============================================================================= 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 0.389 8.860 -2.122 -99.200 -91.000 HIS 16 0.900 6.180 -2.242 -3.213 -99.200 -91.000 TYR 24 0.840 -4.348 -1.479 -4.335 -99.200 -91.000 PHE 32 1.000 5.517 3.377 7.972 -99.200 -91.000 PHE 39 1.000 -3.398 1.091 12.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA4 LYS 45 HA 0.00 -0.09 0.08 -0.75 4.32 3.56 1apoA4 LYS 45 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 1apoA4 LYS 45 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1apoA4 LYS 45 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 1apoA4 LYS 45 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 1apoA4 LYS 45 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1apoA4 LYS 45 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1apoA4 LYS 45 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1apoA4 LYS 45 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1apoA4 ASP 46 H 0.01 0.04 0.06 -0.55 8.40 7.96 1apoA4 ASP 46 HA 0.01 0.04 0.61 -0.75 4.63 4.54 1apoA4 ASP 46 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 1apoA4 ASP 46 HB3 0.00 0.01 0.10 -0.04 2.70 2.78 1apoA4 GLY 47 H 0.02 0.02 -0.02 -0.55 8.43 7.90 1apoA4 GLY 47 HA2 0.01 0.24 0.25 -0.51 4.01 4.00 1apoA4 GLY 47 HA3 0.02 0.00 0.46 -0.51 4.01 3.97 1apoA4 ASP 48 H 0.02 0.22 0.04 -0.55 8.40 8.13 1apoA4 ASP 48 HA -0.00 0.24 0.79 -0.75 4.63 4.91 1apoA4 ASP 48 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 1apoA4 ASP 48 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1apoA4 GLN 49 H 0.03 0.11 -0.47 -0.55 8.47 7.59 1apoA4 GLN 49 HA 0.16 0.19 0.56 -0.75 4.36 4.52 1apoA4 GLN 49 HB2 0.12 0.02 0.04 -0.04 2.15 2.29 1apoA4 GLN 49 HB3 0.33 -0.07 0.13 -0.04 2.02 2.37 1apoA4 GLN 49 HG2 0.06 -0.17 -0.07 -0.04 2.40 2.18 1apoA4 GLN 49 HG3 0.07 0.18 -0.08 -0.04 2.39 2.53 1apoA4 GLN 49 HE21 0.04 -0.10 -0.09 -0.04 6.97 6.78 1apoA4 GLN 49 HE22 0.05 0.11 -0.13 -0.04 7.69 7.67 1apoA4 CYS 50 H -0.03 0.05 -0.47 -0.55 8.50 7.50 1apoA4 CYS 50 HA -0.22 0.22 1.01 -0.75 4.58 4.83 1apoA4 CYS 50 HB2 -0.02 0.08 -0.30 -0.04 2.97 2.69 1apoA4 CYS 50 HB3 -0.04 -0.08 0.07 -0.04 2.97 2.89 1apoA4 GLU 51 H -0.12 0.14 -0.16 -0.55 8.60 7.91 1apoA4 GLU 51 HA -0.04 0.14 0.56 -0.75 4.29 4.20 1apoA4 GLU 51 HB2 -0.05 0.06 0.04 -0.04 2.09 2.10 1apoA4 GLU 51 HB3 -0.03 -0.04 -0.08 -0.04 1.99 1.81 1apoA4 GLU 51 HG2 -0.02 -0.15 0.13 -0.04 2.34 2.26 1apoA4 GLU 51 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 1apoA4 GLY 52 H -0.02 0.13 0.09 -0.55 8.43 8.08 1apoA4 GLY 52 HA2 -0.03 0.16 0.50 -0.51 4.01 4.13 1apoA4 GLY 52 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.82 1apoA4 HIS 53 H 0.01 -0.17 -1.13 -0.55 8.41 6.58 1apoA4 HIS 53 HA -0.07 0.19 0.36 -0.75 4.63 4.35 1apoA4 HIS 53 HB2 -0.05 0.16 -0.35 -0.04 3.26 2.99 1apoA4 HIS 53 HB3 -0.05 -0.10 -0.05 -0.04 3.20 2.96 1apoA4 HIS 53 HD2 -0.05 0.09 0.04 -0.04 6.97 7.01 1apoA4 HIS 53 HE1 -0.03 -0.07 -0.06 -0.04 7.75 7.54 1apoA4 PRO 54 HA -0.14 0.17 0.80 -0.51 4.44 4.75 1apoA4 PRO 54 HB2 -0.44 0.03 -0.03 -0.04 2.28 1.81 1apoA4 PRO 54 HB3 -0.30 -0.02 -0.01 -0.04 2.02 1.65 1apoA4 PRO 54 HG2 -0.35 0.06 0.05 -0.04 2.03 1.74 1apoA4 PRO 54 HG3 -0.31 -0.06 0.03 -0.04 2.03 1.65 1apoA4 PRO 54 HD2 -0.09 0.17 0.03 -0.04 3.68 3.75 1apoA4 PRO 54 HD3 -0.08 0.25 -0.19 -0.04 3.65 3.59 1apoA4 CYS 55 H -0.16 0.14 0.02 -0.55 8.50 7.95 1apoA4 CYS 55 HA -0.09 0.01 0.43 -0.75 4.58 4.18 1apoA4 CYS 55 HB2 -0.05 0.03 -0.21 -0.04 2.97 2.69 1apoA4 CYS 55 HB3 -0.02 0.14 -0.03 -0.04 2.97 3.02 1apoA4 LEU 56 H -0.09 0.07 0.23 -0.55 8.37 8.04 1apoA4 LEU 56 HA -0.26 0.10 0.32 -0.75 4.35 3.77 1apoA4 LEU 56 HB2 -0.06 0.02 -0.15 -0.04 1.64 1.41 1apoA4 LEU 56 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.54 1apoA4 LEU 56 HG -0.10 0.01 0.01 -0.04 1.64 1.51 1apoA4 LEU 56 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 1apoA4 LEU 56 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 1apoA4 ASN 57 H -0.06 0.09 0.13 -0.55 8.53 8.14 1apoA4 ASN 57 HA -0.09 -0.01 0.25 -0.75 4.76 4.15 1apoA4 ASN 57 HB2 -0.17 0.26 -0.17 -0.04 2.88 2.76 1apoA4 ASN 57 HB3 -0.56 -0.01 0.20 -0.04 2.79 2.37 1apoA4 ASN 57 HD21 0.11 -0.05 0.02 -0.04 7.03 7.07 1apoA4 ASN 57 HD22 0.13 -0.03 0.04 -0.04 7.74 7.84 1apoA4 GLN 58 H 0.02 0.01 -0.16 -0.55 8.47 7.79 1apoA4 GLN 58 HA 0.04 0.03 0.27 -0.75 4.36 3.95 1apoA4 GLN 58 HB2 -0.14 0.16 0.06 -0.04 2.15 2.19 1apoA4 GLN 58 HB3 -0.04 -0.01 0.24 -0.04 2.02 2.16 1apoA4 GLN 58 HG2 -0.03 -0.10 -0.20 -0.04 2.40 2.04 1apoA4 GLN 58 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.29 1apoA4 GLN 58 HE21 -0.02 0.02 0.05 -0.04 6.97 6.97 1apoA4 GLN 58 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.63 1apoA4 GLY 59 H -0.10 0.25 -0.74 -0.55 8.43 7.29 1apoA4 GLY 59 HA2 -0.10 0.00 0.47 -0.51 4.01 3.87 1apoA4 GLY 59 HA3 -0.04 -0.03 0.13 -0.51 4.01 3.57 1apoA4 HIS 60 H 0.08 0.23 0.13 -0.55 8.41 8.31 1apoA4 HIS 60 HA -0.01 0.24 0.54 -0.75 4.63 4.65 1apoA4 HIS 60 HB2 0.00 0.03 0.05 -0.04 3.26 3.31 1apoA4 HIS 60 HB3 0.02 -0.06 0.15 -0.04 3.20 3.26 1apoA4 HIS 60 HD2 0.00 0.03 0.01 -0.04 6.97 6.96 1apoA4 HIS 60 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.62 1apoA4 CYS 61 H -0.36 0.26 0.22 -0.55 8.50 8.07 1apoA4 CYS 61 HA 0.06 0.22 1.06 -0.75 4.58 5.17 1apoA4 CYS 61 HB2 -0.11 -0.04 -0.14 -0.04 2.97 2.63 1apoA4 CYS 61 HB3 -0.12 0.03 0.04 -0.04 2.97 2.88 1apoA4 LYS 62 H 0.12 0.25 0.20 -0.55 8.42 8.44 1apoA4 LYS 62 HA -0.06 0.24 0.92 -0.75 4.32 4.67 1apoA4 LYS 62 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 1apoA4 LYS 62 HB3 0.06 0.01 0.20 -0.04 1.79 2.02 1apoA4 LYS 62 HG2 0.04 0.04 0.09 -0.04 1.46 1.58 1apoA4 LYS 62 HG3 0.01 -0.02 0.16 -0.04 1.46 1.57 1apoA4 LYS 62 HD2 -0.06 0.12 0.07 -0.04 1.69 1.77 1apoA4 LYS 62 HD3 0.10 -0.01 -0.03 -0.04 1.68 1.70 1apoA4 LYS 62 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1apoA4 LYS 62 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1apoA4 ASP 63 H 0.04 0.22 0.19 -0.55 8.40 8.30 1apoA4 ASP 63 HA 0.10 0.15 0.89 -0.75 4.63 5.01 1apoA4 ASP 63 HB2 0.02 0.05 -0.22 -0.04 2.71 2.51 1apoA4 ASP 63 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1apoA4 GLY 64 H 0.06 0.14 -0.01 -0.55 8.43 8.08 1apoA4 GLY 64 HA2 0.01 0.03 0.46 -0.51 4.01 4.00 1apoA4 GLY 64 HA3 -0.00 0.23 0.33 -0.51 4.01 4.06 1apoA4 ILE 65 H 0.00 0.13 0.13 -0.55 8.25 7.96 1apoA4 ILE 65 HA 0.01 0.06 0.31 -0.75 4.18 3.80 1apoA4 ILE 65 HB -0.00 0.01 0.09 -0.04 1.89 1.94 1apoA4 ILE 65 HG12 0.00 0.11 0.04 -0.04 1.49 1.61 1apoA4 ILE 65 HG13 0.00 -0.06 0.12 -0.04 1.21 1.24 1apoA4 ILE 65 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 1apoA4 ILE 65 HD13 0.00 0.00 0.02 -0.04 0.88 0.87 1apoA4 GLY 66 H 0.00 0.12 0.15 -0.55 8.43 8.16 1apoA4 GLY 66 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.88 1apoA4 GLY 66 HA3 -0.01 0.12 0.56 -0.51 4.01 4.17 1apoA4 ASP 67 H -0.02 0.32 -1.26 -0.55 8.40 6.89 1apoA4 ASP 67 HA -0.06 -0.04 0.54 -0.75 4.63 4.32 1apoA4 ASP 67 HB2 -0.10 0.12 -0.38 -0.04 2.71 2.30 1apoA4 ASP 67 HB3 -0.15 0.01 -0.15 -0.04 2.70 2.37 1apoA4 TYR 68 H -0.39 0.09 0.10 -0.55 8.29 7.54 1apoA4 TYR 68 HA -0.00 -0.02 0.14 -0.75 4.56 3.93 1apoA4 TYR 68 HB2 -0.01 -0.05 -0.01 -0.04 3.06 2.95 1apoA4 TYR 68 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.98 1apoA4 TYR 68 HD2 -0.00 -0.09 -0.11 -0.04 7.15 6.91 1apoA4 TYR 68 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 1apoA4 THR 69 H 0.20 0.07 -0.06 -0.55 8.28 7.94 1apoA4 THR 69 HA -0.10 0.22 0.74 -0.75 4.39 4.50 1apoA4 THR 69 HB 0.05 0.07 -0.11 -0.04 4.32 4.29 1apoA4 THR 69 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.01 1apoA4 CYS 70 H 0.08 0.14 0.10 -0.55 8.50 8.27 1apoA4 CYS 70 HA 0.19 0.27 0.78 -0.75 4.58 5.07 1apoA4 CYS 70 HB2 0.12 -0.04 0.16 -0.04 2.97 3.17 1apoA4 CYS 70 HB3 0.11 0.01 -0.06 -0.04 2.97 3.00 1apoA4 THR 71 H 0.16 0.46 0.07 -0.55 8.28 8.42 1apoA4 THR 71 HA 0.07 0.20 0.97 -0.75 4.39 4.87 1apoA4 THR 71 HB 0.06 -0.05 0.05 -0.04 4.32 4.33 1apoA4 THR 71 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 1apoA4 CYS 72 H 0.07 0.15 0.01 -0.55 8.50 8.19 1apoA4 CYS 72 HA 0.05 0.05 0.47 -0.75 4.58 4.40 1apoA4 CYS 72 HB2 0.13 0.10 -0.04 -0.04 2.97 3.12 1apoA4 CYS 72 HB3 0.23 0.02 -0.19 -0.04 2.97 2.99 1apoA4 ALA 73 H 0.04 0.15 0.15 -0.55 8.40 8.19 1apoA4 ALA 73 HA 0.06 0.04 0.29 -0.75 4.34 3.98 1apoA4 ALA 73 HB3 0.14 0.02 0.11 -0.04 1.41 1.64 1apoA4 GLU 74 H 0.09 0.06 0.14 -0.55 8.60 8.34 1apoA4 GLU 74 HA 0.05 0.03 0.51 -0.75 4.29 4.12 1apoA4 GLU 74 HB2 0.03 0.00 0.15 -0.04 2.09 2.23 1apoA4 GLU 74 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 1apoA4 GLU 74 HG2 -0.02 0.06 -0.17 -0.04 2.34 2.17 1apoA4 GLU 74 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1apoA4 GLY 75 H -0.04 0.08 0.13 -0.55 8.43 8.05 1apoA4 GLY 75 HA2 -0.21 -0.05 0.14 -0.51 4.01 3.38 1apoA4 GLY 75 HA3 -0.35 0.16 0.44 -0.51 4.01 3.75 1apoA4 PHE 76 H 0.06 0.32 -0.24 -0.55 8.34 7.93 1apoA4 PHE 76 HA 0.09 0.09 0.29 -0.75 4.62 4.33 1apoA4 PHE 76 HB2 0.04 -0.05 -0.06 -0.04 3.15 3.05 1apoA4 PHE 76 HB3 0.05 0.07 0.07 -0.04 3.06 3.21 1apoA4 PHE 76 HD2 0.03 0.22 -0.13 -0.04 7.28 7.36 1apoA4 PHE 76 HE2 0.02 -0.09 -0.01 -0.04 7.38 7.27 1apoA4 PHE 76 HZ 0.02 -0.10 -0.01 -0.04 7.32 7.20 1apoA4 GLU 77 H 0.31 0.22 -0.06 -0.55 8.60 8.52 1apoA4 GLU 77 HA 0.14 0.32 0.84 -0.75 4.29 4.83 1apoA4 GLU 77 HB2 0.09 -0.08 -0.12 -0.04 2.09 1.94 1apoA4 GLU 77 HB3 0.03 -0.03 0.11 -0.04 1.99 2.07 1apoA4 GLU 77 HG2 0.04 -0.16 -0.61 -0.04 2.34 1.56 1apoA4 GLU 77 HG3 -0.08 0.01 -0.14 -0.04 2.34 2.09 1apoA4 GLY 78 H 0.14 0.19 0.13 -0.55 8.43 8.34 1apoA4 GLY 78 HA2 0.22 0.10 0.43 -0.51 4.01 4.24 1apoA4 GLY 78 HA3 0.27 0.08 0.96 -0.51 4.01 4.81 1apoA4 LYS 79 H 0.09 0.16 0.18 -0.55 8.42 8.30 1apoA4 LYS 79 HA 0.07 0.20 0.48 -0.75 4.32 4.32 1apoA4 LYS 79 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 1apoA4 LYS 79 HB3 0.05 -0.05 0.15 -0.04 1.79 1.90 1apoA4 LYS 79 HG2 0.05 0.03 -0.01 -0.04 1.46 1.49 1apoA4 LYS 79 HG3 0.09 0.02 -0.13 -0.04 1.46 1.40 1apoA4 LYS 79 HD2 0.04 0.02 0.10 -0.04 1.69 1.80 1apoA4 LYS 79 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1apoA4 LYS 79 HE2 -0.07 0.04 0.02 -0.04 2.99 2.94 1apoA4 LYS 79 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 1apoA4 ASN 80 H 0.05 0.01 -0.00 -0.55 8.53 8.04 1apoA4 ASN 80 HA 0.03 0.20 0.47 -0.75 4.76 4.71 1apoA4 ASN 80 HB2 -0.01 -0.10 0.05 -0.04 2.88 2.78 1apoA4 ASN 80 HB3 -0.04 -0.07 0.10 -0.04 2.79 2.73 1apoA4 ASN 80 HD21 0.02 0.11 -0.05 -0.04 7.03 7.07 1apoA4 ASN 80 HD22 0.05 -0.08 -0.31 -0.04 7.74 7.35 1apoA4 CYS 81 H 0.09 0.04 -1.12 -0.55 8.50 6.97 1apoA4 CYS 81 HA 0.18 -0.02 0.06 -0.75 4.58 4.05 1apoA4 CYS 81 HB2 -0.01 0.44 0.35 -0.04 2.97 3.71 1apoA4 CYS 81 HB3 0.11 -0.06 0.10 -0.04 2.97 3.08 1apoA4 GLU 82 H 0.04 -0.18 -0.19 -0.55 8.60 7.72 1apoA4 GLU 82 HA -0.03 0.09 0.19 -0.75 4.29 3.80 1apoA4 GLU 82 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.97 1apoA4 GLU 82 HB3 -0.24 -0.09 0.08 -0.04 1.99 1.69 1apoA4 GLU 82 HG2 -0.38 -0.01 -0.19 -0.04 2.34 1.73 1apoA4 GLU 82 HG3 -0.13 0.05 0.06 -0.04 2.34 2.28 1apoA4 PHE 83 H 0.16 0.31 -0.29 -0.55 8.34 7.97 1apoA4 PHE 83 HA 0.04 0.11 0.34 -0.75 4.62 4.36 1apoA4 PHE 83 HB2 0.04 -0.07 -0.03 -0.04 3.15 3.05 1apoA4 PHE 83 HB3 0.00 -0.24 0.11 -0.04 3.06 2.89 1apoA4 PHE 83 HD2 0.02 -0.05 -0.19 -0.04 7.28 7.02 1apoA4 PHE 83 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1apoA4 PHE 83 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1apoA4 SER 84 H 0.22 -0.03 0.16 -0.55 8.46 8.25 1apoA4 SER 84 HA -0.34 0.61 0.52 -0.75 4.49 4.53 1apoA4 SER 84 HB2 -0.17 0.06 0.26 -0.04 3.95 4.06 1apoA4 SER 84 HB3 0.06 0.14 0.10 -0.04 3.93 4.19 1apoA4 THR 85 H 0.06 -0.00 -0.08 -0.55 8.28 7.71 1apoA4 THR 85 HA -0.06 -0.03 0.21 -0.75 4.39 3.76 1apoA4 THR 85 HB -0.08 0.00 0.15 -0.04 4.32 4.36 1apoA4 THR 85 HG23 -0.09 -0.02 -0.34 -0.04 1.22 0.73 1apoA4 ARG 86 H 0.02 -0.18 -0.82 -0.55 8.46 6.93 1apoA4 ARG 86 HA -0.02 0.19 0.14 -0.75 4.34 3.89 1apoA4 ARG 86 HB2 0.02 0.06 0.01 -0.04 1.90 1.94 1apoA4 ARG 86 HB3 0.05 -0.07 0.01 -0.04 1.80 1.75 1apoA4 ARG 86 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1apoA4 ARG 86 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 1apoA4 ARG 86 HD2 0.02 0.01 0.00 -0.04 3.22 3.20 1apoA4 ARG 86 HD3 0.02 0.03 0.01 -0.04 3.22 3.23