============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 7 1.000 -4.186 3.422 -4.081 -99.200 -91.000 PHE 17 1.000 2.587 2.820 7.054 -99.200 -91.000 TYR 31 0.840 9.098 -1.159 -0.464 -99.200 -91.000 PHE 43 1.000 0.052 2.191 0.058 -99.200 -91.000 TYR 48 0.840 8.108 2.956 -0.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ha8A12 GLY 1 HA2 -0.01 -0.12 0.21 -0.51 4.01 3.58 1ha8A12 GLY 1 HA3 -0.00 0.05 0.18 -0.51 4.01 3.72 1ha8A12 GLU 2 H -0.01 0.11 0.14 -0.55 8.60 8.30 1ha8A12 GLU 2 HA 0.01 0.19 0.69 -0.75 4.29 4.43 1ha8A12 GLU 2 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 1ha8A12 GLU 2 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1ha8A12 GLU 2 HG2 -0.01 -0.09 0.18 -0.04 2.34 2.38 1ha8A12 GLU 2 HG3 -0.01 0.14 0.07 -0.04 2.34 2.50 1ha8A12 CYS 3 H -0.01 0.05 -0.06 -0.55 8.50 7.94 1ha8A12 CYS 3 HA 0.03 0.04 0.16 -0.75 4.58 4.06 1ha8A12 CYS 3 HB2 -0.10 0.16 -0.01 -0.04 2.97 2.98 1ha8A12 CYS 3 HB3 -0.06 0.07 0.04 -0.04 2.97 2.97 1ha8A12 GLU 4 H 0.01 0.15 -0.06 -0.55 8.60 8.16 1ha8A12 GLU 4 HA 0.10 0.05 0.36 -0.75 4.29 4.04 1ha8A12 GLU 4 HB2 0.02 0.10 0.06 -0.04 2.09 2.23 1ha8A12 GLU 4 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 1ha8A12 GLU 4 HG2 -0.06 0.02 0.08 -0.04 2.34 2.34 1ha8A12 GLU 4 HG3 -0.03 -0.04 0.18 -0.04 2.34 2.41 1ha8A12 GLN 5 H 0.05 0.18 -0.60 -0.55 8.47 7.55 1ha8A12 GLN 5 HA 0.06 0.05 0.39 -0.75 4.36 4.11 1ha8A12 GLN 5 HB2 0.03 0.12 0.09 -0.04 2.15 2.36 1ha8A12 GLN 5 HB3 0.04 0.11 0.02 -0.04 2.02 2.15 1ha8A12 GLN 5 HG2 0.02 -0.01 0.02 -0.04 2.40 2.40 1ha8A12 GLN 5 HG3 0.03 -0.00 0.04 -0.04 2.39 2.42 1ha8A12 GLN 5 HE21 0.03 -0.00 0.06 -0.04 6.97 7.02 1ha8A12 GLN 5 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1ha8A12 CYS 6 H 0.12 0.34 -0.41 -0.55 8.50 8.00 1ha8A12 CYS 6 HA 0.08 0.13 0.77 -0.75 4.58 4.81 1ha8A12 CYS 6 HB2 0.10 0.04 0.15 -0.04 2.97 3.23 1ha8A12 CYS 6 HB3 0.21 0.05 0.16 -0.04 2.97 3.35 1ha8A12 PHE 7 H 0.33 0.54 0.03 -0.55 8.34 8.69 1ha8A12 PHE 7 HA 0.07 -0.04 0.26 -0.75 4.62 4.16 1ha8A12 PHE 7 HB2 0.10 0.04 0.08 -0.04 3.15 3.32 1ha8A12 PHE 7 HB3 0.06 0.05 -0.03 -0.04 3.06 3.10 1ha8A12 PHE 7 HD2 0.16 -0.03 -0.14 -0.04 7.28 7.23 1ha8A12 PHE 7 HE2 0.04 0.01 -0.22 -0.04 7.38 7.17 1ha8A12 PHE 7 HZ -0.04 0.15 -0.09 -0.04 7.32 7.30 1ha8A12 SER 8 H 0.16 0.58 -0.21 -0.55 8.46 8.44 1ha8A12 SER 8 HA 0.08 0.03 0.46 -0.75 4.49 4.32 1ha8A12 SER 8 HB2 0.08 0.15 0.10 -0.04 3.95 4.25 1ha8A12 SER 8 HB3 0.05 0.05 -0.05 -0.04 3.93 3.94 1ha8A12 ASP 9 H 0.04 0.41 -0.54 -0.55 8.40 7.77 1ha8A12 ASP 9 HA 0.00 0.12 0.74 -0.75 4.63 4.74 1ha8A12 ASP 9 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1ha8A12 ASP 9 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 1ha8A12 GLY 10 H -0.03 0.31 -0.60 -0.55 8.43 7.56 1ha8A12 GLY 10 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.73 1ha8A12 GLY 10 HA3 -0.11 0.05 0.28 -0.51 4.01 3.71 1ha8A12 GLY 11 H -0.16 0.17 -0.28 -0.55 8.43 7.61 1ha8A12 GLY 11 HA2 -0.18 -0.02 -0.06 -0.51 4.01 3.23 1ha8A12 GLY 11 HA3 -0.15 -0.01 0.36 -0.51 4.01 3.70 1ha8A12 ASP 12 H -0.20 -0.12 0.03 -0.55 8.40 7.56 1ha8A12 ASP 12 HA -0.51 0.28 0.80 -0.75 4.63 4.46 1ha8A12 ASP 12 HB2 -0.16 0.01 0.04 -0.04 2.71 2.56 1ha8A12 ASP 12 HB3 -0.15 -0.10 -0.03 -0.04 2.70 2.38 1ha8A12 CYS 13 H -0.14 -0.10 0.05 -0.55 8.50 7.76 1ha8A12 CYS 13 HA -0.94 0.13 0.16 -0.75 4.58 3.18 1ha8A12 CYS 13 HB2 -0.58 0.26 0.17 -0.04 2.97 2.77 1ha8A12 CYS 13 HB3 -0.27 -0.07 0.07 -0.04 2.97 2.65 1ha8A12 THR 14 H -0.09 0.25 0.15 -0.55 8.28 8.05 1ha8A12 THR 14 HA 0.10 0.10 0.29 -0.75 4.39 4.12 1ha8A12 THR 14 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1ha8A12 THR 14 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 1ha8A12 THR 15 H 0.01 0.03 -0.07 -0.55 8.28 7.71 1ha8A12 THR 15 HA 0.05 0.14 0.23 -0.75 4.39 4.05 1ha8A12 THR 15 HB -0.01 -0.04 0.11 -0.04 4.32 4.35 1ha8A12 THR 15 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1ha8A12 CYS 16 H 0.21 0.22 -0.72 -0.55 8.50 7.66 1ha8A12 CYS 16 HA 0.14 0.13 0.59 -0.75 4.58 4.68 1ha8A12 CYS 16 HB2 0.56 0.08 -0.23 -0.04 2.97 3.34 1ha8A12 CYS 16 HB3 0.31 -0.10 0.01 -0.04 2.97 3.15 1ha8A12 PHE 17 H 0.31 0.23 0.15 -0.55 8.34 8.48 1ha8A12 PHE 17 HA 0.11 0.36 0.65 -0.75 4.62 4.99 1ha8A12 PHE 17 HB2 0.25 0.11 0.04 -0.04 3.15 3.50 1ha8A12 PHE 17 HB3 0.09 -0.01 0.15 -0.04 3.06 3.25 1ha8A12 PHE 17 HD2 0.06 0.19 0.13 -0.04 7.28 7.63 1ha8A12 PHE 17 HE2 0.02 0.10 0.01 -0.04 7.38 7.47 1ha8A12 PHE 17 HZ 0.02 0.08 -0.07 -0.04 7.32 7.31 1ha8A12 ASN 18 H 0.06 0.20 0.03 -0.55 8.53 8.27 1ha8A12 ASN 18 HA -0.05 0.09 0.25 -0.75 4.76 4.30 1ha8A12 ASN 18 HB2 -0.03 -0.05 -0.21 -0.04 2.88 2.55 1ha8A12 ASN 18 HB3 -0.13 0.01 -0.54 -0.04 2.79 2.09 1ha8A12 ASN 18 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 1ha8A12 ASN 18 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1ha8A12 ASN 19 H -0.13 0.04 -0.22 -0.55 8.53 7.67 1ha8A12 ASN 19 HA -0.42 -0.01 0.15 -0.75 4.76 3.72 1ha8A12 ASN 19 HB2 0.01 -0.03 0.04 -0.04 2.88 2.85 1ha8A12 ASN 19 HB3 -0.07 0.07 0.07 -0.04 2.79 2.83 1ha8A12 ASN 19 HD21 -0.00 0.02 0.08 -0.04 7.03 7.09 1ha8A12 ASN 19 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 1ha8A12 GLY 20 H -1.75 0.38 -0.32 -0.55 8.43 6.18 1ha8A12 GLY 20 HA2 -0.25 0.13 0.55 -0.51 4.01 3.92 1ha8A12 GLY 20 HA3 -0.56 -0.07 0.29 -0.51 4.01 3.16 1ha8A12 THR 21 H -0.34 0.49 -0.29 -0.55 8.28 7.60 1ha8A12 THR 21 HA -0.10 0.06 0.73 -0.75 4.39 4.33 1ha8A12 THR 21 HB -0.07 -0.06 0.17 -0.04 4.32 4.32 1ha8A12 THR 21 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 1ha8A12 GLY 22 H -0.13 0.13 -0.09 -0.55 8.43 7.79 1ha8A12 GLY 22 HA2 -0.06 0.00 -0.22 -0.51 4.01 3.22 1ha8A12 GLY 22 HA3 -0.04 0.17 0.52 -0.51 4.01 4.15 1ha8A12 PRO 23 HA -0.01 0.06 0.08 -0.51 4.44 4.05 1ha8A12 PRO 23 HB2 0.03 0.01 -0.40 -0.04 2.28 1.87 1ha8A12 PRO 23 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 1ha8A12 PRO 23 HG2 0.09 0.02 0.13 -0.04 2.03 2.23 1ha8A12 PRO 23 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 1ha8A12 PRO 23 HD2 0.05 0.12 0.01 -0.04 3.68 3.82 1ha8A12 PRO 23 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 1ha8A12 CYS 24 H -0.01 0.70 -0.18 -0.55 8.50 8.46 1ha8A12 CYS 24 HA -0.22 0.03 0.65 -0.75 4.58 4.29 1ha8A12 CYS 24 HB2 -0.56 0.03 0.02 -0.04 2.97 2.41 1ha8A12 CYS 24 HB3 -1.92 0.01 0.06 -0.04 2.97 1.09 1ha8A12 ALA 25 H -0.03 0.27 -0.28 -0.55 8.40 7.81 1ha8A12 ALA 25 HA 0.35 0.17 0.82 -0.75 4.34 4.92 1ha8A12 ALA 25 HB3 -0.11 0.07 -0.07 -0.04 1.41 1.27 1ha8A12 ASN 26 H 0.01 0.19 0.09 -0.55 8.53 8.27 1ha8A12 ASN 26 HA 0.06 0.12 0.30 -0.75 4.76 4.49 1ha8A12 ASN 26 HB2 0.02 0.08 0.09 -0.04 2.88 3.03 1ha8A12 ASN 26 HB3 0.01 0.06 0.13 -0.04 2.79 2.95 1ha8A12 ASN 26 HD21 -0.02 0.02 0.10 -0.04 7.03 7.09 1ha8A12 ASN 26 HD22 -0.03 0.02 0.05 -0.04 7.74 7.74 1ha8A12 CYS 27 H -0.02 0.00 -0.43 -0.55 8.50 7.51 1ha8A12 CYS 27 HA 0.08 0.08 0.30 -0.75 4.58 4.28 1ha8A12 CYS 27 HB2 -0.21 0.02 -0.07 -0.04 2.97 2.67 1ha8A12 CYS 27 HB3 0.02 0.03 0.10 -0.04 2.97 3.09 1ha8A12 LEU 28 H 0.14 0.46 -0.53 -0.55 8.37 7.89 1ha8A12 LEU 28 HA 0.04 0.13 0.75 -0.75 4.35 4.51 1ha8A12 LEU 28 HB2 0.16 0.09 0.10 -0.04 1.64 1.95 1ha8A12 LEU 28 HB3 -0.14 -0.00 -0.10 -0.04 1.64 1.35 1ha8A12 LEU 28 HG -0.75 -0.03 -0.03 -0.04 1.64 0.79 1ha8A12 LEU 28 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1ha8A12 LEU 28 HD23 0.19 0.02 -0.37 -0.04 0.89 0.70 1ha8A12 ALA 29 H 0.14 0.28 0.05 -0.55 8.40 8.32 1ha8A12 ALA 29 HA 0.03 0.06 0.07 -0.75 4.34 3.74 1ha8A12 ALA 29 HB3 0.12 0.01 0.08 -0.04 1.41 1.58 1ha8A12 GLY 30 H 0.08 0.20 -0.70 -0.55 8.43 7.46 1ha8A12 GLY 30 HA2 0.06 0.01 0.45 -0.51 4.01 4.03 1ha8A12 GLY 30 HA3 0.08 0.04 0.30 -0.51 4.01 3.91 1ha8A12 TYR 31 H 0.37 0.21 -0.03 -0.55 8.29 8.29 1ha8A12 TYR 31 HA -0.02 0.14 0.65 -0.75 4.56 4.58 1ha8A12 TYR 31 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.05 1ha8A12 TYR 31 HB3 0.01 -0.00 -0.53 -0.04 2.98 2.41 1ha8A12 TYR 31 HD2 -0.06 0.05 0.03 -0.04 7.15 7.13 1ha8A12 TYR 31 HE2 -0.47 -0.03 -0.00 -0.04 6.85 6.30 1ha8A12 PRO 32 HA -0.21 0.13 0.07 -0.51 4.44 3.93 1ha8A12 PRO 32 HB2 -0.05 0.07 0.01 -0.04 2.28 2.26 1ha8A12 PRO 32 HB3 -0.02 0.06 0.06 -0.04 2.02 2.07 1ha8A12 PRO 32 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1ha8A12 PRO 32 HG3 0.01 0.09 0.01 -0.04 2.03 2.09 1ha8A12 PRO 32 HD2 0.03 0.22 -0.15 -0.04 3.68 3.74 1ha8A12 PRO 32 HD3 0.07 0.07 -0.15 -0.04 3.65 3.59 1ha8A12 ALA 33 H -0.06 0.17 -0.15 -0.55 8.40 7.82 1ha8A12 ALA 33 HA -0.08 0.17 0.55 -0.75 4.34 4.23 1ha8A12 ALA 33 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1ha8A12 GLY 34 H -0.15 0.42 -0.54 -0.55 8.43 7.61 1ha8A12 GLY 34 HA2 -0.01 0.17 0.28 -0.51 4.01 3.94 1ha8A12 GLY 34 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1ha8A12 CYS 35 H -0.17 0.23 -0.31 -0.55 8.50 7.70 1ha8A12 CYS 35 HA -0.04 0.05 0.29 -0.75 4.58 4.13 1ha8A12 CYS 35 HB2 -0.09 0.05 -0.20 -0.04 2.97 2.69 1ha8A12 CYS 35 HB3 -0.07 0.11 -0.11 -0.04 2.97 2.86 1ha8A12 SER 36 H -0.06 0.34 -0.71 -0.55 8.46 7.49 1ha8A12 SER 36 HA -0.03 0.13 0.65 -0.75 4.49 4.48 1ha8A12 SER 36 HB2 -0.04 0.09 0.07 -0.04 3.95 4.02 1ha8A12 SER 36 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 1ha8A12 ASN 37 H -0.03 0.48 -0.38 -0.55 8.53 8.05 1ha8A12 ASN 37 HA -0.02 0.15 0.86 -0.75 4.76 5.00 1ha8A12 ASN 37 HB2 -0.02 0.07 0.15 -0.04 2.88 3.04 1ha8A12 ASN 37 HB3 -0.02 -0.17 0.20 -0.04 2.79 2.75 1ha8A12 ASN 37 HD21 -0.03 -0.11 0.01 -0.04 7.03 6.86 1ha8A12 ASN 37 HD22 -0.02 0.06 0.03 -0.04 7.74 7.77 1ha8A12 SER 38 H -0.02 0.34 -0.11 -0.55 8.46 8.12 1ha8A12 SER 38 HA -0.02 0.10 0.38 -0.75 4.49 4.18 1ha8A12 SER 38 HB2 -0.02 0.00 0.11 -0.04 3.95 4.01 1ha8A12 SER 38 HB3 -0.02 0.03 0.05 -0.04 3.93 3.96 1ha8A12 ASP 39 H -0.03 0.11 -0.31 -0.55 8.40 7.63 1ha8A12 ASP 39 HA -0.04 0.09 0.33 -0.75 4.63 4.26 1ha8A12 ASP 39 HB2 -0.02 0.05 0.10 -0.04 2.71 2.79 1ha8A12 ASP 39 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 1ha8A12 CYS 40 H -0.04 0.52 -0.40 -0.55 8.50 8.03 1ha8A12 CYS 40 HA -0.11 0.06 0.70 -0.75 4.58 4.48 1ha8A12 CYS 40 HB2 -0.03 0.19 0.12 -0.04 2.97 3.21 1ha8A12 CYS 40 HB3 -0.03 -0.02 0.11 -0.04 2.97 2.98 1ha8A12 THR 41 H -0.04 0.31 -0.13 -0.55 8.28 7.87 1ha8A12 THR 41 HA 0.02 0.06 0.23 -0.75 4.39 3.94 1ha8A12 THR 41 HB -0.03 0.03 0.19 -0.04 4.32 4.48 1ha8A12 THR 41 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1ha8A12 ALA 42 H -0.11 0.22 -0.06 -0.55 8.40 7.90 1ha8A12 ALA 42 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1ha8A12 ALA 42 HB3 -0.17 0.03 0.04 -0.04 1.41 1.26 1ha8A12 PHE 43 H -0.30 0.04 -0.34 -0.55 8.34 7.19 1ha8A12 PHE 43 HA 0.06 0.20 0.39 -0.75 4.62 4.52 1ha8A12 PHE 43 HB2 -0.45 -0.01 -0.01 -0.04 3.15 2.64 1ha8A12 PHE 43 HB3 -0.12 0.10 0.05 -0.04 3.06 3.06 1ha8A12 PHE 43 HD2 0.25 0.01 -0.29 -0.04 7.28 7.21 1ha8A12 PHE 43 HE2 0.12 -0.01 -0.19 -0.04 7.38 7.27 1ha8A12 PHE 43 HZ 0.11 0.02 -0.08 -0.04 7.32 7.32 1ha8A12 LEU 44 H 0.30 0.69 -0.07 -0.55 8.37 8.74 1ha8A12 LEU 44 HA 0.38 0.02 0.45 -0.75 4.35 4.44 1ha8A12 LEU 44 HB2 0.18 0.09 0.03 -0.04 1.64 1.90 1ha8A12 LEU 44 HB3 0.37 -0.15 0.05 -0.04 1.64 1.87 1ha8A12 LEU 44 HG 0.35 0.13 0.05 -0.04 1.64 2.12 1ha8A12 LEU 44 HD13 0.18 0.02 -0.11 -0.04 0.93 0.98 1ha8A12 LEU 44 HD23 0.64 -0.02 -0.08 -0.04 0.89 1.38 1ha8A12 SER 45 H 0.09 0.68 -0.15 -0.55 8.46 8.54 1ha8A12 SER 45 HA 0.07 -0.03 0.03 -0.75 4.49 3.81 1ha8A12 SER 45 HB2 0.04 0.10 0.12 -0.04 3.95 4.16 1ha8A12 SER 45 HB3 0.04 0.06 0.10 -0.04 3.93 4.10 1ha8A12 GLN 46 H 0.06 0.51 -0.27 -0.55 8.47 8.23 1ha8A12 GLN 46 HA 0.02 0.07 0.43 -0.75 4.36 4.12 1ha8A12 GLN 46 HB2 0.07 0.18 0.21 -0.04 2.15 2.56 1ha8A12 GLN 46 HB3 0.00 -0.09 0.01 -0.04 2.02 1.90 1ha8A12 GLN 46 HG2 0.06 -0.05 -0.02 -0.04 2.40 2.35 1ha8A12 GLN 46 HG3 0.09 -0.02 -0.01 -0.04 2.39 2.41 1ha8A12 GLN 46 HE21 0.05 -0.05 0.02 -0.04 6.97 6.96 1ha8A12 GLN 46 HE22 0.13 0.02 0.01 -0.04 7.69 7.80 1ha8A12 CYS 47 H -0.10 0.71 0.14 -0.55 8.50 8.71 1ha8A12 CYS 47 HA -0.22 -0.01 0.24 -0.75 4.58 3.83 1ha8A12 CYS 47 HB2 -0.50 0.12 0.13 -0.04 2.97 2.69 1ha8A12 CYS 47 HB3 -0.26 -0.04 0.02 -0.04 2.97 2.65 1ha8A12 TYR 48 H 0.17 0.47 -0.07 -0.55 8.29 8.32 1ha8A12 TYR 48 HA 0.02 0.12 0.70 -0.75 4.56 4.65 1ha8A12 TYR 48 HB2 0.20 -0.03 0.19 -0.04 3.06 3.37 1ha8A12 TYR 48 HB3 0.17 -0.06 0.02 -0.04 2.98 3.06 1ha8A12 TYR 48 HD2 0.13 -0.00 0.04 -0.04 7.15 7.28 1ha8A12 TYR 48 HE2 -0.23 0.01 0.01 -0.04 6.85 6.61 1ha8A12 GLY 49 H 0.18 0.37 0.13 -0.55 8.43 8.56 1ha8A12 GLY 49 HA2 0.08 0.05 0.35 -0.51 4.01 3.99 1ha8A12 GLY 49 HA3 0.06 0.18 0.43 -0.51 4.01 4.18 1ha8A12 GLY 50 H 0.15 0.02 0.02 -0.55 8.43 8.07 1ha8A12 GLY 50 HA2 0.04 0.18 0.57 -0.51 4.01 4.29 1ha8A12 GLY 50 HA3 0.07 -0.04 0.04 -0.51 4.01 3.57 1ha8A12 CYS 51 H -0.02 0.02 -0.05 -0.55 8.50 7.89 1ha8A12 CYS 51 HA -0.20 0.05 0.13 -0.75 4.58 3.81 1ha8A12 CYS 51 HB2 -0.06 0.30 0.40 -0.04 2.97 3.57 1ha8A12 CYS 51 HB3 -0.08 0.01 0.07 -0.04 2.97 2.93