============================================================================= 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 0.055 8.791 -2.767 -99.200 -91.000 HIS 16 0.900 6.587 -1.934 -3.397 -99.200 -91.000 TYR 24 0.840 -4.447 -0.921 -4.397 -99.200 -91.000 PHE 32 1.000 5.847 3.007 7.848 -99.200 -91.000 PHE 39 1.000 -3.214 2.462 12.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA6 LYS 45 HA 0.00 -0.01 0.10 -0.75 4.32 3.67 1apoA6 LYS 45 HB2 0.00 -0.02 0.10 -0.04 1.87 1.92 1apoA6 LYS 45 HB3 0.00 0.01 0.05 -0.04 1.79 1.82 1apoA6 LYS 45 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1apoA6 LYS 45 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.19 1apoA6 LYS 45 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1apoA6 LYS 45 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 1apoA6 LYS 45 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1apoA6 LYS 45 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1apoA6 ASP 46 H 0.00 0.33 0.07 -0.55 8.40 8.26 1apoA6 ASP 46 HA 0.00 0.12 0.57 -0.75 4.63 4.56 1apoA6 ASP 46 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 1apoA6 ASP 46 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 1apoA6 GLY 47 H 0.00 0.18 0.08 -0.55 8.43 8.15 1apoA6 GLY 47 HA2 0.01 -0.09 0.40 -0.51 4.01 3.82 1apoA6 GLY 47 HA3 0.01 0.15 0.41 -0.51 4.01 4.08 1apoA6 ASP 48 H 0.00 0.15 0.17 -0.55 8.40 8.18 1apoA6 ASP 48 HA -0.00 0.34 0.90 -0.75 4.63 5.12 1apoA6 ASP 48 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.74 1apoA6 ASP 48 HB3 -0.02 0.04 0.13 -0.04 2.70 2.80 1apoA6 GLN 49 H 0.02 0.09 0.01 -0.55 8.47 8.04 1apoA6 GLN 49 HA 0.04 0.07 0.27 -0.75 4.36 3.99 1apoA6 GLN 49 HB2 0.11 0.19 -0.37 -0.04 2.15 2.04 1apoA6 GLN 49 HB3 0.36 -0.02 0.15 -0.04 2.02 2.47 1apoA6 GLN 49 HG2 0.07 0.00 -0.23 -0.04 2.40 2.19 1apoA6 GLN 49 HG3 0.12 -0.08 -0.16 -0.04 2.39 2.23 1apoA6 GLN 49 HE21 0.22 -0.19 0.13 -0.04 6.97 7.09 1apoA6 GLN 49 HE22 0.13 0.12 0.06 -0.04 7.69 7.96 1apoA6 CYS 50 H -0.05 -0.14 -1.46 -0.55 8.50 6.30 1apoA6 CYS 50 HA -0.24 0.24 0.77 -0.75 4.58 4.59 1apoA6 CYS 50 HB2 -0.06 -0.03 -0.03 -0.04 2.97 2.80 1apoA6 CYS 50 HB3 -0.09 0.02 0.08 -0.04 2.97 2.94 1apoA6 GLU 51 H -0.05 -0.05 -0.15 -0.55 8.60 7.80 1apoA6 GLU 51 HA -0.05 0.21 0.36 -0.75 4.29 4.06 1apoA6 GLU 51 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 1apoA6 GLU 51 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1apoA6 GLU 51 HG2 -0.03 0.05 0.09 -0.04 2.34 2.41 1apoA6 GLU 51 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 1apoA6 GLY 52 H -0.07 0.02 -0.62 -0.55 8.43 7.21 1apoA6 GLY 52 HA2 -0.01 0.22 0.54 -0.51 4.01 4.24 1apoA6 GLY 52 HA3 -0.02 -0.01 0.16 -0.51 4.01 3.63 1apoA6 HIS 53 H -0.01 0.18 -0.73 -0.55 8.41 7.30 1apoA6 HIS 53 HA -0.09 0.04 0.25 -0.75 4.63 4.08 1apoA6 HIS 53 HB2 -0.05 -0.02 -0.07 -0.04 3.26 3.08 1apoA6 HIS 53 HB3 -0.05 0.12 -0.07 -0.04 3.20 3.16 1apoA6 HIS 53 HD2 -0.05 -0.02 -0.02 -0.04 6.97 6.83 1apoA6 HIS 53 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.58 1apoA6 PRO 54 HA -0.09 0.17 0.36 -0.51 4.44 4.37 1apoA6 PRO 54 HB2 -0.22 0.03 -0.14 -0.04 2.28 1.90 1apoA6 PRO 54 HB3 -0.29 -0.01 -0.06 -0.04 2.02 1.62 1apoA6 PRO 54 HG2 -0.60 0.03 0.01 -0.04 2.03 1.43 1apoA6 PRO 54 HG3 -0.77 0.13 0.01 -0.04 2.03 1.36 1apoA6 PRO 54 HD2 -0.12 0.14 0.12 -0.04 3.68 3.78 1apoA6 PRO 54 HD3 -0.15 -0.06 -0.23 -0.04 3.65 3.18 1apoA6 CYS 55 H -0.11 0.09 0.00 -0.55 8.50 7.93 1apoA6 CYS 55 HA -0.05 0.08 0.78 -0.75 4.58 4.64 1apoA6 CYS 55 HB2 -0.03 -0.06 -0.12 -0.04 2.97 2.72 1apoA6 CYS 55 HB3 -0.02 0.20 0.01 -0.04 2.97 3.12 1apoA6 LEU 56 H -0.08 0.46 0.22 -0.55 8.37 8.42 1apoA6 LEU 56 HA -0.21 0.16 0.71 -0.75 4.35 4.26 1apoA6 LEU 56 HB2 -0.08 -0.01 -0.16 -0.04 1.64 1.36 1apoA6 LEU 56 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.51 1apoA6 LEU 56 HG -0.14 0.04 -0.15 -0.04 1.64 1.34 1apoA6 LEU 56 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1apoA6 LEU 56 HD23 -0.19 0.02 -0.07 -0.04 0.89 0.61 1apoA6 ASN 57 H -0.09 0.11 0.12 -0.55 8.53 8.13 1apoA6 ASN 57 HA -0.13 -0.00 0.29 -0.75 4.76 4.16 1apoA6 ASN 57 HB2 -0.27 0.29 -0.29 -0.04 2.88 2.58 1apoA6 ASN 57 HB3 -0.73 0.00 0.16 -0.04 2.79 2.18 1apoA6 ASN 57 HD21 0.00 -0.02 -0.37 -0.04 7.03 6.60 1apoA6 ASN 57 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1apoA6 GLN 58 H -0.08 0.02 -0.18 -0.55 8.47 7.69 1apoA6 GLN 58 HA -0.05 0.00 0.25 -0.75 4.36 3.81 1apoA6 GLN 58 HB2 -0.10 -0.12 -0.17 -0.04 2.15 1.72 1apoA6 GLN 58 HB3 -0.19 0.16 0.10 -0.04 2.02 2.06 1apoA6 GLN 58 HG2 -0.08 0.08 0.19 -0.04 2.40 2.55 1apoA6 GLN 58 HG3 -0.04 -0.05 0.08 -0.04 2.39 2.34 1apoA6 GLN 58 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1apoA6 GLN 58 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 1apoA6 GLY 59 H -0.14 0.15 -0.79 -0.55 8.43 7.10 1apoA6 GLY 59 HA2 -0.13 0.04 0.53 -0.51 4.01 3.94 1apoA6 GLY 59 HA3 -0.06 0.01 0.29 -0.51 4.01 3.74 1apoA6 HIS 60 H 0.07 0.36 0.21 -0.55 8.41 8.50 1apoA6 HIS 60 HA -0.01 0.22 0.84 -0.75 4.63 4.93 1apoA6 HIS 60 HB2 -0.00 0.07 -0.10 -0.04 3.26 3.20 1apoA6 HIS 60 HB3 0.02 -0.05 0.09 -0.04 3.20 3.22 1apoA6 HIS 60 HD2 -0.01 0.16 0.12 -0.04 6.97 7.20 1apoA6 HIS 60 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1apoA6 CYS 61 H -0.26 0.24 0.19 -0.55 8.50 8.11 1apoA6 CYS 61 HA 0.10 0.29 0.74 -0.75 4.58 4.95 1apoA6 CYS 61 HB2 -0.02 -0.03 -0.08 -0.04 2.97 2.81 1apoA6 CYS 61 HB3 -0.05 0.06 -0.16 -0.04 2.97 2.78 1apoA6 LYS 62 H 0.09 0.47 0.28 -0.55 8.42 8.70 1apoA6 LYS 62 HA -0.05 0.18 1.05 -0.75 4.32 4.74 1apoA6 LYS 62 HB2 0.03 -0.00 0.12 -0.04 1.87 1.98 1apoA6 LYS 62 HB3 0.01 0.09 0.02 -0.04 1.79 1.87 1apoA6 LYS 62 HG2 0.03 -0.08 -0.23 -0.04 1.46 1.13 1apoA6 LYS 62 HG3 0.04 0.02 -0.04 -0.04 1.46 1.43 1apoA6 LYS 62 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1apoA6 LYS 62 HD3 -0.10 0.09 0.01 -0.04 1.68 1.64 1apoA6 LYS 62 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 1apoA6 LYS 62 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1apoA6 ASP 63 H -0.00 0.14 0.15 -0.55 8.40 8.13 1apoA6 ASP 63 HA 0.09 -0.00 0.26 -0.75 4.63 4.22 1apoA6 ASP 63 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 1apoA6 ASP 63 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1apoA6 GLY 64 H 0.04 -0.04 -0.08 -0.55 8.43 7.81 1apoA6 GLY 64 HA2 0.01 0.18 0.61 -0.51 4.01 4.31 1apoA6 GLY 64 HA3 0.01 0.20 0.20 -0.51 4.01 3.90 1apoA6 ILE 65 H 0.02 0.15 -0.08 -0.55 8.25 7.78 1apoA6 ILE 65 HA 0.01 0.01 0.10 -0.75 4.18 3.54 1apoA6 ILE 65 HB 0.00 0.17 -0.21 -0.04 1.89 1.81 1apoA6 ILE 65 HG12 0.01 0.04 -0.04 -0.04 1.49 1.46 1apoA6 ILE 65 HG13 0.01 -0.06 -0.08 -0.04 1.21 1.03 1apoA6 ILE 65 HG23 0.00 0.00 0.13 -0.04 0.93 1.03 1apoA6 ILE 65 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1apoA6 GLY 66 H 0.02 -0.19 -0.93 -0.55 8.43 6.78 1apoA6 GLY 66 HA2 0.00 -0.07 0.46 -0.51 4.01 3.90 1apoA6 GLY 66 HA3 -0.01 0.18 0.13 -0.51 4.01 3.80 1apoA6 ASP 67 H 0.01 0.02 0.02 -0.55 8.40 7.92 1apoA6 ASP 67 HA -0.07 -0.10 0.43 -0.75 4.63 4.13 1apoA6 ASP 67 HB2 -0.09 0.36 0.27 -0.04 2.71 3.21 1apoA6 ASP 67 HB3 -0.21 0.05 0.07 -0.04 2.70 2.56 1apoA6 TYR 68 H -0.07 0.02 0.09 -0.55 8.29 7.77 1apoA6 TYR 68 HA -0.01 0.15 0.40 -0.75 4.56 4.35 1apoA6 TYR 68 HB2 -0.01 -0.03 -0.02 -0.04 3.06 2.96 1apoA6 TYR 68 HB3 -0.01 -0.11 -0.05 -0.04 2.98 2.77 1apoA6 TYR 68 HD2 -0.00 -0.09 -0.14 -0.04 7.15 6.87 1apoA6 TYR 68 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 1apoA6 THR 69 H 0.19 0.24 0.23 -0.55 8.28 8.39 1apoA6 THR 69 HA -0.13 0.15 0.79 -0.75 4.39 4.45 1apoA6 THR 69 HB 0.02 0.02 -0.07 -0.04 4.32 4.24 1apoA6 THR 69 HG23 -0.06 0.04 -0.15 -0.04 1.22 1.01 1apoA6 CYS 70 H 0.07 0.15 0.12 -0.55 8.50 8.28 1apoA6 CYS 70 HA 0.18 0.20 0.53 -0.75 4.58 4.74 1apoA6 CYS 70 HB2 0.10 -0.04 0.21 -0.04 2.97 3.20 1apoA6 CYS 70 HB3 0.10 0.01 -0.12 -0.04 2.97 2.92 1apoA6 THR 71 H 0.13 0.43 0.05 -0.55 8.28 8.34 1apoA6 THR 71 HA 0.08 0.19 0.89 -0.75 4.39 4.79 1apoA6 THR 71 HB 0.18 -0.09 0.06 -0.04 4.32 4.43 1apoA6 THR 71 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 1apoA6 CYS 72 H 0.08 0.18 0.08 -0.55 8.50 8.29 1apoA6 CYS 72 HA 0.06 0.08 0.70 -0.75 4.58 4.67 1apoA6 CYS 72 HB2 0.13 0.08 0.03 -0.04 2.97 3.18 1apoA6 CYS 72 HB3 0.23 -0.01 -0.12 -0.04 2.97 3.03 1apoA6 ALA 73 H 0.08 0.17 0.11 -0.55 8.40 8.21 1apoA6 ALA 73 HA 0.08 0.05 0.33 -0.75 4.34 4.04 1apoA6 ALA 73 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 1apoA6 GLU 74 H 0.09 0.07 0.12 -0.55 8.60 8.34 1apoA6 GLU 74 HA 0.04 0.02 0.50 -0.75 4.29 4.10 1apoA6 GLU 74 HB2 0.03 -0.00 0.15 -0.04 2.09 2.23 1apoA6 GLU 74 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1apoA6 GLU 74 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.33 1apoA6 GLU 74 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1apoA6 GLY 75 H -0.03 0.11 0.18 -0.55 8.43 8.14 1apoA6 GLY 75 HA2 -0.21 -0.06 0.15 -0.51 4.01 3.38 1apoA6 GLY 75 HA3 -0.35 0.17 0.46 -0.51 4.01 3.78 1apoA6 PHE 76 H 0.05 0.38 -0.07 -0.55 8.34 8.16 1apoA6 PHE 76 HA 0.08 0.27 0.37 -0.75 4.62 4.58 1apoA6 PHE 76 HB2 0.04 -0.12 0.04 -0.04 3.15 3.06 1apoA6 PHE 76 HB3 0.05 0.10 0.18 -0.04 3.06 3.36 1apoA6 PHE 76 HD2 0.03 0.11 -0.18 -0.04 7.28 7.19 1apoA6 PHE 76 HE2 0.01 -0.10 -0.04 -0.04 7.38 7.21 1apoA6 PHE 76 HZ 0.01 -0.11 -0.01 -0.04 7.32 7.18 1apoA6 GLU 77 H 0.31 0.30 0.02 -0.55 8.60 8.68 1apoA6 GLU 77 HA 0.13 0.32 0.86 -0.75 4.29 4.85 1apoA6 GLU 77 HB2 0.05 -0.09 -0.10 -0.04 2.09 1.90 1apoA6 GLU 77 HB3 0.03 -0.10 0.15 -0.04 1.99 2.03 1apoA6 GLU 77 HG2 0.02 -0.13 -0.71 -0.04 2.34 1.47 1apoA6 GLU 77 HG3 -0.07 -0.01 -0.14 -0.04 2.34 2.08 1apoA6 GLY 78 H 0.13 0.18 0.12 -0.55 8.43 8.32 1apoA6 GLY 78 HA2 0.21 0.10 0.43 -0.51 4.01 4.23 1apoA6 GLY 78 HA3 0.29 0.05 0.88 -0.51 4.01 4.71 1apoA6 LYS 79 H 0.09 0.16 0.19 -0.55 8.42 8.30 1apoA6 LYS 79 HA 0.06 0.19 0.52 -0.75 4.32 4.34 1apoA6 LYS 79 HB2 0.05 0.00 0.16 -0.04 1.87 2.03 1apoA6 LYS 79 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 1apoA6 LYS 79 HG2 0.07 0.04 -0.08 -0.04 1.46 1.44 1apoA6 LYS 79 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 1apoA6 LYS 79 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 1apoA6 LYS 79 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1apoA6 LYS 79 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1apoA6 LYS 79 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1apoA6 ASN 80 H 0.04 -0.01 -0.03 -0.55 8.53 7.99 1apoA6 ASN 80 HA 0.03 0.24 0.57 -0.75 4.76 4.84 1apoA6 ASN 80 HB2 -0.02 -0.16 0.10 -0.04 2.88 2.77 1apoA6 ASN 80 HB3 -0.04 -0.05 0.02 -0.04 2.79 2.68 1apoA6 ASN 80 HD21 0.00 0.12 0.03 -0.04 7.03 7.14 1apoA6 ASN 80 HD22 0.03 -0.13 -0.23 -0.04 7.74 7.38 1apoA6 CYS 81 H 0.10 0.04 -0.79 -0.55 8.50 7.30 1apoA6 CYS 81 HA 0.19 0.03 0.19 -0.75 4.58 4.23 1apoA6 CYS 81 HB2 -0.03 0.35 0.43 -0.04 2.97 3.69 1apoA6 CYS 81 HB3 0.08 -0.06 0.16 -0.04 2.97 3.11 1apoA6 GLU 82 H 0.04 -0.16 -0.12 -0.55 8.60 7.82 1apoA6 GLU 82 HA -0.02 0.07 0.24 -0.75 4.29 3.82 1apoA6 GLU 82 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.01 1apoA6 GLU 82 HB3 -0.24 -0.10 0.10 -0.04 1.99 1.71 1apoA6 GLU 82 HG2 -0.36 -0.02 -0.24 -0.04 2.34 1.68 1apoA6 GLU 82 HG3 -0.13 0.04 0.05 -0.04 2.34 2.26 1apoA6 PHE 83 H 0.22 0.20 -0.25 -0.55 8.34 7.95 1apoA6 PHE 83 HA 0.05 0.11 0.41 -0.75 4.62 4.43 1apoA6 PHE 83 HB2 0.04 -0.09 -0.10 -0.04 3.15 2.96 1apoA6 PHE 83 HB3 0.00 -0.17 -0.05 -0.04 3.06 2.81 1apoA6 PHE 83 HD2 0.02 -0.04 -0.17 -0.04 7.28 7.05 1apoA6 PHE 83 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1apoA6 PHE 83 HZ 0.01 0.04 -0.02 -0.04 7.32 7.30 1apoA6 SER 84 H 0.20 0.03 0.10 -0.55 8.46 8.25 1apoA6 SER 84 HA -0.37 0.69 1.02 -0.75 4.49 5.09 1apoA6 SER 84 HB2 0.08 0.08 0.03 -0.04 3.95 4.10 1apoA6 SER 84 HB3 -0.02 -0.21 0.17 -0.04 3.93 3.82 1apoA6 THR 85 H 0.03 0.04 -0.35 -0.55 8.28 7.46 1apoA6 THR 85 HA -0.09 -0.02 0.15 -0.75 4.39 3.68 1apoA6 THR 85 HB -0.08 0.00 0.12 -0.04 4.32 4.32 1apoA6 THR 85 HG23 -0.10 -0.02 -0.30 -0.04 1.22 0.76 1apoA6 ARG 86 H 0.02 -0.27 -1.20 -0.55 8.46 6.46 1apoA6 ARG 86 HA -0.01 0.12 0.39 -0.75 4.34 4.08 1apoA6 ARG 86 HB2 -0.04 0.16 -0.31 -0.04 1.90 1.67 1apoA6 ARG 86 HB3 -0.04 0.09 -0.07 -0.04 1.80 1.74 1apoA6 ARG 86 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 1apoA6 ARG 86 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.65 1apoA6 ARG 86 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.17 1apoA6 ARG 86 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17