============================================================================= 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 6.401 4.787 9.871 -99.200 -91.000 TYR 19 0.840 -2.882 5.119 -2.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA7 GLY 1 HA2 -0.09 0.07 0.17 -0.51 4.01 3.65 1jcoA7 GLY 1 HA3 -0.09 -0.04 0.20 -0.51 4.01 3.57 1jcoA7 ILE 2 H -0.22 0.20 0.12 -0.55 8.25 7.80 1jcoA7 ILE 2 HA -0.08 0.11 0.48 -0.75 4.18 3.94 1jcoA7 ILE 2 HB -0.10 0.03 -0.01 -0.04 1.89 1.77 1jcoA7 ILE 2 HG12 -0.51 0.07 0.11 -0.04 1.49 1.13 1jcoA7 ILE 2 HG13 -0.26 -0.22 0.14 -0.04 1.21 0.82 1jcoA7 ILE 2 HG23 -0.12 0.03 0.02 -0.04 0.93 0.81 1jcoA7 ILE 2 HD13 -0.18 0.03 -0.01 -0.04 0.88 0.68 1jcoA7 VAL 3 H -0.11 0.09 -0.15 -0.55 8.24 7.52 1jcoA7 VAL 3 HA -0.04 0.14 0.28 -0.75 4.13 3.75 1jcoA7 VAL 3 HB -0.04 0.03 0.05 -0.04 2.12 2.12 1jcoA7 VAL 3 HG13 -0.05 -0.04 -0.01 -0.04 0.97 0.83 1jcoA7 VAL 3 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1jcoA7 GLU 4 H -0.05 0.14 -0.37 -0.55 8.60 7.78 1jcoA7 GLU 4 HA -0.02 0.05 0.42 -0.75 4.29 3.99 1jcoA7 GLU 4 HB2 -0.03 0.10 0.09 -0.04 2.09 2.21 1jcoA7 GLU 4 HB3 -0.02 0.04 -0.06 -0.04 1.99 1.91 1jcoA7 GLU 4 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 1jcoA7 GLU 4 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1jcoA7 GLN 5 H -0.04 0.29 -0.25 -0.55 8.47 7.93 1jcoA7 GLN 5 HA -0.02 0.08 0.58 -0.75 4.36 4.24 1jcoA7 GLN 5 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 1jcoA7 GLN 5 HB3 -0.03 0.00 0.00 -0.04 2.02 1.95 1jcoA7 GLN 5 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1jcoA7 GLN 5 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.30 1jcoA7 GLN 5 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 1jcoA7 GLN 5 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 1jcoA7 CYS 6 H -0.04 0.84 -0.05 -0.55 8.50 8.71 1jcoA7 CYS 6 HA -0.02 0.10 0.67 -0.75 4.58 4.58 1jcoA7 CYS 6 HB2 -0.04 0.18 0.03 -0.04 2.97 3.10 1jcoA7 CYS 6 HB3 -0.02 -0.12 0.12 -0.04 2.97 2.90 1jcoA7 CYS 7 H -0.02 0.09 -0.70 -0.55 8.50 7.32 1jcoA7 CYS 7 HA -0.02 -0.05 0.35 -0.75 4.58 4.12 1jcoA7 CYS 7 HB2 -0.02 0.18 0.16 -0.04 2.97 3.26 1jcoA7 CYS 7 HB3 -0.01 -0.13 0.03 -0.04 2.97 2.82 1jcoA7 THR 8 H -0.01 0.06 -0.26 -0.55 8.28 7.52 1jcoA7 THR 8 HA -0.01 -0.12 0.33 -0.75 4.39 3.84 1jcoA7 THR 8 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 1jcoA7 THR 8 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.16 1jcoA7 SER 9 H -0.01 -0.04 0.23 -0.55 8.46 8.09 1jcoA7 SER 9 HA -0.01 -0.06 0.37 -0.75 4.49 4.04 1jcoA7 SER 9 HB2 -0.01 0.12 0.07 -0.04 3.95 4.09 1jcoA7 SER 9 HB3 -0.01 -0.07 0.17 -0.04 3.93 3.98 1jcoA7 ILE 10 H -0.02 0.03 0.19 -0.55 8.25 7.91 1jcoA7 ILE 10 HA -0.02 0.33 0.93 -0.75 4.18 4.66 1jcoA7 ILE 10 HB -0.03 0.02 -0.09 -0.04 1.89 1.75 1jcoA7 ILE 10 HG12 -0.04 0.06 -0.39 -0.04 1.49 1.08 1jcoA7 ILE 10 HG13 -0.03 0.08 -0.04 -0.04 1.21 1.18 1jcoA7 ILE 10 HG23 -0.04 -0.05 -0.03 -0.04 0.93 0.77 1jcoA7 ILE 10 HD13 -0.07 -0.06 -0.08 -0.04 0.88 0.63 1jcoA7 CYS 11 H -0.02 0.25 0.06 -0.55 8.50 8.25 1jcoA7 CYS 11 HA -0.01 0.12 0.86 -0.75 4.58 4.79 1jcoA7 CYS 11 HB2 0.00 -0.03 0.03 -0.04 2.97 2.93 1jcoA7 CYS 11 HB3 -0.01 0.12 0.02 -0.04 2.97 3.07 1jcoA7 SER 12 H 0.01 0.21 0.12 -0.55 8.46 8.25 1jcoA7 SER 12 HA 0.03 0.02 0.41 -0.75 4.49 4.20 1jcoA7 SER 12 HB2 0.09 0.10 0.07 -0.04 3.95 4.17 1jcoA7 SER 12 HB3 0.05 0.14 -0.22 -0.04 3.93 3.86 1jcoA7 LEU 13 H -0.20 0.20 0.02 -0.55 8.37 7.85 1jcoA7 LEU 13 HA -0.10 0.12 0.33 -0.75 4.35 3.94 1jcoA7 LEU 13 HB2 -0.19 0.06 0.08 -0.04 1.64 1.55 1jcoA7 LEU 13 HB3 -0.51 -0.01 0.07 -0.04 1.64 1.15 1jcoA7 LEU 13 HG -0.10 -0.03 0.09 -0.04 1.64 1.56 1jcoA7 LEU 13 HD13 -0.09 0.02 -0.00 -0.04 0.93 0.81 1jcoA7 LEU 13 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.49 1jcoA7 TYR 14 H -0.45 0.01 -0.45 -0.55 8.29 6.85 1jcoA7 TYR 14 HA 0.02 0.08 0.35 -0.75 4.56 4.25 1jcoA7 TYR 14 HB2 0.01 0.00 -0.01 -0.04 3.06 3.02 1jcoA7 TYR 14 HB3 0.01 0.07 0.02 -0.04 2.98 3.04 1jcoA7 TYR 14 HD2 0.01 0.02 0.01 -0.04 7.15 7.14 1jcoA7 TYR 14 HE2 0.01 0.03 0.00 -0.04 6.85 6.85 1jcoA7 GLN 15 H 0.08 0.33 -0.29 -0.55 8.47 8.04 1jcoA7 GLN 15 HA 0.08 0.04 0.42 -0.75 4.36 4.14 1jcoA7 GLN 15 HB2 0.03 0.44 0.28 -0.04 2.15 2.85 1jcoA7 GLN 15 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 1jcoA7 GLN 15 HG2 0.07 -0.09 -0.02 -0.04 2.40 2.32 1jcoA7 GLN 15 HG3 0.04 -0.03 -0.04 -0.04 2.39 2.31 1jcoA7 GLN 15 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.91 1jcoA7 GLN 15 HE22 0.03 0.02 -0.02 -0.04 7.69 7.67 1jcoA7 LEU 16 H 0.01 0.40 -0.02 -0.55 8.37 8.21 1jcoA7 LEU 16 HA 0.05 0.03 0.45 -0.75 4.35 4.13 1jcoA7 LEU 16 HB2 -0.01 -0.00 0.17 -0.04 1.64 1.76 1jcoA7 LEU 16 HB3 0.02 0.00 -0.00 -0.04 1.64 1.62 1jcoA7 LEU 16 HG -0.00 0.01 -0.00 -0.04 1.64 1.61 1jcoA7 LEU 16 HD13 0.04 -0.01 0.03 -0.04 0.93 0.94 1jcoA7 LEU 16 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1jcoA7 GLU 17 H 0.03 0.95 0.02 -0.55 8.60 9.06 1jcoA7 GLU 17 HA 0.05 -0.01 0.41 -0.75 4.29 3.99 1jcoA7 GLU 17 HB2 0.02 0.14 0.08 -0.04 2.09 2.28 1jcoA7 GLU 17 HB3 0.09 0.02 -0.03 -0.04 1.99 2.03 1jcoA7 GLU 17 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1jcoA7 GLU 17 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 1jcoA7 ASN 18 H 0.10 0.58 -0.38 -0.55 8.53 8.28 1jcoA7 ASN 18 HA 0.07 -0.05 0.39 -0.75 4.76 4.41 1jcoA7 ASN 18 HB2 0.09 0.07 0.24 -0.04 2.88 3.24 1jcoA7 ASN 18 HB3 0.07 -0.08 0.02 -0.04 2.79 2.77 1jcoA7 ASN 18 HD21 0.07 -0.04 -0.10 -0.04 7.03 6.92 1jcoA7 ASN 18 HD22 0.06 -0.10 -0.06 -0.04 7.74 7.59 1jcoA7 TYR 19 H 0.17 0.29 -0.63 -0.55 8.29 7.57 1jcoA7 TYR 19 HA 0.01 -0.08 0.37 -0.75 4.56 4.11 1jcoA7 TYR 19 HB2 0.01 -0.10 0.22 -0.04 3.06 3.14 1jcoA7 TYR 19 HB3 0.01 0.08 0.21 -0.04 2.98 3.24 1jcoA7 TYR 19 HD2 0.00 -0.03 0.10 -0.04 7.15 7.18 1jcoA7 TYR 19 HE2 0.00 -0.06 0.03 -0.04 6.85 6.78 1jcoA7 CYS 20 H 0.00 0.17 -0.25 -0.55 8.50 7.88 1jcoA7 CYS 20 HA -0.14 -0.06 0.28 -0.75 4.58 3.90 1jcoA7 CYS 20 HB2 -0.04 0.25 -0.30 -0.04 2.97 2.84 1jcoA7 CYS 20 HB3 -0.07 -0.30 0.17 -0.04 2.97 2.73 1jcoA7 ASN 21 H -0.13 0.04 0.09 -0.55 8.53 7.98 1jcoA7 ASN 21 HA -0.28 0.17 0.51 -0.75 4.76 4.40 1jcoA7 ASN 21 HB2 -0.08 0.01 0.09 -0.04 2.88 2.85 1jcoA7 ASN 21 HB3 -0.11 -0.01 0.04 -0.04 2.79 2.67 1jcoA7 ASN 21 HD21 -0.04 0.00 0.04 -0.04 7.03 7.00 1jcoA7 ASN 21 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70