============================================================================= 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 24.870 8.927 -6.627 -99.200 -91.000 TYR 19 0.840 20.518 -1.858 -5.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyA2 GLY 1 HA2 0.03 0.06 0.15 -0.51 4.01 3.73 1aiyA2 GLY 1 HA3 -0.18 0.00 0.15 -0.51 4.01 3.47 1aiyA2 ILE 2 H -0.29 0.14 0.07 -0.55 8.25 7.62 1aiyA2 ILE 2 HA -0.12 0.18 0.66 -0.75 4.18 4.14 1aiyA2 ILE 2 HB -0.23 -0.01 0.04 -0.04 1.89 1.66 1aiyA2 ILE 2 HG12 -0.30 0.03 -0.07 -0.04 1.49 1.11 1aiyA2 ILE 2 HG13 -1.25 -0.04 -0.15 -0.04 1.21 -0.27 1aiyA2 ILE 2 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.80 1aiyA2 ILE 2 HD13 -0.20 0.01 -0.01 -0.04 0.88 0.64 1aiyA2 VAL 3 H -0.10 0.12 -0.06 -0.55 8.24 7.65 1aiyA2 VAL 3 HA -0.04 0.14 0.52 -0.75 4.13 4.00 1aiyA2 VAL 3 HB -0.04 -0.03 0.12 -0.04 2.12 2.14 1aiyA2 VAL 3 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 1aiyA2 VAL 3 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 1aiyA2 GLU 4 H -0.03 0.20 -0.11 -0.55 8.60 8.12 1aiyA2 GLU 4 HA -0.01 0.11 0.62 -0.75 4.29 4.26 1aiyA2 GLU 4 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 1aiyA2 GLU 4 HB3 -0.00 0.06 0.22 -0.04 1.99 2.23 1aiyA2 GLU 4 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1aiyA2 GLU 4 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1aiyA2 GLN 5 H -0.00 0.13 -0.29 -0.55 8.47 7.77 1aiyA2 GLN 5 HA 0.02 0.03 0.32 -0.75 4.36 3.98 1aiyA2 GLN 5 HB2 0.03 0.26 0.09 -0.04 2.15 2.50 1aiyA2 GLN 5 HB3 0.03 0.25 -0.23 -0.04 2.02 2.03 1aiyA2 GLN 5 HG2 0.06 -0.06 -0.15 -0.04 2.40 2.21 1aiyA2 GLN 5 HG3 0.04 -0.05 0.09 -0.04 2.39 2.43 1aiyA2 GLN 5 HE21 0.09 -0.04 0.01 -0.04 6.97 6.99 1aiyA2 GLN 5 HE22 0.05 0.01 0.04 -0.04 7.69 7.75 1aiyA2 CYS 6 H -0.00 0.22 -0.11 -0.55 8.50 8.07 1aiyA2 CYS 6 HA 0.02 0.35 0.93 -0.75 4.58 5.13 1aiyA2 CYS 6 HB2 0.00 0.16 0.17 -0.04 2.97 3.26 1aiyA2 CYS 6 HB3 0.03 -0.06 0.23 -0.04 2.97 3.12 1aiyA2 CYS 7 H -0.00 -0.11 0.13 -0.55 8.50 7.97 1aiyA2 CYS 7 HA -0.00 0.21 0.91 -0.75 4.58 4.94 1aiyA2 CYS 7 HB2 -0.01 0.02 0.22 -0.04 2.97 3.16 1aiyA2 CYS 7 HB3 -0.01 0.07 0.21 -0.04 2.97 3.20 1aiyA2 THR 8 H 0.00 -0.05 0.02 -0.55 8.28 7.70 1aiyA2 THR 8 HA 0.00 0.18 0.69 -0.75 4.39 4.51 1aiyA2 THR 8 HB 0.00 0.02 0.08 -0.04 4.32 4.38 1aiyA2 THR 8 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 1aiyA2 SER 9 H 0.01 0.08 -0.33 -0.55 8.46 7.67 1aiyA2 SER 9 HA 0.01 0.07 0.39 -0.75 4.49 4.21 1aiyA2 SER 9 HB2 0.01 0.12 -0.05 -0.04 3.95 3.98 1aiyA2 SER 9 HB3 0.01 -0.04 -0.21 -0.04 3.93 3.65 1aiyA2 ILE 10 H 0.01 0.09 0.10 -0.55 8.25 7.90 1aiyA2 ILE 10 HA 0.02 0.08 0.52 -0.75 4.18 4.04 1aiyA2 ILE 10 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 1aiyA2 ILE 10 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 1aiyA2 ILE 10 HG13 0.01 0.02 -0.02 -0.04 1.21 1.17 1aiyA2 ILE 10 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1aiyA2 ILE 10 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 1aiyA2 CYS 11 H 0.03 0.08 0.18 -0.55 8.50 8.25 1aiyA2 CYS 11 HA 0.04 0.20 0.75 -0.75 4.58 4.81 1aiyA2 CYS 11 HB2 0.07 0.01 0.07 -0.04 2.97 3.08 1aiyA2 CYS 11 HB3 0.07 -0.21 0.18 -0.04 2.97 2.97 1aiyA2 SER 12 H 0.05 0.11 0.17 -0.55 8.46 8.24 1aiyA2 SER 12 HA 0.04 0.28 0.84 -0.75 4.49 4.90 1aiyA2 SER 12 HB2 0.09 -0.26 0.06 -0.04 3.95 3.81 1aiyA2 SER 12 HB3 0.05 0.11 0.13 -0.04 3.93 4.18 1aiyA2 LEU 13 H 0.04 0.23 0.17 -0.55 8.37 8.26 1aiyA2 LEU 13 HA 0.02 0.14 0.40 -0.75 4.35 4.15 1aiyA2 LEU 13 HB2 0.01 0.03 0.15 -0.04 1.64 1.78 1aiyA2 LEU 13 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1aiyA2 LEU 13 HG -0.02 0.01 0.08 -0.04 1.64 1.67 1aiyA2 LEU 13 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1aiyA2 LEU 13 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1aiyA2 TYR 14 H 0.14 0.03 -0.22 -0.55 8.29 7.68 1aiyA2 TYR 14 HA -0.03 0.15 0.42 -0.75 4.56 4.34 1aiyA2 TYR 14 HB2 -0.02 -0.04 0.11 -0.04 3.06 3.07 1aiyA2 TYR 14 HB3 -0.03 0.05 -0.03 -0.04 2.98 2.93 1aiyA2 TYR 14 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.05 1aiyA2 TYR 14 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 1aiyA2 GLN 15 H 0.12 0.04 -0.18 -0.55 8.47 7.90 1aiyA2 GLN 15 HA -0.02 0.13 0.44 -0.75 4.36 4.15 1aiyA2 GLN 15 HB2 0.07 -0.10 0.14 -0.04 2.15 2.21 1aiyA2 GLN 15 HB3 0.08 0.09 0.01 -0.04 2.02 2.16 1aiyA2 GLN 15 HG2 0.01 0.06 0.03 -0.04 2.40 2.45 1aiyA2 GLN 15 HG3 0.03 -0.09 0.04 -0.04 2.39 2.33 1aiyA2 GLN 15 HE21 0.02 -0.08 0.05 -0.04 6.97 6.92 1aiyA2 GLN 15 HE22 0.03 0.08 0.03 -0.04 7.69 7.78 1aiyA2 LEU 16 H 0.04 0.26 -0.45 -0.55 8.37 7.67 1aiyA2 LEU 16 HA 0.21 0.11 0.51 -0.75 4.35 4.42 1aiyA2 LEU 16 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1aiyA2 LEU 16 HB3 0.08 -0.02 0.04 -0.04 1.64 1.70 1aiyA2 LEU 16 HG 0.10 -0.04 -0.08 -0.04 1.64 1.58 1aiyA2 LEU 16 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.74 1aiyA2 LEU 16 HD23 0.13 0.01 -0.01 -0.04 0.89 0.98 1aiyA2 GLU 17 H -0.05 0.29 -0.47 -0.55 8.60 7.83 1aiyA2 GLU 17 HA -0.04 0.08 0.63 -0.75 4.29 4.21 1aiyA2 GLU 17 HB2 -0.11 0.13 0.15 -0.04 2.09 2.22 1aiyA2 GLU 17 HB3 -0.12 0.06 0.05 -0.04 1.99 1.94 1aiyA2 GLU 17 HG2 -0.07 0.00 0.13 -0.04 2.34 2.36 1aiyA2 GLU 17 HG3 -0.07 -0.03 0.08 -0.04 2.34 2.29 1aiyA2 ASN 18 H -0.27 0.23 -0.47 -0.55 8.53 7.47 1aiyA2 ASN 18 HA -0.14 0.13 0.55 -0.75 4.76 4.54 1aiyA2 ASN 18 HB2 -0.71 0.13 0.05 -0.04 2.88 2.30 1aiyA2 ASN 18 HB3 -0.28 -0.02 0.13 -0.04 2.79 2.57 1aiyA2 ASN 18 HD21 -0.15 -0.00 0.07 -0.04 7.03 6.91 1aiyA2 ASN 18 HD22 0.02 -0.08 -0.07 -0.04 7.74 7.57 1aiyA2 TYR 19 H -0.18 0.16 -0.66 -0.55 8.29 7.05 1aiyA2 TYR 19 HA 0.01 0.20 0.78 -0.75 4.56 4.79 1aiyA2 TYR 19 HB2 0.01 0.07 -0.01 -0.04 3.06 3.09 1aiyA2 TYR 19 HB3 0.01 -0.06 0.11 -0.04 2.98 3.00 1aiyA2 TYR 19 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 1aiyA2 TYR 19 HE2 0.01 -0.03 -0.13 -0.04 6.85 6.67 1aiyA2 CYS 20 H 0.01 0.25 -0.37 -0.55 8.50 7.84 1aiyA2 CYS 20 HA 0.05 0.11 0.78 -0.75 4.58 4.76 1aiyA2 CYS 20 HB2 0.01 0.03 0.08 -0.04 2.97 3.05 1aiyA2 CYS 20 HB3 -0.00 0.02 -0.02 -0.04 2.97 2.92 1aiyA2 ASN 21 H 0.02 0.10 0.05 -0.55 8.53 8.15 1aiyA2 ASN 21 HA 0.02 0.11 0.15 -0.75 4.76 4.29 1aiyA2 ASN 21 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1aiyA2 ASN 21 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 1aiyA2 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.01 1aiyA2 ASN 21 HD22 0.01 0.01 0.01 -0.04 7.74 7.73