============================================================================= 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 2.160 6.706 -3.415 -99.200 -91.000 HIS 16 0.900 5.167 -2.390 -3.787 -99.200 -91.000 TYR 24 0.840 -4.628 -1.373 -4.062 -99.200 -91.000 PHE 32 1.000 5.683 2.955 8.224 -99.200 -91.000 PHE 39 1.000 -3.388 1.533 12.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA2 LYS 45 HA 0.00 -0.10 0.17 -0.75 4.32 3.65 1apoA2 LYS 45 HB2 0.00 0.02 0.07 -0.04 1.87 1.93 1apoA2 LYS 45 HB3 0.01 -0.07 -0.08 -0.04 1.79 1.61 1apoA2 LYS 45 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1apoA2 LYS 45 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1apoA2 LYS 45 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 1apoA2 LYS 45 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1apoA2 LYS 45 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1apoA2 LYS 45 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1apoA2 ASP 46 H 0.01 -0.06 0.09 -0.55 8.40 7.89 1apoA2 ASP 46 HA 0.01 0.29 1.04 -0.75 4.63 5.22 1apoA2 ASP 46 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 1apoA2 ASP 46 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1apoA2 GLY 47 H 0.01 -0.04 -0.01 -0.55 8.43 7.85 1apoA2 GLY 47 HA2 0.02 0.09 0.30 -0.51 4.01 3.92 1apoA2 GLY 47 HA3 0.02 0.15 0.51 -0.51 4.01 4.19 1apoA2 ASP 48 H 0.02 0.25 0.04 -0.55 8.40 8.16 1apoA2 ASP 48 HA 0.01 0.19 1.00 -0.75 4.63 5.07 1apoA2 ASP 48 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1apoA2 ASP 48 HB3 -0.00 0.02 0.16 -0.04 2.70 2.83 1apoA2 GLN 49 H 0.05 0.24 -0.53 -0.55 8.47 7.68 1apoA2 GLN 49 HA 0.16 0.18 0.35 -0.75 4.36 4.29 1apoA2 GLN 49 HB2 0.15 -0.03 -0.14 -0.04 2.15 2.08 1apoA2 GLN 49 HB3 0.43 -0.16 -0.01 -0.04 2.02 2.23 1apoA2 GLN 49 HG2 0.09 0.21 -0.29 -0.04 2.40 2.37 1apoA2 GLN 49 HG3 0.10 0.04 -0.05 -0.04 2.39 2.44 1apoA2 GLN 49 HE21 0.04 0.10 -0.04 -0.04 6.97 7.02 1apoA2 GLN 49 HE22 0.03 0.08 -0.03 -0.04 7.69 7.74 1apoA2 CYS 50 H -0.00 0.09 -0.08 -0.55 8.50 7.96 1apoA2 CYS 50 HA -0.18 0.19 0.52 -0.75 4.58 4.35 1apoA2 CYS 50 HB2 -0.02 0.01 -0.24 -0.04 2.97 2.68 1apoA2 CYS 50 HB3 -0.01 0.00 0.01 -0.04 2.97 2.93 1apoA2 GLU 51 H -0.03 0.09 -0.15 -0.55 8.60 7.96 1apoA2 GLU 51 HA -0.03 0.17 0.27 -0.75 4.29 3.94 1apoA2 GLU 51 HB2 -0.01 0.00 0.13 -0.04 2.09 2.17 1apoA2 GLU 51 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1apoA2 GLU 51 HG2 -0.02 0.04 0.12 -0.04 2.34 2.44 1apoA2 GLU 51 HG3 -0.02 0.02 0.11 -0.04 2.34 2.41 1apoA2 GLY 52 H -0.06 -0.01 -0.63 -0.55 8.43 7.19 1apoA2 GLY 52 HA2 -0.02 0.30 0.98 -0.51 4.01 4.76 1apoA2 GLY 52 HA3 -0.03 0.00 0.18 -0.51 4.01 3.65 1apoA2 HIS 53 H -0.03 0.21 -0.30 -0.55 8.41 7.75 1apoA2 HIS 53 HA -0.14 0.01 0.29 -0.75 4.63 4.03 1apoA2 HIS 53 HB2 -0.08 -0.02 -0.08 -0.04 3.26 3.04 1apoA2 HIS 53 HB3 -0.07 0.20 -0.09 -0.04 3.20 3.19 1apoA2 HIS 53 HD2 -0.06 -0.03 -0.02 -0.04 6.97 6.81 1apoA2 HIS 53 HE1 -0.09 0.07 -0.11 -0.04 7.75 7.56 1apoA2 PRO 54 HA -0.16 0.17 0.25 -0.51 4.44 4.19 1apoA2 PRO 54 HB2 -0.30 -0.00 -0.14 -0.04 2.28 1.80 1apoA2 PRO 54 HB3 -0.24 0.02 -0.07 -0.04 2.02 1.68 1apoA2 PRO 54 HG2 -0.74 0.02 0.01 -0.04 2.03 1.28 1apoA2 PRO 54 HG3 -0.59 0.18 -0.03 -0.04 2.03 1.55 1apoA2 PRO 54 HD2 -0.18 0.11 0.14 -0.04 3.68 3.71 1apoA2 PRO 54 HD3 -0.16 -0.08 -0.07 -0.04 3.65 3.29 1apoA2 CYS 55 H -0.21 0.06 -0.10 -0.55 8.50 7.70 1apoA2 CYS 55 HA -0.11 0.00 0.44 -0.75 4.58 4.16 1apoA2 CYS 55 HB2 -0.11 -0.01 -0.26 -0.04 2.97 2.55 1apoA2 CYS 55 HB3 -0.07 0.15 -0.08 -0.04 2.97 2.94 1apoA2 LEU 56 H -0.11 0.23 0.23 -0.55 8.37 8.17 1apoA2 LEU 56 HA -0.21 0.12 0.42 -0.75 4.35 3.92 1apoA2 LEU 56 HB2 -0.08 -0.01 -0.13 -0.04 1.64 1.37 1apoA2 LEU 56 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.51 1apoA2 LEU 56 HG -0.11 0.08 -0.01 -0.04 1.64 1.55 1apoA2 LEU 56 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 1apoA2 LEU 56 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.74 1apoA2 ASN 57 H -0.12 0.10 0.11 -0.55 8.53 8.08 1apoA2 ASN 57 HA -0.14 -0.00 0.31 -0.75 4.76 4.17 1apoA2 ASN 57 HB2 -0.70 0.01 0.12 -0.04 2.88 2.27 1apoA2 ASN 57 HB3 -0.11 -0.01 -0.01 -0.04 2.79 2.62 1apoA2 ASN 57 HD21 -0.17 -0.12 0.02 -0.04 7.03 6.73 1apoA2 ASN 57 HD22 -0.88 -0.10 0.08 -0.04 7.74 6.80 1apoA2 GLN 58 H -0.08 0.04 -0.17 -0.55 8.47 7.71 1apoA2 GLN 58 HA 0.04 0.01 0.26 -0.75 4.36 3.91 1apoA2 GLN 58 HB2 -0.08 -0.12 -0.27 -0.04 2.15 1.64 1apoA2 GLN 58 HB3 -0.14 0.13 0.01 -0.04 2.02 1.99 1apoA2 GLN 58 HG2 -0.02 0.04 0.13 -0.04 2.40 2.52 1apoA2 GLN 58 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 1apoA2 GLN 58 HE21 -0.01 0.01 0.04 -0.04 6.97 6.96 1apoA2 GLN 58 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1apoA2 GLY 59 H -0.13 0.37 -0.83 -0.55 8.43 7.30 1apoA2 GLY 59 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1apoA2 GLY 59 HA3 -0.05 0.01 0.23 -0.51 4.01 3.69 1apoA2 HIS 60 H 0.07 0.45 0.20 -0.55 8.41 8.58 1apoA2 HIS 60 HA 0.03 0.20 0.94 -0.75 4.63 5.04 1apoA2 HIS 60 HB2 0.02 0.05 0.05 -0.04 3.26 3.35 1apoA2 HIS 60 HB3 0.04 -0.04 0.18 -0.04 3.20 3.33 1apoA2 HIS 60 HD2 0.01 0.08 0.06 -0.04 6.97 7.08 1apoA2 HIS 60 HE1 0.03 -0.05 -0.19 -0.04 7.75 7.50 1apoA2 CYS 61 H -0.98 0.22 0.09 -0.55 8.50 7.29 1apoA2 CYS 61 HA 0.04 0.34 0.99 -0.75 4.58 5.20 1apoA2 CYS 61 HB2 -0.13 0.00 0.02 -0.04 2.97 2.82 1apoA2 CYS 61 HB3 -0.18 -0.02 -0.04 -0.04 2.97 2.69 1apoA2 LYS 62 H 0.22 0.59 0.20 -0.55 8.42 8.88 1apoA2 LYS 62 HA 0.25 0.13 0.90 -0.75 4.32 4.85 1apoA2 LYS 62 HB2 0.21 -0.00 0.07 -0.04 1.87 2.11 1apoA2 LYS 62 HB3 0.14 -0.03 0.16 -0.04 1.79 2.02 1apoA2 LYS 62 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.40 1apoA2 LYS 62 HG3 0.09 0.22 -0.24 -0.04 1.46 1.49 1apoA2 LYS 62 HD2 0.14 -0.02 0.10 -0.04 1.69 1.87 1apoA2 LYS 62 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1apoA2 LYS 62 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1apoA2 LYS 62 HE3 0.05 0.08 0.04 -0.04 2.99 3.12 1apoA2 ASP 63 H 0.10 0.17 0.16 -0.55 8.40 8.29 1apoA2 ASP 63 HA 0.13 0.02 0.39 -0.75 4.63 4.42 1apoA2 ASP 63 HB2 0.06 -0.03 0.01 -0.04 2.71 2.71 1apoA2 ASP 63 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 1apoA2 GLY 64 H 0.07 0.21 -0.08 -0.55 8.43 8.07 1apoA2 GLY 64 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1apoA2 GLY 64 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 1apoA2 ILE 65 H 0.01 0.13 0.08 -0.55 8.25 7.92 1apoA2 ILE 65 HA 0.00 0.09 0.50 -0.75 4.18 4.03 1apoA2 ILE 65 HB -0.03 0.23 0.16 -0.04 1.89 2.21 1apoA2 ILE 65 HG12 -0.00 0.01 0.07 -0.04 1.49 1.52 1apoA2 ILE 65 HG13 -0.00 -0.03 0.09 -0.04 1.21 1.23 1apoA2 ILE 65 HG23 -0.01 -0.03 0.15 -0.04 0.93 1.00 1apoA2 ILE 65 HD13 -0.02 0.02 0.04 -0.04 0.88 0.88 1apoA2 GLY 66 H -0.00 0.13 0.15 -0.55 8.43 8.17 1apoA2 GLY 66 HA2 0.02 0.10 0.44 -0.51 4.01 4.06 1apoA2 GLY 66 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1apoA2 ASP 67 H -0.03 -0.04 -0.54 -0.55 8.40 7.24 1apoA2 ASP 67 HA -0.06 0.14 0.92 -0.75 4.63 4.88 1apoA2 ASP 67 HB2 -0.12 -0.06 0.07 -0.04 2.71 2.56 1apoA2 ASP 67 HB3 -0.30 0.11 0.00 -0.04 2.70 2.47 1apoA2 TYR 68 H -0.13 0.08 0.02 -0.55 8.29 7.72 1apoA2 TYR 68 HA 0.02 0.08 0.42 -0.75 4.56 4.32 1apoA2 TYR 68 HB2 0.01 -0.04 -0.13 -0.04 3.06 2.86 1apoA2 TYR 68 HB3 0.01 -0.13 -0.16 -0.04 2.98 2.66 1apoA2 TYR 68 HD2 0.00 -0.08 -0.19 -0.04 7.15 6.85 1apoA2 TYR 68 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 1apoA2 THR 69 H 0.24 0.37 0.18 -0.55 8.28 8.53 1apoA2 THR 69 HA -0.13 0.17 0.81 -0.75 4.39 4.49 1apoA2 THR 69 HB 0.06 0.02 -0.14 -0.04 4.32 4.21 1apoA2 THR 69 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1apoA2 CYS 70 H 0.10 0.15 0.08 -0.55 8.50 8.29 1apoA2 CYS 70 HA 0.18 0.31 0.79 -0.75 4.58 5.10 1apoA2 CYS 70 HB2 0.15 -0.05 0.26 -0.04 2.97 3.28 1apoA2 CYS 70 HB3 0.10 0.04 0.00 -0.04 2.97 3.07 1apoA2 THR 71 H 0.18 0.48 0.26 -0.55 8.28 8.66 1apoA2 THR 71 HA 0.10 0.15 1.02 -0.75 4.39 4.90 1apoA2 THR 71 HB 0.20 -0.06 0.13 -0.04 4.32 4.55 1apoA2 THR 71 HG23 0.06 0.03 -0.11 -0.04 1.22 1.15 1apoA2 CYS 72 H 0.10 0.11 0.11 -0.55 8.50 8.28 1apoA2 CYS 72 HA 0.09 0.06 0.29 -0.75 4.58 4.26 1apoA2 CYS 72 HB2 0.15 0.07 0.06 -0.04 2.97 3.21 1apoA2 CYS 72 HB3 0.25 -0.01 -0.09 -0.04 2.97 3.08 1apoA2 ALA 73 H 0.08 0.16 0.11 -0.55 8.40 8.21 1apoA2 ALA 73 HA 0.13 0.10 0.56 -0.75 4.34 4.37 1apoA2 ALA 73 HB3 0.14 0.02 0.09 -0.04 1.41 1.63 1apoA2 GLU 74 H 0.15 0.09 0.12 -0.55 8.60 8.42 1apoA2 GLU 74 HA 0.08 0.04 0.57 -0.75 4.29 4.22 1apoA2 GLU 74 HB2 0.06 0.00 0.14 -0.04 2.09 2.26 1apoA2 GLU 74 HB3 0.08 0.02 0.08 -0.04 1.99 2.12 1apoA2 GLU 74 HG2 -0.01 0.04 -0.17 -0.04 2.34 2.16 1apoA2 GLU 74 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 1apoA2 GLY 75 H -0.03 0.10 0.14 -0.55 8.43 8.09 1apoA2 GLY 75 HA2 -0.22 -0.05 0.10 -0.51 4.01 3.33 1apoA2 GLY 75 HA3 -0.41 0.15 0.52 -0.51 4.01 3.76 1apoA2 PHE 76 H 0.04 0.28 -0.13 -0.55 8.34 7.97 1apoA2 PHE 76 HA 0.09 0.37 0.57 -0.75 4.62 4.90 1apoA2 PHE 76 HB2 0.05 -0.12 0.00 -0.04 3.15 3.04 1apoA2 PHE 76 HB3 0.05 0.15 0.13 -0.04 3.06 3.36 1apoA2 PHE 76 HD2 0.04 0.09 -0.27 -0.04 7.28 7.09 1apoA2 PHE 76 HE2 0.03 -0.08 -0.04 -0.04 7.38 7.25 1apoA2 PHE 76 HZ 0.02 -0.10 -0.02 -0.04 7.32 7.18 1apoA2 GLU 77 H 0.30 0.31 0.02 -0.55 8.60 8.68 1apoA2 GLU 77 HA 0.16 0.30 0.83 -0.75 4.29 4.83 1apoA2 GLU 77 HB2 0.24 -0.07 -0.19 -0.04 2.09 2.02 1apoA2 GLU 77 HB3 0.12 -0.07 0.10 -0.04 1.99 2.09 1apoA2 GLU 77 HG2 0.05 -0.14 -0.66 -0.04 2.34 1.55 1apoA2 GLU 77 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.12 1apoA2 GLY 78 H 0.20 0.19 0.14 -0.55 8.43 8.41 1apoA2 GLY 78 HA2 0.22 0.10 0.45 -0.51 4.01 4.27 1apoA2 GLY 78 HA3 0.15 0.10 0.99 -0.51 4.01 4.74 1apoA2 LYS 79 H 0.06 0.16 0.17 -0.55 8.42 8.24 1apoA2 LYS 79 HA 0.06 0.16 0.36 -0.75 4.32 4.14 1apoA2 LYS 79 HB2 0.04 0.02 0.16 -0.04 1.87 2.05 1apoA2 LYS 79 HB3 0.03 -0.08 0.17 -0.04 1.79 1.87 1apoA2 LYS 79 HG2 0.06 0.02 -0.01 -0.04 1.46 1.49 1apoA2 LYS 79 HG3 0.09 0.05 -0.17 -0.04 1.46 1.38 1apoA2 LYS 79 HD2 0.05 0.02 0.09 -0.04 1.69 1.81 1apoA2 LYS 79 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1apoA2 LYS 79 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1apoA2 LYS 79 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1apoA2 ASN 80 H -0.00 0.03 -0.02 -0.55 8.53 7.99 1apoA2 ASN 80 HA -0.00 0.20 0.49 -0.75 4.76 4.70 1apoA2 ASN 80 HB2 -0.06 -0.15 -0.01 -0.04 2.88 2.63 1apoA2 ASN 80 HB3 -0.06 -0.05 0.06 -0.04 2.79 2.70 1apoA2 ASN 80 HD21 -0.03 0.08 0.02 -0.04 7.03 7.06 1apoA2 ASN 80 HD22 -0.03 -0.19 0.09 -0.04 7.74 7.57 1apoA2 CYS 81 H 0.05 -0.11 -1.00 -0.55 8.50 6.89 1apoA2 CYS 81 HA 0.16 -0.07 0.04 -0.75 4.58 3.96 1apoA2 CYS 81 HB2 -0.01 0.30 0.40 -0.04 2.97 3.62 1apoA2 CYS 81 HB3 0.13 -0.09 0.09 -0.04 2.97 3.07 1apoA2 GLU 82 H -0.05 -0.19 -0.09 -0.55 8.60 7.72 1apoA2 GLU 82 HA -0.05 0.06 0.20 -0.75 4.29 3.75 1apoA2 GLU 82 HB2 -0.25 0.04 -0.01 -0.04 2.09 1.82 1apoA2 GLU 82 HB3 -0.16 -0.03 0.07 -0.04 1.99 1.83 1apoA2 GLU 82 HG2 -0.26 -0.20 0.16 -0.04 2.34 1.99 1apoA2 GLU 82 HG3 -1.01 0.06 -0.07 -0.04 2.34 1.28 1apoA2 PHE 83 H 0.07 0.38 -0.28 -0.55 8.34 7.96 1apoA2 PHE 83 HA 0.04 0.12 0.59 -0.75 4.62 4.62 1apoA2 PHE 83 HB2 0.03 -0.09 -0.05 -0.04 3.15 3.00 1apoA2 PHE 83 HB3 -0.01 -0.16 0.07 -0.04 3.06 2.92 1apoA2 PHE 83 HD2 0.02 -0.02 -0.26 -0.04 7.28 6.98 1apoA2 PHE 83 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1apoA2 PHE 83 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1apoA2 SER 84 H 0.17 0.05 0.16 -0.55 8.46 8.29 1apoA2 SER 84 HA -0.46 0.80 1.00 -0.75 4.49 5.08 1apoA2 SER 84 HB2 0.07 0.07 0.06 -0.04 3.95 4.11 1apoA2 SER 84 HB3 -0.02 -0.15 0.17 -0.04 3.93 3.89 1apoA2 THR 85 H 0.03 -0.01 -0.27 -0.55 8.28 7.48 1apoA2 THR 85 HA -0.09 0.00 0.17 -0.75 4.39 3.71 1apoA2 THR 85 HB -0.09 -0.01 0.14 -0.04 4.32 4.32 1apoA2 THR 85 HG23 -0.09 -0.02 -0.41 -0.04 1.22 0.66 1apoA2 ARG 86 H -0.03 -0.23 -0.95 -0.55 8.46 6.70 1apoA2 ARG 86 HA -0.04 0.15 0.09 -0.75 4.34 3.79 1apoA2 ARG 86 HB2 0.00 0.05 0.03 -0.04 1.90 1.94 1apoA2 ARG 86 HB3 0.02 -0.07 -0.00 -0.04 1.80 1.71 1apoA2 ARG 86 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 1apoA2 ARG 86 HG3 -0.01 0.04 0.03 -0.04 1.67 1.70 1apoA2 ARG 86 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1apoA2 ARG 86 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18