============================================================================= 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 1.027 8.199 -1.611 -99.200 -91.000 HIS 16 0.900 6.130 -1.515 -3.689 -99.200 -91.000 TYR 24 0.840 -4.251 -1.299 -4.593 -99.200 -91.000 PHE 32 1.000 5.464 3.595 7.955 -99.200 -91.000 PHE 39 1.000 -3.173 0.933 12.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA8 LYS 45 HA 0.00 -0.03 0.18 -0.75 4.32 3.72 1apoA8 LYS 45 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 1apoA8 LYS 45 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1apoA8 LYS 45 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1apoA8 LYS 45 HG3 0.00 -0.01 -0.33 -0.04 1.46 1.08 1apoA8 LYS 45 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1apoA8 LYS 45 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1apoA8 LYS 45 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1apoA8 LYS 45 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 1apoA8 ASP 46 H 0.01 0.26 0.14 -0.55 8.40 8.26 1apoA8 ASP 46 HA 0.00 0.21 0.90 -0.75 4.63 4.98 1apoA8 ASP 46 HB2 0.00 -0.16 0.09 -0.04 2.71 2.61 1apoA8 ASP 46 HB3 0.00 0.07 -0.12 -0.04 2.70 2.61 1apoA8 GLY 47 H 0.00 0.12 0.07 -0.55 8.43 8.08 1apoA8 GLY 47 HA2 0.02 0.04 0.42 -0.51 4.01 3.98 1apoA8 GLY 47 HA3 0.01 0.13 0.31 -0.51 4.01 3.94 1apoA8 ASP 48 H 0.01 0.04 0.15 -0.55 8.40 8.05 1apoA8 ASP 48 HA 0.00 0.35 0.97 -0.75 4.63 5.21 1apoA8 ASP 48 HB2 -0.02 0.11 0.05 -0.04 2.71 2.82 1apoA8 ASP 48 HB3 -0.01 0.07 0.00 -0.04 2.70 2.73 1apoA8 GLN 49 H 0.02 -0.02 0.04 -0.55 8.47 7.97 1apoA8 GLN 49 HA 0.05 0.00 0.30 -0.75 4.36 3.95 1apoA8 GLN 49 HB2 0.12 0.26 -0.40 -0.04 2.15 2.09 1apoA8 GLN 49 HB3 0.42 -0.07 0.12 -0.04 2.02 2.45 1apoA8 GLN 49 HG2 0.07 -0.10 -0.22 -0.04 2.40 2.11 1apoA8 GLN 49 HG3 0.11 0.10 -0.21 -0.04 2.39 2.36 1apoA8 GLN 49 HE21 0.05 -0.05 -0.05 -0.04 6.97 6.88 1apoA8 GLN 49 HE22 0.06 0.05 -0.02 -0.04 7.69 7.73 1apoA8 CYS 50 H -0.04 -0.29 -1.65 -0.55 8.50 5.97 1apoA8 CYS 50 HA -0.22 0.20 0.97 -0.75 4.58 4.78 1apoA8 CYS 50 HB2 -0.07 0.27 0.03 -0.04 2.97 3.16 1apoA8 CYS 50 HB3 -0.06 -0.17 0.10 -0.04 2.97 2.81 1apoA8 GLU 51 H -0.14 0.07 -0.54 -0.55 8.60 7.44 1apoA8 GLU 51 HA -0.04 0.01 0.37 -0.75 4.29 3.88 1apoA8 GLU 51 HB2 -0.07 0.02 -0.04 -0.04 2.09 1.96 1apoA8 GLU 51 HB3 -0.06 -0.06 -0.31 -0.04 1.99 1.52 1apoA8 GLU 51 HG2 -0.01 -0.09 0.05 -0.04 2.34 2.24 1apoA8 GLU 51 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1apoA8 GLY 52 H -0.02 0.07 0.10 -0.55 8.43 8.03 1apoA8 GLY 52 HA2 -0.02 0.13 0.40 -0.51 4.01 4.02 1apoA8 GLY 52 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.81 1apoA8 HIS 53 H 0.02 -0.16 -0.97 -0.55 8.41 6.76 1apoA8 HIS 53 HA -0.06 0.20 0.43 -0.75 4.63 4.45 1apoA8 HIS 53 HB2 -0.04 0.18 -0.40 -0.04 3.26 2.96 1apoA8 HIS 53 HB3 -0.04 -0.10 -0.07 -0.04 3.20 2.94 1apoA8 HIS 53 HD2 -0.04 0.12 0.02 -0.04 6.97 7.03 1apoA8 HIS 53 HE1 -0.04 -0.12 -0.01 -0.04 7.75 7.53 1apoA8 PRO 54 HA -0.10 0.12 0.70 -0.51 4.44 4.65 1apoA8 PRO 54 HB2 -0.31 0.02 -0.09 -0.04 2.28 1.86 1apoA8 PRO 54 HB3 -0.24 -0.05 0.02 -0.04 2.02 1.72 1apoA8 PRO 54 HG2 -0.45 0.06 0.01 -0.04 2.03 1.61 1apoA8 PRO 54 HG3 -0.39 -0.01 -0.01 -0.04 2.03 1.57 1apoA8 PRO 54 HD2 -0.08 0.20 -0.01 -0.04 3.68 3.74 1apoA8 PRO 54 HD3 -0.09 0.15 -0.29 -0.04 3.65 3.39 1apoA8 CYS 55 H -0.17 0.15 -0.03 -0.55 8.50 7.91 1apoA8 CYS 55 HA -0.07 0.02 0.53 -0.75 4.58 4.30 1apoA8 CYS 55 HB2 -0.07 0.02 -0.19 -0.04 2.97 2.70 1apoA8 CYS 55 HB3 -0.03 0.17 0.04 -0.04 2.97 3.10 1apoA8 LEU 56 H -0.09 0.21 0.22 -0.55 8.37 8.16 1apoA8 LEU 56 HA -0.30 0.17 0.59 -0.75 4.35 4.05 1apoA8 LEU 56 HB2 -0.06 0.02 -0.17 -0.04 1.64 1.39 1apoA8 LEU 56 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 1apoA8 LEU 56 HG -0.09 -0.01 -0.08 -0.04 1.64 1.41 1apoA8 LEU 56 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 1apoA8 LEU 56 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 1apoA8 ASN 57 H -0.05 0.10 0.11 -0.55 8.53 8.15 1apoA8 ASN 57 HA -0.12 -0.00 0.30 -0.75 4.76 4.19 1apoA8 ASN 57 HB2 -0.16 0.24 -0.18 -0.04 2.88 2.74 1apoA8 ASN 57 HB3 -0.78 -0.01 0.19 -0.04 2.79 2.15 1apoA8 ASN 57 HD21 0.16 -0.04 -0.02 -0.04 7.03 7.09 1apoA8 ASN 57 HD22 0.18 -0.03 0.02 -0.04 7.74 7.88 1apoA8 GLN 58 H 0.15 0.03 -0.21 -0.55 8.47 7.90 1apoA8 GLN 58 HA 0.17 0.03 0.25 -0.75 4.36 4.05 1apoA8 GLN 58 HB2 -0.18 0.16 -0.23 -0.04 2.15 1.85 1apoA8 GLN 58 HB3 -0.07 -0.01 0.19 -0.04 2.02 2.09 1apoA8 GLN 58 HG2 -0.03 -0.12 -0.13 -0.04 2.40 2.07 1apoA8 GLN 58 HG3 -0.06 -0.01 -0.06 -0.04 2.39 2.22 1apoA8 GLN 58 HE21 0.02 -0.08 0.02 -0.04 6.97 6.89 1apoA8 GLN 58 HE22 -0.23 0.01 0.01 -0.04 7.69 7.43 1apoA8 GLY 59 H -0.08 0.20 -0.86 -0.55 8.43 7.14 1apoA8 GLY 59 HA2 -0.07 0.03 0.36 -0.51 4.01 3.81 1apoA8 GLY 59 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 1apoA8 HIS 60 H 0.09 0.31 0.25 -0.55 8.41 8.51 1apoA8 HIS 60 HA 0.00 0.28 0.91 -0.75 4.63 5.06 1apoA8 HIS 60 HB2 0.01 0.05 0.01 -0.04 3.26 3.29 1apoA8 HIS 60 HB3 0.02 -0.08 0.13 -0.04 3.20 3.23 1apoA8 HIS 60 HD2 0.00 0.11 0.07 -0.04 6.97 7.10 1apoA8 HIS 60 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1apoA8 CYS 61 H -0.28 0.24 0.17 -0.55 8.50 8.09 1apoA8 CYS 61 HA 0.05 0.18 0.75 -0.75 4.58 4.80 1apoA8 CYS 61 HB2 -0.26 0.06 0.07 -0.04 2.97 2.80 1apoA8 CYS 61 HB3 -0.18 -0.04 -0.09 -0.04 2.97 2.61 1apoA8 LYS 62 H 0.08 0.38 0.19 -0.55 8.42 8.52 1apoA8 LYS 62 HA -0.12 0.25 0.93 -0.75 4.32 4.63 1apoA8 LYS 62 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 1apoA8 LYS 62 HB3 0.03 -0.01 0.26 -0.04 1.79 2.03 1apoA8 LYS 62 HG2 -0.00 -0.06 0.16 -0.04 1.46 1.52 1apoA8 LYS 62 HG3 -0.03 0.04 0.08 -0.04 1.46 1.51 1apoA8 LYS 62 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1apoA8 LYS 62 HD3 0.02 0.03 0.07 -0.04 1.68 1.76 1apoA8 LYS 62 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1apoA8 LYS 62 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 1apoA8 ASP 63 H 0.02 0.20 0.21 -0.55 8.40 8.28 1apoA8 ASP 63 HA 0.08 0.21 0.69 -0.75 4.63 4.86 1apoA8 ASP 63 HB2 0.01 0.06 -0.22 -0.04 2.71 2.52 1apoA8 ASP 63 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.59 1apoA8 GLY 64 H 0.04 0.22 -0.12 -0.55 8.43 8.02 1apoA8 GLY 64 HA2 0.01 -0.03 0.32 -0.51 4.01 3.79 1apoA8 GLY 64 HA3 -0.01 0.27 0.43 -0.51 4.01 4.20 1apoA8 ILE 65 H -0.00 0.12 0.12 -0.55 8.25 7.94 1apoA8 ILE 65 HA 0.00 0.05 0.60 -0.75 4.18 4.08 1apoA8 ILE 65 HB -0.01 0.02 0.06 -0.04 1.89 1.93 1apoA8 ILE 65 HG12 0.00 0.03 0.05 -0.04 1.49 1.53 1apoA8 ILE 65 HG13 -0.00 -0.03 0.13 -0.04 1.21 1.27 1apoA8 ILE 65 HG23 -0.00 0.01 -0.00 -0.04 0.93 0.90 1apoA8 ILE 65 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 1apoA8 GLY 66 H 0.00 0.12 0.15 -0.55 8.43 8.16 1apoA8 GLY 66 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.89 1apoA8 GLY 66 HA3 -0.02 0.15 0.61 -0.51 4.01 4.24 1apoA8 ASP 67 H -0.03 0.32 -1.36 -0.55 8.40 6.78 1apoA8 ASP 67 HA -0.07 -0.02 0.56 -0.75 4.63 4.34 1apoA8 ASP 67 HB2 -0.32 0.09 -0.12 -0.04 2.71 2.31 1apoA8 ASP 67 HB3 -0.13 0.07 -0.16 -0.04 2.70 2.44 1apoA8 TYR 68 H -0.42 0.07 0.04 -0.55 8.29 7.43 1apoA8 TYR 68 HA -0.01 0.03 0.07 -0.75 4.56 3.90 1apoA8 TYR 68 HB2 -0.03 -0.13 -0.15 -0.04 3.06 2.71 1apoA8 TYR 68 HB3 -0.02 0.06 -0.08 -0.04 2.98 2.91 1apoA8 TYR 68 HD2 -0.01 -0.08 -0.15 -0.04 7.15 6.87 1apoA8 TYR 68 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1apoA8 THR 69 H 0.18 0.06 -0.01 -0.55 8.28 7.97 1apoA8 THR 69 HA -0.12 0.19 0.78 -0.75 4.39 4.49 1apoA8 THR 69 HB 0.02 0.07 -0.07 -0.04 4.32 4.30 1apoA8 THR 69 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.97 1apoA8 CYS 70 H 0.06 0.13 0.13 -0.55 8.50 8.27 1apoA8 CYS 70 HA 0.18 0.28 0.54 -0.75 4.58 4.83 1apoA8 CYS 70 HB2 0.10 -0.03 0.15 -0.04 2.97 3.15 1apoA8 CYS 70 HB3 0.11 0.02 -0.06 -0.04 2.97 2.99 1apoA8 THR 71 H 0.14 0.41 0.15 -0.55 8.28 8.43 1apoA8 THR 71 HA 0.09 0.18 1.01 -0.75 4.39 4.92 1apoA8 THR 71 HB 0.20 -0.05 0.07 -0.04 4.32 4.50 1apoA8 THR 71 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1apoA8 CYS 72 H 0.09 0.14 0.08 -0.55 8.50 8.26 1apoA8 CYS 72 HA 0.07 0.10 0.72 -0.75 4.58 4.72 1apoA8 CYS 72 HB2 0.14 0.09 -0.00 -0.04 2.97 3.16 1apoA8 CYS 72 HB3 0.24 0.02 -0.20 -0.04 2.97 3.00 1apoA8 ALA 73 H 0.07 0.17 0.11 -0.55 8.40 8.21 1apoA8 ALA 73 HA 0.08 0.04 0.31 -0.75 4.34 4.01 1apoA8 ALA 73 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 1apoA8 GLU 74 H 0.10 0.06 0.14 -0.55 8.60 8.35 1apoA8 GLU 74 HA 0.05 0.04 0.48 -0.75 4.29 4.10 1apoA8 GLU 74 HB2 0.04 -0.00 0.15 -0.04 2.09 2.24 1apoA8 GLU 74 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 1apoA8 GLU 74 HG2 -0.02 0.04 -0.16 -0.04 2.34 2.16 1apoA8 GLU 74 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1apoA8 GLY 75 H -0.05 0.08 0.14 -0.55 8.43 8.05 1apoA8 GLY 75 HA2 -0.23 -0.04 0.15 -0.51 4.01 3.38 1apoA8 GLY 75 HA3 -0.37 0.15 0.58 -0.51 4.01 3.86 1apoA8 PHE 76 H 0.03 0.34 -0.14 -0.55 8.34 8.02 1apoA8 PHE 76 HA 0.09 0.21 0.33 -0.75 4.62 4.49 1apoA8 PHE 76 HB2 0.04 -0.09 -0.04 -0.04 3.15 3.02 1apoA8 PHE 76 HB3 0.06 0.10 0.12 -0.04 3.06 3.29 1apoA8 PHE 76 HD2 0.03 0.15 -0.19 -0.04 7.28 7.23 1apoA8 PHE 76 HE2 0.02 -0.09 -0.02 -0.04 7.38 7.24 1apoA8 PHE 76 HZ 0.02 -0.11 -0.00 -0.04 7.32 7.18 1apoA8 GLU 77 H 0.30 0.30 -0.00 -0.55 8.60 8.65 1apoA8 GLU 77 HA 0.13 0.29 0.84 -0.75 4.29 4.80 1apoA8 GLU 77 HB2 0.03 -0.06 -0.18 -0.04 2.09 1.84 1apoA8 GLU 77 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 1apoA8 GLU 77 HG2 0.01 0.22 -0.50 -0.04 2.34 2.03 1apoA8 GLU 77 HG3 0.05 -0.20 -0.45 -0.04 2.34 1.70 1apoA8 GLY 78 H 0.11 0.20 0.13 -0.55 8.43 8.32 1apoA8 GLY 78 HA2 0.20 0.10 0.40 -0.51 4.01 4.20 1apoA8 GLY 78 HA3 0.31 0.09 0.98 -0.51 4.01 4.87 1apoA8 LYS 79 H 0.10 0.17 0.16 -0.55 8.42 8.30 1apoA8 LYS 79 HA 0.06 0.20 0.51 -0.75 4.32 4.34 1apoA8 LYS 79 HB2 0.04 0.03 0.16 -0.04 1.87 2.06 1apoA8 LYS 79 HB3 0.05 -0.06 0.17 -0.04 1.79 1.90 1apoA8 LYS 79 HG2 0.06 0.03 -0.14 -0.04 1.46 1.36 1apoA8 LYS 79 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 1apoA8 LYS 79 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1apoA8 LYS 79 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 1apoA8 LYS 79 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1apoA8 LYS 79 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1apoA8 ASN 80 H 0.05 0.04 0.02 -0.55 8.53 8.09 1apoA8 ASN 80 HA 0.04 0.19 0.43 -0.75 4.76 4.67 1apoA8 ASN 80 HB2 -0.00 -0.08 0.03 -0.04 2.88 2.78 1apoA8 ASN 80 HB3 -0.03 -0.08 0.07 -0.04 2.79 2.71 1apoA8 ASN 80 HD21 0.03 0.11 -0.05 -0.04 7.03 7.08 1apoA8 ASN 80 HD22 0.05 -0.10 -0.27 -0.04 7.74 7.37 1apoA8 CYS 81 H 0.10 -0.04 -1.22 -0.55 8.50 6.79 1apoA8 CYS 81 HA 0.19 0.00 0.02 -0.75 4.58 4.03 1apoA8 CYS 81 HB2 0.01 0.42 0.34 -0.04 2.97 3.70 1apoA8 CYS 81 HB3 0.16 -0.05 0.09 -0.04 2.97 3.13 1apoA8 GLU 82 H 0.05 -0.17 -0.16 -0.55 8.60 7.77 1apoA8 GLU 82 HA -0.02 0.07 0.15 -0.75 4.29 3.74 1apoA8 GLU 82 HB2 -0.23 0.04 0.05 -0.04 2.09 1.91 1apoA8 GLU 82 HB3 -0.09 -0.05 0.06 -0.04 1.99 1.87 1apoA8 GLU 82 HG2 -0.04 -0.15 0.16 -0.04 2.34 2.27 1apoA8 GLU 82 HG3 -0.88 0.06 -0.15 -0.04 2.34 1.33 1apoA8 PHE 83 H 0.22 0.38 -0.30 -0.55 8.34 8.08 1apoA8 PHE 83 HA 0.04 0.12 0.42 -0.75 4.62 4.45 1apoA8 PHE 83 HB2 0.03 -0.08 -0.05 -0.04 3.15 3.01 1apoA8 PHE 83 HB3 -0.01 -0.19 0.01 -0.04 3.06 2.83 1apoA8 PHE 83 HD2 0.02 0.01 -0.20 -0.04 7.28 7.06 1apoA8 PHE 83 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.31 1apoA8 PHE 83 HZ 0.01 0.03 -0.03 -0.04 7.32 7.28 1apoA8 SER 84 H 0.17 0.06 0.15 -0.55 8.46 8.28 1apoA8 SER 84 HA -0.44 0.68 0.84 -0.75 4.49 4.82 1apoA8 SER 84 HB2 0.06 0.07 0.04 -0.04 3.95 4.07 1apoA8 SER 84 HB3 -0.03 -0.15 0.17 -0.04 3.93 3.88 1apoA8 THR 85 H 0.06 0.02 -0.26 -0.55 8.28 7.54 1apoA8 THR 85 HA -0.05 0.00 0.19 -0.75 4.39 3.78 1apoA8 THR 85 HB -0.07 -0.01 0.15 -0.04 4.32 4.34 1apoA8 THR 85 HG23 -0.10 -0.04 -0.33 -0.04 1.22 0.71 1apoA8 ARG 86 H 0.02 -0.31 -1.02 -0.55 8.46 6.60 1apoA8 ARG 86 HA -0.02 0.20 0.06 -0.75 4.34 3.82 1apoA8 ARG 86 HB2 0.01 0.03 0.04 -0.04 1.90 1.95 1apoA8 ARG 86 HB3 -0.00 0.09 0.02 -0.04 1.80 1.88 1apoA8 ARG 86 HG2 0.08 -0.21 0.02 -0.04 1.67 1.51 1apoA8 ARG 86 HG3 0.08 0.01 -0.03 -0.04 1.67 1.69 1apoA8 ARG 86 HD2 0.03 0.06 0.02 -0.04 3.22 3.29 1apoA8 ARG 86 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22