============================================================================= 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 -18.343 15.958 8.330 -99.200 -91.000 TYR 19 0.840 -7.724 19.027 7.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA7 GLY 1 HA2 0.02 -0.02 0.16 -0.51 4.01 3.67 2aiyA7 GLY 1 HA3 0.01 -0.11 0.16 -0.51 4.01 3.55 2aiyA7 ILE 2 H -0.05 -0.14 0.13 -0.55 8.25 7.63 2aiyA7 ILE 2 HA -0.18 0.22 0.63 -0.75 4.18 4.10 2aiyA7 ILE 2 HB -0.66 0.20 -0.12 -0.04 1.89 1.27 2aiyA7 ILE 2 HG12 -0.33 -0.05 -0.27 -0.04 1.49 0.81 2aiyA7 ILE 2 HG13 -0.80 0.03 0.04 -0.04 1.21 0.44 2aiyA7 ILE 2 HG23 -0.15 -0.05 -0.02 -0.04 0.93 0.67 2aiyA7 ILE 2 HD13 -0.63 0.01 -0.04 -0.04 0.88 0.18 2aiyA7 VAL 3 H -0.08 0.04 0.17 -0.55 8.24 7.82 2aiyA7 VAL 3 HA -0.08 0.17 0.45 -0.75 4.13 3.92 2aiyA7 VAL 3 HB -0.04 -0.12 0.23 -0.04 2.12 2.15 2aiyA7 VAL 3 HG13 -0.03 0.04 -0.04 -0.04 0.97 0.89 2aiyA7 VAL 3 HG23 -0.05 0.03 0.08 -0.04 0.95 0.96 2aiyA7 GLU 4 H -0.03 0.11 0.06 -0.55 8.60 8.19 2aiyA7 GLU 4 HA -0.02 0.17 0.32 -0.75 4.29 4.00 2aiyA7 GLU 4 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 2aiyA7 GLU 4 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 2aiyA7 GLU 4 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.09 2aiyA7 GLU 4 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 2aiyA7 GLN 5 H -0.03 -0.08 -0.58 -0.55 8.47 7.23 2aiyA7 GLN 5 HA -0.01 0.08 0.19 -0.75 4.36 3.87 2aiyA7 GLN 5 HB2 0.00 0.01 -0.21 -0.04 2.15 1.92 2aiyA7 GLN 5 HB3 -0.03 0.00 -0.24 -0.04 2.02 1.71 2aiyA7 GLN 5 HG2 0.01 -0.02 -0.36 -0.04 2.40 1.99 2aiyA7 GLN 5 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2aiyA7 GLN 5 HE21 0.14 0.07 0.01 -0.04 6.97 7.16 2aiyA7 GLN 5 HE22 0.05 -0.07 -0.08 -0.04 7.69 7.54 2aiyA7 CYS 6 H -0.05 0.38 -0.41 -0.55 8.50 7.88 2aiyA7 CYS 6 HA -0.02 0.10 0.70 -0.75 4.58 4.60 2aiyA7 CYS 6 HB2 -0.06 0.16 0.13 -0.04 2.97 3.16 2aiyA7 CYS 6 HB3 -0.03 -0.11 0.09 -0.04 2.97 2.88 2aiyA7 CYS 7 H -0.03 0.64 0.03 -0.55 8.50 8.59 2aiyA7 CYS 7 HA -0.02 0.07 0.53 -0.75 4.58 4.41 2aiyA7 CYS 7 HB2 -0.03 -0.02 0.08 -0.04 2.97 2.96 2aiyA7 CYS 7 HB3 -0.02 -0.06 0.06 -0.04 2.97 2.91 2aiyA7 THR 8 H -0.01 0.22 -0.88 -0.55 8.28 7.05 2aiyA7 THR 8 HA -0.01 0.16 0.84 -0.75 4.39 4.64 2aiyA7 THR 8 HB -0.00 -0.02 -0.06 -0.04 4.32 4.20 2aiyA7 THR 8 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 2aiyA7 SER 9 H -0.00 0.18 0.06 -0.55 8.46 8.15 2aiyA7 SER 9 HA 0.00 0.15 0.73 -0.75 4.49 4.62 2aiyA7 SER 9 HB2 0.00 -0.01 -0.17 -0.04 3.95 3.73 2aiyA7 SER 9 HB3 0.01 0.05 0.08 -0.04 3.93 4.02 2aiyA7 ILE 10 H -0.00 0.12 0.13 -0.55 8.25 7.95 2aiyA7 ILE 10 HA -0.00 0.05 0.51 -0.75 4.18 3.98 2aiyA7 ILE 10 HB 0.01 0.25 -0.04 -0.04 1.89 2.07 2aiyA7 ILE 10 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 2aiyA7 ILE 10 HG13 -0.00 -0.00 0.06 -0.04 1.21 1.23 2aiyA7 ILE 10 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2aiyA7 ILE 10 HD13 -0.00 -0.05 -0.18 -0.04 0.88 0.61 2aiyA7 CYS 11 H 0.00 0.07 0.18 -0.55 8.50 8.21 2aiyA7 CYS 11 HA 0.01 0.21 0.80 -0.75 4.58 4.84 2aiyA7 CYS 11 HB2 0.01 -0.00 0.01 -0.04 2.97 2.94 2aiyA7 CYS 11 HB3 0.01 -0.06 0.04 -0.04 2.97 2.92 2aiyA7 SER 12 H 0.01 0.12 0.13 -0.55 8.46 8.17 2aiyA7 SER 12 HA 0.07 0.18 0.51 -0.75 4.49 4.49 2aiyA7 SER 12 HB2 0.12 0.13 0.13 -0.04 3.95 4.28 2aiyA7 SER 12 HB3 0.00 -0.07 0.07 -0.04 3.93 3.90 2aiyA7 LEU 13 H 0.12 0.19 0.19 -0.55 8.37 8.32 2aiyA7 LEU 13 HA 0.06 0.17 0.45 -0.75 4.35 4.27 2aiyA7 LEU 13 HB2 0.07 0.08 0.17 -0.04 1.64 1.91 2aiyA7 LEU 13 HB3 0.11 -0.07 0.19 -0.04 1.64 1.84 2aiyA7 LEU 13 HG 0.05 0.01 0.03 -0.04 1.64 1.69 2aiyA7 LEU 13 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 2aiyA7 LEU 13 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 2aiyA7 TYR 14 H 0.38 0.14 0.03 -0.55 8.29 8.28 2aiyA7 TYR 14 HA 0.01 0.12 0.42 -0.75 4.56 4.36 2aiyA7 TYR 14 HB2 -0.00 0.08 0.10 -0.04 3.06 3.20 2aiyA7 TYR 14 HB3 0.00 0.00 0.11 -0.04 2.98 3.06 2aiyA7 TYR 14 HD2 0.00 -0.07 -0.02 -0.04 7.15 7.02 2aiyA7 TYR 14 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 2aiyA7 GLN 15 H -0.19 0.03 -0.84 -0.55 8.47 6.92 2aiyA7 GLN 15 HA -0.44 0.14 0.48 -0.75 4.36 3.79 2aiyA7 GLN 15 HB2 -0.39 -0.10 0.04 -0.04 2.15 1.66 2aiyA7 GLN 15 HB3 -0.09 0.16 0.01 -0.04 2.02 2.06 2aiyA7 GLN 15 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.41 2aiyA7 GLN 15 HG3 -0.20 0.03 0.07 -0.04 2.39 2.24 2aiyA7 GLN 15 HE21 0.03 0.04 -0.04 -0.04 6.97 6.96 2aiyA7 GLN 15 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 2aiyA7 LEU 16 H -0.00 0.39 -0.26 -0.55 8.37 7.95 2aiyA7 LEU 16 HA 0.26 0.12 0.55 -0.75 4.35 4.53 2aiyA7 LEU 16 HB2 0.05 0.16 0.15 -0.04 1.64 1.96 2aiyA7 LEU 16 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 2aiyA7 LEU 16 HG 0.03 0.20 -0.03 -0.04 1.64 1.80 2aiyA7 LEU 16 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2aiyA7 LEU 16 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 2aiyA7 GLU 17 H 0.01 0.21 -0.30 -0.55 8.60 7.98 2aiyA7 GLU 17 HA 0.03 0.03 0.39 -0.75 4.29 3.99 2aiyA7 GLU 17 HB2 0.04 -0.02 0.15 -0.04 2.09 2.22 2aiyA7 GLU 17 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 2aiyA7 GLU 17 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 2aiyA7 GLU 17 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2aiyA7 ASN 18 H -0.12 0.16 -0.83 -0.55 8.53 7.19 2aiyA7 ASN 18 HA -0.20 0.05 0.35 -0.75 4.76 4.21 2aiyA7 ASN 18 HB2 -0.69 0.23 0.04 -0.04 2.88 2.42 2aiyA7 ASN 18 HB3 -0.58 -0.03 0.07 -0.04 2.79 2.21 2aiyA7 ASN 18 HD21 -0.24 0.01 0.04 -0.04 7.03 6.80 2aiyA7 ASN 18 HD22 -0.18 -0.07 0.03 -0.04 7.74 7.48 2aiyA7 TYR 19 H 0.01 0.38 -0.54 -0.55 8.29 7.59 2aiyA7 TYR 19 HA -0.01 0.20 0.85 -0.75 4.56 4.84 2aiyA7 TYR 19 HB2 -0.02 0.04 0.02 -0.04 3.06 3.07 2aiyA7 TYR 19 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.96 2aiyA7 TYR 19 HD2 -0.03 0.04 0.03 -0.04 7.15 7.15 2aiyA7 TYR 19 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.78 2aiyA7 CYS 20 H 0.03 0.29 -0.20 -0.55 8.50 8.06 2aiyA7 CYS 20 HA 0.05 -0.01 0.51 -0.75 4.58 4.37 2aiyA7 CYS 20 HB2 0.01 0.16 0.15 -0.04 2.97 3.26 2aiyA7 CYS 20 HB3 0.02 -0.09 0.03 -0.04 2.97 2.89 2aiyA7 ASN 21 H 0.02 0.08 0.09 -0.55 8.53 8.18 2aiyA7 ASN 21 HA 0.01 0.19 0.34 -0.75 4.76 4.55 2aiyA7 ASN 21 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2aiyA7 ASN 21 HB3 0.01 0.00 0.07 -0.04 2.79 2.83 2aiyA7 ASN 21 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 2aiyA7 ASN 21 HD22 0.01 -0.03 0.02 -0.04 7.74 7.71