============================================================================= 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 -19.481 15.766 6.272 -99.200 -91.000 TYR 19 0.840 -6.641 18.236 7.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA12 GLY 1 HA2 0.01 0.04 -0.03 -0.51 4.01 3.52 2aiyA12 GLY 1 HA3 0.03 -0.03 0.14 -0.51 4.01 3.64 2aiyA12 ILE 2 H 0.02 0.15 -0.02 -0.55 8.25 7.85 2aiyA12 ILE 2 HA -0.23 0.04 0.32 -0.75 4.18 3.55 2aiyA12 ILE 2 HB -0.65 0.05 0.02 -0.04 1.89 1.27 2aiyA12 ILE 2 HG12 -0.31 -0.00 -0.18 -0.04 1.49 0.96 2aiyA12 ILE 2 HG13 -0.78 -0.02 -0.05 -0.04 1.21 0.33 2aiyA12 ILE 2 HG23 -0.12 0.03 -0.24 -0.04 0.93 0.55 2aiyA12 ILE 2 HD13 -0.54 0.02 -0.01 -0.04 0.88 0.31 2aiyA12 VAL 3 H -0.11 0.32 0.38 -0.55 8.24 8.28 2aiyA12 VAL 3 HA -0.08 0.05 0.44 -0.75 4.13 3.79 2aiyA12 VAL 3 HB -0.04 -0.09 0.26 -0.04 2.12 2.21 2aiyA12 VAL 3 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.88 2aiyA12 VAL 3 HG23 -0.06 0.02 0.14 -0.04 0.95 1.00 2aiyA12 GLU 4 H -0.03 0.32 0.01 -0.55 8.60 8.35 2aiyA12 GLU 4 HA -0.02 0.01 0.58 -0.75 4.29 4.11 2aiyA12 GLU 4 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 2aiyA12 GLU 4 HB3 -0.01 0.03 0.18 -0.04 1.99 2.15 2aiyA12 GLU 4 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 2aiyA12 GLU 4 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 2aiyA12 GLN 5 H -0.03 0.34 -1.14 -0.55 8.47 7.09 2aiyA12 GLN 5 HA 0.00 0.20 0.68 -0.75 4.36 4.49 2aiyA12 GLN 5 HB2 0.01 -0.01 -0.31 -0.04 2.15 1.80 2aiyA12 GLN 5 HB3 -0.02 0.06 -0.38 -0.04 2.02 1.64 2aiyA12 GLN 5 HG2 0.03 0.08 -0.31 -0.04 2.40 2.16 2aiyA12 GLN 5 HG3 0.03 0.03 -0.02 -0.04 2.39 2.40 2aiyA12 GLN 5 HE21 0.12 0.03 -0.09 -0.04 6.97 6.99 2aiyA12 GLN 5 HE22 0.30 0.03 -0.02 -0.04 7.69 7.96 2aiyA12 CYS 6 H -0.03 0.28 0.17 -0.55 8.50 8.37 2aiyA12 CYS 6 HA 0.00 0.55 0.89 -0.75 4.58 5.27 2aiyA12 CYS 6 HB2 -0.04 0.11 0.15 -0.04 2.97 3.15 2aiyA12 CYS 6 HB3 -0.01 -0.13 0.14 -0.04 2.97 2.93 2aiyA12 CYS 7 H -0.02 0.28 0.26 -0.55 8.50 8.46 2aiyA12 CYS 7 HA -0.01 0.14 0.57 -0.75 4.58 4.52 2aiyA12 CYS 7 HB2 -0.02 0.03 0.09 -0.04 2.97 3.03 2aiyA12 CYS 7 HB3 -0.02 -0.05 0.06 -0.04 2.97 2.92 2aiyA12 THR 8 H -0.01 0.01 -0.28 -0.55 8.28 7.45 2aiyA12 THR 8 HA -0.00 0.13 0.45 -0.75 4.39 4.21 2aiyA12 THR 8 HB -0.00 0.03 -0.04 -0.04 4.32 4.27 2aiyA12 THR 8 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 2aiyA12 SER 9 H -0.00 -0.02 -1.02 -0.55 8.46 6.86 2aiyA12 SER 9 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2aiyA12 SER 9 HB2 0.01 0.01 -0.05 -0.04 3.95 3.87 2aiyA12 SER 9 HB3 0.00 0.11 -0.04 -0.04 3.93 3.96 2aiyA12 ILE 10 H 0.00 0.08 0.01 -0.55 8.25 7.79 2aiyA12 ILE 10 HA -0.00 0.15 0.49 -0.75 4.18 4.07 2aiyA12 ILE 10 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 2aiyA12 ILE 10 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 2aiyA12 ILE 10 HG13 -0.01 0.04 0.09 -0.04 1.21 1.29 2aiyA12 ILE 10 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2aiyA12 ILE 10 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 2aiyA12 CYS 11 H 0.01 0.09 0.29 -0.55 8.50 8.34 2aiyA12 CYS 11 HA 0.03 0.14 0.69 -0.75 4.58 4.69 2aiyA12 CYS 11 HB2 0.03 -0.03 0.09 -0.04 2.97 3.03 2aiyA12 CYS 11 HB3 0.07 -0.09 0.05 -0.04 2.97 2.96 2aiyA12 SER 12 H 0.04 0.12 0.19 -0.55 8.46 8.27 2aiyA12 SER 12 HA -0.02 0.19 0.51 -0.75 4.49 4.42 2aiyA12 SER 12 HB2 0.06 0.15 0.15 -0.04 3.95 4.27 2aiyA12 SER 12 HB3 0.09 -0.09 0.14 -0.04 3.93 4.03 2aiyA12 LEU 13 H -0.17 0.22 0.19 -0.55 8.37 8.07 2aiyA12 LEU 13 HA -0.09 0.14 0.39 -0.75 4.35 4.04 2aiyA12 LEU 13 HB2 -0.20 0.06 0.16 -0.04 1.64 1.62 2aiyA12 LEU 13 HB3 -0.55 -0.02 0.11 -0.04 1.64 1.14 2aiyA12 LEU 13 HG -0.10 0.01 0.06 -0.04 1.64 1.57 2aiyA12 LEU 13 HD13 -0.11 0.02 0.02 -0.04 0.93 0.81 2aiyA12 LEU 13 HD23 -0.22 -0.00 -0.13 -0.04 0.89 0.49 2aiyA12 TYR 14 H -0.33 0.07 -0.22 -0.55 8.29 7.25 2aiyA12 TYR 14 HA 0.00 0.14 0.41 -0.75 4.56 4.35 2aiyA12 TYR 14 HB2 0.00 -0.02 0.02 -0.04 3.06 3.02 2aiyA12 TYR 14 HB3 -0.01 0.08 0.03 -0.04 2.98 3.05 2aiyA12 TYR 14 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 2aiyA12 TYR 14 HE2 0.00 0.04 0.00 -0.04 6.85 6.85 2aiyA12 GLN 15 H 0.09 0.08 -0.37 -0.55 8.47 7.71 2aiyA12 GLN 15 HA 0.05 0.11 0.45 -0.75 4.36 4.22 2aiyA12 GLN 15 HB2 0.08 0.11 0.13 -0.04 2.15 2.43 2aiyA12 GLN 15 HB3 0.12 0.05 0.03 -0.04 2.02 2.17 2aiyA12 GLN 15 HG2 0.06 0.07 0.03 -0.04 2.40 2.52 2aiyA12 GLN 15 HG3 0.09 -0.12 0.07 -0.04 2.39 2.40 2aiyA12 GLN 15 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 2aiyA12 GLN 15 HE22 0.04 0.07 0.03 -0.04 7.69 7.80 2aiyA12 LEU 16 H 0.07 0.48 -0.16 -0.55 8.37 8.20 2aiyA12 LEU 16 HA 0.31 0.06 0.39 -0.75 4.35 4.36 2aiyA12 LEU 16 HB2 0.03 0.09 0.08 -0.04 1.64 1.80 2aiyA12 LEU 16 HB3 0.07 -0.01 0.00 -0.04 1.64 1.66 2aiyA12 LEU 16 HG 0.05 0.10 -0.13 -0.04 1.64 1.61 2aiyA12 LEU 16 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 2aiyA12 LEU 16 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2aiyA12 GLU 17 H 0.05 0.38 -0.35 -0.55 8.60 8.13 2aiyA12 GLU 17 HA 0.04 0.02 0.38 -0.75 4.29 3.98 2aiyA12 GLU 17 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 2aiyA12 GLU 17 HB3 0.07 0.15 0.11 -0.04 1.99 2.27 2aiyA12 GLU 17 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 2aiyA12 GLU 17 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 2aiyA12 ASN 18 H -0.05 0.29 -0.66 -0.55 8.53 7.56 2aiyA12 ASN 18 HA -0.13 0.05 0.40 -0.75 4.76 4.33 2aiyA12 ASN 18 HB2 -0.59 0.22 0.11 -0.04 2.88 2.58 2aiyA12 ASN 18 HB3 -0.41 -0.06 0.07 -0.04 2.79 2.35 2aiyA12 ASN 18 HD21 -0.05 -0.06 0.00 -0.04 7.03 6.89 2aiyA12 ASN 18 HD22 -0.09 -0.00 0.04 -0.04 7.74 7.64 2aiyA12 TYR 19 H -0.00 0.42 -0.51 -0.55 8.29 7.65 2aiyA12 TYR 19 HA 0.01 0.16 0.77 -0.75 4.56 4.74 2aiyA12 TYR 19 HB2 0.00 0.09 0.07 -0.04 3.06 3.18 2aiyA12 TYR 19 HB3 0.00 -0.06 0.15 -0.04 2.98 3.03 2aiyA12 TYR 19 HD2 0.01 0.04 0.04 -0.04 7.15 7.20 2aiyA12 TYR 19 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 2aiyA12 CYS 20 H 0.03 0.44 -0.47 -0.55 8.50 7.95 2aiyA12 CYS 20 HA 0.05 0.06 0.78 -0.75 4.58 4.72 2aiyA12 CYS 20 HB2 0.04 -0.02 0.06 -0.04 2.97 3.01 2aiyA12 CYS 20 HB3 0.03 0.16 0.25 -0.04 2.97 3.37 2aiyA12 ASN 21 H 0.04 0.22 0.05 -0.55 8.53 8.29 2aiyA12 ASN 21 HA 0.02 0.02 0.17 -0.75 4.76 4.21 2aiyA12 ASN 21 HB2 0.01 -0.06 -0.25 -0.04 2.88 2.55 2aiyA12 ASN 21 HB3 0.01 0.18 0.18 -0.04 2.79 3.11 2aiyA12 ASN 21 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 2aiyA12 ASN 21 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71