============================================================================= 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 4.440 -6.845 9.348 -99.200 -91.000 TYR 19 0.840 -2.345 -0.006 4.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA15 GLY 1 HA2 -0.02 -0.05 0.16 -0.51 4.01 3.60 1a7fA15 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.57 1a7fA15 ILE 2 H -0.00 -0.14 0.10 -0.55 8.25 7.66 1a7fA15 ILE 2 HA -0.01 0.28 0.81 -0.75 4.18 4.51 1a7fA15 ILE 2 HB -0.12 0.12 -0.12 -0.04 1.89 1.72 1a7fA15 ILE 2 HG12 0.15 -0.05 -0.20 -0.04 1.49 1.35 1a7fA15 ILE 2 HG13 -0.28 0.05 0.04 -0.04 1.21 0.97 1a7fA15 ILE 2 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.92 1a7fA15 ILE 2 HD13 -0.32 0.01 -0.00 -0.04 0.88 0.53 1a7fA15 VAL 3 H 0.03 0.05 0.18 -0.55 8.24 7.95 1a7fA15 VAL 3 HA 0.07 0.20 0.72 -0.75 4.13 4.37 1a7fA15 VAL 3 HB 0.03 0.00 0.08 -0.04 2.12 2.19 1a7fA15 VAL 3 HG13 0.03 0.01 0.05 -0.04 0.97 1.02 1a7fA15 VAL 3 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 1a7fA15 GLU 4 H 0.02 -0.03 -0.07 -0.55 8.60 7.97 1a7fA15 GLU 4 HA 0.02 0.14 0.63 -0.75 4.29 4.32 1a7fA15 GLU 4 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1a7fA15 GLU 4 HB3 0.01 0.07 0.16 -0.04 1.99 2.20 1a7fA15 GLU 4 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1a7fA15 GLU 4 HG3 0.01 -0.11 -0.07 -0.04 2.34 2.12 1a7fA15 GLN 5 H 0.03 0.20 -0.42 -0.55 8.47 7.73 1a7fA15 GLN 5 HA 0.02 0.18 0.63 -0.75 4.36 4.44 1a7fA15 GLN 5 HB2 0.03 0.03 -0.48 -0.04 2.15 1.69 1a7fA15 GLN 5 HB3 0.04 0.01 -0.12 -0.04 2.02 1.92 1a7fA15 GLN 5 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.28 1a7fA15 GLN 5 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 1a7fA15 GLN 5 HE21 0.02 0.01 -0.08 -0.04 6.97 6.87 1a7fA15 GLN 5 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 1a7fA15 CYS 6 H 0.03 0.17 0.07 -0.55 8.50 8.22 1a7fA15 CYS 6 HA 0.02 0.23 0.90 -0.75 4.58 4.98 1a7fA15 CYS 6 HB2 0.01 0.04 0.11 -0.04 2.97 3.09 1a7fA15 CYS 6 HB3 0.01 -0.04 0.28 -0.04 2.97 3.18 1a7fA15 CYS 7 H 0.02 -0.01 -0.05 -0.55 8.50 7.91 1a7fA15 CYS 7 HA 0.01 0.11 0.51 -0.75 4.58 4.45 1a7fA15 CYS 7 HB2 0.02 -0.02 0.22 -0.04 2.97 3.14 1a7fA15 CYS 7 HB3 0.01 0.01 -0.05 -0.04 2.97 2.91 1a7fA15 THR 8 H 0.01 -0.02 -0.25 -0.55 8.28 7.47 1a7fA15 THR 8 HA 0.01 0.12 0.56 -0.75 4.39 4.33 1a7fA15 THR 8 HB 0.01 -0.00 0.01 -0.04 4.32 4.29 1a7fA15 THR 8 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1a7fA15 SER 9 H 0.01 0.02 -0.10 -0.55 8.46 7.85 1a7fA15 SER 9 HA 0.01 0.21 0.84 -0.75 4.49 4.79 1a7fA15 SER 9 HB2 0.01 0.06 -0.00 -0.04 3.95 3.98 1a7fA15 SER 9 HB3 0.01 0.03 -0.04 -0.04 3.93 3.88 1a7fA15 ILE 10 H 0.01 0.13 0.10 -0.55 8.25 7.94 1a7fA15 ILE 10 HA 0.01 0.13 0.68 -0.75 4.18 4.25 1a7fA15 ILE 10 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 1a7fA15 ILE 10 HG12 -0.00 -0.05 -0.04 -0.04 1.49 1.36 1a7fA15 ILE 10 HG13 -0.00 0.08 -0.04 -0.04 1.21 1.21 1a7fA15 ILE 10 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1a7fA15 ILE 10 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.82 1a7fA15 CYS 11 H 0.02 0.14 0.15 -0.55 8.50 8.26 1a7fA15 CYS 11 HA 0.06 0.15 0.56 -0.75 4.58 4.60 1a7fA15 CYS 11 HB2 0.04 -0.08 0.25 -0.04 2.97 3.15 1a7fA15 CYS 11 HB3 0.12 0.00 0.08 -0.04 2.97 3.14 1a7fA15 SER 12 H 0.08 0.21 0.20 -0.55 8.46 8.40 1a7fA15 SER 12 HA 0.06 0.13 0.36 -0.75 4.49 4.29 1a7fA15 SER 12 HB2 0.05 0.35 0.14 -0.04 3.95 4.45 1a7fA15 SER 12 HB3 0.32 -0.05 -0.19 -0.04 3.93 3.97 1a7fA15 LEU 13 H 0.07 0.24 0.16 -0.55 8.37 8.30 1a7fA15 LEU 13 HA 0.00 0.11 0.49 -0.75 4.35 4.19 1a7fA15 LEU 13 HB2 0.04 0.01 0.17 -0.04 1.64 1.82 1a7fA15 LEU 13 HB3 0.04 0.06 -0.04 -0.04 1.64 1.67 1a7fA15 LEU 13 HG -0.00 0.00 0.04 -0.04 1.64 1.64 1a7fA15 LEU 13 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1a7fA15 LEU 13 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1a7fA15 TYR 14 H 0.29 0.09 -0.14 -0.55 8.29 7.98 1a7fA15 TYR 14 HA 0.00 0.10 0.36 -0.75 4.56 4.27 1a7fA15 TYR 14 HB2 0.01 0.07 0.07 -0.04 3.06 3.16 1a7fA15 TYR 14 HB3 0.00 -0.03 0.08 -0.04 2.98 2.99 1a7fA15 TYR 14 HD2 0.01 -0.12 -0.12 -0.04 7.15 6.88 1a7fA15 TYR 14 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 1a7fA15 GLN 15 H 0.02 0.14 -0.68 -0.55 8.47 7.41 1a7fA15 GLN 15 HA -0.52 0.14 0.49 -0.75 4.36 3.72 1a7fA15 GLN 15 HB2 -0.10 -0.07 0.06 -0.04 2.15 1.99 1a7fA15 GLN 15 HB3 -0.09 0.02 0.12 -0.04 2.02 2.03 1a7fA15 GLN 15 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 1a7fA15 GLN 15 HG3 -0.01 0.05 -0.04 -0.04 2.39 2.35 1a7fA15 GLN 15 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.94 1a7fA15 GLN 15 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 1a7fA15 LEU 16 H -0.14 0.21 0.03 -0.55 8.37 7.92 1a7fA15 LEU 16 HA -0.80 0.10 0.39 -0.75 4.35 3.29 1a7fA15 LEU 16 HB2 -0.18 0.01 0.16 -0.04 1.64 1.59 1a7fA15 LEU 16 HB3 -0.25 0.01 0.00 -0.04 1.64 1.36 1a7fA15 LEU 16 HG -0.42 -0.04 0.04 -0.04 1.64 1.18 1a7fA15 LEU 16 HD13 -0.19 -0.00 0.01 -0.04 0.93 0.71 1a7fA15 LEU 16 HD23 -1.28 0.01 0.03 -0.04 0.89 -0.39 1a7fA15 GLU 17 H -0.05 0.28 -0.55 -0.55 8.60 7.73 1a7fA15 GLU 17 HA 0.01 0.00 0.33 -0.75 4.29 3.88 1a7fA15 GLU 17 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1a7fA15 GLU 17 HB3 0.00 0.10 -0.05 -0.04 1.99 2.00 1a7fA15 GLU 17 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 1a7fA15 GLU 17 HG3 0.02 -0.02 0.07 -0.04 2.34 2.36 1a7fA15 ASN 18 H 0.09 0.39 -0.69 -0.55 8.53 7.77 1a7fA15 ASN 18 HA 0.04 0.10 0.69 -0.75 4.76 4.83 1a7fA15 ASN 18 HB2 -0.01 0.03 0.07 -0.04 2.88 2.93 1a7fA15 ASN 18 HB3 0.02 0.04 0.16 -0.04 2.79 2.97 1a7fA15 ASN 18 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1a7fA15 ASN 18 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 1a7fA15 TYR 19 H 0.21 0.35 -0.51 -0.55 8.29 7.79 1a7fA15 TYR 19 HA -0.02 0.17 0.86 -0.75 4.56 4.81 1a7fA15 TYR 19 HB2 -0.02 0.24 0.13 -0.04 3.06 3.37 1a7fA15 TYR 19 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 1a7fA15 TYR 19 HD2 -0.03 -0.07 -0.22 -0.04 7.15 6.79 1a7fA15 TYR 19 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.68 1a7fA15 CYS 20 H 0.07 0.17 -0.13 -0.55 8.50 8.07 1a7fA15 CYS 20 HA 0.04 0.19 0.70 -0.75 4.58 4.76 1a7fA15 CYS 20 HB2 0.04 0.04 0.12 -0.04 2.97 3.12 1a7fA15 CYS 20 HB3 0.02 -0.02 0.21 -0.04 2.97 3.14 1a7fA15 ASN 21 H -0.01 0.16 -0.78 -0.55 8.53 7.36 1a7fA15 ASN 21 HA -0.01 0.08 0.16 -0.75 4.76 4.23 1a7fA15 ASN 21 HB2 -0.06 0.05 -0.03 -0.04 2.88 2.80 1a7fA15 ASN 21 HB3 -0.03 -0.00 0.01 -0.04 2.79 2.72 1a7fA15 ASN 21 HD21 -0.02 0.01 0.02 -0.04 7.03 6.99 1a7fA15 ASN 21 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66