============================================================================= 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 -4.520 -0.719 -12.133 -99.200 -91.000 TYR 19 0.840 3.573 4.855 -2.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA5 GLY 1 HA2 0.04 0.04 0.19 -0.51 4.01 3.77 1jcoA5 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 1jcoA5 ILE 2 H 0.03 0.20 0.10 -0.55 8.25 8.03 1jcoA5 ILE 2 HA 0.02 0.11 0.45 -0.75 4.18 4.01 1jcoA5 ILE 2 HB 0.02 0.01 -0.03 -0.04 1.89 1.85 1jcoA5 ILE 2 HG12 0.11 0.06 0.11 -0.04 1.49 1.72 1jcoA5 ILE 2 HG13 -0.09 -0.20 0.11 -0.04 1.21 0.98 1jcoA5 ILE 2 HG23 0.09 0.03 0.01 -0.04 0.93 1.01 1jcoA5 ILE 2 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 1jcoA5 VAL 3 H -0.06 0.08 -0.18 -0.55 8.24 7.54 1jcoA5 VAL 3 HA -0.04 0.10 0.31 -0.75 4.13 3.74 1jcoA5 VAL 3 HB -0.07 -0.04 0.06 -0.04 2.12 2.02 1jcoA5 VAL 3 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.72 1jcoA5 VAL 3 HG23 -0.10 0.02 -0.01 -0.04 0.95 0.81 1jcoA5 GLU 4 H -0.02 0.08 -0.35 -0.55 8.60 7.77 1jcoA5 GLU 4 HA -0.01 0.05 0.36 -0.75 4.29 3.93 1jcoA5 GLU 4 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1jcoA5 GLU 4 HB3 -0.00 0.09 -0.03 -0.04 1.99 2.01 1jcoA5 GLU 4 HG2 -0.01 0.00 0.08 -0.04 2.34 2.38 1jcoA5 GLU 4 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.28 1jcoA5 GLN 5 H -0.00 0.29 -0.32 -0.55 8.47 7.89 1jcoA5 GLN 5 HA 0.00 0.10 0.56 -0.75 4.36 4.27 1jcoA5 GLN 5 HB2 0.01 0.05 0.07 -0.04 2.15 2.23 1jcoA5 GLN 5 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 1jcoA5 GLN 5 HG2 0.01 -0.05 -0.07 -0.04 2.40 2.25 1jcoA5 GLN 5 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 1jcoA5 GLN 5 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1jcoA5 GLN 5 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1jcoA5 CYS 6 H -0.00 0.83 0.02 -0.55 8.50 8.80 1jcoA5 CYS 6 HA 0.00 0.03 0.44 -0.75 4.58 4.29 1jcoA5 CYS 6 HB2 -0.00 0.24 0.04 -0.04 2.97 3.21 1jcoA5 CYS 6 HB3 0.00 -0.11 0.07 -0.04 2.97 2.90 1jcoA5 CYS 7 H -0.01 0.15 -0.99 -0.55 8.50 7.10 1jcoA5 CYS 7 HA -0.01 -0.06 0.38 -0.75 4.58 4.13 1jcoA5 CYS 7 HB2 -0.01 0.19 0.18 -0.04 2.97 3.29 1jcoA5 CYS 7 HB3 -0.01 -0.05 0.20 -0.04 2.97 3.07 1jcoA5 THR 8 H -0.00 0.40 0.39 -0.55 8.28 8.51 1jcoA5 THR 8 HA -0.00 0.07 0.50 -0.75 4.39 4.20 1jcoA5 THR 8 HB -0.00 -0.16 0.11 -0.04 4.32 4.24 1jcoA5 THR 8 HG23 -0.00 0.02 -0.52 -0.04 1.22 0.67 1jcoA5 SER 9 H -0.00 0.08 0.04 -0.55 8.46 8.04 1jcoA5 SER 9 HA -0.00 0.08 0.40 -0.75 4.49 4.22 1jcoA5 SER 9 HB2 0.00 -0.04 0.21 -0.04 3.95 4.09 1jcoA5 SER 9 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 1jcoA5 ILE 10 H 0.00 0.11 0.09 -0.55 8.25 7.90 1jcoA5 ILE 10 HA 0.01 0.24 0.92 -0.75 4.18 4.59 1jcoA5 ILE 10 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1jcoA5 ILE 10 HG12 0.01 0.01 -0.03 -0.04 1.49 1.43 1jcoA5 ILE 10 HG13 0.01 -0.07 -0.28 -0.04 1.21 0.82 1jcoA5 ILE 10 HG23 0.00 -0.00 0.13 -0.04 0.93 1.02 1jcoA5 ILE 10 HD13 0.02 -0.06 -0.12 -0.04 0.88 0.68 1jcoA5 CYS 11 H 0.01 0.30 0.03 -0.55 8.50 8.30 1jcoA5 CYS 11 HA 0.01 0.13 0.88 -0.75 4.58 4.85 1jcoA5 CYS 11 HB2 0.01 0.20 -0.01 -0.04 2.97 3.13 1jcoA5 CYS 11 HB3 0.01 -0.01 0.09 -0.04 2.97 3.01 1jcoA5 SER 12 H 0.02 0.23 0.10 -0.55 8.46 8.27 1jcoA5 SER 12 HA 0.05 0.04 0.36 -0.75 4.49 4.18 1jcoA5 SER 12 HB2 0.05 0.10 -0.06 -0.04 3.95 3.99 1jcoA5 SER 12 HB3 0.08 -0.18 0.19 -0.04 3.93 3.98 1jcoA5 LEU 13 H 0.05 0.16 -0.14 -0.55 8.37 7.90 1jcoA5 LEU 13 HA 0.06 0.14 0.45 -0.75 4.35 4.24 1jcoA5 LEU 13 HB2 0.06 -0.01 0.09 -0.04 1.64 1.74 1jcoA5 LEU 13 HB3 0.12 0.04 -0.03 -0.04 1.64 1.72 1jcoA5 LEU 13 HG 0.04 0.04 0.02 -0.04 1.64 1.70 1jcoA5 LEU 13 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 1jcoA5 LEU 13 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1jcoA5 TYR 14 H 0.21 0.01 -0.43 -0.55 8.29 7.53 1jcoA5 TYR 14 HA 0.02 0.10 0.36 -0.75 4.56 4.29 1jcoA5 TYR 14 HB2 0.01 -0.08 0.05 -0.04 3.06 3.01 1jcoA5 TYR 14 HB3 0.01 0.08 -0.10 -0.04 2.98 2.94 1jcoA5 TYR 14 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1jcoA5 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1jcoA5 GLN 15 H 0.13 0.19 -0.32 -0.55 8.47 7.92 1jcoA5 GLN 15 HA 0.07 0.08 0.42 -0.75 4.36 4.17 1jcoA5 GLN 15 HB2 0.07 0.17 0.19 -0.04 2.15 2.54 1jcoA5 GLN 15 HB3 0.07 -0.00 -0.05 -0.04 2.02 2.00 1jcoA5 GLN 15 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.40 1jcoA5 GLN 15 HG3 0.06 -0.07 0.03 -0.04 2.39 2.37 1jcoA5 GLN 15 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.93 1jcoA5 GLN 15 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 1jcoA5 LEU 16 H 0.06 0.50 -0.01 -0.55 8.37 8.38 1jcoA5 LEU 16 HA 0.05 0.02 0.43 -0.75 4.35 4.10 1jcoA5 LEU 16 HB2 0.03 0.05 0.20 -0.04 1.64 1.88 1jcoA5 LEU 16 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 1jcoA5 LEU 16 HG -0.08 -0.03 0.06 -0.04 1.64 1.55 1jcoA5 LEU 16 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1jcoA5 LEU 16 HD23 -0.04 0.00 0.01 -0.04 0.89 0.82 1jcoA5 GLU 17 H 0.04 0.85 0.01 -0.55 8.60 8.95 1jcoA5 GLU 17 HA 0.01 0.00 0.42 -0.75 4.29 3.97 1jcoA5 GLU 17 HB2 -0.10 0.00 0.11 -0.04 2.09 2.06 1jcoA5 GLU 17 HB3 -0.07 -0.04 0.04 -0.04 1.99 1.88 1jcoA5 GLU 17 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 1jcoA5 GLU 17 HG3 0.03 0.03 0.12 -0.04 2.34 2.49 1jcoA5 ASN 18 H -0.02 0.49 -0.39 -0.55 8.53 8.07 1jcoA5 ASN 18 HA -0.07 -0.01 0.47 -0.75 4.76 4.39 1jcoA5 ASN 18 HB2 0.00 -0.00 0.20 -0.04 2.88 3.04 1jcoA5 ASN 18 HB3 -0.03 -0.08 0.04 -0.04 2.79 2.67 1jcoA5 ASN 18 HD21 0.04 -0.13 -0.33 -0.04 7.03 6.57 1jcoA5 ASN 18 HD22 -0.26 -0.14 -0.04 -0.04 7.74 7.26 1jcoA5 TYR 19 H 0.13 0.31 -0.44 -0.55 8.29 7.74 1jcoA5 TYR 19 HA -0.01 -0.10 0.39 -0.75 4.56 4.09 1jcoA5 TYR 19 HB2 -0.00 -0.12 0.16 -0.04 3.06 3.06 1jcoA5 TYR 19 HB3 -0.01 0.24 0.30 -0.04 2.98 3.47 1jcoA5 TYR 19 HD2 -0.01 -0.10 -0.03 -0.04 7.15 6.97 1jcoA5 TYR 19 HE2 -0.00 -0.13 -0.04 -0.04 6.85 6.64 1jcoA5 CYS 20 H 0.25 0.19 -0.16 -0.55 8.50 8.23 1jcoA5 CYS 20 HA 0.12 -0.07 0.27 -0.75 4.58 4.15 1jcoA5 CYS 20 HB2 -0.02 0.14 -0.28 -0.04 2.97 2.76 1jcoA5 CYS 20 HB3 -0.07 0.07 0.03 -0.04 2.97 2.96 1jcoA5 ASN 21 H -0.05 0.12 0.09 -0.55 8.53 8.14 1jcoA5 ASN 21 HA -0.19 0.15 0.27 -0.75 4.76 4.24 1jcoA5 ASN 21 HB2 0.03 0.13 -0.51 -0.04 2.88 2.49 1jcoA5 ASN 21 HB3 0.01 -0.06 -0.02 -0.04 2.79 2.68 1jcoA5 ASN 21 HD21 -0.06 -0.03 0.08 -0.04 7.03 6.97 1jcoA5 ASN 21 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.66