============================================================================= 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 -5.273 5.913 -10.076 -99.200 -91.000 TYR 19 0.840 3.291 6.549 0.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA16 GLY 1 HA2 0.04 0.07 0.17 -0.51 4.01 3.77 1jcoA16 GLY 1 HA3 -0.01 -0.03 0.20 -0.51 4.01 3.65 1jcoA16 ILE 2 H 0.03 0.20 0.11 -0.55 8.25 8.03 1jcoA16 ILE 2 HA 0.03 0.11 0.41 -0.75 4.18 3.98 1jcoA16 ILE 2 HB 0.04 0.03 -0.03 -0.04 1.89 1.89 1jcoA16 ILE 2 HG12 0.11 0.03 0.12 -0.04 1.49 1.71 1jcoA16 ILE 2 HG13 -0.07 -0.16 0.08 -0.04 1.21 1.02 1jcoA16 ILE 2 HG23 0.10 0.03 0.01 -0.04 0.93 1.02 1jcoA16 ILE 2 HD13 0.12 0.04 -0.03 -0.04 0.88 0.97 1jcoA16 VAL 3 H -0.06 0.07 -0.24 -0.55 8.24 7.47 1jcoA16 VAL 3 HA -0.03 0.11 0.38 -0.75 4.13 3.85 1jcoA16 VAL 3 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 1jcoA16 VAL 3 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 1jcoA16 VAL 3 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.82 1jcoA16 GLU 4 H -0.02 0.10 -0.25 -0.55 8.60 7.87 1jcoA16 GLU 4 HA -0.01 0.05 0.43 -0.75 4.29 4.01 1jcoA16 GLU 4 HB2 -0.01 0.14 0.12 -0.04 2.09 2.30 1jcoA16 GLU 4 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.93 1jcoA16 GLU 4 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1jcoA16 GLU 4 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 1jcoA16 GLN 5 H -0.00 0.44 -0.21 -0.55 8.47 8.16 1jcoA16 GLN 5 HA 0.00 0.10 0.55 -0.75 4.36 4.26 1jcoA16 GLN 5 HB2 0.01 0.15 0.09 -0.04 2.15 2.37 1jcoA16 GLN 5 HB3 0.01 -0.02 -0.06 -0.04 2.02 1.91 1jcoA16 GLN 5 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1jcoA16 GLN 5 HG3 0.01 -0.00 0.01 -0.04 2.39 2.36 1jcoA16 GLN 5 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1jcoA16 GLN 5 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1jcoA16 CYS 6 H 0.00 0.48 -0.19 -0.55 8.50 8.23 1jcoA16 CYS 6 HA 0.01 0.08 0.53 -0.75 4.58 4.44 1jcoA16 CYS 6 HB2 0.01 0.07 0.13 -0.04 2.97 3.14 1jcoA16 CYS 6 HB3 0.00 -0.08 -0.02 -0.04 2.97 2.84 1jcoA16 CYS 7 H -0.00 0.12 -0.70 -0.55 8.50 7.37 1jcoA16 CYS 7 HA -0.01 -0.13 0.34 -0.75 4.58 4.03 1jcoA16 CYS 7 HB2 -0.01 0.16 0.19 -0.04 2.97 3.27 1jcoA16 CYS 7 HB3 -0.00 -0.03 0.10 -0.04 2.97 2.99 1jcoA16 THR 8 H -0.00 0.09 0.11 -0.55 8.28 7.92 1jcoA16 THR 8 HA -0.00 -0.08 0.34 -0.75 4.39 3.90 1jcoA16 THR 8 HB 0.00 -0.13 0.10 -0.04 4.32 4.25 1jcoA16 THR 8 HG23 0.00 -0.05 0.12 -0.04 1.22 1.25 1jcoA16 SER 9 H -0.00 0.08 0.13 -0.55 8.46 8.12 1jcoA16 SER 9 HA -0.00 0.00 0.35 -0.75 4.49 4.09 1jcoA16 SER 9 HB2 0.00 0.17 0.27 -0.04 3.95 4.36 1jcoA16 SER 9 HB3 0.00 -0.04 0.17 -0.04 3.93 4.02 1jcoA16 ILE 10 H 0.01 0.14 0.19 -0.55 8.25 8.03 1jcoA16 ILE 10 HA 0.01 0.15 0.89 -0.75 4.18 4.46 1jcoA16 ILE 10 HB 0.01 0.03 0.03 -0.04 1.89 1.91 1jcoA16 ILE 10 HG12 0.02 0.02 -0.01 -0.04 1.49 1.47 1jcoA16 ILE 10 HG13 0.02 -0.05 -0.31 -0.04 1.21 0.82 1jcoA16 ILE 10 HG23 0.01 0.01 0.17 -0.04 0.93 1.08 1jcoA16 ILE 10 HD13 0.01 -0.05 -0.02 -0.04 0.88 0.79 1jcoA16 CYS 11 H 0.01 0.26 0.04 -0.55 8.50 8.27 1jcoA16 CYS 11 HA 0.02 0.13 0.95 -0.75 4.58 4.92 1jcoA16 CYS 11 HB2 0.02 -0.04 -0.01 -0.04 2.97 2.90 1jcoA16 CYS 11 HB3 0.01 0.15 -0.12 -0.04 2.97 2.97 1jcoA16 SER 12 H 0.03 0.23 0.12 -0.55 8.46 8.30 1jcoA16 SER 12 HA 0.07 0.03 0.36 -0.75 4.49 4.20 1jcoA16 SER 12 HB2 0.05 0.06 0.18 -0.04 3.95 4.20 1jcoA16 SER 12 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 1jcoA16 LEU 13 H 0.05 0.14 -0.35 -0.55 8.37 7.67 1jcoA16 LEU 13 HA 0.02 0.14 0.37 -0.75 4.35 4.12 1jcoA16 LEU 13 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 1jcoA16 LEU 13 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 1jcoA16 LEU 13 HG -0.07 -0.02 -0.31 -0.04 1.64 1.20 1jcoA16 LEU 13 HD13 -0.03 0.01 0.02 -0.04 0.93 0.90 1jcoA16 LEU 13 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.79 1jcoA16 TYR 14 H 0.16 0.02 -0.45 -0.55 8.29 7.47 1jcoA16 TYR 14 HA 0.02 0.10 0.39 -0.75 4.56 4.31 1jcoA16 TYR 14 HB2 0.01 -0.05 0.06 -0.04 3.06 3.04 1jcoA16 TYR 14 HB3 0.01 0.07 -0.07 -0.04 2.98 2.95 1jcoA16 TYR 14 HD2 0.01 -0.01 0.01 -0.04 7.15 7.11 1jcoA16 TYR 14 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1jcoA16 GLN 15 H 0.13 0.18 -0.32 -0.55 8.47 7.92 1jcoA16 GLN 15 HA 0.12 0.07 0.47 -0.75 4.36 4.26 1jcoA16 GLN 15 HB2 0.07 0.00 0.08 -0.04 2.15 2.26 1jcoA16 GLN 15 HB3 0.08 -0.13 0.19 -0.04 2.02 2.11 1jcoA16 GLN 15 HG2 0.06 0.20 0.11 -0.04 2.40 2.73 1jcoA16 GLN 15 HG3 0.08 -0.03 -0.40 -0.04 2.39 2.00 1jcoA16 GLN 15 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1jcoA16 GLN 15 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 1jcoA16 LEU 16 H 0.06 0.48 -0.06 -0.55 8.37 8.31 1jcoA16 LEU 16 HA 0.10 0.03 0.43 -0.75 4.35 4.15 1jcoA16 LEU 16 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1jcoA16 LEU 16 HB3 -0.00 0.04 0.04 -0.04 1.64 1.67 1jcoA16 LEU 16 HG -0.07 -0.01 0.05 -0.04 1.64 1.58 1jcoA16 LEU 16 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1jcoA16 LEU 16 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 1jcoA16 GLU 17 H 0.01 0.95 -0.04 -0.55 8.60 8.98 1jcoA16 GLU 17 HA -0.01 0.00 0.41 -0.75 4.29 3.93 1jcoA16 GLU 17 HB2 -0.15 0.05 0.07 -0.04 2.09 2.03 1jcoA16 GLU 17 HB3 -0.21 0.03 0.14 -0.04 1.99 1.90 1jcoA16 GLU 17 HG2 -0.15 0.01 -0.07 -0.04 2.34 2.09 1jcoA16 GLU 17 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.26 1jcoA16 ASN 18 H 0.08 0.70 -0.13 -0.55 8.53 8.62 1jcoA16 ASN 18 HA 0.06 -0.03 0.37 -0.75 4.76 4.41 1jcoA16 ASN 18 HB2 0.10 0.10 0.14 -0.04 2.88 3.19 1jcoA16 ASN 18 HB3 0.07 -0.05 0.08 -0.04 2.79 2.85 1jcoA16 ASN 18 HD21 0.14 -0.06 -0.06 -0.04 7.03 7.02 1jcoA16 ASN 18 HD22 0.28 -0.12 -0.05 -0.04 7.74 7.81 1jcoA16 TYR 19 H 0.16 0.17 -1.09 -0.55 8.29 6.98 1jcoA16 TYR 19 HA 0.01 -0.06 0.30 -0.75 4.56 4.06 1jcoA16 TYR 19 HB2 0.01 -0.08 0.20 -0.04 3.06 3.15 1jcoA16 TYR 19 HB3 -0.00 0.11 0.07 -0.04 2.98 3.12 1jcoA16 TYR 19 HD2 0.00 -0.01 -0.17 -0.04 7.15 6.93 1jcoA16 TYR 19 HE2 0.00 -0.07 0.00 -0.04 6.85 6.75 1jcoA16 CYS 20 H 0.10 0.36 -0.74 -0.55 8.50 7.68 1jcoA16 CYS 20 HA 0.09 -0.16 0.32 -0.75 4.58 4.09 1jcoA16 CYS 20 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 1jcoA16 CYS 20 HB3 0.02 -0.06 0.04 -0.04 2.97 2.93 1jcoA16 ASN 21 H 0.07 -0.02 0.08 -0.55 8.53 8.12 1jcoA16 ASN 21 HA -0.04 0.30 0.83 -0.75 4.76 5.09 1jcoA16 ASN 21 HB2 0.09 0.11 -0.03 -0.04 2.88 3.01 1jcoA16 ASN 21 HB3 0.08 -0.06 0.10 -0.04 2.79 2.86 1jcoA16 ASN 21 HD21 0.05 -0.03 0.04 -0.04 7.03 7.05 1jcoA16 ASN 21 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74