============================================================================= 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 -3.300 -1.931 -8.357 -99.200 -91.000 PHE 15 1.000 -2.275 -1.820 -4.741 -99.200 -91.000 HIS 17 0.900 -8.317 -4.688 -0.285 -99.200 -91.000 HIS 20 0.900 0.199 -4.604 4.468 -99.200 -91.000 HIS 30 0.900 -10.341 1.090 2.604 -99.200 -91.000 HIS 45 0.900 6.038 5.860 -6.783 -99.200 -91.000 HIS 53 0.900 5.282 -0.188 3.097 -99.200 -91.000 HIS 66 0.900 7.113 -0.730 -7.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3oA20 ALA 1 HA -0.02 -0.07 0.18 -0.75 4.34 3.68 1l3oA20 ALA 1 HB3 0.06 0.00 -0.02 -0.04 1.41 1.41 1l3oA20 ASP 2 H -0.01 0.12 0.05 -0.55 8.40 8.01 1l3oA20 ASP 2 HA 0.05 -0.10 0.44 -0.75 4.63 4.27 1l3oA20 ASP 2 HB2 0.03 -0.03 0.01 -0.04 2.71 2.68 1l3oA20 ASP 2 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1l3oA20 VAL 3 H 0.17 -0.14 0.28 -0.55 8.24 7.99 1l3oA20 VAL 3 HA 0.10 -0.10 0.56 -0.75 4.13 3.94 1l3oA20 VAL 3 HB 0.05 0.18 0.01 -0.04 2.12 2.31 1l3oA20 VAL 3 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1l3oA20 VAL 3 HG23 0.06 -0.05 0.00 -0.04 0.95 0.93 1l3oA20 VAL 4 H 0.10 0.52 0.34 -0.55 8.24 8.66 1l3oA20 VAL 4 HA 0.02 0.19 0.79 -0.75 4.13 4.38 1l3oA20 VAL 4 HB 0.03 -0.08 0.10 -0.04 2.12 2.13 1l3oA20 VAL 4 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.82 1l3oA20 VAL 4 HG23 0.15 0.02 -0.16 -0.04 0.95 0.92 1l3oA20 THR 5 H -0.03 0.24 0.20 -0.55 8.28 8.14 1l3oA20 THR 5 HA 0.03 0.11 1.03 -0.75 4.39 4.81 1l3oA20 THR 5 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 1l3oA20 THR 5 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1l3oA20 TYR 6 H 0.09 0.42 0.12 -0.55 8.29 8.37 1l3oA20 TYR 6 HA -0.17 0.17 0.86 -0.75 4.56 4.67 1l3oA20 TYR 6 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.97 1l3oA20 TYR 6 HB3 -0.06 0.02 -0.04 -0.04 2.98 2.86 1l3oA20 TYR 6 HD2 -0.56 -0.06 -0.26 -0.04 7.15 6.23 1l3oA20 TYR 6 HE2 -0.45 0.04 -0.01 -0.04 6.85 6.39 1l3oA20 GLU 7 H -0.04 0.27 0.07 -0.55 8.60 8.34 1l3oA20 GLU 7 HA 0.05 0.00 0.67 -0.75 4.29 4.26 1l3oA20 GLU 7 HB2 -0.03 0.05 0.17 -0.04 2.09 2.24 1l3oA20 GLU 7 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 1l3oA20 GLU 7 HG2 0.01 0.00 -0.15 -0.04 2.34 2.17 1l3oA20 GLU 7 HG3 -0.03 0.00 -0.20 -0.04 2.34 2.07 1l3oA20 ASN 8 H 0.09 0.12 -0.01 -0.55 8.53 8.18 1l3oA20 ASN 8 HA 0.04 0.21 0.66 -0.75 4.76 4.92 1l3oA20 ASN 8 HB2 0.05 0.02 0.02 -0.04 2.88 2.94 1l3oA20 ASN 8 HB3 0.11 0.05 -0.06 -0.04 2.79 2.84 1l3oA20 ASN 8 HD21 0.19 -0.04 -0.09 -0.04 7.03 7.04 1l3oA20 ASN 8 HD22 0.32 0.56 0.01 -0.04 7.74 8.59 1l3oA20 ALA 9 H 0.04 -0.04 0.03 -0.55 8.40 7.88 1l3oA20 ALA 9 HA 0.01 0.13 0.52 -0.75 4.34 4.25 1l3oA20 ALA 9 HB3 0.00 0.06 -0.08 -0.04 1.41 1.35 1l3oA20 ALA 10 H -0.01 0.05 0.08 -0.55 8.40 7.98 1l3oA20 ALA 10 HA -0.03 0.18 0.54 -0.75 4.34 4.29 1l3oA20 ALA 10 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 1l3oA20 GLY 11 H 0.04 -0.08 -0.66 -0.55 8.43 7.18 1l3oA20 GLY 11 HA2 0.07 0.07 0.36 -0.51 4.01 4.00 1l3oA20 GLY 11 HA3 0.11 0.28 0.58 -0.51 4.01 4.47 1l3oA20 ASN 12 H 0.08 0.15 0.14 -0.55 8.53 8.35 1l3oA20 ASN 12 HA 0.13 0.01 0.75 -0.75 4.76 4.90 1l3oA20 ASN 12 HB2 0.06 0.12 0.03 -0.04 2.88 3.05 1l3oA20 ASN 12 HB3 0.05 -0.09 0.14 -0.04 2.79 2.85 1l3oA20 ASN 12 HD21 0.05 0.32 -0.13 -0.04 7.03 7.22 1l3oA20 ASN 12 HD22 0.03 -0.04 -0.19 -0.04 7.74 7.50 1l3oA20 VAL 13 H 0.10 0.54 0.39 -0.55 8.24 8.72 1l3oA20 VAL 13 HA 0.01 0.42 0.88 -0.75 4.13 4.69 1l3oA20 VAL 13 HB -0.16 0.11 -0.20 -0.04 2.12 1.83 1l3oA20 VAL 13 HG13 0.16 -0.01 0.00 -0.04 0.97 1.08 1l3oA20 VAL 13 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.85 1l3oA20 THR 14 H 0.04 0.33 0.08 -0.55 8.28 8.18 1l3oA20 THR 14 HA 0.07 0.19 0.81 -0.75 4.39 4.70 1l3oA20 THR 14 HB 0.02 0.05 0.16 -0.04 4.32 4.50 1l3oA20 THR 14 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.00 1l3oA20 PHE 15 H 0.21 0.57 0.22 -0.55 8.34 8.79 1l3oA20 PHE 15 HA -0.22 0.07 0.72 -0.75 4.62 4.43 1l3oA20 PHE 15 HB2 -0.04 0.09 0.20 -0.04 3.15 3.36 1l3oA20 PHE 15 HB3 -0.20 -0.02 0.09 -0.04 3.06 2.88 1l3oA20 PHE 15 HD2 -0.22 -0.04 -0.08 -0.04 7.28 6.89 1l3oA20 PHE 15 HE2 -0.52 0.02 -0.04 -0.04 7.38 6.80 1l3oA20 PHE 15 HZ -1.36 0.02 -0.05 -0.04 7.32 5.90 1l3oA20 ASP 16 H -0.25 0.33 0.08 -0.55 8.40 8.01 1l3oA20 ASP 16 HA 0.01 0.08 0.26 -0.75 4.63 4.23 1l3oA20 ASP 16 HB2 -0.20 -0.13 0.22 -0.04 2.71 2.56 1l3oA20 ASP 16 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 1l3oA20 HIS 17 H 0.13 0.71 0.26 -0.55 8.41 8.96 1l3oA20 HIS 17 HA 0.06 0.08 0.10 -0.75 4.63 4.11 1l3oA20 HIS 17 HB2 0.08 0.09 0.30 -0.04 3.26 3.69 1l3oA20 HIS 17 HB3 0.06 -0.13 0.19 -0.04 3.20 3.28 1l3oA20 HIS 17 HD2 0.12 -0.10 0.06 -0.04 6.97 7.00 1l3oA20 HIS 17 HE1 0.14 0.00 -0.03 -0.04 7.75 7.82 1l3oA20 LYS 18 H 0.15 -0.07 -0.10 -0.55 8.42 7.85 1l3oA20 LYS 18 HA 0.08 0.18 0.66 -0.75 4.32 4.49 1l3oA20 LYS 18 HB2 0.06 -0.09 0.11 -0.04 1.87 1.91 1l3oA20 LYS 18 HB3 0.06 0.02 0.07 -0.04 1.79 1.91 1l3oA20 LYS 18 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 1l3oA20 LYS 18 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 1l3oA20 LYS 18 HD2 0.03 0.00 -0.02 -0.04 1.69 1.65 1l3oA20 LYS 18 HD3 0.03 0.02 -0.05 -0.04 1.68 1.65 1l3oA20 LYS 18 HE2 0.01 0.03 -0.02 -0.04 2.99 2.98 1l3oA20 LYS 18 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1l3oA20 ALA 19 H 0.09 0.01 -0.04 -0.55 8.40 7.91 1l3oA20 ALA 19 HA 0.08 0.08 0.27 -0.75 4.34 4.02 1l3oA20 ALA 19 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 1l3oA20 HIS 20 H 0.21 0.59 -0.09 -0.55 8.41 8.58 1l3oA20 HIS 20 HA 0.02 0.10 0.66 -0.75 4.63 4.65 1l3oA20 HIS 20 HB2 0.04 0.11 0.02 -0.04 3.26 3.39 1l3oA20 HIS 20 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 1l3oA20 HIS 20 HD2 0.00 -0.00 -0.00 -0.04 6.97 6.92 1l3oA20 HIS 20 HE1 0.05 0.06 0.03 -0.04 7.75 7.84 1l3oA20 ALA 21 H 0.17 0.27 -0.27 -0.55 8.40 8.02 1l3oA20 ALA 21 HA 0.09 -0.22 0.39 -0.75 4.34 3.85 1l3oA20 ALA 21 HB3 0.10 0.06 0.21 -0.04 1.41 1.75 1l3oA20 GLU 22 H 0.07 0.65 -0.15 -0.55 8.60 8.62 1l3oA20 GLU 22 HA 0.03 -0.00 0.36 -0.75 4.29 3.92 1l3oA20 GLU 22 HB2 0.04 0.21 0.08 -0.04 2.09 2.38 1l3oA20 GLU 22 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1l3oA20 GLU 22 HG2 0.05 0.09 -0.08 -0.04 2.34 2.35 1l3oA20 GLU 22 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 1l3oA20 LYS 23 H 0.02 0.40 -0.36 -0.55 8.42 7.92 1l3oA20 LYS 23 HA -0.00 0.13 0.85 -0.75 4.32 4.54 1l3oA20 LYS 23 HB2 -0.03 0.06 0.16 -0.04 1.87 2.01 1l3oA20 LYS 23 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.64 1l3oA20 LYS 23 HG2 -0.02 -0.00 0.08 -0.04 1.46 1.47 1l3oA20 LYS 23 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 1l3oA20 LYS 23 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1l3oA20 LYS 23 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1l3oA20 LYS 23 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1l3oA20 LYS 23 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1l3oA20 LEU 24 H 0.01 0.61 0.17 -0.55 8.37 8.61 1l3oA20 LEU 24 HA -0.01 0.08 0.33 -0.75 4.35 4.00 1l3oA20 LEU 24 HB2 0.05 -0.09 -0.18 -0.04 1.64 1.38 1l3oA20 LEU 24 HB3 0.02 -0.11 -0.14 -0.04 1.64 1.37 1l3oA20 LEU 24 HG -0.06 0.12 -0.02 -0.04 1.64 1.64 1l3oA20 LEU 24 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.77 1l3oA20 LEU 24 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1l3oA20 GLY 25 H 0.04 0.69 0.05 -0.55 8.43 8.66 1l3oA20 GLY 25 HA2 0.03 0.10 0.27 -0.51 4.01 3.90 1l3oA20 GLY 25 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 1l3oA20 CYS 26 H 0.08 0.10 -0.05 -0.55 8.50 8.08 1l3oA20 CYS 26 HA 0.17 0.02 0.31 -0.75 4.58 4.32 1l3oA20 CYS 26 HB2 0.08 0.15 0.13 -0.04 2.97 3.28 1l3oA20 CYS 26 HB3 0.15 0.02 -0.02 -0.04 2.97 3.07 1l3oA20 ASP 27 H 0.06 0.82 0.21 -0.55 8.40 8.95 1l3oA20 ASP 27 HA 0.08 0.19 0.23 -0.75 4.63 4.37 1l3oA20 ASP 27 HB2 0.04 0.07 0.15 -0.04 2.71 2.93 1l3oA20 ASP 27 HB3 0.03 0.06 0.07 -0.04 2.70 2.83 1l3oA20 ALA 28 H 0.04 0.23 -0.49 -0.55 8.40 7.63 1l3oA20 ALA 28 HA 0.01 0.05 0.23 -0.75 4.34 3.87 1l3oA20 ALA 28 HB3 0.01 0.04 -0.09 -0.04 1.41 1.32 1l3oA20 CYS 29 H 0.01 0.59 -0.46 -0.55 8.50 8.10 1l3oA20 CYS 29 HA -0.12 0.08 0.77 -0.75 4.58 4.55 1l3oA20 CYS 29 HB2 -0.23 0.09 0.01 -0.04 2.97 2.80 1l3oA20 CYS 29 HB3 -0.40 -0.05 0.12 -0.04 2.97 2.60 1l3oA20 HIS 30 H 0.06 0.46 -0.16 -0.55 8.41 8.23 1l3oA20 HIS 30 HA 0.02 0.10 0.67 -0.75 4.63 4.68 1l3oA20 HIS 30 HB2 0.04 0.00 -0.22 -0.04 3.26 3.04 1l3oA20 HIS 30 HB3 0.03 0.02 -0.24 -0.04 3.20 2.97 1l3oA20 HIS 30 HD2 0.09 -0.04 -0.09 -0.04 6.97 6.89 1l3oA20 HIS 30 HE1 0.09 0.14 0.14 -0.04 7.75 8.08 1l3oA20 GLU 31 H 0.06 0.16 -0.06 -0.55 8.60 8.21 1l3oA20 GLU 31 HA 0.05 0.08 0.35 -0.75 4.29 4.02 1l3oA20 GLU 31 HB2 0.03 -0.03 0.16 -0.04 2.09 2.22 1l3oA20 GLU 31 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 1l3oA20 GLU 31 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1l3oA20 GLU 31 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 1l3oA20 GLY 32 H 0.05 0.59 0.28 -0.55 8.43 8.81 1l3oA20 GLY 32 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1l3oA20 GLY 32 HA3 0.03 0.11 0.71 -0.51 4.01 4.35 1l3oA20 THR 33 H 0.04 0.20 -0.14 -0.55 8.28 7.83 1l3oA20 THR 33 HA -0.02 0.20 0.78 -0.75 4.39 4.60 1l3oA20 THR 33 HB -0.02 0.07 -0.05 -0.04 4.32 4.28 1l3oA20 THR 33 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 1l3oA20 PRO 34 HA -0.89 0.08 0.67 -0.51 4.44 3.79 1l3oA20 PRO 34 HB2 -0.27 0.04 0.00 -0.04 2.28 2.01 1l3oA20 PRO 34 HB3 -0.38 0.01 0.05 -0.04 2.02 1.66 1l3oA20 PRO 34 HG2 -0.10 0.03 0.15 -0.04 2.03 2.06 1l3oA20 PRO 34 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 1l3oA20 PRO 34 HD2 -0.06 0.10 0.21 -0.04 3.68 3.89 1l3oA20 PRO 34 HD3 -0.07 0.16 0.11 -0.04 3.65 3.81 1l3oA20 ALA 35 H -0.12 0.28 0.20 -0.55 8.40 8.21 1l3oA20 ALA 35 HA -0.00 0.14 0.58 -0.75 4.34 4.30 1l3oA20 ALA 35 HB3 0.02 0.02 -0.15 -0.04 1.41 1.26 1l3oA20 LYS 36 H 0.06 0.16 0.08 -0.55 8.42 8.15 1l3oA20 LYS 36 HA 0.14 0.10 0.53 -0.75 4.32 4.34 1l3oA20 LYS 36 HB2 0.06 -0.02 0.17 -0.04 1.87 2.04 1l3oA20 LYS 36 HB3 0.09 0.06 0.02 -0.04 1.79 1.91 1l3oA20 LYS 36 HG2 0.10 0.05 -0.01 -0.04 1.46 1.56 1l3oA20 LYS 36 HG3 0.06 -0.03 0.02 -0.04 1.46 1.48 1l3oA20 LYS 36 HD2 0.05 0.02 0.00 -0.04 1.69 1.73 1l3oA20 LYS 36 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1l3oA20 LYS 36 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1l3oA20 LYS 36 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1l3oA20 ILE 37 H 0.15 0.34 0.31 -0.55 8.25 8.49 1l3oA20 ILE 37 HA 0.06 0.04 0.52 -0.75 4.18 4.04 1l3oA20 ILE 37 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 1l3oA20 ILE 37 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 1l3oA20 ILE 37 HG13 0.16 0.11 0.07 -0.04 1.21 1.51 1l3oA20 ILE 37 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1l3oA20 ILE 37 HD13 -0.04 -0.01 0.13 -0.04 0.88 0.92 1l3oA20 ALA 38 H 0.04 0.14 0.15 -0.55 8.40 8.18 1l3oA20 ALA 38 HA 0.07 0.11 0.60 -0.75 4.34 4.37 1l3oA20 ALA 38 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1l3oA20 ILE 39 H 0.11 0.29 0.18 -0.55 8.25 8.29 1l3oA20 ILE 39 HA -0.04 -0.01 0.77 -0.75 4.18 4.15 1l3oA20 ILE 39 HB 0.14 0.05 0.16 -0.04 1.89 2.19 1l3oA20 ILE 39 HG12 0.06 0.22 -0.20 -0.04 1.49 1.53 1l3oA20 ILE 39 HG13 -0.06 0.01 -0.05 -0.04 1.21 1.07 1l3oA20 ILE 39 HG23 -0.29 -0.02 -0.08 -0.04 0.93 0.49 1l3oA20 ILE 39 HD13 -0.13 0.02 -0.21 -0.04 0.88 0.52 1l3oA20 ASP 40 H -0.04 0.06 0.34 -0.55 8.40 8.21 1l3oA20 ASP 40 HA -0.02 0.24 0.60 -0.75 4.63 4.70 1l3oA20 ASP 40 HB2 0.02 0.17 -0.21 -0.04 2.71 2.65 1l3oA20 ASP 40 HB3 -0.01 -0.03 -0.09 -0.04 2.70 2.52 1l3oA20 LYS 41 H -0.11 0.27 0.09 -0.55 8.42 8.11 1l3oA20 LYS 41 HA -0.67 0.04 0.42 -0.75 4.32 3.36 1l3oA20 LYS 41 HB2 -0.13 0.09 0.16 -0.04 1.87 1.95 1l3oA20 LYS 41 HB3 -0.26 0.02 0.12 -0.04 1.79 1.63 1l3oA20 LYS 41 HG2 -0.05 -0.08 0.06 -0.04 1.46 1.35 1l3oA20 LYS 41 HG3 -0.02 0.07 0.11 -0.04 1.46 1.58 1l3oA20 LYS 41 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 1l3oA20 LYS 41 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 1l3oA20 LYS 41 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1l3oA20 LYS 41 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1l3oA20 LYS 42 H -0.09 0.37 0.05 -0.55 8.42 8.19 1l3oA20 LYS 42 HA 0.01 0.19 0.61 -0.75 4.32 4.38 1l3oA20 LYS 42 HB2 -0.02 0.03 -0.58 -0.04 1.87 1.26 1l3oA20 LYS 42 HB3 -0.01 -0.05 -0.14 -0.04 1.79 1.55 1l3oA20 LYS 42 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1l3oA20 LYS 42 HG3 0.01 0.08 0.05 -0.04 1.46 1.55 1l3oA20 LYS 42 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1l3oA20 LYS 42 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1l3oA20 LYS 42 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 1l3oA20 LYS 42 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1l3oA20 SER 43 H -0.04 0.10 0.18 -0.55 8.46 8.15 1l3oA20 SER 43 HA -0.02 0.18 0.89 -0.75 4.49 4.79 1l3oA20 SER 43 HB2 -0.04 0.02 0.18 -0.04 3.95 4.06 1l3oA20 SER 43 HB3 -0.02 0.10 0.21 -0.04 3.93 4.18 1l3oA20 ALA 44 H -0.09 0.25 0.38 -0.55 8.40 8.40 1l3oA20 ALA 44 HA -0.13 0.21 0.33 -0.75 4.34 4.00 1l3oA20 ALA 44 HB3 -0.17 -0.02 -0.03 -0.04 1.41 1.15 1l3oA20 HIS 45 H 0.02 -0.05 -0.20 -0.55 8.41 7.63 1l3oA20 HIS 45 HA -0.03 0.17 0.47 -0.75 4.63 4.49 1l3oA20 HIS 45 HB2 -0.00 -0.06 -0.19 -0.04 3.26 2.97 1l3oA20 HIS 45 HB3 -0.00 0.10 -0.02 -0.04 3.20 3.24 1l3oA20 HIS 45 HD2 -0.00 0.05 -0.27 -0.04 6.97 6.70 1l3oA20 HIS 45 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 1l3oA20 LYS 46 H 0.04 0.18 -0.55 -0.55 8.42 7.54 1l3oA20 LYS 46 HA 0.02 0.14 0.68 -0.75 4.32 4.41 1l3oA20 LYS 46 HB2 0.01 0.04 0.22 -0.04 1.87 2.09 1l3oA20 LYS 46 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1l3oA20 LYS 46 HG2 0.02 -0.01 0.01 -0.04 1.46 1.45 1l3oA20 LYS 46 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 1l3oA20 LYS 46 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 1l3oA20 LYS 46 HD3 0.01 0.02 0.13 -0.04 1.68 1.79 1l3oA20 LYS 46 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1l3oA20 LYS 46 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1l3oA20 ASP 47 H -0.01 0.39 0.10 -0.55 8.40 8.34 1l3oA20 ASP 47 HA -0.01 0.14 0.70 -0.75 4.63 4.71 1l3oA20 ASP 47 HB2 -0.00 0.10 -0.24 -0.04 2.71 2.52 1l3oA20 ASP 47 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.70 1l3oA20 ALA 48 H -0.04 0.12 0.12 -0.55 8.40 8.05 1l3oA20 ALA 48 HA -0.07 0.06 0.48 -0.75 4.34 4.06 1l3oA20 ALA 48 HB3 -0.09 -0.00 0.01 -0.04 1.41 1.29 1l3oA20 CYS 49 H -0.08 0.15 0.17 -0.55 8.50 8.19 1l3oA20 CYS 49 HA -0.04 -0.02 0.41 -0.75 4.58 4.18 1l3oA20 CYS 49 HB2 -0.24 0.21 0.26 -0.04 2.97 3.16 1l3oA20 CYS 49 HB3 -0.35 0.00 0.05 -0.04 2.97 2.63 1l3oA20 LYS 50 H -0.07 0.69 -0.35 -0.55 8.42 8.13 1l3oA20 LYS 50 HA 0.01 0.01 0.16 -0.75 4.32 3.74 1l3oA20 LYS 50 HB2 -0.01 -0.05 -0.55 -0.04 1.87 1.22 1l3oA20 LYS 50 HB3 0.00 0.13 -0.37 -0.04 1.79 1.51 1l3oA20 LYS 50 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.32 1l3oA20 LYS 50 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 1l3oA20 LYS 50 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 1l3oA20 LYS 50 HD3 -0.01 0.06 -0.08 -0.04 1.68 1.62 1l3oA20 LYS 50 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.88 1l3oA20 LYS 50 HE3 0.02 -0.13 -0.04 -0.04 2.99 2.80 1l3oA20 THR 51 H 0.00 0.61 -0.14 -0.55 8.28 8.20 1l3oA20 THR 51 HA 0.01 0.08 0.19 -0.75 4.39 3.92 1l3oA20 THR 51 HB -0.00 0.02 0.06 -0.04 4.32 4.35 1l3oA20 THR 51 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 1l3oA20 CYS 52 H 0.04 0.17 -0.29 -0.55 8.50 7.87 1l3oA20 CYS 52 HA -0.02 0.00 0.62 -0.75 4.58 4.44 1l3oA20 CYS 52 HB2 0.14 0.14 0.15 -0.04 2.97 3.35 1l3oA20 CYS 52 HB3 -0.04 -0.02 0.05 -0.04 2.97 2.92 1l3oA20 HIS 53 H 0.21 0.47 -0.15 -0.55 8.41 8.40 1l3oA20 HIS 53 HA -0.02 -0.00 0.29 -0.75 4.63 4.15 1l3oA20 HIS 53 HB2 -0.03 0.10 0.01 -0.04 3.26 3.31 1l3oA20 HIS 53 HB3 -0.02 -0.07 0.06 -0.04 3.20 3.12 1l3oA20 HIS 53 HD2 -0.01 0.07 0.04 -0.04 6.97 7.02 1l3oA20 HIS 53 HE1 0.03 0.05 -0.02 -0.04 7.75 7.77 1l3oA20 LYS 54 H -0.01 0.42 -0.59 -0.55 8.42 7.69 1l3oA20 LYS 54 HA 0.01 0.08 0.43 -0.75 4.32 4.09 1l3oA20 LYS 54 HB2 0.01 0.10 -0.05 -0.04 1.87 1.88 1l3oA20 LYS 54 HB3 0.00 -0.06 -0.06 -0.04 1.79 1.63 1l3oA20 LYS 54 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 1l3oA20 LYS 54 HG3 0.03 0.21 -0.49 -0.04 1.46 1.17 1l3oA20 LYS 54 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 1l3oA20 LYS 54 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 1l3oA20 LYS 54 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1l3oA20 LYS 54 HE3 0.00 0.03 -0.18 -0.04 2.99 2.81 1l3oA20 SER 55 H -0.01 0.45 0.11 -0.55 8.46 8.46 1l3oA20 SER 55 HA -0.02 0.04 0.55 -0.75 4.49 4.32 1l3oA20 SER 55 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 1l3oA20 SER 55 HB3 -0.02 0.05 0.30 -0.04 3.93 4.22 1l3oA20 ASN 56 H -0.06 0.62 0.14 -0.55 8.53 8.68 1l3oA20 ASN 56 HA -0.06 0.08 0.52 -0.75 4.76 4.54 1l3oA20 ASN 56 HB2 -0.13 0.06 0.16 -0.04 2.88 2.92 1l3oA20 ASN 56 HB3 -0.11 -0.03 0.13 -0.04 2.79 2.73 1l3oA20 ASN 56 HD21 -0.07 0.00 0.01 -0.04 7.03 6.94 1l3oA20 ASN 56 HD22 -0.10 -0.02 0.02 -0.04 7.74 7.60 1l3oA20 ASN 57 H -0.04 0.59 0.04 -0.55 8.53 8.57 1l3oA20 ASN 57 HA -0.03 0.05 0.33 -0.75 4.76 4.35 1l3oA20 ASN 57 HB2 -0.05 -0.02 0.05 -0.04 2.88 2.82 1l3oA20 ASN 57 HB3 -0.03 -0.01 -0.00 -0.04 2.79 2.71 1l3oA20 ASN 57 HD21 -0.08 0.15 -0.24 -0.04 7.03 6.81 1l3oA20 ASN 57 HD22 -0.06 -0.03 -0.17 -0.04 7.74 7.44 1l3oA20 GLY 58 H -0.09 0.52 0.27 -0.55 8.43 8.59 1l3oA20 GLY 58 HA2 -0.04 -0.04 0.10 -0.51 4.01 3.52 1l3oA20 GLY 58 HA3 -0.00 0.16 -0.20 -0.51 4.01 3.46 1l3oA20 PRO 59 HA 0.02 0.13 0.40 -0.51 4.44 4.48 1l3oA20 PRO 59 HB2 0.04 -0.07 0.18 -0.04 2.28 2.39 1l3oA20 PRO 59 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1l3oA20 PRO 59 HG2 0.13 0.01 0.05 -0.04 2.03 2.17 1l3oA20 PRO 59 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1l3oA20 PRO 59 HD2 -0.01 0.11 0.12 -0.04 3.68 3.87 1l3oA20 PRO 59 HD3 -0.03 0.11 0.11 -0.04 3.65 3.79 1l3oA20 THR 60 H 0.02 0.83 0.10 -0.55 8.28 8.69 1l3oA20 THR 60 HA 0.03 0.04 0.06 -0.75 4.39 3.77 1l3oA20 THR 60 HB 0.03 0.23 0.05 -0.04 4.32 4.58 1l3oA20 THR 60 HG23 0.00 0.01 0.07 -0.04 1.22 1.27 1l3oA20 LYS 61 H 0.03 0.49 -0.53 -0.55 8.42 7.85 1l3oA20 LYS 61 HA 0.01 0.20 0.46 -0.75 4.32 4.23 1l3oA20 LYS 61 HB2 0.01 0.02 -0.09 -0.04 1.87 1.77 1l3oA20 LYS 61 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 1l3oA20 LYS 61 HG2 0.01 -0.04 0.14 -0.04 1.46 1.53 1l3oA20 LYS 61 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1l3oA20 LYS 61 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1l3oA20 LYS 61 HD3 0.01 0.00 0.02 -0.04 1.68 1.66 1l3oA20 LYS 61 HE2 0.00 0.00 -0.06 -0.04 2.99 2.90 1l3oA20 LYS 61 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1l3oA20 CYS 62 H 0.02 0.26 -0.58 -0.55 8.50 7.66 1l3oA20 CYS 62 HA 0.12 0.03 0.33 -0.75 4.58 4.30 1l3oA20 CYS 62 HB2 0.03 0.11 0.27 -0.04 2.97 3.34 1l3oA20 CYS 62 HB3 0.06 0.02 0.08 -0.04 2.97 3.08 1l3oA20 GLY 63 H 0.05 0.69 0.06 -0.55 8.43 8.68 1l3oA20 GLY 63 HA2 0.07 0.33 0.35 -0.51 4.01 4.25 1l3oA20 GLY 63 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 1l3oA20 GLY 64 H 0.04 0.04 -0.42 -0.55 8.43 7.54 1l3oA20 GLY 64 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 1l3oA20 GLY 64 HA3 0.06 0.15 0.26 -0.51 4.01 3.97 1l3oA20 CYS 65 H 0.02 0.42 -0.42 -0.55 8.50 7.97 1l3oA20 CYS 65 HA -0.09 0.08 0.80 -0.75 4.58 4.61 1l3oA20 CYS 65 HB2 -0.22 0.05 0.06 -0.04 2.97 2.81 1l3oA20 CYS 65 HB3 -0.34 -0.10 -0.04 -0.04 2.97 2.45 1l3oA20 HIS 66 H 0.09 0.54 0.09 -0.55 8.41 8.58 1l3oA20 HIS 66 HA 0.04 0.24 0.35 -0.75 4.63 4.50 1l3oA20 HIS 66 HB2 0.02 -0.09 -0.03 -0.04 3.26 3.12 1l3oA20 HIS 66 HB3 0.03 0.16 0.01 -0.04 3.20 3.36 1l3oA20 HIS 66 HD2 0.04 -0.02 0.02 -0.04 6.97 6.96 1l3oA20 HIS 66 HE1 0.07 -0.12 -0.09 -0.04 7.75 7.57 1l3oA20 ILE 67 H 0.09 0.68 0.16 -0.55 8.25 8.62 1l3oA20 ILE 67 HA 0.05 0.05 0.34 -0.75 4.18 3.86 1l3oA20 ILE 67 HB 0.05 -0.18 0.14 -0.04 1.89 1.86 1l3oA20 ILE 67 HG12 0.05 0.24 0.01 -0.04 1.49 1.75 1l3oA20 ILE 67 HG13 0.04 -0.09 -0.04 -0.04 1.21 1.07 1l3oA20 ILE 67 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1l3oA20 ILE 67 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1l3oA20 LYS 68 H 0.04 0.36 0.13 -0.55 8.42 8.40 1l3oA20 LYS 68 HA 0.03 0.09 0.45 -0.75 4.32 4.14 1l3oA20 LYS 68 HB2 0.05 0.20 -0.34 -0.04 1.87 1.73 1l3oA20 LYS 68 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1l3oA20 LYS 68 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1l3oA20 LYS 68 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1l3oA20 LYS 68 HD2 0.02 -0.03 0.06 -0.04 1.69 1.69 1l3oA20 LYS 68 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1l3oA20 LYS 68 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1l3oA20 LYS 68 HE3 0.03 0.08 -0.04 -0.04 2.99 3.03