============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 21.689 13.246 49.437 -99.200 -91.000 TYR 13 0.840 12.032 10.179 46.260 -99.200 -91.000 PHE 27 1.000 26.768 36.208 27.133 -99.200 -91.000 HIS 28 0.900 20.293 41.588 25.179 -99.200 -91.000 PHE 50 1.000 23.814 15.699 34.164 -99.200 -91.000 TYR 55 0.840 19.430 13.644 36.832 -99.200 -91.000 HIS 80 0.900 11.381 20.145 41.602 -99.200 -91.000 PHE 86 1.000 16.920 21.968 39.985 -99.200 -91.000 HIS 93 0.900 31.360 35.893 28.691 -99.200 -91.000 PHE 100 1.000 28.318 39.181 33.588 -99.200 -91.000 PHE 114 1.000 14.092 32.182 42.771 -99.200 -91.000 PHE 115 1.000 15.903 25.528 42.424 -99.200 -91.000 PHE 130 1.000 21.723 24.978 42.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkoA1 SER 29 HA -0.00 -0.09 0.17 -0.75 4.49 3.81 2dkoA1 SER 29 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 2dkoA1 SER 29 HB3 -0.00 0.11 -0.06 -0.04 3.93 3.93 2dkoA1 GLY 30 H -0.00 0.03 0.06 -0.55 8.43 7.97 2dkoA1 GLY 30 HA2 -0.00 0.09 0.52 -0.51 4.01 4.11 2dkoA1 GLY 30 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 2dkoA1 ILE 31 H -0.00 0.05 0.14 -0.55 8.25 7.89 2dkoA1 ILE 31 HA -0.00 0.05 0.45 -0.75 4.18 3.92 2dkoA1 ILE 31 HB -0.00 -0.04 0.13 -0.04 1.89 1.93 2dkoA1 ILE 31 HG12 -0.00 -0.00 0.08 -0.04 1.49 1.52 2dkoA1 ILE 31 HG13 -0.00 -0.01 0.06 -0.04 1.21 1.22 2dkoA1 ILE 31 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 2dkoA1 ILE 31 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2dkoA1 SER 32 H -0.00 0.19 0.19 -0.55 8.46 8.29 2dkoA1 SER 32 HA -0.00 0.12 0.87 -0.75 4.49 4.72 2dkoA1 SER 32 HB2 -0.00 0.13 0.00 -0.04 3.95 4.04 2dkoA1 SER 32 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2dkoA1 LEU 33 H -0.01 0.11 0.14 -0.55 8.37 8.07 2dkoA1 LEU 33 HA -0.01 0.30 0.87 -0.75 4.35 4.75 2dkoA1 LEU 33 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 2dkoA1 LEU 33 HB3 -0.01 0.02 0.01 -0.04 1.64 1.63 2dkoA1 LEU 33 HG -0.00 -0.00 -0.12 -0.04 1.64 1.47 2dkoA1 LEU 33 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 2dkoA1 LEU 33 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.73 2dkoA1 ASP 34 H -0.01 0.04 0.03 -0.55 8.40 7.91 2dkoA1 ASP 34 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 2dkoA1 ASP 34 HB2 -0.01 0.10 -0.23 -0.04 2.71 2.52 2dkoA1 ASP 34 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 2dkoA1 ASN 35 H -0.02 -0.03 -0.19 -0.55 8.53 7.74 2dkoA1 ASN 35 HA -0.06 0.22 0.75 -0.75 4.76 4.92 2dkoA1 ASN 35 HB2 -0.02 -0.07 0.01 -0.04 2.88 2.75 2dkoA1 ASN 35 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 2dkoA1 ASN 35 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 2dkoA1 ASN 35 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.60 2dkoA1 SER 36 H -0.04 0.06 -0.11 -0.55 8.46 7.82 2dkoA1 SER 36 HA -0.08 0.17 0.87 -0.75 4.49 4.69 2dkoA1 SER 36 HB2 0.04 0.10 0.00 -0.04 3.95 4.05 2dkoA1 SER 36 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2dkoA1 TYR 37 H 0.04 0.10 0.11 -0.55 8.29 7.99 2dkoA1 TYR 37 HA 0.06 0.08 0.44 -0.75 4.56 4.38 2dkoA1 TYR 37 HB2 0.06 -0.07 0.08 -0.04 3.06 3.08 2dkoA1 TYR 37 HB3 0.08 0.20 -0.02 -0.04 2.98 3.19 2dkoA1 TYR 37 HD2 0.05 0.04 0.10 -0.04 7.15 7.31 2dkoA1 TYR 37 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 2dkoA1 LYS 38 H 0.22 0.18 0.22 -0.55 8.42 8.48 2dkoA1 LYS 38 HA 0.08 -0.02 0.52 -0.75 4.32 4.14 2dkoA1 LYS 38 HB2 0.07 0.00 0.15 -0.04 1.87 2.05 2dkoA1 LYS 38 HB3 0.23 0.10 0.23 -0.04 1.79 2.32 2dkoA1 LYS 38 HG2 -0.15 -0.06 -0.22 -0.04 1.46 0.99 2dkoA1 LYS 38 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.26 2dkoA1 LYS 38 HD2 -0.12 -0.02 0.00 -0.04 1.69 1.51 2dkoA1 LYS 38 HD3 -0.18 0.07 0.01 -0.04 1.68 1.54 2dkoA1 LYS 38 HE2 -0.50 0.02 -0.04 -0.04 2.99 2.42 2dkoA1 LYS 38 HE3 -1.15 0.00 -0.14 -0.04 2.99 1.67 2dkoA1 MET 39 H 0.08 0.11 0.19 -0.55 8.47 8.31 2dkoA1 MET 39 HA 0.15 0.22 0.73 -0.75 4.52 4.87 2dkoA1 MET 39 HB2 0.07 -0.04 0.07 -0.04 2.15 2.22 2dkoA1 MET 39 HB3 0.06 0.01 0.16 -0.04 2.03 2.23 2dkoA1 MET 39 HG2 0.15 0.14 -0.46 -0.04 2.63 2.43 2dkoA1 MET 39 HG3 0.11 -0.07 -0.06 -0.04 2.56 2.50 2dkoA1 MET 39 HE3 0.08 -0.02 -0.03 -0.04 2.10 2.09 2dkoA1 ASP 40 H 0.03 0.04 -0.13 -0.55 8.40 7.79 2dkoA1 ASP 40 HA 0.02 0.30 0.85 -0.75 4.63 5.04 2dkoA1 ASP 40 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 2dkoA1 ASP 40 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 2dkoA1 TYR 41 H 0.23 0.07 -0.26 -0.55 8.29 7.77 2dkoA1 TYR 41 HA 0.01 0.05 0.55 -0.75 4.56 4.41 2dkoA1 TYR 41 HB2 0.00 0.01 -0.15 -0.04 3.06 2.89 2dkoA1 TYR 41 HB3 0.01 0.18 -0.22 -0.04 2.98 2.91 2dkoA1 TYR 41 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.07 2dkoA1 TYR 41 HE2 0.04 -0.01 0.05 -0.04 6.85 6.89 2dkoA1 PRO 42 HA 0.03 0.03 0.37 -0.51 4.44 4.36 2dkoA1 PRO 42 HB2 0.05 0.03 0.10 -0.04 2.28 2.41 2dkoA1 PRO 42 HB3 0.03 -0.05 0.12 -0.04 2.02 2.09 2dkoA1 PRO 42 HG2 0.07 -0.03 0.12 -0.04 2.03 2.15 2dkoA1 PRO 42 HG3 0.04 0.00 0.10 -0.04 2.03 2.13 2dkoA1 PRO 42 HD2 0.23 0.18 0.25 -0.04 3.68 4.30 2dkoA1 PRO 42 HD3 0.10 0.08 0.22 -0.04 3.65 4.01 2dkoA1 GLU 43 H 0.08 0.47 -0.20 -0.55 8.60 8.40 2dkoA1 GLU 43 HA -0.02 0.17 0.91 -0.75 4.29 4.60 2dkoA1 GLU 43 HB2 0.00 0.01 -0.09 -0.04 2.09 1.97 2dkoA1 GLU 43 HB3 -0.02 -0.10 0.03 -0.04 1.99 1.86 2dkoA1 GLU 43 HG2 0.00 0.05 -0.10 -0.04 2.34 2.25 2dkoA1 GLU 43 HG3 0.02 -0.03 -0.29 -0.04 2.34 1.99 2dkoA1 MET 44 H -0.13 0.29 0.19 -0.55 8.47 8.28 2dkoA1 MET 44 HA -0.15 0.09 0.54 -0.75 4.52 4.25 2dkoA1 MET 44 HB2 -0.56 0.16 -0.05 -0.04 2.15 1.67 2dkoA1 MET 44 HB3 -1.14 -0.07 -0.11 -0.04 2.03 0.67 2dkoA1 MET 44 HG2 -0.16 -0.03 0.08 -0.04 2.63 2.48 2dkoA1 MET 44 HG3 -0.27 0.31 0.08 -0.04 2.56 2.64 2dkoA1 MET 44 HE3 -0.04 0.00 0.01 -0.04 2.10 2.04 2dkoA1 GLY 45 H -0.12 0.08 -0.01 -0.55 8.43 7.84 2dkoA1 GLY 45 HA2 0.07 -0.01 0.28 -0.51 4.01 3.83 2dkoA1 GLY 45 HA3 0.10 0.48 0.83 -0.51 4.01 4.91 2dkoA1 LEU 46 H 0.25 0.22 0.22 -0.55 8.37 8.50 2dkoA1 LEU 46 HA 0.11 0.19 0.77 -0.75 4.35 4.66 2dkoA1 LEU 46 HB2 0.35 -0.02 0.06 -0.04 1.64 1.98 2dkoA1 LEU 46 HB3 0.13 -0.00 -0.01 -0.04 1.64 1.71 2dkoA1 LEU 46 HG 0.25 0.01 0.06 -0.04 1.64 1.93 2dkoA1 LEU 46 HD13 0.22 0.00 -0.03 -0.04 0.93 1.08 2dkoA1 LEU 46 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 2dkoA1 CYS 47 H -0.01 0.71 0.18 -0.55 8.50 8.83 2dkoA1 CYS 47 HA -0.51 0.27 0.78 -0.75 4.58 4.37 2dkoA1 CYS 47 HB2 -0.51 0.05 -0.18 -0.04 2.97 2.30 2dkoA1 CYS 47 HB3 -0.14 -0.05 -0.09 -0.04 2.97 2.65 2dkoA1 ILE 48 H -0.42 0.68 0.27 -0.55 8.25 8.23 2dkoA1 ILE 48 HA -0.08 0.23 0.94 -0.75 4.18 4.52 2dkoA1 ILE 48 HB -0.10 -0.04 0.21 -0.04 1.89 1.91 2dkoA1 ILE 48 HG12 0.03 0.06 -0.03 -0.04 1.49 1.51 2dkoA1 ILE 48 HG13 0.26 0.00 -0.03 -0.04 1.21 1.39 2dkoA1 ILE 48 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 2dkoA1 ILE 48 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 2dkoA1 ILE 49 H -0.07 0.74 0.39 -0.55 8.25 8.76 2dkoA1 ILE 49 HA -0.11 0.22 1.09 -0.75 4.18 4.62 2dkoA1 ILE 49 HB -0.05 -0.06 0.13 -0.04 1.89 1.87 2dkoA1 ILE 49 HG12 -0.17 0.00 -0.18 -0.04 1.49 1.10 2dkoA1 ILE 49 HG13 -0.16 0.05 -0.40 -0.04 1.21 0.65 2dkoA1 ILE 49 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.64 2dkoA1 ILE 49 HD13 -0.05 0.00 -0.18 -0.04 0.88 0.61 2dkoA1 ILE 50 H -0.03 0.81 0.32 -0.55 8.25 8.80 2dkoA1 ILE 50 HA -0.01 0.17 0.96 -0.75 4.18 4.55 2dkoA1 ILE 50 HB 0.02 -0.02 0.24 -0.04 1.89 2.09 2dkoA1 ILE 50 HG12 0.02 0.02 -0.12 -0.04 1.49 1.37 2dkoA1 ILE 50 HG13 0.01 0.06 -0.18 -0.04 1.21 1.06 2dkoA1 ILE 50 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.78 2dkoA1 ILE 50 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 2dkoA1 ASN 51 H -0.01 0.81 0.32 -0.55 8.53 9.10 2dkoA1 ASN 51 HA -0.00 0.18 0.91 -0.75 4.76 5.10 2dkoA1 ASN 51 HB2 -0.01 0.03 -0.05 -0.04 2.88 2.81 2dkoA1 ASN 51 HB3 -0.02 0.03 0.22 -0.04 2.79 2.99 2dkoA1 ASN 51 HD21 -0.01 -0.09 -0.15 -0.04 7.03 6.75 2dkoA1 ASN 51 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 2dkoA1 ASN 52 H 0.02 0.85 0.30 -0.55 8.53 9.16 2dkoA1 ASN 52 HA -0.14 -0.16 0.98 -0.75 4.76 4.68 2dkoA1 ASN 52 HB2 0.09 0.24 0.31 -0.04 2.88 3.48 2dkoA1 ASN 52 HB3 -0.29 0.01 0.00 -0.04 2.79 2.47 2dkoA1 ASN 52 HD21 0.01 0.04 0.12 -0.04 7.03 7.15 2dkoA1 ASN 52 HD22 0.11 0.42 0.14 -0.04 7.74 8.37 2dkoA1 LYS 53 H -0.13 0.07 0.23 -0.55 8.42 8.04 2dkoA1 LYS 53 HA 0.07 0.22 0.87 -0.75 4.32 4.72 2dkoA1 LYS 53 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.79 2dkoA1 LYS 53 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 2dkoA1 LYS 53 HG2 0.03 0.02 -0.24 -0.04 1.46 1.23 2dkoA1 LYS 53 HG3 0.04 -0.00 -0.09 -0.04 1.46 1.37 2dkoA1 LYS 53 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.57 2dkoA1 LYS 53 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 2dkoA1 LYS 53 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2dkoA1 LYS 53 HE3 0.01 0.03 -0.05 -0.04 2.99 2.93 2dkoA1 ASN 54 H -0.18 0.07 0.18 -0.55 8.53 8.04 2dkoA1 ASN 54 HA 0.10 0.13 0.76 -0.75 4.76 5.00 2dkoA1 ASN 54 HB2 -0.05 -0.02 0.12 -0.04 2.88 2.89 2dkoA1 ASN 54 HB3 0.02 0.10 -0.02 -0.04 2.79 2.85 2dkoA1 ASN 54 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 2dkoA1 ASN 54 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.71 2dkoA1 PHE 55 H 0.29 0.24 0.09 -0.55 8.34 8.42 2dkoA1 PHE 55 HA 0.08 0.04 0.75 -0.75 4.62 4.74 2dkoA1 PHE 55 HB2 0.05 0.20 -0.07 -0.04 3.15 3.29 2dkoA1 PHE 55 HB3 0.03 0.05 0.03 -0.04 3.06 3.13 2dkoA1 PHE 55 HD2 0.08 0.09 -0.21 -0.04 7.28 7.19 2dkoA1 PHE 55 HE2 0.07 0.11 -0.30 -0.04 7.38 7.23 2dkoA1 PHE 55 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 2dkoA1 HIS 56 H 0.19 0.59 0.27 -0.55 8.41 8.91 2dkoA1 HIS 56 HA 0.05 0.04 0.52 -0.75 4.63 4.49 2dkoA1 HIS 56 HB2 0.08 0.08 0.19 -0.04 3.26 3.57 2dkoA1 HIS 56 HB3 0.05 -0.10 0.05 -0.04 3.20 3.16 2dkoA1 HIS 56 HD2 0.00 0.01 -0.09 -0.04 6.97 6.84 2dkoA1 HIS 56 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2dkoA1 LYS 57 H 0.07 0.14 0.22 -0.55 8.42 8.30 2dkoA1 LYS 57 HA 0.07 0.13 0.26 -0.75 4.32 4.02 2dkoA1 LYS 57 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 2dkoA1 LYS 57 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 2dkoA1 LYS 57 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2dkoA1 LYS 57 HG3 0.03 0.01 -0.05 -0.04 1.46 1.40 2dkoA1 LYS 57 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2dkoA1 LYS 57 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2dkoA1 LYS 57 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2dkoA1 LYS 57 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2dkoA1 SER 58 H 0.09 0.01 -0.20 -0.55 8.46 7.82 2dkoA1 SER 58 HA 0.04 0.10 0.39 -0.75 4.49 4.26 2dkoA1 SER 58 HB2 0.07 0.00 0.01 -0.04 3.95 3.99 2dkoA1 SER 58 HB3 0.06 0.00 0.09 -0.04 3.93 4.04 2dkoA1 THR 59 H 0.10 0.41 -0.47 -0.55 8.28 7.78 2dkoA1 THR 59 HA 0.04 0.12 0.44 -0.75 4.39 4.24 2dkoA1 THR 59 HB 0.02 -0.03 -0.02 -0.04 4.32 4.25 2dkoA1 THR 59 HG23 0.12 0.00 -0.10 -0.04 1.22 1.21 2dkoA1 GLY 60 H 0.02 0.40 -0.17 -0.55 8.43 8.13 2dkoA1 GLY 60 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 2dkoA1 GLY 60 HA3 -0.06 0.10 0.43 -0.51 4.01 3.98 2dkoA1 MET 61 H -0.07 0.04 -0.37 -0.55 8.47 7.52 2dkoA1 MET 61 HA -0.37 0.16 0.51 -0.75 4.52 4.06 2dkoA1 MET 61 HB2 -0.32 0.00 -0.06 -0.04 2.15 1.72 2dkoA1 MET 61 HB3 -0.98 0.05 -0.09 -0.04 2.03 0.97 2dkoA1 MET 61 HG2 -0.73 0.00 -0.13 -0.04 2.63 1.73 2dkoA1 MET 61 HG3 -0.37 0.00 -0.24 -0.04 2.56 1.92 2dkoA1 MET 61 HE3 0.15 0.03 -0.15 -0.04 2.10 2.09 2dkoA1 THR 62 H -0.28 0.09 0.15 -0.55 8.28 7.70 2dkoA1 THR 62 HA 0.02 0.07 0.34 -0.75 4.39 4.06 2dkoA1 THR 62 HB 0.04 0.04 0.10 -0.04 4.32 4.45 2dkoA1 THR 62 HG23 -0.05 0.01 0.07 -0.04 1.22 1.21 2dkoA1 SER 63 H 0.10 0.07 0.21 -0.55 8.46 8.29 2dkoA1 SER 63 HA 0.27 0.31 0.76 -0.75 4.49 5.07 2dkoA1 SER 63 HB2 0.08 0.00 0.05 -0.04 3.95 4.05 2dkoA1 SER 63 HB3 0.10 0.01 0.18 -0.04 3.93 4.18 2dkoA1 ARG 64 H 0.15 0.48 0.28 -0.55 8.46 8.81 2dkoA1 ARG 64 HA 0.01 0.21 0.67 -0.75 4.34 4.47 2dkoA1 ARG 64 HB2 0.07 -0.01 0.32 -0.04 1.90 2.24 2dkoA1 ARG 64 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.80 2dkoA1 ARG 64 HG2 -0.35 0.01 -0.10 -0.04 1.67 1.18 2dkoA1 ARG 64 HG3 -0.09 0.13 -0.07 -0.04 1.67 1.60 2dkoA1 ARG 64 HD2 -0.90 -0.14 -0.11 -0.04 3.22 2.03 2dkoA1 ARG 64 HD3 0.11 0.31 0.08 -0.04 3.22 3.69 2dkoA1 SER 65 H 0.03 0.34 -0.06 -0.55 8.46 8.21 2dkoA1 SER 65 HA 0.02 -0.09 0.37 -0.75 4.49 4.03 2dkoA1 SER 65 HB2 0.01 0.00 0.09 -0.04 3.95 4.02 2dkoA1 SER 65 HB3 0.01 0.00 0.04 -0.04 3.93 3.95 2dkoA1 GLY 66 H 0.01 0.05 0.20 -0.55 8.43 8.15 2dkoA1 GLY 66 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2dkoA1 GLY 66 HA3 0.00 0.27 0.77 -0.51 4.01 4.54 2dkoA1 THR 67 H 0.01 0.59 -0.04 -0.55 8.28 8.29 2dkoA1 THR 67 HA 0.00 0.09 0.39 -0.75 4.39 4.12 2dkoA1 THR 67 HB 0.00 0.18 0.08 -0.04 4.32 4.54 2dkoA1 THR 67 HG23 0.01 0.01 -0.11 -0.04 1.22 1.10 2dkoA1 ASP 68 H 0.01 0.08 -0.14 -0.55 8.40 7.79 2dkoA1 ASP 68 HA 0.00 0.10 0.53 -0.75 4.63 4.51 2dkoA1 ASP 68 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 2dkoA1 ASP 68 HB3 0.00 0.07 0.00 -0.04 2.70 2.74 2dkoA1 VAL 69 H 0.00 0.12 -0.30 -0.55 8.24 7.51 2dkoA1 VAL 69 HA 0.00 0.07 0.48 -0.75 4.13 3.92 2dkoA1 VAL 69 HB 0.00 0.20 0.14 -0.04 2.12 2.42 2dkoA1 VAL 69 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2dkoA1 VAL 69 HG23 0.00 -0.03 0.04 -0.04 0.95 0.92 2dkoA1 ASP 70 H 0.00 0.33 -0.12 -0.55 8.40 8.06 2dkoA1 ASP 70 HA 0.01 0.05 0.43 -0.75 4.63 4.37 2dkoA1 ASP 70 HB2 0.00 0.12 0.18 -0.04 2.71 2.97 2dkoA1 ASP 70 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59 2dkoA1 ALA 71 H 0.00 0.54 -0.10 -0.55 8.40 8.29 2dkoA1 ALA 71 HA -0.00 0.03 0.35 -0.75 4.34 3.96 2dkoA1 ALA 71 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2dkoA1 ALA 72 H 0.00 0.56 -0.19 -0.55 8.40 8.23 2dkoA1 ALA 72 HA 0.01 0.02 0.45 -0.75 4.34 4.07 2dkoA1 ALA 72 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 2dkoA1 ASN 73 H 0.01 0.56 -0.16 -0.55 8.53 8.39 2dkoA1 ASN 73 HA 0.01 0.01 0.43 -0.75 4.76 4.45 2dkoA1 ASN 73 HB2 0.01 0.12 0.15 -0.04 2.88 3.11 2dkoA1 ASN 73 HB3 0.01 0.06 0.13 -0.04 2.79 2.95 2dkoA1 ASN 73 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 2dkoA1 ASN 73 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 2dkoA1 LEU 74 H 0.03 0.64 -0.12 -0.55 8.37 8.37 2dkoA1 LEU 74 HA 0.13 0.01 0.43 -0.75 4.35 4.16 2dkoA1 LEU 74 HB2 0.03 0.10 0.09 -0.04 1.64 1.81 2dkoA1 LEU 74 HB3 0.07 -0.04 -0.10 -0.04 1.64 1.53 2dkoA1 LEU 74 HG 0.04 0.04 0.00 -0.04 1.64 1.68 2dkoA1 LEU 74 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.68 2dkoA1 LEU 74 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 2dkoA1 ARG 75 H 0.04 0.50 -0.20 -0.55 8.46 8.25 2dkoA1 ARG 75 HA 0.06 0.01 0.40 -0.75 4.34 4.06 2dkoA1 ARG 75 HB2 0.01 0.00 0.08 -0.04 1.90 1.96 2dkoA1 ARG 75 HB3 0.02 0.09 0.16 -0.04 1.80 2.03 2dkoA1 ARG 75 HG2 0.03 0.01 -0.18 -0.04 1.67 1.49 2dkoA1 ARG 75 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 2dkoA1 ARG 75 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 2dkoA1 ARG 75 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2dkoA1 GLU 76 H 0.03 0.52 -0.17 -0.55 8.60 8.43 2dkoA1 GLU 76 HA 0.02 0.02 0.45 -0.75 4.29 4.04 2dkoA1 GLU 76 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 2dkoA1 GLU 76 HB3 0.01 0.10 0.15 -0.04 1.99 2.20 2dkoA1 GLU 76 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2dkoA1 GLU 76 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 2dkoA1 THR 77 H 0.02 0.55 -0.14 -0.55 8.28 8.16 2dkoA1 THR 77 HA -0.08 0.01 0.35 -0.75 4.39 3.91 2dkoA1 THR 77 HB -0.06 0.04 0.17 -0.04 4.32 4.42 2dkoA1 THR 77 HG23 -0.34 -0.02 -0.12 -0.04 1.22 0.70 2dkoA1 PHE 78 H 0.16 0.67 -0.09 -0.55 8.34 8.53 2dkoA1 PHE 78 HA 0.01 0.05 0.45 -0.75 4.62 4.38 2dkoA1 PHE 78 HB2 -0.07 0.14 0.05 -0.04 3.15 3.22 2dkoA1 PHE 78 HB3 -0.07 -0.04 -0.08 -0.04 3.06 2.83 2dkoA1 PHE 78 HD2 -0.44 0.10 -0.04 -0.04 7.28 6.85 2dkoA1 PHE 78 HE2 -0.28 -0.01 -0.10 -0.04 7.38 6.95 2dkoA1 PHE 78 HZ -0.19 -0.02 -0.11 -0.04 7.32 6.97 2dkoA1 ARG 79 H 0.11 0.56 -0.19 -0.55 8.46 8.38 2dkoA1 ARG 79 HA 0.10 0.13 0.55 -0.75 4.34 4.36 2dkoA1 ARG 79 HB2 0.06 0.07 0.18 -0.04 1.90 2.17 2dkoA1 ARG 79 HB3 0.04 0.11 0.20 -0.04 1.80 2.11 2dkoA1 ARG 79 HG2 0.03 -0.00 -0.14 -0.04 1.67 1.52 2dkoA1 ARG 79 HG3 0.04 -0.02 0.08 -0.04 1.67 1.72 2dkoA1 ARG 79 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2dkoA1 ARG 79 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2dkoA1 ASN 80 H 0.01 0.49 -0.22 -0.55 8.53 8.26 2dkoA1 ASN 80 HA 0.01 0.02 0.42 -0.75 4.76 4.46 2dkoA1 ASN 80 HB2 -0.03 0.15 0.17 -0.04 2.88 3.13 2dkoA1 ASN 80 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.76 2dkoA1 ASN 80 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.88 2dkoA1 ASN 80 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 2dkoA1 LEU 81 H 0.05 0.25 -0.44 -0.55 8.37 7.68 2dkoA1 LEU 81 HA 0.03 0.11 0.71 -0.75 4.35 4.45 2dkoA1 LEU 81 HB2 0.21 0.03 0.08 -0.04 1.64 1.92 2dkoA1 LEU 81 HB3 0.20 -0.03 0.11 -0.04 1.64 1.88 2dkoA1 LEU 81 HG -0.14 0.16 -0.03 -0.04 1.64 1.59 2dkoA1 LEU 81 HD13 -0.33 -0.04 -0.07 -0.04 0.93 0.45 2dkoA1 LEU 81 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2dkoA1 LYS 82 H 0.07 0.40 -0.40 -0.55 8.42 7.93 2dkoA1 LYS 82 HA 0.02 0.10 0.30 -0.75 4.32 3.99 2dkoA1 LYS 82 HB2 -0.07 0.11 0.20 -0.04 1.87 2.06 2dkoA1 LYS 82 HB3 -0.03 -0.08 0.18 -0.04 1.79 1.82 2dkoA1 LYS 82 HG2 -0.00 0.00 -0.58 -0.04 1.46 0.84 2dkoA1 LYS 82 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.28 2dkoA1 LYS 82 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.59 2dkoA1 LYS 82 HD3 0.01 0.18 0.01 -0.04 1.68 1.84 2dkoA1 LYS 82 HE2 0.00 0.17 0.00 -0.04 2.99 3.12 2dkoA1 LYS 82 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2dkoA1 TYR 83 H 0.29 0.44 -0.08 -0.55 8.29 8.40 2dkoA1 TYR 83 HA 0.04 0.11 0.65 -0.75 4.56 4.60 2dkoA1 TYR 83 HB2 0.15 -0.02 -0.18 -0.04 3.06 2.97 2dkoA1 TYR 83 HB3 0.01 -0.05 -0.37 -0.04 2.98 2.53 2dkoA1 TYR 83 HD2 0.06 0.03 -0.49 -0.04 7.15 6.70 2dkoA1 TYR 83 HE2 0.02 0.01 -0.28 -0.04 6.85 6.56 2dkoA1 GLU 84 H 0.09 0.62 0.25 -0.55 8.60 9.01 2dkoA1 GLU 84 HA 0.05 0.08 0.66 -0.75 4.29 4.33 2dkoA1 GLU 84 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 2dkoA1 GLU 84 HB3 0.06 -0.01 0.12 -0.04 1.99 2.11 2dkoA1 GLU 84 HG2 0.03 -0.04 -0.23 -0.04 2.34 2.07 2dkoA1 GLU 84 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2dkoA1 VAL 85 H 0.05 0.23 0.14 -0.55 8.24 8.11 2dkoA1 VAL 85 HA -0.01 0.26 0.72 -0.75 4.13 4.35 2dkoA1 VAL 85 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 2dkoA1 VAL 85 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 2dkoA1 VAL 85 HG23 0.09 0.08 -0.12 -0.04 0.95 0.96 2dkoA1 ARG 86 H -0.03 0.68 0.37 -0.55 8.46 8.93 2dkoA1 ARG 86 HA 0.00 0.16 0.96 -0.75 4.34 4.71 2dkoA1 ARG 86 HB2 0.01 -0.06 0.10 -0.04 1.90 1.90 2dkoA1 ARG 86 HB3 0.01 0.01 -0.00 -0.04 1.80 1.77 2dkoA1 ARG 86 HG2 0.01 0.07 -0.22 -0.04 1.67 1.49 2dkoA1 ARG 86 HG3 0.02 0.06 -0.27 -0.04 1.67 1.43 2dkoA1 ARG 86 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 2dkoA1 ARG 86 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.13 2dkoA1 ASN 87 H -0.01 0.19 0.16 -0.55 8.53 8.33 2dkoA1 ASN 87 HA -0.02 0.23 1.05 -0.75 4.76 5.26 2dkoA1 ASN 87 HB2 -0.01 0.01 -0.00 -0.04 2.88 2.84 2dkoA1 ASN 87 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.79 2dkoA1 ASN 87 HD21 -0.01 -0.05 -0.27 -0.04 7.03 6.66 2dkoA1 ASN 87 HD22 -0.01 -0.04 -0.34 -0.04 7.74 7.31 2dkoA1 LYS 88 H -0.01 0.76 0.43 -0.55 8.42 9.04 2dkoA1 LYS 88 HA -0.01 0.15 0.79 -0.75 4.32 4.50 2dkoA1 LYS 88 HB2 -0.00 0.01 0.13 -0.04 1.87 1.96 2dkoA1 LYS 88 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.68 2dkoA1 LYS 88 HG2 0.00 0.03 -0.34 -0.04 1.46 1.11 2dkoA1 LYS 88 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.32 2dkoA1 LYS 88 HD2 0.00 -0.05 0.04 -0.04 1.69 1.63 2dkoA1 LYS 88 HD3 -0.00 0.15 0.19 -0.04 1.68 1.98 2dkoA1 LYS 88 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 2dkoA1 LYS 88 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2dkoA1 ASN 89 H -0.01 0.23 0.14 -0.55 8.53 8.34 2dkoA1 ASN 89 HA -0.03 0.29 1.21 -0.75 4.76 5.48 2dkoA1 ASN 89 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 2dkoA1 ASN 89 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.76 2dkoA1 ASN 89 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 2dkoA1 ASN 89 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2dkoA1 ASP 90 H -0.07 0.49 0.28 -0.55 8.40 8.56 2dkoA1 ASP 90 HA -0.16 -0.03 0.44 -0.75 4.63 4.13 2dkoA1 ASP 90 HB2 -0.04 0.13 -0.20 -0.04 2.71 2.56 2dkoA1 ASP 90 HB3 -0.07 0.04 0.20 -0.04 2.70 2.83 2dkoA1 LEU 91 H -0.05 0.09 -0.09 -0.55 8.37 7.77 2dkoA1 LEU 91 HA -0.02 0.20 0.87 -0.75 4.35 4.64 2dkoA1 LEU 91 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 2dkoA1 LEU 91 HB3 0.00 -0.01 -0.12 -0.04 1.64 1.47 2dkoA1 LEU 91 HG -0.01 -0.06 -0.35 -0.04 1.64 1.18 2dkoA1 LEU 91 HD13 0.01 0.02 -0.20 -0.04 0.93 0.73 2dkoA1 LEU 91 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.72 2dkoA1 THR 92 H -0.01 0.23 0.19 -0.55 8.28 8.14 2dkoA1 THR 92 HA -0.07 -0.09 0.70 -0.75 4.39 4.18 2dkoA1 THR 92 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 2dkoA1 THR 92 HG23 -0.00 0.07 0.08 -0.04 1.22 1.33 2dkoA1 ARG 93 H -0.00 0.15 0.13 -0.55 8.46 8.18 2dkoA1 ARG 93 HA 0.03 0.12 0.46 -0.75 4.34 4.19 2dkoA1 ARG 93 HB2 0.01 0.12 -0.08 -0.04 1.90 1.91 2dkoA1 ARG 93 HB3 0.02 0.14 -0.04 -0.04 1.80 1.88 2dkoA1 ARG 93 HG2 0.01 -0.20 0.04 -0.04 1.67 1.47 2dkoA1 ARG 93 HG3 0.01 0.04 -0.14 -0.04 1.67 1.54 2dkoA1 ARG 93 HD2 0.02 -0.02 -0.23 -0.04 3.22 2.94 2dkoA1 ARG 93 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2dkoA1 GLU 94 H 0.01 0.06 -0.17 -0.55 8.60 7.96 2dkoA1 GLU 94 HA 0.03 0.14 0.42 -0.75 4.29 4.13 2dkoA1 GLU 94 HB2 0.02 -0.06 0.04 -0.04 2.09 2.05 2dkoA1 GLU 94 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 2dkoA1 GLU 94 HG2 0.02 0.09 0.00 -0.04 2.34 2.41 2dkoA1 GLU 94 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2dkoA1 GLU 95 H 0.01 -0.03 -0.30 -0.55 8.60 7.73 2dkoA1 GLU 95 HA 0.01 0.12 0.47 -0.75 4.29 4.14 2dkoA1 GLU 95 HB2 0.01 -0.07 0.10 -0.04 2.09 2.08 2dkoA1 GLU 95 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 2dkoA1 GLU 95 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 2dkoA1 GLU 95 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 2dkoA1 ILE 96 H 0.02 0.52 -0.23 -0.55 8.25 8.01 2dkoA1 ILE 96 HA 0.04 0.05 0.46 -0.75 4.18 3.97 2dkoA1 ILE 96 HB 0.05 0.08 0.08 -0.04 1.89 2.06 2dkoA1 ILE 96 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.41 2dkoA1 ILE 96 HG13 0.03 0.05 -0.13 -0.04 1.21 1.12 2dkoA1 ILE 96 HG23 0.09 0.00 -0.22 -0.04 0.93 0.76 2dkoA1 ILE 96 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.70 2dkoA1 VAL 97 H 0.05 0.45 -0.17 -0.55 8.24 8.02 2dkoA1 VAL 97 HA 0.15 0.05 0.40 -0.75 4.13 3.97 2dkoA1 VAL 97 HB 0.07 0.00 0.14 -0.04 2.12 2.29 2dkoA1 VAL 97 HG13 0.22 0.01 -0.10 -0.04 0.97 1.06 2dkoA1 VAL 97 HG23 0.10 0.03 0.00 -0.04 0.95 1.04 2dkoA1 GLU 98 H 0.00 0.53 -0.13 -0.55 8.60 8.46 2dkoA1 GLU 98 HA -0.08 0.04 0.41 -0.75 4.29 3.90 2dkoA1 GLU 98 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2dkoA1 GLU 98 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 2dkoA1 GLU 98 HG2 -0.04 0.01 -0.25 -0.04 2.34 2.02 2dkoA1 GLU 98 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.27 2dkoA1 LEU 99 H -0.01 0.55 -0.23 -0.55 8.37 8.13 2dkoA1 LEU 99 HA -0.02 0.01 0.42 -0.75 4.35 4.00 2dkoA1 LEU 99 HB2 0.01 -0.01 0.10 -0.04 1.64 1.71 2dkoA1 LEU 99 HB3 0.03 0.10 0.16 -0.04 1.64 1.89 2dkoA1 LEU 99 HG 0.07 0.01 -0.31 -0.04 1.64 1.37 2dkoA1 LEU 99 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2dkoA1 LEU 99 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 2dkoA1 MET 100 H -0.02 0.56 -0.14 -0.55 8.47 8.33 2dkoA1 MET 100 HA 0.14 0.02 0.32 -0.75 4.52 4.24 2dkoA1 MET 100 HB2 -0.10 0.07 0.10 -0.04 2.15 2.18 2dkoA1 MET 100 HB3 0.20 0.05 -0.05 -0.04 2.03 2.19 2dkoA1 MET 100 HG2 0.14 0.00 0.05 -0.04 2.63 2.78 2dkoA1 MET 100 HG3 0.27 -0.10 -0.05 -0.04 2.56 2.64 2dkoA1 MET 100 HE3 0.18 -0.02 -0.13 -0.04 2.10 2.08 2dkoA1 ARG 101 H -0.55 0.61 -0.13 -0.55 8.46 7.84 2dkoA1 ARG 101 HA -1.22 0.05 0.49 -0.75 4.34 2.91 2dkoA1 ARG 101 HB2 -0.79 -0.00 0.10 -0.04 1.90 1.17 2dkoA1 ARG 101 HB3 -0.32 0.04 0.16 -0.04 1.80 1.64 2dkoA1 ARG 101 HG2 -0.20 0.02 -0.22 -0.04 1.67 1.23 2dkoA1 ARG 101 HG3 -0.19 0.00 0.02 -0.04 1.67 1.46 2dkoA1 ARG 101 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.05 2dkoA1 ARG 101 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2dkoA1 ASP 102 H -0.18 0.61 -0.11 -0.55 8.40 8.16 2dkoA1 ASP 102 HA -0.10 0.01 0.32 -0.75 4.63 4.10 2dkoA1 ASP 102 HB2 -0.06 0.07 0.18 -0.04 2.71 2.87 2dkoA1 ASP 102 HB3 -0.05 -0.06 0.01 -0.04 2.70 2.57 2dkoA1 VAL 103 H -0.04 0.68 -0.08 -0.55 8.24 8.24 2dkoA1 VAL 103 HA 0.04 -0.02 0.39 -0.75 4.13 3.78 2dkoA1 VAL 103 HB 0.18 0.06 0.11 -0.04 2.12 2.44 2dkoA1 VAL 103 HG13 0.29 -0.01 -0.14 -0.04 0.97 1.07 2dkoA1 VAL 103 HG23 0.10 -0.00 0.01 -0.04 0.95 1.02 2dkoA1 SER 104 H -0.24 0.54 -0.26 -0.55 8.46 7.95 2dkoA1 SER 104 HA -0.24 -0.02 0.35 -0.75 4.49 3.82 2dkoA1 SER 104 HB2 -0.68 0.13 0.02 -0.04 3.95 3.38 2dkoA1 SER 104 HB3 -1.20 -0.05 0.02 -0.04 3.93 2.66 2dkoA1 LYS 105 H -0.11 0.31 -0.45 -0.55 8.42 7.61 2dkoA1 LYS 105 HA -0.04 0.10 0.76 -0.75 4.32 4.38 2dkoA1 LYS 105 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 2dkoA1 LYS 105 HB3 -0.05 -0.12 0.12 -0.04 1.79 1.70 2dkoA1 LYS 105 HG2 -0.05 0.02 0.00 -0.04 1.46 1.39 2dkoA1 LYS 105 HG3 -0.11 0.15 -0.03 -0.04 1.46 1.44 2dkoA1 LYS 105 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 2dkoA1 LYS 105 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 2dkoA1 LYS 105 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2dkoA1 LYS 105 HE3 -0.08 0.02 -0.09 -0.04 2.99 2.81 2dkoA1 GLU 106 H -0.02 0.36 -0.19 -0.55 8.60 8.20 2dkoA1 GLU 106 HA -0.08 -0.01 0.65 -0.75 4.29 4.09 2dkoA1 GLU 106 HB2 -0.36 0.14 -0.00 -0.04 2.09 1.82 2dkoA1 GLU 106 HB3 -0.24 -0.07 0.00 -0.04 1.99 1.64 2dkoA1 GLU 106 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.18 2dkoA1 GLU 106 HG3 -0.05 0.17 0.11 -0.04 2.34 2.53 2dkoA1 ASP 107 H -0.10 0.10 0.13 -0.55 8.40 7.98 2dkoA1 ASP 107 HA -0.01 0.14 0.76 -0.75 4.63 4.77 2dkoA1 ASP 107 HB2 -0.03 0.06 0.14 -0.04 2.71 2.84 2dkoA1 ASP 107 HB3 -0.05 -0.01 0.22 -0.04 2.70 2.83 2dkoA1 HIS 108 H 0.13 0.25 0.05 -0.55 8.41 8.30 2dkoA1 HIS 108 HA -0.02 0.09 0.61 -0.75 4.63 4.55 2dkoA1 HIS 108 HB2 -0.03 0.03 -0.23 -0.04 3.26 3.00 2dkoA1 HIS 108 HB3 -0.03 0.07 0.05 -0.04 3.20 3.25 2dkoA1 HIS 108 HD2 -0.04 0.19 -0.12 -0.04 6.97 6.96 2dkoA1 HIS 108 HE1 0.06 -0.11 -0.06 -0.04 7.75 7.59 2dkoA1 SER 109 H 0.02 0.01 -0.33 -0.55 8.46 7.61 2dkoA1 SER 109 HA -0.01 0.23 0.32 -0.75 4.49 4.28 2dkoA1 SER 109 HB2 0.02 0.00 0.04 -0.04 3.95 3.98 2dkoA1 SER 109 HB3 0.05 0.00 0.00 -0.04 3.93 3.94 2dkoA1 LYS 110 H 0.00 0.05 -0.32 -0.55 8.42 7.60 2dkoA1 LYS 110 HA 0.15 0.19 0.66 -0.75 4.32 4.57 2dkoA1 LYS 110 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 2dkoA1 LYS 110 HB3 0.07 -0.03 0.17 -0.04 1.79 1.96 2dkoA1 LYS 110 HG2 0.08 0.05 -0.03 -0.04 1.46 1.51 2dkoA1 LYS 110 HG3 0.04 -0.08 -0.08 -0.04 1.46 1.29 2dkoA1 LYS 110 HD2 0.02 0.00 -0.00 -0.04 1.69 1.66 2dkoA1 LYS 110 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2dkoA1 LYS 110 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2dkoA1 LYS 110 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dkoA1 ARG 111 H -0.10 0.57 -0.43 -0.55 8.46 7.95 2dkoA1 ARG 111 HA -0.03 0.19 0.69 -0.75 4.34 4.43 2dkoA1 ARG 111 HB2 0.06 0.18 0.08 -0.04 1.90 2.19 2dkoA1 ARG 111 HB3 0.05 0.02 -0.03 -0.04 1.80 1.80 2dkoA1 ARG 111 HG2 0.02 -0.05 -0.17 -0.04 1.67 1.42 2dkoA1 ARG 111 HG3 0.00 -0.14 -0.23 -0.04 1.67 1.26 2dkoA1 ARG 111 HD2 0.10 0.04 -0.00 -0.04 3.22 3.32 2dkoA1 ARG 111 HD3 0.14 -0.14 0.01 -0.04 3.22 3.19 2dkoA1 SER 112 H -0.04 0.44 0.13 -0.55 8.46 8.44 2dkoA1 SER 112 HA -0.25 0.06 0.44 -0.75 4.49 3.98 2dkoA1 SER 112 HB2 0.00 0.14 0.25 -0.04 3.95 4.30 2dkoA1 SER 112 HB3 0.11 -0.02 0.19 -0.04 3.93 4.16 2dkoA1 SER 113 H 0.00 0.26 0.08 -0.55 8.46 8.26 2dkoA1 SER 113 HA -0.03 0.20 0.78 -0.75 4.49 4.68 2dkoA1 SER 113 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2dkoA1 SER 113 HB3 0.01 0.01 -0.30 -0.04 3.93 3.61 2dkoA1 PHE 114 H 0.02 0.57 0.35 -0.55 8.34 8.72 2dkoA1 PHE 114 HA -0.04 0.11 0.83 -0.75 4.62 4.76 2dkoA1 PHE 114 HB2 -0.18 0.07 -0.07 -0.04 3.15 2.92 2dkoA1 PHE 114 HB3 -0.24 -0.01 0.10 -0.04 3.06 2.87 2dkoA1 PHE 114 HD2 -0.37 -0.05 -0.06 -0.04 7.28 6.76 2dkoA1 PHE 114 HE2 -0.60 -0.07 -0.14 -0.04 7.38 6.52 2dkoA1 PHE 114 HZ -0.25 -0.08 -0.13 -0.04 7.32 6.82 2dkoA1 VAL 115 H -0.85 0.70 0.31 -0.55 8.24 7.85 2dkoA1 VAL 115 HA -0.77 0.27 0.99 -0.75 4.13 3.86 2dkoA1 VAL 115 HB -0.82 -0.02 0.12 -0.04 2.12 1.37 2dkoA1 VAL 115 HG13 -0.86 -0.03 -0.19 -0.04 0.97 -0.15 2dkoA1 VAL 115 HG23 -0.52 0.00 -0.22 -0.04 0.95 0.17 2dkoA1 CYS 116 H -0.88 0.75 0.39 -0.55 8.50 8.22 2dkoA1 CYS 116 HA -0.50 0.23 0.95 -0.75 4.58 4.50 2dkoA1 CYS 116 HB2 -0.54 0.03 -0.08 -0.04 2.97 2.34 2dkoA1 CYS 116 HB3 -0.84 -0.02 0.09 -0.04 2.97 2.15 2dkoA1 VAL 117 H -0.24 0.84 0.39 -0.55 8.24 8.67 2dkoA1 VAL 117 HA -0.12 0.26 1.11 -0.75 4.13 4.62 2dkoA1 VAL 117 HB -0.15 -0.08 0.13 -0.04 2.12 1.97 2dkoA1 VAL 117 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 2dkoA1 VAL 117 HG23 -0.34 0.01 -0.18 -0.04 0.95 0.40 2dkoA1 LEU 118 H -0.00 0.74 0.38 -0.55 8.37 8.94 2dkoA1 LEU 118 HA 0.02 0.13 0.98 -0.75 4.35 4.73 2dkoA1 LEU 118 HB2 0.05 -0.03 0.14 -0.04 1.64 1.77 2dkoA1 LEU 118 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.62 2dkoA1 LEU 118 HG 0.09 0.01 -0.31 -0.04 1.64 1.38 2dkoA1 LEU 118 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 2dkoA1 LEU 118 HD23 0.08 0.02 -0.13 -0.04 0.89 0.82 2dkoA1 LEU 119 H 0.02 0.67 0.33 -0.55 8.37 8.86 2dkoA1 LEU 119 HA 0.02 0.27 1.06 -0.75 4.35 4.94 2dkoA1 LEU 119 HB2 0.01 -0.14 0.36 -0.04 1.64 1.83 2dkoA1 LEU 119 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 2dkoA1 LEU 119 HG -0.01 0.02 -0.23 -0.04 1.64 1.38 2dkoA1 LEU 119 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2dkoA1 LEU 119 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 2dkoA1 SER 120 H 0.04 0.72 0.35 -0.55 8.46 9.03 2dkoA1 SER 120 HA 0.15 0.14 0.71 -0.75 4.49 4.74 2dkoA1 SER 120 HB2 0.15 -0.04 -0.32 -0.04 3.95 3.70 2dkoA1 SER 120 HB3 0.19 0.02 -0.00 -0.04 3.93 4.09 2dkoA1 HIS 121 H 0.04 0.13 0.17 -0.55 8.41 8.21 2dkoA1 HIS 121 HA -0.03 0.07 0.83 -0.75 4.63 4.74 2dkoA1 HIS 121 HB2 -0.40 -0.03 0.05 -0.04 3.26 2.85 2dkoA1 HIS 121 HB3 -0.37 0.04 0.04 -0.04 3.20 2.87 2dkoA1 HIS 121 HD2 -2.22 -0.02 -0.07 -0.04 6.97 4.61 2dkoA1 HIS 121 HE1 -0.17 -0.01 -0.02 -0.04 7.75 7.52 2dkoA1 GLY 122 H 0.19 0.24 0.28 -0.55 8.43 8.59 2dkoA1 GLY 122 HA2 0.33 -0.00 0.54 -0.51 4.01 4.37 2dkoA1 GLY 122 HA3 0.15 0.20 0.34 -0.51 4.01 4.19 2dkoA1 GLU 123 H 0.09 0.41 0.20 -0.55 8.60 8.75 2dkoA1 GLU 123 HA 0.07 0.00 0.32 -0.75 4.29 3.93 2dkoA1 GLU 123 HB2 0.05 0.03 -0.09 -0.04 2.09 2.04 2dkoA1 GLU 123 HB3 0.06 -0.06 0.08 -0.04 1.99 2.02 2dkoA1 GLU 123 HG2 0.12 0.05 -0.05 -0.04 2.34 2.42 2dkoA1 GLU 123 HG3 0.33 -0.08 -0.46 -0.04 2.34 2.09 2dkoA1 GLU 124 H 0.02 0.13 -0.10 -0.55 8.60 8.11 2dkoA1 GLU 124 HA 0.01 0.03 0.45 -0.75 4.29 4.03 2dkoA1 GLU 124 HB2 0.01 0.24 0.20 -0.04 2.09 2.50 2dkoA1 GLU 124 HB3 0.00 -0.05 0.15 -0.04 1.99 2.06 2dkoA1 GLU 124 HG2 0.00 -0.00 0.04 -0.04 2.34 2.33 2dkoA1 GLU 124 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.14 2dkoA1 GLY 125 H -0.00 0.17 0.26 -0.55 8.43 8.31 2dkoA1 GLY 125 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.86 2dkoA1 GLY 125 HA3 -0.02 0.10 0.50 -0.51 4.01 4.08 2dkoA1 ILE 126 H -0.01 0.70 -0.09 -0.55 8.25 8.30 2dkoA1 ILE 126 HA -0.08 0.12 1.02 -0.75 4.18 4.48 2dkoA1 ILE 126 HB -0.07 -0.08 -0.15 -0.04 1.89 1.55 2dkoA1 ILE 126 HG12 -0.11 -0.04 -0.23 -0.04 1.49 1.07 2dkoA1 ILE 126 HG13 -0.06 0.01 -0.56 -0.04 1.21 0.56 2dkoA1 ILE 126 HG23 -0.39 -0.02 -0.30 -0.04 0.93 0.18 2dkoA1 ILE 126 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.61 2dkoA1 ILE 127 H -0.08 0.66 0.34 -0.55 8.25 8.62 2dkoA1 ILE 127 HA 0.09 0.28 0.93 -0.75 4.18 4.72 2dkoA1 ILE 127 HB 0.04 -0.02 -0.10 -0.04 1.89 1.77 2dkoA1 ILE 127 HG12 0.08 -0.06 -0.15 -0.04 1.49 1.32 2dkoA1 ILE 127 HG13 0.13 0.07 -0.12 -0.04 1.21 1.26 2dkoA1 ILE 127 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2dkoA1 ILE 127 HD13 0.09 0.03 -0.16 -0.04 0.88 0.80 2dkoA1 PHE 128 H 0.35 0.63 0.18 -0.55 8.34 8.95 2dkoA1 PHE 128 HA 0.09 0.02 0.80 -0.75 4.62 4.77 2dkoA1 PHE 128 HB2 0.18 -0.04 0.04 -0.04 3.15 3.28 2dkoA1 PHE 128 HB3 0.24 0.22 -0.14 -0.04 3.06 3.34 2dkoA1 PHE 128 HD2 0.05 0.03 -0.50 -0.04 7.28 6.82 2dkoA1 PHE 128 HE2 -0.01 0.02 -0.24 -0.04 7.38 7.11 2dkoA1 PHE 128 HZ -0.03 0.03 -0.15 -0.04 7.32 7.13 2dkoA1 GLY 129 H 0.11 0.40 0.29 -0.55 8.43 8.67 2dkoA1 GLY 129 HA2 0.10 0.25 0.69 -0.51 4.01 4.54 2dkoA1 GLY 129 HA3 0.07 -0.18 0.26 -0.51 4.01 3.64 2dkoA1 THR 130 H -0.07 0.49 0.14 -0.55 8.28 8.30 2dkoA1 THR 130 HA -0.12 0.14 0.32 -0.75 4.39 3.98 2dkoA1 THR 130 HB -0.17 -0.03 0.11 -0.04 4.32 4.20 2dkoA1 THR 130 HG23 -0.30 0.09 -0.13 -0.04 1.22 0.84 2dkoA1 ASN 131 H -0.08 -0.11 -0.28 -0.55 8.53 7.52 2dkoA1 ASN 131 HA -0.10 0.22 0.90 -0.75 4.76 5.02 2dkoA1 ASN 131 HB2 -0.03 0.10 0.16 -0.04 2.88 3.07 2dkoA1 ASN 131 HB3 -0.52 -0.00 -0.01 -0.04 2.79 2.21 2dkoA1 ASN 131 HD21 0.01 -0.10 0.03 -0.04 7.03 6.93 2dkoA1 ASN 131 HD22 0.03 0.12 0.03 -0.04 7.74 7.87 2dkoA1 GLY 132 H 0.19 0.32 -0.17 -0.55 8.43 8.22 2dkoA1 GLY 132 HA2 0.28 0.11 0.26 -0.51 4.01 4.15 2dkoA1 GLY 132 HA3 0.09 0.20 0.72 -0.51 4.01 4.51 2dkoA1 PRO 133 HA -0.51 0.14 0.55 -0.51 4.44 4.11 2dkoA1 PRO 133 HB2 -0.34 0.02 -0.17 -0.04 2.28 1.75 2dkoA1 PRO 133 HB3 -1.01 0.03 -0.07 -0.04 2.02 0.93 2dkoA1 PRO 133 HG2 -0.12 0.03 0.03 -0.04 2.03 1.92 2dkoA1 PRO 133 HG3 -0.13 0.08 0.00 -0.04 2.03 1.94 2dkoA1 PRO 133 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 2dkoA1 PRO 133 HD3 0.12 0.16 0.13 -0.04 3.65 4.02 2dkoA1 VAL 134 H -0.20 0.74 0.36 -0.55 8.24 8.59 2dkoA1 VAL 134 HA -0.05 0.12 0.80 -0.75 4.13 4.24 2dkoA1 VAL 134 HB -0.01 0.01 0.03 -0.04 2.12 2.11 2dkoA1 VAL 134 HG13 0.03 0.05 -0.12 -0.04 0.97 0.89 2dkoA1 VAL 134 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 2dkoA1 ASP 135 H -0.05 0.15 0.11 -0.55 8.40 8.07 2dkoA1 ASP 135 HA -0.06 0.24 0.76 -0.75 4.63 4.81 2dkoA1 ASP 135 HB2 -0.05 -0.03 0.19 -0.04 2.71 2.78 2dkoA1 ASP 135 HB3 -0.05 -0.09 0.08 -0.04 2.70 2.59 2dkoA1 LEU 136 H -0.04 0.71 0.33 -0.55 8.37 8.82 2dkoA1 LEU 136 HA -0.02 0.07 0.39 -0.75 4.35 4.03 2dkoA1 LEU 136 HB2 -0.05 0.00 0.05 -0.04 1.64 1.60 2dkoA1 LEU 136 HB3 -0.08 0.00 -0.06 -0.04 1.64 1.46 2dkoA1 LEU 136 HG -0.02 -0.03 -0.25 -0.04 1.64 1.29 2dkoA1 LEU 136 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2dkoA1 LEU 136 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 2dkoA1 LYS 137 H -0.06 0.16 -0.14 -0.55 8.42 7.83 2dkoA1 LYS 137 HA -0.10 0.09 0.36 -0.75 4.32 3.92 2dkoA1 LYS 137 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 2dkoA1 LYS 137 HB3 -0.07 0.01 0.00 -0.04 1.79 1.69 2dkoA1 LYS 137 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 2dkoA1 LYS 137 HG3 -0.09 -0.02 0.01 -0.04 1.46 1.33 2dkoA1 LYS 137 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.55 2dkoA1 LYS 137 HD3 -0.05 0.02 0.00 -0.04 1.68 1.61 2dkoA1 LYS 137 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.91 2dkoA1 LYS 137 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 2dkoA1 LYS 138 H -0.06 0.18 -0.37 -0.55 8.42 7.62 2dkoA1 LYS 138 HA -0.18 0.07 0.37 -0.75 4.32 3.83 2dkoA1 LYS 138 HB2 -0.06 -0.09 0.10 -0.04 1.87 1.78 2dkoA1 LYS 138 HB3 -0.01 0.09 0.04 -0.04 1.79 1.87 2dkoA1 LYS 138 HG2 -0.04 0.03 -0.13 -0.04 1.46 1.28 2dkoA1 LYS 138 HG3 -0.17 0.02 0.04 -0.04 1.46 1.31 2dkoA1 LYS 138 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2dkoA1 LYS 138 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2dkoA1 LYS 138 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 2dkoA1 LYS 138 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 2dkoA1 ILE 139 H 0.01 0.26 -0.26 -0.55 8.25 7.71 2dkoA1 ILE 139 HA 0.35 0.06 0.41 -0.75 4.18 4.25 2dkoA1 ILE 139 HB 0.04 0.14 0.12 -0.04 1.89 2.15 2dkoA1 ILE 139 HG12 0.17 -0.01 -0.12 -0.04 1.49 1.50 2dkoA1 ILE 139 HG13 0.09 -0.01 -0.08 -0.04 1.21 1.18 2dkoA1 ILE 139 HG23 0.28 -0.00 -0.22 -0.04 0.93 0.95 2dkoA1 ILE 139 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 2dkoA1 THR 140 H -0.09 0.50 -0.03 -0.55 8.28 8.11 2dkoA1 THR 140 HA -0.01 0.08 0.33 -0.75 4.39 4.04 2dkoA1 THR 140 HB -0.31 0.01 -0.01 -0.04 4.32 3.97 2dkoA1 THR 140 HG23 -0.94 0.02 -0.05 -0.04 1.22 0.21 2dkoA1 ASN 141 H -0.11 0.51 -0.35 -0.55 8.53 8.03 2dkoA1 ASN 141 HA -0.06 -0.03 0.30 -0.75 4.76 4.21 2dkoA1 ASN 141 HB2 -0.28 0.15 0.12 -0.04 2.88 2.82 2dkoA1 ASN 141 HB3 -0.22 -0.03 -0.01 -0.04 2.79 2.49 2dkoA1 ASN 141 HD21 -0.10 -0.08 -0.06 -0.04 7.03 6.75 2dkoA1 ASN 141 HD22 -0.16 -0.01 -0.07 -0.04 7.74 7.46 2dkoA1 PHE 142 H -0.08 0.34 -0.44 -0.55 8.34 7.61 2dkoA1 PHE 142 HA -0.18 0.01 0.33 -0.75 4.62 4.03 2dkoA1 PHE 142 HB2 -0.40 0.12 -0.02 -0.04 3.15 2.81 2dkoA1 PHE 142 HB3 -0.60 0.04 -0.02 -0.04 3.06 2.45 2dkoA1 PHE 142 HD2 -0.06 0.09 0.06 -0.04 7.28 7.33 2dkoA1 PHE 142 HE2 -0.03 -0.09 -0.03 -0.04 7.38 7.19 2dkoA1 PHE 142 HZ -0.02 -0.10 -0.03 -0.04 7.32 7.13 2dkoA1 PHE 143 H 0.20 0.44 -0.50 -0.55 8.34 7.94 2dkoA1 PHE 143 HA -0.03 0.18 0.62 -0.75 4.62 4.64 2dkoA1 PHE 143 HB2 0.16 0.05 0.03 -0.04 3.15 3.36 2dkoA1 PHE 143 HB3 0.02 -0.01 0.07 -0.04 3.06 3.10 2dkoA1 PHE 143 HD2 -0.11 0.07 -0.05 -0.04 7.28 7.15 2dkoA1 PHE 143 HE2 -0.35 -0.01 -0.14 -0.04 7.38 6.83 2dkoA1 PHE 143 HZ -0.15 -0.06 -0.07 -0.04 7.32 6.99 2dkoA1 ARG 144 H 0.03 0.40 -0.23 -0.55 8.46 8.11 2dkoA1 ARG 144 HA 0.05 0.03 0.36 -0.75 4.34 4.02 2dkoA1 ARG 144 HB2 -0.02 0.15 0.07 -0.04 1.90 2.06 2dkoA1 ARG 144 HB3 -0.00 -0.20 -0.03 -0.04 1.80 1.52 2dkoA1 ARG 144 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.63 2dkoA1 ARG 144 HG3 -0.01 0.04 0.08 -0.04 1.67 1.74 2dkoA1 ARG 144 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.10 2dkoA1 ARG 144 HD3 -0.06 0.16 0.07 -0.04 3.22 3.35 2dkoA1 GLY 145 H 0.03 0.11 0.17 -0.55 8.43 8.19 2dkoA1 GLY 145 HA2 0.03 0.20 0.22 -0.51 4.01 3.95 2dkoA1 GLY 145 HA3 0.03 0.00 0.34 -0.51 4.01 3.87 2dkoA1 ASP 146 H 0.00 -0.00 -0.28 -0.55 8.40 7.57 2dkoA1 ASP 146 HA 0.00 0.18 0.73 -0.75 4.63 4.79 2dkoA1 ASP 146 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 2dkoA1 ASP 146 HB3 0.00 -0.02 0.04 -0.04 2.70 2.67 2dkoA1 ARG 147 H -0.01 0.33 -0.32 -0.55 8.46 7.91 2dkoA1 ARG 147 HA -0.02 0.13 0.81 -0.75 4.34 4.51 2dkoA1 ARG 147 HB2 -0.04 0.09 -0.07 -0.04 1.90 1.84 2dkoA1 ARG 147 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 2dkoA1 ARG 147 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.46 2dkoA1 ARG 147 HG3 -0.03 -0.17 -0.15 -0.04 1.67 1.28 2dkoA1 ARG 147 HD2 -0.09 0.25 -0.04 -0.04 3.22 3.29 2dkoA1 ARG 147 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2dkoA1 CYS 148 H -0.02 0.46 -0.20 -0.55 8.50 8.20 2dkoA1 CYS 148 HA -0.05 0.22 0.83 -0.75 4.58 4.82 2dkoA1 CYS 148 HB2 -0.18 0.26 0.14 -0.04 2.97 3.15 2dkoA1 CYS 148 HB3 -0.04 0.02 0.13 -0.04 2.97 3.04 2dkoA1 ARG 149 H -0.01 0.23 -0.08 -0.55 8.46 8.05 2dkoA1 ARG 149 HA 0.01 0.20 0.28 -0.75 4.34 4.07 2dkoA1 ARG 149 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 2dkoA1 ARG 149 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 2dkoA1 ARG 149 HG2 -0.00 0.03 -0.14 -0.04 1.67 1.51 2dkoA1 ARG 149 HG3 0.00 -0.03 0.00 -0.04 1.67 1.61 2dkoA1 ARG 149 HD2 0.01 0.20 0.07 -0.04 3.22 3.46 2dkoA1 ARG 149 HD3 0.00 0.01 0.04 -0.04 3.22 3.24 2dkoA1 SER 150 H 0.02 0.13 -0.18 -0.55 8.46 7.89 2dkoA1 SER 150 HA 0.02 0.16 0.52 -0.75 4.49 4.43 2dkoA1 SER 150 HB2 0.06 -0.05 -0.04 -0.04 3.95 3.87 2dkoA1 SER 150 HB3 0.04 -0.00 0.09 -0.04 3.93 4.01 2dkoA1 LEU 151 H -0.02 0.33 -0.47 -0.55 8.37 7.67 2dkoA1 LEU 151 HA -0.06 0.26 0.71 -0.75 4.35 4.51 2dkoA1 LEU 151 HB2 -0.07 0.08 0.00 -0.04 1.64 1.62 2dkoA1 LEU 151 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 2dkoA1 LEU 151 HG -0.38 -0.11 -0.30 -0.04 1.64 0.82 2dkoA1 LEU 151 HD13 -0.46 -0.02 -0.09 -0.04 0.93 0.33 2dkoA1 LEU 151 HD23 -0.11 0.05 -0.17 -0.04 0.89 0.61 2dkoA1 THR 152 H 0.01 0.25 -0.12 -0.55 8.28 7.86 2dkoA1 THR 152 HA 0.03 -0.06 0.47 -0.75 4.39 4.07 2dkoA1 THR 152 HB 0.03 0.02 0.14 -0.04 4.32 4.47 2dkoA1 THR 152 HG23 0.03 -0.06 0.02 -0.04 1.22 1.18 2dkoA1 GLY 153 H 0.06 0.05 0.23 -0.55 8.43 8.22 2dkoA1 GLY 153 HA2 0.13 -0.09 0.37 -0.51 4.01 3.90 2dkoA1 GLY 153 HA3 0.10 0.08 0.52 -0.51 4.01 4.19 2dkoA1 LYS 154 H 0.02 0.55 -0.24 -0.55 8.42 8.19 2dkoA1 LYS 154 HA -0.06 0.13 0.89 -0.75 4.32 4.52 2dkoA1 LYS 154 HB2 -0.06 -0.00 -0.02 -0.04 1.87 1.75 2dkoA1 LYS 154 HB3 -0.09 0.20 0.04 -0.04 1.79 1.90 2dkoA1 LYS 154 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 2dkoA1 LYS 154 HG3 -0.01 0.01 -0.38 -0.04 1.46 1.04 2dkoA1 LYS 154 HD2 -0.12 -0.05 -0.00 -0.04 1.69 1.48 2dkoA1 LYS 154 HD3 -0.25 0.12 -0.08 -0.04 1.68 1.43 2dkoA1 LYS 154 HE2 -0.66 -0.13 0.02 -0.04 2.99 2.17 2dkoA1 LYS 154 HE3 -0.12 -0.11 -0.06 -0.04 2.99 2.66 2dkoA1 PRO 155 HA -0.24 -0.03 0.48 -0.51 4.44 4.15 2dkoA1 PRO 155 HB2 -0.22 -0.02 -0.03 -0.04 2.28 1.97 2dkoA1 PRO 155 HB3 -0.74 -0.02 0.08 -0.04 2.02 1.30 2dkoA1 PRO 155 HG2 -0.19 0.01 0.13 -0.04 2.03 1.94 2dkoA1 PRO 155 HG3 -0.53 -0.03 0.08 -0.04 2.03 1.52 2dkoA1 PRO 155 HD2 -0.21 0.52 0.41 -0.04 3.68 4.35 2dkoA1 PRO 155 HD3 -0.80 0.08 0.27 -0.04 3.65 3.16 2dkoA1 LYS 156 H -0.02 0.15 0.19 -0.55 8.42 8.18 2dkoA1 LYS 156 HA -0.01 0.19 0.83 -0.75 4.32 4.58 2dkoA1 LYS 156 HB2 0.15 -0.07 0.18 -0.04 1.87 2.08 2dkoA1 LYS 156 HB3 0.22 -0.05 -0.00 -0.04 1.79 1.91 2dkoA1 LYS 156 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.38 2dkoA1 LYS 156 HG3 0.02 0.19 -0.32 -0.04 1.46 1.32 2dkoA1 LYS 156 HD2 0.20 -0.10 -0.02 -0.04 1.69 1.73 2dkoA1 LYS 156 HD3 0.10 0.07 -0.03 -0.04 1.68 1.78 2dkoA1 LYS 156 HE2 0.08 -0.12 0.05 -0.04 2.99 2.96 2dkoA1 LYS 156 HE3 0.09 -0.10 -0.00 -0.04 2.99 2.93 2dkoA1 LEU 157 H -0.30 0.82 0.34 -0.55 8.37 8.68 2dkoA1 LEU 157 HA -0.03 0.07 0.75 -0.75 4.35 4.39 2dkoA1 LEU 157 HB2 -0.29 0.00 0.21 -0.04 1.64 1.52 2dkoA1 LEU 157 HB3 -0.12 0.00 -0.02 -0.04 1.64 1.46 2dkoA1 LEU 157 HG -0.11 0.13 -0.17 -0.04 1.64 1.45 2dkoA1 LEU 157 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.77 2dkoA1 LEU 157 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.55 2dkoA1 PHE 158 H 0.15 0.23 0.18 -0.55 8.34 8.36 2dkoA1 PHE 158 HA -0.14 0.32 0.99 -0.75 4.62 5.04 2dkoA1 PHE 158 HB2 -0.03 -0.02 0.13 -0.04 3.15 3.18 2dkoA1 PHE 158 HB3 -0.04 -0.04 -0.06 -0.04 3.06 2.89 2dkoA1 PHE 158 HD2 -0.03 0.02 -0.17 -0.04 7.28 7.06 2dkoA1 PHE 158 HE2 -0.00 0.03 -0.19 -0.04 7.38 7.17 2dkoA1 PHE 158 HZ -0.39 0.07 -0.14 -0.04 7.32 6.81 2dkoA1 ILE 159 H -0.09 0.74 0.37 -0.55 8.25 8.72 2dkoA1 ILE 159 HA 0.01 0.13 0.81 -0.75 4.18 4.37 2dkoA1 ILE 159 HB -0.11 -0.03 0.13 -0.04 1.89 1.84 2dkoA1 ILE 159 HG12 -0.02 0.04 -0.12 -0.04 1.49 1.35 2dkoA1 ILE 159 HG13 -0.12 -0.04 -0.35 -0.04 1.21 0.67 2dkoA1 ILE 159 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2dkoA1 ILE 159 HD13 -0.06 0.00 -0.13 -0.04 0.88 0.66 2dkoA1 ILE 160 H 0.02 0.24 0.10 -0.55 8.25 8.06 2dkoA1 ILE 160 HA 0.03 0.21 0.97 -0.75 4.18 4.64 2dkoA1 ILE 160 HB 0.04 0.00 0.09 -0.04 1.89 1.97 2dkoA1 ILE 160 HG12 0.08 0.03 -0.29 -0.04 1.49 1.27 2dkoA1 ILE 160 HG13 0.09 -0.05 -0.65 -0.04 1.21 0.56 2dkoA1 ILE 160 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 2dkoA1 ILE 160 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 2dkoA1 GLN 161 H 0.02 0.65 0.30 -0.55 8.47 8.89 2dkoA1 GLN 161 HA 0.02 0.10 0.87 -0.75 4.36 4.60 2dkoA1 GLN 161 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 2dkoA1 GLN 161 HB3 0.01 0.01 0.30 -0.04 2.02 2.30 2dkoA1 GLN 161 HG2 0.00 -0.04 0.02 -0.04 2.40 2.33 2dkoA1 GLN 161 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.27 2dkoA1 GLN 161 HE21 0.01 0.00 -0.07 -0.04 6.97 6.86 2dkoA1 GLN 161 HE22 -0.00 -0.02 -0.15 -0.04 7.69 7.47 2dkoA1 ALA 162 H 0.03 0.38 0.08 -0.55 8.40 8.34 2dkoA1 ALA 162 HA 0.03 0.21 0.58 -0.75 4.34 4.41 2dkoA1 ALA 162 HB3 0.07 -0.01 -0.24 -0.04 1.41 1.19 2dkoA1 CYS 163 H 0.06 0.06 0.18 -0.55 8.50 8.26 2dkoA1 CYS 163 HA 0.03 0.07 0.61 -0.75 4.58 4.55 2dkoA1 CYS 163 HB2 0.07 0.15 0.18 -0.04 2.97 3.32 2dkoA1 CYS 163 HB3 0.04 0.06 0.18 -0.04 2.97 3.21 2dkoA1 ARG 164 H 0.03 0.18 0.14 -0.55 8.46 8.25 2dkoA1 ARG 164 HA 0.03 0.15 0.36 -0.75 4.34 4.13 2dkoA1 ARG 164 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 2dkoA1 ARG 164 HB3 0.02 -0.06 0.17 -0.04 1.80 1.89 2dkoA1 ARG 164 HG2 0.02 0.04 -0.19 -0.04 1.67 1.50 2dkoA1 ARG 164 HG3 0.02 0.12 -0.28 -0.04 1.67 1.50 2dkoA1 ARG 164 HD2 0.02 0.07 -0.02 -0.04 3.22 3.25 2dkoA1 ARG 164 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2dkoA1 GLY 165 H 0.03 0.30 0.00 -0.55 8.43 8.22 2dkoA1 GLY 165 HA2 0.02 0.05 0.43 -0.51 4.01 4.00 2dkoA1 GLY 165 HA3 0.01 0.12 0.53 -0.51 4.01 4.17 2dkoA1 THR 166 H 0.01 0.12 0.16 -0.55 8.28 8.02 2dkoA1 THR 166 HA 0.01 0.24 0.89 -0.75 4.39 4.77 2dkoA1 THR 166 HB -0.00 0.00 0.16 -0.04 4.32 4.44 2dkoA1 THR 166 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 2dkoA1 GLU 167 H 0.01 -0.00 -0.00 -0.55 8.60 8.05 2dkoA1 GLU 167 HA 0.00 0.13 0.69 -0.75 4.29 4.36 2dkoA1 GLU 167 HB2 0.01 -0.01 0.01 -0.04 2.09 2.05 2dkoA1 GLU 167 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 2dkoA1 GLU 167 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2dkoA1 GLU 167 HG3 0.01 -0.12 0.05 -0.04 2.34 2.24 2dkoA1 LEU 168 H 0.00 0.21 0.20 -0.55 8.37 8.24 2dkoA1 LEU 168 HA 0.00 0.15 0.83 -0.75 4.35 4.58 2dkoA1 LEU 168 HB2 0.00 -0.02 0.08 -0.04 1.64 1.67 2dkoA1 LEU 168 HB3 0.00 0.04 -0.06 -0.04 1.64 1.58 2dkoA1 LEU 168 HG 0.00 0.07 -0.31 -0.04 1.64 1.36 2dkoA1 LEU 168 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2dkoA1 LEU 168 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 2dkoA1 ASP 169 H 0.00 0.21 0.09 -0.55 8.40 8.16 2dkoA1 ASP 169 HA 0.00 0.10 0.76 -0.75 4.63 4.74 2dkoA1 ASP 169 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2dkoA1 ASP 169 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 2dkoA1 CYS 170 H 0.00 0.18 0.16 -0.55 8.50 8.30 2dkoA1 CYS 170 HA 0.00 0.10 0.41 -0.75 4.58 4.34 2dkoA1 CYS 170 HB2 0.00 0.03 0.10 -0.04 2.97 3.06 2dkoA1 CYS 170 HB3 0.00 -0.02 0.09 -0.04 2.97 2.99 2dkoA1 GLY 171 H 0.00 -0.08 -0.27 -0.55 8.43 7.54 2dkoA1 GLY 171 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 2dkoA1 GLY 171 HA3 0.00 0.12 0.32 -0.51 4.01 3.94 2dkoA1 ILE 172 H 0.00 0.24 0.14 -0.55 8.25 8.08 2dkoA1 ILE 172 HA 0.00 0.10 0.65 -0.75 4.18 4.19 2dkoA1 ILE 172 HB 0.00 0.03 -0.10 -0.04 1.89 1.77 2dkoA1 ILE 172 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 2dkoA1 ILE 172 HG13 0.00 0.27 -0.12 -0.04 1.21 1.32 2dkoA1 ILE 172 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 2dkoA1 ILE 172 HD13 0.00 -0.04 0.08 -0.04 0.88 0.89 2dkoA1 GLU 173 H 0.00 0.12 0.10 -0.55 8.60 8.27 2dkoA1 GLU 173 HA 0.00 0.04 0.37 -0.75 4.29 3.95 2dkoA1 GLU 173 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 2dkoA1 GLU 173 HB3 0.00 -0.01 0.08 -0.04 1.99 2.01 2dkoA1 GLU 173 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2dkoA1 GLU 173 HG3 0.00 0.17 -0.06 -0.04 2.34 2.41 2dkoA1 THR 174 H 0.00 0.11 0.10 -0.55 8.28 7.93 2dkoA1 THR 174 HA 0.00 0.36 0.99 -0.75 4.39 4.99 2dkoA1 THR 174 HB 0.00 0.01 0.08 -0.04 4.32 4.37 2dkoA1 THR 174 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15