============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 2 1.040 19.590 50.421 28.263 -99.200 -91.000 TRP6 2 1.020 21.749 50.700 29.187 -99.200 -91.000 HIS 44 0.900 6.571 42.614 -13.239 -99.200 -91.000 PHE 56 1.000 13.949 29.731 3.659 -99.200 -91.000 PHE 98 1.000 6.963 50.772 -3.353 -99.200 -91.000 PHE 99 1.000 11.639 53.362 -4.670 -99.200 -91.000 PHE 102 1.000 8.584 50.159 1.733 -99.200 -91.000 HIS 123 0.900 22.852 60.937 -0.305 -99.200 -91.000 PHE 129 1.000 20.653 50.943 -2.543 -99.200 -91.000 PHE 130 1.000 21.448 48.199 4.686 -99.200 -91.000 PHE 135 1.000 26.329 37.649 -8.869 -99.200 -91.000 TYR 137 0.840 31.515 26.635 -4.281 -99.200 -91.000 HIS 138 0.900 33.617 33.893 -6.108 -99.200 -91.000 TYR 140 0.840 27.350 42.821 -4.110 -99.200 -91.000 PHE 142 1.000 27.415 50.187 -1.550 -99.200 -91.000 HIS 148 0.900 24.143 54.472 10.916 -99.200 -91.000 PHE 150 1.000 28.295 53.744 14.820 -99.200 -91.000 PHE 169 1.000 27.930 53.411 5.701 -99.200 -91.000 TRP 180 1.040 40.365 50.958 -9.411 -99.200 -91.000 TRP6 180 1.020 40.826 50.306 -7.185 -99.200 -91.000 TYR 196 0.840 35.428 47.461 -6.569 -99.200 -91.000 PHE 197 1.000 39.579 45.350 -8.961 -99.200 -91.000 PHE 205 1.000 26.696 36.489 -18.196 -99.200 -91.000 TYR 218 0.840 30.878 26.106 -16.807 -99.200 -91.000 PHE 247 1.000 36.175 35.021 -14.153 -99.200 -91.000 TYR 250 0.840 36.189 27.359 -8.176 -99.200 -91.000 PHE 252 1.000 28.640 29.816 -14.959 -99.200 -91.000 HIS 281 0.900 30.368 44.446 9.131 -99.200 -91.000 PHE 284 1.000 31.125 47.493 -2.604 -99.200 -91.000 PHE 285 1.000 30.699 39.697 4.383 -99.200 -91.000 PHE 286 1.000 33.373 42.782 -2.561 -99.200 -91.000 PHE 287 1.000 31.040 33.216 2.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kydA1 LEU 25 HA 0.08 -0.01 0.19 -0.75 4.35 3.86 3kydA1 LEU 25 HB2 0.10 -0.05 0.03 -0.04 1.64 1.67 3kydA1 LEU 25 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 3kydA1 LEU 25 HG 0.05 0.01 0.05 -0.04 1.64 1.70 3kydA1 LEU 25 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 3kydA1 LEU 25 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 3kydA1 TRP 26 H 0.18 0.25 0.22 -0.55 7.97 8.07 3kydA1 TRP 26 HA 0.00 0.19 0.58 -0.75 4.62 4.64 3kydA1 TRP 26 HB2 0.00 0.17 -0.07 -0.04 3.23 3.29 3kydA1 TRP 26 HB3 0.00 -0.09 0.05 -0.04 3.23 3.15 3kydA1 TRP 26 HD1 0.00 -0.07 0.03 -0.04 7.22 7.14 3kydA1 TRP 26 HE1 0.00 0.07 0.00 -0.04 10.20 10.23 3kydA1 TRP 26 HE3 0.00 0.16 0.16 -0.04 7.59 7.87 3kydA1 TRP 26 HZ2 0.00 0.03 0.02 -0.04 7.44 7.45 3kydA1 TRP 26 HZ3 0.00 0.03 0.05 -0.04 7.13 7.17 3kydA1 TRP 26 HH2 0.00 0.05 0.03 -0.04 7.19 7.23 3kydA1 GLY 27 H -2.14 0.22 0.16 -0.55 8.43 6.13 3kydA1 GLY 27 HA2 -0.33 0.18 0.57 -0.51 4.01 3.93 3kydA1 GLY 27 HA3 -0.67 0.10 0.36 -0.51 4.01 3.29 3kydA1 LEU 28 H 0.28 0.02 -0.40 -0.55 8.37 7.72 3kydA1 LEU 28 HA 0.11 0.17 0.65 -0.75 4.35 4.53 3kydA1 LEU 28 HB2 0.48 -0.02 0.06 -0.04 1.64 2.12 3kydA1 LEU 28 HB3 0.26 0.02 -0.02 -0.04 1.64 1.86 3kydA1 LEU 28 HG 0.09 0.01 0.04 -0.04 1.64 1.75 3kydA1 LEU 28 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 3kydA1 LEU 28 HD23 0.08 0.01 -0.02 -0.04 0.89 0.91 3kydA1 GLU 29 H 0.09 0.30 -0.13 -0.55 8.60 8.32 3kydA1 GLU 29 HA 0.04 0.07 0.59 -0.75 4.29 4.24 3kydA1 GLU 29 HB2 0.08 -0.13 0.19 -0.04 2.09 2.18 3kydA1 GLU 29 HB3 0.03 0.18 0.14 -0.04 1.99 2.29 3kydA1 GLU 29 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 3kydA1 GLU 29 HG3 0.04 -0.06 0.07 -0.04 2.34 2.35 3kydA1 ALA 30 H -0.03 0.12 -0.19 -0.55 8.40 7.75 3kydA1 ALA 30 HA -0.01 0.28 0.57 -0.75 4.34 4.42 3kydA1 ALA 30 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3kydA1 GLN 31 H 0.00 0.11 -0.46 -0.55 8.47 7.58 3kydA1 GLN 31 HA -0.01 0.09 0.52 -0.75 4.36 4.21 3kydA1 GLN 31 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 3kydA1 GLN 31 HB3 0.03 0.18 0.19 -0.04 2.02 2.38 3kydA1 GLN 31 HG2 0.03 -0.05 0.00 -0.04 2.40 2.34 3kydA1 GLN 31 HG3 0.01 0.03 -0.19 -0.04 2.39 2.20 3kydA1 GLN 31 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 3kydA1 GLN 31 HE22 0.02 -0.05 0.01 -0.04 7.69 7.63 3kydA1 LYS 32 H 0.02 0.32 -0.12 -0.55 8.42 8.08 3kydA1 LYS 32 HA 0.01 0.07 0.44 -0.75 4.32 4.09 3kydA1 LYS 32 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 3kydA1 LYS 32 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 3kydA1 LYS 32 HG2 0.03 -0.01 0.19 -0.04 1.46 1.62 3kydA1 LYS 32 HG3 0.01 0.10 -0.24 -0.04 1.46 1.30 3kydA1 LYS 32 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 3kydA1 LYS 32 HD3 0.03 -0.06 0.01 -0.04 1.68 1.61 3kydA1 LYS 32 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3kydA1 LYS 32 HE3 0.02 -0.02 0.03 -0.04 2.99 2.99 3kydA1 ARG 33 H 0.01 0.32 -0.37 -0.55 8.46 7.86 3kydA1 ARG 33 HA 0.01 0.02 0.48 -0.75 4.34 4.09 3kydA1 ARG 33 HB2 0.01 0.02 0.15 -0.04 1.90 2.03 3kydA1 ARG 33 HB3 0.00 0.10 0.19 -0.04 1.80 2.05 3kydA1 ARG 33 HG2 0.01 0.49 0.06 -0.04 1.67 2.20 3kydA1 ARG 33 HG3 0.01 -0.14 0.10 -0.04 1.67 1.60 3kydA1 ARG 33 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 3kydA1 ARG 33 HD3 0.00 -0.13 0.02 -0.04 3.22 3.07 3kydA1 LEU 34 H -0.00 0.34 -0.25 -0.55 8.37 7.91 3kydA1 LEU 34 HA -0.00 0.02 0.45 -0.75 4.35 4.06 3kydA1 LEU 34 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.65 3kydA1 LEU 34 HB3 -0.01 0.17 0.14 -0.04 1.64 1.89 3kydA1 LEU 34 HG -0.02 0.04 -0.38 -0.04 1.64 1.25 3kydA1 LEU 34 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 3kydA1 LEU 34 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 3kydA1 ARG 35 H 0.00 0.36 -0.15 -0.55 8.46 8.11 3kydA1 ARG 35 HA -0.00 0.36 0.44 -0.75 4.34 4.39 3kydA1 ARG 35 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 3kydA1 ARG 35 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 3kydA1 ARG 35 HG2 -0.00 0.19 0.11 -0.04 1.67 1.92 3kydA1 ARG 35 HG3 -0.00 0.06 0.10 -0.04 1.67 1.78 3kydA1 ARG 35 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.12 3kydA1 ARG 35 HD3 0.01 -0.09 -0.09 -0.04 3.22 3.01 3kydA1 ALA 36 H 0.00 0.22 -0.87 -0.55 8.40 7.20 3kydA1 ALA 36 HA 0.00 0.13 0.88 -0.75 4.34 4.59 3kydA1 ALA 36 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 3kydA1 SER 37 H 0.01 0.45 -0.04 -0.55 8.46 8.33 3kydA1 SER 37 HA 0.02 0.11 0.73 -0.75 4.49 4.60 3kydA1 SER 37 HB2 0.01 0.07 0.21 -0.04 3.95 4.19 3kydA1 SER 37 HB3 0.02 -0.11 0.04 -0.04 3.93 3.85 3kydA1 ARG 38 H 0.05 0.17 0.29 -0.55 8.46 8.42 3kydA1 ARG 38 HA 0.08 0.33 1.06 -0.75 4.34 5.05 3kydA1 ARG 38 HB2 0.05 0.08 0.24 -0.04 1.90 2.22 3kydA1 ARG 38 HB3 0.25 -0.04 -0.04 -0.04 1.80 1.93 3kydA1 ARG 38 HG2 0.06 -0.00 -0.06 -0.04 1.67 1.63 3kydA1 ARG 38 HG3 0.02 0.04 -0.16 -0.04 1.67 1.52 3kydA1 ARG 38 HD2 -0.07 0.05 -0.03 -0.04 3.22 3.13 3kydA1 ARG 38 HD3 -0.01 -0.05 -0.11 -0.04 3.22 3.01 3kydA1 VAL 39 H 0.07 0.59 0.34 -0.55 8.24 8.69 3kydA1 VAL 39 HA 0.01 0.24 1.10 -0.75 4.13 4.73 3kydA1 VAL 39 HB -0.05 -0.02 0.06 -0.04 2.12 2.06 3kydA1 VAL 39 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.56 3kydA1 VAL 39 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.70 3kydA1 LEU 40 H -0.27 0.73 0.43 -0.55 8.37 8.71 3kydA1 LEU 40 HA -0.56 0.17 0.98 -0.75 4.35 4.18 3kydA1 LEU 40 HB2 -1.95 0.07 0.05 -0.04 1.64 -0.23 3kydA1 LEU 40 HB3 -0.35 -0.09 0.22 -0.04 1.64 1.38 3kydA1 LEU 40 HG -0.65 0.04 -0.08 -0.04 1.64 0.91 3kydA1 LEU 40 HD13 0.18 -0.03 -0.16 -0.04 0.93 0.88 3kydA1 LEU 40 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.65 3kydA1 LEU 41 H -0.14 0.73 0.29 -0.55 8.37 8.70 3kydA1 LEU 41 HA -0.08 0.26 1.04 -0.75 4.35 4.82 3kydA1 LEU 41 HB2 -0.09 0.03 -0.09 -0.04 1.64 1.45 3kydA1 LEU 41 HB3 -0.07 0.00 0.06 -0.04 1.64 1.59 3kydA1 LEU 41 HG -0.05 -0.08 -0.39 -0.04 1.64 1.07 3kydA1 LEU 41 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.79 3kydA1 LEU 41 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.71 3kydA1 VAL 42 H -0.03 0.79 0.38 -0.55 8.24 8.83 3kydA1 VAL 42 HA 0.01 0.24 1.08 -0.75 4.13 4.70 3kydA1 VAL 42 HB 0.04 -0.07 0.27 -0.04 2.12 2.32 3kydA1 VAL 42 HG13 0.05 0.00 -0.02 -0.04 0.97 0.97 3kydA1 VAL 42 HG23 0.09 0.01 -0.10 -0.04 0.95 0.91 3kydA1 GLY 43 H 0.00 0.55 0.29 -0.55 8.43 8.73 3kydA1 GLY 43 HA2 0.00 -0.11 0.43 -0.51 4.01 3.82 3kydA1 GLY 43 HA3 -0.00 0.19 0.65 -0.51 4.01 4.33 3kydA1 LEU 44 H -0.02 0.09 0.00 -0.55 8.37 7.90 3kydA1 LEU 44 HA -0.06 0.21 0.74 -0.75 4.35 4.48 3kydA1 LEU 44 HB2 -0.04 -0.13 -0.10 -0.04 1.64 1.33 3kydA1 LEU 44 HB3 -0.06 0.09 0.03 -0.04 1.64 1.66 3kydA1 LEU 44 HG -0.05 0.03 -0.14 -0.04 1.64 1.44 3kydA1 LEU 44 HD13 -0.08 0.01 -0.23 -0.04 0.93 0.59 3kydA1 LEU 44 HD23 -0.03 0.02 -0.40 -0.04 0.89 0.43 3kydA1 LYS 45 H -0.04 0.08 -0.40 -0.55 8.42 7.51 3kydA1 LYS 45 HA -0.04 0.28 0.73 -0.75 4.32 4.53 3kydA1 LYS 45 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.83 3kydA1 LYS 45 HB3 -0.02 -0.04 0.19 -0.04 1.79 1.88 3kydA1 LYS 45 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 3kydA1 LYS 45 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.38 3kydA1 LYS 45 HD2 -0.01 0.03 0.03 -0.04 1.69 1.71 3kydA1 LYS 45 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3kydA1 LYS 45 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 3kydA1 LYS 45 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94 3kydA1 GLY 46 H -0.03 0.15 0.09 -0.55 8.43 8.10 3kydA1 GLY 46 HA2 -0.01 0.21 0.34 -0.51 4.01 4.03 3kydA1 GLY 46 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 3kydA1 LEU 47 H -0.03 0.03 -0.10 -0.55 8.37 7.72 3kydA1 LEU 47 HA -0.01 0.13 0.36 -0.75 4.35 4.08 3kydA1 LEU 47 HB2 -0.04 -0.04 0.04 -0.04 1.64 1.56 3kydA1 LEU 47 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.56 3kydA1 LEU 47 HG -0.05 0.07 -0.29 -0.04 1.64 1.33 3kydA1 LEU 47 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.76 3kydA1 LEU 47 HD23 -0.07 0.02 -0.26 -0.04 0.89 0.54 3kydA1 GLY 48 H -0.05 -0.04 -0.22 -0.55 8.43 7.58 3kydA1 GLY 48 HA2 -0.06 0.07 0.40 -0.51 4.01 3.91 3kydA1 GLY 48 HA3 -0.06 0.35 0.36 -0.51 4.01 4.15 3kydA1 ALA 49 H -0.10 0.56 -0.26 -0.55 8.40 8.05 3kydA1 ALA 49 HA -0.21 0.03 0.39 -0.75 4.34 3.80 3kydA1 ALA 49 HB3 -0.44 0.04 0.03 -0.04 1.41 1.00 3kydA1 GLU 50 H 0.02 0.37 -0.22 -0.55 8.60 8.22 3kydA1 GLU 50 HA 0.23 0.04 0.32 -0.75 4.29 4.12 3kydA1 GLU 50 HB2 0.03 0.10 0.11 -0.04 2.09 2.28 3kydA1 GLU 50 HB3 0.04 0.01 -0.10 -0.04 1.99 1.90 3kydA1 GLU 50 HG2 0.18 0.09 -0.01 -0.04 2.34 2.56 3kydA1 GLU 50 HG3 0.07 -0.14 -0.44 -0.04 2.34 1.78 3kydA1 ILE 51 H -0.03 0.44 -0.14 -0.55 8.25 7.98 3kydA1 ILE 51 HA -0.06 0.09 0.40 -0.75 4.18 3.86 3kydA1 ILE 51 HB -0.07 0.02 0.12 -0.04 1.89 1.92 3kydA1 ILE 51 HG12 -0.10 -0.01 -0.00 -0.04 1.49 1.34 3kydA1 ILE 51 HG13 -0.06 0.01 0.05 -0.04 1.21 1.18 3kydA1 ILE 51 HG23 -0.12 -0.00 -0.19 -0.04 0.93 0.58 3kydA1 ILE 51 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 3kydA1 ALA 52 H -0.05 0.70 -0.07 -0.55 8.40 8.43 3kydA1 ALA 52 HA -0.05 0.00 0.36 -0.75 4.34 3.90 3kydA1 ALA 52 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 3kydA1 LYS 53 H 0.03 0.57 -0.14 -0.55 8.42 8.32 3kydA1 LYS 53 HA 0.05 0.03 0.32 -0.75 4.32 3.96 3kydA1 LYS 53 HB2 0.27 -0.02 0.06 -0.04 1.87 2.14 3kydA1 LYS 53 HB3 0.19 0.08 0.09 -0.04 1.79 2.11 3kydA1 LYS 53 HG2 0.08 0.01 -0.00 -0.04 1.46 1.51 3kydA1 LYS 53 HG3 0.20 -0.05 -0.05 -0.04 1.46 1.52 3kydA1 LYS 53 HD2 0.03 0.08 -0.43 -0.04 1.69 1.33 3kydA1 LYS 53 HD3 -0.01 -0.02 -0.13 -0.04 1.68 1.49 3kydA1 LYS 53 HE2 -0.13 -0.05 -0.07 -0.04 2.99 2.70 3kydA1 LYS 53 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.03 3kydA1 ASN 54 H 0.00 0.46 -0.30 -0.55 8.53 8.15 3kydA1 ASN 54 HA -0.02 0.03 0.43 -0.75 4.76 4.44 3kydA1 ASN 54 HB2 -0.05 0.07 0.16 -0.04 2.88 3.02 3kydA1 ASN 54 HB3 -0.06 -0.06 -0.03 -0.04 2.79 2.60 3kydA1 ASN 54 HD21 -0.03 -0.12 -0.28 -0.04 7.03 6.56 3kydA1 ASN 54 HD22 -0.05 0.17 -0.23 -0.04 7.74 7.59 3kydA1 LEU 55 H -0.05 0.63 0.01 -0.55 8.37 8.41 3kydA1 LEU 55 HA -0.06 0.02 0.36 -0.75 4.35 3.92 3kydA1 LEU 55 HB2 -0.06 0.06 0.08 -0.04 1.64 1.68 3kydA1 LEU 55 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 3kydA1 LEU 55 HG -0.11 0.08 0.04 -0.04 1.64 1.62 3kydA1 LEU 55 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.60 3kydA1 LEU 55 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 3kydA1 ILE 56 H -0.02 0.69 -0.14 -0.55 8.25 8.23 3kydA1 ILE 56 HA -0.01 -0.00 0.38 -0.75 4.18 3.79 3kydA1 ILE 56 HB 0.00 0.04 0.06 -0.04 1.89 1.95 3kydA1 ILE 56 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.31 3kydA1 ILE 56 HG13 -0.02 -0.03 -0.02 -0.04 1.21 1.10 3kydA1 ILE 56 HG23 0.00 0.06 -0.12 -0.04 0.93 0.83 3kydA1 ILE 56 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.61 3kydA1 LEU 57 H -0.01 0.46 -0.13 -0.55 8.37 8.15 3kydA1 LEU 57 HA -0.01 0.05 0.35 -0.75 4.35 3.99 3kydA1 LEU 57 HB2 -0.01 0.12 0.15 -0.04 1.64 1.85 3kydA1 LEU 57 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 3kydA1 LEU 57 HG 0.01 0.03 0.08 -0.04 1.64 1.71 3kydA1 LEU 57 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 3kydA1 LEU 57 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 3kydA1 ALA 58 H -0.03 0.32 -0.42 -0.55 8.40 7.72 3kydA1 ALA 58 HA -0.03 -0.04 0.37 -0.75 4.34 3.90 3kydA1 ALA 58 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3kydA1 GLY 59 H -0.02 0.31 -0.27 -0.55 8.43 7.90 3kydA1 GLY 59 HA2 -0.01 0.06 0.20 -0.51 4.01 3.75 3kydA1 GLY 59 HA3 -0.01 0.06 0.58 -0.51 4.01 4.13 3kydA1 VAL 60 H -0.02 0.14 0.05 -0.55 8.24 7.86 3kydA1 VAL 60 HA -0.01 0.27 0.59 -0.75 4.13 4.23 3kydA1 VAL 60 HB -0.00 0.21 0.13 -0.04 2.12 2.42 3kydA1 VAL 60 HG13 -0.03 -0.00 -0.04 -0.04 0.97 0.86 3kydA1 VAL 60 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.61 3kydA1 LYS 61 H 0.01 0.23 0.11 -0.55 8.42 8.21 3kydA1 LYS 61 HA 0.00 0.14 0.42 -0.75 4.32 4.13 3kydA1 LYS 61 HB2 0.01 -0.09 -0.32 -0.04 1.87 1.43 3kydA1 LYS 61 HB3 0.01 -0.03 -0.36 -0.04 1.79 1.37 3kydA1 LYS 61 HG2 0.00 -0.09 -0.02 -0.04 1.46 1.31 3kydA1 LYS 61 HG3 0.00 0.07 0.11 -0.04 1.46 1.60 3kydA1 LYS 61 HD2 -0.00 0.11 0.00 -0.04 1.69 1.76 3kydA1 LYS 61 HD3 -0.00 -0.05 -0.12 -0.04 1.68 1.47 3kydA1 LYS 61 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 3kydA1 LYS 61 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 3kydA1 GLY 62 H 0.02 0.38 -0.06 -0.55 8.43 8.22 3kydA1 GLY 62 HA2 0.02 -0.06 0.38 -0.51 4.01 3.84 3kydA1 GLY 62 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 3kydA1 LEU 63 H 0.03 0.46 0.07 -0.55 8.37 8.38 3kydA1 LEU 63 HA 0.01 0.24 0.92 -0.75 4.35 4.78 3kydA1 LEU 63 HB2 -0.02 0.05 -0.18 -0.04 1.64 1.45 3kydA1 LEU 63 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 3kydA1 LEU 63 HG -0.04 -0.01 -0.35 -0.04 1.64 1.20 3kydA1 LEU 63 HD13 -0.07 0.02 -0.15 -0.04 0.93 0.69 3kydA1 LEU 63 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.70 3kydA1 THR 64 H -0.03 0.66 0.31 -0.55 8.28 8.67 3kydA1 THR 64 HA 0.06 0.18 0.91 -0.75 4.39 4.79 3kydA1 THR 64 HB -0.05 -0.03 0.10 -0.04 4.32 4.29 3kydA1 THR 64 HG23 0.21 -0.03 -0.38 -0.04 1.22 0.98 3kydA1 MET 65 H 0.01 0.82 0.28 -0.55 8.47 9.04 3kydA1 MET 65 HA -0.03 0.20 0.87 -0.75 4.52 4.81 3kydA1 MET 65 HB2 -0.01 0.04 0.21 -0.04 2.15 2.35 3kydA1 MET 65 HB3 -0.02 -0.12 -0.01 -0.04 2.03 1.83 3kydA1 MET 65 HG2 -0.04 -0.01 -0.10 -0.04 2.63 2.44 3kydA1 MET 65 HG3 -0.02 0.08 -0.13 -0.04 2.56 2.44 3kydA1 MET 65 HE3 -0.02 0.06 -0.12 -0.04 2.10 1.99 3kydA1 LEU 66 H -0.01 0.82 0.37 -0.55 8.37 9.01 3kydA1 LEU 66 HA 0.02 0.33 1.12 -0.75 4.35 5.07 3kydA1 LEU 66 HB2 0.07 0.05 -0.12 -0.04 1.64 1.60 3kydA1 LEU 66 HB3 0.03 -0.07 0.13 -0.04 1.64 1.68 3kydA1 LEU 66 HG -0.01 0.09 -0.12 -0.04 1.64 1.56 3kydA1 LEU 66 HD13 -0.08 0.00 -0.16 -0.04 0.93 0.65 3kydA1 LEU 66 HD23 0.01 -0.02 -0.24 -0.04 0.89 0.60 3kydA1 ASP 67 H 0.01 0.64 0.31 -0.55 8.40 8.82 3kydA1 ASP 67 HA 0.04 0.02 0.62 -0.75 4.63 4.55 3kydA1 ASP 67 HB2 -0.00 0.03 -0.13 -0.04 2.71 2.57 3kydA1 ASP 67 HB3 -0.01 -0.11 0.08 -0.04 2.70 2.62 3kydA1 HIS 68 H 0.11 0.06 0.15 -0.55 8.41 8.19 3kydA1 HIS 68 HA -0.01 0.53 0.82 -0.75 4.63 5.21 3kydA1 HIS 68 HB2 -0.01 -0.04 -0.10 -0.04 3.26 3.07 3kydA1 HIS 68 HB3 -0.00 -0.05 0.05 -0.04 3.20 3.16 3kydA1 HIS 68 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 3kydA1 HIS 68 HE1 -0.02 -0.01 0.06 -0.04 7.75 7.75 3kydA1 GLU 69 H 0.03 -0.09 0.01 -0.55 8.60 8.01 3kydA1 GLU 69 HA -0.02 0.19 0.52 -0.75 4.29 4.23 3kydA1 GLU 69 HB2 0.01 -0.06 0.00 -0.04 2.09 2.00 3kydA1 GLU 69 HB3 0.01 0.10 0.11 -0.04 1.99 2.17 3kydA1 GLU 69 HG2 0.06 -0.18 0.09 -0.04 2.34 2.27 3kydA1 GLU 69 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 3kydA1 GLN 70 H -0.02 0.16 0.14 -0.55 8.47 8.20 3kydA1 GLN 70 HA -0.04 0.10 0.73 -0.75 4.36 4.40 3kydA1 GLN 70 HB2 -0.02 -0.03 -0.02 -0.04 2.15 2.03 3kydA1 GLN 70 HB3 -0.02 0.01 -0.24 -0.04 2.02 1.72 3kydA1 GLN 70 HG2 -0.05 0.03 -0.33 -0.04 2.40 2.01 3kydA1 GLN 70 HG3 -0.07 -0.05 -0.19 -0.04 2.39 2.04 3kydA1 GLN 70 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 3kydA1 GLN 70 HE22 -0.03 -0.09 0.01 -0.04 7.69 7.54 3kydA1 VAL 71 H -0.02 0.86 0.21 -0.55 8.24 8.73 3kydA1 VAL 71 HA -0.01 -0.02 0.52 -0.75 4.13 3.87 3kydA1 VAL 71 HB -0.01 0.16 0.20 -0.04 2.12 2.42 3kydA1 VAL 71 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.62 3kydA1 VAL 71 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.83 3kydA1 THR 72 H -0.00 0.09 0.18 -0.55 8.28 8.00 3kydA1 THR 72 HA 0.00 0.23 0.76 -0.75 4.39 4.63 3kydA1 THR 72 HB 0.01 0.02 0.12 -0.04 4.32 4.43 3kydA1 THR 72 HG23 0.01 0.06 -0.00 -0.04 1.22 1.24 3kydA1 PRO 73 HA 0.00 0.07 0.44 -0.51 4.44 4.45 3kydA1 PRO 73 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 3kydA1 PRO 73 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 3kydA1 PRO 73 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3kydA1 PRO 73 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 3kydA1 PRO 73 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 3kydA1 PRO 73 HD3 0.00 0.19 0.15 -0.04 3.65 3.95 3kydA1 GLU 74 H 0.01 0.06 -0.41 -0.55 8.60 7.72 3kydA1 GLU 74 HA 0.01 0.19 0.71 -0.75 4.29 4.45 3kydA1 GLU 74 HB2 0.02 0.00 0.20 -0.04 2.09 2.27 3kydA1 GLU 74 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 3kydA1 GLU 74 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 3kydA1 GLU 74 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 3kydA1 ASP 75 H 0.00 0.41 -0.32 -0.55 8.40 7.95 3kydA1 ASP 75 HA 0.00 0.15 1.02 -0.75 4.63 5.05 3kydA1 ASP 75 HB2 -0.00 0.19 0.11 -0.04 2.71 2.96 3kydA1 ASP 75 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 3kydA1 PRO 76 HA -0.01 0.18 0.21 -0.51 4.44 4.31 3kydA1 PRO 76 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 3kydA1 PRO 76 HB3 0.00 0.12 -0.14 -0.04 2.02 1.96 3kydA1 PRO 76 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 3kydA1 PRO 76 HG3 -0.00 -0.00 0.03 -0.04 2.03 2.01 3kydA1 PRO 76 HD2 0.00 0.22 0.10 -0.04 3.68 3.97 3kydA1 PRO 76 HD3 -0.00 0.25 0.11 -0.04 3.65 3.97 3kydA1 GLY 77 H 0.01 0.01 -0.28 -0.55 8.43 7.63 3kydA1 GLY 77 HA2 0.03 0.14 0.42 -0.51 4.01 4.08 3kydA1 GLY 77 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 3kydA1 ALA 78 H 0.02 0.03 -0.15 -0.55 8.40 7.75 3kydA1 ALA 78 HA 0.05 0.02 0.19 -0.75 4.34 3.85 3kydA1 ALA 78 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 3kydA1 GLN 79 H 0.00 0.50 -0.61 -0.55 8.47 7.82 3kydA1 GLN 79 HA -0.08 0.03 0.86 -0.75 4.36 4.42 3kydA1 GLN 79 HB2 -0.05 -0.05 -0.01 -0.04 2.15 2.00 3kydA1 GLN 79 HB3 -0.08 -0.00 0.04 -0.04 2.02 1.94 3kydA1 GLN 79 HG2 -0.14 -0.03 -0.22 -0.04 2.40 1.97 3kydA1 GLN 79 HG3 -0.09 0.06 -0.06 -0.04 2.39 2.26 3kydA1 GLN 79 HE21 -0.16 -0.01 -0.11 -0.04 6.97 6.65 3kydA1 GLN 79 HE22 -0.11 0.38 -0.03 -0.04 7.69 7.88 3kydA1 PHE 80 H -0.16 0.11 0.06 -0.55 8.34 7.81 3kydA1 PHE 80 HA -0.01 0.28 0.37 -0.75 4.62 4.50 3kydA1 PHE 80 HB2 -0.01 0.03 0.08 -0.04 3.15 3.20 3kydA1 PHE 80 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 3kydA1 PHE 80 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 3kydA1 PHE 80 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 3kydA1 PHE 80 HZ -0.02 0.06 -0.23 -0.04 7.32 7.09 3kydA1 LEU 81 H -0.50 -0.03 -0.28 -0.55 8.37 7.00 3kydA1 LEU 81 HA -0.04 0.17 0.68 -0.75 4.35 4.40 3kydA1 LEU 81 HB2 -0.26 -0.05 -0.03 -0.04 1.64 1.26 3kydA1 LEU 81 HB3 -0.12 0.08 0.14 -0.04 1.64 1.70 3kydA1 LEU 81 HG -0.91 -0.10 -0.09 -0.04 1.64 0.50 3kydA1 LEU 81 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.68 3kydA1 LEU 81 HD23 0.03 0.03 -0.18 -0.04 0.89 0.74 3kydA1 ILE 82 H -0.09 0.30 -0.35 -0.55 8.25 7.56 3kydA1 ILE 82 HA -0.04 0.24 0.73 -0.75 4.18 4.35 3kydA1 ILE 82 HB -0.03 0.22 0.03 -0.04 1.89 2.06 3kydA1 ILE 82 HG12 -0.10 -0.13 -0.18 -0.04 1.49 1.05 3kydA1 ILE 82 HG13 -0.05 -0.10 -0.13 -0.04 1.21 0.89 3kydA1 ILE 82 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 3kydA1 ILE 82 HD13 -0.05 0.05 -0.30 -0.04 0.88 0.53 3kydA1 ARG 83 H -0.01 0.15 0.10 -0.55 8.46 8.15 3kydA1 ARG 83 HA 0.01 0.15 0.57 -0.75 4.34 4.31 3kydA1 ARG 83 HB2 -0.00 -0.05 -0.04 -0.04 1.90 1.76 3kydA1 ARG 83 HB3 0.00 0.05 -0.08 -0.04 1.80 1.73 3kydA1 ARG 83 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 3kydA1 ARG 83 HG3 0.00 0.05 -0.09 -0.04 1.67 1.59 3kydA1 ARG 83 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3kydA1 ARG 83 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 3kydA1 THR 84 H 0.01 0.19 0.10 -0.55 8.28 8.03 3kydA1 THR 84 HA 0.00 -0.05 0.62 -0.75 4.39 4.21 3kydA1 THR 84 HB 0.01 -0.01 0.01 -0.04 4.32 4.28 3kydA1 THR 84 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 3kydA1 GLY 85 H 0.00 -0.07 0.24 -0.55 8.43 8.06 3kydA1 GLY 85 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 3kydA1 GLY 85 HA3 0.00 0.24 0.81 -0.51 4.01 4.55 3kydA1 SER 86 H -0.00 -0.05 0.19 -0.55 8.46 8.05 3kydA1 SER 86 HA -0.01 0.26 0.83 -0.75 4.49 4.82 3kydA1 SER 86 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 3kydA1 SER 86 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 3kydA1 VAL 87 H -0.00 0.01 -0.01 -0.55 8.24 7.69 3kydA1 VAL 87 HA -0.01 0.10 0.38 -0.75 4.13 3.85 3kydA1 VAL 87 HB -0.00 0.00 0.09 -0.04 2.12 2.17 3kydA1 VAL 87 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 3kydA1 VAL 87 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.73 3kydA1 GLY 88 H -0.01 0.48 0.31 -0.55 8.43 8.67 3kydA1 GLY 88 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 3kydA1 GLY 88 HA3 -0.01 0.18 0.77 -0.51 4.01 4.44 3kydA1 ARG 89 H -0.02 0.45 -0.02 -0.55 8.46 8.33 3kydA1 ARG 89 HA -0.02 0.13 0.75 -0.75 4.34 4.45 3kydA1 ARG 89 HB2 -0.01 0.04 -0.02 -0.04 1.90 1.86 3kydA1 ARG 89 HB3 -0.02 0.06 0.07 -0.04 1.80 1.87 3kydA1 ARG 89 HG2 -0.02 -0.11 0.06 -0.04 1.67 1.56 3kydA1 ARG 89 HG3 -0.02 0.02 0.03 -0.04 1.67 1.67 3kydA1 ARG 89 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.05 3kydA1 ARG 89 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 3kydA1 ASN 90 H -0.03 0.16 0.16 -0.55 8.53 8.27 3kydA1 ASN 90 HA -0.05 0.17 0.46 -0.75 4.76 4.59 3kydA1 ASN 90 HB2 -0.06 0.12 0.12 -0.04 2.88 3.02 3kydA1 ASN 90 HB3 -0.04 -0.04 0.17 -0.04 2.79 2.84 3kydA1 ASN 90 HD21 -0.04 0.64 0.24 -0.04 7.03 7.83 3kydA1 ASN 90 HD22 -0.11 0.07 -0.01 -0.04 7.74 7.66 3kydA1 ARG 91 H -0.03 0.76 0.31 -0.55 8.46 8.95 3kydA1 ARG 91 HA -0.03 0.09 0.23 -0.75 4.34 3.88 3kydA1 ARG 91 HB2 -0.02 0.05 -0.16 -0.04 1.90 1.73 3kydA1 ARG 91 HB3 -0.02 -0.12 -0.02 -0.04 1.80 1.60 3kydA1 ARG 91 HG2 -0.04 0.18 -0.10 -0.04 1.67 1.67 3kydA1 ARG 91 HG3 -0.04 0.01 -0.02 -0.04 1.67 1.59 3kydA1 ARG 91 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.09 3kydA1 ARG 91 HD3 -0.02 -0.00 -0.20 -0.04 3.22 2.96 3kydA1 ALA 92 H -0.02 0.13 -0.13 -0.55 8.40 7.83 3kydA1 ALA 92 HA -0.03 0.14 0.49 -0.75 4.34 4.18 3kydA1 ALA 92 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 3kydA1 GLU 93 H -0.02 0.05 -0.24 -0.55 8.60 7.84 3kydA1 GLU 93 HA -0.01 0.09 0.43 -0.75 4.29 4.04 3kydA1 GLU 93 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 3kydA1 GLU 93 HB3 -0.02 0.07 0.11 -0.04 1.99 2.10 3kydA1 GLU 93 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3kydA1 GLU 93 HG3 -0.01 0.03 -0.17 -0.04 2.34 2.16 3kydA1 ALA 94 H -0.03 0.56 -0.20 -0.55 8.40 8.19 3kydA1 ALA 94 HA -0.02 0.05 0.37 -0.75 4.34 3.99 3kydA1 ALA 94 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 3kydA1 SER 95 H -0.03 0.19 -0.71 -0.55 8.46 7.36 3kydA1 SER 95 HA -0.06 0.32 0.54 -0.75 4.49 4.54 3kydA1 SER 95 HB2 -0.05 0.12 0.07 -0.04 3.95 4.05 3kydA1 SER 95 HB3 -0.08 -0.07 -0.03 -0.04 3.93 3.71 3kydA1 LEU 96 H -0.02 0.33 -0.22 -0.55 8.37 7.91 3kydA1 LEU 96 HA -0.01 0.03 0.13 -0.75 4.35 3.74 3kydA1 LEU 96 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 3kydA1 LEU 96 HB3 -0.01 0.05 0.15 -0.04 1.64 1.79 3kydA1 LEU 96 HG -0.00 0.00 -0.29 -0.04 1.64 1.31 3kydA1 LEU 96 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 3kydA1 LEU 96 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3kydA1 GLU 97 H -0.01 0.16 -0.13 -0.55 8.60 8.07 3kydA1 GLU 97 HA -0.00 0.07 0.32 -0.75 4.29 3.93 3kydA1 GLU 97 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 3kydA1 GLU 97 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 3kydA1 GLU 97 HG2 0.00 0.03 -0.15 -0.04 2.34 2.18 3kydA1 GLU 97 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3kydA1 ARG 98 H -0.01 0.21 -0.09 -0.55 8.46 8.02 3kydA1 ARG 98 HA 0.02 0.03 0.41 -0.75 4.34 4.05 3kydA1 ARG 98 HB2 -0.01 0.17 0.21 -0.04 1.90 2.23 3kydA1 ARG 98 HB3 0.04 -0.01 0.02 -0.04 1.80 1.80 3kydA1 ARG 98 HG2 0.01 -0.13 -0.01 -0.04 1.67 1.50 3kydA1 ARG 98 HG3 0.01 0.16 -0.10 -0.04 1.67 1.69 3kydA1 ARG 98 HD2 0.07 0.15 0.02 -0.04 3.22 3.42 3kydA1 ARG 98 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 3kydA1 ALA 99 H -0.01 0.53 -0.15 -0.55 8.40 8.21 3kydA1 ALA 99 HA 0.01 -0.00 0.33 -0.75 4.34 3.93 3kydA1 ALA 99 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 3kydA1 GLN 100 H -0.00 0.68 -0.06 -0.55 8.47 8.54 3kydA1 GLN 100 HA 0.00 0.08 0.46 -0.75 4.36 4.16 3kydA1 GLN 100 HB2 0.00 -0.04 0.10 -0.04 2.15 2.18 3kydA1 GLN 100 HB3 0.00 0.03 0.13 -0.04 2.02 2.13 3kydA1 GLN 100 HG2 0.00 -0.08 -0.01 -0.04 2.40 2.28 3kydA1 GLN 100 HG3 0.00 -0.02 -0.23 -0.04 2.39 2.10 3kydA1 GLN 100 HE21 0.00 0.40 0.22 -0.04 6.97 7.56 3kydA1 GLN 100 HE22 0.00 -0.16 -0.02 -0.04 7.69 7.47 3kydA1 ASN 101 H 0.01 0.51 -0.17 -0.55 8.53 8.33 3kydA1 ASN 101 HA 0.01 -0.03 0.28 -0.75 4.76 4.26 3kydA1 ASN 101 HB2 0.01 0.21 0.17 -0.04 2.88 3.24 3kydA1 ASN 101 HB3 0.02 0.07 0.01 -0.04 2.79 2.84 3kydA1 ASN 101 HD21 0.01 -0.07 0.01 -0.04 7.03 6.93 3kydA1 ASN 101 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 3kydA1 LEU 102 H 0.02 0.28 -0.69 -0.55 8.37 7.43 3kydA1 LEU 102 HA 0.01 -0.03 0.43 -0.75 4.35 4.01 3kydA1 LEU 102 HB2 0.02 0.21 0.05 -0.04 1.64 1.87 3kydA1 LEU 102 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.53 3kydA1 LEU 102 HG 0.05 0.18 0.03 -0.04 1.64 1.86 3kydA1 LEU 102 HD13 0.07 0.00 0.03 -0.04 0.93 0.98 3kydA1 LEU 102 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.85 3kydA1 ASN 103 H 0.01 0.48 -0.22 -0.55 8.53 8.25 3kydA1 ASN 103 HA 0.00 0.09 0.63 -0.75 4.76 4.73 3kydA1 ASN 103 HB2 0.00 0.06 -0.36 -0.04 2.88 2.54 3kydA1 ASN 103 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 3kydA1 ASN 103 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 3kydA1 ASN 103 HD22 -0.00 0.29 0.02 -0.04 7.74 8.00 3kydA1 PRO 104 HA 0.00 0.14 0.47 -0.51 4.44 4.54 3kydA1 PRO 104 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 3kydA1 PRO 104 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 3kydA1 PRO 104 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 3kydA1 PRO 104 HG3 0.00 0.06 0.02 -0.04 2.03 2.08 3kydA1 PRO 104 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 3kydA1 PRO 104 HD3 0.00 0.25 0.02 -0.04 3.65 3.88 3kydA1 MET 105 H 0.00 0.07 -0.25 -0.55 8.47 7.74 3kydA1 MET 105 HA 0.00 0.06 0.48 -0.75 4.52 4.31 3kydA1 MET 105 HB2 0.00 0.03 0.00 -0.04 2.15 2.14 3kydA1 MET 105 HB3 0.00 0.05 0.05 -0.04 2.03 2.10 3kydA1 MET 105 HG2 0.00 -0.06 0.00 -0.04 2.63 2.53 3kydA1 MET 105 HG3 0.00 0.00 0.01 -0.04 2.56 2.53 3kydA1 MET 105 HE3 0.00 0.01 0.03 -0.04 2.10 2.09 3kydA1 VAL 106 H 0.00 0.20 -0.35 -0.55 8.24 7.54 3kydA1 VAL 106 HA 0.00 0.32 0.60 -0.75 4.13 4.30 3kydA1 VAL 106 HB 0.00 0.07 0.07 -0.04 2.12 2.22 3kydA1 VAL 106 HG13 0.00 -0.04 -0.32 -0.04 0.97 0.57 3kydA1 VAL 106 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 3kydA1 ASP 107 H 0.01 0.63 0.24 -0.55 8.40 8.73 3kydA1 ASP 107 HA 0.01 0.11 0.72 -0.75 4.63 4.71 3kydA1 ASP 107 HB2 0.01 0.16 0.19 -0.04 2.71 3.03 3kydA1 ASP 107 HB3 0.02 -0.11 0.28 -0.04 2.70 2.85 3kydA1 VAL 108 H 0.01 0.38 0.06 -0.55 8.24 8.14 3kydA1 VAL 108 HA 0.02 0.14 0.72 -0.75 4.13 4.25 3kydA1 VAL 108 HB 0.01 -0.03 0.11 -0.04 2.12 2.16 3kydA1 VAL 108 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.78 3kydA1 VAL 108 HG23 0.00 0.06 -0.12 -0.04 0.95 0.85 3kydA1 LYS 109 H 0.03 0.80 0.51 -0.55 8.42 9.21 3kydA1 LYS 109 HA 0.03 0.15 0.90 -0.75 4.32 4.65 3kydA1 LYS 109 HB2 0.08 0.03 -0.00 -0.04 1.87 1.94 3kydA1 LYS 109 HB3 0.07 -0.03 0.07 -0.04 1.79 1.85 3kydA1 LYS 109 HG2 0.03 0.01 -0.02 -0.04 1.46 1.45 3kydA1 LYS 109 HG3 0.04 0.08 -0.41 -0.04 1.46 1.13 3kydA1 LYS 109 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.63 3kydA1 LYS 109 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 3kydA1 LYS 109 HE2 0.03 0.08 -0.12 -0.04 2.99 2.94 3kydA1 LYS 109 HE3 0.07 -0.03 -0.12 -0.04 2.99 2.88 3kydA1 VAL 110 H 0.04 0.21 0.21 -0.55 8.24 8.15 3kydA1 VAL 110 HA 0.03 0.29 1.05 -0.75 4.13 4.74 3kydA1 VAL 110 HB 0.01 -0.10 -0.08 -0.04 2.12 1.90 3kydA1 VAL 110 HG13 0.00 0.01 -0.20 -0.04 0.97 0.75 3kydA1 VAL 110 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 3kydA1 ASP 111 H 0.03 0.71 0.34 -0.55 8.40 8.93 3kydA1 ASP 111 HA 0.03 0.09 0.64 -0.75 4.63 4.64 3kydA1 ASP 111 HB2 0.14 0.11 -0.17 -0.04 2.71 2.75 3kydA1 ASP 111 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 3kydA1 THR 112 H 0.01 0.17 0.13 -0.55 8.28 8.04 3kydA1 THR 112 HA -0.00 0.32 0.82 -0.75 4.39 4.78 3kydA1 THR 112 HB -0.05 0.02 0.16 -0.04 4.32 4.40 3kydA1 THR 112 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 3kydA1 GLU 113 H -0.00 -0.00 -0.08 -0.55 8.60 7.97 3kydA1 GLU 113 HA 0.17 0.09 0.38 -0.75 4.29 4.18 3kydA1 GLU 113 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 3kydA1 GLU 113 HB3 -0.11 0.05 -0.10 -0.04 1.99 1.79 3kydA1 GLU 113 HG2 -0.06 -0.00 0.01 -0.04 2.34 2.25 3kydA1 GLU 113 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3kydA1 ASP 114 H -0.09 0.14 0.11 -0.55 8.40 8.02 3kydA1 ASP 114 HA -0.11 0.03 0.50 -0.75 4.63 4.29 3kydA1 ASP 114 HB2 -0.89 0.10 0.13 -0.04 2.71 2.00 3kydA1 ASP 114 HB3 -0.25 0.03 0.10 -0.04 2.70 2.54 3kydA1 ILE 115 H -0.03 0.12 0.14 -0.55 8.25 7.94 3kydA1 ILE 115 HA -0.04 0.17 0.31 -0.75 4.18 3.87 3kydA1 ILE 115 HB 0.05 0.03 0.07 -0.04 1.89 2.00 3kydA1 ILE 115 HG12 0.18 -0.01 -0.05 -0.04 1.49 1.56 3kydA1 ILE 115 HG13 0.23 0.04 -0.05 -0.04 1.21 1.39 3kydA1 ILE 115 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.90 3kydA1 ILE 115 HD13 0.24 0.02 -0.05 -0.04 0.88 1.06 3kydA1 GLU 116 H -0.03 -0.00 -0.20 -0.55 8.60 7.83 3kydA1 GLU 116 HA 0.05 0.11 0.32 -0.75 4.29 4.01 3kydA1 GLU 116 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 3kydA1 GLU 116 HB3 -0.03 0.04 -0.04 -0.04 1.99 1.92 3kydA1 GLU 116 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 3kydA1 GLU 116 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 3kydA1 LYS 117 H -0.05 0.09 -0.46 -0.55 8.42 7.45 3kydA1 LYS 117 HA 0.00 0.22 0.74 -0.75 4.32 4.53 3kydA1 LYS 117 HB2 -0.03 0.02 0.15 -0.04 1.87 1.97 3kydA1 LYS 117 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.66 3kydA1 LYS 117 HG2 -0.10 -0.17 -0.03 -0.04 1.46 1.12 3kydA1 LYS 117 HG3 -0.08 0.12 -0.08 -0.04 1.46 1.38 3kydA1 LYS 117 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 3kydA1 LYS 117 HD3 -0.11 -0.08 0.03 -0.04 1.68 1.49 3kydA1 LYS 117 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 3kydA1 LYS 117 HE3 -0.03 0.04 0.03 -0.04 2.99 2.99 3kydA1 LYS 118 H 0.01 0.32 -0.48 -0.55 8.42 7.73 3kydA1 LYS 118 HA -0.12 0.11 0.72 -0.75 4.32 4.27 3kydA1 LYS 118 HB2 -0.17 -0.03 0.04 -0.04 1.87 1.66 3kydA1 LYS 118 HB3 -0.10 0.04 0.02 -0.04 1.79 1.70 3kydA1 LYS 118 HG2 -1.22 -0.03 -0.10 -0.04 1.46 0.06 3kydA1 LYS 118 HG3 -0.56 0.04 -0.03 -0.04 1.46 0.87 3kydA1 LYS 118 HD2 -0.31 0.03 -0.10 -0.04 1.69 1.27 3kydA1 LYS 118 HD3 -0.51 -0.05 -0.24 -0.04 1.68 0.84 3kydA1 LYS 118 HE2 -1.67 0.02 -0.09 -0.04 2.99 1.22 3kydA1 LYS 118 HE3 -0.50 0.02 -0.03 -0.04 2.99 2.45 3kydA1 PRO 119 HA 0.10 0.11 0.36 -0.51 4.44 4.50 3kydA1 PRO 119 HB2 0.07 -0.13 -0.00 -0.04 2.28 2.18 3kydA1 PRO 119 HB3 0.05 0.05 0.11 -0.04 2.02 2.20 3kydA1 PRO 119 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3kydA1 PRO 119 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 3kydA1 PRO 119 HD2 -0.07 0.05 0.16 -0.04 3.68 3.77 3kydA1 PRO 119 HD3 -0.07 0.25 0.30 -0.04 3.65 4.08 3kydA1 GLU 120 H 0.15 0.16 0.15 -0.55 8.60 8.51 3kydA1 GLU 120 HA 0.51 0.13 0.40 -0.75 4.29 4.59 3kydA1 GLU 120 HB2 0.14 0.01 0.13 -0.04 2.09 2.32 3kydA1 GLU 120 HB3 0.12 0.00 0.04 -0.04 1.99 2.11 3kydA1 GLU 120 HG2 0.15 0.03 -0.01 -0.04 2.34 2.47 3kydA1 GLU 120 HG3 0.12 0.00 0.05 -0.04 2.34 2.47 3kydA1 SER 121 H 0.12 0.03 -0.22 -0.55 8.46 7.85 3kydA1 SER 121 HA 0.08 0.13 0.37 -0.75 4.49 4.31 3kydA1 SER 121 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 3kydA1 SER 121 HB3 0.07 -0.05 -0.00 -0.04 3.93 3.90 3kydA1 PHE 122 H 0.15 0.23 -0.46 -0.55 8.34 7.71 3kydA1 PHE 122 HA -0.10 0.06 0.27 -0.75 4.62 4.10 3kydA1 PHE 122 HB2 -0.15 -0.07 0.01 -0.04 3.15 2.90 3kydA1 PHE 122 HB3 -0.46 0.25 -0.01 -0.04 3.06 2.80 3kydA1 PHE 122 HD2 -0.67 0.02 -0.14 -0.04 7.28 6.44 3kydA1 PHE 122 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.17 3kydA1 PHE 122 HZ 0.09 -0.03 -0.15 -0.04 7.32 7.19 3kydA1 PHE 123 H 0.17 0.27 -0.30 -0.55 8.34 7.93 3kydA1 PHE 123 HA 0.13 0.03 0.27 -0.75 4.62 4.29 3kydA1 PHE 123 HB2 0.12 0.12 0.01 -0.04 3.15 3.36 3kydA1 PHE 123 HB3 0.16 0.02 -0.03 -0.04 3.06 3.17 3kydA1 PHE 123 HD2 0.20 0.04 -0.00 -0.04 7.28 7.48 3kydA1 PHE 123 HE2 0.19 0.00 -0.16 -0.04 7.38 7.37 3kydA1 PHE 123 HZ 0.13 0.03 -0.05 -0.04 7.32 7.39 3kydA1 THR 124 H 0.08 0.22 -0.32 -0.55 8.28 7.71 3kydA1 THR 124 HA 0.06 0.15 0.25 -0.75 4.39 4.10 3kydA1 THR 124 HB -0.00 0.01 0.10 -0.04 4.32 4.39 3kydA1 THR 124 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 3kydA1 GLN 125 H -0.32 0.19 -0.58 -0.55 8.47 7.21 3kydA1 GLN 125 HA -0.23 0.13 0.69 -0.75 4.36 4.20 3kydA1 GLN 125 HB2 -0.46 -0.04 0.08 -0.04 2.15 1.69 3kydA1 GLN 125 HB3 -0.36 -0.05 0.01 -0.04 2.02 1.58 3kydA1 GLN 125 HG2 -0.96 0.38 0.03 -0.04 2.40 1.81 3kydA1 GLN 125 HG3 -2.24 -0.01 -0.28 -0.04 2.39 -0.17 3kydA1 GLN 125 HE21 -0.18 -0.10 -0.04 -0.04 6.97 6.61 3kydA1 GLN 125 HE22 -0.39 0.07 0.01 -0.04 7.69 7.34 3kydA1 PHE 126 H -0.08 0.50 -0.14 -0.55 8.34 8.07 3kydA1 PHE 126 HA -0.04 0.14 0.93 -0.75 4.62 4.90 3kydA1 PHE 126 HB2 0.01 0.06 0.01 -0.04 3.15 3.19 3kydA1 PHE 126 HB3 0.00 0.04 0.03 -0.04 3.06 3.09 3kydA1 PHE 126 HD2 -0.13 0.03 -0.25 -0.04 7.28 6.89 3kydA1 PHE 126 HE2 -0.77 -0.03 -0.18 -0.04 7.38 6.35 3kydA1 PHE 126 HZ -0.20 -0.07 -0.13 -0.04 7.32 6.87 3kydA1 ASP 127 H 0.15 0.50 0.41 -0.55 8.40 8.92 3kydA1 ASP 127 HA 0.08 0.16 0.75 -0.75 4.63 4.86 3kydA1 ASP 127 HB2 0.07 -0.03 0.20 -0.04 2.71 2.90 3kydA1 ASP 127 HB3 0.06 0.03 0.12 -0.04 2.70 2.86 3kydA1 ALA 128 H 0.12 0.31 0.25 -0.55 8.40 8.54 3kydA1 ALA 128 HA 0.13 0.28 0.92 -0.75 4.34 4.92 3kydA1 ALA 128 HB3 0.09 -0.00 -0.05 -0.04 1.41 1.41 3kydA1 VAL 129 H 0.13 0.85 0.35 -0.55 8.24 9.02 3kydA1 VAL 129 HA -0.03 0.16 1.09 -0.75 4.13 4.59 3kydA1 VAL 129 HB 0.19 0.01 0.10 -0.04 2.12 2.39 3kydA1 VAL 129 HG13 0.15 -0.04 -0.15 -0.04 0.97 0.90 3kydA1 VAL 129 HG23 0.21 0.00 -0.17 -0.04 0.95 0.95 3kydA1 CYS 130 H -0.07 0.79 0.35 -0.55 8.50 9.03 3kydA1 CYS 130 HA -0.15 0.29 1.04 -0.75 4.58 5.01 3kydA1 CYS 130 HB2 -0.14 0.04 -0.13 -0.04 2.97 2.69 3kydA1 CYS 130 HB3 -0.11 -0.02 0.15 -0.04 2.97 2.95 3kydA1 LEU 131 H -0.20 0.64 0.34 -0.55 8.37 8.60 3kydA1 LEU 131 HA 0.00 0.09 0.95 -0.75 4.35 4.64 3kydA1 LEU 131 HB2 -0.03 0.14 0.23 -0.04 1.64 1.94 3kydA1 LEU 131 HB3 0.08 -0.11 -0.02 -0.04 1.64 1.56 3kydA1 LEU 131 HG 0.11 -0.05 -0.02 -0.04 1.64 1.65 3kydA1 LEU 131 HD13 0.16 0.03 -0.20 -0.04 0.93 0.88 3kydA1 LEU 131 HD23 0.27 -0.01 -0.13 -0.04 0.89 0.98 3kydA1 THR 132 H 0.00 0.64 0.41 -0.55 8.28 8.78 3kydA1 THR 132 HA 0.01 0.21 0.84 -0.75 4.39 4.70 3kydA1 THR 132 HB -0.03 -0.17 0.23 -0.04 4.32 4.30 3kydA1 THR 132 HG23 -0.06 0.06 -0.14 -0.04 1.22 1.04 3kydA1 CYS 133 H 0.03 0.20 0.17 -0.55 8.50 8.35 3kydA1 CYS 133 HA 0.05 0.03 0.32 -0.75 4.58 4.23 3kydA1 CYS 133 HB2 0.02 0.19 -0.05 -0.04 2.97 3.09 3kydA1 CYS 133 HB3 0.04 0.00 0.19 -0.04 2.97 3.16 3kydA1 CYS 134 H 0.09 0.05 -0.60 -0.55 8.50 7.49 3kydA1 CYS 134 HA 0.08 0.11 0.61 -0.75 4.58 4.62 3kydA1 CYS 134 HB2 0.11 0.01 -0.15 -0.04 2.97 2.91 3kydA1 CYS 134 HB3 0.09 -0.05 -0.04 -0.04 2.97 2.93 3kydA1 SER 135 H 0.07 0.10 0.11 -0.55 8.46 8.19 3kydA1 SER 135 HA 0.09 0.17 0.41 -0.75 4.49 4.41 3kydA1 SER 135 HB2 0.05 0.06 0.08 -0.04 3.95 4.09 3kydA1 SER 135 HB3 0.05 0.15 0.09 -0.04 3.93 4.19 3kydA1 ARG 136 H 0.06 0.26 0.12 -0.55 8.46 8.34 3kydA1 ARG 136 HA 0.07 0.10 0.32 -0.75 4.34 4.08 3kydA1 ARG 136 HB2 0.03 0.06 0.08 -0.04 1.90 2.03 3kydA1 ARG 136 HB3 0.02 -0.00 0.08 -0.04 1.80 1.86 3kydA1 ARG 136 HG2 0.01 -0.06 -0.29 -0.04 1.67 1.29 3kydA1 ARG 136 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 3kydA1 ARG 136 HD2 -0.00 0.07 -0.08 -0.04 3.22 3.16 3kydA1 ARG 136 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.09 3kydA1 ASP 137 H 0.03 0.12 -0.21 -0.55 8.40 7.78 3kydA1 ASP 137 HA 0.01 0.10 0.36 -0.75 4.63 4.34 3kydA1 ASP 137 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 3kydA1 ASP 137 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 3kydA1 VAL 138 H 0.04 0.09 -0.29 -0.55 8.24 7.53 3kydA1 VAL 138 HA 0.04 0.10 0.49 -0.75 4.13 4.01 3kydA1 VAL 138 HB 0.07 0.06 0.05 -0.04 2.12 2.25 3kydA1 VAL 138 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 3kydA1 VAL 138 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 3kydA1 ILE 139 H 0.08 0.51 -0.26 -0.55 8.25 8.03 3kydA1 ILE 139 HA 0.22 0.03 0.33 -0.75 4.18 4.01 3kydA1 ILE 139 HB 0.10 0.12 0.09 -0.04 1.89 2.15 3kydA1 ILE 139 HG12 0.22 -0.02 -0.10 -0.04 1.49 1.55 3kydA1 ILE 139 HG13 0.15 -0.00 -0.25 -0.04 1.21 1.06 3kydA1 ILE 139 HG23 0.20 -0.01 -0.21 -0.04 0.93 0.87 3kydA1 ILE 139 HD13 0.19 -0.02 -0.23 -0.04 0.88 0.78 3kydA1 VAL 140 H 0.00 0.56 -0.15 -0.55 8.24 8.10 3kydA1 VAL 140 HA -0.12 -0.03 0.31 -0.75 4.13 3.53 3kydA1 VAL 140 HB -0.03 0.08 0.09 -0.04 2.12 2.22 3kydA1 VAL 140 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 3kydA1 VAL 140 HG23 -0.03 0.05 -0.07 -0.04 0.95 0.86 3kydA1 LYS 141 H -0.03 0.47 -0.15 -0.55 8.42 8.15 3kydA1 LYS 141 HA -0.07 0.02 0.38 -0.75 4.32 3.90 3kydA1 LYS 141 HB2 -0.02 0.04 0.13 -0.04 1.87 1.99 3kydA1 LYS 141 HB3 -0.01 0.02 0.18 -0.04 1.79 1.93 3kydA1 LYS 141 HG2 -0.04 0.01 -0.25 -0.04 1.46 1.14 3kydA1 LYS 141 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 3kydA1 LYS 141 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3kydA1 LYS 141 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 3kydA1 LYS 141 HE2 0.06 0.04 -0.05 -0.04 2.99 3.00 3kydA1 LYS 141 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.91 3kydA1 VAL 142 H -0.05 0.54 -0.06 -0.55 8.24 8.12 3kydA1 VAL 142 HA -0.31 0.03 0.35 -0.75 4.13 3.45 3kydA1 VAL 142 HB 0.15 0.07 0.07 -0.04 2.12 2.36 3kydA1 VAL 142 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.87 3kydA1 VAL 142 HG23 0.06 0.01 0.02 -0.04 0.95 1.01 3kydA1 ASP 143 H -0.46 0.47 -0.29 -0.55 8.40 7.57 3kydA1 ASP 143 HA -1.27 0.05 0.45 -0.75 4.63 3.11 3kydA1 ASP 143 HB2 -1.67 0.03 0.09 -0.04 2.71 1.12 3kydA1 ASP 143 HB3 -0.50 0.12 0.19 -0.04 2.70 2.47 3kydA1 GLN 144 H -0.23 0.61 -0.07 -0.55 8.47 8.24 3kydA1 GLN 144 HA -0.09 -0.04 0.47 -0.75 4.36 3.94 3kydA1 GLN 144 HB2 -0.10 0.16 0.22 -0.04 2.15 2.40 3kydA1 GLN 144 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 3kydA1 GLN 144 HG2 -0.08 -0.05 0.05 -0.04 2.40 2.28 3kydA1 GLN 144 HG3 -0.12 -0.01 0.08 -0.04 2.39 2.30 3kydA1 GLN 144 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 3kydA1 GLN 144 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 3kydA1 ILE 145 H -0.17 0.52 -0.15 -0.55 8.25 7.90 3kydA1 ILE 145 HA -0.05 -0.00 0.44 -0.75 4.18 3.81 3kydA1 ILE 145 HB -0.36 0.12 0.16 -0.04 1.89 1.76 3kydA1 ILE 145 HG12 -0.04 -0.06 0.01 -0.04 1.49 1.35 3kydA1 ILE 145 HG13 -0.10 0.06 0.00 -0.04 1.21 1.13 3kydA1 ILE 145 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 3kydA1 ILE 145 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 3kydA1 CYS 146 H -0.14 0.56 -0.09 -0.55 8.50 8.28 3kydA1 CYS 146 HA 0.02 0.00 0.30 -0.75 4.58 4.14 3kydA1 CYS 146 HB2 -0.02 0.03 0.14 -0.04 2.97 3.08 3kydA1 CYS 146 HB3 0.09 0.33 -0.16 -0.04 2.97 3.19 3kydA1 HIS 147 H 0.04 0.45 -0.14 -0.55 8.41 8.21 3kydA1 HIS 147 HA -0.01 0.09 0.36 -0.75 4.63 4.30 3kydA1 HIS 147 HB2 -0.05 -0.02 0.08 -0.04 3.26 3.23 3kydA1 HIS 147 HB3 -0.05 0.06 0.11 -0.04 3.20 3.27 3kydA1 HIS 147 HD2 -0.01 0.01 -0.16 -0.04 6.97 6.77 3kydA1 HIS 147 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 3kydA1 LYS 148 H 0.04 0.40 -0.23 -0.55 8.42 8.08 3kydA1 LYS 148 HA -0.02 -0.01 0.51 -0.75 4.32 4.05 3kydA1 LYS 148 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 3kydA1 LYS 148 HB3 0.01 0.19 0.18 -0.04 1.79 2.13 3kydA1 LYS 148 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 3kydA1 LYS 148 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 3kydA1 LYS 148 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3kydA1 LYS 148 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3kydA1 LYS 148 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3kydA1 LYS 148 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 3kydA1 ASN 149 H -0.01 0.38 -0.30 -0.55 8.53 8.05 3kydA1 ASN 149 HA -0.01 0.13 0.79 -0.75 4.76 4.92 3kydA1 ASN 149 HB2 0.04 0.03 0.05 -0.04 2.88 2.95 3kydA1 ASN 149 HB3 0.04 -0.01 0.14 -0.04 2.79 2.92 3kydA1 ASN 149 HD21 0.05 -0.16 -0.03 -0.04 7.03 6.85 3kydA1 ASN 149 HD22 0.03 0.17 -0.07 -0.04 7.74 7.83 3kydA1 SER 150 H -0.07 0.23 -0.31 -0.55 8.46 7.76 3kydA1 SER 150 HA -0.06 -0.01 0.28 -0.75 4.49 3.94 3kydA1 SER 150 HB2 -0.01 0.14 -0.05 -0.04 3.95 3.98 3kydA1 SER 150 HB3 -0.02 -0.03 0.20 -0.04 3.93 4.05 3kydA1 ILE 151 H 0.02 0.29 -0.32 -0.55 8.25 7.69 3kydA1 ILE 151 HA 0.06 0.22 0.66 -0.75 4.18 4.37 3kydA1 ILE 151 HB 0.09 -0.23 -0.03 -0.04 1.89 1.68 3kydA1 ILE 151 HG12 0.09 0.26 -0.03 -0.04 1.49 1.77 3kydA1 ILE 151 HG13 0.06 0.10 -0.18 -0.04 1.21 1.15 3kydA1 ILE 151 HG23 0.15 0.04 -0.28 -0.04 0.93 0.80 3kydA1 ILE 151 HD13 0.15 -0.05 -0.23 -0.04 0.88 0.70 3kydA1 LYS 152 H 0.08 0.62 0.31 -0.55 8.42 8.87 3kydA1 LYS 152 HA -0.04 0.10 0.67 -0.75 4.32 4.29 3kydA1 LYS 152 HB2 0.13 -0.04 0.25 -0.04 1.87 2.18 3kydA1 LYS 152 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 3kydA1 LYS 152 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 3kydA1 LYS 152 HG3 0.06 0.14 0.14 -0.04 1.46 1.76 3kydA1 LYS 152 HD2 0.11 -0.05 -0.09 -0.04 1.69 1.61 3kydA1 LYS 152 HD3 0.10 -0.11 -0.09 -0.04 1.68 1.53 3kydA1 LYS 152 HE2 0.07 0.03 0.04 -0.04 2.99 3.10 3kydA1 LYS 152 HE3 0.11 0.12 -0.11 -0.04 2.99 3.07 3kydA1 PHE 153 H -0.12 0.53 0.33 -0.55 8.34 8.52 3kydA1 PHE 153 HA -0.02 0.21 1.02 -0.75 4.62 5.07 3kydA1 PHE 153 HB2 -0.05 0.05 0.04 -0.04 3.15 3.15 3kydA1 PHE 153 HB3 -0.12 -0.02 0.19 -0.04 3.06 3.07 3kydA1 PHE 153 HD2 0.05 0.00 -0.18 -0.04 7.28 7.11 3kydA1 PHE 153 HE2 0.08 -0.09 -0.16 -0.04 7.38 7.17 3kydA1 PHE 153 HZ 0.05 -0.10 -0.01 -0.04 7.32 7.22 3kydA1 PHE 154 H -0.68 0.65 0.49 -0.55 8.34 8.25 3kydA1 PHE 154 HA -0.32 0.27 1.00 -0.75 4.62 4.82 3kydA1 PHE 154 HB2 -0.28 -0.00 0.08 -0.04 3.15 2.91 3kydA1 PHE 154 HB3 -0.24 -0.04 0.07 -0.04 3.06 2.82 3kydA1 PHE 154 HD2 -0.19 0.03 -0.19 -0.04 7.28 6.88 3kydA1 PHE 154 HE2 -0.20 0.00 -0.17 -0.04 7.38 6.97 3kydA1 PHE 154 HZ -0.24 0.09 -0.17 -0.04 7.32 6.95 3kydA1 THR 155 H -0.02 0.71 0.45 -0.55 8.28 8.87 3kydA1 THR 155 HA -0.12 0.16 0.60 -0.75 4.39 4.27 3kydA1 THR 155 HB -0.06 0.03 0.04 -0.04 4.32 4.29 3kydA1 THR 155 HG23 0.31 -0.02 -0.12 -0.04 1.22 1.36 3kydA1 GLY 156 H -0.08 0.53 0.36 -0.55 8.43 8.69 3kydA1 GLY 156 HA2 -0.87 0.04 0.55 -0.51 4.01 3.22 3kydA1 GLY 156 HA3 -0.26 0.09 0.50 -0.51 4.01 3.83 3kydA1 ASP 157 H -0.30 0.38 0.33 -0.55 8.40 8.26 3kydA1 ASP 157 HA -0.10 0.05 0.76 -0.75 4.63 4.59 3kydA1 ASP 157 HB2 0.45 0.02 -0.05 -0.04 2.71 3.09 3kydA1 ASP 157 HB3 -0.55 0.08 -0.00 -0.04 2.70 2.19 3kydA1 VAL 158 H -0.29 0.12 0.21 -0.55 8.24 7.73 3kydA1 VAL 158 HA 0.04 0.24 1.05 -0.75 4.13 4.71 3kydA1 VAL 158 HB -0.09 -0.15 0.13 -0.04 2.12 1.97 3kydA1 VAL 158 HG13 0.03 0.05 -0.10 -0.04 0.97 0.91 3kydA1 VAL 158 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 3kydA1 PHE 159 H 0.25 0.82 0.13 -0.55 8.34 8.98 3kydA1 PHE 159 HA 0.06 0.17 0.75 -0.75 4.62 4.84 3kydA1 PHE 159 HB2 0.15 -0.08 0.14 -0.04 3.15 3.32 3kydA1 PHE 159 HB3 0.04 0.21 0.13 -0.04 3.06 3.40 3kydA1 PHE 159 HD2 0.08 0.03 -0.08 -0.04 7.28 7.27 3kydA1 PHE 159 HE2 0.15 -0.02 -0.10 -0.04 7.38 7.37 3kydA1 PHE 159 HZ 0.13 -0.01 -0.13 -0.04 7.32 7.27 3kydA1 GLY 160 H 0.11 0.75 -0.15 -0.55 8.43 8.59 3kydA1 GLY 160 HA2 0.03 0.11 0.16 -0.51 4.01 3.80 3kydA1 GLY 160 HA3 0.19 -0.08 0.26 -0.51 4.01 3.87 3kydA1 TYR 161 H 0.23 0.55 0.33 -0.55 8.29 8.85 3kydA1 TYR 161 HA -0.01 0.02 0.53 -0.75 4.56 4.35 3kydA1 TYR 161 HB2 -0.21 0.17 0.24 -0.04 3.06 3.22 3kydA1 TYR 161 HB3 -0.28 -0.27 0.14 -0.04 2.98 2.53 3kydA1 TYR 161 HD2 0.08 -0.00 0.02 -0.04 7.15 7.21 3kydA1 TYR 161 HE2 0.09 0.05 0.01 -0.04 6.85 6.96 3kydA1 HIS 162 H 0.21 0.52 -0.09 -0.55 8.41 8.51 3kydA1 HIS 162 HA 0.08 0.28 1.09 -0.75 4.63 5.33 3kydA1 HIS 162 HB2 0.25 0.13 0.17 -0.04 3.26 3.77 3kydA1 HIS 162 HB3 0.21 -0.04 0.10 -0.04 3.20 3.43 3kydA1 HIS 162 HD2 0.02 0.00 0.02 -0.04 6.97 6.97 3kydA1 HIS 162 HE1 0.23 0.01 -0.05 -0.04 7.75 7.89 3kydA1 GLY 163 H 0.35 0.53 0.43 -0.55 8.43 9.19 3kydA1 GLY 163 HA2 0.34 0.15 0.79 -0.51 4.01 4.78 3kydA1 GLY 163 HA3 0.31 -0.00 0.40 -0.51 4.01 4.21 3kydA1 TYR 164 H 0.31 0.52 0.43 -0.55 8.29 9.00 3kydA1 TYR 164 HA 0.06 0.34 1.13 -0.75 4.56 5.34 3kydA1 TYR 164 HB2 -0.32 0.11 0.17 -0.04 3.06 2.99 3kydA1 TYR 164 HB3 0.26 -0.10 -0.11 -0.04 2.98 2.98 3kydA1 TYR 164 HD2 0.29 0.08 -0.07 -0.04 7.15 7.42 3kydA1 TYR 164 HE2 0.34 0.01 -0.16 -0.04 6.85 6.99 3kydA1 THR 165 H 0.15 0.57 0.47 -0.55 8.28 8.93 3kydA1 THR 165 HA -0.29 0.19 1.01 -0.75 4.39 4.55 3kydA1 THR 165 HB 0.02 0.08 0.10 -0.04 4.32 4.49 3kydA1 THR 165 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.12 3kydA1 PHE 166 H 0.02 0.85 0.47 -0.55 8.34 9.12 3kydA1 PHE 166 HA -0.19 0.40 1.08 -0.75 4.62 5.16 3kydA1 PHE 166 HB2 -0.13 -0.05 -0.04 -0.04 3.15 2.90 3kydA1 PHE 166 HB3 0.06 -0.11 0.06 -0.04 3.06 3.02 3kydA1 PHE 166 HD2 -1.07 -0.08 -0.22 -0.04 7.28 5.87 3kydA1 PHE 166 HE2 -0.08 -0.06 -0.12 -0.04 7.38 7.07 3kydA1 PHE 166 HZ -0.01 0.13 -0.11 -0.04 7.32 7.28 3kydA1 ALA 167 H -1.00 0.55 0.37 -0.55 8.40 7.78 3kydA1 ALA 167 HA -0.74 0.27 1.10 -0.75 4.34 4.22 3kydA1 ALA 167 HB3 -0.58 0.00 0.03 -0.04 1.41 0.83 3kydA1 ASN 168 H -0.67 0.76 0.22 -0.55 8.53 8.29 3kydA1 ASN 168 HA -0.33 0.01 0.54 -0.75 4.76 4.23 3kydA1 ASN 168 HB2 0.19 0.10 -0.01 -0.04 2.88 3.12 3kydA1 ASN 168 HB3 0.16 -0.03 0.11 -0.04 2.79 2.99 3kydA1 ASN 168 HD21 0.01 0.00 -0.19 -0.04 7.03 6.82 3kydA1 ASN 168 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.61 3kydA1 LEU 169 H -0.94 0.13 0.07 -0.55 8.37 7.08 3kydA1 LEU 169 HA -0.26 0.21 0.82 -0.75 4.35 4.37 3kydA1 LEU 169 HB2 -0.53 0.06 -0.05 -0.04 1.64 1.07 3kydA1 LEU 169 HB3 -0.23 0.11 0.07 -0.04 1.64 1.54 3kydA1 LEU 169 HG -1.47 -0.13 -0.13 -0.04 1.64 -0.14 3kydA1 LEU 169 HD13 -0.80 0.03 -0.06 -0.04 0.93 0.06 3kydA1 LEU 169 HD23 -0.63 0.03 -0.15 -0.04 0.89 0.09 3kydA1 GLY 170 H 0.08 -0.10 -0.14 -0.55 8.43 7.72 3kydA1 GLY 170 HA2 0.21 0.09 0.26 -0.51 4.01 4.07 3kydA1 GLY 170 HA3 0.16 0.11 0.42 -0.51 4.01 4.19 3kydA1 GLU 171 H 0.10 0.13 0.18 -0.55 8.60 8.47 3kydA1 GLU 171 HA 0.13 0.04 0.63 -0.75 4.29 4.34 3kydA1 GLU 171 HB2 0.06 -0.07 0.14 -0.04 2.09 2.19 3kydA1 GLU 171 HB3 0.04 0.05 0.23 -0.04 1.99 2.27 3kydA1 GLU 171 HG2 0.03 0.04 -0.17 -0.04 2.34 2.20 3kydA1 GLU 171 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.27 3kydA1 HIS 172 H 0.26 0.63 0.35 -0.55 8.41 9.11 3kydA1 HIS 172 HA 0.08 0.20 0.92 -0.75 4.63 5.08 3kydA1 HIS 172 HB2 0.11 0.02 -0.17 -0.04 3.26 3.19 3kydA1 HIS 172 HB3 0.33 -0.02 0.09 -0.04 3.20 3.56 3kydA1 HIS 172 HD2 0.02 0.05 0.05 -0.04 6.97 7.04 3kydA1 HIS 172 HE1 0.10 -0.02 -0.16 -0.04 7.75 7.62 3kydA1 GLU 173 H -0.35 0.27 0.22 -0.55 8.60 8.19 3kydA1 GLU 173 HA -0.18 0.29 1.12 -0.75 4.29 4.76 3kydA1 GLU 173 HB2 -0.10 -0.06 -0.06 -0.04 2.09 1.84 3kydA1 GLU 173 HB3 -0.13 0.03 0.09 -0.04 1.99 1.94 3kydA1 GLU 173 HG2 -0.15 0.06 -0.13 -0.04 2.34 2.08 3kydA1 GLU 173 HG3 -0.16 -0.04 -0.08 -0.04 2.34 2.02 3kydA1 PHE 174 H -0.49 0.56 0.36 -0.55 8.34 8.22 3kydA1 PHE 174 HA -0.09 0.31 0.70 -0.75 4.62 4.78 3kydA1 PHE 174 HB2 0.03 -0.02 -0.56 -0.04 3.15 2.55 3kydA1 PHE 174 HB3 0.08 0.06 -0.36 -0.04 3.06 2.80 3kydA1 PHE 174 HD2 0.17 0.02 -0.50 -0.04 7.28 6.92 3kydA1 PHE 174 HE2 0.08 -0.03 -0.18 -0.04 7.38 7.21 3kydA1 PHE 174 HZ 0.04 -0.03 -0.16 -0.04 7.32 7.12 3kydA1 VAL 175 H 0.12 0.62 0.14 -0.55 8.24 8.57 3kydA1 VAL 175 HA -0.02 0.26 0.98 -0.75 4.13 4.59 3kydA1 VAL 175 HB -0.05 -0.10 -0.08 -0.04 2.12 1.85 3kydA1 VAL 175 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.64 3kydA1 VAL 175 HG23 -0.04 0.03 0.11 -0.04 0.95 1.01 3kydA1 GLU 176 H 0.15 0.32 0.09 -0.55 8.60 8.61 3kydA1 GLU 176 HA 0.04 0.28 1.03 -0.75 4.29 4.88 3kydA1 GLU 176 HB2 0.24 -0.03 -0.01 -0.04 2.09 2.24 3kydA1 GLU 176 HB3 0.19 -0.04 0.01 -0.04 1.99 2.12 3kydA1 GLU 176 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 3kydA1 GLU 176 HG3 0.01 -0.06 0.09 -0.04 2.34 2.35 3kydA1 GLU 177 H -0.03 0.15 0.12 -0.55 8.60 8.30 3kydA1 GLU 177 HA -0.01 0.17 0.79 -0.75 4.29 4.48 3kydA1 GLU 177 HB2 -0.01 0.04 -0.28 -0.04 2.09 1.79 3kydA1 GLU 177 HB3 -0.06 -0.05 -0.14 -0.04 1.99 1.70 3kydA1 GLU 177 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 3kydA1 GLU 177 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 3kydA1 LYS 178 H 0.01 0.54 0.25 -0.55 8.42 8.66 3kydA1 LYS 178 HA 0.02 0.09 0.85 -0.75 4.32 4.53 3kydA1 LYS 178 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 3kydA1 LYS 178 HB3 0.02 0.05 -0.04 -0.04 1.79 1.77 3kydA1 LYS 178 HG2 0.04 0.05 -0.18 -0.04 1.46 1.32 3kydA1 LYS 178 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 3kydA1 LYS 178 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 3kydA1 LYS 178 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 3kydA1 LYS 178 HE2 0.06 0.03 -0.07 -0.04 2.99 2.97 3kydA1 LYS 178 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 3kydA1 THR 179 H 0.02 0.12 0.11 -0.55 8.28 7.98 3kydA1 THR 179 HA 0.02 0.01 0.33 -0.75 4.39 3.99 3kydA1 THR 179 HB 0.02 0.04 0.00 -0.04 4.32 4.34 3kydA1 THR 179 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 3kydA1 LYS 180 H 0.02 0.08 0.17 -0.55 8.42 8.13 3kydA1 LYS 180 HA 0.02 0.03 0.37 -0.75 4.32 3.98 3kydA1 LYS 180 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 3kydA1 LYS 180 HB3 0.01 -0.01 0.43 -0.04 1.79 2.18 3kydA1 LYS 180 HG2 0.02 0.05 0.14 -0.04 1.46 1.63 3kydA1 LYS 180 HG3 0.02 0.00 0.19 -0.04 1.46 1.63 3kydA1 LYS 180 HD2 0.02 -0.06 0.08 -0.04 1.69 1.69 3kydA1 LYS 180 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 3kydA1 LYS 180 HE2 0.02 0.06 0.07 -0.04 2.99 3.10 3kydA1 LYS 180 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 3kydA1 VAL 181 H 0.01 0.17 0.08 -0.55 8.24 7.96 3kydA1 VAL 181 HA 0.01 0.16 0.80 -0.75 4.13 4.35 3kydA1 VAL 181 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 3kydA1 VAL 181 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3kydA1 VAL 181 HG23 0.01 0.05 -0.10 -0.04 0.95 0.88 3kydA1 ALA 182 H 0.01 0.29 0.08 -0.55 8.40 8.24 3kydA1 ALA 182 HA 0.01 0.14 0.86 -0.75 4.34 4.60 3kydA1 ALA 182 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3kydA1 LYS 183 H 0.01 0.12 0.06 -0.55 8.42 8.06 3kydA1 LYS 183 HA 0.01 0.24 0.64 -0.75 4.32 4.45 3kydA1 LYS 183 HB2 0.01 0.05 -0.18 -0.04 1.87 1.71 3kydA1 LYS 183 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 3kydA1 THR 204 HA 0.02 -0.01 0.22 -0.75 4.39 3.87 3kydA1 THR 204 HB 0.02 0.06 -0.24 -0.04 4.32 4.12 3kydA1 THR 204 HG23 0.02 -0.08 0.07 -0.04 1.22 1.19 3kydA1 THR 205 H 0.02 0.30 0.14 -0.55 8.28 8.20 3kydA1 THR 205 HA 0.05 0.19 1.00 -0.75 4.39 4.87 3kydA1 THR 205 HB 0.03 0.07 0.06 -0.04 4.32 4.43 3kydA1 THR 205 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 3kydA1 MET 206 H 0.03 0.12 0.15 -0.55 8.47 8.23 3kydA1 MET 206 HA -0.03 0.08 0.44 -0.75 4.52 4.27 3kydA1 MET 206 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.15 3kydA1 MET 206 HB3 -0.01 0.02 -0.10 -0.04 2.03 1.89 3kydA1 MET 206 HG2 -0.12 0.02 -0.14 -0.04 2.63 2.34 3kydA1 MET 206 HG3 -0.08 0.04 -0.29 -0.04 2.56 2.19 3kydA1 MET 206 HE3 -0.73 -0.02 -0.01 -0.04 2.10 1.30 3kydA1 VAL 207 H -0.01 0.47 0.10 -0.55 8.24 8.25 3kydA1 VAL 207 HA -0.02 0.04 0.74 -0.75 4.13 4.13 3kydA1 VAL 207 HB -0.01 0.01 -0.18 -0.04 2.12 1.91 3kydA1 VAL 207 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 3kydA1 VAL 207 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 3kydA1 LYS 208 H -0.05 0.08 0.14 -0.55 8.42 8.03 3kydA1 LYS 208 HA -0.14 0.24 0.69 -0.75 4.32 4.36 3kydA1 LYS 208 HB2 -0.08 -0.05 0.09 -0.04 1.87 1.79 3kydA1 LYS 208 HB3 -0.11 0.03 -0.00 -0.04 1.79 1.66 3kydA1 LYS 208 HG2 -0.06 0.07 -0.05 -0.04 1.46 1.38 3kydA1 LYS 208 HG3 -0.05 -0.07 -0.02 -0.04 1.46 1.29 3kydA1 LYS 208 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 3kydA1 LYS 208 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 3kydA1 LYS 208 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 3kydA1 LYS 208 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.93 3kydA1 LYS 209 H -0.43 0.53 0.37 -0.55 8.42 8.34 3kydA1 LYS 209 HA -0.24 0.05 0.75 -0.75 4.32 4.12 3kydA1 LYS 209 HB2 -0.31 0.06 -0.31 -0.04 1.87 1.27 3kydA1 LYS 209 HB3 -1.31 -0.01 -0.04 -0.04 1.79 0.39 3kydA1 LYS 209 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.27 3kydA1 LYS 209 HG3 -0.17 0.04 -0.09 -0.04 1.46 1.20 3kydA1 LYS 209 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 3kydA1 LYS 209 HD3 -0.11 0.04 0.15 -0.04 1.68 1.73 3kydA1 LYS 209 HE2 -0.05 0.06 -0.11 -0.04 2.99 2.84 3kydA1 LYS 209 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 3kydA1 LYS 210 H -0.16 0.16 0.16 -0.55 8.42 8.03 3kydA1 LYS 210 HA -0.11 0.43 1.15 -0.75 4.32 5.03 3kydA1 LYS 210 HB2 -0.06 -0.07 0.10 -0.04 1.87 1.80 3kydA1 LYS 210 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.64 3kydA1 LYS 210 HG2 -0.05 0.09 -0.16 -0.04 1.46 1.30 3kydA1 LYS 210 HG3 -0.10 -0.06 -0.21 -0.04 1.46 1.04 3kydA1 LYS 210 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.50 3kydA1 LYS 210 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.52 3kydA1 LYS 210 HE2 -0.05 -0.00 -0.09 -0.04 2.99 2.80 3kydA1 LYS 210 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 3kydA1 VAL 211 H 0.19 0.72 0.32 -0.55 8.24 8.92 3kydA1 VAL 211 HA 0.04 0.11 0.89 -0.75 4.13 4.42 3kydA1 VAL 211 HB 0.35 0.04 0.03 -0.04 2.12 2.50 3kydA1 VAL 211 HG13 -0.27 -0.01 -0.18 -0.04 0.97 0.46 3kydA1 VAL 211 HG23 0.26 -0.00 -0.19 -0.04 0.95 0.98 3kydA1 VAL 212 H -0.03 0.15 0.11 -0.55 8.24 7.93 3kydA1 VAL 212 HA 0.13 0.31 0.90 -0.75 4.13 4.72 3kydA1 VAL 212 HB 0.00 -0.04 0.10 -0.04 2.12 2.14 3kydA1 VAL 212 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.80 3kydA1 VAL 212 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 3kydA1 PHE 213 H 0.33 0.54 0.17 -0.55 8.34 8.83 3kydA1 PHE 213 HA -0.01 0.16 0.76 -0.75 4.62 4.76 3kydA1 PHE 213 HB2 -0.03 -0.20 0.18 -0.04 3.15 3.06 3kydA1 PHE 213 HB3 -0.09 0.09 0.17 -0.04 3.06 3.19 3kydA1 PHE 213 HD2 -0.13 0.24 -0.03 -0.04 7.28 7.32 3kydA1 PHE 213 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.17 3kydA1 PHE 213 HZ -0.17 0.11 -0.30 -0.04 7.32 6.92 3kydA1 CYS 214 H 0.18 0.23 0.19 -0.55 8.50 8.55 3kydA1 CYS 214 HA 0.05 0.22 0.88 -0.75 4.58 4.97 3kydA1 CYS 214 HB2 0.03 0.00 0.01 -0.04 2.97 2.98 3kydA1 CYS 214 HB3 0.04 0.02 -0.19 -0.04 2.97 2.80 3kydA1 PRO 215 HA -0.00 0.11 0.44 -0.51 4.44 4.47 3kydA1 PRO 215 HB2 -0.06 -0.17 0.03 -0.04 2.28 2.04 3kydA1 PRO 215 HB3 -0.12 0.05 0.08 -0.04 2.02 2.00 3kydA1 PRO 215 HG2 -0.15 0.07 0.07 -0.04 2.03 1.97 3kydA1 PRO 215 HG3 -0.33 0.13 0.06 -0.04 2.03 1.84 3kydA1 PRO 215 HD2 -0.04 0.11 0.18 -0.04 3.68 3.88 3kydA1 PRO 215 HD3 -0.11 0.23 0.16 -0.04 3.65 3.89 3kydA1 VAL 216 H -0.04 0.20 0.12 -0.55 8.24 7.97 3kydA1 VAL 216 HA -0.31 0.18 0.34 -0.75 4.13 3.58 3kydA1 VAL 216 HB -0.30 0.01 -0.05 -0.04 2.12 1.73 3kydA1 VAL 216 HG13 -0.08 0.03 -0.05 -0.04 0.97 0.83 3kydA1 VAL 216 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.62 3kydA1 LYS 217 H -0.07 0.09 -0.26 -0.55 8.42 7.63 3kydA1 LYS 217 HA -0.03 0.08 0.32 -0.75 4.32 3.93 3kydA1 LYS 217 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 3kydA1 LYS 217 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 3kydA1 LYS 217 HG2 -0.02 0.06 -0.15 -0.04 1.46 1.32 3kydA1 LYS 217 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.39 3kydA1 LYS 217 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 3kydA1 LYS 217 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 3kydA1 LYS 217 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3kydA1 LYS 217 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 3kydA1 GLU 218 H -0.01 0.12 -0.25 -0.55 8.60 7.91 3kydA1 GLU 218 HA -0.00 0.14 0.40 -0.75 4.29 4.08 3kydA1 GLU 218 HB2 0.02 0.10 -0.01 -0.04 2.09 2.16 3kydA1 GLU 218 HB3 -0.00 0.10 -0.04 -0.04 1.99 2.00 3kydA1 GLU 218 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 3kydA1 GLU 218 HG3 -0.02 -0.14 -0.02 -0.04 2.34 2.12 3kydA1 ALA 219 H 0.06 0.28 -0.36 -0.55 8.40 7.84 3kydA1 ALA 219 HA 0.20 0.04 0.13 -0.75 4.34 3.95 3kydA1 ALA 219 HB3 0.29 -0.00 0.02 -0.04 1.41 1.67 3kydA1 LEU 220 H 0.06 0.34 -0.35 -0.55 8.37 7.88 3kydA1 LEU 220 HA 0.14 0.09 0.67 -0.75 4.35 4.50 3kydA1 LEU 220 HB2 0.01 0.04 0.06 -0.04 1.64 1.70 3kydA1 LEU 220 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 3kydA1 LEU 220 HG 0.02 0.07 -0.10 -0.04 1.64 1.58 3kydA1 LEU 220 HD13 -0.02 -0.05 -0.15 -0.04 0.93 0.67 3kydA1 LEU 220 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3kydA1 GLU 221 H 0.05 0.51 -0.16 -0.55 8.60 8.46 3kydA1 GLU 221 HA 0.08 0.15 0.74 -0.75 4.29 4.51 3kydA1 GLU 221 HB2 0.01 0.05 0.18 -0.04 2.09 2.28 3kydA1 GLU 221 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 3kydA1 GLU 221 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 3kydA1 GLU 221 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.24 3kydA1 VAL 222 H 0.15 0.23 -0.48 -0.55 8.24 7.59 3kydA1 VAL 222 HA -0.17 0.11 0.56 -0.75 4.13 3.87 3kydA1 VAL 222 HB -0.12 0.00 -0.04 -0.04 2.12 1.92 3kydA1 VAL 222 HG13 -1.23 -0.03 -0.24 -0.04 0.97 -0.57 3kydA1 VAL 222 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 3kydA1 ASP 223 H -0.24 0.16 0.17 -0.55 8.40 7.94 3kydA1 ASP 223 HA -0.04 0.17 0.78 -0.75 4.63 4.78 3kydA1 ASP 223 HB2 -0.06 0.11 0.10 -0.04 2.71 2.82 3kydA1 ASP 223 HB3 -0.11 -0.03 0.18 -0.04 2.70 2.71 3kydA1 TRP 224 H 0.22 0.31 0.15 -0.55 7.97 8.09 3kydA1 TRP 224 HA 0.03 0.08 0.62 -0.75 4.62 4.60 3kydA1 TRP 224 HB2 0.03 0.28 0.07 -0.04 3.23 3.58 3kydA1 TRP 224 HB3 0.03 -0.00 0.07 -0.04 3.23 3.28 3kydA1 TRP 224 HD1 0.12 0.11 0.02 -0.04 7.22 7.43 3kydA1 TRP 224 HE1 0.33 0.02 -0.08 -0.04 10.20 10.43 3kydA1 TRP 224 HE3 0.05 0.05 -0.07 -0.04 7.59 7.58 3kydA1 TRP 224 HZ2 -0.39 -0.01 -0.10 -0.04 7.44 6.89 3kydA1 TRP 224 HZ3 0.01 -0.01 -0.17 -0.04 7.13 6.93 3kydA1 TRP 224 HH2 -0.19 -0.02 -0.12 -0.04 7.19 6.82 3kydA1 SER 225 H 0.09 0.04 -0.17 -0.55 8.46 7.87 3kydA1 SER 225 HA 0.09 0.21 0.62 -0.75 4.49 4.66 3kydA1 SER 225 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 3kydA1 SER 225 HB3 0.07 0.04 0.03 -0.04 3.93 4.03 3kydA1 SER 226 H 0.02 0.08 -0.37 -0.55 8.46 7.64 3kydA1 SER 226 HA 0.01 0.14 0.50 -0.75 4.49 4.39 3kydA1 SER 226 HB2 -0.04 0.11 0.07 -0.04 3.95 4.05 3kydA1 SER 226 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.83 3kydA1 GLU 227 H 0.01 0.16 0.18 -0.55 8.60 8.39 3kydA1 GLU 227 HA 0.03 0.19 0.55 -0.75 4.29 4.30 3kydA1 GLU 227 HB2 0.01 -0.03 0.17 -0.04 2.09 2.19 3kydA1 GLU 227 HB3 0.01 0.04 0.01 -0.04 1.99 2.02 3kydA1 GLU 227 HG2 0.01 0.02 0.04 -0.04 2.34 2.38 3kydA1 GLU 227 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 3kydA1 LYS 228 H -0.00 0.08 -0.00 -0.55 8.42 7.94 3kydA1 LYS 228 HA 0.01 0.14 0.49 -0.75 4.32 4.22 3kydA1 LYS 228 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.86 3kydA1 LYS 228 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 3kydA1 LYS 228 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 3kydA1 LYS 228 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 3kydA1 LYS 228 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3kydA1 LYS 228 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 3kydA1 LYS 228 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3kydA1 LYS 228 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3kydA1 ALA 229 H -0.00 0.04 -0.31 -0.55 8.40 7.58 3kydA1 ALA 229 HA 0.02 0.08 0.39 -0.75 4.34 4.07 3kydA1 ALA 229 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 3kydA1 LYS 230 H 0.10 0.23 -0.45 -0.55 8.42 7.74 3kydA1 LYS 230 HA 0.17 0.12 0.48 -0.75 4.32 4.34 3kydA1 LYS 230 HB2 0.08 0.23 0.13 -0.04 1.87 2.26 3kydA1 LYS 230 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 3kydA1 LYS 230 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 3kydA1 LYS 230 HG3 0.05 -0.06 0.06 -0.04 1.46 1.46 3kydA1 LYS 230 HD2 0.07 0.10 0.03 -0.04 1.69 1.85 3kydA1 LYS 230 HD3 0.03 -0.06 0.04 -0.04 1.68 1.65 3kydA1 LYS 230 HE2 0.03 -0.10 0.07 -0.04 2.99 2.95 3kydA1 LYS 230 HE3 0.14 -0.02 0.06 -0.04 2.99 3.13 3kydA1 ALA 231 H 0.07 0.28 -0.17 -0.55 8.40 8.04 3kydA1 ALA 231 HA 0.05 0.08 0.57 -0.75 4.34 4.28 3kydA1 ALA 231 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 3kydA1 ALA 232 H 0.12 0.23 -0.34 -0.55 8.40 7.86 3kydA1 ALA 232 HA 0.10 0.06 0.56 -0.75 4.34 4.31 3kydA1 ALA 232 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 3kydA1 LEU 233 H 0.24 0.34 -0.34 -0.55 8.37 8.06 3kydA1 LEU 233 HA 0.07 -0.02 0.29 -0.75 4.35 3.94 3kydA1 LEU 233 HB2 0.19 0.13 0.18 -0.04 1.64 2.11 3kydA1 LEU 233 HB3 0.04 0.15 0.16 -0.04 1.64 1.94 3kydA1 LEU 233 HG -0.21 -0.02 -0.14 -0.04 1.64 1.22 3kydA1 LEU 233 HD13 -0.80 -0.02 -0.01 -0.04 0.93 0.06 3kydA1 LEU 233 HD23 -0.13 -0.01 0.02 -0.04 0.89 0.73 3kydA1 LYS 234 H 0.04 0.23 -0.25 -0.55 8.42 7.89 3kydA1 LYS 234 HA -0.03 0.05 0.44 -0.75 4.32 4.03 3kydA1 LYS 234 HB2 0.02 0.09 0.06 -0.04 1.87 2.00 3kydA1 LYS 234 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 3kydA1 LYS 234 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 3kydA1 LYS 234 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.41 3kydA1 LYS 234 HD2 0.00 0.08 0.07 -0.04 1.69 1.80 3kydA1 LYS 234 HD3 0.01 0.02 0.07 -0.04 1.68 1.75 3kydA1 LYS 234 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3kydA1 LYS 234 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3kydA1 ARG 235 H 0.05 0.24 -0.39 -0.55 8.46 7.80 3kydA1 ARG 235 HA 0.02 0.06 0.52 -0.75 4.34 4.19 3kydA1 ARG 235 HB2 0.06 0.12 0.12 -0.04 1.90 2.15 3kydA1 ARG 235 HB3 0.04 -0.07 0.07 -0.04 1.80 1.80 3kydA1 ARG 235 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.60 3kydA1 ARG 235 HG3 0.04 0.10 0.03 -0.04 1.67 1.79 3kydA1 ARG 235 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 3kydA1 ARG 235 HD3 0.04 -0.00 0.02 -0.04 3.22 3.23 3kydA1 THR 236 H 0.05 0.31 -0.28 -0.55 8.28 7.82 3kydA1 THR 236 HA 0.00 -0.05 0.48 -0.75 4.39 4.06 3kydA1 THR 236 HB 0.02 0.08 0.04 -0.04 4.32 4.42 3kydA1 THR 236 HG23 -0.21 -0.01 -0.07 -0.04 1.22 0.90 3kydA1 THR 237 H -0.07 0.07 0.16 -0.55 8.28 7.90 3kydA1 THR 237 HA -0.05 0.19 0.51 -0.75 4.39 4.29 3kydA1 THR 237 HB -0.04 0.15 0.10 -0.04 4.32 4.49 3kydA1 THR 237 HG23 -0.23 -0.03 0.03 -0.04 1.22 0.95 3kydA1 SER 238 H -0.06 0.24 0.16 -0.55 8.46 8.25 3kydA1 SER 238 HA 0.19 0.13 0.37 -0.75 4.49 4.44 3kydA1 SER 238 HB2 -0.07 -0.03 0.05 -0.04 3.95 3.86 3kydA1 SER 238 HB3 -0.04 0.18 0.09 -0.04 3.93 4.11 3kydA1 ASP 239 H -0.27 0.08 -0.53 -0.55 8.40 7.14 3kydA1 ASP 239 HA -0.28 0.09 0.48 -0.75 4.63 4.16 3kydA1 ASP 239 HB2 -0.46 0.02 -0.04 -0.04 2.71 2.18 3kydA1 ASP 239 HB3 -0.25 0.04 -0.06 -0.04 2.70 2.39 3kydA1 TYR 240 H -0.64 0.44 -0.24 -0.55 8.29 7.29 3kydA1 TYR 240 HA -0.76 0.08 0.50 -0.75 4.56 3.63 3kydA1 TYR 240 HB2 -0.77 -0.03 0.04 -0.04 3.06 2.26 3kydA1 TYR 240 HB3 -0.97 0.15 0.05 -0.04 2.98 2.17 3kydA1 TYR 240 HD2 -1.21 -0.03 -0.12 -0.04 7.15 5.75 3kydA1 TYR 240 HE2 0.01 0.09 -0.05 -0.04 6.85 6.86 3kydA1 PHE 241 H -0.36 0.20 -0.25 -0.55 8.34 7.38 3kydA1 PHE 241 HA -0.31 0.12 0.46 -0.75 4.62 4.15 3kydA1 PHE 241 HB2 -0.25 0.08 -0.00 -0.04 3.15 2.94 3kydA1 PHE 241 HB3 -0.23 0.01 0.00 -0.04 3.06 2.81 3kydA1 PHE 241 HD2 -0.17 -0.02 -0.06 -0.04 7.28 6.99 3kydA1 PHE 241 HE2 -0.50 0.11 -0.13 -0.04 7.38 6.82 3kydA1 PHE 241 HZ -1.41 0.03 -0.08 -0.04 7.32 5.83 3kydA1 LEU 242 H -0.22 0.34 -0.27 -0.55 8.37 7.67 3kydA1 LEU 242 HA -0.24 0.06 0.54 -0.75 4.35 3.96 3kydA1 LEU 242 HB2 -0.24 0.06 0.07 -0.04 1.64 1.49 3kydA1 LEU 242 HB3 -0.26 0.04 0.15 -0.04 1.64 1.53 3kydA1 LEU 242 HG -0.21 -0.01 -0.23 -0.04 1.64 1.15 3kydA1 LEU 242 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 3kydA1 LEU 242 HD23 -0.58 -0.00 -0.03 -0.04 0.89 0.23 3kydA1 LEU 243 H -0.29 0.49 -0.30 -0.55 8.37 7.71 3kydA1 LEU 243 HA -0.28 -0.02 0.42 -0.75 4.35 3.71 3kydA1 LEU 243 HB2 -0.16 0.02 0.09 -0.04 1.64 1.55 3kydA1 LEU 243 HB3 -0.37 0.27 0.15 -0.04 1.64 1.64 3kydA1 LEU 243 HG -0.30 0.02 -0.25 -0.04 1.64 1.07 3kydA1 LEU 243 HD13 -0.34 -0.04 -0.05 -0.04 0.93 0.46 3kydA1 LEU 243 HD23 -0.50 0.01 -0.07 -0.04 0.89 0.28 3kydA1 GLN 244 H -0.34 0.39 -0.28 -0.55 8.47 7.69 3kydA1 GLN 244 HA -0.18 0.00 0.36 -0.75 4.36 3.79 3kydA1 GLN 244 HB2 -0.13 0.17 0.07 -0.04 2.15 2.22 3kydA1 GLN 244 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.88 3kydA1 GLN 244 HG2 -0.61 0.18 0.12 -0.04 2.40 2.05 3kydA1 GLN 244 HG3 -0.24 -0.03 -0.00 -0.04 2.39 2.08 3kydA1 GLN 244 HE21 -0.17 0.14 0.15 -0.04 6.97 7.05 3kydA1 GLN 244 HE22 -0.85 -0.04 0.02 -0.04 7.69 6.78 3kydA1 VAL 245 H -0.16 0.34 -0.44 -0.55 8.24 7.43 3kydA1 VAL 245 HA -0.05 0.06 0.42 -0.75 4.13 3.80 3kydA1 VAL 245 HB -0.13 0.14 0.18 -0.04 2.12 2.26 3kydA1 VAL 245 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 3kydA1 VAL 245 HG23 -0.16 0.06 -0.03 -0.04 0.95 0.78 3kydA1 LEU 246 H -0.21 0.56 -0.05 -0.55 8.37 8.12 3kydA1 LEU 246 HA -0.16 0.01 0.44 -0.75 4.35 3.88 3kydA1 LEU 246 HB2 -0.63 0.09 0.10 -0.04 1.64 1.16 3kydA1 LEU 246 HB3 -0.90 -0.07 0.04 -0.04 1.64 0.67 3kydA1 LEU 246 HG -0.28 0.03 0.04 -0.04 1.64 1.39 3kydA1 LEU 246 HD13 -0.67 -0.00 -0.09 -0.04 0.93 0.13 3kydA1 LEU 246 HD23 -0.42 -0.01 0.04 -0.04 0.89 0.45 3kydA1 LEU 247 H -0.13 0.60 -0.23 -0.55 8.37 8.06 3kydA1 LEU 247 HA 0.03 -0.01 0.51 -0.75 4.35 4.12 3kydA1 LEU 247 HB2 -0.06 0.20 0.09 -0.04 1.64 1.83 3kydA1 LEU 247 HB3 -0.00 -0.12 -0.03 -0.04 1.64 1.45 3kydA1 LEU 247 HG -0.08 0.14 -0.01 -0.04 1.64 1.65 3kydA1 LEU 247 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 3kydA1 LEU 247 HD23 0.09 -0.05 -0.05 -0.04 0.89 0.85 3kydA1 LYS 248 H -0.01 0.45 -0.22 -0.55 8.42 8.09 3kydA1 LYS 248 HA 0.01 0.00 0.46 -0.75 4.32 4.03 3kydA1 LYS 248 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 3kydA1 LYS 248 HB3 0.02 0.11 0.13 -0.04 1.79 2.01 3kydA1 LYS 248 HG2 0.00 0.03 -0.01 -0.04 1.46 1.43 3kydA1 LYS 248 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.29 3kydA1 LYS 248 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 3kydA1 LYS 248 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 3kydA1 LYS 248 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 3kydA1 LYS 248 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 3kydA1 PHE 249 H 0.14 0.45 -0.15 -0.55 8.34 8.23 3kydA1 PHE 249 HA -0.02 0.01 0.46 -0.75 4.62 4.31 3kydA1 PHE 249 HB2 -0.06 0.09 0.13 -0.04 3.15 3.27 3kydA1 PHE 249 HB3 -0.07 0.13 0.17 -0.04 3.06 3.26 3kydA1 PHE 249 HD2 -0.03 0.11 -0.12 -0.04 7.28 7.20 3kydA1 PHE 249 HE2 -0.03 0.02 -0.19 -0.04 7.38 7.14 3kydA1 PHE 249 HZ -0.02 -0.09 0.00 -0.04 7.32 7.17 3kydA1 ARG 250 H 0.18 0.56 -0.13 -0.55 8.46 8.52 3kydA1 ARG 250 HA 0.16 0.21 0.28 -0.75 4.34 4.24 3kydA1 ARG 250 HB2 0.20 0.05 0.02 -0.04 1.90 2.13 3kydA1 ARG 250 HB3 0.12 0.02 0.09 -0.04 1.80 1.98 3kydA1 ARG 250 HG2 0.10 -0.06 -0.32 -0.04 1.67 1.34 3kydA1 ARG 250 HG3 0.15 -0.04 -0.28 -0.04 1.67 1.46 3kydA1 ARG 250 HD2 0.17 -0.00 -0.20 -0.04 3.22 3.15 3kydA1 ARG 250 HD3 0.13 -0.01 -0.60 -0.04 3.22 2.70 3kydA1 THR 251 H 0.04 0.60 -0.17 -0.55 8.28 8.21 3kydA1 THR 251 HA 0.02 -0.06 0.51 -0.75 4.39 4.11 3kydA1 THR 251 HB 0.00 0.01 0.01 -0.04 4.32 4.30 3kydA1 THR 251 HG23 0.02 -0.05 0.09 -0.04 1.22 1.24 3kydA1 ASP 252 H -0.05 0.48 -0.17 -0.55 8.40 8.11 3kydA1 ASP 252 HA -0.05 0.07 0.59 -0.75 4.63 4.48 3kydA1 ASP 252 HB2 -0.17 0.03 0.19 -0.04 2.71 2.72 3kydA1 ASP 252 HB3 -0.11 -0.06 0.03 -0.04 2.70 2.52 3kydA1 LYS 253 H -0.22 0.84 0.18 -0.55 8.42 8.66 3kydA1 LYS 253 HA -0.16 0.09 0.50 -0.75 4.32 4.00 3kydA1 LYS 253 HB2 -0.59 0.25 0.11 -0.04 1.87 1.59 3kydA1 LYS 253 HB3 -0.20 -0.10 0.05 -0.04 1.79 1.50 3kydA1 LYS 253 HG2 -0.52 -0.01 -0.01 -0.04 1.46 0.88 3kydA1 LYS 253 HG3 -1.15 -0.07 0.00 -0.04 1.46 0.21 3kydA1 LYS 253 HD2 -0.13 -0.05 0.03 -0.04 1.69 1.50 3kydA1 LYS 253 HD3 -0.15 0.07 0.04 -0.04 1.68 1.59 3kydA1 LYS 253 HE2 -0.17 0.03 -0.02 -0.04 2.99 2.78 3kydA1 LYS 253 HE3 -0.13 -0.06 -0.03 -0.04 2.99 2.73 3kydA1 GLY 254 H -0.03 0.30 -0.45 -0.55 8.43 7.71 3kydA1 GLY 254 HA2 0.02 0.04 0.31 -0.51 4.01 3.86 3kydA1 GLY 254 HA3 0.01 0.02 0.40 -0.51 4.01 3.93 3kydA1 ARG 255 H 0.04 0.14 -0.66 -0.55 8.46 7.43 3kydA1 ARG 255 HA 0.10 0.08 0.54 -0.75 4.34 4.30 3kydA1 ARG 255 HB2 0.10 -0.06 0.12 -0.04 1.90 2.02 3kydA1 ARG 255 HB3 0.07 0.04 0.03 -0.04 1.80 1.90 3kydA1 ARG 255 HG2 0.06 -0.03 -0.08 -0.04 1.67 1.58 3kydA1 ARG 255 HG3 0.05 0.21 -0.17 -0.04 1.67 1.71 3kydA1 ARG 255 HD2 0.21 0.12 -0.30 -0.04 3.22 3.21 3kydA1 ARG 255 HD3 0.12 -0.10 -0.04 -0.04 3.22 3.16 3kydA1 ASP 256 H 0.13 0.05 0.11 -0.55 8.40 8.14 3kydA1 ASP 256 HA 0.24 0.18 0.71 -0.75 4.63 5.01 3kydA1 ASP 256 HB2 0.10 -0.09 0.10 -0.04 2.71 2.78 3kydA1 ASP 256 HB3 0.15 0.13 0.15 -0.04 2.70 3.08 3kydA1 PRO 257 HA -0.15 0.05 0.57 -0.51 4.44 4.40 3kydA1 PRO 257 HB2 -1.91 -0.01 -0.07 -0.04 2.28 0.25 3kydA1 PRO 257 HB3 -1.25 0.04 0.07 -0.04 2.02 0.84 3kydA1 PRO 257 HG2 -0.49 0.12 0.18 -0.04 2.03 1.80 3kydA1 PRO 257 HG3 -0.78 0.07 0.08 -0.04 2.03 1.36 3kydA1 PRO 257 HD2 -0.07 0.09 0.27 -0.04 3.68 3.93 3kydA1 PRO 257 HD3 -0.71 0.16 0.15 -0.04 3.65 3.21 3kydA1 SER 258 H 0.16 0.19 0.16 -0.55 8.46 8.43 3kydA1 SER 258 HA 0.18 0.13 0.94 -0.75 4.49 4.98 3kydA1 SER 258 HB2 0.11 0.19 -0.08 -0.04 3.95 4.13 3kydA1 SER 258 HB3 0.15 -0.01 0.09 -0.04 3.93 4.12 3kydA1 SER 259 H 0.20 0.19 0.15 -0.55 8.46 8.45 3kydA1 SER 259 HA 0.14 0.10 0.37 -0.75 4.49 4.34 3kydA1 SER 259 HB2 0.07 -0.01 0.08 -0.04 3.95 4.05 3kydA1 SER 259 HB3 0.01 0.08 0.04 -0.04 3.93 4.03 3kydA1 ASP 260 H 0.12 0.01 -0.28 -0.55 8.40 7.70 3kydA1 ASP 260 HA 0.06 0.15 0.51 -0.75 4.63 4.60 3kydA1 ASP 260 HB2 0.08 -0.05 0.07 -0.04 2.71 2.76 3kydA1 ASP 260 HB3 0.06 0.08 -0.00 -0.04 2.70 2.79 3kydA1 THR 261 H 0.16 0.14 -0.20 -0.55 8.28 7.83 3kydA1 THR 261 HA 0.10 0.24 0.87 -0.75 4.39 4.85 3kydA1 THR 261 HB 0.12 -0.09 0.23 -0.04 4.32 4.54 3kydA1 THR 261 HG23 0.07 0.03 -0.05 -0.04 1.22 1.23 3kydA1 TYR 262 H 0.18 0.36 -0.44 -0.55 8.29 7.84 3kydA1 TYR 262 HA 0.01 0.05 0.26 -0.75 4.56 4.12 3kydA1 TYR 262 HB2 -0.25 0.09 0.10 -0.04 3.06 2.96 3kydA1 TYR 262 HB3 -0.14 0.01 0.09 -0.04 2.98 2.90 3kydA1 TYR 262 HD2 -1.03 -0.02 -0.11 -0.04 7.15 5.94 3kydA1 TYR 262 HE2 -0.51 0.05 -0.12 -0.04 6.85 6.23 3kydA1 GLU 263 H 0.08 0.16 -0.14 -0.55 8.60 8.15 3kydA1 GLU 263 HA -0.18 0.09 0.30 -0.75 4.29 3.75 3kydA1 GLU 263 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 3kydA1 GLU 263 HB3 0.06 0.03 0.07 -0.04 1.99 2.11 3kydA1 GLU 263 HG2 0.05 -0.02 0.04 -0.04 2.34 2.36 3kydA1 GLU 263 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 3kydA1 GLU 264 H 0.04 0.15 -0.19 -0.55 8.60 8.05 3kydA1 GLU 264 HA 0.02 0.13 0.59 -0.75 4.29 4.27 3kydA1 GLU 264 HB2 0.07 0.04 0.14 -0.04 2.09 2.30 3kydA1 GLU 264 HB3 0.05 0.04 0.02 -0.04 1.99 2.06 3kydA1 GLU 264 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 3kydA1 GLU 264 HG3 0.02 0.02 0.00 -0.04 2.34 2.35 3kydA1 ASP 265 H 0.13 0.54 0.06 -0.55 8.40 8.58 3kydA1 ASP 265 HA 0.35 0.05 0.48 -0.75 4.63 4.76 3kydA1 ASP 265 HB2 0.36 0.10 0.09 -0.04 2.71 3.23 3kydA1 ASP 265 HB3 -0.08 -0.03 0.05 -0.04 2.70 2.60 3kydA1 SER 266 H -0.09 0.60 -0.17 -0.55 8.46 8.25 3kydA1 SER 266 HA -0.12 -0.01 0.38 -0.75 4.49 4.00 3kydA1 SER 266 HB2 -0.86 0.17 0.09 -0.04 3.95 3.31 3kydA1 SER 266 HB3 -0.32 0.08 0.04 -0.04 3.93 3.69 3kydA1 GLU 267 H -0.03 0.31 -0.37 -0.55 8.60 7.96 3kydA1 GLU 267 HA -0.01 0.07 0.59 -0.75 4.29 4.18 3kydA1 GLU 267 HB2 -0.02 0.09 0.17 -0.04 2.09 2.28 3kydA1 GLU 267 HB3 0.01 0.09 0.17 -0.04 1.99 2.22 3kydA1 GLU 267 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 3kydA1 GLU 267 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 3kydA1 LEU 268 H 0.08 0.47 -0.02 -0.55 8.37 8.36 3kydA1 LEU 268 HA 0.06 0.05 0.52 -0.75 4.35 4.23 3kydA1 LEU 268 HB2 0.07 0.04 0.13 -0.04 1.64 1.85 3kydA1 LEU 268 HB3 0.29 0.07 0.16 -0.04 1.64 2.12 3kydA1 LEU 268 HG 0.09 -0.03 -0.09 -0.04 1.64 1.57 3kydA1 LEU 268 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 3kydA1 LEU 268 HD23 -0.28 0.00 -0.01 -0.04 0.89 0.56 3kydA1 LEU 269 H 0.10 0.57 -0.12 -0.55 8.37 8.38 3kydA1 LEU 269 HA 0.17 0.04 0.44 -0.75 4.35 4.24 3kydA1 LEU 269 HB2 -0.06 0.09 0.11 -0.04 1.64 1.73 3kydA1 LEU 269 HB3 0.11 -0.03 -0.03 -0.04 1.64 1.65 3kydA1 LEU 269 HG -0.21 0.05 0.04 -0.04 1.64 1.48 3kydA1 LEU 269 HD13 -0.37 -0.03 -0.13 -0.04 0.93 0.37 3kydA1 LEU 269 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.59 3kydA1 LEU 270 H 0.07 0.35 -0.27 -0.55 8.37 7.97 3kydA1 LEU 270 HA 0.22 0.07 0.57 -0.75 4.35 4.45 3kydA1 LEU 270 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 3kydA1 LEU 270 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 3kydA1 LEU 270 HG 0.01 0.08 0.13 -0.04 1.64 1.82 3kydA1 LEU 270 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 3kydA1 LEU 270 HD23 0.20 -0.00 0.08 -0.04 0.89 1.13 3kydA1 GLN 271 H 0.06 0.35 -0.21 -0.55 8.47 8.12 3kydA1 GLN 271 HA 0.02 0.05 0.59 -0.75 4.36 4.27 3kydA1 GLN 271 HB2 0.04 0.10 0.24 -0.04 2.15 2.48 3kydA1 GLN 271 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 3kydA1 GLN 271 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 3kydA1 GLN 271 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 3kydA1 GLN 271 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 3kydA1 GLN 271 HE22 0.01 0.00 0.01 -0.04 7.69 7.66 3kydA1 ILE 272 H 0.07 0.60 -0.05 -0.55 8.25 8.33 3kydA1 ILE 272 HA 0.02 0.03 0.49 -0.75 4.18 3.97 3kydA1 ILE 272 HB 0.10 0.06 0.16 -0.04 1.89 2.17 3kydA1 ILE 272 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 3kydA1 ILE 272 HG13 0.06 0.11 0.05 -0.04 1.21 1.39 3kydA1 ILE 272 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 3kydA1 ILE 272 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.84 3kydA1 ARG 273 H 0.06 0.40 -0.31 -0.55 8.46 8.06 3kydA1 ARG 273 HA -0.11 -0.00 0.40 -0.75 4.34 3.88 3kydA1 ARG 273 HB2 0.02 0.14 0.20 -0.04 1.90 2.22 3kydA1 ARG 273 HB3 -0.01 0.15 0.15 -0.04 1.80 2.04 3kydA1 ARG 273 HG2 -0.20 -0.06 0.03 -0.04 1.67 1.40 3kydA1 ARG 273 HG3 -0.48 -0.06 0.04 -0.04 1.67 1.13 3kydA1 ARG 273 HD2 -0.27 0.13 0.01 -0.04 3.22 3.06 3kydA1 ARG 273 HD3 -0.10 -0.07 -0.03 -0.04 3.22 2.98 3kydA1 ASN 274 H -0.01 0.35 -0.28 -0.55 8.53 8.04 3kydA1 ASN 274 HA -0.06 0.04 0.65 -0.75 4.76 4.65 3kydA1 ASN 274 HB2 -0.01 0.13 0.17 -0.04 2.88 3.12 3kydA1 ASN 274 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.74 3kydA1 ASN 274 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.97 3kydA1 ASN 274 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.73 3kydA1 ASP 275 H -0.01 0.44 -0.08 -0.55 8.40 8.20 3kydA1 ASP 275 HA -0.02 0.03 0.38 -0.75 4.63 4.27 3kydA1 ASP 275 HB2 -0.01 0.03 0.13 -0.04 2.71 2.82 3kydA1 ASP 275 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 3kydA1 VAL 276 H -0.04 0.31 -0.42 -0.55 8.24 7.54 3kydA1 VAL 276 HA -0.01 0.17 0.81 -0.75 4.13 4.34 3kydA1 VAL 276 HB -0.05 0.09 0.06 -0.04 2.12 2.18 3kydA1 VAL 276 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 3kydA1 VAL 276 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 3kydA1 LEU 277 H -0.08 0.40 0.02 -0.55 8.37 8.16 3kydA1 LEU 277 HA -0.14 0.05 0.39 -0.75 4.35 3.89 3kydA1 LEU 277 HB2 -0.14 0.15 0.24 -0.04 1.64 1.85 3kydA1 LEU 277 HB3 -0.21 0.09 -0.10 -0.04 1.64 1.39 3kydA1 LEU 277 HG -0.18 -0.03 0.04 -0.04 1.64 1.44 3kydA1 LEU 277 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.68 3kydA1 LEU 277 HD23 -0.48 -0.01 -0.08 -0.04 0.89 0.27 3kydA1 ASP 278 H -0.06 0.50 -0.01 -0.55 8.40 8.28 3kydA1 ASP 278 HA -0.06 0.07 0.53 -0.75 4.63 4.41 3kydA1 ASP 278 HB2 -0.03 0.21 0.11 -0.04 2.71 2.96 3kydA1 ASP 278 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.60 3kydA1 SER 279 H -0.02 0.21 -0.65 -0.55 8.46 7.45 3kydA1 SER 279 HA 0.01 0.07 0.60 -0.75 4.49 4.41 3kydA1 SER 279 HB2 0.01 -0.07 0.20 -0.04 3.95 4.05 3kydA1 SER 279 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 3kydA1 LEU 280 H -0.01 0.09 -0.73 -0.55 8.37 7.18 3kydA1 LEU 280 HA 0.12 0.12 0.67 -0.75 4.35 4.51 3kydA1 LEU 280 HB2 -0.01 0.10 0.02 -0.04 1.64 1.70 3kydA1 LEU 280 HB3 0.20 -0.08 0.11 -0.04 1.64 1.82 3kydA1 LEU 280 HG 0.08 0.15 -0.35 -0.04 1.64 1.49 3kydA1 LEU 280 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.94 3kydA1 LEU 280 HD23 0.26 0.01 0.08 -0.04 0.89 1.20 3kydA1 GLY 281 H -0.00 0.20 -0.02 -0.55 8.43 8.06 3kydA1 GLY 281 HA2 -0.01 0.02 0.29 -0.51 4.01 3.81 3kydA1 GLY 281 HA3 0.03 0.04 0.45 -0.51 4.01 4.03 3kydA1 ILE 282 H -0.10 0.39 -0.05 -0.55 8.25 7.93 3kydA1 ILE 282 HA -0.17 0.13 0.87 -0.75 4.18 4.26 3kydA1 ILE 282 HB -0.38 0.03 0.00 -0.04 1.89 1.50 3kydA1 ILE 282 HG12 -0.41 0.02 -0.13 -0.04 1.49 0.92 3kydA1 ILE 282 HG13 -0.18 0.06 -0.62 -0.04 1.21 0.43 3kydA1 ILE 282 HG23 -0.56 0.02 -0.13 -0.04 0.93 0.21 3kydA1 ILE 282 HD13 -0.91 -0.01 -0.08 -0.04 0.88 -0.17 3kydA1 SER 283 H -0.15 0.15 0.08 -0.55 8.46 8.00 3kydA1 SER 283 HA -0.10 0.12 0.42 -0.75 4.49 4.18 3kydA1 SER 283 HB2 -0.09 0.00 0.04 -0.04 3.95 3.86 3kydA1 SER 283 HB3 -0.09 0.06 0.10 -0.04 3.93 3.97 3kydA1 PRO 284 HA -0.18 0.09 0.31 -0.51 4.44 4.14 3kydA1 PRO 284 HB2 -0.09 0.02 0.12 -0.04 2.28 2.30 3kydA1 PRO 284 HB3 -0.10 0.05 0.16 -0.04 2.02 2.09 3kydA1 PRO 284 HG2 -0.07 0.02 -0.02 -0.04 2.03 1.92 3kydA1 PRO 284 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 3kydA1 PRO 284 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 3kydA1 PRO 284 HD3 -0.09 0.21 0.20 -0.04 3.65 3.93 3kydA1 ASP 285 H -0.13 0.15 -0.97 -0.55 8.40 6.91 3kydA1 ASP 285 HA -0.08 0.18 0.56 -0.75 4.63 4.54 3kydA1 ASP 285 HB2 -0.08 0.03 -0.07 -0.04 2.71 2.55 3kydA1 ASP 285 HB3 -0.06 0.00 0.07 -0.04 2.70 2.67 3kydA1 LEU 286 H -0.19 0.20 -0.24 -0.55 8.37 7.59 3kydA1 LEU 286 HA -0.13 0.12 0.58 -0.75 4.35 4.17 3kydA1 LEU 286 HB2 -0.34 -0.01 -0.00 -0.04 1.64 1.24 3kydA1 LEU 286 HB3 -0.23 -0.02 0.01 -0.04 1.64 1.36 3kydA1 LEU 286 HG -0.31 0.18 0.02 -0.04 1.64 1.49 3kydA1 LEU 286 HD13 -0.44 0.01 -0.04 -0.04 0.93 0.41 3kydA1 LEU 286 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 3kydA1 LEU 287 H -0.20 0.15 -0.21 -0.55 8.37 7.57 3kydA1 LEU 287 HA -0.14 0.17 0.87 -0.75 4.35 4.50 3kydA1 LEU 287 HB2 -0.33 -0.00 0.08 -0.04 1.64 1.34 3kydA1 LEU 287 HB3 -0.53 0.04 -0.03 -0.04 1.64 1.07 3kydA1 LEU 287 HG -0.26 0.01 0.00 -0.04 1.64 1.35 3kydA1 LEU 287 HD13 -0.17 0.03 -0.17 -0.04 0.93 0.58 3kydA1 LEU 287 HD23 -0.72 -0.02 -0.07 -0.04 0.89 0.04 3kydA1 PRO 288 HA 0.02 0.13 0.44 -0.51 4.44 4.52 3kydA1 PRO 288 HB2 0.09 -0.14 -0.08 -0.04 2.28 2.11 3kydA1 PRO 288 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 3kydA1 PRO 288 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 3kydA1 PRO 288 HG3 -0.00 0.15 -0.02 -0.04 2.03 2.11 3kydA1 PRO 288 HD2 0.02 0.00 0.11 -0.04 3.68 3.78 3kydA1 PRO 288 HD3 -0.05 0.45 0.12 -0.04 3.65 4.13 3kydA1 GLU 289 H 0.07 0.17 0.15 -0.55 8.60 8.45 3kydA1 GLU 289 HA 0.22 0.15 0.40 -0.75 4.29 4.30 3kydA1 GLU 289 HB2 0.05 0.06 0.16 -0.04 2.09 2.33 3kydA1 GLU 289 HB3 0.05 -0.02 0.09 -0.04 1.99 2.08 3kydA1 GLU 289 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.24 3kydA1 GLU 289 HG3 0.06 0.04 0.09 -0.04 2.34 2.49 3kydA1 ASP 290 H 0.11 0.11 -0.23 -0.55 8.40 7.85 3kydA1 ASP 290 HA 0.01 0.05 0.26 -0.75 4.63 4.20 3kydA1 ASP 290 HB2 0.14 0.04 -0.01 -0.04 2.71 2.84 3kydA1 ASP 290 HB3 0.17 0.02 0.10 -0.04 2.70 2.96 3kydA1 PHE 291 H 0.38 0.41 -0.90 -0.55 8.34 7.67 3kydA1 PHE 291 HA 0.23 0.06 0.40 -0.75 4.62 4.56 3kydA1 PHE 291 HB2 0.03 -0.05 0.01 -0.04 3.15 3.10 3kydA1 PHE 291 HB3 0.03 0.17 -0.02 -0.04 3.06 3.20 3kydA1 PHE 291 HD2 -0.02 0.11 -0.07 -0.04 7.28 7.26 3kydA1 PHE 291 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.19 3kydA1 PHE 291 HZ -0.04 0.08 -0.26 -0.04 7.32 7.06 3kydA1 VAL 292 H -0.56 0.39 -0.08 -0.55 8.24 7.44 3kydA1 VAL 292 HA -0.53 0.06 0.34 -0.75 4.13 3.25 3kydA1 VAL 292 HB -0.24 -0.05 -0.00 -0.04 2.12 1.79 3kydA1 VAL 292 HG13 -0.65 0.05 0.07 -0.04 0.97 0.40 3kydA1 VAL 292 HG23 -0.20 0.07 0.03 -0.04 0.95 0.82 3kydA1 ARG 293 H -0.18 0.24 -0.35 -0.55 8.46 7.61 3kydA1 ARG 293 HA -0.00 0.07 0.32 -0.75 4.34 3.98 3kydA1 ARG 293 HB2 -0.39 0.01 0.14 -0.04 1.90 1.62 3kydA1 ARG 293 HB3 -0.14 -0.02 0.04 -0.04 1.80 1.63 3kydA1 ARG 293 HG2 -0.25 -0.08 0.02 -0.04 1.67 1.32 3kydA1 ARG 293 HG3 -0.92 0.20 -0.06 -0.04 1.67 0.85 3kydA1 ARG 293 HD2 -0.34 0.02 0.00 -0.04 3.22 2.86 3kydA1 ARG 293 HD3 -0.66 -0.01 -0.01 -0.04 3.22 2.49 3kydA1 TYR 294 H 0.14 0.36 -0.63 -0.55 8.29 7.61 3kydA1 TYR 294 HA 0.30 0.18 0.96 -0.75 4.56 5.25 3kydA1 TYR 294 HB2 0.25 0.11 0.03 -0.04 3.06 3.42 3kydA1 TYR 294 HB3 0.09 -0.13 0.20 -0.04 2.98 3.10 3kydA1 TYR 294 HD2 0.06 0.03 0.01 -0.04 7.15 7.20 3kydA1 TYR 294 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 3kydA1 CYS 295 H 0.37 0.30 -0.03 -0.55 8.50 8.59 3kydA1 CYS 295 HA 0.37 0.37 0.75 -0.75 4.58 5.31 3kydA1 CYS 295 HB2 0.14 -0.03 0.12 -0.04 2.97 3.16 3kydA1 CYS 295 HB3 0.33 0.03 -0.09 -0.04 2.97 3.20 3kydA1 PHE 296 H 0.40 0.09 -0.12 -0.55 8.34 8.15 3kydA1 PHE 296 HA 0.07 0.24 0.73 -0.75 4.62 4.91 3kydA1 PHE 296 HB2 0.09 0.02 -0.01 -0.04 3.15 3.21 3kydA1 PHE 296 HB3 0.08 -0.09 -0.18 -0.04 3.06 2.82 3kydA1 PHE 296 HD2 0.08 -0.10 -0.39 -0.04 7.28 6.83 3kydA1 PHE 296 HE2 -0.12 0.02 -0.10 -0.04 7.38 7.14 3kydA1 PHE 296 HZ -0.31 -0.04 -0.13 -0.04 7.32 6.80 3kydA1 SER 297 H 0.09 0.41 0.22 -0.55 8.46 8.64 3kydA1 SER 297 HA 0.06 0.07 0.39 -0.75 4.49 4.26 3kydA1 SER 297 HB2 0.05 -0.06 0.22 -0.04 3.95 4.13 3kydA1 SER 297 HB3 0.11 -0.15 0.06 -0.04 3.93 3.91 3kydA1 GLU 298 H 0.02 0.15 0.13 -0.55 8.60 8.36 3kydA1 GLU 298 HA -0.00 0.20 0.98 -0.75 4.29 4.72 3kydA1 GLU 298 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 3kydA1 GLU 298 HB3 -0.04 0.09 -0.06 -0.04 1.99 1.94 3kydA1 GLU 298 HG2 0.00 -0.03 0.12 -0.04 2.34 2.39 3kydA1 GLU 298 HG3 0.00 0.05 0.16 -0.04 2.34 2.52 3kydA1 MET 299 H -0.03 0.32 0.05 -0.55 8.47 8.27 3kydA1 MET 299 HA -0.05 0.06 0.52 -0.75 4.52 4.29 3kydA1 MET 299 HB2 -0.16 0.17 -0.01 -0.04 2.15 2.11 3kydA1 MET 299 HB3 -0.05 -0.19 0.05 -0.04 2.03 1.80 3kydA1 MET 299 HG2 -0.23 0.03 -0.04 -0.04 2.63 2.35 3kydA1 MET 299 HG3 -0.13 -0.00 0.05 -0.04 2.56 2.44 3kydA1 MET 299 HE3 -0.12 -0.00 -0.04 -0.04 2.10 1.90 3kydA1 ALA 300 H -0.00 0.19 0.23 -0.55 8.40 8.27 3kydA1 ALA 300 HA 0.03 0.04 0.39 -0.75 4.34 4.04 3kydA1 ALA 300 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 3kydA1 PRO 301 HA 0.04 0.11 0.46 -0.51 4.44 4.54 3kydA1 PRO 301 HB2 0.10 0.03 -0.05 -0.04 2.28 2.32 3kydA1 PRO 301 HB3 0.08 0.10 0.05 -0.04 2.02 2.20 3kydA1 PRO 301 HG2 0.04 0.08 0.03 -0.04 2.03 2.14 3kydA1 PRO 301 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 3kydA1 PRO 301 HD2 0.00 -0.02 -0.01 -0.04 3.68 3.61 3kydA1 PRO 301 HD3 0.02 0.12 0.13 -0.04 3.65 3.87 3kydA1 VAL 302 H 0.07 0.20 -0.43 -0.55 8.24 7.53 3kydA1 VAL 302 HA 0.29 0.07 0.39 -0.75 4.13 4.12 3kydA1 VAL 302 HB 0.09 0.09 0.07 -0.04 2.12 2.34 3kydA1 VAL 302 HG13 0.30 0.03 -0.27 -0.04 0.97 0.99 3kydA1 VAL 302 HG23 0.17 0.00 0.01 -0.04 0.95 1.09 3kydA1 CYS 303 H 0.05 0.44 -0.13 -0.55 8.50 8.31 3kydA1 CYS 303 HA 0.03 -0.03 0.38 -0.75 4.58 4.21 3kydA1 CYS 303 HB2 0.05 0.23 0.06 -0.04 2.97 3.26 3kydA1 CYS 303 HB3 0.04 0.03 -0.24 -0.04 2.97 2.75 3kydA1 ALA 304 H 0.03 0.46 -0.23 -0.55 8.40 8.12 3kydA1 ALA 304 HA 0.00 0.04 0.35 -0.75 4.34 3.98 3kydA1 ALA 304 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 3kydA1 VAL 305 H -0.03 0.44 -0.18 -0.55 8.24 7.92 3kydA1 VAL 305 HA -0.14 0.07 0.34 -0.75 4.13 3.65 3kydA1 VAL 305 HB -0.34 0.03 0.14 -0.04 2.12 1.92 3kydA1 VAL 305 HG13 -0.99 -0.01 -0.17 -0.04 0.97 -0.24 3kydA1 VAL 305 HG23 -0.17 0.04 0.00 -0.04 0.95 0.79 3kydA1 VAL 306 H -0.01 0.68 -0.02 -0.55 8.24 8.35 3kydA1 VAL 306 HA 0.10 0.02 0.28 -0.75 4.13 3.78 3kydA1 VAL 306 HB 0.08 0.05 0.03 -0.04 2.12 2.23 3kydA1 VAL 306 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.77 3kydA1 VAL 306 HG23 0.26 -0.02 -0.09 -0.04 0.95 1.06 3kydA1 GLY 307 H -0.01 0.66 -0.24 -0.55 8.43 8.29 3kydA1 GLY 307 HA2 -0.05 -0.03 0.44 -0.51 4.01 3.86 3kydA1 GLY 307 HA3 -0.02 0.10 0.21 -0.51 4.01 3.79 3kydA1 GLY 308 H -0.06 0.40 -0.37 -0.55 8.43 7.85 3kydA1 GLY 308 HA2 -0.07 0.05 0.46 -0.51 4.01 3.94 3kydA1 GLY 308 HA3 -0.08 0.10 0.28 -0.51 4.01 3.81 3kydA1 ILE 309 H -0.12 0.45 -0.09 -0.55 8.25 7.94 3kydA1 ILE 309 HA -0.18 0.09 0.46 -0.75 4.18 3.80 3kydA1 ILE 309 HB -0.24 0.02 0.06 -0.04 1.89 1.69 3kydA1 ILE 309 HG12 -0.20 0.21 0.03 -0.04 1.49 1.49 3kydA1 ILE 309 HG13 -0.56 -0.05 -0.08 -0.04 1.21 0.47 3kydA1 ILE 309 HG23 -0.68 -0.01 -0.17 -0.04 0.93 0.04 3kydA1 ILE 309 HD13 -0.23 -0.00 -0.08 -0.04 0.88 0.53 3kydA1 LEU 310 H -0.10 0.57 -0.11 -0.55 8.37 8.19 3kydA1 LEU 310 HA -0.13 0.02 0.32 -0.75 4.35 3.80 3kydA1 LEU 310 HB2 -0.07 0.06 0.10 -0.04 1.64 1.69 3kydA1 LEU 310 HB3 -0.11 0.03 0.08 -0.04 1.64 1.60 3kydA1 LEU 310 HG -0.19 0.01 -0.21 -0.04 1.64 1.20 3kydA1 LEU 310 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 3kydA1 LEU 310 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.59 3kydA1 ALA 311 H -0.14 0.48 -0.28 -0.55 8.40 7.92 3kydA1 ALA 311 HA -0.22 -0.00 0.35 -0.75 4.34 3.71 3kydA1 ALA 311 HB3 -0.11 0.03 0.06 -0.04 1.41 1.35 3kydA1 GLN 312 H -0.15 0.39 -0.38 -0.55 8.47 7.78 3kydA1 GLN 312 HA -0.13 0.03 0.35 -0.75 4.36 3.86 3kydA1 GLN 312 HB2 -0.11 0.14 0.12 -0.04 2.15 2.25 3kydA1 GLN 312 HB3 -0.15 0.08 0.07 -0.04 2.02 1.99 3kydA1 GLN 312 HG2 -0.10 -0.01 -0.03 -0.04 2.40 2.22 3kydA1 GLN 312 HG3 -0.13 -0.04 -0.10 -0.04 2.39 2.07 3kydA1 GLN 312 HE21 -0.08 0.04 -0.03 -0.04 6.97 6.85 3kydA1 GLN 312 HE22 -0.10 -0.03 -0.03 -0.04 7.69 7.49 3kydA1 GLU 313 H -0.21 0.44 -0.29 -0.55 8.60 8.00 3kydA1 GLU 313 HA -0.20 0.00 0.46 -0.75 4.29 3.80 3kydA1 GLU 313 HB2 -0.17 0.14 0.11 -0.04 2.09 2.13 3kydA1 GLU 313 HB3 0.04 -0.04 -0.04 -0.04 1.99 1.91 3kydA1 GLU 313 HG2 -0.16 0.26 -0.03 -0.04 2.34 2.37 3kydA1 GLU 313 HG3 -0.03 -0.06 -0.09 -0.04 2.34 2.12 3kydA1 ILE 314 H -0.49 0.54 -0.14 -0.55 8.25 7.61 3kydA1 ILE 314 HA -0.78 0.01 0.40 -0.75 4.18 3.06 3kydA1 ILE 314 HB -0.38 0.18 0.12 -0.04 1.89 1.78 3kydA1 ILE 314 HG12 -1.55 -0.04 -0.10 -0.04 1.49 -0.24 3kydA1 ILE 314 HG13 -1.09 0.15 -0.00 -0.04 1.21 0.22 3kydA1 ILE 314 HG23 -0.26 -0.01 -0.17 -0.04 0.93 0.45 3kydA1 ILE 314 HD13 -0.37 -0.04 -0.16 -0.04 0.88 0.27 3kydA1 VAL 315 H -0.20 0.54 -0.16 -0.55 8.24 7.87 3kydA1 VAL 315 HA -0.09 0.04 0.35 -0.75 4.13 3.68 3kydA1 VAL 315 HB -0.11 0.08 0.14 -0.04 2.12 2.19 3kydA1 VAL 315 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 3kydA1 VAL 315 HG23 -0.10 0.06 -0.04 -0.04 0.95 0.83 3kydA1 LYS 316 H -0.13 0.66 -0.11 -0.55 8.42 8.29 3kydA1 LYS 316 HA -0.07 -0.09 0.38 -0.75 4.32 3.79 3kydA1 LYS 316 HB2 -0.15 0.10 0.15 -0.04 1.87 1.93 3kydA1 LYS 316 HB3 -0.14 0.07 -0.08 -0.04 1.79 1.60 3kydA1 LYS 316 HG2 -0.13 -0.11 -0.03 -0.04 1.46 1.16 3kydA1 LYS 316 HG3 -0.15 0.23 0.01 -0.04 1.46 1.51 3kydA1 LYS 316 HD2 -0.28 -0.06 -0.18 -0.04 1.69 1.14 3kydA1 LYS 316 HD3 -0.23 -0.01 -0.41 -0.04 1.68 0.99 3kydA1 LYS 316 HE2 -0.15 -0.03 -0.13 -0.04 2.99 2.64 3kydA1 LYS 316 HE3 -0.19 0.00 -0.16 -0.04 2.99 2.61 3kydA1 ALA 317 H -0.05 0.58 -0.20 -0.55 8.40 8.18 3kydA1 ALA 317 HA 0.08 0.00 0.40 -0.75 4.34 4.07 3kydA1 ALA 317 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 3kydA1 LEU 318 H 0.00 0.53 -0.12 -0.55 8.37 8.24 3kydA1 LEU 318 HA 0.05 0.05 0.37 -0.75 4.35 4.07 3kydA1 LEU 318 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 3kydA1 LEU 318 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 3kydA1 LEU 318 HG -0.01 0.13 0.03 -0.04 1.64 1.75 3kydA1 LEU 318 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3kydA1 LEU 318 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 3kydA1 SER 319 H 0.00 0.59 -0.08 -0.55 8.46 8.43 3kydA1 SER 319 HA 0.00 0.09 0.59 -0.75 4.49 4.42 3kydA1 SER 319 HB2 -0.02 -0.13 0.02 -0.04 3.95 3.78 3kydA1 SER 319 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 3kydA1 GLN 320 H 0.07 0.40 -0.28 -0.55 8.47 8.11 3kydA1 GLN 320 HA 0.17 0.07 0.36 -0.75 4.36 4.19 3kydA1 GLN 320 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 3kydA1 GLN 320 HB3 -0.00 -0.03 0.36 -0.04 2.02 2.31 3kydA1 GLN 320 HG2 -0.02 0.02 0.15 -0.04 2.40 2.51 3kydA1 GLN 320 HG3 0.05 0.13 -0.21 -0.04 2.39 2.32 3kydA1 GLN 320 HE21 -0.03 -0.10 0.06 -0.04 6.97 6.85 3kydA1 GLN 320 HE22 -0.02 0.04 0.09 -0.04 7.69 7.76 3kydA1 ARG 321 H 0.02 0.15 -0.00 -0.55 8.46 8.07 3kydA1 ARG 321 HA 0.02 0.22 0.99 -0.75 4.34 4.82 3kydA1 ARG 321 HB2 -0.04 0.04 -0.13 -0.04 1.90 1.73 3kydA1 ARG 321 HB3 -0.05 -0.04 -0.03 -0.04 1.80 1.64 3kydA1 ARG 321 HG2 -0.07 0.03 0.09 -0.04 1.67 1.68 3kydA1 ARG 321 HG3 -0.10 -0.01 0.09 -0.04 1.67 1.60 3kydA1 ARG 321 HD2 -0.12 -0.01 0.04 -0.04 3.22 3.08 3kydA1 ARG 321 HD3 -0.08 0.01 -0.04 -0.04 3.22 3.08 3kydA1 ASP 322 H -0.07 0.12 0.06 -0.55 8.40 7.96 3kydA1 ASP 322 HA -0.08 0.24 0.85 -0.75 4.63 4.88 3kydA1 ASP 322 HB2 -0.13 -0.06 -0.06 -0.04 2.71 2.42 3kydA1 ASP 322 HB3 -0.14 0.07 -0.05 -0.04 2.70 2.54 3kydA1 PRO 323 HA -1.44 0.14 0.30 -0.51 4.44 2.93 3kydA1 PRO 323 HB2 -0.14 0.02 -0.08 -0.04 2.28 2.04 3kydA1 PRO 323 HB3 -0.17 0.03 -0.02 -0.04 2.02 1.81 3kydA1 PRO 323 HG2 -0.09 -0.01 0.05 -0.04 2.03 1.94 3kydA1 PRO 323 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 3kydA1 PRO 323 HD2 -0.12 0.06 0.13 -0.04 3.68 3.71 3kydA1 PRO 323 HD3 -0.06 0.14 0.10 -0.04 3.65 3.78 3kydA1 PRO 324 HA -0.31 0.02 0.38 -0.51 4.44 4.02 3kydA1 PRO 324 HB2 0.01 0.00 -0.16 -0.04 2.28 2.08 3kydA1 PRO 324 HB3 -0.19 0.04 0.01 -0.04 2.02 1.84 3kydA1 PRO 324 HG2 -0.30 0.00 -0.05 -0.04 2.03 1.64 3kydA1 PRO 324 HG3 -0.28 0.12 -0.05 -0.04 2.03 1.78 3kydA1 PRO 324 HD2 -0.16 0.02 0.05 -0.04 3.68 3.55 3kydA1 PRO 324 HD3 -0.80 0.19 0.13 -0.04 3.65 3.14 3kydA1 HIS 325 H -0.41 0.08 0.05 -0.55 8.41 7.58 3kydA1 HIS 325 HA 0.01 0.04 0.28 -0.75 4.63 4.20 3kydA1 HIS 325 HB2 0.02 -0.04 -0.05 -0.04 3.26 3.15 3kydA1 HIS 325 HB3 0.07 0.04 -0.14 -0.04 3.20 3.12 3kydA1 HIS 325 HD2 -0.20 -0.04 -0.09 -0.04 6.97 6.60 3kydA1 HIS 325 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.62 3kydA1 ASN 326 H 0.08 0.12 0.06 -0.55 8.53 8.24 3kydA1 ASN 326 HA -0.15 0.09 0.37 -0.75 4.76 4.32 3kydA1 ASN 326 HB2 -0.13 0.06 0.08 -0.04 2.88 2.86 3kydA1 ASN 326 HB3 -0.06 -0.05 0.16 -0.04 2.79 2.80 3kydA1 ASN 326 HD21 -0.27 0.07 -0.02 -0.04 7.03 6.77 3kydA1 ASN 326 HD22 -0.16 -0.01 -0.00 -0.04 7.74 7.52 3kydA1 ASN 327 H 0.20 0.45 0.26 -0.55 8.53 8.89 3kydA1 ASN 327 HA -0.18 0.06 0.49 -0.75 4.76 4.38 3kydA1 ASN 327 HB2 0.06 0.02 -0.35 -0.04 2.88 2.57 3kydA1 ASN 327 HB3 0.25 0.16 0.66 -0.04 2.79 3.83 3kydA1 ASN 327 HD21 0.34 0.04 0.10 -0.04 7.03 7.46 3kydA1 ASN 327 HD22 0.05 -0.04 0.13 -0.04 7.74 7.84 3kydA1 PHE 328 H 0.32 0.76 0.40 -0.55 8.34 9.26 3kydA1 PHE 328 HA 0.18 0.31 1.16 -0.75 4.62 5.52 3kydA1 PHE 328 HB2 0.28 0.06 0.18 -0.04 3.15 3.63 3kydA1 PHE 328 HB3 -0.18 -0.08 -0.03 -0.04 3.06 2.73 3kydA1 PHE 328 HD2 0.19 -0.01 -0.02 -0.04 7.28 7.40 3kydA1 PHE 328 HE2 0.27 0.02 -0.10 -0.04 7.38 7.53 3kydA1 PHE 328 HZ -0.02 -0.02 -0.17 -0.04 7.32 7.08 3kydA1 PHE 329 H 0.22 0.67 0.43 -0.55 8.34 9.11 3kydA1 PHE 329 HA 0.10 0.37 0.92 -0.75 4.62 5.26 3kydA1 PHE 329 HB2 0.06 0.05 -0.02 -0.04 3.15 3.20 3kydA1 PHE 329 HB3 0.05 -0.07 0.16 -0.04 3.06 3.16 3kydA1 PHE 329 HD2 0.02 -0.01 -0.19 -0.04 7.28 7.05 3kydA1 PHE 329 HE2 0.01 -0.02 -0.21 -0.04 7.38 7.13 3kydA1 PHE 329 HZ 0.00 -0.00 -0.13 -0.04 7.32 7.15 3kydA1 PHE 330 H -0.09 0.78 0.32 -0.55 8.34 8.80 3kydA1 PHE 330 HA 0.01 0.23 1.17 -0.75 4.62 5.28 3kydA1 PHE 330 HB2 -0.03 -0.03 0.11 -0.04 3.15 3.16 3kydA1 PHE 330 HB3 -0.00 -0.04 -0.03 -0.04 3.06 2.94 3kydA1 PHE 330 HD2 0.08 0.03 -0.11 -0.04 7.28 7.24 3kydA1 PHE 330 HE2 -0.17 0.03 -0.10 -0.04 7.38 7.10 3kydA1 PHE 330 HZ -0.62 0.06 -0.06 -0.04 7.32 6.65 3kydA1 PHE 331 H 0.18 0.79 0.44 -0.55 8.34 9.20 3kydA1 PHE 331 HA -0.11 0.44 1.16 -0.75 4.62 5.35 3kydA1 PHE 331 HB2 -0.18 0.00 -0.08 -0.04 3.15 2.86 3kydA1 PHE 331 HB3 0.04 0.01 0.13 -0.04 3.06 3.20 3kydA1 PHE 331 HD2 0.10 0.07 -0.10 -0.04 7.28 7.31 3kydA1 PHE 331 HE2 0.09 -0.02 -0.14 -0.04 7.38 7.27 3kydA1 PHE 331 HZ 0.08 0.02 -0.08 -0.04 7.32 7.30 3kydA1 ASP 332 H -0.26 0.53 0.27 -0.55 8.40 8.39 3kydA1 ASP 332 HA -0.32 0.26 1.01 -0.75 4.63 4.83 3kydA1 ASP 332 HB2 0.07 0.06 0.05 -0.04 2.71 2.85 3kydA1 ASP 332 HB3 -0.11 -0.02 0.24 -0.04 2.70 2.77 3kydA1 GLY 333 H -0.50 0.96 0.28 -0.55 8.43 8.63 3kydA1 GLY 333 HA2 -0.45 0.08 0.36 -0.51 4.01 3.49 3kydA1 GLY 333 HA3 -0.11 0.07 0.37 -0.51 4.01 3.83 3kydA1 MET 334 H -0.33 0.00 -0.34 -0.55 8.47 7.25 3kydA1 MET 334 HA -0.36 0.20 0.78 -0.75 4.52 4.40 3kydA1 MET 334 HB2 -0.79 -0.03 0.07 -0.04 2.15 1.35 3kydA1 MET 334 HB3 -0.48 -0.03 0.02 -0.04 2.03 1.50 3kydA1 MET 334 HG2 -0.96 -0.01 0.00 -0.04 2.63 1.62 3kydA1 MET 334 HG3 -0.43 0.03 -0.07 -0.04 2.56 2.05 3kydA1 MET 334 HE3 -0.97 -0.01 0.02 -0.04 2.10 1.10 3kydA1 LYS 335 H -0.22 0.05 -0.06 -0.55 8.42 7.64 3kydA1 LYS 335 HA -0.10 0.26 0.87 -0.75 4.32 4.60 3kydA1 LYS 335 HB2 -0.10 -0.08 0.10 -0.04 1.87 1.74 3kydA1 LYS 335 HB3 -0.06 0.05 0.06 -0.04 1.79 1.80 3kydA1 LYS 335 HG2 -0.12 0.11 -0.09 -0.04 1.46 1.32 3kydA1 LYS 335 HG3 -0.15 -0.09 -0.12 -0.04 1.46 1.05 3kydA1 LYS 335 HD2 -0.05 0.03 0.00 -0.04 1.69 1.64 3kydA1 LYS 335 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.58 3kydA1 LYS 335 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.84 3kydA1 LYS 335 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 3kydA1 GLY 336 H -0.14 0.30 0.17 -0.55 8.43 8.22 3kydA1 GLY 336 HA2 0.12 0.01 0.26 -0.51 4.01 3.88 3kydA1 GLY 336 HA3 0.05 0.12 0.50 -0.51 4.01 4.17 3kydA1 ASN 337 H -0.05 0.04 0.02 -0.55 8.53 8.00 3kydA1 ASN 337 HA 0.08 0.20 0.76 -0.75 4.76 5.05 3kydA1 ASN 337 HB2 -0.01 -0.14 0.14 -0.04 2.88 2.82 3kydA1 ASN 337 HB3 0.04 0.03 -0.04 -0.04 2.79 2.77 3kydA1 ASN 337 HD21 -0.01 0.06 -0.03 -0.04 7.03 7.01 3kydA1 ASN 337 HD22 -0.01 -0.09 -0.01 -0.04 7.74 7.59 3kydA1 GLY 338 H 0.15 0.27 0.12 -0.55 8.43 8.42 3kydA1 GLY 338 HA2 0.04 0.26 0.85 -0.51 4.01 4.64 3kydA1 GLY 338 HA3 0.36 0.02 0.34 -0.51 4.01 4.22 3kydA1 ILE 339 H -0.05 0.67 0.26 -0.55 8.25 8.57 3kydA1 ILE 339 HA 0.12 0.19 0.82 -0.75 4.18 4.55 3kydA1 ILE 339 HB 0.16 -0.10 0.10 -0.04 1.89 2.01 3kydA1 ILE 339 HG12 0.06 -0.03 -0.13 -0.04 1.49 1.35 3kydA1 ILE 339 HG13 0.04 -0.04 -0.03 -0.04 1.21 1.15 3kydA1 ILE 339 HG23 0.11 0.01 -0.11 -0.04 0.93 0.89 3kydA1 ILE 339 HD13 0.06 0.05 -0.16 -0.04 0.88 0.79 3kydA1 VAL 340 H 0.13 0.22 0.18 -0.55 8.24 8.23 3kydA1 VAL 340 HA 0.25 0.40 1.15 -0.75 4.13 5.18 3kydA1 VAL 340 HB 0.07 -0.04 0.16 -0.04 2.12 2.27 3kydA1 VAL 340 HG13 0.13 0.02 -0.23 -0.04 0.97 0.85 3kydA1 VAL 340 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.78 3kydA1 GLU 341 H 0.33 0.32 0.14 -0.55 8.60 8.84 3kydA1 GLU 341 HA 0.15 0.18 0.90 -0.75 4.29 4.77 3kydA1 GLU 341 HB2 0.39 -0.05 0.03 -0.04 2.09 2.42 3kydA1 GLU 341 HB3 0.14 0.04 -0.05 -0.04 1.99 2.08 3kydA1 GLU 341 HG2 0.20 -0.05 -0.33 -0.04 2.34 2.12 3kydA1 GLU 341 HG3 0.15 -0.09 -0.05 -0.04 2.34 2.31 3kydA1 CYS 342 H 0.11 0.19 0.13 -0.55 8.50 8.37 3kydA1 CYS 342 HA 0.17 0.19 1.03 -0.75 4.58 5.22 3kydA1 CYS 342 HB2 0.05 0.11 0.06 -0.04 2.97 3.14 3kydA1 CYS 342 HB3 0.04 -0.06 0.20 -0.04 2.97 3.11 3kydA1 LEU 343 H 0.31 0.24 0.10 -0.55 8.37 8.48 3kydA1 LEU 343 HA -0.02 0.15 0.91 -0.75 4.35 4.64 3kydA1 LEU 343 HB2 0.20 0.05 0.02 -0.04 1.64 1.88 3kydA1 LEU 343 HB3 -0.14 0.05 -0.00 -0.04 1.64 1.51 3kydA1 LEU 343 HG -0.07 0.05 -0.34 -0.04 1.64 1.24 3kydA1 LEU 343 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 3kydA1 LEU 343 HD23 -0.80 0.01 -0.08 -0.04 0.89 -0.01 3kydA1 GLY 344 H -0.08 0.11 -0.04 -0.55 8.43 7.87 3kydA1 GLY 344 HA2 0.01 0.24 0.04 -0.51 4.01 3.79 3kydA1 GLY 344 HA3 0.07 0.16 0.53 -0.51 4.01 4.26 3kydA1 PRO 345 HA -0.02 0.11 0.19 -0.51 4.44 4.21 3kydA1 PRO 345 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.21 3kydA1 PRO 345 HB3 -0.02 0.05 0.00 -0.04 2.02 2.01 3kydA1 PRO 345 HG2 -0.02 0.08 -0.10 -0.04 2.03 1.95 3kydA1 PRO 345 HG3 -0.01 0.07 -0.10 -0.04 2.03 1.95 3kydA1 PRO 345 HD2 0.01 0.06 -0.41 -0.04 3.68 3.30 3kydA1 PRO 345 HD3 0.04 0.16 -0.24 -0.04 3.65 3.57