============================================================================= 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 4.559 6.534 10.268 -99.200 -91.000 TYR 19 0.840 -3.024 4.665 -1.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA11 GLY 1 HA2 -0.09 0.05 0.20 -0.51 4.01 3.66 1jcoA11 GLY 1 HA3 -0.05 -0.04 0.18 -0.51 4.01 3.59 1jcoA11 ILE 2 H -0.24 0.21 0.12 -0.55 8.25 7.78 1jcoA11 ILE 2 HA -0.07 0.12 0.48 -0.75 4.18 3.95 1jcoA11 ILE 2 HB -0.08 0.02 0.01 -0.04 1.89 1.80 1jcoA11 ILE 2 HG12 -0.50 -0.01 0.13 -0.04 1.49 1.06 1jcoA11 ILE 2 HG13 -0.18 -0.03 -0.06 -0.04 1.21 0.90 1jcoA11 ILE 2 HG23 -0.14 0.03 0.02 -0.04 0.93 0.80 1jcoA11 ILE 2 HD13 -0.16 0.01 -0.10 -0.04 0.88 0.59 1jcoA11 VAL 3 H -0.09 0.09 -0.14 -0.55 8.24 7.55 1jcoA11 VAL 3 HA 0.01 0.13 0.37 -0.75 4.13 3.89 1jcoA11 VAL 3 HB 0.08 -0.04 0.09 -0.04 2.12 2.20 1jcoA11 VAL 3 HG13 0.05 0.03 -0.20 -0.04 0.97 0.80 1jcoA11 VAL 3 HG23 0.12 0.03 0.00 -0.04 0.95 1.06 1jcoA11 GLU 4 H -0.01 0.08 -0.29 -0.55 8.60 7.84 1jcoA11 GLU 4 HA 0.01 0.07 0.43 -0.75 4.29 4.04 1jcoA11 GLU 4 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 1jcoA11 GLU 4 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.97 1jcoA11 GLU 4 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1jcoA11 GLU 4 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1jcoA11 GLN 5 H -0.02 0.35 -0.27 -0.55 8.47 7.98 1jcoA11 GLN 5 HA -0.01 0.09 0.58 -0.75 4.36 4.26 1jcoA11 GLN 5 HB2 -0.02 0.09 0.10 -0.04 2.15 2.28 1jcoA11 GLN 5 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.03 1jcoA11 GLN 5 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 1jcoA11 GLN 5 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 1jcoA11 GLN 5 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1jcoA11 GLN 5 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1jcoA11 CYS 6 H -0.01 0.68 -0.07 -0.55 8.50 8.55 1jcoA11 CYS 6 HA -0.00 0.09 0.73 -0.75 4.58 4.64 1jcoA11 CYS 6 HB2 -0.01 0.29 0.16 -0.04 2.97 3.37 1jcoA11 CYS 6 HB3 0.00 0.01 0.13 -0.04 2.97 3.08 1jcoA11 CYS 7 H 0.00 0.17 -0.59 -0.55 8.50 7.54 1jcoA11 CYS 7 HA 0.01 -0.02 0.36 -0.75 4.58 4.18 1jcoA11 CYS 7 HB2 0.01 0.15 0.19 -0.04 2.97 3.27 1jcoA11 CYS 7 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.82 1jcoA11 THR 8 H 0.00 0.10 -0.65 -0.55 8.28 7.18 1jcoA11 THR 8 HA 0.00 -0.03 0.29 -0.75 4.39 3.91 1jcoA11 THR 8 HB 0.00 -0.05 0.00 -0.04 4.32 4.23 1jcoA11 THR 8 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1jcoA11 SER 9 H 0.01 0.75 -0.37 -0.55 8.46 8.30 1jcoA11 SER 9 HA 0.01 0.07 0.38 -0.75 4.49 4.20 1jcoA11 SER 9 HB2 0.01 -0.04 -0.08 -0.04 3.95 3.79 1jcoA11 SER 9 HB3 0.01 -0.07 0.18 -0.04 3.93 4.01 1jcoA11 ILE 10 H 0.01 0.13 0.08 -0.55 8.25 7.93 1jcoA11 ILE 10 HA 0.02 0.21 0.85 -0.75 4.18 4.50 1jcoA11 ILE 10 HB 0.02 0.06 -0.03 -0.04 1.89 1.90 1jcoA11 ILE 10 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.39 1jcoA11 ILE 10 HG13 0.02 -0.09 -0.36 -0.04 1.21 0.75 1jcoA11 ILE 10 HG23 0.01 0.00 0.09 -0.04 0.93 0.99 1jcoA11 ILE 10 HD13 0.03 -0.01 -0.43 -0.04 0.88 0.43 1jcoA11 CYS 11 H 0.01 0.28 0.04 -0.55 8.50 8.28 1jcoA11 CYS 11 HA 0.01 0.12 0.81 -0.75 4.58 4.78 1jcoA11 CYS 11 HB2 0.01 -0.00 0.09 -0.04 2.97 3.02 1jcoA11 CYS 11 HB3 0.01 0.01 0.03 -0.04 2.97 2.97 1jcoA11 SER 12 H 0.02 0.21 0.10 -0.55 8.46 8.24 1jcoA11 SER 12 HA 0.04 0.03 0.42 -0.75 4.49 4.23 1jcoA11 SER 12 HB2 0.03 0.09 -0.05 -0.04 3.95 3.97 1jcoA11 SER 12 HB3 0.05 0.09 0.12 -0.04 3.93 4.16 1jcoA11 LEU 13 H 0.07 0.21 0.05 -0.55 8.37 8.15 1jcoA11 LEU 13 HA 0.05 0.10 0.30 -0.75 4.35 4.05 1jcoA11 LEU 13 HB2 0.06 0.06 0.09 -0.04 1.64 1.80 1jcoA11 LEU 13 HB3 0.11 -0.00 0.07 -0.04 1.64 1.78 1jcoA11 LEU 13 HG 0.04 -0.06 -0.04 -0.04 1.64 1.55 1jcoA11 LEU 13 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1jcoA11 LEU 13 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1jcoA11 TYR 14 H 0.22 0.00 -0.48 -0.55 8.29 7.48 1jcoA11 TYR 14 HA 0.01 0.09 0.37 -0.75 4.56 4.27 1jcoA11 TYR 14 HB2 0.01 -0.08 0.06 -0.04 3.06 3.01 1jcoA11 TYR 14 HB3 0.01 0.09 -0.08 -0.04 2.98 2.95 1jcoA11 TYR 14 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.05 1jcoA11 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1jcoA11 GLN 15 H 0.11 0.34 -0.24 -0.55 8.47 8.14 1jcoA11 GLN 15 HA 0.04 0.03 0.43 -0.75 4.36 4.11 1jcoA11 GLN 15 HB2 0.04 0.58 0.36 -0.04 2.15 3.09 1jcoA11 GLN 15 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 1jcoA11 GLN 15 HG2 0.05 -0.09 -0.00 -0.04 2.40 2.32 1jcoA11 GLN 15 HG3 0.02 -0.04 -0.04 -0.04 2.39 2.29 1jcoA11 GLN 15 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1jcoA11 GLN 15 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1jcoA11 LEU 16 H 0.04 0.36 -0.08 -0.55 8.37 8.15 1jcoA11 LEU 16 HA 0.05 0.03 0.45 -0.75 4.35 4.13 1jcoA11 LEU 16 HB2 0.04 -0.02 0.15 -0.04 1.64 1.77 1jcoA11 LEU 16 HB3 0.05 0.00 -0.03 -0.04 1.64 1.62 1jcoA11 LEU 16 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 1jcoA11 LEU 16 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1jcoA11 LEU 16 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.91 1jcoA11 GLU 17 H 0.01 0.97 0.03 -0.55 8.60 9.06 1jcoA11 GLU 17 HA -0.02 0.01 0.40 -0.75 4.29 3.92 1jcoA11 GLU 17 HB2 -0.08 -0.02 0.05 -0.04 2.09 2.01 1jcoA11 GLU 17 HB3 -0.26 -0.02 0.12 -0.04 1.99 1.79 1jcoA11 GLU 17 HG2 -0.12 -0.00 0.05 -0.04 2.34 2.23 1jcoA11 GLU 17 HG3 -0.11 -0.04 0.00 -0.04 2.34 2.15 1jcoA11 ASN 18 H -0.04 0.74 -0.26 -0.55 8.53 8.42 1jcoA11 ASN 18 HA -0.06 -0.05 0.38 -0.75 4.76 4.28 1jcoA11 ASN 18 HB2 0.01 0.13 0.22 -0.04 2.88 3.20 1jcoA11 ASN 18 HB3 0.01 -0.07 0.06 -0.04 2.79 2.74 1jcoA11 ASN 18 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1jcoA11 ASN 18 HD22 0.13 -0.09 -0.05 -0.04 7.74 7.69 1jcoA11 TYR 19 H 0.11 0.30 -0.95 -0.55 8.29 7.21 1jcoA11 TYR 19 HA -0.02 -0.05 0.35 -0.75 4.56 4.08 1jcoA11 TYR 19 HB2 -0.02 0.04 0.20 -0.04 3.06 3.25 1jcoA11 TYR 19 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 1jcoA11 TYR 19 HD2 -0.01 0.09 0.13 -0.04 7.15 7.32 1jcoA11 TYR 19 HE2 -0.01 -0.03 0.04 -0.04 6.85 6.81 1jcoA11 CYS 20 H 0.05 0.41 -0.69 -0.55 8.50 7.72 1jcoA11 CYS 20 HA -0.04 -0.15 0.32 -0.75 4.58 3.96 1jcoA11 CYS 20 HB2 -0.00 0.04 0.02 -0.04 2.97 2.98 1jcoA11 CYS 20 HB3 -0.02 -0.05 0.02 -0.04 2.97 2.88 1jcoA11 ASN 21 H -0.06 -0.03 0.10 -0.55 8.53 7.99 1jcoA11 ASN 21 HA -0.05 0.12 0.26 -0.75 4.76 4.34 1jcoA11 ASN 21 HB2 -0.04 0.00 0.10 -0.04 2.88 2.90 1jcoA11 ASN 21 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.80 1jcoA11 ASN 21 HD21 -0.02 0.01 0.03 -0.04 7.03 7.02 1jcoA11 ASN 21 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68