============================================================================= 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 2.718 6.686 -2.690 -99.200 -91.000 HIS 16 0.900 6.126 -0.840 -4.223 -99.200 -91.000 TYR 24 0.840 -5.008 -1.717 -4.207 -99.200 -91.000 PHE 32 1.000 5.807 3.175 8.160 -99.200 -91.000 PHE 39 1.000 -3.178 2.100 12.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA13 LYS 45 HA 0.00 -0.12 0.21 -0.75 4.32 3.66 1apoA13 LYS 45 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 1apoA13 LYS 45 HB3 0.00 -0.12 -0.15 -0.04 1.79 1.48 1apoA13 LYS 45 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1apoA13 LYS 45 HG3 0.00 0.04 0.02 -0.04 1.46 1.47 1apoA13 LYS 45 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1apoA13 LYS 45 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.55 1apoA13 LYS 45 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1apoA13 LYS 45 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1apoA13 ASP 46 H 0.01 0.05 0.10 -0.55 8.40 8.01 1apoA13 ASP 46 HA 0.01 0.30 0.82 -0.75 4.63 5.00 1apoA13 ASP 46 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1apoA13 ASP 46 HB3 0.01 0.01 0.01 -0.04 2.70 2.70 1apoA13 GLY 47 H 0.01 0.03 0.07 -0.55 8.43 7.99 1apoA13 GLY 47 HA2 0.02 0.10 0.37 -0.51 4.01 3.99 1apoA13 GLY 47 HA3 0.02 0.07 0.36 -0.51 4.01 3.95 1apoA13 ASP 48 H 0.01 0.29 0.04 -0.55 8.40 8.20 1apoA13 ASP 48 HA -0.00 0.09 0.55 -0.75 4.63 4.51 1apoA13 ASP 48 HB2 0.00 0.07 0.12 -0.04 2.71 2.87 1apoA13 ASP 48 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 1apoA13 GLN 49 H 0.03 0.24 -0.71 -0.55 8.47 7.48 1apoA13 GLN 49 HA 0.08 0.18 0.47 -0.75 4.36 4.33 1apoA13 GLN 49 HB2 0.14 -0.01 0.00 -0.04 2.15 2.24 1apoA13 GLN 49 HB3 0.35 -0.06 0.08 -0.04 2.02 2.35 1apoA13 GLN 49 HG2 0.09 0.06 0.00 -0.04 2.40 2.52 1apoA13 GLN 49 HG3 0.06 -0.05 -0.04 -0.04 2.39 2.32 1apoA13 GLN 49 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 1apoA13 GLN 49 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.66 1apoA13 CYS 50 H -0.02 0.06 -0.10 -0.55 8.50 7.90 1apoA13 CYS 50 HA -0.25 0.23 0.56 -0.75 4.58 4.37 1apoA13 CYS 50 HB2 -0.24 0.05 0.09 -0.04 2.97 2.83 1apoA13 CYS 50 HB3 -0.21 0.02 -0.38 -0.04 2.97 2.36 1apoA13 GLU 51 H -0.04 0.02 -0.02 -0.55 8.60 8.01 1apoA13 GLU 51 HA -0.04 0.16 0.43 -0.75 4.29 4.09 1apoA13 GLU 51 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1apoA13 GLU 51 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1apoA13 GLU 51 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.31 1apoA13 GLU 51 HG3 -0.02 0.03 0.12 -0.04 2.34 2.42 1apoA13 GLY 52 H -0.06 0.01 -0.53 -0.55 8.43 7.30 1apoA13 GLY 52 HA2 -0.02 0.17 0.33 -0.51 4.01 3.99 1apoA13 GLY 52 HA3 -0.03 0.01 0.18 -0.51 4.01 3.66 1apoA13 HIS 53 H -0.02 0.21 -0.98 -0.55 8.41 7.06 1apoA13 HIS 53 HA -0.12 0.01 0.23 -0.75 4.63 3.99 1apoA13 HIS 53 HB2 -0.07 -0.02 -0.08 -0.04 3.26 3.06 1apoA13 HIS 53 HB3 -0.07 0.14 -0.08 -0.04 3.20 3.16 1apoA13 HIS 53 HD2 -0.11 -0.07 -0.12 -0.04 6.97 6.63 1apoA13 HIS 53 HE1 -0.05 -0.06 -0.04 -0.04 7.75 7.56 1apoA13 PRO 54 HA -0.14 0.15 0.32 -0.51 4.44 4.26 1apoA13 PRO 54 HB2 -0.25 0.03 -0.13 -0.04 2.28 1.89 1apoA13 PRO 54 HB3 -0.24 0.01 -0.03 -0.04 2.02 1.72 1apoA13 PRO 54 HG2 -0.44 0.02 0.04 -0.04 2.03 1.61 1apoA13 PRO 54 HG3 -0.46 0.06 0.07 -0.04 2.03 1.65 1apoA13 PRO 54 HD2 -0.11 0.14 0.13 -0.04 3.68 3.80 1apoA13 PRO 54 HD3 -0.12 -0.04 -0.20 -0.04 3.65 3.25 1apoA13 CYS 55 H -0.13 0.04 -0.05 -0.55 8.50 7.80 1apoA13 CYS 55 HA -0.10 0.01 0.62 -0.75 4.58 4.36 1apoA13 CYS 55 HB2 -0.07 -0.16 0.02 -0.04 2.97 2.72 1apoA13 CYS 55 HB3 -0.04 0.33 0.15 -0.04 2.97 3.37 1apoA13 LEU 56 H -0.13 0.19 0.25 -0.55 8.37 8.14 1apoA13 LEU 56 HA -0.31 0.07 0.39 -0.75 4.35 3.75 1apoA13 LEU 56 HB2 -0.12 -0.06 -0.20 -0.04 1.64 1.22 1apoA13 LEU 56 HB3 -0.15 -0.06 0.07 -0.04 1.64 1.47 1apoA13 LEU 56 HG -0.14 0.10 0.00 -0.04 1.64 1.57 1apoA13 LEU 56 HD13 -0.09 -0.04 -0.01 -0.04 0.93 0.74 1apoA13 LEU 56 HD23 -0.16 0.01 -0.03 -0.04 0.89 0.67 1apoA13 ASN 57 H -0.21 0.06 0.11 -0.55 8.53 7.95 1apoA13 ASN 57 HA -0.38 -0.04 0.31 -0.75 4.76 3.90 1apoA13 ASN 57 HB2 -0.38 0.23 -0.39 -0.04 2.88 2.30 1apoA13 ASN 57 HB3 -1.82 0.01 0.11 -0.04 2.79 1.05 1apoA13 ASN 57 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 1apoA13 ASN 57 HD22 -0.14 -0.02 0.00 -0.04 7.74 7.54 1apoA13 GLN 58 H -0.14 -0.01 -0.05 -0.55 8.47 7.72 1apoA13 GLN 58 HA 0.03 -0.03 0.28 -0.75 4.36 3.88 1apoA13 GLN 58 HB2 -0.19 0.19 -0.27 -0.04 2.15 1.84 1apoA13 GLN 58 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 1apoA13 GLN 58 HG2 -0.15 -0.12 -0.18 -0.04 2.40 1.91 1apoA13 GLN 58 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.22 1apoA13 GLN 58 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1apoA13 GLN 58 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1apoA13 GLY 59 H -0.12 0.20 -0.85 -0.55 8.43 7.11 1apoA13 GLY 59 HA2 0.05 -0.04 -0.00 -0.51 4.01 3.50 1apoA13 GLY 59 HA3 0.01 0.15 0.18 -0.51 4.01 3.84 1apoA13 HIS 60 H 0.04 0.33 0.01 -0.55 8.41 8.24 1apoA13 HIS 60 HA 0.06 0.18 0.46 -0.75 4.63 4.57 1apoA13 HIS 60 HB2 0.04 0.07 -0.32 -0.04 3.26 3.01 1apoA13 HIS 60 HB3 0.04 -0.09 -0.06 -0.04 3.20 3.05 1apoA13 HIS 60 HD2 0.04 -0.03 -0.11 -0.04 6.97 6.83 1apoA13 HIS 60 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.74 1apoA13 CYS 61 H -1.32 0.25 0.21 -0.55 8.50 7.09 1apoA13 CYS 61 HA -0.00 0.37 1.01 -0.75 4.58 5.20 1apoA13 CYS 61 HB2 -0.05 -0.07 0.04 -0.04 2.97 2.85 1apoA13 CYS 61 HB3 -0.13 0.00 -0.09 -0.04 2.97 2.71 1apoA13 LYS 62 H 0.13 0.36 0.29 -0.55 8.42 8.64 1apoA13 LYS 62 HA 0.08 0.19 1.07 -0.75 4.32 4.91 1apoA13 LYS 62 HB2 0.13 0.02 -0.20 -0.04 1.87 1.78 1apoA13 LYS 62 HB3 0.08 -0.02 0.05 -0.04 1.79 1.86 1apoA13 LYS 62 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.40 1apoA13 LYS 62 HG3 0.06 0.18 -0.20 -0.04 1.46 1.47 1apoA13 LYS 62 HD2 0.08 -0.04 0.16 -0.04 1.69 1.85 1apoA13 LYS 62 HD3 0.10 0.00 0.01 -0.04 1.68 1.75 1apoA13 LYS 62 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1apoA13 LYS 62 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 1apoA13 ASP 63 H 0.06 0.15 0.13 -0.55 8.40 8.20 1apoA13 ASP 63 HA 0.12 -0.04 0.20 -0.75 4.63 4.15 1apoA13 ASP 63 HB2 0.05 -0.03 0.05 -0.04 2.71 2.74 1apoA13 ASP 63 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 1apoA13 GLY 64 H 0.05 0.08 0.01 -0.55 8.43 8.03 1apoA13 GLY 64 HA2 0.02 0.25 0.92 -0.51 4.01 4.69 1apoA13 GLY 64 HA3 0.01 0.20 0.18 -0.51 4.01 3.88 1apoA13 ILE 65 H 0.00 0.22 0.09 -0.55 8.25 8.02 1apoA13 ILE 65 HA 0.01 0.14 0.36 -0.75 4.18 3.93 1apoA13 ILE 65 HB 0.00 0.03 0.15 -0.04 1.89 2.03 1apoA13 ILE 65 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 1apoA13 ILE 65 HG13 0.01 -0.06 0.06 -0.04 1.21 1.17 1apoA13 ILE 65 HG23 0.00 0.01 0.14 -0.04 0.93 1.04 1apoA13 ILE 65 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1apoA13 GLY 66 H -0.00 0.05 -1.62 -0.55 8.43 6.32 1apoA13 GLY 66 HA2 -0.01 -0.02 0.51 -0.51 4.01 3.99 1apoA13 GLY 66 HA3 -0.02 0.10 0.29 -0.51 4.01 3.88 1apoA13 ASP 67 H -0.00 0.08 0.05 -0.55 8.40 7.98 1apoA13 ASP 67 HA -0.05 -0.09 0.44 -0.75 4.63 4.18 1apoA13 ASP 67 HB2 -0.09 -0.09 -0.31 -0.04 2.71 2.18 1apoA13 ASP 67 HB3 -0.16 0.25 0.14 -0.04 2.70 2.89 1apoA13 TYR 68 H -0.21 0.06 0.12 -0.55 8.29 7.70 1apoA13 TYR 68 HA 0.01 0.11 0.50 -0.75 4.56 4.42 1apoA13 TYR 68 HB2 -0.00 -0.03 0.00 -0.04 3.06 2.99 1apoA13 TYR 68 HB3 -0.00 -0.19 -0.12 -0.04 2.98 2.63 1apoA13 TYR 68 HD2 -0.01 -0.06 -0.18 -0.04 7.15 6.86 1apoA13 TYR 68 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.75 1apoA13 THR 69 H 0.17 0.27 0.28 -0.55 8.28 8.45 1apoA13 THR 69 HA -0.15 0.21 0.75 -0.75 4.39 4.45 1apoA13 THR 69 HB 0.03 0.02 -0.07 -0.04 4.32 4.25 1apoA13 THR 69 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 1apoA13 CYS 70 H 0.09 0.17 0.12 -0.55 8.50 8.32 1apoA13 CYS 70 HA 0.15 0.21 0.89 -0.75 4.58 5.07 1apoA13 CYS 70 HB2 0.19 -0.07 0.16 -0.04 2.97 3.21 1apoA13 CYS 70 HB3 0.10 0.18 -0.06 -0.04 2.97 3.15 1apoA13 THR 71 H 0.07 0.73 0.40 -0.55 8.28 8.92 1apoA13 THR 71 HA 0.08 0.19 0.97 -0.75 4.39 4.88 1apoA13 THR 71 HB 0.13 -0.03 0.06 -0.04 4.32 4.44 1apoA13 THR 71 HG23 0.10 -0.01 0.06 -0.04 1.22 1.33 1apoA13 CYS 72 H 0.11 -0.03 0.18 -0.55 8.50 8.21 1apoA13 CYS 72 HA 0.06 0.34 0.96 -0.75 4.58 5.19 1apoA13 CYS 72 HB2 0.15 -0.05 0.06 -0.04 2.97 3.09 1apoA13 CYS 72 HB3 0.27 -0.01 -0.44 -0.04 2.97 2.75 1apoA13 ALA 73 H 0.16 -0.08 0.16 -0.55 8.40 8.09 1apoA13 ALA 73 HA 0.16 -0.05 0.21 -0.75 4.34 3.90 1apoA13 ALA 73 HB3 0.22 0.16 0.19 -0.04 1.41 1.94 1apoA13 GLU 74 H 0.17 0.13 0.10 -0.55 8.60 8.46 1apoA13 GLU 74 HA 0.04 -0.04 0.50 -0.75 4.29 4.04 1apoA13 GLU 74 HB2 0.06 -0.02 0.14 -0.04 2.09 2.22 1apoA13 GLU 74 HB3 0.07 0.05 0.13 -0.04 1.99 2.20 1apoA13 GLU 74 HG2 -0.05 0.06 -0.29 -0.04 2.34 2.02 1apoA13 GLU 74 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 1apoA13 GLY 75 H -0.07 0.06 0.22 -0.55 8.43 8.09 1apoA13 GLY 75 HA2 -0.23 -0.08 0.17 -0.51 4.01 3.36 1apoA13 GLY 75 HA3 -0.46 0.16 0.57 -0.51 4.01 3.77 1apoA13 PHE 76 H -0.02 0.30 -0.05 -0.55 8.34 8.02 1apoA13 PHE 76 HA 0.09 0.08 0.23 -0.75 4.62 4.27 1apoA13 PHE 76 HB2 0.04 -0.11 -0.47 -0.04 3.15 2.57 1apoA13 PHE 76 HB3 0.05 0.13 -0.05 -0.04 3.06 3.15 1apoA13 PHE 76 HD2 0.04 0.10 -0.25 -0.04 7.28 7.12 1apoA13 PHE 76 HE2 0.02 -0.13 -0.05 -0.04 7.38 7.18 1apoA13 PHE 76 HZ 0.02 -0.13 -0.04 -0.04 7.32 7.13 1apoA13 GLU 77 H 0.31 0.23 -0.02 -0.55 8.60 8.57 1apoA13 GLU 77 HA 0.15 0.26 0.78 -0.75 4.29 4.73 1apoA13 GLU 77 HB2 0.11 -0.05 -0.20 -0.04 2.09 1.91 1apoA13 GLU 77 HB3 0.07 0.04 0.05 -0.04 1.99 2.10 1apoA13 GLU 77 HG2 0.04 0.24 -0.60 -0.04 2.34 1.99 1apoA13 GLU 77 HG3 0.07 -0.20 -0.42 -0.04 2.34 1.74 1apoA13 GLY 78 H 0.13 0.22 0.11 -0.55 8.43 8.34 1apoA13 GLY 78 HA2 0.21 0.08 0.34 -0.51 4.01 4.13 1apoA13 GLY 78 HA3 0.25 0.11 1.12 -0.51 4.01 4.99 1apoA13 LYS 79 H 0.09 0.14 0.16 -0.55 8.42 8.25 1apoA13 LYS 79 HA 0.07 0.16 0.55 -0.75 4.32 4.34 1apoA13 LYS 79 HB2 0.05 0.02 0.18 -0.04 1.87 2.08 1apoA13 LYS 79 HB3 0.03 -0.15 0.23 -0.04 1.79 1.85 1apoA13 LYS 79 HG2 0.05 0.06 -0.13 -0.04 1.46 1.40 1apoA13 LYS 79 HG3 0.06 0.03 0.06 -0.04 1.46 1.57 1apoA13 LYS 79 HD2 0.03 -0.00 0.04 -0.04 1.69 1.72 1apoA13 LYS 79 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1apoA13 LYS 79 HE2 0.06 0.03 -0.03 -0.04 2.99 3.00 1apoA13 LYS 79 HE3 0.06 0.01 -0.00 -0.04 2.99 3.02 1apoA13 ASN 80 H 0.01 0.04 0.05 -0.55 8.53 8.08 1apoA13 ASN 80 HA -0.02 0.21 0.42 -0.75 4.76 4.62 1apoA13 ASN 80 HB2 -0.05 -0.15 0.10 -0.04 2.88 2.74 1apoA13 ASN 80 HB3 -0.08 -0.03 -0.03 -0.04 2.79 2.61 1apoA13 ASN 80 HD21 -0.06 0.06 -0.02 -0.04 7.03 6.97 1apoA13 ASN 80 HD22 -0.02 -0.10 -0.22 -0.04 7.74 7.36 1apoA13 CYS 81 H 0.05 -0.23 -0.77 -0.55 8.50 7.00 1apoA13 CYS 81 HA 0.15 -0.06 -0.14 -0.75 4.58 3.78 1apoA13 CYS 81 HB2 -0.02 0.24 0.37 -0.04 2.97 3.52 1apoA13 CYS 81 HB3 0.13 -0.06 0.04 -0.04 2.97 3.04 1apoA13 GLU 82 H -0.04 -0.18 0.03 -0.55 8.60 7.86 1apoA13 GLU 82 HA -0.09 0.10 0.22 -0.75 4.29 3.76 1apoA13 GLU 82 HB2 -0.24 0.05 0.08 -0.04 2.09 1.93 1apoA13 GLU 82 HB3 -0.16 -0.06 0.12 -0.04 1.99 1.86 1apoA13 GLU 82 HG2 -0.28 -0.16 0.16 -0.04 2.34 2.01 1apoA13 GLU 82 HG3 -1.08 0.06 -0.21 -0.04 2.34 1.08 1apoA13 PHE 83 H 0.11 0.25 -0.46 -0.55 8.34 7.69 1apoA13 PHE 83 HA 0.06 0.11 0.46 -0.75 4.62 4.49 1apoA13 PHE 83 HB2 0.05 -0.01 0.02 -0.04 3.15 3.18 1apoA13 PHE 83 HB3 0.02 -0.26 0.10 -0.04 3.06 2.88 1apoA13 PHE 83 HD2 0.02 0.02 -0.10 -0.04 7.28 7.18 1apoA13 PHE 83 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 1apoA13 PHE 83 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1apoA13 SER 84 H 0.26 -0.04 0.13 -0.55 8.46 8.26 1apoA13 SER 84 HA -0.16 0.65 0.67 -0.75 4.49 4.90 1apoA13 SER 84 HB2 0.04 -0.06 0.14 -0.04 3.95 4.03 1apoA13 SER 84 HB3 -0.13 0.09 0.25 -0.04 3.93 4.11 1apoA13 THR 85 H 0.08 0.03 -0.18 -0.55 8.28 7.65 1apoA13 THR 85 HA -0.07 -0.02 0.18 -0.75 4.39 3.73 1apoA13 THR 85 HB -0.07 -0.01 0.16 -0.04 4.32 4.35 1apoA13 THR 85 HG23 -0.09 -0.02 -0.30 -0.04 1.22 0.77 1apoA13 ARG 86 H 0.06 -0.20 -0.69 -0.55 8.46 7.07 1apoA13 ARG 86 HA 0.04 0.01 0.10 -0.75 4.34 3.73 1apoA13 ARG 86 HB2 -0.01 -0.10 -0.21 -0.04 1.90 1.55 1apoA13 ARG 86 HB3 -0.02 0.34 0.09 -0.04 1.80 2.18 1apoA13 ARG 86 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.62 1apoA13 ARG 86 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 1apoA13 ARG 86 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1apoA13 ARG 86 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16