============================================================================= 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 9.040 -1.774 10.642 -99.200 -91.000 TYR 19 0.840 0.237 -2.461 -0.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A15 GLY 1 HA2 0.01 -0.02 0.08 -0.51 4.01 3.57 1sf1A15 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 1sf1A15 ILE 2 H 0.01 0.17 0.05 -0.55 8.25 7.93 1sf1A15 ILE 2 HA 0.00 0.04 0.56 -0.75 4.18 4.03 1sf1A15 ILE 2 HB 0.01 -0.03 0.06 -0.04 1.89 1.88 1sf1A15 ILE 2 HG12 0.00 -0.01 0.01 -0.04 1.49 1.46 1sf1A15 ILE 2 HG13 0.00 0.01 -0.04 -0.04 1.21 1.15 1sf1A15 ILE 2 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 1sf1A15 ILE 2 HD13 0.01 -0.00 0.04 -0.04 0.88 0.88 1sf1A15 VAL 3 H 0.00 0.11 0.17 -0.55 8.24 7.98 1sf1A15 VAL 3 HA 0.01 0.03 0.41 -0.75 4.13 3.83 1sf1A15 VAL 3 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 1sf1A15 VAL 3 HG13 0.01 0.02 0.03 -0.04 0.97 0.98 1sf1A15 VAL 3 HG23 0.00 0.00 0.14 -0.04 0.95 1.05 1sf1A15 GLU 4 H 0.01 0.12 -0.02 -0.55 8.60 8.17 1sf1A15 GLU 4 HA 0.01 0.05 0.42 -0.75 4.29 4.01 1sf1A15 GLU 4 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1sf1A15 GLU 4 HB3 0.01 0.20 -0.09 -0.04 1.99 2.07 1sf1A15 GLU 4 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 1sf1A15 GLU 4 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 1sf1A15 GLN 5 H 0.01 0.32 0.13 -0.55 8.47 8.38 1sf1A15 GLN 5 HA 0.03 0.22 0.27 -0.75 4.36 4.12 1sf1A15 GLN 5 HB2 0.03 -0.20 -0.12 -0.04 2.15 1.83 1sf1A15 GLN 5 HB3 0.02 0.28 -0.12 -0.04 2.02 2.17 1sf1A15 GLN 5 HG2 0.02 0.01 -0.39 -0.04 2.40 2.00 1sf1A15 GLN 5 HG3 0.03 -0.05 -0.58 -0.04 2.39 1.74 1sf1A15 GLN 5 HE21 0.01 0.03 -0.12 -0.04 6.97 6.85 1sf1A15 GLN 5 HE22 0.01 0.08 -0.17 -0.04 7.69 7.58 1sf1A15 CYS 6 H 0.05 0.07 -0.11 -0.55 8.50 7.96 1sf1A15 CYS 6 HA 0.02 0.20 0.70 -0.75 4.58 4.75 1sf1A15 CYS 6 HB2 0.02 0.00 0.14 -0.04 2.97 3.09 1sf1A15 CYS 6 HB3 0.04 0.06 0.07 -0.04 2.97 3.11 1sf1A15 CYS 7 H 0.03 0.07 0.06 -0.55 8.50 8.11 1sf1A15 CYS 7 HA 0.01 0.21 0.73 -0.75 4.58 4.78 1sf1A15 CYS 7 HB2 0.00 0.02 0.05 -0.04 2.97 3.00 1sf1A15 CYS 7 HB3 0.01 -0.08 0.14 -0.04 2.97 3.00 1sf1A15 THR 8 H 0.03 0.09 -0.07 -0.55 8.28 7.78 1sf1A15 THR 8 HA 0.02 0.02 0.33 -0.75 4.39 4.00 1sf1A15 THR 8 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 1sf1A15 THR 8 HG23 0.01 0.01 0.04 -0.04 1.22 1.25 1sf1A15 SER 9 H 0.04 0.05 -0.03 -0.55 8.46 7.98 1sf1A15 SER 9 HA 0.04 0.03 0.33 -0.75 4.49 4.13 1sf1A15 SER 9 HB2 0.05 0.20 0.43 -0.04 3.95 4.59 1sf1A15 SER 9 HB3 0.08 -0.14 -0.20 -0.04 3.93 3.62 1sf1A15 ILE 10 H 0.03 0.05 0.09 -0.55 8.25 7.88 1sf1A15 ILE 10 HA 0.02 -0.00 0.40 -0.75 4.18 3.85 1sf1A15 ILE 10 HB 0.00 -0.00 -0.47 -0.04 1.89 1.38 1sf1A15 ILE 10 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1sf1A15 ILE 10 HG13 0.00 -0.02 0.09 -0.04 1.21 1.24 1sf1A15 ILE 10 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.79 1sf1A15 ILE 10 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1sf1A15 CYS 11 H 0.02 0.07 0.12 -0.55 8.50 8.16 1sf1A15 CYS 11 HA 0.06 0.14 0.30 -0.75 4.58 4.31 1sf1A15 CYS 11 HB2 0.06 -0.27 -0.42 -0.04 2.97 2.30 1sf1A15 CYS 11 HB3 0.06 0.02 0.17 -0.04 2.97 3.17 1sf1A15 SER 12 H 0.01 0.10 0.13 -0.55 8.46 8.16 1sf1A15 SER 12 HA 0.01 0.24 0.81 -0.75 4.49 4.80 1sf1A15 SER 12 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 1sf1A15 SER 12 HB3 0.03 -0.03 0.06 -0.04 3.93 3.94 1sf1A15 LEU 13 H -0.03 0.12 0.11 -0.55 8.37 8.03 1sf1A15 LEU 13 HA -0.08 0.04 0.33 -0.75 4.35 3.89 1sf1A15 LEU 13 HB2 -0.13 0.00 0.20 -0.04 1.64 1.68 1sf1A15 LEU 13 HB3 -0.39 -0.02 0.10 -0.04 1.64 1.30 1sf1A15 LEU 13 HG -0.10 0.01 0.06 -0.04 1.64 1.57 1sf1A15 LEU 13 HD13 -0.09 0.01 0.04 -0.04 0.93 0.85 1sf1A15 LEU 13 HD23 -0.23 0.00 -0.03 -0.04 0.89 0.59 1sf1A15 TYR 14 H -0.10 0.03 -0.02 -0.55 8.29 7.64 1sf1A15 TYR 14 HA -0.02 0.06 0.36 -0.75 4.56 4.20 1sf1A15 TYR 14 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 1sf1A15 TYR 14 HB3 -0.03 0.04 -0.00 -0.04 2.98 2.95 1sf1A15 TYR 14 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.12 1sf1A15 TYR 14 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 1sf1A15 GLN 15 H 0.13 0.14 0.11 -0.55 8.47 8.30 1sf1A15 GLN 15 HA -0.05 -0.02 0.37 -0.75 4.36 3.91 1sf1A15 GLN 15 HB2 -0.07 0.12 0.26 -0.04 2.15 2.41 1sf1A15 GLN 15 HB3 -0.13 -0.03 0.12 -0.04 2.02 1.93 1sf1A15 GLN 15 HG2 0.03 -0.12 -0.45 -0.04 2.40 1.83 1sf1A15 GLN 15 HG3 0.04 0.08 -0.45 -0.04 2.39 2.02 1sf1A15 GLN 15 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 1sf1A15 GLN 15 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 1sf1A15 LEU 16 H -0.01 0.38 -0.69 -0.55 8.37 7.51 1sf1A15 LEU 16 HA -0.03 0.11 0.80 -0.75 4.35 4.47 1sf1A15 LEU 16 HB2 -0.00 0.39 0.13 -0.04 1.64 2.12 1sf1A15 LEU 16 HB3 0.05 -0.23 0.15 -0.04 1.64 1.56 1sf1A15 LEU 16 HG 0.04 0.08 -0.25 -0.04 1.64 1.47 1sf1A15 LEU 16 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1sf1A15 LEU 16 HD23 -0.12 0.08 -0.43 -0.04 0.89 0.37 1sf1A15 GLU 17 H 0.02 0.19 0.08 -0.55 8.60 8.35 1sf1A15 GLU 17 HA 0.01 0.02 0.31 -0.75 4.29 3.88 1sf1A15 GLU 17 HB2 -0.00 0.01 -0.43 -0.04 2.09 1.63 1sf1A15 GLU 17 HB3 0.01 0.00 0.19 -0.04 1.99 2.15 1sf1A15 GLU 17 HG2 -0.02 0.00 0.03 -0.04 2.34 2.32 1sf1A15 GLU 17 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.35 1sf1A15 ASN 18 H 0.07 -0.05 -0.92 -0.55 8.53 7.08 1sf1A15 ASN 18 HA 0.05 0.05 0.31 -0.75 4.76 4.42 1sf1A15 ASN 18 HB2 0.03 0.24 -0.43 -0.04 2.88 2.67 1sf1A15 ASN 18 HB3 0.04 -0.26 0.09 -0.04 2.79 2.62 1sf1A15 ASN 18 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 1sf1A15 ASN 18 HD22 0.02 -0.05 0.05 -0.04 7.74 7.72 1sf1A15 TYR 19 H 0.05 0.33 0.06 -0.55 8.29 8.18 1sf1A15 TYR 19 HA 0.01 0.06 0.39 -0.75 4.56 4.26 1sf1A15 TYR 19 HB2 0.01 -0.14 -0.22 -0.04 3.06 2.66 1sf1A15 TYR 19 HB3 0.01 0.10 0.15 -0.04 2.98 3.19 1sf1A15 TYR 19 HD2 0.01 -0.05 0.04 -0.04 7.15 7.10 1sf1A15 TYR 19 HE2 0.01 0.01 0.04 -0.04 6.85 6.86 1sf1A15 CYS 20 H 0.10 -0.03 -0.48 -0.55 8.50 7.54 1sf1A15 CYS 20 HA 0.07 0.25 0.78 -0.75 4.58 4.93 1sf1A15 CYS 20 HB2 0.05 0.10 -0.07 -0.04 2.97 3.01 1sf1A15 CYS 20 HB3 0.04 -0.06 -0.07 -0.04 2.97 2.84 1sf1A15 ASN 21 H 0.09 -0.02 -0.21 -0.55 8.53 7.85 1sf1A15 ASN 21 HA 0.05 0.02 0.14 -0.75 4.76 4.22 1sf1A15 ASN 21 HB2 0.06 0.07 -0.61 -0.04 2.88 2.36 1sf1A15 ASN 21 HB3 0.04 0.03 0.13 -0.04 2.79 2.95 1sf1A15 ASN 21 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 1sf1A15 ASN 21 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72