============================================================================= 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 13.833 33.670 37.689 -99.200 -91.000 TYR 19 0.840 14.560 40.151 28.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b2fA1 GLY 1 HA2 0.10 0.07 0.16 -0.51 4.01 3.84 1b2fA1 GLY 1 HA3 0.02 -0.05 0.19 -0.51 4.01 3.67 1b2fA1 ILE 2 H -0.12 0.18 0.10 -0.55 8.25 7.87 1b2fA1 ILE 2 HA -0.05 0.12 0.33 -0.75 4.18 3.82 1b2fA1 ILE 2 HB -1.12 0.08 0.10 -0.04 1.89 0.91 1b2fA1 ILE 2 HG12 -0.18 -0.04 -0.11 -0.04 1.49 1.11 1b2fA1 ILE 2 HG13 -0.27 0.02 0.01 -0.04 1.21 0.94 1b2fA1 ILE 2 HG23 -0.24 0.01 -0.01 -0.04 0.93 0.65 1b2fA1 ILE 2 HD13 -0.41 0.02 -0.02 -0.04 0.88 0.43 1b2fA1 VAL 3 H -0.07 0.12 -0.13 -0.55 8.24 7.61 1b2fA1 VAL 3 HA -0.04 0.08 0.44 -0.75 4.13 3.86 1b2fA1 VAL 3 HB -0.02 0.03 0.06 -0.04 2.12 2.14 1b2fA1 VAL 3 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1b2fA1 VAL 3 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 1b2fA1 GLU 4 H -0.00 0.19 -0.25 -0.55 8.60 7.99 1b2fA1 GLU 4 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1b2fA1 GLU 4 HB2 0.02 0.26 0.09 -0.04 2.09 2.42 1b2fA1 GLU 4 HB3 0.01 0.01 -0.03 -0.04 1.99 1.95 1b2fA1 GLU 4 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1b2fA1 GLU 4 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1b2fA1 GLN 5 H 0.02 0.37 -0.21 -0.55 8.47 8.10 1b2fA1 GLN 5 HA 0.03 0.12 0.49 -0.75 4.36 4.25 1b2fA1 GLN 5 HB2 0.09 -0.00 0.01 -0.04 2.15 2.21 1b2fA1 GLN 5 HB3 0.07 -0.06 0.01 -0.04 2.02 2.00 1b2fA1 GLN 5 HG2 0.07 0.28 0.00 -0.04 2.40 2.72 1b2fA1 GLN 5 HG3 0.10 -0.06 -0.05 -0.04 2.39 2.34 1b2fA1 GLN 5 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.85 1b2fA1 GLN 5 HE22 0.04 0.08 -0.05 -0.04 7.69 7.72 1b2fA1 CYS 6 H 0.00 0.29 -0.13 -0.55 8.50 8.11 1b2fA1 CYS 6 HA 0.02 0.25 0.86 -0.75 4.58 4.95 1b2fA1 CYS 6 HB2 -0.02 0.12 0.06 -0.04 2.97 3.10 1b2fA1 CYS 6 HB3 0.00 -0.05 0.02 -0.04 2.97 2.91 1b2fA1 CYS 7 H -0.01 0.30 0.16 -0.55 8.50 8.40 1b2fA1 CYS 7 HA -0.01 0.15 0.90 -0.75 4.58 4.86 1b2fA1 CYS 7 HB2 -0.02 -0.08 0.09 -0.04 2.97 2.92 1b2fA1 CYS 7 HB3 -0.01 0.07 0.30 -0.04 2.97 3.29 1b2fA1 THR 8 H -0.00 0.46 0.22 -0.55 8.28 8.41 1b2fA1 THR 8 HA -0.00 0.03 0.42 -0.75 4.39 4.09 1b2fA1 THR 8 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 1b2fA1 THR 8 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1b2fA1 SER 9 H 0.01 0.10 -0.50 -0.55 8.46 7.52 1b2fA1 SER 9 HA 0.00 0.11 0.67 -0.75 4.49 4.53 1b2fA1 SER 9 HB2 0.01 -0.11 0.11 -0.04 3.95 3.92 1b2fA1 SER 9 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.77 1b2fA1 ILE 10 H 0.01 0.04 0.08 -0.55 8.25 7.83 1b2fA1 ILE 10 HA 0.01 0.06 0.54 -0.75 4.18 4.04 1b2fA1 ILE 10 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1b2fA1 ILE 10 HG12 0.01 0.03 0.02 -0.04 1.49 1.51 1b2fA1 ILE 10 HG13 0.00 -0.04 0.07 -0.04 1.21 1.20 1b2fA1 ILE 10 HG23 0.01 0.06 0.01 -0.04 0.93 0.97 1b2fA1 ILE 10 HD13 0.00 -0.01 0.03 -0.04 0.88 0.87 1b2fA1 CYS 11 H 0.02 0.07 0.26 -0.55 8.50 8.30 1b2fA1 CYS 11 HA 0.04 0.23 0.58 -0.75 4.58 4.67 1b2fA1 CYS 11 HB2 0.02 0.21 0.26 -0.04 2.97 3.42 1b2fA1 CYS 11 HB3 0.02 -0.06 0.06 -0.04 2.97 2.95 1b2fA1 SER 12 H 0.06 0.26 0.22 -0.55 8.46 8.46 1b2fA1 SER 12 HA 0.04 0.17 0.59 -0.75 4.49 4.54 1b2fA1 SER 12 HB2 0.06 -0.06 0.15 -0.04 3.95 4.06 1b2fA1 SER 12 HB3 0.04 0.26 -0.13 -0.04 3.93 4.06 1b2fA1 LEU 13 H 0.06 0.24 0.16 -0.55 8.37 8.28 1b2fA1 LEU 13 HA 0.05 0.10 0.50 -0.75 4.35 4.24 1b2fA1 LEU 13 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 1b2fA1 LEU 13 HB3 0.06 -0.00 0.12 -0.04 1.64 1.78 1b2fA1 LEU 13 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 1b2fA1 LEU 13 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1b2fA1 LEU 13 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 1b2fA1 TYR 14 H 0.18 0.08 -0.14 -0.55 8.29 7.86 1b2fA1 TYR 14 HA 0.00 0.11 0.34 -0.75 4.56 4.25 1b2fA1 TYR 14 HB2 0.00 0.00 0.09 -0.04 3.06 3.11 1b2fA1 TYR 14 HB3 0.01 -0.03 0.04 -0.04 2.98 2.95 1b2fA1 TYR 14 HD2 -0.00 -0.00 -0.21 -0.04 7.15 6.89 1b2fA1 TYR 14 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1b2fA1 GLN 15 H 0.20 0.05 -0.28 -0.55 8.47 7.89 1b2fA1 GLN 15 HA 0.15 0.11 0.43 -0.75 4.36 4.30 1b2fA1 GLN 15 HB2 0.13 -0.02 0.11 -0.04 2.15 2.33 1b2fA1 GLN 15 HB3 0.18 0.03 -0.05 -0.04 2.02 2.14 1b2fA1 GLN 15 HG2 0.16 -0.09 -0.02 -0.04 2.40 2.41 1b2fA1 GLN 15 HG3 0.10 0.11 -0.02 -0.04 2.39 2.55 1b2fA1 GLN 15 HE21 0.11 0.02 -0.03 -0.04 6.97 7.02 1b2fA1 GLN 15 HE22 0.19 -0.01 -0.04 -0.04 7.69 7.79 1b2fA1 LEU 16 H 0.10 0.41 -0.05 -0.55 8.37 8.29 1b2fA1 LEU 16 HA 0.19 0.04 0.41 -0.75 4.35 4.23 1b2fA1 LEU 16 HB2 0.05 0.02 0.18 -0.04 1.64 1.86 1b2fA1 LEU 16 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1b2fA1 LEU 16 HG 0.06 0.02 0.05 -0.04 1.64 1.73 1b2fA1 LEU 16 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1b2fA1 LEU 16 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 1b2fA1 GLU 17 H 0.00 0.56 -0.16 -0.55 8.60 8.45 1b2fA1 GLU 17 HA -0.01 0.01 0.42 -0.75 4.29 3.95 1b2fA1 GLU 17 HB2 -0.12 0.13 0.10 -0.04 2.09 2.15 1b2fA1 GLU 17 HB3 -0.09 -0.01 0.06 -0.04 1.99 1.90 1b2fA1 GLU 17 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1b2fA1 GLU 17 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 1b2fA1 ASN 18 H -0.10 0.32 -0.55 -0.55 8.53 7.66 1b2fA1 ASN 18 HA -0.21 0.04 0.47 -0.75 4.76 4.30 1b2fA1 ASN 18 HB2 -0.34 0.28 0.15 -0.04 2.88 2.92 1b2fA1 ASN 18 HB3 -0.49 -0.07 0.06 -0.04 2.79 2.25 1b2fA1 ASN 18 HD21 0.10 -0.07 -0.04 -0.04 7.03 6.99 1b2fA1 ASN 18 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 1b2fA1 TYR 19 H 0.02 0.46 -0.37 -0.55 8.29 7.85 1b2fA1 TYR 19 HA -0.01 0.18 0.89 -0.75 4.56 4.86 1b2fA1 TYR 19 HB2 -0.00 0.10 0.11 -0.04 3.06 3.23 1b2fA1 TYR 19 HB3 -0.00 -0.08 0.15 -0.04 2.98 3.01 1b2fA1 TYR 19 HD2 0.00 0.07 0.03 -0.04 7.15 7.21 1b2fA1 TYR 19 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1b2fA1 CYS 20 H -0.00 0.31 -0.22 -0.55 8.50 8.04 1b2fA1 CYS 20 HA 0.03 0.01 0.58 -0.75 4.58 4.45 1b2fA1 CYS 20 HB2 -0.02 0.13 0.07 -0.04 2.97 3.10 1b2fA1 CYS 20 HB3 -0.00 -0.02 0.07 -0.04 2.97 2.97 1b2fA1 ASN 21 H 0.01 0.03 0.06 -0.55 8.53 8.08 1b2fA1 ASN 21 HA -0.00 0.22 0.41 -0.75 4.76 4.64 1b2fA1 ASN 21 HB2 0.00 -0.03 0.10 -0.04 2.88 2.92 1b2fA1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1b2fA1 ASN 21 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1b2fA1 ASN 21 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71