============================================================================= 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 -3.457 -2.415 -8.688 -99.200 -91.000 PHE 15 1.000 -2.704 -1.656 -4.937 -99.200 -91.000 HIS 17 0.900 -8.238 -4.707 -0.073 -99.200 -91.000 HIS 20 0.900 0.363 -4.608 4.387 -99.200 -91.000 HIS 30 0.900 -10.036 1.195 2.681 -99.200 -91.000 HIS 45 0.900 4.842 5.587 -6.640 -99.200 -91.000 HIS 53 0.900 5.088 0.150 2.957 -99.200 -91.000 HIS 66 0.900 7.925 -0.421 -7.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA31 ALA 1 HA -0.38 -0.09 0.20 -0.75 4.34 3.31 1l3oA31 ALA 1 HB3 -0.22 0.01 0.03 -0.04 1.41 1.19 1l3oA31 ASP 2 H 0.16 0.11 0.01 -0.55 8.40 8.13 1l3oA31 ASP 2 HA 0.07 0.11 0.56 -0.75 4.63 4.62 1l3oA31 ASP 2 HB2 0.02 0.21 -0.18 -0.04 2.71 2.71 1l3oA31 ASP 2 HB3 0.04 0.05 0.04 -0.04 2.70 2.78 1l3oA31 VAL 3 H 0.05 0.27 0.13 -0.55 8.24 8.14 1l3oA31 VAL 3 HA 0.06 0.04 0.85 -0.75 4.13 4.32 1l3oA31 VAL 3 HB 0.03 0.04 0.21 -0.04 2.12 2.35 1l3oA31 VAL 3 HG13 0.03 0.01 -0.12 -0.04 0.97 0.86 1l3oA31 VAL 3 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.94 1l3oA31 VAL 4 H 0.07 0.65 0.11 -0.55 8.24 8.51 1l3oA31 VAL 4 HA -0.02 0.13 0.77 -0.75 4.13 4.25 1l3oA31 VAL 4 HB 0.02 0.05 0.19 -0.04 2.12 2.33 1l3oA31 VAL 4 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.77 1l3oA31 VAL 4 HG23 0.16 -0.01 -0.08 -0.04 0.95 0.98 1l3oA31 THR 5 H -0.05 0.21 0.17 -0.55 8.28 8.06 1l3oA31 THR 5 HA 0.04 0.19 0.77 -0.75 4.39 4.63 1l3oA31 THR 5 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1l3oA31 THR 5 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 1l3oA31 TYR 6 H 0.13 0.22 0.09 -0.55 8.29 8.19 1l3oA31 TYR 6 HA -0.10 0.17 0.82 -0.75 4.56 4.70 1l3oA31 TYR 6 HB2 0.06 -0.04 0.07 -0.04 3.06 3.11 1l3oA31 TYR 6 HB3 0.05 0.01 -0.07 -0.04 2.98 2.92 1l3oA31 TYR 6 HD2 -0.47 -0.03 -0.26 -0.04 7.15 6.35 1l3oA31 TYR 6 HE2 -0.52 0.00 -0.04 -0.04 6.85 6.25 1l3oA31 GLU 7 H -0.07 0.26 0.05 -0.55 8.60 8.30 1l3oA31 GLU 7 HA 0.06 0.01 0.60 -0.75 4.29 4.20 1l3oA31 GLU 7 HB2 -0.02 0.06 0.17 -0.04 2.09 2.25 1l3oA31 GLU 7 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 1l3oA31 GLU 7 HG2 -0.01 -0.07 -0.27 -0.04 2.34 1.95 1l3oA31 GLU 7 HG3 -0.07 0.07 -0.05 -0.04 2.34 2.24 1l3oA31 ASN 8 H 0.11 0.23 0.02 -0.55 8.53 8.34 1l3oA31 ASN 8 HA 0.08 0.15 0.44 -0.75 4.76 4.68 1l3oA31 ASN 8 HB2 0.09 0.01 -0.01 -0.04 2.88 2.93 1l3oA31 ASN 8 HB3 0.16 0.03 -0.05 -0.04 2.79 2.89 1l3oA31 ASN 8 HD21 0.21 -0.04 0.00 -0.04 7.03 7.16 1l3oA31 ASN 8 HD22 0.24 0.54 0.12 -0.04 7.74 8.60 1l3oA31 ALA 9 H 0.06 0.01 0.02 -0.55 8.40 7.94 1l3oA31 ALA 9 HA 0.02 0.14 0.52 -0.75 4.34 4.26 1l3oA31 ALA 9 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 1l3oA31 ALA 10 H 0.01 0.07 0.08 -0.55 8.40 8.02 1l3oA31 ALA 10 HA -0.01 0.18 0.52 -0.75 4.34 4.28 1l3oA31 ALA 10 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1l3oA31 GLY 11 H 0.05 -0.02 -0.66 -0.55 8.43 7.26 1l3oA31 GLY 11 HA2 0.06 0.04 0.34 -0.51 4.01 3.95 1l3oA31 GLY 11 HA3 0.11 0.28 0.49 -0.51 4.01 4.38 1l3oA31 ASN 12 H 0.06 0.16 0.15 -0.55 8.53 8.36 1l3oA31 ASN 12 HA 0.11 0.10 0.92 -0.75 4.76 5.13 1l3oA31 ASN 12 HB2 0.05 -0.01 -0.12 -0.04 2.88 2.76 1l3oA31 ASN 12 HB3 0.04 -0.08 0.06 -0.04 2.79 2.78 1l3oA31 ASN 12 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1l3oA31 ASN 12 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1l3oA31 VAL 13 H 0.12 0.43 0.34 -0.55 8.24 8.59 1l3oA31 VAL 13 HA 0.05 0.49 0.99 -0.75 4.13 4.91 1l3oA31 VAL 13 HB 0.00 0.18 0.07 -0.04 2.12 2.33 1l3oA31 VAL 13 HG13 0.13 0.05 -0.13 -0.04 0.97 0.97 1l3oA31 VAL 13 HG23 0.29 -0.07 -0.07 -0.04 0.95 1.06 1l3oA31 THR 14 H 0.09 0.28 0.08 -0.55 8.28 8.18 1l3oA31 THR 14 HA 0.08 0.12 0.60 -0.75 4.39 4.44 1l3oA31 THR 14 HB 0.03 0.09 0.11 -0.04 4.32 4.52 1l3oA31 THR 14 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.07 1l3oA31 PHE 15 H 0.22 0.65 0.15 -0.55 8.34 8.81 1l3oA31 PHE 15 HA -0.20 0.11 0.73 -0.75 4.62 4.51 1l3oA31 PHE 15 HB2 0.04 0.14 0.25 -0.04 3.15 3.54 1l3oA31 PHE 15 HB3 -0.16 -0.01 0.03 -0.04 3.06 2.89 1l3oA31 PHE 15 HD2 -0.12 -0.05 -0.03 -0.04 7.28 7.03 1l3oA31 PHE 15 HE2 -0.44 -0.00 -0.02 -0.04 7.38 6.88 1l3oA31 PHE 15 HZ -1.30 0.07 -0.00 -0.04 7.32 6.04 1l3oA31 ASP 16 H -0.19 0.44 -0.04 -0.55 8.40 8.06 1l3oA31 ASP 16 HA -0.00 -0.04 0.64 -0.75 4.63 4.47 1l3oA31 ASP 16 HB2 -0.77 0.15 0.18 -0.04 2.71 2.23 1l3oA31 ASP 16 HB3 -0.09 -0.26 -0.00 -0.04 2.70 2.31 1l3oA31 HIS 17 H 0.10 0.44 0.44 -0.55 8.41 8.84 1l3oA31 HIS 17 HA 0.07 0.17 0.83 -0.75 4.63 4.95 1l3oA31 HIS 17 HB2 0.06 -0.03 0.20 -0.04 3.26 3.46 1l3oA31 HIS 17 HB3 0.06 -0.02 0.01 -0.04 3.20 3.21 1l3oA31 HIS 17 HD2 0.12 -0.04 0.04 -0.04 6.97 7.04 1l3oA31 HIS 17 HE1 0.16 0.01 -0.01 -0.04 7.75 7.86 1l3oA31 LYS 18 H 0.15 0.57 0.17 -0.55 8.42 8.76 1l3oA31 LYS 18 HA 0.11 0.14 0.20 -0.75 4.32 4.02 1l3oA31 LYS 18 HB2 0.08 0.07 0.03 -0.04 1.87 2.01 1l3oA31 LYS 18 HB3 0.07 -0.09 0.06 -0.04 1.79 1.79 1l3oA31 LYS 18 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 1l3oA31 LYS 18 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.33 1l3oA31 LYS 18 HD2 0.04 0.10 -0.06 -0.04 1.69 1.74 1l3oA31 LYS 18 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 1l3oA31 LYS 18 HE2 0.06 -0.09 -0.04 -0.04 2.99 2.88 1l3oA31 LYS 18 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 1l3oA31 ALA 19 H 0.09 0.10 -0.03 -0.55 8.40 8.01 1l3oA31 ALA 19 HA 0.07 0.10 0.20 -0.75 4.34 3.96 1l3oA31 ALA 19 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 1l3oA31 HIS 20 H 0.21 -0.01 -0.45 -0.55 8.41 7.62 1l3oA31 HIS 20 HA 0.02 0.11 0.64 -0.75 4.63 4.65 1l3oA31 HIS 20 HB2 0.02 0.20 -0.00 -0.04 3.26 3.44 1l3oA31 HIS 20 HB3 0.01 0.00 -0.02 -0.04 3.20 3.15 1l3oA31 HIS 20 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1l3oA31 HIS 20 HE1 0.03 0.03 0.02 -0.04 7.75 7.79 1l3oA31 ALA 21 H 0.16 0.46 -0.18 -0.55 8.40 8.28 1l3oA31 ALA 21 HA 0.09 -0.20 0.30 -0.75 4.34 3.78 1l3oA31 ALA 21 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 1l3oA31 GLU 22 H 0.07 0.64 -0.24 -0.55 8.60 8.53 1l3oA31 GLU 22 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 1l3oA31 GLU 22 HB2 0.04 0.23 0.05 -0.04 2.09 2.37 1l3oA31 GLU 22 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 1l3oA31 GLU 22 HG2 0.05 0.10 -0.17 -0.04 2.34 2.28 1l3oA31 GLU 22 HG3 0.04 -0.06 -0.07 -0.04 2.34 2.20 1l3oA31 LYS 23 H 0.02 0.46 -0.24 -0.55 8.42 8.10 1l3oA31 LYS 23 HA 0.00 0.10 0.81 -0.75 4.32 4.48 1l3oA31 LYS 23 HB2 -0.04 0.08 0.18 -0.04 1.87 2.04 1l3oA31 LYS 23 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1l3oA31 LYS 23 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1l3oA31 LYS 23 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1l3oA31 LYS 23 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.58 1l3oA31 LYS 23 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 1l3oA31 LYS 23 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1l3oA31 LYS 23 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1l3oA31 LEU 24 H 0.02 0.62 0.11 -0.55 8.37 8.58 1l3oA31 LEU 24 HA 0.01 0.09 0.24 -0.75 4.35 3.93 1l3oA31 LEU 24 HB2 0.07 -0.08 -0.25 -0.04 1.64 1.34 1l3oA31 LEU 24 HB3 0.03 -0.08 -0.04 -0.04 1.64 1.51 1l3oA31 LEU 24 HG -0.03 0.11 -0.02 -0.04 1.64 1.66 1l3oA31 LEU 24 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1l3oA31 LEU 24 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 1l3oA31 GLY 25 H 0.04 0.71 -0.17 -0.55 8.43 8.47 1l3oA31 GLY 25 HA2 0.04 0.09 0.27 -0.51 4.01 3.89 1l3oA31 GLY 25 HA3 0.03 0.07 0.22 -0.51 4.01 3.83 1l3oA31 CYS 26 H 0.09 0.10 -0.22 -0.55 8.50 7.91 1l3oA31 CYS 26 HA 0.18 0.01 0.30 -0.75 4.58 4.31 1l3oA31 CYS 26 HB2 0.07 0.14 0.19 -0.04 2.97 3.32 1l3oA31 CYS 26 HB3 0.12 0.01 -0.00 -0.04 2.97 3.06 1l3oA31 ASP 27 H 0.06 0.78 0.24 -0.55 8.40 8.93 1l3oA31 ASP 27 HA 0.08 0.21 0.44 -0.75 4.63 4.60 1l3oA31 ASP 27 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1l3oA31 ASP 27 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1l3oA31 ALA 28 H 0.04 0.29 -0.37 -0.55 8.40 7.81 1l3oA31 ALA 28 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1l3oA31 ALA 28 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1l3oA31 CYS 29 H 0.02 0.61 -0.39 -0.55 8.50 8.19 1l3oA31 CYS 29 HA -0.14 0.07 0.75 -0.75 4.58 4.50 1l3oA31 CYS 29 HB2 -0.18 0.10 0.02 -0.04 2.97 2.87 1l3oA31 CYS 29 HB3 -0.43 -0.06 0.13 -0.04 2.97 2.57 1l3oA31 HIS 30 H 0.07 0.61 -0.15 -0.55 8.41 8.40 1l3oA31 HIS 30 HA 0.01 0.04 0.72 -0.75 4.63 4.64 1l3oA31 HIS 30 HB2 0.03 0.08 -0.25 -0.04 3.26 3.08 1l3oA31 HIS 30 HB3 0.03 -0.07 -0.36 -0.04 3.20 2.75 1l3oA31 HIS 30 HD2 0.09 -0.04 -0.11 -0.04 6.97 6.86 1l3oA31 HIS 30 HE1 0.10 0.08 -0.08 -0.04 7.75 7.80 1l3oA31 GLU 31 H 0.09 0.17 0.03 -0.55 8.60 8.34 1l3oA31 GLU 31 HA 0.04 0.14 0.40 -0.75 4.29 4.12 1l3oA31 GLU 31 HB2 0.02 0.01 0.13 -0.04 2.09 2.22 1l3oA31 GLU 31 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1l3oA31 GLU 31 HG2 0.04 -0.01 0.16 -0.04 2.34 2.49 1l3oA31 GLU 31 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1l3oA31 GLY 32 H 0.05 0.64 0.26 -0.55 8.43 8.83 1l3oA31 GLY 32 HA2 0.02 0.02 0.39 -0.51 4.01 3.92 1l3oA31 GLY 32 HA3 0.01 0.06 0.34 -0.51 4.01 3.92 1l3oA31 THR 33 H 0.01 0.58 -0.23 -0.55 8.28 8.10 1l3oA31 THR 33 HA -0.03 0.17 0.68 -0.75 4.39 4.46 1l3oA31 THR 33 HB -0.01 -0.02 0.02 -0.04 4.32 4.26 1l3oA31 THR 33 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1l3oA31 PRO 34 HA -0.47 0.07 0.09 -0.51 4.44 3.63 1l3oA31 PRO 34 HB2 -0.69 0.02 0.09 -0.04 2.28 1.66 1l3oA31 PRO 34 HB3 -0.38 0.01 -0.09 -0.04 2.02 1.52 1l3oA31 PRO 34 HG2 -0.16 0.01 0.04 -0.04 2.03 1.88 1l3oA31 PRO 34 HG3 -0.12 0.03 0.02 -0.04 2.03 1.93 1l3oA31 PRO 34 HD2 -0.07 0.06 0.10 -0.04 3.68 3.72 1l3oA31 PRO 34 HD3 -0.07 0.35 0.02 -0.04 3.65 3.90 1l3oA31 ALA 35 H -0.02 0.54 0.18 -0.55 8.40 8.56 1l3oA31 ALA 35 HA -0.01 0.12 0.56 -0.75 4.34 4.26 1l3oA31 ALA 35 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1l3oA31 LYS 36 H 0.06 0.11 0.09 -0.55 8.42 8.12 1l3oA31 LYS 36 HA 0.16 0.10 0.41 -0.75 4.32 4.23 1l3oA31 LYS 36 HB2 0.11 0.04 0.03 -0.04 1.87 2.01 1l3oA31 LYS 36 HB3 0.09 0.02 0.09 -0.04 1.79 1.94 1l3oA31 LYS 36 HG2 0.05 0.01 0.08 -0.04 1.46 1.56 1l3oA31 LYS 36 HG3 0.06 -0.04 0.17 -0.04 1.46 1.61 1l3oA31 LYS 36 HD2 0.08 0.02 -0.06 -0.04 1.69 1.69 1l3oA31 LYS 36 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1l3oA31 LYS 36 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.99 1l3oA31 LYS 36 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1l3oA31 ILE 37 H 0.14 0.27 0.27 -0.55 8.25 8.38 1l3oA31 ILE 37 HA 0.05 0.03 0.52 -0.75 4.18 4.03 1l3oA31 ILE 37 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 1l3oA31 ILE 37 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1l3oA31 ILE 37 HG13 0.13 0.16 0.04 -0.04 1.21 1.50 1l3oA31 ILE 37 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1l3oA31 ILE 37 HD13 -0.06 -0.02 0.10 -0.04 0.88 0.86 1l3oA31 ALA 38 H 0.02 0.13 0.15 -0.55 8.40 8.16 1l3oA31 ALA 38 HA 0.06 0.10 0.58 -0.75 4.34 4.32 1l3oA31 ALA 38 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1l3oA31 ILE 39 H 0.05 0.29 0.18 -0.55 8.25 8.23 1l3oA31 ILE 39 HA -0.09 -0.00 0.85 -0.75 4.18 4.18 1l3oA31 ILE 39 HB 0.02 0.04 0.17 -0.04 1.89 2.07 1l3oA31 ILE 39 HG12 -0.05 0.21 -0.23 -0.04 1.49 1.37 1l3oA31 ILE 39 HG13 -0.43 0.02 -0.04 -0.04 1.21 0.72 1l3oA31 ILE 39 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.19 1l3oA31 ILE 39 HD13 -0.24 0.02 -0.16 -0.04 0.88 0.46 1l3oA31 ASP 40 H -0.00 0.05 0.16 -0.55 8.40 8.06 1l3oA31 ASP 40 HA 0.07 0.26 0.74 -0.75 4.63 4.95 1l3oA31 ASP 40 HB2 0.04 -0.05 -0.15 -0.04 2.71 2.50 1l3oA31 ASP 40 HB3 0.05 0.05 0.03 -0.04 2.70 2.79 1l3oA31 LYS 41 H 0.04 0.23 0.05 -0.55 8.42 8.19 1l3oA31 LYS 41 HA -0.16 0.13 0.44 -0.75 4.32 3.98 1l3oA31 LYS 41 HB2 -0.06 0.00 0.11 -0.04 1.87 1.88 1l3oA31 LYS 41 HB3 -0.05 0.02 0.18 -0.04 1.79 1.90 1l3oA31 LYS 41 HG2 -0.27 0.04 0.05 -0.04 1.46 1.23 1l3oA31 LYS 41 HG3 -0.42 0.02 0.02 -0.04 1.46 1.03 1l3oA31 LYS 41 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.58 1l3oA31 LYS 41 HD3 -0.08 0.01 0.05 -0.04 1.68 1.62 1l3oA31 LYS 41 HE2 -0.11 0.02 0.01 -0.04 2.99 2.86 1l3oA31 LYS 41 HE3 -0.16 0.00 -0.00 -0.04 2.99 2.79 1l3oA31 LYS 42 H 0.19 0.49 -0.42 -0.55 8.42 8.13 1l3oA31 LYS 42 HA 0.05 0.17 0.52 -0.75 4.32 4.31 1l3oA31 LYS 42 HB2 0.01 0.21 -0.23 -0.04 1.87 1.82 1l3oA31 LYS 42 HB3 0.03 -0.18 -0.11 -0.04 1.79 1.48 1l3oA31 LYS 42 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1l3oA31 LYS 42 HG3 0.01 0.07 0.01 -0.04 1.46 1.51 1l3oA31 LYS 42 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1l3oA31 LYS 42 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1l3oA31 LYS 42 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1l3oA31 LYS 42 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1l3oA31 SER 43 H 0.02 0.14 0.10 -0.55 8.46 8.17 1l3oA31 SER 43 HA -0.03 0.06 0.47 -0.75 4.49 4.23 1l3oA31 SER 43 HB2 -0.08 -0.06 0.30 -0.04 3.95 4.07 1l3oA31 SER 43 HB3 -0.07 0.08 0.21 -0.04 3.93 4.11 1l3oA31 ALA 44 H -0.01 0.28 0.05 -0.55 8.40 8.17 1l3oA31 ALA 44 HA -0.29 0.23 0.23 -0.75 4.34 3.75 1l3oA31 ALA 44 HB3 -0.28 0.02 0.02 -0.04 1.41 1.13 1l3oA31 HIS 45 H -0.00 0.16 -0.69 -0.55 8.41 7.33 1l3oA31 HIS 45 HA -0.02 0.20 0.75 -0.75 4.63 4.80 1l3oA31 HIS 45 HB2 -0.01 0.02 -0.09 -0.04 3.26 3.14 1l3oA31 HIS 45 HB3 0.00 0.03 0.00 -0.04 3.20 3.19 1l3oA31 HIS 45 HD2 0.05 0.03 -0.06 -0.04 6.97 6.96 1l3oA31 HIS 45 HE1 0.04 -0.02 -0.22 -0.04 7.75 7.50 1l3oA31 LYS 46 H -0.00 0.31 0.12 -0.55 8.42 8.29 1l3oA31 LYS 46 HA 0.00 0.13 0.71 -0.75 4.32 4.40 1l3oA31 LYS 46 HB2 -0.02 -0.04 0.21 -0.04 1.87 1.99 1l3oA31 LYS 46 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 1l3oA31 LYS 46 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1l3oA31 LYS 46 HG3 0.02 0.01 0.01 -0.04 1.46 1.45 1l3oA31 LYS 46 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1l3oA31 LYS 46 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1l3oA31 LYS 46 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1l3oA31 LYS 46 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1l3oA31 ASP 47 H -0.07 0.16 0.17 -0.55 8.40 8.12 1l3oA31 ASP 47 HA -0.06 0.15 0.73 -0.75 4.63 4.69 1l3oA31 ASP 47 HB2 -0.04 0.06 -0.26 -0.04 2.71 2.44 1l3oA31 ASP 47 HB3 -0.05 -0.05 0.07 -0.04 2.70 2.64 1l3oA31 ALA 48 H -0.10 0.09 0.22 -0.55 8.40 8.06 1l3oA31 ALA 48 HA -0.15 0.06 0.47 -0.75 4.34 3.96 1l3oA31 ALA 48 HB3 -0.17 0.01 0.02 -0.04 1.41 1.23 1l3oA31 CYS 49 H -0.23 0.15 0.16 -0.55 8.50 8.02 1l3oA31 CYS 49 HA -0.41 0.01 0.42 -0.75 4.58 3.85 1l3oA31 CYS 49 HB2 -0.41 0.21 0.29 -0.04 2.97 3.02 1l3oA31 CYS 49 HB3 -0.62 0.01 0.08 -0.04 2.97 2.41 1l3oA31 LYS 50 H -0.25 0.64 -0.43 -0.55 8.42 7.83 1l3oA31 LYS 50 HA -0.11 0.06 0.19 -0.75 4.32 3.70 1l3oA31 LYS 50 HB2 -0.12 -0.13 -0.57 -0.04 1.87 1.01 1l3oA31 LYS 50 HB3 -0.06 0.09 -0.29 -0.04 1.79 1.48 1l3oA31 LYS 50 HG2 -0.19 0.04 -0.03 -0.04 1.46 1.24 1l3oA31 LYS 50 HG3 -0.13 -0.09 -0.36 -0.04 1.46 0.84 1l3oA31 LYS 50 HD2 -0.04 -0.08 0.00 -0.04 1.69 1.53 1l3oA31 LYS 50 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.62 1l3oA31 LYS 50 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.90 1l3oA31 LYS 50 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1l3oA31 THR 51 H -0.09 0.58 -0.08 -0.55 8.28 8.14 1l3oA31 THR 51 HA -0.02 0.08 0.20 -0.75 4.39 3.90 1l3oA31 THR 51 HB -0.05 0.01 0.05 -0.04 4.32 4.29 1l3oA31 THR 51 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1l3oA31 CYS 52 H -0.07 0.12 -0.34 -0.55 8.50 7.67 1l3oA31 CYS 52 HA 0.01 0.02 0.64 -0.75 4.58 4.49 1l3oA31 CYS 52 HB2 -0.07 0.06 0.14 -0.04 2.97 3.05 1l3oA31 CYS 52 HB3 0.11 0.07 -0.00 -0.04 2.97 3.11 1l3oA31 HIS 53 H 0.04 0.56 -0.11 -0.55 8.41 8.36 1l3oA31 HIS 53 HA -0.03 0.08 0.25 -0.75 4.63 4.18 1l3oA31 HIS 53 HB2 -0.05 0.08 0.08 -0.04 3.26 3.33 1l3oA31 HIS 53 HB3 -0.03 -0.08 0.10 -0.04 3.20 3.15 1l3oA31 HIS 53 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1l3oA31 HIS 53 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.68 1l3oA31 LYS 54 H 0.04 0.60 -0.27 -0.55 8.42 8.24 1l3oA31 LYS 54 HA 0.01 -0.02 0.44 -0.75 4.32 4.00 1l3oA31 LYS 54 HB2 0.01 0.09 -0.18 -0.04 1.87 1.75 1l3oA31 LYS 54 HB3 0.00 -0.07 -0.13 -0.04 1.79 1.55 1l3oA31 LYS 54 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 1l3oA31 LYS 54 HG3 0.01 0.28 -0.36 -0.04 1.46 1.35 1l3oA31 LYS 54 HD2 -0.00 -0.04 -0.14 -0.04 1.69 1.46 1l3oA31 LYS 54 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 1l3oA31 LYS 54 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 1l3oA31 LYS 54 HE3 -0.01 0.04 -0.18 -0.04 2.99 2.80 1l3oA31 SER 55 H 0.01 0.53 0.12 -0.55 8.46 8.57 1l3oA31 SER 55 HA -0.00 -0.03 0.46 -0.75 4.49 4.16 1l3oA31 SER 55 HB2 -0.00 0.01 0.20 -0.04 3.95 4.11 1l3oA31 SER 55 HB3 0.00 0.12 0.31 -0.04 3.93 4.33 1l3oA31 ASN 56 H 0.00 0.42 -0.03 -0.55 8.53 8.38 1l3oA31 ASN 56 HA -0.01 0.04 0.39 -0.75 4.76 4.43 1l3oA31 ASN 56 HB2 -0.02 -0.07 0.05 -0.04 2.88 2.81 1l3oA31 ASN 56 HB3 -0.01 0.16 -0.09 -0.04 2.79 2.80 1l3oA31 ASN 56 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1l3oA31 ASN 56 HD22 -0.02 -0.02 -0.20 -0.04 7.74 7.45 1l3oA31 ASN 57 H -0.03 0.11 0.06 -0.55 8.53 8.12 1l3oA31 ASN 57 HA -0.05 -0.03 0.35 -0.75 4.76 4.28 1l3oA31 ASN 57 HB2 -0.05 0.15 -0.13 -0.04 2.88 2.81 1l3oA31 ASN 57 HB3 -0.07 -0.01 0.06 -0.04 2.79 2.73 1l3oA31 ASN 57 HD21 -0.03 0.00 0.00 -0.04 7.03 6.97 1l3oA31 ASN 57 HD22 -0.04 0.01 0.03 -0.04 7.74 7.69 1l3oA31 GLY 58 H -0.07 0.15 0.03 -0.55 8.43 8.00 1l3oA31 GLY 58 HA2 -0.34 0.15 0.52 -0.51 4.01 3.82 1l3oA31 GLY 58 HA3 -0.10 0.03 0.10 -0.51 4.01 3.53 1l3oA31 PRO 59 HA -0.05 0.06 0.49 -0.51 4.44 4.43 1l3oA31 PRO 59 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.31 1l3oA31 PRO 59 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 1l3oA31 PRO 59 HG2 0.01 0.04 0.16 -0.04 2.03 2.20 1l3oA31 PRO 59 HG3 -0.09 0.08 0.02 -0.04 2.03 2.01 1l3oA31 PRO 59 HD2 -0.67 0.15 0.18 -0.04 3.68 3.30 1l3oA31 PRO 59 HD3 -0.34 0.12 0.10 -0.04 3.65 3.49 1l3oA31 THR 60 H -0.01 0.25 0.16 -0.55 8.28 8.12 1l3oA31 THR 60 HA 0.02 0.17 0.45 -0.75 4.39 4.28 1l3oA31 THR 60 HB 0.00 -0.05 0.21 -0.04 4.32 4.44 1l3oA31 THR 60 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1l3oA31 LYS 61 H 0.03 0.75 -0.25 -0.55 8.42 8.40 1l3oA31 LYS 61 HA 0.04 0.06 0.54 -0.75 4.32 4.20 1l3oA31 LYS 61 HB2 0.02 0.17 -0.32 -0.04 1.87 1.70 1l3oA31 LYS 61 HB3 0.03 -0.05 -0.15 -0.04 1.79 1.57 1l3oA31 LYS 61 HG2 0.05 -0.24 -0.09 -0.04 1.46 1.14 1l3oA31 LYS 61 HG3 0.03 0.05 0.10 -0.04 1.46 1.60 1l3oA31 LYS 61 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1l3oA31 LYS 61 HD3 0.02 0.06 -0.04 -0.04 1.68 1.68 1l3oA31 LYS 61 HE2 0.02 -0.00 -0.15 -0.04 2.99 2.82 1l3oA31 LYS 61 HE3 0.03 -0.05 -0.12 -0.04 2.99 2.81 1l3oA31 CYS 62 H 0.07 0.19 0.14 -0.55 8.50 8.35 1l3oA31 CYS 62 HA 0.23 0.11 0.41 -0.75 4.58 4.58 1l3oA31 CYS 62 HB2 0.07 -0.02 0.15 -0.04 2.97 3.12 1l3oA31 CYS 62 HB3 0.08 0.04 0.09 -0.04 2.97 3.14 1l3oA31 GLY 63 H 0.09 0.06 -0.08 -0.55 8.43 7.95 1l3oA31 GLY 63 HA2 0.15 0.28 0.37 -0.51 4.01 4.30 1l3oA31 GLY 63 HA3 0.07 -0.01 0.27 -0.51 4.01 3.83 1l3oA31 GLY 64 H 0.07 0.38 -0.70 -0.55 8.43 7.63 1l3oA31 GLY 64 HA2 0.02 0.02 0.49 -0.51 4.01 4.02 1l3oA31 GLY 64 HA3 0.02 0.04 0.28 -0.51 4.01 3.83 1l3oA31 CYS 65 H -0.00 0.48 0.02 -0.55 8.50 8.45 1l3oA31 CYS 65 HA -0.06 0.08 0.70 -0.75 4.58 4.54 1l3oA31 CYS 65 HB2 -0.54 0.05 0.14 -0.04 2.97 2.58 1l3oA31 CYS 65 HB3 -0.31 -0.11 0.03 -0.04 2.97 2.54 1l3oA31 HIS 66 H -0.03 0.33 0.01 -0.55 8.41 8.18 1l3oA31 HIS 66 HA 0.06 0.22 0.45 -0.75 4.63 4.60 1l3oA31 HIS 66 HB2 0.05 0.13 -0.04 -0.04 3.26 3.36 1l3oA31 HIS 66 HB3 0.06 0.13 -0.24 -0.04 3.20 3.11 1l3oA31 HIS 66 HD2 0.10 -0.06 -0.11 -0.04 6.97 6.87 1l3oA31 HIS 66 HE1 0.09 -0.04 0.09 -0.04 7.75 7.83 1l3oA31 ILE 67 H 0.09 0.67 0.08 -0.55 8.25 8.54 1l3oA31 ILE 67 HA 0.06 0.09 0.30 -0.75 4.18 3.87 1l3oA31 ILE 67 HB 0.05 -0.19 0.20 -0.04 1.89 1.91 1l3oA31 ILE 67 HG12 0.05 0.26 0.04 -0.04 1.49 1.80 1l3oA31 ILE 67 HG13 0.04 -0.09 -0.01 -0.04 1.21 1.11 1l3oA31 ILE 67 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1l3oA31 ILE 67 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1l3oA31 LYS 68 H 0.06 0.29 0.21 -0.55 8.42 8.41 1l3oA31 LYS 68 HA 0.04 0.18 0.60 -0.75 4.32 4.38 1l3oA31 LYS 68 HB2 0.06 0.15 0.07 -0.04 1.87 2.11 1l3oA31 LYS 68 HB3 0.04 -0.01 0.15 -0.04 1.79 1.93 1l3oA31 LYS 68 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 1l3oA31 LYS 68 HG3 0.03 -0.07 0.05 -0.04 1.46 1.42 1l3oA31 LYS 68 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1l3oA31 LYS 68 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1l3oA31 LYS 68 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 1l3oA31 LYS 68 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97