============================================================================= 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 0.916 9.258 -6.667 -99.200 -91.000 HIS 16 0.900 7.989 -0.552 -2.204 -99.200 -91.000 TYR 24 0.840 -3.733 -0.861 -4.647 -99.200 -91.000 PHE 32 1.000 5.703 3.340 8.356 -99.200 -91.000 PHE 39 1.000 -2.608 0.626 11.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA1 LYS 45 HA -0.00 -0.17 0.21 -0.75 4.32 3.61 1apoA1 LYS 45 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 1apoA1 LYS 45 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 1apoA1 LYS 45 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.22 1apoA1 LYS 45 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 1apoA1 LYS 45 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1apoA1 LYS 45 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1apoA1 LYS 45 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1apoA1 LYS 45 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1apoA1 ASP 46 H 0.00 0.06 0.06 -0.55 8.40 7.98 1apoA1 ASP 46 HA 0.00 0.31 0.87 -0.75 4.63 5.06 1apoA1 ASP 46 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1apoA1 ASP 46 HB3 0.00 0.01 -0.04 -0.04 2.70 2.63 1apoA1 GLY 47 H 0.00 0.09 -0.01 -0.55 8.43 7.96 1apoA1 GLY 47 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1apoA1 GLY 47 HA3 0.01 0.14 0.51 -0.51 4.01 4.16 1apoA1 ASP 48 H -0.00 0.14 0.11 -0.55 8.40 8.10 1apoA1 ASP 48 HA 0.00 0.34 0.98 -0.75 4.63 5.21 1apoA1 ASP 48 HB2 -0.02 0.09 0.14 -0.04 2.71 2.88 1apoA1 ASP 48 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 1apoA1 GLN 49 H 0.01 0.02 0.01 -0.55 8.47 7.96 1apoA1 GLN 49 HA 0.06 0.04 0.31 -0.75 4.36 4.02 1apoA1 GLN 49 HB2 0.11 0.29 -0.32 -0.04 2.15 2.19 1apoA1 GLN 49 HB3 0.35 -0.09 0.20 -0.04 2.02 2.45 1apoA1 GLN 49 HG2 0.05 -0.06 -0.13 -0.04 2.40 2.22 1apoA1 GLN 49 HG3 0.08 0.05 -0.10 -0.04 2.39 2.38 1apoA1 GLN 49 HE21 0.03 0.11 0.01 -0.04 6.97 7.08 1apoA1 GLN 49 HE22 0.03 -0.02 0.04 -0.04 7.69 7.69 1apoA1 CYS 50 H -0.06 -0.22 -1.40 -0.55 8.50 6.27 1apoA1 CYS 50 HA -0.37 0.25 0.71 -0.75 4.58 4.42 1apoA1 CYS 50 HB2 -0.09 -0.11 0.04 -0.04 2.97 2.77 1apoA1 CYS 50 HB3 -0.14 -0.05 0.16 -0.04 2.97 2.89 1apoA1 GLU 51 H -0.10 -0.05 -0.41 -0.55 8.60 7.50 1apoA1 GLU 51 HA -0.15 0.05 0.41 -0.75 4.29 3.85 1apoA1 GLU 51 HB2 -0.06 -0.10 0.03 -0.04 2.09 1.93 1apoA1 GLU 51 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.89 1apoA1 GLU 51 HG2 -0.08 0.05 -0.08 -0.04 2.34 2.18 1apoA1 GLU 51 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 1apoA1 GLY 52 H -0.37 0.07 0.17 -0.55 8.43 7.76 1apoA1 GLY 52 HA2 -0.32 -0.01 0.32 -0.51 4.01 3.49 1apoA1 GLY 52 HA3 -0.17 0.12 0.49 -0.51 4.01 3.94 1apoA1 HIS 53 H -1.80 -0.04 0.03 -0.55 8.41 6.05 1apoA1 HIS 53 HA -0.09 0.05 0.29 -0.75 4.63 4.13 1apoA1 HIS 53 HB2 -0.04 0.03 0.01 -0.04 3.26 3.22 1apoA1 HIS 53 HB3 -0.06 0.04 0.02 -0.04 3.20 3.16 1apoA1 HIS 53 HD2 -0.05 0.10 0.10 -0.04 6.97 7.07 1apoA1 HIS 53 HE1 -0.03 -0.05 0.07 -0.04 7.75 7.70 1apoA1 PRO 54 HA -0.06 0.16 0.24 -0.51 4.44 4.27 1apoA1 PRO 54 HB2 -0.17 -0.04 -0.11 -0.04 2.28 1.92 1apoA1 PRO 54 HB3 -0.07 0.00 -0.02 -0.04 2.02 1.90 1apoA1 PRO 54 HG2 -0.82 -0.01 0.00 -0.04 2.03 1.16 1apoA1 PRO 54 HG3 -0.37 0.12 -0.18 -0.04 2.03 1.56 1apoA1 PRO 54 HD2 -0.25 0.05 0.07 -0.04 3.68 3.50 1apoA1 PRO 54 HD3 -0.30 0.10 -0.73 -0.04 3.65 2.68 1apoA1 CYS 55 H -0.13 0.08 0.01 -0.55 8.50 7.92 1apoA1 CYS 55 HA 0.01 0.02 0.60 -0.75 4.58 4.46 1apoA1 CYS 55 HB2 -0.03 0.19 -0.07 -0.04 2.97 3.03 1apoA1 CYS 55 HB3 0.00 0.07 -0.07 -0.04 2.97 2.93 1apoA1 LEU 56 H -0.02 0.47 0.22 -0.55 8.37 8.50 1apoA1 LEU 56 HA -0.04 0.18 0.74 -0.75 4.35 4.47 1apoA1 LEU 56 HB2 -0.02 0.05 -0.13 -0.04 1.64 1.50 1apoA1 LEU 56 HB3 -0.03 -0.10 0.05 -0.04 1.64 1.52 1apoA1 LEU 56 HG -0.00 0.10 -0.08 -0.04 1.64 1.62 1apoA1 LEU 56 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1apoA1 LEU 56 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1apoA1 ASN 57 H -0.09 0.10 0.12 -0.55 8.53 8.12 1apoA1 ASN 57 HA -0.26 -0.02 0.33 -0.75 4.76 4.05 1apoA1 ASN 57 HB2 -0.35 0.35 0.03 -0.04 2.88 2.86 1apoA1 ASN 57 HB3 -1.19 -0.05 0.12 -0.04 2.79 1.63 1apoA1 ASN 57 HD21 0.05 -0.02 0.06 -0.04 7.03 7.08 1apoA1 ASN 57 HD22 -0.15 -0.04 0.04 -0.04 7.74 7.55 1apoA1 GLN 58 H -0.15 0.08 -0.09 -0.55 8.47 7.75 1apoA1 GLN 58 HA -0.15 0.01 0.19 -0.75 4.36 3.65 1apoA1 GLN 58 HB2 -0.27 0.18 -0.28 -0.04 2.15 1.74 1apoA1 GLN 58 HB3 -0.20 -0.03 0.15 -0.04 2.02 1.90 1apoA1 GLN 58 HG2 -0.13 0.01 0.01 -0.04 2.40 2.24 1apoA1 GLN 58 HG3 -0.18 -0.07 -0.16 -0.04 2.39 1.94 1apoA1 GLN 58 HE21 -0.11 0.00 0.01 -0.04 6.97 6.83 1apoA1 GLN 58 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1apoA1 GLY 59 H -0.12 0.13 -1.07 -0.55 8.43 6.82 1apoA1 GLY 59 HA2 -0.02 0.03 0.67 -0.51 4.01 4.18 1apoA1 GLY 59 HA3 -0.01 0.02 0.20 -0.51 4.01 3.70 1apoA1 HIS 60 H 0.19 0.35 0.33 -0.55 8.41 8.73 1apoA1 HIS 60 HA -0.02 0.08 0.41 -0.75 4.63 4.35 1apoA1 HIS 60 HB2 0.01 0.03 0.17 -0.04 3.26 3.43 1apoA1 HIS 60 HB3 0.00 -0.05 0.09 -0.04 3.20 3.20 1apoA1 HIS 60 HD2 0.01 -0.03 0.02 -0.04 6.97 6.94 1apoA1 HIS 60 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 1apoA1 CYS 61 H 0.06 0.16 0.15 -0.55 8.50 8.33 1apoA1 CYS 61 HA 0.08 0.26 0.83 -0.75 4.58 5.00 1apoA1 CYS 61 HB2 -0.24 0.02 -0.02 -0.04 2.97 2.69 1apoA1 CYS 61 HB3 -0.12 0.04 -0.19 -0.04 2.97 2.66 1apoA1 LYS 62 H 0.09 0.40 0.17 -0.55 8.42 8.53 1apoA1 LYS 62 HA 0.00 0.14 0.60 -0.75 4.32 4.31 1apoA1 LYS 62 HB2 0.04 0.02 0.19 -0.04 1.87 2.08 1apoA1 LYS 62 HB3 0.01 -0.07 0.25 -0.04 1.79 1.94 1apoA1 LYS 62 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 1apoA1 LYS 62 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1apoA1 LYS 62 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1apoA1 LYS 62 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 1apoA1 LYS 62 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1apoA1 LYS 62 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1apoA1 ASP 63 H 0.03 0.19 0.20 -0.55 8.40 8.28 1apoA1 ASP 63 HA 0.10 0.17 0.73 -0.75 4.63 4.88 1apoA1 ASP 63 HB2 0.02 0.05 -0.19 -0.04 2.71 2.55 1apoA1 ASP 63 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 1apoA1 GLY 64 H 0.05 0.22 0.01 -0.55 8.43 8.16 1apoA1 GLY 64 HA2 0.01 0.11 0.38 -0.51 4.01 4.00 1apoA1 GLY 64 HA3 0.00 0.21 0.25 -0.51 4.01 3.96 1apoA1 ILE 65 H -0.00 0.22 0.05 -0.55 8.25 7.96 1apoA1 ILE 65 HA 0.00 0.16 0.56 -0.75 4.18 4.14 1apoA1 ILE 65 HB -0.01 0.03 0.10 -0.04 1.89 1.98 1apoA1 ILE 65 HG12 0.00 0.03 -0.05 -0.04 1.49 1.42 1apoA1 ILE 65 HG13 -0.00 -0.05 0.05 -0.04 1.21 1.17 1apoA1 ILE 65 HG23 -0.00 0.00 0.12 -0.04 0.93 1.01 1apoA1 ILE 65 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1apoA1 GLY 66 H -0.01 0.08 -1.44 -0.55 8.43 6.51 1apoA1 GLY 66 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 1apoA1 GLY 66 HA3 -0.03 0.08 0.49 -0.51 4.01 4.04 1apoA1 ASP 67 H -0.01 0.07 -0.00 -0.55 8.40 7.91 1apoA1 ASP 67 HA -0.08 -0.06 0.40 -0.75 4.63 4.14 1apoA1 ASP 67 HB2 -0.15 0.38 0.27 -0.04 2.71 3.17 1apoA1 ASP 67 HB3 -0.33 0.04 0.05 -0.04 2.70 2.42 1apoA1 TYR 68 H -0.14 0.08 0.08 -0.55 8.29 7.76 1apoA1 TYR 68 HA -0.01 -0.01 0.16 -0.75 4.56 3.94 1apoA1 TYR 68 HB2 -0.01 -0.02 -0.13 -0.04 3.06 2.85 1apoA1 TYR 68 HB3 -0.02 0.02 0.01 -0.04 2.98 2.96 1apoA1 TYR 68 HD2 -0.02 -0.06 -0.18 -0.04 7.15 6.85 1apoA1 TYR 68 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 1apoA1 THR 69 H 0.22 0.10 -0.05 -0.55 8.28 8.00 1apoA1 THR 69 HA -0.10 0.21 0.75 -0.75 4.39 4.50 1apoA1 THR 69 HB 0.01 0.07 -0.07 -0.04 4.32 4.29 1apoA1 THR 69 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.94 1apoA1 CYS 70 H 0.05 0.15 0.09 -0.55 8.50 8.23 1apoA1 CYS 70 HA 0.16 0.25 0.56 -0.75 4.58 4.80 1apoA1 CYS 70 HB2 0.06 -0.02 0.04 -0.04 2.97 3.01 1apoA1 CYS 70 HB3 0.07 0.02 -0.26 -0.04 2.97 2.77 1apoA1 THR 71 H 0.09 0.70 0.08 -0.55 8.28 8.60 1apoA1 THR 71 HA 0.06 0.16 0.96 -0.75 4.39 4.82 1apoA1 THR 71 HB 0.08 -0.08 0.09 -0.04 4.32 4.37 1apoA1 THR 71 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17 1apoA1 CYS 72 H 0.08 0.13 0.05 -0.55 8.50 8.21 1apoA1 CYS 72 HA 0.10 0.14 0.64 -0.75 4.58 4.70 1apoA1 CYS 72 HB2 0.15 0.06 0.06 -0.04 2.97 3.20 1apoA1 CYS 72 HB3 0.24 -0.02 -0.09 -0.04 2.97 3.06 1apoA1 ALA 73 H 0.14 0.24 0.13 -0.55 8.40 8.36 1apoA1 ALA 73 HA 0.15 0.04 0.29 -0.75 4.34 4.06 1apoA1 ALA 73 HB3 0.20 0.03 0.06 -0.04 1.41 1.65 1apoA1 GLU 74 H 0.12 0.08 0.15 -0.55 8.60 8.41 1apoA1 GLU 74 HA 0.06 0.03 0.51 -0.75 4.29 4.13 1apoA1 GLU 74 HB2 0.05 0.01 0.17 -0.04 2.09 2.28 1apoA1 GLU 74 HB3 0.05 -0.01 0.19 -0.04 1.99 2.19 1apoA1 GLU 74 HG2 -0.02 0.01 -0.26 -0.04 2.34 2.03 1apoA1 GLU 74 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1apoA1 GLY 75 H -0.02 0.13 0.30 -0.55 8.43 8.29 1apoA1 GLY 75 HA2 -0.23 -0.09 0.33 -0.51 4.01 3.51 1apoA1 GLY 75 HA3 -0.42 0.23 0.97 -0.51 4.01 4.29 1apoA1 PHE 76 H 0.07 0.39 0.17 -0.55 8.34 8.41 1apoA1 PHE 76 HA 0.14 0.33 0.66 -0.75 4.62 5.00 1apoA1 PHE 76 HB2 0.06 -0.12 0.01 -0.04 3.15 3.06 1apoA1 PHE 76 HB3 0.09 0.29 -0.07 -0.04 3.06 3.33 1apoA1 PHE 76 HD2 0.06 -0.01 -0.36 -0.04 7.28 6.93 1apoA1 PHE 76 HE2 0.02 -0.05 -0.10 -0.04 7.38 7.21 1apoA1 PHE 76 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.17 1apoA1 GLU 77 H 0.64 0.37 0.01 -0.55 8.60 9.08 1apoA1 GLU 77 HA 0.12 0.18 0.21 -0.75 4.29 4.04 1apoA1 GLU 77 HB2 0.48 -0.32 0.27 -0.04 2.09 2.48 1apoA1 GLU 77 HB3 0.27 0.14 0.22 -0.04 1.99 2.58 1apoA1 GLU 77 HG2 0.31 0.04 -0.38 -0.04 2.34 2.27 1apoA1 GLU 77 HG3 1.23 -0.06 -0.10 -0.04 2.34 3.36 1apoA1 GLY 78 H -0.47 0.20 0.13 -0.55 8.43 7.74 1apoA1 GLY 78 HA2 -1.30 0.11 0.38 -0.51 4.01 2.68 1apoA1 GLY 78 HA3 -1.96 0.05 0.62 -0.51 4.01 2.21 1apoA1 LYS 79 H -0.26 0.18 0.18 -0.55 8.42 7.96 1apoA1 LYS 79 HA -0.10 0.12 0.43 -0.75 4.32 4.01 1apoA1 LYS 79 HB2 -0.06 -0.00 0.17 -0.04 1.87 1.93 1apoA1 LYS 79 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 1apoA1 LYS 79 HG2 -0.03 0.05 -0.03 -0.04 1.46 1.40 1apoA1 LYS 79 HG3 -0.04 0.01 0.09 -0.04 1.46 1.48 1apoA1 LYS 79 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 1apoA1 LYS 79 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1apoA1 LYS 79 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1apoA1 LYS 79 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.94 1apoA1 ASN 80 H -0.15 -0.03 -0.26 -0.55 8.53 7.54 1apoA1 ASN 80 HA -0.00 0.28 0.70 -0.75 4.76 4.99 1apoA1 ASN 80 HB2 -0.04 -0.10 0.04 -0.04 2.88 2.73 1apoA1 ASN 80 HB3 -0.02 -0.09 0.16 -0.04 2.79 2.81 1apoA1 ASN 80 HD21 0.04 0.11 -0.06 -0.04 7.03 7.08 1apoA1 ASN 80 HD22 0.02 0.07 -0.32 -0.04 7.74 7.47 1apoA1 CYS 81 H -0.12 0.48 -0.63 -0.55 8.50 7.68 1apoA1 CYS 81 HA 0.02 -0.13 0.09 -0.75 4.58 3.81 1apoA1 CYS 81 HB2 0.00 0.42 0.31 -0.04 2.97 3.66 1apoA1 CYS 81 HB3 0.09 -0.09 0.15 -0.04 2.97 3.08 1apoA1 GLU 82 H -0.18 -0.28 -0.27 -0.55 8.60 7.32 1apoA1 GLU 82 HA 0.05 0.08 0.24 -0.75 4.29 3.91 1apoA1 GLU 82 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 1apoA1 GLU 82 HB3 -0.16 -0.20 0.14 -0.04 1.99 1.74 1apoA1 GLU 82 HG2 0.36 -0.02 -0.44 -0.04 2.34 2.19 1apoA1 GLU 82 HG3 0.14 0.04 -0.12 -0.04 2.34 2.36 1apoA1 PHE 83 H 0.44 0.26 -0.30 -0.55 8.34 8.19 1apoA1 PHE 83 HA 0.10 0.20 0.04 -0.75 4.62 4.20 1apoA1 PHE 83 HB2 0.03 0.07 -0.29 -0.04 3.15 2.92 1apoA1 PHE 83 HB3 0.04 0.06 -0.13 -0.04 3.06 2.99 1apoA1 PHE 83 HD2 0.06 -0.06 0.02 -0.04 7.28 7.26 1apoA1 PHE 83 HE2 0.03 0.06 0.02 -0.04 7.38 7.44 1apoA1 PHE 83 HZ 0.02 0.07 0.02 -0.04 7.32 7.39 1apoA1 SER 84 H 0.15 0.14 0.14 -0.55 8.46 8.35 1apoA1 SER 84 HA -0.25 0.41 0.67 -0.75 4.49 4.57 1apoA1 SER 84 HB2 -0.13 0.01 0.10 -0.04 3.95 3.89 1apoA1 SER 84 HB3 0.12 -0.00 0.14 -0.04 3.93 4.15 1apoA1 THR 85 H -0.16 0.27 -0.02 -0.55 8.28 7.82 1apoA1 THR 85 HA -0.17 -0.01 0.35 -0.75 4.39 3.81 1apoA1 THR 85 HB -0.09 -0.01 -0.05 -0.04 4.32 4.13 1apoA1 THR 85 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.05 1apoA1 ARG 86 H -0.17 0.07 -0.32 -0.55 8.46 7.48 1apoA1 ARG 86 HA -0.07 0.10 0.20 -0.75 4.34 3.80 1apoA1 ARG 86 HB2 -0.10 -0.02 0.03 -0.04 1.90 1.78 1apoA1 ARG 86 HB3 -0.10 0.03 0.03 -0.04 1.80 1.71 1apoA1 ARG 86 HG2 -0.04 0.02 0.02 -0.04 1.67 1.62 1apoA1 ARG 86 HG3 -0.05 0.00 0.02 -0.04 1.67 1.61 1apoA1 ARG 86 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1apoA1 ARG 86 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15