============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 30 0.900 -9.142 5.904 -33.419 -99.200 -91.000 TYR 49 0.840 -2.071 19.816 -25.793 -99.200 -91.000 PHE 63 1.000 1.654 20.863 -2.156 -99.200 -91.000 PHE 81 1.000 -6.313 18.029 -29.486 -99.200 -91.000 TYR 96 0.840 -6.029 6.306 -10.373 -99.200 -91.000 TYR 100 0.840 -5.386 0.435 -10.826 -99.200 -91.000 PHE 105 1.000 -3.528 12.791 -4.044 -99.200 -91.000 PHE 107 1.000 -5.604 11.739 -8.400 -99.200 -91.000 PHE 112 1.000 -7.044 25.558 -8.605 -99.200 -91.000 PHE 126 1.000 -3.517 27.955 -12.798 -99.200 -91.000 TYR 129 0.840 8.182 30.308 -12.268 -99.200 -91.000 PHE 137 1.000 11.357 25.993 -11.263 -99.200 -91.000 TRP 138 1.040 5.042 21.582 -7.854 -99.200 -91.000 TRP6 138 1.020 5.268 19.426 -6.921 -99.200 -91.000 PHE 149 1.000 1.221 8.186 -26.062 -99.200 -91.000 PHE 155 1.000 4.099 6.267 -22.466 -99.200 -91.000 TYR 182 0.840 14.912 -2.713 -21.222 -99.200 -91.000 HIS 190 0.900 5.244 -6.867 -14.966 -99.200 -91.000 PHE 193 1.000 -1.389 2.051 -13.412 -99.200 -91.000 TYR 195 0.840 8.265 -2.138 -12.982 -99.200 -91.000 PHE 197 1.000 12.014 3.065 -12.128 -99.200 -91.000 PHE 206 1.000 13.388 4.330 -1.080 -99.200 -91.000 TYR 207 0.840 11.944 -1.156 -8.792 -99.200 -91.000 TRP 216 1.040 6.759 3.629 -2.527 -99.200 -91.000 TRP6 216 1.020 6.911 4.325 -4.784 -99.200 -91.000 HIS 220 0.900 23.975 2.510 -4.877 -99.200 -91.000 HIS 223 0.900 29.255 1.684 -8.147 -99.200 -91.000 HIS 240 0.900 14.520 13.218 -30.184 -99.200 -91.000 HIS 243 0.900 21.554 7.732 -32.126 -99.200 -91.000 HIS 260 0.900 20.538 2.732 -29.550 -99.200 -91.000 TYR 267 0.840 18.467 10.903 -17.074 -99.200 -91.000 TYR 278 0.840 20.660 9.967 -20.545 -99.200 -91.000 TYR 287 0.840 17.901 20.890 -28.085 -99.200 -91.000 TRP 292 1.040 10.304 19.894 -20.883 -99.200 -91.000 TRP6 292 1.020 9.976 22.195 -21.126 -99.200 -91.000 HIS 294 0.900 18.183 15.965 -19.964 -99.200 -91.000 HIS 302 0.900 23.163 13.304 -5.208 -99.200 -91.000 HIS 308 0.900 21.847 14.122 -14.932 -99.200 -91.000 PHE 319 1.000 18.279 20.120 -13.804 -99.200 -91.000 HIS 340 0.900 29.852 11.281 -15.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ka1A1 ALA 2 HA -0.02 -0.19 0.23 -0.75 4.34 3.61 1ka1A1 ALA 2 HB3 -0.04 0.01 0.03 -0.04 1.41 1.38 1ka1A1 LEU 3 H -0.02 0.09 0.12 -0.55 8.37 8.01 1ka1A1 LEU 3 HA -0.03 -0.05 0.29 -0.75 4.35 3.80 1ka1A1 LEU 3 HB2 -0.07 0.33 -0.21 -0.04 1.64 1.66 1ka1A1 LEU 3 HB3 -0.08 -0.08 0.12 -0.04 1.64 1.56 1ka1A1 LEU 3 HG -0.09 -0.01 -0.18 -0.04 1.64 1.32 1ka1A1 LEU 3 HD13 -0.15 0.02 -0.10 -0.04 0.93 0.67 1ka1A1 LEU 3 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 1ka1A1 GLU 4 H 0.01 0.11 -0.11 -0.55 8.60 8.05 1ka1A1 GLU 4 HA -0.02 0.19 0.35 -0.75 4.29 4.05 1ka1A1 GLU 4 HB2 0.02 -0.08 0.08 -0.04 2.09 2.07 1ka1A1 GLU 4 HB3 -0.00 0.06 -0.01 -0.04 1.99 1.99 1ka1A1 GLU 4 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.29 1ka1A1 GLU 4 HG3 -0.03 0.11 -0.09 -0.04 2.34 2.29 1ka1A1 ARG 5 H 0.09 0.07 -0.05 -0.55 8.46 8.02 1ka1A1 ARG 5 HA 0.11 0.15 0.47 -0.75 4.34 4.32 1ka1A1 ARG 5 HB2 0.12 0.02 0.11 -0.04 1.90 2.11 1ka1A1 ARG 5 HB3 0.31 -0.05 0.04 -0.04 1.80 2.06 1ka1A1 ARG 5 HG2 0.19 0.03 -0.13 -0.04 1.67 1.71 1ka1A1 ARG 5 HG3 0.08 0.03 0.06 -0.04 1.67 1.81 1ka1A1 ARG 5 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1ka1A1 ARG 5 HD3 0.13 -0.06 0.02 -0.04 3.22 3.27 1ka1A1 GLU 6 H 0.17 0.00 -0.34 -0.55 8.60 7.89 1ka1A1 GLU 6 HA 0.53 0.08 0.33 -0.75 4.29 4.48 1ka1A1 GLU 6 HB2 0.01 0.07 0.05 -0.04 2.09 2.17 1ka1A1 GLU 6 HB3 0.06 0.01 -0.06 -0.04 1.99 1.96 1ka1A1 GLU 6 HG2 -0.34 0.02 -0.03 -0.04 2.34 1.95 1ka1A1 GLU 6 HG3 -0.31 0.06 -0.03 -0.04 2.34 2.02 1ka1A1 LEU 7 H 0.06 0.52 -0.25 -0.55 8.37 8.15 1ka1A1 LEU 7 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 1ka1A1 LEU 7 HB2 -0.05 0.08 0.08 -0.04 1.64 1.71 1ka1A1 LEU 7 HB3 -0.06 0.10 0.07 -0.04 1.64 1.71 1ka1A1 LEU 7 HG -0.20 -0.01 -0.19 -0.04 1.64 1.20 1ka1A1 LEU 7 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1ka1A1 LEU 7 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.51 1ka1A1 LEU 8 H 0.04 0.45 -0.15 -0.55 8.37 8.17 1ka1A1 LEU 8 HA -0.05 0.07 0.53 -0.75 4.35 4.14 1ka1A1 LEU 8 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1ka1A1 LEU 8 HB3 0.07 0.07 0.17 -0.04 1.64 1.91 1ka1A1 LEU 8 HG -0.05 -0.02 -0.23 -0.04 1.64 1.30 1ka1A1 LEU 8 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.80 1ka1A1 LEU 8 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1ka1A1 VAL 9 H 0.16 0.59 -0.10 -0.55 8.24 8.34 1ka1A1 VAL 9 HA 0.10 0.04 0.41 -0.75 4.13 3.92 1ka1A1 VAL 9 HB 0.33 0.03 0.07 -0.04 2.12 2.52 1ka1A1 VAL 9 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 1ka1A1 VAL 9 HG23 0.16 0.04 -0.01 -0.04 0.95 1.11 1ka1A1 ALA 10 H 0.16 0.66 -0.18 -0.55 8.40 8.50 1ka1A1 ALA 10 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 1ka1A1 ALA 10 HB3 0.24 0.01 -0.01 -0.04 1.41 1.61 1ka1A1 THR 11 H 0.01 0.55 -0.32 -0.55 8.28 7.96 1ka1A1 THR 11 HA 0.09 -0.05 0.25 -0.75 4.39 3.93 1ka1A1 THR 11 HB -0.01 0.13 0.16 -0.04 4.32 4.56 1ka1A1 THR 11 HG23 0.29 -0.00 -0.13 -0.04 1.22 1.34 1ka1A1 GLN 12 H -0.19 0.63 -0.08 -0.55 8.47 8.28 1ka1A1 GLN 12 HA 0.05 0.06 0.42 -0.75 4.36 4.14 1ka1A1 GLN 12 HB2 -1.18 0.07 0.06 -0.04 2.15 1.05 1ka1A1 GLN 12 HB3 -0.52 -0.06 -0.05 -0.04 2.02 1.35 1ka1A1 GLN 12 HG2 -0.41 0.12 0.05 -0.04 2.40 2.11 1ka1A1 GLN 12 HG3 -0.99 -0.03 -0.05 -0.04 2.39 1.28 1ka1A1 GLN 12 HE21 0.07 0.10 -0.07 -0.04 6.97 7.03 1ka1A1 GLN 12 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 1ka1A1 ALA 13 H -0.04 0.70 -0.18 -0.55 8.40 8.33 1ka1A1 ALA 13 HA 0.31 0.01 0.47 -0.75 4.34 4.38 1ka1A1 ALA 13 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 1ka1A1 VAL 14 H 0.08 0.69 -0.14 -0.55 8.24 8.32 1ka1A1 VAL 14 HA 0.10 -0.06 0.47 -0.75 4.13 3.89 1ka1A1 VAL 14 HB 0.12 0.21 0.09 -0.04 2.12 2.50 1ka1A1 VAL 14 HG13 0.14 -0.04 -0.13 -0.04 0.97 0.91 1ka1A1 VAL 14 HG23 0.10 -0.01 -0.06 -0.04 0.95 0.94 1ka1A1 ARG 15 H 0.16 0.60 -0.25 -0.55 8.46 8.42 1ka1A1 ARG 15 HA 0.26 -0.04 0.31 -0.75 4.34 4.10 1ka1A1 ARG 15 HB2 0.19 0.12 0.08 -0.04 1.90 2.25 1ka1A1 ARG 15 HB3 0.29 0.08 0.15 -0.04 1.80 2.28 1ka1A1 ARG 15 HG2 0.51 -0.09 -0.22 -0.04 1.67 1.84 1ka1A1 ARG 15 HG3 0.21 -0.00 -0.05 -0.04 1.67 1.78 1ka1A1 ARG 15 HD2 0.14 -0.04 -0.10 -0.04 3.22 3.18 1ka1A1 ARG 15 HD3 0.28 -0.05 -0.06 -0.04 3.22 3.35 1ka1A1 LYS 16 H 0.14 0.62 -0.09 -0.55 8.42 8.54 1ka1A1 LYS 16 HA -0.36 0.04 0.46 -0.75 4.32 3.70 1ka1A1 LYS 16 HB2 -0.78 0.08 0.08 -0.04 1.87 1.20 1ka1A1 LYS 16 HB3 -0.23 0.06 0.08 -0.04 1.79 1.66 1ka1A1 LYS 16 HG2 -0.47 -0.05 -0.15 -0.04 1.46 0.75 1ka1A1 LYS 16 HG3 -0.82 -0.05 0.04 -0.04 1.46 0.58 1ka1A1 LYS 16 HD2 -0.90 -0.04 -0.07 -0.04 1.69 0.64 1ka1A1 LYS 16 HD3 -1.81 0.05 -0.04 -0.04 1.68 -0.16 1ka1A1 LYS 16 HE2 -0.98 0.05 -0.04 -0.04 2.99 1.98 1ka1A1 LYS 16 HE3 -0.48 -0.04 -0.06 -0.04 2.99 2.37 1ka1A1 ALA 17 H 0.03 0.57 -0.16 -0.55 8.40 8.29 1ka1A1 ALA 17 HA -0.02 -0.03 0.54 -0.75 4.34 4.07 1ka1A1 ALA 17 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1ka1A1 SER 18 H 0.13 0.64 -0.22 -0.55 8.46 8.47 1ka1A1 SER 18 HA 0.20 -0.06 0.56 -0.75 4.49 4.42 1ka1A1 SER 18 HB2 0.35 0.20 0.14 -0.04 3.95 4.60 1ka1A1 SER 18 HB3 0.31 0.01 -0.01 -0.04 3.93 4.19 1ka1A1 LEU 19 H -0.03 0.54 -0.13 -0.55 8.37 8.20 1ka1A1 LEU 19 HA -0.38 0.07 0.55 -0.75 4.35 3.84 1ka1A1 LEU 19 HB2 -1.18 0.06 0.07 -0.04 1.64 0.56 1ka1A1 LEU 19 HB3 -0.23 0.10 0.14 -0.04 1.64 1.61 1ka1A1 LEU 19 HG -0.18 -0.07 -0.17 -0.04 1.64 1.18 1ka1A1 LEU 19 HD13 -0.57 -0.00 -0.02 -0.04 0.93 0.30 1ka1A1 LEU 19 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1ka1A1 LEU 20 H -0.06 0.49 -0.14 -0.55 8.37 8.12 1ka1A1 LEU 20 HA -0.03 0.02 0.32 -0.75 4.35 3.92 1ka1A1 LEU 20 HB2 -0.07 0.09 0.10 -0.04 1.64 1.72 1ka1A1 LEU 20 HB3 -0.01 0.08 0.14 -0.04 1.64 1.80 1ka1A1 LEU 20 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 1ka1A1 LEU 20 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.66 1ka1A1 LEU 20 HD23 0.00 -0.03 -0.29 -0.04 0.89 0.53 1ka1A1 THR 21 H 0.10 0.62 -0.16 -0.55 8.28 8.29 1ka1A1 THR 21 HA 0.13 -0.07 0.39 -0.75 4.39 4.08 1ka1A1 THR 21 HB 0.03 -0.10 -0.03 -0.04 4.32 4.18 1ka1A1 THR 21 HG23 -0.04 0.01 0.00 -0.04 1.22 1.16 1ka1A1 LYS 22 H 0.24 0.59 -0.15 -0.55 8.42 8.55 1ka1A1 LYS 22 HA 0.36 -0.03 0.49 -0.75 4.32 4.38 1ka1A1 LYS 22 HB2 0.24 -0.00 0.16 -0.04 1.87 2.23 1ka1A1 LYS 22 HB3 0.12 0.09 0.21 -0.04 1.79 2.17 1ka1A1 LYS 22 HG2 0.17 0.19 0.17 -0.04 1.46 1.95 1ka1A1 LYS 22 HG3 0.11 -0.04 -0.17 -0.04 1.46 1.32 1ka1A1 LYS 22 HD2 0.19 -0.12 0.05 -0.04 1.69 1.77 1ka1A1 LYS 22 HD3 0.18 0.07 -0.10 -0.04 1.68 1.79 1ka1A1 LYS 22 HE2 0.10 0.20 0.01 -0.04 2.99 3.26 1ka1A1 LYS 22 HE3 0.09 -0.07 0.01 -0.04 2.99 2.97 1ka1A1 ARG 23 H 0.07 0.60 -0.18 -0.55 8.46 8.40 1ka1A1 ARG 23 HA 0.04 0.05 0.45 -0.75 4.34 4.13 1ka1A1 ARG 23 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 1ka1A1 ARG 23 HB3 0.01 -0.09 -0.02 -0.04 1.80 1.65 1ka1A1 ARG 23 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 1ka1A1 ARG 23 HG3 -0.02 0.12 0.07 -0.04 1.67 1.80 1ka1A1 ARG 23 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1ka1A1 ARG 23 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.03 1ka1A1 ILE 24 H 0.08 0.61 -0.06 -0.55 8.25 8.32 1ka1A1 ILE 24 HA 0.01 0.00 0.46 -0.75 4.18 3.90 1ka1A1 ILE 24 HB 0.19 0.12 0.09 -0.04 1.89 2.24 1ka1A1 ILE 24 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1ka1A1 ILE 24 HG13 0.03 0.23 0.05 -0.04 1.21 1.47 1ka1A1 ILE 24 HG23 0.12 -0.07 -0.17 -0.04 0.93 0.78 1ka1A1 ILE 24 HD13 0.03 -0.05 -0.09 -0.04 0.88 0.73 1ka1A1 GLN 25 H 0.06 0.50 -0.42 -0.55 8.47 8.06 1ka1A1 GLN 25 HA -0.69 -0.11 0.20 -0.75 4.36 3.01 1ka1A1 GLN 25 HB2 -0.05 0.12 0.15 -0.04 2.15 2.33 1ka1A1 GLN 25 HB3 -0.01 0.15 0.17 -0.04 2.02 2.28 1ka1A1 GLN 25 HG2 -0.17 -0.02 -0.03 -0.04 2.40 2.14 1ka1A1 GLN 25 HG3 -0.67 0.03 0.06 -0.04 2.39 1.77 1ka1A1 GLN 25 HE21 0.31 0.34 -0.17 -0.04 6.97 7.41 1ka1A1 GLN 25 HE22 -0.07 0.21 0.12 -0.04 7.69 7.91 1ka1A1 SER 26 H -0.05 0.25 -0.09 -0.55 8.46 8.03 1ka1A1 SER 26 HA -0.05 0.04 0.47 -0.75 4.49 4.20 1ka1A1 SER 26 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 1ka1A1 SER 26 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 1ka1A1 GLU 27 H -0.03 0.58 -0.15 -0.55 8.60 8.45 1ka1A1 GLU 27 HA 0.08 0.14 0.73 -0.75 4.29 4.48 1ka1A1 GLU 27 HB2 -0.07 0.01 0.12 -0.04 2.09 2.11 1ka1A1 GLU 27 HB3 -0.20 -0.04 0.06 -0.04 1.99 1.77 1ka1A1 GLU 27 HG2 -0.06 0.01 0.00 -0.04 2.34 2.25 1ka1A1 GLU 27 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 1ka1A1 VAL 28 H -0.03 0.49 0.05 -0.55 8.24 8.19 1ka1A1 VAL 28 HA 0.04 -0.02 0.44 -0.75 4.13 3.84 1ka1A1 VAL 28 HB -0.13 0.28 0.09 -0.04 2.12 2.32 1ka1A1 VAL 28 HG13 0.10 -0.02 -0.22 -0.04 0.97 0.79 1ka1A1 VAL 28 HG23 0.12 -0.04 0.01 -0.04 0.95 1.00 1ka1A1 ILE 29 H -0.10 0.60 -0.01 -0.55 8.25 8.19 1ka1A1 ILE 29 HA -0.03 0.01 0.44 -0.75 4.18 3.85 1ka1A1 ILE 29 HB -0.04 0.02 0.02 -0.04 1.89 1.85 1ka1A1 ILE 29 HG12 -0.01 -0.32 -0.27 -0.04 1.49 0.84 1ka1A1 ILE 29 HG13 -0.01 0.04 -0.14 -0.04 1.21 1.06 1ka1A1 ILE 29 HG23 -0.17 0.09 0.08 -0.04 0.93 0.89 1ka1A1 ILE 29 HD13 -0.05 0.06 0.10 -0.04 0.88 0.95 1ka1A1 SER 30 H 0.07 0.23 -0.52 -0.55 8.46 7.69 1ka1A1 SER 30 HA -0.02 0.06 0.45 -0.75 4.49 4.22 1ka1A1 SER 30 HB2 -0.05 -0.08 0.10 -0.04 3.95 3.89 1ka1A1 SER 30 HB3 0.07 0.19 0.19 -0.04 3.93 4.35 1ka1A1 HIS 31 H 0.22 0.46 -0.25 -0.55 8.41 8.29 1ka1A1 HIS 31 HA 0.01 0.16 0.82 -0.75 4.63 4.87 1ka1A1 HIS 31 HB2 0.00 0.07 0.17 -0.04 3.26 3.46 1ka1A1 HIS 31 HB3 0.01 -0.14 0.22 -0.04 3.20 3.24 1ka1A1 HIS 31 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 1ka1A1 HIS 31 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 1ka1A1 LYS 32 H 0.04 0.40 -0.47 -0.55 8.42 7.83 1ka1A1 ASP 33 H 0.07 0.12 -0.45 -0.55 8.40 7.59 1ka1A1 SER 34 H 0.09 0.19 0.33 -0.55 8.46 8.52 1ka1A1 SER 34 HA 0.11 0.23 0.95 -0.75 4.49 5.03 1ka1A1 SER 34 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 1ka1A1 SER 34 HB3 0.07 0.03 0.02 -0.04 3.93 4.01 1ka1A1 THR 35 H 0.12 0.20 0.35 -0.55 8.28 8.39 1ka1A1 THR 35 HA 0.14 0.19 0.75 -0.75 4.39 4.72 1ka1A1 THR 35 HB 0.09 -0.23 0.21 -0.04 4.32 4.35 1ka1A1 THR 35 HG23 0.05 0.07 0.03 -0.04 1.22 1.33 1ka1A1 THR 36 H 0.16 0.19 -0.34 -0.55 8.28 7.74 1ka1A1 THR 36 HA 0.17 0.18 0.93 -0.75 4.39 4.92 1ka1A1 THR 36 HB 0.08 0.09 -0.07 -0.04 4.32 4.38 1ka1A1 THR 36 HG23 0.07 0.00 -0.16 -0.04 1.22 1.10 1ka1A1 ILE 37 H 0.08 0.73 0.38 -0.55 8.25 8.89 1ka1A1 ILE 37 HA -0.00 0.16 0.78 -0.75 4.18 4.37 1ka1A1 ILE 37 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 1ka1A1 ILE 37 HG12 -0.20 0.05 -0.09 -0.04 1.49 1.21 1ka1A1 ILE 37 HG13 -0.16 -0.04 -0.43 -0.04 1.21 0.53 1ka1A1 ILE 37 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1ka1A1 ILE 37 HD13 -0.82 -0.02 -0.13 -0.04 0.88 -0.13 1ka1A1 THR 38 H 0.00 0.19 0.13 -0.55 8.28 8.05 1ka1A1 THR 38 HA 0.03 0.20 0.70 -0.75 4.39 4.56 1ka1A1 THR 38 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1ka1A1 THR 38 HG23 0.02 0.06 -0.10 -0.04 1.22 1.17 1ka1A1 LYS 39 H 0.03 0.63 0.09 -0.55 8.42 8.62 1ka1A1 LYS 39 HA 0.02 0.19 0.61 -0.75 4.32 4.39 1ka1A1 LYS 39 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 1ka1A1 LYS 39 HB3 0.04 -0.13 0.15 -0.04 1.79 1.81 1ka1A1 LYS 39 HG2 0.03 0.04 -0.14 -0.04 1.46 1.34 1ka1A1 LYS 39 HG3 0.02 0.11 -0.18 -0.04 1.46 1.37 1ka1A1 LYS 39 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1ka1A1 LYS 39 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.55 1ka1A1 LYS 39 HE2 0.00 0.07 -0.17 -0.04 2.99 2.86 1ka1A1 LYS 39 HE3 0.05 -0.07 -0.05 -0.04 2.99 2.87 1ka1A1 ASN 40 H 0.03 0.17 0.15 -0.55 8.53 8.33 1ka1A1 ASN 40 HA 0.02 0.14 0.22 -0.75 4.76 4.39 1ka1A1 ASN 40 HB2 0.03 0.06 0.09 -0.04 2.88 3.02 1ka1A1 ASN 40 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 1ka1A1 ASN 40 HD21 0.04 0.01 -0.06 -0.04 7.03 6.99 1ka1A1 ASN 40 HD22 0.03 0.04 -0.09 -0.04 7.74 7.68 1ka1A1 ASP 41 H 0.05 -0.01 -0.24 -0.55 8.40 7.64 1ka1A1 ASP 41 HA 0.04 0.27 0.86 -0.75 4.63 5.05 1ka1A1 ASP 41 HB2 0.07 0.05 0.18 -0.04 2.71 2.97 1ka1A1 ASP 41 HB3 0.06 0.04 0.06 -0.04 2.70 2.82 1ka1A1 ASN 42 H 0.03 0.61 -0.35 -0.55 8.53 8.27 1ka1A1 ASN 42 HA 0.03 0.11 0.25 -0.75 4.76 4.39 1ka1A1 ASN 42 HB2 0.04 0.20 0.12 -0.04 2.88 3.19 1ka1A1 ASN 42 HB3 0.03 -0.04 0.13 -0.04 2.79 2.87 1ka1A1 ASN 42 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 1ka1A1 ASN 42 HD22 0.03 0.06 -0.23 -0.04 7.74 7.56 1ka1A1 SER 43 H 0.05 -0.09 -0.56 -0.55 8.46 7.32 1ka1A1 SER 43 HA 0.06 0.17 0.60 -0.75 4.49 4.56 1ka1A1 SER 43 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1ka1A1 SER 43 HB3 0.07 0.04 0.03 -0.04 3.93 4.03 1ka1A1 PRO 44 HA 0.04 0.37 0.83 -0.51 4.44 5.17 1ka1A1 PRO 44 HB2 0.07 -0.02 -0.10 -0.04 2.28 2.18 1ka1A1 PRO 44 HB3 0.06 0.10 0.04 -0.04 2.02 2.18 1ka1A1 PRO 44 HG2 0.07 -0.13 -0.01 -0.04 2.03 1.92 1ka1A1 PRO 44 HG3 0.07 0.06 -0.00 -0.04 2.03 2.12 1ka1A1 PRO 44 HD2 0.08 -0.03 0.23 -0.04 3.68 3.92 1ka1A1 PRO 44 HD3 0.06 0.25 0.21 -0.04 3.65 4.13 1ka1A1 VAL 45 H 0.04 0.68 0.37 -0.55 8.24 8.78 1ka1A1 VAL 45 HA -0.05 0.01 0.56 -0.75 4.13 3.90 1ka1A1 VAL 45 HB -0.07 0.07 -0.09 -0.04 2.12 1.99 1ka1A1 VAL 45 HG13 0.08 0.03 -0.11 -0.04 0.97 0.92 1ka1A1 VAL 45 HG23 -0.44 0.00 0.03 -0.04 0.95 0.50 1ka1A1 THR 46 H -0.03 0.06 0.20 -0.55 8.28 7.96 1ka1A1 THR 46 HA 0.24 0.47 1.16 -0.75 4.39 5.51 1ka1A1 THR 46 HB 0.19 0.13 0.17 -0.04 4.32 4.77 1ka1A1 THR 46 HG23 0.17 0.03 -0.19 -0.04 1.22 1.19 1ka1A1 THR 47 H 0.24 0.61 0.29 -0.55 8.28 8.87 1ka1A1 THR 47 HA 0.18 0.06 0.54 -0.75 4.39 4.41 1ka1A1 THR 47 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 1ka1A1 THR 47 HG23 -0.14 0.01 -0.16 -0.04 1.22 0.89 1ka1A1 GLY 48 H 0.09 0.14 -0.19 -0.55 8.43 7.91 1ka1A1 GLY 48 HA2 -0.01 0.13 0.38 -0.51 4.01 3.99 1ka1A1 GLY 48 HA3 -0.08 0.10 0.19 -0.51 4.01 3.71 1ka1A1 ASP 49 H -0.12 0.07 -0.18 -0.55 8.40 7.62 1ka1A1 ASP 49 HA -0.20 0.07 0.43 -0.75 4.63 4.18 1ka1A1 ASP 49 HB2 -0.37 0.10 0.14 -0.04 2.71 2.54 1ka1A1 ASP 49 HB3 -0.30 -0.00 0.04 -0.04 2.70 2.39 1ka1A1 TYR 50 H -0.00 0.42 -0.15 -0.55 8.29 8.01 1ka1A1 TYR 50 HA -0.00 0.03 0.44 -0.75 4.56 4.28 1ka1A1 TYR 50 HB2 0.10 0.09 0.10 -0.04 3.06 3.31 1ka1A1 TYR 50 HB3 0.06 -0.01 -0.05 -0.04 2.98 2.93 1ka1A1 TYR 50 HD2 0.17 0.02 -0.15 -0.04 7.15 7.16 1ka1A1 TYR 50 HE2 -0.03 0.06 -0.15 -0.04 6.85 6.69 1ka1A1 ALA 51 H 0.08 0.59 -0.09 -0.55 8.40 8.44 1ka1A1 ALA 51 HA 0.03 0.02 0.41 -0.75 4.34 4.06 1ka1A1 ALA 51 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1ka1A1 ALA 52 H -0.03 0.59 -0.18 -0.55 8.40 8.24 1ka1A1 ALA 52 HA -0.01 0.05 0.52 -0.75 4.34 4.15 1ka1A1 ALA 52 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 1ka1A1 GLN 53 H -0.02 0.47 -0.18 -0.55 8.47 8.19 1ka1A1 GLN 53 HA -0.02 -0.00 0.43 -0.75 4.36 4.01 1ka1A1 GLN 53 HB2 -0.07 -0.06 0.14 -0.04 2.15 2.13 1ka1A1 GLN 53 HB3 0.02 0.09 0.11 -0.04 2.02 2.21 1ka1A1 GLN 53 HG2 0.02 0.07 -0.12 -0.04 2.40 2.32 1ka1A1 GLN 53 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.35 1ka1A1 GLN 53 HE21 -0.03 0.42 0.04 -0.04 6.97 7.36 1ka1A1 GLN 53 HE22 0.02 0.22 0.14 -0.04 7.69 8.02 1ka1A1 THR 54 H 0.03 0.52 -0.23 -0.55 8.28 8.05 1ka1A1 THR 54 HA 0.03 -0.00 0.32 -0.75 4.39 3.99 1ka1A1 THR 54 HB 0.02 0.11 0.12 -0.04 4.32 4.54 1ka1A1 THR 54 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1ka1A1 ILE 55 H 0.00 0.58 -0.07 -0.55 8.25 8.21 1ka1A1 ILE 55 HA 0.02 0.04 0.40 -0.75 4.18 3.88 1ka1A1 ILE 55 HB -0.01 0.06 0.17 -0.04 1.89 2.08 1ka1A1 ILE 55 HG12 -0.09 -0.01 0.01 -0.04 1.49 1.36 1ka1A1 ILE 55 HG13 -0.03 0.02 0.07 -0.04 1.21 1.22 1ka1A1 ILE 55 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 1ka1A1 ILE 55 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 1ka1A1 ILE 56 H 0.01 0.52 -0.23 -0.55 8.25 8.00 1ka1A1 ILE 56 HA 0.01 0.04 0.27 -0.75 4.18 3.75 1ka1A1 ILE 56 HB -0.01 0.04 0.08 -0.04 1.89 1.95 1ka1A1 ILE 56 HG12 0.04 -0.05 -0.29 -0.04 1.49 1.15 1ka1A1 ILE 56 HG13 0.03 0.04 -0.00 -0.04 1.21 1.23 1ka1A1 ILE 56 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1ka1A1 ILE 56 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 1ka1A1 ILE 57 H -0.03 0.64 -0.01 -0.55 8.25 8.29 1ka1A1 ILE 57 HA -0.15 -0.01 0.49 -0.75 4.18 3.75 1ka1A1 ILE 57 HB 0.01 0.07 0.02 -0.04 1.89 1.95 1ka1A1 ILE 57 HG12 -0.03 -0.08 -0.06 -0.04 1.49 1.28 1ka1A1 ILE 57 HG13 -0.02 0.06 0.07 -0.04 1.21 1.28 1ka1A1 ILE 57 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.78 1ka1A1 ILE 57 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1ka1A1 ASN 58 H -0.02 0.62 -0.21 -0.55 8.53 8.38 1ka1A1 ASN 58 HA -0.13 -0.05 0.46 -0.75 4.76 4.29 1ka1A1 ASN 58 HB2 0.02 0.08 0.11 -0.04 2.88 3.05 1ka1A1 ASN 58 HB3 0.04 0.14 0.05 -0.04 2.79 2.98 1ka1A1 ASN 58 HD21 0.13 0.27 0.11 -0.04 7.03 7.49 1ka1A1 ASN 58 HD22 0.07 0.50 0.09 -0.04 7.74 8.35 1ka1A1 ALA 59 H -0.01 0.48 -0.18 -0.55 8.40 8.15 1ka1A1 ALA 59 HA -0.07 0.11 0.56 -0.75 4.34 4.18 1ka1A1 ALA 59 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 1ka1A1 ILE 60 H -0.21 0.56 -0.07 -0.55 8.25 7.98 1ka1A1 ILE 60 HA -0.22 -0.03 0.41 -0.75 4.18 3.58 1ka1A1 ILE 60 HB -0.38 0.11 0.14 -0.04 1.89 1.72 1ka1A1 ILE 60 HG12 -1.47 -0.08 -0.06 -0.04 1.49 -0.16 1ka1A1 ILE 60 HG13 -0.51 0.11 -0.01 -0.04 1.21 0.76 1ka1A1 ILE 60 HG23 -0.55 -0.01 -0.18 -0.04 0.93 0.14 1ka1A1 ILE 60 HD13 -0.68 -0.03 -0.13 -0.04 0.88 -0.01 1ka1A1 LYS 61 H -0.29 0.67 -0.20 -0.55 8.42 8.05 1ka1A1 LYS 61 HA -0.27 0.13 0.13 -0.75 4.32 3.56 1ka1A1 LYS 61 HB2 -0.80 0.07 0.09 -0.04 1.87 1.19 1ka1A1 LYS 61 HB3 -1.64 -0.08 -0.04 -0.04 1.79 -0.01 1ka1A1 LYS 61 HG2 -0.45 0.04 -0.00 -0.04 1.46 1.01 1ka1A1 LYS 61 HG3 -0.89 -0.08 -0.03 -0.04 1.46 0.42 1ka1A1 LYS 61 HD2 -0.57 0.01 0.04 -0.04 1.69 1.12 1ka1A1 LYS 61 HD3 -0.36 0.01 -0.09 -0.04 1.68 1.20 1ka1A1 LYS 61 HE2 -0.75 -0.03 0.01 -0.04 2.99 2.18 1ka1A1 LYS 61 HE3 -1.96 -0.11 0.01 -0.04 2.99 0.89 1ka1A1 SER 62 H -0.17 0.60 -0.29 -0.55 8.46 8.05 1ka1A1 SER 62 HA 0.17 -0.12 0.25 -0.75 4.49 4.04 1ka1A1 SER 62 HB2 -0.13 0.20 -0.12 -0.04 3.95 3.87 1ka1A1 SER 62 HB3 -0.07 -0.12 -0.30 -0.04 3.93 3.40 1ka1A1 ASN 63 H -0.20 0.40 -0.48 -0.55 8.53 7.71 1ka1A1 ASN 63 HA -0.33 0.11 0.85 -0.75 4.76 4.64 1ka1A1 ASN 63 HB2 -0.39 0.16 0.07 -0.04 2.88 2.67 1ka1A1 ASN 63 HB3 -0.91 -0.14 -0.00 -0.04 2.79 1.70 1ka1A1 ASN 63 HD21 -0.65 0.25 0.07 -0.04 7.03 6.65 1ka1A1 ASN 63 HD22 -0.28 0.49 0.08 -0.04 7.74 7.99 1ka1A1 PHE 64 H -0.08 0.44 -0.23 -0.55 8.34 7.93 1ka1A1 PHE 64 HA 0.03 0.07 0.68 -0.75 4.62 4.64 1ka1A1 PHE 64 HB2 0.05 0.08 0.12 -0.04 3.15 3.37 1ka1A1 PHE 64 HB3 0.11 -0.13 0.09 -0.04 3.06 3.09 1ka1A1 PHE 64 HD2 0.05 0.03 -0.00 -0.04 7.28 7.31 1ka1A1 PHE 64 HE2 0.14 -0.04 -0.08 -0.04 7.38 7.36 1ka1A1 PHE 64 HZ 0.13 -0.17 -0.30 -0.04 7.32 6.93 1ka1A1 PRO 65 HA 0.04 0.19 0.38 -0.51 4.44 4.54 1ka1A1 PRO 65 HB2 0.09 -0.04 -0.03 -0.04 2.28 2.25 1ka1A1 PRO 65 HB3 0.21 -0.01 0.07 -0.04 2.02 2.25 1ka1A1 PRO 65 HG2 0.06 -0.03 0.01 -0.04 2.03 2.02 1ka1A1 PRO 65 HG3 0.10 0.12 -0.00 -0.04 2.03 2.21 1ka1A1 PRO 65 HD2 0.08 0.03 0.06 -0.04 3.68 3.81 1ka1A1 PRO 65 HD3 0.00 0.21 -0.37 -0.04 3.65 3.46 1ka1A1 ASP 66 H 0.08 0.04 -0.32 -0.55 8.40 7.65 1ka1A1 ASP 66 HA 0.01 0.20 0.73 -0.75 4.63 4.80 1ka1A1 ASP 66 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.65 1ka1A1 ASP 66 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1ka1A1 ASP 67 H 0.05 0.47 -0.23 -0.55 8.40 8.14 1ka1A1 ASP 67 HA 0.05 -0.03 0.28 -0.75 4.63 4.17 1ka1A1 ASP 67 HB2 0.18 0.23 0.06 -0.04 2.71 3.14 1ka1A1 ASP 67 HB3 0.40 0.01 -0.04 -0.04 2.70 3.03 1ka1A1 LYS 68 H 0.02 0.11 0.25 -0.55 8.42 8.24 1ka1A1 LYS 68 HA -0.07 0.18 0.78 -0.75 4.32 4.46 1ka1A1 LYS 68 HB2 -0.28 0.02 0.24 -0.04 1.87 1.81 1ka1A1 LYS 68 HB3 -0.88 -0.06 0.09 -0.04 1.79 0.91 1ka1A1 LYS 68 HG2 -0.37 0.01 0.06 -0.04 1.46 1.12 1ka1A1 LYS 68 HG3 -0.18 0.07 0.10 -0.04 1.46 1.40 1ka1A1 LYS 68 HD2 -0.94 -0.04 0.02 -0.04 1.69 0.70 1ka1A1 LYS 68 HD3 -0.34 -0.03 0.03 -0.04 1.68 1.31 1ka1A1 LYS 68 HE2 -0.08 -0.02 0.07 -0.04 2.99 2.92 1ka1A1 LYS 68 HE3 -0.10 0.14 0.19 -0.04 2.99 3.18 1ka1A1 VAL 69 H 0.10 0.32 0.23 -0.55 8.24 8.35 1ka1A1 VAL 69 HA 0.36 0.13 0.94 -0.75 4.13 4.79 1ka1A1 VAL 69 HB 0.12 0.21 0.05 -0.04 2.12 2.46 1ka1A1 VAL 69 HG13 0.13 -0.04 -0.29 -0.04 0.97 0.73 1ka1A1 VAL 69 HG23 0.03 0.01 -0.29 -0.04 0.95 0.67 1ka1A1 VAL 70 H 0.42 0.74 0.27 -0.55 8.24 9.13 1ka1A1 VAL 70 HA 0.21 0.34 0.87 -0.75 4.13 4.80 1ka1A1 VAL 70 HB 0.46 -0.10 0.27 -0.04 2.12 2.71 1ka1A1 VAL 70 HG13 0.44 0.01 -0.09 -0.04 0.97 1.29 1ka1A1 VAL 70 HG23 0.09 0.03 -0.22 -0.04 0.95 0.82 1ka1A1 GLY 71 H 0.05 0.87 0.32 -0.55 8.43 9.12 1ka1A1 GLY 71 HA2 -0.13 0.20 1.08 -0.51 4.01 4.65 1ka1A1 GLY 71 HA3 -0.07 -0.01 0.43 -0.51 4.01 3.84 1ka1A1 GLU 72 H -0.62 0.24 0.32 -0.55 8.60 8.00 1ka1A1 GLU 72 HA -1.37 0.08 0.35 -0.75 4.29 2.60 1ka1A1 GLU 72 HB2 -1.64 -0.03 0.21 -0.04 2.09 0.59 1ka1A1 GLU 72 HB3 -0.56 -0.08 0.19 -0.04 1.99 1.50 1ka1A1 GLU 72 HG2 -0.24 0.01 -0.23 -0.04 2.34 1.84 1ka1A1 GLU 72 HG3 -0.26 0.03 0.09 -0.04 2.34 2.15 1ka1A1 GLU 73 H -0.23 0.01 -0.10 -0.55 8.60 7.73 1ka1A1 GLU 73 HA -0.10 0.15 0.65 -0.75 4.29 4.23 1ka1A1 GLU 73 HB2 -0.11 0.02 -0.03 -0.04 2.09 1.93 1ka1A1 GLU 73 HB3 -0.14 0.02 0.04 -0.04 1.99 1.86 1ka1A1 GLU 73 HG2 -0.28 -0.08 0.01 -0.04 2.34 1.95 1ka1A1 GLU 73 HG3 -0.50 -0.05 -0.10 -0.04 2.34 1.65 1ka1A1 SER 74 H 0.13 0.21 0.18 -0.55 8.46 8.44 1ka1A1 SER 74 HA 0.05 0.23 0.69 -0.75 4.49 4.71 1ka1A1 SER 74 HB2 0.03 0.17 -0.08 -0.04 3.95 4.03 1ka1A1 SER 74 HB3 0.05 -0.01 0.04 -0.04 3.93 3.98 1ka1A1 SER 75 H 0.02 0.21 0.07 -0.55 8.46 8.21 1ka1A1 SER 75 HA -0.11 0.15 0.54 -0.75 4.49 4.31 1ka1A1 SER 75 HB2 -0.07 -0.04 0.11 -0.04 3.95 3.91 1ka1A1 SER 75 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 1ka1A1 SER 76 H -0.00 0.04 -0.27 -0.55 8.46 7.68 1ka1A1 SER 76 HA -0.03 0.00 0.32 -0.75 4.49 4.04 1ka1A1 SER 76 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 1ka1A1 SER 76 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.91 1ka1A1 GLY 77 H -0.03 0.11 0.16 -0.55 8.43 8.12 1ka1A1 GLY 77 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 1ka1A1 GLY 77 HA3 -0.04 0.11 0.48 -0.51 4.01 4.04 1ka1A1 LEU 78 H -0.10 0.49 -0.40 -0.55 8.37 7.82 1ka1A1 LEU 78 HA -0.18 0.00 0.44 -0.75 4.35 3.85 1ka1A1 LEU 78 HB2 -0.11 0.02 0.07 -0.04 1.64 1.58 1ka1A1 LEU 78 HB3 -0.07 -0.09 -0.02 -0.04 1.64 1.42 1ka1A1 LEU 78 HG -0.26 0.16 -0.09 -0.04 1.64 1.40 1ka1A1 LEU 78 HD13 -0.61 -0.03 -0.05 -0.04 0.93 0.21 1ka1A1 LEU 78 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.16 1ka1A1 SER 79 H -0.03 0.09 0.21 -0.55 8.46 8.19 1ka1A1 SER 79 HA -0.00 0.20 0.57 -0.75 4.49 4.51 1ka1A1 SER 79 HB2 0.02 -0.03 0.18 -0.04 3.95 4.08 1ka1A1 SER 79 HB3 0.01 0.19 0.17 -0.04 3.93 4.26 1ka1A1 ASP 80 H 0.01 0.23 0.18 -0.55 8.40 8.28 1ka1A1 ASP 80 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1ka1A1 ASP 80 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 1ka1A1 ASP 80 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1ka1A1 ALA 81 H 0.03 0.11 -0.10 -0.55 8.40 7.90 1ka1A1 ALA 81 HA 0.01 0.11 0.53 -0.75 4.34 4.24 1ka1A1 ALA 81 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 1ka1A1 PHE 82 H 0.15 0.05 -0.32 -0.55 8.34 7.66 1ka1A1 PHE 82 HA -0.02 0.15 0.51 -0.75 4.62 4.50 1ka1A1 PHE 82 HB2 -0.03 -0.00 0.09 -0.04 3.15 3.17 1ka1A1 PHE 82 HB3 -0.08 0.03 0.07 -0.04 3.06 3.04 1ka1A1 PHE 82 HD2 -0.09 0.05 -0.13 -0.04 7.28 7.07 1ka1A1 PHE 82 HE2 -0.00 0.03 -0.17 -0.04 7.38 7.20 1ka1A1 PHE 82 HZ 0.16 -0.07 -0.27 -0.04 7.32 7.11 1ka1A1 VAL 83 H 0.08 0.56 -0.10 -0.55 8.24 8.24 1ka1A1 VAL 83 HA -0.01 0.03 0.46 -0.75 4.13 3.85 1ka1A1 VAL 83 HB 0.00 0.03 0.11 -0.04 2.12 2.22 1ka1A1 VAL 83 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 1ka1A1 VAL 83 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 1ka1A1 SER 84 H -0.02 0.61 -0.19 -0.55 8.46 8.32 1ka1A1 SER 84 HA -0.03 -0.01 0.44 -0.75 4.49 4.13 1ka1A1 SER 84 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1ka1A1 SER 84 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.91 1ka1A1 GLY 85 H -0.14 0.36 -0.39 -0.55 8.43 7.72 1ka1A1 GLY 85 HA2 -0.11 0.05 0.50 -0.51 4.01 3.94 1ka1A1 GLY 85 HA3 -0.22 0.09 0.32 -0.51 4.01 3.69 1ka1A1 ILE 86 H -0.20 0.42 -0.09 -0.55 8.25 7.84 1ka1A1 ILE 86 HA -0.09 0.01 0.49 -0.75 4.18 3.83 1ka1A1 ILE 86 HB -0.05 0.14 0.16 -0.04 1.89 2.10 1ka1A1 ILE 86 HG12 0.05 -0.02 0.05 -0.04 1.49 1.53 1ka1A1 ILE 86 HG13 -0.25 0.08 0.07 -0.04 1.21 1.07 1ka1A1 ILE 86 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.69 1ka1A1 ILE 86 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1ka1A1 LEU 87 H -0.05 0.57 -0.12 -0.55 8.37 8.22 1ka1A1 LEU 87 HA -0.03 0.03 0.42 -0.75 4.35 4.01 1ka1A1 LEU 87 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1ka1A1 LEU 87 HB3 -0.03 0.07 0.09 -0.04 1.64 1.72 1ka1A1 LEU 87 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 1ka1A1 LEU 87 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.75 1ka1A1 LEU 87 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1ka1A1 ASN 88 H -0.05 0.57 -0.19 -0.55 8.53 8.31 1ka1A1 ASN 88 HA -0.04 0.01 0.51 -0.75 4.76 4.49 1ka1A1 ASN 88 HB2 -0.04 0.04 0.14 -0.04 2.88 2.97 1ka1A1 ASN 88 HB3 -0.06 0.06 0.18 -0.04 2.79 2.93 1ka1A1 ASN 88 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.89 1ka1A1 ASN 88 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.62 1ka1A1 GLU 89 H -0.06 0.59 -0.14 -0.55 8.60 8.43 1ka1A1 GLU 89 HA -0.04 0.02 0.38 -0.75 4.29 3.89 1ka1A1 GLU 89 HB2 -0.05 0.09 0.13 -0.04 2.09 2.22 1ka1A1 GLU 89 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1ka1A1 GLU 89 HG2 -0.08 0.19 0.07 -0.04 2.34 2.49 1ka1A1 GLU 89 HG3 -0.05 -0.12 -0.04 -0.04 2.34 2.09 1ka1A1 ILE 90 H -0.04 0.50 -0.22 -0.55 8.25 7.94 1ka1A1 ILE 90 HA -0.06 -0.00 0.41 -0.75 4.18 3.78 1ka1A1 ILE 90 HB -0.03 0.13 0.17 -0.04 1.89 2.11 1ka1A1 ILE 90 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 1ka1A1 ILE 90 HG13 -0.03 0.10 0.07 -0.04 1.21 1.31 1ka1A1 ILE 90 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1ka1A1 ILE 90 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1ka1A1 LYS 91 H -0.03 0.61 -0.06 -0.55 8.42 8.38 1ka1A1 LYS 91 HA -0.03 0.03 0.42 -0.75 4.32 3.99 1ka1A1 LYS 91 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 1ka1A1 LYS 91 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 1ka1A1 LYS 91 HG2 -0.02 0.20 0.05 -0.04 1.46 1.65 1ka1A1 LYS 91 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1ka1A1 LYS 91 HD2 -0.03 -0.08 -0.14 -0.04 1.69 1.39 1ka1A1 LYS 91 HD3 -0.01 0.09 0.01 -0.04 1.68 1.72 1ka1A1 LYS 91 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1ka1A1 LYS 91 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 1ka1A1 ALA 92 H -0.03 0.71 -0.05 -0.55 8.40 8.48 1ka1A1 ALA 92 HA -0.02 0.02 0.52 -0.75 4.34 4.10 1ka1A1 ALA 92 HB3 -0.03 0.00 0.08 -0.04 1.41 1.43 1ka1A1 ASN 93 H -0.04 0.62 -0.16 -0.55 8.53 8.40 1ka1A1 ASN 93 HA -0.02 0.01 0.51 -0.75 4.76 4.51 1ka1A1 ASN 93 HB2 -0.05 0.02 0.13 -0.04 2.88 2.94 1ka1A1 ASN 93 HB3 -0.08 0.13 0.16 -0.04 2.79 2.96 1ka1A1 ASN 93 HD21 -0.21 0.11 0.03 -0.04 7.03 6.92 1ka1A1 ASN 93 HD22 -0.20 0.02 -0.09 -0.04 7.74 7.44 1ka1A1 ASP 94 H -0.05 0.54 -0.14 -0.55 8.40 8.20 1ka1A1 ASP 94 HA -0.05 -0.01 0.37 -0.75 4.63 4.18 1ka1A1 ASP 94 HB2 -0.03 0.13 0.15 -0.04 2.71 2.92 1ka1A1 ASP 94 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.58 1ka1A1 GLU 95 H -0.01 0.43 -0.31 -0.55 8.60 8.16 1ka1A1 GLU 95 HA 0.00 0.02 0.39 -0.75 4.29 3.94 1ka1A1 GLU 95 HB2 -0.01 0.04 0.12 -0.04 2.09 2.21 1ka1A1 GLU 95 HB3 -0.01 0.12 0.13 -0.04 1.99 2.19 1ka1A1 GLU 95 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.32 1ka1A1 GLU 95 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1ka1A1 VAL 96 H 0.01 0.36 -0.13 -0.55 8.24 7.93 1ka1A1 VAL 96 HA -0.01 0.05 0.58 -0.75 4.13 4.00 1ka1A1 VAL 96 HB 0.03 0.09 0.15 -0.04 2.12 2.35 1ka1A1 VAL 96 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1ka1A1 VAL 96 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1ka1A1 TYR 97 H 0.13 0.68 -0.02 -0.55 8.29 8.53 1ka1A1 TYR 97 HA 0.17 0.03 0.30 -0.75 4.56 4.31 1ka1A1 TYR 97 HB2 -0.05 0.05 0.08 -0.04 3.06 3.10 1ka1A1 TYR 97 HB3 -0.06 0.01 0.10 -0.04 2.98 2.99 1ka1A1 TYR 97 HD2 -0.07 -0.01 -0.16 -0.04 7.15 6.87 1ka1A1 TYR 97 HE2 0.14 -0.01 -0.19 -0.04 6.85 6.76 1ka1A1 ASN 98 H 0.12 0.72 -0.03 -0.55 8.53 8.78 1ka1A1 ASN 98 HA 0.07 -0.01 0.43 -0.75 4.76 4.50 1ka1A1 ASN 98 HB2 0.04 0.12 0.08 -0.04 2.88 3.08 1ka1A1 ASN 98 HB3 0.05 -0.05 0.07 -0.04 2.79 2.82 1ka1A1 ASN 98 HD21 0.05 -0.05 -0.00 -0.04 7.03 6.98 1ka1A1 ASN 98 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1ka1A1 LYS 99 H -0.04 0.31 -0.45 -0.55 8.42 7.69 1ka1A1 LYS 99 HA -0.05 -0.00 0.35 -0.75 4.32 3.86 1ka1A1 LYS 99 HB2 -0.11 0.15 0.07 -0.04 1.87 1.94 1ka1A1 LYS 99 HB3 -0.09 -0.08 -0.01 -0.04 1.79 1.57 1ka1A1 LYS 99 HG2 -0.04 -0.10 0.06 -0.04 1.46 1.35 1ka1A1 LYS 99 HG3 -0.03 0.38 0.19 -0.04 1.46 1.95 1ka1A1 LYS 99 HD2 -0.04 -0.00 0.07 -0.04 1.69 1.67 1ka1A1 LYS 99 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.55 1ka1A1 LYS 99 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.88 1ka1A1 LYS 99 HE3 -0.02 0.07 0.00 -0.04 2.99 3.00 1ka1A1 ASN 100 H -0.24 0.21 -0.40 -0.55 8.53 7.54 1ka1A1 ASN 100 HA -0.33 0.16 0.69 -0.75 4.76 4.52 1ka1A1 ASN 100 HB2 -0.88 0.11 0.08 -0.04 2.88 2.15 1ka1A1 ASN 100 HB3 -1.33 -0.05 -0.01 -0.04 2.79 1.36 1ka1A1 ASN 100 HD21 -0.15 -0.06 -0.05 -0.04 7.03 6.73 1ka1A1 ASN 100 HD22 -0.26 0.02 -0.03 -0.04 7.74 7.44 1ka1A1 TYR 101 H -0.31 0.61 0.19 -0.55 8.29 8.23 1ka1A1 TYR 101 HA -0.15 0.22 0.80 -0.75 4.56 4.67 1ka1A1 TYR 101 HB2 -1.22 -0.03 0.02 -0.04 3.06 1.79 1ka1A1 TYR 101 HB3 -0.36 0.03 0.08 -0.04 2.98 2.69 1ka1A1 TYR 101 HD2 -0.16 0.08 -0.03 -0.04 7.15 7.00 1ka1A1 TYR 101 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.70 1ka1A1 LYS 102 H -0.08 0.12 -0.05 -0.55 8.42 7.86 1ka1A1 LYS 102 HA 0.17 -0.03 0.37 -0.75 4.32 4.08 1ka1A1 LYS 102 HB2 0.04 0.09 0.15 -0.04 1.87 2.10 1ka1A1 LYS 102 HB3 0.03 0.01 0.03 -0.04 1.79 1.81 1ka1A1 LYS 102 HG2 0.11 -0.01 -0.34 -0.04 1.46 1.18 1ka1A1 LYS 102 HG3 0.16 -0.03 -0.01 -0.04 1.46 1.54 1ka1A1 LYS 102 HD2 0.04 0.10 0.01 -0.04 1.69 1.81 1ka1A1 LYS 102 HD3 0.05 -0.05 -0.07 -0.04 1.68 1.57 1ka1A1 LYS 102 HE2 0.10 0.00 -0.03 -0.04 2.99 3.02 1ka1A1 LYS 102 HE3 0.09 -0.01 -0.00 -0.04 2.99 3.03 1ka1A1 LYS 103 H 0.30 0.11 0.16 -0.55 8.42 8.43 1ka1A1 LYS 103 HA 0.10 0.11 0.75 -0.75 4.32 4.53 1ka1A1 LYS 103 HB2 0.12 0.11 0.00 -0.04 1.87 2.06 1ka1A1 LYS 103 HB3 0.23 -0.07 0.11 -0.04 1.79 2.02 1ka1A1 LYS 103 HG2 -0.03 -0.06 -0.10 -0.04 1.46 1.23 1ka1A1 LYS 103 HG3 0.16 0.10 -0.40 -0.04 1.46 1.28 1ka1A1 LYS 103 HD2 0.07 -0.06 0.02 -0.04 1.69 1.68 1ka1A1 LYS 103 HD3 0.06 0.05 -0.03 -0.04 1.68 1.71 1ka1A1 LYS 103 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 1ka1A1 LYS 103 HE3 0.06 0.06 -0.08 -0.04 2.99 3.00 1ka1A1 ASP 104 H 0.08 0.16 0.07 -0.55 8.40 8.16 1ka1A1 ASP 104 HA 0.09 0.00 0.47 -0.75 4.63 4.43 1ka1A1 ASP 104 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 1ka1A1 ASP 104 HB3 0.05 0.02 0.08 -0.04 2.70 2.81 1ka1A1 ASP 105 H 0.07 0.11 0.17 -0.55 8.40 8.19 1ka1A1 ASP 105 HA 0.03 -0.02 0.30 -0.75 4.63 4.19 1ka1A1 ASP 105 HB2 0.04 -0.07 -0.22 -0.04 2.71 2.42 1ka1A1 ASP 105 HB3 0.06 0.16 0.03 -0.04 2.70 2.91 1ka1A1 PHE 106 H 0.13 0.24 -0.15 -0.55 8.34 8.01 1ka1A1 PHE 106 HA -0.06 0.14 0.77 -0.75 4.62 4.71 1ka1A1 PHE 106 HB2 -0.03 0.08 -0.21 -0.04 3.15 2.96 1ka1A1 PHE 106 HB3 -0.00 0.05 -0.08 -0.04 3.06 2.99 1ka1A1 PHE 106 HD2 -0.29 -0.01 -0.17 -0.04 7.28 6.77 1ka1A1 PHE 106 HE2 -1.03 -0.06 -0.20 -0.04 7.38 6.04 1ka1A1 PHE 106 HZ -0.36 -0.01 -0.06 -0.04 7.32 6.85 1ka1A1 LEU 107 H -1.01 0.21 0.06 -0.55 8.37 7.08 1ka1A1 LEU 107 HA -0.20 0.15 1.05 -0.75 4.35 4.59 1ka1A1 LEU 107 HB2 -0.37 0.02 0.01 -0.04 1.64 1.27 1ka1A1 LEU 107 HB3 -0.18 0.19 -0.03 -0.04 1.64 1.58 1ka1A1 LEU 107 HG -0.17 -0.06 -0.21 -0.04 1.64 1.15 1ka1A1 LEU 107 HD13 -0.11 0.01 -0.02 -0.04 0.93 0.77 1ka1A1 LEU 107 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.80 1ka1A1 PHE 108 H 0.13 0.14 0.15 -0.55 8.34 8.21 1ka1A1 PHE 108 HA -0.06 0.15 0.68 -0.75 4.62 4.64 1ka1A1 PHE 108 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1ka1A1 PHE 108 HB3 0.00 0.00 -0.01 -0.04 3.06 3.01 1ka1A1 PHE 108 HD2 0.12 0.02 -0.02 -0.04 7.28 7.35 1ka1A1 PHE 108 HE2 0.20 0.02 -0.12 -0.04 7.38 7.45 1ka1A1 PHE 108 HZ 0.09 0.08 -0.09 -0.04 7.32 7.37 1ka1A1 THR 109 H 0.03 0.15 0.07 -0.55 8.28 7.98 1ka1A1 THR 109 HA 0.07 0.26 0.68 -0.75 4.39 4.65 1ka1A1 THR 109 HB 0.07 0.11 0.13 -0.04 4.32 4.58 1ka1A1 THR 109 HG23 0.08 -0.00 -0.27 -0.04 1.22 0.98 1ka1A1 ASN 110 H 0.07 0.44 -0.03 -0.55 8.53 8.47 1ka1A1 ASN 110 HA -0.00 0.14 0.31 -0.75 4.76 4.45 1ka1A1 ASN 110 HB2 -0.02 -0.09 0.19 -0.04 2.88 2.92 1ka1A1 ASN 110 HB3 -0.03 0.21 -0.14 -0.04 2.79 2.79 1ka1A1 ASN 110 HD21 0.07 0.06 0.03 -0.04 7.03 7.14 1ka1A1 ASN 110 HD22 -0.02 0.14 0.03 -0.04 7.74 7.85 1ka1A1 ASP 111 H -0.03 0.19 0.09 -0.55 8.40 8.11 1ka1A1 ASP 111 HA -0.03 0.10 0.32 -0.75 4.63 4.27 1ka1A1 ASP 111 HB2 -0.05 -0.00 0.07 -0.04 2.71 2.69 1ka1A1 ASP 111 HB3 -0.05 0.03 0.01 -0.04 2.70 2.66 1ka1A1 GLN 112 H -0.11 0.07 -0.17 -0.55 8.47 7.71 1ka1A1 GLN 112 HA -0.27 0.09 0.39 -0.75 4.36 3.82 1ka1A1 GLN 112 HB2 -0.25 -0.02 0.05 -0.04 2.15 1.89 1ka1A1 GLN 112 HB3 -0.41 0.03 0.01 -0.04 2.02 1.60 1ka1A1 GLN 112 HG2 -1.98 0.03 -0.19 -0.04 2.40 0.22 1ka1A1 GLN 112 HG3 -0.50 -0.03 0.05 -0.04 2.39 1.87 1ka1A1 GLN 112 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ka1A1 GLN 112 HE22 -0.17 -0.03 -0.02 -0.04 7.69 7.43 1ka1A1 PHE 113 H -0.02 -0.00 -0.47 -0.55 8.34 7.28 1ka1A1 PHE 113 HA 0.04 0.15 0.82 -0.75 4.62 4.87 1ka1A1 PHE 113 HB2 -0.00 0.00 0.08 -0.04 3.15 3.19 1ka1A1 PHE 113 HB3 0.04 -0.01 0.06 -0.04 3.06 3.12 1ka1A1 PHE 113 HD2 0.06 -0.03 -0.18 -0.04 7.28 7.08 1ka1A1 PHE 113 HE2 0.11 0.04 -0.08 -0.04 7.38 7.42 1ka1A1 PHE 113 HZ -0.06 0.07 -0.02 -0.04 7.32 7.27 1ka1A1 PRO 114 HA 0.05 0.16 0.43 -0.51 4.44 4.57 1ka1A1 PRO 114 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.14 1ka1A1 PRO 114 HB3 0.01 0.12 0.02 -0.04 2.02 2.13 1ka1A1 PRO 114 HG2 0.03 -0.23 0.01 -0.04 2.03 1.80 1ka1A1 PRO 114 HG3 -0.00 0.09 0.00 -0.04 2.03 2.08 1ka1A1 PRO 114 HD2 0.05 0.04 0.09 -0.04 3.68 3.82 1ka1A1 PRO 114 HD3 -0.03 0.34 -0.51 -0.04 3.65 3.41 1ka1A1 LEU 115 H 0.09 0.07 -0.20 -0.55 8.37 7.78 1ka1A1 LEU 115 HA 0.05 -0.11 0.20 -0.75 4.35 3.74 1ka1A1 LEU 115 HB2 0.07 0.07 -0.18 -0.04 1.64 1.56 1ka1A1 LEU 115 HB3 0.04 0.17 -0.05 -0.04 1.64 1.76 1ka1A1 LEU 115 HG 0.01 0.00 -0.01 -0.04 1.64 1.61 1ka1A1 LEU 115 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.74 1ka1A1 LEU 115 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1ka1A1 LYS 116 H 0.03 -0.11 -0.04 -0.55 8.42 7.74 1ka1A1 LYS 116 HA 0.01 0.34 0.97 -0.75 4.32 4.89 1ka1A1 LYS 116 HB2 0.01 0.13 -0.19 -0.04 1.87 1.78 1ka1A1 LYS 116 HB3 0.01 -0.08 -0.03 -0.04 1.79 1.64 1ka1A1 LYS 116 HG2 0.00 -0.08 -0.15 -0.04 1.46 1.19 1ka1A1 LYS 116 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 1ka1A1 LYS 116 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 1ka1A1 LYS 116 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1ka1A1 LYS 116 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ka1A1 LYS 116 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1ka1A1 SER 117 H 0.01 -0.06 0.12 -0.55 8.46 7.98 1ka1A1 SER 117 HA -0.00 0.33 0.79 -0.75 4.49 4.85 1ka1A1 SER 117 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 1ka1A1 SER 117 HB3 0.00 0.15 -0.01 -0.04 3.93 4.03 1ka1A1 LEU 118 H -0.00 0.24 0.15 -0.55 8.37 8.21 1ka1A1 LEU 118 HA -0.01 0.14 0.43 -0.75 4.35 4.16 1ka1A1 LEU 118 HB2 -0.01 0.00 0.08 -0.04 1.64 1.68 1ka1A1 LEU 118 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1ka1A1 LEU 118 HG -0.01 0.01 0.10 -0.04 1.64 1.70 1ka1A1 LEU 118 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1ka1A1 LEU 118 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.68 1ka1A1 GLU 119 H -0.00 0.10 -0.13 -0.55 8.60 8.02 1ka1A1 GLU 119 HA -0.01 0.11 0.44 -0.75 4.29 4.08 1ka1A1 GLU 119 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 1ka1A1 GLU 119 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 1ka1A1 GLU 119 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 1ka1A1 GLU 119 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1ka1A1 ASP 120 H 0.01 0.01 -0.31 -0.55 8.40 7.56 1ka1A1 ASP 120 HA 0.04 0.13 0.39 -0.75 4.63 4.44 1ka1A1 ASP 120 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 1ka1A1 ASP 120 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 1ka1A1 VAL 121 H 0.01 0.38 -0.24 -0.55 8.24 7.84 1ka1A1 VAL 121 HA 0.02 0.06 0.40 -0.75 4.13 3.85 1ka1A1 VAL 121 HB -0.00 0.09 0.12 -0.04 2.12 2.28 1ka1A1 VAL 121 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.78 1ka1A1 VAL 121 HG23 0.00 0.04 -0.08 -0.04 0.95 0.88 1ka1A1 ARG 122 H -0.01 0.46 -0.14 -0.55 8.46 8.21 1ka1A1 ARG 122 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 1ka1A1 ARG 122 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 1ka1A1 ARG 122 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.67 1ka1A1 ARG 122 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.59 1ka1A1 ARG 122 HG3 -0.02 0.12 0.05 -0.04 1.67 1.78 1ka1A1 ARG 122 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.07 1ka1A1 ARG 122 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.12 1ka1A1 GLN 123 H -0.04 0.54 -0.13 -0.55 8.47 8.29 1ka1A1 GLN 123 HA -0.19 0.00 0.36 -0.75 4.36 3.78 1ka1A1 GLN 123 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 1ka1A1 GLN 123 HB3 -0.02 0.05 0.16 -0.04 2.02 2.16 1ka1A1 GLN 123 HG2 -0.48 0.04 -0.28 -0.04 2.40 1.64 1ka1A1 GLN 123 HG3 -0.34 -0.03 0.00 -0.04 2.39 1.98 1ka1A1 GLN 123 HE21 0.15 0.02 -0.01 -0.04 6.97 7.09 1ka1A1 GLN 123 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1ka1A1 ILE 124 H 0.00 0.57 -0.15 -0.55 8.25 8.13 1ka1A1 ILE 124 HA 0.21 0.07 0.41 -0.75 4.18 4.11 1ka1A1 ILE 124 HB 0.05 0.04 0.13 -0.04 1.89 2.08 1ka1A1 ILE 124 HG12 0.13 0.12 0.07 -0.04 1.49 1.77 1ka1A1 ILE 124 HG13 0.10 -0.05 -0.03 -0.04 1.21 1.19 1ka1A1 ILE 124 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 1ka1A1 ILE 124 HD13 0.22 -0.00 -0.06 -0.04 0.88 1.00 1ka1A1 ILE 125 H 0.01 0.60 -0.08 -0.55 8.25 8.23 1ka1A1 ILE 125 HA 0.05 0.01 0.33 -0.75 4.18 3.83 1ka1A1 ILE 125 HB 0.02 0.08 0.11 -0.04 1.89 2.06 1ka1A1 ILE 125 HG12 0.13 -0.04 -0.04 -0.04 1.49 1.50 1ka1A1 ILE 125 HG13 0.06 0.11 0.04 -0.04 1.21 1.38 1ka1A1 ILE 125 HG23 0.12 -0.03 -0.33 -0.04 0.93 0.65 1ka1A1 ILE 125 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.73 1ka1A1 ASP 126 H -0.06 0.46 -0.32 -0.55 8.40 7.94 1ka1A1 ASP 126 HA 0.01 0.06 0.42 -0.75 4.63 4.36 1ka1A1 ASP 126 HB2 -0.13 0.15 0.12 -0.04 2.71 2.81 1ka1A1 ASP 126 HB3 -0.05 -0.02 0.16 -0.04 2.70 2.74 1ka1A1 PHE 127 H 0.01 0.39 -0.34 -0.55 8.34 7.85 1ka1A1 PHE 127 HA 0.03 0.03 0.70 -0.75 4.62 4.63 1ka1A1 PHE 127 HB2 -0.04 0.20 0.12 -0.04 3.15 3.39 1ka1A1 PHE 127 HB3 -0.03 -0.03 0.11 -0.04 3.06 3.07 1ka1A1 PHE 127 HD2 -0.03 -0.03 0.05 -0.04 7.28 7.22 1ka1A1 PHE 127 HE2 0.09 -0.05 -0.04 -0.04 7.38 7.34 1ka1A1 PHE 127 HZ 0.22 -0.04 -0.02 -0.04 7.32 7.43 1ka1A1 GLY 128 H 0.10 0.52 -0.24 -0.55 8.43 8.26 1ka1A1 GLY 128 HA2 0.12 0.10 0.64 -0.51 4.01 4.36 1ka1A1 GLY 128 HA3 0.05 -0.02 0.41 -0.51 4.01 3.95 1ka1A1 ASN 129 H 0.13 0.24 -0.49 -0.55 8.53 7.86 1ka1A1 ASN 129 HA 0.08 0.17 0.46 -0.75 4.76 4.71 1ka1A1 ASN 129 HB2 0.06 -0.09 0.19 -0.04 2.88 3.01 1ka1A1 ASN 129 HB3 0.05 -0.01 0.14 -0.04 2.79 2.93 1ka1A1 ASN 129 HD21 0.06 -0.04 0.04 -0.04 7.03 7.05 1ka1A1 ASN 129 HD22 0.04 -0.09 0.07 -0.04 7.74 7.72 1ka1A1 TYR 130 H 0.23 0.48 -0.19 -0.55 8.29 8.26 1ka1A1 TYR 130 HA 0.01 0.03 0.47 -0.75 4.56 4.32 1ka1A1 TYR 130 HB2 0.05 0.03 0.04 -0.04 3.06 3.14 1ka1A1 TYR 130 HB3 0.01 -0.01 -0.37 -0.04 2.98 2.57 1ka1A1 TYR 130 HD2 -0.19 0.05 -0.06 -0.04 7.15 6.91 1ka1A1 TYR 130 HE2 -0.31 0.03 -0.08 -0.04 6.85 6.45 1ka1A1 GLU 131 H -0.67 0.13 0.19 -0.55 8.60 7.70 1ka1A1 GLU 131 HA -0.15 0.21 0.83 -0.75 4.29 4.43 1ka1A1 GLU 131 HB2 -0.25 0.03 0.11 -0.04 2.09 1.94 1ka1A1 GLU 131 HB3 -0.17 -0.07 0.18 -0.04 1.99 1.89 1ka1A1 GLU 131 HG2 -0.05 0.15 -0.13 -0.04 2.34 2.26 1ka1A1 GLU 131 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25 1ka1A1 GLY 132 H -1.70 0.01 -0.14 -0.55 8.43 6.05 1ka1A1 GLY 132 HA2 -1.46 0.05 0.18 -0.51 4.01 2.27 1ka1A1 GLY 132 HA3 -0.55 0.09 0.28 -0.51 4.01 3.32 1ka1A1 GLY 133 H -0.06 0.18 0.11 -0.55 8.43 8.10 1ka1A1 GLY 133 HA2 -0.04 0.06 0.13 -0.51 4.01 3.66 1ka1A1 GLY 133 HA3 -0.06 0.17 0.83 -0.51 4.01 4.43 1ka1A1 ARG 134 H 0.03 0.11 0.16 -0.55 8.46 8.21 1ka1A1 ARG 134 HA 0.07 0.04 0.13 -0.75 4.34 3.82 1ka1A1 ARG 134 HB2 0.01 0.12 0.12 -0.04 1.90 2.12 1ka1A1 ARG 134 HB3 0.02 -0.04 0.12 -0.04 1.80 1.86 1ka1A1 ARG 134 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1ka1A1 ARG 134 HG3 0.02 -0.02 -0.19 -0.04 1.67 1.45 1ka1A1 ARG 134 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1ka1A1 ARG 134 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1ka1A1 LYS 135 H 0.08 0.11 -0.05 -0.55 8.42 8.01 1ka1A1 LYS 135 HA 0.05 0.13 0.91 -0.75 4.32 4.65 1ka1A1 LYS 135 HB2 0.05 0.00 0.03 -0.04 1.87 1.92 1ka1A1 LYS 135 HB3 0.04 0.01 0.00 -0.04 1.79 1.80 1ka1A1 LYS 135 HG2 0.02 0.09 -0.14 -0.04 1.46 1.39 1ka1A1 LYS 135 HG3 0.03 -0.06 -0.10 -0.04 1.46 1.29 1ka1A1 LYS 135 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1ka1A1 LYS 135 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1ka1A1 LYS 135 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ka1A1 LYS 135 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1ka1A1 GLY 136 H 0.03 0.10 0.19 -0.55 8.43 8.20 1ka1A1 GLY 136 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 1ka1A1 GLY 136 HA3 0.07 0.17 0.39 -0.51 4.01 4.13 1ka1A1 ARG 137 H -0.00 0.15 0.21 -0.55 8.46 8.26 1ka1A1 ARG 137 HA -0.15 0.32 0.90 -0.75 4.34 4.66 1ka1A1 ARG 137 HB2 -0.14 -0.04 0.09 -0.04 1.90 1.76 1ka1A1 ARG 137 HB3 -0.09 -0.03 0.20 -0.04 1.80 1.85 1ka1A1 ARG 137 HG2 -0.27 0.01 -0.29 -0.04 1.67 1.08 1ka1A1 ARG 137 HG3 -0.38 0.01 -0.03 -0.04 1.67 1.23 1ka1A1 ARG 137 HD2 -0.22 -0.02 -0.02 -0.04 3.22 2.93 1ka1A1 ARG 137 HD3 -0.13 -0.01 -0.00 -0.04 3.22 3.03 1ka1A1 PHE 138 H -0.39 0.69 0.41 -0.55 8.34 8.49 1ka1A1 PHE 138 HA -0.09 0.13 0.50 -0.75 4.62 4.40 1ka1A1 PHE 138 HB2 0.14 0.01 -0.06 -0.04 3.15 3.20 1ka1A1 PHE 138 HB3 0.01 0.08 -0.07 -0.04 3.06 3.03 1ka1A1 PHE 138 HD2 0.20 0.17 -0.38 -0.04 7.28 7.22 1ka1A1 PHE 138 HE2 0.13 0.09 -0.13 -0.04 7.38 7.43 1ka1A1 PHE 138 HZ 0.11 0.13 -0.01 -0.04 7.32 7.50 1ka1A1 TRP 139 H 0.44 0.72 0.38 -0.55 7.97 8.97 1ka1A1 TRP 139 HA -0.03 0.20 1.00 -0.75 4.62 5.04 1ka1A1 TRP 139 HB2 0.06 0.00 0.13 -0.04 3.23 3.39 1ka1A1 TRP 139 HB3 0.04 -0.01 0.06 -0.04 3.23 3.28 1ka1A1 TRP 139 HD1 -0.03 0.20 -0.02 -0.04 7.22 7.33 1ka1A1 TRP 139 HE1 -0.20 -0.00 -0.06 -0.04 10.20 9.90 1ka1A1 TRP 139 HE3 -0.01 0.04 -0.14 -0.04 7.59 7.43 1ka1A1 TRP 139 HZ2 -0.43 -0.01 -0.06 -0.04 7.44 6.90 1ka1A1 TRP 139 HZ3 -0.02 -0.01 -0.18 -0.04 7.13 6.89 1ka1A1 TRP 139 HH2 -0.01 0.06 -0.02 -0.04 7.19 7.17 1ka1A1 CYS 140 H 0.29 0.63 0.39 -0.55 8.50 9.26 1ka1A1 CYS 140 HA 0.39 0.30 1.01 -0.75 4.58 5.52 1ka1A1 CYS 140 HB2 0.25 0.05 -0.20 -0.04 2.97 3.03 1ka1A1 CYS 140 HB3 0.14 -0.10 0.07 -0.04 2.97 3.04 1ka1A1 LEU 141 H 0.23 0.71 0.40 -0.55 8.37 9.17 1ka1A1 LEU 141 HA 0.14 0.32 1.11 -0.75 4.35 5.16 1ka1A1 LEU 141 HB2 0.10 0.01 -0.14 -0.04 1.64 1.57 1ka1A1 LEU 141 HB3 0.05 0.05 0.15 -0.04 1.64 1.85 1ka1A1 LEU 141 HG -0.05 -0.16 -0.26 -0.04 1.64 1.13 1ka1A1 LEU 141 HD13 0.03 0.05 -0.16 -0.04 0.93 0.81 1ka1A1 LEU 141 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1ka1A1 ASP 142 H 0.11 0.63 0.31 -0.55 8.40 8.91 1ka1A1 ASP 142 HA -0.27 0.11 0.87 -0.75 4.63 4.59 1ka1A1 ASP 142 HB2 0.29 0.01 0.01 -0.04 2.71 2.99 1ka1A1 ASP 142 HB3 0.15 -0.02 0.19 -0.04 2.70 2.98 1ka1A1 PRO 143 HA -0.01 0.13 0.34 -0.51 4.44 4.38 1ka1A1 PRO 143 HB2 -0.09 0.11 0.09 -0.04 2.28 2.35 1ka1A1 PRO 143 HB3 -0.06 0.04 0.00 -0.04 2.02 1.96 1ka1A1 PRO 143 HG2 -0.17 -0.08 0.14 -0.04 2.03 1.88 1ka1A1 PRO 143 HG3 -0.17 0.06 0.10 -0.04 2.03 1.98 1ka1A1 PRO 143 HD2 -0.25 0.07 0.22 -0.04 3.68 3.68 1ka1A1 PRO 143 HD3 -0.19 0.16 0.08 -0.04 3.65 3.65 1ka1A1 ILE 144 H -0.09 0.13 -0.06 -0.55 8.25 7.67 1ka1A1 ILE 144 HA 0.06 0.35 0.62 -0.75 4.18 4.45 1ka1A1 ILE 144 HB -0.22 -0.13 0.09 -0.04 1.89 1.60 1ka1A1 ILE 144 HG12 -0.21 0.16 -0.02 -0.04 1.49 1.38 1ka1A1 ILE 144 HG13 -0.21 -0.01 -0.41 -0.04 1.21 0.54 1ka1A1 ILE 144 HG23 -0.21 -0.03 -0.32 -0.04 0.93 0.33 1ka1A1 ILE 144 HD13 -0.99 -0.03 -0.22 -0.04 0.88 -0.40 1ka1A1 ASP 145 H 0.13 0.93 0.24 -0.55 8.40 9.15 1ka1A1 ASP 145 HA 0.13 0.08 0.85 -0.75 4.63 4.94 1ka1A1 ASP 145 HB2 0.15 0.12 0.11 -0.04 2.71 3.05 1ka1A1 ASP 145 HB3 0.14 -0.05 0.17 -0.04 2.70 2.92 1ka1A1 GLY 146 H 0.14 0.16 0.20 -0.55 8.43 8.39 1ka1A1 GLY 146 HA2 0.18 -0.01 0.40 -0.51 4.01 4.07 1ka1A1 GLY 146 HA3 0.20 0.20 0.76 -0.51 4.01 4.66 1ka1A1 THR 147 H 0.10 0.18 0.06 -0.55 8.28 8.08 1ka1A1 THR 147 HA 0.07 0.08 0.33 -0.75 4.39 4.12 1ka1A1 THR 147 HB 0.07 0.04 0.10 -0.04 4.32 4.49 1ka1A1 THR 147 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 1ka1A1 LYS 148 H 0.14 0.02 -0.19 -0.55 8.42 7.85 1ka1A1 LYS 148 HA 0.10 0.16 0.49 -0.75 4.32 4.32 1ka1A1 LYS 148 HB2 0.11 -0.11 0.07 -0.04 1.87 1.90 1ka1A1 LYS 148 HB3 0.06 0.08 0.01 -0.04 1.79 1.89 1ka1A1 LYS 148 HG2 0.08 0.10 0.03 -0.04 1.46 1.63 1ka1A1 LYS 148 HG3 0.13 -0.07 0.06 -0.04 1.46 1.54 1ka1A1 LYS 148 HD2 0.08 -0.08 0.03 -0.04 1.69 1.67 1ka1A1 LYS 148 HD3 0.02 0.04 0.01 -0.04 1.68 1.72 1ka1A1 LYS 148 HE2 0.07 0.07 0.04 -0.04 2.99 3.13 1ka1A1 LYS 148 HE3 0.14 -0.03 0.04 -0.04 2.99 3.10 1ka1A1 GLY 149 H 0.16 0.01 -0.22 -0.55 8.43 7.84 1ka1A1 GLY 149 HA2 0.12 0.03 0.55 -0.51 4.01 4.20 1ka1A1 GLY 149 HA3 0.19 0.24 0.33 -0.51 4.01 4.26 1ka1A1 PHE 150 H 0.28 0.47 -0.10 -0.55 8.34 8.43 1ka1A1 PHE 150 HA -0.09 0.11 0.30 -0.75 4.62 4.19 1ka1A1 PHE 150 HB2 -0.36 -0.03 -0.05 -0.04 3.15 2.67 1ka1A1 PHE 150 HB3 -0.12 0.07 0.13 -0.04 3.06 3.10 1ka1A1 PHE 150 HD2 -0.94 0.03 -0.09 -0.04 7.28 6.23 1ka1A1 PHE 150 HE2 -0.24 0.09 -0.05 -0.04 7.38 7.15 1ka1A1 PHE 150 HZ -0.13 -0.04 -0.11 -0.04 7.32 7.00 1ka1A1 LEU 151 H 0.13 0.50 -0.19 -0.55 8.37 8.27 1ka1A1 LEU 151 HA -0.18 0.06 0.36 -0.75 4.35 3.83 1ka1A1 LEU 151 HB2 0.06 0.03 0.10 -0.04 1.64 1.78 1ka1A1 LEU 151 HB3 0.01 0.03 0.00 -0.04 1.64 1.64 1ka1A1 LEU 151 HG 0.19 -0.03 -0.02 -0.04 1.64 1.74 1ka1A1 LEU 151 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.84 1ka1A1 LEU 151 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1ka1A1 ARG 152 H 0.04 0.25 -0.38 -0.55 8.46 7.82 1ka1A1 ARG 152 HA 0.00 0.11 0.64 -0.75 4.34 4.34 1ka1A1 ARG 152 HB2 0.05 0.04 0.21 -0.04 1.90 2.16 1ka1A1 ARG 152 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 1ka1A1 ARG 152 HG2 0.01 0.03 0.08 -0.04 1.67 1.76 1ka1A1 ARG 152 HG3 0.02 -0.00 0.03 -0.04 1.67 1.67 1ka1A1 ARG 152 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1ka1A1 ARG 152 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 1ka1A1 GLY 153 H -0.06 0.38 -0.56 -0.55 8.43 7.64 1ka1A1 GLY 153 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 1ka1A1 GLY 153 HA3 -0.00 0.03 0.55 -0.51 4.01 4.08 1ka1A1 GLU 154 H 0.10 0.48 -0.17 -0.55 8.60 8.47 1ka1A1 GLU 154 HA 0.11 0.22 0.72 -0.75 4.29 4.59 1ka1A1 GLU 154 HB2 0.11 -0.06 0.10 -0.04 2.09 2.20 1ka1A1 GLU 154 HB3 0.11 -0.13 0.16 -0.04 1.99 2.09 1ka1A1 GLU 154 HG2 0.06 0.05 -0.13 -0.04 2.34 2.29 1ka1A1 GLU 154 HG3 0.06 0.17 -0.49 -0.04 2.34 2.03 1ka1A1 GLN 155 H 0.15 0.02 0.12 -0.55 8.47 8.23 1ka1A1 GLN 155 HA 0.17 0.17 0.59 -0.75 4.36 4.53 1ka1A1 GLN 155 HB2 0.13 -0.18 0.12 -0.04 2.15 2.18 1ka1A1 GLN 155 HB3 0.09 0.04 -0.01 -0.04 2.02 2.10 1ka1A1 GLN 155 HG2 0.15 0.01 0.00 -0.04 2.40 2.52 1ka1A1 GLN 155 HG3 0.16 0.01 -0.06 -0.04 2.39 2.46 1ka1A1 GLN 155 HE21 0.13 0.53 -0.17 -0.04 6.97 7.42 1ka1A1 GLN 155 HE22 0.13 -0.04 -0.12 -0.04 7.69 7.62 1ka1A1 PHE 156 H -0.07 0.32 0.21 -0.55 8.34 8.24 1ka1A1 PHE 156 HA 0.12 0.03 0.42 -0.75 4.62 4.43 1ka1A1 PHE 156 HB2 0.11 0.01 0.00 -0.04 3.15 3.23 1ka1A1 PHE 156 HB3 0.21 0.03 -0.22 -0.04 3.06 3.04 1ka1A1 PHE 156 HD2 0.13 0.07 -0.27 -0.04 7.28 7.17 1ka1A1 PHE 156 HE2 0.15 0.08 -0.13 -0.04 7.38 7.44 1ka1A1 PHE 156 HZ 0.23 0.06 -0.33 -0.04 7.32 7.24 1ka1A1 ALA 157 H 0.25 0.50 0.32 -0.55 8.40 8.92 1ka1A1 ALA 157 HA -0.06 0.41 1.01 -0.75 4.34 4.94 1ka1A1 ALA 157 HB3 0.07 -0.05 -0.09 -0.04 1.41 1.29 1ka1A1 VAL 158 H 0.09 0.71 0.38 -0.55 8.24 8.86 1ka1A1 VAL 158 HA 0.11 0.23 0.87 -0.75 4.13 4.58 1ka1A1 VAL 158 HB 0.12 -0.07 0.27 -0.04 2.12 2.40 1ka1A1 VAL 158 HG13 0.08 0.03 0.01 -0.04 0.97 1.05 1ka1A1 VAL 158 HG23 0.17 0.05 -0.04 -0.04 0.95 1.09 1ka1A1 CYS 159 H 0.09 0.62 0.26 -0.55 8.50 8.93 1ka1A1 CYS 159 HA 0.12 0.29 1.13 -0.75 4.58 5.36 1ka1A1 CYS 159 HB2 0.14 -0.03 0.22 -0.04 2.97 3.26 1ka1A1 CYS 159 HB3 0.13 -0.06 -0.01 -0.04 2.97 2.99 1ka1A1 LEU 160 H 0.12 0.74 0.45 -0.55 8.37 9.13 1ka1A1 LEU 160 HA 0.17 0.25 1.09 -0.75 4.35 5.11 1ka1A1 LEU 160 HB2 0.11 -0.02 -0.13 -0.04 1.64 1.56 1ka1A1 LEU 160 HB3 0.15 0.03 0.11 -0.04 1.64 1.89 1ka1A1 LEU 160 HG 0.42 -0.00 -0.21 -0.04 1.64 1.80 1ka1A1 LEU 160 HD13 0.21 0.01 -0.04 -0.04 0.93 1.06 1ka1A1 LEU 160 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1ka1A1 ALA 161 H 0.20 0.57 0.44 -0.55 8.40 9.06 1ka1A1 ALA 161 HA 0.03 0.26 0.97 -0.75 4.34 4.84 1ka1A1 ALA 161 HB3 -0.06 -0.04 -0.05 -0.04 1.41 1.23 1ka1A1 LEU 162 H -0.21 0.58 0.34 -0.55 8.37 8.53 1ka1A1 LEU 162 HA -0.59 0.24 0.98 -0.75 4.35 4.23 1ka1A1 LEU 162 HB2 -1.09 0.02 -0.03 -0.04 1.64 0.50 1ka1A1 LEU 162 HB3 -0.49 -0.07 0.13 -0.04 1.64 1.16 1ka1A1 LEU 162 HG -0.62 0.06 -0.25 -0.04 1.64 0.79 1ka1A1 LEU 162 HD13 -1.78 0.02 -0.15 -0.04 0.93 -1.02 1ka1A1 LEU 162 HD23 -0.58 -0.01 -0.09 -0.04 0.89 0.17 1ka1A1 ILE 163 H -0.63 0.81 0.33 -0.55 8.25 8.22 1ka1A1 ILE 163 HA -0.34 0.18 0.82 -0.75 4.18 4.09 1ka1A1 ILE 163 HB -1.40 0.07 0.05 -0.04 1.89 0.57 1ka1A1 ILE 163 HG12 -0.29 -0.03 -0.30 -0.04 1.49 0.83 1ka1A1 ILE 163 HG13 -0.36 -0.12 -0.39 -0.04 1.21 0.31 1ka1A1 ILE 163 HG23 -0.22 0.02 -0.36 -0.04 0.93 0.33 1ka1A1 ILE 163 HD13 -0.05 0.03 -0.14 -0.04 0.88 0.69 1ka1A1 VAL 164 H -0.21 0.70 0.23 -0.55 8.24 8.40 1ka1A1 VAL 164 HA -0.14 0.27 0.70 -0.75 4.13 4.20 1ka1A1 VAL 164 HB -0.14 0.04 0.08 -0.04 2.12 2.06 1ka1A1 VAL 164 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 1ka1A1 VAL 164 HG23 -0.24 -0.02 -0.20 -0.04 0.95 0.45 1ka1A1 ASP 165 H -0.01 0.55 0.05 -0.55 8.40 8.44 1ka1A1 ASP 165 HA 0.03 0.11 0.41 -0.75 4.63 4.42 1ka1A1 ASP 165 HB2 -0.03 0.11 -0.13 -0.04 2.71 2.62 1ka1A1 ASP 165 HB3 -0.01 0.05 0.25 -0.04 2.70 2.95 1ka1A1 GLY 166 H 0.03 0.11 -0.41 -0.55 8.43 7.62 1ka1A1 GLY 166 HA2 0.10 0.09 -0.03 -0.51 4.01 3.66 1ka1A1 GLY 166 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 1ka1A1 VAL 167 H -0.06 0.47 -0.52 -0.55 8.24 7.58 1ka1A1 VAL 167 HA -0.01 0.09 0.89 -0.75 4.13 4.34 1ka1A1 VAL 167 HB -0.08 0.12 0.05 -0.04 2.12 2.17 1ka1A1 VAL 167 HG13 -0.10 0.00 -0.16 -0.04 0.97 0.67 1ka1A1 VAL 167 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 1ka1A1 VAL 168 H -0.16 0.14 0.09 -0.55 8.24 7.76 1ka1A1 VAL 168 HA -0.28 0.08 0.59 -0.75 4.13 3.78 1ka1A1 VAL 168 HB -0.29 -0.02 0.09 -0.04 2.12 1.86 1ka1A1 VAL 168 HG13 -0.25 0.03 -0.18 -0.04 0.97 0.54 1ka1A1 VAL 168 HG23 -0.75 -0.00 -0.01 -0.04 0.95 0.15 1ka1A1 GLN 169 H -0.24 0.63 0.51 -0.55 8.47 8.83 1ka1A1 GLN 169 HA -0.13 0.16 0.92 -0.75 4.36 4.55 1ka1A1 GLN 169 HB2 -0.23 0.02 0.06 -0.04 2.15 1.96 1ka1A1 GLN 169 HB3 -0.15 -0.02 0.05 -0.04 2.02 1.86 1ka1A1 GLN 169 HG2 -0.16 0.10 -0.07 -0.04 2.40 2.23 1ka1A1 GLN 169 HG3 -0.15 -0.05 -0.02 -0.04 2.39 2.13 1ka1A1 GLN 169 HE21 -0.08 0.00 -0.05 -0.04 6.97 6.80 1ka1A1 GLN 169 HE22 -0.10 0.05 -0.06 -0.04 7.69 7.53 1ka1A1 LEU 170 H -0.19 0.29 0.28 -0.55 8.37 8.20 1ka1A1 LEU 170 HA -0.09 0.38 0.96 -0.75 4.35 4.85 1ka1A1 LEU 170 HB2 -0.15 0.08 -0.16 -0.04 1.64 1.37 1ka1A1 LEU 170 HB3 -0.22 -0.16 0.07 -0.04 1.64 1.30 1ka1A1 LEU 170 HG -0.05 0.15 0.02 -0.04 1.64 1.72 1ka1A1 LEU 170 HD13 -0.05 -0.00 -0.19 -0.04 0.93 0.64 1ka1A1 LEU 170 HD23 0.06 -0.01 -0.35 -0.04 0.89 0.54 1ka1A1 GLY 171 H -0.03 0.69 0.38 -0.55 8.43 8.92 1ka1A1 GLY 171 HA2 0.00 0.20 1.03 -0.51 4.01 4.74 1ka1A1 GLY 171 HA3 -0.03 0.01 0.38 -0.51 4.01 3.87 1ka1A1 CYS 172 H 0.08 0.53 0.37 -0.55 8.50 8.93 1ka1A1 CYS 172 HA 0.11 0.36 0.94 -0.75 4.58 5.24 1ka1A1 CYS 172 HB2 0.07 0.02 -0.19 -0.04 2.97 2.83 1ka1A1 CYS 172 HB3 0.12 -0.06 0.06 -0.04 2.97 3.05 1ka1A1 ILE 173 H 0.21 0.79 0.30 -0.55 8.25 9.00 1ka1A1 ILE 173 HA 0.14 0.28 1.11 -0.75 4.18 4.96 1ka1A1 ILE 173 HB 0.17 0.01 0.03 -0.04 1.89 2.06 1ka1A1 ILE 173 HG12 0.10 -0.03 -0.18 -0.04 1.49 1.34 1ka1A1 ILE 173 HG13 0.10 -0.03 -0.47 -0.04 1.21 0.76 1ka1A1 ILE 173 HG23 0.10 -0.02 -0.35 -0.04 0.93 0.62 1ka1A1 ILE 173 HD13 0.06 -0.03 -0.31 -0.04 0.88 0.55 1ka1A1 GLY 174 H 0.14 0.64 0.38 -0.55 8.43 9.05 1ka1A1 GLY 174 HA2 0.19 0.24 1.05 -0.51 4.01 4.98 1ka1A1 GLY 174 HA3 0.14 0.06 0.41 -0.51 4.01 4.12 1ka1A1 CYS 175 H 0.20 0.86 0.29 -0.55 8.50 9.29 1ka1A1 CYS 175 HA -0.06 0.23 1.00 -0.75 4.58 5.00 1ka1A1 CYS 175 HB2 0.31 0.01 0.26 -0.04 2.97 3.51 1ka1A1 CYS 175 HB3 0.11 -0.06 0.14 -0.04 2.97 3.12 1ka1A1 PRO 176 HA 0.06 0.32 0.16 -0.51 4.44 4.48 1ka1A1 PRO 176 HB2 0.11 0.01 -0.03 -0.04 2.28 2.33 1ka1A1 PRO 176 HB3 0.20 0.20 0.10 -0.04 2.02 2.48 1ka1A1 PRO 176 HG2 0.11 -0.00 -0.00 -0.04 2.03 2.09 1ka1A1 PRO 176 HG3 0.09 0.02 -0.03 -0.04 2.03 2.07 1ka1A1 PRO 176 HD2 -1.06 0.11 0.06 -0.04 3.68 2.75 1ka1A1 PRO 176 HD3 -0.19 0.27 -0.13 -0.04 3.65 3.55 1ka1A1 ASN 177 H -0.12 0.03 -0.30 -0.55 8.53 7.59 1ka1A1 ASN 177 HA 0.11 0.24 0.60 -0.75 4.76 4.96 1ka1A1 ASN 177 HB2 0.20 -0.04 -0.08 -0.04 2.88 2.92 1ka1A1 ASN 177 HB3 0.11 -0.07 -0.06 -0.04 2.79 2.73 1ka1A1 ASN 177 HD21 0.12 0.08 0.00 -0.04 7.03 7.19 1ka1A1 ASN 177 HD22 0.19 0.20 -0.17 -0.04 7.74 7.92 1ka1A1 LEU 178 H 0.13 0.29 -0.27 -0.55 8.37 7.98 1ka1A1 LEU 178 HA 0.20 0.07 0.42 -0.75 4.35 4.28 1ka1A1 LEU 178 HB2 0.17 -0.08 0.03 -0.04 1.64 1.71 1ka1A1 LEU 178 HB3 0.36 0.06 0.14 -0.04 1.64 2.17 1ka1A1 LEU 178 HG 0.25 -0.03 -0.35 -0.04 1.64 1.47 1ka1A1 LEU 178 HD13 0.18 -0.00 -0.12 -0.04 0.93 0.94 1ka1A1 LEU 178 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.92 1ka1A1 VAL 179 H 0.20 0.24 0.10 -0.55 8.24 8.24 1ka1A1 VAL 179 HA 0.27 0.12 0.79 -0.75 4.13 4.55 1ka1A1 VAL 179 HB 0.07 0.01 0.14 -0.04 2.12 2.31 1ka1A1 VAL 179 HG13 0.10 -0.05 -0.06 -0.04 0.97 0.92 1ka1A1 VAL 179 HG23 0.17 0.08 -0.19 -0.04 0.95 0.96 1ka1A1 LEU 180 H 0.15 0.21 -0.03 -0.55 8.37 8.15 1ka1A1 LEU 180 HA 0.25 0.10 0.22 -0.75 4.35 4.17 1ka1A1 LEU 180 HB2 0.02 0.04 -0.31 -0.04 1.64 1.35 1ka1A1 LEU 180 HB3 0.03 0.03 -0.18 -0.04 1.64 1.49 1ka1A1 LEU 180 HG -0.08 -0.06 -0.11 -0.04 1.64 1.35 1ka1A1 LEU 180 HD13 -0.24 0.03 -0.05 -0.04 0.93 0.62 1ka1A1 LEU 180 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.68 1ka1A1 SER 181 H 0.01 0.02 -0.33 -0.55 8.46 7.62 1ka1A1 SER 181 HA 0.00 0.38 0.37 -0.75 4.49 4.49 1ka1A1 SER 181 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1ka1A1 SER 181 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 1ka1A1 SER 182 H -0.09 0.28 -0.49 -0.55 8.46 7.62 1ka1A1 SER 182 HA -0.17 0.09 0.54 -0.75 4.49 4.20 1ka1A1 SER 182 HB2 -0.59 0.17 0.09 -0.04 3.95 3.59 1ka1A1 SER 182 HB3 -0.53 -0.01 0.05 -0.04 3.93 3.40 1ka1A1 TYR 183 H -0.08 0.44 -0.41 -0.55 8.29 7.69 1ka1A1 TYR 183 HA -0.00 0.14 0.58 -0.75 4.56 4.52 1ka1A1 TYR 183 HB2 -0.02 0.04 0.05 -0.04 3.06 3.09 1ka1A1 TYR 183 HB3 -0.02 0.04 0.08 -0.04 2.98 3.05 1ka1A1 TYR 183 HD2 -0.00 0.03 -0.07 -0.04 7.15 7.06 1ka1A1 TYR 183 HE2 0.02 -0.05 -0.13 -0.04 6.85 6.65 1ka1A1 GLY 184 H -0.03 0.35 -0.50 -0.55 8.43 7.71 1ka1A1 GLY 184 HA2 0.00 0.03 0.30 -0.51 4.01 3.84 1ka1A1 GLY 184 HA3 0.02 0.09 0.54 -0.51 4.01 4.15 1ka1A1 ALA 185 H 0.05 0.25 -0.21 -0.55 8.40 7.94 1ka1A1 ALA 185 HA 0.02 0.19 0.59 -0.75 4.34 4.38 1ka1A1 ALA 185 HB3 0.04 0.01 -0.07 -0.04 1.41 1.34 1ka1A1 GLN 186 H 0.02 0.18 0.05 -0.55 8.47 8.17 1ka1A1 GLN 186 HA 0.00 0.13 0.55 -0.75 4.36 4.29 1ka1A1 GLN 186 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 1ka1A1 GLN 186 HB3 0.02 0.06 -0.14 -0.04 2.02 1.92 1ka1A1 GLN 186 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1ka1A1 GLN 186 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 1ka1A1 GLN 186 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 1ka1A1 GLN 186 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ka1A1 ASP 187 H -0.04 0.17 0.15 -0.55 8.40 8.13 1ka1A1 ASP 187 HA 0.04 0.14 0.82 -0.75 4.63 4.88 1ka1A1 ASP 187 HB2 -0.30 0.03 0.09 -0.04 2.71 2.49 1ka1A1 ASP 187 HB3 -0.92 0.07 0.00 -0.04 2.70 1.80 1ka1A1 LEU 188 H 0.21 0.12 0.15 -0.55 8.37 8.29 1ka1A1 LEU 188 HA 0.02 0.17 0.69 -0.75 4.35 4.48 1ka1A1 LEU 188 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 1ka1A1 LEU 188 HB3 -0.05 0.06 0.07 -0.04 1.64 1.67 1ka1A1 LEU 188 HG 0.12 -0.04 -0.01 -0.04 1.64 1.68 1ka1A1 LEU 188 HD13 -0.35 0.01 -0.03 -0.04 0.93 0.53 1ka1A1 LEU 188 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1ka1A1 LYS 189 H -0.01 0.17 0.17 -0.55 8.42 8.20 1ka1A1 LYS 189 HA 0.04 -0.02 0.38 -0.75 4.32 3.97 1ka1A1 GLY 190 H -0.01 0.10 0.22 -0.55 8.43 8.20 1ka1A1 GLY 190 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 1ka1A1 GLY 190 HA3 -0.12 0.21 0.66 -0.51 4.01 4.25 1ka1A1 HIS 191 H 0.05 0.47 0.02 -0.55 8.41 8.41 1ka1A1 HIS 191 HA -0.52 0.14 0.39 -0.75 4.63 3.88 1ka1A1 HIS 191 HB2 -0.72 0.01 0.11 -0.04 3.26 2.62 1ka1A1 HIS 191 HB3 -0.27 0.14 0.16 -0.04 3.20 3.18 1ka1A1 HIS 191 HD2 0.04 0.09 -0.11 -0.04 6.97 6.94 1ka1A1 HIS 191 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 1ka1A1 GLU 192 H -0.55 0.00 -0.34 -0.55 8.60 7.17 1ka1A1 GLU 192 HA -0.46 0.11 0.16 -0.75 4.29 3.34 1ka1A1 GLU 192 HB2 -0.20 0.07 0.05 -0.04 2.09 1.97 1ka1A1 GLU 192 HB3 -0.57 -0.06 0.05 -0.04 1.99 1.37 1ka1A1 GLU 192 HG2 -0.11 0.10 -0.23 -0.04 2.34 2.07 1ka1A1 GLU 192 HG3 -0.11 0.03 -0.04 -0.04 2.34 2.18 1ka1A1 SER 193 H -0.14 0.16 -0.25 -0.55 8.46 7.69 1ka1A1 SER 193 HA 0.05 0.14 0.56 -0.75 4.49 4.49 1ka1A1 SER 193 HB2 0.29 0.04 -0.00 -0.04 3.95 4.24 1ka1A1 SER 193 HB3 0.11 -0.03 0.06 -0.04 3.93 4.02 1ka1A1 PHE 194 H -0.13 0.03 -0.06 -0.55 8.34 7.62 1ka1A1 PHE 194 HA -0.01 0.28 0.44 -0.75 4.62 4.57 1ka1A1 PHE 194 HB2 0.01 -0.02 0.07 -0.04 3.15 3.16 1ka1A1 PHE 194 HB3 -0.01 0.16 0.06 -0.04 3.06 3.23 1ka1A1 PHE 194 HD2 -0.09 -0.09 -0.28 -0.04 7.28 6.78 1ka1A1 PHE 194 HE2 -0.66 0.09 -0.11 -0.04 7.38 6.67 1ka1A1 PHE 194 HZ -0.58 0.13 -0.22 -0.04 7.32 6.61 1ka1A1 GLY 195 H -0.13 0.42 0.15 -0.55 8.43 8.31 1ka1A1 GLY 195 HA2 -0.09 0.12 0.37 -0.51 4.01 3.89 1ka1A1 GLY 195 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 1ka1A1 TYR 196 H 0.17 0.44 0.34 -0.55 8.29 8.69 1ka1A1 TYR 196 HA -0.12 0.09 1.09 -0.75 4.56 4.86 1ka1A1 TYR 196 HB2 0.24 -0.05 0.02 -0.04 3.06 3.22 1ka1A1 TYR 196 HB3 -0.17 0.08 -0.08 -0.04 2.98 2.76 1ka1A1 TYR 196 HD2 0.00 0.03 -0.18 -0.04 7.15 6.97 1ka1A1 TYR 196 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 1ka1A1 ILE 197 H -0.02 0.72 0.32 -0.55 8.25 8.72 1ka1A1 ILE 197 HA 0.25 0.21 1.03 -0.75 4.18 4.91 1ka1A1 ILE 197 HB 0.20 0.04 0.04 -0.04 1.89 2.12 1ka1A1 ILE 197 HG12 0.16 -0.05 -0.08 -0.04 1.49 1.48 1ka1A1 ILE 197 HG13 0.03 -0.11 -0.34 -0.04 1.21 0.75 1ka1A1 ILE 197 HG23 0.35 -0.01 -0.23 -0.04 0.93 0.99 1ka1A1 ILE 197 HD13 0.13 0.04 -0.09 -0.04 0.88 0.92 1ka1A1 PHE 198 H 0.45 0.62 0.35 -0.55 8.34 9.21 1ka1A1 PHE 198 HA 0.35 0.33 1.04 -0.75 4.62 5.59 1ka1A1 PHE 198 HB2 0.11 -0.11 0.09 -0.04 3.15 3.20 1ka1A1 PHE 198 HB3 0.10 0.05 -0.02 -0.04 3.06 3.15 1ka1A1 PHE 198 HD2 0.07 0.10 -0.13 -0.04 7.28 7.28 1ka1A1 PHE 198 HE2 -0.16 0.02 -0.15 -0.04 7.38 7.05 1ka1A1 PHE 198 HZ -0.24 -0.01 -0.17 -0.04 7.32 6.85 1ka1A1 ARG 199 H 0.28 0.73 0.39 -0.55 8.46 9.30 1ka1A1 ARG 199 HA 0.10 0.17 0.87 -0.75 4.34 4.72 1ka1A1 ARG 199 HB2 -0.08 0.06 0.16 -0.04 1.90 2.00 1ka1A1 ARG 199 HB3 -0.01 -0.04 -0.27 -0.04 1.80 1.44 1ka1A1 ARG 199 HG2 -0.39 -0.01 -0.17 -0.04 1.67 1.06 1ka1A1 ARG 199 HG3 -0.30 0.02 -0.32 -0.04 1.67 1.03 1ka1A1 ARG 199 HD2 -0.48 0.01 -0.14 -0.04 3.22 2.58 1ka1A1 ARG 199 HD3 -1.19 -0.01 -0.21 -0.04 3.22 1.77 1ka1A1 ALA 200 H 0.00 0.52 0.36 -0.55 8.40 8.74 1ka1A1 ALA 200 HA 0.08 0.29 0.69 -0.75 4.34 4.64 1ka1A1 ALA 200 HB3 0.03 -0.02 -0.20 -0.04 1.41 1.17 1ka1A1 VAL 201 H 0.02 0.41 0.15 -0.55 8.24 8.28 1ka1A1 VAL 201 HA -0.05 0.22 1.00 -0.75 4.13 4.55 1ka1A1 VAL 201 HB -0.03 0.00 0.09 -0.04 2.12 2.15 1ka1A1 VAL 201 HG13 -0.05 0.08 -0.03 -0.04 0.97 0.93 1ka1A1 VAL 201 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.74 1ka1A1 ARG 202 H -0.06 0.60 0.24 -0.55 8.46 8.69 1ka1A1 ARG 202 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 1ka1A1 ARG 202 HB2 -0.07 0.07 0.21 -0.04 1.90 2.07 1ka1A1 ARG 202 HB3 -0.06 -0.01 0.20 -0.04 1.80 1.89 1ka1A1 ARG 202 HG2 -0.03 0.01 -0.09 -0.04 1.67 1.52 1ka1A1 ARG 202 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 1ka1A1 ARG 202 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1ka1A1 ARG 202 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.02 1ka1A1 GLY 203 H 0.06 0.10 0.23 -0.55 8.43 8.27 1ka1A1 GLY 203 HA2 0.03 -0.00 0.41 -0.51 4.01 3.94 1ka1A1 GLY 203 HA3 0.01 0.14 0.64 -0.51 4.01 4.30 1ka1A1 LEU 204 H 0.04 0.48 -0.05 -0.55 8.37 8.30 1ka1A1 LEU 204 HA 0.06 0.20 0.97 -0.75 4.35 4.82 1ka1A1 LEU 204 HB2 0.03 0.02 0.04 -0.04 1.64 1.68 1ka1A1 LEU 204 HB3 0.04 -0.04 0.14 -0.04 1.64 1.74 1ka1A1 LEU 204 HG 0.00 0.07 -0.31 -0.04 1.64 1.36 1ka1A1 LEU 204 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 1ka1A1 LEU 204 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1ka1A1 GLY 205 H 0.05 -0.05 0.08 -0.55 8.43 7.96 1ka1A1 GLY 205 HA2 -0.02 0.15 0.42 -0.51 4.01 4.05 1ka1A1 GLY 205 HA3 0.04 0.17 0.63 -0.51 4.01 4.34 1ka1A1 ALA 206 H -0.22 0.33 0.20 -0.55 8.40 8.16 1ka1A1 ALA 206 HA 0.11 0.24 1.05 -0.75 4.34 4.98 1ka1A1 ALA 206 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.29 1ka1A1 PHE 207 H 0.28 0.60 0.41 -0.55 8.34 9.07 1ka1A1 PHE 207 HA 0.23 0.29 0.98 -0.75 4.62 5.37 1ka1A1 PHE 207 HB2 0.07 -0.03 -0.12 -0.04 3.15 3.02 1ka1A1 PHE 207 HB3 0.43 -0.05 -0.14 -0.04 3.06 3.27 1ka1A1 PHE 207 HD2 0.09 -0.02 -0.52 -0.04 7.28 6.79 1ka1A1 PHE 207 HE2 0.04 0.11 -0.10 -0.04 7.38 7.39 1ka1A1 PHE 207 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1ka1A1 TYR 208 H 0.58 0.60 0.37 -0.55 8.29 9.30 1ka1A1 TYR 208 HA 0.27 0.26 0.82 -0.75 4.56 5.16 1ka1A1 TYR 208 HB2 -0.91 0.02 0.13 -0.04 3.06 2.26 1ka1A1 TYR 208 HB3 -0.36 -0.02 -0.10 -0.04 2.98 2.45 1ka1A1 TYR 208 HD2 -0.32 0.07 -0.05 -0.04 7.15 6.81 1ka1A1 TYR 208 HE2 -0.24 -0.00 -0.08 -0.04 6.85 6.49 1ka1A1 SER 209 H -0.20 0.53 0.35 -0.55 8.46 8.60 1ka1A1 SER 209 HA -0.59 0.13 0.70 -0.75 4.49 3.97 1ka1A1 SER 209 HB2 -1.81 0.08 -0.26 -0.04 3.95 1.92 1ka1A1 SER 209 HB3 -1.35 -0.04 -0.08 -0.04 3.93 2.42 1ka1A1 PRO 210 HA -0.50 0.21 0.76 -0.51 4.44 4.39 1ka1A1 PRO 210 HB2 -0.32 -0.08 -0.05 -0.04 2.28 1.79 1ka1A1 PRO 210 HB3 -0.38 0.03 -0.22 -0.04 2.02 1.41 1ka1A1 PRO 210 HG2 -0.20 0.32 0.01 -0.04 2.03 2.12 1ka1A1 PRO 210 HG3 -0.18 -0.04 -0.04 -0.04 2.03 1.73 1ka1A1 PRO 210 HD2 -0.36 0.09 0.26 -0.04 3.68 3.63 1ka1A1 PRO 210 HD3 -0.34 0.14 0.19 -0.04 3.65 3.60 1ka1A1 SER 211 H -0.48 0.70 0.11 -0.55 8.46 8.25 1ka1A1 SER 211 HA -0.30 0.05 0.11 -0.75 4.49 3.60 1ka1A1 SER 211 HB2 -1.35 -0.03 -0.23 -0.04 3.95 2.30 1ka1A1 SER 211 HB3 -0.51 0.01 -0.11 -0.04 3.93 3.28 1ka1A1 SER 212 H -0.73 0.06 -0.30 -0.55 8.46 6.95 1ka1A1 SER 212 HA -0.52 0.13 0.29 -0.75 4.49 3.64 1ka1A1 SER 212 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1ka1A1 SER 212 HB3 -0.37 -0.09 0.05 -0.04 3.93 3.48 1ka1A1 ASP 213 H -0.33 0.22 -0.60 -0.55 8.40 7.15 1ka1A1 ASP 213 HA -0.13 0.10 0.59 -0.75 4.63 4.44 1ka1A1 ASP 213 HB2 -0.21 -0.00 0.05 -0.04 2.71 2.50 1ka1A1 ASP 213 HB3 -0.35 0.08 0.21 -0.04 2.70 2.60 1ka1A1 ALA 214 H -0.49 0.21 0.02 -0.55 8.40 7.59 1ka1A1 ALA 214 HA -0.80 -0.03 0.11 -0.75 4.34 2.87 1ka1A1 ALA 214 HB3 0.06 0.06 -0.05 -0.04 1.41 1.43 1ka1A1 GLU 215 H -0.36 -0.14 -0.42 -0.55 8.60 7.13 1ka1A1 GLU 215 HA 0.14 0.22 0.81 -0.75 4.29 4.70 1ka1A1 GLU 215 HB2 -0.09 -0.10 -0.02 -0.04 2.09 1.84 1ka1A1 GLU 215 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.85 1ka1A1 GLU 215 HG2 -0.01 0.24 -0.34 -0.04 2.34 2.18 1ka1A1 GLU 215 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.21 1ka1A1 SER 216 H -0.31 -0.00 0.06 -0.55 8.46 7.65 1ka1A1 SER 216 HA -0.07 0.17 0.81 -0.75 4.49 4.65 1ka1A1 SER 216 HB2 -0.12 0.00 0.07 -0.04 3.95 3.86 1ka1A1 SER 216 HB3 -0.22 -0.05 0.15 -0.04 3.93 3.76 1ka1A1 TRP 217 H 0.12 0.22 0.11 -0.55 7.97 7.87 1ka1A1 TRP 217 HA -0.01 0.25 0.70 -0.75 4.62 4.80 1ka1A1 TRP 217 HB2 -0.16 -0.00 -0.00 -0.04 3.23 3.03 1ka1A1 TRP 217 HB3 0.00 0.01 -0.17 -0.04 3.23 3.03 1ka1A1 TRP 217 HD1 -0.10 0.14 -0.22 -0.04 7.22 7.00 1ka1A1 TRP 217 HE1 -0.06 0.22 -0.37 -0.04 10.20 9.95 1ka1A1 TRP 217 HE3 0.10 -0.02 -0.42 -0.04 7.59 7.21 1ka1A1 TRP 217 HZ2 -0.03 0.15 -0.14 -0.04 7.44 7.37 1ka1A1 TRP 217 HZ3 0.02 0.10 -0.29 -0.04 7.13 6.92 1ka1A1 TRP 217 HH2 -0.00 -0.04 -0.20 -0.04 7.19 6.90 1ka1A1 THR 218 H 0.16 0.69 0.36 -0.55 8.28 8.94 1ka1A1 THR 218 HA 0.22 0.08 0.86 -0.75 4.39 4.80 1ka1A1 THR 218 HB 0.02 -0.01 0.17 -0.04 4.32 4.45 1ka1A1 THR 218 HG23 0.16 0.05 -0.01 -0.04 1.22 1.37 1ka1A1 LYS 219 H 0.19 0.10 0.17 -0.55 8.42 8.32 1ka1A1 LYS 219 HA -0.59 0.20 0.74 -0.75 4.32 3.92 1ka1A1 LYS 219 HB2 -0.05 -0.06 0.15 -0.04 1.87 1.88 1ka1A1 LYS 219 HB3 -0.06 -0.04 0.10 -0.04 1.79 1.75 1ka1A1 LYS 219 HG2 -0.27 0.15 0.07 -0.04 1.46 1.37 1ka1A1 LYS 219 HG3 -1.04 0.06 0.16 -0.04 1.46 0.60 1ka1A1 LYS 219 HD2 -0.03 -0.06 0.04 -0.04 1.69 1.60 1ka1A1 LYS 219 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1ka1A1 LYS 219 HE2 -0.13 0.06 0.09 -0.04 2.99 2.97 1ka1A1 LYS 219 HE3 -0.17 0.02 0.06 -0.04 2.99 2.86 1ka1A1 ILE 220 H -0.23 0.65 0.38 -0.55 8.25 8.50 1ka1A1 ILE 220 HA -0.01 0.14 0.87 -0.75 4.18 4.42 1ka1A1 ILE 220 HB -0.08 0.09 -0.01 -0.04 1.89 1.86 1ka1A1 ILE 220 HG12 -0.02 0.00 -0.40 -0.04 1.49 1.03 1ka1A1 ILE 220 HG13 -0.06 0.10 -0.34 -0.04 1.21 0.86 1ka1A1 ILE 220 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 1ka1A1 ILE 220 HD13 0.13 -0.05 -0.35 -0.04 0.88 0.57 1ka1A1 HIS 221 H 0.01 0.28 0.19 -0.55 8.41 8.35 1ka1A1 HIS 221 HA -0.08 0.09 0.75 -0.75 4.63 4.64 1ka1A1 HIS 221 HB2 -0.07 -0.08 -0.19 -0.04 3.26 2.88 1ka1A1 HIS 221 HB3 -0.05 -0.04 0.01 -0.04 3.20 3.07 1ka1A1 HIS 221 HD2 -0.06 -0.05 0.04 -0.04 6.97 6.86 1ka1A1 HIS 221 HE1 0.14 -0.07 0.06 -0.04 7.75 7.83 1ka1A1 VAL 222 H -0.43 0.56 0.27 -0.55 8.24 8.10 1ka1A1 VAL 222 HA -0.12 0.05 0.57 -0.75 4.13 3.88 1ka1A1 VAL 222 HB -0.20 -0.04 0.17 -0.04 2.12 2.01 1ka1A1 VAL 222 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.64 1ka1A1 VAL 222 HG23 -0.26 0.08 -0.07 -0.04 0.95 0.67 1ka1A1 ARG 223 H -0.14 0.05 0.21 -0.55 8.46 8.03 1ka1A1 ARG 223 HA -0.08 0.23 0.90 -0.75 4.34 4.63 1ka1A1 ARG 223 HB2 -0.05 -0.12 0.12 -0.04 1.90 1.81 1ka1A1 ARG 223 HB3 -0.06 0.16 0.15 -0.04 1.80 2.01 1ka1A1 ARG 223 HG2 -0.08 0.01 -0.03 -0.04 1.67 1.53 1ka1A1 ARG 223 HG3 -0.08 -0.15 -0.29 -0.04 1.67 1.12 1ka1A1 ARG 223 HD2 -0.03 -0.09 -0.08 -0.04 3.22 2.98 1ka1A1 ARG 223 HD3 -0.04 0.35 0.00 -0.04 3.22 3.49 1ka1A1 HIS 224 H -0.00 0.14 0.01 -0.55 8.41 8.02 1ka1A1 HIS 224 HA 0.01 0.21 0.79 -0.75 4.63 4.89 1ka1A1 HIS 224 HB2 0.01 -0.05 0.05 -0.04 3.26 3.24 1ka1A1 HIS 224 HB3 0.01 -0.04 0.00 -0.04 3.20 3.13 1ka1A1 HIS 224 HD2 0.02 0.08 -0.21 -0.04 6.97 6.82 1ka1A1 HIS 224 HE1 0.17 0.01 -0.05 -0.04 7.75 7.83 1ka1A1 LEU 225 H 0.02 0.15 -0.05 -0.55 8.37 7.95 1ka1A1 LEU 225 HA 0.03 0.11 0.67 -0.75 4.35 4.40 1ka1A1 LEU 225 HB2 0.01 0.00 -0.07 -0.04 1.64 1.54 1ka1A1 LEU 225 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 1ka1A1 LEU 225 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 1ka1A1 LEU 225 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1ka1A1 LEU 225 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 1ka1A1 LYS 226 H 0.02 0.09 0.14 -0.55 8.42 8.12 1ka1A1 LYS 226 HA 0.03 0.22 0.54 -0.75 4.32 4.35 1ka1A1 LYS 226 HB2 0.01 -0.04 0.13 -0.04 1.87 1.94 1ka1A1 LYS 226 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1ka1A1 LYS 226 HG2 0.02 0.04 -0.04 -0.04 1.46 1.43 1ka1A1 LYS 226 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1ka1A1 LYS 226 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1ka1A1 LYS 226 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1ka1A1 LYS 226 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1ka1A1 LYS 226 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1ka1A1 ASP 227 H 0.01 0.07 -0.00 -0.55 8.40 7.94 1ka1A1 ASP 227 HA 0.01 0.24 0.90 -0.75 4.63 5.03 1ka1A1 ASP 227 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 1ka1A1 ASP 227 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 1ka1A1 THR 228 H 0.01 0.23 0.14 -0.55 8.28 8.11 1ka1A1 THR 228 HA 0.00 0.03 0.24 -0.75 4.39 3.91 1ka1A1 THR 228 HB -0.00 0.03 0.01 -0.04 4.32 4.32 1ka1A1 THR 228 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1ka1A1 LYS 229 H 0.00 -0.03 -0.35 -0.55 8.42 7.48 1ka1A1 LYS 229 HA -0.00 0.39 0.42 -0.75 4.32 4.37 1ka1A1 LYS 229 HB2 0.00 0.06 0.13 -0.04 1.87 2.01 1ka1A1 LYS 229 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1ka1A1 ASP 230 H 0.00 0.41 -0.38 -0.55 8.40 7.88 1ka1A1 ASP 230 HA -0.00 0.15 0.63 -0.75 4.63 4.66 1ka1A1 ASP 230 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 1ka1A1 ASP 230 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1ka1A1 MET 231 H -0.00 0.48 -0.28 -0.55 8.47 8.11 1ka1A1 MET 231 HA -0.01 0.08 0.28 -0.75 4.52 4.11 1ka1A1 MET 231 HB2 -0.01 0.16 0.06 -0.04 2.15 2.31 1ka1A1 MET 231 HB3 -0.01 -0.11 0.01 -0.04 2.03 1.87 1ka1A1 MET 231 HG2 -0.00 -0.03 -0.13 -0.04 2.63 2.44 1ka1A1 MET 231 HG3 0.00 0.05 -0.15 -0.04 2.56 2.42 1ka1A1 MET 231 HE3 0.03 -0.03 -0.34 -0.04 2.10 1.72 1ka1A1 ILE 232 H -0.02 0.07 0.17 -0.55 8.25 7.92 1ka1A1 ILE 232 HA -0.03 0.38 0.91 -0.75 4.18 4.68 1ka1A1 ILE 232 HB -0.03 -0.15 0.17 -0.04 1.89 1.83 1ka1A1 ILE 232 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 1ka1A1 ILE 232 HG13 -0.01 -0.02 -0.19 -0.04 1.21 0.94 1ka1A1 ILE 232 HG23 -0.04 0.03 -0.21 -0.04 0.93 0.68 1ka1A1 ILE 232 HD13 -0.00 0.04 -0.02 -0.04 0.88 0.86 1ka1A1 THR 233 H -0.06 0.53 0.32 -0.55 8.28 8.52 1ka1A1 THR 233 HA -0.07 0.20 1.08 -0.75 4.39 4.85 1ka1A1 THR 233 HB -0.12 0.01 0.08 -0.04 4.32 4.25 1ka1A1 THR 233 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.09 1ka1A1 LEU 234 H -0.11 0.66 0.43 -0.55 8.37 8.80 1ka1A1 LEU 234 HA -0.19 0.30 0.87 -0.75 4.35 4.58 1ka1A1 LEU 234 HB2 -0.06 -0.08 0.08 -0.04 1.64 1.54 1ka1A1 LEU 234 HB3 -0.14 -0.04 -0.06 -0.04 1.64 1.36 1ka1A1 LEU 234 HG -0.10 -0.01 -0.45 -0.04 1.64 1.04 1ka1A1 LEU 234 HD13 -0.03 0.01 -0.29 -0.04 0.93 0.58 1ka1A1 LEU 234 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 1ka1A1 GLU 235 H -0.32 0.75 0.37 -0.55 8.60 8.85 1ka1A1 GLU 235 HA -0.32 0.18 0.91 -0.75 4.29 4.31 1ka1A1 GLU 235 HB2 -0.76 0.03 -0.08 -0.04 2.09 1.23 1ka1A1 GLU 235 HB3 -0.30 -0.00 0.04 -0.04 1.99 1.68 1ka1A1 GLU 235 HG2 -0.23 0.05 -0.04 -0.04 2.34 2.08 1ka1A1 GLU 235 HG3 -0.29 -0.11 -0.57 -0.04 2.34 1.33 1ka1A1 GLY 236 H -0.08 0.13 0.12 -0.55 8.43 8.05 1ka1A1 GLY 236 HA2 0.04 0.29 0.61 -0.51 4.01 4.44 1ka1A1 GLY 236 HA3 0.09 -0.05 0.29 -0.51 4.01 3.83 1ka1A1 VAL 237 H 0.10 -0.00 -0.01 -0.55 8.24 7.77 1ka1A1 VAL 237 HA 0.14 0.23 0.59 -0.75 4.13 4.34 1ka1A1 VAL 237 HB 0.05 -0.14 0.03 -0.04 2.12 2.03 1ka1A1 VAL 237 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1ka1A1 VAL 237 HG23 0.09 0.01 -0.21 -0.04 0.95 0.80 1ka1A1 GLU 238 H -0.04 -0.05 0.02 -0.55 8.60 7.99 1ka1A1 GLU 238 HA -0.15 0.13 0.28 -0.75 4.29 3.80 1ka1A1 GLU 238 HB2 -0.79 -0.05 0.17 -0.04 2.09 1.38 1ka1A1 GLU 238 HB3 -0.65 -0.01 0.04 -0.04 1.99 1.33 1ka1A1 GLU 238 HG2 -0.13 -0.05 0.02 -0.04 2.34 2.14 1ka1A1 GLU 238 HG3 -0.33 -0.04 0.04 -0.04 2.34 1.97 1ka1A1 LYS 239 H -0.18 0.21 0.23 -0.55 8.42 8.13 1ka1A1 LYS 239 HA -0.70 0.12 0.35 -0.75 4.32 3.33 1ka1A1 LYS 239 HB2 -0.16 -0.01 0.10 -0.04 1.87 1.76 1ka1A1 LYS 239 HB3 -0.23 0.01 0.12 -0.04 1.79 1.65 1ka1A1 LYS 239 HG2 -0.29 0.01 0.07 -0.04 1.46 1.20 1ka1A1 LYS 239 HG3 -0.16 0.07 0.15 -0.04 1.46 1.47 1ka1A1 LYS 239 HD2 -0.08 0.00 0.05 -0.04 1.69 1.63 1ka1A1 LYS 239 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.58 1ka1A1 LYS 239 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1ka1A1 LYS 239 HE3 -0.04 0.04 0.02 -0.04 2.99 2.98 1ka1A1 GLY 240 H -0.16 0.01 -0.26 -0.55 8.43 7.47 1ka1A1 GLY 240 HA2 -0.06 0.17 0.67 -0.51 4.01 4.28 1ka1A1 GLY 240 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 1ka1A1 HIS 241 H -0.06 0.43 -0.29 -0.55 8.41 7.95 1ka1A1 HIS 241 HA -0.11 0.21 0.87 -0.75 4.63 4.85 1ka1A1 HIS 241 HB2 0.01 0.08 0.05 -0.04 3.26 3.36 1ka1A1 HIS 241 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.21 1ka1A1 HIS 241 HD2 -0.05 0.08 -0.37 -0.04 6.97 6.60 1ka1A1 HIS 241 HE1 0.06 -0.12 0.06 -0.04 7.75 7.70 1ka1A1 SER 242 H 0.01 0.35 -0.04 -0.55 8.46 8.23 1ka1A1 SER 242 HA 0.04 0.20 0.35 -0.75 4.49 4.33 1ka1A1 SER 242 HB2 0.07 -0.06 0.10 -0.04 3.95 4.02 1ka1A1 SER 242 HB3 0.08 0.07 -0.08 -0.04 3.93 3.95 1ka1A1 SER 243 H 0.06 0.47 0.03 -0.55 8.46 8.47 1ka1A1 SER 243 HA 0.02 0.15 0.47 -0.75 4.49 4.38 1ka1A1 SER 243 HB2 0.02 0.15 -0.29 -0.04 3.95 3.79 1ka1A1 SER 243 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 1ka1A1 HIS 244 H 0.09 0.40 0.23 -0.55 8.41 8.58 1ka1A1 HIS 244 HA 0.02 0.06 0.18 -0.75 4.63 4.13 1ka1A1 HIS 244 HB2 -0.00 0.01 0.13 -0.04 3.26 3.36 1ka1A1 HIS 244 HB3 0.02 0.04 -0.05 -0.04 3.20 3.16 1ka1A1 HIS 244 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.85 1ka1A1 HIS 244 HE1 0.03 -0.13 -0.35 -0.04 7.75 7.25 1ka1A1 ASP 245 H 0.08 0.12 -0.12 -0.55 8.40 7.93 1ka1A1 ASP 245 HA 0.05 0.12 0.43 -0.75 4.63 4.47 1ka1A1 ASP 245 HB2 0.02 -0.00 0.05 -0.04 2.71 2.74 1ka1A1 ASP 245 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 1ka1A1 GLU 246 H 0.04 0.09 -0.28 -0.55 8.60 7.91 1ka1A1 GLU 246 HA 0.01 0.13 0.56 -0.75 4.29 4.24 1ka1A1 GLU 246 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1ka1A1 GLU 246 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 1ka1A1 GLU 246 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 1ka1A1 GLU 246 HG3 0.02 -0.10 -0.07 -0.04 2.34 2.15 1ka1A1 GLN 247 H 0.03 0.47 -0.12 -0.55 8.47 8.31 1ka1A1 GLN 247 HA -0.01 0.04 0.59 -0.75 4.36 4.22 1ka1A1 GLN 247 HB2 -0.01 0.09 0.09 -0.04 2.15 2.27 1ka1A1 GLN 247 HB3 -0.06 -0.00 -0.03 -0.04 2.02 1.89 1ka1A1 GLN 247 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.26 1ka1A1 GLN 247 HG3 0.02 0.07 -0.00 -0.04 2.39 2.43 1ka1A1 GLN 247 HE21 -0.07 -0.04 -0.11 -0.04 6.97 6.71 1ka1A1 GLN 247 HE22 -0.13 0.06 -0.10 -0.04 7.69 7.49 1ka1A1 THR 248 H 0.02 0.54 -0.17 -0.55 8.28 8.11 1ka1A1 THR 248 HA -0.00 0.03 0.45 -0.75 4.39 4.12 1ka1A1 THR 248 HB 0.02 0.14 0.15 -0.04 4.32 4.59 1ka1A1 THR 248 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 1ka1A1 ALA 249 H 0.01 0.40 -0.22 -0.55 8.40 8.04 1ka1A1 ALA 249 HA 0.00 0.01 0.41 -0.75 4.34 4.01 1ka1A1 ALA 249 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1ka1A1 ILE 250 H -0.01 0.42 -0.27 -0.55 8.25 7.84 1ka1A1 ILE 250 HA -0.01 0.03 0.37 -0.75 4.18 3.82 1ka1A1 ILE 250 HB -0.02 0.11 0.14 -0.04 1.89 2.08 1ka1A1 ILE 250 HG12 -0.01 -0.02 -0.14 -0.04 1.49 1.27 1ka1A1 ILE 250 HG13 -0.01 0.20 0.05 -0.04 1.21 1.42 1ka1A1 ILE 250 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1ka1A1 ILE 250 HD13 -0.01 -0.04 -0.02 -0.04 0.88 0.77 1ka1A1 LYS 251 H -0.01 0.55 -0.13 -0.55 8.42 8.27 1ka1A1 LYS 251 HA -0.02 -0.05 0.31 -0.75 4.32 3.81 1ka1A1 LYS 251 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1ka1A1 LYS 251 HB3 -0.01 0.19 -0.00 -0.04 1.79 1.92 1ka1A1 LYS 251 HG2 -0.03 -0.07 -0.05 -0.04 1.46 1.27 1ka1A1 LYS 251 HG3 -0.04 0.10 -0.01 -0.04 1.46 1.47 1ka1A1 LYS 251 HD2 -0.03 0.05 -0.20 -0.04 1.69 1.48 1ka1A1 LYS 251 HD3 -0.07 -0.10 -0.14 -0.04 1.68 1.33 1ka1A1 LYS 251 HE2 -0.04 -0.03 -0.34 -0.04 2.99 2.54 1ka1A1 LYS 251 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.90 1ka1A1 ASN 252 H -0.00 0.63 -0.16 -0.55 8.53 8.45 1ka1A1 ASN 252 HA -0.00 0.04 0.32 -0.75 4.76 4.36 1ka1A1 ASN 252 HB2 -0.00 0.06 0.13 -0.04 2.88 3.04 1ka1A1 ASN 252 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 1ka1A1 ASN 252 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.88 1ka1A1 ASN 252 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.61 1ka1A1 LYS 253 H -0.00 0.56 -0.15 -0.55 8.42 8.27 1ka1A1 LYS 253 HA -0.00 0.00 0.42 -0.75 4.32 3.98 1ka1A1 LYS 253 HB2 -0.01 0.12 0.17 -0.04 1.87 2.11 1ka1A1 LYS 253 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.71 1ka1A1 LYS 253 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1ka1A1 LYS 253 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 1ka1A1 LYS 253 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.57 1ka1A1 LYS 253 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1ka1A1 LYS 253 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1ka1A1 LYS 253 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ka1A1 LEU 254 H -0.01 0.45 -0.33 -0.55 8.37 7.93 1ka1A1 LEU 254 HA -0.00 0.10 0.65 -0.75 4.35 4.34 1ka1A1 LEU 254 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1ka1A1 LEU 254 HB3 -0.01 -0.12 0.07 -0.04 1.64 1.54 1ka1A1 LEU 254 HG -0.01 0.22 -0.03 -0.04 1.64 1.78 1ka1A1 LEU 254 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 1ka1A1 LEU 254 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.66 1ka1A1 ASN 255 H -0.00 0.44 -0.45 -0.55 8.53 7.97 1ka1A1 ASN 255 HA -0.00 0.05 0.24 -0.75 4.76 4.29 1ka1A1 ASN 255 HB2 -0.00 0.04 -0.02 -0.04 2.88 2.86 1ka1A1 ASN 255 HB3 -0.00 -0.07 0.18 -0.04 2.79 2.86 1ka1A1 ASN 255 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 1ka1A1 ASN 255 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 1ka1A1 ILE 256 H -0.01 0.44 -0.20 -0.55 8.25 7.94 1ka1A1 ILE 256 HA -0.01 0.21 0.69 -0.75 4.18 4.31 1ka1A1 ILE 256 HB -0.02 -0.11 0.10 -0.04 1.89 1.82 1ka1A1 ILE 256 HG12 -0.01 0.21 -0.06 -0.04 1.49 1.59 1ka1A1 ILE 256 HG13 -0.01 0.04 -0.27 -0.04 1.21 0.93 1ka1A1 ILE 256 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.74 1ka1A1 ILE 256 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.65 1ka1A1 SER 257 H -0.01 0.29 0.17 -0.55 8.46 8.36 1ka1A1 SER 257 HA -0.00 0.19 0.92 -0.75 4.49 4.84 1ka1A1 SER 257 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 1ka1A1 SER 257 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 1ka1A1 LYS 258 H -0.01 0.23 0.08 -0.55 8.42 8.16 1ka1A1 LYS 258 HA 0.00 0.16 0.93 -0.75 4.32 4.66 1ka1A1 LYS 258 HB2 -0.01 0.18 0.15 -0.04 1.87 2.15 1ka1A1 LYS 258 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.71 1ka1A1 LYS 258 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 1ka1A1 LYS 258 HG3 0.00 -0.06 -0.25 -0.04 1.46 1.11 1ka1A1 LYS 258 HD2 -0.00 0.12 -0.11 -0.04 1.69 1.66 1ka1A1 LYS 258 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1ka1A1 LYS 258 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1ka1A1 LYS 258 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ka1A1 SER 259 H 0.00 0.33 0.17 -0.55 8.46 8.41 1ka1A1 SER 259 HA -0.08 0.15 0.87 -0.75 4.49 4.68 1ka1A1 SER 259 HB2 -0.07 0.01 -0.28 -0.04 3.95 3.57 1ka1A1 SER 259 HB3 -0.04 -0.01 -0.14 -0.04 3.93 3.70 1ka1A1 LEU 260 H -0.14 0.73 0.26 -0.55 8.37 8.68 1ka1A1 LEU 260 HA 0.04 0.15 0.82 -0.75 4.35 4.61 1ka1A1 LEU 260 HB2 -0.10 -0.05 0.16 -0.04 1.64 1.61 1ka1A1 LEU 260 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1ka1A1 LEU 260 HG -0.01 -0.03 -0.20 -0.04 1.64 1.36 1ka1A1 LEU 260 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.70 1ka1A1 LEU 260 HD23 0.18 0.04 -0.02 -0.04 0.89 1.06 1ka1A1 HIS 261 H 0.15 0.23 0.07 -0.55 8.41 8.31 1ka1A1 HIS 261 HA -0.05 0.43 0.99 -0.75 4.63 5.25 1ka1A1 HIS 261 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1ka1A1 HIS 261 HB3 -0.00 -0.05 -0.25 -0.04 3.20 2.86 1ka1A1 HIS 261 HD2 -0.03 0.05 -0.19 -0.04 6.97 6.75 1ka1A1 HIS 261 HE1 -0.42 -0.06 -0.12 -0.04 7.75 7.11 1ka1A1 LEU 262 H 0.02 0.67 0.26 -0.55 8.37 8.77 1ka1A1 LEU 262 HA 0.10 0.07 0.47 -0.75 4.35 4.23 1ka1A1 LEU 262 HB2 0.09 -0.06 0.07 -0.04 1.64 1.70 1ka1A1 LEU 262 HB3 0.12 0.17 -0.05 -0.04 1.64 1.85 1ka1A1 LEU 262 HG -0.02 -0.04 -0.31 -0.04 1.64 1.23 1ka1A1 LEU 262 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.62 1ka1A1 LEU 262 HD23 -0.07 0.01 -0.38 -0.04 0.89 0.40 1ka1A1 ASP 263 H 0.11 0.16 0.15 -0.55 8.40 8.27 1ka1A1 ASP 263 HA 0.10 -0.01 0.67 -0.75 4.63 4.64 1ka1A1 ASP 263 HB2 0.16 0.39 0.14 -0.04 2.71 3.36 1ka1A1 ASP 263 HB3 0.16 -0.15 0.16 -0.04 2.70 2.83 1ka1A1 SER 264 H 0.11 0.06 0.11 -0.55 8.46 8.19 1ka1A1 SER 264 HA 0.11 -0.00 0.22 -0.75 4.49 4.07 1ka1A1 SER 264 HB2 0.12 -0.02 -0.04 -0.04 3.95 3.97 1ka1A1 SER 264 HB3 0.15 0.07 -0.52 -0.04 3.93 3.60 1ka1A1 GLN 265 H 0.10 0.17 0.05 -0.55 8.47 8.25 1ka1A1 GLN 265 HA 0.02 0.10 0.46 -0.75 4.36 4.19 1ka1A1 GLN 265 HB2 0.13 0.04 -0.04 -0.04 2.15 2.24 1ka1A1 GLN 265 HB3 0.26 -0.01 0.02 -0.04 2.02 2.24 1ka1A1 GLN 265 HG2 0.28 0.12 0.02 -0.04 2.40 2.78 1ka1A1 GLN 265 HG3 0.14 -0.05 0.02 -0.04 2.39 2.46 1ka1A1 GLN 265 HE21 0.13 -0.15 -0.24 -0.04 6.97 6.67 1ka1A1 GLN 265 HE22 0.15 0.07 -0.06 -0.04 7.69 7.81 1ka1A1 ALA 266 H 0.03 0.10 -0.55 -0.55 8.40 7.43 1ka1A1 ALA 266 HA -0.10 0.07 0.39 -0.75 4.34 3.94 1ka1A1 ALA 266 HB3 -0.02 0.08 -0.09 -0.04 1.41 1.34 1ka1A1 LYS 267 H -0.05 0.50 -0.44 -0.55 8.42 7.88 1ka1A1 LYS 267 HA -0.13 0.08 0.25 -0.75 4.32 3.77 1ka1A1 LYS 267 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1ka1A1 LYS 267 HB3 0.02 -0.01 -0.19 -0.04 1.79 1.57 1ka1A1 LYS 267 HG2 -0.11 0.00 -0.17 -0.04 1.46 1.14 1ka1A1 LYS 267 HG3 -0.05 0.10 -0.25 -0.04 1.46 1.22 1ka1A1 LYS 267 HD2 -0.30 -0.04 -0.37 -0.04 1.69 0.94 1ka1A1 LYS 267 HD3 -0.14 0.19 -0.32 -0.04 1.68 1.36 1ka1A1 LYS 267 HE2 -0.14 -0.04 -0.19 -0.04 2.99 2.58 1ka1A1 LYS 267 HE3 -0.22 -0.12 -0.23 -0.04 2.99 2.38 1ka1A1 TYR 268 H -0.12 0.17 -0.24 -0.55 8.29 7.54 1ka1A1 TYR 268 HA -0.15 0.07 0.38 -0.75 4.56 4.11 1ka1A1 TYR 268 HB2 -0.13 0.12 0.01 -0.04 3.06 3.01 1ka1A1 TYR 268 HB3 -0.19 0.04 -0.10 -0.04 2.98 2.69 1ka1A1 TYR 268 HD2 -0.25 -0.01 -0.05 -0.04 7.15 6.80 1ka1A1 TYR 268 HE2 -0.45 0.07 -0.06 -0.04 6.85 6.37 1ka1A1 CYS 269 H -0.17 0.29 -0.43 -0.55 8.50 7.64 1ka1A1 CYS 269 HA -0.48 0.07 0.33 -0.75 4.58 3.75 1ka1A1 CYS 269 HB2 -0.61 0.13 0.03 -0.04 2.97 2.48 1ka1A1 CYS 269 HB3 -2.34 0.02 -0.11 -0.04 2.97 0.50 1ka1A1 LEU 270 H -0.27 0.46 -0.21 -0.55 8.37 7.81 1ka1A1 LEU 270 HA -0.23 0.07 0.36 -0.75 4.35 3.79 1ka1A1 LEU 270 HB2 -0.22 0.08 -0.03 -0.04 1.64 1.43 1ka1A1 LEU 270 HB3 -0.25 -0.00 -0.14 -0.04 1.64 1.20 1ka1A1 LEU 270 HG -0.29 0.09 -0.09 -0.04 1.64 1.32 1ka1A1 LEU 270 HD13 -0.64 -0.01 -0.17 -0.04 0.93 0.07 1ka1A1 LEU 270 HD23 -0.29 -0.00 -0.14 -0.04 0.89 0.42 1ka1A1 LEU 271 H -0.12 0.42 -0.36 -0.55 8.37 7.76 1ka1A1 LEU 271 HA -0.09 0.05 0.32 -0.75 4.35 3.89 1ka1A1 LEU 271 HB2 -0.02 -0.04 -0.12 -0.04 1.64 1.42 1ka1A1 LEU 271 HB3 -0.04 0.11 0.02 -0.04 1.64 1.69 1ka1A1 LEU 271 HG -0.07 0.09 -0.41 -0.04 1.64 1.21 1ka1A1 LEU 271 HD13 -0.03 0.01 -0.34 -0.04 0.93 0.54 1ka1A1 LEU 271 HD23 0.02 -0.03 -0.29 -0.04 0.89 0.55 1ka1A1 ALA 272 H -0.13 0.50 -0.27 -0.55 8.40 7.96 1ka1A1 ALA 272 HA -0.13 0.04 0.21 -0.75 4.34 3.71 1ka1A1 ALA 272 HB3 -0.10 -0.01 -0.13 -0.04 1.41 1.12 1ka1A1 LEU 273 H -0.15 0.37 -0.41 -0.55 8.37 7.63 1ka1A1 LEU 273 HA -0.13 0.03 0.52 -0.75 4.35 4.02 1ka1A1 LEU 273 HB2 -0.13 0.04 0.01 -0.04 1.64 1.51 1ka1A1 LEU 273 HB3 -0.15 -0.01 -0.01 -0.04 1.64 1.43 1ka1A1 LEU 273 HG -0.15 0.03 -0.07 -0.04 1.64 1.40 1ka1A1 LEU 273 HD13 -0.54 -0.00 -0.00 -0.04 0.93 0.34 1ka1A1 LEU 273 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.53 1ka1A1 GLY 274 H -0.10 0.29 -0.44 -0.55 8.43 7.63 1ka1A1 GLY 274 HA2 -0.08 -0.12 0.39 -0.51 4.01 3.68 1ka1A1 GLY 274 HA3 -0.06 0.23 0.71 -0.51 4.01 4.39 1ka1A1 LEU 275 H -0.10 0.44 0.10 -0.55 8.37 8.27 1ka1A1 LEU 275 HA -0.04 0.19 0.64 -0.75 4.35 4.38 1ka1A1 LEU 275 HB2 -0.12 -0.05 -0.03 -0.04 1.64 1.39 1ka1A1 LEU 275 HB3 -0.05 0.00 0.04 -0.04 1.64 1.59 1ka1A1 LEU 275 HG -0.09 0.02 -0.27 -0.04 1.64 1.26 1ka1A1 LEU 275 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 1ka1A1 LEU 275 HD23 -0.02 0.04 -0.20 -0.04 0.89 0.67 1ka1A1 ALA 276 H -0.08 0.24 -0.00 -0.55 8.40 8.01 1ka1A1 ALA 276 HA -0.05 0.12 0.30 -0.75 4.34 3.97 1ka1A1 ALA 276 HB3 -0.08 0.03 -0.17 -0.04 1.41 1.14 1ka1A1 ASP 277 H -0.04 0.55 0.29 -0.55 8.40 8.66 1ka1A1 ASP 277 HA -0.04 0.23 0.89 -0.75 4.63 4.96 1ka1A1 ASP 277 HB2 -0.02 0.03 0.05 -0.04 2.71 2.74 1ka1A1 ASP 277 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1ka1A1 VAL 278 H -0.02 0.30 0.27 -0.55 8.24 8.24 1ka1A1 VAL 278 HA 0.05 0.27 1.10 -0.75 4.13 4.79 1ka1A1 VAL 278 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 1ka1A1 VAL 278 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.73 1ka1A1 VAL 278 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.64 1ka1A1 TYR 279 H 0.16 0.71 0.28 -0.55 8.29 8.90 1ka1A1 TYR 279 HA -0.08 0.19 0.86 -0.75 4.56 4.78 1ka1A1 TYR 279 HB2 -0.09 -0.00 -0.08 -0.04 3.06 2.85 1ka1A1 TYR 279 HB3 0.04 -0.04 0.14 -0.04 2.98 3.07 1ka1A1 TYR 279 HD2 -0.16 -0.06 -0.34 -0.04 7.15 6.55 1ka1A1 TYR 279 HE2 -0.25 -0.04 -0.23 -0.04 6.85 6.30 1ka1A1 LEU 280 H -0.23 0.61 0.32 -0.55 8.37 8.53 1ka1A1 LEU 280 HA 0.02 0.17 0.99 -0.75 4.35 4.78 1ka1A1 LEU 280 HB2 -0.12 0.01 0.13 -0.04 1.64 1.61 1ka1A1 LEU 280 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 1ka1A1 LEU 280 HG -0.05 0.00 -0.24 -0.04 1.64 1.31 1ka1A1 LEU 280 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 1ka1A1 LEU 280 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1ka1A1 ARG 281 H 0.05 0.45 0.10 -0.55 8.46 8.51 1ka1A1 ARG 281 HA -0.02 0.07 0.70 -0.75 4.34 4.33 1ka1A1 ARG 281 HB2 -0.07 0.02 -0.19 -0.04 1.90 1.62 1ka1A1 ARG 281 HB3 0.21 0.03 0.17 -0.04 1.80 2.17 1ka1A1 ARG 281 HG2 0.11 -0.02 -0.04 -0.04 1.67 1.68 1ka1A1 ARG 281 HG3 0.08 0.02 0.02 -0.04 1.67 1.75 1ka1A1 ARG 281 HD2 0.41 -0.01 -0.07 -0.04 3.22 3.51 1ka1A1 ARG 281 HD3 0.30 -0.04 -0.05 -0.04 3.22 3.38 1ka1A1 LEU 282 H 0.02 0.12 0.00 -0.55 8.37 7.96 1ka1A1 LEU 282 HA 0.03 0.15 0.71 -0.75 4.35 4.49 1ka1A1 LEU 282 HB2 0.03 -0.09 0.07 -0.04 1.64 1.61 1ka1A1 LEU 282 HB3 0.02 0.15 -0.09 -0.04 1.64 1.68 1ka1A1 LEU 282 HG 0.01 0.10 0.00 -0.04 1.64 1.71 1ka1A1 LEU 282 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 1ka1A1 LEU 282 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1ka1A1 PRO 283 HA 0.03 0.06 0.37 -0.51 4.44 4.39 1ka1A1 PRO 283 HB2 0.05 0.12 -0.28 -0.04 2.28 2.13 1ka1A1 PRO 283 HB3 0.07 -0.03 0.03 -0.04 2.02 2.05 1ka1A1 PRO 283 HG2 0.03 0.09 -0.03 -0.04 2.03 2.08 1ka1A1 PRO 283 HG3 0.03 0.02 -0.10 -0.04 2.03 1.94 1ka1A1 PRO 283 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 1ka1A1 PRO 283 HD3 0.03 0.08 0.14 -0.04 3.65 3.86 1ka1A1 ILE 284 H -0.01 0.14 0.04 -0.55 8.25 7.87 1ka1A1 ILE 284 HA 0.01 0.11 0.65 -0.75 4.18 4.19 1ka1A1 ILE 284 HB -0.02 -0.04 0.09 -0.04 1.89 1.87 1ka1A1 ILE 284 HG12 -0.01 -0.07 -0.20 -0.04 1.49 1.17 1ka1A1 ILE 284 HG13 -0.01 -0.10 -0.29 -0.04 1.21 0.76 1ka1A1 ILE 284 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1ka1A1 ILE 284 HD13 -0.05 0.13 -0.04 -0.04 0.88 0.88 1ka1A1 LYS 285 H 0.01 0.10 0.04 -0.55 8.42 8.01 1ka1A1 LYS 285 HA 0.02 0.25 0.89 -0.75 4.32 4.73 1ka1A1 LYS 285 HB2 0.05 -0.02 0.13 -0.04 1.87 1.98 1ka1A1 LYS 285 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1ka1A1 LYS 285 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 1ka1A1 LYS 285 HG3 0.01 -0.01 -0.26 -0.04 1.46 1.16 1ka1A1 LYS 285 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1ka1A1 LYS 285 HD3 0.02 0.02 -0.01 -0.04 1.68 1.68 1ka1A1 LYS 285 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1ka1A1 LYS 285 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1ka1A1 LEU 286 H 0.03 0.24 0.09 -0.55 8.37 8.18 1ka1A1 LEU 286 HA 0.04 0.10 0.37 -0.75 4.35 4.10 1ka1A1 LEU 286 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1ka1A1 LEU 286 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1ka1A1 LEU 286 HG 0.02 0.00 -0.05 -0.04 1.64 1.57 1ka1A1 LEU 286 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1ka1A1 LEU 286 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 1ka1A1 SER 287 H 0.05 -0.04 -0.43 -0.55 8.46 7.48 1ka1A1 SER 287 HA 0.01 0.17 0.49 -0.75 4.49 4.41 1ka1A1 SER 287 HB2 0.02 0.02 0.01 -0.04 3.95 3.97 1ka1A1 SER 287 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 1ka1A1 TYR 288 H 0.16 0.21 -0.29 -0.55 8.29 7.82 1ka1A1 TYR 288 HA -0.01 0.02 0.46 -0.75 4.56 4.27 1ka1A1 TYR 288 HB2 0.00 -0.06 0.10 -0.04 3.06 3.06 1ka1A1 TYR 288 HB3 -0.00 0.05 0.10 -0.04 2.98 3.08 1ka1A1 TYR 288 HD2 -0.00 -0.02 -0.09 -0.04 7.15 6.99 1ka1A1 TYR 288 HE2 0.00 -0.07 -0.04 -0.04 6.85 6.70 1ka1A1 GLN 289 H -0.59 0.13 0.16 -0.55 8.47 7.62 1ka1A1 GLN 289 HA -0.23 0.27 0.89 -0.75 4.36 4.53 1ka1A1 GLN 289 HB2 -0.25 -0.11 0.11 -0.04 2.15 1.86 1ka1A1 GLN 289 HB3 -0.21 0.10 0.06 -0.04 2.02 1.93 1ka1A1 GLN 289 HG2 -0.12 0.16 -0.08 -0.04 2.40 2.32 1ka1A1 GLN 289 HG3 -0.13 0.01 -0.07 -0.04 2.39 2.16 1ka1A1 GLN 289 HE21 -0.07 -0.06 -0.02 -0.04 6.97 6.78 1ka1A1 GLN 289 HE22 -0.07 0.06 -0.02 -0.04 7.69 7.63 1ka1A1 GLU 290 H -0.18 0.27 0.07 -0.55 8.60 8.21 1ka1A1 GLU 290 HA -0.05 0.00 0.50 -0.75 4.29 3.99 1ka1A1 GLU 290 HB2 -0.08 0.01 0.02 -0.04 2.09 1.99 1ka1A1 GLU 290 HB3 0.13 0.02 -0.11 -0.04 1.99 1.98 1ka1A1 GLU 290 HG2 0.14 0.03 -0.02 -0.04 2.34 2.44 1ka1A1 GLU 290 HG3 0.01 0.03 -0.12 -0.04 2.34 2.22 1ka1A1 LYS 291 H -0.16 0.07 0.20 -0.55 8.42 7.97 1ka1A1 LYS 291 HA -0.55 0.35 0.77 -0.75 4.32 4.15 1ka1A1 LYS 291 HB2 -0.95 -0.17 0.09 -0.04 1.87 0.81 1ka1A1 LYS 291 HB3 -2.35 0.04 0.09 -0.04 1.79 -0.48 1ka1A1 LYS 291 HG2 -0.16 -0.03 0.13 -0.04 1.46 1.36 1ka1A1 LYS 291 HG3 -0.13 -0.01 0.06 -0.04 1.46 1.34 1ka1A1 LYS 291 HD2 -0.48 0.04 0.00 -0.04 1.69 1.21 1ka1A1 LYS 291 HD3 -0.37 0.10 -0.16 -0.04 1.68 1.21 1ka1A1 LYS 291 HE2 0.11 -0.05 0.03 -0.04 2.99 3.03 1ka1A1 LYS 291 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.93 1ka1A1 ILE 292 H -0.40 0.77 0.22 -0.55 8.25 8.29 1ka1A1 ILE 292 HA 0.12 0.05 0.12 -0.75 4.18 3.71 1ka1A1 ILE 292 HB 0.40 -0.07 -0.06 -0.04 1.89 2.11 1ka1A1 ILE 292 HG12 0.00 0.20 0.11 -0.04 1.49 1.77 1ka1A1 ILE 292 HG13 0.26 -0.13 -0.06 -0.04 1.21 1.24 1ka1A1 ILE 292 HG23 0.01 0.04 -0.31 -0.04 0.93 0.64 1ka1A1 ILE 292 HD13 0.38 0.06 -0.06 -0.04 0.88 1.22 1ka1A1 TRP 293 H -0.43 0.20 -0.23 -0.55 7.97 6.96 1ka1A1 TRP 293 HA 0.12 0.06 0.32 -0.75 4.62 4.37 1ka1A1 TRP 293 HB2 0.08 -0.04 -0.22 -0.04 3.23 3.01 1ka1A1 TRP 293 HB3 0.12 0.09 -0.13 -0.04 3.23 3.27 1ka1A1 TRP 293 HD1 0.05 -0.06 -0.28 -0.04 7.22 6.89 1ka1A1 TRP 293 HE1 0.04 -0.01 0.01 -0.04 10.20 10.20 1ka1A1 TRP 293 HE3 0.11 0.01 -0.09 -0.04 7.59 7.58 1ka1A1 TRP 293 HZ2 0.04 -0.00 0.04 -0.04 7.44 7.47 1ka1A1 TRP 293 HZ3 0.05 0.10 -0.05 -0.04 7.13 7.19 1ka1A1 TRP 293 HH2 0.03 0.06 0.02 -0.04 7.19 7.26 1ka1A1 ASP 294 H -0.22 0.46 -0.49 -0.55 8.40 7.60 1ka1A1 ASP 294 HA 0.07 0.05 0.57 -0.75 4.63 4.56 1ka1A1 ASP 294 HB2 -0.23 0.22 0.09 -0.04 2.71 2.75 1ka1A1 ASP 294 HB3 -0.39 -0.02 0.08 -0.04 2.70 2.33 1ka1A1 HIS 295 H 0.15 0.35 -0.32 -0.55 8.41 8.05 1ka1A1 HIS 295 HA 0.30 0.13 0.80 -0.75 4.63 5.11 1ka1A1 HIS 295 HB2 0.32 0.07 -0.17 -0.04 3.26 3.45 1ka1A1 HIS 295 HB3 0.34 -0.00 -0.08 -0.04 3.20 3.41 1ka1A1 HIS 295 HD2 0.05 0.13 -0.24 -0.04 6.97 6.86 1ka1A1 HIS 295 HE1 0.33 -0.01 -0.13 -0.04 7.75 7.90 1ka1A1 ALA 296 H 0.15 0.27 0.06 -0.55 8.40 8.34 1ka1A1 ALA 296 HA -0.77 0.09 0.14 -0.75 4.34 3.05 1ka1A1 ALA 296 HB3 -0.14 0.03 -0.03 -0.04 1.41 1.23 1ka1A1 ALA 297 H 0.01 0.13 -0.15 -0.55 8.40 7.85 1ka1A1 ALA 297 HA -0.07 0.13 0.39 -0.75 4.34 4.03 1ka1A1 ALA 297 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 1ka1A1 GLY 298 H -0.07 0.05 -0.47 -0.55 8.43 7.40 1ka1A1 GLY 298 HA2 -0.21 0.06 0.24 -0.51 4.01 3.58 1ka1A1 GLY 298 HA3 -0.68 0.04 0.15 -0.51 4.01 3.01 1ka1A1 ASN 299 H -0.19 0.41 -0.34 -0.55 8.53 7.86 1ka1A1 ASN 299 HA 0.02 0.01 0.26 -0.75 4.76 4.30 1ka1A1 ASN 299 HB2 0.11 0.04 0.04 -0.04 2.88 3.02 1ka1A1 ASN 299 HB3 -0.29 0.15 0.13 -0.04 2.79 2.73 1ka1A1 ASN 299 HD21 0.11 0.04 0.01 -0.04 7.03 7.15 1ka1A1 ASN 299 HD22 0.41 -0.04 -0.01 -0.04 7.74 8.06 1ka1A1 VAL 300 H -0.16 0.32 -0.25 -0.55 8.24 7.60 1ka1A1 VAL 300 HA -0.05 0.09 0.39 -0.75 4.13 3.81 1ka1A1 VAL 300 HB -0.14 0.02 -0.15 -0.04 2.12 1.82 1ka1A1 VAL 300 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.55 1ka1A1 VAL 300 HG23 -0.05 -0.00 -0.30 -0.04 0.95 0.55 1ka1A1 ILE 301 H -0.10 0.37 -0.26 -0.55 8.25 7.71 1ka1A1 ILE 301 HA -0.02 0.07 0.32 -0.75 4.18 3.79 1ka1A1 ILE 301 HB -0.08 0.00 -0.03 -0.04 1.89 1.74 1ka1A1 ILE 301 HG12 0.06 0.02 -0.34 -0.04 1.49 1.19 1ka1A1 ILE 301 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 1ka1A1 ILE 301 HG23 0.00 0.00 -0.28 -0.04 0.93 0.62 1ka1A1 ILE 301 HD13 0.08 -0.01 -0.41 -0.04 0.88 0.49 1ka1A1 VAL 302 H -0.19 0.66 -0.20 -0.55 8.24 7.96 1ka1A1 VAL 302 HA -0.14 0.05 0.23 -0.75 4.13 3.52 1ka1A1 VAL 302 HB -0.29 0.10 -0.02 -0.04 2.12 1.86 1ka1A1 VAL 302 HG13 -0.14 0.01 -0.34 -0.04 0.97 0.46 1ka1A1 VAL 302 HG23 -0.26 -0.01 -0.09 -0.04 0.95 0.55 1ka1A1 HIS 303 H 0.00 0.45 -0.24 -0.55 8.41 8.07 1ka1A1 HIS 303 HA -0.08 0.18 0.35 -0.75 4.63 4.32 1ka1A1 HIS 303 HB2 -0.06 0.03 0.11 -0.04 3.26 3.30 1ka1A1 HIS 303 HB3 -0.07 0.02 0.10 -0.04 3.20 3.21 1ka1A1 HIS 303 HD2 -0.04 0.02 0.06 -0.04 6.97 6.96 1ka1A1 HIS 303 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 1ka1A1 GLU 304 H -0.00 0.59 -0.20 -0.55 8.60 8.45 1ka1A1 GLU 304 HA -0.12 0.02 0.50 -0.75 4.29 3.94 1ka1A1 GLU 304 HB2 -0.02 0.13 -0.07 -0.04 2.09 2.09 1ka1A1 GLU 304 HB3 -0.02 -0.19 -0.14 -0.04 1.99 1.59 1ka1A1 GLU 304 HG2 0.07 0.10 -0.06 -0.04 2.34 2.41 1ka1A1 GLU 304 HG3 0.03 0.09 -0.23 -0.04 2.34 2.19 1ka1A1 ALA 305 H -0.15 0.35 -0.40 -0.55 8.40 7.65 1ka1A1 ALA 305 HA -0.26 0.25 0.88 -0.75 4.34 4.47 1ka1A1 ALA 305 HB3 -0.18 -0.02 0.05 -0.04 1.41 1.22 1ka1A1 GLY 306 H -0.28 0.39 -0.36 -0.55 8.43 7.62 1ka1A1 GLY 306 HA2 -0.21 -0.00 0.31 -0.51 4.01 3.60 1ka1A1 GLY 306 HA3 -0.40 0.09 0.64 -0.51 4.01 3.84 1ka1A1 GLY 307 H -0.18 0.46 0.05 -0.55 8.43 8.22 1ka1A1 GLY 307 HA2 -0.04 0.21 0.53 -0.51 4.01 4.19 1ka1A1 GLY 307 HA3 -0.08 -0.01 0.27 -0.51 4.01 3.67 1ka1A1 ILE 308 H -0.03 0.56 0.24 -0.55 8.25 8.47 1ka1A1 ILE 308 HA -0.06 0.17 0.79 -0.75 4.18 4.32 1ka1A1 ILE 308 HB -0.28 -0.10 -0.02 -0.04 1.89 1.44 1ka1A1 ILE 308 HG12 -0.07 0.11 -0.19 -0.04 1.49 1.30 1ka1A1 ILE 308 HG13 -0.04 0.08 -0.48 -0.04 1.21 0.73 1ka1A1 ILE 308 HG23 -0.60 -0.00 -0.18 -0.04 0.93 0.10 1ka1A1 ILE 308 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 1ka1A1 HIS 309 H -0.01 0.26 0.09 -0.55 8.41 8.20 1ka1A1 HIS 309 HA 0.03 0.22 1.02 -0.75 4.63 5.15 1ka1A1 HIS 309 HB2 -0.06 0.01 -0.20 -0.04 3.26 2.96 1ka1A1 HIS 309 HB3 -0.04 -0.03 0.14 -0.04 3.20 3.23 1ka1A1 HIS 309 HD2 0.04 0.20 -0.10 -0.04 6.97 7.07 1ka1A1 HIS 309 HE1 -0.13 0.03 -0.10 -0.04 7.75 7.51 1ka1A1 THR 310 H 0.24 0.77 0.33 -0.55 8.28 9.07 1ka1A1 THR 310 HA -0.05 0.11 0.74 -0.75 4.39 4.44 1ka1A1 THR 310 HB 0.06 -0.13 0.07 -0.04 4.32 4.28 1ka1A1 THR 310 HG23 0.01 -0.02 -0.44 -0.04 1.22 0.73 1ka1A1 ASP 311 H -0.03 0.30 0.16 -0.55 8.40 8.28 1ka1A1 ASP 311 HA -0.05 0.36 0.68 -0.75 4.63 4.87 1ka1A1 ASP 311 HB2 -0.04 0.18 0.13 -0.04 2.71 2.93 1ka1A1 ASP 311 HB3 -0.07 0.04 0.10 -0.04 2.70 2.74 1ka1A1 ALA 312 H -0.00 0.67 0.12 -0.55 8.40 8.65 1ka1A1 ALA 312 HA 0.02 0.19 0.59 -0.75 4.34 4.38 1ka1A1 ALA 312 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1ka1A1 MET 313 H -0.00 -0.15 -0.05 -0.55 8.47 7.73 1ka1A1 MET 313 HA 0.00 0.29 0.99 -0.75 4.52 5.05 1ka1A1 MET 313 HB2 -0.01 -0.12 0.13 -0.04 2.15 2.11 1ka1A1 MET 313 HB3 -0.00 0.08 -0.01 -0.04 2.03 2.05 1ka1A1 MET 313 HG2 0.00 0.14 -0.22 -0.04 2.63 2.52 1ka1A1 MET 313 HG3 0.00 -0.05 -0.28 -0.04 2.56 2.19 1ka1A1 MET 313 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 1ka1A1 GLU 314 H -0.01 -0.05 0.13 -0.55 8.60 8.13 1ka1A1 GLU 314 HA -0.00 0.24 0.46 -0.75 4.29 4.23 1ka1A1 GLU 314 HB2 -0.02 -0.12 0.05 -0.04 2.09 1.96 1ka1A1 GLU 314 HB3 -0.01 0.09 0.01 -0.04 1.99 2.04 1ka1A1 GLU 314 HG2 -0.01 0.09 -0.00 -0.04 2.34 2.38 1ka1A1 GLU 314 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.24 1ka1A1 ASP 315 H 0.02 -0.08 -0.26 -0.55 8.40 7.53 1ka1A1 ASP 315 HA 0.07 0.03 0.16 -0.75 4.63 4.14 1ka1A1 ASP 315 HB2 0.03 0.01 -0.39 -0.04 2.71 2.32 1ka1A1 ASP 315 HB3 0.03 0.22 0.24 -0.04 2.70 3.15 1ka1A1 VAL 316 H -0.00 -0.10 -0.02 -0.55 8.24 7.57 1ka1A1 VAL 316 HA -0.01 0.28 0.86 -0.75 4.13 4.51 1ka1A1 VAL 316 HB -0.03 0.11 0.05 -0.04 2.12 2.21 1ka1A1 VAL 316 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 1ka1A1 VAL 316 HG23 -0.04 -0.03 -0.08 -0.04 0.95 0.75 1ka1A1 PRO 317 HA -0.06 0.19 0.61 -0.51 4.44 4.67 1ka1A1 PRO 317 HB2 -0.05 0.06 -0.04 -0.04 2.28 2.20 1ka1A1 PRO 317 HB3 -0.04 0.06 0.16 -0.04 2.02 2.16 1ka1A1 PRO 317 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1ka1A1 PRO 317 HG3 -0.03 0.06 0.09 -0.04 2.03 2.12 1ka1A1 PRO 317 HD2 -0.03 0.08 0.19 -0.04 3.68 3.87 1ka1A1 PRO 317 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1ka1A1 LEU 318 H -0.13 0.21 0.14 -0.55 8.37 8.05 1ka1A1 LEU 318 HA -0.23 0.03 0.58 -0.75 4.35 3.97 1ka1A1 LEU 318 HB2 -0.16 0.01 -0.01 -0.04 1.64 1.44 1ka1A1 LEU 318 HB3 -0.60 -0.03 -0.12 -0.04 1.64 0.85 1ka1A1 LEU 318 HG -0.37 0.03 -0.23 -0.04 1.64 1.04 1ka1A1 LEU 318 HD13 -0.60 0.00 -0.17 -0.04 0.93 0.13 1ka1A1 LEU 318 HD23 -0.25 0.03 -0.26 -0.04 0.89 0.37 1ka1A1 ASP 319 H -0.29 0.11 0.10 -0.55 8.40 7.77 1ka1A1 ASP 319 HA -0.07 0.23 0.83 -0.75 4.63 4.87 1ka1A1 ASP 319 HB2 -0.09 0.12 -0.03 -0.04 2.71 2.67 1ka1A1 ASP 319 HB3 -0.14 -0.08 0.20 -0.04 2.70 2.65 1ka1A1 PHE 320 H 0.15 0.39 0.15 -0.55 8.34 8.47 1ka1A1 PHE 320 HA -0.00 0.12 0.57 -0.75 4.62 4.55 1ka1A1 PHE 320 HB2 -0.05 0.16 -0.01 -0.04 3.15 3.21 1ka1A1 PHE 320 HB3 0.00 -0.04 0.04 -0.04 3.06 3.02 1ka1A1 PHE 320 HD2 -0.03 0.07 -0.09 -0.04 7.28 7.20 1ka1A1 PHE 320 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 1ka1A1 PHE 320 HZ 0.01 0.01 -0.34 -0.04 7.32 6.96 1ka1A1 GLY 321 H 0.03 0.08 -0.44 -0.55 8.43 7.55 1ka1A1 GLY 321 HA2 0.15 0.29 0.64 -0.51 4.01 4.57 1ka1A1 GLY 321 HA3 0.06 0.07 0.23 -0.51 4.01 3.86 1ka1A1 ASN 322 H -0.00 0.24 -0.23 -0.55 8.53 7.99 1ka1A1 ASN 322 HA -0.03 0.14 0.52 -0.75 4.76 4.63 1ka1A1 ASN 322 HB2 -0.07 -0.07 0.02 -0.04 2.88 2.72 1ka1A1 ASN 322 HB3 -0.09 0.20 0.15 -0.04 2.79 3.01 1ka1A1 ASN 322 HD21 -0.06 0.00 0.04 -0.04 7.03 6.98 1ka1A1 ASN 322 HD22 -0.05 0.01 0.05 -0.04 7.74 7.71 1ka1A1 GLY 323 H -0.01 0.04 -0.27 -0.55 8.43 7.65 1ka1A1 GLY 323 HA2 -0.13 0.18 0.29 -0.51 4.01 3.83 1ka1A1 GLY 323 HA3 -0.09 0.15 0.91 -0.51 4.01 4.48 1ka1A1 ARG 324 H -0.07 0.20 0.14 -0.55 8.46 8.18 1ka1A1 ARG 324 HA 0.01 0.07 0.49 -0.75 4.34 4.15 1ka1A1 ARG 324 HB2 -0.03 0.03 0.09 -0.04 1.90 1.95 1ka1A1 ARG 324 HB3 -0.05 -0.09 0.08 -0.04 1.80 1.70 1ka1A1 ARG 324 HG2 0.20 -0.03 -0.01 -0.04 1.67 1.80 1ka1A1 ARG 324 HG3 0.00 0.05 0.05 -0.04 1.67 1.74 1ka1A1 ARG 324 HD2 0.11 -0.02 0.03 -0.04 3.22 3.30 1ka1A1 ARG 324 HD3 0.37 -0.08 0.02 -0.04 3.22 3.49 1ka1A1 THR 325 H -0.11 0.16 -0.36 -0.55 8.28 7.42 1ka1A1 THR 325 HA -0.24 0.20 1.11 -0.75 4.39 4.70 1ka1A1 THR 325 HB -0.22 0.11 -0.08 -0.04 4.32 4.09 1ka1A1 THR 325 HG23 -0.18 -0.03 -0.22 -0.04 1.22 0.75 1ka1A1 LEU 326 H -0.20 0.63 0.14 -0.55 8.37 8.40 1ka1A1 LEU 326 HA -0.21 0.15 0.85 -0.75 4.35 4.38 1ka1A1 LEU 326 HB2 -0.18 -0.00 0.05 -0.04 1.64 1.46 1ka1A1 LEU 326 HB3 -0.24 -0.10 -0.02 -0.04 1.64 1.23 1ka1A1 LEU 326 HG -0.22 0.01 -0.31 -0.04 1.64 1.07 1ka1A1 LEU 326 HD13 -0.26 -0.02 -0.21 -0.04 0.93 0.40 1ka1A1 LEU 326 HD23 -0.73 -0.00 -0.20 -0.04 0.89 -0.08 1ka1A1 ALA 327 H -0.14 0.11 0.16 -0.55 8.40 7.98 1ka1A1 ALA 327 HA -0.10 0.17 0.44 -0.75 4.34 4.09 1ka1A1 ALA 327 HB3 -0.08 0.00 0.08 -0.04 1.41 1.37 1ka1A1 THR 328 H -0.13 -0.10 -0.11 -0.55 8.28 7.40 1ka1A1 THR 328 HA -0.06 0.13 0.57 -0.75 4.39 4.28 1ka1A1 THR 328 HB -0.07 -0.06 0.11 -0.04 4.32 4.26 1ka1A1 THR 328 HG23 -0.08 0.01 0.02 -0.04 1.22 1.14 1ka1A1 LYS 329 H -0.04 0.05 0.20 -0.55 8.42 8.08 1ka1A1 LYS 329 HA -0.01 0.22 0.91 -0.75 4.32 4.69 1ka1A1 LYS 329 HB2 -0.01 -0.11 0.16 -0.04 1.87 1.87 1ka1A1 LYS 329 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1ka1A1 LYS 329 HG2 -0.02 -0.06 -0.08 -0.04 1.46 1.26 1ka1A1 LYS 329 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 1ka1A1 LYS 329 HD2 0.01 0.13 0.09 -0.04 1.69 1.88 1ka1A1 LYS 329 HD3 0.00 -0.05 0.07 -0.04 1.68 1.67 1ka1A1 LYS 329 HE2 -0.04 0.09 -0.25 -0.04 2.99 2.74 1ka1A1 LYS 329 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.86 1ka1A1 GLY 330 H 0.03 0.17 0.11 -0.55 8.43 8.20 1ka1A1 GLY 330 HA2 0.05 0.10 0.38 -0.51 4.01 4.03 1ka1A1 GLY 330 HA3 0.03 0.07 0.54 -0.51 4.01 4.15 1ka1A1 VAL 331 H 0.08 0.65 0.26 -0.55 8.24 8.67 1ka1A1 VAL 331 HA 0.01 0.23 0.74 -0.75 4.13 4.35 1ka1A1 VAL 331 HB 0.21 -0.06 -0.03 -0.04 2.12 2.20 1ka1A1 VAL 331 HG13 0.18 0.02 -0.22 -0.04 0.97 0.91 1ka1A1 VAL 331 HG23 -0.48 -0.03 -0.31 -0.04 0.95 0.10 1ka1A1 ILE 332 H 0.15 0.70 0.05 -0.55 8.25 8.60 1ka1A1 ILE 332 HA 0.26 0.27 0.83 -0.75 4.18 4.78 1ka1A1 ILE 332 HB 0.06 0.08 -0.04 -0.04 1.89 1.96 1ka1A1 ILE 332 HG12 0.05 -0.01 0.07 -0.04 1.49 1.56 1ka1A1 ILE 332 HG13 0.06 -0.14 -0.61 -0.04 1.21 0.48 1ka1A1 ILE 332 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 1ka1A1 ILE 332 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.72 1ka1A1 ALA 333 H 0.32 0.45 0.29 -0.55 8.40 8.91 1ka1A1 ALA 333 HA 0.32 0.31 0.95 -0.75 4.34 5.16 1ka1A1 ALA 333 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1ka1A1 SER 334 H 0.16 0.59 0.37 -0.55 8.46 9.04 1ka1A1 SER 334 HA 0.08 0.22 0.74 -0.75 4.49 4.78 1ka1A1 SER 334 HB2 0.10 0.16 0.26 -0.04 3.95 4.42 1ka1A1 SER 334 HB3 0.15 0.01 -0.17 -0.04 3.93 3.87 1ka1A1 SER 335 H 0.02 0.53 0.34 -0.55 8.46 8.80 1ka1A1 SER 335 HA -0.06 0.05 0.60 -0.75 4.49 4.32 1ka1A1 SER 335 HB2 -0.29 0.30 0.22 -0.04 3.95 4.14 1ka1A1 SER 335 HB3 -0.11 -0.07 0.26 -0.04 3.93 3.97 1ka1A1 GLY 336 H 0.12 -0.12 -0.34 -0.55 8.43 7.55 1ka1A1 GLY 336 HA2 0.12 -0.01 0.19 -0.51 4.01 3.80 1ka1A1 GLY 336 HA3 0.12 0.19 0.68 -0.51 4.01 4.49 1ka1A1 PRO 337 HA 0.04 0.24 0.36 -0.51 4.44 4.58 1ka1A1 PRO 337 HB2 -0.00 -0.14 0.13 -0.04 2.28 2.22 1ka1A1 PRO 337 HB3 -0.06 0.18 0.13 -0.04 2.02 2.22 1ka1A1 PRO 337 HG2 0.02 -0.19 0.01 -0.04 2.03 1.83 1ka1A1 PRO 337 HG3 -0.02 0.13 0.07 -0.04 2.03 2.18 1ka1A1 PRO 337 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 1ka1A1 PRO 337 HD3 0.08 0.24 0.26 -0.04 3.65 4.19 1ka1A1 ARG 338 H 0.02 0.25 0.14 -0.55 8.46 8.32 1ka1A1 ARG 338 HA 0.06 0.06 0.28 -0.75 4.34 3.98 1ka1A1 ARG 338 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 1ka1A1 ARG 338 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1ka1A1 ARG 338 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.59 1ka1A1 ARG 338 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1ka1A1 ARG 338 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1ka1A1 ARG 338 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1ka1A1 GLU 339 H 0.03 0.10 -0.20 -0.55 8.60 7.98 1ka1A1 GLU 339 HA 0.03 0.09 0.45 -0.75 4.29 4.11 1ka1A1 GLU 339 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 1ka1A1 GLU 339 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 1ka1A1 GLU 339 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 1ka1A1 GLU 339 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1ka1A1 LEU 340 H 0.05 0.16 -0.28 -0.55 8.37 7.75 1ka1A1 LEU 340 HA 0.03 0.08 0.49 -0.75 4.35 4.19 1ka1A1 LEU 340 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 1ka1A1 LEU 340 HB3 0.08 0.10 -0.17 -0.04 1.64 1.61 1ka1A1 LEU 340 HG 0.04 -0.07 -0.49 -0.04 1.64 1.08 1ka1A1 LEU 340 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1ka1A1 LEU 340 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1ka1A1 HIS 341 H 0.15 0.49 -0.12 -0.55 8.41 8.39 1ka1A1 HIS 341 HA 0.03 0.02 0.30 -0.75 4.63 4.22 1ka1A1 HIS 341 HB2 0.03 -0.02 -0.01 -0.04 3.26 3.23 1ka1A1 HIS 341 HB3 0.03 0.08 0.03 -0.04 3.20 3.29 1ka1A1 HIS 341 HD2 0.03 0.04 -0.29 -0.04 6.97 6.70 1ka1A1 HIS 341 HE1 0.09 0.09 -0.41 -0.04 7.75 7.48 1ka1A1 ASP 342 H 0.10 0.64 -0.19 -0.55 8.40 8.41 1ka1A1 ASP 342 HA 0.06 -0.00 0.30 -0.75 4.63 4.23 1ka1A1 ASP 342 HB2 0.04 0.07 0.05 -0.04 2.71 2.82 1ka1A1 ASP 342 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 1ka1A1 LEU 343 H 0.01 0.46 -0.27 -0.55 8.37 8.03 1ka1A1 LEU 343 HA -0.00 0.02 0.51 -0.75 4.35 4.12 1ka1A1 LEU 343 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 1ka1A1 LEU 343 HB3 0.00 0.16 0.22 -0.04 1.64 1.98 1ka1A1 LEU 343 HG -0.01 -0.00 -0.29 -0.04 1.64 1.30 1ka1A1 LEU 343 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1ka1A1 LEU 343 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1ka1A1 VAL 344 H -0.05 0.55 -0.15 -0.55 8.24 8.03 1ka1A1 VAL 344 HA -0.04 0.04 0.32 -0.75 4.13 3.69 1ka1A1 VAL 344 HB -0.20 0.11 0.10 -0.04 2.12 2.09 1ka1A1 VAL 344 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.68 1ka1A1 VAL 344 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.87 1ka1A1 VAL 345 H -0.12 0.59 -0.08 -0.55 8.24 8.08 1ka1A1 VAL 345 HA -0.05 0.03 0.29 -0.75 4.13 3.64 1ka1A1 VAL 345 HB -0.01 0.06 -0.04 -0.04 2.12 2.09 1ka1A1 VAL 345 HG13 0.01 -0.02 -0.40 -0.04 0.97 0.52 1ka1A1 VAL 345 HG23 -0.14 0.04 -0.07 -0.04 0.95 0.73 1ka1A1 SER 346 H -0.02 0.58 -0.21 -0.55 8.46 8.27 1ka1A1 SER 346 HA -0.00 0.04 0.52 -0.75 4.49 4.29 1ka1A1 SER 346 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 1ka1A1 SER 346 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 1ka1A1 THR 347 H -0.02 0.54 -0.29 -0.55 8.28 7.96 1ka1A1 THR 347 HA -0.01 0.01 0.56 -0.75 4.39 4.20 1ka1A1 THR 347 HB -0.02 0.11 0.16 -0.04 4.32 4.53 1ka1A1 THR 347 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1ka1A1 SER 348 H -0.02 0.60 -0.04 -0.55 8.46 8.46 1ka1A1 SER 348 HA -0.01 -0.06 0.40 -0.75 4.49 4.07 1ka1A1 SER 348 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 1ka1A1 SER 348 HB3 -0.01 0.15 0.25 -0.04 3.93 4.28 1ka1A1 CYS 349 H -0.01 0.73 -0.00 -0.55 8.50 8.67 1ka1A1 CYS 349 HA -0.00 -0.07 0.52 -0.75 4.58 4.28 1ka1A1 CYS 349 HB2 -0.00 0.20 0.23 -0.04 2.97 3.37 1ka1A1 CYS 349 HB3 -0.00 0.09 0.19 -0.04 2.97 3.21 1ka1A1 ASP 350 H -0.00 0.56 -0.22 -0.55 8.40 8.19 1ka1A1 ASP 350 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1ka1A1 ASP 350 HB2 -0.00 0.04 0.13 -0.04 2.71 2.85 1ka1A1 ASP 350 HB3 -0.00 0.09 0.18 -0.04 2.70 2.93 1ka1A1 VAL 351 H -0.00 0.65 -0.09 -0.55 8.24 8.25 1ka1A1 VAL 351 HA 0.00 0.01 0.37 -0.75 4.13 3.75 1ka1A1 VAL 351 HB 0.00 0.11 0.17 -0.04 2.12 2.35 1ka1A1 VAL 351 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1ka1A1 VAL 351 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.92 1ka1A1 ILE 352 H 0.00 0.66 -0.04 -0.55 8.25 8.33 1ka1A1 ILE 352 HA 0.01 -0.02 0.47 -0.75 4.18 3.89 1ka1A1 ILE 352 HB 0.00 0.11 0.14 -0.04 1.89 2.11 1ka1A1 ILE 352 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1ka1A1 ILE 352 HG13 0.01 0.03 0.06 -0.04 1.21 1.26 1ka1A1 ILE 352 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1ka1A1 ILE 352 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 1ka1A1 GLN 353 H 0.00 0.66 -0.11 -0.55 8.47 8.48 1ka1A1 GLN 353 HA 0.00 -0.03 0.37 -0.75 4.36 3.95 1ka1A1 GLN 353 HB2 0.00 0.11 0.11 -0.04 2.15 2.32 1ka1A1 GLN 353 HB3 0.00 -0.07 0.07 -0.04 2.02 1.97 1ka1A1 GLN 353 HG2 0.00 0.07 0.08 -0.04 2.40 2.51 1ka1A1 GLN 353 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.28 1ka1A1 GLN 353 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1ka1A1 GLN 353 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1ka1A1 SER 354 H 0.00 0.41 -0.50 -0.55 8.46 7.82 1ka1A1 SER 354 HA 0.00 0.03 0.52 -0.75 4.49 4.29 1ka1A1 SER 354 HB2 0.00 -0.10 0.14 -0.04 3.95 3.95 1ka1A1 SER 354 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 1ka1A1 ARG 355 H 0.00 0.47 -0.46 -0.55 8.46 7.92 1ka1A1 ARG 355 HA 0.00 0.02 0.24 -0.75 4.34 3.85 1ka1A1 ARG 355 HB2 0.00 0.09 0.09 -0.04 1.90 2.04 1ka1A1 ARG 355 HB3 0.00 -0.09 0.08 -0.04 1.80 1.75 1ka1A1 ARG 355 HG2 0.01 -0.10 0.04 -0.04 1.67 1.57 1ka1A1 ARG 355 HG3 0.00 0.18 0.14 -0.04 1.67 1.95 1ka1A1 ARG 355 HD2 0.01 0.06 0.08 -0.04 3.22 3.33 1ka1A1 ARG 355 HD3 0.01 -0.08 0.06 -0.04 3.22 3.16