============================================================================= 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 4.820 -6.242 9.159 -99.200 -91.000 TYR 19 0.840 -3.644 0.259 4.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA9 GLY 1 HA2 0.01 0.00 0.15 -0.51 4.01 3.66 1a7fA9 GLY 1 HA3 0.02 -0.09 0.13 -0.51 4.01 3.55 1a7fA9 ILE 2 H 0.07 0.02 0.10 -0.55 8.25 7.88 1a7fA9 ILE 2 HA 0.04 0.29 0.88 -0.75 4.18 4.64 1a7fA9 ILE 2 HB 0.34 -0.08 0.12 -0.04 1.89 2.22 1a7fA9 ILE 2 HG12 0.24 0.09 -0.07 -0.04 1.49 1.71 1a7fA9 ILE 2 HG13 0.07 0.12 -0.34 -0.04 1.21 1.02 1a7fA9 ILE 2 HG23 0.02 0.01 -0.15 -0.04 0.93 0.78 1a7fA9 ILE 2 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 1a7fA9 VAL 3 H 0.12 0.12 0.15 -0.55 8.24 8.09 1a7fA9 VAL 3 HA 0.02 0.13 0.39 -0.75 4.13 3.92 1a7fA9 VAL 3 HB 0.06 -0.00 0.06 -0.04 2.12 2.20 1a7fA9 VAL 3 HG13 0.03 0.03 -0.04 -0.04 0.97 0.94 1a7fA9 VAL 3 HG23 0.13 0.02 0.05 -0.04 0.95 1.12 1a7fA9 GLU 4 H 0.04 0.02 -0.24 -0.55 8.60 7.87 1a7fA9 GLU 4 HA 0.02 0.10 0.32 -0.75 4.29 3.98 1a7fA9 GLU 4 HB2 0.02 -0.02 -0.08 -0.04 2.09 1.97 1a7fA9 GLU 4 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 1a7fA9 GLU 4 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1a7fA9 GLU 4 HG3 0.02 -0.10 0.01 -0.04 2.34 2.23 1a7fA9 GLN 5 H 0.02 0.17 -0.84 -0.55 8.47 7.27 1a7fA9 GLN 5 HA 0.02 0.18 0.80 -0.75 4.36 4.61 1a7fA9 GLN 5 HB2 0.02 0.10 -0.02 -0.04 2.15 2.21 1a7fA9 GLN 5 HB3 0.03 -0.04 0.09 -0.04 2.02 2.05 1a7fA9 GLN 5 HG2 0.02 0.02 -0.35 -0.04 2.40 2.05 1a7fA9 GLN 5 HG3 0.02 0.09 -0.24 -0.04 2.39 2.22 1a7fA9 GLN 5 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.86 1a7fA9 GLN 5 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1a7fA9 CYS 6 H 0.01 0.26 -0.16 -0.55 8.50 8.06 1a7fA9 CYS 6 HA 0.01 0.14 0.88 -0.75 4.58 4.87 1a7fA9 CYS 6 HB2 -0.02 0.00 0.05 -0.04 2.97 2.97 1a7fA9 CYS 6 HB3 -0.01 -0.06 0.19 -0.04 2.97 3.04 1a7fA9 CYS 7 H 0.01 0.17 -0.21 -0.55 8.50 7.93 1a7fA9 CYS 7 HA 0.00 0.21 0.87 -0.75 4.58 4.91 1a7fA9 CYS 7 HB2 0.01 0.20 0.06 -0.04 2.97 3.19 1a7fA9 CYS 7 HB3 0.01 -0.01 0.08 -0.04 2.97 3.01 1a7fA9 THR 8 H 0.01 0.03 -0.32 -0.55 8.28 7.45 1a7fA9 THR 8 HA 0.00 0.20 0.87 -0.75 4.39 4.72 1a7fA9 THR 8 HB 0.01 -0.11 0.08 -0.04 4.32 4.25 1a7fA9 THR 8 HG23 0.01 0.00 -0.07 -0.04 1.22 1.11 1a7fA9 SER 9 H 0.01 0.04 0.01 -0.55 8.46 7.98 1a7fA9 SER 9 HA 0.00 0.20 0.67 -0.75 4.49 4.61 1a7fA9 SER 9 HB2 0.01 0.07 -0.03 -0.04 3.95 3.96 1a7fA9 SER 9 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 1a7fA9 ILE 10 H 0.00 0.12 0.09 -0.55 8.25 7.91 1a7fA9 ILE 10 HA 0.00 0.13 0.71 -0.75 4.18 4.27 1a7fA9 ILE 10 HB -0.00 -0.01 0.24 -0.04 1.89 2.07 1a7fA9 ILE 10 HG12 -0.00 -0.07 0.11 -0.04 1.49 1.49 1a7fA9 ILE 10 HG13 -0.00 0.01 0.05 -0.04 1.21 1.22 1a7fA9 ILE 10 HG23 -0.00 0.03 0.01 -0.04 0.93 0.93 1a7fA9 ILE 10 HD13 -0.00 0.04 -0.13 -0.04 0.88 0.74 1a7fA9 CYS 11 H 0.01 0.24 0.10 -0.55 8.50 8.31 1a7fA9 CYS 11 HA 0.05 0.09 0.41 -0.75 4.58 4.37 1a7fA9 CYS 11 HB2 0.02 0.07 0.22 -0.04 2.97 3.24 1a7fA9 CYS 11 HB3 0.03 0.01 0.08 -0.04 2.97 3.04 1a7fA9 SER 12 H 0.16 0.15 0.19 -0.55 8.46 8.41 1a7fA9 SER 12 HA 0.04 0.27 0.89 -0.75 4.49 4.94 1a7fA9 SER 12 HB2 0.10 -0.20 0.05 -0.04 3.95 3.85 1a7fA9 SER 12 HB3 -0.06 0.14 0.07 -0.04 3.93 4.03 1a7fA9 LEU 13 H 0.07 0.25 0.16 -0.55 8.37 8.30 1a7fA9 LEU 13 HA 0.02 0.10 0.45 -0.75 4.35 4.17 1a7fA9 LEU 13 HB2 0.02 0.06 0.12 -0.04 1.64 1.81 1a7fA9 LEU 13 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 1a7fA9 LEU 13 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 1a7fA9 LEU 13 HD13 0.03 -0.00 -0.20 -0.04 0.93 0.71 1a7fA9 LEU 13 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1a7fA9 TYR 14 H 0.31 0.08 -0.22 -0.55 8.29 7.92 1a7fA9 TYR 14 HA 0.00 0.09 0.32 -0.75 4.56 4.22 1a7fA9 TYR 14 HB2 0.00 0.06 0.08 -0.04 3.06 3.17 1a7fA9 TYR 14 HB3 -0.00 -0.02 0.09 -0.04 2.98 3.00 1a7fA9 TYR 14 HD2 -0.00 -0.11 -0.12 -0.04 7.15 6.88 1a7fA9 TYR 14 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1a7fA9 GLN 15 H 0.04 0.23 -0.63 -0.55 8.47 7.56 1a7fA9 GLN 15 HA -0.44 0.16 0.65 -0.75 4.36 3.98 1a7fA9 GLN 15 HB2 -0.11 0.04 0.14 -0.04 2.15 2.18 1a7fA9 GLN 15 HB3 -0.12 0.01 -0.04 -0.04 2.02 1.83 1a7fA9 GLN 15 HG2 -0.17 0.03 0.05 -0.04 2.40 2.27 1a7fA9 GLN 15 HG3 -0.71 -0.00 -0.02 -0.04 2.39 1.62 1a7fA9 GLN 15 HE21 -0.03 0.06 0.03 -0.04 6.97 6.99 1a7fA9 GLN 15 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 1a7fA9 LEU 16 H -0.08 0.20 0.01 -0.55 8.37 7.96 1a7fA9 LEU 16 HA -0.35 0.04 0.42 -0.75 4.35 3.71 1a7fA9 LEU 16 HB2 -0.10 0.01 0.17 -0.04 1.64 1.68 1a7fA9 LEU 16 HB3 -0.14 0.02 0.04 -0.04 1.64 1.51 1a7fA9 LEU 16 HG -0.29 -0.02 0.00 -0.04 1.64 1.28 1a7fA9 LEU 16 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.74 1a7fA9 LEU 16 HD23 -0.87 -0.00 0.04 -0.04 0.89 0.02 1a7fA9 GLU 17 H -0.03 0.23 -0.73 -0.55 8.60 7.52 1a7fA9 GLU 17 HA 0.02 0.06 0.39 -0.75 4.29 4.02 1a7fA9 GLU 17 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 1a7fA9 GLU 17 HB3 0.00 0.08 -0.06 -0.04 1.99 1.97 1a7fA9 GLU 17 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1a7fA9 GLU 17 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1a7fA9 ASN 18 H 0.04 0.38 -0.33 -0.55 8.53 8.07 1a7fA9 ASN 18 HA 0.03 0.08 0.38 -0.75 4.76 4.50 1a7fA9 ASN 18 HB2 -0.00 0.03 0.11 -0.04 2.88 2.97 1a7fA9 ASN 18 HB3 0.10 0.04 0.01 -0.04 2.79 2.90 1a7fA9 ASN 18 HD21 -0.05 -0.01 -0.09 -0.04 7.03 6.85 1a7fA9 ASN 18 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.64 1a7fA9 TYR 19 H 0.29 0.32 -0.68 -0.55 8.29 7.68 1a7fA9 TYR 19 HA -0.02 0.03 0.45 -0.75 4.56 4.27 1a7fA9 TYR 19 HB2 -0.01 0.33 0.13 -0.04 3.06 3.47 1a7fA9 TYR 19 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 1a7fA9 TYR 19 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.05 1a7fA9 TYR 19 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1a7fA9 CYS 20 H 0.08 0.34 -0.59 -0.55 8.50 7.79 1a7fA9 CYS 20 HA 0.04 0.14 0.67 -0.75 4.58 4.69 1a7fA9 CYS 20 HB2 0.04 0.14 0.12 -0.04 2.97 3.23 1a7fA9 CYS 20 HB3 0.02 -0.04 0.20 -0.04 2.97 3.12 1a7fA9 ASN 21 H -0.00 0.15 -0.73 -0.55 8.53 7.40 1a7fA9 ASN 21 HA -0.00 0.13 0.40 -0.75 4.76 4.53 1a7fA9 ASN 21 HB2 -0.04 0.09 0.07 -0.04 2.88 2.96 1a7fA9 ASN 21 HB3 -0.03 -0.04 0.05 -0.04 2.79 2.73 1a7fA9 ASN 21 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 1a7fA9 ASN 21 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66