============================================================================= 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 4.392 -8.742 7.249 -99.200 -91.000 TYR 19 0.840 -2.673 -0.124 5.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA2 GLY 1 HA2 0.02 -0.03 0.05 -0.51 4.01 3.53 1a7fA2 GLY 1 HA3 0.01 0.03 0.17 -0.51 4.01 3.71 1a7fA2 ILE 2 H 0.03 -0.07 0.05 -0.55 8.25 7.71 1a7fA2 ILE 2 HA 0.09 0.23 0.80 -0.75 4.18 4.55 1a7fA2 ILE 2 HB 0.01 0.12 -0.12 -0.04 1.89 1.86 1a7fA2 ILE 2 HG12 0.23 -0.03 -0.20 -0.04 1.49 1.45 1a7fA2 ILE 2 HG13 0.30 0.02 -0.00 -0.04 1.21 1.49 1a7fA2 ILE 2 HG23 0.04 0.00 0.06 -0.04 0.93 0.99 1a7fA2 ILE 2 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 1a7fA2 VAL 3 H 0.05 0.12 0.18 -0.55 8.24 8.04 1a7fA2 VAL 3 HA 0.05 0.22 0.75 -0.75 4.13 4.39 1a7fA2 VAL 3 HB 0.03 0.01 0.09 -0.04 2.12 2.21 1a7fA2 VAL 3 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 1a7fA2 VAL 3 HG23 0.06 0.03 -0.02 -0.04 0.95 0.99 1a7fA2 GLU 4 H 0.03 0.00 -0.00 -0.55 8.60 8.08 1a7fA2 GLU 4 HA 0.02 0.14 0.65 -0.75 4.29 4.35 1a7fA2 GLU 4 HB2 0.02 -0.02 0.15 -0.04 2.09 2.19 1a7fA2 GLU 4 HB3 0.01 0.07 0.23 -0.04 1.99 2.26 1a7fA2 GLU 4 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1a7fA2 GLU 4 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1a7fA2 GLN 5 H 0.03 0.16 -0.82 -0.55 8.47 7.29 1a7fA2 GLN 5 HA 0.02 0.25 0.84 -0.75 4.36 4.71 1a7fA2 GLN 5 HB2 0.04 -0.06 -0.40 -0.04 2.15 1.69 1a7fA2 GLN 5 HB3 0.04 0.04 -0.14 -0.04 2.02 1.92 1a7fA2 GLN 5 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 1a7fA2 GLN 5 HG3 0.03 0.06 -0.14 -0.04 2.39 2.30 1a7fA2 GLN 5 HE21 0.02 -0.02 -0.22 -0.04 6.97 6.71 1a7fA2 GLN 5 HE22 0.03 -0.03 -0.11 -0.04 7.69 7.54 1a7fA2 CYS 6 H 0.02 0.15 -0.02 -0.55 8.50 8.10 1a7fA2 CYS 6 HA 0.01 0.15 0.79 -0.75 4.58 4.78 1a7fA2 CYS 6 HB2 0.01 0.06 0.00 -0.04 2.97 3.01 1a7fA2 CYS 6 HB3 0.01 -0.08 0.09 -0.04 2.97 2.96 1a7fA2 CYS 7 H 0.01 0.02 -0.12 -0.55 8.50 7.87 1a7fA2 CYS 7 HA 0.00 0.10 0.48 -0.75 4.58 4.42 1a7fA2 CYS 7 HB2 0.01 0.18 0.29 -0.04 2.97 3.40 1a7fA2 CYS 7 HB3 0.01 -0.07 0.08 -0.04 2.97 2.95 1a7fA2 THR 8 H 0.01 0.01 -0.07 -0.55 8.28 7.68 1a7fA2 THR 8 HA 0.00 0.10 0.45 -0.75 4.39 4.19 1a7fA2 THR 8 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1a7fA2 THR 8 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1a7fA2 SER 9 H 0.01 -0.11 -0.39 -0.55 8.46 7.42 1a7fA2 SER 9 HA 0.00 0.12 0.55 -0.75 4.49 4.41 1a7fA2 SER 9 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 1a7fA2 SER 9 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 1a7fA2 ILE 10 H 0.00 0.09 0.03 -0.55 8.25 7.82 1a7fA2 ILE 10 HA 0.00 0.29 0.90 -0.75 4.18 4.62 1a7fA2 ILE 10 HB -0.00 -0.05 0.25 -0.04 1.89 2.04 1a7fA2 ILE 10 HG12 -0.00 0.14 -0.15 -0.04 1.49 1.43 1a7fA2 ILE 10 HG13 -0.00 -0.08 0.06 -0.04 1.21 1.14 1a7fA2 ILE 10 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 1a7fA2 ILE 10 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1a7fA2 CYS 11 H 0.01 0.27 -0.23 -0.55 8.50 8.00 1a7fA2 CYS 11 HA 0.02 0.05 0.35 -0.75 4.58 4.25 1a7fA2 CYS 11 HB2 0.03 0.05 -0.05 -0.04 2.97 2.96 1a7fA2 CYS 11 HB3 0.05 -0.07 0.08 -0.04 2.97 3.00 1a7fA2 SER 12 H 0.07 0.11 0.12 -0.55 8.46 8.21 1a7fA2 SER 12 HA 0.02 0.12 0.55 -0.75 4.49 4.43 1a7fA2 SER 12 HB2 0.31 -0.00 0.20 -0.04 3.95 4.42 1a7fA2 SER 12 HB3 -0.14 -0.05 0.09 -0.04 3.93 3.78 1a7fA2 LEU 13 H 0.05 0.27 0.21 -0.55 8.37 8.36 1a7fA2 LEU 13 HA 0.01 0.12 0.37 -0.75 4.35 4.10 1a7fA2 LEU 13 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 1a7fA2 LEU 13 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1a7fA2 LEU 13 HG -0.02 0.02 0.03 -0.04 1.64 1.64 1a7fA2 LEU 13 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 1a7fA2 LEU 13 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 1a7fA2 TYR 14 H 0.35 0.04 -0.50 -0.55 8.29 7.63 1a7fA2 TYR 14 HA -0.02 0.12 0.42 -0.75 4.56 4.33 1a7fA2 TYR 14 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 1a7fA2 TYR 14 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 1a7fA2 TYR 14 HD2 -0.00 -0.06 -0.09 -0.04 7.15 6.96 1a7fA2 TYR 14 HE2 0.00 0.01 -0.01 -0.04 6.85 6.82 1a7fA2 GLN 15 H 0.08 0.36 -0.43 -0.55 8.47 7.93 1a7fA2 GLN 15 HA -0.48 0.07 0.40 -0.75 4.36 3.59 1a7fA2 GLN 15 HB2 -0.05 0.04 0.10 -0.04 2.15 2.20 1a7fA2 GLN 15 HB3 -0.05 0.05 -0.06 -0.04 2.02 1.92 1a7fA2 GLN 15 HG2 -0.17 -0.02 0.10 -0.04 2.40 2.27 1a7fA2 GLN 15 HG3 -0.04 -0.00 0.03 -0.04 2.39 2.34 1a7fA2 GLN 15 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1a7fA2 GLN 15 HE22 0.09 0.04 -0.01 -0.04 7.69 7.77 1a7fA2 LEU 16 H -0.11 0.39 -0.60 -0.55 8.37 7.51 1a7fA2 LEU 16 HA -0.48 0.06 0.32 -0.75 4.35 3.50 1a7fA2 LEU 16 HB2 -0.12 0.25 0.11 -0.04 1.64 1.84 1a7fA2 LEU 16 HB3 -0.14 -0.02 -0.02 -0.04 1.64 1.42 1a7fA2 LEU 16 HG -0.38 -0.02 -0.00 -0.04 1.64 1.19 1a7fA2 LEU 16 HD13 -0.15 0.01 0.02 -0.04 0.93 0.77 1a7fA2 LEU 16 HD23 -0.94 -0.00 0.02 -0.04 0.89 -0.07 1a7fA2 GLU 17 H -0.08 0.34 -0.58 -0.55 8.60 7.74 1a7fA2 GLU 17 HA 0.01 0.04 0.35 -0.75 4.29 3.93 1a7fA2 GLU 17 HB2 -0.06 0.16 0.13 -0.04 2.09 2.28 1a7fA2 GLU 17 HB3 -0.05 0.00 -0.06 -0.04 1.99 1.85 1a7fA2 GLU 17 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1a7fA2 GLU 17 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.38 1a7fA2 ASN 18 H 0.11 0.40 -0.56 -0.55 8.53 7.93 1a7fA2 ASN 18 HA 0.03 0.12 0.68 -0.75 4.76 4.84 1a7fA2 ASN 18 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 1a7fA2 ASN 18 HB3 0.05 0.03 0.12 -0.04 2.79 2.95 1a7fA2 ASN 18 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 1a7fA2 ASN 18 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1a7fA2 TYR 19 H 0.21 0.41 -0.57 -0.55 8.29 7.78 1a7fA2 TYR 19 HA -0.02 0.15 0.85 -0.75 4.56 4.79 1a7fA2 TYR 19 HB2 -0.02 0.27 0.13 -0.04 3.06 3.40 1a7fA2 TYR 19 HB3 -0.01 -0.05 0.19 -0.04 2.98 3.07 1a7fA2 TYR 19 HD2 -0.02 -0.09 -0.24 -0.04 7.15 6.75 1a7fA2 TYR 19 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 1a7fA2 CYS 20 H 0.05 0.19 -0.22 -0.55 8.50 7.97 1a7fA2 CYS 20 HA 0.04 0.19 0.75 -0.75 4.58 4.81 1a7fA2 CYS 20 HB2 0.02 0.04 0.09 -0.04 2.97 3.08 1a7fA2 CYS 20 HB3 0.02 0.00 0.19 -0.04 2.97 3.14 1a7fA2 ASN 21 H -0.02 0.09 -0.58 -0.55 8.53 7.47 1a7fA2 ASN 21 HA -0.01 0.22 0.60 -0.75 4.76 4.82 1a7fA2 ASN 21 HB2 -0.04 -0.00 -0.09 -0.04 2.88 2.71 1a7fA2 ASN 21 HB3 -0.05 0.03 0.01 -0.04 2.79 2.73 1a7fA2 ASN 21 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 1a7fA2 ASN 21 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.66