============================================================================= 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 19.434 20.126 -22.635 -99.200 -91.000 TYR 19 0.840 7.977 19.972 -22.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyG1 GLY 1 HA2 -0.01 0.07 0.16 -0.51 4.01 3.72 1aiyG1 GLY 1 HA3 -0.08 -0.04 0.20 -0.51 4.01 3.57 1aiyG1 ILE 2 H -0.23 0.13 0.09 -0.55 8.25 7.69 1aiyG1 ILE 2 HA -0.25 0.20 0.61 -0.75 4.18 3.99 1aiyG1 ILE 2 HB -1.02 0.05 0.03 -0.04 1.89 0.90 1aiyG1 ILE 2 HG12 -0.13 -0.06 -0.02 -0.04 1.49 1.25 1aiyG1 ILE 2 HG13 -0.17 0.01 0.06 -0.04 1.21 1.06 1aiyG1 ILE 2 HG23 -0.21 0.01 -0.03 -0.04 0.93 0.66 1aiyG1 ILE 2 HD13 -0.11 0.02 0.00 -0.04 0.88 0.75 1aiyG1 VAL 3 H -0.10 0.11 -0.05 -0.55 8.24 7.65 1aiyG1 VAL 3 HA -0.05 0.06 0.54 -0.75 4.13 3.93 1aiyG1 VAL 3 HB -0.04 0.05 0.08 -0.04 2.12 2.16 1aiyG1 VAL 3 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.89 1aiyG1 VAL 3 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 1aiyG1 GLU 4 H -0.03 0.21 -0.24 -0.55 8.60 7.99 1aiyG1 GLU 4 HA -0.01 0.10 0.54 -0.75 4.29 4.17 1aiyG1 GLU 4 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 1aiyG1 GLU 4 HB3 0.00 0.04 0.20 -0.04 1.99 2.18 1aiyG1 GLU 4 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1aiyG1 GLU 4 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1aiyG1 GLN 5 H -0.00 0.24 -0.37 -0.55 8.47 7.80 1aiyG1 GLN 5 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1aiyG1 GLN 5 HB2 0.04 0.24 0.12 -0.04 2.15 2.52 1aiyG1 GLN 5 HB3 0.04 0.01 -0.28 -0.04 2.02 1.75 1aiyG1 GLN 5 HG2 0.07 -0.00 -0.29 -0.04 2.40 2.14 1aiyG1 GLN 5 HG3 0.05 -0.04 0.06 -0.04 2.39 2.43 1aiyG1 GLN 5 HE21 0.12 -0.04 -0.02 -0.04 6.97 6.99 1aiyG1 GLN 5 HE22 0.07 0.03 0.02 -0.04 7.69 7.77 1aiyG1 CYS 6 H 0.00 0.22 0.02 -0.55 8.50 8.20 1aiyG1 CYS 6 HA 0.03 0.35 0.87 -0.75 4.58 5.07 1aiyG1 CYS 6 HB2 0.00 0.21 0.21 -0.04 2.97 3.35 1aiyG1 CYS 6 HB3 0.00 -0.02 0.06 -0.04 2.97 2.98 1aiyG1 CYS 7 H -0.01 0.18 0.24 -0.55 8.50 8.37 1aiyG1 CYS 7 HA -0.00 0.02 0.35 -0.75 4.58 4.20 1aiyG1 CYS 7 HB2 -0.01 0.16 0.27 -0.04 2.97 3.35 1aiyG1 CYS 7 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.91 1aiyG1 THR 8 H 0.01 -0.13 -0.84 -0.55 8.28 6.77 1aiyG1 THR 8 HA 0.00 0.12 0.62 -0.75 4.39 4.37 1aiyG1 THR 8 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1aiyG1 THR 8 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1aiyG1 SER 9 H 0.01 0.01 -0.03 -0.55 8.46 7.91 1aiyG1 SER 9 HA 0.01 0.00 0.51 -0.75 4.49 4.26 1aiyG1 SER 9 HB2 0.02 -0.02 0.13 -0.04 3.95 4.04 1aiyG1 SER 9 HB3 0.02 0.08 -0.05 -0.04 3.93 3.94 1aiyG1 ILE 10 H 0.01 0.03 0.19 -0.55 8.25 7.93 1aiyG1 ILE 10 HA 0.02 0.05 0.45 -0.75 4.18 3.95 1aiyG1 ILE 10 HB 0.02 -0.07 0.21 -0.04 1.89 2.00 1aiyG1 ILE 10 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 1aiyG1 ILE 10 HG13 0.01 0.07 0.06 -0.04 1.21 1.31 1aiyG1 ILE 10 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1aiyG1 ILE 10 HD13 0.01 0.02 0.12 -0.04 0.88 0.99 1aiyG1 CYS 11 H 0.03 0.06 0.23 -0.55 8.50 8.27 1aiyG1 CYS 11 HA 0.05 0.10 0.42 -0.75 4.58 4.40 1aiyG1 CYS 11 HB2 0.06 0.01 0.09 -0.04 2.97 3.09 1aiyG1 CYS 11 HB3 0.08 -0.23 0.20 -0.04 2.97 2.98 1aiyG1 SER 12 H 0.06 0.00 0.22 -0.55 8.46 8.19 1aiyG1 SER 12 HA 0.04 0.32 0.81 -0.75 4.49 4.90 1aiyG1 SER 12 HB2 0.05 0.10 -0.03 -0.04 3.95 4.03 1aiyG1 SER 12 HB3 0.08 -0.29 0.12 -0.04 3.93 3.80 1aiyG1 LEU 13 H 0.05 0.23 0.16 -0.55 8.37 8.26 1aiyG1 LEU 13 HA 0.02 0.16 0.45 -0.75 4.35 4.23 1aiyG1 LEU 13 HB2 0.04 -0.00 0.14 -0.04 1.64 1.78 1aiyG1 LEU 13 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 1aiyG1 LEU 13 HG 0.01 0.04 0.06 -0.04 1.64 1.70 1aiyG1 LEU 13 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1aiyG1 LEU 13 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1aiyG1 TYR 14 H 0.15 -0.00 -0.20 -0.55 8.29 7.68 1aiyG1 TYR 14 HA -0.03 0.19 0.52 -0.75 4.56 4.48 1aiyG1 TYR 14 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 1aiyG1 TYR 14 HB3 -0.02 0.00 0.01 -0.04 2.98 2.92 1aiyG1 TYR 14 HD2 -0.03 -0.01 -0.07 -0.04 7.15 7.00 1aiyG1 TYR 14 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1aiyG1 GLN 15 H 0.10 -0.03 -0.13 -0.55 8.47 7.86 1aiyG1 GLN 15 HA -0.09 0.15 0.50 -0.75 4.36 4.17 1aiyG1 GLN 15 HB2 0.06 -0.22 0.20 -0.04 2.15 2.15 1aiyG1 GLN 15 HB3 0.07 0.10 -0.03 -0.04 2.02 2.12 1aiyG1 GLN 15 HG2 0.04 0.07 0.02 -0.04 2.40 2.49 1aiyG1 GLN 15 HG3 0.09 -0.05 -0.01 -0.04 2.39 2.38 1aiyG1 GLN 15 HE21 0.06 -0.10 0.02 -0.04 6.97 6.91 1aiyG1 GLN 15 HE22 0.05 0.11 -0.00 -0.04 7.69 7.81 1aiyG1 LEU 16 H 0.02 0.33 -0.00 -0.55 8.37 8.17 1aiyG1 LEU 16 HA 0.13 0.02 0.29 -0.75 4.35 4.04 1aiyG1 LEU 16 HB2 0.02 0.04 0.03 -0.04 1.64 1.69 1aiyG1 LEU 16 HB3 0.05 0.04 -0.00 -0.04 1.64 1.68 1aiyG1 LEU 16 HG 0.07 -0.13 0.11 -0.04 1.64 1.65 1aiyG1 LEU 16 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1aiyG1 LEU 16 HD23 0.11 0.00 0.02 -0.04 0.89 0.98 1aiyG1 GLU 17 H -0.11 0.03 -1.10 -0.55 8.60 6.88 1aiyG1 GLU 17 HA -0.08 0.03 0.28 -0.75 4.29 3.76 1aiyG1 GLU 17 HB2 -0.19 0.21 0.14 -0.04 2.09 2.21 1aiyG1 GLU 17 HB3 -0.26 -0.00 -0.00 -0.04 1.99 1.68 1aiyG1 GLU 17 HG2 -0.11 0.02 0.00 -0.04 2.34 2.21 1aiyG1 GLU 17 HG3 -0.08 -0.03 0.02 -0.04 2.34 2.21 1aiyG1 ASN 18 H -0.31 0.30 -0.12 -0.55 8.53 7.85 1aiyG1 ASN 18 HA -0.21 -0.01 0.37 -0.75 4.76 4.16 1aiyG1 ASN 18 HB2 -0.90 0.07 0.10 -0.04 2.88 2.11 1aiyG1 ASN 18 HB3 -0.38 -0.06 0.04 -0.04 2.79 2.34 1aiyG1 ASN 18 HD21 -0.31 0.01 0.21 -0.04 7.03 6.90 1aiyG1 ASN 18 HD22 -0.19 -0.06 0.06 -0.04 7.74 7.50 1aiyG1 TYR 19 H -0.46 0.21 -0.53 -0.55 8.29 6.96 1aiyG1 TYR 19 HA -0.02 0.05 0.62 -0.75 4.56 4.46 1aiyG1 TYR 19 HB2 -0.01 0.05 0.19 -0.04 3.06 3.25 1aiyG1 TYR 19 HB3 -0.01 -0.08 0.10 -0.04 2.98 2.96 1aiyG1 TYR 19 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 1aiyG1 TYR 19 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.65 1aiyG1 CYS 20 H 0.01 0.46 -0.25 -0.55 8.50 8.17 1aiyG1 CYS 20 HA 0.03 -0.08 0.53 -0.75 4.58 4.31 1aiyG1 CYS 20 HB2 0.01 0.17 -0.24 -0.04 2.97 2.87 1aiyG1 CYS 20 HB3 -0.02 0.08 0.02 -0.04 2.97 3.01 1aiyG1 ASN 21 H 0.01 0.06 0.03 -0.55 8.53 8.09 1aiyG1 ASN 21 HA 0.00 0.10 0.22 -0.75 4.76 4.32 1aiyG1 ASN 21 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1aiyG1 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.84 1aiyG1 ASN 21 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1aiyG1 ASN 21 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71