============================================================================= 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 13.994 33.737 37.818 -99.200 -91.000 TYR 19 0.840 14.615 40.139 29.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b2dA1 GLY 1 HA2 0.10 0.08 0.16 -0.51 4.01 3.84 1b2dA1 GLY 1 HA3 0.03 -0.05 0.20 -0.51 4.01 3.68 1b2dA1 ILE 2 H -0.10 0.18 0.10 -0.55 8.25 7.89 1b2dA1 ILE 2 HA -0.07 0.11 0.32 -0.75 4.18 3.79 1b2dA1 ILE 2 HB -1.07 0.07 0.10 -0.04 1.89 0.95 1b2dA1 ILE 2 HG12 -0.21 -0.04 -0.08 -0.04 1.49 1.12 1b2dA1 ILE 2 HG13 -0.34 0.02 0.02 -0.04 1.21 0.86 1b2dA1 ILE 2 HG23 -0.23 0.01 -0.02 -0.04 0.93 0.64 1b2dA1 ILE 2 HD13 -0.51 0.02 -0.01 -0.04 0.88 0.34 1b2dA1 VAL 3 H -0.06 0.13 -0.14 -0.55 8.24 7.61 1b2dA1 VAL 3 HA -0.04 0.09 0.48 -0.75 4.13 3.90 1b2dA1 VAL 3 HB -0.03 0.02 0.06 -0.04 2.12 2.14 1b2dA1 VAL 3 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 1b2dA1 VAL 3 HG23 -0.05 0.01 0.02 -0.04 0.95 0.90 1b2dA1 GLU 4 H -0.01 0.19 -0.26 -0.55 8.60 7.98 1b2dA1 GLU 4 HA 0.00 0.01 0.40 -0.75 4.29 3.94 1b2dA1 GLU 4 HB2 0.02 0.31 0.12 -0.04 2.09 2.49 1b2dA1 GLU 4 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.96 1b2dA1 GLU 4 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1b2dA1 GLU 4 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1b2dA1 GLN 5 H 0.02 0.36 -0.17 -0.55 8.47 8.13 1b2dA1 GLN 5 HA 0.03 0.12 0.50 -0.75 4.36 4.25 1b2dA1 GLN 5 HB2 0.08 -0.01 0.01 -0.04 2.15 2.18 1b2dA1 GLN 5 HB3 0.07 -0.05 -0.01 -0.04 2.02 1.99 1b2dA1 GLN 5 HG2 0.07 0.26 -0.00 -0.04 2.40 2.68 1b2dA1 GLN 5 HG3 0.10 -0.05 -0.06 -0.04 2.39 2.34 1b2dA1 GLN 5 HE21 0.03 -0.02 -0.09 -0.04 6.97 6.85 1b2dA1 GLN 5 HE22 0.04 0.08 -0.06 -0.04 7.69 7.71 1b2dA1 CYS 6 H -0.00 0.36 -0.12 -0.55 8.50 8.18 1b2dA1 CYS 6 HA 0.01 0.23 0.85 -0.75 4.58 4.92 1b2dA1 CYS 6 HB2 -0.03 0.15 0.08 -0.04 2.97 3.13 1b2dA1 CYS 6 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.90 1b2dA1 CYS 7 H -0.01 0.28 0.13 -0.55 8.50 8.35 1b2dA1 CYS 7 HA -0.01 0.15 0.90 -0.75 4.58 4.87 1b2dA1 CYS 7 HB2 -0.02 -0.08 0.08 -0.04 2.97 2.91 1b2dA1 CYS 7 HB3 -0.02 0.05 0.29 -0.04 2.97 3.26 1b2dA1 THR 8 H -0.00 0.50 0.22 -0.55 8.28 8.45 1b2dA1 THR 8 HA -0.00 0.03 0.44 -0.75 4.39 4.11 1b2dA1 THR 8 HB 0.00 -0.04 0.07 -0.04 4.32 4.31 1b2dA1 THR 8 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1b2dA1 SER 9 H 0.00 0.13 -0.37 -0.55 8.46 7.67 1b2dA1 SER 9 HA 0.00 0.12 0.75 -0.75 4.49 4.61 1b2dA1 SER 9 HB2 0.01 -0.10 0.11 -0.04 3.95 3.92 1b2dA1 SER 9 HB3 0.01 -0.05 -0.05 -0.04 3.93 3.79 1b2dA1 ILE 10 H 0.01 0.03 0.08 -0.55 8.25 7.82 1b2dA1 ILE 10 HA 0.01 0.07 0.52 -0.75 4.18 4.02 1b2dA1 ILE 10 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1b2dA1 ILE 10 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1b2dA1 ILE 10 HG13 0.00 -0.04 0.06 -0.04 1.21 1.20 1b2dA1 ILE 10 HG23 0.01 0.06 0.02 -0.04 0.93 0.97 1b2dA1 ILE 10 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1b2dA1 CYS 11 H 0.01 0.08 0.25 -0.55 8.50 8.29 1b2dA1 CYS 11 HA 0.03 0.22 0.59 -0.75 4.58 4.68 1b2dA1 CYS 11 HB2 0.01 0.23 0.27 -0.04 2.97 3.45 1b2dA1 CYS 11 HB3 0.02 -0.06 0.07 -0.04 2.97 2.96 1b2dA1 SER 12 H 0.06 0.25 0.21 -0.55 8.46 8.43 1b2dA1 SER 12 HA 0.04 0.17 0.57 -0.75 4.49 4.52 1b2dA1 SER 12 HB2 0.07 -0.07 0.14 -0.04 3.95 4.05 1b2dA1 SER 12 HB3 0.04 0.27 -0.13 -0.04 3.93 4.06 1b2dA1 LEU 13 H 0.06 0.24 0.16 -0.55 8.37 8.28 1b2dA1 LEU 13 HA 0.05 0.10 0.48 -0.75 4.35 4.23 1b2dA1 LEU 13 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 1b2dA1 LEU 13 HB3 0.06 -0.00 0.14 -0.04 1.64 1.79 1b2dA1 LEU 13 HG 0.02 0.02 -0.14 -0.04 1.64 1.49 1b2dA1 LEU 13 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1b2dA1 LEU 13 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1b2dA1 TYR 14 H 0.18 0.08 -0.12 -0.55 8.29 7.88 1b2dA1 TYR 14 HA 0.01 0.11 0.32 -0.75 4.56 4.24 1b2dA1 TYR 14 HB2 0.01 0.01 0.09 -0.04 3.06 3.12 1b2dA1 TYR 14 HB3 0.01 -0.03 0.04 -0.04 2.98 2.96 1b2dA1 TYR 14 HD2 0.00 -0.00 -0.24 -0.04 7.15 6.87 1b2dA1 TYR 14 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1b2dA1 GLN 15 H 0.21 0.05 -0.29 -0.55 8.47 7.89 1b2dA1 GLN 15 HA 0.17 0.12 0.47 -0.75 4.36 4.37 1b2dA1 GLN 15 HB2 0.14 -0.02 0.09 -0.04 2.15 2.31 1b2dA1 GLN 15 HB3 0.19 0.02 -0.06 -0.04 2.02 2.13 1b2dA1 GLN 15 HG2 0.17 -0.08 -0.03 -0.04 2.40 2.41 1b2dA1 GLN 15 HG3 0.11 0.11 -0.02 -0.04 2.39 2.54 1b2dA1 GLN 15 HE21 0.12 0.02 -0.03 -0.04 6.97 7.04 1b2dA1 GLN 15 HE22 0.21 -0.02 -0.04 -0.04 7.69 7.81 1b2dA1 LEU 16 H 0.10 0.43 -0.06 -0.55 8.37 8.30 1b2dA1 LEU 16 HA 0.19 0.04 0.42 -0.75 4.35 4.25 1b2dA1 LEU 16 HB2 0.06 0.03 0.20 -0.04 1.64 1.89 1b2dA1 LEU 16 HB3 0.06 -0.00 -0.01 -0.04 1.64 1.64 1b2dA1 LEU 16 HG 0.06 0.01 0.05 -0.04 1.64 1.72 1b2dA1 LEU 16 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1b2dA1 LEU 16 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1b2dA1 GLU 17 H 0.00 0.56 -0.15 -0.55 8.60 8.47 1b2dA1 GLU 17 HA -0.00 0.01 0.40 -0.75 4.29 3.94 1b2dA1 GLU 17 HB2 -0.12 0.12 0.08 -0.04 2.09 2.13 1b2dA1 GLU 17 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.92 1b2dA1 GLU 17 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1b2dA1 GLU 17 HG3 -0.02 0.08 0.06 -0.04 2.34 2.42 1b2dA1 ASN 18 H -0.07 0.31 -0.59 -0.55 8.53 7.63 1b2dA1 ASN 18 HA -0.21 0.04 0.45 -0.75 4.76 4.28 1b2dA1 ASN 18 HB2 -0.30 0.31 0.16 -0.04 2.88 3.01 1b2dA1 ASN 18 HB3 -0.53 -0.07 0.05 -0.04 2.79 2.20 1b2dA1 ASN 18 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.00 1b2dA1 ASN 18 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1b2dA1 TYR 19 H 0.05 0.43 -0.36 -0.55 8.29 7.86 1b2dA1 TYR 19 HA -0.01 0.18 0.87 -0.75 4.56 4.84 1b2dA1 TYR 19 HB2 -0.00 0.10 0.10 -0.04 3.06 3.22 1b2dA1 TYR 19 HB3 -0.00 -0.08 0.14 -0.04 2.98 3.00 1b2dA1 TYR 19 HD2 0.00 0.08 0.04 -0.04 7.15 7.23 1b2dA1 TYR 19 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1b2dA1 CYS 20 H 0.00 0.29 -0.21 -0.55 8.50 8.04 1b2dA1 CYS 20 HA 0.03 0.00 0.55 -0.75 4.58 4.41 1b2dA1 CYS 20 HB2 -0.02 0.13 0.06 -0.04 2.97 3.11 1b2dA1 CYS 20 HB3 0.00 -0.03 0.07 -0.04 2.97 2.97 1b2dA1 ASN 21 H 0.01 0.03 0.06 -0.55 8.53 8.08 1b2dA1 ASN 21 HA -0.00 0.22 0.39 -0.75 4.76 4.62 1b2dA1 ASN 21 HB2 0.00 -0.03 0.10 -0.04 2.88 2.92 1b2dA1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1b2dA1 ASN 21 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1b2dA1 ASN 21 HD22 0.01 -0.03 0.03 -0.04 7.74 7.72