============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 3.647 -13.009 15.033 -99.200 -91.000 PHE 29 1.000 8.106 -1.763 7.114 -99.200 -91.000 PHE 45 1.000 -2.226 8.544 6.415 -99.200 -91.000 PHE 52 1.000 2.746 -14.893 6.911 -99.200 -91.000 PHE 73 1.000 -3.272 11.646 13.889 -99.200 -91.000 HIS 83 0.900 -5.693 -11.473 7.078 -99.200 -91.000 HIS 84 0.900 -13.280 -15.932 7.418 -99.200 -91.000 HIS 85 0.900 -9.630 -20.455 4.266 -99.200 -91.000 HIS 86 0.900 -5.176 -17.762 10.116 -99.200 -91.000 HIS 87 0.900 1.069 -19.533 6.327 -99.200 -91.000 HIS 88 0.900 -4.909 -20.833 -1.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ko1A5 MET 1 HA 0.03 -0.08 0.24 -0.75 4.52 3.96 2ko1A5 MET 1 HB2 0.01 -0.02 0.07 -0.04 2.15 2.18 2ko1A5 MET 1 HB3 0.01 -0.01 0.13 -0.04 2.03 2.12 2ko1A5 MET 1 HG2 0.02 -0.00 -0.17 -0.04 2.63 2.44 2ko1A5 MET 1 HG3 0.02 -0.01 -0.03 -0.04 2.56 2.50 2ko1A5 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2ko1A5 THR 2 H 0.07 0.23 0.16 -0.55 8.28 8.20 2ko1A5 THR 2 HA 0.04 0.01 0.41 -0.75 4.39 4.10 2ko1A5 THR 2 HB 0.02 0.21 0.03 -0.04 4.32 4.54 2ko1A5 THR 2 HG23 0.08 0.01 -0.24 -0.04 1.22 1.03 2ko1A5 ASP 3 H 0.05 0.09 0.12 -0.55 8.40 8.11 2ko1A5 ASP 3 HA 0.08 0.24 0.66 -0.75 4.63 4.85 2ko1A5 ASP 3 HB2 0.07 -0.06 -0.31 -0.04 2.71 2.37 2ko1A5 ASP 3 HB3 0.02 -0.06 -0.11 -0.04 2.70 2.51 2ko1A5 PHE 4 H -0.18 0.50 0.32 -0.55 8.34 8.43 2ko1A5 PHE 4 HA 0.25 0.21 0.90 -0.75 4.62 5.23 2ko1A5 PHE 4 HB2 -0.00 0.02 0.03 -0.04 3.15 3.16 2ko1A5 PHE 4 HB3 0.05 0.08 -0.06 -0.04 3.06 3.09 2ko1A5 PHE 4 HD2 -0.02 0.16 -0.27 -0.04 7.28 7.10 2ko1A5 PHE 4 HE2 -0.03 -0.13 -0.17 -0.04 7.38 7.01 2ko1A5 PHE 4 HZ -0.02 -0.08 -0.17 -0.04 7.32 7.00 2ko1A5 LEU 5 H 0.06 0.17 0.13 -0.55 8.37 8.18 2ko1A5 LEU 5 HA -0.92 0.09 0.53 -0.75 4.35 3.30 2ko1A5 LEU 5 HB2 -1.07 0.05 0.09 -0.04 1.64 0.66 2ko1A5 LEU 5 HB3 -0.27 -0.02 0.20 -0.04 1.64 1.51 2ko1A5 LEU 5 HG -0.44 0.00 -0.22 -0.04 1.64 0.94 2ko1A5 LEU 5 HD13 -0.61 0.04 -0.18 -0.04 0.93 0.14 2ko1A5 LEU 5 HD23 -0.39 0.01 -0.03 -0.04 0.89 0.43 2ko1A5 ALA 6 H -0.33 0.60 0.53 -0.55 8.40 8.65 2ko1A5 ALA 6 HA 0.06 0.15 0.83 -0.75 4.34 4.63 2ko1A5 ALA 6 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.30 2ko1A5 GLY 7 H 0.00 0.18 0.23 -0.55 8.43 8.30 2ko1A5 GLY 7 HA2 -0.03 0.40 1.17 -0.51 4.01 5.04 2ko1A5 GLY 7 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 2ko1A5 ILE 8 H 0.01 0.77 0.41 -0.55 8.25 8.89 2ko1A5 ILE 8 HA 0.01 0.20 1.09 -0.75 4.18 4.73 2ko1A5 ILE 8 HB 0.05 -0.06 0.06 -0.04 1.89 1.89 2ko1A5 ILE 8 HG12 0.01 0.05 -0.20 -0.04 1.49 1.30 2ko1A5 ILE 8 HG13 0.01 -0.07 -0.43 -0.04 1.21 0.68 2ko1A5 ILE 8 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 2ko1A5 ILE 8 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 2ko1A5 ARG 9 H 0.01 0.81 0.31 -0.55 8.46 9.03 2ko1A5 ARG 9 HA 0.01 0.30 1.05 -0.75 4.34 4.95 2ko1A5 ARG 9 HB2 0.01 -0.03 -0.13 -0.04 1.90 1.71 2ko1A5 ARG 9 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 2ko1A5 ARG 9 HG2 -0.03 -0.01 -0.30 -0.04 1.67 1.29 2ko1A5 ARG 9 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 2ko1A5 ARG 9 HD2 -0.00 0.00 -0.11 -0.04 3.22 3.07 2ko1A5 ARG 9 HD3 0.00 -0.00 -0.11 -0.04 3.22 3.07 2ko1A5 ILE 10 H -0.00 0.60 0.25 -0.55 8.25 8.55 2ko1A5 ILE 10 HA -0.08 0.34 1.06 -0.75 4.18 4.74 2ko1A5 ILE 10 HB 0.05 -0.17 0.23 -0.04 1.89 1.96 2ko1A5 ILE 10 HG12 0.02 0.05 -0.12 -0.04 1.49 1.40 2ko1A5 ILE 10 HG13 0.03 0.02 -0.17 -0.04 1.21 1.05 2ko1A5 ILE 10 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.77 2ko1A5 ILE 10 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 2ko1A5 VAL 11 H -0.23 0.67 0.30 -0.55 8.24 8.43 2ko1A5 VAL 11 HA -0.52 0.51 1.32 -0.75 4.13 4.69 2ko1A5 VAL 11 HB -0.18 -0.05 0.20 -0.04 2.12 2.05 2ko1A5 VAL 11 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 2ko1A5 VAL 11 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 2ko1A5 GLY 12 H -1.42 0.50 0.34 -0.55 8.43 7.29 2ko1A5 GLY 12 HA2 -1.45 0.12 1.05 -0.51 4.01 3.22 2ko1A5 GLY 12 HA3 -0.68 0.03 0.28 -0.51 4.01 3.13 2ko1A5 GLU 13 H 0.04 0.60 0.31 -0.55 8.60 9.00 2ko1A5 GLU 13 HA 0.22 0.08 0.58 -0.75 4.29 4.41 2ko1A5 GLU 13 HB2 0.16 0.06 0.03 -0.04 2.09 2.29 2ko1A5 GLU 13 HB3 0.29 0.04 0.16 -0.04 1.99 2.44 2ko1A5 GLU 13 HG2 0.18 0.24 0.31 -0.04 2.34 3.03 2ko1A5 GLU 13 HG3 0.15 -0.14 0.09 -0.04 2.34 2.40 2ko1A5 ASP 14 H 0.19 0.46 0.35 -0.55 8.40 8.86 2ko1A5 ASP 14 HA 0.30 -0.08 0.41 -0.75 4.63 4.51 2ko1A5 ASP 14 HB2 0.20 -0.05 -0.34 -0.04 2.71 2.48 2ko1A5 ASP 14 HB3 0.12 0.20 -0.15 -0.04 2.70 2.84 2ko1A5 LYS 15 H 0.06 0.07 0.33 -0.55 8.42 8.31 2ko1A5 LYS 15 HA 0.03 0.29 0.83 -0.75 4.32 4.72 2ko1A5 LYS 15 HB2 0.06 0.00 0.06 -0.04 1.87 1.95 2ko1A5 LYS 15 HB3 0.03 -0.08 0.08 -0.04 1.79 1.76 2ko1A5 LYS 15 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 2ko1A5 LYS 15 HG3 0.08 0.09 -0.41 -0.04 1.46 1.18 2ko1A5 LYS 15 HD2 0.08 0.01 -0.04 -0.04 1.69 1.69 2ko1A5 LYS 15 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.64 2ko1A5 LYS 15 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2ko1A5 LYS 15 HE3 0.07 0.03 -0.05 -0.04 2.99 3.00 2ko1A5 ASN 16 H 0.01 0.25 0.11 -0.55 8.53 8.35 2ko1A5 ASN 16 HA -0.02 0.13 0.30 -0.75 4.76 4.41 2ko1A5 ASN 16 HB2 -0.01 0.06 0.20 -0.04 2.88 3.09 2ko1A5 ASN 16 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 2ko1A5 ASN 16 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 2ko1A5 ASN 16 HD22 -0.01 0.03 0.13 -0.04 7.74 7.85 2ko1A5 GLY 17 H -0.06 0.50 -0.12 -0.55 8.43 8.20 2ko1A5 GLY 17 HA2 -0.05 0.08 0.38 -0.51 4.01 3.91 2ko1A5 GLY 17 HA3 -0.03 0.20 0.41 -0.51 4.01 4.08 2ko1A5 MET 18 H -0.05 0.12 -0.06 -0.55 8.47 7.94 2ko1A5 MET 18 HA -0.03 0.11 0.37 -0.75 4.52 4.21 2ko1A5 MET 18 HB2 -0.02 -0.14 0.22 -0.04 2.15 2.18 2ko1A5 MET 18 HB3 0.13 0.08 -0.05 -0.04 2.03 2.16 2ko1A5 MET 18 HG2 0.04 -0.08 0.03 -0.04 2.63 2.58 2ko1A5 MET 18 HG3 0.13 0.24 0.07 -0.04 2.56 2.96 2ko1A5 MET 18 HE3 0.19 0.02 -0.14 -0.04 2.10 2.14 2ko1A5 THR 19 H -0.36 0.16 -0.05 -0.55 8.28 7.48 2ko1A5 THR 19 HA -0.89 0.08 0.34 -0.75 4.39 3.17 2ko1A5 THR 19 HB -0.32 0.05 -0.03 -0.04 4.32 3.98 2ko1A5 THR 19 HG23 -0.66 -0.00 -0.02 -0.04 1.22 0.49 2ko1A5 ASN 20 H -0.17 0.05 -0.57 -0.55 8.53 7.30 2ko1A5 ASN 20 HA -0.10 0.10 0.48 -0.75 4.76 4.49 2ko1A5 ASN 20 HB2 -0.07 0.15 0.16 -0.04 2.88 3.08 2ko1A5 ASN 20 HB3 -0.06 0.04 0.01 -0.04 2.79 2.73 2ko1A5 ASN 20 HD21 -0.05 0.04 -0.01 -0.04 7.03 6.96 2ko1A5 ASN 20 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.61 2ko1A5 GLN 21 H -0.09 0.64 0.08 -0.55 8.47 8.56 2ko1A5 GLN 21 HA -0.05 0.07 0.33 -0.75 4.36 3.96 2ko1A5 GLN 21 HB2 -0.02 0.02 0.03 -0.04 2.15 2.14 2ko1A5 GLN 21 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 2ko1A5 GLN 21 HG2 -0.04 0.00 0.20 -0.04 2.40 2.52 2ko1A5 GLN 21 HG3 -0.01 0.06 -0.14 -0.04 2.39 2.26 2ko1A5 GLN 21 HE21 -0.01 -0.06 -0.23 -0.04 6.97 6.63 2ko1A5 GLN 21 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2ko1A5 ILE 22 H -0.08 0.51 -0.20 -0.55 8.25 7.92 2ko1A5 ILE 22 HA 0.00 0.09 0.32 -0.75 4.18 3.84 2ko1A5 ILE 22 HB -0.07 0.04 0.09 -0.04 1.89 1.90 2ko1A5 ILE 22 HG12 0.09 0.08 0.03 -0.04 1.49 1.65 2ko1A5 ILE 22 HG13 0.46 -0.06 -0.10 -0.04 1.21 1.47 2ko1A5 ILE 22 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.85 2ko1A5 ILE 22 HD13 0.08 0.00 -0.02 -0.04 0.88 0.90 2ko1A5 THR 23 H -0.08 0.33 -0.14 -0.55 8.28 7.83 2ko1A5 THR 23 HA -0.09 0.05 0.50 -0.75 4.39 4.10 2ko1A5 THR 23 HB -0.07 0.10 0.03 -0.04 4.32 4.33 2ko1A5 THR 23 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 2ko1A5 GLY 24 H -0.08 0.36 -0.35 -0.55 8.43 7.82 2ko1A5 GLY 24 HA2 -0.08 0.01 0.47 -0.51 4.01 3.90 2ko1A5 GLY 24 HA3 -0.07 0.08 0.28 -0.51 4.01 3.79 2ko1A5 VAL 25 H -0.10 0.54 -0.22 -0.55 8.24 7.91 2ko1A5 VAL 25 HA -0.11 0.05 0.48 -0.75 4.13 3.80 2ko1A5 VAL 25 HB -0.08 0.14 0.12 -0.04 2.12 2.26 2ko1A5 VAL 25 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 2ko1A5 VAL 25 HG23 -0.02 0.07 0.01 -0.04 0.95 0.97 2ko1A5 ILE 26 H -0.27 0.33 -0.21 -0.55 8.25 7.55 2ko1A5 ILE 26 HA -1.67 -0.00 0.33 -0.75 4.18 2.09 2ko1A5 ILE 26 HB -0.20 0.15 0.17 -0.04 1.89 1.97 2ko1A5 ILE 26 HG12 -0.12 -0.04 -0.02 -0.04 1.49 1.26 2ko1A5 ILE 26 HG13 -0.15 0.29 0.08 -0.04 1.21 1.39 2ko1A5 ILE 26 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 2ko1A5 ILE 26 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.68 2ko1A5 SER 27 H -0.23 0.51 -0.26 -0.55 8.46 7.94 2ko1A5 SER 27 HA -0.10 0.00 0.39 -0.75 4.49 4.03 2ko1A5 SER 27 HB2 -0.06 -0.05 0.09 -0.04 3.95 3.89 2ko1A5 SER 27 HB3 -0.09 -0.02 0.10 -0.04 3.93 3.89 2ko1A5 LYS 28 H -0.24 0.30 -0.68 -0.55 8.42 7.24 2ko1A5 LYS 28 HA -0.01 0.04 0.45 -0.75 4.32 4.05 2ko1A5 LYS 28 HB2 -0.02 0.14 0.08 -0.04 1.87 2.03 2ko1A5 LYS 28 HB3 0.02 -0.10 0.13 -0.04 1.79 1.80 2ko1A5 LYS 28 HG2 -0.03 -0.07 -0.00 -0.04 1.46 1.31 2ko1A5 LYS 28 HG3 -0.10 0.29 0.18 -0.04 1.46 1.80 2ko1A5 LYS 28 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 2ko1A5 LYS 28 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 2ko1A5 LYS 28 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 2ko1A5 LYS 28 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2ko1A5 PHE 29 H -0.08 0.34 -0.58 -0.55 8.34 7.47 2ko1A5 PHE 29 HA -0.00 0.01 0.44 -0.75 4.62 4.31 2ko1A5 PHE 29 HB2 -0.00 0.21 0.06 -0.04 3.15 3.38 2ko1A5 PHE 29 HB3 -0.00 -0.29 0.10 -0.04 3.06 2.82 2ko1A5 PHE 29 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.10 2ko1A5 PHE 29 HE2 -0.00 -0.04 -0.10 -0.04 7.38 7.20 2ko1A5 PHE 29 HZ -0.00 -0.00 -0.10 -0.04 7.32 7.17 2ko1A5 ASP 30 H 0.10 0.03 0.17 -0.55 8.40 8.15 2ko1A5 ASP 30 HA 0.06 0.17 0.48 -0.75 4.63 4.58 2ko1A5 ASP 30 HB2 0.00 -0.05 0.02 -0.04 2.71 2.64 2ko1A5 ASP 30 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 2ko1A5 THR 31 H 0.09 -0.06 -0.08 -0.55 8.28 7.68 2ko1A5 THR 31 HA 0.05 0.10 0.49 -0.75 4.39 4.27 2ko1A5 THR 31 HB 0.02 0.02 0.12 -0.04 4.32 4.44 2ko1A5 THR 31 HG23 0.09 -0.03 -0.14 -0.04 1.22 1.11 2ko1A5 ASN 32 H 0.09 0.07 0.18 -0.55 8.53 8.32 2ko1A5 ASN 32 HA 0.06 0.23 0.77 -0.75 4.76 5.07 2ko1A5 ASN 32 HB2 0.04 0.06 0.03 -0.04 2.88 2.97 2ko1A5 ASN 32 HB3 0.08 -0.06 0.10 -0.04 2.79 2.87 2ko1A5 ASN 32 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 2ko1A5 ASN 32 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 2ko1A5 ILE 33 H 0.05 0.20 0.10 -0.55 8.25 8.05 2ko1A5 ILE 33 HA 0.06 0.08 0.49 -0.75 4.18 4.05 2ko1A5 ILE 33 HB 0.03 0.01 0.14 -0.04 1.89 2.02 2ko1A5 ILE 33 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.34 2ko1A5 ILE 33 HG13 0.03 0.07 -0.02 -0.04 1.21 1.25 2ko1A5 ILE 33 HG23 0.02 0.00 -0.28 -0.04 0.93 0.64 2ko1A5 ILE 33 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 2ko1A5 ARG 34 H 0.06 0.39 0.43 -0.55 8.46 8.79 2ko1A5 ARG 34 HA 0.08 0.08 0.65 -0.75 4.34 4.39 2ko1A5 ARG 34 HB2 0.02 0.11 0.11 -0.04 1.90 2.09 2ko1A5 ARG 34 HB3 0.10 -0.04 0.03 -0.04 1.80 1.85 2ko1A5 ARG 34 HG2 0.21 0.02 -0.01 -0.04 1.67 1.86 2ko1A5 ARG 34 HG3 0.19 -0.04 0.00 -0.04 1.67 1.78 2ko1A5 ARG 34 HD2 0.37 -0.02 -0.00 -0.04 3.22 3.53 2ko1A5 ARG 34 HD3 0.23 -0.01 0.00 -0.04 3.22 3.40 2ko1A5 THR 35 H 0.05 0.41 0.16 -0.55 8.28 8.35 2ko1A5 THR 35 HA 0.04 0.11 0.52 -0.75 4.39 4.31 2ko1A5 THR 35 HB 0.12 -0.06 0.01 -0.04 4.32 4.35 2ko1A5 THR 35 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2ko1A5 ILE 36 H 0.02 0.25 0.11 -0.55 8.25 8.08 2ko1A5 ILE 36 HA 0.03 0.37 0.87 -0.75 4.18 4.70 2ko1A5 ILE 36 HB 0.01 0.01 -0.05 -0.04 1.89 1.82 2ko1A5 ILE 36 HG12 -0.01 0.00 -0.07 -0.04 1.49 1.37 2ko1A5 ILE 36 HG13 0.01 -0.06 -0.25 -0.04 1.21 0.86 2ko1A5 ILE 36 HG23 0.00 0.00 0.03 -0.04 0.93 0.92 2ko1A5 ILE 36 HD13 0.02 0.06 -0.22 -0.04 0.88 0.69 2ko1A5 VAL 37 H 0.03 0.63 0.21 -0.55 8.24 8.56 2ko1A5 VAL 37 HA 0.01 0.17 0.90 -0.75 4.13 4.46 2ko1A5 VAL 37 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 2ko1A5 VAL 37 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2ko1A5 VAL 37 HG23 0.02 0.00 -0.20 -0.04 0.95 0.73 2ko1A5 LEU 38 H 0.01 0.23 0.10 -0.55 8.37 8.17 2ko1A5 LEU 38 HA 0.07 0.38 1.15 -0.75 4.35 5.19 2ko1A5 LEU 38 HB2 0.03 -0.04 0.01 -0.04 1.64 1.59 2ko1A5 LEU 38 HB3 -0.01 0.02 0.12 -0.04 1.64 1.73 2ko1A5 LEU 38 HG 0.19 0.01 -0.27 -0.04 1.64 1.53 2ko1A5 LEU 38 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.71 2ko1A5 LEU 38 HD23 -0.05 -0.01 -0.37 -0.04 0.89 0.41 2ko1A5 ASN 39 H 0.08 0.58 0.25 -0.55 8.53 8.89 2ko1A5 ASN 39 HA 0.04 0.15 0.87 -0.75 4.76 5.06 2ko1A5 ASN 39 HB2 0.03 0.03 0.01 -0.04 2.88 2.91 2ko1A5 ASN 39 HB3 0.03 0.04 -0.11 -0.04 2.79 2.71 2ko1A5 ASN 39 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 2ko1A5 ASN 39 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 2ko1A5 ALA 40 H 0.05 0.20 0.11 -0.55 8.40 8.22 2ko1A5 ALA 40 HA 0.15 0.24 1.17 -0.75 4.34 5.15 2ko1A5 ALA 40 HB3 0.08 -0.02 0.02 -0.04 1.41 1.45 2ko1A5 LYS 41 H 0.08 0.74 0.41 -0.55 8.42 9.09 2ko1A5 LYS 41 HA 0.04 0.12 0.86 -0.75 4.32 4.58 2ko1A5 LYS 41 HB2 0.03 -0.00 0.07 -0.04 1.87 1.92 2ko1A5 LYS 41 HB3 0.03 0.03 -0.23 -0.04 1.79 1.58 2ko1A5 LYS 41 HG2 0.03 0.00 -0.17 -0.04 1.46 1.29 2ko1A5 LYS 41 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 2ko1A5 LYS 41 HD2 0.05 0.01 -0.15 -0.04 1.69 1.55 2ko1A5 LYS 41 HD3 0.05 0.07 0.15 -0.04 1.68 1.90 2ko1A5 LYS 41 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2ko1A5 LYS 41 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2ko1A5 ASP 42 H 0.03 0.20 0.16 -0.55 8.40 8.25 2ko1A5 ASP 42 HA 0.02 0.06 0.35 -0.75 4.63 4.31 2ko1A5 ASP 42 HB2 0.02 -0.03 -0.14 -0.04 2.71 2.52 2ko1A5 ASP 42 HB3 0.03 0.17 0.06 -0.04 2.70 2.93 2ko1A5 GLY 43 H 0.05 0.01 -0.65 -0.55 8.43 7.29 2ko1A5 GLY 43 HA2 0.06 0.00 0.28 -0.51 4.01 3.84 2ko1A5 GLY 43 HA3 0.05 0.22 0.84 -0.51 4.01 4.60 2ko1A5 ILE 44 H 0.07 0.47 -0.06 -0.55 8.25 8.18 2ko1A5 ILE 44 HA 0.13 0.01 1.01 -0.75 4.18 4.57 2ko1A5 ILE 44 HB 0.05 0.02 -0.02 -0.04 1.89 1.91 2ko1A5 ILE 44 HG12 0.13 0.04 -0.26 -0.04 1.49 1.36 2ko1A5 ILE 44 HG13 0.07 0.01 -0.26 -0.04 1.21 0.99 2ko1A5 ILE 44 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.93 2ko1A5 ILE 44 HD13 0.10 0.00 -0.07 -0.04 0.88 0.87 2ko1A5 PHE 45 H -0.19 0.65 0.35 -0.55 8.34 8.60 2ko1A5 PHE 45 HA 0.00 0.27 1.15 -0.75 4.62 5.29 2ko1A5 PHE 45 HB2 -0.01 -0.01 -0.19 -0.04 3.15 2.89 2ko1A5 PHE 45 HB3 -0.01 -0.07 -0.15 -0.04 3.06 2.79 2ko1A5 PHE 45 HD2 -0.03 -0.01 -0.41 -0.04 7.28 6.79 2ko1A5 PHE 45 HE2 -0.05 0.08 -0.25 -0.04 7.38 7.12 2ko1A5 PHE 45 HZ -0.07 0.05 -0.22 -0.04 7.32 7.03 2ko1A5 THR 46 H 0.11 0.62 0.29 -0.55 8.28 8.75 2ko1A5 THR 46 HA -0.11 0.51 1.09 -0.75 4.39 5.12 2ko1A5 THR 46 HB -0.04 0.00 -0.02 -0.04 4.32 4.22 2ko1A5 THR 46 HG23 0.03 0.00 0.14 -0.04 1.22 1.35 2ko1A5 CYS 47 H 0.07 0.72 0.30 -0.55 8.50 9.05 2ko1A5 CYS 47 HA 0.09 0.11 0.91 -0.75 4.58 4.93 2ko1A5 CYS 47 HB2 0.20 -0.03 0.03 -0.04 2.97 3.13 2ko1A5 CYS 47 HB3 0.12 -0.00 0.16 -0.04 2.97 3.21 2ko1A5 ASN 48 H 0.04 0.66 0.14 -0.55 8.53 8.83 2ko1A5 ASN 48 HA 0.03 0.29 0.99 -0.75 4.76 5.32 2ko1A5 ASN 48 HB2 0.03 -0.01 0.28 -0.04 2.88 3.14 2ko1A5 ASN 48 HB3 0.04 0.00 0.01 -0.04 2.79 2.79 2ko1A5 ASN 48 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 2ko1A5 ASN 48 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 2ko1A5 LEU 49 H 0.04 0.77 0.37 -0.55 8.37 9.00 2ko1A5 LEU 49 HA 0.03 0.14 0.90 -0.75 4.35 4.68 2ko1A5 LEU 49 HB2 0.06 -0.01 -0.03 -0.04 1.64 1.61 2ko1A5 LEU 49 HB3 0.06 -0.04 0.15 -0.04 1.64 1.77 2ko1A5 LEU 49 HG 0.06 -0.03 -0.33 -0.04 1.64 1.30 2ko1A5 LEU 49 HD13 0.05 0.01 -0.06 -0.04 0.93 0.90 2ko1A5 LEU 49 HD23 0.25 -0.00 -0.10 -0.04 0.89 0.99 2ko1A5 MET 50 H 0.03 0.70 0.38 -0.55 8.47 9.04 2ko1A5 MET 50 HA -0.06 0.30 1.12 -0.75 4.52 5.13 2ko1A5 MET 50 HB2 0.06 -0.06 0.27 -0.04 2.15 2.38 2ko1A5 MET 50 HB3 -0.07 0.01 0.03 -0.04 2.03 1.95 2ko1A5 MET 50 HG2 0.08 0.01 -0.32 -0.04 2.63 2.35 2ko1A5 MET 50 HG3 0.27 -0.05 -0.10 -0.04 2.56 2.64 2ko1A5 MET 50 HE3 -0.32 0.02 -0.19 -0.04 2.10 1.57 2ko1A5 ILE 51 H -0.12 0.63 0.27 -0.55 8.25 8.48 2ko1A5 ILE 51 HA -0.04 0.15 0.95 -0.75 4.18 4.48 2ko1A5 ILE 51 HB 0.03 0.01 -0.01 -0.04 1.89 1.87 2ko1A5 ILE 51 HG12 0.09 0.02 -0.19 -0.04 1.49 1.37 2ko1A5 ILE 51 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.96 2ko1A5 ILE 51 HG23 0.08 0.07 -0.34 -0.04 0.93 0.69 2ko1A5 ILE 51 HD13 -0.08 -0.01 -0.30 -0.04 0.88 0.45 2ko1A5 PHE 52 H 0.14 0.20 0.20 -0.55 8.34 8.33 2ko1A5 PHE 52 HA -0.16 0.28 0.82 -0.75 4.62 4.80 2ko1A5 PHE 52 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.16 2ko1A5 PHE 52 HB3 -0.06 -0.00 -0.16 -0.04 3.06 2.79 2ko1A5 PHE 52 HD2 -0.02 -0.00 -0.30 -0.04 7.28 6.91 2ko1A5 PHE 52 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.27 2ko1A5 PHE 52 HZ -0.63 0.28 0.09 -0.04 7.32 7.02 2ko1A5 VAL 53 H -0.36 0.70 0.34 -0.55 8.24 8.37 2ko1A5 VAL 53 HA -0.14 0.16 0.93 -0.75 4.13 4.32 2ko1A5 VAL 53 HB -0.23 -0.11 0.06 -0.04 2.12 1.79 2ko1A5 VAL 53 HG13 -0.21 0.03 -0.23 -0.04 0.97 0.52 2ko1A5 VAL 53 HG23 -1.02 0.03 -0.02 -0.04 0.95 -0.11 2ko1A5 LYS 54 H -0.08 0.18 0.16 -0.55 8.42 8.12 2ko1A5 LYS 54 HA -0.00 0.09 0.41 -0.75 4.32 4.06 2ko1A5 LYS 54 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 2ko1A5 LYS 54 HB3 -0.01 0.05 0.11 -0.04 1.79 1.89 2ko1A5 LYS 54 HG2 -0.04 -0.09 0.15 -0.04 1.46 1.43 2ko1A5 LYS 54 HG3 -0.01 -0.04 -0.09 -0.04 1.46 1.28 2ko1A5 LYS 54 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 2ko1A5 LYS 54 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2ko1A5 LYS 54 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2ko1A5 LYS 54 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2ko1A5 ASN 55 H -0.05 0.07 -0.13 -0.55 8.53 7.88 2ko1A5 ASN 55 HA 0.29 0.26 0.45 -0.75 4.76 5.01 2ko1A5 ASN 55 HB2 0.08 -0.11 0.18 -0.04 2.88 2.99 2ko1A5 ASN 55 HB3 0.07 0.31 -0.02 -0.04 2.79 3.12 2ko1A5 ASN 55 HD21 0.03 0.14 -0.08 -0.04 7.03 7.08 2ko1A5 ASN 55 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 2ko1A5 THR 56 H 0.17 0.27 0.16 -0.55 8.28 8.34 2ko1A5 THR 56 HA 0.24 0.13 0.47 -0.75 4.39 4.47 2ko1A5 THR 56 HB 0.06 0.05 0.06 -0.04 4.32 4.45 2ko1A5 THR 56 HG23 0.03 0.04 0.07 -0.04 1.22 1.31 2ko1A5 ASP 57 H 0.05 0.11 -0.13 -0.55 8.40 7.88 2ko1A5 ASP 57 HA 0.01 0.13 0.37 -0.75 4.63 4.38 2ko1A5 ASP 57 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2ko1A5 ASP 57 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 2ko1A5 LYS 58 H 0.00 0.04 -0.33 -0.55 8.42 7.58 2ko1A5 LYS 58 HA -0.06 0.12 0.44 -0.75 4.32 4.07 2ko1A5 LYS 58 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 2ko1A5 LYS 58 HB3 -0.06 0.09 0.15 -0.04 1.79 1.93 2ko1A5 LYS 58 HG2 -0.09 -0.17 0.10 -0.04 1.46 1.26 2ko1A5 LYS 58 HG3 -0.13 0.08 -0.23 -0.04 1.46 1.14 2ko1A5 LYS 58 HD2 -0.12 -0.01 0.11 -0.04 1.69 1.62 2ko1A5 LYS 58 HD3 -0.08 0.03 0.05 -0.04 1.68 1.65 2ko1A5 LYS 58 HE2 -0.09 0.01 0.04 -0.04 2.99 2.91 2ko1A5 LYS 58 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.77 2ko1A5 LEU 59 H -0.02 0.29 -0.24 -0.55 8.37 7.86 2ko1A5 LEU 59 HA -0.09 0.05 0.39 -0.75 4.35 3.95 2ko1A5 LEU 59 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 2ko1A5 LEU 59 HB3 0.06 0.13 0.20 -0.04 1.64 1.99 2ko1A5 LEU 59 HG 0.02 0.01 -0.21 -0.04 1.64 1.41 2ko1A5 LEU 59 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 2ko1A5 LEU 59 HD23 0.13 0.01 0.00 -0.04 0.89 0.99 2ko1A5 THR 60 H -0.00 0.58 -0.05 -0.55 8.28 8.26 2ko1A5 THR 60 HA -0.01 0.04 0.40 -0.75 4.39 4.06 2ko1A5 THR 60 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 2ko1A5 THR 60 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 2ko1A5 THR 61 H -0.04 0.32 -0.47 -0.55 8.28 7.54 2ko1A5 THR 61 HA -0.04 0.05 0.47 -0.75 4.39 4.12 2ko1A5 THR 61 HB -0.09 0.14 0.16 -0.04 4.32 4.49 2ko1A5 THR 61 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 2ko1A5 LEU 62 H -0.13 0.44 -0.13 -0.55 8.37 8.01 2ko1A5 LEU 62 HA -0.29 0.04 0.43 -0.75 4.35 3.77 2ko1A5 LEU 62 HB2 -0.15 0.14 0.10 -0.04 1.64 1.69 2ko1A5 LEU 62 HB3 -0.29 -0.03 -0.01 -0.04 1.64 1.27 2ko1A5 LEU 62 HG -0.27 0.24 0.09 -0.04 1.64 1.66 2ko1A5 LEU 62 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.55 2ko1A5 LEU 62 HD23 -1.07 -0.02 -0.01 -0.04 0.89 -0.25 2ko1A5 MET 63 H -0.04 0.38 -0.31 -0.55 8.47 7.95 2ko1A5 MET 63 HA 0.02 0.00 0.34 -0.75 4.52 4.13 2ko1A5 MET 63 HB2 -0.01 0.20 0.09 -0.04 2.15 2.40 2ko1A5 MET 63 HB3 0.00 0.04 -0.04 -0.04 2.03 1.99 2ko1A5 MET 63 HG2 0.00 -0.06 -0.14 -0.04 2.63 2.39 2ko1A5 MET 63 HG3 -0.01 0.26 0.03 -0.04 2.56 2.79 2ko1A5 MET 63 HE3 0.01 -0.02 -0.16 -0.04 2.10 1.88 2ko1A5 ASP 64 H -0.01 0.37 -0.27 -0.55 8.40 7.94 2ko1A5 ASP 64 HA 0.01 0.04 0.38 -0.75 4.63 4.31 2ko1A5 ASP 64 HB2 -0.01 0.03 0.13 -0.04 2.71 2.81 2ko1A5 ASP 64 HB3 -0.01 0.13 0.15 -0.04 2.70 2.93 2ko1A5 LYS 65 H -0.00 0.49 -0.15 -0.55 8.42 8.21 2ko1A5 LYS 65 HA 0.05 0.02 0.41 -0.75 4.32 4.05 2ko1A5 LYS 65 HB2 0.05 0.12 0.17 -0.04 1.87 2.17 2ko1A5 LYS 65 HB3 0.21 -0.01 -0.05 -0.04 1.79 1.90 2ko1A5 LYS 65 HG2 0.05 -0.02 0.02 -0.04 1.46 1.46 2ko1A5 LYS 65 HG3 -0.02 0.09 0.02 -0.04 1.46 1.51 2ko1A5 LYS 65 HD2 -0.23 -0.06 -0.05 -0.04 1.69 1.30 2ko1A5 LYS 65 HD3 0.24 0.04 -0.05 -0.04 1.68 1.87 2ko1A5 LYS 65 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.93 2ko1A5 LYS 65 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2ko1A5 LEU 66 H 0.09 0.56 -0.20 -0.55 8.37 8.27 2ko1A5 LEU 66 HA 0.09 0.02 0.40 -0.75 4.35 4.11 2ko1A5 LEU 66 HB2 0.06 0.10 0.07 -0.04 1.64 1.83 2ko1A5 LEU 66 HB3 0.06 -0.09 0.03 -0.04 1.64 1.60 2ko1A5 LEU 66 HG 0.26 0.23 0.03 -0.04 1.64 2.12 2ko1A5 LEU 66 HD13 0.15 -0.04 -0.15 -0.04 0.93 0.85 2ko1A5 LEU 66 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 2ko1A5 ARG 67 H 0.03 0.40 -0.39 -0.55 8.46 7.95 2ko1A5 ARG 67 HA 0.01 0.06 0.46 -0.75 4.34 4.12 2ko1A5 ARG 67 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2ko1A5 ARG 67 HB3 0.02 0.05 0.07 -0.04 1.80 1.89 2ko1A5 ARG 67 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 2ko1A5 ARG 67 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 2ko1A5 ARG 67 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 2ko1A5 ARG 67 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 2ko1A5 LYS 68 H 0.03 0.32 -0.59 -0.55 8.42 7.63 2ko1A5 LYS 68 HA 0.02 0.04 0.42 -0.75 4.32 4.05 2ko1A5 LYS 68 HB2 0.04 0.15 0.06 -0.04 1.87 2.08 2ko1A5 LYS 68 HB3 0.03 -0.11 0.11 -0.04 1.79 1.77 2ko1A5 LYS 68 HG2 0.03 0.35 0.16 -0.04 1.46 1.96 2ko1A5 LYS 68 HG3 0.03 -0.09 0.06 -0.04 1.46 1.41 2ko1A5 LYS 68 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2ko1A5 LYS 68 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2ko1A5 LYS 68 HE2 0.02 0.03 -0.14 -0.04 2.99 2.86 2ko1A5 LYS 68 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.87 2ko1A5 VAL 69 H 0.03 0.26 -0.67 -0.55 8.24 7.30 2ko1A5 VAL 69 HA 0.03 0.06 0.73 -0.75 4.13 4.19 2ko1A5 VAL 69 HB 0.03 0.12 0.12 -0.04 2.12 2.35 2ko1A5 VAL 69 HG13 0.05 -0.09 -0.09 -0.04 0.97 0.80 2ko1A5 VAL 69 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 2ko1A5 GLN 70 H 0.03 0.18 0.16 -0.55 8.47 8.30 2ko1A5 GLN 70 HA 0.04 0.18 0.27 -0.75 4.36 4.09 2ko1A5 GLN 70 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 2ko1A5 GLN 70 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2ko1A5 GLN 70 HG2 0.03 -0.06 0.11 -0.04 2.40 2.45 2ko1A5 GLN 70 HG3 0.05 -0.00 -0.12 -0.04 2.39 2.27 2ko1A5 GLN 70 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.89 2ko1A5 GLN 70 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 2ko1A5 GLY 71 H 0.05 0.00 -0.34 -0.55 8.43 7.60 2ko1A5 GLY 71 HA2 0.11 0.11 0.45 -0.51 4.01 4.16 2ko1A5 GLY 71 HA3 0.08 -0.06 0.28 -0.51 4.01 3.80 2ko1A5 VAL 72 H -0.00 0.51 -0.40 -0.55 8.24 7.80 2ko1A5 VAL 72 HA -0.49 -0.02 0.96 -0.75 4.13 3.82 2ko1A5 VAL 72 HB -0.06 0.22 0.09 -0.04 2.12 2.32 2ko1A5 VAL 72 HG13 -0.22 -0.03 -0.29 -0.04 0.97 0.40 2ko1A5 VAL 72 HG23 -0.04 -0.05 -0.14 -0.04 0.95 0.67 2ko1A5 PHE 73 H -1.13 0.33 0.39 -0.55 8.34 7.39 2ko1A5 PHE 73 HA -0.02 0.24 0.87 -0.75 4.62 4.96 2ko1A5 PHE 73 HB2 -0.03 -0.03 0.04 -0.04 3.15 3.09 2ko1A5 PHE 73 HB3 -0.02 0.03 0.05 -0.04 3.06 3.07 2ko1A5 PHE 73 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.15 2ko1A5 PHE 73 HE2 -0.05 -0.05 -0.01 -0.04 7.38 7.23 2ko1A5 PHE 73 HZ -0.07 -0.03 -0.22 -0.04 7.32 6.96 2ko1A5 THR 74 H -0.32 0.34 0.25 -0.55 8.28 8.01 2ko1A5 THR 74 HA 0.01 0.19 0.95 -0.75 4.39 4.79 2ko1A5 THR 74 HB 0.01 0.02 0.05 -0.04 4.32 4.35 2ko1A5 THR 74 HG23 0.14 0.03 -0.09 -0.04 1.22 1.26 2ko1A5 VAL 75 H -0.01 0.24 0.05 -0.55 8.24 7.97 2ko1A5 VAL 75 HA -0.03 0.25 0.82 -0.75 4.13 4.42 2ko1A5 VAL 75 HB -0.00 -0.00 0.12 -0.04 2.12 2.19 2ko1A5 VAL 75 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 2ko1A5 VAL 75 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.55 2ko1A5 GLU 76 H -0.01 0.57 0.25 -0.55 8.60 8.86 2ko1A5 GLU 76 HA 0.00 0.18 0.92 -0.75 4.29 4.64 2ko1A5 GLU 76 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 2ko1A5 GLU 76 HB3 0.00 0.03 -0.14 -0.04 1.99 1.84 2ko1A5 GLU 76 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.34 2ko1A5 GLU 76 HG3 -0.00 -0.05 -0.15 -0.04 2.34 2.10 2ko1A5 ARG 77 H 0.01 0.14 0.18 -0.55 8.46 8.23 2ko1A5 ARG 77 HA 0.01 0.26 0.95 -0.75 4.34 4.81 2ko1A5 ARG 77 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 2ko1A5 ARG 77 HB3 0.01 -0.06 0.12 -0.04 1.80 1.84 2ko1A5 ARG 77 HG2 0.01 -0.05 -0.68 -0.04 1.67 0.91 2ko1A5 ARG 77 HG3 0.03 0.13 0.08 -0.04 1.67 1.87 2ko1A5 ARG 77 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.17 2ko1A5 ARG 77 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 2ko1A5 LEU 78 H 0.01 0.51 -0.20 -0.55 8.37 8.14 2ko1A5 LEU 78 HA 0.01 0.07 0.66 -0.75 4.35 4.33 2ko1A5 LEU 78 HB2 0.01 -0.08 -0.03 -0.04 1.64 1.50 2ko1A5 LEU 78 HB3 0.02 0.09 -0.14 -0.04 1.64 1.57 2ko1A5 LEU 78 HG 0.01 -0.08 -0.43 -0.04 1.64 1.10 2ko1A5 LEU 78 HD13 0.03 0.01 -0.15 -0.04 0.93 0.77 2ko1A5 LEU 78 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 2ko1A5 SER 79 H 0.00 0.23 0.04 -0.55 8.46 8.18 2ko1A5 SER 79 HA -0.01 0.11 0.56 -0.75 4.49 4.40 2ko1A5 SER 79 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2ko1A5 SER 79 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 2ko1A5 ASN 80 H 0.00 0.05 0.02 -0.55 8.53 8.05 2ko1A5 ASN 80 HA -0.00 0.08 0.48 -0.75 4.76 4.57 2ko1A5 ASN 80 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.92 2ko1A5 ASN 80 HB3 0.00 -0.03 0.13 -0.04 2.79 2.85 2ko1A5 ASN 80 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2ko1A5 ASN 80 HD22 -0.00 0.02 -0.09 -0.04 7.74 7.62 2ko1A5 LEU 81 H 0.02 0.23 0.24 -0.55 8.37 8.30 2ko1A5 LEU 81 HA 0.08 0.14 0.77 -0.75 4.35 4.58 2ko1A5 LEU 81 HB2 0.07 0.06 0.06 -0.04 1.64 1.78 2ko1A5 LEU 81 HB3 0.27 -0.16 0.02 -0.04 1.64 1.73 2ko1A5 LEU 81 HG 0.00 0.29 -0.21 -0.04 1.64 1.69 2ko1A5 LEU 81 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 2ko1A5 LEU 81 HD23 0.04 0.02 -0.24 -0.04 0.89 0.68 2ko1A5 GLU 82 H 0.09 0.17 0.07 -0.55 8.60 8.38 2ko1A5 GLU 82 HA -0.12 0.22 0.67 -0.75 4.29 4.30 2ko1A5 GLU 82 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.11 2ko1A5 GLU 82 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 2ko1A5 GLU 82 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 2ko1A5 GLU 82 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2ko1A5 HIS 83 H 0.19 0.04 -0.37 -0.55 8.41 7.73 2ko1A5 HIS 83 HA -0.05 0.03 0.32 -0.75 4.63 4.18 2ko1A5 HIS 83 HB2 0.00 0.03 0.02 -0.04 3.26 3.27 2ko1A5 HIS 83 HB3 -0.10 0.08 -0.16 -0.04 3.20 2.98 2ko1A5 HIS 83 HD2 -0.02 -0.19 0.00 -0.04 6.97 6.72 2ko1A5 HIS 83 HE1 -0.02 0.02 -0.10 -0.04 7.75 7.61 2ko1A5 HIS 84 H 0.01 0.20 0.25 -0.55 8.41 8.33 2ko1A5 HIS 84 HA -0.22 0.11 0.46 -0.75 4.63 4.23 2ko1A5 HIS 84 HB2 -0.29 -0.06 0.13 -0.04 3.26 3.00 2ko1A5 HIS 84 HB3 -0.44 -0.00 0.03 -0.04 3.20 2.74 2ko1A5 HIS 84 HD2 -0.08 0.02 0.16 -0.04 6.97 7.03 2ko1A5 HIS 84 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.64 2ko1A5 HIS 85 H -0.04 0.08 -0.04 -0.55 8.41 7.86 2ko1A5 HIS 85 HA -0.08 0.19 0.89 -0.75 4.63 4.88 2ko1A5 HIS 85 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 2ko1A5 HIS 85 HB3 0.01 0.05 -0.02 -0.04 3.20 3.20 2ko1A5 HIS 85 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2ko1A5 HIS 85 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 2ko1A5 HIS 86 H 0.13 0.20 0.06 -0.55 8.41 8.25 2ko1A5 HIS 86 HA 0.08 0.11 0.25 -0.75 4.63 4.32 2ko1A5 HIS 86 HB2 0.19 0.01 0.03 -0.04 3.26 3.46 2ko1A5 HIS 86 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 2ko1A5 HIS 86 HD2 -0.03 -0.05 -0.07 -0.04 6.97 6.77 2ko1A5 HIS 86 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 2ko1A5 HIS 87 H 0.29 0.07 -0.22 -0.55 8.41 8.01 2ko1A5 HIS 87 HA 0.24 0.12 0.66 -0.75 4.63 4.90 2ko1A5 HIS 87 HB2 0.15 -0.04 0.05 -0.04 3.26 3.38 2ko1A5 HIS 87 HB3 0.11 0.04 -0.03 -0.04 3.20 3.27 2ko1A5 HIS 87 HD2 0.22 -0.09 -0.21 -0.04 6.97 6.85 2ko1A5 HIS 87 HE1 -0.43 -0.01 -0.01 -0.04 7.75 7.26 2ko1A5 HIS 88 H 0.21 0.17 -0.05 -0.55 8.41 8.20 2ko1A5 HIS 88 HA 0.08 0.10 0.16 -0.75 4.63 4.22 2ko1A5 HIS 88 HB2 0.07 0.20 -0.15 -0.04 3.26 3.34 2ko1A5 HIS 88 HB3 0.06 0.01 -0.12 -0.04 3.20 3.11 2ko1A5 HIS 88 HD2 -0.01 -0.00 -0.00 -0.04 6.97 6.90 2ko1A5 HIS 88 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70