============================================================================= 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 -3.061 -2.268 -7.844 -99.200 -91.000 PHE 15 1.000 -1.984 -1.835 -4.430 -99.200 -91.000 HIS 17 0.900 -8.463 -4.579 -0.509 -99.200 -91.000 HIS 20 0.900 -0.317 -4.773 4.427 -99.200 -91.000 HIS 30 0.900 -10.436 1.171 2.527 -99.200 -91.000 HIS 45 0.900 6.486 5.498 -6.467 -99.200 -91.000 HIS 53 0.900 5.073 -0.627 3.824 -99.200 -91.000 HIS 66 0.900 7.223 -1.037 -7.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA12 ALA 1 HA 0.00 0.03 0.18 -0.75 4.34 3.80 1l3oA12 ALA 1 HB3 -0.01 -0.03 -0.00 -0.04 1.41 1.33 1l3oA12 ASP 2 H 0.01 0.12 0.03 -0.55 8.40 8.02 1l3oA12 ASP 2 HA 0.09 -0.26 0.40 -0.75 4.63 4.10 1l3oA12 ASP 2 HB2 0.03 0.17 -0.29 -0.04 2.71 2.57 1l3oA12 ASP 2 HB3 0.04 -0.04 -0.02 -0.04 2.70 2.64 1l3oA12 VAL 3 H 0.14 -0.26 0.23 -0.55 8.24 7.80 1l3oA12 VAL 3 HA 0.09 -0.06 0.43 -0.75 4.13 3.83 1l3oA12 VAL 3 HB 0.06 0.29 0.14 -0.04 2.12 2.56 1l3oA12 VAL 3 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 1l3oA12 VAL 3 HG23 0.06 -0.05 -0.05 -0.04 0.95 0.87 1l3oA12 VAL 4 H 0.15 0.42 0.26 -0.55 8.24 8.51 1l3oA12 VAL 4 HA 0.09 0.22 0.60 -0.75 4.13 4.27 1l3oA12 VAL 4 HB 0.16 -0.09 0.10 -0.04 2.12 2.24 1l3oA12 VAL 4 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1l3oA12 VAL 4 HG23 0.16 0.00 -0.13 -0.04 0.95 0.94 1l3oA12 THR 5 H 0.09 0.24 0.19 -0.55 8.28 8.25 1l3oA12 THR 5 HA 0.23 0.15 0.95 -0.75 4.39 4.96 1l3oA12 THR 5 HB 0.07 0.01 0.11 -0.04 4.32 4.48 1l3oA12 THR 5 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.08 1l3oA12 TYR 6 H 0.33 0.29 0.04 -0.55 8.29 8.39 1l3oA12 TYR 6 HA -0.01 0.18 0.86 -0.75 4.56 4.83 1l3oA12 TYR 6 HB2 0.22 -0.06 0.08 -0.04 3.06 3.26 1l3oA12 TYR 6 HB3 0.06 0.05 -0.05 -0.04 2.98 2.99 1l3oA12 TYR 6 HD2 -0.11 -0.06 -0.35 -0.04 7.15 6.59 1l3oA12 TYR 6 HE2 -0.61 0.00 -0.06 -0.04 6.85 6.14 1l3oA12 GLU 7 H 0.06 0.27 0.08 -0.55 8.60 8.46 1l3oA12 GLU 7 HA 0.09 -0.01 0.63 -0.75 4.29 4.24 1l3oA12 GLU 7 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 1l3oA12 GLU 7 HB3 0.04 0.06 0.02 -0.04 1.99 2.06 1l3oA12 GLU 7 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.26 1l3oA12 GLU 7 HG3 0.05 -0.00 -0.18 -0.04 2.34 2.16 1l3oA12 ASN 8 H 0.10 0.09 -0.09 -0.55 8.53 8.09 1l3oA12 ASN 8 HA 0.06 0.21 0.63 -0.75 4.76 4.90 1l3oA12 ASN 8 HB2 0.12 -0.10 0.13 -0.04 2.88 2.99 1l3oA12 ASN 8 HB3 0.10 0.03 0.03 -0.04 2.79 2.90 1l3oA12 ASN 8 HD21 0.26 0.31 0.10 -0.04 7.03 7.66 1l3oA12 ASN 8 HD22 0.20 0.24 0.11 -0.04 7.74 8.25 1l3oA12 ALA 9 H 0.04 -0.02 0.15 -0.55 8.40 8.02 1l3oA12 ALA 9 HA 0.02 0.22 0.63 -0.75 4.34 4.45 1l3oA12 ALA 9 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 1l3oA12 ALA 10 H -0.01 -0.04 0.16 -0.55 8.40 7.96 1l3oA12 ALA 10 HA -0.04 0.16 0.47 -0.75 4.34 4.18 1l3oA12 ALA 10 HB3 -0.16 0.01 0.10 -0.04 1.41 1.33 1l3oA12 GLY 11 H 0.05 -0.12 -0.48 -0.55 8.43 7.33 1l3oA12 GLY 11 HA2 0.07 0.05 0.36 -0.51 4.01 3.98 1l3oA12 GLY 11 HA3 0.10 0.28 0.55 -0.51 4.01 4.44 1l3oA12 ASN 12 H 0.09 0.16 0.17 -0.55 8.53 8.40 1l3oA12 ASN 12 HA 0.15 0.17 0.90 -0.75 4.76 5.22 1l3oA12 ASN 12 HB2 0.10 0.05 -0.14 -0.04 2.88 2.85 1l3oA12 ASN 12 HB3 0.08 -0.11 0.12 -0.04 2.79 2.83 1l3oA12 ASN 12 HD21 0.07 0.10 -0.13 -0.04 7.03 7.03 1l3oA12 ASN 12 HD22 0.05 -0.00 -0.09 -0.04 7.74 7.65 1l3oA12 VAL 13 H 0.11 0.40 0.29 -0.55 8.24 8.49 1l3oA12 VAL 13 HA -0.07 0.49 0.81 -0.75 4.13 4.60 1l3oA12 VAL 13 HB -0.24 0.02 -0.13 -0.04 2.12 1.73 1l3oA12 VAL 13 HG13 0.04 -0.07 -0.08 -0.04 0.97 0.83 1l3oA12 VAL 13 HG23 -0.37 0.03 -0.05 -0.04 0.95 0.52 1l3oA12 THR 14 H -0.13 0.25 0.06 -0.55 8.28 7.91 1l3oA12 THR 14 HA 0.10 0.20 0.77 -0.75 4.39 4.71 1l3oA12 THR 14 HB -0.04 0.04 0.13 -0.04 4.32 4.40 1l3oA12 THR 14 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 1l3oA12 PHE 15 H 0.34 0.75 0.23 -0.55 8.34 9.11 1l3oA12 PHE 15 HA -0.26 0.09 0.73 -0.75 4.62 4.43 1l3oA12 PHE 15 HB2 -0.01 0.12 0.24 -0.04 3.15 3.46 1l3oA12 PHE 15 HB3 -0.19 -0.05 0.09 -0.04 3.06 2.87 1l3oA12 PHE 15 HD2 -0.30 0.01 -0.06 -0.04 7.28 6.90 1l3oA12 PHE 15 HE2 -0.71 -0.01 -0.05 -0.04 7.38 6.57 1l3oA12 PHE 15 HZ -0.75 -0.03 -0.06 -0.04 7.32 6.44 1l3oA12 ASP 16 H -0.33 0.38 0.01 -0.55 8.40 7.91 1l3oA12 ASP 16 HA 0.00 0.06 0.31 -0.75 4.63 4.25 1l3oA12 ASP 16 HB2 -0.74 0.10 0.17 -0.04 2.71 2.19 1l3oA12 ASP 16 HB3 0.07 -0.13 0.16 -0.04 2.70 2.76 1l3oA12 HIS 17 H 0.10 0.64 0.35 -0.55 8.41 8.95 1l3oA12 HIS 17 HA 0.06 0.11 0.15 -0.75 4.63 4.19 1l3oA12 HIS 17 HB2 0.08 0.08 0.20 -0.04 3.26 3.58 1l3oA12 HIS 17 HB3 0.06 -0.06 0.14 -0.04 3.20 3.30 1l3oA12 HIS 17 HD2 0.11 -0.02 0.08 -0.04 6.97 7.09 1l3oA12 HIS 17 HE1 0.11 0.03 -0.01 -0.04 7.75 7.83 1l3oA12 LYS 18 H 0.16 -0.12 -0.09 -0.55 8.42 7.81 1l3oA12 LYS 18 HA 0.11 0.18 0.59 -0.75 4.32 4.43 1l3oA12 LYS 18 HB2 0.08 -0.02 0.11 -0.04 1.87 2.00 1l3oA12 LYS 18 HB3 0.08 -0.05 0.11 -0.04 1.79 1.88 1l3oA12 LYS 18 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1l3oA12 LYS 18 HG3 0.04 0.07 -0.01 -0.04 1.46 1.52 1l3oA12 LYS 18 HD2 0.05 -0.04 -0.11 -0.04 1.69 1.55 1l3oA12 LYS 18 HD3 0.05 -0.02 -0.31 -0.04 1.68 1.36 1l3oA12 LYS 18 HE2 0.03 0.03 -0.05 -0.04 2.99 2.97 1l3oA12 LYS 18 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 1l3oA12 ALA 19 H 0.10 0.01 -0.04 -0.55 8.40 7.91 1l3oA12 ALA 19 HA 0.08 0.10 0.28 -0.75 4.34 4.04 1l3oA12 ALA 19 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1l3oA12 HIS 20 H 0.22 0.53 -0.17 -0.55 8.41 8.45 1l3oA12 HIS 20 HA 0.01 0.11 0.69 -0.75 4.63 4.69 1l3oA12 HIS 20 HB2 0.02 0.12 0.04 -0.04 3.26 3.40 1l3oA12 HIS 20 HB3 -0.00 -0.03 -0.02 -0.04 3.20 3.11 1l3oA12 HIS 20 HD2 -0.02 0.00 -0.01 -0.04 6.97 6.90 1l3oA12 HIS 20 HE1 0.02 0.06 0.02 -0.04 7.75 7.81 1l3oA12 ALA 21 H 0.16 0.27 -0.22 -0.55 8.40 8.06 1l3oA12 ALA 21 HA 0.09 -0.21 0.33 -0.75 4.34 3.79 1l3oA12 ALA 21 HB3 0.12 0.07 0.21 -0.04 1.41 1.75 1l3oA12 GLU 22 H 0.07 0.61 -0.20 -0.55 8.60 8.54 1l3oA12 GLU 22 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 1l3oA12 GLU 22 HB2 0.04 0.22 0.06 -0.04 2.09 2.36 1l3oA12 GLU 22 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1l3oA12 GLU 22 HG2 0.05 0.08 -0.07 -0.04 2.34 2.36 1l3oA12 GLU 22 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 1l3oA12 LYS 23 H 0.02 0.44 -0.28 -0.55 8.42 8.04 1l3oA12 LYS 23 HA -0.01 0.12 0.83 -0.75 4.32 4.51 1l3oA12 LYS 23 HB2 -0.05 0.07 0.19 -0.04 1.87 2.04 1l3oA12 LYS 23 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1l3oA12 LYS 23 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1l3oA12 LYS 23 HG3 -0.01 -0.04 -0.14 -0.04 1.46 1.23 1l3oA12 LYS 23 HD2 -0.06 0.02 0.04 -0.04 1.69 1.65 1l3oA12 LYS 23 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.58 1l3oA12 LYS 23 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1l3oA12 LYS 23 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1l3oA12 LEU 24 H 0.01 0.63 0.15 -0.55 8.37 8.62 1l3oA12 LEU 24 HA -0.01 0.09 0.31 -0.75 4.35 3.99 1l3oA12 LEU 24 HB2 0.06 -0.09 -0.26 -0.04 1.64 1.30 1l3oA12 LEU 24 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.48 1l3oA12 LEU 24 HG -0.06 0.10 -0.00 -0.04 1.64 1.64 1l3oA12 LEU 24 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1l3oA12 LEU 24 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1l3oA12 GLY 25 H 0.04 0.70 -0.15 -0.55 8.43 8.47 1l3oA12 GLY 25 HA2 0.04 0.11 0.28 -0.51 4.01 3.92 1l3oA12 GLY 25 HA3 0.03 0.09 0.25 -0.51 4.01 3.86 1l3oA12 CYS 26 H 0.08 0.08 -0.20 -0.55 8.50 7.91 1l3oA12 CYS 26 HA 0.17 -0.02 0.30 -0.75 4.58 4.28 1l3oA12 CYS 26 HB2 0.09 0.19 0.25 -0.04 2.97 3.45 1l3oA12 CYS 26 HB3 0.19 -0.00 0.01 -0.04 2.97 3.12 1l3oA12 ASP 27 H 0.07 0.79 -0.02 -0.55 8.40 8.70 1l3oA12 ASP 27 HA 0.08 0.23 0.43 -0.75 4.63 4.61 1l3oA12 ASP 27 HB2 0.04 0.08 0.21 -0.04 2.71 3.00 1l3oA12 ASP 27 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 1l3oA12 ALA 28 H 0.03 0.29 -0.34 -0.55 8.40 7.84 1l3oA12 ALA 28 HA 0.00 0.03 0.27 -0.75 4.34 3.89 1l3oA12 ALA 28 HB3 0.00 0.02 -0.03 -0.04 1.41 1.37 1l3oA12 CYS 29 H -0.01 0.62 -0.37 -0.55 8.50 8.19 1l3oA12 CYS 29 HA -0.11 0.07 0.76 -0.75 4.58 4.55 1l3oA12 CYS 29 HB2 -0.32 0.09 0.02 -0.04 2.97 2.72 1l3oA12 CYS 29 HB3 -0.41 -0.06 0.13 -0.04 2.97 2.59 1l3oA12 HIS 30 H 0.06 0.62 -0.14 -0.55 8.41 8.40 1l3oA12 HIS 30 HA 0.04 0.04 0.70 -0.75 4.63 4.65 1l3oA12 HIS 30 HB2 0.05 0.06 -0.29 -0.04 3.26 3.05 1l3oA12 HIS 30 HB3 0.04 0.01 -0.40 -0.04 3.20 2.81 1l3oA12 HIS 30 HD2 0.10 -0.04 -0.10 -0.04 6.97 6.90 1l3oA12 HIS 30 HE1 0.10 0.08 0.09 -0.04 7.75 7.98 1l3oA12 GLU 31 H 0.10 0.15 0.01 -0.55 8.60 8.31 1l3oA12 GLU 31 HA 0.05 0.08 0.28 -0.75 4.29 3.94 1l3oA12 GLU 31 HB2 0.05 0.02 0.19 -0.04 2.09 2.30 1l3oA12 GLU 31 HB3 0.03 0.00 0.13 -0.04 1.99 2.12 1l3oA12 GLU 31 HG2 0.04 -0.01 0.00 -0.04 2.34 2.34 1l3oA12 GLU 31 HG3 0.03 -0.01 0.03 -0.04 2.34 2.36 1l3oA12 GLY 32 H 0.06 0.53 0.43 -0.55 8.43 8.91 1l3oA12 GLY 32 HA2 0.03 -0.00 0.42 -0.51 4.01 3.94 1l3oA12 GLY 32 HA3 0.02 0.03 0.46 -0.51 4.01 4.01 1l3oA12 THR 33 H 0.02 0.60 0.08 -0.55 8.28 8.43 1l3oA12 THR 33 HA -0.02 0.11 0.58 -0.75 4.39 4.31 1l3oA12 THR 33 HB 0.00 -0.01 0.11 -0.04 4.32 4.39 1l3oA12 THR 33 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.07 1l3oA12 PRO 34 HA -0.44 0.04 0.40 -0.51 4.44 3.94 1l3oA12 PRO 34 HB2 -0.43 -0.01 -0.06 -0.04 2.28 1.74 1l3oA12 PRO 34 HB3 -0.38 0.02 -0.01 -0.04 2.02 1.61 1l3oA12 PRO 34 HG2 -0.11 -0.00 0.04 -0.04 2.03 1.92 1l3oA12 PRO 34 HG3 -0.09 0.02 0.04 -0.04 2.03 1.96 1l3oA12 PRO 34 HD2 -0.05 0.04 0.23 -0.04 3.68 3.85 1l3oA12 PRO 34 HD3 -0.05 0.33 0.20 -0.04 3.65 4.09 1l3oA12 ALA 35 H -0.28 0.26 0.17 -0.55 8.40 8.01 1l3oA12 ALA 35 HA -0.04 0.07 0.51 -0.75 4.34 4.12 1l3oA12 ALA 35 HB3 0.01 0.04 -0.14 -0.04 1.41 1.28 1l3oA12 LYS 36 H 0.03 0.14 0.10 -0.55 8.42 8.13 1l3oA12 LYS 36 HA 0.10 0.05 0.60 -0.75 4.32 4.33 1l3oA12 LYS 36 HB2 0.05 0.02 -0.00 -0.04 1.87 1.89 1l3oA12 LYS 36 HB3 0.04 0.01 0.09 -0.04 1.79 1.89 1l3oA12 LYS 36 HG2 0.02 -0.02 0.14 -0.04 1.46 1.56 1l3oA12 LYS 36 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1l3oA12 LYS 36 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1l3oA12 LYS 36 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1l3oA12 LYS 36 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1l3oA12 LYS 36 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1l3oA12 ILE 37 H 0.12 0.18 0.23 -0.55 8.25 8.23 1l3oA12 ILE 37 HA 0.07 0.13 0.76 -0.75 4.18 4.38 1l3oA12 ILE 37 HB 0.09 -0.04 0.14 -0.04 1.89 2.04 1l3oA12 ILE 37 HG12 0.09 0.00 -0.03 -0.04 1.49 1.51 1l3oA12 ILE 37 HG13 0.16 0.09 -0.17 -0.04 1.21 1.25 1l3oA12 ILE 37 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 1l3oA12 ILE 37 HD13 0.08 -0.01 0.08 -0.04 0.88 0.99 1l3oA12 ALA 38 H 0.05 0.18 0.09 -0.55 8.40 8.17 1l3oA12 ALA 38 HA 0.06 0.06 0.51 -0.75 4.34 4.21 1l3oA12 ALA 38 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1l3oA12 ILE 39 H 0.10 0.23 0.27 -0.55 8.25 8.30 1l3oA12 ILE 39 HA 0.10 -0.01 0.81 -0.75 4.18 4.33 1l3oA12 ILE 39 HB 0.21 0.03 0.15 -0.04 1.89 2.24 1l3oA12 ILE 39 HG12 0.13 0.28 0.03 -0.04 1.49 1.89 1l3oA12 ILE 39 HG13 0.26 -0.01 0.02 -0.04 1.21 1.44 1l3oA12 ILE 39 HG23 0.23 -0.04 -0.02 -0.04 0.93 1.06 1l3oA12 ILE 39 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 1l3oA12 ASP 40 H 0.09 0.12 0.36 -0.55 8.40 8.42 1l3oA12 ASP 40 HA 0.09 0.20 0.52 -0.75 4.63 4.68 1l3oA12 ASP 40 HB2 0.06 0.23 -0.36 -0.04 2.71 2.60 1l3oA12 ASP 40 HB3 0.05 -0.07 -0.16 -0.04 2.70 2.48 1l3oA12 LYS 41 H 0.01 0.28 0.08 -0.55 8.42 8.23 1l3oA12 LYS 41 HA -0.04 0.03 0.46 -0.75 4.32 4.02 1l3oA12 LYS 41 HB2 -0.14 0.00 0.13 -0.04 1.87 1.82 1l3oA12 LYS 41 HB3 -0.07 0.05 0.16 -0.04 1.79 1.89 1l3oA12 LYS 41 HG2 -0.27 0.03 0.09 -0.04 1.46 1.27 1l3oA12 LYS 41 HG3 -0.45 0.02 0.06 -0.04 1.46 1.05 1l3oA12 LYS 41 HD2 -0.09 -0.00 0.05 -0.04 1.69 1.61 1l3oA12 LYS 41 HD3 -0.06 0.01 0.12 -0.04 1.68 1.70 1l3oA12 LYS 41 HE2 -0.05 0.04 0.02 -0.04 2.99 2.96 1l3oA12 LYS 41 HE3 -0.11 0.00 0.02 -0.04 2.99 2.87 1l3oA12 LYS 42 H 0.06 0.28 -0.44 -0.55 8.42 7.77 1l3oA12 LYS 42 HA 0.04 0.23 0.64 -0.75 4.32 4.48 1l3oA12 LYS 42 HB2 0.02 -0.02 -0.54 -0.04 1.87 1.29 1l3oA12 LYS 42 HB3 0.03 -0.05 -0.14 -0.04 1.79 1.59 1l3oA12 LYS 42 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 1l3oA12 LYS 42 HG3 0.02 0.08 0.01 -0.04 1.46 1.53 1l3oA12 LYS 42 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.55 1l3oA12 LYS 42 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.54 1l3oA12 LYS 42 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1l3oA12 LYS 42 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1l3oA12 SER 43 H 0.05 0.03 0.09 -0.55 8.46 8.09 1l3oA12 SER 43 HA 0.03 0.18 0.80 -0.75 4.49 4.75 1l3oA12 SER 43 HB2 0.05 -0.15 0.34 -0.04 3.95 4.15 1l3oA12 SER 43 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 1l3oA12 ALA 44 H 0.07 0.24 0.32 -0.55 8.40 8.48 1l3oA12 ALA 44 HA -0.00 0.22 0.34 -0.75 4.34 4.15 1l3oA12 ALA 44 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1l3oA12 HIS 45 H 0.19 0.04 0.01 -0.55 8.41 8.11 1l3oA12 HIS 45 HA -0.01 0.15 0.29 -0.75 4.63 4.30 1l3oA12 HIS 45 HB2 0.02 -0.21 -0.03 -0.04 3.26 2.99 1l3oA12 HIS 45 HB3 0.01 0.12 -0.03 -0.04 3.20 3.26 1l3oA12 HIS 45 HD2 0.03 -0.08 -0.09 -0.04 6.97 6.78 1l3oA12 HIS 45 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1l3oA12 LYS 46 H 0.06 0.04 -1.20 -0.55 8.42 6.76 1l3oA12 LYS 46 HA 0.03 0.15 0.72 -0.75 4.32 4.47 1l3oA12 LYS 46 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 1l3oA12 LYS 46 HB3 0.02 -0.03 -0.00 -0.04 1.79 1.73 1l3oA12 LYS 46 HG2 0.03 -0.00 0.02 -0.04 1.46 1.46 1l3oA12 LYS 46 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.37 1l3oA12 LYS 46 HD2 0.02 0.08 0.11 -0.04 1.69 1.86 1l3oA12 LYS 46 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1l3oA12 LYS 46 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1l3oA12 LYS 46 HE3 0.02 -0.01 0.03 -0.04 2.99 3.00 1l3oA12 ASP 47 H 0.01 0.36 0.16 -0.55 8.40 8.38 1l3oA12 ASP 47 HA -0.00 0.16 0.65 -0.75 4.63 4.68 1l3oA12 ASP 47 HB2 0.01 0.03 -0.10 -0.04 2.71 2.61 1l3oA12 ASP 47 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 1l3oA12 ALA 48 H 0.00 0.20 0.18 -0.55 8.40 8.25 1l3oA12 ALA 48 HA -0.01 0.04 0.31 -0.75 4.34 3.92 1l3oA12 ALA 48 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1l3oA12 CYS 49 H -0.02 0.15 0.16 -0.55 8.50 8.24 1l3oA12 CYS 49 HA 0.03 0.01 0.43 -0.75 4.58 4.30 1l3oA12 CYS 49 HB2 -0.17 0.14 0.14 -0.04 2.97 3.04 1l3oA12 CYS 49 HB3 -0.17 0.02 0.05 -0.04 2.97 2.82 1l3oA12 LYS 50 H -0.06 0.68 -0.08 -0.55 8.42 8.40 1l3oA12 LYS 50 HA -0.04 -0.01 0.31 -0.75 4.32 3.83 1l3oA12 LYS 50 HB2 -0.05 0.14 -0.20 -0.04 1.87 1.72 1l3oA12 LYS 50 HB3 -0.05 0.00 -0.17 -0.04 1.79 1.54 1l3oA12 LYS 50 HG2 -0.17 -0.11 -0.06 -0.04 1.46 1.08 1l3oA12 LYS 50 HG3 -0.16 0.13 -0.12 -0.04 1.46 1.26 1l3oA12 LYS 50 HD2 -0.15 -0.06 -0.08 -0.04 1.69 1.36 1l3oA12 LYS 50 HD3 -0.34 -0.11 -0.08 -0.04 1.68 1.11 1l3oA12 LYS 50 HE2 -0.06 0.01 -0.49 -0.04 2.99 2.41 1l3oA12 LYS 50 HE3 -0.05 -0.01 -0.13 -0.04 2.99 2.75 1l3oA12 THR 51 H -0.01 0.70 -0.16 -0.55 8.28 8.26 1l3oA12 THR 51 HA -0.01 0.07 0.19 -0.75 4.39 3.89 1l3oA12 THR 51 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1l3oA12 THR 51 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1l3oA12 CYS 52 H 0.01 0.09 -0.38 -0.55 8.50 7.67 1l3oA12 CYS 52 HA -0.06 0.06 0.61 -0.75 4.58 4.44 1l3oA12 CYS 52 HB2 0.02 0.09 0.18 -0.04 2.97 3.22 1l3oA12 CYS 52 HB3 -0.17 0.01 0.00 -0.04 2.97 2.78 1l3oA12 HIS 53 H 0.11 0.54 -0.08 -0.55 8.41 8.43 1l3oA12 HIS 53 HA -0.04 0.01 0.36 -0.75 4.63 4.20 1l3oA12 HIS 53 HB2 -0.07 0.11 0.15 -0.04 3.26 3.42 1l3oA12 HIS 53 HB3 -0.06 -0.11 0.22 -0.04 3.20 3.21 1l3oA12 HIS 53 HD2 -0.05 0.08 0.05 -0.04 6.97 7.01 1l3oA12 HIS 53 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 1l3oA12 LYS 54 H -0.02 0.52 -0.80 -0.55 8.42 7.56 1l3oA12 LYS 54 HA -0.00 -0.03 0.55 -0.75 4.32 4.08 1l3oA12 LYS 54 HB2 -0.01 0.17 -0.05 -0.04 1.87 1.94 1l3oA12 LYS 54 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.78 1l3oA12 LYS 54 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1l3oA12 LYS 54 HG3 -0.00 0.21 -0.44 -0.04 1.46 1.20 1l3oA12 LYS 54 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 1l3oA12 LYS 54 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1l3oA12 LYS 54 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1l3oA12 LYS 54 HE3 -0.02 0.03 -0.16 -0.04 2.99 2.79 1l3oA12 SER 55 H -0.05 0.34 0.15 -0.55 8.46 8.35 1l3oA12 SER 55 HA -0.03 0.06 0.40 -0.75 4.49 4.17 1l3oA12 SER 55 HB2 -0.06 0.13 0.26 -0.04 3.95 4.24 1l3oA12 SER 55 HB3 -0.06 0.01 0.24 -0.04 3.93 4.08 1l3oA12 ASN 56 H -0.02 0.62 -0.26 -0.55 8.53 8.32 1l3oA12 ASN 56 HA -0.01 -0.05 0.35 -0.75 4.76 4.29 1l3oA12 ASN 56 HB2 -0.02 0.17 0.34 -0.04 2.88 3.34 1l3oA12 ASN 56 HB3 -0.01 -0.06 0.07 -0.04 2.79 2.75 1l3oA12 ASN 56 HD21 -0.02 0.41 -0.37 -0.04 7.03 7.01 1l3oA12 ASN 56 HD22 -0.02 -0.05 -0.12 -0.04 7.74 7.51 1l3oA12 ASN 57 H -0.01 0.10 0.06 -0.55 8.53 8.13 1l3oA12 ASN 57 HA -0.01 0.03 0.28 -0.75 4.76 4.30 1l3oA12 ASN 57 HB2 -0.01 0.16 -0.09 -0.04 2.88 2.90 1l3oA12 ASN 57 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 1l3oA12 ASN 57 HD21 -0.02 0.14 -0.29 -0.04 7.03 6.82 1l3oA12 ASN 57 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.59 1l3oA12 GLY 58 H -0.01 -0.07 -0.35 -0.55 8.43 7.46 1l3oA12 GLY 58 HA2 0.01 0.11 0.30 -0.51 4.01 3.92 1l3oA12 GLY 58 HA3 0.01 0.13 0.09 -0.51 4.01 3.73 1l3oA12 PRO 59 HA 0.01 0.10 0.28 -0.51 4.44 4.33 1l3oA12 PRO 59 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 1l3oA12 PRO 59 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 1l3oA12 PRO 59 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 1l3oA12 PRO 59 HG3 0.07 0.06 0.07 -0.04 2.03 2.19 1l3oA12 PRO 59 HD2 0.11 0.27 0.22 -0.04 3.68 4.23 1l3oA12 PRO 59 HD3 0.12 0.14 0.18 -0.04 3.65 4.05 1l3oA12 THR 60 H -0.00 0.16 -0.22 -0.55 8.28 7.68 1l3oA12 THR 60 HA -0.01 -0.00 0.23 -0.75 4.39 3.85 1l3oA12 THR 60 HB -0.00 0.13 -0.08 -0.04 4.32 4.33 1l3oA12 THR 60 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 1l3oA12 LYS 61 H -0.02 0.14 -0.29 -0.55 8.42 7.71 1l3oA12 LYS 61 HA -0.00 0.07 0.59 -0.75 4.32 4.23 1l3oA12 LYS 61 HB2 -0.00 0.31 -0.37 -0.04 1.87 1.77 1l3oA12 LYS 61 HB3 0.00 -0.16 -0.14 -0.04 1.79 1.45 1l3oA12 LYS 61 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1l3oA12 LYS 61 HG3 0.00 -0.17 0.10 -0.04 1.46 1.36 1l3oA12 LYS 61 HD2 -0.00 0.02 0.24 -0.04 1.69 1.91 1l3oA12 LYS 61 HD3 -0.00 0.16 0.05 -0.04 1.68 1.85 1l3oA12 LYS 61 HE2 0.00 -0.07 0.06 -0.04 2.99 2.93 1l3oA12 LYS 61 HE3 0.00 0.01 0.06 -0.04 2.99 3.02 1l3oA12 CYS 62 H 0.01 0.22 0.12 -0.55 8.50 8.30 1l3oA12 CYS 62 HA 0.08 0.07 0.38 -0.75 4.58 4.35 1l3oA12 CYS 62 HB2 0.02 0.02 0.13 -0.04 2.97 3.10 1l3oA12 CYS 62 HB3 0.04 0.05 0.07 -0.04 2.97 3.09 1l3oA12 GLY 63 H 0.02 0.06 -0.09 -0.55 8.43 7.88 1l3oA12 GLY 63 HA2 0.04 0.33 0.32 -0.51 4.01 4.19 1l3oA12 GLY 63 HA3 0.02 0.02 0.21 -0.51 4.01 3.75 1l3oA12 GLY 64 H -0.00 0.22 -0.65 -0.55 8.43 7.46 1l3oA12 GLY 64 HA2 -0.01 0.05 0.38 -0.51 4.01 3.91 1l3oA12 GLY 64 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.70 1l3oA12 CYS 65 H -0.03 0.45 -0.25 -0.55 8.50 8.12 1l3oA12 CYS 65 HA -0.17 0.09 0.81 -0.75 4.58 4.55 1l3oA12 CYS 65 HB2 -0.15 0.04 0.14 -0.04 2.97 2.96 1l3oA12 CYS 65 HB3 -0.39 -0.10 -0.03 -0.04 2.97 2.40 1l3oA12 HIS 66 H 0.10 0.53 0.15 -0.55 8.41 8.65 1l3oA12 HIS 66 HA 0.00 0.20 0.22 -0.75 4.63 4.30 1l3oA12 HIS 66 HB2 0.01 -0.08 -0.09 -0.04 3.26 3.06 1l3oA12 HIS 66 HB3 0.02 0.09 -0.22 -0.04 3.20 3.04 1l3oA12 HIS 66 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 1l3oA12 HIS 66 HE1 0.06 -0.10 -0.06 -0.04 7.75 7.61 1l3oA12 ILE 67 H 0.08 0.61 0.19 -0.55 8.25 8.58 1l3oA12 ILE 67 HA 0.04 0.08 0.44 -0.75 4.18 3.98 1l3oA12 ILE 67 HB 0.05 -0.20 0.17 -0.04 1.89 1.88 1l3oA12 ILE 67 HG12 0.03 0.07 0.01 -0.04 1.49 1.55 1l3oA12 ILE 67 HG13 0.04 0.19 0.08 -0.04 1.21 1.49 1l3oA12 ILE 67 HG23 0.03 0.00 -0.07 -0.04 0.93 0.84 1l3oA12 ILE 67 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1l3oA12 LYS 68 H 0.03 0.34 0.13 -0.55 8.42 8.36 1l3oA12 LYS 68 HA 0.02 0.12 0.42 -0.75 4.32 4.12 1l3oA12 LYS 68 HB2 0.03 0.16 -0.19 -0.04 1.87 1.83 1l3oA12 LYS 68 HB3 0.02 -0.07 0.04 -0.04 1.79 1.74 1l3oA12 LYS 68 HG2 0.02 0.29 -0.00 -0.04 1.46 1.72 1l3oA12 LYS 68 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1l3oA12 LYS 68 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 1l3oA12 LYS 68 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1l3oA12 LYS 68 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1l3oA12 LYS 68 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93