============================================================================= 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 -4.031 3.239 -10.796 -99.200 -91.000 TYR 19 0.840 2.743 6.022 1.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA4 GLY 1 HA2 -0.07 0.07 0.17 -0.51 4.01 3.67 1jcoA4 GLY 1 HA3 -0.08 -0.03 0.21 -0.51 4.01 3.60 1jcoA4 ILE 2 H -0.19 0.21 0.12 -0.55 8.25 7.83 1jcoA4 ILE 2 HA -0.08 0.09 0.43 -0.75 4.18 3.87 1jcoA4 ILE 2 HB -0.11 0.04 0.03 -0.04 1.89 1.82 1jcoA4 ILE 2 HG12 -0.53 0.02 0.12 -0.04 1.49 1.06 1jcoA4 ILE 2 HG13 -0.23 -0.10 0.01 -0.04 1.21 0.85 1jcoA4 ILE 2 HG23 -0.16 0.03 0.05 -0.04 0.93 0.81 1jcoA4 ILE 2 HD13 -0.27 0.03 -0.01 -0.04 0.88 0.60 1jcoA4 VAL 3 H -0.11 0.08 -0.23 -0.55 8.24 7.42 1jcoA4 VAL 3 HA -0.03 0.13 0.35 -0.75 4.13 3.82 1jcoA4 VAL 3 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1jcoA4 VAL 3 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1jcoA4 VAL 3 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 1jcoA4 GLU 4 H -0.04 0.12 -0.28 -0.55 8.60 7.85 1jcoA4 GLU 4 HA -0.02 0.05 0.40 -0.75 4.29 3.97 1jcoA4 GLU 4 HB2 -0.03 0.20 0.13 -0.04 2.09 2.35 1jcoA4 GLU 4 HB3 -0.02 0.01 -0.05 -0.04 1.99 1.89 1jcoA4 GLU 4 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1jcoA4 GLU 4 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1jcoA4 GLN 5 H -0.03 0.41 -0.22 -0.55 8.47 8.08 1jcoA4 GLN 5 HA -0.02 0.08 0.57 -0.75 4.36 4.25 1jcoA4 GLN 5 HB2 -0.02 0.00 0.06 -0.04 2.15 2.15 1jcoA4 GLN 5 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1jcoA4 GLN 5 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 1jcoA4 GLN 5 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.31 1jcoA4 GLN 5 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1jcoA4 GLN 5 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 1jcoA4 CYS 6 H -0.03 0.66 -0.07 -0.55 8.50 8.51 1jcoA4 CYS 6 HA -0.01 0.04 0.54 -0.75 4.58 4.39 1jcoA4 CYS 6 HB2 -0.02 -0.10 0.08 -0.04 2.97 2.90 1jcoA4 CYS 6 HB3 -0.02 0.12 0.08 -0.04 2.97 3.10 1jcoA4 CYS 7 H -0.01 0.12 -0.82 -0.55 8.50 7.24 1jcoA4 CYS 7 HA -0.01 -0.04 0.31 -0.75 4.58 4.09 1jcoA4 CYS 7 HB2 -0.01 0.06 0.16 -0.04 2.97 3.14 1jcoA4 CYS 7 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 1jcoA4 THR 8 H -0.01 0.13 -0.71 -0.55 8.28 7.14 1jcoA4 THR 8 HA -0.00 -0.09 0.31 -0.75 4.39 3.85 1jcoA4 THR 8 HB -0.00 -0.07 0.02 -0.04 4.32 4.23 1jcoA4 THR 8 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 1jcoA4 SER 9 H -0.00 0.10 0.40 -0.55 8.46 8.41 1jcoA4 SER 9 HA -0.00 -0.05 0.36 -0.75 4.49 4.05 1jcoA4 SER 9 HB2 0.00 0.13 0.10 -0.04 3.95 4.14 1jcoA4 SER 9 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.97 1jcoA4 ILE 10 H 0.00 0.05 0.15 -0.55 8.25 7.90 1jcoA4 ILE 10 HA -0.00 0.23 0.85 -0.75 4.18 4.50 1jcoA4 ILE 10 HB -0.00 0.04 -0.01 -0.04 1.89 1.87 1jcoA4 ILE 10 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 1jcoA4 ILE 10 HG13 0.00 -0.07 -0.25 -0.04 1.21 0.85 1jcoA4 ILE 10 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.96 1jcoA4 ILE 10 HD13 -0.01 -0.00 -0.43 -0.04 0.88 0.40 1jcoA4 CYS 11 H 0.00 0.29 0.03 -0.55 8.50 8.27 1jcoA4 CYS 11 HA 0.01 0.10 0.84 -0.75 4.58 4.77 1jcoA4 CYS 11 HB2 0.01 -0.05 0.04 -0.04 2.97 2.93 1jcoA4 CYS 11 HB3 0.01 -0.01 0.05 -0.04 2.97 2.98 1jcoA4 SER 12 H 0.03 0.22 0.12 -0.55 8.46 8.28 1jcoA4 SER 12 HA 0.07 0.02 0.41 -0.75 4.49 4.24 1jcoA4 SER 12 HB2 0.05 0.14 -0.19 -0.04 3.95 3.91 1jcoA4 SER 12 HB3 0.11 -0.18 0.12 -0.04 3.93 3.94 1jcoA4 LEU 13 H 0.01 0.20 0.02 -0.55 8.37 8.05 1jcoA4 LEU 13 HA -0.02 0.12 0.34 -0.75 4.35 4.04 1jcoA4 LEU 13 HB2 -0.13 0.05 0.05 -0.04 1.64 1.57 1jcoA4 LEU 13 HB3 -0.06 0.06 0.08 -0.04 1.64 1.68 1jcoA4 LEU 13 HG -0.32 -0.11 -0.00 -0.04 1.64 1.17 1jcoA4 LEU 13 HD13 -0.32 0.03 -0.04 -0.04 0.93 0.56 1jcoA4 LEU 13 HD23 -0.03 0.01 0.06 -0.04 0.89 0.90 1jcoA4 TYR 14 H 0.07 0.01 -0.46 -0.55 8.29 7.36 1jcoA4 TYR 14 HA 0.02 0.08 0.36 -0.75 4.56 4.27 1jcoA4 TYR 14 HB2 0.01 -0.07 0.04 -0.04 3.06 3.00 1jcoA4 TYR 14 HB3 0.01 0.08 -0.05 -0.04 2.98 2.99 1jcoA4 TYR 14 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 1jcoA4 TYR 14 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1jcoA4 GLN 15 H 0.11 0.28 -0.28 -0.55 8.47 8.03 1jcoA4 GLN 15 HA 0.08 0.04 0.41 -0.75 4.36 4.14 1jcoA4 GLN 15 HB2 0.05 0.35 0.23 -0.04 2.15 2.75 1jcoA4 GLN 15 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 1jcoA4 GLN 15 HG2 0.06 -0.06 -0.02 -0.04 2.40 2.34 1jcoA4 GLN 15 HG3 0.04 -0.06 -0.03 -0.04 2.39 2.30 1jcoA4 GLN 15 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 1jcoA4 GLN 15 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1jcoA4 LEU 16 H 0.04 0.40 -0.07 -0.55 8.37 8.20 1jcoA4 LEU 16 HA 0.07 0.04 0.46 -0.75 4.35 4.17 1jcoA4 LEU 16 HB2 0.01 0.01 0.18 -0.04 1.64 1.81 1jcoA4 LEU 16 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 1jcoA4 LEU 16 HG 0.02 0.22 0.03 -0.04 1.64 1.87 1jcoA4 LEU 16 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.84 1jcoA4 LEU 16 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.78 1jcoA4 GLU 17 H 0.02 0.93 0.07 -0.55 8.60 9.08 1jcoA4 GLU 17 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 1jcoA4 GLU 17 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 1jcoA4 GLU 17 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1jcoA4 GLU 17 HG2 -0.07 -0.05 0.01 -0.04 2.34 2.19 1jcoA4 GLU 17 HG3 -0.05 0.07 0.14 -0.04 2.34 2.46 1jcoA4 ASN 18 H 0.10 0.59 -0.37 -0.55 8.53 8.30 1jcoA4 ASN 18 HA 0.08 -0.06 0.34 -0.75 4.76 4.37 1jcoA4 ASN 18 HB2 0.10 0.06 0.23 -0.04 2.88 3.24 1jcoA4 ASN 18 HB3 0.08 -0.08 0.01 -0.04 2.79 2.77 1jcoA4 ASN 18 HD21 0.07 -0.03 -0.10 -0.04 7.03 6.92 1jcoA4 ASN 18 HD22 0.05 -0.10 -0.06 -0.04 7.74 7.59 1jcoA4 TYR 19 H 0.18 0.28 -0.73 -0.55 8.29 7.47 1jcoA4 TYR 19 HA 0.01 -0.07 0.38 -0.75 4.56 4.13 1jcoA4 TYR 19 HB2 0.01 -0.07 0.19 -0.04 3.06 3.15 1jcoA4 TYR 19 HB3 0.01 0.11 0.24 -0.04 2.98 3.30 1jcoA4 TYR 19 HD2 0.01 -0.02 0.08 -0.04 7.15 7.17 1jcoA4 TYR 19 HE2 0.00 -0.07 0.02 -0.04 6.85 6.76 1jcoA4 CYS 20 H -0.04 0.15 -0.10 -0.55 8.50 7.96 1jcoA4 CYS 20 HA -0.22 -0.07 0.28 -0.75 4.58 3.82 1jcoA4 CYS 20 HB2 -0.03 0.18 -0.24 -0.04 2.97 2.84 1jcoA4 CYS 20 HB3 -0.07 0.02 0.03 -0.04 2.97 2.91 1jcoA4 ASN 21 H -0.13 0.02 0.09 -0.55 8.53 7.97 1jcoA4 ASN 21 HA -0.11 0.19 0.35 -0.75 4.76 4.43 1jcoA4 ASN 21 HB2 -0.32 0.08 -0.45 -0.04 2.88 2.15 1jcoA4 ASN 21 HB3 -0.12 -0.05 -0.01 -0.04 2.79 2.57 1jcoA4 ASN 21 HD21 -0.07 -0.03 -0.01 -0.04 7.03 6.88 1jcoA4 ASN 21 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69