============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 -2.503 -1.646 -8.270 -99.200 -91.000 PHE 15 1.000 -2.343 -2.065 -4.108 -99.200 -91.000 HIS 17 0.900 -8.831 -4.539 -0.118 -99.200 -91.000 HIS 20 0.900 -0.238 -4.498 3.724 -99.200 -91.000 HIS 30 0.900 -10.151 1.492 2.633 -99.200 -91.000 HIS 45 0.900 6.268 5.668 -6.785 -99.200 -91.000 HIS 53 0.900 4.976 -0.088 3.281 -99.200 -91.000 HIS 66 0.900 7.317 -0.912 -7.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA3 ALA 1 HA -0.07 -0.01 0.13 -0.75 4.34 3.63 1l3oA3 ALA 1 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 1l3oA3 ASP 2 H 0.08 0.10 0.03 -0.55 8.40 8.07 1l3oA3 ASP 2 HA 0.15 0.06 0.75 -0.75 4.63 4.83 1l3oA3 ASP 2 HB2 0.04 0.09 -0.09 -0.04 2.71 2.71 1l3oA3 ASP 2 HB3 0.06 0.07 0.09 -0.04 2.70 2.88 1l3oA3 VAL 3 H 0.09 0.17 0.16 -0.55 8.24 8.11 1l3oA3 VAL 3 HA 0.12 -0.10 0.43 -0.75 4.13 3.82 1l3oA3 VAL 3 HB 0.06 0.02 0.24 -0.04 2.12 2.41 1l3oA3 VAL 3 HG13 0.07 0.08 0.03 -0.04 0.97 1.11 1l3oA3 VAL 3 HG23 0.08 -0.03 0.15 -0.04 0.95 1.11 1l3oA3 VAL 4 H 0.16 0.17 0.32 -0.55 8.24 8.33 1l3oA3 VAL 4 HA 0.04 0.11 0.67 -0.75 4.13 4.19 1l3oA3 VAL 4 HB 0.16 -0.05 0.01 -0.04 2.12 2.20 1l3oA3 VAL 4 HG13 -0.07 -0.00 -0.06 -0.04 0.97 0.80 1l3oA3 VAL 4 HG23 0.17 0.06 0.01 -0.04 0.95 1.15 1l3oA3 THR 5 H -0.04 0.25 0.19 -0.55 8.28 8.14 1l3oA3 THR 5 HA 0.04 -0.07 0.90 -0.75 4.39 4.51 1l3oA3 THR 5 HB -0.00 0.05 0.09 -0.04 4.32 4.41 1l3oA3 THR 5 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 1l3oA3 TYR 6 H 0.09 0.04 0.13 -0.55 8.29 8.01 1l3oA3 TYR 6 HA -0.18 0.18 0.68 -0.75 4.56 4.49 1l3oA3 TYR 6 HB2 -0.20 -0.04 0.18 -0.04 3.06 2.96 1l3oA3 TYR 6 HB3 -0.11 0.03 0.08 -0.04 2.98 2.93 1l3oA3 TYR 6 HD2 -0.51 -0.08 -0.19 -0.04 7.15 6.32 1l3oA3 TYR 6 HE2 -0.55 0.03 -0.09 -0.04 6.85 6.20 1l3oA3 GLU 7 H -0.11 0.33 0.06 -0.55 8.60 8.33 1l3oA3 GLU 7 HA 0.01 0.05 0.41 -0.75 4.29 4.01 1l3oA3 GLU 7 HB2 -0.06 0.02 0.20 -0.04 2.09 2.20 1l3oA3 GLU 7 HB3 -0.02 0.05 0.11 -0.04 1.99 2.10 1l3oA3 GLU 7 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1l3oA3 GLU 7 HG3 -0.06 0.09 -0.03 -0.04 2.34 2.29 1l3oA3 ASN 8 H 0.07 0.46 0.16 -0.55 8.53 8.68 1l3oA3 ASN 8 HA 0.02 0.15 0.55 -0.75 4.76 4.73 1l3oA3 ASN 8 HB2 0.08 -0.09 0.06 -0.04 2.88 2.89 1l3oA3 ASN 8 HB3 0.11 -0.01 -0.10 -0.04 2.79 2.75 1l3oA3 ASN 8 HD21 0.14 0.29 0.14 -0.04 7.03 7.56 1l3oA3 ASN 8 HD22 0.26 0.56 0.03 -0.04 7.74 8.56 1l3oA3 ALA 9 H 0.03 0.13 0.12 -0.55 8.40 8.13 1l3oA3 ALA 9 HA 0.01 0.12 0.25 -0.75 4.34 3.97 1l3oA3 ALA 9 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1l3oA3 ALA 10 H 0.03 0.00 -0.38 -0.55 8.40 7.51 1l3oA3 ALA 10 HA -0.06 0.15 0.54 -0.75 4.34 4.23 1l3oA3 ALA 10 HB3 -0.20 -0.01 0.05 -0.04 1.41 1.21 1l3oA3 GLY 11 H 0.06 0.18 -0.55 -0.55 8.43 7.58 1l3oA3 GLY 11 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 1l3oA3 GLY 11 HA3 0.12 0.37 0.68 -0.51 4.01 4.67 1l3oA3 ASN 12 H 0.08 0.12 0.16 -0.55 8.53 8.33 1l3oA3 ASN 12 HA 0.09 0.22 0.66 -0.75 4.76 4.98 1l3oA3 ASN 12 HB2 0.04 -0.16 -0.07 -0.04 2.88 2.65 1l3oA3 ASN 12 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 1l3oA3 ASN 12 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.89 1l3oA3 ASN 12 HD22 0.03 0.05 -0.03 -0.04 7.74 7.74 1l3oA3 VAL 13 H 0.04 0.01 0.21 -0.55 8.24 7.95 1l3oA3 VAL 13 HA -0.05 0.50 0.54 -0.75 4.13 4.37 1l3oA3 VAL 13 HB -0.34 0.04 -0.15 -0.04 2.12 1.63 1l3oA3 VAL 13 HG13 0.03 -0.06 0.03 -0.04 0.97 0.93 1l3oA3 VAL 13 HG23 -0.07 0.04 -0.20 -0.04 0.95 0.69 1l3oA3 THR 14 H 0.07 -0.28 0.11 -0.55 8.28 7.64 1l3oA3 THR 14 HA 0.10 -0.05 0.55 -0.75 4.39 4.24 1l3oA3 THR 14 HB 0.06 0.17 -0.05 -0.04 4.32 4.46 1l3oA3 THR 14 HG23 0.09 0.04 -0.07 -0.04 1.22 1.23 1l3oA3 PHE 15 H 0.25 0.51 0.32 -0.55 8.34 8.87 1l3oA3 PHE 15 HA -0.17 0.16 0.72 -0.75 4.62 4.57 1l3oA3 PHE 15 HB2 0.00 0.02 -0.01 -0.04 3.15 3.13 1l3oA3 PHE 15 HB3 -0.16 0.00 -0.14 -0.04 3.06 2.72 1l3oA3 PHE 15 HD2 -0.12 -0.00 -0.17 -0.04 7.28 6.95 1l3oA3 PHE 15 HE2 -0.35 0.02 -0.07 -0.04 7.38 6.94 1l3oA3 PHE 15 HZ -0.59 -0.05 -0.06 -0.04 7.32 6.58 1l3oA3 ASP 16 H -0.27 0.32 0.08 -0.55 8.40 7.99 1l3oA3 ASP 16 HA 0.09 0.04 0.43 -0.75 4.63 4.43 1l3oA3 ASP 16 HB2 0.25 -0.02 0.01 -0.04 2.71 2.91 1l3oA3 ASP 16 HB3 0.13 -0.28 -0.05 -0.04 2.70 2.46 1l3oA3 HIS 17 H 0.12 0.07 -0.24 -0.55 8.41 7.81 1l3oA3 HIS 17 HA 0.05 0.23 0.69 -0.75 4.63 4.84 1l3oA3 HIS 17 HB2 0.08 0.04 -0.15 -0.04 3.26 3.19 1l3oA3 HIS 17 HB3 0.06 0.18 -0.03 -0.04 3.20 3.37 1l3oA3 HIS 17 HD2 0.10 -0.06 0.01 -0.04 6.97 6.98 1l3oA3 HIS 17 HE1 0.15 -0.06 -0.04 -0.04 7.75 7.75 1l3oA3 LYS 18 H 0.16 -0.03 -0.03 -0.55 8.42 7.97 1l3oA3 LYS 18 HA 0.11 0.19 0.18 -0.75 4.32 4.05 1l3oA3 LYS 18 HB2 0.09 -0.02 0.19 -0.04 1.87 2.09 1l3oA3 LYS 18 HB3 0.08 -0.08 0.19 -0.04 1.79 1.94 1l3oA3 LYS 18 HG2 0.06 0.03 -0.10 -0.04 1.46 1.40 1l3oA3 LYS 18 HG3 0.06 0.07 0.03 -0.04 1.46 1.58 1l3oA3 LYS 18 HD2 0.05 -0.05 0.05 -0.04 1.69 1.70 1l3oA3 LYS 18 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1l3oA3 LYS 18 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1l3oA3 LYS 18 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1l3oA3 ALA 19 H 0.10 0.07 0.01 -0.55 8.40 8.02 1l3oA3 ALA 19 HA 0.05 0.09 0.16 -0.75 4.34 3.88 1l3oA3 ALA 19 HB3 0.07 0.04 0.07 -0.04 1.41 1.54 1l3oA3 HIS 20 H 0.22 0.00 -0.26 -0.55 8.41 7.83 1l3oA3 HIS 20 HA -0.01 0.06 0.48 -0.75 4.63 4.40 1l3oA3 HIS 20 HB2 -0.05 0.16 0.01 -0.04 3.26 3.35 1l3oA3 HIS 20 HB3 -0.04 0.04 -0.01 -0.04 3.20 3.15 1l3oA3 HIS 20 HD2 -0.04 0.02 0.01 -0.04 6.97 6.92 1l3oA3 HIS 20 HE1 0.01 0.10 0.00 -0.04 7.75 7.82 1l3oA3 ALA 21 H 0.12 0.43 -0.30 -0.55 8.40 8.10 1l3oA3 ALA 21 HA 0.08 0.04 0.55 -0.75 4.34 4.25 1l3oA3 ALA 21 HB3 0.11 -0.02 0.02 -0.04 1.41 1.48 1l3oA3 GLU 22 H 0.06 0.59 -0.03 -0.55 8.60 8.67 1l3oA3 GLU 22 HA 0.03 -0.00 0.32 -0.75 4.29 3.88 1l3oA3 GLU 22 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 1l3oA3 GLU 22 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 1l3oA3 GLU 22 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.29 1l3oA3 GLU 22 HG3 0.05 -0.01 -0.25 -0.04 2.34 2.09 1l3oA3 LYS 23 H 0.01 0.44 -0.15 -0.55 8.42 8.17 1l3oA3 LYS 23 HA -0.01 0.07 0.66 -0.75 4.32 4.29 1l3oA3 LYS 23 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 1l3oA3 LYS 23 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.67 1l3oA3 LYS 23 HG2 -0.03 0.02 0.07 -0.04 1.46 1.47 1l3oA3 LYS 23 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.37 1l3oA3 LYS 23 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 1l3oA3 LYS 23 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1l3oA3 LYS 23 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1l3oA3 LYS 23 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1l3oA3 LEU 24 H 0.02 0.55 0.02 -0.55 8.37 8.42 1l3oA3 LEU 24 HA -0.00 0.06 0.66 -0.75 4.35 4.32 1l3oA3 LEU 24 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 1l3oA3 LEU 24 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 1l3oA3 LEU 24 HG -0.03 0.01 0.06 -0.04 1.64 1.64 1l3oA3 LEU 24 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 1l3oA3 LEU 24 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1l3oA3 GLY 25 H 0.05 0.31 0.30 -0.55 8.43 8.54 1l3oA3 GLY 25 HA2 0.04 0.17 0.32 -0.51 4.01 4.03 1l3oA3 GLY 25 HA3 0.04 -0.01 0.69 -0.51 4.01 4.21 1l3oA3 CYS 26 H 0.05 0.10 0.18 -0.55 8.50 8.28 1l3oA3 CYS 26 HA 0.17 0.22 0.80 -0.75 4.58 5.02 1l3oA3 CYS 26 HB2 0.04 -0.05 0.14 -0.04 2.97 3.05 1l3oA3 CYS 26 HB3 0.05 0.07 0.05 -0.04 2.97 3.11 1l3oA3 ASP 27 H 0.05 0.05 0.14 -0.55 8.40 8.10 1l3oA3 ASP 27 HA 0.06 0.29 0.50 -0.75 4.63 4.73 1l3oA3 ASP 27 HB2 0.03 0.01 0.10 -0.04 2.71 2.82 1l3oA3 ASP 27 HB3 0.03 0.07 0.08 -0.04 2.70 2.84 1l3oA3 ALA 28 H 0.04 0.01 -0.43 -0.55 8.40 7.47 1l3oA3 ALA 28 HA 0.01 0.05 0.21 -0.75 4.34 3.86 1l3oA3 ALA 28 HB3 0.03 0.08 -0.30 -0.04 1.41 1.18 1l3oA3 CYS 29 H 0.06 0.53 -0.53 -0.55 8.50 8.01 1l3oA3 CYS 29 HA -0.09 0.07 0.76 -0.75 4.58 4.56 1l3oA3 CYS 29 HB2 -0.09 0.10 0.01 -0.04 2.97 2.95 1l3oA3 CYS 29 HB3 -0.37 -0.09 0.07 -0.04 2.97 2.54 1l3oA3 HIS 30 H 0.12 0.39 0.04 -0.55 8.41 8.41 1l3oA3 HIS 30 HA 0.01 0.06 0.80 -0.75 4.63 4.74 1l3oA3 HIS 30 HB2 0.02 -0.03 -0.16 -0.04 3.26 3.06 1l3oA3 HIS 30 HB3 0.02 0.18 -0.18 -0.04 3.20 3.18 1l3oA3 HIS 30 HD2 0.06 0.01 -0.04 -0.04 6.97 6.96 1l3oA3 HIS 30 HE1 0.09 -0.06 -0.24 -0.04 7.75 7.50 1l3oA3 GLU 31 H 0.08 0.15 0.06 -0.55 8.60 8.35 1l3oA3 GLU 31 HA 0.04 0.07 0.49 -0.75 4.29 4.14 1l3oA3 GLU 31 HB2 0.04 0.00 0.18 -0.04 2.09 2.27 1l3oA3 GLU 31 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 1l3oA3 GLU 31 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1l3oA3 GLU 31 HG3 0.03 0.00 -0.00 -0.04 2.34 2.33 1l3oA3 GLY 32 H 0.05 0.58 0.18 -0.55 8.43 8.69 1l3oA3 GLY 32 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 1l3oA3 GLY 32 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 1l3oA3 THR 33 H -0.01 0.07 0.08 -0.55 8.28 7.87 1l3oA3 THR 33 HA -0.04 0.03 0.31 -0.75 4.39 3.93 1l3oA3 THR 33 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1l3oA3 THR 33 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1l3oA3 PRO 34 HA -0.22 0.15 0.20 -0.51 4.44 4.07 1l3oA3 PRO 34 HB2 -0.93 0.03 0.09 -0.04 2.28 1.43 1l3oA3 PRO 34 HB3 -0.85 0.03 -0.05 -0.04 2.02 1.11 1l3oA3 PRO 34 HG2 -0.18 0.05 0.04 -0.04 2.03 1.90 1l3oA3 PRO 34 HG3 -0.20 -0.02 -0.01 -0.04 2.03 1.77 1l3oA3 PRO 34 HD2 -0.09 0.06 0.02 -0.04 3.68 3.63 1l3oA3 PRO 34 HD3 -0.11 0.05 -0.23 -0.04 3.65 3.31 1l3oA3 ALA 35 H -0.00 0.64 0.40 -0.55 8.40 8.89 1l3oA3 ALA 35 HA -0.01 0.04 0.29 -0.75 4.34 3.91 1l3oA3 ALA 35 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 1l3oA3 LYS 36 H 0.11 0.26 0.01 -0.55 8.42 8.25 1l3oA3 LYS 36 HA 0.17 0.08 0.25 -0.75 4.32 4.06 1l3oA3 LYS 36 HB2 0.09 -0.07 0.13 -0.04 1.87 1.98 1l3oA3 LYS 36 HB3 0.07 0.26 0.26 -0.04 1.79 2.34 1l3oA3 LYS 36 HG2 0.06 -0.03 -0.31 -0.04 1.46 1.14 1l3oA3 LYS 36 HG3 0.06 -0.03 -0.17 -0.04 1.46 1.28 1l3oA3 LYS 36 HD2 0.04 0.05 -0.13 -0.04 1.69 1.61 1l3oA3 LYS 36 HD3 0.04 -0.06 -0.45 -0.04 1.68 1.17 1l3oA3 LYS 36 HE2 0.02 0.01 -0.08 -0.04 2.99 2.91 1l3oA3 LYS 36 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 1l3oA3 ILE 37 H 0.12 0.27 0.13 -0.55 8.25 8.22 1l3oA3 ILE 37 HA 0.05 0.11 0.51 -0.75 4.18 4.10 1l3oA3 ILE 37 HB 0.01 -0.04 0.01 -0.04 1.89 1.82 1l3oA3 ILE 37 HG12 0.03 0.12 0.07 -0.04 1.49 1.66 1l3oA3 ILE 37 HG13 0.05 -0.09 -0.50 -0.04 1.21 0.63 1l3oA3 ILE 37 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.77 1l3oA3 ILE 37 HD13 -0.42 0.01 -0.01 -0.04 0.88 0.42 1l3oA3 ALA 38 H 0.03 0.19 0.07 -0.55 8.40 8.15 1l3oA3 ALA 38 HA 0.06 0.10 0.69 -0.75 4.34 4.43 1l3oA3 ALA 38 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1l3oA3 ILE 39 H 0.10 0.26 0.23 -0.55 8.25 8.28 1l3oA3 ILE 39 HA 0.03 0.03 0.68 -0.75 4.18 4.15 1l3oA3 ILE 39 HB 0.20 0.03 0.12 -0.04 1.89 2.20 1l3oA3 ILE 39 HG12 0.14 0.17 -0.14 -0.04 1.49 1.62 1l3oA3 ILE 39 HG13 0.31 0.02 -0.04 -0.04 1.21 1.46 1l3oA3 ILE 39 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.61 1l3oA3 ILE 39 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.63 1l3oA3 ASP 40 H -0.00 0.19 0.34 -0.55 8.40 8.38 1l3oA3 ASP 40 HA 0.02 0.16 0.37 -0.75 4.63 4.42 1l3oA3 ASP 40 HB2 0.02 0.30 0.21 -0.04 2.71 3.20 1l3oA3 ASP 40 HB3 0.01 -0.02 -0.15 -0.04 2.70 2.50 1l3oA3 LYS 41 H -0.07 0.25 0.16 -0.55 8.42 8.20 1l3oA3 LYS 41 HA -0.37 0.07 0.50 -0.75 4.32 3.77 1l3oA3 LYS 41 HB2 -0.20 0.10 0.10 -0.04 1.87 1.84 1l3oA3 LYS 41 HB3 -0.39 0.05 0.12 -0.04 1.79 1.53 1l3oA3 LYS 41 HG2 -0.06 -0.09 0.07 -0.04 1.46 1.34 1l3oA3 LYS 41 HG3 -0.05 0.09 -0.00 -0.04 1.46 1.45 1l3oA3 LYS 41 HD2 -0.07 0.06 0.04 -0.04 1.69 1.68 1l3oA3 LYS 41 HD3 -0.08 -0.09 0.10 -0.04 1.68 1.56 1l3oA3 LYS 41 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.96 1l3oA3 LYS 41 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 1l3oA3 LYS 42 H -0.03 0.00 -0.36 -0.55 8.42 7.48 1l3oA3 LYS 42 HA 0.01 0.22 0.69 -0.75 4.32 4.48 1l3oA3 LYS 42 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 1l3oA3 LYS 42 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1l3oA3 LYS 42 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 1l3oA3 LYS 42 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 1l3oA3 LYS 42 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1l3oA3 LYS 42 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1l3oA3 LYS 42 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1l3oA3 LYS 42 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1l3oA3 SER 43 H -0.01 0.21 -0.21 -0.55 8.46 7.90 1l3oA3 SER 43 HA 0.01 0.20 0.88 -0.75 4.49 4.82 1l3oA3 SER 43 HB2 -0.00 -0.26 0.36 -0.04 3.95 4.00 1l3oA3 SER 43 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 1l3oA3 ALA 44 H -0.02 0.42 0.34 -0.55 8.40 8.60 1l3oA3 ALA 44 HA -0.05 0.18 0.23 -0.75 4.34 3.96 1l3oA3 ALA 44 HB3 -0.03 -0.03 0.00 -0.04 1.41 1.32 1l3oA3 HIS 45 H 0.11 -0.01 -0.33 -0.55 8.41 7.64 1l3oA3 HIS 45 HA -0.01 0.15 0.56 -0.75 4.63 4.58 1l3oA3 HIS 45 HB2 0.01 0.14 0.08 -0.04 3.26 3.45 1l3oA3 HIS 45 HB3 0.01 0.05 -0.01 -0.04 3.20 3.20 1l3oA3 HIS 45 HD2 0.02 0.01 -0.27 -0.04 6.97 6.68 1l3oA3 HIS 45 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 1l3oA3 LYS 46 H 0.07 0.17 -0.39 -0.55 8.42 7.71 1l3oA3 LYS 46 HA 0.03 0.11 0.61 -0.75 4.32 4.31 1l3oA3 LYS 46 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1l3oA3 LYS 46 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 1l3oA3 LYS 46 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 1l3oA3 LYS 46 HG3 0.04 -0.01 -0.06 -0.04 1.46 1.38 1l3oA3 LYS 46 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 1l3oA3 LYS 46 HD3 0.02 0.16 0.16 -0.04 1.68 1.97 1l3oA3 LYS 46 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1l3oA3 LYS 46 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1l3oA3 ASP 47 H 0.01 0.45 0.10 -0.55 8.40 8.40 1l3oA3 ASP 47 HA -0.00 0.11 0.78 -0.75 4.63 4.77 1l3oA3 ASP 47 HB2 0.00 0.06 -0.32 -0.04 2.71 2.42 1l3oA3 ASP 47 HB3 -0.00 -0.06 0.08 -0.04 2.70 2.67 1l3oA3 ALA 48 H -0.02 0.10 0.10 -0.55 8.40 8.04 1l3oA3 ALA 48 HA -0.07 0.09 0.49 -0.75 4.34 4.10 1l3oA3 ALA 48 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 1l3oA3 CYS 49 H -0.12 0.16 0.12 -0.55 8.50 8.11 1l3oA3 CYS 49 HA -0.11 0.02 0.40 -0.75 4.58 4.12 1l3oA3 CYS 49 HB2 -0.15 0.25 0.34 -0.04 2.97 3.36 1l3oA3 CYS 49 HB3 -0.29 0.05 0.04 -0.04 2.97 2.73 1l3oA3 LYS 50 H -0.05 0.70 -0.17 -0.55 8.42 8.34 1l3oA3 LYS 50 HA 0.00 0.04 0.11 -0.75 4.32 3.72 1l3oA3 LYS 50 HB2 -0.00 -0.04 -0.51 -0.04 1.87 1.27 1l3oA3 LYS 50 HB3 -0.00 0.11 -0.37 -0.04 1.79 1.48 1l3oA3 LYS 50 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 1l3oA3 LYS 50 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 1l3oA3 LYS 50 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.50 1l3oA3 LYS 50 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 1l3oA3 LYS 50 HE2 0.03 -0.07 -0.15 -0.04 2.99 2.77 1l3oA3 LYS 50 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.88 1l3oA3 THR 51 H 0.00 0.47 -0.06 -0.55 8.28 8.14 1l3oA3 THR 51 HA 0.01 0.05 0.17 -0.75 4.39 3.87 1l3oA3 THR 51 HB -0.00 0.03 0.07 -0.04 4.32 4.38 1l3oA3 THR 51 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1l3oA3 CYS 52 H 0.03 0.20 -0.40 -0.55 8.50 7.77 1l3oA3 CYS 52 HA -0.02 0.03 0.63 -0.75 4.58 4.46 1l3oA3 CYS 52 HB2 0.00 -0.03 0.10 -0.04 2.97 3.00 1l3oA3 CYS 52 HB3 0.06 0.12 0.14 -0.04 2.97 3.25 1l3oA3 HIS 53 H 0.18 0.39 -0.07 -0.55 8.41 8.36 1l3oA3 HIS 53 HA -0.02 -0.06 0.27 -0.75 4.63 4.07 1l3oA3 HIS 53 HB2 -0.03 0.07 0.06 -0.04 3.26 3.32 1l3oA3 HIS 53 HB3 -0.02 0.04 0.17 -0.04 3.20 3.34 1l3oA3 HIS 53 HD2 -0.02 0.10 0.03 -0.04 6.97 7.03 1l3oA3 HIS 53 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 1l3oA3 LYS 54 H 0.00 0.37 -0.85 -0.55 8.42 7.39 1l3oA3 LYS 54 HA 0.01 0.06 0.64 -0.75 4.32 4.28 1l3oA3 LYS 54 HB2 0.00 0.15 0.10 -0.04 1.87 2.09 1l3oA3 LYS 54 HB3 0.00 -0.11 0.01 -0.04 1.79 1.65 1l3oA3 LYS 54 HG2 0.01 0.06 -0.14 -0.04 1.46 1.35 1l3oA3 LYS 54 HG3 0.02 0.21 -0.62 -0.04 1.46 1.03 1l3oA3 LYS 54 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1l3oA3 LYS 54 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.53 1l3oA3 LYS 54 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1l3oA3 LYS 54 HE3 0.01 -0.02 -0.38 -0.04 2.99 2.56 1l3oA3 SER 55 H -0.02 0.34 0.16 -0.55 8.46 8.40 1l3oA3 SER 55 HA -0.02 0.04 0.53 -0.75 4.49 4.29 1l3oA3 SER 55 HB2 -0.01 0.01 0.19 -0.04 3.95 4.09 1l3oA3 SER 55 HB3 -0.03 0.04 0.30 -0.04 3.93 4.20 1l3oA3 ASN 56 H -0.02 0.87 -0.05 -0.55 8.53 8.78 1l3oA3 ASN 56 HA -0.03 0.02 0.36 -0.75 4.76 4.35 1l3oA3 ASN 56 HB2 -0.06 -0.12 0.03 -0.04 2.88 2.69 1l3oA3 ASN 56 HB3 -0.08 0.21 -0.18 -0.04 2.79 2.70 1l3oA3 ASN 56 HD21 -0.08 0.21 -0.36 -0.04 7.03 6.77 1l3oA3 ASN 56 HD22 -0.05 0.05 -0.47 -0.04 7.74 7.23 1l3oA3 ASN 57 H -0.03 0.14 -0.00 -0.55 8.53 8.10 1l3oA3 ASN 57 HA -0.01 0.22 0.70 -0.75 4.76 4.92 1l3oA3 ASN 57 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.94 1l3oA3 ASN 57 HB3 -0.01 0.00 0.19 -0.04 2.79 2.93 1l3oA3 ASN 57 HD21 -0.01 0.53 -0.19 -0.04 7.03 7.32 1l3oA3 ASN 57 HD22 -0.01 -0.04 -0.09 -0.04 7.74 7.56 1l3oA3 GLY 58 H -0.02 0.15 -0.35 -0.55 8.43 7.67 1l3oA3 GLY 58 HA2 -0.01 0.15 0.73 -0.51 4.01 4.38 1l3oA3 GLY 58 HA3 -0.02 0.05 0.28 -0.51 4.01 3.82 1l3oA3 PRO 59 HA 0.04 -0.02 0.39 -0.51 4.44 4.34 1l3oA3 PRO 59 HB2 0.09 0.16 0.10 -0.04 2.28 2.60 1l3oA3 PRO 59 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 1l3oA3 PRO 59 HG2 0.17 0.06 0.09 -0.04 2.03 2.31 1l3oA3 PRO 59 HG3 0.07 0.05 0.09 -0.04 2.03 2.19 1l3oA3 PRO 59 HD2 -0.02 0.07 0.09 -0.04 3.68 3.78 1l3oA3 PRO 59 HD3 0.01 0.10 0.14 -0.04 3.65 3.85 1l3oA3 THR 60 H 0.03 0.42 0.42 -0.55 8.28 8.59 1l3oA3 THR 60 HA 0.04 0.26 0.60 -0.75 4.39 4.54 1l3oA3 THR 60 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 1l3oA3 THR 60 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1l3oA3 LYS 61 H 0.02 0.04 0.13 -0.55 8.42 8.05 1l3oA3 LYS 61 HA 0.00 0.06 0.43 -0.75 4.32 4.05 1l3oA3 LYS 61 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 1l3oA3 LYS 61 HB3 0.01 -0.10 0.00 -0.04 1.79 1.67 1l3oA3 LYS 61 HG2 0.01 0.03 0.10 -0.04 1.46 1.56 1l3oA3 LYS 61 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1l3oA3 LYS 61 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 1l3oA3 LYS 61 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1l3oA3 LYS 61 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 1l3oA3 LYS 61 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1l3oA3 CYS 62 H 0.00 0.13 0.16 -0.55 8.50 8.25 1l3oA3 CYS 62 HA 0.08 0.13 0.42 -0.75 4.58 4.45 1l3oA3 CYS 62 HB2 0.01 -0.05 0.12 -0.04 2.97 3.02 1l3oA3 CYS 62 HB3 0.01 0.07 0.08 -0.04 2.97 3.09 1l3oA3 GLY 63 H 0.03 0.02 -0.16 -0.55 8.43 7.78 1l3oA3 GLY 63 HA2 0.07 0.37 0.30 -0.51 4.01 4.24 1l3oA3 GLY 63 HA3 0.04 -0.03 0.20 -0.51 4.01 3.70 1l3oA3 GLY 64 H 0.04 0.31 -0.70 -0.55 8.43 7.54 1l3oA3 GLY 64 HA2 0.04 -0.00 0.40 -0.51 4.01 3.94 1l3oA3 GLY 64 HA3 0.04 -0.05 0.11 -0.51 4.01 3.60 1l3oA3 CYS 65 H 0.05 0.38 -0.35 -0.55 8.50 8.02 1l3oA3 CYS 65 HA -0.04 0.16 0.81 -0.75 4.58 4.75 1l3oA3 CYS 65 HB2 -0.04 0.01 0.15 -0.04 2.97 3.05 1l3oA3 CYS 65 HB3 -0.24 -0.13 -0.02 -0.04 2.97 2.54 1l3oA3 HIS 66 H 0.19 0.49 0.16 -0.55 8.41 8.70 1l3oA3 HIS 66 HA 0.04 0.11 0.07 -0.75 4.63 4.10 1l3oA3 HIS 66 HB2 0.03 -0.13 -0.06 -0.04 3.26 3.06 1l3oA3 HIS 66 HB3 0.03 0.17 -0.04 -0.04 3.20 3.33 1l3oA3 HIS 66 HD2 0.04 0.03 0.07 -0.04 6.97 7.06 1l3oA3 HIS 66 HE1 0.07 -0.18 -0.08 -0.04 7.75 7.52 1l3oA3 ILE 67 H 0.10 0.57 0.14 -0.55 8.25 8.51 1l3oA3 ILE 67 HA 0.05 0.08 0.50 -0.75 4.18 4.06 1l3oA3 ILE 67 HB 0.05 -0.19 0.16 -0.04 1.89 1.87 1l3oA3 ILE 67 HG12 0.05 0.24 0.09 -0.04 1.49 1.84 1l3oA3 ILE 67 HG13 0.04 -0.11 0.02 -0.04 1.21 1.11 1l3oA3 ILE 67 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1l3oA3 ILE 67 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 1l3oA3 LYS 68 H 0.04 0.36 0.11 -0.55 8.42 8.38 1l3oA3 LYS 68 HA 0.02 0.10 0.44 -0.75 4.32 4.14 1l3oA3 LYS 68 HB2 0.04 0.18 -0.41 -0.04 1.87 1.63 1l3oA3 LYS 68 HB3 0.04 0.09 -0.08 -0.04 1.79 1.80 1l3oA3 LYS 68 HG2 0.01 -0.09 -0.04 -0.04 1.46 1.30 1l3oA3 LYS 68 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1l3oA3 LYS 68 HD2 -0.01 0.09 -0.03 -0.04 1.69 1.70 1l3oA3 LYS 68 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.57 1l3oA3 LYS 68 HE2 0.01 0.04 0.03 -0.04 2.99 3.02 1l3oA3 LYS 68 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93