============================================================================= 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 3.598 10.597 5.186 -99.200 -91.000 TYR 19 0.840 -4.046 3.766 -4.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA8 GLY 1 HA2 -0.10 0.06 0.18 -0.51 4.01 3.65 1jcoA8 GLY 1 HA3 -0.09 -0.03 0.18 -0.51 4.01 3.56 1jcoA8 ILE 2 H -0.24 0.20 0.10 -0.55 8.25 7.77 1jcoA8 ILE 2 HA -0.09 0.09 0.39 -0.75 4.18 3.83 1jcoA8 ILE 2 HB -0.11 0.04 -0.04 -0.04 1.89 1.74 1jcoA8 ILE 2 HG12 -0.55 0.04 0.13 -0.04 1.49 1.07 1jcoA8 ILE 2 HG13 -0.25 -0.21 0.09 -0.04 1.21 0.80 1jcoA8 ILE 2 HG23 -0.15 0.04 0.02 -0.04 0.93 0.80 1jcoA8 ILE 2 HD13 -0.24 0.04 0.02 -0.04 0.88 0.65 1jcoA8 VAL 3 H -0.12 0.08 -0.25 -0.55 8.24 7.40 1jcoA8 VAL 3 HA -0.04 0.14 0.24 -0.75 4.13 3.72 1jcoA8 VAL 3 HB -0.04 0.03 0.03 -0.04 2.12 2.09 1jcoA8 VAL 3 HG13 -0.06 -0.04 -0.03 -0.04 0.97 0.80 1jcoA8 VAL 3 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 1jcoA8 GLU 4 H -0.05 0.14 -0.33 -0.55 8.60 7.81 1jcoA8 GLU 4 HA -0.02 0.04 0.43 -0.75 4.29 3.99 1jcoA8 GLU 4 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 1jcoA8 GLU 4 HB3 -0.03 0.22 0.09 -0.04 1.99 2.22 1jcoA8 GLU 4 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.17 1jcoA8 GLU 4 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1jcoA8 GLN 5 H -0.04 0.43 -0.19 -0.55 8.47 8.12 1jcoA8 GLN 5 HA -0.02 0.07 0.58 -0.75 4.36 4.23 1jcoA8 GLN 5 HB2 -0.04 0.11 0.09 -0.04 2.15 2.28 1jcoA8 GLN 5 HB3 -0.03 -0.01 -0.03 -0.04 2.02 1.91 1jcoA8 GLN 5 HG2 -0.02 -0.01 0.09 -0.04 2.40 2.43 1jcoA8 GLN 5 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.33 1jcoA8 GLN 5 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1jcoA8 GLN 5 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1jcoA8 CYS 6 H -0.03 0.83 -0.06 -0.55 8.50 8.69 1jcoA8 CYS 6 HA -0.01 0.13 0.83 -0.75 4.58 4.77 1jcoA8 CYS 6 HB2 -0.03 0.03 0.06 -0.04 2.97 2.99 1jcoA8 CYS 6 HB3 -0.02 -0.04 0.06 -0.04 2.97 2.93 1jcoA8 CYS 7 H -0.02 0.15 -0.53 -0.55 8.50 7.55 1jcoA8 CYS 7 HA -0.01 -0.05 0.38 -0.75 4.58 4.15 1jcoA8 CYS 7 HB2 -0.01 0.16 0.21 -0.04 2.97 3.28 1jcoA8 CYS 7 HB3 -0.01 -0.07 0.02 -0.04 2.97 2.87 1jcoA8 THR 8 H -0.01 0.04 -0.62 -0.55 8.28 7.14 1jcoA8 THR 8 HA -0.00 -0.08 0.30 -0.75 4.39 3.85 1jcoA8 THR 8 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 1jcoA8 THR 8 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1jcoA8 SER 9 H -0.00 0.08 0.38 -0.55 8.46 8.37 1jcoA8 SER 9 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 1jcoA8 SER 9 HB2 0.00 0.15 0.04 -0.04 3.95 4.10 1jcoA8 SER 9 HB3 0.00 -0.08 0.16 -0.04 3.93 3.97 1jcoA8 ILE 10 H 0.01 0.05 0.14 -0.55 8.25 7.90 1jcoA8 ILE 10 HA 0.01 0.23 0.81 -0.75 4.18 4.47 1jcoA8 ILE 10 HB 0.01 0.04 -0.01 -0.04 1.89 1.89 1jcoA8 ILE 10 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 1jcoA8 ILE 10 HG13 0.02 -0.08 -0.32 -0.04 1.21 0.79 1jcoA8 ILE 10 HG23 0.01 -0.01 0.10 -0.04 0.93 0.99 1jcoA8 ILE 10 HD13 0.03 0.01 -0.39 -0.04 0.88 0.48 1jcoA8 CYS 11 H 0.01 0.30 0.03 -0.55 8.50 8.29 1jcoA8 CYS 11 HA 0.01 0.10 0.82 -0.75 4.58 4.76 1jcoA8 CYS 11 HB2 0.01 -0.05 0.02 -0.04 2.97 2.91 1jcoA8 CYS 11 HB3 0.00 0.15 0.01 -0.04 2.97 3.09 1jcoA8 SER 12 H 0.02 0.21 0.12 -0.55 8.46 8.27 1jcoA8 SER 12 HA 0.05 0.02 0.42 -0.75 4.49 4.23 1jcoA8 SER 12 HB2 0.04 0.09 -0.13 -0.04 3.95 3.90 1jcoA8 SER 12 HB3 0.07 -0.16 0.22 -0.04 3.93 4.02 1jcoA8 LEU 13 H 0.07 0.20 0.02 -0.55 8.37 8.11 1jcoA8 LEU 13 HA 0.05 0.12 0.31 -0.75 4.35 4.08 1jcoA8 LEU 13 HB2 0.05 0.06 0.06 -0.04 1.64 1.76 1jcoA8 LEU 13 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 1jcoA8 LEU 13 HG 0.21 0.06 -0.28 -0.04 1.64 1.59 1jcoA8 LEU 13 HD13 0.10 0.03 -0.03 -0.04 0.93 0.98 1jcoA8 LEU 13 HD23 0.11 -0.04 0.07 -0.04 0.89 0.99 1jcoA8 TYR 14 H 0.23 0.00 -0.49 -0.55 8.29 7.48 1jcoA8 TYR 14 HA 0.02 0.08 0.38 -0.75 4.56 4.29 1jcoA8 TYR 14 HB2 0.01 -0.07 0.06 -0.04 3.06 3.02 1jcoA8 TYR 14 HB3 0.01 0.09 -0.08 -0.04 2.98 2.96 1jcoA8 TYR 14 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1jcoA8 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1jcoA8 GLN 15 H 0.12 0.27 -0.22 -0.55 8.47 8.10 1jcoA8 GLN 15 HA 0.07 0.03 0.42 -0.75 4.36 4.12 1jcoA8 GLN 15 HB2 0.05 0.43 0.27 -0.04 2.15 2.86 1jcoA8 GLN 15 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.98 1jcoA8 GLN 15 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 1jcoA8 GLN 15 HG3 0.05 -0.08 -0.01 -0.04 2.39 2.30 1jcoA8 GLN 15 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.92 1jcoA8 GLN 15 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1jcoA8 LEU 16 H 0.04 0.41 -0.08 -0.55 8.37 8.20 1jcoA8 LEU 16 HA 0.02 0.03 0.44 -0.75 4.35 4.10 1jcoA8 LEU 16 HB2 0.03 0.02 0.13 -0.04 1.64 1.79 1jcoA8 LEU 16 HB3 0.03 -0.04 0.01 -0.04 1.64 1.61 1jcoA8 LEU 16 HG 0.01 0.13 0.02 -0.04 1.64 1.77 1jcoA8 LEU 16 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.82 1jcoA8 LEU 16 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1jcoA8 GLU 17 H 0.00 0.92 -0.04 -0.55 8.60 8.94 1jcoA8 GLU 17 HA -0.03 -0.01 0.40 -0.75 4.29 3.89 1jcoA8 GLU 17 HB2 -0.13 0.13 0.05 -0.04 2.09 2.11 1jcoA8 GLU 17 HB3 -0.35 0.03 0.08 -0.04 1.99 1.70 1jcoA8 GLU 17 HG2 -0.10 -0.02 0.05 -0.04 2.34 2.23 1jcoA8 GLU 17 HG3 -0.22 -0.05 -0.03 -0.04 2.34 2.00 1jcoA8 ASN 18 H -0.02 0.79 -0.23 -0.55 8.53 8.52 1jcoA8 ASN 18 HA -0.04 -0.06 0.36 -0.75 4.76 4.27 1jcoA8 ASN 18 HB2 0.04 0.16 0.23 -0.04 2.88 3.27 1jcoA8 ASN 18 HB3 0.05 -0.03 0.00 -0.04 2.79 2.77 1jcoA8 ASN 18 HD21 0.10 0.05 -0.15 -0.04 7.03 6.99 1jcoA8 ASN 18 HD22 0.13 -0.09 -0.03 -0.04 7.74 7.71 1jcoA8 TYR 19 H 0.13 0.30 -0.99 -0.55 8.29 7.18 1jcoA8 TYR 19 HA -0.02 -0.02 0.36 -0.75 4.56 4.12 1jcoA8 TYR 19 HB2 -0.01 -0.07 0.16 -0.04 3.06 3.10 1jcoA8 TYR 19 HB3 -0.02 0.10 0.07 -0.04 2.98 3.08 1jcoA8 TYR 19 HD2 -0.01 0.04 0.05 -0.04 7.15 7.18 1jcoA8 TYR 19 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 1jcoA8 CYS 20 H -0.02 0.61 -0.54 -0.55 8.50 8.00 1jcoA8 CYS 20 HA -0.14 -0.14 0.32 -0.75 4.58 3.87 1jcoA8 CYS 20 HB2 -0.07 0.06 0.00 -0.04 2.97 2.93 1jcoA8 CYS 20 HB3 -0.08 -0.13 -0.00 -0.04 2.97 2.71 1jcoA8 ASN 21 H -0.17 0.02 0.09 -0.55 8.53 7.92 1jcoA8 ASN 21 HA -0.24 0.15 0.29 -0.75 4.76 4.21 1jcoA8 ASN 21 HB2 -0.14 -0.03 0.13 -0.04 2.88 2.81 1jcoA8 ASN 21 HB3 -0.09 -0.02 0.09 -0.04 2.79 2.73 1jcoA8 ASN 21 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.95 1jcoA8 ASN 21 HD22 -0.06 -0.01 0.03 -0.04 7.74 7.66