============================================================================= 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 2.146 -2.777 10.724 -99.200 -91.000 TYR 19 0.840 -0.462 -7.298 -0.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1A2 GLY 1 HA2 0.00 -0.09 0.16 -0.51 4.01 3.57 1sf1A2 GLY 1 HA3 0.00 0.00 0.09 -0.51 4.01 3.60 1sf1A2 ILE 2 H 0.00 0.03 0.05 -0.55 8.25 7.78 1sf1A2 ILE 2 HA 0.00 -0.03 0.40 -0.75 4.18 3.80 1sf1A2 ILE 2 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 1sf1A2 ILE 2 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 1sf1A2 ILE 2 HG13 0.00 0.18 -0.03 -0.04 1.21 1.32 1sf1A2 ILE 2 HG23 0.00 0.03 -0.02 -0.04 0.93 0.90 1sf1A2 ILE 2 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 1sf1A2 VAL 3 H 0.00 0.01 0.18 -0.55 8.24 7.88 1sf1A2 VAL 3 HA 0.00 0.12 0.34 -0.75 4.13 3.84 1sf1A2 VAL 3 HB 0.00 -0.09 0.12 -0.04 2.12 2.11 1sf1A2 VAL 3 HG13 0.00 0.02 0.07 -0.04 0.97 1.03 1sf1A2 VAL 3 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1sf1A2 GLU 4 H 0.00 0.10 0.09 -0.55 8.60 8.24 1sf1A2 GLU 4 HA 0.00 -0.03 0.35 -0.75 4.29 3.85 1sf1A2 GLU 4 HB2 0.00 -0.06 -0.24 -0.04 2.09 1.75 1sf1A2 GLU 4 HB3 0.00 0.22 0.30 -0.04 1.99 2.47 1sf1A2 GLU 4 HG2 0.00 -0.08 -0.04 -0.04 2.34 2.19 1sf1A2 GLU 4 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1sf1A2 GLN 5 H 0.00 0.19 -0.02 -0.55 8.47 8.10 1sf1A2 GLN 5 HA 0.01 -0.27 0.35 -0.75 4.36 3.69 1sf1A2 GLN 5 HB2 0.01 -0.32 -0.10 -0.04 2.15 1.69 1sf1A2 GLN 5 HB3 0.01 0.37 0.01 -0.04 2.02 2.36 1sf1A2 GLN 5 HG2 0.01 -0.12 -0.53 -0.04 2.40 1.72 1sf1A2 GLN 5 HG3 0.01 0.02 -0.37 -0.04 2.39 2.00 1sf1A2 GLN 5 HE21 0.00 -0.04 -0.23 -0.04 6.97 6.67 1sf1A2 GLN 5 HE22 0.00 -0.17 -0.21 -0.04 7.69 7.28 1sf1A2 CYS 6 H 0.01 0.01 0.02 -0.55 8.50 7.99 1sf1A2 CYS 6 HA 0.02 0.10 0.34 -0.75 4.58 4.28 1sf1A2 CYS 6 HB2 0.02 0.08 0.04 -0.04 2.97 3.07 1sf1A2 CYS 6 HB3 0.02 0.10 0.09 -0.04 2.97 3.14 1sf1A2 CYS 7 H 0.01 -0.17 -0.02 -0.55 8.50 7.77 1sf1A2 CYS 7 HA 0.01 0.30 0.84 -0.75 4.58 4.98 1sf1A2 CYS 7 HB2 0.01 0.05 -0.06 -0.04 2.97 2.92 1sf1A2 CYS 7 HB3 0.01 0.07 -0.05 -0.04 2.97 2.97 1sf1A2 THR 8 H 0.01 -0.14 -0.03 -0.55 8.28 7.58 1sf1A2 THR 8 HA 0.01 0.08 0.29 -0.75 4.39 4.01 1sf1A2 THR 8 HB 0.01 0.33 0.08 -0.04 4.32 4.69 1sf1A2 THR 8 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1sf1A2 SER 9 H 0.01 -0.08 0.08 -0.55 8.46 7.92 1sf1A2 SER 9 HA 0.01 0.15 0.40 -0.75 4.49 4.29 1sf1A2 SER 9 HB2 0.01 -0.11 -0.42 -0.04 3.95 3.39 1sf1A2 SER 9 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1sf1A2 ILE 10 H 0.01 -0.00 0.10 -0.55 8.25 7.80 1sf1A2 ILE 10 HA 0.01 0.05 0.44 -0.75 4.18 3.93 1sf1A2 ILE 10 HB 0.01 0.20 -0.14 -0.04 1.89 1.93 1sf1A2 ILE 10 HG12 0.01 0.03 -0.03 -0.04 1.49 1.47 1sf1A2 ILE 10 HG13 0.01 0.08 0.06 -0.04 1.21 1.32 1sf1A2 ILE 10 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.85 1sf1A2 ILE 10 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 1sf1A2 CYS 11 H 0.01 0.12 0.01 -0.55 8.50 8.08 1sf1A2 CYS 11 HA 0.00 0.30 0.86 -0.75 4.58 4.99 1sf1A2 CYS 11 HB2 0.00 -0.30 0.16 -0.04 2.97 2.79 1sf1A2 CYS 11 HB3 -0.00 0.11 0.14 -0.04 2.97 3.17 1sf1A2 SER 12 H 0.02 0.18 -0.15 -0.55 8.46 7.97 1sf1A2 SER 12 HA -0.04 0.16 0.43 -0.75 4.49 4.30 1sf1A2 SER 12 HB2 0.11 0.04 0.06 -0.04 3.95 4.12 1sf1A2 SER 12 HB3 0.01 -0.09 0.15 -0.04 3.93 3.96 1sf1A2 LEU 13 H -0.17 0.20 0.15 -0.55 8.37 8.00 1sf1A2 LEU 13 HA -0.26 0.11 0.39 -0.75 4.35 3.84 1sf1A2 LEU 13 HB2 -0.33 -0.01 0.18 -0.04 1.64 1.44 1sf1A2 LEU 13 HB3 -0.44 0.07 -0.05 -0.04 1.64 1.18 1sf1A2 LEU 13 HG -0.23 0.03 0.03 -0.04 1.64 1.44 1sf1A2 LEU 13 HD13 -0.14 0.01 0.03 -0.04 0.93 0.79 1sf1A2 LEU 13 HD23 -0.16 0.02 -0.00 -0.04 0.89 0.71 1sf1A2 TYR 14 H -0.43 0.07 -0.23 -0.55 8.29 7.15 1sf1A2 TYR 14 HA -0.05 0.09 0.30 -0.75 4.56 4.14 1sf1A2 TYR 14 HB2 -0.03 -0.02 -0.06 -0.04 3.06 2.90 1sf1A2 TYR 14 HB3 -0.03 0.07 0.05 -0.04 2.98 3.03 1sf1A2 TYR 14 HD2 -0.03 0.00 0.01 -0.04 7.15 7.10 1sf1A2 TYR 14 HE2 -0.02 0.03 0.00 -0.04 6.85 6.82 1sf1A2 GLN 15 H -0.02 0.43 -0.82 -0.55 8.47 7.52 1sf1A2 GLN 15 HA 0.01 0.16 0.70 -0.75 4.36 4.47 1sf1A2 GLN 15 HB2 -0.03 0.07 -0.06 -0.04 2.15 2.09 1sf1A2 GLN 15 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1sf1A2 GLN 15 HG2 0.05 -0.18 -0.13 -0.04 2.40 2.10 1sf1A2 GLN 15 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 1sf1A2 GLN 15 HE21 0.08 -0.15 -0.45 -0.04 6.97 6.42 1sf1A2 GLN 15 HE22 0.03 0.03 -0.08 -0.04 7.69 7.63 1sf1A2 LEU 16 H -0.21 0.37 0.00 -0.55 8.37 7.99 1sf1A2 LEU 16 HA -0.24 0.07 0.57 -0.75 4.35 3.99 1sf1A2 LEU 16 HB2 -0.73 0.07 0.11 -0.04 1.64 1.04 1sf1A2 LEU 16 HB3 -2.97 -0.02 0.11 -0.04 1.64 -1.27 1sf1A2 LEU 16 HG -0.55 -0.00 -0.00 -0.04 1.64 1.05 1sf1A2 LEU 16 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1sf1A2 LEU 16 HD23 -0.20 -0.04 -0.15 -0.04 0.89 0.45 1sf1A2 GLU 17 H -0.10 0.22 -0.81 -0.55 8.60 7.36 1sf1A2 GLU 17 HA -0.03 0.02 0.26 -0.75 4.29 3.79 1sf1A2 GLU 17 HB2 0.01 0.11 0.03 -0.04 2.09 2.19 1sf1A2 GLU 17 HB3 0.02 0.02 -0.09 -0.04 1.99 1.90 1sf1A2 GLU 17 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1sf1A2 GLU 17 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1sf1A2 ASN 18 H 0.03 0.18 -0.80 -0.55 8.53 7.39 1sf1A2 ASN 18 HA 0.09 0.18 0.77 -0.75 4.76 5.05 1sf1A2 ASN 18 HB2 0.04 -0.01 -0.17 -0.04 2.88 2.71 1sf1A2 ASN 18 HB3 0.05 0.04 -0.03 -0.04 2.79 2.82 1sf1A2 ASN 18 HD21 0.03 -0.03 0.03 -0.04 7.03 7.01 1sf1A2 ASN 18 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 1sf1A2 TYR 19 H 0.32 0.53 -0.07 -0.55 8.29 8.51 1sf1A2 TYR 19 HA 0.00 0.10 0.53 -0.75 4.56 4.44 1sf1A2 TYR 19 HB2 -0.00 -0.02 0.16 -0.04 3.06 3.17 1sf1A2 TYR 19 HB3 0.00 -0.05 0.16 -0.04 2.98 3.05 1sf1A2 TYR 19 HD2 -0.00 -0.05 0.00 -0.04 7.15 7.06 1sf1A2 TYR 19 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1sf1A2 CYS 20 H 0.25 0.08 -0.81 -0.55 8.50 7.47 1sf1A2 CYS 20 HA -0.13 0.10 0.50 -0.75 4.58 4.29 1sf1A2 CYS 20 HB2 -0.23 -0.03 -0.07 -0.04 2.97 2.60 1sf1A2 CYS 20 HB3 -0.15 -0.03 0.09 -0.04 2.97 2.84 1sf1A2 ASN 21 H 0.00 0.31 -0.10 -0.55 8.53 8.19 1sf1A2 ASN 21 HA 0.01 0.08 0.20 -0.75 4.76 4.29 1sf1A2 ASN 21 HB2 0.06 0.04 -0.52 -0.04 2.88 2.42 1sf1A2 ASN 21 HB3 0.03 -0.01 0.02 -0.04 2.79 2.79 1sf1A2 ASN 21 HD21 0.05 0.07 0.04 -0.04 7.03 7.14 1sf1A2 ASN 21 HD22 0.03 -0.07 0.05 -0.04 7.74 7.71