============================================================================= 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 14.020 34.002 37.998 -99.200 -91.000 TYR 19 0.840 14.912 40.223 29.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aphA1 GLY 1 HA2 0.09 0.07 0.19 -0.51 4.01 3.85 1aphA1 GLY 1 HA3 0.02 -0.05 0.18 -0.51 4.01 3.65 1aphA1 ILE 2 H -0.09 0.19 0.11 -0.55 8.25 7.92 1aphA1 ILE 2 HA -0.11 0.09 0.34 -0.75 4.18 3.75 1aphA1 ILE 2 HB -1.19 0.08 0.10 -0.04 1.89 0.83 1aphA1 ILE 2 HG12 -0.22 -0.04 -0.04 -0.04 1.49 1.15 1aphA1 ILE 2 HG13 -0.33 0.01 0.01 -0.04 1.21 0.86 1aphA1 ILE 2 HG23 -0.24 0.01 -0.00 -0.04 0.93 0.65 1aphA1 ILE 2 HD13 -0.54 0.02 -0.00 -0.04 0.88 0.32 1aphA1 VAL 3 H -0.06 0.10 -0.22 -0.55 8.24 7.51 1aphA1 VAL 3 HA -0.04 0.08 0.51 -0.75 4.13 3.92 1aphA1 VAL 3 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1aphA1 VAL 3 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1aphA1 VAL 3 HG23 -0.05 0.01 0.00 -0.04 0.95 0.88 1aphA1 GLU 4 H -0.01 0.19 -0.21 -0.55 8.60 8.03 1aphA1 GLU 4 HA -0.00 0.03 0.47 -0.75 4.29 4.04 1aphA1 GLU 4 HB2 0.02 0.21 0.08 -0.04 2.09 2.35 1aphA1 GLU 4 HB3 0.01 0.00 -0.03 -0.04 1.99 1.94 1aphA1 GLU 4 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1aphA1 GLU 4 HG3 0.00 -0.02 0.01 -0.04 2.34 2.30 1aphA1 GLN 5 H 0.01 0.60 -0.12 -0.55 8.47 8.42 1aphA1 GLN 5 HA 0.03 0.08 0.42 -0.75 4.36 4.13 1aphA1 GLN 5 HB2 0.06 0.00 -0.05 -0.04 2.15 2.12 1aphA1 GLN 5 HB3 0.06 0.00 -0.04 -0.04 2.02 2.00 1aphA1 GLN 5 HG2 0.08 0.00 -0.04 -0.04 2.40 2.40 1aphA1 GLN 5 HG3 0.06 0.00 -0.03 -0.04 2.39 2.38 1aphA1 GLN 5 HE21 0.24 -0.00 -0.09 -0.04 6.97 7.08 1aphA1 GLN 5 HE22 0.13 -0.03 -0.06 -0.04 7.69 7.70 1aphA1 CYS 6 H -0.02 0.63 -0.03 -0.55 8.50 8.53 1aphA1 CYS 6 HA 0.01 0.38 1.00 -0.75 4.58 5.20 1aphA1 CYS 6 HB2 -0.04 0.07 0.02 -0.04 2.97 2.98 1aphA1 CYS 6 HB3 -0.01 -0.05 0.05 -0.04 2.97 2.91 1aphA1 CYS 7 H -0.02 0.22 0.04 -0.55 8.50 8.20 1aphA1 CYS 7 HA -0.01 0.11 0.72 -0.75 4.58 4.64 1aphA1 CYS 7 HB2 -0.02 -0.06 0.06 -0.04 2.97 2.90 1aphA1 CYS 7 HB3 -0.02 0.12 0.34 -0.04 2.97 3.36 1aphA1 ALA 8 H -0.01 0.65 0.29 -0.55 8.40 8.78 1aphA1 ALA 8 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 1aphA1 ALA 8 HB3 -0.00 -0.03 0.14 -0.04 1.41 1.48 1aphA1 SER 9 H 0.00 0.09 -0.48 -0.55 8.46 7.53 1aphA1 SER 9 HA 0.00 0.17 0.91 -0.75 4.49 4.82 1aphA1 SER 9 HB2 0.01 0.00 -0.08 -0.04 3.95 3.84 1aphA1 SER 9 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 1aphA1 VAL 10 H 0.01 0.03 0.11 -0.55 8.24 7.84 1aphA1 VAL 10 HA 0.01 0.07 0.60 -0.75 4.13 4.06 1aphA1 VAL 10 HB 0.01 -0.05 0.15 -0.04 2.12 2.18 1aphA1 VAL 10 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 1aphA1 VAL 10 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1aphA1 CYS 11 H 0.01 0.08 0.25 -0.55 8.50 8.29 1aphA1 CYS 11 HA 0.04 0.13 0.58 -0.75 4.58 4.58 1aphA1 CYS 11 HB2 0.01 0.22 0.26 -0.04 2.97 3.42 1aphA1 CYS 11 HB3 0.02 -0.08 -0.01 -0.04 2.97 2.87 1aphA1 SER 12 H 0.07 0.18 0.23 -0.55 8.46 8.40 1aphA1 SER 12 HA 0.04 0.26 0.77 -0.75 4.49 4.81 1aphA1 SER 12 HB2 0.09 -0.15 0.12 -0.04 3.95 3.98 1aphA1 SER 12 HB3 0.05 0.20 -0.04 -0.04 3.93 4.10 1aphA1 LEU 13 H 0.07 0.23 0.17 -0.55 8.37 8.30 1aphA1 LEU 13 HA 0.05 0.12 0.47 -0.75 4.35 4.23 1aphA1 LEU 13 HB2 0.04 0.07 0.11 -0.04 1.64 1.81 1aphA1 LEU 13 HB3 0.06 -0.00 0.17 -0.04 1.64 1.83 1aphA1 LEU 13 HG 0.02 0.01 -0.10 -0.04 1.64 1.54 1aphA1 LEU 13 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1aphA1 LEU 13 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1aphA1 TYR 14 H 0.18 0.05 -0.08 -0.55 8.29 7.88 1aphA1 TYR 14 HA 0.01 0.11 0.27 -0.75 4.56 4.19 1aphA1 TYR 14 HB2 0.01 -0.00 0.09 -0.04 3.06 3.12 1aphA1 TYR 14 HB3 0.01 -0.04 0.05 -0.04 2.98 2.96 1aphA1 TYR 14 HD2 0.00 -0.01 -0.16 -0.04 7.15 6.94 1aphA1 TYR 14 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1aphA1 GLN 15 H 0.20 0.02 -0.30 -0.55 8.47 7.85 1aphA1 GLN 15 HA 0.12 0.17 0.57 -0.75 4.36 4.46 1aphA1 GLN 15 HB2 0.15 0.00 0.10 -0.04 2.15 2.36 1aphA1 GLN 15 HB3 0.19 0.00 -0.03 -0.04 2.02 2.14 1aphA1 GLN 15 HG2 0.18 0.04 -0.01 -0.04 2.40 2.56 1aphA1 GLN 15 HG3 0.25 -0.05 -0.07 -0.04 2.39 2.47 1aphA1 GLN 15 HE21 0.06 0.15 0.00 -0.04 6.97 7.14 1aphA1 GLN 15 HE22 0.09 -0.12 0.00 -0.04 7.69 7.62 1aphA1 LEU 16 H 0.10 0.28 -0.18 -0.55 8.37 8.03 1aphA1 LEU 16 HA 0.20 0.05 0.29 -0.75 4.35 4.13 1aphA1 LEU 16 HB2 0.05 -0.01 0.12 -0.04 1.64 1.77 1aphA1 LEU 16 HB3 0.06 -0.00 -0.05 -0.04 1.64 1.61 1aphA1 LEU 16 HG 0.05 0.06 0.03 -0.04 1.64 1.75 1aphA1 LEU 16 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 1aphA1 LEU 16 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 1aphA1 GLU 17 H 0.01 0.67 -0.21 -0.55 8.60 8.53 1aphA1 GLU 17 HA 0.01 0.03 0.44 -0.75 4.29 4.01 1aphA1 GLU 17 HB2 -0.10 0.10 0.08 -0.04 2.09 2.13 1aphA1 GLU 17 HB3 -0.08 -0.01 0.11 -0.04 1.99 1.97 1aphA1 GLU 17 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.31 1aphA1 GLU 17 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1aphA1 ASN 18 H -0.05 0.41 -0.65 -0.55 8.53 7.70 1aphA1 ASN 18 HA -0.21 0.07 0.63 -0.75 4.76 4.49 1aphA1 ASN 18 HB2 -0.36 0.18 0.11 -0.04 2.88 2.76 1aphA1 ASN 18 HB3 -0.44 -0.07 0.11 -0.04 2.79 2.34 1aphA1 ASN 18 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.90 1aphA1 ASN 18 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.68 1aphA1 TYR 19 H 0.12 0.55 -0.19 -0.55 8.29 8.22 1aphA1 TYR 19 HA -0.01 0.20 0.85 -0.75 4.56 4.84 1aphA1 TYR 19 HB2 -0.01 0.04 0.13 -0.04 3.06 3.18 1aphA1 TYR 19 HB3 -0.00 -0.07 0.17 -0.04 2.98 3.03 1aphA1 TYR 19 HD2 -0.00 0.07 0.06 -0.04 7.15 7.24 1aphA1 TYR 19 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1aphA1 CYS 20 H -0.01 0.26 -0.32 -0.55 8.50 7.89 1aphA1 CYS 20 HA 0.03 0.02 0.59 -0.75 4.58 4.47 1aphA1 CYS 20 HB2 -0.02 0.16 0.10 -0.04 2.97 3.17 1aphA1 CYS 20 HB3 -0.00 0.04 0.02 -0.04 2.97 2.98 1aphA1 ASN 21 H 0.01 0.03 0.05 -0.55 8.53 8.07 1aphA1 ASN 21 HA -0.01 0.22 0.38 -0.75 4.76 4.60 1aphA1 ASN 21 HB2 0.00 -0.02 0.09 -0.04 2.88 2.91 1aphA1 ASN 21 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 1aphA1 ASN 21 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.94 1aphA1 ASN 21 HD22 0.00 0.06 -0.09 -0.04 7.74 7.67