============================================================================= 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 6.884 -0.050 11.023 -99.200 -91.000 TYR 19 0.840 -2.701 6.158 3.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA2 GLY 1 HA2 -0.01 0.06 0.18 -0.51 4.01 3.73 1jcoA2 GLY 1 HA3 -0.04 -0.05 0.18 -0.51 4.01 3.59 1jcoA2 ILE 2 H -0.06 0.20 0.10 -0.55 8.25 7.94 1jcoA2 ILE 2 HA -0.01 0.13 0.45 -0.75 4.18 4.00 1jcoA2 ILE 2 HB -0.01 0.00 -0.02 -0.04 1.89 1.83 1jcoA2 ILE 2 HG12 -0.10 0.06 0.10 -0.04 1.49 1.51 1jcoA2 ILE 2 HG13 -0.19 -0.20 0.09 -0.04 1.21 0.86 1jcoA2 ILE 2 HG23 0.06 0.03 0.02 -0.04 0.93 1.00 1jcoA2 ILE 2 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 1jcoA2 VAL 3 H -0.10 0.09 -0.20 -0.55 8.24 7.48 1jcoA2 VAL 3 HA -0.05 0.08 0.32 -0.75 4.13 3.73 1jcoA2 VAL 3 HB -0.09 -0.02 0.04 -0.04 2.12 2.01 1jcoA2 VAL 3 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 1jcoA2 VAL 3 HG23 -0.11 0.01 -0.04 -0.04 0.95 0.78 1jcoA2 GLU 4 H -0.04 0.09 -0.32 -0.55 8.60 7.78 1jcoA2 GLU 4 HA -0.02 0.03 0.34 -0.75 4.29 3.89 1jcoA2 GLU 4 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1jcoA2 GLU 4 HB3 -0.01 0.15 0.06 -0.04 1.99 2.15 1jcoA2 GLU 4 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1jcoA2 GLU 4 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1jcoA2 GLN 5 H -0.01 0.32 -0.25 -0.55 8.47 7.98 1jcoA2 GLN 5 HA -0.00 0.11 0.57 -0.75 4.36 4.28 1jcoA2 GLN 5 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 1jcoA2 GLN 5 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1jcoA2 GLN 5 HG2 0.00 0.03 0.10 -0.04 2.40 2.49 1jcoA2 GLN 5 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 1jcoA2 GLN 5 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1jcoA2 GLN 5 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1jcoA2 CYS 6 H -0.01 0.65 -0.08 -0.55 8.50 8.52 1jcoA2 CYS 6 HA 0.00 0.00 0.40 -0.75 4.58 4.23 1jcoA2 CYS 6 HB2 -0.00 -0.08 0.09 -0.04 2.97 2.93 1jcoA2 CYS 6 HB3 -0.02 -0.00 0.07 -0.04 2.97 2.97 1jcoA2 CYS 7 H -0.01 0.18 -0.95 -0.55 8.50 7.17 1jcoA2 CYS 7 HA -0.01 -0.15 0.30 -0.75 4.58 3.97 1jcoA2 CYS 7 HB2 -0.01 0.28 0.12 -0.04 2.97 3.32 1jcoA2 CYS 7 HB3 -0.01 -0.06 -0.01 -0.04 2.97 2.85 1jcoA2 THR 8 H -0.00 0.04 -0.14 -0.55 8.28 7.63 1jcoA2 THR 8 HA -0.00 -0.06 0.32 -0.75 4.39 3.89 1jcoA2 THR 8 HB -0.00 -0.12 0.04 -0.04 4.32 4.20 1jcoA2 THR 8 HG23 -0.00 -0.02 0.13 -0.04 1.22 1.29 1jcoA2 SER 9 H -0.00 0.13 0.06 -0.55 8.46 8.10 1jcoA2 SER 9 HA -0.00 0.00 0.40 -0.75 4.49 4.14 1jcoA2 SER 9 HB2 -0.00 0.18 -0.25 -0.04 3.95 3.83 1jcoA2 SER 9 HB3 -0.00 -0.00 0.15 -0.04 3.93 4.04 1jcoA2 ILE 10 H -0.00 0.36 0.48 -0.55 8.25 8.54 1jcoA2 ILE 10 HA 0.00 0.11 0.94 -0.75 4.18 4.48 1jcoA2 ILE 10 HB -0.00 0.01 0.04 -0.04 1.89 1.90 1jcoA2 ILE 10 HG12 -0.00 -0.02 -0.06 -0.04 1.49 1.36 1jcoA2 ILE 10 HG13 0.00 0.01 -0.18 -0.04 1.21 1.00 1jcoA2 ILE 10 HG23 -0.00 -0.00 0.05 -0.04 0.93 0.94 1jcoA2 ILE 10 HD13 0.01 -0.08 -0.42 -0.04 0.88 0.35 1jcoA2 CYS 11 H 0.00 0.13 0.08 -0.55 8.50 8.17 1jcoA2 CYS 11 HA 0.01 0.35 0.83 -0.75 4.58 5.01 1jcoA2 CYS 11 HB2 -0.00 0.06 -0.11 -0.04 2.97 2.87 1jcoA2 CYS 11 HB3 0.00 -0.07 0.05 -0.04 2.97 2.91 1jcoA2 SER 12 H 0.02 0.31 0.14 -0.55 8.46 8.39 1jcoA2 SER 12 HA 0.04 0.05 0.34 -0.75 4.49 4.16 1jcoA2 SER 12 HB2 0.04 0.08 0.18 -0.04 3.95 4.21 1jcoA2 SER 12 HB3 0.08 -0.28 0.19 -0.04 3.93 3.88 1jcoA2 LEU 13 H 0.05 0.18 0.25 -0.55 8.37 8.30 1jcoA2 LEU 13 HA 0.05 0.07 0.44 -0.75 4.35 4.17 1jcoA2 LEU 13 HB2 0.04 0.08 0.19 -0.04 1.64 1.91 1jcoA2 LEU 13 HB3 0.08 -0.04 0.11 -0.04 1.64 1.76 1jcoA2 LEU 13 HG 0.08 -0.06 0.08 -0.04 1.64 1.69 1jcoA2 LEU 13 HD13 0.03 0.01 0.05 -0.04 0.93 0.99 1jcoA2 LEU 13 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1jcoA2 TYR 14 H 0.19 0.03 -0.36 -0.55 8.29 7.61 1jcoA2 TYR 14 HA 0.02 0.12 0.42 -0.75 4.56 4.36 1jcoA2 TYR 14 HB2 0.01 -0.05 0.08 -0.04 3.06 3.06 1jcoA2 TYR 14 HB3 0.01 0.07 -0.07 -0.04 2.98 2.95 1jcoA2 TYR 14 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 1jcoA2 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1jcoA2 GLN 15 H 0.13 0.01 -0.24 -0.55 8.47 7.83 1jcoA2 GLN 15 HA 0.06 0.10 0.41 -0.75 4.36 4.18 1jcoA2 GLN 15 HB2 0.06 0.05 0.14 -0.04 2.15 2.36 1jcoA2 GLN 15 HB3 0.06 0.03 -0.01 -0.04 2.02 2.06 1jcoA2 GLN 15 HG2 0.10 -0.11 0.01 -0.04 2.40 2.36 1jcoA2 GLN 15 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 1jcoA2 GLN 15 HE21 0.07 -0.04 -0.06 -0.04 6.97 6.90 1jcoA2 GLN 15 HE22 0.05 0.04 -0.03 -0.04 7.69 7.70 1jcoA2 LEU 16 H 0.06 0.88 -0.05 -0.55 8.37 8.71 1jcoA2 LEU 16 HA 0.02 -0.00 0.34 -0.75 4.35 3.96 1jcoA2 LEU 16 HB2 0.03 0.02 0.12 -0.04 1.64 1.78 1jcoA2 LEU 16 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 1jcoA2 LEU 16 HG 0.01 0.04 -0.19 -0.04 1.64 1.47 1jcoA2 LEU 16 HD13 0.00 0.05 -0.21 -0.04 0.93 0.73 1jcoA2 LEU 16 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.68 1jcoA2 GLU 17 H 0.05 0.68 -0.15 -0.55 8.60 8.63 1jcoA2 GLU 17 HA 0.04 0.00 0.46 -0.75 4.29 4.04 1jcoA2 GLU 17 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 1jcoA2 GLU 17 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 1jcoA2 GLU 17 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1jcoA2 GLU 17 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1jcoA2 ASN 18 H -0.03 0.61 -0.18 -0.55 8.53 8.38 1jcoA2 ASN 18 HA -0.08 -0.03 0.38 -0.75 4.76 4.28 1jcoA2 ASN 18 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.97 1jcoA2 ASN 18 HB3 -0.06 -0.08 0.05 -0.04 2.79 2.66 1jcoA2 ASN 18 HD21 -0.09 -0.13 -0.30 -0.04 7.03 6.46 1jcoA2 ASN 18 HD22 -0.82 -0.13 -0.02 -0.04 7.74 6.72 1jcoA2 TYR 19 H 0.13 0.32 -0.64 -0.55 8.29 7.55 1jcoA2 TYR 19 HA -0.02 -0.08 0.39 -0.75 4.56 4.10 1jcoA2 TYR 19 HB2 -0.01 -0.13 0.09 -0.04 3.06 2.97 1jcoA2 TYR 19 HB3 -0.01 0.27 0.27 -0.04 2.98 3.47 1jcoA2 TYR 19 HD2 -0.01 -0.10 0.01 -0.04 7.15 7.02 1jcoA2 TYR 19 HE2 -0.00 -0.11 -0.06 -0.04 6.85 6.63 1jcoA2 CYS 20 H 0.25 0.22 -0.07 -0.55 8.50 8.36 1jcoA2 CYS 20 HA 0.07 -0.06 0.30 -0.75 4.58 4.13 1jcoA2 CYS 20 HB2 -0.05 0.18 -0.29 -0.04 2.97 2.78 1jcoA2 CYS 20 HB3 -0.11 0.01 0.02 -0.04 2.97 2.85 1jcoA2 ASN 21 H -0.10 0.03 0.08 -0.55 8.53 8.01 1jcoA2 ASN 21 HA -0.21 0.12 0.21 -0.75 4.76 4.13 1jcoA2 ASN 21 HB2 -0.16 0.06 -0.60 -0.04 2.88 2.14 1jcoA2 ASN 21 HB3 -0.05 -0.08 0.01 -0.04 2.79 2.63 1jcoA2 ASN 21 HD21 -0.07 -0.06 0.06 -0.04 7.03 6.92 1jcoA2 ASN 21 HD22 -0.08 -0.03 0.05 -0.04 7.74 7.63