============================================================================= 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 -6.199 10.866 0.915 -99.200 -91.000 TYR 19 0.840 -1.520 3.263 4.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jumA9 GLY 1 HA2 0.00 0.05 0.17 -0.51 4.01 3.73 2jumA9 GLY 1 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.65 2jumA9 ILE 2 H -0.06 0.12 0.13 -0.55 8.25 7.89 2jumA9 ILE 2 HA -0.15 0.26 0.82 -0.75 4.18 4.35 2jumA9 ILE 2 HB -0.42 0.09 -0.00 -0.04 1.89 1.51 2jumA9 ILE 2 HG12 -0.23 -0.11 -0.09 -0.04 1.49 1.02 2jumA9 ILE 2 HG13 -0.54 -0.00 0.05 -0.04 1.21 0.67 2jumA9 ILE 2 HG23 -0.13 0.02 0.02 -0.04 0.93 0.80 2jumA9 ILE 2 HD13 -0.44 0.03 -0.03 -0.04 0.88 0.40 2jumA9 THR 3 H -0.06 0.10 0.06 -0.55 8.28 7.84 2jumA9 THR 3 HA -0.06 0.08 0.42 -0.75 4.39 4.08 2jumA9 THR 3 HB -0.03 0.05 0.04 -0.04 4.32 4.34 2jumA9 THR 3 HG23 -0.02 0.02 0.04 -0.04 1.22 1.21 2jumA9 GLU 4 H -0.04 0.11 -0.94 -0.55 8.60 7.18 2jumA9 GLU 4 HA -0.02 0.18 0.72 -0.75 4.29 4.41 2jumA9 GLU 4 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.96 2jumA9 GLU 4 HB3 -0.01 0.10 0.07 -0.04 1.99 2.10 2jumA9 GLU 4 HG2 -0.01 0.02 0.04 -0.04 2.34 2.36 2jumA9 GLU 4 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 2jumA9 GLN 5 H -0.04 0.06 -0.53 -0.55 8.47 7.42 2jumA9 GLN 5 HA -0.02 0.07 0.31 -0.75 4.36 3.97 2jumA9 GLN 5 HB2 -0.02 0.24 -0.40 -0.04 2.15 1.93 2jumA9 GLN 5 HB3 -0.04 -0.03 -0.10 -0.04 2.02 1.81 2jumA9 GLN 5 HG2 0.00 -0.04 -0.11 -0.04 2.40 2.21 2jumA9 GLN 5 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 2jumA9 GLN 5 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2jumA9 GLN 5 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2jumA9 CYS 6 H -0.08 0.56 0.14 -0.55 8.50 8.59 2jumA9 CYS 6 HA -0.04 0.01 0.34 -0.75 4.58 4.14 2jumA9 CYS 6 HB2 -0.12 0.21 0.11 -0.04 2.97 3.13 2jumA9 CYS 6 HB3 -0.07 0.01 0.03 -0.04 2.97 2.90 2jumA9 CYS 7 H -0.03 -0.30 -0.61 -0.55 8.50 7.01 2jumA9 CYS 7 HA -0.02 0.25 0.92 -0.75 4.58 4.98 2jumA9 CYS 7 HB2 -0.03 -0.02 -0.04 -0.04 2.97 2.84 2jumA9 CYS 7 HB3 -0.02 0.07 0.10 -0.04 2.97 3.08 2jumA9 THR 8 H -0.02 -0.16 -0.06 -0.55 8.28 7.50 2jumA9 THR 8 HA -0.01 0.08 0.41 -0.75 4.39 4.11 2jumA9 THR 8 HB -0.01 -0.03 -0.09 -0.04 4.32 4.14 2jumA9 THR 8 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 2jumA9 SER 9 H -0.01 0.25 -0.46 -0.55 8.46 7.70 2jumA9 SER 9 HA -0.00 0.11 0.51 -0.75 4.49 4.36 2jumA9 SER 9 HB2 -0.00 -0.08 -0.18 -0.04 3.95 3.65 2jumA9 SER 9 HB3 0.00 0.01 0.03 -0.04 3.93 3.92 2jumA9 ILE 10 H 0.00 0.10 0.10 -0.55 8.25 7.90 2jumA9 ILE 10 HA 0.00 0.20 0.83 -0.75 4.18 4.45 2jumA9 ILE 10 HB 0.01 -0.04 0.14 -0.04 1.89 1.95 2jumA9 ILE 10 HG12 0.00 0.04 -0.02 -0.04 1.49 1.48 2jumA9 ILE 10 HG13 0.00 -0.04 -0.14 -0.04 1.21 1.00 2jumA9 ILE 10 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 2jumA9 ILE 10 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2jumA9 CYS 11 H 0.00 0.16 0.16 -0.55 8.50 8.28 2jumA9 CYS 11 HA 0.03 0.15 0.49 -0.75 4.58 4.50 2jumA9 CYS 11 HB2 0.00 0.05 0.09 -0.04 2.97 3.07 2jumA9 CYS 11 HB3 0.06 -0.11 -0.02 -0.04 2.97 2.85 2jumA9 SER 12 H 0.11 0.16 0.07 -0.55 8.46 8.25 2jumA9 SER 12 HA 0.07 0.25 0.90 -0.75 4.49 4.95 2jumA9 SER 12 HB2 0.16 -0.13 0.13 -0.04 3.95 4.07 2jumA9 SER 12 HB3 0.07 0.15 0.06 -0.04 3.93 4.17 2jumA9 LEU 13 H 0.07 0.34 0.05 -0.55 8.37 8.29 2jumA9 LEU 13 HA 0.07 0.06 0.27 -0.75 4.35 4.00 2jumA9 LEU 13 HB2 0.07 0.05 -0.06 -0.04 1.64 1.66 2jumA9 LEU 13 HB3 0.04 0.07 0.05 -0.04 1.64 1.76 2jumA9 LEU 13 HG 0.05 0.06 0.12 -0.04 1.64 1.82 2jumA9 LEU 13 HD13 0.07 -0.03 0.06 -0.04 0.93 0.98 2jumA9 LEU 13 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 2jumA9 TYR 14 H 0.18 0.02 -0.54 -0.55 8.29 7.40 2jumA9 TYR 14 HA 0.01 0.07 0.34 -0.75 4.56 4.22 2jumA9 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2jumA9 TYR 14 HB3 0.02 -0.08 0.09 -0.04 2.98 2.96 2jumA9 TYR 14 HD2 0.00 -0.06 -0.01 -0.04 7.15 7.04 2jumA9 TYR 14 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2jumA9 GLN 15 H 0.31 0.24 0.05 -0.55 8.47 8.52 2jumA9 GLN 15 HA -0.27 0.10 0.53 -0.75 4.36 3.97 2jumA9 GLN 15 HB2 0.24 -0.05 0.20 -0.04 2.15 2.50 2jumA9 GLN 15 HB3 0.30 0.01 -0.03 -0.04 2.02 2.25 2jumA9 GLN 15 HG2 0.12 0.04 0.03 -0.04 2.40 2.55 2jumA9 GLN 15 HG3 0.20 0.02 0.03 -0.04 2.39 2.60 2jumA9 GLN 15 HE21 0.14 0.03 0.01 -0.04 6.97 7.11 2jumA9 GLN 15 HE22 0.11 0.01 0.01 -0.04 7.69 7.78 2jumA9 LEU 16 H 0.16 0.57 -0.28 -0.55 8.37 8.27 2jumA9 LEU 16 HA 0.41 -0.01 0.25 -0.75 4.35 4.24 2jumA9 LEU 16 HB2 0.11 -0.16 -0.41 -0.04 1.64 1.14 2jumA9 LEU 16 HB3 0.08 0.12 -0.02 -0.04 1.64 1.78 2jumA9 LEU 16 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 2jumA9 LEU 16 HD13 0.09 0.01 -0.05 -0.04 0.93 0.93 2jumA9 LEU 16 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 2jumA9 GLU 17 H -0.03 0.72 -0.55 -0.55 8.60 8.19 2jumA9 GLU 17 HA -0.01 -0.00 0.49 -0.75 4.29 4.02 2jumA9 GLU 17 HB2 -0.04 -0.08 0.06 -0.04 2.09 1.99 2jumA9 GLU 17 HB3 -0.15 0.23 0.12 -0.04 1.99 2.16 2jumA9 GLU 17 HG2 -0.09 0.02 -0.04 -0.04 2.34 2.19 2jumA9 GLU 17 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 2jumA9 ASN 18 H -0.26 0.73 -0.17 -0.55 8.53 8.28 2jumA9 ASN 18 HA -0.23 0.07 0.56 -0.75 4.76 4.41 2jumA9 ASN 18 HB2 -0.39 -0.04 0.17 -0.04 2.88 2.58 2jumA9 ASN 18 HB3 -0.74 0.04 0.13 -0.04 2.79 2.18 2jumA9 ASN 18 HD21 -0.20 0.00 0.07 -0.04 7.03 6.86 2jumA9 ASN 18 HD22 -0.15 -0.03 0.05 -0.04 7.74 7.57 2jumA9 TYR 19 H -0.12 0.30 -0.44 -0.55 8.29 7.48 2jumA9 TYR 19 HA -0.02 0.13 0.71 -0.75 4.56 4.63 2jumA9 TYR 19 HB2 -0.02 0.07 0.03 -0.04 3.06 3.11 2jumA9 TYR 19 HB3 -0.01 -0.08 0.13 -0.04 2.98 2.98 2jumA9 TYR 19 HD2 -0.01 0.05 -0.00 -0.04 7.15 7.14 2jumA9 TYR 19 HE2 0.00 -0.11 -0.33 -0.04 6.85 6.37 2jumA9 CYS 20 H -0.01 0.22 -0.57 -0.55 8.50 7.60 2jumA9 CYS 20 HA 0.04 0.04 0.48 -0.75 4.58 4.38 2jumA9 CYS 20 HB2 0.01 -0.14 0.15 -0.04 2.97 2.95 2jumA9 CYS 20 HB3 0.01 0.02 0.14 -0.04 2.97 3.09 2jumA9 ASN 21 H 0.00 0.04 0.05 -0.55 8.53 8.07 2jumA9 ASN 21 HA 0.00 0.11 0.18 -0.75 4.76 4.29 2jumA9 ASN 21 HB2 0.00 -0.00 0.09 -0.04 2.88 2.92 2jumA9 ASN 21 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.82 2jumA9 ASN 21 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2jumA9 ASN 21 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71