============================================================================= 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 6.342 -2.746 11.119 -99.200 -91.000 TYR 19 0.840 -3.350 4.401 2.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA12 GLY 1 HA2 -0.09 0.04 0.20 -0.51 4.01 3.65 1jcoA12 GLY 1 HA3 -0.05 -0.05 0.17 -0.51 4.01 3.57 1jcoA12 ILE 2 H -0.27 0.19 0.11 -0.55 8.25 7.73 1jcoA12 ILE 2 HA -0.09 0.14 0.49 -0.75 4.18 3.96 1jcoA12 ILE 2 HB -0.12 0.03 -0.01 -0.04 1.89 1.75 1jcoA12 ILE 2 HG12 -0.64 0.06 0.11 -0.04 1.49 0.97 1jcoA12 ILE 2 HG13 -0.26 -0.20 0.10 -0.04 1.21 0.81 1jcoA12 ILE 2 HG23 -0.17 0.03 -0.00 -0.04 0.93 0.74 1jcoA12 ILE 2 HD13 -0.19 0.03 -0.03 -0.04 0.88 0.66 1jcoA12 VAL 3 H -0.10 0.07 -0.14 -0.55 8.24 7.53 1jcoA12 VAL 3 HA -0.03 0.18 0.24 -0.75 4.13 3.76 1jcoA12 VAL 3 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1jcoA12 VAL 3 HG13 -0.00 -0.05 -0.01 -0.04 0.97 0.87 1jcoA12 VAL 3 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 1jcoA12 GLU 4 H -0.03 0.09 -0.35 -0.55 8.60 7.76 1jcoA12 GLU 4 HA -0.01 0.06 0.41 -0.75 4.29 3.99 1jcoA12 GLU 4 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1jcoA12 GLU 4 HB3 -0.02 0.13 -0.02 -0.04 1.99 2.04 1jcoA12 GLU 4 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1jcoA12 GLU 4 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 1jcoA12 GLN 5 H -0.04 0.29 -0.29 -0.55 8.47 7.89 1jcoA12 GLN 5 HA -0.02 0.08 0.57 -0.75 4.36 4.24 1jcoA12 GLN 5 HB2 -0.03 0.13 0.13 -0.04 2.15 2.33 1jcoA12 GLN 5 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 1jcoA12 GLN 5 HG2 -0.02 -0.01 0.08 -0.04 2.40 2.42 1jcoA12 GLN 5 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 1jcoA12 GLN 5 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 1jcoA12 GLN 5 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1jcoA12 CYS 6 H -0.03 0.68 -0.15 -0.55 8.50 8.45 1jcoA12 CYS 6 HA -0.02 0.12 0.76 -0.75 4.58 4.69 1jcoA12 CYS 6 HB2 -0.04 0.05 0.09 -0.04 2.97 3.03 1jcoA12 CYS 6 HB3 -0.03 -0.06 0.08 -0.04 2.97 2.93 1jcoA12 CYS 7 H -0.02 0.10 -0.61 -0.55 8.50 7.42 1jcoA12 CYS 7 HA -0.01 -0.08 0.37 -0.75 4.58 4.11 1jcoA12 CYS 7 HB2 -0.01 0.12 0.18 -0.04 2.97 3.22 1jcoA12 CYS 7 HB3 -0.01 -0.13 0.07 -0.04 2.97 2.86 1jcoA12 THR 8 H -0.01 0.05 -0.25 -0.55 8.28 7.52 1jcoA12 THR 8 HA -0.01 -0.12 0.33 -0.75 4.39 3.85 1jcoA12 THR 8 HB -0.01 0.03 0.08 -0.04 4.32 4.38 1jcoA12 THR 8 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1jcoA12 SER 9 H -0.01 -0.04 0.33 -0.55 8.46 8.20 1jcoA12 SER 9 HA -0.01 -0.10 0.40 -0.75 4.49 4.03 1jcoA12 SER 9 HB2 -0.01 0.11 0.10 -0.04 3.95 4.10 1jcoA12 SER 9 HB3 -0.01 -0.10 0.12 -0.04 3.93 3.90 1jcoA12 ILE 10 H -0.02 -0.01 0.17 -0.55 8.25 7.84 1jcoA12 ILE 10 HA -0.02 0.35 0.85 -0.75 4.18 4.60 1jcoA12 ILE 10 HB -0.02 -0.02 -0.06 -0.04 1.89 1.74 1jcoA12 ILE 10 HG12 -0.03 0.00 0.01 -0.04 1.49 1.43 1jcoA12 ILE 10 HG13 -0.03 -0.03 -0.18 -0.04 1.21 0.92 1jcoA12 ILE 10 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.74 1jcoA12 ILE 10 HD13 -0.06 -0.01 -0.24 -0.04 0.88 0.52 1jcoA12 CYS 11 H -0.02 0.20 0.06 -0.55 8.50 8.19 1jcoA12 CYS 11 HA -0.01 0.14 0.90 -0.75 4.58 4.86 1jcoA12 CYS 11 HB2 -0.00 -0.04 -0.01 -0.04 2.97 2.88 1jcoA12 CYS 11 HB3 -0.01 0.09 0.01 -0.04 2.97 3.02 1jcoA12 SER 12 H -0.01 0.22 0.10 -0.55 8.46 8.22 1jcoA12 SER 12 HA 0.00 0.02 0.43 -0.75 4.49 4.20 1jcoA12 SER 12 HB2 0.04 0.08 -0.31 -0.04 3.95 3.72 1jcoA12 SER 12 HB3 0.08 -0.22 0.22 -0.04 3.93 3.97 1jcoA12 LEU 13 H -0.19 0.21 0.06 -0.55 8.37 7.91 1jcoA12 LEU 13 HA -0.10 0.10 0.30 -0.75 4.35 3.89 1jcoA12 LEU 13 HB2 -0.18 0.06 0.09 -0.04 1.64 1.57 1jcoA12 LEU 13 HB3 -0.49 -0.01 0.10 -0.04 1.64 1.20 1jcoA12 LEU 13 HG -0.23 0.01 -0.24 -0.04 1.64 1.14 1jcoA12 LEU 13 HD13 -0.06 -0.01 0.08 -0.04 0.93 0.89 1jcoA12 LEU 13 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.73 1jcoA12 TYR 14 H -0.40 0.01 -0.42 -0.55 8.29 6.93 1jcoA12 TYR 14 HA 0.02 0.09 0.39 -0.75 4.56 4.30 1jcoA12 TYR 14 HB2 0.01 0.00 0.00 -0.04 3.06 3.03 1jcoA12 TYR 14 HB3 0.01 0.07 0.03 -0.04 2.98 3.06 1jcoA12 TYR 14 HD2 0.01 0.02 0.01 -0.04 7.15 7.14 1jcoA12 TYR 14 HE2 0.00 0.03 0.00 -0.04 6.85 6.85 1jcoA12 GLN 15 H 0.07 0.23 -0.28 -0.55 8.47 7.95 1jcoA12 GLN 15 HA 0.07 0.04 0.45 -0.75 4.36 4.16 1jcoA12 GLN 15 HB2 0.03 0.43 0.38 -0.04 2.15 2.95 1jcoA12 GLN 15 HB3 0.01 -0.03 0.02 -0.04 2.02 1.97 1jcoA12 GLN 15 HG2 0.05 -0.04 0.00 -0.04 2.40 2.37 1jcoA12 GLN 15 HG3 0.04 -0.08 -0.02 -0.04 2.39 2.30 1jcoA12 GLN 15 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1jcoA12 GLN 15 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1jcoA12 LEU 16 H 0.01 0.45 -0.02 -0.55 8.37 8.26 1jcoA12 LEU 16 HA 0.03 0.04 0.43 -0.75 4.35 4.10 1jcoA12 LEU 16 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.67 1jcoA12 LEU 16 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1jcoA12 LEU 16 HG 0.04 -0.02 0.04 -0.04 1.64 1.65 1jcoA12 LEU 16 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.83 1jcoA12 LEU 16 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1jcoA12 GLU 17 H 0.03 0.86 -0.04 -0.55 8.60 8.90 1jcoA12 GLU 17 HA 0.05 0.00 0.40 -0.75 4.29 4.00 1jcoA12 GLU 17 HB2 0.09 -0.01 0.17 -0.04 2.09 2.30 1jcoA12 GLU 17 HB3 0.06 -0.04 0.01 -0.04 1.99 1.99 1jcoA12 GLU 17 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1jcoA12 GLU 17 HG3 -0.04 -0.12 -0.13 -0.04 2.34 2.01 1jcoA12 ASN 18 H 0.09 0.63 -0.25 -0.55 8.53 8.46 1jcoA12 ASN 18 HA 0.07 -0.05 0.37 -0.75 4.76 4.40 1jcoA12 ASN 18 HB2 0.08 0.13 0.20 -0.04 2.88 3.25 1jcoA12 ASN 18 HB3 0.07 -0.06 0.07 -0.04 2.79 2.82 1jcoA12 ASN 18 HD21 0.07 -0.06 -0.09 -0.04 7.03 6.91 1jcoA12 ASN 18 HD22 0.07 -0.13 -0.07 -0.04 7.74 7.57 1jcoA12 TYR 19 H 0.17 0.27 -0.99 -0.55 8.29 7.19 1jcoA12 TYR 19 HA 0.01 -0.06 0.31 -0.75 4.56 4.07 1jcoA12 TYR 19 HB2 0.01 -0.02 0.19 -0.04 3.06 3.20 1jcoA12 TYR 19 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1jcoA12 TYR 19 HD2 0.00 0.08 0.11 -0.04 7.15 7.29 1jcoA12 TYR 19 HE2 0.00 -0.02 0.03 -0.04 6.85 6.81 1jcoA12 CYS 20 H 0.07 0.38 -0.71 -0.55 8.50 7.70 1jcoA12 CYS 20 HA -0.07 -0.16 0.32 -0.75 4.58 3.91 1jcoA12 CYS 20 HB2 0.02 0.03 0.01 -0.04 2.97 2.98 1jcoA12 CYS 20 HB3 -0.01 -0.06 0.03 -0.04 2.97 2.89 1jcoA12 ASN 21 H -0.12 -0.02 0.09 -0.55 8.53 7.93 1jcoA12 ASN 21 HA -0.05 0.28 0.80 -0.75 4.76 5.04 1jcoA12 ASN 21 HB2 -0.13 -0.06 0.09 -0.04 2.88 2.74 1jcoA12 ASN 21 HB3 -0.10 -0.00 0.09 -0.04 2.79 2.74 1jcoA12 ASN 21 HD21 -1.79 -0.07 -0.06 -0.04 7.03 5.07 1jcoA12 ASN 21 HD22 -0.17 -0.05 -0.02 -0.04 7.74 7.46