============================================================================= 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 -2.850 -1.701 -8.444 -99.200 -91.000 PHE 15 1.000 -2.042 -2.006 -4.464 -99.200 -91.000 HIS 17 0.900 -8.262 -4.428 -0.251 -99.200 -91.000 HIS 20 0.900 0.373 -3.901 5.329 -99.200 -91.000 HIS 30 0.900 -9.952 1.388 2.914 -99.200 -91.000 HIS 45 0.900 5.866 5.773 -6.816 -99.200 -91.000 HIS 53 0.900 5.004 0.728 3.439 -99.200 -91.000 HIS 66 0.900 8.166 -0.590 -7.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA18 ALA 1 HA -0.05 -0.00 0.10 -0.75 4.34 3.64 1l3oA18 ALA 1 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.39 1l3oA18 ASP 2 H 0.05 0.08 0.02 -0.55 8.40 8.00 1l3oA18 ASP 2 HA 0.07 0.16 0.80 -0.75 4.63 4.92 1l3oA18 ASP 2 HB2 0.04 0.00 0.16 -0.04 2.71 2.87 1l3oA18 ASP 2 HB3 0.05 0.01 0.05 -0.04 2.70 2.76 1l3oA18 VAL 3 H 0.08 0.23 0.15 -0.55 8.24 8.15 1l3oA18 VAL 3 HA 0.12 0.14 0.85 -0.75 4.13 4.49 1l3oA18 VAL 3 HB 0.06 0.02 0.13 -0.04 2.12 2.28 1l3oA18 VAL 3 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 1l3oA18 VAL 3 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 1l3oA18 VAL 4 H 0.16 0.68 0.28 -0.55 8.24 8.81 1l3oA18 VAL 4 HA 0.12 0.18 0.87 -0.75 4.13 4.55 1l3oA18 VAL 4 HB 0.11 0.00 0.07 -0.04 2.12 2.27 1l3oA18 VAL 4 HG13 0.12 0.02 -0.00 -0.04 0.97 1.06 1l3oA18 VAL 4 HG23 0.15 0.02 -0.17 -0.04 0.95 0.91 1l3oA18 THR 5 H 0.17 0.30 0.16 -0.55 8.28 8.37 1l3oA18 THR 5 HA 0.25 -0.09 0.91 -0.75 4.39 4.70 1l3oA18 THR 5 HB 0.11 0.07 0.02 -0.04 4.32 4.47 1l3oA18 THR 5 HG23 0.10 -0.01 -0.12 -0.04 1.22 1.15 1l3oA18 TYR 6 H 0.36 -0.02 0.17 -0.55 8.29 8.25 1l3oA18 TYR 6 HA 0.06 0.23 0.74 -0.75 4.56 4.83 1l3oA18 TYR 6 HB2 0.30 -0.11 0.21 -0.04 3.06 3.42 1l3oA18 TYR 6 HB3 0.14 0.05 0.12 -0.04 2.98 3.25 1l3oA18 TYR 6 HD2 0.04 -0.07 -0.30 -0.04 7.15 6.78 1l3oA18 TYR 6 HE2 -0.30 0.11 -0.01 -0.04 6.85 6.61 1l3oA18 GLU 7 H 0.10 0.30 -0.00 -0.55 8.60 8.45 1l3oA18 GLU 7 HA 0.10 -0.01 0.31 -0.75 4.29 3.94 1l3oA18 GLU 7 HB2 0.04 0.07 0.17 -0.04 2.09 2.33 1l3oA18 GLU 7 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 1l3oA18 GLU 7 HG2 0.05 0.06 -0.03 -0.04 2.34 2.38 1l3oA18 GLU 7 HG3 0.09 -0.18 -0.20 -0.04 2.34 2.02 1l3oA18 ASN 8 H 0.13 0.38 0.22 -0.55 8.53 8.71 1l3oA18 ASN 8 HA 0.06 0.12 0.36 -0.75 4.76 4.55 1l3oA18 ASN 8 HB2 0.09 0.02 0.04 -0.04 2.88 2.99 1l3oA18 ASN 8 HB3 0.14 0.01 0.02 -0.04 2.79 2.93 1l3oA18 ASN 8 HD21 0.21 0.28 0.28 -0.04 7.03 7.76 1l3oA18 ASN 8 HD22 0.20 0.53 0.25 -0.04 7.74 8.68 1l3oA18 ALA 9 H 0.07 -0.02 0.07 -0.55 8.40 7.97 1l3oA18 ALA 9 HA 0.03 0.14 0.53 -0.75 4.34 4.28 1l3oA18 ALA 9 HB3 0.02 0.05 -0.08 -0.04 1.41 1.35 1l3oA18 ALA 10 H 0.03 0.05 0.13 -0.55 8.40 8.06 1l3oA18 ALA 10 HA -0.02 0.18 0.45 -0.75 4.34 4.20 1l3oA18 ALA 10 HB3 -0.13 0.01 0.10 -0.04 1.41 1.34 1l3oA18 GLY 11 H 0.06 -0.08 -0.62 -0.55 8.43 7.24 1l3oA18 GLY 11 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 1l3oA18 GLY 11 HA3 0.11 0.33 0.49 -0.51 4.01 4.43 1l3oA18 ASN 12 H 0.07 0.19 0.11 -0.55 8.53 8.36 1l3oA18 ASN 12 HA 0.13 0.29 0.81 -0.75 4.76 5.23 1l3oA18 ASN 12 HB2 0.12 -0.20 -0.15 -0.04 2.88 2.62 1l3oA18 ASN 12 HB3 0.09 -0.00 -0.07 -0.04 2.79 2.77 1l3oA18 ASN 12 HD21 0.05 0.00 0.01 -0.04 7.03 7.05 1l3oA18 ASN 12 HD22 0.04 0.07 -0.02 -0.04 7.74 7.80 1l3oA18 VAL 13 H 0.10 0.06 0.15 -0.55 8.24 8.01 1l3oA18 VAL 13 HA -0.10 0.40 0.32 -0.75 4.13 4.00 1l3oA18 VAL 13 HB -0.19 0.02 -0.15 -0.04 2.12 1.77 1l3oA18 VAL 13 HG13 -0.08 -0.03 0.02 -0.04 0.97 0.84 1l3oA18 VAL 13 HG23 -0.43 0.03 -0.21 -0.04 0.95 0.30 1l3oA18 THR 14 H 0.05 -0.25 0.07 -0.55 8.28 7.61 1l3oA18 THR 14 HA 0.09 0.05 0.51 -0.75 4.39 4.28 1l3oA18 THR 14 HB -0.03 0.24 -0.15 -0.04 4.32 4.33 1l3oA18 THR 14 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.04 1l3oA18 PHE 15 H 0.29 0.57 0.26 -0.55 8.34 8.92 1l3oA18 PHE 15 HA -0.13 0.14 0.64 -0.75 4.62 4.52 1l3oA18 PHE 15 HB2 -0.09 -0.05 0.19 -0.04 3.15 3.15 1l3oA18 PHE 15 HB3 -0.20 0.03 0.01 -0.04 3.06 2.86 1l3oA18 PHE 15 HD2 -0.29 -0.03 -0.08 -0.04 7.28 6.84 1l3oA18 PHE 15 HE2 -0.75 -0.03 -0.06 -0.04 7.38 6.50 1l3oA18 PHE 15 HZ -0.67 0.00 -0.08 -0.04 7.32 6.53 1l3oA18 ASP 16 H -0.05 0.36 0.02 -0.55 8.40 8.18 1l3oA18 ASP 16 HA 0.05 0.07 0.56 -0.75 4.63 4.55 1l3oA18 ASP 16 HB2 -0.08 0.09 0.17 -0.04 2.71 2.85 1l3oA18 ASP 16 HB3 -0.01 -0.17 0.14 -0.04 2.70 2.62 1l3oA18 HIS 17 H 0.16 0.44 0.16 -0.55 8.41 8.62 1l3oA18 HIS 17 HA 0.11 -0.01 0.15 -0.75 4.63 4.12 1l3oA18 HIS 17 HB2 0.09 -0.10 -0.18 -0.04 3.26 3.03 1l3oA18 HIS 17 HB3 0.07 0.23 -0.22 -0.04 3.20 3.24 1l3oA18 HIS 17 HD2 0.11 -0.05 0.04 -0.04 6.97 7.02 1l3oA18 HIS 17 HE1 0.08 -0.04 -0.05 -0.04 7.75 7.70 1l3oA18 LYS 18 H 0.16 0.61 0.07 -0.55 8.42 8.72 1l3oA18 LYS 18 HA 0.10 0.14 0.74 -0.75 4.32 4.55 1l3oA18 LYS 18 HB2 0.08 0.03 0.21 -0.04 1.87 2.14 1l3oA18 LYS 18 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 1l3oA18 LYS 18 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.45 1l3oA18 LYS 18 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 1l3oA18 LYS 18 HD2 0.03 0.05 0.03 -0.04 1.69 1.77 1l3oA18 LYS 18 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1l3oA18 LYS 18 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1l3oA18 LYS 18 HE3 0.01 0.04 -0.03 -0.04 2.99 2.98 1l3oA18 ALA 19 H 0.07 0.11 -0.02 -0.55 8.40 8.01 1l3oA18 ALA 19 HA 0.04 0.06 0.16 -0.75 4.34 3.85 1l3oA18 ALA 19 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1l3oA18 HIS 20 H 0.12 0.53 -0.25 -0.55 8.41 8.27 1l3oA18 HIS 20 HA -0.00 0.11 0.73 -0.75 4.63 4.71 1l3oA18 HIS 20 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 1l3oA18 HIS 20 HB3 -0.01 0.04 0.02 -0.04 3.20 3.21 1l3oA18 HIS 20 HD2 -0.06 -0.03 -0.01 -0.04 6.97 6.83 1l3oA18 HIS 20 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 1l3oA18 ALA 21 H 0.13 0.34 -0.18 -0.55 8.40 8.15 1l3oA18 ALA 21 HA 0.04 -0.18 0.43 -0.75 4.34 3.87 1l3oA18 ALA 21 HB3 0.09 0.05 0.21 -0.04 1.41 1.73 1l3oA18 GLU 22 H 0.07 0.59 -0.24 -0.55 8.60 8.47 1l3oA18 GLU 22 HA 0.04 0.01 0.37 -0.75 4.29 3.95 1l3oA18 GLU 22 HB2 0.04 0.19 0.03 -0.04 2.09 2.31 1l3oA18 GLU 22 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 1l3oA18 GLU 22 HG2 0.05 0.06 -0.31 -0.04 2.34 2.09 1l3oA18 GLU 22 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.22 1l3oA18 LYS 23 H 0.07 0.33 -0.39 -0.55 8.42 7.87 1l3oA18 LYS 23 HA 0.03 0.12 0.81 -0.75 4.32 4.52 1l3oA18 LYS 23 HB2 0.09 0.08 0.19 -0.04 1.87 2.19 1l3oA18 LYS 23 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 1l3oA18 LYS 23 HG2 0.03 0.02 -0.00 -0.04 1.46 1.46 1l3oA18 LYS 23 HG3 0.05 0.01 -0.02 -0.04 1.46 1.46 1l3oA18 LYS 23 HD2 0.07 -0.00 0.04 -0.04 1.69 1.76 1l3oA18 LYS 23 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1l3oA18 LYS 23 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1l3oA18 LYS 23 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1l3oA18 LEU 24 H 0.03 0.60 0.22 -0.55 8.37 8.67 1l3oA18 LEU 24 HA -0.03 0.09 0.23 -0.75 4.35 3.88 1l3oA18 LEU 24 HB2 -0.08 -0.06 -0.18 -0.04 1.64 1.28 1l3oA18 LEU 24 HB3 -0.12 -0.09 -0.04 -0.04 1.64 1.35 1l3oA18 LEU 24 HG -0.17 0.12 0.02 -0.04 1.64 1.57 1l3oA18 LEU 24 HD13 -0.75 -0.02 -0.11 -0.04 0.93 0.01 1l3oA18 LEU 24 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 1l3oA18 GLY 25 H 0.02 0.73 -0.14 -0.55 8.43 8.48 1l3oA18 GLY 25 HA2 0.03 0.08 0.29 -0.51 4.01 3.89 1l3oA18 GLY 25 HA3 0.02 0.08 0.26 -0.51 4.01 3.85 1l3oA18 CYS 26 H 0.04 0.11 -0.14 -0.55 8.50 7.96 1l3oA18 CYS 26 HA 0.13 0.04 0.33 -0.75 4.58 4.32 1l3oA18 CYS 26 HB2 0.08 0.11 0.07 -0.04 2.97 3.19 1l3oA18 CYS 26 HB3 0.18 -0.01 -0.03 -0.04 2.97 3.06 1l3oA18 ASP 27 H 0.05 0.76 0.41 -0.55 8.40 9.07 1l3oA18 ASP 27 HA 0.09 -0.04 0.23 -0.75 4.63 4.16 1l3oA18 ASP 27 HB2 0.02 0.12 0.15 -0.04 2.71 2.97 1l3oA18 ASP 27 HB3 0.03 0.04 0.14 -0.04 2.70 2.86 1l3oA18 ALA 28 H -0.01 0.21 -0.57 -0.55 8.40 7.49 1l3oA18 ALA 28 HA -0.04 0.06 0.54 -0.75 4.34 4.15 1l3oA18 ALA 28 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 1l3oA18 CYS 29 H -0.09 0.58 -0.19 -0.55 8.50 8.25 1l3oA18 CYS 29 HA -0.17 0.08 0.69 -0.75 4.58 4.43 1l3oA18 CYS 29 HB2 -0.40 0.11 0.02 -0.04 2.97 2.67 1l3oA18 CYS 29 HB3 -0.44 -0.08 0.12 -0.04 2.97 2.53 1l3oA18 HIS 30 H 0.01 0.32 -0.08 -0.55 8.41 8.12 1l3oA18 HIS 30 HA 0.01 0.10 0.62 -0.75 4.63 4.60 1l3oA18 HIS 30 HB2 0.02 0.03 -0.37 -0.04 3.26 2.90 1l3oA18 HIS 30 HB3 0.02 -0.06 -0.20 -0.04 3.20 2.91 1l3oA18 HIS 30 HD2 0.07 -0.03 -0.10 -0.04 6.97 6.87 1l3oA18 HIS 30 HE1 0.08 0.10 0.13 -0.04 7.75 8.02 1l3oA18 GLU 31 H 0.10 0.25 -0.13 -0.55 8.60 8.28 1l3oA18 GLU 31 HA 0.04 0.22 0.84 -0.75 4.29 4.64 1l3oA18 GLU 31 HB2 0.03 0.00 0.12 -0.04 2.09 2.21 1l3oA18 GLU 31 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1l3oA18 GLU 31 HG2 0.03 0.14 -0.07 -0.04 2.34 2.40 1l3oA18 GLU 31 HG3 0.04 -0.06 -0.45 -0.04 2.34 1.83 1l3oA18 GLY 32 H 0.04 0.18 -0.16 -0.55 8.43 7.94 1l3oA18 GLY 32 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1l3oA18 GLY 32 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 1l3oA18 THR 33 H -0.00 0.66 -0.01 -0.55 8.28 8.38 1l3oA18 THR 33 HA -0.04 0.16 0.75 -0.75 4.39 4.50 1l3oA18 THR 33 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 1l3oA18 THR 33 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.08 1l3oA18 PRO 34 HA -0.48 0.01 0.49 -0.51 4.44 3.95 1l3oA18 PRO 34 HB2 -0.57 0.05 -0.04 -0.04 2.28 1.67 1l3oA18 PRO 34 HB3 -0.43 -0.02 -0.02 -0.04 2.02 1.51 1l3oA18 PRO 34 HG2 -0.14 0.02 -0.00 -0.04 2.03 1.86 1l3oA18 PRO 34 HG3 -0.11 0.04 0.01 -0.04 2.03 1.93 1l3oA18 PRO 34 HD2 -0.07 0.08 0.23 -0.04 3.68 3.88 1l3oA18 PRO 34 HD3 -0.07 0.26 0.01 -0.04 3.65 3.81 1l3oA18 ALA 35 H -0.38 0.25 0.18 -0.55 8.40 7.90 1l3oA18 ALA 35 HA -0.06 0.11 0.49 -0.75 4.34 4.12 1l3oA18 ALA 35 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.26 1l3oA18 LYS 36 H 0.01 0.16 0.08 -0.55 8.42 8.12 1l3oA18 LYS 36 HA 0.08 0.08 0.56 -0.75 4.32 4.29 1l3oA18 LYS 36 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1l3oA18 LYS 36 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 1l3oA18 LYS 36 HG2 0.01 -0.03 0.17 -0.04 1.46 1.58 1l3oA18 LYS 36 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 1l3oA18 LYS 36 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.71 1l3oA18 LYS 36 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1l3oA18 LYS 36 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1l3oA18 LYS 36 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1l3oA18 ILE 37 H 0.11 0.26 0.25 -0.55 8.25 8.32 1l3oA18 ILE 37 HA 0.05 0.06 0.53 -0.75 4.18 4.06 1l3oA18 ILE 37 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 1l3oA18 ILE 37 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.51 1l3oA18 ILE 37 HG13 0.18 0.15 0.07 -0.04 1.21 1.56 1l3oA18 ILE 37 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 1l3oA18 ILE 37 HD13 0.03 0.02 0.08 -0.04 0.88 0.96 1l3oA18 ALA 38 H 0.03 0.15 0.15 -0.55 8.40 8.18 1l3oA18 ALA 38 HA 0.03 0.08 0.63 -0.75 4.34 4.33 1l3oA18 ALA 38 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1l3oA18 ILE 39 H 0.07 0.27 0.17 -0.55 8.25 8.21 1l3oA18 ILE 39 HA 0.06 0.05 0.84 -0.75 4.18 4.38 1l3oA18 ILE 39 HB 0.17 0.01 0.15 -0.04 1.89 2.17 1l3oA18 ILE 39 HG12 0.04 0.24 -0.18 -0.04 1.49 1.55 1l3oA18 ILE 39 HG13 0.09 -0.00 -0.05 -0.04 1.21 1.20 1l3oA18 ILE 39 HG23 0.20 -0.02 -0.13 -0.04 0.93 0.94 1l3oA18 ILE 39 HD13 0.05 0.03 -0.20 -0.04 0.88 0.72 1l3oA18 ASP 40 H 0.04 0.20 0.19 -0.55 8.40 8.28 1l3oA18 ASP 40 HA 0.09 0.23 0.78 -0.75 4.63 4.97 1l3oA18 ASP 40 HB2 0.03 -0.12 -0.00 -0.04 2.71 2.58 1l3oA18 ASP 40 HB3 0.04 0.07 0.05 -0.04 2.70 2.83 1l3oA18 LYS 41 H 0.07 0.24 0.09 -0.55 8.42 8.27 1l3oA18 LYS 41 HA -0.19 0.09 0.21 -0.75 4.32 3.68 1l3oA18 LYS 41 HB2 0.32 0.09 0.12 -0.04 1.87 2.36 1l3oA18 LYS 41 HB3 0.21 0.02 0.09 -0.04 1.79 2.06 1l3oA18 LYS 41 HG2 0.09 -0.05 0.09 -0.04 1.46 1.54 1l3oA18 LYS 41 HG3 0.09 0.02 -0.09 -0.04 1.46 1.44 1l3oA18 LYS 41 HD2 0.08 0.04 -0.03 -0.04 1.69 1.74 1l3oA18 LYS 41 HD3 0.11 0.01 0.01 -0.04 1.68 1.78 1l3oA18 LYS 41 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1l3oA18 LYS 41 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 1l3oA18 LYS 42 H 0.04 -0.05 -0.88 -0.55 8.42 6.97 1l3oA18 LYS 42 HA 0.08 0.25 0.76 -0.75 4.32 4.65 1l3oA18 LYS 42 HB2 0.04 -0.05 0.08 -0.04 1.87 1.89 1l3oA18 LYS 42 HB3 0.03 0.02 0.07 -0.04 1.79 1.86 1l3oA18 LYS 42 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 1l3oA18 LYS 42 HG3 0.05 0.02 -0.01 -0.04 1.46 1.47 1l3oA18 LYS 42 HD2 0.03 0.04 -0.01 -0.04 1.69 1.70 1l3oA18 LYS 42 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1l3oA18 LYS 42 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1l3oA18 LYS 42 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 1l3oA18 SER 43 H 0.01 0.07 0.13 -0.55 8.46 8.12 1l3oA18 SER 43 HA -0.00 -0.00 0.36 -0.75 4.49 4.10 1l3oA18 SER 43 HB2 0.01 0.05 0.24 -0.04 3.95 4.20 1l3oA18 SER 43 HB3 -0.00 -0.06 0.31 -0.04 3.93 4.14 1l3oA18 ALA 44 H -0.08 0.53 -0.01 -0.55 8.40 8.29 1l3oA18 ALA 44 HA -0.14 0.12 0.27 -0.75 4.34 3.84 1l3oA18 ALA 44 HB3 -0.30 -0.03 -0.16 -0.04 1.41 0.88 1l3oA18 HIS 45 H -0.06 0.35 -0.74 -0.55 8.41 7.42 1l3oA18 HIS 45 HA 0.00 0.14 0.73 -0.75 4.63 4.74 1l3oA18 HIS 45 HB2 0.02 0.15 0.04 -0.04 3.26 3.43 1l3oA18 HIS 45 HB3 0.02 -0.03 0.16 -0.04 3.20 3.32 1l3oA18 HIS 45 HD2 0.05 0.09 -0.06 -0.04 6.97 7.01 1l3oA18 HIS 45 HE1 0.09 -0.09 -0.00 -0.04 7.75 7.71 1l3oA18 LYS 46 H 0.02 0.42 -0.14 -0.55 8.42 8.16 1l3oA18 LYS 46 HA 0.04 0.18 0.82 -0.75 4.32 4.60 1l3oA18 LYS 46 HB2 0.02 -0.14 0.15 -0.04 1.87 1.85 1l3oA18 LYS 46 HB3 0.02 -0.02 0.05 -0.04 1.79 1.79 1l3oA18 LYS 46 HG2 0.06 0.10 -0.37 -0.04 1.46 1.21 1l3oA18 LYS 46 HG3 0.04 -0.15 -0.21 -0.04 1.46 1.10 1l3oA18 LYS 46 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.62 1l3oA18 LYS 46 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1l3oA18 LYS 46 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1l3oA18 LYS 46 HE3 0.03 0.12 0.04 -0.04 2.99 3.15 1l3oA18 ASP 47 H -0.01 0.07 0.18 -0.55 8.40 8.10 1l3oA18 ASP 47 HA -0.01 0.19 0.71 -0.75 4.63 4.77 1l3oA18 ASP 47 HB2 -0.00 0.04 0.03 -0.04 2.71 2.73 1l3oA18 ASP 47 HB3 -0.01 -0.10 0.18 -0.04 2.70 2.73 1l3oA18 ALA 48 H -0.03 0.03 0.12 -0.55 8.40 7.98 1l3oA18 ALA 48 HA -0.07 0.04 0.25 -0.75 4.34 3.81 1l3oA18 ALA 48 HB3 -0.04 0.00 -0.03 -0.04 1.41 1.30 1l3oA18 CYS 49 H -0.13 0.16 0.11 -0.55 8.50 8.10 1l3oA18 CYS 49 HA -0.27 0.03 0.41 -0.75 4.58 3.99 1l3oA18 CYS 49 HB2 -0.28 0.18 0.11 -0.04 2.97 2.94 1l3oA18 CYS 49 HB3 -0.49 0.02 0.03 -0.04 2.97 2.50 1l3oA18 LYS 50 H -0.17 0.68 0.09 -0.55 8.42 8.47 1l3oA18 LYS 50 HA -0.08 -0.01 0.33 -0.75 4.32 3.80 1l3oA18 LYS 50 HB2 -0.04 0.06 -0.26 -0.04 1.87 1.59 1l3oA18 LYS 50 HB3 0.01 0.09 -0.22 -0.04 1.79 1.62 1l3oA18 LYS 50 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.37 1l3oA18 LYS 50 HG3 0.07 0.15 0.11 -0.04 1.46 1.75 1l3oA18 LYS 50 HD2 0.10 -0.04 0.00 -0.04 1.69 1.71 1l3oA18 LYS 50 HD3 0.06 0.06 -0.06 -0.04 1.68 1.70 1l3oA18 LYS 50 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.93 1l3oA18 LYS 50 HE3 0.08 -0.05 -0.02 -0.04 2.99 2.96 1l3oA18 THR 51 H -0.05 0.62 -0.24 -0.55 8.28 8.06 1l3oA18 THR 51 HA 0.01 0.06 0.37 -0.75 4.39 4.07 1l3oA18 THR 51 HB -0.02 -0.01 0.15 -0.04 4.32 4.39 1l3oA18 THR 51 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.16 1l3oA18 CYS 52 H -0.06 0.21 -0.46 -0.55 8.50 7.64 1l3oA18 CYS 52 HA 0.00 0.10 0.66 -0.75 4.58 4.59 1l3oA18 CYS 52 HB2 -0.04 -0.02 0.08 -0.04 2.97 2.94 1l3oA18 CYS 52 HB3 -0.04 0.04 0.15 -0.04 2.97 3.09 1l3oA18 HIS 53 H 0.06 0.60 0.02 -0.55 8.41 8.54 1l3oA18 HIS 53 HA -0.01 -0.08 0.24 -0.75 4.63 4.02 1l3oA18 HIS 53 HB2 -0.02 0.16 0.14 -0.04 3.26 3.50 1l3oA18 HIS 53 HB3 -0.01 -0.00 -0.05 -0.04 3.20 3.09 1l3oA18 HIS 53 HD2 -0.00 -0.05 -0.06 -0.04 6.97 6.82 1l3oA18 HIS 53 HE1 -0.07 0.03 -0.04 -0.04 7.75 7.63 1l3oA18 LYS 54 H 0.08 0.59 -0.20 -0.55 8.42 8.34 1l3oA18 LYS 54 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 1l3oA18 LYS 54 HB2 0.02 0.15 0.04 -0.04 1.87 2.04 1l3oA18 LYS 54 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.70 1l3oA18 LYS 54 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 1l3oA18 LYS 54 HG3 0.03 0.19 -0.11 -0.04 1.46 1.54 1l3oA18 LYS 54 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1l3oA18 LYS 54 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1l3oA18 LYS 54 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1l3oA18 LYS 54 HE3 0.02 0.03 -0.16 -0.04 2.99 2.84 1l3oA18 SER 55 H 0.03 0.50 -0.42 -0.55 8.46 8.02 1l3oA18 SER 55 HA 0.01 0.04 0.63 -0.75 4.49 4.41 1l3oA18 SER 55 HB2 0.01 -0.01 0.12 -0.04 3.95 4.02 1l3oA18 SER 55 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 1l3oA18 ASN 56 H 0.02 0.60 -0.49 -0.55 8.53 8.11 1l3oA18 ASN 56 HA -0.01 0.07 0.68 -0.75 4.76 4.75 1l3oA18 ASN 56 HB2 -0.03 0.07 -0.11 -0.04 2.88 2.77 1l3oA18 ASN 56 HB3 -0.02 -0.22 0.12 -0.04 2.79 2.62 1l3oA18 ASN 56 HD21 0.01 0.42 -0.34 -0.04 7.03 7.07 1l3oA18 ASN 56 HD22 0.01 -0.07 -0.21 -0.04 7.74 7.43 1l3oA18 ASN 57 H -0.03 0.02 0.12 -0.55 8.53 8.10 1l3oA18 ASN 57 HA -0.03 0.13 0.73 -0.75 4.76 4.84 1l3oA18 ASN 57 HB2 -0.04 0.11 0.07 -0.04 2.88 2.98 1l3oA18 ASN 57 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.85 1l3oA18 ASN 57 HD21 -0.02 0.03 0.09 -0.04 7.03 7.09 1l3oA18 ASN 57 HD22 -0.02 0.01 0.08 -0.04 7.74 7.76 1l3oA18 GLY 58 H -0.10 -0.03 0.07 -0.55 8.43 7.82 1l3oA18 GLY 58 HA2 -0.27 0.00 0.31 -0.51 4.01 3.54 1l3oA18 GLY 58 HA3 -0.26 0.10 0.44 -0.51 4.01 3.78 1l3oA18 PRO 59 HA -0.06 0.14 0.59 -0.51 4.44 4.60 1l3oA18 PRO 59 HB2 -0.04 -0.05 0.09 -0.04 2.28 2.25 1l3oA18 PRO 59 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 1l3oA18 PRO 59 HG2 -0.03 0.05 -0.15 -0.04 2.03 1.86 1l3oA18 PRO 59 HG3 -0.07 0.23 -0.07 -0.04 2.03 2.08 1l3oA18 PRO 59 HD2 -0.24 0.11 0.15 -0.04 3.68 3.67 1l3oA18 PRO 59 HD3 -0.24 0.10 0.12 -0.04 3.65 3.60 1l3oA18 THR 60 H -0.05 0.13 -0.22 -0.55 8.28 7.59 1l3oA18 THR 60 HA 0.00 0.07 0.29 -0.75 4.39 4.01 1l3oA18 THR 60 HB -0.00 -0.04 0.00 -0.04 4.32 4.24 1l3oA18 THR 60 HG23 -0.02 0.06 -0.22 -0.04 1.22 1.00 1l3oA18 LYS 61 H -0.00 0.68 0.04 -0.55 8.42 8.59 1l3oA18 LYS 61 HA 0.02 0.07 0.39 -0.75 4.32 4.04 1l3oA18 LYS 61 HB2 0.01 0.13 0.13 -0.04 1.87 2.10 1l3oA18 LYS 61 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1l3oA18 LYS 61 HG2 0.03 -0.23 0.02 -0.04 1.46 1.23 1l3oA18 LYS 61 HG3 0.01 0.05 0.07 -0.04 1.46 1.56 1l3oA18 LYS 61 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1l3oA18 LYS 61 HD3 0.00 0.07 0.01 -0.04 1.68 1.73 1l3oA18 LYS 61 HE2 0.01 0.02 -0.13 -0.04 2.99 2.86 1l3oA18 LYS 61 HE3 0.02 -0.08 -0.03 -0.04 2.99 2.85 1l3oA18 CYS 62 H 0.04 0.17 0.16 -0.55 8.50 8.33 1l3oA18 CYS 62 HA 0.18 0.11 0.42 -0.75 4.58 4.53 1l3oA18 CYS 62 HB2 0.05 -0.04 0.14 -0.04 2.97 3.08 1l3oA18 CYS 62 HB3 0.10 0.03 0.07 -0.04 2.97 3.13 1l3oA18 GLY 63 H 0.07 0.06 -0.11 -0.55 8.43 7.91 1l3oA18 GLY 63 HA2 0.16 0.36 0.34 -0.51 4.01 4.36 1l3oA18 GLY 63 HA3 0.06 -0.04 0.23 -0.51 4.01 3.75 1l3oA18 GLY 64 H 0.04 0.31 -0.94 -0.55 8.43 7.30 1l3oA18 GLY 64 HA2 -0.02 -0.00 0.42 -0.51 4.01 3.90 1l3oA18 GLY 64 HA3 -0.01 0.03 0.14 -0.51 4.01 3.66 1l3oA18 CYS 65 H -0.04 0.47 -0.29 -0.55 8.50 8.09 1l3oA18 CYS 65 HA -0.15 0.16 0.80 -0.75 4.58 4.64 1l3oA18 CYS 65 HB2 -0.50 0.05 0.18 -0.04 2.97 2.67 1l3oA18 CYS 65 HB3 -0.44 -0.09 0.03 -0.04 2.97 2.43 1l3oA18 HIS 66 H -0.82 0.15 0.04 -0.55 8.41 7.24 1l3oA18 HIS 66 HA 0.01 0.02 -0.07 -0.75 4.63 3.84 1l3oA18 HIS 66 HB2 0.03 0.26 -0.15 -0.04 3.26 3.36 1l3oA18 HIS 66 HB3 0.04 0.11 -0.28 -0.04 3.20 3.03 1l3oA18 HIS 66 HD2 0.08 -0.07 -0.04 -0.04 6.97 6.89 1l3oA18 HIS 66 HE1 0.06 -0.05 0.08 -0.04 7.75 7.80 1l3oA18 ILE 67 H 0.05 0.56 0.18 -0.55 8.25 8.50 1l3oA18 ILE 67 HA 0.03 0.05 0.31 -0.75 4.18 3.81 1l3oA18 ILE 67 HB 0.04 -0.20 0.19 -0.04 1.89 1.88 1l3oA18 ILE 67 HG12 0.01 0.05 0.05 -0.04 1.49 1.55 1l3oA18 ILE 67 HG13 0.02 0.28 0.14 -0.04 1.21 1.61 1l3oA18 ILE 67 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1l3oA18 ILE 67 HD13 0.02 -0.05 -0.01 -0.04 0.88 0.80 1l3oA18 LYS 68 H 0.03 0.12 0.12 -0.55 8.42 8.14 1l3oA18 LYS 68 HA 0.02 0.08 0.26 -0.75 4.32 3.93 1l3oA18 LYS 68 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 1l3oA18 LYS 68 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 1l3oA18 LYS 68 HG2 0.02 0.04 0.09 -0.04 1.46 1.57 1l3oA18 LYS 68 HG3 0.06 0.25 -0.40 -0.04 1.46 1.33 1l3oA18 LYS 68 HD2 0.02 -0.13 -0.01 -0.04 1.69 1.53 1l3oA18 LYS 68 HD3 0.00 -0.06 0.02 -0.04 1.68 1.59 1l3oA18 LYS 68 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1l3oA18 LYS 68 HE3 -0.06 0.11 0.01 -0.04 2.99 3.01