============================================================================= 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. HIS 9 0.900 2.389 6.263 -2.840 -99.200 -91.000 HIS 16 0.900 6.827 -1.219 -3.877 -99.200 -91.000 TYR 24 0.840 -4.922 -1.728 -3.909 -99.200 -91.000 PHE 32 1.000 5.538 3.274 7.982 -99.200 -91.000 PHE 39 1.000 -3.219 1.373 12.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA9 LYS 45 HA 0.01 -0.01 0.11 -0.75 4.32 3.68 1apoA9 LYS 45 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.77 1apoA9 LYS 45 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 1apoA9 LYS 45 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1apoA9 LYS 45 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1apoA9 LYS 45 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1apoA9 LYS 45 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1apoA9 LYS 45 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1apoA9 LYS 45 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1apoA9 ASP 46 H 0.00 0.21 0.10 -0.55 8.40 8.17 1apoA9 ASP 46 HA 0.00 0.12 0.77 -0.75 4.63 4.77 1apoA9 ASP 46 HB2 0.00 0.00 0.03 -0.04 2.71 2.71 1apoA9 ASP 46 HB3 0.00 0.01 0.03 -0.04 2.70 2.69 1apoA9 GLY 47 H 0.00 0.16 0.01 -0.55 8.43 8.05 1apoA9 GLY 47 HA2 0.01 0.15 0.41 -0.51 4.01 4.06 1apoA9 GLY 47 HA3 0.02 -0.05 0.44 -0.51 4.01 3.91 1apoA9 ASP 48 H 0.03 0.17 0.18 -0.55 8.40 8.23 1apoA9 ASP 48 HA 0.00 0.06 0.60 -0.75 4.63 4.54 1apoA9 ASP 48 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 1apoA9 ASP 48 HB3 0.01 0.17 -0.22 -0.04 2.70 2.62 1apoA9 GLN 49 H 0.03 0.14 0.14 -0.55 8.47 8.23 1apoA9 GLN 49 HA 0.14 0.25 0.35 -0.75 4.36 4.35 1apoA9 GLN 49 HB2 0.13 -0.03 -0.08 -0.04 2.15 2.13 1apoA9 GLN 49 HB3 0.33 -0.02 -0.00 -0.04 2.02 2.29 1apoA9 GLN 49 HG2 0.09 0.29 -0.12 -0.04 2.40 2.61 1apoA9 GLN 49 HG3 0.08 -0.14 0.05 -0.04 2.39 2.34 1apoA9 GLN 49 HE21 0.04 0.13 -0.30 -0.04 6.97 6.80 1apoA9 GLN 49 HE22 0.03 0.10 -0.22 -0.04 7.69 7.56 1apoA9 CYS 50 H -0.03 -0.11 -0.13 -0.55 8.50 7.69 1apoA9 CYS 50 HA -0.17 0.16 0.54 -0.75 4.58 4.36 1apoA9 CYS 50 HB2 -0.04 0.05 -0.13 -0.04 2.97 2.82 1apoA9 CYS 50 HB3 -0.07 0.06 0.10 -0.04 2.97 3.01 1apoA9 GLU 51 H -0.04 -0.04 -0.05 -0.55 8.60 7.92 1apoA9 GLU 51 HA -0.04 0.18 0.31 -0.75 4.29 3.99 1apoA9 GLU 51 HB2 -0.02 -0.08 0.06 -0.04 2.09 2.01 1apoA9 GLU 51 HB3 -0.02 0.06 0.00 -0.04 1.99 1.98 1apoA9 GLU 51 HG2 -0.02 0.04 0.09 -0.04 2.34 2.41 1apoA9 GLU 51 HG3 -0.02 0.02 0.06 -0.04 2.34 2.35 1apoA9 GLY 52 H -0.05 -0.01 -0.49 -0.55 8.43 7.33 1apoA9 GLY 52 HA2 -0.02 0.29 0.82 -0.51 4.01 4.59 1apoA9 GLY 52 HA3 -0.02 0.01 0.19 -0.51 4.01 3.68 1apoA9 HIS 53 H -0.01 0.23 -0.54 -0.55 8.41 7.54 1apoA9 HIS 53 HA -0.10 0.01 0.23 -0.75 4.63 4.02 1apoA9 HIS 53 HB2 -0.05 -0.00 -0.09 -0.04 3.26 3.07 1apoA9 HIS 53 HB3 -0.05 0.10 -0.14 -0.04 3.20 3.06 1apoA9 HIS 53 HD2 -0.04 -0.05 -0.13 -0.04 6.97 6.71 1apoA9 HIS 53 HE1 -0.04 -0.06 -0.05 -0.04 7.75 7.56 1apoA9 PRO 54 HA -0.11 0.17 0.25 -0.51 4.44 4.23 1apoA9 PRO 54 HB2 -0.25 0.02 -0.08 -0.04 2.28 1.92 1apoA9 PRO 54 HB3 -0.20 0.01 -0.04 -0.04 2.02 1.75 1apoA9 PRO 54 HG2 -0.66 0.05 0.07 -0.04 2.03 1.44 1apoA9 PRO 54 HG3 -0.47 0.05 -0.09 -0.04 2.03 1.48 1apoA9 PRO 54 HD2 -0.13 0.13 0.13 -0.04 3.68 3.76 1apoA9 PRO 54 HD3 -0.13 -0.09 -0.17 -0.04 3.65 3.23 1apoA9 CYS 55 H -0.18 0.05 -0.03 -0.55 8.50 7.80 1apoA9 CYS 55 HA -0.10 -0.01 0.53 -0.75 4.58 4.25 1apoA9 CYS 55 HB2 -0.10 -0.12 0.09 -0.04 2.97 2.80 1apoA9 CYS 55 HB3 -0.05 0.27 0.18 -0.04 2.97 3.33 1apoA9 LEU 56 H -0.13 0.09 0.30 -0.55 8.37 8.08 1apoA9 LEU 56 HA -0.26 0.08 0.46 -0.75 4.35 3.88 1apoA9 LEU 56 HB2 -0.11 -0.05 -0.17 -0.04 1.64 1.28 1apoA9 LEU 56 HB3 -0.13 -0.06 0.08 -0.04 1.64 1.49 1apoA9 LEU 56 HG -0.11 0.10 0.04 -0.04 1.64 1.63 1apoA9 LEU 56 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.77 1apoA9 LEU 56 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 1apoA9 ASN 57 H -0.18 0.08 0.13 -0.55 8.53 8.01 1apoA9 ASN 57 HA -0.34 -0.04 0.23 -0.75 4.76 3.86 1apoA9 ASN 57 HB2 -0.56 0.28 -0.26 -0.04 2.88 2.30 1apoA9 ASN 57 HB3 -1.95 0.01 0.13 -0.04 2.79 0.94 1apoA9 ASN 57 HD21 0.05 -0.06 -0.01 -0.04 7.03 6.97 1apoA9 ASN 57 HD22 -0.17 -0.02 0.00 -0.04 7.74 7.51 1apoA9 GLN 58 H -0.14 -0.00 -0.20 -0.55 8.47 7.58 1apoA9 GLN 58 HA 0.11 -0.01 0.17 -0.75 4.36 3.88 1apoA9 GLN 58 HB2 -0.10 0.20 0.19 -0.04 2.15 2.40 1apoA9 GLN 58 HB3 0.01 -0.04 0.19 -0.04 2.02 2.13 1apoA9 GLN 58 HG2 -0.07 -0.09 -0.22 -0.04 2.40 1.98 1apoA9 GLN 58 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 1apoA9 GLN 58 HE21 0.03 0.01 0.03 -0.04 6.97 7.01 1apoA9 GLN 58 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.67 1apoA9 GLY 59 H -0.16 0.32 -0.70 -0.55 8.43 7.34 1apoA9 GLY 59 HA2 -0.02 0.05 -0.11 -0.51 4.01 3.41 1apoA9 GLY 59 HA3 -0.02 0.10 0.17 -0.51 4.01 3.75 1apoA9 HIS 60 H 0.10 0.28 -0.02 -0.55 8.41 8.23 1apoA9 HIS 60 HA 0.06 0.19 0.35 -0.75 4.63 4.47 1apoA9 HIS 60 HB2 0.04 0.10 -0.40 -0.04 3.26 2.95 1apoA9 HIS 60 HB3 0.04 -0.11 -0.03 -0.04 3.20 3.06 1apoA9 HIS 60 HD2 0.03 0.27 0.11 -0.04 6.97 7.34 1apoA9 HIS 60 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 1apoA9 CYS 61 H -0.15 0.27 0.12 -0.55 8.50 8.20 1apoA9 CYS 61 HA 0.11 0.23 0.73 -0.75 4.58 4.90 1apoA9 CYS 61 HB2 -0.02 0.10 -0.00 -0.04 2.97 3.01 1apoA9 CYS 61 HB3 -0.06 0.02 0.09 -0.04 2.97 2.98 1apoA9 LYS 62 H 0.11 0.36 0.26 -0.55 8.42 8.58 1apoA9 LYS 62 HA 0.03 0.18 0.79 -0.75 4.32 4.56 1apoA9 LYS 62 HB2 0.07 -0.07 0.11 -0.04 1.87 1.93 1apoA9 LYS 62 HB3 0.04 0.13 0.06 -0.04 1.79 1.98 1apoA9 LYS 62 HG2 0.06 -0.00 0.00 -0.04 1.46 1.48 1apoA9 LYS 62 HG3 0.07 0.04 0.03 -0.04 1.46 1.56 1apoA9 LYS 62 HD2 0.15 -0.07 -0.31 -0.04 1.69 1.42 1apoA9 LYS 62 HD3 0.10 0.02 -0.07 -0.04 1.68 1.70 1apoA9 LYS 62 HE2 0.12 -0.04 -0.10 -0.04 2.99 2.93 1apoA9 LYS 62 HE3 0.07 0.01 -0.06 -0.04 2.99 2.98 1apoA9 ASP 63 H 0.11 -0.13 0.01 -0.55 8.40 7.85 1apoA9 ASP 63 HA 0.12 -0.09 0.27 -0.75 4.63 4.18 1apoA9 ASP 63 HB2 0.02 -0.03 -0.44 -0.04 2.71 2.22 1apoA9 ASP 63 HB3 0.02 0.26 -0.02 -0.04 2.70 2.91 1apoA9 GLY 64 H 0.06 0.20 -0.17 -0.55 8.43 7.97 1apoA9 GLY 64 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1apoA9 GLY 64 HA3 0.02 -0.05 0.42 -0.51 4.01 3.88 1apoA9 ILE 65 H 0.00 0.13 0.11 -0.55 8.25 7.94 1apoA9 ILE 65 HA 0.01 0.14 0.47 -0.75 4.18 4.03 1apoA9 ILE 65 HB -0.02 0.11 0.15 -0.04 1.89 2.08 1apoA9 ILE 65 HG12 -0.00 -0.04 0.10 -0.04 1.49 1.51 1apoA9 ILE 65 HG13 -0.01 0.03 0.07 -0.04 1.21 1.25 1apoA9 ILE 65 HG23 -0.01 0.00 0.14 -0.04 0.93 1.02 1apoA9 ILE 65 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1apoA9 GLY 66 H 0.01 0.15 0.15 -0.55 8.43 8.19 1apoA9 GLY 66 HA2 0.03 0.06 0.45 -0.51 4.01 4.03 1apoA9 GLY 66 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 1apoA9 ASP 67 H -0.02 -0.07 -0.64 -0.55 8.40 7.12 1apoA9 ASP 67 HA -0.06 0.13 0.89 -0.75 4.63 4.83 1apoA9 ASP 67 HB2 -0.09 -0.06 0.06 -0.04 2.71 2.58 1apoA9 ASP 67 HB3 -0.21 0.10 0.00 -0.04 2.70 2.55 1apoA9 TYR 68 H -0.47 0.12 0.09 -0.55 8.29 7.49 1apoA9 TYR 68 HA 0.01 0.07 0.42 -0.75 4.56 4.31 1apoA9 TYR 68 HB2 0.01 -0.20 0.18 -0.04 3.06 3.00 1apoA9 TYR 68 HB3 0.00 -0.02 0.05 -0.04 2.98 2.97 1apoA9 TYR 68 HD2 0.01 -0.06 -0.17 -0.04 7.15 6.89 1apoA9 TYR 68 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 1apoA9 THR 69 H 0.18 -0.03 0.17 -0.55 8.28 8.04 1apoA9 THR 69 HA -0.08 0.26 0.75 -0.75 4.39 4.56 1apoA9 THR 69 HB 0.05 0.06 -0.07 -0.04 4.32 4.32 1apoA9 THR 69 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.09 1apoA9 CYS 70 H 0.11 0.18 0.10 -0.55 8.50 8.35 1apoA9 CYS 70 HA 0.20 0.18 0.79 -0.75 4.58 5.00 1apoA9 CYS 70 HB2 0.25 -0.08 0.15 -0.04 2.97 3.25 1apoA9 CYS 70 HB3 0.13 0.17 -0.04 -0.04 2.97 3.19 1apoA9 THR 71 H 0.12 0.45 0.21 -0.55 8.28 8.51 1apoA9 THR 71 HA 0.08 0.21 0.88 -0.75 4.39 4.81 1apoA9 THR 71 HB 0.11 -0.04 -0.01 -0.04 4.32 4.35 1apoA9 THR 71 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 1apoA9 CYS 72 H 0.08 0.02 0.13 -0.55 8.50 8.18 1apoA9 CYS 72 HA 0.04 0.33 0.98 -0.75 4.58 5.18 1apoA9 CYS 72 HB2 0.14 -0.03 0.01 -0.04 2.97 3.05 1apoA9 CYS 72 HB3 0.26 0.02 -0.41 -0.04 2.97 2.80 1apoA9 ALA 73 H 0.13 -0.09 0.11 -0.55 8.40 7.99 1apoA9 ALA 73 HA 0.10 -0.05 0.22 -0.75 4.34 3.85 1apoA9 ALA 73 HB3 0.15 0.12 0.15 -0.04 1.41 1.79 1apoA9 GLU 74 H 0.14 0.12 0.10 -0.55 8.60 8.42 1apoA9 GLU 74 HA 0.03 -0.04 0.48 -0.75 4.29 4.01 1apoA9 GLU 74 HB2 0.04 -0.02 0.16 -0.04 2.09 2.22 1apoA9 GLU 74 HB3 0.05 0.05 0.15 -0.04 1.99 2.20 1apoA9 GLU 74 HG2 -0.06 0.05 -0.21 -0.04 2.34 2.09 1apoA9 GLU 74 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 1apoA9 GLY 75 H -0.07 0.05 0.22 -0.55 8.43 8.09 1apoA9 GLY 75 HA2 -0.23 -0.07 0.14 -0.51 4.01 3.33 1apoA9 GLY 75 HA3 -0.48 0.13 0.42 -0.51 4.01 3.57 1apoA9 PHE 76 H 0.02 0.32 -0.04 -0.55 8.34 8.08 1apoA9 PHE 76 HA 0.09 0.15 0.39 -0.75 4.62 4.49 1apoA9 PHE 76 HB2 0.04 -0.13 -0.43 -0.04 3.15 2.58 1apoA9 PHE 76 HB3 0.05 0.16 0.00 -0.04 3.06 3.23 1apoA9 PHE 76 HD2 0.03 0.08 -0.29 -0.04 7.28 7.06 1apoA9 PHE 76 HE2 0.02 -0.13 -0.05 -0.04 7.38 7.17 1apoA9 PHE 76 HZ 0.01 -0.14 -0.02 -0.04 7.32 7.14 1apoA9 GLU 77 H 0.33 0.27 -0.05 -0.55 8.60 8.61 1apoA9 GLU 77 HA 0.14 0.25 0.66 -0.75 4.29 4.58 1apoA9 GLU 77 HB2 0.06 -0.06 -0.20 -0.04 2.09 1.85 1apoA9 GLU 77 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 1apoA9 GLU 77 HG2 0.04 0.31 -0.54 -0.04 2.34 2.10 1apoA9 GLU 77 HG3 0.04 -0.19 -0.53 -0.04 2.34 1.62 1apoA9 GLY 78 H 0.12 0.19 0.09 -0.55 8.43 8.29 1apoA9 GLY 78 HA2 0.21 0.08 0.35 -0.51 4.01 4.14 1apoA9 GLY 78 HA3 0.30 0.10 1.05 -0.51 4.01 4.95 1apoA9 LYS 79 H 0.11 0.14 0.16 -0.55 8.42 8.27 1apoA9 LYS 79 HA 0.08 0.16 0.56 -0.75 4.32 4.36 1apoA9 LYS 79 HB2 0.06 0.03 0.18 -0.04 1.87 2.10 1apoA9 LYS 79 HB3 0.04 -0.15 0.23 -0.04 1.79 1.87 1apoA9 LYS 79 HG2 0.07 0.06 -0.18 -0.04 1.46 1.38 1apoA9 LYS 79 HG3 0.07 0.03 0.05 -0.04 1.46 1.56 1apoA9 LYS 79 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 1apoA9 LYS 79 HD3 0.03 -0.01 0.02 -0.04 1.68 1.69 1apoA9 LYS 79 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 1apoA9 LYS 79 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1apoA9 ASN 80 H 0.03 0.05 0.05 -0.55 8.53 8.11 1apoA9 ASN 80 HA -0.00 0.22 0.44 -0.75 4.76 4.67 1apoA9 ASN 80 HB2 -0.03 -0.15 0.08 -0.04 2.88 2.74 1apoA9 ASN 80 HB3 -0.06 -0.05 -0.02 -0.04 2.79 2.62 1apoA9 ASN 80 HD21 -0.02 0.06 -0.01 -0.04 7.03 7.02 1apoA9 ASN 80 HD22 0.01 -0.11 -0.22 -0.04 7.74 7.39 1apoA9 CYS 81 H 0.07 -0.23 -0.74 -0.55 8.50 7.05 1apoA9 CYS 81 HA 0.15 -0.02 -0.13 -0.75 4.58 3.83 1apoA9 CYS 81 HB2 -0.05 0.26 0.47 -0.04 2.97 3.61 1apoA9 CYS 81 HB3 0.09 -0.05 0.09 -0.04 2.97 3.05 1apoA9 GLU 82 H 0.00 -0.21 0.01 -0.55 8.60 7.86 1apoA9 GLU 82 HA -0.05 0.10 0.17 -0.75 4.29 3.76 1apoA9 GLU 82 HB2 -0.11 -0.05 0.11 -0.04 2.09 2.00 1apoA9 GLU 82 HB3 -0.28 -0.07 0.10 -0.04 1.99 1.69 1apoA9 GLU 82 HG2 -0.20 -0.02 0.02 -0.04 2.34 2.09 1apoA9 GLU 82 HG3 -0.23 0.02 -0.05 -0.04 2.34 2.04 1apoA9 PHE 83 H 0.18 0.25 -0.34 -0.55 8.34 7.88 1apoA9 PHE 83 HA 0.06 0.09 0.40 -0.75 4.62 4.42 1apoA9 PHE 83 HB2 0.06 -0.02 -0.04 -0.04 3.15 3.11 1apoA9 PHE 83 HB3 0.02 -0.24 0.02 -0.04 3.06 2.82 1apoA9 PHE 83 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 1apoA9 PHE 83 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1apoA9 PHE 83 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1apoA9 SER 84 H 0.26 0.03 0.15 -0.55 8.46 8.36 1apoA9 SER 84 HA -0.22 0.80 1.07 -0.75 4.49 5.39 1apoA9 SER 84 HB2 -0.13 0.07 0.26 -0.04 3.95 4.11 1apoA9 SER 84 HB3 0.10 0.10 -0.03 -0.04 3.93 4.05 1apoA9 THR 85 H 0.08 0.04 -0.21 -0.55 8.28 7.64 1apoA9 THR 85 HA -0.07 -0.01 0.20 -0.75 4.39 3.76 1apoA9 THR 85 HB -0.07 0.01 0.13 -0.04 4.32 4.34 1apoA9 THR 85 HG23 -0.08 -0.02 -0.36 -0.04 1.22 0.72 1apoA9 ARG 86 H 0.01 -0.23 -1.33 -0.55 8.46 6.35 1apoA9 ARG 86 HA 0.01 0.04 0.10 -0.75 4.34 3.74 1apoA9 ARG 86 HB2 0.04 -0.10 -0.21 -0.04 1.90 1.58 1apoA9 ARG 86 HB3 -0.01 0.20 -0.11 -0.04 1.80 1.83 1apoA9 ARG 86 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1apoA9 ARG 86 HG3 0.00 0.04 0.04 -0.04 1.67 1.71 1apoA9 ARG 86 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1apoA9 ARG 86 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17