============================================================================= 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 13.470 34.258 37.331 -99.200 -91.000 TYR 19 0.840 14.530 40.165 28.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b2gA1 GLY 1 HA2 0.09 0.07 0.17 -0.51 4.01 3.83 1b2gA1 GLY 1 HA3 0.02 -0.05 0.18 -0.51 4.01 3.65 1b2gA1 ILE 2 H -0.11 0.18 0.10 -0.55 8.25 7.87 1b2gA1 ILE 2 HA -0.06 0.12 0.32 -0.75 4.18 3.81 1b2gA1 ILE 2 HB -1.05 0.08 0.09 -0.04 1.89 0.97 1b2gA1 ILE 2 HG12 -0.17 -0.05 -0.10 -0.04 1.49 1.14 1b2gA1 ILE 2 HG13 -0.22 0.01 0.01 -0.04 1.21 0.97 1b2gA1 ILE 2 HG23 -0.25 0.01 -0.01 -0.04 0.93 0.64 1b2gA1 ILE 2 HD13 -0.41 0.02 -0.02 -0.04 0.88 0.43 1b2gA1 VAL 3 H -0.06 0.11 -0.17 -0.55 8.24 7.57 1b2gA1 VAL 3 HA -0.04 0.09 0.44 -0.75 4.13 3.86 1b2gA1 VAL 3 HB -0.02 0.01 0.07 -0.04 2.12 2.14 1b2gA1 VAL 3 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.84 1b2gA1 VAL 3 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 1b2gA1 GLU 4 H -0.01 0.18 -0.22 -0.55 8.60 8.02 1b2gA1 GLU 4 HA 0.00 0.01 0.39 -0.75 4.29 3.93 1b2gA1 GLU 4 HB2 0.02 0.26 0.09 -0.04 2.09 2.41 1b2gA1 GLU 4 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 1b2gA1 GLU 4 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 1b2gA1 GLU 4 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1b2gA1 GLN 5 H 0.02 0.32 -0.29 -0.55 8.47 7.97 1b2gA1 GLN 5 HA 0.02 0.14 0.56 -0.75 4.36 4.33 1b2gA1 GLN 5 HB2 0.07 -0.01 0.00 -0.04 2.15 2.17 1b2gA1 GLN 5 HB3 0.07 -0.05 -0.00 -0.04 2.02 1.99 1b2gA1 GLN 5 HG2 0.06 0.24 -0.03 -0.04 2.40 2.63 1b2gA1 GLN 5 HG3 0.09 -0.05 -0.06 -0.04 2.39 2.32 1b2gA1 GLN 5 HE21 0.02 -0.02 -0.10 -0.04 6.97 6.84 1b2gA1 GLN 5 HE22 0.04 0.07 -0.08 -0.04 7.69 7.67 1b2gA1 CYS 6 H -0.00 0.35 -0.08 -0.55 8.50 8.21 1b2gA1 CYS 6 HA 0.01 0.24 0.90 -0.75 4.58 4.98 1b2gA1 CYS 6 HB2 -0.03 0.14 0.07 -0.04 2.97 3.11 1b2gA1 CYS 6 HB3 -0.01 -0.05 0.06 -0.04 2.97 2.93 1b2gA1 CYS 7 H -0.01 0.33 0.15 -0.55 8.50 8.42 1b2gA1 CYS 7 HA -0.01 0.15 0.91 -0.75 4.58 4.88 1b2gA1 CYS 7 HB2 -0.02 -0.07 0.07 -0.04 2.97 2.91 1b2gA1 CYS 7 HB3 -0.02 0.09 0.30 -0.04 2.97 3.31 1b2gA1 THR 8 H -0.00 0.42 0.20 -0.55 8.28 8.35 1b2gA1 THR 8 HA -0.00 0.06 0.46 -0.75 4.39 4.16 1b2gA1 THR 8 HB -0.00 -0.02 0.10 -0.04 4.32 4.37 1b2gA1 THR 8 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 1b2gA1 SER 9 H 0.00 0.12 -0.52 -0.55 8.46 7.51 1b2gA1 SER 9 HA 0.00 0.09 0.59 -0.75 4.49 4.42 1b2gA1 SER 9 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 1b2gA1 SER 9 HB3 0.01 -0.01 -0.12 -0.04 3.93 3.77 1b2gA1 ILE 10 H 0.01 0.05 0.07 -0.55 8.25 7.82 1b2gA1 ILE 10 HA 0.01 0.06 0.52 -0.75 4.18 4.02 1b2gA1 ILE 10 HB 0.01 -0.04 0.15 -0.04 1.89 1.96 1b2gA1 ILE 10 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 1b2gA1 ILE 10 HG13 0.00 -0.04 0.04 -0.04 1.21 1.17 1b2gA1 ILE 10 HG23 0.01 0.05 -0.01 -0.04 0.93 0.94 1b2gA1 ILE 10 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1b2gA1 CYS 11 H 0.01 0.09 0.26 -0.55 8.50 8.32 1b2gA1 CYS 11 HA 0.03 0.23 0.59 -0.75 4.58 4.68 1b2gA1 CYS 11 HB2 0.01 0.23 0.29 -0.04 2.97 3.46 1b2gA1 CYS 11 HB3 0.02 -0.06 0.08 -0.04 2.97 2.97 1b2gA1 SER 12 H 0.06 0.24 0.23 -0.55 8.46 8.45 1b2gA1 SER 12 HA 0.04 0.17 0.58 -0.75 4.49 4.53 1b2gA1 SER 12 HB2 0.06 -0.06 0.16 -0.04 3.95 4.07 1b2gA1 SER 12 HB3 0.04 0.27 -0.13 -0.04 3.93 4.06 1b2gA1 LEU 13 H 0.06 0.23 0.16 -0.55 8.37 8.28 1b2gA1 LEU 13 HA 0.05 0.10 0.49 -0.75 4.35 4.23 1b2gA1 LEU 13 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 1b2gA1 LEU 13 HB3 0.06 0.00 0.13 -0.04 1.64 1.78 1b2gA1 LEU 13 HG 0.02 0.01 -0.10 -0.04 1.64 1.54 1b2gA1 LEU 13 HD13 0.02 0.00 0.06 -0.04 0.93 0.96 1b2gA1 LEU 13 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 1b2gA1 TYR 14 H 0.18 0.09 -0.11 -0.55 8.29 7.90 1b2gA1 TYR 14 HA 0.01 0.10 0.33 -0.75 4.56 4.25 1b2gA1 TYR 14 HB2 0.01 0.01 0.09 -0.04 3.06 3.12 1b2gA1 TYR 14 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 1b2gA1 TYR 14 HD2 0.00 -0.00 -0.24 -0.04 7.15 6.87 1b2gA1 TYR 14 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.76 1b2gA1 GLN 15 H 0.22 0.03 -0.30 -0.55 8.47 7.88 1b2gA1 GLN 15 HA 0.20 0.09 0.41 -0.75 4.36 4.32 1b2gA1 GLN 15 HB2 0.13 -0.00 0.13 -0.04 2.15 2.37 1b2gA1 GLN 15 HB3 0.19 0.03 -0.05 -0.04 2.02 2.14 1b2gA1 GLN 15 HG2 0.17 -0.11 -0.00 -0.04 2.40 2.42 1b2gA1 GLN 15 HG3 0.10 0.14 -0.01 -0.04 2.39 2.58 1b2gA1 GLN 15 HE21 0.14 0.01 -0.05 -0.04 6.97 7.04 1b2gA1 GLN 15 HE22 0.15 0.00 -0.06 -0.04 7.69 7.75 1b2gA1 LEU 16 H 0.10 0.42 -0.06 -0.55 8.37 8.29 1b2gA1 LEU 16 HA 0.18 0.03 0.41 -0.75 4.35 4.23 1b2gA1 LEU 16 HB2 0.05 0.04 0.19 -0.04 1.64 1.88 1b2gA1 LEU 16 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 1b2gA1 LEU 16 HG 0.06 0.03 0.05 -0.04 1.64 1.74 1b2gA1 LEU 16 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1b2gA1 LEU 16 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1b2gA1 GLU 17 H -0.00 0.59 -0.11 -0.55 8.60 8.53 1b2gA1 GLU 17 HA -0.01 0.01 0.44 -0.75 4.29 3.98 1b2gA1 GLU 17 HB2 -0.11 0.10 0.10 -0.04 2.09 2.14 1b2gA1 GLU 17 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.92 1b2gA1 GLU 17 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.29 1b2gA1 GLU 17 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 1b2gA1 ASN 18 H -0.10 0.33 -0.48 -0.55 8.53 7.74 1b2gA1 ASN 18 HA -0.22 0.04 0.48 -0.75 4.76 4.30 1b2gA1 ASN 18 HB2 -0.32 0.24 0.13 -0.04 2.88 2.89 1b2gA1 ASN 18 HB3 -0.47 -0.06 0.07 -0.04 2.79 2.28 1b2gA1 ASN 18 HD21 0.10 -0.07 -0.04 -0.04 7.03 6.98 1b2gA1 ASN 18 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1b2gA1 TYR 19 H 0.04 0.43 -0.38 -0.55 8.29 7.82 1b2gA1 TYR 19 HA -0.01 0.17 0.85 -0.75 4.56 4.81 1b2gA1 TYR 19 HB2 -0.01 0.12 0.11 -0.04 3.06 3.24 1b2gA1 TYR 19 HB3 -0.01 -0.09 0.14 -0.04 2.98 2.99 1b2gA1 TYR 19 HD2 0.00 0.09 0.04 -0.04 7.15 7.24 1b2gA1 TYR 19 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1b2gA1 CYS 20 H -0.00 0.29 -0.23 -0.55 8.50 8.01 1b2gA1 CYS 20 HA 0.03 -0.01 0.55 -0.75 4.58 4.40 1b2gA1 CYS 20 HB2 -0.02 0.14 0.09 -0.04 2.97 3.14 1b2gA1 CYS 20 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.97 1b2gA1 ASN 21 H 0.01 0.03 0.06 -0.55 8.53 8.08 1b2gA1 ASN 21 HA -0.00 0.23 0.42 -0.75 4.76 4.65 1b2gA1 ASN 21 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 1b2gA1 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 1b2gA1 ASN 21 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1b2gA1 ASN 21 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72