============================================================================= 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 -19.935 14.209 3.651 -99.200 -91.000 TYR 19 0.840 -7.812 17.333 6.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA13 GLY 1 HA2 -0.05 -0.00 0.14 -0.51 4.01 3.59 2aiyA13 GLY 1 HA3 -0.03 -0.10 0.12 -0.51 4.01 3.49 2aiyA13 ILE 2 H -0.12 0.11 0.07 -0.55 8.25 7.76 2aiyA13 ILE 2 HA -0.06 0.21 0.52 -0.75 4.18 4.11 2aiyA13 ILE 2 HB -0.56 0.09 0.05 -0.04 1.89 1.42 2aiyA13 ILE 2 HG12 -0.04 -0.07 -0.16 -0.04 1.49 1.18 2aiyA13 ILE 2 HG13 -0.01 0.02 0.03 -0.04 1.21 1.22 2aiyA13 ILE 2 HG23 -0.15 0.01 0.04 -0.04 0.93 0.79 2aiyA13 ILE 2 HD13 -0.09 0.02 -0.01 -0.04 0.88 0.75 2aiyA13 VAL 3 H -0.05 0.08 -0.03 -0.55 8.24 7.69 2aiyA13 VAL 3 HA -0.01 0.07 0.43 -0.75 4.13 3.86 2aiyA13 VAL 3 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 2aiyA13 VAL 3 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.87 2aiyA13 VAL 3 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 2aiyA13 GLU 4 H -0.01 0.12 -0.22 -0.55 8.60 7.94 2aiyA13 GLU 4 HA 0.00 0.09 0.40 -0.75 4.29 4.03 2aiyA13 GLU 4 HB2 -0.00 0.06 0.10 -0.04 2.09 2.21 2aiyA13 GLU 4 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 2aiyA13 GLU 4 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 2aiyA13 GLU 4 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2aiyA13 GLN 5 H 0.02 0.36 -0.27 -0.55 8.47 8.03 2aiyA13 GLN 5 HA 0.03 0.07 0.36 -0.75 4.36 4.06 2aiyA13 GLN 5 HB2 0.04 0.28 -0.04 -0.04 2.15 2.38 2aiyA13 GLN 5 HB3 0.05 0.05 -0.13 -0.04 2.02 1.95 2aiyA13 GLN 5 HG2 0.07 -0.10 -0.27 -0.04 2.40 2.06 2aiyA13 GLN 5 HG3 0.05 -0.02 0.02 -0.04 2.39 2.40 2aiyA13 GLN 5 HE21 0.18 -0.09 -0.11 -0.04 6.97 6.91 2aiyA13 GLN 5 HE22 0.30 0.03 -0.07 -0.04 7.69 7.91 2aiyA13 CYS 6 H 0.03 0.56 0.14 -0.55 8.50 8.69 2aiyA13 CYS 6 HA 0.04 0.06 0.75 -0.75 4.58 4.68 2aiyA13 CYS 6 HB2 0.03 0.13 0.22 -0.04 2.97 3.31 2aiyA13 CYS 6 HB3 0.04 -0.05 0.12 -0.04 2.97 3.04 2aiyA13 CYS 7 H 0.01 0.57 0.30 -0.55 8.50 8.84 2aiyA13 CYS 7 HA 0.01 0.16 0.70 -0.75 4.58 4.70 2aiyA13 CYS 7 HB2 0.00 0.07 0.11 -0.04 2.97 3.12 2aiyA13 CYS 7 HB3 0.01 0.02 0.19 -0.04 2.97 3.14 2aiyA13 THR 8 H 0.02 -0.04 -0.93 -0.55 8.28 6.79 2aiyA13 THR 8 HA 0.01 0.22 0.80 -0.75 4.39 4.66 2aiyA13 THR 8 HB 0.02 0.09 -0.13 -0.04 4.32 4.25 2aiyA13 THR 8 HG23 0.01 0.01 -0.10 -0.04 1.22 1.11 2aiyA13 SER 9 H 0.02 0.06 -0.09 -0.55 8.46 7.90 2aiyA13 SER 9 HA 0.01 0.12 0.48 -0.75 4.49 4.34 2aiyA13 SER 9 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 2aiyA13 SER 9 HB3 0.01 0.08 -0.05 -0.04 3.93 3.93 2aiyA13 ILE 10 H 0.02 0.03 0.04 -0.55 8.25 7.79 2aiyA13 ILE 10 HA 0.02 0.11 0.58 -0.75 4.18 4.14 2aiyA13 ILE 10 HB 0.02 0.22 0.01 -0.04 1.89 2.09 2aiyA13 ILE 10 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 2aiyA13 ILE 10 HG13 0.02 0.02 0.07 -0.04 1.21 1.28 2aiyA13 ILE 10 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 2aiyA13 ILE 10 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.59 2aiyA13 CYS 11 H 0.04 0.07 0.23 -0.55 8.50 8.29 2aiyA13 CYS 11 HA 0.04 0.13 0.59 -0.75 4.58 4.59 2aiyA13 CYS 11 HB2 0.07 -0.03 0.08 -0.04 2.97 3.05 2aiyA13 CYS 11 HB3 0.06 0.03 -0.05 -0.04 2.97 2.97 2aiyA13 SER 12 H 0.03 0.13 0.17 -0.55 8.46 8.24 2aiyA13 SER 12 HA 0.04 0.18 0.53 -0.75 4.49 4.48 2aiyA13 SER 12 HB2 0.04 -0.08 0.11 -0.04 3.95 3.98 2aiyA13 SER 12 HB3 0.05 -0.03 0.14 -0.04 3.93 4.04 2aiyA13 LEU 13 H 0.08 0.21 0.19 -0.55 8.37 8.30 2aiyA13 LEU 13 HA 0.02 0.14 0.38 -0.75 4.35 4.14 2aiyA13 LEU 13 HB2 0.06 0.06 0.17 -0.04 1.64 1.90 2aiyA13 LEU 13 HB3 0.17 -0.04 0.12 -0.04 1.64 1.85 2aiyA13 LEU 13 HG -0.03 0.02 0.05 -0.04 1.64 1.64 2aiyA13 LEU 13 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2aiyA13 LEU 13 HD23 -0.22 -0.00 -0.16 -0.04 0.89 0.47 2aiyA13 TYR 14 H 0.36 0.12 -0.10 -0.55 8.29 8.11 2aiyA13 TYR 14 HA -0.05 0.12 0.42 -0.75 4.56 4.29 2aiyA13 TYR 14 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 2aiyA13 TYR 14 HB3 -0.04 0.07 0.04 -0.04 2.98 3.00 2aiyA13 TYR 14 HD2 -0.02 -0.06 0.04 -0.04 7.15 7.07 2aiyA13 TYR 14 HE2 -0.01 0.02 0.01 -0.04 6.85 6.82 2aiyA13 GLN 15 H 0.05 0.16 -0.57 -0.55 8.47 7.55 2aiyA13 GLN 15 HA -0.10 0.12 0.47 -0.75 4.36 4.10 2aiyA13 GLN 15 HB2 -0.01 0.17 0.07 -0.04 2.15 2.33 2aiyA13 GLN 15 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 2aiyA13 GLN 15 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.41 2aiyA13 GLN 15 HG3 0.02 -0.13 0.01 -0.04 2.39 2.25 2aiyA13 GLN 15 HE21 0.01 0.09 0.04 -0.04 6.97 7.08 2aiyA13 GLN 15 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 2aiyA13 LEU 16 H -0.08 0.34 -0.28 -0.55 8.37 7.81 2aiyA13 LEU 16 HA -0.26 0.09 0.49 -0.75 4.35 3.91 2aiyA13 LEU 16 HB2 -0.04 0.17 0.10 -0.04 1.64 1.83 2aiyA13 LEU 16 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 2aiyA13 LEU 16 HG 0.01 0.19 -0.12 -0.04 1.64 1.68 2aiyA13 LEU 16 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2aiyA13 LEU 16 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 2aiyA13 GLU 17 H -0.14 0.24 -0.35 -0.55 8.60 7.81 2aiyA13 GLU 17 HA -0.09 0.05 0.36 -0.75 4.29 3.86 2aiyA13 GLU 17 HB2 -0.11 0.18 0.05 -0.04 2.09 2.16 2aiyA13 GLU 17 HB3 -0.11 -0.02 0.07 -0.04 1.99 1.90 2aiyA13 GLU 17 HG2 -0.17 -0.02 0.01 -0.04 2.34 2.13 2aiyA13 GLU 17 HG3 -0.19 0.10 0.12 -0.04 2.34 2.33 2aiyA13 ASN 18 H -0.30 0.23 -0.65 -0.55 8.53 7.26 2aiyA13 ASN 18 HA -0.07 0.10 0.54 -0.75 4.76 4.58 2aiyA13 ASN 18 HB2 -0.43 0.13 0.00 -0.04 2.88 2.53 2aiyA13 ASN 18 HB3 -0.07 -0.03 0.12 -0.04 2.79 2.78 2aiyA13 ASN 18 HD21 -0.24 0.15 0.11 -0.04 7.03 7.01 2aiyA13 ASN 18 HD22 -0.08 -0.05 0.03 -0.04 7.74 7.61 2aiyA13 TYR 19 H -0.15 0.42 -0.50 -0.55 8.29 7.51 2aiyA13 TYR 19 HA -0.00 0.17 0.78 -0.75 4.56 4.75 2aiyA13 TYR 19 HB2 -0.00 0.13 0.11 -0.04 3.06 3.26 2aiyA13 TYR 19 HB3 -0.00 -0.08 0.15 -0.04 2.98 3.01 2aiyA13 TYR 19 HD2 0.00 0.08 -0.16 -0.04 7.15 7.03 2aiyA13 TYR 19 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.69 2aiyA13 CYS 20 H 0.04 0.19 -0.40 -0.55 8.50 7.78 2aiyA13 CYS 20 HA 0.04 0.07 0.59 -0.75 4.58 4.53 2aiyA13 CYS 20 HB2 -0.00 0.10 0.06 -0.04 2.97 3.08 2aiyA13 CYS 20 HB3 0.00 -0.01 0.04 -0.04 2.97 2.96 2aiyA13 ASN 21 H 0.02 0.16 0.06 -0.55 8.53 8.22 2aiyA13 ASN 21 HA 0.02 0.28 0.70 -0.75 4.76 5.00 2aiyA13 ASN 21 HB2 0.02 0.07 -0.08 -0.04 2.88 2.84 2aiyA13 ASN 21 HB3 0.01 -0.02 0.07 -0.04 2.79 2.82 2aiyA13 ASN 21 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2aiyA13 ASN 21 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69