 2.98 2.93 1aiyA10 TYR 14 HD2 -0.03 -0.01 -0.07 -0.04 7.15 7.00 1aiyA10 TYR 14 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1aiyA10 GLN 15 H 0.09 -0.02 -0.11 -0.55 8.47 7.89 1aiyA10 GLN 15 HA -0.11 0.15 0.50 -0.75 4.36 4.15 1aiyA10 GLN 15 HB2 0.06 -0.22 0.20 -0.04 2.15 2.15 1aiyA10 GLN 15 HB3 0.06 0.10 -0.02 -0.04 2.02 2.11 1aiyA10 GLN 15 HG2 0.04 0.07 0.02 -0.04 2.40 2.49 1aiyA10 GLN 15 HG3 0.09 -0.06 -0.01 -0.04 2.39 2.38 1aiyA10 GLN 15 HE21 0.07 -0.10 0.03 -0.04 6.97 6.92 1aiyA10 GLN 15 HE22 0.05 0.12 0.01 -0.04 7.69 7.82 1aiyA10 LEU 16 H 0.01 0.37 -0.01 -0.55 8.37 8.20 1aiyA10 LEU 16 HA 0.12 0.02 0.30 -0.75 4.35 4.03 1aiyA10 LEU 16 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1aiyA10 LEU 16 HB3 0.05 0.04 -0.01 -0.04 1.64 1.67 1aiyA10 LEU 16 HG 0.07 -0.13 0.09 -0.04 1.64 1.63 1aiyA10 LEU 16 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1aiyA10 LEU 16 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 1aiyA10 GLU 17 H -0.12 0.03 -1.14 -0.55 8.60 6.82 1aiyA10 GLU 17 HA -0.08 0.04 0.29 -0.75 4.29 3.78 1aiyA10 GLU 17 HB2 -0.19 0.19 0.13 -0.04 2.09 2.18 1aiyA10 GLU 17 HB3 -0.26 -0.01 -0.01 -0.04 1.99 1.68 1aiyA10 GLU 17 HG2 -0.10 0.01 0.02 -0.04 2.34 2.22 1aiyA10 GLU 17 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.22 1aiyA10 ASN 18 H -0.33 0.30 -0.12 -0.55 8.53 7.83 1aiyA10 ASN 18 HA -0.21 0.00 0.38 -0.75 4.76 4.18 1aiyA10 ASN 18 HB2 -0.92 0.07 0.10 -0.04 2.88 2.09 1aiyA10 ASN 18 HB3 -0.36 -0.06 0.03 -0.04 2.79 2.36 1aiyA10 ASN 18 HD21 -0.33 0.04 0.22 -0.04 7.03 6.92 1aiyA10 ASN 18 HD22 -0.22 -0.06 0.06 -0.04 7.74 7.48 1aiyA10 TYR 19 H -0.48 0.20 -0.52 -0.55 8.29 6.94 1aiyA10 TYR 19 HA -0.02 0.05 0.58 -0.75 4.56 4.42 1aiyA10 TYR 19 HB2 -0.01 0.05 0.18 -0.04 3.06 3.24 1aiyA10 TYR 19 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.97 1aiyA10 TYR 19 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 1aiyA10 TYR 19 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 1aiyA10 CYS 20 H 0.01 0.48 -0.36 -0.55 8.50 8.09 1aiyA10 CYS 20 HA 0.03 -0.06 0.60 -0.75 4.58 4.40 1aiyA10 CYS 20 HB2 -0.02 0.17 -0.20 -0.04 2.97 2.89 1aiyA10 CYS 20 HB3 -0.01 0.01 -0.05 -0.04 2.97 2.87 1aiyA10 ASN 21 H 0.01 0.06 0.03 -0.55 8.53 8.09 1aiyA10 ASN 21 HA 0.00 0.09 0.21 -0.75 4.76 4.32 1aiyA10 ASN 21 HB2 0.01 -0.01 0.11 -0.04 2.88 2.94 1aiyA10 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1aiyA10 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1aiyA10 ASN 21 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71