============================================================================= 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 1.939 8.535 -6.218 -99.200 -91.000 HIS 16 0.900 6.308 -1.859 -3.037 -99.200 -91.000 TYR 24 0.840 -4.339 -0.904 -4.376 -99.200 -91.000 PHE 32 1.000 5.630 3.511 7.207 -99.200 -91.000 PHE 39 1.000 -2.824 1.202 12.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA3 LYS 45 HA -0.01 -0.03 0.14 -0.75 4.32 3.67 1apoA3 LYS 45 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.86 1apoA3 LYS 45 HB3 -0.01 0.00 0.03 -0.04 1.79 1.78 1apoA3 LYS 45 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 1apoA3 LYS 45 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1apoA3 LYS 45 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 1apoA3 LYS 45 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1apoA3 LYS 45 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1apoA3 LYS 45 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1apoA3 ASP 46 H -0.01 0.26 -0.05 -0.55 8.40 8.05 1apoA3 ASP 46 HA -0.00 0.10 0.88 -0.75 4.63 4.85 1apoA3 ASP 46 HB2 -0.00 0.03 -0.30 -0.04 2.71 2.39 1apoA3 ASP 46 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1apoA3 GLY 47 H -0.00 0.13 0.04 -0.55 8.43 8.06 1apoA3 GLY 47 HA2 0.01 -0.01 0.39 -0.51 4.01 3.88 1apoA3 GLY 47 HA3 0.00 0.16 0.56 -0.51 4.01 4.22 1apoA3 ASP 48 H 0.00 0.17 -0.02 -0.55 8.40 8.01 1apoA3 ASP 48 HA -0.03 0.15 0.72 -0.75 4.63 4.71 1apoA3 ASP 48 HB2 -0.02 0.02 0.12 -0.04 2.71 2.78 1apoA3 ASP 48 HB3 -0.06 0.13 0.10 -0.04 2.70 2.83 1apoA3 GLN 49 H 0.01 0.27 -0.26 -0.55 8.47 7.95 1apoA3 GLN 49 HA 0.17 0.14 0.60 -0.75 4.36 4.51 1apoA3 GLN 49 HB2 0.10 -0.04 -0.10 -0.04 2.15 2.07 1apoA3 GLN 49 HB3 0.29 -0.09 -0.08 -0.04 2.02 2.10 1apoA3 GLN 49 HG2 0.06 0.13 -0.16 -0.04 2.40 2.38 1apoA3 GLN 49 HG3 0.07 0.12 -0.02 -0.04 2.39 2.51 1apoA3 GLN 49 HE21 0.01 0.17 0.07 -0.04 6.97 7.18 1apoA3 GLN 49 HE22 0.02 -0.11 -0.03 -0.04 7.69 7.53 1apoA3 CYS 50 H -0.05 0.00 -0.06 -0.55 8.50 7.85 1apoA3 CYS 50 HA -0.25 0.24 0.79 -0.75 4.58 4.61 1apoA3 CYS 50 HB2 -0.06 0.03 -0.05 -0.04 2.97 2.84 1apoA3 CYS 50 HB3 -0.07 -0.06 0.02 -0.04 2.97 2.82 1apoA3 GLU 51 H -0.10 -0.12 -0.15 -0.55 8.60 7.68 1apoA3 GLU 51 HA -0.15 0.05 0.49 -0.75 4.29 3.92 1apoA3 GLU 51 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 1apoA3 GLU 51 HB3 -0.09 0.02 0.02 -0.04 1.99 1.91 1apoA3 GLU 51 HG2 -0.10 0.02 -0.04 -0.04 2.34 2.18 1apoA3 GLU 51 HG3 -0.07 -0.02 0.07 -0.04 2.34 2.28 1apoA3 GLY 52 H -0.41 0.06 0.17 -0.55 8.43 7.71 1apoA3 GLY 52 HA2 -0.39 -0.02 0.26 -0.51 4.01 3.34 1apoA3 GLY 52 HA3 -0.22 0.16 0.40 -0.51 4.01 3.84 1apoA3 HIS 53 H -1.47 -0.06 0.05 -0.55 8.41 6.38 1apoA3 HIS 53 HA -0.10 0.05 0.27 -0.75 4.63 4.10 1apoA3 HIS 53 HB2 -0.06 0.03 0.04 -0.04 3.26 3.24 1apoA3 HIS 53 HB3 -0.06 0.06 0.03 -0.04 3.20 3.18 1apoA3 HIS 53 HD2 -0.05 0.08 0.11 -0.04 6.97 7.06 1apoA3 HIS 53 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.67 1apoA3 PRO 54 HA -0.11 0.16 0.40 -0.51 4.44 4.38 1apoA3 PRO 54 HB2 -0.40 -0.09 -0.09 -0.04 2.28 1.66 1apoA3 PRO 54 HB3 -0.23 0.02 -0.01 -0.04 2.02 1.76 1apoA3 PRO 54 HG2 -0.85 -0.03 0.00 -0.04 2.03 1.11 1apoA3 PRO 54 HG3 -0.43 0.19 -0.24 -0.04 2.03 1.51 1apoA3 PRO 54 HD2 -0.27 0.02 0.02 -0.04 3.68 3.41 1apoA3 PRO 54 HD3 -0.31 0.08 -0.85 -0.04 3.65 2.52 1apoA3 CYS 55 H -0.17 0.10 -0.04 -0.55 8.50 7.84 1apoA3 CYS 55 HA 0.00 -0.02 0.56 -0.75 4.58 4.37 1apoA3 CYS 55 HB2 -0.02 0.13 -0.40 -0.04 2.97 2.64 1apoA3 CYS 55 HB3 0.01 0.07 -0.16 -0.04 2.97 2.85 1apoA3 LEU 56 H -0.02 0.16 0.20 -0.55 8.37 8.16 1apoA3 LEU 56 HA -0.04 0.15 0.36 -0.75 4.35 4.06 1apoA3 LEU 56 HB2 -0.04 0.06 -0.11 -0.04 1.64 1.51 1apoA3 LEU 56 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.45 1apoA3 LEU 56 HG -0.02 0.10 -0.02 -0.04 1.64 1.66 1apoA3 LEU 56 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1apoA3 LEU 56 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1apoA3 ASN 57 H -0.08 0.13 0.10 -0.55 8.53 8.14 1apoA3 ASN 57 HA -0.16 0.01 0.21 -0.75 4.76 4.07 1apoA3 ASN 57 HB2 -0.86 0.01 0.18 -0.04 2.88 2.17 1apoA3 ASN 57 HB3 -0.10 -0.02 0.02 -0.04 2.79 2.66 1apoA3 ASN 57 HD21 -0.04 -0.19 -0.50 -0.04 7.03 6.26 1apoA3 ASN 57 HD22 -0.02 -0.09 -0.61 -0.04 7.74 6.98 1apoA3 GLN 58 H -0.12 0.06 -0.47 -0.55 8.47 7.39 1apoA3 GLN 58 HA -0.07 0.04 0.20 -0.75 4.36 3.77 1apoA3 GLN 58 HB2 -0.19 0.23 0.12 -0.04 2.15 2.27 1apoA3 GLN 58 HB3 -0.08 -0.06 0.19 -0.04 2.02 2.03 1apoA3 GLN 58 HG2 -0.08 -0.00 -0.01 -0.04 2.40 2.27 1apoA3 GLN 58 HG3 -0.10 -0.09 -0.27 -0.04 2.39 1.89 1apoA3 GLN 58 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 1apoA3 GLN 58 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 1apoA3 GLY 59 H -0.18 0.70 -0.65 -0.55 8.43 7.76 1apoA3 GLY 59 HA2 -0.13 -0.01 0.53 -0.51 4.01 3.88 1apoA3 GLY 59 HA3 -0.07 0.02 0.11 -0.51 4.01 3.57 1apoA3 HIS 60 H 0.06 0.46 0.21 -0.55 8.41 8.60 1apoA3 HIS 60 HA -0.02 0.16 0.13 -0.75 4.63 4.15 1apoA3 HIS 60 HB2 0.01 0.05 0.09 -0.04 3.26 3.37 1apoA3 HIS 60 HB3 0.03 -0.12 0.09 -0.04 3.20 3.16 1apoA3 HIS 60 HD2 -0.00 0.11 -0.07 -0.04 6.97 6.96 1apoA3 HIS 60 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1apoA3 CYS 61 H -0.07 0.17 0.10 -0.55 8.50 8.15 1apoA3 CYS 61 HA 0.11 0.29 0.98 -0.75 4.58 5.21 1apoA3 CYS 61 HB2 -0.26 0.04 0.02 -0.04 2.97 2.73 1apoA3 CYS 61 HB3 -0.18 -0.03 -0.09 -0.04 2.97 2.63 1apoA3 LYS 62 H 0.09 0.35 0.16 -0.55 8.42 8.46 1apoA3 LYS 62 HA -0.07 0.05 0.57 -0.75 4.32 4.12 1apoA3 LYS 62 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1apoA3 LYS 62 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 1apoA3 LYS 62 HG2 0.01 0.24 -0.13 -0.04 1.46 1.54 1apoA3 LYS 62 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.43 1apoA3 LYS 62 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1apoA3 LYS 62 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.59 1apoA3 LYS 62 HE2 0.01 0.06 0.00 -0.04 2.99 3.03 1apoA3 LYS 62 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1apoA3 ASP 63 H -0.01 0.10 0.19 -0.55 8.40 8.13 1apoA3 ASP 63 HA 0.08 0.08 0.16 -0.75 4.63 4.20 1apoA3 ASP 63 HB2 0.00 -0.01 0.01 -0.04 2.71 2.67 1apoA3 ASP 63 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 1apoA3 GLY 64 H 0.03 0.25 -0.10 -0.55 8.43 8.07 1apoA3 GLY 64 HA2 0.01 0.05 0.57 -0.51 4.01 4.13 1apoA3 GLY 64 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 1apoA3 ILE 65 H -0.02 0.13 0.11 -0.55 8.25 7.92 1apoA3 ILE 65 HA -0.01 0.06 0.52 -0.75 4.18 4.00 1apoA3 ILE 65 HB -0.05 0.27 0.17 -0.04 1.89 2.25 1apoA3 ILE 65 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.50 1apoA3 ILE 65 HG13 -0.02 -0.03 0.11 -0.04 1.21 1.23 1apoA3 ILE 65 HG23 -0.02 -0.04 0.13 -0.04 0.93 0.96 1apoA3 ILE 65 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 1apoA3 GLY 66 H -0.01 0.12 0.16 -0.55 8.43 8.15 1apoA3 GLY 66 HA2 0.01 0.08 0.39 -0.51 4.01 3.98 1apoA3 GLY 66 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 1apoA3 ASP 67 H -0.04 -0.07 -0.59 -0.55 8.40 7.16 1apoA3 ASP 67 HA -0.05 0.14 0.79 -0.75 4.63 4.76 1apoA3 ASP 67 HB2 -0.09 -0.07 0.02 -0.04 2.71 2.54 1apoA3 ASP 67 HB3 -0.15 0.01 0.01 -0.04 2.70 2.52 1apoA3 TYR 68 H -0.35 0.11 0.01 -0.55 8.29 7.51 1apoA3 TYR 68 HA -0.01 0.03 0.32 -0.75 4.56 4.14 1apoA3 TYR 68 HB2 -0.02 0.09 -0.08 -0.04 3.06 3.01 1apoA3 TYR 68 HB3 -0.02 -0.13 -0.22 -0.04 2.98 2.57 1apoA3 TYR 68 HD2 -0.01 -0.06 -0.12 -0.04 7.15 6.91 1apoA3 TYR 68 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 1apoA3 THR 69 H 0.20 0.55 0.18 -0.55 8.28 8.67 1apoA3 THR 69 HA -0.13 0.12 0.53 -0.75 4.39 4.15 1apoA3 THR 69 HB 0.02 0.00 -0.09 -0.04 4.32 4.22 1apoA3 THR 69 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1apoA3 CYS 70 H 0.07 0.13 0.09 -0.55 8.50 8.24 1apoA3 CYS 70 HA 0.19 0.32 0.68 -0.75 4.58 5.02 1apoA3 CYS 70 HB2 0.11 -0.01 0.27 -0.04 2.97 3.30 1apoA3 CYS 70 HB3 0.11 0.01 -0.04 -0.04 2.97 3.01 1apoA3 THR 71 H 0.15 0.38 0.19 -0.55 8.28 8.46 1apoA3 THR 71 HA 0.08 0.16 1.00 -0.75 4.39 4.87 1apoA3 THR 71 HB 0.18 -0.07 0.12 -0.04 4.32 4.51 1apoA3 THR 71 HG23 0.06 0.00 -0.13 -0.04 1.22 1.11 1apoA3 CYS 72 H 0.08 0.16 0.08 -0.55 8.50 8.28 1apoA3 CYS 72 HA 0.07 0.08 0.77 -0.75 4.58 4.74 1apoA3 CYS 72 HB2 0.14 0.08 -0.03 -0.04 2.97 3.11 1apoA3 CYS 72 HB3 0.24 0.03 -0.18 -0.04 2.97 3.02 1apoA3 ALA 73 H 0.13 0.15 0.12 -0.55 8.40 8.25 1apoA3 ALA 73 HA 0.06 0.07 0.55 -0.75 4.34 4.26 1apoA3 ALA 73 HB3 0.18 0.02 0.08 -0.04 1.41 1.65 1apoA3 GLU 74 H 0.05 0.07 0.16 -0.55 8.60 8.33 1apoA3 GLU 74 HA 0.02 0.06 0.54 -0.75 4.29 4.15 1apoA3 GLU 74 HB2 0.01 -0.00 0.16 -0.04 2.09 2.22 1apoA3 GLU 74 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 1apoA3 GLU 74 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 1apoA3 GLU 74 HG3 -0.04 0.03 -0.10 -0.04 2.34 2.19 1apoA3 GLY 75 H -0.06 0.10 0.11 -0.55 8.43 8.03 1apoA3 GLY 75 HA2 -0.24 -0.03 0.21 -0.51 4.01 3.45 1apoA3 GLY 75 HA3 -0.40 0.22 0.80 -0.51 4.01 4.12 1apoA3 PHE 76 H 0.00 0.60 -0.22 -0.55 8.34 8.17 1apoA3 PHE 76 HA 0.09 0.37 0.80 -0.75 4.62 5.12 1apoA3 PHE 76 HB2 0.03 -0.14 0.05 -0.04 3.15 3.05 1apoA3 PHE 76 HB3 0.05 0.08 0.16 -0.04 3.06 3.30 1apoA3 PHE 76 HD2 0.02 0.13 -0.04 -0.04 7.28 7.36 1apoA3 PHE 76 HE2 0.01 -0.07 -0.03 -0.04 7.38 7.24 1apoA3 PHE 76 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.19 1apoA3 GLU 77 H 0.31 0.45 0.14 -0.55 8.60 8.96 1apoA3 GLU 77 HA 0.17 0.26 0.77 -0.75 4.29 4.73 1apoA3 GLU 77 HB2 0.22 -0.05 -0.20 -0.04 2.09 2.01 1apoA3 GLU 77 HB3 0.09 0.06 0.07 -0.04 1.99 2.17 1apoA3 GLU 77 HG2 0.05 0.15 -0.66 -0.04 2.34 1.83 1apoA3 GLU 77 HG3 0.15 -0.14 -0.38 -0.04 2.34 1.93 1apoA3 GLY 78 H 0.17 0.22 0.16 -0.55 8.43 8.43 1apoA3 GLY 78 HA2 0.24 0.09 0.41 -0.51 4.01 4.24 1apoA3 GLY 78 HA3 0.19 0.13 1.11 -0.51 4.01 4.93 1apoA3 LYS 79 H 0.06 0.14 0.17 -0.55 8.42 8.24 1apoA3 LYS 79 HA 0.06 0.23 0.68 -0.75 4.32 4.54 1apoA3 LYS 79 HB2 0.04 0.01 0.18 -0.04 1.87 2.06 1apoA3 LYS 79 HB3 0.03 -0.11 0.20 -0.04 1.79 1.87 1apoA3 LYS 79 HG2 0.03 0.03 0.07 -0.04 1.46 1.55 1apoA3 LYS 79 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1apoA3 LYS 79 HD2 0.05 0.00 -0.09 -0.04 1.69 1.61 1apoA3 LYS 79 HD3 0.07 0.02 -0.37 -0.04 1.68 1.36 1apoA3 LYS 79 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1apoA3 LYS 79 HE3 0.04 0.04 -0.08 -0.04 2.99 2.96 1apoA3 ASN 80 H 0.01 0.07 0.07 -0.55 8.53 8.14 1apoA3 ASN 80 HA 0.05 0.20 0.49 -0.75 4.76 4.75 1apoA3 ASN 80 HB2 -0.02 -0.11 0.03 -0.04 2.88 2.73 1apoA3 ASN 80 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.77 1apoA3 ASN 80 HD21 0.06 0.11 -0.05 -0.04 7.03 7.10 1apoA3 ASN 80 HD22 0.06 -0.10 -0.23 -0.04 7.74 7.43 1apoA3 CYS 81 H 0.06 -0.15 -1.09 -0.55 8.50 6.77 1apoA3 CYS 81 HA 0.16 -0.07 -0.13 -0.75 4.58 3.79 1apoA3 CYS 81 HB2 -0.00 0.32 0.27 -0.04 2.97 3.52 1apoA3 CYS 81 HB3 0.17 -0.06 0.05 -0.04 2.97 3.10 1apoA3 GLU 82 H -0.05 -0.21 -0.25 -0.55 8.60 7.55 1apoA3 GLU 82 HA -0.06 0.09 0.15 -0.75 4.29 3.72 1apoA3 GLU 82 HB2 -0.22 0.05 0.06 -0.04 2.09 1.94 1apoA3 GLU 82 HB3 -0.15 -0.07 0.07 -0.04 1.99 1.81 1apoA3 GLU 82 HG2 -0.48 -0.12 0.11 -0.04 2.34 1.80 1apoA3 GLU 82 HG3 -1.09 0.07 -0.26 -0.04 2.34 1.01 1apoA3 PHE 83 H -0.05 0.30 -0.42 -0.55 8.34 7.61 1apoA3 PHE 83 HA 0.05 0.10 0.78 -0.75 4.62 4.80 1apoA3 PHE 83 HB2 0.05 -0.03 0.03 -0.04 3.15 3.15 1apoA3 PHE 83 HB3 0.01 -0.18 0.04 -0.04 3.06 2.89 1apoA3 PHE 83 HD2 0.03 0.03 -0.19 -0.04 7.28 7.10 1apoA3 PHE 83 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1apoA3 PHE 83 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 1apoA3 SER 84 H 0.19 0.04 0.12 -0.55 8.46 8.27 1apoA3 SER 84 HA -0.16 0.59 1.08 -0.75 4.49 5.25 1apoA3 SER 84 HB2 0.03 -0.02 0.15 -0.04 3.95 4.07 1apoA3 SER 84 HB3 -0.16 0.04 0.23 -0.04 3.93 4.00 1apoA3 THR 85 H 0.11 0.00 -0.33 -0.55 8.28 7.51 1apoA3 THR 85 HA -0.05 -0.06 0.18 -0.75 4.39 3.72 1apoA3 THR 85 HB -0.07 -0.03 0.14 -0.04 4.32 4.32 1apoA3 THR 85 HG23 -0.07 -0.02 -0.27 -0.04 1.22 0.82 1apoA3 ARG 86 H 0.06 -0.09 -0.35 -0.55 8.46 7.53 1apoA3 ARG 86 HA 0.03 -0.00 0.11 -0.75 4.34 3.72 1apoA3 ARG 86 HB2 -0.02 0.23 -0.04 -0.04 1.90 2.03 1apoA3 ARG 86 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 1apoA3 ARG 86 HG2 0.03 -0.01 0.01 -0.04 1.67 1.65 1apoA3 ARG 86 HG3 -0.01 -0.07 -0.15 -0.04 1.67 1.40 1apoA3 ARG 86 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1apoA3 ARG 86 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13