============================================================================= 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 6.569 10.522 4.413 -99.200 -91.000 TYR 19 0.840 -1.969 4.434 -4.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA14 GLY 1 HA2 0.01 0.08 0.15 -0.51 4.01 3.74 1jcoA14 GLY 1 HA3 -0.04 -0.05 0.22 -0.51 4.01 3.64 1jcoA14 ILE 2 H -0.07 0.19 0.12 -0.55 8.25 7.94 1jcoA14 ILE 2 HA -0.01 0.14 0.49 -0.75 4.18 4.05 1jcoA14 ILE 2 HB -0.02 0.02 -0.01 -0.04 1.89 1.84 1jcoA14 ILE 2 HG12 -0.14 0.03 0.13 -0.04 1.49 1.48 1jcoA14 ILE 2 HG13 -0.21 -0.13 0.08 -0.04 1.21 0.92 1jcoA14 ILE 2 HG23 0.05 0.02 0.01 -0.04 0.93 0.96 1jcoA14 ILE 2 HD13 -0.08 0.03 -0.04 -0.04 0.88 0.74 1jcoA14 VAL 3 H -0.12 0.09 -0.10 -0.55 8.24 7.56 1jcoA14 VAL 3 HA -0.06 0.10 0.42 -0.75 4.13 3.84 1jcoA14 VAL 3 HB -0.11 -0.02 0.10 -0.04 2.12 2.05 1jcoA14 VAL 3 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 1jcoA14 VAL 3 HG23 -0.13 0.02 0.02 -0.04 0.95 0.81 1jcoA14 GLU 4 H -0.05 0.10 -0.25 -0.55 8.60 7.86 1jcoA14 GLU 4 HA -0.02 0.07 0.42 -0.75 4.29 4.00 1jcoA14 GLU 4 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 1jcoA14 GLU 4 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.95 1jcoA14 GLU 4 HG2 -0.02 0.19 0.09 -0.04 2.34 2.56 1jcoA14 GLU 4 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.08 1jcoA14 GLN 5 H -0.02 0.30 -0.32 -0.55 8.47 7.89 1jcoA14 GLN 5 HA -0.01 0.10 0.53 -0.75 4.36 4.24 1jcoA14 GLN 5 HB2 -0.01 0.18 0.13 -0.04 2.15 2.42 1jcoA14 GLN 5 HB3 -0.00 -0.03 -0.00 -0.04 2.02 1.94 1jcoA14 GLN 5 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 1jcoA14 GLN 5 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.37 1jcoA14 GLN 5 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1jcoA14 GLN 5 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1jcoA14 CYS 6 H -0.02 0.49 -0.21 -0.55 8.50 8.22 1jcoA14 CYS 6 HA -0.01 0.03 0.45 -0.75 4.58 4.30 1jcoA14 CYS 6 HB2 -0.01 -0.09 0.09 -0.04 2.97 2.92 1jcoA14 CYS 6 HB3 -0.02 0.09 0.16 -0.04 2.97 3.16 1jcoA14 CYS 7 H -0.02 0.21 -0.62 -0.55 8.50 7.53 1jcoA14 CYS 7 HA -0.01 -0.12 0.39 -0.75 4.58 4.08 1jcoA14 CYS 7 HB2 -0.02 0.13 0.21 -0.04 2.97 3.25 1jcoA14 CYS 7 HB3 -0.01 0.02 0.15 -0.04 2.97 3.09 1jcoA14 THR 8 H -0.01 0.07 0.34 -0.55 8.28 8.14 1jcoA14 THR 8 HA -0.00 -0.04 0.35 -0.75 4.39 3.94 1jcoA14 THR 8 HB -0.00 -0.12 -0.06 -0.04 4.32 4.10 1jcoA14 THR 8 HG23 -0.00 -0.05 0.14 -0.04 1.22 1.27 1jcoA14 SER 9 H -0.00 0.48 0.29 -0.55 8.46 8.68 1jcoA14 SER 9 HA -0.00 0.08 0.49 -0.75 4.49 4.31 1jcoA14 SER 9 HB2 0.00 0.01 -0.04 -0.04 3.95 3.87 1jcoA14 SER 9 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 1jcoA14 ILE 10 H 0.00 0.18 0.12 -0.55 8.25 8.00 1jcoA14 ILE 10 HA 0.00 0.20 0.94 -0.75 4.18 4.56 1jcoA14 ILE 10 HB 0.01 0.05 0.02 -0.04 1.89 1.93 1jcoA14 ILE 10 HG12 0.01 0.02 -0.02 -0.04 1.49 1.45 1jcoA14 ILE 10 HG13 0.01 -0.06 -0.26 -0.04 1.21 0.86 1jcoA14 ILE 10 HG23 0.00 0.01 0.12 -0.04 0.93 1.02 1jcoA14 ILE 10 HD13 0.02 -0.05 -0.18 -0.04 0.88 0.63 1jcoA14 CYS 11 H 0.01 0.26 0.05 -0.55 8.50 8.27 1jcoA14 CYS 11 HA 0.01 0.15 0.88 -0.75 4.58 4.86 1jcoA14 CYS 11 HB2 0.01 -0.00 0.07 -0.04 2.97 3.01 1jcoA14 CYS 11 HB3 0.01 0.02 0.01 -0.04 2.97 2.97 1jcoA14 SER 12 H 0.02 0.24 0.11 -0.55 8.46 8.28 1jcoA14 SER 12 HA 0.05 0.04 0.38 -0.75 4.49 4.21 1jcoA14 SER 12 HB2 0.08 -0.22 0.19 -0.04 3.95 3.96 1jcoA14 SER 12 HB3 0.05 0.11 0.11 -0.04 3.93 4.17 1jcoA14 LEU 13 H 0.05 0.19 -0.07 -0.55 8.37 8.00 1jcoA14 LEU 13 HA 0.05 0.13 0.42 -0.75 4.35 4.20 1jcoA14 LEU 13 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 1jcoA14 LEU 13 HB3 0.09 -0.01 0.07 -0.04 1.64 1.75 1jcoA14 LEU 13 HG 0.05 -0.05 0.11 -0.04 1.64 1.71 1jcoA14 LEU 13 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1jcoA14 LEU 13 HD23 0.12 0.02 -0.17 -0.04 0.89 0.81 1jcoA14 TYR 14 H 0.20 0.02 -0.42 -0.55 8.29 7.54 1jcoA14 TYR 14 HA 0.02 0.10 0.37 -0.75 4.56 4.29 1jcoA14 TYR 14 HB2 0.01 -0.07 0.06 -0.04 3.06 3.03 1jcoA14 TYR 14 HB3 0.01 0.08 -0.09 -0.04 2.98 2.94 1jcoA14 TYR 14 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.05 1jcoA14 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1jcoA14 GLN 15 H 0.12 0.21 -0.34 -0.55 8.47 7.92 1jcoA14 GLN 15 HA 0.06 0.07 0.41 -0.75 4.36 4.15 1jcoA14 GLN 15 HB2 0.06 0.23 0.19 -0.04 2.15 2.59 1jcoA14 GLN 15 HB3 0.06 -0.01 -0.04 -0.04 2.02 2.00 1jcoA14 GLN 15 HG2 0.08 -0.04 -0.02 -0.04 2.40 2.37 1jcoA14 GLN 15 HG3 0.06 -0.05 0.00 -0.04 2.39 2.36 1jcoA14 GLN 15 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 1jcoA14 GLN 15 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1jcoA14 LEU 16 H 0.05 0.42 -0.06 -0.55 8.37 8.24 1jcoA14 LEU 16 HA 0.04 0.03 0.49 -0.75 4.35 4.16 1jcoA14 LEU 16 HB2 0.02 0.01 0.24 -0.04 1.64 1.87 1jcoA14 LEU 16 HB3 -0.00 0.00 0.02 -0.04 1.64 1.62 1jcoA14 LEU 16 HG -0.09 -0.04 0.05 -0.04 1.64 1.51 1jcoA14 LEU 16 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1jcoA14 LEU 16 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1jcoA14 GLU 17 H 0.03 0.92 0.06 -0.55 8.60 9.07 1jcoA14 GLU 17 HA 0.00 0.00 0.42 -0.75 4.29 3.95 1jcoA14 GLU 17 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 1jcoA14 GLU 17 HB3 -0.21 0.03 -0.02 -0.04 1.99 1.75 1jcoA14 GLU 17 HG2 -0.03 0.01 0.08 -0.04 2.34 2.36 1jcoA14 GLU 17 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1jcoA14 ASN 18 H -0.05 0.54 -0.38 -0.55 8.53 8.09 1jcoA14 ASN 18 HA -0.10 0.01 0.49 -0.75 4.76 4.41 1jcoA14 ASN 18 HB2 -0.02 -0.02 0.16 -0.04 2.88 2.96 1jcoA14 ASN 18 HB3 -0.05 -0.07 0.04 -0.04 2.79 2.67 1jcoA14 ASN 18 HD21 0.03 -0.09 -0.25 -0.04 7.03 6.68 1jcoA14 ASN 18 HD22 -0.21 -0.12 -0.06 -0.04 7.74 7.31 1jcoA14 TYR 19 H 0.12 0.21 -0.49 -0.55 8.29 7.58 1jcoA14 TYR 19 HA -0.02 -0.08 0.42 -0.75 4.56 4.13 1jcoA14 TYR 19 HB2 -0.01 -0.09 0.18 -0.04 3.06 3.09 1jcoA14 TYR 19 HB3 -0.02 0.21 0.35 -0.04 2.98 3.48 1jcoA14 TYR 19 HD2 -0.01 -0.10 0.01 -0.04 7.15 7.00 1jcoA14 TYR 19 HE2 -0.01 -0.12 -0.06 -0.04 6.85 6.62 1jcoA14 CYS 20 H 0.27 0.21 -0.09 -0.55 8.50 8.34 1jcoA14 CYS 20 HA 0.10 -0.07 0.28 -0.75 4.58 4.14 1jcoA14 CYS 20 HB2 -0.10 0.20 -0.24 -0.04 2.97 2.79 1jcoA14 CYS 20 HB3 -0.04 -0.18 0.15 -0.04 2.97 2.86 1jcoA14 ASN 21 H -0.07 0.14 0.08 -0.55 8.53 8.14 1jcoA14 ASN 21 HA -0.23 0.17 0.29 -0.75 4.76 4.24 1jcoA14 ASN 21 HB2 0.04 -0.01 -0.54 -0.04 2.88 2.33 1jcoA14 ASN 21 HB3 -0.01 -0.05 0.01 -0.04 2.79 2.71 1jcoA14 ASN 21 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 1jcoA14 ASN 21 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74