============================================================================= 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 -3.238 -2.562 -7.515 -99.200 -91.000 PHE 15 1.000 -1.995 -1.665 -4.279 -99.200 -91.000 HIS 17 0.900 -8.175 -4.689 -0.224 -99.200 -91.000 HIS 20 0.900 0.086 -4.184 3.862 -99.200 -91.000 HIS 30 0.900 -10.187 1.074 2.751 -99.200 -91.000 HIS 45 0.900 5.925 5.722 -7.104 -99.200 -91.000 HIS 53 0.900 5.018 0.513 3.334 -99.200 -91.000 HIS 66 0.900 7.379 -0.826 -7.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA29 ALA 1 HA 0.01 0.01 0.16 -0.75 4.34 3.76 1l3oA29 ALA 1 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1l3oA29 ASP 2 H 0.03 0.15 0.08 -0.55 8.40 8.11 1l3oA29 ASP 2 HA 0.09 -0.01 0.50 -0.75 4.63 4.45 1l3oA29 ASP 2 HB2 0.05 -0.05 0.02 -0.04 2.71 2.69 1l3oA29 ASP 2 HB3 0.03 0.04 0.13 -0.04 2.70 2.87 1l3oA29 VAL 3 H 0.06 0.27 -0.13 -0.55 8.24 7.88 1l3oA29 VAL 3 HA 0.11 -0.03 0.86 -0.75 4.13 4.32 1l3oA29 VAL 3 HB 0.05 0.05 0.03 -0.04 2.12 2.21 1l3oA29 VAL 3 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.81 1l3oA29 VAL 3 HG23 0.07 -0.03 -0.13 -0.04 0.95 0.81 1l3oA29 VAL 4 H 0.11 0.58 0.21 -0.55 8.24 8.59 1l3oA29 VAL 4 HA -0.02 0.15 0.83 -0.75 4.13 4.34 1l3oA29 VAL 4 HB 0.09 -0.06 0.18 -0.04 2.12 2.29 1l3oA29 VAL 4 HG13 -0.25 0.01 -0.04 -0.04 0.97 0.65 1l3oA29 VAL 4 HG23 0.17 0.02 -0.12 -0.04 0.95 0.98 1l3oA29 THR 5 H -0.06 0.20 0.12 -0.55 8.28 8.00 1l3oA29 THR 5 HA 0.11 0.19 1.08 -0.75 4.39 5.01 1l3oA29 THR 5 HB -0.00 -0.03 0.10 -0.04 4.32 4.35 1l3oA29 THR 5 HG23 0.00 -0.02 -0.17 -0.04 1.22 1.00 1l3oA29 TYR 6 H 0.20 0.55 0.21 -0.55 8.29 8.70 1l3oA29 TYR 6 HA -0.10 0.16 0.85 -0.75 4.56 4.71 1l3oA29 TYR 6 HB2 0.04 -0.04 0.08 -0.04 3.06 3.09 1l3oA29 TYR 6 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.89 1l3oA29 TYR 6 HD2 -0.39 -0.02 -0.23 -0.04 7.15 6.47 1l3oA29 TYR 6 HE2 -0.66 0.02 -0.06 -0.04 6.85 6.11 1l3oA29 GLU 7 H -0.01 0.25 0.09 -0.55 8.60 8.38 1l3oA29 GLU 7 HA 0.07 -0.01 0.57 -0.75 4.29 4.17 1l3oA29 GLU 7 HB2 -0.01 0.05 0.15 -0.04 2.09 2.25 1l3oA29 GLU 7 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1l3oA29 GLU 7 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.14 1l3oA29 GLU 7 HG3 -0.03 0.02 -0.16 -0.04 2.34 2.12 1l3oA29 ASN 8 H 0.11 0.13 0.04 -0.55 8.53 8.25 1l3oA29 ASN 8 HA 0.08 0.15 0.40 -0.75 4.76 4.64 1l3oA29 ASN 8 HB2 0.12 -0.08 0.09 -0.04 2.88 2.97 1l3oA29 ASN 8 HB3 0.09 0.01 0.05 -0.04 2.79 2.90 1l3oA29 ASN 8 HD21 0.30 0.54 0.27 -0.04 7.03 8.09 1l3oA29 ASN 8 HD22 0.24 -0.05 -0.00 -0.04 7.74 7.89 1l3oA29 ALA 9 H 0.05 -0.12 0.05 -0.55 8.40 7.83 1l3oA29 ALA 9 HA 0.02 0.12 0.42 -0.75 4.34 4.15 1l3oA29 ALA 9 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 1l3oA29 ALA 10 H 0.00 0.07 0.12 -0.55 8.40 8.04 1l3oA29 ALA 10 HA -0.02 0.19 0.60 -0.75 4.34 4.36 1l3oA29 ALA 10 HB3 -0.08 0.02 0.04 -0.04 1.41 1.34 1l3oA29 GLY 11 H 0.05 -0.22 -0.14 -0.55 8.43 7.57 1l3oA29 GLY 11 HA2 0.09 0.34 0.24 -0.51 4.01 4.17 1l3oA29 GLY 11 HA3 0.12 0.08 0.10 -0.51 4.01 3.81 1l3oA29 ASN 12 H 0.10 0.25 0.16 -0.55 8.53 8.50 1l3oA29 ASN 12 HA 0.16 0.11 1.00 -0.75 4.76 5.27 1l3oA29 ASN 12 HB2 0.09 0.09 -0.02 -0.04 2.88 3.00 1l3oA29 ASN 12 HB3 0.07 -0.11 0.14 -0.04 2.79 2.85 1l3oA29 ASN 12 HD21 0.06 0.05 -0.12 -0.04 7.03 6.98 1l3oA29 ASN 12 HD22 0.05 -0.00 -0.10 -0.04 7.74 7.64 1l3oA29 VAL 13 H 0.15 0.53 0.39 -0.55 8.24 8.76 1l3oA29 VAL 13 HA 0.07 0.17 0.65 -0.75 4.13 4.27 1l3oA29 VAL 13 HB -0.11 0.27 -0.08 -0.04 2.12 2.16 1l3oA29 VAL 13 HG13 0.22 -0.01 0.01 -0.04 0.97 1.15 1l3oA29 VAL 13 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.89 1l3oA29 THR 14 H 0.14 0.30 0.03 -0.55 8.28 8.20 1l3oA29 THR 14 HA 0.17 0.15 0.73 -0.75 4.39 4.68 1l3oA29 THR 14 HB 0.10 0.05 0.11 -0.04 4.32 4.54 1l3oA29 THR 14 HG23 0.10 -0.02 -0.21 -0.04 1.22 1.05 1l3oA29 PHE 15 H 0.33 0.65 0.24 -0.55 8.34 9.01 1l3oA29 PHE 15 HA -0.17 0.10 0.74 -0.75 4.62 4.53 1l3oA29 PHE 15 HB2 0.11 0.13 0.28 -0.04 3.15 3.63 1l3oA29 PHE 15 HB3 -0.18 -0.01 0.05 -0.04 3.06 2.89 1l3oA29 PHE 15 HD2 -0.19 -0.06 -0.09 -0.04 7.28 6.90 1l3oA29 PHE 15 HE2 -0.53 -0.00 -0.05 -0.04 7.38 6.76 1l3oA29 PHE 15 HZ -1.06 -0.04 -0.07 -0.04 7.32 6.10 1l3oA29 ASP 16 H 0.07 0.29 0.01 -0.55 8.40 8.22 1l3oA29 ASP 16 HA 0.12 0.07 0.58 -0.75 4.63 4.65 1l3oA29 ASP 16 HB2 0.29 -0.16 0.20 -0.04 2.71 3.00 1l3oA29 ASP 16 HB3 0.14 -0.02 0.11 -0.04 2.70 2.88 1l3oA29 HIS 17 H 0.14 0.37 0.28 -0.55 8.41 8.65 1l3oA29 HIS 17 HA 0.09 -0.02 0.30 -0.75 4.63 4.24 1l3oA29 HIS 17 HB2 0.08 0.15 0.10 -0.04 3.26 3.55 1l3oA29 HIS 17 HB3 0.07 -0.03 0.09 -0.04 3.20 3.28 1l3oA29 HIS 17 HD2 0.11 -0.05 0.07 -0.04 6.97 7.06 1l3oA29 HIS 17 HE1 0.14 -0.02 -0.03 -0.04 7.75 7.80 1l3oA29 LYS 18 H 0.16 0.63 -0.06 -0.55 8.42 8.59 1l3oA29 LYS 18 HA 0.11 0.11 0.68 -0.75 4.32 4.47 1l3oA29 LYS 18 HB2 0.09 0.01 0.13 -0.04 1.87 2.06 1l3oA29 LYS 18 HB3 0.08 -0.07 0.07 -0.04 1.79 1.83 1l3oA29 LYS 18 HG2 0.05 0.02 -0.02 -0.04 1.46 1.47 1l3oA29 LYS 18 HG3 0.06 -0.02 -0.06 -0.04 1.46 1.40 1l3oA29 LYS 18 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1l3oA29 LYS 18 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1l3oA29 LYS 18 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1l3oA29 LYS 18 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1l3oA29 ALA 19 H 0.10 0.10 -0.02 -0.55 8.40 8.04 1l3oA29 ALA 19 HA 0.05 0.06 0.14 -0.75 4.34 3.84 1l3oA29 ALA 19 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1l3oA29 HIS 20 H 0.23 0.43 -0.23 -0.55 8.41 8.29 1l3oA29 HIS 20 HA 0.01 0.12 0.73 -0.75 4.63 4.74 1l3oA29 HIS 20 HB2 -0.00 0.20 0.07 -0.04 3.26 3.49 1l3oA29 HIS 20 HB3 -0.00 -0.02 -0.02 -0.04 3.20 3.10 1l3oA29 HIS 20 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 1l3oA29 HIS 20 HE1 0.02 0.06 0.07 -0.04 7.75 7.85 1l3oA29 ALA 21 H 0.14 0.30 -0.19 -0.55 8.40 8.11 1l3oA29 ALA 21 HA 0.09 -0.22 0.40 -0.75 4.34 3.86 1l3oA29 ALA 21 HB3 0.11 0.05 0.24 -0.04 1.41 1.78 1l3oA29 GLU 22 H 0.06 0.68 -0.11 -0.55 8.60 8.69 1l3oA29 GLU 22 HA 0.03 0.00 0.37 -0.75 4.29 3.94 1l3oA29 GLU 22 HB2 0.02 0.12 -0.00 -0.04 2.09 2.19 1l3oA29 GLU 22 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 1l3oA29 GLU 22 HG2 0.05 0.06 -0.23 -0.04 2.34 2.18 1l3oA29 GLU 22 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.22 1l3oA29 LYS 23 H 0.03 0.36 -0.41 -0.55 8.42 7.85 1l3oA29 LYS 23 HA 0.00 0.09 0.69 -0.75 4.32 4.34 1l3oA29 LYS 23 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.81 1l3oA29 LYS 23 HB3 -0.02 0.17 0.19 -0.04 1.79 2.09 1l3oA29 LYS 23 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.22 1l3oA29 LYS 23 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.43 1l3oA29 LYS 23 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.58 1l3oA29 LYS 23 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.58 1l3oA29 LYS 23 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.81 1l3oA29 LYS 23 HE3 -0.14 -0.04 -0.00 -0.04 2.99 2.77 1l3oA29 LEU 24 H 0.04 0.45 0.12 -0.55 8.37 8.44 1l3oA29 LEU 24 HA 0.03 0.16 0.51 -0.75 4.35 4.29 1l3oA29 LEU 24 HB2 0.08 -0.09 -0.20 -0.04 1.64 1.38 1l3oA29 LEU 24 HB3 0.05 -0.10 -0.12 -0.04 1.64 1.43 1l3oA29 LEU 24 HG 0.05 0.12 -0.04 -0.04 1.64 1.73 1l3oA29 LEU 24 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.87 1l3oA29 LEU 24 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 1l3oA29 GLY 25 H 0.05 0.69 0.18 -0.55 8.43 8.81 1l3oA29 GLY 25 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 1l3oA29 GLY 25 HA3 0.04 0.12 0.39 -0.51 4.01 4.05 1l3oA29 CYS 26 H 0.08 0.11 0.02 -0.55 8.50 8.17 1l3oA29 CYS 26 HA 0.17 0.03 0.34 -0.75 4.58 4.36 1l3oA29 CYS 26 HB2 0.07 0.12 0.21 -0.04 2.97 3.33 1l3oA29 CYS 26 HB3 0.13 0.01 0.02 -0.04 2.97 3.08 1l3oA29 ASP 27 H 0.07 0.79 0.21 -0.55 8.40 8.92 1l3oA29 ASP 27 HA 0.08 0.22 0.37 -0.75 4.63 4.55 1l3oA29 ASP 27 HB2 0.04 0.03 0.19 -0.04 2.71 2.93 1l3oA29 ASP 27 HB3 0.04 0.06 0.10 -0.04 2.70 2.86 1l3oA29 ALA 28 H 0.04 0.21 -0.45 -0.55 8.40 7.66 1l3oA29 ALA 28 HA 0.01 0.05 0.26 -0.75 4.34 3.91 1l3oA29 ALA 28 HB3 0.03 0.05 -0.11 -0.04 1.41 1.33 1l3oA29 CYS 29 H 0.02 0.60 -0.43 -0.55 8.50 8.13 1l3oA29 CYS 29 HA -0.14 0.08 0.74 -0.75 4.58 4.51 1l3oA29 CYS 29 HB2 -0.19 0.09 0.00 -0.04 2.97 2.83 1l3oA29 CYS 29 HB3 -0.41 -0.06 0.12 -0.04 2.97 2.58 1l3oA29 HIS 30 H 0.07 0.57 -0.17 -0.55 8.41 8.34 1l3oA29 HIS 30 HA 0.01 0.08 0.68 -0.75 4.63 4.65 1l3oA29 HIS 30 HB2 0.03 0.04 -0.20 -0.04 3.26 3.10 1l3oA29 HIS 30 HB3 0.03 -0.05 -0.17 -0.04 3.20 2.96 1l3oA29 HIS 30 HD2 0.08 -0.03 -0.10 -0.04 6.97 6.88 1l3oA29 HIS 30 HE1 0.10 0.04 0.01 -0.04 7.75 7.85 1l3oA29 GLU 31 H 0.07 0.16 -0.01 -0.55 8.60 8.27 1l3oA29 GLU 31 HA 0.04 0.08 0.24 -0.75 4.29 3.90 1l3oA29 GLU 31 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 1l3oA29 GLU 31 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 1l3oA29 GLU 31 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 1l3oA29 GLU 31 HG3 0.03 0.05 0.12 -0.04 2.34 2.50 1l3oA29 GLY 32 H 0.05 0.59 0.26 -0.55 8.43 8.78 1l3oA29 GLY 32 HA2 0.02 -0.08 0.39 -0.51 4.01 3.82 1l3oA29 GLY 32 HA3 0.02 0.12 0.63 -0.51 4.01 4.26 1l3oA29 THR 33 H -0.00 0.05 0.07 -0.55 8.28 7.85 1l3oA29 THR 33 HA -0.03 0.01 0.34 -0.75 4.39 3.96 1l3oA29 THR 33 HB 0.00 0.15 -0.04 -0.04 4.32 4.39 1l3oA29 THR 33 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 1l3oA29 PRO 34 HA -0.30 0.05 0.26 -0.51 4.44 3.94 1l3oA29 PRO 34 HB2 -0.53 0.03 -0.06 -0.04 2.28 1.68 1l3oA29 PRO 34 HB3 -0.66 0.01 0.00 -0.04 2.02 1.33 1l3oA29 PRO 34 HG2 -0.14 0.03 0.09 -0.04 2.03 1.97 1l3oA29 PRO 34 HG3 -0.14 0.02 0.04 -0.04 2.03 1.91 1l3oA29 PRO 34 HD2 -0.07 0.07 0.16 -0.04 3.68 3.81 1l3oA29 PRO 34 HD3 -0.08 0.07 0.10 -0.04 3.65 3.70 1l3oA29 ALA 35 H 0.01 0.26 0.22 -0.55 8.40 8.35 1l3oA29 ALA 35 HA -0.00 0.07 0.63 -0.75 4.34 4.28 1l3oA29 ALA 35 HB3 0.02 0.03 -0.09 -0.04 1.41 1.33 1l3oA29 LYS 36 H 0.05 0.13 0.09 -0.55 8.42 8.13 1l3oA29 LYS 36 HA 0.13 0.04 0.42 -0.75 4.32 4.15 1l3oA29 LYS 36 HB2 0.07 0.04 -0.01 -0.04 1.87 1.94 1l3oA29 LYS 36 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 1l3oA29 LYS 36 HG2 0.03 -0.04 0.15 -0.04 1.46 1.56 1l3oA29 LYS 36 HG3 0.04 -0.00 0.10 -0.04 1.46 1.56 1l3oA29 LYS 36 HD2 0.03 0.00 0.02 -0.04 1.69 1.69 1l3oA29 LYS 36 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1l3oA29 LYS 36 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 1l3oA29 LYS 36 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1l3oA29 ILE 37 H 0.13 0.20 0.33 -0.55 8.25 8.36 1l3oA29 ILE 37 HA 0.04 0.06 0.59 -0.75 4.18 4.12 1l3oA29 ILE 37 HB 0.03 -0.05 0.14 -0.04 1.89 1.97 1l3oA29 ILE 37 HG12 0.05 -0.01 0.06 -0.04 1.49 1.54 1l3oA29 ILE 37 HG13 0.12 0.18 0.18 -0.04 1.21 1.65 1l3oA29 ILE 37 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1l3oA29 ILE 37 HD13 -0.09 -0.00 0.11 -0.04 0.88 0.85 1l3oA29 ALA 38 H 0.03 0.15 0.15 -0.55 8.40 8.18 1l3oA29 ALA 38 HA 0.05 0.08 0.57 -0.75 4.34 4.28 1l3oA29 ALA 38 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 1l3oA29 ILE 39 H 0.06 0.28 0.29 -0.55 8.25 8.34 1l3oA29 ILE 39 HA -0.03 0.03 0.78 -0.75 4.18 4.20 1l3oA29 ILE 39 HB 0.11 0.04 0.10 -0.04 1.89 2.10 1l3oA29 ILE 39 HG12 0.06 0.24 -0.08 -0.04 1.49 1.66 1l3oA29 ILE 39 HG13 0.09 0.01 -0.01 -0.04 1.21 1.26 1l3oA29 ILE 39 HG23 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1l3oA29 ILE 39 HD13 -0.11 0.01 -0.14 -0.04 0.88 0.59 1l3oA29 ASP 40 H -0.06 0.20 0.28 -0.55 8.40 8.27 1l3oA29 ASP 40 HA 0.02 0.20 0.49 -0.75 4.63 4.58 1l3oA29 ASP 40 HB2 0.02 0.29 -0.02 -0.04 2.71 2.96 1l3oA29 ASP 40 HB3 -0.01 -0.07 -0.14 -0.04 2.70 2.44 1l3oA29 LYS 41 H 0.00 0.23 0.13 -0.55 8.42 8.22 1l3oA29 LYS 41 HA -0.25 0.12 0.40 -0.75 4.32 3.84 1l3oA29 LYS 41 HB2 0.18 0.08 0.10 -0.04 1.87 2.19 1l3oA29 LYS 41 HB3 0.07 0.01 0.11 -0.04 1.79 1.94 1l3oA29 LYS 41 HG2 0.04 -0.12 0.01 -0.04 1.46 1.35 1l3oA29 LYS 41 HG3 0.08 0.06 -0.16 -0.04 1.46 1.40 1l3oA29 LYS 41 HD2 0.04 0.03 -0.02 -0.04 1.69 1.71 1l3oA29 LYS 41 HD3 0.07 0.03 -0.00 -0.04 1.68 1.73 1l3oA29 LYS 41 HE2 0.06 -0.04 0.04 -0.04 2.99 3.01 1l3oA29 LYS 41 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1l3oA29 LYS 42 H -0.01 -0.06 -0.45 -0.55 8.42 7.34 1l3oA29 LYS 42 HA 0.05 0.23 0.73 -0.75 4.32 4.58 1l3oA29 LYS 42 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 1l3oA29 LYS 42 HB3 -0.00 -0.08 0.10 -0.04 1.79 1.76 1l3oA29 LYS 42 HG2 0.01 0.01 -0.09 -0.04 1.46 1.34 1l3oA29 LYS 42 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1l3oA29 LYS 42 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1l3oA29 LYS 42 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1l3oA29 LYS 42 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1l3oA29 LYS 42 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1l3oA29 SER 43 H -0.04 0.06 0.04 -0.55 8.46 7.97 1l3oA29 SER 43 HA -0.05 0.04 0.38 -0.75 4.49 4.11 1l3oA29 SER 43 HB2 -0.08 -0.14 0.28 -0.04 3.95 3.97 1l3oA29 SER 43 HB3 -0.07 0.03 0.14 -0.04 3.93 3.99 1l3oA29 ALA 44 H -0.18 0.51 0.03 -0.55 8.40 8.21 1l3oA29 ALA 44 HA -0.24 0.09 0.25 -0.75 4.34 3.68 1l3oA29 ALA 44 HB3 -0.37 -0.02 0.01 -0.04 1.41 1.00 1l3oA29 HIS 45 H -0.12 0.19 -0.66 -0.55 8.41 7.27 1l3oA29 HIS 45 HA -0.03 0.14 0.75 -0.75 4.63 4.74 1l3oA29 HIS 45 HB2 -0.01 0.13 0.03 -0.04 3.26 3.37 1l3oA29 HIS 45 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 1l3oA29 HIS 45 HD2 0.03 0.08 -0.13 -0.04 6.97 6.90 1l3oA29 HIS 45 HE1 0.06 -0.08 0.02 -0.04 7.75 7.70 1l3oA29 LYS 46 H -0.01 0.31 -0.07 -0.55 8.42 8.10 1l3oA29 LYS 46 HA 0.02 0.16 0.75 -0.75 4.32 4.49 1l3oA29 LYS 46 HB2 0.01 0.08 0.07 -0.04 1.87 1.98 1l3oA29 LYS 46 HB3 -0.02 -0.17 0.24 -0.04 1.79 1.80 1l3oA29 LYS 46 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1l3oA29 LYS 46 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 1l3oA29 LYS 46 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1l3oA29 LYS 46 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1l3oA29 LYS 46 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1l3oA29 LYS 46 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1l3oA29 ASP 47 H -0.04 0.08 0.21 -0.55 8.40 8.10 1l3oA29 ASP 47 HA -0.04 0.13 0.77 -0.75 4.63 4.74 1l3oA29 ASP 47 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.69 1l3oA29 ASP 47 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.60 1l3oA29 ALA 48 H -0.08 0.09 0.19 -0.55 8.40 8.04 1l3oA29 ALA 48 HA -0.13 0.05 0.46 -0.75 4.34 3.97 1l3oA29 ALA 48 HB3 -0.14 0.02 0.00 -0.04 1.41 1.26 1l3oA29 CYS 49 H -0.21 0.16 0.14 -0.55 8.50 8.05 1l3oA29 CYS 49 HA -0.37 0.01 0.39 -0.75 4.58 3.85 1l3oA29 CYS 49 HB2 -0.37 0.24 0.18 -0.04 2.97 2.99 1l3oA29 CYS 49 HB3 -0.56 0.02 0.05 -0.04 2.97 2.44 1l3oA29 LYS 50 H -0.20 0.73 -0.16 -0.55 8.42 8.23 1l3oA29 LYS 50 HA -0.08 0.02 0.32 -0.75 4.32 3.83 1l3oA29 LYS 50 HB2 -0.07 -0.13 -0.49 -0.04 1.87 1.13 1l3oA29 LYS 50 HB3 -0.03 0.07 -0.22 -0.04 1.79 1.57 1l3oA29 LYS 50 HG2 -0.06 0.09 0.02 -0.04 1.46 1.48 1l3oA29 LYS 50 HG3 -0.01 -0.16 -0.61 -0.04 1.46 0.64 1l3oA29 LYS 50 HD2 0.02 -0.11 -0.04 -0.04 1.69 1.52 1l3oA29 LYS 50 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 1l3oA29 LYS 50 HE2 0.01 0.24 -0.18 -0.04 2.99 3.02 1l3oA29 LYS 50 HE3 0.01 -0.12 -0.07 -0.04 2.99 2.77 1l3oA29 THR 51 H -0.07 0.59 -0.13 -0.55 8.28 8.12 1l3oA29 THR 51 HA -0.01 0.05 0.28 -0.75 4.39 3.95 1l3oA29 THR 51 HB -0.04 0.05 0.12 -0.04 4.32 4.40 1l3oA29 THR 51 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1l3oA29 CYS 52 H -0.07 0.09 -0.27 -0.55 8.50 7.70 1l3oA29 CYS 52 HA 0.00 0.07 0.46 -0.75 4.58 4.36 1l3oA29 CYS 52 HB2 -0.12 -0.13 0.07 -0.04 2.97 2.75 1l3oA29 CYS 52 HB3 0.01 0.06 0.02 -0.04 2.97 3.02 1l3oA29 HIS 53 H -0.01 0.68 -0.11 -0.55 8.41 8.42 1l3oA29 HIS 53 HA -0.02 -0.05 0.30 -0.75 4.63 4.11 1l3oA29 HIS 53 HB2 -0.02 0.22 0.18 -0.04 3.26 3.59 1l3oA29 HIS 53 HB3 -0.02 -0.10 -0.04 -0.04 3.20 3.00 1l3oA29 HIS 53 HD2 0.00 -0.05 -0.10 -0.04 6.97 6.77 1l3oA29 HIS 53 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1l3oA29 LYS 54 H 0.06 0.64 -0.10 -0.55 8.42 8.47 1l3oA29 LYS 54 HA 0.03 -0.04 0.44 -0.75 4.32 4.00 1l3oA29 LYS 54 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 1l3oA29 LYS 54 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1l3oA29 LYS 54 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.38 1l3oA29 LYS 54 HG3 0.02 0.18 -0.17 -0.04 1.46 1.44 1l3oA29 LYS 54 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1l3oA29 LYS 54 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 1l3oA29 LYS 54 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1l3oA29 LYS 54 HE3 0.00 0.00 -0.14 -0.04 2.99 2.81 1l3oA29 SER 55 H 0.03 0.56 -0.24 -0.55 8.46 8.25 1l3oA29 SER 55 HA 0.01 0.02 0.51 -0.75 4.49 4.28 1l3oA29 SER 55 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 1l3oA29 SER 55 HB3 0.01 0.10 0.18 -0.04 3.93 4.18 1l3oA29 ASN 56 H 0.02 0.33 -0.79 -0.55 8.53 7.54 1l3oA29 ASN 56 HA -0.01 0.11 0.74 -0.75 4.76 4.84 1l3oA29 ASN 56 HB2 -0.03 -0.10 0.12 -0.04 2.88 2.83 1l3oA29 ASN 56 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.63 1l3oA29 ASN 56 HD21 0.01 0.43 -0.21 -0.04 7.03 7.22 1l3oA29 ASN 56 HD22 0.03 -0.12 -0.19 -0.04 7.74 7.42 1l3oA29 ASN 57 H -0.01 0.60 0.23 -0.55 8.53 8.80 1l3oA29 ASN 57 HA -0.02 -0.02 0.33 -0.75 4.76 4.29 1l3oA29 ASN 57 HB2 -0.02 0.14 0.43 -0.04 2.88 3.39 1l3oA29 ASN 57 HB3 -0.01 -0.07 0.16 -0.04 2.79 2.82 1l3oA29 ASN 57 HD21 -0.01 0.33 -0.51 -0.04 7.03 6.80 1l3oA29 ASN 57 HD22 -0.00 0.04 -0.13 -0.04 7.74 7.61 1l3oA29 GLY 58 H -0.09 0.06 -0.02 -0.55 8.43 7.84 1l3oA29 GLY 58 HA2 -0.06 0.19 0.78 -0.51 4.01 4.41 1l3oA29 GLY 58 HA3 -0.13 0.04 0.29 -0.51 4.01 3.71 1l3oA29 PRO 59 HA -0.03 0.11 0.34 -0.51 4.44 4.34 1l3oA29 PRO 59 HB2 -0.01 -0.00 0.13 -0.04 2.28 2.36 1l3oA29 PRO 59 HB3 -0.05 0.06 0.13 -0.04 2.02 2.11 1l3oA29 PRO 59 HG2 -0.17 0.01 0.05 -0.04 2.03 1.88 1l3oA29 PRO 59 HG3 -0.19 0.08 0.07 -0.04 2.03 1.94 1l3oA29 PRO 59 HD2 -0.35 0.05 0.14 -0.04 3.68 3.48 1l3oA29 PRO 59 HD3 -0.19 0.15 0.15 -0.04 3.65 3.72 1l3oA29 THR 60 H -0.02 0.71 0.17 -0.55 8.28 8.59 1l3oA29 THR 60 HA 0.02 0.08 0.27 -0.75 4.39 4.00 1l3oA29 THR 60 HB -0.01 -0.00 -0.06 -0.04 4.32 4.21 1l3oA29 THR 60 HG23 -0.01 0.03 0.08 -0.04 1.22 1.28 1l3oA29 LYS 61 H 0.03 0.70 -0.21 -0.55 8.42 8.38 1l3oA29 LYS 61 HA 0.02 0.07 0.47 -0.75 4.32 4.14 1l3oA29 LYS 61 HB2 0.01 0.17 -0.37 -0.04 1.87 1.64 1l3oA29 LYS 61 HB3 0.02 -0.10 -0.11 -0.04 1.79 1.56 1l3oA29 LYS 61 HG2 0.02 -0.15 0.02 -0.04 1.46 1.32 1l3oA29 LYS 61 HG3 0.01 0.08 0.14 -0.04 1.46 1.65 1l3oA29 LYS 61 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1l3oA29 LYS 61 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1l3oA29 LYS 61 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 1l3oA29 LYS 61 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1l3oA29 CYS 62 H 0.04 0.19 0.10 -0.55 8.50 8.29 1l3oA29 CYS 62 HA 0.13 0.11 0.27 -0.75 4.58 4.33 1l3oA29 CYS 62 HB2 0.04 -0.05 0.12 -0.04 2.97 3.05 1l3oA29 CYS 62 HB3 0.08 0.06 0.00 -0.04 2.97 3.08 1l3oA29 GLY 63 H 0.06 0.06 -0.14 -0.55 8.43 7.87 1l3oA29 GLY 63 HA2 0.10 0.28 0.45 -0.51 4.01 4.34 1l3oA29 GLY 63 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 1l3oA29 GLY 64 H 0.05 0.38 -0.36 -0.55 8.43 7.95 1l3oA29 GLY 64 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1l3oA29 GLY 64 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 1l3oA29 CYS 65 H 0.06 0.55 -0.41 -0.55 8.50 8.16 1l3oA29 CYS 65 HA -0.02 0.06 0.72 -0.75 4.58 4.58 1l3oA29 CYS 65 HB2 0.02 0.00 -0.08 -0.04 2.97 2.88 1l3oA29 CYS 65 HB3 -0.08 0.04 0.06 -0.04 2.97 2.95 1l3oA29 HIS 66 H 0.09 0.58 -0.11 -0.55 8.41 8.42 1l3oA29 HIS 66 HA 0.07 0.21 0.51 -0.75 4.63 4.66 1l3oA29 HIS 66 HB2 0.04 -0.01 -0.26 -0.04 3.26 3.00 1l3oA29 HIS 66 HB3 0.05 -0.06 -0.19 -0.04 3.20 2.96 1l3oA29 HIS 66 HD2 0.07 -0.04 -0.17 -0.04 6.97 6.79 1l3oA29 HIS 66 HE1 0.11 -0.13 -0.01 -0.04 7.75 7.67 1l3oA29 ILE 67 H 0.13 0.70 0.13 -0.55 8.25 8.65 1l3oA29 ILE 67 HA 0.07 0.10 0.45 -0.75 4.18 4.04 1l3oA29 ILE 67 HB 0.07 -0.14 0.20 -0.04 1.89 1.98 1l3oA29 ILE 67 HG12 0.06 0.05 -0.06 -0.04 1.49 1.50 1l3oA29 ILE 67 HG13 0.08 0.19 -0.01 -0.04 1.21 1.42 1l3oA29 ILE 67 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.85 1l3oA29 ILE 67 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.78 1l3oA29 LYS 68 H 0.06 0.34 0.27 -0.55 8.42 8.53 1l3oA29 LYS 68 HA 0.03 0.17 0.59 -0.75 4.32 4.36 1l3oA29 LYS 68 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 1l3oA29 LYS 68 HB3 0.03 0.17 0.00 -0.04 1.79 1.95 1l3oA29 LYS 68 HG2 0.04 0.05 0.14 -0.04 1.46 1.64 1l3oA29 LYS 68 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1l3oA29 LYS 68 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 1l3oA29 LYS 68 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1l3oA29 LYS 68 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 1l3oA29 LYS 68 HE3 0.01 0.01 0.04 -0.04 2.99 3.01