============================================================================= 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 -19.563 16.139 5.269 -99.200 -91.000 TYR 19 0.840 -6.771 17.914 7.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA16 GLY 1 HA2 0.02 -0.02 0.17 -0.51 4.01 3.67 2aiyA16 GLY 1 HA3 0.02 -0.11 0.18 -0.51 4.01 3.59 2aiyA16 ILE 2 H -0.03 -0.21 0.17 -0.55 8.25 7.63 2aiyA16 ILE 2 HA -0.02 0.14 0.44 -0.75 4.18 3.98 2aiyA16 ILE 2 HB -0.56 0.29 -0.08 -0.04 1.89 1.50 2aiyA16 ILE 2 HG12 -0.19 -0.07 -0.10 -0.04 1.49 1.08 2aiyA16 ILE 2 HG13 -0.24 0.00 0.08 -0.04 1.21 1.01 2aiyA16 ILE 2 HG23 -0.22 0.00 -0.13 -0.04 0.93 0.54 2aiyA16 ILE 2 HD13 -0.63 0.02 -0.03 -0.04 0.88 0.20 2aiyA16 VAL 3 H -0.05 -0.01 0.19 -0.55 8.24 7.82 2aiyA16 VAL 3 HA -0.04 0.17 0.45 -0.75 4.13 3.95 2aiyA16 VAL 3 HB -0.02 -0.15 0.24 -0.04 2.12 2.15 2aiyA16 VAL 3 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.91 2aiyA16 VAL 3 HG23 -0.04 0.03 0.09 -0.04 0.95 0.99 2aiyA16 GLU 4 H -0.01 0.13 0.07 -0.55 8.60 8.24 2aiyA16 GLU 4 HA -0.00 0.13 0.31 -0.75 4.29 3.98 2aiyA16 GLU 4 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2aiyA16 GLU 4 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 2aiyA16 GLU 4 HG2 0.01 0.04 -0.18 -0.04 2.34 2.16 2aiyA16 GLU 4 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2aiyA16 GLN 5 H 0.00 -0.09 -0.60 -0.55 8.47 7.24 2aiyA16 GLN 5 HA 0.02 0.11 0.29 -0.75 4.36 4.03 2aiyA16 GLN 5 HB2 0.04 0.01 -0.12 -0.04 2.15 2.04 2aiyA16 GLN 5 HB3 0.03 -0.07 -0.13 -0.04 2.02 1.80 2aiyA16 GLN 5 HG2 0.06 -0.00 -0.36 -0.04 2.40 2.05 2aiyA16 GLN 5 HG3 0.05 -0.00 -0.07 -0.04 2.39 2.33 2aiyA16 GLN 5 HE21 0.16 -0.08 -0.10 -0.04 6.97 6.91 2aiyA16 GLN 5 HE22 0.33 0.11 -0.01 -0.04 7.69 8.09 2aiyA16 CYS 6 H -0.00 0.58 -0.13 -0.55 8.50 8.39 2aiyA16 CYS 6 HA 0.02 0.13 0.77 -0.75 4.58 4.75 2aiyA16 CYS 6 HB2 -0.02 0.18 0.15 -0.04 2.97 3.24 2aiyA16 CYS 6 HB3 0.01 -0.11 0.12 -0.04 2.97 2.94 2aiyA16 CYS 7 H -0.01 0.74 0.14 -0.55 8.50 8.82 2aiyA16 CYS 7 HA -0.01 0.07 0.51 -0.75 4.58 4.41 2aiyA16 CYS 7 HB2 -0.02 -0.04 0.14 -0.04 2.97 3.02 2aiyA16 CYS 7 HB3 -0.01 -0.01 -0.03 -0.04 2.97 2.88 2aiyA16 THR 8 H 0.00 0.07 -0.77 -0.55 8.28 7.04 2aiyA16 THR 8 HA 0.00 0.10 0.60 -0.75 4.39 4.33 2aiyA16 THR 8 HB 0.00 0.18 0.09 -0.04 4.32 4.55 2aiyA16 THR 8 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2aiyA16 SER 9 H 0.01 0.05 -0.13 -0.55 8.46 7.84 2aiyA16 SER 9 HA 0.01 0.10 0.40 -0.75 4.49 4.24 2aiyA16 SER 9 HB2 0.01 -0.03 0.20 -0.04 3.95 4.09 2aiyA16 SER 9 HB3 0.01 0.11 -0.03 -0.04 3.93 3.98 2aiyA16 ILE 10 H 0.01 0.28 0.09 -0.55 8.25 8.08 2aiyA16 ILE 10 HA 0.01 0.04 0.52 -0.75 4.18 4.01 2aiyA16 ILE 10 HB 0.01 0.19 -0.14 -0.04 1.89 1.91 2aiyA16 ILE 10 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 2aiyA16 ILE 10 HG13 0.01 -0.01 0.07 -0.04 1.21 1.23 2aiyA16 ILE 10 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2aiyA16 ILE 10 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.69 2aiyA16 CYS 11 H 0.03 0.08 0.20 -0.55 8.50 8.26 2aiyA16 CYS 11 HA 0.04 0.15 0.70 -0.75 4.58 4.72 2aiyA16 CYS 11 HB2 0.07 0.00 0.05 -0.04 2.97 3.05 2aiyA16 CYS 11 HB3 0.08 -0.05 0.03 -0.04 2.97 3.00 2aiyA16 SER 12 H 0.05 0.10 0.15 -0.55 8.46 8.22 2aiyA16 SER 12 HA 0.05 0.20 0.48 -0.75 4.49 4.47 2aiyA16 SER 12 HB2 0.06 -0.06 0.10 -0.04 3.95 4.01 2aiyA16 SER 12 HB3 0.07 -0.06 0.17 -0.04 3.93 4.07 2aiyA16 LEU 13 H 0.10 0.19 0.18 -0.55 8.37 8.29 2aiyA16 LEU 13 HA 0.05 0.16 0.41 -0.75 4.35 4.21 2aiyA16 LEU 13 HB2 0.08 0.06 0.17 -0.04 1.64 1.91 2aiyA16 LEU 13 HB3 0.19 -0.06 0.16 -0.04 1.64 1.89 2aiyA16 LEU 13 HG -0.01 0.03 0.04 -0.04 1.64 1.65 2aiyA16 LEU 13 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 2aiyA16 LEU 13 HD23 -0.19 0.01 -0.25 -0.04 0.89 0.42 2aiyA16 TYR 14 H 0.37 0.12 -0.03 -0.55 8.29 8.20 2aiyA16 TYR 14 HA -0.01 0.12 0.41 -0.75 4.56 4.33 2aiyA16 TYR 14 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.04 2aiyA16 TYR 14 HB3 -0.02 0.08 0.01 -0.04 2.98 3.02 2aiyA16 TYR 14 HD2 -0.01 -0.06 0.04 -0.04 7.15 7.09 2aiyA16 TYR 14 HE2 -0.00 0.02 0.01 -0.04 6.85 6.83 2aiyA16 GLN 15 H 0.12 0.03 -0.65 -0.55 8.47 7.43 2aiyA16 GLN 15 HA 0.03 0.10 0.39 -0.75 4.36 4.12 2aiyA16 GLN 15 HB2 0.07 -0.11 0.08 -0.04 2.15 2.14 2aiyA16 GLN 15 HB3 0.09 0.24 0.01 -0.04 2.02 2.31 2aiyA16 GLN 15 HG2 0.09 -0.04 -0.02 -0.04 2.40 2.40 2aiyA16 GLN 15 HG3 0.13 0.06 -0.08 -0.04 2.39 2.45 2aiyA16 GLN 15 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 2aiyA16 GLN 15 HE22 0.09 0.04 -0.01 -0.04 7.69 7.77 2aiyA16 LEU 16 H 0.07 0.37 -0.26 -0.55 8.37 8.01 2aiyA16 LEU 16 HA 0.31 0.08 0.45 -0.75 4.35 4.43 2aiyA16 LEU 16 HB2 0.05 0.14 0.11 -0.04 1.64 1.90 2aiyA16 LEU 16 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 2aiyA16 LEU 16 HG 0.08 0.22 -0.03 -0.04 1.64 1.86 2aiyA16 LEU 16 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2aiyA16 LEU 16 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.89 2aiyA16 GLU 17 H -0.01 0.26 -0.30 -0.55 8.60 8.00 2aiyA16 GLU 17 HA -0.03 0.03 0.36 -0.75 4.29 3.90 2aiyA16 GLU 17 HB2 -0.14 -0.03 0.11 -0.04 2.09 1.99 2aiyA16 GLU 17 HB3 -0.08 0.17 0.08 -0.04 1.99 2.11 2aiyA16 GLU 17 HG2 -0.07 0.03 0.00 -0.04 2.34 2.26 2aiyA16 GLU 17 HG3 -0.09 -0.02 0.06 -0.04 2.34 2.25 2aiyA16 ASN 18 H -0.16 0.27 -0.64 -0.55 8.53 7.46 2aiyA16 ASN 18 HA -0.17 0.04 0.39 -0.75 4.76 4.26 2aiyA16 ASN 18 HB2 -0.72 0.20 0.07 -0.04 2.88 2.39 2aiyA16 ASN 18 HB3 -0.42 -0.03 0.09 -0.04 2.79 2.39 2aiyA16 ASN 18 HD21 -0.16 0.30 0.21 -0.04 7.03 7.34 2aiyA16 ASN 18 HD22 -0.05 -0.12 0.03 -0.04 7.74 7.55 2aiyA16 TYR 19 H -0.11 0.43 -0.55 -0.55 8.29 7.51 2aiyA16 TYR 19 HA -0.00 0.17 0.81 -0.75 4.56 4.78 2aiyA16 TYR 19 HB2 -0.00 0.08 0.08 -0.04 3.06 3.18 2aiyA16 TYR 19 HB3 -0.00 -0.08 0.14 -0.04 2.98 3.00 2aiyA16 TYR 19 HD2 0.00 0.01 0.04 -0.04 7.15 7.16 2aiyA16 TYR 19 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2aiyA16 CYS 20 H -0.01 0.39 -0.33 -0.55 8.50 8.01 2aiyA16 CYS 20 HA 0.03 0.03 0.61 -0.75 4.58 4.50 2aiyA16 CYS 20 HB2 -0.02 0.32 0.21 -0.04 2.97 3.44 2aiyA16 CYS 20 HB3 -0.01 0.09 -0.00 -0.04 2.97 3.01 2aiyA16 ASN 21 H 0.01 0.05 0.06 -0.55 8.53 8.11 2aiyA16 ASN 21 HA 0.01 0.20 0.38 -0.75 4.76 4.60 2aiyA16 ASN 21 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 2aiyA16 ASN 21 HB3 0.00 -0.02 0.09 -0.04 2.79 2.83 2aiyA16 ASN 21 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2aiyA16 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71