============================================================================= 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 -2.926 -1.604 -7.916 -99.200 -91.000 PHE 15 1.000 -1.773 -1.623 -4.536 -99.200 -91.000 HIS 17 0.900 -7.864 -4.308 -0.199 -99.200 -91.000 HIS 20 0.900 0.381 -4.591 3.720 -99.200 -91.000 HIS 30 0.900 -9.966 1.228 3.084 -99.200 -91.000 HIS 45 0.900 6.640 5.576 -6.791 -99.200 -91.000 HIS 53 0.900 5.401 0.105 3.170 -99.200 -91.000 HIS 66 0.900 7.410 -1.044 -7.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA10 ALA 1 HA -0.01 0.03 0.12 -0.75 4.34 3.72 1l3oA10 ALA 1 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1l3oA10 ASP 2 H 0.06 0.09 0.02 -0.55 8.40 8.01 1l3oA10 ASP 2 HA 0.12 0.17 0.76 -0.75 4.63 4.92 1l3oA10 ASP 2 HB2 0.05 0.07 0.01 -0.04 2.71 2.79 1l3oA10 ASP 2 HB3 0.05 -0.03 0.18 -0.04 2.70 2.85 1l3oA10 VAL 3 H 0.07 0.20 0.13 -0.55 8.24 8.09 1l3oA10 VAL 3 HA 0.11 0.03 0.90 -0.75 4.13 4.42 1l3oA10 VAL 3 HB 0.06 0.02 0.15 -0.04 2.12 2.31 1l3oA10 VAL 3 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1l3oA10 VAL 3 HG23 0.06 -0.02 -0.05 -0.04 0.95 0.91 1l3oA10 VAL 4 H 0.17 0.65 0.18 -0.55 8.24 8.69 1l3oA10 VAL 4 HA 0.03 0.13 0.81 -0.75 4.13 4.35 1l3oA10 VAL 4 HB 0.18 0.06 0.09 -0.04 2.12 2.41 1l3oA10 VAL 4 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1l3oA10 VAL 4 HG23 0.10 0.01 -0.10 -0.04 0.95 0.92 1l3oA10 THR 5 H -0.02 0.28 0.14 -0.55 8.28 8.14 1l3oA10 THR 5 HA 0.11 -0.07 0.89 -0.75 4.39 4.56 1l3oA10 THR 5 HB 0.02 0.06 0.05 -0.04 4.32 4.41 1l3oA10 THR 5 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.05 1l3oA10 TYR 6 H 0.19 0.07 0.13 -0.55 8.29 8.13 1l3oA10 TYR 6 HA -0.13 0.17 0.78 -0.75 4.56 4.62 1l3oA10 TYR 6 HB2 0.01 -0.03 0.11 -0.04 3.06 3.12 1l3oA10 TYR 6 HB3 0.00 0.06 -0.04 -0.04 2.98 2.95 1l3oA10 TYR 6 HD2 -0.46 -0.10 -0.21 -0.04 7.15 6.34 1l3oA10 TYR 6 HE2 -0.50 0.12 -0.01 -0.04 6.85 6.43 1l3oA10 GLU 7 H -0.04 0.25 0.11 -0.55 8.60 8.37 1l3oA10 GLU 7 HA 0.07 0.04 0.67 -0.75 4.29 4.31 1l3oA10 GLU 7 HB2 -0.02 0.03 0.15 -0.04 2.09 2.22 1l3oA10 GLU 7 HB3 0.02 0.06 0.01 -0.04 1.99 2.03 1l3oA10 GLU 7 HG2 0.03 -0.08 -0.33 -0.04 2.34 1.92 1l3oA10 GLU 7 HG3 -0.03 0.11 -0.10 -0.04 2.34 2.28 1l3oA10 ASN 8 H 0.10 0.25 0.03 -0.55 8.53 8.36 1l3oA10 ASN 8 HA 0.04 0.17 0.74 -0.75 4.76 4.95 1l3oA10 ASN 8 HB2 0.11 0.01 -0.13 -0.04 2.88 2.84 1l3oA10 ASN 8 HB3 0.09 -0.01 -0.03 -0.04 2.79 2.80 1l3oA10 ASN 8 HD21 0.32 0.58 0.08 -0.04 7.03 7.97 1l3oA10 ASN 8 HD22 0.23 0.20 0.05 -0.04 7.74 8.18 1l3oA10 ALA 9 H 0.01 0.17 0.13 -0.55 8.40 8.17 1l3oA10 ALA 9 HA 0.01 0.10 0.29 -0.75 4.34 3.98 1l3oA10 ALA 9 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1l3oA10 ALA 10 H -0.04 -0.05 -0.44 -0.55 8.40 7.32 1l3oA10 ALA 10 HA -0.09 0.10 0.48 -0.75 4.34 4.07 1l3oA10 ALA 10 HB3 -0.37 -0.00 0.01 -0.04 1.41 1.00 1l3oA10 GLY 11 H 0.04 0.38 -0.40 -0.55 8.43 7.90 1l3oA10 GLY 11 HA2 0.08 -0.05 0.38 -0.51 4.01 3.91 1l3oA10 GLY 11 HA3 0.13 0.30 0.62 -0.51 4.01 4.55 1l3oA10 ASN 12 H 0.10 0.12 0.20 -0.55 8.53 8.40 1l3oA10 ASN 12 HA 0.16 0.26 0.92 -0.75 4.76 5.35 1l3oA10 ASN 12 HB2 0.09 -0.05 -0.00 -0.04 2.88 2.88 1l3oA10 ASN 12 HB3 0.08 -0.08 0.15 -0.04 2.79 2.90 1l3oA10 ASN 12 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 1l3oA10 ASN 12 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 1l3oA10 VAL 13 H 0.15 0.15 0.25 -0.55 8.24 8.23 1l3oA10 VAL 13 HA 0.01 0.53 0.68 -0.75 4.13 4.59 1l3oA10 VAL 13 HB -0.18 0.08 -0.31 -0.04 2.12 1.67 1l3oA10 VAL 13 HG13 0.26 0.02 0.00 -0.04 0.97 1.20 1l3oA10 VAL 13 HG23 -0.16 0.01 -0.14 -0.04 0.95 0.62 1l3oA10 THR 14 H 0.15 -0.13 0.16 -0.55 8.28 7.91 1l3oA10 THR 14 HA 0.15 0.01 0.46 -0.75 4.39 4.25 1l3oA10 THR 14 HB 0.09 0.27 -0.13 -0.04 4.32 4.50 1l3oA10 THR 14 HG23 0.10 -0.02 -0.06 -0.04 1.22 1.20 1l3oA10 PHE 15 H 0.28 0.56 0.21 -0.55 8.34 8.84 1l3oA10 PHE 15 HA -0.16 0.19 0.69 -0.75 4.62 4.58 1l3oA10 PHE 15 HB2 0.11 -0.05 0.04 -0.04 3.15 3.21 1l3oA10 PHE 15 HB3 0.03 0.02 -0.00 -0.04 3.06 3.07 1l3oA10 PHE 15 HD2 -0.10 -0.04 -0.21 -0.04 7.28 6.89 1l3oA10 PHE 15 HE2 -0.48 -0.04 -0.08 -0.04 7.38 6.74 1l3oA10 PHE 15 HZ -1.28 -0.02 -0.12 -0.04 7.32 5.86 1l3oA10 ASP 16 H -0.04 0.34 -0.04 -0.55 8.40 8.12 1l3oA10 ASP 16 HA 0.09 -0.02 0.67 -0.75 4.63 4.62 1l3oA10 ASP 16 HB2 0.20 0.00 0.13 -0.04 2.71 3.00 1l3oA10 ASP 16 HB3 0.11 -0.22 0.09 -0.04 2.70 2.64 1l3oA10 HIS 17 H 0.12 0.39 0.40 -0.55 8.41 8.77 1l3oA10 HIS 17 HA 0.07 0.11 0.78 -0.75 4.63 4.84 1l3oA10 HIS 17 HB2 0.07 -0.09 -0.16 -0.04 3.26 3.04 1l3oA10 HIS 17 HB3 0.06 0.11 0.09 -0.04 3.20 3.42 1l3oA10 HIS 17 HD2 0.10 -0.01 0.03 -0.04 6.97 7.05 1l3oA10 HIS 17 HE1 0.17 -0.07 -0.06 -0.04 7.75 7.74 1l3oA10 LYS 18 H 0.08 0.58 0.26 -0.55 8.42 8.79 1l3oA10 LYS 18 HA 0.05 0.18 0.50 -0.75 4.32 4.30 1l3oA10 LYS 18 HB2 0.07 0.03 0.16 -0.04 1.87 2.09 1l3oA10 LYS 18 HB3 0.06 -0.11 0.13 -0.04 1.79 1.83 1l3oA10 LYS 18 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.45 1l3oA10 LYS 18 HG3 0.04 0.00 -0.11 -0.04 1.46 1.35 1l3oA10 LYS 18 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1l3oA10 LYS 18 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 1l3oA10 LYS 18 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1l3oA10 LYS 18 HE3 0.03 0.04 -0.03 -0.04 2.99 3.00 1l3oA10 ALA 19 H 0.07 0.11 0.05 -0.55 8.40 8.07 1l3oA10 ALA 19 HA 0.03 0.09 0.13 -0.75 4.34 3.84 1l3oA10 ALA 19 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1l3oA10 HIS 20 H 0.18 0.03 -0.29 -0.55 8.41 7.78 1l3oA10 HIS 20 HA -0.02 0.11 0.55 -0.75 4.63 4.52 1l3oA10 HIS 20 HB2 -0.07 0.21 0.04 -0.04 3.26 3.41 1l3oA10 HIS 20 HB3 -0.05 0.02 -0.04 -0.04 3.20 3.08 1l3oA10 HIS 20 HD2 -0.02 0.01 0.02 -0.04 6.97 6.93 1l3oA10 HIS 20 HE1 0.02 0.08 0.08 -0.04 7.75 7.88 1l3oA10 ALA 21 H 0.05 0.23 -0.42 -0.55 8.40 7.71 1l3oA10 ALA 21 HA 0.03 -0.15 0.15 -0.75 4.34 3.62 1l3oA10 ALA 21 HB3 0.03 0.06 0.03 -0.04 1.41 1.49 1l3oA10 GLU 22 H 0.03 0.60 -0.20 -0.55 8.60 8.48 1l3oA10 GLU 22 HA 0.01 0.01 0.37 -0.75 4.29 3.93 1l3oA10 GLU 22 HB2 0.01 0.18 0.04 -0.04 2.09 2.28 1l3oA10 GLU 22 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1l3oA10 GLU 22 HG2 0.03 0.06 -0.28 -0.04 2.34 2.11 1l3oA10 GLU 22 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.19 1l3oA10 LYS 23 H -0.00 0.40 -0.40 -0.55 8.42 7.86 1l3oA10 LYS 23 HA -0.01 0.09 0.81 -0.75 4.32 4.45 1l3oA10 LYS 23 HB2 -0.06 0.12 0.14 -0.04 1.87 2.03 1l3oA10 LYS 23 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.73 1l3oA10 LYS 23 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.32 1l3oA10 LYS 23 HG3 -0.04 0.05 -0.05 -0.04 1.46 1.38 1l3oA10 LYS 23 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 1l3oA10 LYS 23 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 1l3oA10 LYS 23 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 1l3oA10 LYS 23 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1l3oA10 LEU 24 H 0.01 0.46 0.16 -0.55 8.37 8.46 1l3oA10 LEU 24 HA 0.00 0.16 0.60 -0.75 4.35 4.36 1l3oA10 LEU 24 HB2 0.04 -0.04 -0.24 -0.04 1.64 1.36 1l3oA10 LEU 24 HB3 0.02 -0.10 0.08 -0.04 1.64 1.59 1l3oA10 LEU 24 HG -0.01 0.10 -0.06 -0.04 1.64 1.62 1l3oA10 LEU 24 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1l3oA10 LEU 24 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 1l3oA10 GLY 25 H 0.02 0.69 -0.02 -0.55 8.43 8.58 1l3oA10 GLY 25 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 1l3oA10 GLY 25 HA3 0.02 -0.01 0.15 -0.51 4.01 3.66 1l3oA10 CYS 26 H 0.04 0.57 -0.24 -0.55 8.50 8.32 1l3oA10 CYS 26 HA 0.12 0.04 0.34 -0.75 4.58 4.33 1l3oA10 CYS 26 HB2 0.07 -0.01 0.07 -0.04 2.97 3.06 1l3oA10 CYS 26 HB3 0.15 -0.02 0.05 -0.04 2.97 3.11 1l3oA10 ASP 27 H 0.05 0.19 -0.17 -0.55 8.40 7.92 1l3oA10 ASP 27 HA 0.07 0.23 0.27 -0.75 4.63 4.45 1l3oA10 ASP 27 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 1l3oA10 ASP 27 HB3 0.03 0.03 0.02 -0.04 2.70 2.74 1l3oA10 ALA 28 H 0.02 0.25 -0.11 -0.55 8.40 8.01 1l3oA10 ALA 28 HA -0.00 0.03 0.32 -0.75 4.34 3.94 1l3oA10 ALA 28 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1l3oA10 CYS 29 H -0.04 0.53 -0.37 -0.55 8.50 8.07 1l3oA10 CYS 29 HA -0.16 0.09 0.78 -0.75 4.58 4.53 1l3oA10 CYS 29 HB2 -0.22 0.03 0.03 -0.04 2.97 2.77 1l3oA10 CYS 29 HB3 -0.73 -0.02 0.03 -0.04 2.97 2.21 1l3oA10 HIS 30 H 0.03 0.52 -0.13 -0.55 8.41 8.29 1l3oA10 HIS 30 HA 0.02 0.11 0.70 -0.75 4.63 4.72 1l3oA10 HIS 30 HB2 0.03 0.02 -0.15 -0.04 3.26 3.12 1l3oA10 HIS 30 HB3 0.03 -0.05 -0.14 -0.04 3.20 2.99 1l3oA10 HIS 30 HD2 0.06 -0.02 -0.05 -0.04 6.97 6.92 1l3oA10 HIS 30 HE1 0.10 0.11 0.06 -0.04 7.75 7.97 1l3oA10 GLU 31 H 0.07 0.18 -0.02 -0.55 8.60 8.29 1l3oA10 GLU 31 HA 0.04 0.07 0.28 -0.75 4.29 3.93 1l3oA10 GLU 31 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 1l3oA10 GLU 31 HB3 0.02 0.02 0.04 -0.04 1.99 2.04 1l3oA10 GLU 31 HG2 0.04 0.00 0.06 -0.04 2.34 2.41 1l3oA10 GLU 31 HG3 0.03 0.03 0.12 -0.04 2.34 2.47 1l3oA10 GLY 32 H 0.06 0.59 0.14 -0.55 8.43 8.67 1l3oA10 GLY 32 HA2 0.02 -0.08 0.37 -0.51 4.01 3.81 1l3oA10 GLY 32 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 1l3oA10 THR 33 H 0.01 0.05 0.06 -0.55 8.28 7.85 1l3oA10 THR 33 HA -0.02 0.01 0.34 -0.75 4.39 3.97 1l3oA10 THR 33 HB 0.01 0.13 -0.08 -0.04 4.32 4.34 1l3oA10 THR 33 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1l3oA10 PRO 34 HA -0.26 0.07 0.28 -0.51 4.44 4.02 1l3oA10 PRO 34 HB2 -0.52 0.04 -0.05 -0.04 2.28 1.71 1l3oA10 PRO 34 HB3 -0.47 0.01 0.02 -0.04 2.02 1.54 1l3oA10 PRO 34 HG2 -0.11 0.03 0.08 -0.04 2.03 1.98 1l3oA10 PRO 34 HG3 -0.09 0.03 0.05 -0.04 2.03 1.97 1l3oA10 PRO 34 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 1l3oA10 PRO 34 HD3 -0.05 0.07 0.07 -0.04 3.65 3.71 1l3oA10 ALA 35 H -0.08 0.27 0.21 -0.55 8.40 8.25 1l3oA10 ALA 35 HA -0.03 0.06 0.58 -0.75 4.34 4.19 1l3oA10 ALA 35 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 1l3oA10 LYS 36 H 0.03 0.12 0.14 -0.55 8.42 8.15 1l3oA10 LYS 36 HA 0.10 0.08 0.61 -0.75 4.32 4.36 1l3oA10 LYS 36 HB2 0.06 -0.12 0.13 -0.04 1.87 1.90 1l3oA10 LYS 36 HB3 0.03 0.05 0.13 -0.04 1.79 1.95 1l3oA10 LYS 36 HG2 0.02 0.02 0.10 -0.04 1.46 1.57 1l3oA10 LYS 36 HG3 0.04 0.04 -0.10 -0.04 1.46 1.39 1l3oA10 LYS 36 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1l3oA10 LYS 36 HD3 0.02 0.04 0.00 -0.04 1.68 1.69 1l3oA10 LYS 36 HE2 0.03 0.03 -0.07 -0.04 2.99 2.95 1l3oA10 LYS 36 HE3 0.05 -0.11 0.00 -0.04 2.99 2.89 1l3oA10 ILE 37 H 0.12 0.01 0.23 -0.55 8.25 8.06 1l3oA10 ILE 37 HA 0.06 0.25 0.76 -0.75 4.18 4.50 1l3oA10 ILE 37 HB 0.06 -0.09 0.01 -0.04 1.89 1.83 1l3oA10 ILE 37 HG12 0.13 0.10 -0.13 -0.04 1.49 1.55 1l3oA10 ILE 37 HG13 0.17 -0.03 0.07 -0.04 1.21 1.39 1l3oA10 ILE 37 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1l3oA10 ILE 37 HD13 -0.13 0.01 0.07 -0.04 0.88 0.79 1l3oA10 ALA 38 H 0.10 -0.09 0.07 -0.55 8.40 7.93 1l3oA10 ALA 38 HA 0.10 -0.04 0.38 -0.75 4.34 4.03 1l3oA10 ALA 38 HB3 0.05 0.05 0.05 -0.04 1.41 1.53 1l3oA10 ILE 39 H 0.18 0.11 0.11 -0.55 8.25 8.11 1l3oA10 ILE 39 HA 0.07 0.07 0.74 -0.75 4.18 4.30 1l3oA10 ILE 39 HB 0.26 0.00 0.10 -0.04 1.89 2.22 1l3oA10 ILE 39 HG12 0.15 -0.14 -0.13 -0.04 1.49 1.32 1l3oA10 ILE 39 HG13 0.11 0.08 -0.06 -0.04 1.21 1.30 1l3oA10 ILE 39 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.69 1l3oA10 ILE 39 HD13 -0.03 0.06 -0.21 -0.04 0.88 0.65 1l3oA10 ASP 40 H 0.06 0.06 0.33 -0.55 8.40 8.31 1l3oA10 ASP 40 HA 0.13 0.20 0.54 -0.75 4.63 4.76 1l3oA10 ASP 40 HB2 0.05 0.03 0.14 -0.04 2.71 2.90 1l3oA10 ASP 40 HB3 0.10 0.20 -0.17 -0.04 2.70 2.78 1l3oA10 LYS 41 H 0.01 0.23 0.10 -0.55 8.42 8.21 1l3oA10 LYS 41 HA -0.22 0.11 0.37 -0.75 4.32 3.84 1l3oA10 LYS 41 HB2 -0.14 0.10 0.09 -0.04 1.87 1.88 1l3oA10 LYS 41 HB3 -0.11 0.01 0.11 -0.04 1.79 1.76 1l3oA10 LYS 41 HG2 -0.01 -0.13 0.06 -0.04 1.46 1.34 1l3oA10 LYS 41 HG3 -0.02 0.08 -0.13 -0.04 1.46 1.34 1l3oA10 LYS 41 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.67 1l3oA10 LYS 41 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1l3oA10 LYS 41 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1l3oA10 LYS 41 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 1l3oA10 LYS 42 H 0.02 -0.13 -0.66 -0.55 8.42 7.09 1l3oA10 LYS 42 HA 0.02 0.24 0.75 -0.75 4.32 4.57 1l3oA10 LYS 42 HB2 0.01 0.01 0.00 -0.04 1.87 1.85 1l3oA10 LYS 42 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1l3oA10 LYS 42 HG2 0.02 0.03 -0.11 -0.04 1.46 1.35 1l3oA10 LYS 42 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1l3oA10 LYS 42 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1l3oA10 LYS 42 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1l3oA10 LYS 42 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1l3oA10 LYS 42 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1l3oA10 SER 43 H 0.03 -0.03 0.11 -0.55 8.46 8.03 1l3oA10 SER 43 HA 0.01 0.12 0.58 -0.75 4.49 4.45 1l3oA10 SER 43 HB2 0.03 -0.31 0.42 -0.04 3.95 4.05 1l3oA10 SER 43 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1l3oA10 ALA 44 H 0.03 0.32 0.24 -0.55 8.40 8.45 1l3oA10 ALA 44 HA -0.08 0.11 0.24 -0.75 4.34 3.86 1l3oA10 ALA 44 HB3 0.01 -0.04 -0.10 -0.04 1.41 1.24 1l3oA10 HIS 45 H 0.13 0.05 -0.65 -0.55 8.41 7.40 1l3oA10 HIS 45 HA -0.02 0.16 0.65 -0.75 4.63 4.66 1l3oA10 HIS 45 HB2 0.01 -0.01 -0.09 -0.04 3.26 3.14 1l3oA10 HIS 45 HB3 0.01 0.06 -0.01 -0.04 3.20 3.22 1l3oA10 HIS 45 HD2 0.02 -0.04 -0.36 -0.04 6.97 6.55 1l3oA10 HIS 45 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 1l3oA10 LYS 46 H 0.04 0.28 -0.24 -0.55 8.42 7.95 1l3oA10 LYS 46 HA 0.02 0.13 0.72 -0.75 4.32 4.44 1l3oA10 LYS 46 HB2 0.03 0.17 0.18 -0.04 1.87 2.21 1l3oA10 LYS 46 HB3 0.01 -0.12 0.31 -0.04 1.79 1.95 1l3oA10 LYS 46 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1l3oA10 LYS 46 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1l3oA10 LYS 46 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1l3oA10 LYS 46 HD3 0.01 -0.05 0.04 -0.04 1.68 1.63 1l3oA10 LYS 46 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1l3oA10 LYS 46 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1l3oA10 ASP 47 H -0.01 0.22 0.20 -0.55 8.40 8.26 1l3oA10 ASP 47 HA -0.03 0.15 0.78 -0.75 4.63 4.77 1l3oA10 ASP 47 HB2 -0.01 0.06 -0.21 -0.04 2.71 2.50 1l3oA10 ASP 47 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 1l3oA10 ALA 48 H -0.04 0.12 0.16 -0.55 8.40 8.10 1l3oA10 ALA 48 HA -0.08 0.06 0.38 -0.75 4.34 3.95 1l3oA10 ALA 48 HB3 -0.07 0.00 -0.05 -0.04 1.41 1.26 1l3oA10 CYS 49 H -0.14 0.15 0.14 -0.55 8.50 8.11 1l3oA10 CYS 49 HA -0.22 0.03 0.41 -0.75 4.58 4.04 1l3oA10 CYS 49 HB2 -0.33 0.20 0.21 -0.04 2.97 3.01 1l3oA10 CYS 49 HB3 -0.50 0.05 0.05 -0.04 2.97 2.53 1l3oA10 LYS 50 H -0.18 0.71 -0.09 -0.55 8.42 8.30 1l3oA10 LYS 50 HA -0.13 0.03 0.31 -0.75 4.32 3.77 1l3oA10 LYS 50 HB2 -0.08 -0.07 -0.40 -0.04 1.87 1.28 1l3oA10 LYS 50 HB3 -0.07 0.04 -0.21 -0.04 1.79 1.51 1l3oA10 LYS 50 HG2 -0.16 0.06 0.07 -0.04 1.46 1.40 1l3oA10 LYS 50 HG3 -0.08 -0.14 -0.50 -0.04 1.46 0.70 1l3oA10 LYS 50 HD2 -0.14 -0.08 -0.03 -0.04 1.69 1.39 1l3oA10 LYS 50 HD3 -0.27 -0.07 0.01 -0.04 1.68 1.31 1l3oA10 LYS 50 HE2 -0.06 0.17 -0.28 -0.04 2.99 2.77 1l3oA10 LYS 50 HE3 -0.07 -0.09 -0.08 -0.04 2.99 2.70 1l3oA10 THR 51 H -0.06 0.66 -0.14 -0.55 8.28 8.19 1l3oA10 THR 51 HA -0.01 0.04 0.17 -0.75 4.39 3.83 1l3oA10 THR 51 HB -0.03 0.04 0.08 -0.04 4.32 4.38 1l3oA10 THR 51 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 1l3oA10 CYS 52 H -0.02 0.15 -0.38 -0.55 8.50 7.70 1l3oA10 CYS 52 HA 0.01 0.03 0.59 -0.75 4.58 4.46 1l3oA10 CYS 52 HB2 0.00 -0.07 0.12 -0.04 2.97 2.98 1l3oA10 CYS 52 HB3 0.07 0.08 0.18 -0.04 2.97 3.25 1l3oA10 HIS 53 H 0.17 0.41 -0.03 -0.55 8.41 8.41 1l3oA10 HIS 53 HA -0.03 0.05 0.09 -0.75 4.63 3.98 1l3oA10 HIS 53 HB2 -0.05 0.08 0.08 -0.04 3.26 3.33 1l3oA10 HIS 53 HB3 -0.04 0.09 -0.22 -0.04 3.20 2.98 1l3oA10 HIS 53 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.89 1l3oA10 HIS 53 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1l3oA10 LYS 54 H 0.06 0.64 -0.17 -0.55 8.42 8.39 1l3oA10 LYS 54 HA 0.01 -0.08 0.32 -0.75 4.32 3.82 1l3oA10 LYS 54 HB2 0.00 0.09 0.06 -0.04 1.87 1.99 1l3oA10 LYS 54 HB3 -0.00 -0.07 -0.10 -0.04 1.79 1.58 1l3oA10 LYS 54 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1l3oA10 LYS 54 HG3 -0.01 0.16 -0.23 -0.04 1.46 1.34 1l3oA10 LYS 54 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1l3oA10 LYS 54 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1l3oA10 LYS 54 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1l3oA10 LYS 54 HE3 -0.03 -0.04 -0.21 -0.04 2.99 2.66 1l3oA10 SER 55 H 0.01 0.50 -0.16 -0.55 8.46 8.26 1l3oA10 SER 55 HA -0.01 -0.08 0.39 -0.75 4.49 4.04 1l3oA10 SER 55 HB2 -0.01 -0.13 0.09 -0.04 3.95 3.86 1l3oA10 SER 55 HB3 -0.00 0.02 0.19 -0.04 3.93 4.09 1l3oA10 ASN 56 H -0.01 0.69 -0.05 -0.55 8.53 8.61 1l3oA10 ASN 56 HA -0.03 0.08 0.12 -0.75 4.76 4.17 1l3oA10 ASN 56 HB2 -0.02 0.04 -0.15 -0.04 2.88 2.71 1l3oA10 ASN 56 HB3 -0.03 -0.07 -0.04 -0.04 2.79 2.61 1l3oA10 ASN 56 HD21 -0.02 0.66 0.40 -0.04 7.03 8.03 1l3oA10 ASN 56 HD22 -0.02 -0.13 0.10 -0.04 7.74 7.65 1l3oA10 ASN 57 H -0.06 0.07 0.09 -0.55 8.53 8.08 1l3oA10 ASN 57 HA -0.10 -0.06 0.34 -0.75 4.76 4.18 1l3oA10 ASN 57 HB2 -0.07 0.13 -0.10 -0.04 2.88 2.80 1l3oA10 ASN 57 HB3 -0.09 -0.03 0.08 -0.04 2.79 2.70 1l3oA10 ASN 57 HD21 -0.06 -0.01 0.05 -0.04 7.03 6.97 1l3oA10 ASN 57 HD22 -0.04 -0.00 0.02 -0.04 7.74 7.67 1l3oA10 GLY 58 H -0.18 0.05 -0.11 -0.55 8.43 7.65 1l3oA10 GLY 58 HA2 -0.54 -0.01 0.30 -0.51 4.01 3.24 1l3oA10 GLY 58 HA3 -1.14 0.12 0.54 -0.51 4.01 3.02 1l3oA10 PRO 59 HA -0.05 0.06 0.18 -0.51 4.44 4.13 1l3oA10 PRO 59 HB2 0.01 -0.16 -0.05 -0.04 2.28 2.05 1l3oA10 PRO 59 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1l3oA10 PRO 59 HG2 0.06 0.08 -0.10 -0.04 2.03 2.03 1l3oA10 PRO 59 HG3 -0.01 0.11 0.08 -0.04 2.03 2.16 1l3oA10 PRO 59 HD2 -0.26 0.14 0.16 -0.04 3.68 3.69 1l3oA10 PRO 59 HD3 -0.16 0.08 0.14 -0.04 3.65 3.66 1l3oA10 THR 60 H 0.01 0.14 -0.05 -0.55 8.28 7.83 1l3oA10 THR 60 HA 0.03 0.02 0.41 -0.75 4.39 4.10 1l3oA10 THR 60 HB 0.01 0.05 0.00 -0.04 4.32 4.34 1l3oA10 THR 60 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 1l3oA10 LYS 61 H 0.03 0.11 -0.10 -0.55 8.42 7.90 1l3oA10 LYS 61 HA 0.01 0.23 0.52 -0.75 4.32 4.33 1l3oA10 LYS 61 HB2 0.01 0.07 -0.21 -0.04 1.87 1.70 1l3oA10 LYS 61 HB3 0.02 -0.11 0.05 -0.04 1.79 1.72 1l3oA10 LYS 61 HG2 0.01 -0.02 0.18 -0.04 1.46 1.59 1l3oA10 LYS 61 HG3 0.01 0.10 0.13 -0.04 1.46 1.65 1l3oA10 LYS 61 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1l3oA10 LYS 61 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 1l3oA10 LYS 61 HE2 0.01 -0.01 0.05 -0.04 2.99 2.99 1l3oA10 LYS 61 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 1l3oA10 CYS 62 H 0.04 0.17 -0.01 -0.55 8.50 8.15 1l3oA10 CYS 62 HA 0.15 0.07 0.38 -0.75 4.58 4.42 1l3oA10 CYS 62 HB2 0.06 0.08 0.28 -0.04 2.97 3.35 1l3oA10 CYS 62 HB3 0.09 0.06 0.07 -0.04 2.97 3.15 1l3oA10 GLY 63 H 0.06 0.64 0.26 -0.55 8.43 8.84 1l3oA10 GLY 63 HA2 0.08 0.35 0.31 -0.51 4.01 4.25 1l3oA10 GLY 63 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1l3oA10 GLY 64 H 0.04 -0.03 -0.50 -0.55 8.43 7.40 1l3oA10 GLY 64 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 1l3oA10 GLY 64 HA3 0.03 -0.12 0.10 -0.51 4.01 3.51 1l3oA10 CYS 65 H 0.05 0.33 -0.58 -0.55 8.50 7.75 1l3oA10 CYS 65 HA -0.01 0.18 0.78 -0.75 4.58 4.77 1l3oA10 CYS 65 HB2 -0.08 -0.03 0.09 -0.04 2.97 2.90 1l3oA10 CYS 65 HB3 -0.28 -0.04 -0.04 -0.04 2.97 2.56 1l3oA10 HIS 66 H 0.14 0.48 0.10 -0.55 8.41 8.58 1l3oA10 HIS 66 HA 0.06 0.18 0.32 -0.75 4.63 4.43 1l3oA10 HIS 66 HB2 0.05 -0.08 -0.06 -0.04 3.26 3.13 1l3oA10 HIS 66 HB3 0.05 0.16 -0.21 -0.04 3.20 3.16 1l3oA10 HIS 66 HD2 0.08 -0.04 0.02 -0.04 6.97 6.97 1l3oA10 HIS 66 HE1 0.09 -0.13 -0.12 -0.04 7.75 7.55 1l3oA10 ILE 67 H 0.12 0.51 0.19 -0.55 8.25 8.51 1l3oA10 ILE 67 HA 0.06 0.06 0.35 -0.75 4.18 3.90 1l3oA10 ILE 67 HB 0.07 -0.16 0.16 -0.04 1.89 1.92 1l3oA10 ILE 67 HG12 0.07 0.21 0.07 -0.04 1.49 1.80 1l3oA10 ILE 67 HG13 0.05 -0.11 0.01 -0.04 1.21 1.12 1l3oA10 ILE 67 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1l3oA10 ILE 67 HD13 0.05 0.02 -0.05 -0.04 0.88 0.86 1l3oA10 LYS 68 H 0.05 0.36 0.12 -0.55 8.42 8.39 1l3oA10 LYS 68 HA 0.03 0.09 0.39 -0.75 4.32 4.08 1l3oA10 LYS 68 HB2 0.05 0.21 -0.16 -0.04 1.87 1.93 1l3oA10 LYS 68 HB3 0.05 0.01 0.02 -0.04 1.79 1.82 1l3oA10 LYS 68 HG2 0.03 -0.05 0.07 -0.04 1.46 1.47 1l3oA10 LYS 68 HG3 0.02 -0.01 0.07 -0.04 1.46 1.51 1l3oA10 LYS 68 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 1l3oA10 LYS 68 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 1l3oA10 LYS 68 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1l3oA10 LYS 68 HE3 0.02 0.15 -0.00 -0.04 2.99 3.12