============================================================================= 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. HIS 3 0.900 -7.434 10.414 9.549 -99.200 -91.000 TYR 18 0.840 -4.813 -15.860 15.010 -99.200 -91.000 HIS 39 0.900 -0.879 6.948 27.776 -99.200 -91.000 HIS 44 0.900 3.303 -7.045 30.153 -99.200 -91.000 TYR 62 0.840 8.130 -8.565 20.828 -99.200 -91.000 PHE 64 1.000 7.197 -11.212 25.852 -99.200 -91.000 TYR 82 0.840 17.388 -20.143 28.118 -99.200 -91.000 HIS 110 0.900 2.265 -10.260 -0.969 -99.200 -91.000 HIS 114 0.900 6.123 -2.525 -2.273 -99.200 -91.000 PHE 133 1.000 7.128 10.830 19.303 -99.200 -91.000 PHE 144 1.000 3.876 -19.630 26.371 -99.200 -91.000 PHE 149 1.000 3.628 -12.133 23.080 -99.200 -91.000 HIS 152 0.900 0.456 -1.226 23.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkoB1 GLY -3 HA2 0.04 0.13 0.38 -0.51 4.01 4.05 1xkoB1 GLY -3 HA3 0.04 -0.05 0.23 -0.51 4.01 3.72 1xkoB1 SER -2 H 0.03 0.52 0.29 -0.55 8.46 8.76 1xkoB1 SER -2 HA 0.01 0.01 0.69 -0.75 4.49 4.45 1xkoB1 SER -2 HB2 0.01 0.24 -0.04 -0.04 3.95 4.12 1xkoB1 SER -2 HB3 -0.05 0.21 0.12 -0.04 3.93 4.17 1xkoB1 HIS -1 H -0.26 -0.08 0.30 -0.55 8.41 7.83 1xkoB1 HIS -1 HA 0.02 0.20 0.84 -0.75 4.63 4.94 1xkoB1 HIS -1 HB2 0.01 0.00 0.11 -0.04 3.26 3.35 1xkoB1 HIS -1 HB3 0.02 0.07 -0.02 -0.04 3.20 3.22 1xkoB1 HIS -1 HD2 0.01 -0.00 -0.20 -0.04 6.97 6.73 1xkoB1 HIS -1 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1xkoB1 MET 0 H -0.45 -0.10 0.26 -0.55 8.47 7.63 1xkoB1 MET 0 HA -0.09 0.21 0.70 -0.75 4.52 4.60 1xkoB1 MET 0 HB2 -0.20 0.09 -0.08 -0.04 2.15 1.91 1xkoB1 MET 0 HB3 -0.57 -0.04 0.02 -0.04 2.03 1.39 1xkoB1 MET 0 HG2 -0.08 -0.16 -0.05 -0.04 2.63 2.29 1xkoB1 MET 0 HG3 -0.04 0.07 0.02 -0.04 2.56 2.56 1xkoB1 MET 0 HE3 -0.08 -0.03 -0.13 -0.04 2.10 1.82 1xkoB1 MET 1 H -0.06 0.24 0.04 -0.55 8.47 8.14 1xkoB1 MET 1 HA -0.05 0.06 0.76 -0.75 4.52 4.54 1xkoB1 MET 1 HB2 -0.02 0.03 -0.29 -0.04 2.15 1.82 1xkoB1 MET 1 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 1xkoB1 MET 1 HG2 -0.01 -0.01 -0.11 -0.04 2.63 2.46 1xkoB1 MET 1 HG3 -0.01 0.03 -0.06 -0.04 2.56 2.48 1xkoB1 MET 1 HE3 -0.00 -0.01 -0.21 -0.04 2.10 1.83 1xkoB1 ASP 2 H -0.03 0.24 0.09 -0.55 8.40 8.15 1xkoB1 ASP 2 HA -0.02 0.03 0.36 -0.75 4.63 4.25 1xkoB1 ASP 2 HB2 -0.01 0.24 0.15 -0.04 2.71 3.05 1xkoB1 ASP 2 HB3 -0.01 0.00 0.12 -0.04 2.70 2.77 1xkoB1 ALA 3 H -0.00 0.18 0.21 -0.55 8.40 8.23 1xkoB1 ALA 3 HA -0.00 0.14 0.52 -0.75 4.34 4.25 1xkoB1 ALA 3 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1xkoB1 ARG 4 H -0.00 0.11 -0.08 -0.55 8.46 7.94 1xkoB1 ARG 4 HA -0.00 0.09 0.39 -0.75 4.34 4.06 1xkoB1 ARG 4 HB2 0.00 -0.03 0.07 -0.04 1.90 1.90 1xkoB1 ARG 4 HB3 0.00 0.09 -0.03 -0.04 1.80 1.82 1xkoB1 ARG 4 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 1xkoB1 ARG 4 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 1xkoB1 ARG 4 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1xkoB1 ARG 4 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 1xkoB1 ILE 5 H -0.00 0.14 -0.48 -0.55 8.25 7.36 1xkoB1 ILE 5 HA -0.01 0.10 0.36 -0.75 4.18 3.88 1xkoB1 ILE 5 HB -0.01 0.18 -0.02 -0.04 1.89 2.00 1xkoB1 ILE 5 HG12 0.00 0.04 -0.06 -0.04 1.49 1.44 1xkoB1 ILE 5 HG13 -0.00 -0.12 -0.03 -0.04 1.21 1.01 1xkoB1 ILE 5 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 1xkoB1 ILE 5 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 1xkoB1 VAL 6 H -0.01 0.33 -0.16 -0.55 8.24 7.85 1xkoB1 VAL 6 HA -0.01 0.06 0.39 -0.75 4.13 3.81 1xkoB1 VAL 6 HB -0.01 0.07 0.18 -0.04 2.12 2.32 1xkoB1 VAL 6 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1xkoB1 VAL 6 HG23 -0.01 0.06 0.01 -0.04 0.95 0.97 1xkoB1 ASN 7 H -0.01 0.67 -0.03 -0.55 8.53 8.62 1xkoB1 ASN 7 HA -0.00 0.01 0.42 -0.75 4.76 4.44 1xkoB1 ASN 7 HB2 -0.00 0.07 0.09 -0.04 2.88 2.99 1xkoB1 ASN 7 HB3 0.00 -0.02 0.05 -0.04 2.79 2.79 1xkoB1 ASN 7 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.87 1xkoB1 ASN 7 HD22 -0.00 -0.05 -0.18 -0.04 7.74 7.46 1xkoB1 ALA 8 H -0.01 0.38 -0.43 -0.55 8.40 7.79 1xkoB1 ALA 8 HA -0.03 0.04 0.50 -0.75 4.34 4.10 1xkoB1 ALA 8 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1xkoB1 LEU 9 H -0.02 0.36 -0.34 -0.55 8.37 7.82 1xkoB1 LEU 9 HA -0.03 0.04 0.46 -0.75 4.35 4.07 1xkoB1 LEU 9 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 1xkoB1 LEU 9 HB3 -0.03 0.16 0.25 -0.04 1.64 1.99 1xkoB1 LEU 9 HG -0.05 -0.04 -0.28 -0.04 1.64 1.23 1xkoB1 LEU 9 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1xkoB1 LEU 9 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 1xkoB1 ILE 10 H -0.04 0.77 0.09 -0.55 8.25 8.52 1xkoB1 ILE 10 HA -0.15 -0.01 0.29 -0.75 4.18 3.56 1xkoB1 ILE 10 HB -0.01 0.04 0.11 -0.04 1.89 1.99 1xkoB1 ILE 10 HG12 -0.08 -0.04 0.03 -0.04 1.49 1.35 1xkoB1 ILE 10 HG13 -0.04 0.21 0.06 -0.04 1.21 1.39 1xkoB1 ILE 10 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1xkoB1 ILE 10 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1xkoB1 GLY 11 H -0.01 0.53 -0.32 -0.55 8.43 8.08 1xkoB1 GLY 11 HA2 0.14 -0.01 0.44 -0.51 4.01 4.06 1xkoB1 GLY 11 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 1xkoB1 SER 12 H -0.04 0.49 -0.32 -0.55 8.46 8.04 1xkoB1 SER 12 HA -0.03 -0.03 0.35 -0.75 4.49 4.01 1xkoB1 SER 12 HB2 -0.05 0.16 0.14 -0.04 3.95 4.15 1xkoB1 SER 12 HB3 -0.05 -0.04 0.09 -0.04 3.93 3.90 1xkoB1 VAL 13 H -0.12 0.39 -0.43 -0.55 8.24 7.53 1xkoB1 VAL 13 HA -0.16 0.00 0.50 -0.75 4.13 3.72 1xkoB1 VAL 13 HB -0.35 0.18 0.14 -0.04 2.12 2.05 1xkoB1 VAL 13 HG13 -0.34 -0.03 -0.16 -0.04 0.97 0.40 1xkoB1 VAL 13 HG23 -0.15 0.06 -0.10 -0.04 0.95 0.72 1xkoB1 TYR 14 H -0.19 0.45 -0.01 -0.55 8.29 7.99 1xkoB1 TYR 14 HA -0.11 0.03 0.42 -0.75 4.56 4.14 1xkoB1 TYR 14 HB2 -0.06 0.09 0.24 -0.04 3.06 3.28 1xkoB1 TYR 14 HB3 -0.07 -0.01 0.03 -0.04 2.98 2.89 1xkoB1 TYR 14 HD2 -0.07 0.02 0.04 -0.04 7.15 7.09 1xkoB1 TYR 14 HE2 -0.06 0.11 -0.02 -0.04 6.85 6.84 1xkoB1 GLU 15 H 0.07 0.49 0.01 -0.55 8.60 8.62 1xkoB1 GLU 15 HA 0.00 -0.01 0.28 -0.75 4.29 3.82 1xkoB1 GLU 15 HB2 -0.01 0.07 0.06 -0.04 2.09 2.16 1xkoB1 GLU 15 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.89 1xkoB1 GLU 15 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1xkoB1 GLU 15 HG3 0.02 0.12 0.07 -0.04 2.34 2.51 1xkoB1 THR 16 H -0.05 0.37 -0.52 -0.55 8.28 7.53 1xkoB1 THR 16 HA -0.05 0.05 0.61 -0.75 4.39 4.25 1xkoB1 THR 16 HB -0.10 0.07 0.20 -0.04 4.32 4.45 1xkoB1 THR 16 HG23 -0.07 -0.05 -0.10 -0.04 1.22 0.96 1xkoB1 ILE 17 H -0.15 0.63 0.15 -0.55 8.25 8.34 1xkoB1 ILE 17 HA -0.14 -0.02 0.41 -0.75 4.18 3.68 1xkoB1 ILE 17 HB -0.31 -0.09 0.09 -0.04 1.89 1.54 1xkoB1 ILE 17 HG12 -0.30 -0.12 -0.01 -0.04 1.49 1.02 1xkoB1 ILE 17 HG13 -0.17 0.23 -0.10 -0.04 1.21 1.13 1xkoB1 ILE 17 HG23 -0.37 0.08 0.07 -0.04 0.93 0.68 1xkoB1 ILE 17 HD13 -0.31 -0.07 -0.10 -0.04 0.88 0.36 1xkoB1 ARG 18 H -0.06 0.49 -0.40 -0.55 8.46 7.93 1xkoB1 ARG 18 HA -0.06 0.03 0.18 -0.75 4.34 3.74 1xkoB1 ARG 18 HB2 -0.01 0.19 0.05 -0.04 1.90 2.09 1xkoB1 ARG 18 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 1xkoB1 ARG 18 HG2 -0.03 -0.06 -0.25 -0.04 1.67 1.29 1xkoB1 ARG 18 HG3 -0.03 -0.04 -0.11 -0.04 1.67 1.45 1xkoB1 ARG 18 HD2 -0.03 0.02 -0.43 -0.04 3.22 2.75 1xkoB1 ARG 18 HD3 -0.03 -0.03 -0.15 -0.04 3.22 2.97 1xkoB1 ASP 19 H -0.03 0.53 0.01 -0.55 8.40 8.36 1xkoB1 ASP 19 HA -0.02 0.03 0.35 -0.75 4.63 4.24 1xkoB1 ASP 19 HB2 -0.02 0.10 0.18 -0.04 2.71 2.93 1xkoB1 ASP 19 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.65 1xkoB1 VAL 20 H -0.04 0.53 -0.15 -0.55 8.24 8.03 1xkoB1 VAL 20 HA -0.01 0.14 0.75 -0.75 4.13 4.25 1xkoB1 VAL 20 HB -0.04 0.00 0.03 -0.04 2.12 2.07 1xkoB1 VAL 20 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 1xkoB1 VAL 20 HG23 -0.02 0.00 0.00 -0.04 0.95 0.89 1xkoB1 LEU 21 H -0.05 0.44 -0.06 -0.55 8.37 8.15 1xkoB1 LEU 21 HA 0.01 0.20 0.83 -0.75 4.35 4.64 1xkoB1 LEU 21 HB2 -0.13 0.30 0.19 -0.04 1.64 1.96 1xkoB1 LEU 21 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.48 1xkoB1 LEU 21 HG -0.06 -0.05 -0.09 -0.04 1.64 1.40 1xkoB1 LEU 21 HD13 -0.17 -0.04 -0.03 -0.04 0.93 0.64 1xkoB1 LEU 21 HD23 0.06 0.00 -0.04 -0.04 0.89 0.88 1xkoB1 GLY 22 H -0.03 0.57 0.03 -0.55 8.43 8.45 1xkoB1 GLY 22 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1xkoB1 GLY 22 HA3 0.00 0.06 0.54 -0.51 4.01 4.10 1xkoB1 ILE 23 H -0.07 0.26 -0.13 -0.55 8.25 7.76 1xkoB1 ILE 23 HA -0.04 0.13 0.90 -0.75 4.18 4.42 1xkoB1 ILE 23 HB -0.21 -0.07 -0.15 -0.04 1.89 1.42 1xkoB1 ILE 23 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.32 1xkoB1 ILE 23 HG13 0.01 0.12 -0.78 -0.04 1.21 0.52 1xkoB1 ILE 23 HG23 -0.17 -0.02 -0.37 -0.04 0.93 0.33 1xkoB1 ILE 23 HD13 0.12 -0.02 -0.17 -0.04 0.88 0.77 1xkoB1 GLU 24 H -0.04 0.14 0.07 -0.55 8.60 8.22 1xkoB1 GLU 24 HA -0.02 0.09 0.56 -0.75 4.29 4.17 1xkoB1 GLU 24 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.06 1xkoB1 GLU 24 HB3 -0.03 -0.03 0.17 -0.04 1.99 2.06 1xkoB1 GLU 24 HG2 -0.06 -0.07 0.00 -0.04 2.34 2.17 1xkoB1 GLU 24 HG3 -0.00 0.18 -0.19 -0.04 2.34 2.29 1xkoB1 PRO 25 HA -0.12 0.26 0.56 -0.51 4.44 4.62 1xkoB1 PRO 25 HB2 -0.23 -0.11 -0.10 -0.04 2.28 1.79 1xkoB1 PRO 25 HB3 -0.27 -0.01 0.00 -0.04 2.02 1.70 1xkoB1 PRO 25 HG2 0.03 -0.06 -0.04 -0.04 2.03 1.92 1xkoB1 PRO 25 HG3 -0.18 0.09 -0.09 -0.04 2.03 1.81 1xkoB1 PRO 25 HD2 0.11 0.01 0.29 -0.04 3.68 4.04 1xkoB1 PRO 25 HD3 -0.08 0.32 0.25 -0.04 3.65 4.09 1xkoB1 LYS 26 H -0.08 0.49 0.16 -0.55 8.42 8.43 1xkoB1 LYS 26 HA 0.10 0.15 0.84 -0.75 4.32 4.66 1xkoB1 LYS 26 HB2 0.01 0.08 -0.04 -0.04 1.87 1.87 1xkoB1 LYS 26 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.83 1xkoB1 LYS 26 HG2 0.02 0.18 -0.03 -0.04 1.46 1.59 1xkoB1 LYS 26 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1xkoB1 LYS 26 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1xkoB1 LYS 26 HD3 -0.00 -0.10 0.04 -0.04 1.68 1.58 1xkoB1 LYS 26 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.85 1xkoB1 LYS 26 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 1xkoB1 THR 27 H -0.08 0.15 -0.04 -0.55 8.28 7.75 1xkoB1 THR 27 HA -0.15 -0.01 0.51 -0.75 4.39 3.99 1xkoB1 THR 27 HB -0.17 -0.01 0.09 -0.04 4.32 4.19 1xkoB1 THR 27 HG23 -0.11 0.08 -0.02 -0.04 1.22 1.13 1xkoB1 GLY 28 H -0.06 0.39 0.22 -0.55 8.43 8.44 1xkoB1 GLY 28 HA2 -0.01 0.16 0.82 -0.51 4.01 4.47 1xkoB1 GLY 28 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 1xkoB1 LYS 29 H -0.01 0.12 0.16 -0.55 8.42 8.14 1xkoB1 LYS 29 HA -0.01 0.16 0.76 -0.75 4.32 4.48 1xkoB1 LYS 29 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1xkoB1 LYS 29 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 1xkoB1 LYS 29 HG2 0.00 0.17 -0.04 -0.04 1.46 1.55 1xkoB1 LYS 29 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1xkoB1 LYS 29 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1xkoB1 LYS 29 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1xkoB1 LYS 29 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1xkoB1 LYS 29 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1xkoB1 PRO 30 HA -0.02 0.28 0.65 -0.51 4.44 4.84 1xkoB1 PRO 30 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.22 1xkoB1 PRO 30 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1xkoB1 PRO 30 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1xkoB1 PRO 30 HG3 -0.03 0.05 0.04 -0.04 2.03 2.06 1xkoB1 PRO 30 HD2 -0.01 0.05 0.22 -0.04 3.68 3.91 1xkoB1 PRO 30 HD3 -0.01 0.25 0.32 -0.04 3.65 4.17 1xkoB1 SER 31 H -0.01 0.50 0.39 -0.55 8.46 8.80 1xkoB1 SER 31 HA 0.01 0.06 0.68 -0.75 4.49 4.48 1xkoB1 SER 31 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 1xkoB1 SER 31 HB3 0.00 0.11 -0.17 -0.04 3.93 3.83 1xkoB1 THR 32 H 0.01 0.14 0.19 -0.55 8.28 8.08 1xkoB1 THR 32 HA 0.03 0.20 0.83 -0.75 4.39 4.70 1xkoB1 THR 32 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1xkoB1 THR 32 HG23 0.03 0.04 -0.06 -0.04 1.22 1.19 1xkoB1 VAL 33 H 0.04 0.60 0.29 -0.55 8.24 8.62 1xkoB1 VAL 33 HA 0.02 0.15 0.96 -0.75 4.13 4.51 1xkoB1 VAL 33 HB 0.04 0.02 -0.14 -0.04 2.12 1.99 1xkoB1 VAL 33 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 1xkoB1 VAL 33 HG23 -0.05 -0.07 0.11 -0.04 0.95 0.90 1xkoB1 SER 34 H 0.04 0.13 0.16 -0.55 8.46 8.24 1xkoB1 SER 34 HA 0.05 0.10 0.53 -0.75 4.49 4.42 1xkoB1 SER 34 HB2 0.08 0.02 0.09 -0.04 3.95 4.10 1xkoB1 SER 34 HB3 0.07 -0.00 0.12 -0.04 3.93 4.08 1xkoB1 HIS 35 H -0.03 0.19 -0.10 -0.55 8.41 7.93 1xkoB1 HIS 35 HA -0.09 0.13 0.33 -0.75 4.63 4.24 1xkoB1 HIS 35 HB2 -0.11 -0.02 0.15 -0.04 3.26 3.25 1xkoB1 HIS 35 HB3 -0.08 0.20 -0.05 -0.04 3.20 3.22 1xkoB1 HIS 35 HD2 -0.07 0.09 -0.13 -0.04 6.97 6.82 1xkoB1 HIS 35 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 1xkoB1 ILE 36 H -0.09 0.22 0.11 -0.55 8.25 7.94 1xkoB1 ILE 36 HA -0.43 0.09 0.64 -0.75 4.18 3.73 1xkoB1 ILE 36 HB -0.20 0.13 0.11 -0.04 1.89 1.89 1xkoB1 ILE 36 HG12 -0.90 0.02 -0.16 -0.04 1.49 0.41 1xkoB1 ILE 36 HG13 -0.26 -0.04 -0.15 -0.04 1.21 0.72 1xkoB1 ILE 36 HG23 -0.36 -0.02 -0.32 -0.04 0.93 0.19 1xkoB1 ILE 36 HD13 -0.16 -0.00 -0.20 -0.04 0.88 0.48 1xkoB1 GLU 37 H -0.20 0.21 0.07 -0.55 8.60 8.13 1xkoB1 GLU 37 HA -0.13 0.17 0.84 -0.75 4.29 4.42 1xkoB1 GLU 37 HB2 -0.13 -0.02 0.13 -0.04 2.09 2.03 1xkoB1 GLU 37 HB3 -0.09 0.03 -0.04 -0.04 1.99 1.85 1xkoB1 GLU 37 HG2 -0.59 -0.02 -0.34 -0.04 2.34 1.35 1xkoB1 GLU 37 HG3 -0.21 -0.02 -0.07 -0.04 2.34 2.01 1xkoB1 ILE 38 H -0.07 0.25 -0.01 -0.55 8.25 7.88 1xkoB1 ILE 38 HA -0.03 0.13 0.77 -0.75 4.18 4.29 1xkoB1 ILE 38 HB -0.05 0.03 -0.09 -0.04 1.89 1.74 1xkoB1 ILE 38 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 1xkoB1 ILE 38 HG13 -0.03 -0.06 -0.29 -0.04 1.21 0.79 1xkoB1 ILE 38 HG23 -0.03 -0.03 -0.27 -0.04 0.93 0.56 1xkoB1 ILE 38 HD13 -0.05 0.01 -0.23 -0.04 0.88 0.57 1xkoB1 PRO 39 HA -0.13 0.16 0.65 -0.51 4.44 4.62 1xkoB1 PRO 39 HB2 -0.51 -0.05 -0.01 -0.04 2.28 1.67 1xkoB1 PRO 39 HB3 -0.17 0.02 0.07 -0.04 2.02 1.90 1xkoB1 PRO 39 HG2 -0.24 0.03 0.04 -0.04 2.03 1.82 1xkoB1 PRO 39 HG3 -0.14 0.08 -0.08 -0.04 2.03 1.85 1xkoB1 PRO 39 HD2 -0.60 -0.03 0.21 -0.04 3.68 3.21 1xkoB1 PRO 39 HD3 -0.11 0.40 0.35 -0.04 3.65 4.25 1xkoB1 HIS 40 H -0.43 0.05 -0.01 -0.55 8.41 7.48 1xkoB1 HIS 40 HA -0.01 0.03 0.39 -0.75 4.63 4.28 1xkoB1 HIS 40 HB2 -0.09 0.15 -0.03 -0.04 3.26 3.26 1xkoB1 HIS 40 HB3 -0.04 0.07 -0.28 -0.04 3.20 2.91 1xkoB1 HIS 40 HD2 0.04 -0.08 -0.07 -0.04 6.97 6.81 1xkoB1 HIS 40 HE1 0.04 0.05 -0.09 -0.04 7.75 7.71 1xkoB1 SER 41 H 0.09 0.01 0.23 -0.55 8.46 8.25 1xkoB1 SER 41 HA -0.00 0.45 0.98 -0.75 4.49 5.16 1xkoB1 SER 41 HB2 0.01 -0.03 0.25 -0.04 3.95 4.14 1xkoB1 SER 41 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 1xkoB1 LEU 42 H -0.04 0.15 0.16 -0.55 8.37 8.10 1xkoB1 LEU 42 HA -0.11 0.31 1.10 -0.75 4.35 4.89 1xkoB1 LEU 42 HB2 -0.14 0.19 0.14 -0.04 1.64 1.79 1xkoB1 LEU 42 HB3 -0.33 -0.02 -0.05 -0.04 1.64 1.20 1xkoB1 LEU 42 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 1xkoB1 LEU 42 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.90 1xkoB1 LEU 42 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.78 1xkoB1 VAL 43 H -0.21 0.45 0.29 -0.55 8.24 8.22 1xkoB1 VAL 43 HA -0.39 0.22 0.86 -0.75 4.13 4.07 1xkoB1 VAL 43 HB -0.14 0.04 -0.29 -0.04 2.12 1.69 1xkoB1 VAL 43 HG13 -0.11 0.04 -0.07 -0.04 0.97 0.80 1xkoB1 VAL 43 HG23 -0.15 -0.01 -0.19 -0.04 0.95 0.57 1xkoB1 THR 44 H -0.61 0.68 0.38 -0.55 8.28 8.17 1xkoB1 THR 44 HA -0.26 0.28 1.16 -0.75 4.39 4.81 1xkoB1 THR 44 HB -1.72 -0.04 0.12 -0.04 4.32 2.64 1xkoB1 THR 44 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1xkoB1 VAL 45 H -0.10 0.63 0.33 -0.55 8.24 8.55 1xkoB1 VAL 45 HA -0.04 0.24 1.11 -0.75 4.13 4.69 1xkoB1 VAL 45 HB -0.03 0.02 0.16 -0.04 2.12 2.22 1xkoB1 VAL 45 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 1xkoB1 VAL 45 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 1xkoB1 ILE 46 H 0.04 0.59 0.31 -0.55 8.25 8.64 1xkoB1 ILE 46 HA 0.04 0.22 0.87 -0.75 4.18 4.55 1xkoB1 ILE 46 HB 0.09 -0.03 0.14 -0.04 1.89 2.05 1xkoB1 ILE 46 HG12 0.07 0.09 -0.18 -0.04 1.49 1.43 1xkoB1 ILE 46 HG13 0.12 -0.13 -0.45 -0.04 1.21 0.71 1xkoB1 ILE 46 HG23 0.05 0.10 -0.13 -0.04 0.93 0.90 1xkoB1 ILE 46 HD13 0.12 -0.01 -0.30 -0.04 0.88 0.65 1xkoB1 GLY 47 H 0.03 0.18 0.10 -0.55 8.43 8.19 1xkoB1 GLY 47 HA2 0.03 0.13 0.71 -0.51 4.01 4.38 1xkoB1 GLY 47 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1xkoB1 ILE 48 H 0.03 0.71 0.43 -0.55 8.25 8.88 1xkoB1 ILE 48 HA 0.03 0.36 1.06 -0.75 4.18 4.88 1xkoB1 ILE 48 HB 0.03 -0.10 -0.20 -0.04 1.89 1.58 1xkoB1 ILE 48 HG12 0.03 0.06 -0.23 -0.04 1.49 1.31 1xkoB1 ILE 48 HG13 0.04 -0.05 -0.49 -0.04 1.21 0.66 1xkoB1 ILE 48 HG23 0.03 0.05 -0.09 -0.04 0.93 0.87 1xkoB1 ILE 48 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.57 1xkoB1 THR 49 H 0.03 0.36 0.35 -0.55 8.28 8.46 1xkoB1 THR 49 HA 0.02 0.23 1.06 -0.75 4.39 4.95 1xkoB1 THR 49 HB 0.02 -0.10 0.19 -0.04 4.32 4.39 1xkoB1 THR 49 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1xkoB1 GLY 50 H 0.02 0.11 0.11 -0.55 8.43 8.12 1xkoB1 GLY 50 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 1xkoB1 GLY 50 HA3 0.03 0.06 0.53 -0.51 4.01 4.13 1xkoB1 GLY 51 H 0.06 0.78 0.50 -0.55 8.43 9.23 1xkoB1 GLY 51 HA2 0.05 -0.03 0.45 -0.51 4.01 3.97 1xkoB1 GLY 51 HA3 0.06 -0.07 0.20 -0.51 4.01 3.69 1xkoB1 ILE 52 H 0.03 0.21 -0.27 -0.55 8.25 7.67 1xkoB1 ILE 52 HA 0.02 0.22 0.82 -0.75 4.18 4.48 1xkoB1 ILE 52 HB 0.02 0.02 -0.02 -0.04 1.89 1.87 1xkoB1 ILE 52 HG12 0.02 -0.02 -0.21 -0.04 1.49 1.24 1xkoB1 ILE 52 HG13 0.03 -0.04 -0.35 -0.04 1.21 0.81 1xkoB1 ILE 52 HG23 0.02 0.02 -0.24 -0.04 0.93 0.68 1xkoB1 ILE 52 HD13 0.03 -0.02 -0.42 -0.04 0.88 0.43 1xkoB1 GLU 53 H 0.02 0.69 0.18 -0.55 8.60 8.94 1xkoB1 GLU 53 HA 0.03 0.34 0.94 -0.75 4.29 4.83 1xkoB1 GLU 53 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 1xkoB1 GLU 53 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 1xkoB1 GLU 53 HG2 0.02 0.04 0.11 -0.04 2.34 2.46 1xkoB1 GLU 53 HG3 0.02 0.00 -0.08 -0.04 2.34 2.24 1xkoB1 GLY 54 H 0.03 0.68 0.29 -0.55 8.43 8.88 1xkoB1 GLY 54 HA2 0.06 -0.06 0.29 -0.51 4.01 3.79 1xkoB1 GLY 54 HA3 0.05 0.43 0.69 -0.51 4.01 4.66 1xkoB1 SER 55 H 0.05 0.46 0.37 -0.55 8.46 8.79 1xkoB1 SER 55 HA 0.04 0.19 0.80 -0.75 4.49 4.77 1xkoB1 SER 55 HB2 0.04 0.07 0.05 -0.04 3.95 4.06 1xkoB1 SER 55 HB3 0.04 -0.02 -0.21 -0.04 3.93 3.71 1xkoB1 LEU 56 H 0.06 0.61 0.36 -0.55 8.37 8.85 1xkoB1 LEU 56 HA 0.07 0.20 0.94 -0.75 4.35 4.81 1xkoB1 LEU 56 HB2 0.05 0.01 -0.04 -0.04 1.64 1.63 1xkoB1 LEU 56 HB3 0.08 -0.01 0.14 -0.04 1.64 1.81 1xkoB1 LEU 56 HG 0.12 0.05 -0.05 -0.04 1.64 1.72 1xkoB1 LEU 56 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1xkoB1 LEU 56 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.80 1xkoB1 ILE 57 H 0.12 0.87 0.38 -0.55 8.25 9.07 1xkoB1 ILE 57 HA 0.04 0.39 1.17 -0.75 4.18 5.02 1xkoB1 ILE 57 HB 0.08 -0.06 0.03 -0.04 1.89 1.89 1xkoB1 ILE 57 HG12 -0.02 0.04 -0.02 -0.04 1.49 1.45 1xkoB1 ILE 57 HG13 0.03 -0.11 -0.74 -0.04 1.21 0.36 1xkoB1 ILE 57 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.64 1xkoB1 ILE 57 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1xkoB1 TYR 58 H -0.26 0.42 0.37 -0.55 8.29 8.26 1xkoB1 TYR 58 HA -0.01 0.44 1.14 -0.75 4.56 5.38 1xkoB1 TYR 58 HB2 -0.00 0.02 0.11 -0.04 3.06 3.15 1xkoB1 TYR 58 HB3 0.11 -0.02 -0.01 -0.04 2.98 3.01 1xkoB1 TYR 58 HD2 -0.07 -0.01 -0.17 -0.04 7.15 6.86 1xkoB1 TYR 58 HE2 0.12 -0.00 -0.09 -0.04 6.85 6.84 1xkoB1 SER 59 H -0.16 0.54 0.42 -0.55 8.46 8.72 1xkoB1 SER 59 HA -0.87 0.07 0.66 -0.75 4.49 3.60 1xkoB1 SER 59 HB2 -0.15 0.16 0.23 -0.04 3.95 4.15 1xkoB1 SER 59 HB3 -0.21 0.01 -0.01 -0.04 3.93 3.67 1xkoB1 PHE 60 H -0.74 0.39 0.29 -0.55 8.34 7.72 1xkoB1 PHE 60 HA -1.42 0.12 0.49 -0.75 4.62 3.05 1xkoB1 PHE 60 HB2 -0.24 -0.15 0.22 -0.04 3.15 2.93 1xkoB1 PHE 60 HB3 -0.48 0.37 0.42 -0.04 3.06 3.32 1xkoB1 PHE 60 HD2 -0.83 0.10 -0.17 -0.04 7.28 6.35 1xkoB1 PHE 60 HE2 -0.34 0.01 -0.13 -0.04 7.38 6.88 1xkoB1 PHE 60 HZ 0.17 0.05 -0.12 -0.04 7.32 7.37 1xkoB1 SER 61 H 0.04 0.20 0.24 -0.55 8.46 8.39 1xkoB1 SER 61 HA 0.15 0.05 0.67 -0.75 4.49 4.61 1xkoB1 SER 61 HB2 0.11 -0.02 0.25 -0.04 3.95 4.24 1xkoB1 SER 61 HB3 0.20 0.18 0.20 -0.04 3.93 4.48 1xkoB1 SER 62 H 0.07 0.21 0.23 -0.55 8.46 8.43 1xkoB1 SER 62 HA 0.07 0.14 0.46 -0.75 4.49 4.41 1xkoB1 SER 62 HB2 0.04 -0.01 0.13 -0.04 3.95 4.08 1xkoB1 SER 62 HB3 0.04 0.06 0.06 -0.04 3.93 4.05 1xkoB1 GLU 63 H 0.05 0.05 -0.04 -0.55 8.60 8.12 1xkoB1 GLU 63 HA 0.01 0.14 0.36 -0.75 4.29 4.05 1xkoB1 GLU 63 HB2 0.04 -0.09 0.12 -0.04 2.09 2.12 1xkoB1 GLU 63 HB3 0.00 0.09 -0.05 -0.04 1.99 2.00 1xkoB1 GLU 63 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 1xkoB1 GLU 63 HG3 0.01 0.07 0.04 -0.04 2.34 2.41 1xkoB1 THR 64 H 0.05 0.01 -0.18 -0.55 8.28 7.61 1xkoB1 THR 64 HA -0.02 0.07 0.37 -0.75 4.39 4.06 1xkoB1 THR 64 HB 0.01 0.03 0.12 -0.04 4.32 4.44 1xkoB1 THR 64 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1xkoB1 ALA 65 H 0.07 0.38 -0.42 -0.55 8.40 7.88 1xkoB1 ALA 65 HA -0.17 0.02 0.28 -0.75 4.34 3.72 1xkoB1 ALA 65 HB3 0.21 0.05 0.03 -0.04 1.41 1.65 1xkoB1 LEU 66 H 0.00 0.45 -0.17 -0.55 8.37 8.10 1xkoB1 LEU 66 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 1xkoB1 LEU 66 HB2 -0.02 0.10 0.14 -0.04 1.64 1.83 1xkoB1 LEU 66 HB3 0.02 0.13 0.04 -0.04 1.64 1.78 1xkoB1 LEU 66 HG 0.04 0.10 -0.01 -0.04 1.64 1.73 1xkoB1 LEU 66 HD13 0.04 0.02 -0.02 -0.04 0.93 0.92 1xkoB1 LEU 66 HD23 0.10 -0.02 -0.31 -0.04 0.89 0.62 1xkoB1 LYS 67 H -0.14 0.35 -0.27 -0.55 8.42 7.81 1xkoB1 LYS 67 HA -0.25 0.06 0.41 -0.75 4.32 3.79 1xkoB1 LYS 67 HB2 -0.57 0.11 0.20 -0.04 1.87 1.57 1xkoB1 LYS 67 HB3 -1.40 0.01 0.02 -0.04 1.79 0.38 1xkoB1 LYS 67 HG2 -0.32 0.01 0.00 -0.04 1.46 1.10 1xkoB1 LYS 67 HG3 -0.22 0.17 0.04 -0.04 1.46 1.41 1xkoB1 LYS 67 HD2 -0.24 -0.11 -0.04 -0.04 1.69 1.26 1xkoB1 LYS 67 HD3 -0.85 0.01 -0.02 -0.04 1.68 0.79 1xkoB1 LYS 67 HE2 -0.20 0.05 -0.04 -0.04 2.99 2.76 1xkoB1 LYS 67 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.73 1xkoB1 VAL 68 H -0.02 0.56 -0.02 -0.55 8.24 8.21 1xkoB1 VAL 68 HA 0.29 0.02 0.28 -0.75 4.13 3.96 1xkoB1 VAL 68 HB -0.07 0.13 0.18 -0.04 2.12 2.32 1xkoB1 VAL 68 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1xkoB1 VAL 68 HG23 -0.09 0.03 -0.03 -0.04 0.95 0.81 1xkoB1 VAL 69 H -0.05 0.66 -0.11 -0.55 8.24 8.19 1xkoB1 VAL 69 HA -0.08 0.02 0.39 -0.75 4.13 3.69 1xkoB1 VAL 69 HB -0.23 0.08 0.05 -0.04 2.12 1.98 1xkoB1 VAL 69 HG13 -0.69 -0.02 -0.09 -0.04 0.97 0.12 1xkoB1 VAL 69 HG23 -0.10 0.01 -0.01 -0.04 0.95 0.81 1xkoB1 SER 70 H -0.05 0.55 -0.18 -0.55 8.46 8.23 1xkoB1 SER 70 HA 0.05 0.10 0.42 -0.75 4.49 4.31 1xkoB1 SER 70 HB2 0.04 -0.08 0.12 -0.04 3.95 3.99 1xkoB1 SER 70 HB3 -0.05 0.06 0.19 -0.04 3.93 4.09 1xkoB1 ALA 71 H 0.02 0.69 -0.11 -0.55 8.40 8.45 1xkoB1 ALA 71 HA 0.05 -0.00 0.43 -0.75 4.34 4.06 1xkoB1 ALA 71 HB3 0.17 0.06 0.09 -0.04 1.41 1.69 1xkoB1 MET 72 H 0.02 0.51 -0.07 -0.55 8.47 8.39 1xkoB1 MET 72 HA 0.01 0.30 0.49 -0.75 4.52 4.57 1xkoB1 MET 72 HB2 -0.01 0.01 0.16 -0.04 2.15 2.27 1xkoB1 MET 72 HB3 -0.00 -0.10 0.07 -0.04 2.03 1.96 1xkoB1 MET 72 HG2 0.01 0.12 0.02 -0.04 2.63 2.73 1xkoB1 MET 72 HG3 0.02 0.04 -0.03 -0.04 2.56 2.55 1xkoB1 MET 72 HE3 0.01 -0.03 0.01 -0.04 2.10 2.05 1xkoB1 MET 73 H 0.02 0.22 -0.83 -0.55 8.47 7.34 1xkoB1 MET 73 HA 0.03 0.19 0.93 -0.75 4.52 4.91 1xkoB1 MET 73 HB2 0.07 0.07 0.17 -0.04 2.15 2.42 1xkoB1 MET 73 HB3 0.07 -0.10 0.20 -0.04 2.03 2.17 1xkoB1 MET 73 HG2 0.02 0.04 -0.16 -0.04 2.63 2.49 1xkoB1 MET 73 HG3 -0.03 0.31 -0.05 -0.04 2.56 2.74 1xkoB1 MET 73 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 1xkoB1 GLY 74 H 0.02 0.44 -0.25 -0.55 8.43 8.10 1xkoB1 GLY 74 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1xkoB1 GLY 74 HA3 0.02 0.01 0.48 -0.51 4.01 4.00 1xkoB1 GLY 75 H 0.03 0.45 -0.29 -0.55 8.43 8.07 1xkoB1 GLY 75 HA2 0.02 -0.03 0.11 -0.51 4.01 3.60 1xkoB1 GLY 75 HA3 0.02 0.11 0.79 -0.51 4.01 4.42 1xkoB1 MET 76 H 0.04 0.28 -0.09 -0.55 8.47 8.16 1xkoB1 MET 76 HA 0.03 0.02 0.57 -0.75 4.52 4.38 1xkoB1 MET 76 HB2 0.04 -0.05 0.06 -0.04 2.15 2.15 1xkoB1 MET 76 HB3 0.03 0.00 0.08 -0.04 2.03 2.10 1xkoB1 MET 76 HG2 0.07 0.34 0.22 -0.04 2.63 3.21 1xkoB1 MET 76 HG3 0.12 -0.07 -0.01 -0.04 2.56 2.56 1xkoB1 MET 76 HE3 0.07 -0.03 0.00 -0.04 2.10 2.10 1xkoB1 GLU 77 H 0.02 0.07 0.16 -0.55 8.60 8.30 1xkoB1 GLU 77 HA 0.04 0.04 0.37 -0.75 4.29 3.99 1xkoB1 GLU 77 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 1xkoB1 GLU 77 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.99 1xkoB1 GLU 77 HG2 -0.01 -0.07 -0.23 -0.04 2.34 1.99 1xkoB1 GLU 77 HG3 0.00 0.03 -0.01 -0.04 2.34 2.31 1xkoB1 TYR 78 H 0.10 0.24 0.10 -0.55 8.29 8.18 1xkoB1 TYR 78 HA -0.00 0.04 0.74 -0.75 4.56 4.59 1xkoB1 TYR 78 HB2 -0.01 0.21 -0.15 -0.04 3.06 3.07 1xkoB1 TYR 78 HB3 -0.01 -0.03 0.06 -0.04 2.98 2.96 1xkoB1 TYR 78 HD2 0.01 0.05 -0.14 -0.04 7.15 7.02 1xkoB1 TYR 78 HE2 0.01 -0.01 0.04 -0.04 6.85 6.86 1xkoB1 ASN 79 H -0.07 0.13 0.10 -0.55 8.53 8.15 1xkoB1 ASN 79 HA 0.06 0.27 1.02 -0.75 4.76 5.35 1xkoB1 ASN 79 HB2 -0.02 0.01 0.02 -0.04 2.88 2.85 1xkoB1 ASN 79 HB3 0.00 0.01 0.10 -0.04 2.79 2.86 1xkoB1 ASN 79 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 1xkoB1 ASN 79 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1xkoB1 GLN 80 H 0.09 0.16 0.06 -0.55 8.47 8.23 1xkoB1 GLN 80 HA 0.06 0.21 0.85 -0.75 4.36 4.73 1xkoB1 GLN 80 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 1xkoB1 GLN 80 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 1xkoB1 GLN 80 HG2 0.00 0.04 -0.05 -0.04 2.40 2.35 1xkoB1 GLN 80 HG3 0.01 0.18 -0.35 -0.04 2.39 2.19 1xkoB1 GLN 80 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.88 1xkoB1 GLN 80 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.63 1xkoB1 LEU 81 H 0.07 0.21 0.01 -0.55 8.37 8.12 1xkoB1 LEU 81 HA 0.11 0.08 0.58 -0.75 4.35 4.37 1xkoB1 LEU 81 HB2 0.05 0.01 0.20 -0.04 1.64 1.86 1xkoB1 LEU 81 HB3 0.05 0.03 0.08 -0.04 1.64 1.75 1xkoB1 LEU 81 HG 0.05 0.03 -0.10 -0.04 1.64 1.58 1xkoB1 LEU 81 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1xkoB1 LEU 81 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1xkoB1 ASP 82 H 0.19 0.38 0.02 -0.55 8.40 8.44 1xkoB1 ASP 82 HA 0.06 0.23 0.61 -0.75 4.63 4.77 1xkoB1 ASP 82 HB2 0.05 -0.03 0.18 -0.04 2.71 2.87 1xkoB1 ASP 82 HB3 0.07 0.07 0.01 -0.04 2.70 2.81 1xkoB1 GLU 83 H 0.05 0.20 0.14 -0.55 8.60 8.44 1xkoB1 GLU 83 HA 0.03 0.12 0.36 -0.75 4.29 4.04 1xkoB1 GLU 83 HB2 0.04 -0.05 0.14 -0.04 2.09 2.18 1xkoB1 GLU 83 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 1xkoB1 GLU 83 HG2 0.03 -0.06 0.13 -0.04 2.34 2.40 1xkoB1 GLU 83 HG3 0.02 0.04 0.08 -0.04 2.34 2.45 1xkoB1 LEU 84 H 0.08 0.08 -0.12 -0.55 8.37 7.87 1xkoB1 LEU 84 HA 0.05 0.12 0.37 -0.75 4.35 4.14 1xkoB1 LEU 84 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 1xkoB1 LEU 84 HB3 0.20 -0.06 0.05 -0.04 1.64 1.80 1xkoB1 LEU 84 HG 0.12 0.04 -0.19 -0.04 1.64 1.57 1xkoB1 LEU 84 HD13 0.05 0.01 0.03 -0.04 0.93 0.99 1xkoB1 LEU 84 HD23 0.17 0.01 -0.01 -0.04 0.89 1.03 1xkoB1 ALA 85 H 0.10 0.04 -0.35 -0.55 8.40 7.65 1xkoB1 ALA 85 HA -0.25 0.13 0.45 -0.75 4.34 3.91 1xkoB1 ALA 85 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1xkoB1 LEU 86 H 0.03 0.63 -0.10 -0.55 8.37 8.38 1xkoB1 LEU 86 HA 0.03 -0.02 0.32 -0.75 4.35 3.92 1xkoB1 LEU 86 HB2 0.02 0.09 0.03 -0.04 1.64 1.74 1xkoB1 LEU 86 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1xkoB1 LEU 86 HG 0.03 0.14 -0.15 -0.04 1.64 1.62 1xkoB1 LEU 86 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1xkoB1 LEU 86 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 1xkoB1 SER 87 H 0.02 0.36 -0.48 -0.55 8.46 7.81 1xkoB1 SER 87 HA 0.03 0.04 0.50 -0.75 4.49 4.31 1xkoB1 SER 87 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 1xkoB1 SER 87 HB3 0.02 0.12 0.09 -0.04 3.93 4.12 1xkoB1 ALA 88 H -0.01 0.41 -0.12 -0.55 8.40 8.13 1xkoB1 ALA 88 HA 0.02 0.05 0.42 -0.75 4.34 4.08 1xkoB1 ALA 88 HB3 -0.05 0.05 0.12 -0.04 1.41 1.49 1xkoB1 ILE 89 H 0.05 0.43 -0.16 -0.55 8.25 8.02 1xkoB1 ILE 89 HA 0.21 0.02 0.31 -0.75 4.18 3.97 1xkoB1 ILE 89 HB 0.09 0.12 0.08 -0.04 1.89 2.14 1xkoB1 ILE 89 HG12 0.24 -0.03 -0.04 -0.04 1.49 1.62 1xkoB1 ILE 89 HG13 0.07 0.12 -0.01 -0.04 1.21 1.35 1xkoB1 ILE 89 HG23 0.24 -0.02 -0.17 -0.04 0.93 0.94 1xkoB1 ILE 89 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.78 1xkoB1 GLY 90 H 0.08 0.49 -0.22 -0.55 8.43 8.23 1xkoB1 GLY 90 HA2 0.15 -0.05 0.27 -0.51 4.01 3.88 1xkoB1 GLY 90 HA3 0.07 0.09 0.27 -0.51 4.01 3.94 1xkoB1 GLU 91 H 0.07 0.59 -0.23 -0.55 8.60 8.48 1xkoB1 GLU 91 HA 0.05 -0.03 0.39 -0.75 4.29 3.95 1xkoB1 GLU 91 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 1xkoB1 GLU 91 HB3 0.04 0.15 0.14 -0.04 1.99 2.27 1xkoB1 GLU 91 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1xkoB1 GLU 91 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.20 1xkoB1 LEU 92 H 0.09 0.53 -0.26 -0.55 8.37 8.18 1xkoB1 LEU 92 HA -0.00 0.03 0.38 -0.75 4.35 4.00 1xkoB1 LEU 92 HB2 0.06 0.06 0.06 -0.04 1.64 1.79 1xkoB1 LEU 92 HB3 0.10 0.14 0.13 -0.04 1.64 1.96 1xkoB1 LEU 92 HG -0.10 -0.05 -0.21 -0.04 1.64 1.25 1xkoB1 LEU 92 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1xkoB1 LEU 92 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.92 1xkoB1 GLY 93 H 0.15 0.40 -0.19 -0.55 8.43 8.24 1xkoB1 GLY 93 HA2 -0.25 -0.02 0.30 -0.51 4.01 3.54 1xkoB1 GLY 93 HA3 0.31 0.05 0.23 -0.51 4.01 4.09 1xkoB1 ASN 94 H 0.08 0.50 -0.11 -0.55 8.53 8.46 1xkoB1 ASN 94 HA 0.05 0.03 0.39 -0.75 4.76 4.47 1xkoB1 ASN 94 HB2 0.05 0.05 0.11 -0.04 2.88 3.05 1xkoB1 ASN 94 HB3 0.03 0.08 0.12 -0.04 2.79 2.99 1xkoB1 ASN 94 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1xkoB1 ASN 94 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 1xkoB1 MET 95 H 0.01 0.68 -0.14 -0.55 8.47 8.47 1xkoB1 MET 95 HA -0.00 0.00 0.40 -0.75 4.52 4.16 1xkoB1 MET 95 HB2 -0.03 0.13 0.18 -0.04 2.15 2.39 1xkoB1 MET 95 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 1xkoB1 MET 95 HG2 0.00 0.23 0.11 -0.04 2.63 2.94 1xkoB1 MET 95 HG3 -0.01 -0.02 0.00 -0.04 2.56 2.50 1xkoB1 MET 95 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1xkoB1 THR 96 H -0.05 0.59 -0.03 -0.55 8.28 8.23 1xkoB1 THR 96 HA -0.05 0.05 0.37 -0.75 4.39 4.00 1xkoB1 THR 96 HB -0.08 0.08 0.08 -0.04 4.32 4.36 1xkoB1 THR 96 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.88 1xkoB1 ALA 97 H -0.00 0.73 -0.17 -0.55 8.40 8.41 1xkoB1 ALA 97 HA 0.01 -0.03 0.43 -0.75 4.34 3.99 1xkoB1 ALA 97 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1xkoB1 GLY 98 H 0.00 0.57 -0.24 -0.55 8.43 8.21 1xkoB1 GLY 98 HA2 0.01 -0.04 0.41 -0.51 4.01 3.88 1xkoB1 GLY 98 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 1xkoB1 LYS 99 H -0.02 0.68 -0.02 -0.55 8.42 8.51 1xkoB1 LYS 99 HA -0.03 0.01 0.47 -0.75 4.32 4.02 1xkoB1 LYS 99 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 1xkoB1 LYS 99 HB3 -0.04 -0.08 0.06 -0.04 1.79 1.69 1xkoB1 LYS 99 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.38 1xkoB1 LYS 99 HG3 -0.03 0.04 -0.07 -0.04 1.46 1.35 1xkoB1 LYS 99 HD2 -0.03 0.01 -0.13 -0.04 1.69 1.51 1xkoB1 LYS 99 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.50 1xkoB1 LYS 99 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xkoB1 LYS 99 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1xkoB1 LEU 100 H -0.02 0.60 -0.12 -0.55 8.37 8.28 1xkoB1 LEU 100 HA -0.03 0.04 0.32 -0.75 4.35 3.93 1xkoB1 LEU 100 HB2 -0.02 0.05 0.08 -0.04 1.64 1.72 1xkoB1 LEU 100 HB3 -0.01 0.11 0.13 -0.04 1.64 1.84 1xkoB1 LEU 100 HG -0.01 -0.03 -0.35 -0.04 1.64 1.22 1xkoB1 LEU 100 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1xkoB1 LEU 100 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1xkoB1 ALA 101 H -0.00 0.62 -0.18 -0.55 8.40 8.29 1xkoB1 ALA 101 HA -0.00 -0.05 0.34 -0.75 4.34 3.88 1xkoB1 ALA 101 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1xkoB1 MET 102 H -0.01 0.45 -0.28 -0.55 8.47 8.08 1xkoB1 MET 102 HA 0.02 -0.02 0.30 -0.75 4.52 4.06 1xkoB1 MET 102 HB2 -0.01 0.24 0.24 -0.04 2.15 2.57 1xkoB1 MET 102 HB3 -0.05 0.04 0.13 -0.04 2.03 2.11 1xkoB1 MET 102 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.55 1xkoB1 MET 102 HG3 0.02 -0.03 0.04 -0.04 2.56 2.54 1xkoB1 MET 102 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1xkoB1 LYS 103 H -0.07 0.69 -0.03 -0.55 8.42 8.45 1xkoB1 LYS 103 HA -0.32 -0.00 0.41 -0.75 4.32 3.65 1xkoB1 LYS 103 HB2 -0.07 0.11 0.16 -0.04 1.87 2.02 1xkoB1 LYS 103 HB3 -0.10 -0.10 0.04 -0.04 1.79 1.59 1xkoB1 LYS 103 HG2 -0.13 -0.06 0.01 -0.04 1.46 1.24 1xkoB1 LYS 103 HG3 -0.08 0.18 0.04 -0.04 1.46 1.56 1xkoB1 LYS 103 HD2 -0.05 0.19 0.05 -0.04 1.69 1.84 1xkoB1 LYS 103 HD3 -0.06 -0.07 0.02 -0.04 1.68 1.54 1xkoB1 LYS 103 HE2 -0.04 0.01 -0.17 -0.04 2.99 2.75 1xkoB1 LYS 103 HE3 -0.02 -0.14 -0.27 -0.04 2.99 2.51 1xkoB1 LEU 104 H -0.04 0.74 -0.11 -0.55 8.37 8.41 1xkoB1 LEU 104 HA -0.01 -0.12 0.36 -0.75 4.35 3.82 1xkoB1 LEU 104 HB2 -0.02 0.15 0.17 -0.04 1.64 1.90 1xkoB1 LEU 104 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1xkoB1 LEU 104 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 1xkoB1 LEU 104 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.69 1xkoB1 LEU 104 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75 1xkoB1 GLU 105 H -0.00 0.60 -0.15 -0.55 8.60 8.50 1xkoB1 GLU 105 HA -0.30 0.11 0.29 -0.75 4.29 3.63 1xkoB1 GLU 105 HB2 -0.55 -0.12 0.13 -0.04 2.09 1.52 1xkoB1 GLU 105 HB3 -0.16 -0.02 0.18 -0.04 1.99 1.94 1xkoB1 GLU 105 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1xkoB1 GLU 105 HG3 0.17 0.29 0.02 -0.04 2.34 2.78 1xkoB1 HIS 106 H 0.10 0.17 -0.80 -0.55 8.41 7.34 1xkoB1 HIS 106 HA -0.05 0.15 0.85 -0.75 4.63 4.82 1xkoB1 HIS 106 HB2 -0.03 0.24 0.09 -0.04 3.26 3.52 1xkoB1 HIS 106 HB3 -0.02 -0.09 0.03 -0.04 3.20 3.07 1xkoB1 HIS 106 HD2 -0.02 -0.07 0.00 -0.04 6.97 6.84 1xkoB1 HIS 106 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.58 1xkoB1 LEU 107 H 0.05 0.31 0.16 -0.55 8.37 8.34 1xkoB1 LEU 107 HA 0.03 0.12 0.67 -0.75 4.35 4.41 1xkoB1 LEU 107 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 1xkoB1 LEU 107 HB3 0.02 -0.07 0.18 -0.04 1.64 1.73 1xkoB1 LEU 107 HG 0.01 -0.06 0.03 -0.04 1.64 1.59 1xkoB1 LEU 107 HD13 0.03 0.07 -0.09 -0.04 0.93 0.89 1xkoB1 LEU 107 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 1xkoB1 GLY 108 H -0.00 0.12 -0.57 -0.55 8.43 7.43 1xkoB1 GLY 108 HA2 0.09 0.03 0.18 -0.51 4.01 3.80 1xkoB1 GLY 108 HA3 0.05 0.15 0.68 -0.51 4.01 4.39 1xkoB1 LYS 109 H 0.01 0.17 -0.28 -0.55 8.42 7.76 1xkoB1 LYS 109 HA 0.09 0.09 0.66 -0.75 4.32 4.41 1xkoB1 LYS 109 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1xkoB1 LYS 109 HB3 0.03 -0.04 -0.16 -0.04 1.79 1.58 1xkoB1 LYS 109 HG2 0.03 -0.00 -0.11 -0.04 1.46 1.33 1xkoB1 LYS 109 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.36 1xkoB1 LYS 109 HD2 0.03 0.11 -0.08 -0.04 1.69 1.72 1xkoB1 LYS 109 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1xkoB1 LYS 109 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1xkoB1 LYS 109 HE3 0.02 0.12 0.03 -0.04 2.99 3.11 1xkoB1 HIS 110 H 0.23 0.20 0.20 -0.55 8.41 8.50 1xkoB1 HIS 110 HA 0.02 0.19 0.85 -0.75 4.63 4.94 1xkoB1 HIS 110 HB2 0.01 -0.05 0.16 -0.04 3.26 3.34 1xkoB1 HIS 110 HB3 0.01 0.02 0.02 -0.04 3.20 3.20 1xkoB1 HIS 110 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1xkoB1 HIS 110 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 1xkoB1 VAL 111 H 0.04 0.28 0.17 -0.55 8.24 8.18 1xkoB1 VAL 111 HA 0.05 0.19 1.19 -0.75 4.13 4.81 1xkoB1 VAL 111 HB 0.03 0.12 0.14 -0.04 2.12 2.37 1xkoB1 VAL 111 HG13 0.03 -0.06 -0.29 -0.04 0.97 0.61 1xkoB1 VAL 111 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1xkoB1 ASP 112 H 0.03 0.30 0.24 -0.55 8.40 8.42 1xkoB1 ASP 112 HA 0.03 0.20 0.93 -0.75 4.63 5.04 1xkoB1 ASP 112 HB2 0.02 -0.09 0.03 -0.04 2.71 2.63 1xkoB1 ASP 112 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 1xkoB1 ILE 113 H 0.02 0.18 0.11 -0.55 8.25 8.01 1xkoB1 ILE 113 HA 0.03 0.30 1.06 -0.75 4.18 4.81 1xkoB1 ILE 113 HB 0.02 -0.05 0.02 -0.04 1.89 1.84 1xkoB1 ILE 113 HG12 0.02 -0.03 -0.18 -0.04 1.49 1.26 1xkoB1 ILE 113 HG13 0.03 0.08 -0.03 -0.04 1.21 1.24 1xkoB1 ILE 113 HG23 0.03 0.05 -0.16 -0.04 0.93 0.81 1xkoB1 ILE 113 HD13 0.02 0.03 -0.24 -0.04 0.88 0.65 1xkoB1 THR 114 H 0.03 0.64 0.23 -0.55 8.28 8.62 1xkoB1 THR 114 HA 0.02 0.07 0.54 -0.75 4.39 4.27 1xkoB1 THR 114 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 1xkoB1 THR 114 HG23 0.02 0.06 -0.02 -0.04 1.22 1.24 1xkoB1 PRO 115 HA 0.03 0.09 0.55 -0.51 4.44 4.61 1xkoB1 PRO 115 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 1xkoB1 PRO 115 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1xkoB1 PRO 115 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1xkoB1 PRO 115 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1xkoB1 PRO 115 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 1xkoB1 PRO 115 HD3 0.02 0.14 0.24 -0.04 3.65 4.00 1xkoB1 PRO 116 HA 0.03 0.30 0.48 -0.51 4.44 4.74 1xkoB1 PRO 116 HB2 0.05 -0.08 -0.02 -0.04 2.28 2.19 1xkoB1 PRO 116 HB3 0.09 0.02 0.03 -0.04 2.02 2.12 1xkoB1 PRO 116 HG2 0.04 -0.02 0.02 -0.04 2.03 2.03 1xkoB1 PRO 116 HG3 0.07 0.10 -0.09 -0.04 2.03 2.07 1xkoB1 PRO 116 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 1xkoB1 PRO 116 HD3 0.05 0.14 0.17 -0.04 3.65 3.97 1xkoB1 THR 117 H -0.01 0.39 0.28 -0.55 8.28 8.39 1xkoB1 THR 117 HA -0.01 0.11 0.73 -0.75 4.39 4.47 1xkoB1 THR 117 HB -0.00 0.06 0.13 -0.04 4.32 4.46 1xkoB1 THR 117 HG23 -0.00 0.02 0.04 -0.04 1.22 1.23 1xkoB1 VAL 118 H -0.02 0.17 0.11 -0.55 8.24 7.95 1xkoB1 VAL 118 HA -0.11 0.23 1.11 -0.75 4.13 4.61 1xkoB1 VAL 118 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 1xkoB1 VAL 118 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.66 1xkoB1 VAL 118 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.86 1xkoB1 VAL 119 H -0.12 0.85 0.38 -0.55 8.24 8.80 1xkoB1 VAL 119 HA -0.04 0.16 1.05 -0.75 4.13 4.54 1xkoB1 VAL 119 HB -0.08 -0.02 0.06 -0.04 2.12 2.05 1xkoB1 VAL 119 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 1xkoB1 VAL 119 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.63 1xkoB1 SER 120 H -0.03 0.20 0.19 -0.55 8.46 8.27 1xkoB1 SER 120 HA -0.04 0.42 1.15 -0.75 4.49 5.26 1xkoB1 SER 120 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1xkoB1 SER 120 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1xkoB1 GLY 121 H -0.02 0.73 0.37 -0.55 8.43 8.96 1xkoB1 GLY 121 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 1xkoB1 GLY 121 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 1xkoB1 ARG 122 H -0.01 0.09 0.09 -0.55 8.46 8.08 1xkoB1 ARG 122 HA -0.01 0.20 0.67 -0.75 4.34 4.45 1xkoB1 ARG 122 HB2 -0.01 -0.02 0.20 -0.04 1.90 2.03 1xkoB1 ARG 122 HB3 -0.01 0.05 0.10 -0.04 1.80 1.91 1xkoB1 ARG 122 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 1xkoB1 ARG 122 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1xkoB1 ARG 122 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1xkoB1 ARG 122 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1xkoB1 ASP 123 H -0.01 0.08 0.07 -0.55 8.40 7.98 1xkoB1 ASP 123 HA -0.02 0.21 0.55 -0.75 4.63 4.62 1xkoB1 ASP 123 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 1xkoB1 ASP 123 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 1xkoB1 LEU 124 H -0.02 0.58 -0.37 -0.55 8.37 8.00 1xkoB1 LEU 124 HA -0.02 -0.05 0.23 -0.75 4.35 3.76 1xkoB1 LEU 124 HB2 -0.03 0.09 -0.10 -0.04 1.64 1.55 1xkoB1 LEU 124 HB3 -0.04 -0.02 -0.21 -0.04 1.64 1.32 1xkoB1 LEU 124 HG -0.02 0.23 -0.32 -0.04 1.64 1.48 1xkoB1 LEU 124 HD13 -0.05 0.03 -0.35 -0.04 0.93 0.52 1xkoB1 LEU 124 HD23 -0.03 -0.06 -0.34 -0.04 0.89 0.42 1xkoB1 LYS 125 H -0.03 0.22 0.20 -0.55 8.42 8.26 1xkoB1 LYS 125 HA -0.03 0.15 0.74 -0.75 4.32 4.43 1xkoB1 LYS 125 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 1xkoB1 LYS 125 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 1xkoB1 LYS 125 HG2 -0.02 0.14 -0.45 -0.04 1.46 1.10 1xkoB1 LYS 125 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.38 1xkoB1 LYS 125 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xkoB1 LYS 125 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1xkoB1 LYS 125 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1xkoB1 LYS 125 HE3 -0.00 0.07 -0.06 -0.04 2.99 2.95 1xkoB1 ILE 126 H -0.04 0.32 0.09 -0.55 8.25 8.07 1xkoB1 ILE 126 HA -0.04 0.14 0.75 -0.75 4.18 4.28 1xkoB1 ILE 126 HB -0.06 0.07 -0.10 -0.04 1.89 1.77 1xkoB1 ILE 126 HG12 -0.10 -0.08 -0.39 -0.04 1.49 0.88 1xkoB1 ILE 126 HG13 -0.06 0.07 -0.45 -0.04 1.21 0.73 1xkoB1 ILE 126 HG23 -0.08 0.00 -0.31 -0.04 0.93 0.49 1xkoB1 ILE 126 HD13 -0.07 -0.00 -0.22 -0.04 0.88 0.55 1xkoB1 LYS 127 H -0.05 0.19 0.04 -0.55 8.42 8.05 1xkoB1 LYS 127 HA -0.16 0.14 0.84 -0.75 4.32 4.38 1xkoB1 LYS 127 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.77 1xkoB1 LYS 127 HB3 -0.11 0.00 0.07 -0.04 1.79 1.71 1xkoB1 LYS 127 HG2 -0.25 -0.00 -0.06 -0.04 1.46 1.11 1xkoB1 LYS 127 HG3 -0.28 0.07 0.02 -0.04 1.46 1.23 1xkoB1 LYS 127 HD2 -0.08 -0.04 -0.09 -0.04 1.69 1.45 1xkoB1 LYS 127 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1xkoB1 LYS 127 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 1xkoB1 LYS 127 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.82 1xkoB1 SER 128 H -0.23 0.23 0.16 -0.55 8.46 8.07 1xkoB1 SER 128 HA -0.09 0.15 0.88 -0.75 4.49 4.67 1xkoB1 SER 128 HB2 -0.11 -0.04 -0.04 -0.04 3.95 3.72 1xkoB1 SER 128 HB3 -0.05 0.12 -0.17 -0.04 3.93 3.79 1xkoB1 PHE 129 H 0.15 0.09 0.08 -0.55 8.34 8.10 1xkoB1 PHE 129 HA 0.01 0.22 0.78 -0.75 4.62 4.87 1xkoB1 PHE 129 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1xkoB1 PHE 129 HB3 0.01 0.01 0.09 -0.04 3.06 3.12 1xkoB1 PHE 129 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 1xkoB1 PHE 129 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 1xkoB1 PHE 129 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1xkoB1 GLY 130 H 0.15 0.09 0.11 -0.55 8.43 8.24 1xkoB1 GLY 130 HA2 0.08 0.09 0.34 -0.51 4.01 4.00 1xkoB1 GLY 130 HA3 0.07 0.04 0.01 -0.51 4.01 3.62 1xkoB1 VAL 131 H 0.04 0.44 0.13 -0.55 8.24 8.29 1xkoB1 VAL 131 HA 0.03 0.07 0.52 -0.75 4.13 3.99 1xkoB1 VAL 131 HB 0.02 0.06 -0.11 -0.04 2.12 2.05 1xkoB1 VAL 131 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1xkoB1 VAL 131 HG23 0.01 -0.03 -0.31 -0.04 0.95 0.58 1xkoB1 ILE 132 H 0.02 0.24 0.18 -0.55 8.25 8.14 1xkoB1 ILE 132 HA 0.04 0.23 0.94 -0.75 4.18 4.63 1xkoB1 ILE 132 HB 0.01 0.13 -0.00 -0.04 1.89 1.98 1xkoB1 ILE 132 HG12 -0.02 -0.06 -0.28 -0.04 1.49 1.09 1xkoB1 ILE 132 HG13 -0.01 0.25 -0.22 -0.04 1.21 1.19 1xkoB1 ILE 132 HG23 0.03 -0.04 -0.33 -0.04 0.93 0.54 1xkoB1 ILE 132 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.66 1xkoB1 LEU 133 H 0.06 0.61 0.28 -0.55 8.37 8.78 1xkoB1 LEU 133 HA 0.04 0.15 0.88 -0.75 4.35 4.66 1xkoB1 LEU 133 HB2 0.02 -0.01 -0.09 -0.04 1.64 1.52 1xkoB1 LEU 133 HB3 0.03 0.01 0.14 -0.04 1.64 1.79 1xkoB1 LEU 133 HG 0.00 0.00 -0.28 -0.04 1.64 1.32 1xkoB1 LEU 133 HD13 0.00 0.01 -0.06 -0.04 0.93 0.85 1xkoB1 LEU 133 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1xkoB1 LYS 134 H 0.02 0.78 0.40 -0.55 8.42 9.07 1xkoB1 LYS 134 HA -0.18 0.21 1.09 -0.75 4.32 4.68 1xkoB1 LYS 134 HB2 0.13 -0.05 -0.04 -0.04 1.87 1.87 1xkoB1 LYS 134 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 1xkoB1 LYS 134 HG2 -0.09 -0.00 -0.27 -0.04 1.46 1.06 1xkoB1 LYS 134 HG3 -0.39 -0.02 -0.04 -0.04 1.46 0.96 1xkoB1 LYS 134 HD2 0.17 -0.02 -0.04 -0.04 1.69 1.76 1xkoB1 LYS 134 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1xkoB1 LYS 134 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1xkoB1 LYS 134 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1xkoB1 LEU 135 H -0.20 0.69 0.25 -0.55 8.37 8.57 1xkoB1 LEU 135 HA -0.06 0.18 0.80 -0.75 4.35 4.53 1xkoB1 LEU 135 HB2 -0.05 -0.02 -0.17 -0.04 1.64 1.36 1xkoB1 LEU 135 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.63 1xkoB1 LEU 135 HG -0.08 0.06 -0.24 -0.04 1.64 1.33 1xkoB1 LEU 135 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 1xkoB1 LEU 135 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 1xkoB1 PRO 136 HA 0.01 0.13 0.71 -0.51 4.44 4.78 1xkoB1 PRO 136 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1xkoB1 PRO 136 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1xkoB1 PRO 136 HG2 -0.02 -0.15 0.20 -0.04 2.03 2.02 1xkoB1 PRO 136 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 1xkoB1 PRO 136 HD2 -0.03 0.14 -0.02 -0.04 3.68 3.72 1xkoB1 PRO 136 HD3 -0.04 0.16 -0.05 -0.04 3.65 3.68 1xkoB1 ILE 137 H 0.07 0.60 0.39 -0.55 8.25 8.76 1xkoB1 ILE 137 HA -0.08 0.17 0.80 -0.75 4.18 4.32 1xkoB1 ILE 137 HB 0.04 -0.02 -0.01 -0.04 1.89 1.86 1xkoB1 ILE 137 HG12 -0.15 -0.01 -0.15 -0.04 1.49 1.13 1xkoB1 ILE 137 HG13 -0.03 0.19 -0.50 -0.04 1.21 0.82 1xkoB1 ILE 137 HG23 -0.37 -0.03 -0.27 -0.04 0.93 0.23 1xkoB1 ILE 137 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.58 1xkoB1 SER 138 H -0.09 0.37 -0.08 -0.55 8.46 8.12 1xkoB1 SER 138 HA 0.01 -0.00 0.98 -0.75 4.49 4.72 1xkoB1 SER 138 HB2 -0.03 0.13 0.19 -0.04 3.95 4.20 1xkoB1 SER 138 HB3 -0.01 0.07 -0.15 -0.04 3.93 3.80 1xkoB1 VAL 139 H -0.07 0.02 -0.00 -0.55 8.24 7.64 1xkoB1 VAL 139 HA -0.33 0.24 0.78 -0.75 4.13 4.07 1xkoB1 VAL 139 HB -0.38 -0.19 0.12 -0.04 2.12 1.63 1xkoB1 VAL 139 HG13 -1.06 0.05 -0.15 -0.04 0.97 -0.24 1xkoB1 VAL 139 HG23 -0.70 0.01 -0.17 -0.04 0.95 0.05 1xkoB1 PHE 140 H -0.06 -0.05 0.11 -0.55 8.34 7.80 1xkoB1 PHE 140 HA -0.02 0.26 0.62 -0.75 4.62 4.73 1xkoB1 PHE 140 HB2 -0.00 -0.11 0.09 -0.04 3.15 3.09 1xkoB1 PHE 140 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.06 1xkoB1 PHE 140 HD2 -0.03 -0.01 -0.02 -0.04 7.28 7.19 1xkoB1 PHE 140 HE2 -0.06 0.06 -0.08 -0.04 7.38 7.26 1xkoB1 PHE 140 HZ -0.05 0.09 -0.25 -0.04 7.32 7.08 1xkoB1 SER 141 H 0.16 -0.05 0.11 -0.55 8.46 8.12 1xkoB1 SER 141 HA 0.07 0.27 0.82 -0.75 4.49 4.90 1xkoB1 SER 141 HB2 0.09 0.04 -0.09 -0.04 3.95 3.95 1xkoB1 SER 141 HB3 0.11 -0.07 0.00 -0.04 3.93 3.93 1xkoB1 GLU 142 H 0.05 0.16 0.08 -0.55 8.60 8.33 1xkoB1 GLU 142 HA 0.03 0.03 0.37 -0.75 4.29 3.97 1xkoB1 GLU 142 HB2 0.03 0.03 0.10 -0.04 2.09 2.22 1xkoB1 GLU 142 HB3 0.04 -0.01 0.10 -0.04 1.99 2.08 1xkoB1 GLU 142 HG2 0.03 0.01 -0.04 -0.04 2.34 2.29 1xkoB1 GLU 142 HG3 0.03 0.04 -0.25 -0.04 2.34 2.12 1xkoB1 GLU 143 H 0.04 0.13 0.12 -0.55 8.60 8.34 1xkoB1 GLU 143 HA 0.07 0.15 0.30 -0.75 4.29 4.06 1xkoB1 GLU 143 HB2 0.05 0.06 -0.17 -0.04 2.09 2.00 1xkoB1 GLU 143 HB3 0.07 0.00 0.18 -0.04 1.99 2.20 1xkoB1 GLU 143 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1xkoB1 GLU 143 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.24 1xkoB1 ASP 144 H 0.12 0.18 0.10 -0.55 8.40 8.25 1xkoB1 ASP 144 HA 0.16 0.16 0.74 -0.75 4.63 4.94 1xkoB1 ASP 144 HB2 0.14 -0.11 0.19 -0.04 2.71 2.89 1xkoB1 ASP 144 HB3 0.13 0.05 -0.04 -0.04 2.70 2.80 1xkoB1 PHE 145 H 0.23 0.35 -0.01 -0.55 8.34 8.36 1xkoB1 PHE 145 HA 0.15 0.25 1.03 -0.75 4.62 5.30 1xkoB1 PHE 145 HB2 -0.01 -0.14 -0.12 -0.04 3.15 2.84 1xkoB1 PHE 145 HB3 0.01 -0.05 0.02 -0.04 3.06 3.00 1xkoB1 PHE 145 HD2 -0.02 -0.04 -0.23 -0.04 7.28 6.95 1xkoB1 PHE 145 HE2 -0.20 0.01 -0.11 -0.04 7.38 7.03 1xkoB1 PHE 145 HZ 0.00 0.03 -0.11 -0.04 7.32 7.19 1xkoB1 ASP 146 H -0.00 0.64 0.35 -0.55 8.40 8.84 1xkoB1 ASP 146 HA 0.06 0.18 1.05 -0.75 4.63 5.17 1xkoB1 ASP 146 HB2 0.15 -0.02 0.17 -0.04 2.71 2.97 1xkoB1 ASP 146 HB3 0.10 0.02 -0.04 -0.04 2.70 2.74 1xkoB1 LEU 147 H -0.06 0.43 0.22 -0.55 8.37 8.42 1xkoB1 LEU 147 HA 0.13 0.27 1.03 -0.75 4.35 5.03 1xkoB1 LEU 147 HB2 0.17 -0.05 -0.08 -0.04 1.64 1.63 1xkoB1 LEU 147 HB3 0.00 0.03 0.13 -0.04 1.64 1.77 1xkoB1 LEU 147 HG 0.14 0.01 -0.06 -0.04 1.64 1.69 1xkoB1 LEU 147 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1xkoB1 LEU 147 HD23 0.03 0.02 -0.36 -0.04 0.89 0.54 1xkoB1 HIS 148 H 0.14 1.03 0.39 -0.55 8.41 9.43 1xkoB1 HIS 148 HA 0.02 0.35 1.11 -0.75 4.63 5.36 1xkoB1 HIS 148 HB2 0.01 -0.04 0.04 -0.04 3.26 3.24 1xkoB1 HIS 148 HB3 0.00 0.00 -0.09 -0.04 3.20 3.07 1xkoB1 HIS 148 HD2 0.00 0.01 -0.27 -0.04 6.97 6.67 1xkoB1 HIS 148 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.62 1xkoB1 LEU 149 H 0.09 0.68 0.26 -0.55 8.37 8.85 1xkoB1 LEU 149 HA 0.06 0.22 1.05 -0.75 4.35 4.93 1xkoB1 LEU 149 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.56 1xkoB1 LEU 149 HB3 0.03 -0.06 0.11 -0.04 1.64 1.68 1xkoB1 LEU 149 HG 0.03 -0.02 -0.30 -0.04 1.64 1.30 1xkoB1 LEU 149 HD13 0.03 0.10 -0.04 -0.04 0.93 0.97 1xkoB1 LEU 149 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1xkoB1 SER 150 H 0.05 0.42 0.10 -0.55 8.46 8.48 1xkoB1 SER 150 HA 0.04 0.19 0.70 -0.75 4.49 4.66 1xkoB1 SER 150 HB2 0.05 -0.18 0.17 -0.04 3.95 3.95 1xkoB1 SER 150 HB3 0.05 0.14 -0.00 -0.04 3.93 4.08 1xkoB1 VAL 151 H 0.03 0.70 0.04 -0.55 8.24 8.47 1xkoB1 VAL 151 HA 0.03 0.23 1.04 -0.75 4.13 4.68 1xkoB1 VAL 151 HB 0.01 0.02 0.11 -0.04 2.12 2.22 1xkoB1 VAL 151 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 1xkoB1 VAL 151 HG23 0.02 0.02 -0.33 -0.04 0.95 0.61 1xkoB1 LYS 152 H 0.05 0.66 0.33 -0.55 8.42 8.91 1xkoB1 LYS 152 HA 0.07 -0.08 0.51 -0.75 4.32 4.07 1xkoB1 LYS 152 HB2 0.09 -0.05 -0.09 -0.04 1.87 1.77 1xkoB1 LYS 152 HB3 0.04 0.11 0.02 -0.04 1.79 1.92 1xkoB1 LYS 152 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1xkoB1 LYS 152 HG3 0.03 0.03 -0.20 -0.04 1.46 1.28 1xkoB1 LYS 152 HD2 0.07 -0.01 0.14 -0.04 1.69 1.86 1xkoB1 LYS 152 HD3 0.11 -0.08 -0.02 -0.04 1.68 1.65 1xkoB1 LYS 152 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 1xkoB1 LYS 152 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 1xkoB1 SER 153 H 0.03 0.44 0.22 -0.55 8.46 8.60 1xkoB1 SER 153 HA 0.02 -0.03 0.56 -0.75 4.49 4.29 1xkoB1 SER 153 HB2 0.02 0.03 0.13 -0.04 3.95 4.08 1xkoB1 SER 153 HB3 0.02 0.15 -0.10 -0.04 3.93 3.96 1xkoB1 GLY 154 H 0.01 0.16 0.15 -0.55 8.43 8.21 1xkoB1 GLY 154 HA2 0.02 0.12 0.41 -0.51 4.01 4.05 1xkoB1 GLY 154 HA3 0.02 0.26 1.02 -0.51 4.01 4.80 1xkoB1 GLY 155 H -0.01 0.01 -0.13 -0.55 8.43 7.77 1xkoB1 GLY 155 HA2 -0.02 0.17 0.66 -0.51 4.01 4.32 1xkoB1 GLY 155 HA3 -0.04 0.18 0.21 -0.51 4.01 3.85