============================================================================= 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 14.398 -4.826 4.547 -99.200 -91.000 TYR 19 0.840 0.313 -1.640 0.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A5 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.59 1sf1A5 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 1sf1A5 ILE 2 H 0.00 0.21 0.05 -0.55 8.25 7.96 1sf1A5 ILE 2 HA 0.01 -0.05 0.46 -0.75 4.18 3.84 1sf1A5 ILE 2 HB 0.00 0.01 0.17 -0.04 1.89 2.04 1sf1A5 ILE 2 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 1sf1A5 ILE 2 HG13 0.00 -0.02 0.10 -0.04 1.21 1.25 1sf1A5 ILE 2 HG23 0.01 0.05 -0.00 -0.04 0.93 0.94 1sf1A5 ILE 2 HD13 0.00 -0.00 0.05 -0.04 0.88 0.89 1sf1A5 VAL 3 H 0.01 0.05 0.25 -0.55 8.24 8.00 1sf1A5 VAL 3 HA 0.01 0.05 0.28 -0.75 4.13 3.72 1sf1A5 VAL 3 HB 0.01 0.02 0.18 -0.04 2.12 2.29 1sf1A5 VAL 3 HG13 0.03 -0.05 -0.12 -0.04 0.97 0.79 1sf1A5 VAL 3 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 1sf1A5 GLU 4 H 0.01 0.04 -0.01 -0.55 8.60 8.10 1sf1A5 GLU 4 HA 0.02 0.06 0.38 -0.75 4.29 4.00 1sf1A5 GLU 4 HB2 0.01 0.10 -0.36 -0.04 2.09 1.79 1sf1A5 GLU 4 HB3 0.01 -0.02 0.13 -0.04 1.99 2.06 1sf1A5 GLU 4 HG2 0.01 -0.09 0.08 -0.04 2.34 2.30 1sf1A5 GLU 4 HG3 0.01 0.28 0.23 -0.04 2.34 2.83 1sf1A5 GLN 5 H 0.03 0.14 0.10 -0.55 8.47 8.18 1sf1A5 GLN 5 HA -0.02 0.12 0.51 -0.75 4.36 4.22 1sf1A5 GLN 5 HB2 0.02 0.00 0.16 -0.04 2.15 2.30 1sf1A5 GLN 5 HB3 -0.09 0.00 0.03 -0.04 2.02 1.92 1sf1A5 GLN 5 HG2 -0.07 -0.03 0.17 -0.04 2.40 2.42 1sf1A5 GLN 5 HG3 -0.02 0.03 0.15 -0.04 2.39 2.51 1sf1A5 GLN 5 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1sf1A5 GLN 5 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 1sf1A5 CYS 6 H -0.03 0.07 0.04 -0.55 8.50 8.04 1sf1A5 CYS 6 HA -0.02 -0.10 0.33 -0.75 4.58 4.03 1sf1A5 CYS 6 HB2 -0.01 0.31 -0.08 -0.04 2.97 3.14 1sf1A5 CYS 6 HB3 -0.01 -0.00 0.19 -0.04 2.97 3.10 1sf1A5 CYS 7 H -0.00 0.33 -0.65 -0.55 8.50 7.63 1sf1A5 CYS 7 HA 0.00 0.17 0.80 -0.75 4.58 4.80 1sf1A5 CYS 7 HB2 0.01 0.02 0.20 -0.04 2.97 3.15 1sf1A5 CYS 7 HB3 0.01 -0.00 0.04 -0.04 2.97 2.97 1sf1A5 THR 8 H -0.00 -0.06 -0.18 -0.55 8.28 7.49 1sf1A5 THR 8 HA -0.00 0.09 0.33 -0.75 4.39 4.05 1sf1A5 THR 8 HB -0.00 0.21 0.23 -0.04 4.32 4.71 1sf1A5 THR 8 HG23 -0.00 -0.07 -0.29 -0.04 1.22 0.82 1sf1A5 SER 9 H -0.01 -0.14 0.07 -0.55 8.46 7.83 1sf1A5 SER 9 HA -0.01 -0.01 0.28 -0.75 4.49 3.99 1sf1A5 SER 9 HB2 -0.00 0.06 0.20 -0.04 3.95 4.16 1sf1A5 SER 9 HB3 -0.00 0.11 0.39 -0.04 3.93 4.38 1sf1A5 ILE 10 H -0.02 -0.08 0.06 -0.55 8.25 7.66 1sf1A5 ILE 10 HA -0.01 0.12 0.55 -0.75 4.18 4.08 1sf1A5 ILE 10 HB -0.01 -0.05 0.00 -0.04 1.89 1.79 1sf1A5 ILE 10 HG12 -0.01 0.07 0.16 -0.04 1.49 1.67 1sf1A5 ILE 10 HG13 -0.01 0.00 -0.64 -0.04 1.21 0.52 1sf1A5 ILE 10 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1sf1A5 ILE 10 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1sf1A5 CYS 11 H -0.02 0.17 -0.02 -0.55 8.50 8.09 1sf1A5 CYS 11 HA -0.06 0.09 0.42 -0.75 4.58 4.28 1sf1A5 CYS 11 HB2 -0.16 0.08 0.15 -0.04 2.97 3.00 1sf1A5 CYS 11 HB3 -0.08 0.10 0.17 -0.04 2.97 3.12 1sf1A5 SER 12 H 0.00 0.10 0.15 -0.55 8.46 8.16 1sf1A5 SER 12 HA -0.02 0.30 0.83 -0.75 4.49 4.85 1sf1A5 SER 12 HB2 0.04 0.02 0.15 -0.04 3.95 4.12 1sf1A5 SER 12 HB3 0.04 -0.05 0.18 -0.04 3.93 4.07 1sf1A5 LEU 13 H -0.00 0.24 0.15 -0.55 8.37 8.21 1sf1A5 LEU 13 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 1sf1A5 LEU 13 HB2 -0.03 0.06 0.12 -0.04 1.64 1.75 1sf1A5 LEU 13 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 1sf1A5 LEU 13 HG -0.06 0.05 -0.00 -0.04 1.64 1.59 1sf1A5 LEU 13 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.82 1sf1A5 LEU 13 HD23 -0.15 0.02 -0.31 -0.04 0.89 0.41 1sf1A5 TYR 14 H 0.11 -0.10 -0.68 -0.55 8.29 7.06 1sf1A5 TYR 14 HA -0.01 0.16 0.41 -0.75 4.56 4.36 1sf1A5 TYR 14 HB2 -0.02 -0.10 0.05 -0.04 3.06 2.95 1sf1A5 TYR 14 HB3 -0.02 0.03 -0.07 -0.04 2.98 2.88 1sf1A5 TYR 14 HD2 -0.01 0.01 0.03 -0.04 7.15 7.15 1sf1A5 TYR 14 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1sf1A5 GLN 15 H 0.09 -0.01 -0.14 -0.55 8.47 7.87 1sf1A5 GLN 15 HA 0.08 0.26 0.79 -0.75 4.36 4.73 1sf1A5 GLN 15 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 1sf1A5 GLN 15 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.90 1sf1A5 GLN 15 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1sf1A5 GLN 15 HG3 -0.05 0.04 -0.16 -0.04 2.39 2.18 1sf1A5 GLN 15 HE21 -0.02 0.03 -0.08 -0.04 6.97 6.85 1sf1A5 GLN 15 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.58 1sf1A5 LEU 16 H 0.00 0.16 -0.08 -0.55 8.37 7.91 1sf1A5 LEU 16 HA -0.05 0.10 0.37 -0.75 4.35 4.02 1sf1A5 LEU 16 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1sf1A5 LEU 16 HB3 -0.05 -0.15 0.14 -0.04 1.64 1.54 1sf1A5 LEU 16 HG -0.13 0.11 -0.27 -0.04 1.64 1.32 1sf1A5 LEU 16 HD13 -0.31 -0.00 -0.03 -0.04 0.93 0.55 1sf1A5 LEU 16 HD23 -0.30 -0.04 -0.15 -0.04 0.89 0.35 1sf1A5 GLU 17 H 0.01 0.09 0.07 -0.55 8.60 8.22 1sf1A5 GLU 17 HA 0.02 -0.02 0.30 -0.75 4.29 3.84 1sf1A5 GLU 17 HB2 0.02 0.16 -0.56 -0.04 2.09 1.67 1sf1A5 GLU 17 HB3 0.02 0.01 0.16 -0.04 1.99 2.14 1sf1A5 GLU 17 HG2 -0.01 -0.12 0.05 -0.04 2.34 2.22 1sf1A5 GLU 17 HG3 -0.01 0.07 0.00 -0.04 2.34 2.35 1sf1A5 ASN 18 H 0.10 -0.22 -0.73 -0.55 8.53 7.13 1sf1A5 ASN 18 HA 0.06 -0.03 0.37 -0.75 4.76 4.42 1sf1A5 ASN 18 HB2 0.06 0.22 -0.20 -0.04 2.88 2.92 1sf1A5 ASN 18 HB3 0.11 0.10 -0.03 -0.04 2.79 2.93 1sf1A5 ASN 18 HD21 0.08 0.03 0.08 -0.04 7.03 7.18 1sf1A5 ASN 18 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 1sf1A5 TYR 19 H 0.19 -0.01 0.00 -0.55 8.29 7.92 1sf1A5 TYR 19 HA 0.01 0.27 0.77 -0.75 4.56 4.85 1sf1A5 TYR 19 HB2 0.01 -0.15 0.06 -0.04 3.06 2.95 1sf1A5 TYR 19 HB3 0.01 0.06 0.03 -0.04 2.98 3.03 1sf1A5 TYR 19 HD2 0.01 0.02 -0.10 -0.04 7.15 7.04 1sf1A5 TYR 19 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 1sf1A5 CYS 20 H 0.08 -0.06 -0.36 -0.55 8.50 7.61 1sf1A5 CYS 20 HA -0.00 0.14 0.39 -0.75 4.58 4.36 1sf1A5 CYS 20 HB2 0.02 0.04 0.14 -0.04 2.97 3.13 1sf1A5 CYS 20 HB3 0.05 0.12 -0.17 -0.04 2.97 2.93 1sf1A5 ASN 21 H 0.02 0.15 -0.18 -0.55 8.53 7.97 1sf1A5 ASN 21 HA 0.01 0.09 0.15 -0.75 4.76 4.26 1sf1A5 ASN 21 HB2 0.00 -0.04 -0.45 -0.04 2.88 2.35 1sf1A5 ASN 21 HB3 0.01 0.09 0.12 -0.04 2.79 2.97 1sf1A5 ASN 21 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1sf1A5 ASN 21 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70