============================================================================= 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 -19.691 14.624 6.434 -99.200 -91.000 TYR 19 0.840 -6.755 17.853 7.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA4 GLY 1 HA2 0.06 0.01 0.22 -0.51 4.01 3.79 2aiyA4 GLY 1 HA3 0.03 -0.02 0.14 -0.51 4.01 3.65 2aiyA4 ILE 2 H -0.01 0.21 0.12 -0.55 8.25 8.02 2aiyA4 ILE 2 HA 0.06 0.13 0.48 -0.75 4.18 4.09 2aiyA4 ILE 2 HB -0.85 0.11 0.12 -0.04 1.89 1.23 2aiyA4 ILE 2 HG12 -0.20 -0.05 -0.20 -0.04 1.49 0.99 2aiyA4 ILE 2 HG13 -0.36 -0.00 0.06 -0.04 1.21 0.87 2aiyA4 ILE 2 HG23 -0.20 -0.05 0.09 -0.04 0.93 0.73 2aiyA4 ILE 2 HD13 -0.57 0.03 -0.01 -0.04 0.88 0.30 2aiyA4 VAL 3 H -0.05 0.16 -0.07 -0.55 8.24 7.74 2aiyA4 VAL 3 HA -0.04 0.05 0.45 -0.75 4.13 3.84 2aiyA4 VAL 3 HB -0.02 0.08 0.07 -0.04 2.12 2.20 2aiyA4 VAL 3 HG13 -0.05 0.02 0.02 -0.04 0.97 0.92 2aiyA4 VAL 3 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.80 2aiyA4 GLU 4 H 0.00 0.07 -0.78 -0.55 8.60 7.35 2aiyA4 GLU 4 HA 0.01 0.13 0.51 -0.75 4.29 4.19 2aiyA4 GLU 4 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 2aiyA4 GLU 4 HB3 0.02 0.29 0.07 -0.04 1.99 2.33 2aiyA4 GLU 4 HG2 0.02 0.00 -0.28 -0.04 2.34 2.04 2aiyA4 GLU 4 HG3 0.01 -0.04 0.01 -0.04 2.34 2.29 2aiyA4 GLN 5 H 0.03 0.22 -0.11 -0.55 8.47 8.06 2aiyA4 GLN 5 HA 0.02 0.25 0.94 -0.75 4.36 4.81 2aiyA4 GLN 5 HB2 0.05 -0.04 -0.01 -0.04 2.15 2.11 2aiyA4 GLN 5 HB3 0.04 0.06 -0.04 -0.04 2.02 2.04 2aiyA4 GLN 5 HG2 0.09 0.36 0.17 -0.04 2.40 2.98 2aiyA4 GLN 5 HG3 0.11 -0.07 -0.02 -0.04 2.39 2.37 2aiyA4 GLN 5 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.91 2aiyA4 GLN 5 HE22 0.06 0.08 -0.05 -0.04 7.69 7.74 2aiyA4 CYS 6 H 0.02 0.60 0.21 -0.55 8.50 8.78 2aiyA4 CYS 6 HA 0.02 0.05 0.62 -0.75 4.58 4.52 2aiyA4 CYS 6 HB2 -0.03 0.12 0.11 -0.04 2.97 3.13 2aiyA4 CYS 6 HB3 0.00 -0.03 0.07 -0.04 2.97 2.98 2aiyA4 CYS 7 H -0.01 0.19 -0.04 -0.55 8.50 8.09 2aiyA4 CYS 7 HA -0.01 0.13 0.53 -0.75 4.58 4.48 2aiyA4 CYS 7 HB2 -0.02 -0.10 0.10 -0.04 2.97 2.90 2aiyA4 CYS 7 HB3 -0.01 0.36 0.14 -0.04 2.97 3.42 2aiyA4 THR 8 H 0.00 -0.06 -0.81 -0.55 8.28 6.87 2aiyA4 THR 8 HA 0.00 0.16 0.64 -0.75 4.39 4.44 2aiyA4 THR 8 HB 0.01 0.00 -0.08 -0.04 4.32 4.21 2aiyA4 THR 8 HG23 0.00 0.02 -0.03 -0.04 1.22 1.18 2aiyA4 SER 9 H 0.01 0.18 -0.15 -0.55 8.46 7.95 2aiyA4 SER 9 HA 0.00 0.16 0.64 -0.75 4.49 4.54 2aiyA4 SER 9 HB2 0.01 -0.03 0.19 -0.04 3.95 4.08 2aiyA4 SER 9 HB3 0.01 0.03 -0.12 -0.04 3.93 3.81 2aiyA4 ILE 10 H 0.01 0.11 -0.12 -0.55 8.25 7.70 2aiyA4 ILE 10 HA 0.01 0.08 0.53 -0.75 4.18 4.05 2aiyA4 ILE 10 HB 0.00 0.25 -0.02 -0.04 1.89 2.08 2aiyA4 ILE 10 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.37 2aiyA4 ILE 10 HG13 -0.00 0.02 0.05 -0.04 1.21 1.23 2aiyA4 ILE 10 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2aiyA4 ILE 10 HD13 -0.00 0.00 -0.21 -0.04 0.88 0.63 2aiyA4 CYS 11 H 0.02 0.07 0.19 -0.55 8.50 8.23 2aiyA4 CYS 11 HA 0.03 0.18 0.68 -0.75 4.58 4.72 2aiyA4 CYS 11 HB2 0.07 -0.01 0.03 -0.04 2.97 3.02 2aiyA4 CYS 11 HB3 0.07 -0.04 -0.02 -0.04 2.97 2.94 2aiyA4 SER 12 H 0.03 0.10 0.14 -0.55 8.46 8.19 2aiyA4 SER 12 HA -0.03 0.20 0.48 -0.75 4.49 4.39 2aiyA4 SER 12 HB2 0.05 -0.12 0.07 -0.04 3.95 3.92 2aiyA4 SER 12 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.02 2aiyA4 LEU 13 H -0.20 0.20 0.18 -0.55 8.37 8.00 2aiyA4 LEU 13 HA -0.12 0.14 0.39 -0.75 4.35 4.01 2aiyA4 LEU 13 HB2 -0.26 0.07 0.16 -0.04 1.64 1.58 2aiyA4 LEU 13 HB3 -0.77 -0.07 0.16 -0.04 1.64 0.92 2aiyA4 LEU 13 HG -0.20 -0.00 -0.22 -0.04 1.64 1.17 2aiyA4 LEU 13 HD13 -0.09 0.02 0.03 -0.04 0.93 0.84 2aiyA4 LEU 13 HD23 -0.23 0.01 -0.01 -0.04 0.89 0.62 2aiyA4 TYR 14 H -0.58 0.10 -0.09 -0.55 8.29 7.17 2aiyA4 TYR 14 HA -0.01 0.12 0.38 -0.75 4.56 4.30 2aiyA4 TYR 14 HB2 -0.01 0.00 -0.01 -0.04 3.06 3.00 2aiyA4 TYR 14 HB3 -0.02 0.08 0.05 -0.04 2.98 3.05 2aiyA4 TYR 14 HD2 -0.01 0.02 0.01 -0.04 7.15 7.14 2aiyA4 TYR 14 HE2 -0.00 0.04 0.01 -0.04 6.85 6.86 2aiyA4 GLN 15 H 0.05 0.08 -0.53 -0.55 8.47 7.53 2aiyA4 GLN 15 HA -0.02 0.11 0.43 -0.75 4.36 4.14 2aiyA4 GLN 15 HB2 0.05 0.13 0.05 -0.04 2.15 2.34 2aiyA4 GLN 15 HB3 0.04 0.03 0.01 -0.04 2.02 2.06 2aiyA4 GLN 15 HG2 0.03 0.07 0.00 -0.04 2.40 2.46 2aiyA4 GLN 15 HG3 0.06 -0.10 0.02 -0.04 2.39 2.33 2aiyA4 GLN 15 HE21 0.04 0.09 0.00 -0.04 6.97 7.06 2aiyA4 GLN 15 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 2aiyA4 LEU 16 H 0.02 0.42 -0.25 -0.55 8.37 8.02 2aiyA4 LEU 16 HA 0.26 0.04 0.43 -0.75 4.35 4.34 2aiyA4 LEU 16 HB2 0.03 0.18 0.12 -0.04 1.64 1.92 2aiyA4 LEU 16 HB3 0.08 -0.03 0.03 -0.04 1.64 1.68 2aiyA4 LEU 16 HG 0.05 0.13 -0.09 -0.04 1.64 1.69 2aiyA4 LEU 16 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2aiyA4 LEU 16 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.92 2aiyA4 GLU 17 H 0.01 0.27 -0.38 -0.55 8.60 7.95 2aiyA4 GLU 17 HA 0.02 0.04 0.40 -0.75 4.29 4.00 2aiyA4 GLU 17 HB2 0.03 0.21 0.09 -0.04 2.09 2.38 2aiyA4 GLU 17 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 2aiyA4 GLU 17 HG2 0.03 -0.02 0.01 -0.04 2.34 2.31 2aiyA4 GLU 17 HG3 0.03 0.17 0.07 -0.04 2.34 2.57 2aiyA4 ASN 18 H -0.15 0.28 -0.68 -0.55 8.53 7.42 2aiyA4 ASN 18 HA -0.14 0.06 0.42 -0.75 4.76 4.34 2aiyA4 ASN 18 HB2 -0.66 0.26 0.11 -0.04 2.88 2.54 2aiyA4 ASN 18 HB3 -0.41 -0.05 0.06 -0.04 2.79 2.35 2aiyA4 ASN 18 HD21 -0.15 -0.01 0.03 -0.04 7.03 6.87 2aiyA4 ASN 18 HD22 -0.08 -0.04 0.01 -0.04 7.74 7.58 2aiyA4 TYR 19 H -0.11 0.36 -0.46 -0.55 8.29 7.52 2aiyA4 TYR 19 HA 0.01 0.16 0.78 -0.75 4.56 4.76 2aiyA4 TYR 19 HB2 0.00 0.10 0.06 -0.04 3.06 3.19 2aiyA4 TYR 19 HB3 0.00 -0.06 0.14 -0.04 2.98 3.03 2aiyA4 TYR 19 HD2 0.00 0.06 0.04 -0.04 7.15 7.21 2aiyA4 TYR 19 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 2aiyA4 CYS 20 H 0.02 0.29 -0.40 -0.55 8.50 7.86 2aiyA4 CYS 20 HA 0.05 0.01 0.46 -0.75 4.58 4.35 2aiyA4 CYS 20 HB2 0.02 0.30 0.16 -0.04 2.97 3.41 2aiyA4 CYS 20 HB3 0.02 0.03 -0.01 -0.04 2.97 2.97 2aiyA4 ASN 21 H 0.03 0.10 0.08 -0.55 8.53 8.18 2aiyA4 ASN 21 HA 0.02 0.22 0.46 -0.75 4.76 4.71 2aiyA4 ASN 21 HB2 0.02 0.04 0.05 -0.04 2.88 2.95 2aiyA4 ASN 21 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 2aiyA4 ASN 21 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 2aiyA4 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71