============================================================================= 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 -3.499 -2.106 -8.412 -99.200 -91.000 PHE 15 1.000 -2.505 -1.893 -4.706 -99.200 -91.000 HIS 17 0.900 -8.211 -4.745 -0.180 -99.200 -91.000 HIS 20 0.900 0.242 -4.472 4.245 -99.200 -91.000 HIS 30 0.900 -10.076 1.203 2.549 -99.200 -91.000 HIS 45 0.900 4.865 5.758 -6.499 -99.200 -91.000 HIS 53 0.900 4.913 0.325 3.146 -99.200 -91.000 HIS 66 0.900 8.019 -0.174 -7.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA6 ALA 1 HA 0.04 -0.09 0.10 -0.75 4.34 3.63 1l3oA6 ALA 1 HB3 -0.23 -0.03 0.01 -0.04 1.41 1.13 1l3oA6 ASP 2 H 0.02 0.00 0.02 -0.55 8.40 7.89 1l3oA6 ASP 2 HA 0.09 -0.25 0.40 -0.75 4.63 4.12 1l3oA6 ASP 2 HB2 0.01 0.01 -0.23 -0.04 2.71 2.46 1l3oA6 ASP 2 HB3 0.03 0.16 0.14 -0.04 2.70 2.99 1l3oA6 VAL 3 H 0.12 -0.26 0.15 -0.55 8.24 7.70 1l3oA6 VAL 3 HA 0.07 -0.03 0.36 -0.75 4.13 3.77 1l3oA6 VAL 3 HB 0.04 0.19 -0.04 -0.04 2.12 2.28 1l3oA6 VAL 3 HG13 0.03 0.00 -0.08 -0.04 0.97 0.89 1l3oA6 VAL 3 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.90 1l3oA6 VAL 4 H 0.09 0.47 0.16 -0.55 8.24 8.40 1l3oA6 VAL 4 HA 0.02 0.23 0.54 -0.75 4.13 4.17 1l3oA6 VAL 4 HB 0.04 -0.10 0.18 -0.04 2.12 2.20 1l3oA6 VAL 4 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1l3oA6 VAL 4 HG23 0.18 0.02 -0.25 -0.04 0.95 0.86 1l3oA6 THR 5 H -0.01 0.35 0.19 -0.55 8.28 8.27 1l3oA6 THR 5 HA -0.00 -0.17 0.68 -0.75 4.39 4.15 1l3oA6 THR 5 HB -0.00 0.10 0.16 -0.04 4.32 4.54 1l3oA6 THR 5 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 1l3oA6 TYR 6 H 0.03 -0.02 0.32 -0.55 8.29 8.07 1l3oA6 TYR 6 HA -0.15 0.20 0.80 -0.75 4.56 4.66 1l3oA6 TYR 6 HB2 -0.18 -0.08 0.19 -0.04 3.06 2.95 1l3oA6 TYR 6 HB3 -0.06 0.03 -0.04 -0.04 2.98 2.88 1l3oA6 TYR 6 HD2 -0.39 -0.02 -0.14 -0.04 7.15 6.55 1l3oA6 TYR 6 HE2 -0.27 0.07 0.02 -0.04 6.85 6.62 1l3oA6 GLU 7 H -0.02 0.30 0.09 -0.55 8.60 8.42 1l3oA6 GLU 7 HA 0.05 -0.01 0.72 -0.75 4.29 4.30 1l3oA6 GLU 7 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1l3oA6 GLU 7 HB3 0.01 0.05 -0.04 -0.04 1.99 1.98 1l3oA6 GLU 7 HG2 0.01 -0.05 -0.26 -0.04 2.34 2.00 1l3oA6 GLU 7 HG3 -0.02 0.08 -0.20 -0.04 2.34 2.16 1l3oA6 ASN 8 H 0.08 0.12 -0.07 -0.55 8.53 8.12 1l3oA6 ASN 8 HA 0.05 0.21 0.65 -0.75 4.76 4.91 1l3oA6 ASN 8 HB2 0.06 0.04 0.05 -0.04 2.88 2.99 1l3oA6 ASN 8 HB3 0.11 0.05 -0.01 -0.04 2.79 2.90 1l3oA6 ASN 8 HD21 0.17 -0.07 -0.06 -0.04 7.03 7.02 1l3oA6 ASN 8 HD22 0.19 0.62 0.14 -0.04 7.74 8.65 1l3oA6 ALA 9 H 0.05 -0.14 0.07 -0.55 8.40 7.83 1l3oA6 ALA 9 HA 0.02 0.15 0.51 -0.75 4.34 4.26 1l3oA6 ALA 9 HB3 0.01 0.05 -0.11 -0.04 1.41 1.32 1l3oA6 ALA 10 H 0.02 -0.03 0.15 -0.55 8.40 8.00 1l3oA6 ALA 10 HA -0.01 0.16 0.57 -0.75 4.34 4.31 1l3oA6 ALA 10 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 1l3oA6 GLY 11 H 0.08 -0.21 -0.07 -0.55 8.43 7.69 1l3oA6 GLY 11 HA2 0.07 0.05 0.28 -0.51 4.01 3.91 1l3oA6 GLY 11 HA3 0.13 0.35 0.29 -0.51 4.01 4.26 1l3oA6 ASN 12 H 0.06 0.18 0.12 -0.55 8.53 8.35 1l3oA6 ASN 12 HA 0.09 0.04 0.87 -0.75 4.76 5.01 1l3oA6 ASN 12 HB2 0.05 0.03 -0.01 -0.04 2.88 2.90 1l3oA6 ASN 12 HB3 0.04 -0.06 0.11 -0.04 2.79 2.84 1l3oA6 ASN 12 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1l3oA6 ASN 12 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 1l3oA6 VAL 13 H 0.09 0.49 0.36 -0.55 8.24 8.63 1l3oA6 VAL 13 HA 0.01 0.48 0.69 -0.75 4.13 4.56 1l3oA6 VAL 13 HB 0.00 0.02 -0.21 -0.04 2.12 1.89 1l3oA6 VAL 13 HG13 0.17 -0.02 0.04 -0.04 0.97 1.12 1l3oA6 VAL 13 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 1l3oA6 THR 14 H 0.05 -0.11 0.19 -0.55 8.28 7.86 1l3oA6 THR 14 HA 0.02 -0.02 0.22 -0.75 4.39 3.86 1l3oA6 THR 14 HB 0.03 0.27 -0.18 -0.04 4.32 4.39 1l3oA6 THR 14 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1l3oA6 PHE 15 H 0.01 0.64 0.19 -0.55 8.34 8.62 1l3oA6 PHE 15 HA -0.24 0.13 0.67 -0.75 4.62 4.42 1l3oA6 PHE 15 HB2 -0.10 0.07 0.31 -0.04 3.15 3.39 1l3oA6 PHE 15 HB3 -0.27 -0.03 0.07 -0.04 3.06 2.78 1l3oA6 PHE 15 HD2 -0.25 -0.01 -0.13 -0.04 7.28 6.85 1l3oA6 PHE 15 HE2 -0.48 0.01 -0.02 -0.04 7.38 6.85 1l3oA6 PHE 15 HZ -1.30 0.01 -0.03 -0.04 7.32 5.96 1l3oA6 ASP 16 H -0.22 0.35 0.11 -0.55 8.40 8.10 1l3oA6 ASP 16 HA 0.03 0.03 0.33 -0.75 4.63 4.26 1l3oA6 ASP 16 HB2 0.06 -0.17 0.21 -0.04 2.71 2.77 1l3oA6 ASP 16 HB3 0.01 0.11 0.06 -0.04 2.70 2.83 1l3oA6 HIS 17 H 0.10 0.64 0.11 -0.55 8.41 8.71 1l3oA6 HIS 17 HA 0.06 0.13 0.16 -0.75 4.63 4.22 1l3oA6 HIS 17 HB2 0.08 0.10 0.16 -0.04 3.26 3.56 1l3oA6 HIS 17 HB3 0.06 -0.17 0.14 -0.04 3.20 3.20 1l3oA6 HIS 17 HD2 0.11 0.01 0.07 -0.04 6.97 7.12 1l3oA6 HIS 17 HE1 0.16 0.06 -0.01 -0.04 7.75 7.92 1l3oA6 LYS 18 H 0.16 -0.15 -0.10 -0.55 8.42 7.77 1l3oA6 LYS 18 HA 0.10 0.15 0.52 -0.75 4.32 4.33 1l3oA6 LYS 18 HB2 0.07 -0.05 0.15 -0.04 1.87 2.00 1l3oA6 LYS 18 HB3 0.08 -0.10 0.15 -0.04 1.79 1.87 1l3oA6 LYS 18 HG2 0.05 0.04 -0.12 -0.04 1.46 1.39 1l3oA6 LYS 18 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1l3oA6 LYS 18 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1l3oA6 LYS 18 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 1l3oA6 LYS 18 HE2 0.03 0.04 -0.02 -0.04 2.99 2.99 1l3oA6 LYS 18 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1l3oA6 ALA 19 H 0.09 0.01 -0.01 -0.55 8.40 7.94 1l3oA6 ALA 19 HA 0.07 0.08 0.22 -0.75 4.34 3.95 1l3oA6 ALA 19 HB3 0.09 0.02 0.09 -0.04 1.41 1.58 1l3oA6 HIS 20 H 0.23 0.54 -0.10 -0.55 8.41 8.53 1l3oA6 HIS 20 HA 0.02 0.07 0.58 -0.75 4.63 4.54 1l3oA6 HIS 20 HB2 0.02 0.09 -0.01 -0.04 3.26 3.32 1l3oA6 HIS 20 HB3 0.00 0.01 -0.04 -0.04 3.20 3.13 1l3oA6 HIS 20 HD2 -0.02 0.00 -0.02 -0.04 6.97 6.88 1l3oA6 HIS 20 HE1 0.02 0.06 0.02 -0.04 7.75 7.80 1l3oA6 ALA 21 H 0.16 0.27 -0.23 -0.55 8.40 8.06 1l3oA6 ALA 21 HA 0.08 -0.09 0.48 -0.75 4.34 4.05 1l3oA6 ALA 21 HB3 0.11 -0.00 0.15 -0.04 1.41 1.63 1l3oA6 GLU 22 H 0.07 0.58 -0.14 -0.55 8.60 8.56 1l3oA6 GLU 22 HA 0.03 -0.01 0.32 -0.75 4.29 3.88 1l3oA6 GLU 22 HB2 0.04 0.10 0.05 -0.04 2.09 2.24 1l3oA6 GLU 22 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1l3oA6 GLU 22 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.30 1l3oA6 GLU 22 HG3 0.05 0.07 -0.13 -0.04 2.34 2.29 1l3oA6 LYS 23 H 0.01 0.33 -0.34 -0.55 8.42 7.87 1l3oA6 LYS 23 HA -0.01 0.08 0.78 -0.75 4.32 4.42 1l3oA6 LYS 23 HB2 -0.03 -0.05 0.06 -0.04 1.87 1.81 1l3oA6 LYS 23 HB3 -0.06 0.07 0.18 -0.04 1.79 1.94 1l3oA6 LYS 23 HG2 -0.07 0.00 -0.27 -0.04 1.46 1.09 1l3oA6 LYS 23 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1l3oA6 LYS 23 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.52 1l3oA6 LYS 23 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 1l3oA6 LYS 23 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1l3oA6 LYS 23 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 1l3oA6 LEU 24 H -0.01 0.59 0.15 -0.55 8.37 8.55 1l3oA6 LEU 24 HA -0.02 0.06 0.48 -0.75 4.35 4.13 1l3oA6 LEU 24 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 1l3oA6 LEU 24 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.46 1l3oA6 LEU 24 HG -0.11 0.05 0.05 -0.04 1.64 1.59 1l3oA6 LEU 24 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.70 1l3oA6 LEU 24 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.73 1l3oA6 GLY 25 H 0.04 0.26 0.21 -0.55 8.43 8.40 1l3oA6 GLY 25 HA2 0.04 0.19 0.27 -0.51 4.01 4.00 1l3oA6 GLY 25 HA3 0.04 -0.02 0.64 -0.51 4.01 4.15 1l3oA6 CYS 26 H 0.06 0.10 0.18 -0.55 8.50 8.29 1l3oA6 CYS 26 HA 0.20 0.21 0.83 -0.75 4.58 5.06 1l3oA6 CYS 26 HB2 0.07 -0.03 0.17 -0.04 2.97 3.14 1l3oA6 CYS 26 HB3 0.12 0.04 0.08 -0.04 2.97 3.17 1l3oA6 ASP 27 H 0.06 0.08 0.16 -0.55 8.40 8.16 1l3oA6 ASP 27 HA 0.07 0.29 0.40 -0.75 4.63 4.64 1l3oA6 ASP 27 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 1l3oA6 ASP 27 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 1l3oA6 ALA 28 H 0.04 0.02 -0.42 -0.55 8.40 7.49 1l3oA6 ALA 28 HA 0.00 0.08 0.19 -0.75 4.34 3.86 1l3oA6 ALA 28 HB3 0.01 0.06 -0.27 -0.04 1.41 1.18 1l3oA6 CYS 29 H 0.02 0.51 -0.57 -0.55 8.50 7.91 1l3oA6 CYS 29 HA -0.12 0.08 0.72 -0.75 4.58 4.50 1l3oA6 CYS 29 HB2 -0.17 0.10 0.02 -0.04 2.97 2.88 1l3oA6 CYS 29 HB3 -0.42 -0.07 0.10 -0.04 2.97 2.53 1l3oA6 HIS 30 H 0.08 0.39 -0.10 -0.55 8.41 8.23 1l3oA6 HIS 30 HA 0.01 0.11 0.73 -0.75 4.63 4.72 1l3oA6 HIS 30 HB2 0.03 -0.02 -0.21 -0.04 3.26 3.02 1l3oA6 HIS 30 HB3 0.03 -0.01 -0.25 -0.04 3.20 2.92 1l3oA6 HIS 30 HD2 0.08 -0.02 -0.01 -0.04 6.97 6.97 1l3oA6 HIS 30 HE1 0.09 0.16 0.13 -0.04 7.75 8.09 1l3oA6 GLU 31 H 0.06 0.17 -0.04 -0.55 8.60 8.24 1l3oA6 GLU 31 HA 0.04 0.05 0.25 -0.75 4.29 3.88 1l3oA6 GLU 31 HB2 0.02 0.01 0.16 -0.04 2.09 2.25 1l3oA6 GLU 31 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1l3oA6 GLU 31 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 1l3oA6 GLU 31 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.22 1l3oA6 GLY 32 H 0.05 0.51 0.33 -0.55 8.43 8.77 1l3oA6 GLY 32 HA2 0.02 -0.11 0.39 -0.51 4.01 3.80 1l3oA6 GLY 32 HA3 0.02 0.12 0.60 -0.51 4.01 4.23 1l3oA6 THR 33 H 0.00 0.02 0.06 -0.55 8.28 7.82 1l3oA6 THR 33 HA -0.02 0.00 0.36 -0.75 4.39 3.98 1l3oA6 THR 33 HB 0.00 0.19 0.10 -0.04 4.32 4.57 1l3oA6 THR 33 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1l3oA6 PRO 34 HA -0.47 0.05 0.33 -0.51 4.44 3.84 1l3oA6 PRO 34 HB2 -0.44 0.05 -0.03 -0.04 2.28 1.82 1l3oA6 PRO 34 HB3 -0.46 -0.03 0.04 -0.04 2.02 1.54 1l3oA6 PRO 34 HG2 -0.12 0.06 0.08 -0.04 2.03 2.01 1l3oA6 PRO 34 HG3 -0.11 0.01 0.06 -0.04 2.03 1.96 1l3oA6 PRO 34 HD2 -0.06 0.10 0.19 -0.04 3.68 3.87 1l3oA6 PRO 34 HD3 -0.07 0.04 0.15 -0.04 3.65 3.73 1l3oA6 ALA 35 H -0.17 0.23 0.21 -0.55 8.40 8.13 1l3oA6 ALA 35 HA -0.01 0.10 0.55 -0.75 4.34 4.23 1l3oA6 ALA 35 HB3 0.03 0.04 -0.13 -0.04 1.41 1.30 1l3oA6 LYS 36 H 0.06 0.17 0.08 -0.55 8.42 8.18 1l3oA6 LYS 36 HA 0.16 0.07 0.49 -0.75 4.32 4.29 1l3oA6 LYS 36 HB2 0.07 -0.01 0.18 -0.04 1.87 2.08 1l3oA6 LYS 36 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 1l3oA6 LYS 36 HG2 0.10 0.04 0.00 -0.04 1.46 1.56 1l3oA6 LYS 36 HG3 0.07 -0.05 0.03 -0.04 1.46 1.47 1l3oA6 LYS 36 HD2 0.06 0.00 0.02 -0.04 1.69 1.72 1l3oA6 LYS 36 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1l3oA6 LYS 36 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 1l3oA6 LYS 36 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 1l3oA6 ILE 37 H 0.16 0.28 0.30 -0.55 8.25 8.44 1l3oA6 ILE 37 HA 0.06 0.06 0.57 -0.75 4.18 4.11 1l3oA6 ILE 37 HB 0.00 -0.04 0.13 -0.04 1.89 1.95 1l3oA6 ILE 37 HG12 0.06 0.00 0.03 -0.04 1.49 1.54 1l3oA6 ILE 37 HG13 0.17 0.12 0.08 -0.04 1.21 1.53 1l3oA6 ILE 37 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1l3oA6 ILE 37 HD13 -0.13 -0.02 0.11 -0.04 0.88 0.80 1l3oA6 ALA 38 H 0.05 0.15 0.15 -0.55 8.40 8.20 1l3oA6 ALA 38 HA 0.11 0.10 0.55 -0.75 4.34 4.34 1l3oA6 ALA 38 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 1l3oA6 ILE 39 H 0.16 0.27 0.22 -0.55 8.25 8.35 1l3oA6 ILE 39 HA -0.01 -0.00 0.77 -0.75 4.18 4.19 1l3oA6 ILE 39 HB 0.18 0.04 0.14 -0.04 1.89 2.21 1l3oA6 ILE 39 HG12 0.02 0.26 -0.18 -0.04 1.49 1.55 1l3oA6 ILE 39 HG13 -0.35 0.00 -0.04 -0.04 1.21 0.79 1l3oA6 ILE 39 HG23 -0.32 -0.02 -0.09 -0.04 0.93 0.46 1l3oA6 ILE 39 HD13 -0.21 0.01 -0.20 -0.04 0.88 0.45 1l3oA6 ASP 40 H 0.06 0.09 0.33 -0.55 8.40 8.34 1l3oA6 ASP 40 HA 0.16 0.16 0.49 -0.75 4.63 4.69 1l3oA6 ASP 40 HB2 0.12 0.27 -0.18 -0.04 2.71 2.88 1l3oA6 ASP 40 HB3 0.08 -0.03 -0.26 -0.04 2.70 2.46 1l3oA6 LYS 41 H 0.06 0.25 0.09 -0.55 8.42 8.27 1l3oA6 LYS 41 HA -0.29 0.08 0.43 -0.75 4.32 3.79 1l3oA6 LYS 41 HB2 -0.11 -0.01 0.14 -0.04 1.87 1.85 1l3oA6 LYS 41 HB3 -0.06 0.05 0.19 -0.04 1.79 1.93 1l3oA6 LYS 41 HG2 -0.24 0.04 0.03 -0.04 1.46 1.24 1l3oA6 LYS 41 HG3 -0.49 0.01 0.03 -0.04 1.46 0.96 1l3oA6 LYS 41 HD2 -0.08 0.01 0.06 -0.04 1.69 1.64 1l3oA6 LYS 41 HD3 -0.13 0.04 0.02 -0.04 1.68 1.57 1l3oA6 LYS 41 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 1l3oA6 LYS 41 HE3 -0.06 -0.04 0.04 -0.04 2.99 2.90 1l3oA6 LYS 42 H 0.16 0.41 -0.01 -0.55 8.42 8.42 1l3oA6 LYS 42 HA 0.04 0.15 0.49 -0.75 4.32 4.24 1l3oA6 LYS 42 HB2 0.02 0.05 -0.00 -0.04 1.87 1.91 1l3oA6 LYS 42 HB3 0.02 0.21 -0.06 -0.04 1.79 1.91 1l3oA6 LYS 42 HG2 0.05 -0.25 -0.44 -0.04 1.46 0.78 1l3oA6 LYS 42 HG3 0.04 0.05 -0.09 -0.04 1.46 1.42 1l3oA6 LYS 42 HD2 0.02 0.06 -0.19 -0.04 1.69 1.54 1l3oA6 LYS 42 HD3 0.04 -0.01 -0.16 -0.04 1.68 1.51 1l3oA6 LYS 42 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1l3oA6 LYS 42 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1l3oA6 SER 43 H 0.06 0.12 0.16 -0.55 8.46 8.26 1l3oA6 SER 43 HA -0.00 0.17 0.84 -0.75 4.49 4.74 1l3oA6 SER 43 HB2 -0.01 -0.03 0.35 -0.04 3.95 4.22 1l3oA6 SER 43 HB3 -0.04 -0.03 0.16 -0.04 3.93 3.98 1l3oA6 ALA 44 H 0.05 0.34 0.32 -0.55 8.40 8.57 1l3oA6 ALA 44 HA -0.23 0.21 0.19 -0.75 4.34 3.76 1l3oA6 ALA 44 HB3 -0.21 0.00 0.04 -0.04 1.41 1.20 1l3oA6 HIS 45 H 0.08 -0.07 -0.68 -0.55 8.41 7.20 1l3oA6 HIS 45 HA -0.02 0.19 0.60 -0.75 4.63 4.65 1l3oA6 HIS 45 HB2 -0.00 -0.02 -0.13 -0.04 3.26 3.08 1l3oA6 HIS 45 HB3 0.01 0.07 -0.03 -0.04 3.20 3.21 1l3oA6 HIS 45 HD2 0.06 0.06 -0.07 -0.04 6.97 6.98 1l3oA6 HIS 45 HE1 0.06 -0.06 -0.27 -0.04 7.75 7.44 1l3oA6 LYS 46 H 0.01 0.08 -0.15 -0.55 8.42 7.81 1l3oA6 LYS 46 HA 0.01 0.14 0.68 -0.75 4.32 4.40 1l3oA6 LYS 46 HB2 -0.00 -0.06 0.29 -0.04 1.87 2.06 1l3oA6 LYS 46 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 1l3oA6 LYS 46 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 1l3oA6 LYS 46 HG3 0.04 -0.01 0.06 -0.04 1.46 1.50 1l3oA6 LYS 46 HD2 0.02 -0.04 0.07 -0.04 1.69 1.70 1l3oA6 LYS 46 HD3 0.01 0.03 0.15 -0.04 1.68 1.83 1l3oA6 LYS 46 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1l3oA6 LYS 46 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1l3oA6 ASP 47 H -0.05 0.26 0.15 -0.55 8.40 8.20 1l3oA6 ASP 47 HA -0.06 0.13 0.79 -0.75 4.63 4.74 1l3oA6 ASP 47 HB2 -0.03 0.07 -0.29 -0.04 2.71 2.42 1l3oA6 ASP 47 HB3 -0.04 -0.04 0.07 -0.04 2.70 2.66 1l3oA6 ALA 48 H -0.08 0.13 0.17 -0.55 8.40 8.07 1l3oA6 ALA 48 HA -0.14 0.07 0.44 -0.75 4.34 3.95 1l3oA6 ALA 48 HB3 -0.14 -0.00 -0.02 -0.04 1.41 1.20 1l3oA6 CYS 49 H -0.23 0.15 0.15 -0.55 8.50 8.02 1l3oA6 CYS 49 HA -0.38 0.01 0.41 -0.75 4.58 3.86 1l3oA6 CYS 49 HB2 -0.41 0.20 0.30 -0.04 2.97 3.01 1l3oA6 CYS 49 HB3 -0.60 0.03 0.05 -0.04 2.97 2.41 1l3oA6 LYS 50 H -0.26 0.69 -0.16 -0.55 8.42 8.14 1l3oA6 LYS 50 HA -0.14 -0.00 0.18 -0.75 4.32 3.61 1l3oA6 LYS 50 HB2 -0.13 -0.06 -0.51 -0.04 1.87 1.12 1l3oA6 LYS 50 HB3 -0.07 0.11 -0.36 -0.04 1.79 1.44 1l3oA6 LYS 50 HG2 -0.18 -0.02 0.02 -0.04 1.46 1.24 1l3oA6 LYS 50 HG3 -0.12 -0.04 -0.15 -0.04 1.46 1.12 1l3oA6 LYS 50 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.50 1l3oA6 LYS 50 HD3 -0.02 0.09 -0.11 -0.04 1.68 1.60 1l3oA6 LYS 50 HE2 -0.01 0.01 -0.14 -0.04 2.99 2.81 1l3oA6 LYS 50 HE3 -0.00 -0.06 -0.08 -0.04 2.99 2.80 1l3oA6 THR 51 H -0.09 0.55 -0.10 -0.55 8.28 8.09 1l3oA6 THR 51 HA -0.02 0.07 0.36 -0.75 4.39 4.05 1l3oA6 THR 51 HB -0.05 0.02 0.10 -0.04 4.32 4.35 1l3oA6 THR 51 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.07 1l3oA6 CYS 52 H -0.06 0.14 -0.20 -0.55 8.50 7.83 1l3oA6 CYS 52 HA 0.00 0.05 0.49 -0.75 4.58 4.37 1l3oA6 CYS 52 HB2 -0.03 -0.02 0.12 -0.04 2.97 3.00 1l3oA6 CYS 52 HB3 -0.00 0.06 0.13 -0.04 2.97 3.13 1l3oA6 HIS 53 H 0.07 0.52 -0.17 -0.55 8.41 8.29 1l3oA6 HIS 53 HA -0.04 -0.04 0.26 -0.75 4.63 4.06 1l3oA6 HIS 53 HB2 -0.06 0.16 0.02 -0.04 3.26 3.34 1l3oA6 HIS 53 HB3 -0.04 -0.10 0.05 -0.04 3.20 3.07 1l3oA6 HIS 53 HD2 -0.02 -0.06 -0.09 -0.04 6.97 6.76 1l3oA6 HIS 53 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 1l3oA6 LYS 54 H 0.04 0.38 -0.77 -0.55 8.42 7.51 1l3oA6 LYS 54 HA 0.01 0.04 0.74 -0.75 4.32 4.35 1l3oA6 LYS 54 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 1l3oA6 LYS 54 HB3 0.00 -0.10 0.09 -0.04 1.79 1.75 1l3oA6 LYS 54 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 1l3oA6 LYS 54 HG3 0.00 0.18 0.01 -0.04 1.46 1.61 1l3oA6 LYS 54 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1l3oA6 LYS 54 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1l3oA6 LYS 54 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1l3oA6 LYS 54 HE3 -0.01 0.01 -0.25 -0.04 2.99 2.69 1l3oA6 SER 55 H 0.01 0.51 0.12 -0.55 8.46 8.55 1l3oA6 SER 55 HA -0.01 0.02 0.32 -0.75 4.49 4.07 1l3oA6 SER 55 HB2 -0.00 0.09 0.25 -0.04 3.95 4.25 1l3oA6 SER 55 HB3 -0.01 -0.07 0.22 -0.04 3.93 4.03 1l3oA6 ASN 56 H -0.01 0.69 -0.47 -0.55 8.53 8.19 1l3oA6 ASN 56 HA -0.03 0.01 0.43 -0.75 4.76 4.42 1l3oA6 ASN 56 HB2 -0.05 -0.07 -0.02 -0.04 2.88 2.70 1l3oA6 ASN 56 HB3 -0.04 0.18 -0.15 -0.04 2.79 2.75 1l3oA6 ASN 56 HD21 -0.10 0.02 -0.29 -0.04 7.03 6.62 1l3oA6 ASN 56 HD22 -0.18 -0.05 -0.17 -0.04 7.74 7.30 1l3oA6 ASN 57 H -0.03 0.12 0.05 -0.55 8.53 8.12 1l3oA6 ASN 57 HA -0.03 0.16 0.63 -0.75 4.76 4.77 1l3oA6 ASN 57 HB2 -0.02 0.04 0.16 -0.04 2.88 3.02 1l3oA6 ASN 57 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.83 1l3oA6 ASN 57 HD21 -0.02 -0.00 0.07 -0.04 7.03 7.04 1l3oA6 ASN 57 HD22 -0.03 0.00 0.05 -0.04 7.74 7.73 1l3oA6 GLY 58 H -0.05 0.64 -0.24 -0.55 8.43 8.24 1l3oA6 GLY 58 HA2 -0.13 0.03 0.36 -0.51 4.01 3.76 1l3oA6 GLY 58 HA3 -0.13 0.09 0.27 -0.51 4.01 3.73 1l3oA6 PRO 59 HA -0.03 0.10 0.27 -0.51 4.44 4.27 1l3oA6 PRO 59 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1l3oA6 PRO 59 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1l3oA6 PRO 59 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.95 1l3oA6 PRO 59 HG3 -0.07 0.14 0.07 -0.04 2.03 2.13 1l3oA6 PRO 59 HD2 -0.27 0.10 0.19 -0.04 3.68 3.66 1l3oA6 PRO 59 HD3 -0.14 0.14 0.18 -0.04 3.65 3.79 1l3oA6 THR 60 H -0.02 0.10 -0.30 -0.55 8.28 7.51 1l3oA6 THR 60 HA 0.02 -0.00 0.22 -0.75 4.39 3.87 1l3oA6 THR 60 HB 0.00 0.09 -0.11 -0.04 4.32 4.26 1l3oA6 THR 60 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 1l3oA6 LYS 61 H 0.03 0.17 -0.18 -0.55 8.42 7.89 1l3oA6 LYS 61 HA 0.04 0.08 0.56 -0.75 4.32 4.25 1l3oA6 LYS 61 HB2 0.03 -0.08 0.03 -0.04 1.87 1.81 1l3oA6 LYS 61 HB3 0.02 0.31 -0.25 -0.04 1.79 1.83 1l3oA6 LYS 61 HG2 0.02 -0.09 -0.22 -0.04 1.46 1.13 1l3oA6 LYS 61 HG3 0.04 -0.18 -0.29 -0.04 1.46 0.98 1l3oA6 LYS 61 HD2 0.01 0.30 -0.07 -0.04 1.69 1.89 1l3oA6 LYS 61 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 1l3oA6 LYS 61 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1l3oA6 LYS 61 HE3 0.02 -0.09 -0.09 -0.04 2.99 2.79 1l3oA6 CYS 62 H 0.07 0.22 0.10 -0.55 8.50 8.34 1l3oA6 CYS 62 HA 0.23 0.07 0.35 -0.75 4.58 4.48 1l3oA6 CYS 62 HB2 0.08 0.00 0.12 -0.04 2.97 3.13 1l3oA6 CYS 62 HB3 0.11 0.02 0.06 -0.04 2.97 3.12 1l3oA6 GLY 63 H 0.10 0.08 -0.14 -0.55 8.43 7.93 1l3oA6 GLY 63 HA2 0.17 0.34 0.27 -0.51 4.01 4.27 1l3oA6 GLY 63 HA3 0.08 -0.01 0.21 -0.51 4.01 3.77 1l3oA6 GLY 64 H 0.07 0.36 -0.91 -0.55 8.43 7.41 1l3oA6 GLY 64 HA2 0.02 0.05 0.48 -0.51 4.01 4.06 1l3oA6 GLY 64 HA3 0.02 -0.03 0.19 -0.51 4.01 3.68 1l3oA6 CYS 65 H -0.03 0.46 -0.15 -0.55 8.50 8.23 1l3oA6 CYS 65 HA -0.07 0.18 0.82 -0.75 4.58 4.76 1l3oA6 CYS 65 HB2 -0.51 -0.01 0.18 -0.04 2.97 2.58 1l3oA6 CYS 65 HB3 -0.32 -0.07 0.03 -0.04 2.97 2.57 1l3oA6 HIS 66 H -0.80 0.15 0.07 -0.55 8.41 7.28 1l3oA6 HIS 66 HA 0.05 0.14 0.19 -0.75 4.63 4.26 1l3oA6 HIS 66 HB2 0.04 0.08 -0.23 -0.04 3.26 3.12 1l3oA6 HIS 66 HB3 0.06 0.09 -0.00 -0.04 3.20 3.30 1l3oA6 HIS 66 HD2 0.10 -0.06 -0.02 -0.04 6.97 6.95 1l3oA6 HIS 66 HE1 0.08 -0.05 0.08 -0.04 7.75 7.81 1l3oA6 ILE 67 H 0.07 0.61 0.14 -0.55 8.25 8.53 1l3oA6 ILE 67 HA 0.05 0.08 0.35 -0.75 4.18 3.90 1l3oA6 ILE 67 HB 0.05 -0.18 0.13 -0.04 1.89 1.85 1l3oA6 ILE 67 HG12 0.04 0.29 0.09 -0.04 1.49 1.88 1l3oA6 ILE 67 HG13 0.03 -0.11 0.00 -0.04 1.21 1.09 1l3oA6 ILE 67 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1l3oA6 ILE 67 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1l3oA6 LYS 68 H 0.04 0.07 0.10 -0.55 8.42 8.07 1l3oA6 LYS 68 HA 0.04 0.18 0.60 -0.75 4.32 4.38 1l3oA6 LYS 68 HB2 0.06 0.09 -0.06 -0.04 1.87 1.92 1l3oA6 LYS 68 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1l3oA6 LYS 68 HG2 0.04 0.25 0.09 -0.04 1.46 1.81 1l3oA6 LYS 68 HG3 0.08 0.06 -0.22 -0.04 1.46 1.34 1l3oA6 LYS 68 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1l3oA6 LYS 68 HD3 0.03 -0.13 -0.01 -0.04 1.68 1.53 1l3oA6 LYS 68 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1l3oA6 LYS 68 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96