============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 10 0.840 68.212 90.924 83.100 -99.200 -91.000 PHE 13 1.000 63.033 89.058 87.515 -99.200 -91.000 PHE 27 1.000 51.172 79.518 103.506 -99.200 -91.000 PHE 29 1.000 55.273 68.715 102.693 -99.200 -91.000 TYR 30 0.840 49.936 75.350 107.138 -99.200 -91.000 HIS 38 0.900 37.247 67.478 109.493 -99.200 -91.000 TYR 42 0.840 44.901 76.374 116.732 -99.200 -91.000 PHE 53 1.000 55.789 77.753 105.035 -99.200 -91.000 PHE 68 1.000 61.887 92.563 101.125 -99.200 -91.000 TRP 85 1.040 70.045 104.219 103.595 -99.200 -91.000 TRP6 85 1.020 68.374 102.575 103.887 -99.200 -91.000 TRP 92 1.040 66.201 95.337 100.859 -99.200 -91.000 TRP6 92 1.020 65.185 96.525 102.628 -99.200 -91.000 TYR 96 0.840 57.974 93.076 98.055 -99.200 -91.000 PHE 97 1.000 58.446 92.488 88.872 -99.200 -91.000 PHE 108 1.000 47.838 82.692 86.462 -99.200 -91.000 PHE 116 1.000 40.454 73.974 91.855 -99.200 -91.000 HIS 133 0.900 43.811 83.284 110.945 -99.200 -91.000 HIS 136 0.900 38.440 89.118 107.445 -99.200 -91.000 HIS 137 0.900 46.095 88.910 110.620 -99.200 -91.000 PHE 139 1.000 49.636 99.277 108.810 -99.200 -91.000 PHE 143 1.000 55.325 96.879 112.573 -99.200 -91.000 TRP 158 1.040 73.403 84.034 113.712 -99.200 -91.000 TRP6 158 1.020 75.314 85.327 113.266 -99.200 -91.000 PHE 161 1.000 74.592 83.791 107.618 -99.200 -91.000 PHE 180 1.000 57.552 81.450 109.331 -99.200 -91.000 PHE 185 1.000 54.997 84.440 115.491 -99.200 -91.000 HIS 187 0.900 58.546 85.022 104.254 -99.200 -91.000 PHE 193 1.000 51.037 79.081 96.314 -99.200 -91.000 TYR 203 0.840 37.616 84.134 87.365 -99.200 -91.000 PHE 204 1.000 41.011 80.812 86.636 -99.200 -91.000 PHE 209 1.000 35.695 74.051 95.686 -99.200 -91.000 TRP 210 1.040 31.729 77.649 93.966 -99.200 -91.000 TRP6 210 1.020 32.821 78.507 95.883 -99.200 -91.000 TYR 220 0.840 34.960 80.681 100.760 -99.200 -91.000 PHE 225 1.000 44.777 89.341 92.906 -99.200 -91.000 PHE 228 1.000 48.267 89.521 98.993 -99.200 -91.000 PHE 247 1.000 69.596 88.248 113.174 -99.200 -91.000 TRP 251 1.040 75.583 89.988 112.689 -99.200 -91.000 TRP6 251 1.020 75.042 89.195 110.533 -99.200 -91.000 TYR 252 0.840 77.242 98.550 113.377 -99.200 -91.000 TRP 253 1.040 73.689 98.853 118.427 -99.200 -91.000 TRP6 253 1.020 75.198 100.523 119.139 -99.200 -91.000 TYR 256 0.840 80.620 100.287 118.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klyA1 GLY 22 HA2 0.01 0.08 0.18 -0.51 4.01 3.76 3klyA1 GLY 22 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 3klyA1 GLU 23 H 0.01 0.20 0.11 -0.55 8.60 8.38 3klyA1 GLY 24 H 0.02 0.14 -0.45 -0.55 8.43 7.59 3klyA1 GLY 24 HA2 0.04 0.12 0.61 -0.51 4.01 4.27 3klyA1 GLY 24 HA3 0.03 0.13 0.25 -0.51 4.01 3.91 3klyA1 LYS 25 H 0.02 0.37 -0.16 -0.55 8.42 8.10 3klyA1 LYS 25 HA 0.04 0.05 0.42 -0.75 4.32 4.08 3klyA1 LYS 25 HB2 0.02 0.16 0.14 -0.04 1.87 2.14 3klyA1 LYS 25 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 3klyA1 LYS 25 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 3klyA1 LYS 25 HG3 0.02 0.08 0.06 -0.04 1.46 1.57 3klyA1 LYS 25 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3klyA1 LYS 25 HD3 0.02 -0.07 0.05 -0.04 1.68 1.64 3klyA1 LYS 25 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 3klyA1 LYS 25 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 3klyA1 ALA 26 H 0.03 0.15 -0.39 -0.55 8.40 7.64 3klyA1 ALA 26 HA 0.04 0.08 0.43 -0.75 4.34 4.13 3klyA1 ALA 26 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 3klyA1 LYS 27 H 0.06 0.18 -0.35 -0.55 8.42 7.76 3klyA1 LYS 27 HA 0.08 0.03 0.45 -0.75 4.32 4.13 3klyA1 LYS 27 HB2 0.08 0.01 0.15 -0.04 1.87 2.07 3klyA1 LYS 27 HB3 0.08 0.14 0.30 -0.04 1.79 2.27 3klyA1 LYS 27 HG2 0.23 0.01 -0.27 -0.04 1.46 1.38 3klyA1 LYS 27 HG3 0.29 -0.03 -0.01 -0.04 1.46 1.67 3klyA1 LYS 27 HD2 0.13 0.00 -0.02 -0.04 1.69 1.76 3klyA1 LYS 27 HD3 0.11 -0.00 0.01 -0.04 1.68 1.76 3klyA1 LYS 27 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 3klyA1 LYS 27 HE3 0.05 -0.05 0.11 -0.04 2.99 3.06 3klyA1 LYS 28 H 0.09 0.71 0.01 -0.55 8.42 8.68 3klyA1 LYS 28 HA 0.18 0.01 0.48 -0.75 4.32 4.24 3klyA1 LYS 28 HB2 0.06 0.09 0.19 -0.04 1.87 2.16 3klyA1 LYS 28 HB3 0.07 -0.01 -0.00 -0.04 1.79 1.80 3klyA1 LYS 28 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 3klyA1 LYS 28 HG3 0.03 0.03 -0.01 -0.04 1.46 1.47 3klyA1 LYS 28 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 3klyA1 LYS 28 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 3klyA1 LYS 28 HE2 0.03 0.02 0.00 -0.04 2.99 3.01 3klyA1 LYS 28 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 3klyA1 ALA 29 H 0.08 0.66 -0.12 -0.55 8.40 8.46 3klyA1 ALA 29 HA 0.08 -0.00 0.37 -0.75 4.34 4.03 3klyA1 ALA 29 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 3klyA1 ALA 30 H 0.10 0.35 -0.62 -0.55 8.40 7.69 3klyA1 ALA 30 HA 0.08 0.05 0.63 -0.75 4.34 4.35 3klyA1 ALA 30 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 3klyA1 TYR 31 H 0.24 0.43 -0.01 -0.55 8.29 8.40 3klyA1 TYR 31 HA 0.15 0.05 0.58 -0.75 4.56 4.59 3klyA1 TYR 31 HB2 0.06 0.09 0.27 -0.04 3.06 3.45 3klyA1 TYR 31 HB3 0.09 -0.03 -0.00 -0.04 2.98 3.00 3klyA1 TYR 31 HD2 0.08 0.07 -0.02 -0.04 7.15 7.24 3klyA1 TYR 31 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 3klyA1 LYS 32 H 0.19 0.68 0.07 -0.55 8.42 8.81 3klyA1 LYS 32 HA 0.13 0.03 0.46 -0.75 4.32 4.18 3klyA1 LYS 32 HB2 0.10 0.00 0.09 -0.04 1.87 2.01 3klyA1 LYS 32 HB3 0.10 0.08 0.08 -0.04 1.79 2.01 3klyA1 LYS 32 HG2 0.08 0.00 -0.28 -0.04 1.46 1.22 3klyA1 LYS 32 HG3 0.07 -0.02 0.02 -0.04 1.46 1.49 3klyA1 LYS 32 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3klyA1 LYS 32 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 3klyA1 LYS 32 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 3klyA1 LYS 32 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3klyA1 SER 33 H 0.14 0.28 -0.52 -0.55 8.46 7.81 3klyA1 SER 33 HA 0.11 0.04 0.35 -0.75 4.49 4.23 3klyA1 SER 33 HB2 0.11 0.13 0.14 -0.04 3.95 4.29 3klyA1 SER 33 HB3 0.13 0.12 0.13 -0.04 3.93 4.27 3klyA1 PHE 34 H 0.25 0.35 -0.34 -0.55 8.34 8.05 3klyA1 PHE 34 HA 0.06 0.05 0.48 -0.75 4.62 4.46 3klyA1 PHE 34 HB2 -0.01 0.08 0.18 -0.04 3.15 3.36 3klyA1 PHE 34 HB3 0.04 0.14 0.24 -0.04 3.06 3.44 3klyA1 PHE 34 HD2 0.09 0.08 0.05 -0.04 7.28 7.46 3klyA1 PHE 34 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.18 3klyA1 PHE 34 HZ -0.10 -0.00 -0.02 -0.04 7.32 7.16 3klyA1 LEU 35 H 0.16 0.53 -0.11 -0.55 8.37 8.41 3klyA1 LEU 35 HA -0.14 0.02 0.52 -0.75 4.35 3.99 3klyA1 LEU 35 HB2 0.08 0.12 0.19 -0.04 1.64 1.98 3klyA1 LEU 35 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 3klyA1 LEU 35 HG 0.23 0.11 0.06 -0.04 1.64 2.00 3klyA1 LEU 35 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 3klyA1 LEU 35 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 3klyA1 LEU 36 H 0.04 0.63 -0.02 -0.55 8.37 8.47 3klyA1 LEU 36 HA 0.00 0.05 0.49 -0.75 4.35 4.15 3klyA1 LEU 36 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 3klyA1 LEU 36 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 3klyA1 LEU 36 HG 0.05 0.06 0.09 -0.04 1.64 1.80 3klyA1 LEU 36 HD13 0.05 0.02 -0.04 -0.04 0.93 0.93 3klyA1 LEU 36 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 3klyA1 ALA 37 H -0.02 0.32 -0.54 -0.55 8.40 7.61 3klyA1 ALA 37 HA 0.02 0.23 0.71 -0.75 4.34 4.55 3klyA1 ALA 37 HB3 0.03 0.05 0.18 -0.04 1.41 1.62 3klyA1 ILE 38 H -0.24 0.51 -0.00 -0.55 8.25 7.97 3klyA1 ILE 38 HA -0.19 0.22 0.65 -0.75 4.18 4.10 3klyA1 ILE 38 HB -0.22 0.14 0.26 -0.04 1.89 2.03 3klyA1 ILE 38 HG12 -0.47 -0.06 0.14 -0.04 1.49 1.05 3klyA1 ILE 38 HG13 -0.86 0.23 0.20 -0.04 1.21 0.73 3klyA1 ILE 38 HG23 -0.12 -0.03 -0.13 -0.04 0.93 0.62 3klyA1 ILE 38 HD13 -0.43 -0.02 -0.00 -0.04 0.88 0.38 3klyA1 SER 39 H -0.08 0.62 -0.09 -0.55 8.46 8.36 3klyA1 SER 39 HA -0.05 0.01 0.37 -0.75 4.49 4.07 3klyA1 SER 39 HB2 -0.03 0.11 0.13 -0.04 3.95 4.12 3klyA1 SER 39 HB3 -0.02 0.11 0.13 -0.04 3.93 4.11 3klyA1 ALA 40 H -0.02 0.45 -0.30 -0.55 8.40 7.99 3klyA1 ALA 40 HA -0.01 0.00 0.35 -0.75 4.34 3.93 3klyA1 ALA 40 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 3klyA1 GLY 41 H -0.03 0.48 -0.37 -0.55 8.43 7.95 3klyA1 GLY 41 HA2 0.02 -0.07 0.45 -0.51 4.01 3.89 3klyA1 GLY 41 HA3 -0.02 0.19 0.42 -0.51 4.01 4.09 3klyA1 ILE 42 H -0.04 0.57 -0.13 -0.55 8.25 8.10 3klyA1 ILE 42 HA -0.07 0.06 0.46 -0.75 4.18 3.88 3klyA1 ILE 42 HB -0.05 0.15 0.16 -0.04 1.89 2.12 3klyA1 ILE 42 HG12 -0.03 -0.03 0.06 -0.04 1.49 1.45 3klyA1 ILE 42 HG13 -0.04 -0.01 0.07 -0.04 1.21 1.20 3klyA1 ILE 42 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.69 3klyA1 ILE 42 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 3klyA1 GLN 43 H -0.06 0.53 -0.13 -0.55 8.47 8.28 3klyA1 GLN 43 HA -0.10 0.02 0.35 -0.75 4.36 3.88 3klyA1 GLN 43 HB2 -0.05 0.05 0.11 -0.04 2.15 2.22 3klyA1 GLN 43 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 3klyA1 GLN 43 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.24 3klyA1 GLN 43 HG3 -0.05 0.14 0.04 -0.04 2.39 2.47 3klyA1 GLN 43 HE21 -0.02 0.04 -0.13 -0.04 6.97 6.83 3klyA1 GLN 43 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 3klyA1 ILE 44 H -0.06 0.54 -0.18 -0.55 8.25 8.01 3klyA1 ILE 44 HA -0.20 0.01 0.55 -0.75 4.18 3.79 3klyA1 ILE 44 HB 0.02 0.12 0.05 -0.04 1.89 2.04 3klyA1 ILE 44 HG12 -0.03 0.20 0.03 -0.04 1.49 1.65 3klyA1 ILE 44 HG13 -0.01 -0.11 -0.04 -0.04 1.21 1.01 3klyA1 ILE 44 HG23 0.05 -0.04 -0.07 -0.04 0.93 0.83 3klyA1 ILE 44 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 3klyA1 GLY 45 H -0.11 0.52 -0.22 -0.55 8.43 8.08 3klyA1 GLY 45 HA2 -0.26 -0.02 0.54 -0.51 4.01 3.76 3klyA1 GLY 45 HA3 -0.49 0.13 0.35 -0.51 4.01 3.49 3klyA1 ILE 46 H -0.24 0.68 -0.10 -0.55 8.25 8.04 3klyA1 ILE 46 HA -0.21 -0.02 0.44 -0.75 4.18 3.64 3klyA1 ILE 46 HB -0.15 0.18 0.16 -0.04 1.89 2.03 3klyA1 ILE 46 HG12 -0.13 -0.05 0.02 -0.04 1.49 1.29 3klyA1 ILE 46 HG13 -0.16 0.12 0.05 -0.04 1.21 1.17 3klyA1 ILE 46 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3klyA1 ILE 46 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 3klyA1 ALA 47 H -0.29 0.34 -0.36 -0.55 8.40 7.54 3klyA1 ALA 47 HA -0.20 0.03 0.45 -0.75 4.34 3.87 3klyA1 ALA 47 HB3 -1.14 0.04 0.24 -0.04 1.41 0.50 3klyA1 PHE 48 H -0.10 0.39 -0.13 -0.55 8.34 7.95 3klyA1 PHE 48 HA 0.29 0.06 0.59 -0.75 4.62 4.80 3klyA1 PHE 48 HB2 0.19 0.07 0.19 -0.04 3.15 3.56 3klyA1 PHE 48 HB3 0.38 0.01 -0.05 -0.04 3.06 3.36 3klyA1 PHE 48 HD2 0.26 -0.02 0.04 -0.04 7.28 7.53 3klyA1 PHE 48 HE2 -0.13 -0.02 -0.11 -0.04 7.38 7.07 3klyA1 PHE 48 HZ -0.11 0.07 -0.07 -0.04 7.32 7.17 3klyA1 VAL 49 H -0.01 0.58 -0.06 -0.55 8.24 8.20 3klyA1 VAL 49 HA 0.24 0.02 0.54 -0.75 4.13 4.16 3klyA1 VAL 49 HB -0.04 0.14 0.15 -0.04 2.12 2.33 3klyA1 VAL 49 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 3klyA1 VAL 49 HG23 -0.10 0.04 -0.02 -0.04 0.95 0.83 3klyA1 PHE 50 H 0.19 0.52 -0.22 -0.55 8.34 8.28 3klyA1 PHE 50 HA 0.01 -0.01 0.34 -0.75 4.62 4.20 3klyA1 PHE 50 HB2 -0.07 0.10 0.11 -0.04 3.15 3.25 3klyA1 PHE 50 HB3 -0.04 0.13 0.06 -0.04 3.06 3.17 3klyA1 PHE 50 HD2 -0.05 -0.01 0.06 -0.04 7.28 7.24 3klyA1 PHE 50 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.32 3klyA1 PHE 50 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.23 3klyA1 TYR 51 H 0.30 0.55 -0.10 -0.55 8.29 8.48 3klyA1 TYR 51 HA -0.05 0.01 0.44 -0.75 4.56 4.20 3klyA1 TYR 51 HB2 0.17 0.05 0.12 -0.04 3.06 3.37 3klyA1 TYR 51 HB3 0.32 0.03 0.17 -0.04 2.98 3.46 3klyA1 TYR 51 HD2 0.11 0.09 -0.33 -0.04 7.15 6.98 3klyA1 TYR 51 HE2 -0.00 0.02 -0.14 -0.04 6.85 6.69 3klyA1 THR 52 H 0.42 0.57 -0.28 -0.55 8.28 8.44 3klyA1 THR 52 HA 0.22 0.01 0.36 -0.75 4.39 4.22 3klyA1 THR 52 HB 0.22 0.08 0.11 -0.04 4.32 4.70 3klyA1 THR 52 HG23 0.14 -0.04 -0.12 -0.04 1.22 1.15 3klyA1 VAL 53 H 0.16 0.54 -0.12 -0.55 8.24 8.27 3klyA1 VAL 53 HA 0.07 -0.03 0.43 -0.75 4.13 3.84 3klyA1 VAL 53 HB 0.19 0.12 0.19 -0.04 2.12 2.58 3klyA1 VAL 53 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.84 3klyA1 VAL 53 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 3klyA1 VAL 54 H 0.03 0.58 -0.11 -0.55 8.24 8.18 3klyA1 VAL 54 HA -0.03 -0.01 0.24 -0.75 4.13 3.57 3klyA1 VAL 54 HB -0.23 0.10 0.11 -0.04 2.12 2.07 3klyA1 VAL 54 HG13 -0.20 -0.00 -0.27 -0.04 0.97 0.45 3klyA1 VAL 54 HG23 -0.12 -0.01 0.02 -0.04 0.95 0.80 3klyA1 THR 55 H -0.18 0.43 -0.27 -0.55 8.28 7.71 3klyA1 THR 55 HA -0.15 0.10 0.69 -0.75 4.39 4.27 3klyA1 THR 55 HB -0.17 -0.11 0.09 -0.04 4.32 4.10 3klyA1 THR 55 HG23 -0.59 0.01 -0.03 -0.04 1.22 0.57 3klyA1 THR 56 H -0.02 0.50 -0.32 -0.55 8.28 7.89 3klyA1 THR 56 HA 0.03 -0.04 0.58 -0.75 4.39 4.21 3klyA1 THR 56 HB 0.02 0.13 0.14 -0.04 4.32 4.57 3klyA1 THR 56 HG23 0.05 -0.04 -0.26 -0.04 1.22 0.93 3klyA1 GLY 57 H 0.09 0.12 0.18 -0.55 8.43 8.28 3klyA1 GLY 57 HA2 0.24 -0.02 0.35 -0.51 4.01 4.07 3klyA1 GLY 57 HA3 0.05 0.12 0.44 -0.51 4.01 4.12 3klyA1 ALA 58 H 0.01 0.28 -0.17 -0.55 8.40 7.98 3klyA1 ALA 58 HA -0.18 0.14 0.53 -0.75 4.34 4.08 3klyA1 ALA 58 HB3 -0.08 0.06 0.01 -0.04 1.41 1.36 3klyA1 HIS 59 H -0.24 0.11 -0.42 -0.55 8.41 7.31 3klyA1 HIS 59 HA 0.01 0.09 0.30 -0.75 4.63 4.27 3klyA1 HIS 59 HB2 0.01 0.04 -0.04 -0.04 3.26 3.23 3klyA1 HIS 59 HB3 0.01 0.01 0.07 -0.04 3.20 3.24 3klyA1 HIS 59 HD2 0.00 0.01 -0.06 -0.04 6.97 6.89 3klyA1 HIS 59 HE1 -0.00 0.01 0.05 -0.04 7.75 7.76 3klyA1 ASP 60 H -0.39 0.08 -0.23 -0.55 8.40 7.32 3klyA1 ASP 60 HA 0.02 0.18 0.69 -0.75 4.63 4.76 3klyA1 ASP 60 HB2 -0.12 0.01 0.02 -0.04 2.71 2.58 3klyA1 ASP 60 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 3klyA1 MET 61 H -0.10 0.26 -0.32 -0.55 8.47 7.76 3klyA1 MET 61 HA -0.04 0.09 0.66 -0.75 4.52 4.48 3klyA1 MET 61 HB2 -0.08 0.14 0.08 -0.04 2.15 2.25 3klyA1 MET 61 HB3 -0.06 -0.02 0.02 -0.04 2.03 1.94 3klyA1 MET 61 HG2 -0.06 -0.01 -0.01 -0.04 2.63 2.51 3klyA1 MET 61 HG3 -0.10 -0.03 -0.01 -0.04 2.56 2.38 3klyA1 MET 61 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.96 3klyA1 PRO 62 HA 0.04 0.09 0.50 -0.51 4.44 4.55 3klyA1 PRO 62 HB2 0.00 -0.20 0.08 -0.04 2.28 2.12 3klyA1 PRO 62 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3klyA1 PRO 62 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3klyA1 PRO 62 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 3klyA1 PRO 62 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 3klyA1 PRO 62 HD3 -0.02 0.21 0.23 -0.04 3.65 4.02 3klyA1 TYR 63 H 0.15 0.16 0.20 -0.55 8.29 8.25 3klyA1 TYR 63 HA -0.02 0.15 0.43 -0.75 4.56 4.38 3klyA1 TYR 63 HB2 -0.01 0.08 0.17 -0.04 3.06 3.26 3klyA1 TYR 63 HB3 -0.01 -0.08 0.18 -0.04 2.98 3.02 3klyA1 TYR 63 HD2 -0.01 -0.03 -0.07 -0.04 7.15 7.00 3klyA1 TYR 63 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.79 3klyA1 GLY 64 H 0.15 0.08 -0.10 -0.55 8.43 8.02 3klyA1 GLY 64 HA2 -0.03 0.14 0.30 -0.51 4.01 3.90 3klyA1 GLY 64 HA3 0.06 0.05 0.27 -0.51 4.01 3.87 3klyA1 VAL 65 H -0.02 0.05 -0.25 -0.55 8.24 7.47 3klyA1 VAL 65 HA -0.06 0.04 0.49 -0.75 4.13 3.85 3klyA1 VAL 65 HB -0.04 0.11 0.09 -0.04 2.12 2.24 3klyA1 VAL 65 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 3klyA1 VAL 65 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 3klyA1 THR 66 H -0.10 0.57 -0.15 -0.55 8.28 8.05 3klyA1 THR 66 HA -0.14 0.02 0.43 -0.75 4.39 3.95 3klyA1 THR 66 HB -0.20 0.12 0.13 -0.04 4.32 4.33 3klyA1 THR 66 HG23 -0.15 -0.01 -0.06 -0.04 1.22 0.96 3klyA1 LYS 67 H -0.26 0.51 -0.09 -0.55 8.42 8.03 3klyA1 LYS 67 HA -0.14 0.03 0.40 -0.75 4.32 3.85 3klyA1 LYS 67 HB2 -0.23 0.03 0.17 -0.04 1.87 1.79 3klyA1 LYS 67 HB3 -0.16 0.02 0.15 -0.04 1.79 1.76 3klyA1 LYS 67 HG2 -0.65 0.05 0.10 -0.04 1.46 0.92 3klyA1 LYS 67 HG3 -0.82 -0.02 0.03 -0.04 1.46 0.61 3klyA1 LYS 67 HD2 -0.11 0.10 0.05 -0.04 1.69 1.69 3klyA1 LYS 67 HD3 -0.10 -0.07 -0.01 -0.04 1.68 1.47 3klyA1 LYS 67 HE2 -0.48 -0.02 -0.01 -0.04 2.99 2.43 3klyA1 LYS 67 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 3klyA1 LEU 68 H -0.12 0.50 -0.21 -0.55 8.37 8.00 3klyA1 LEU 68 HA -0.10 0.04 0.49 -0.75 4.35 4.03 3klyA1 LEU 68 HB2 -0.07 0.02 0.11 -0.04 1.64 1.66 3klyA1 LEU 68 HB3 -0.08 0.11 0.20 -0.04 1.64 1.83 3klyA1 LEU 68 HG -0.07 -0.02 -0.26 -0.04 1.64 1.25 3klyA1 LEU 68 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 3klyA1 LEU 68 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 3klyA1 LEU 69 H -0.12 0.61 -0.07 -0.55 8.37 8.24 3klyA1 LEU 69 HA -0.12 -0.03 0.40 -0.75 4.35 3.85 3klyA1 LEU 69 HB2 -0.15 0.16 0.17 -0.04 1.64 1.78 3klyA1 LEU 69 HB3 -0.15 -0.02 -0.04 -0.04 1.64 1.39 3klyA1 LEU 69 HG -0.09 0.03 0.06 -0.04 1.64 1.60 3klyA1 LEU 69 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.76 3klyA1 LEU 69 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 3klyA1 GLY 70 H -0.23 0.62 -0.12 -0.55 8.43 8.16 3klyA1 GLY 70 HA2 -0.35 -0.00 0.46 -0.51 4.01 3.61 3klyA1 GLY 70 HA3 -0.55 0.11 0.27 -0.51 4.01 3.33 3klyA1 GLY 71 H -0.08 0.57 -0.25 -0.55 8.43 8.12 3klyA1 GLY 71 HA2 -0.12 -0.04 0.37 -0.51 4.01 3.71 3klyA1 GLY 71 HA3 -0.13 0.14 0.41 -0.51 4.01 3.92 3klyA1 LEU 72 H -0.11 0.66 -0.06 -0.55 8.37 8.32 3klyA1 LEU 72 HA -0.07 0.00 0.47 -0.75 4.35 4.00 3klyA1 LEU 72 HB2 -0.11 0.14 0.17 -0.04 1.64 1.79 3klyA1 LEU 72 HB3 -0.08 -0.07 0.00 -0.04 1.64 1.46 3klyA1 LEU 72 HG -0.08 0.12 0.05 -0.04 1.64 1.70 3klyA1 LEU 72 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3klyA1 LEU 72 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 3klyA1 ALA 73 H -0.23 0.59 -0.14 -0.55 8.40 8.08 3klyA1 ALA 73 HA -0.44 -0.00 0.45 -0.75 4.34 3.59 3klyA1 ALA 73 HB3 -1.16 0.02 0.05 -0.04 1.41 0.28 3klyA1 PHE 74 H -0.00 0.57 -0.26 -0.55 8.34 8.09 3klyA1 PHE 74 HA -0.10 0.01 0.35 -0.75 4.62 4.12 3klyA1 PHE 74 HB2 -0.13 0.18 0.11 -0.04 3.15 3.27 3klyA1 PHE 74 HB3 -0.26 0.13 0.05 -0.04 3.06 2.94 3klyA1 PHE 74 HD2 -0.36 0.04 -0.15 -0.04 7.28 6.77 3klyA1 PHE 74 HE2 -0.87 -0.05 -0.05 -0.04 7.38 6.38 3klyA1 PHE 74 HZ -0.24 -0.09 0.00 -0.04 7.32 6.95 3klyA1 SER 75 H -0.01 0.45 -0.63 -0.55 8.46 7.73 3klyA1 SER 75 HA 0.06 -0.06 0.24 -0.75 4.49 3.98 3klyA1 SER 75 HB2 0.01 -0.10 0.04 -0.04 3.95 3.85 3klyA1 SER 75 HB3 -0.01 0.10 0.16 -0.04 3.93 4.13 3klyA1 LEU 76 H 0.01 0.58 -0.37 -0.55 8.37 8.05 3klyA1 LEU 76 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 3klyA1 LEU 76 HB2 0.18 0.04 0.12 -0.04 1.64 1.94 3klyA1 LEU 76 HB3 0.11 0.09 0.09 -0.04 1.64 1.88 3klyA1 LEU 76 HG -0.04 -0.02 -0.31 -0.04 1.64 1.23 3klyA1 LEU 76 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 3klyA1 LEU 76 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 3klyA1 GLY 77 H -0.21 0.54 -0.16 -0.55 8.43 8.06 3klyA1 GLY 77 HA2 -0.14 0.12 0.27 -0.51 4.01 3.74 3klyA1 GLY 77 HA3 -0.27 0.04 0.32 -0.51 4.01 3.59 3klyA1 LEU 78 H -0.01 0.27 -0.08 -0.55 8.37 8.01 3klyA1 LEU 78 HA 0.01 0.00 0.47 -0.75 4.35 4.08 3klyA1 LEU 78 HB2 0.09 -0.02 0.09 -0.04 1.64 1.77 3klyA1 LEU 78 HB3 0.05 0.11 0.02 -0.04 1.64 1.78 3klyA1 LEU 78 HG 0.03 0.01 -0.05 -0.04 1.64 1.59 3klyA1 LEU 78 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 3klyA1 LEU 78 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 3klyA1 ILE 79 H -0.00 0.53 -0.20 -0.55 8.25 8.02 3klyA1 ILE 79 HA 0.00 0.02 0.40 -0.75 4.18 3.85 3klyA1 ILE 79 HB -0.00 0.14 0.14 -0.04 1.89 2.12 3klyA1 ILE 79 HG12 0.00 -0.05 -0.00 -0.04 1.49 1.39 3klyA1 ILE 79 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 3klyA1 ILE 79 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 3klyA1 ILE 79 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 3klyA1 LEU 80 H -0.02 0.54 -0.22 -0.55 8.37 8.12 3klyA1 LEU 80 HA -0.02 0.02 0.40 -0.75 4.35 3.99 3klyA1 LEU 80 HB2 -0.05 0.19 0.18 -0.04 1.64 1.92 3klyA1 LEU 80 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.47 3klyA1 LEU 80 HG -0.04 0.10 0.03 -0.04 1.64 1.69 3klyA1 LEU 80 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 3klyA1 LEU 80 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 3klyA1 VAL 81 H -0.01 0.48 -0.08 -0.55 8.24 8.08 3klyA1 VAL 81 HA 0.01 -0.05 0.35 -0.75 4.13 3.68 3klyA1 VAL 81 HB 0.01 0.07 0.16 -0.04 2.12 2.32 3klyA1 VAL 81 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 3klyA1 VAL 81 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 3klyA1 VAL 82 H 0.02 0.64 -0.12 -0.55 8.24 8.22 3klyA1 VAL 82 HA 0.05 0.04 0.38 -0.75 4.13 3.84 3klyA1 VAL 82 HB 0.02 0.05 0.11 -0.04 2.12 2.26 3klyA1 VAL 82 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3klyA1 VAL 82 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3klyA1 ILE 83 H 0.01 0.51 -0.12 -0.55 8.25 8.10 3klyA1 ILE 83 HA 0.02 0.06 0.38 -0.75 4.18 3.88 3klyA1 ILE 83 HB 0.00 0.12 0.14 -0.04 1.89 2.11 3klyA1 ILE 83 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 3klyA1 ILE 83 HG13 0.01 0.03 0.07 -0.04 1.21 1.28 3klyA1 ILE 83 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 3klyA1 ILE 83 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 3klyA1 THR 84 H 0.01 0.55 -0.14 -0.55 8.28 8.15 3klyA1 THR 84 HA 0.01 0.15 0.74 -0.75 4.39 4.53 3klyA1 THR 84 HB -0.00 -0.07 0.12 -0.04 4.32 4.33 3klyA1 THR 84 HG23 -0.01 0.00 0.01 -0.04 1.22 1.19 3klyA1 GLY 85 H 0.03 0.33 -0.36 -0.55 8.43 7.88 3klyA1 GLY 85 HA2 0.04 0.05 0.28 -0.51 4.01 3.86 3klyA1 GLY 85 HA3 0.03 0.02 0.40 -0.51 4.01 3.96 3klyA1 GLY 86 H 0.02 0.25 -0.01 -0.55 8.43 8.15 3klyA1 GLY 86 HA2 0.03 0.05 0.44 -0.51 4.01 4.02 3klyA1 GLY 86 HA3 0.02 -0.09 0.28 -0.51 4.01 3.71 3klyA1 GLU 87 H 0.04 0.39 -0.09 -0.55 8.60 8.39 3klyA1 GLU 87 HA 0.08 0.17 0.84 -0.75 4.29 4.62 3klyA1 GLU 87 HB2 0.08 -0.02 -0.04 -0.04 2.09 2.07 3klyA1 GLU 87 HB3 0.11 -0.05 -0.08 -0.04 1.99 1.93 3klyA1 GLU 87 HG2 0.08 0.09 -0.13 -0.04 2.34 2.35 3klyA1 GLU 87 HG3 0.07 0.03 -0.09 -0.04 2.34 2.32 3klyA1 LEU 88 H 0.08 0.30 -0.08 -0.55 8.37 8.13 3klyA1 LEU 88 HA 0.12 0.13 0.74 -0.75 4.35 4.58 3klyA1 LEU 88 HB2 0.07 0.03 -0.05 -0.04 1.64 1.65 3klyA1 LEU 88 HB3 0.09 0.32 0.12 -0.04 1.64 2.13 3klyA1 LEU 88 HG 0.23 -0.25 -0.16 -0.04 1.64 1.41 3klyA1 LEU 88 HD13 0.17 -0.00 -0.02 -0.04 0.93 1.03 3klyA1 LEU 88 HD23 0.07 0.03 -0.03 -0.04 0.89 0.93 3klyA1 PHE 89 H 0.24 0.16 0.08 -0.55 8.34 8.26 3klyA1 PHE 89 HA -0.02 0.08 0.07 -0.75 4.62 4.00 3klyA1 PHE 89 HB2 0.07 0.06 0.01 -0.04 3.15 3.24 3klyA1 PHE 89 HB3 0.01 -0.13 0.09 -0.04 3.06 2.99 3klyA1 PHE 89 HD2 -0.09 -0.05 -0.05 -0.04 7.28 7.05 3klyA1 PHE 89 HE2 -0.48 -0.01 -0.01 -0.04 7.38 6.84 3klyA1 PHE 89 HZ -0.80 -0.01 -0.02 -0.04 7.32 6.44 3klyA1 THR 90 H 0.09 -0.04 -0.18 -0.55 8.28 7.60 3klyA1 THR 90 HA -0.37 0.11 0.37 -0.75 4.39 3.74 3klyA1 THR 90 HB -0.12 0.06 -0.01 -0.04 4.32 4.21 3klyA1 THR 90 HG23 -0.38 -0.02 0.05 -0.04 1.22 0.83 3klyA1 SER 91 H 0.02 0.21 -0.14 -0.55 8.46 8.00 3klyA1 SER 91 HA -0.00 -0.02 0.52 -0.75 4.49 4.23 3klyA1 SER 91 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 3klyA1 SER 91 HB3 -0.08 0.10 -0.32 -0.04 3.93 3.59 3klyA1 SER 92 H 0.11 0.20 0.03 -0.55 8.46 8.25 3klyA1 SER 92 HA 0.09 0.08 0.32 -0.75 4.49 4.23 3klyA1 SER 92 HB2 0.26 0.07 0.05 -0.04 3.95 4.29 3klyA1 SER 92 HB3 0.23 0.06 0.09 -0.04 3.93 4.27 3klyA1 VAL 93 H 0.02 0.25 -0.36 -0.55 8.24 7.60 3klyA1 VAL 93 HA 0.14 0.05 0.56 -0.75 4.13 4.12 3klyA1 VAL 93 HB -0.15 0.32 0.00 -0.04 2.12 2.25 3klyA1 VAL 93 HG13 0.07 -0.04 0.02 -0.04 0.97 0.98 3klyA1 VAL 93 HG23 0.12 -0.02 -0.28 -0.04 0.95 0.73 3klyA1 LEU 94 H 0.15 0.55 -0.74 -0.55 8.37 7.78 3klyA1 LEU 94 HA 0.25 0.18 0.72 -0.75 4.35 4.74 3klyA1 LEU 94 HB2 0.16 -0.03 0.14 -0.04 1.64 1.87 3klyA1 LEU 94 HB3 0.04 0.19 0.02 -0.04 1.64 1.85 3klyA1 LEU 94 HG 0.31 -0.06 0.12 -0.04 1.64 1.97 3klyA1 LEU 94 HD13 0.17 0.03 0.07 -0.04 0.93 1.16 3klyA1 LEU 94 HD23 0.24 0.04 -0.04 -0.04 0.89 1.09 3klyA1 ILE 95 H 0.27 0.17 -0.26 -0.55 8.25 7.88 3klyA1 ILE 95 HA 0.05 0.13 0.41 -0.75 4.18 4.01 3klyA1 ILE 95 HB -0.01 -0.04 0.15 -0.04 1.89 1.95 3klyA1 ILE 95 HG12 0.19 -0.05 0.04 -0.04 1.49 1.62 3klyA1 ILE 95 HG13 0.09 0.01 0.03 -0.04 1.21 1.30 3klyA1 ILE 95 HG23 -0.04 -0.00 0.09 -0.04 0.93 0.94 3klyA1 ILE 95 HD13 0.13 0.01 -0.02 -0.04 0.88 0.96 3klyA1 LEU 96 H 0.04 0.58 -0.56 -0.55 8.37 7.88 3klyA1 LEU 96 HA -0.37 0.23 0.77 -0.75 4.35 4.22 3klyA1 LEU 96 HB2 -0.07 -0.06 -0.08 -0.04 1.64 1.39 3klyA1 LEU 96 HB3 0.02 0.07 0.05 -0.04 1.64 1.74 3klyA1 LEU 96 HG -0.13 0.02 0.11 -0.04 1.64 1.60 3klyA1 LEU 96 HD13 -0.75 -0.02 0.00 -0.04 0.93 0.13 3klyA1 LEU 96 HD23 0.17 -0.00 0.01 -0.04 0.89 1.02 3klyA1 VAL 97 H -0.18 0.17 -0.34 -0.55 8.24 7.33 3klyA1 VAL 97 HA -0.24 0.23 0.94 -0.75 4.13 4.31 3klyA1 VAL 97 HB -0.11 0.04 -0.22 -0.04 2.12 1.79 3klyA1 VAL 97 HG13 -0.22 -0.01 -0.06 -0.04 0.97 0.65 3klyA1 VAL 97 HG23 -0.35 0.01 -0.05 -0.04 0.95 0.52 3klyA1 ALA 98 H -0.16 0.17 0.08 -0.55 8.40 7.93 3klyA1 ALA 98 HA -0.17 0.12 0.17 -0.75 4.34 3.71 3klyA1 ALA 98 HB3 -0.14 0.03 0.02 -0.04 1.41 1.27 3klyA1 LYS 99 H -0.24 -0.02 -0.10 -0.55 8.42 7.51 3klyA1 LYS 99 HA -0.42 -0.08 0.34 -0.75 4.32 3.40 3klyA1 LYS 99 HB2 -0.78 0.03 0.24 -0.04 1.87 1.31 3klyA1 LYS 99 HB3 -0.43 0.08 -0.65 -0.04 1.79 0.75 3klyA1 LYS 99 HG2 -0.53 0.07 -0.10 -0.04 1.46 0.85 3klyA1 LYS 99 HG3 -0.33 0.04 -0.26 -0.04 1.46 0.87 3klyA1 LYS 99 HD2 -0.61 -0.13 -0.17 -0.04 1.69 0.74 3klyA1 LYS 99 HD3 -1.93 -0.07 -0.11 -0.04 1.68 -0.48 3klyA1 LYS 99 HE2 0.25 0.04 -0.13 -0.04 2.99 3.11 3klyA1 LYS 99 HE3 -0.11 0.04 -0.35 -0.04 2.99 2.53 3klyA1 ALA 100 H -0.31 0.26 -0.08 -0.55 8.40 7.73 3klyA1 ALA 100 HA -0.15 0.16 0.49 -0.75 4.34 4.08 3klyA1 ALA 100 HB3 -0.26 0.04 0.06 -0.04 1.41 1.21 3klyA1 SER 101 H -0.17 -0.33 -0.51 -0.55 8.46 6.90 3klyA1 SER 101 HA -0.07 0.29 0.93 -0.75 4.49 4.89 3klyA1 SER 101 HB2 -0.07 0.05 0.04 -0.04 3.95 3.92 3klyA1 SER 101 HB3 -0.10 -0.10 0.27 -0.04 3.93 3.96 3klyA1 GLY 102 H -0.08 0.05 0.05 -0.55 8.43 7.90 3klyA1 GLY 102 HA2 -0.13 -0.16 0.37 -0.51 4.01 3.58 3klyA1 GLY 102 HA3 -0.14 -0.05 0.21 -0.51 4.01 3.51 3klyA1 LYS 103 H -0.06 0.27 0.10 -0.55 8.42 8.17 3klyA1 LYS 103 HA -0.09 -0.14 0.48 -0.75 4.32 3.82 3klyA1 LYS 103 HB2 -0.05 0.10 0.02 -0.04 1.87 1.89 3klyA1 LYS 103 HB3 -0.05 0.06 0.06 -0.04 1.79 1.82 3klyA1 LYS 103 HG2 -0.04 0.05 0.02 -0.04 1.46 1.44 3klyA1 LYS 103 HG3 -0.03 0.05 -0.00 -0.04 1.46 1.44 3klyA1 LYS 103 HD2 -0.03 0.04 0.01 -0.04 1.69 1.66 3klyA1 LYS 103 HD3 -0.04 -0.04 0.23 -0.04 1.68 1.79 3klyA1 LYS 103 HE2 -0.03 -0.00 0.06 -0.04 2.99 2.98 3klyA1 LYS 103 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 3klyA1 ILE 104 H -0.13 0.10 0.07 -0.55 8.25 7.74 3klyA1 ILE 104 HA -0.09 0.28 0.89 -0.75 4.18 4.51 3klyA1 ILE 104 HB -0.25 -0.23 0.23 -0.04 1.89 1.60 3klyA1 ILE 104 HG12 -0.20 -0.21 -0.38 -0.04 1.49 0.66 3klyA1 ILE 104 HG13 -0.24 0.22 -0.14 -0.04 1.21 1.01 3klyA1 ILE 104 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 3klyA1 ILE 104 HD13 -0.10 0.15 -0.27 -0.04 0.88 0.61 3klyA1 SER 105 H -0.04 0.37 0.12 -0.55 8.46 8.37 3klyA1 SER 105 HA -0.25 -0.05 0.44 -0.75 4.49 3.87 3klyA1 SER 105 HB2 -0.10 0.11 0.13 -0.04 3.95 4.06 3klyA1 SER 105 HB3 -0.22 0.21 0.08 -0.04 3.93 3.96 3klyA1 TRP 106 H -0.42 0.09 0.16 -0.55 7.97 7.25 3klyA1 TRP 106 HA -0.17 -0.01 0.43 -0.75 4.62 4.11 3klyA1 TRP 106 HB2 -0.09 0.36 0.37 -0.04 3.23 3.83 3klyA1 TRP 106 HB3 -0.09 0.01 0.14 -0.04 3.23 3.25 3klyA1 TRP 106 HD1 -0.09 0.08 -0.08 -0.04 7.22 7.10 3klyA1 TRP 106 HE1 -0.09 0.06 -0.06 -0.04 10.20 10.07 3klyA1 TRP 106 HE3 -0.22 -0.20 0.09 -0.04 7.59 7.21 3klyA1 TRP 106 HZ2 -0.09 0.06 -0.02 -0.04 7.44 7.35 3klyA1 TRP 106 HZ3 -0.43 0.01 -0.04 -0.04 7.13 6.64 3klyA1 TRP 106 HH2 -0.14 0.05 -0.02 -0.04 7.19 7.05 3klyA1 LYS 107 H 0.21 0.19 0.09 -0.55 8.42 8.36 3klyA1 LYS 107 HA 0.06 0.07 0.38 -0.75 4.32 4.07 3klyA1 LYS 107 HB2 0.05 0.01 -0.04 -0.04 1.87 1.85 3klyA1 LYS 107 HB3 0.06 0.36 0.20 -0.04 1.79 2.37 3klyA1 LYS 107 HG2 0.02 0.00 -0.16 -0.04 1.46 1.28 3klyA1 LYS 107 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 3klyA1 LYS 107 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 3klyA1 LYS 107 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 3klyA1 LYS 107 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3klyA1 LYS 107 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3klyA1 GLU 108 H 0.02 0.52 -1.24 -0.55 8.60 7.35 3klyA1 GLU 108 HA 0.01 0.22 0.76 -0.75 4.29 4.52 3klyA1 GLU 108 HB2 -0.01 0.14 -0.14 -0.04 2.09 2.04 3klyA1 GLU 108 HB3 -0.05 -0.17 -0.43 -0.04 1.99 1.29 3klyA1 GLU 108 HG2 -0.03 -0.06 -0.16 -0.04 2.34 2.05 3klyA1 GLU 108 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 3klyA1 LEU 109 H -0.11 -0.04 -0.10 -0.55 8.37 7.57 3klyA1 LEU 109 HA -0.22 0.21 0.51 -0.75 4.35 4.09 3klyA1 LEU 109 HB2 -0.49 0.10 0.13 -0.04 1.64 1.33 3klyA1 LEU 109 HB3 -0.39 -0.18 0.14 -0.04 1.64 1.16 3klyA1 LEU 109 HG -1.03 0.02 -0.04 -0.04 1.64 0.55 3klyA1 LEU 109 HD13 -0.93 0.08 -0.07 -0.04 0.93 -0.02 3klyA1 LEU 109 HD23 -1.11 0.01 -0.32 -0.04 0.89 -0.57 3klyA1 VAL 110 H 0.01 -0.07 -0.37 -0.55 8.24 7.26 3klyA1 VAL 110 HA 0.09 0.14 0.41 -0.75 4.13 4.02 3klyA1 VAL 110 HB 0.07 0.00 -0.05 -0.04 2.12 2.10 3klyA1 VAL 110 HG13 0.09 0.04 -0.17 -0.04 0.97 0.89 3klyA1 VAL 110 HG23 0.12 -0.01 0.02 -0.04 0.95 1.05 3klyA1 ARG 111 H 0.04 0.10 -0.59 -0.55 8.46 7.46 3klyA1 ARG 111 HA 0.08 0.05 0.31 -0.75 4.34 4.02 3klyA1 ARG 111 HB2 0.04 0.14 0.15 -0.04 1.90 2.18 3klyA1 ARG 111 HB3 0.04 0.13 0.15 -0.04 1.80 2.08 3klyA1 ARG 111 HG2 0.03 0.02 -0.00 -0.04 1.67 1.67 3klyA1 ARG 111 HG3 0.05 0.01 -0.19 -0.04 1.67 1.50 3klyA1 ARG 111 HD2 0.05 -0.07 0.08 -0.04 3.22 3.24 3klyA1 ARG 111 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 3klyA1 ASN 112 H 0.07 0.43 -0.13 -0.55 8.53 8.36 3klyA1 ASN 112 HA 0.16 0.06 0.45 -0.75 4.76 4.67 3klyA1 ASN 112 HB2 0.09 0.03 0.08 -0.04 2.88 3.05 3klyA1 ASN 112 HB3 0.11 0.04 0.10 -0.04 2.79 3.00 3klyA1 ASN 112 HD21 0.28 -0.01 -0.13 -0.04 7.03 7.14 3klyA1 ASN 112 HD22 0.39 0.02 -0.14 -0.04 7.74 7.98 3klyA1 TRP 113 H 0.35 0.44 -0.29 -0.55 7.97 7.92 3klyA1 TRP 113 HA 0.29 0.04 0.33 -0.75 4.62 4.53 3klyA1 TRP 113 HB2 0.19 0.05 0.19 -0.04 3.23 3.62 3klyA1 TRP 113 HB3 0.34 -0.04 -0.02 -0.04 3.23 3.47 3klyA1 TRP 113 HD1 0.09 -0.09 -0.07 -0.04 7.22 7.11 3klyA1 TRP 113 HE1 -0.07 -0.08 -0.14 -0.04 10.20 9.87 3klyA1 TRP 113 HE3 0.25 -0.03 -0.03 -0.04 7.59 7.73 3klyA1 TRP 113 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 3klyA1 TRP 113 HZ3 0.21 -0.02 -0.02 -0.04 7.13 7.26 3klyA1 TRP 113 HH2 0.11 0.01 -0.01 -0.04 7.19 7.27 3klyA1 THR 114 H 0.31 0.60 -0.23 -0.55 8.28 8.42 3klyA1 THR 114 HA 0.21 -0.02 0.35 -0.75 4.39 4.18 3klyA1 THR 114 HB 0.13 0.13 0.13 -0.04 4.32 4.68 3klyA1 THR 114 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.15 3klyA1 VAL 115 H 0.21 0.51 -0.09 -0.55 8.24 8.32 3klyA1 VAL 115 HA 0.25 0.01 0.48 -0.75 4.13 4.12 3klyA1 VAL 115 HB 0.19 0.10 0.13 -0.04 2.12 2.49 3klyA1 VAL 115 HG13 0.21 0.02 -0.08 -0.04 0.97 1.07 3klyA1 VAL 115 HG23 0.07 0.05 0.06 -0.04 0.95 1.09 3klyA1 VAL 116 H 0.30 0.57 -0.17 -0.55 8.24 8.39 3klyA1 VAL 116 HA 0.20 0.08 0.43 -0.75 4.13 4.10 3klyA1 VAL 116 HB 0.36 0.09 0.08 -0.04 2.12 2.61 3klyA1 VAL 116 HG13 0.21 -0.01 -0.25 -0.04 0.97 0.88 3klyA1 VAL 116 HG23 0.22 0.08 -0.04 -0.04 0.95 1.17 3klyA1 TYR 117 H 0.35 0.61 -0.09 -0.55 8.29 8.61 3klyA1 TYR 117 HA -0.06 -0.06 0.41 -0.75 4.56 4.10 3klyA1 TYR 117 HB2 -0.28 0.14 0.14 -0.04 3.06 3.02 3klyA1 TYR 117 HB3 -0.01 0.05 0.15 -0.04 2.98 3.12 3klyA1 TYR 117 HD2 -0.89 0.00 -0.06 -0.04 7.15 6.17 3klyA1 TYR 117 HE2 -0.29 -0.02 -0.03 -0.04 6.85 6.46 3klyA1 PHE 118 H 0.40 0.63 -0.04 -0.55 8.34 8.79 3klyA1 PHE 118 HA 0.09 0.00 0.48 -0.75 4.62 4.43 3klyA1 PHE 118 HB2 0.15 0.01 0.14 -0.04 3.15 3.41 3klyA1 PHE 118 HB3 0.19 0.10 0.16 -0.04 3.06 3.47 3klyA1 PHE 118 HD2 0.10 0.01 0.01 -0.04 7.28 7.36 3klyA1 PHE 118 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 3klyA1 PHE 118 HZ 0.08 0.01 -0.01 -0.04 7.32 7.35 3klyA1 GLY 119 H 0.27 0.57 -0.19 -0.55 8.43 8.54 3klyA1 GLY 119 HA2 -0.39 -0.02 0.51 -0.51 4.01 3.59 3klyA1 GLY 119 HA3 -0.15 0.14 0.33 -0.51 4.01 3.82 3klyA1 ASN 120 H -0.01 0.65 -0.12 -0.55 8.53 8.50 3klyA1 ASN 120 HA -0.05 0.21 0.59 -0.75 4.76 4.75 3klyA1 ASN 120 HB2 -0.10 0.15 0.24 -0.04 2.88 3.12 3klyA1 ASN 120 HB3 -0.03 -0.14 0.07 -0.04 2.79 2.65 3klyA1 ASN 120 HD21 0.07 0.31 0.33 -0.04 7.03 7.70 3klyA1 ASN 120 HD22 0.01 0.42 0.23 -0.04 7.74 8.35 3klyA1 LEU 121 H -0.14 0.45 -0.24 -0.55 8.37 7.89 3klyA1 LEU 121 HA -0.04 0.01 0.47 -0.75 4.35 4.03 3klyA1 LEU 121 HB2 -0.12 -0.01 0.12 -0.04 1.64 1.59 3klyA1 LEU 121 HB3 -0.08 0.16 0.21 -0.04 1.64 1.89 3klyA1 LEU 121 HG 0.00 -0.00 -0.27 -0.04 1.64 1.34 3klyA1 LEU 121 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 3klyA1 LEU 121 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 3klyA1 CYS 122 H -0.28 0.60 0.03 -0.55 8.50 8.30 3klyA1 CYS 122 HA -0.10 0.00 0.51 -0.75 4.58 4.23 3klyA1 CYS 122 HB2 -0.34 0.09 0.21 -0.04 2.97 2.89 3klyA1 CYS 122 HB3 -0.16 -0.04 0.04 -0.04 2.97 2.76 3klyA1 GLY 123 H -0.14 0.61 -0.09 -0.55 8.43 8.26 3klyA1 GLY 123 HA2 -0.06 -0.02 0.47 -0.51 4.01 3.90 3klyA1 GLY 123 HA3 -0.07 0.19 0.42 -0.51 4.01 4.04 3klyA1 SER 124 H 0.00 0.46 -0.22 -0.55 8.46 8.16 3klyA1 SER 124 HA 0.13 0.03 0.31 -0.75 4.49 4.21 3klyA1 SER 124 HB2 0.08 0.11 0.08 -0.04 3.95 4.18 3klyA1 SER 124 HB3 0.19 -0.02 -0.39 -0.04 3.93 3.66 3klyA1 ILE 125 H 0.07 0.55 -0.11 -0.55 8.25 8.20 3klyA1 ILE 125 HA 0.11 0.04 0.39 -0.75 4.18 3.97 3klyA1 ILE 125 HB 0.10 0.07 0.15 -0.04 1.89 2.17 3klyA1 ILE 125 HG12 0.08 0.24 0.11 -0.04 1.49 1.89 3klyA1 ILE 125 HG13 0.10 -0.07 0.02 -0.04 1.21 1.23 3klyA1 ILE 125 HG23 0.30 -0.02 -0.08 -0.04 0.93 1.09 3klyA1 ILE 125 HD13 0.11 -0.01 0.01 -0.04 0.88 0.95 3klyA1 ILE 126 H 0.08 0.59 -0.07 -0.55 8.25 8.31 3klyA1 ILE 126 HA 0.16 -0.00 0.53 -0.75 4.18 4.12 3klyA1 ILE 126 HB 0.03 0.14 0.16 -0.04 1.89 2.18 3klyA1 ILE 126 HG12 0.03 -0.06 0.06 -0.04 1.49 1.48 3klyA1 ILE 126 HG13 0.03 0.18 0.13 -0.04 1.21 1.51 3klyA1 ILE 126 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 3klyA1 ILE 126 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 3klyA1 LEU 127 H 0.10 0.53 -0.22 -0.55 8.37 8.23 3klyA1 LEU 127 HA 0.08 -0.02 0.46 -0.75 4.35 4.11 3klyA1 LEU 127 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 3klyA1 LEU 127 HB3 0.13 0.18 0.15 -0.04 1.64 2.06 3klyA1 LEU 127 HG 0.04 -0.04 -0.13 -0.04 1.64 1.47 3klyA1 LEU 127 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 3klyA1 LEU 127 HD23 -0.61 0.03 -0.11 -0.04 0.89 0.16 3klyA1 VAL 128 H 0.20 0.43 -0.17 -0.55 8.24 8.16 3klyA1 VAL 128 HA 0.14 -0.02 0.38 -0.75 4.13 3.89 3klyA1 VAL 128 HB -0.09 0.13 0.19 -0.04 2.12 2.31 3klyA1 VAL 128 HG13 -0.35 -0.02 -0.19 -0.04 0.97 0.37 3klyA1 VAL 128 HG23 -0.23 0.03 0.03 -0.04 0.95 0.74 3klyA1 PHE 129 H 0.20 0.51 -0.13 -0.55 8.34 8.37 3klyA1 PHE 129 HA 0.00 0.02 0.43 -0.75 4.62 4.32 3klyA1 PHE 129 HB2 0.03 0.12 0.17 -0.04 3.15 3.42 3klyA1 PHE 129 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.01 3klyA1 PHE 129 HD2 0.00 0.10 0.02 -0.04 7.28 7.37 3klyA1 PHE 129 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.42 3klyA1 PHE 129 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.35 3klyA1 ILE 130 H 0.15 0.46 -0.12 -0.55 8.25 8.19 3klyA1 ILE 130 HA 0.07 0.04 0.48 -0.75 4.18 4.02 3klyA1 ILE 130 HB 0.06 0.06 0.13 -0.04 1.89 2.10 3klyA1 ILE 130 HG12 0.04 -0.04 0.01 -0.04 1.49 1.47 3klyA1 ILE 130 HG13 0.09 0.15 0.09 -0.04 1.21 1.49 3klyA1 ILE 130 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 3klyA1 ILE 130 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 3klyA1 MET 131 H 0.10 0.71 -0.08 -0.55 8.47 8.66 3klyA1 MET 131 HA 0.05 0.00 0.49 -0.75 4.52 4.31 3klyA1 MET 131 HB2 0.18 0.14 0.12 -0.04 2.15 2.55 3klyA1 MET 131 HB3 0.14 -0.10 0.00 -0.04 2.03 2.03 3klyA1 MET 131 HG2 0.11 0.15 0.06 -0.04 2.63 2.91 3klyA1 MET 131 HG3 0.20 -0.03 -0.04 -0.04 2.56 2.65 3klyA1 MET 131 HE3 0.07 -0.02 0.00 -0.04 2.10 2.11 3klyA1 LEU 132 H 0.03 0.59 -0.14 -0.55 8.37 8.31 3klyA1 LEU 132 HA 0.16 -0.05 0.47 -0.75 4.35 4.18 3klyA1 LEU 132 HB2 -0.09 0.12 0.15 -0.04 1.64 1.77 3klyA1 LEU 132 HB3 -0.12 -0.02 -0.02 -0.04 1.64 1.44 3klyA1 LEU 132 HG -0.10 0.11 0.06 -0.04 1.64 1.68 3klyA1 LEU 132 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 3klyA1 LEU 132 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.60 3klyA1 ALA 133 H 0.02 0.45 -0.25 -0.55 8.40 8.08 3klyA1 ALA 133 HA -0.02 0.04 0.45 -0.75 4.34 4.05 3klyA1 ALA 133 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 3klyA1 THR 134 H 0.01 0.31 -0.33 -0.55 8.28 7.72 3klyA1 THR 134 HA -0.04 0.07 0.55 -0.75 4.39 4.22 3klyA1 THR 134 HB -0.04 -0.05 0.09 -0.04 4.32 4.28 3klyA1 THR 134 HG23 -0.01 0.07 0.05 -0.04 1.22 1.29 3klyA1 ARG 135 H -0.05 0.44 -0.45 -0.55 8.46 7.85 3klyA1 ARG 135 HA -0.64 0.05 0.31 -0.75 4.34 3.31 3klyA1 ARG 135 HB2 -0.22 0.20 0.02 -0.04 1.90 1.86 3klyA1 ARG 135 HB3 -0.49 -0.14 0.19 -0.04 1.80 1.32 3klyA1 ARG 135 HG2 -0.11 0.01 0.03 -0.04 1.67 1.56 3klyA1 ARG 135 HG3 -0.09 0.18 -0.28 -0.04 1.67 1.44 3klyA1 ARG 135 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 3klyA1 ARG 135 HD3 -0.09 0.00 -0.05 -0.04 3.22 3.04 3klyA1 GLN 136 H -0.11 0.24 -0.29 -0.55 8.47 7.77 3klyA1 GLN 136 HA -0.12 0.09 0.32 -0.75 4.36 3.90 3klyA1 GLN 136 HB2 -0.03 0.05 0.03 -0.04 2.15 2.17 3klyA1 GLN 136 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 3klyA1 GLN 136 HG2 0.01 -0.06 -0.04 -0.04 2.40 2.27 3klyA1 GLN 136 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 3klyA1 GLN 136 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 3klyA1 GLN 136 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 3klyA1 PHE 137 H -0.15 0.13 -0.39 -0.55 8.34 7.38 3klyA1 PHE 137 HA -0.02 0.04 0.20 -0.75 4.62 4.08 3klyA1 PHE 137 HB2 -0.23 -0.03 0.08 -0.04 3.15 2.93 3klyA1 PHE 137 HB3 -0.13 0.03 0.02 -0.04 3.06 2.94 3klyA1 PHE 137 HD2 -0.29 -0.02 -0.17 -0.04 7.28 6.76 3klyA1 PHE 137 HE2 -0.19 0.07 0.03 -0.04 7.38 7.25 3klyA1 PHE 137 HZ -0.11 0.07 -0.04 -0.04 7.32 7.20 3klyA1 MET 138 H -0.58 0.55 -0.47 -0.55 8.47 7.42 3klyA1 MET 138 HA 0.17 0.07 0.52 -0.75 4.52 4.52 3klyA1 MET 138 HB2 -0.23 0.16 0.06 -0.04 2.15 2.09 3klyA1 MET 138 HB3 -0.07 -0.08 0.09 -0.04 2.03 1.94 3klyA1 MET 138 HG2 -1.00 -0.03 0.02 -0.04 2.63 1.58 3klyA1 MET 138 HG3 -0.27 0.02 0.05 -0.04 2.56 2.32 3klyA1 MET 138 HE3 0.05 -0.02 -0.05 -0.04 2.10 2.04 3klyA1 GLU 139 H -0.04 0.58 -0.29 -0.55 8.60 8.30 3klyA1 GLU 139 HA -0.03 0.03 0.32 -0.75 4.29 3.86 3klyA1 GLU 139 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 3klyA1 GLU 139 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 3klyA1 GLU 139 HG2 -0.07 0.04 0.09 -0.04 2.34 2.37 3klyA1 GLU 139 HG3 -0.03 0.00 0.06 -0.04 2.34 2.34 3klyA1 ASP 140 H -0.01 0.17 0.19 -0.55 8.40 8.21 3klyA1 ASP 140 HA 0.00 0.08 0.37 -0.75 4.63 4.33 3klyA1 ASP 140 HB2 0.02 0.05 -0.08 -0.04 2.71 2.65 3klyA1 ASP 140 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 3klyA1 GLY 141 H -0.02 0.10 0.04 -0.55 8.43 8.01 3klyA1 GLY 141 HA2 -0.04 0.04 0.31 -0.51 4.01 3.81 3klyA1 GLY 141 HA3 -0.04 0.09 0.38 -0.51 4.01 3.93 3klyA1 GLY 142 H 0.00 0.23 -0.73 -0.55 8.43 7.39 3klyA1 GLY 142 HA2 0.18 0.05 0.25 -0.51 4.01 3.97 3klyA1 GLY 142 HA3 -0.24 0.10 0.55 -0.51 4.01 3.91 3klyA1 GLN 143 H -0.01 0.61 -0.43 -0.55 8.47 8.09 3klyA1 GLN 143 HA 0.01 -0.00 0.41 -0.75 4.36 4.02 3klyA1 GLN 143 HB2 0.03 0.06 0.18 -0.04 2.15 2.37 3klyA1 GLN 143 HB3 0.04 -0.15 0.11 -0.04 2.02 1.97 3klyA1 GLN 143 HG2 -0.03 0.22 0.09 -0.04 2.40 2.64 3klyA1 GLN 143 HG3 -0.00 -0.08 0.08 -0.04 2.39 2.35 3klyA1 GLN 143 HE21 -0.06 0.02 0.04 -0.04 6.97 6.92 3klyA1 GLN 143 HE22 -0.07 0.11 0.03 -0.04 7.69 7.72 3klyA1 LEU 144 H 0.06 0.57 -0.22 -0.55 8.37 8.24 3klyA1 LEU 144 HA 0.07 0.07 0.47 -0.75 4.35 4.21 3klyA1 LEU 144 HB2 0.05 -0.02 -0.05 -0.04 1.64 1.58 3klyA1 LEU 144 HB3 0.07 0.05 -0.01 -0.04 1.64 1.71 3klyA1 LEU 144 HG 0.07 0.05 -0.08 -0.04 1.64 1.64 3klyA1 LEU 144 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 3klyA1 LEU 144 HD23 0.09 -0.02 -0.39 -0.04 0.89 0.53 3klyA1 GLY 145 H 0.20 0.47 -0.07 -0.55 8.43 8.48 3klyA1 GLY 145 HA2 0.07 -0.07 0.47 -0.51 4.01 3.97 3klyA1 GLY 145 HA3 0.17 0.14 0.33 -0.51 4.01 4.14 3klyA1 LEU 146 H 0.18 0.58 -0.10 -0.55 8.37 8.48 3klyA1 LEU 146 HA 0.10 0.00 0.44 -0.75 4.35 4.13 3klyA1 LEU 146 HB2 0.06 0.07 0.13 -0.04 1.64 1.87 3klyA1 LEU 146 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 3klyA1 LEU 146 HG -0.08 0.17 -0.03 -0.04 1.64 1.67 3klyA1 LEU 146 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3klyA1 LEU 146 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.88 3klyA1 ASN 147 H 0.09 0.61 -0.19 -0.55 8.53 8.49 3klyA1 ASN 147 HA 0.10 -0.02 0.45 -0.75 4.76 4.54 3klyA1 ASN 147 HB2 0.08 0.02 0.18 -0.04 2.88 3.11 3klyA1 ASN 147 HB3 0.09 0.16 0.17 -0.04 2.79 3.17 3klyA1 ASN 147 HD21 0.05 -0.05 -0.18 -0.04 7.03 6.81 3klyA1 ASN 147 HD22 0.07 0.19 -0.03 -0.04 7.74 7.93 3klyA1 ALA 148 H 0.07 0.58 -0.10 -0.55 8.40 8.40 3klyA1 ALA 148 HA 0.05 0.00 0.35 -0.75 4.34 3.99 3klyA1 ALA 148 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 3klyA1 MET 149 H 0.00 0.57 -0.19 -0.55 8.47 8.30 3klyA1 MET 149 HA -0.04 -0.03 0.54 -0.75 4.52 4.24 3klyA1 MET 149 HB2 -0.04 0.12 0.13 -0.04 2.15 2.32 3klyA1 MET 149 HB3 -0.00 -0.05 -0.01 -0.04 2.03 1.92 3klyA1 MET 149 HG2 -0.17 -0.04 0.07 -0.04 2.63 2.44 3klyA1 MET 149 HG3 -0.20 0.14 0.03 -0.04 2.56 2.50 3klyA1 MET 149 HE3 -0.46 0.00 -0.18 -0.04 2.10 1.42 3klyA1 ALA 150 H 0.14 0.71 -0.03 -0.55 8.40 8.67 3klyA1 ALA 150 HA 0.17 -0.02 0.52 -0.75 4.34 4.26 3klyA1 ALA 150 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 3klyA1 ILE 151 H 0.09 0.73 -0.14 -0.55 8.25 8.39 3klyA1 ILE 151 HA 0.13 0.01 0.34 -0.75 4.18 3.91 3klyA1 ILE 151 HB 0.04 0.15 0.15 -0.04 1.89 2.18 3klyA1 ILE 151 HG12 0.27 -0.04 -0.02 -0.04 1.49 1.65 3klyA1 ILE 151 HG13 0.16 0.12 0.03 -0.04 1.21 1.47 3klyA1 ILE 151 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 3klyA1 ILE 151 HD13 0.34 -0.02 -0.14 -0.04 0.88 1.02 3klyA1 SER 152 H -0.01 0.42 -0.26 -0.55 8.46 8.07 3klyA1 SER 152 HA -0.07 0.02 0.34 -0.75 4.49 4.02 3klyA1 SER 152 HB2 -0.10 0.08 0.15 -0.04 3.95 4.04 3klyA1 SER 152 HB3 -0.17 -0.11 0.02 -0.04 3.93 3.62 3klyA1 GLN 153 H 0.07 0.64 -0.06 -0.55 8.47 8.57 3klyA1 GLN 153 HA 0.04 -0.02 0.40 -0.75 4.36 4.02 3klyA1 GLN 153 HB2 0.15 0.12 0.18 -0.04 2.15 2.55 3klyA1 GLN 153 HB3 0.17 -0.05 -0.08 -0.04 2.02 2.01 3klyA1 GLN 153 HG2 0.14 -0.12 -0.00 -0.04 2.40 2.37 3klyA1 GLN 153 HG3 0.20 0.17 0.05 -0.04 2.39 2.77 3klyA1 GLN 153 HE21 -0.21 0.30 0.16 -0.04 6.97 7.17 3klyA1 GLN 153 HE22 0.06 -0.20 0.04 -0.04 7.69 7.55 3klyA1 HIS 154 H 0.20 0.61 -0.23 -0.55 8.41 8.44 3klyA1 HIS 154 HA 0.09 -0.01 0.43 -0.75 4.63 4.39 3klyA1 HIS 154 HB2 0.09 0.01 0.10 -0.04 3.26 3.42 3klyA1 HIS 154 HB3 0.09 0.22 0.07 -0.04 3.20 3.53 3klyA1 HIS 154 HD2 0.09 -0.03 0.04 -0.04 6.97 7.02 3klyA1 HIS 154 HE1 0.19 0.03 -0.02 -0.04 7.75 7.90 3klyA1 LYS 155 H 0.02 0.37 -0.66 -0.55 8.42 7.59 3klyA1 LYS 155 HA -0.15 0.08 0.59 -0.75 4.32 4.09 3klyA1 LYS 155 HB2 -0.01 0.22 0.11 -0.04 1.87 2.16 3klyA1 LYS 155 HB3 0.07 -0.13 0.08 -0.04 1.79 1.76 3klyA1 LYS 155 HG2 0.19 -0.01 -0.03 -0.04 1.46 1.57 3klyA1 LYS 155 HG3 0.13 0.23 -0.02 -0.04 1.46 1.75 3klyA1 LYS 155 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 3klyA1 LYS 155 HD3 0.12 -0.11 -0.03 -0.04 1.68 1.61 3klyA1 LYS 155 HE2 0.16 0.09 -0.10 -0.04 2.99 3.10 3klyA1 LYS 155 HE3 0.19 -0.11 -0.09 -0.04 2.99 2.94 3klyA1 LEU 156 H -0.18 0.55 -0.34 -0.55 8.37 7.85 3klyA1 LEU 156 HA -0.17 0.19 0.77 -0.75 4.35 4.38 3klyA1 LEU 156 HB2 -0.37 0.08 0.05 -0.04 1.64 1.35 3klyA1 LEU 156 HB3 -0.25 -0.07 0.09 -0.04 1.64 1.37 3klyA1 LEU 156 HG -0.09 0.26 -0.08 -0.04 1.64 1.70 3klyA1 LEU 156 HD13 -0.08 -0.05 -0.12 -0.04 0.93 0.64 3klyA1 LEU 156 HD23 0.05 -0.00 -0.26 -0.04 0.89 0.63 3klyA1 HIS 157 H -0.35 0.22 -0.25 -0.55 8.41 7.49 3klyA1 HIS 157 HA -0.06 0.26 1.03 -0.75 4.63 5.10 3klyA1 HIS 157 HB2 -0.10 0.04 0.05 -0.04 3.26 3.21 3klyA1 HIS 157 HB3 -0.03 -0.06 0.16 -0.04 3.20 3.22 3klyA1 HIS 157 HD2 -0.04 0.23 -0.07 -0.04 6.97 7.04 3klyA1 HIS 157 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.59 3klyA1 HIS 158 H -0.30 0.17 -0.19 -0.55 8.41 7.54 3klyA1 HIS 158 HA 0.03 0.03 0.61 -0.75 4.63 4.55 3klyA1 HIS 158 HB2 -0.01 0.11 0.04 -0.04 3.26 3.37 3klyA1 HIS 158 HB3 0.02 -0.16 0.07 -0.04 3.20 3.09 3klyA1 HIS 158 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 3klyA1 HIS 158 HE1 -0.21 0.05 0.01 -0.04 7.75 7.56 3klyA1 THR 159 H 0.14 0.06 0.18 -0.55 8.28 8.11 3klyA1 THR 159 HA 0.12 0.23 0.74 -0.75 4.39 4.72 3klyA1 THR 159 HB 0.11 -0.06 0.19 -0.04 4.32 4.52 3klyA1 THR 159 HG23 0.08 0.05 0.09 -0.04 1.22 1.40 3klyA1 PHE 160 H 0.23 0.17 0.15 -0.55 8.34 8.35 3klyA1 PHE 160 HA 0.07 0.20 0.40 -0.75 4.62 4.53 3klyA1 PHE 160 HB2 0.02 0.08 0.15 -0.04 3.15 3.37 3klyA1 PHE 160 HB3 0.01 -0.06 0.14 -0.04 3.06 3.11 3klyA1 PHE 160 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.12 3klyA1 PHE 160 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 3klyA1 PHE 160 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 3klyA1 LEU 161 H 0.22 0.11 -0.03 -0.55 8.37 8.12 3klyA1 LEU 161 HA 0.21 0.09 0.40 -0.75 4.35 4.29 3klyA1 LEU 161 HB2 0.10 0.03 0.11 -0.04 1.64 1.84 3klyA1 LEU 161 HB3 0.10 -0.03 0.09 -0.04 1.64 1.76 3klyA1 LEU 161 HG 0.10 0.02 -0.21 -0.04 1.64 1.51 3klyA1 LEU 161 HD13 0.11 0.00 0.04 -0.04 0.93 1.05 3klyA1 LEU 161 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 3klyA1 GLN 162 H 0.10 0.02 -0.39 -0.55 8.47 7.65 3klyA1 GLN 162 HA 0.03 0.07 0.40 -0.75 4.36 4.11 3klyA1 GLN 162 HB2 0.06 -0.01 0.10 -0.04 2.15 2.26 3klyA1 GLN 162 HB3 0.08 -0.01 0.17 -0.04 2.02 2.22 3klyA1 GLN 162 HG2 -0.24 0.08 -0.24 -0.04 2.40 1.97 3klyA1 GLN 162 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 3klyA1 GLN 162 HE21 0.17 0.05 0.00 -0.04 6.97 7.15 3klyA1 GLN 162 HE22 0.06 0.04 -0.01 -0.04 7.69 7.75 3klyA1 ALA 163 H 0.02 0.61 -0.06 -0.55 8.40 8.41 3klyA1 ALA 163 HA -0.19 0.06 0.46 -0.75 4.34 3.91 3klyA1 ALA 163 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 3klyA1 PHE 164 H 0.02 0.61 -0.16 -0.55 8.34 8.27 3klyA1 PHE 164 HA -0.13 0.15 0.47 -0.75 4.62 4.36 3klyA1 PHE 164 HB2 -0.13 -0.01 0.13 -0.04 3.15 3.09 3klyA1 PHE 164 HB3 -0.01 0.11 0.21 -0.04 3.06 3.32 3klyA1 PHE 164 HD2 0.01 0.04 -0.04 -0.04 7.28 7.25 3klyA1 PHE 164 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 3klyA1 PHE 164 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 3klyA1 ALA 165 H 0.11 0.68 -0.05 -0.55 8.40 8.60 3klyA1 ALA 165 HA -0.16 -0.03 0.41 -0.75 4.34 3.80 3klyA1 ALA 165 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3klyA1 LEU 166 H -0.12 0.66 -0.09 -0.55 8.37 8.28 3klyA1 LEU 166 HA -0.15 0.03 0.50 -0.75 4.35 3.97 3klyA1 LEU 166 HB2 -0.13 0.10 0.20 -0.04 1.64 1.76 3klyA1 LEU 166 HB3 0.03 -0.07 0.16 -0.04 1.64 1.72 3klyA1 LEU 166 HG -0.10 0.03 0.08 -0.04 1.64 1.61 3klyA1 LEU 166 HD13 -0.49 -0.00 -0.04 -0.04 0.93 0.36 3klyA1 LEU 166 HD23 0.19 0.04 -0.08 -0.04 0.89 1.00 3klyA1 GLY 167 H -0.19 0.52 -0.21 -0.55 8.43 8.00 3klyA1 GLY 167 HA2 -0.14 0.24 0.67 -0.51 4.01 4.27 3klyA1 GLY 167 HA3 -0.18 0.05 0.44 -0.51 4.01 3.81 3klyA1 LEU 168 H -0.42 0.69 0.01 -0.55 8.37 8.10 3klyA1 LEU 168 HA -0.29 0.17 0.52 -0.75 4.35 3.99 3klyA1 LEU 168 HB2 -0.68 -0.01 0.15 -0.04 1.64 1.06 3klyA1 LEU 168 HB3 -0.35 0.15 0.25 -0.04 1.64 1.65 3klyA1 LEU 168 HG -0.16 0.01 -0.07 -0.04 1.64 1.37 3klyA1 LEU 168 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.68 3klyA1 LEU 168 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.71 3klyA1 MET 169 H -0.39 0.64 -0.02 -0.55 8.47 8.15 3klyA1 MET 169 HA -0.33 0.01 0.40 -0.75 4.52 3.84 3klyA1 MET 169 HB2 -1.28 0.09 0.14 -0.04 2.15 1.06 3klyA1 MET 169 HB3 -1.74 -0.03 0.00 -0.04 2.03 0.22 3klyA1 MET 169 HG2 -0.39 0.11 0.07 -0.04 2.63 2.38 3klyA1 MET 169 HG3 -0.59 0.00 0.01 -0.04 2.56 1.94 3klyA1 MET 169 HE3 -0.10 -0.00 0.01 -0.04 2.10 1.96 3klyA1 CYS 170 H -0.30 0.41 -0.34 -0.55 8.50 7.72 3klyA1 CYS 170 HA -0.11 0.02 0.35 -0.75 4.58 4.08 3klyA1 CYS 170 HB2 -0.11 -0.03 -0.12 -0.04 2.97 2.67 3klyA1 CYS 170 HB3 -0.22 0.22 0.19 -0.04 2.97 3.12 3klyA1 ASN 171 H -0.21 0.53 -0.09 -0.55 8.53 8.22 3klyA1 ASN 171 HA -0.17 -0.07 0.38 -0.75 4.76 4.15 3klyA1 ASN 171 HB2 -0.18 0.04 0.23 -0.04 2.88 2.92 3klyA1 ASN 171 HB3 -0.13 0.05 0.03 -0.04 2.79 2.70 3klyA1 ASN 171 HD21 -0.18 0.18 0.06 -0.04 7.03 7.06 3klyA1 ASN 171 HD22 -0.15 0.43 0.13 -0.04 7.74 8.11 3klyA1 ILE 172 H -0.13 0.43 -0.24 -0.55 8.25 7.76 3klyA1 ILE 172 HA 0.00 0.09 0.59 -0.75 4.18 4.10 3klyA1 ILE 172 HB -0.08 0.12 0.16 -0.04 1.89 2.05 3klyA1 ILE 172 HG12 0.03 -0.01 0.10 -0.04 1.49 1.57 3klyA1 ILE 172 HG13 -0.06 0.12 0.12 -0.04 1.21 1.35 3klyA1 ILE 172 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 3klyA1 ILE 172 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 3klyA1 LEU 173 H -0.04 0.47 -0.20 -0.55 8.37 8.05 3klyA1 LEU 173 HA 0.06 0.04 0.43 -0.75 4.35 4.11 3klyA1 LEU 173 HB2 0.12 0.20 0.24 -0.04 1.64 2.16 3klyA1 LEU 173 HB3 0.20 -0.00 -0.01 -0.04 1.64 1.78 3klyA1 LEU 173 HG 0.32 -0.02 0.03 -0.04 1.64 1.93 3klyA1 LEU 173 HD13 0.12 -0.01 0.07 -0.04 0.93 1.07 3klyA1 LEU 173 HD23 0.15 0.03 -0.00 -0.04 0.89 1.03 3klyA1 VAL 174 H -0.09 0.47 -0.01 -0.55 8.24 8.06 3klyA1 VAL 174 HA 0.03 0.05 0.39 -0.75 4.13 3.84 3klyA1 VAL 174 HB -0.10 0.00 0.07 -0.04 2.12 2.05 3klyA1 VAL 174 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 3klyA1 VAL 174 HG23 -0.14 0.04 -0.03 -0.04 0.95 0.78 3klyA1 CYS 175 H -0.18 0.70 -0.10 -0.55 8.50 8.37 3klyA1 CYS 175 HA -0.31 -0.04 0.52 -0.75 4.58 3.99 3klyA1 CYS 175 HB2 -0.49 0.21 0.19 -0.04 2.97 2.85 3klyA1 CYS 175 HB3 -1.49 -0.05 0.04 -0.04 2.97 1.43 3klyA1 LEU 176 H -0.15 0.52 -0.27 -0.55 8.37 7.93 3klyA1 LEU 176 HA 0.11 -0.00 0.43 -0.75 4.35 4.14 3klyA1 LEU 176 HB2 0.04 0.12 0.21 -0.04 1.64 1.98 3klyA1 LEU 176 HB3 0.09 -0.05 0.01 -0.04 1.64 1.65 3klyA1 LEU 176 HG 0.17 0.10 0.11 -0.04 1.64 1.99 3klyA1 LEU 176 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.89 3klyA1 LEU 176 HD23 0.17 -0.02 0.03 -0.04 0.89 1.02 3klyA1 ALA 177 H -0.02 0.51 -0.19 -0.55 8.40 8.15 3klyA1 ALA 177 HA 0.00 0.08 0.35 -0.75 4.34 4.02 3klyA1 ALA 177 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 3klyA1 VAL 178 H -0.11 0.58 -0.08 -0.55 8.24 8.08 3klyA1 VAL 178 HA -0.13 0.02 0.37 -0.75 4.13 3.63 3klyA1 VAL 178 HB -0.16 0.04 0.09 -0.04 2.12 2.05 3klyA1 VAL 178 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.67 3klyA1 VAL 178 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 3klyA1 TRP 179 H -0.20 0.73 -0.09 -0.55 7.97 7.87 3klyA1 TRP 179 HA -1.41 -0.03 0.45 -0.75 4.62 2.88 3klyA1 TRP 179 HB2 -0.39 -0.07 0.10 -0.04 3.23 2.83 3klyA1 TRP 179 HB3 -0.25 0.18 0.20 -0.04 3.23 3.33 3klyA1 TRP 179 HD1 -0.09 0.07 -0.09 -0.04 7.22 7.07 3klyA1 TRP 179 HE1 -0.09 -0.02 -0.07 -0.04 10.20 9.97 3klyA1 TRP 179 HE3 -0.93 -0.02 0.03 -0.04 7.59 6.63 3klyA1 TRP 179 HZ2 -0.09 -0.00 -0.03 -0.04 7.44 7.28 3klyA1 TRP 179 HZ3 -0.32 -0.01 -0.01 -0.04 7.13 6.75 3klyA1 TRP 179 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 3klyA1 MET 180 H -0.05 0.58 -0.21 -0.55 8.47 8.24 3klyA1 MET 180 HA -0.36 -0.01 0.41 -0.75 4.52 3.81 3klyA1 MET 180 HB2 -0.04 0.23 0.13 -0.04 2.15 2.42 3klyA1 MET 180 HB3 -0.06 -0.10 0.04 -0.04 2.03 1.87 3klyA1 MET 180 HG2 0.10 -0.08 0.05 -0.04 2.63 2.67 3klyA1 MET 180 HG3 0.17 0.19 0.08 -0.04 2.56 2.96 3klyA1 MET 180 HE3 0.04 0.02 -0.04 -0.04 2.10 2.07 3klyA1 THR 181 H -0.28 0.41 -0.41 -0.55 8.28 7.46 3klyA1 THR 181 HA -0.08 0.01 0.43 -0.75 4.39 3.99 3klyA1 THR 181 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 3klyA1 THR 181 HG23 -0.06 0.06 0.03 -0.04 1.22 1.21 3klyA1 PHE 182 H -0.44 0.52 -0.29 -0.55 8.34 7.57 3klyA1 PHE 182 HA -0.14 0.03 0.51 -0.75 4.62 4.26 3klyA1 PHE 182 HB2 -0.73 0.17 0.13 -0.04 3.15 2.67 3klyA1 PHE 182 HB3 -0.27 -0.07 0.08 -0.04 3.06 2.75 3klyA1 PHE 182 HD2 -0.17 -0.01 -0.02 -0.04 7.28 7.03 3klyA1 PHE 182 HE2 0.25 -0.05 -0.03 -0.04 7.38 7.51 3klyA1 PHE 182 HZ 0.19 -0.09 -0.04 -0.04 7.32 7.34 3klyA1 SER 183 H -0.19 0.33 -0.41 -0.55 8.46 7.64 3klyA1 SER 183 HA -0.07 0.20 0.80 -0.75 4.49 4.66 3klyA1 SER 183 HB2 -0.07 -0.07 0.15 -0.04 3.95 3.92 3klyA1 SER 183 HB3 -0.15 -0.02 0.01 -0.04 3.93 3.73 3klyA1 ALA 184 H -0.03 0.45 -0.45 -0.55 8.40 7.81 3klyA1 ALA 184 HA -0.03 -0.05 0.44 -0.75 4.34 3.95 3klyA1 ALA 184 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 3klyA1 ARG 185 H -0.01 -0.03 0.23 -0.55 8.46 8.09 3klyA1 ARG 185 HA -0.01 0.27 0.91 -0.75 4.34 4.76 3klyA1 ARG 185 HB2 -0.01 0.09 0.07 -0.04 1.90 2.02 3klyA1 ARG 185 HB3 -0.01 -0.07 0.17 -0.04 1.80 1.85 3klyA1 ARG 185 HG2 -0.00 0.01 0.02 -0.04 1.67 1.65 3klyA1 ARG 185 HG3 -0.00 -0.09 -0.13 -0.04 1.67 1.41 3klyA1 ARG 185 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.11 3klyA1 ARG 185 HD3 -0.00 0.07 0.31 -0.04 3.22 3.55 3klyA1 SER 186 H -0.01 -0.02 0.19 -0.55 8.46 8.08 3klyA1 SER 186 HA -0.00 0.33 0.91 -0.75 4.49 4.97 3klyA1 SER 186 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 3klyA1 SER 186 HB3 -0.00 0.12 -0.05 -0.04 3.93 3.96 3klyA1 LEU 187 H -0.00 0.22 0.17 -0.55 8.37 8.22 3klyA1 LEU 187 HA -0.00 0.18 0.54 -0.75 4.35 4.32 3klyA1 LEU 187 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.65 3klyA1 LEU 187 HB3 -0.00 0.05 0.07 -0.04 1.64 1.71 3klyA1 LEU 187 HG -0.00 -0.02 0.11 -0.04 1.64 1.69 3klyA1 LEU 187 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 3klyA1 LEU 187 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 3klyA1 THR 188 H -0.00 0.09 -0.08 -0.55 8.28 7.74 3klyA1 THR 188 HA -0.00 0.11 0.52 -0.75 4.39 4.26 3klyA1 THR 188 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 3klyA1 THR 188 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 3klyA1 ASP 189 H -0.01 0.01 -0.24 -0.55 8.40 7.62 3klyA1 ASP 189 HA -0.01 0.08 0.37 -0.75 4.63 4.31 3klyA1 ASP 189 HB2 -0.01 0.19 0.18 -0.04 2.71 3.02 3klyA1 ASP 189 HB3 -0.02 0.13 -0.00 -0.04 2.70 2.77 3klyA1 LYS 190 H -0.01 0.24 -0.34 -0.55 8.42 7.76 3klyA1 LYS 190 HA -0.02 0.09 0.46 -0.75 4.32 4.10 3klyA1 LYS 190 HB2 -0.00 0.05 0.17 -0.04 1.87 2.05 3klyA1 LYS 190 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 3klyA1 LYS 190 HG2 -0.00 0.05 0.02 -0.04 1.46 1.48 3klyA1 LYS 190 HG3 -0.00 0.08 0.03 -0.04 1.46 1.52 3klyA1 LYS 190 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 3klyA1 LYS 190 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 3klyA1 LYS 190 HE2 0.02 0.11 -0.10 -0.04 2.99 2.98 3klyA1 LYS 190 HE3 0.01 -0.05 -0.25 -0.04 2.99 2.65 3klyA1 VAL 191 H -0.00 0.65 0.09 -0.55 8.24 8.42 3klyA1 VAL 191 HA -0.00 0.01 0.49 -0.75 4.13 3.87 3klyA1 VAL 191 HB -0.00 0.02 0.16 -0.04 2.12 2.26 3klyA1 VAL 191 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3klyA1 VAL 191 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 3klyA1 MET 192 H -0.01 0.58 -0.27 -0.55 8.47 8.23 3klyA1 MET 192 HA -0.00 -0.01 0.33 -0.75 4.52 4.08 3klyA1 MET 192 HB2 -0.01 0.10 0.10 -0.04 2.15 2.31 3klyA1 MET 192 HB3 -0.00 -0.04 0.03 -0.04 2.03 1.98 3klyA1 MET 192 HG2 -0.00 0.11 0.07 -0.04 2.63 2.77 3klyA1 MET 192 HG3 -0.00 -0.07 -0.03 -0.04 2.56 2.41 3klyA1 MET 192 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 3klyA1 VAL 193 H -0.01 0.40 -0.22 -0.55 8.24 7.85 3klyA1 VAL 193 HA -0.00 0.15 0.98 -0.75 4.13 4.51 3klyA1 VAL 193 HB -0.01 -0.04 0.12 -0.04 2.12 2.14 3klyA1 VAL 193 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.92 3klyA1 VAL 193 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 3klyA1 LEU 194 H -0.00 0.34 -0.22 -0.55 8.37 7.95 3klyA1 LEU 194 HA 0.01 0.12 0.56 -0.75 4.35 4.28 3klyA1 LEU 194 HB2 0.00 0.07 0.10 -0.04 1.64 1.78 3klyA1 LEU 194 HB3 0.02 -0.12 -0.05 -0.04 1.64 1.45 3klyA1 LEU 194 HG -0.01 0.18 -0.03 -0.04 1.64 1.74 3klyA1 LEU 194 HD13 0.00 -0.04 -0.21 -0.04 0.93 0.65 3klyA1 LEU 194 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 3klyA1 ILE 195 H 0.00 0.36 -0.06 -0.55 8.25 8.01 3klyA1 ILE 195 HA -0.00 0.01 0.26 -0.75 4.18 3.69 3klyA1 ILE 195 HB -0.01 0.03 0.12 -0.04 1.89 1.99 3klyA1 ILE 195 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 3klyA1 ILE 195 HG13 -0.00 0.30 0.15 -0.04 1.21 1.61 3klyA1 ILE 195 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 3klyA1 ILE 195 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 3klyA1 LEU 196 H 0.00 0.20 -0.13 -0.55 8.37 7.90 3klyA1 LEU 196 HA -0.02 0.04 0.40 -0.75 4.35 4.02 3klyA1 LEU 196 HB2 0.01 0.10 0.06 -0.04 1.64 1.77 3klyA1 LEU 196 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3klyA1 LEU 196 HG -0.01 -0.00 0.02 -0.04 1.64 1.62 3klyA1 LEU 196 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 3klyA1 LEU 196 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 3klyA1 PRO 197 HA 0.06 0.04 0.43 -0.51 4.44 4.46 3klyA1 PRO 197 HB2 0.08 0.04 -0.02 -0.04 2.28 2.33 3klyA1 PRO 197 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 3klyA1 PRO 197 HG2 0.03 0.22 0.15 -0.04 2.03 2.39 3klyA1 PRO 197 HG3 0.04 -0.00 0.05 -0.04 2.03 2.08 3klyA1 PRO 197 HD2 0.02 0.17 -0.71 -0.04 3.68 3.12 3klyA1 PRO 197 HD3 0.02 0.02 -0.04 -0.04 3.65 3.61 3klyA1 VAL 198 H 0.04 0.50 -0.21 -0.55 8.24 8.02 3klyA1 VAL 198 HA 0.11 -0.00 0.53 -0.75 4.13 4.02 3klyA1 VAL 198 HB 0.00 0.13 0.13 -0.04 2.12 2.35 3klyA1 VAL 198 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.66 3klyA1 VAL 198 HG23 0.13 0.02 0.04 -0.04 0.95 1.11 3klyA1 ALA 199 H -0.06 0.65 -0.02 -0.55 8.40 8.42 3klyA1 ALA 199 HA -0.18 -0.03 0.30 -0.75 4.34 3.68 3klyA1 ALA 199 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.28 3klyA1 MET 200 H -0.05 0.53 -0.39 -0.55 8.47 8.01 3klyA1 MET 200 HA -0.09 0.01 0.42 -0.75 4.52 4.10 3klyA1 MET 200 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 3klyA1 MET 200 HB3 0.06 0.10 0.15 -0.04 2.03 2.30 3klyA1 MET 200 HG2 -0.02 -0.04 0.00 -0.04 2.63 2.53 3klyA1 MET 200 HG3 0.04 -0.03 -0.03 -0.04 2.56 2.51 3klyA1 MET 200 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.13 3klyA1 PHE 201 H 0.06 0.55 -0.01 -0.55 8.34 8.38 3klyA1 PHE 201 HA -0.16 0.01 0.29 -0.75 4.62 4.00 3klyA1 PHE 201 HB2 0.34 -0.06 0.08 -0.04 3.15 3.46 3klyA1 PHE 201 HB3 0.10 0.10 0.16 -0.04 3.06 3.37 3klyA1 PHE 201 HD2 0.00 0.04 -0.20 -0.04 7.28 7.08 3klyA1 PHE 201 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.12 3klyA1 PHE 201 HZ -0.22 -0.09 -0.06 -0.04 7.32 6.91 3klyA1 VAL 202 H -0.80 0.59 -0.18 -0.55 8.24 7.30 3klyA1 VAL 202 HA -0.60 0.06 0.35 -0.75 4.13 3.19 3klyA1 VAL 202 HB -0.55 0.05 0.13 -0.04 2.12 1.71 3klyA1 VAL 202 HG13 -0.57 0.00 -0.17 -0.04 0.97 0.19 3klyA1 VAL 202 HG23 -1.75 0.01 0.00 -0.04 0.95 -0.83 3klyA1 SER 203 H -0.26 0.59 -0.08 -0.55 8.46 8.16 3klyA1 SER 203 HA -0.11 0.03 0.39 -0.75 4.49 4.05 3klyA1 SER 203 HB2 -0.11 -0.16 -0.12 -0.04 3.95 3.51 3klyA1 SER 203 HB3 -0.13 0.06 -0.01 -0.04 3.93 3.82 3klyA1 SER 204 H -0.32 0.35 -0.52 -0.55 8.46 7.42 3klyA1 SER 204 HA -0.18 0.07 0.60 -0.75 4.49 4.22 3klyA1 SER 204 HB2 -0.96 0.21 0.10 -0.04 3.95 3.27 3klyA1 SER 204 HB3 -1.47 -0.10 0.02 -0.04 3.93 2.34 3klyA1 GLY 205 H -0.15 0.47 -0.33 -0.55 8.43 7.88 3klyA1 GLY 205 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 3klyA1 GLY 205 HA3 0.12 0.02 0.48 -0.51 4.01 4.13 3klyA1 PHE 206 H -0.09 0.31 -0.17 -0.55 8.34 7.84 3klyA1 PHE 206 HA 0.03 0.01 0.52 -0.75 4.62 4.42 3klyA1 PHE 206 HB2 0.27 -0.01 0.03 -0.04 3.15 3.40 3klyA1 PHE 206 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 3klyA1 PHE 206 HD2 0.07 -0.00 -0.12 -0.04 7.28 7.19 3klyA1 PHE 206 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 3klyA1 PHE 206 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 3klyA1 GLU 207 H 0.09 0.31 -0.05 -0.55 8.60 8.40 3klyA1 GLU 207 HA 0.19 0.15 0.54 -0.75 4.29 4.42 3klyA1 GLU 207 HB2 0.02 -0.05 -0.04 -0.04 2.09 1.98 3klyA1 GLU 207 HB3 0.11 -0.05 -0.13 -0.04 1.99 1.88 3klyA1 GLU 207 HG2 0.12 0.20 -0.10 -0.04 2.34 2.52 3klyA1 GLU 207 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3klyA1 HIS 208 H 0.27 0.25 0.11 -0.55 8.41 8.49 3klyA1 HIS 208 HA -0.03 0.18 0.91 -0.75 4.63 4.94 3klyA1 HIS 208 HB2 -0.08 0.16 -0.04 -0.04 3.26 3.26 3klyA1 HIS 208 HB3 0.19 -0.05 0.13 -0.04 3.20 3.42 3klyA1 HIS 208 HD2 -0.25 0.11 -0.07 -0.04 6.97 6.72 3klyA1 HIS 208 HE1 0.10 -0.00 0.01 -0.04 7.75 7.80 3klyA1 CYS 209 H -0.19 0.25 0.08 -0.55 8.50 8.09 3klyA1 CYS 209 HA 0.12 0.12 0.20 -0.75 4.58 4.27 3klyA1 CYS 209 HB2 0.08 0.06 0.03 -0.04 2.97 3.10 3klyA1 CYS 209 HB3 0.03 0.07 -0.08 -0.04 2.97 2.95 3klyA1 ILE 210 H 0.15 0.04 -0.17 -0.55 8.25 7.72 3klyA1 ILE 210 HA 0.08 0.16 0.36 -0.75 4.18 4.02 3klyA1 ILE 210 HB 0.45 -0.02 0.05 -0.04 1.89 2.33 3klyA1 ILE 210 HG12 0.13 -0.08 0.05 -0.04 1.49 1.55 3klyA1 ILE 210 HG13 0.21 -0.12 0.06 -0.04 1.21 1.33 3klyA1 ILE 210 HG23 0.10 0.04 -0.07 -0.04 0.93 0.95 3klyA1 ILE 210 HD13 -0.19 0.04 -0.03 -0.04 0.88 0.66 3klyA1 ALA 211 H 0.66 0.03 -0.17 -0.55 8.40 8.37 3klyA1 ALA 211 HA 0.35 0.08 0.40 -0.75 4.34 4.42 3klyA1 ALA 211 HB3 0.50 0.04 0.06 -0.04 1.41 1.96 3klyA1 ASN 212 H 0.32 0.47 -0.32 -0.55 8.53 8.46 3klyA1 ASN 212 HA 0.10 0.01 0.49 -0.75 4.76 4.60 3klyA1 ASN 212 HB2 0.30 0.11 0.04 -0.04 2.88 3.29 3klyA1 ASN 212 HB3 0.30 -0.03 -0.00 -0.04 2.79 3.02 3klyA1 ASN 212 HD21 0.20 -0.01 -0.13 -0.04 7.03 7.05 3klyA1 ASN 212 HD22 0.22 -0.02 -0.17 -0.04 7.74 7.72 3klyA1 MET 213 H 0.23 0.35 -0.26 -0.55 8.47 8.24 3klyA1 MET 213 HA 0.28 -0.01 0.44 -0.75 4.52 4.48 3klyA1 MET 213 HB2 0.12 0.27 0.18 -0.04 2.15 2.67 3klyA1 MET 213 HB3 0.10 -0.04 0.05 -0.04 2.03 2.10 3klyA1 MET 213 HG2 0.11 -0.05 0.05 -0.04 2.63 2.71 3klyA1 MET 213 HG3 0.11 0.15 0.08 -0.04 2.56 2.86 3klyA1 MET 213 HE3 -0.84 -0.01 -0.04 -0.04 2.10 1.18 3klyA1 PHE 214 H 0.25 0.29 -0.34 -0.55 8.34 7.99 3klyA1 PHE 214 HA -0.01 0.16 0.84 -0.75 4.62 4.86 3klyA1 PHE 214 HB2 0.04 -0.00 0.15 -0.04 3.15 3.30 3klyA1 PHE 214 HB3 0.10 0.10 0.20 -0.04 3.06 3.41 3klyA1 PHE 214 HD2 0.03 0.10 -0.01 -0.04 7.28 7.36 3klyA1 PHE 214 HE2 0.02 0.01 -0.25 -0.04 7.38 7.12 3klyA1 PHE 214 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 3klyA1 GLN 215 H 0.03 0.44 0.11 -0.55 8.47 8.51 3klyA1 GLN 215 HA -0.56 0.02 0.13 -0.75 4.36 3.20 3klyA1 GLN 215 HB2 -0.77 0.02 0.08 -0.04 2.15 1.43 3klyA1 GLN 215 HB3 -0.40 -0.02 0.09 -0.04 2.02 1.65 3klyA1 GLN 215 HG2 -1.16 0.03 -0.10 -0.04 2.40 1.13 3klyA1 GLN 215 HG3 -0.44 -0.01 -0.25 -0.04 2.39 1.65 3klyA1 GLN 215 HE21 -0.09 -0.06 0.05 -0.04 6.97 6.82 3klyA1 GLN 215 HE22 -0.20 0.10 0.06 -0.04 7.69 7.61 3klyA1 VAL 216 H -0.42 0.58 -0.02 -0.55 8.24 7.82 3klyA1 VAL 216 HA -0.38 0.08 0.52 -0.75 4.13 3.59 3klyA1 VAL 216 HB -1.48 0.08 0.06 -0.04 2.12 0.73 3klyA1 VAL 216 HG13 -0.44 -0.02 -0.12 -0.04 0.97 0.35 3klyA1 VAL 216 HG23 -0.26 0.01 0.02 -0.04 0.95 0.68 3klyA1 PRO 217 HA -0.41 -0.02 0.44 -0.51 4.44 3.94 3klyA1 PRO 217 HB2 -0.15 0.13 -0.03 -0.04 2.28 2.19 3klyA1 PRO 217 HB3 0.15 -0.05 0.06 -0.04 2.02 2.14 3klyA1 PRO 217 HG2 0.00 0.40 0.11 -0.04 2.03 2.50 3klyA1 PRO 217 HG3 0.03 -0.09 0.03 -0.04 2.03 1.96 3klyA1 PRO 217 HD2 -0.37 0.11 -0.51 -0.04 3.68 2.87 3klyA1 PRO 217 HD3 -0.97 0.07 0.06 -0.04 3.65 2.76 3klyA1 MET 218 H -0.54 0.59 -0.35 -0.55 8.47 7.62 3klyA1 MET 218 HA -0.36 0.00 0.45 -0.75 4.52 3.85 3klyA1 MET 218 HB2 -1.31 0.13 0.04 -0.04 2.15 0.97 3klyA1 MET 218 HB3 -0.60 0.15 0.06 -0.04 2.03 1.60 3klyA1 MET 218 HG2 -0.22 -0.01 -0.09 -0.04 2.63 2.27 3klyA1 MET 218 HG3 -0.21 -0.05 -0.23 -0.04 2.56 2.04 3klyA1 MET 218 HE3 0.05 -0.02 -0.18 -0.04 2.10 1.91 3klyA1 ALA 219 H -0.34 0.49 -0.18 -0.55 8.40 7.82 3klyA1 ALA 219 HA -0.21 -0.02 0.35 -0.75 4.34 3.70 3klyA1 ALA 219 HB3 -0.18 0.06 0.09 -0.04 1.41 1.33 3klyA1 ILE 220 H -0.31 0.58 -0.11 -0.55 8.25 7.86 3klyA1 ILE 220 HA -0.18 0.08 0.44 -0.75 4.18 3.77 3klyA1 ILE 220 HB -0.49 0.07 0.08 -0.04 1.89 1.50 3klyA1 ILE 220 HG12 -0.34 0.04 -0.44 -0.04 1.49 0.71 3klyA1 ILE 220 HG13 -0.38 0.13 -0.10 -0.04 1.21 0.82 3klyA1 ILE 220 HG23 -0.41 -0.01 -0.14 -0.04 0.93 0.34 3klyA1 ILE 220 HD13 -0.95 -0.03 -0.31 -0.04 0.88 -0.46 3klyA1 GLY 221 H -0.20 0.61 -0.30 -0.55 8.43 7.99 3klyA1 GLY 221 HA2 0.04 -0.03 0.42 -0.51 4.01 3.93 3klyA1 GLY 221 HA3 -0.07 0.08 0.30 -0.51 4.01 3.81 3klyA1 ILE 222 H -0.23 0.58 -0.04 -0.55 8.25 8.01 3klyA1 ILE 222 HA -0.63 -0.02 0.43 -0.75 4.18 3.21 3klyA1 ILE 222 HB -0.33 0.12 0.14 -0.04 1.89 1.77 3klyA1 ILE 222 HG12 -0.44 -0.10 0.00 -0.04 1.49 0.91 3klyA1 ILE 222 HG13 -0.25 0.18 0.03 -0.04 1.21 1.13 3klyA1 ILE 222 HG23 -0.83 -0.02 -0.14 -0.04 0.93 -0.09 3klyA1 ILE 222 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 3klyA1 LYS 223 H -0.18 0.60 -0.13 -0.55 8.42 8.16 3klyA1 LYS 223 HA 0.04 -0.03 0.31 -0.75 4.32 3.89 3klyA1 LYS 223 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 3klyA1 LYS 223 HB3 -0.03 0.13 0.17 -0.04 1.79 2.02 3klyA1 LYS 223 HG2 0.09 0.01 -0.31 -0.04 1.46 1.22 3klyA1 LYS 223 HG3 0.22 -0.11 0.03 -0.04 1.46 1.56 3klyA1 LYS 223 HD2 0.13 -0.08 -0.05 -0.04 1.69 1.65 3klyA1 LYS 223 HD3 0.10 0.02 0.07 -0.04 1.68 1.84 3klyA1 LYS 223 HE2 -0.00 0.11 0.08 -0.04 2.99 3.14 3klyA1 LYS 223 HE3 0.04 -0.09 -0.05 -0.04 2.99 2.84 3klyA1 TYR 224 H -0.00 0.34 -0.34 -0.55 8.29 7.73 3klyA1 TYR 224 HA -0.09 0.05 0.55 -0.75 4.56 4.32 3klyA1 TYR 224 HB2 -0.17 -0.04 0.08 -0.04 3.06 2.89 3klyA1 TYR 224 HB3 -0.33 0.07 0.14 -0.04 2.98 2.81 3klyA1 TYR 224 HD2 -0.96 0.01 -0.03 -0.04 7.15 6.13 3klyA1 TYR 224 HE2 -0.40 -0.04 -0.02 -0.04 6.85 6.35 3klyA1 PHE 225 H -0.08 0.55 0.03 -0.55 8.34 8.29 3klyA1 PHE 225 HA -0.31 0.09 0.59 -0.75 4.62 4.23 3klyA1 PHE 225 HB2 -0.21 0.15 0.10 -0.04 3.15 3.14 3klyA1 PHE 225 HB3 -0.10 -0.07 0.01 -0.04 3.06 2.86 3klyA1 PHE 225 HD2 -0.02 0.05 0.04 -0.04 7.28 7.31 3klyA1 PHE 225 HE2 0.16 -0.04 -0.01 -0.04 7.38 7.45 3klyA1 PHE 225 HZ 0.30 -0.04 -0.02 -0.04 7.32 7.52 3klyA1 ALA 226 H -0.34 0.54 -0.09 -0.55 8.40 7.97 3klyA1 ALA 226 HA -0.30 -0.03 0.43 -0.75 4.34 3.68 3klyA1 ALA 226 HB3 -0.92 -0.02 0.03 -0.04 1.41 0.47 3klyA1 PRO 227 HA 0.09 0.20 0.51 -0.51 4.44 4.73 3klyA1 PRO 227 HB2 0.09 -0.18 0.09 -0.04 2.28 2.25 3klyA1 PRO 227 HB3 0.08 0.13 0.15 -0.04 2.02 2.34 3klyA1 PRO 227 HG2 0.12 -0.08 0.04 -0.04 2.03 2.07 3klyA1 PRO 227 HG3 0.12 0.12 0.10 -0.04 2.03 2.33 3klyA1 PRO 227 HD2 0.13 -0.01 0.18 -0.04 3.68 3.93 3klyA1 PRO 227 HD3 0.23 0.20 0.26 -0.04 3.65 4.30 3klyA1 GLU 228 H 0.13 0.19 0.19 -0.55 8.60 8.56 3klyA1 GLU 228 HA 0.41 0.13 0.33 -0.75 4.29 4.41 3klyA1 GLU 228 HB2 0.11 -0.01 0.13 -0.04 2.09 2.28 3klyA1 GLU 228 HB3 0.14 0.02 0.06 -0.04 1.99 2.18 3klyA1 GLU 228 HG2 0.11 0.01 0.13 -0.04 2.34 2.55 3klyA1 GLU 228 HG3 0.08 0.02 0.07 -0.04 2.34 2.47 3klyA1 SER 229 H 0.11 0.09 -0.21 -0.55 8.46 7.90 3klyA1 SER 229 HA 0.07 0.07 0.39 -0.75 4.49 4.26 3klyA1 SER 229 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 3klyA1 SER 229 HB3 0.06 -0.01 0.08 -0.04 3.93 4.02 3klyA1 PHE 230 H 0.14 0.35 -0.42 -0.55 8.34 7.86 3klyA1 PHE 230 HA -0.11 0.07 0.54 -0.75 4.62 4.37 3klyA1 PHE 230 HB2 -0.10 -0.06 0.06 -0.04 3.15 3.01 3klyA1 PHE 230 HB3 -0.47 0.25 0.03 -0.04 3.06 2.82 3klyA1 PHE 230 HD2 -0.99 -0.01 -0.17 -0.04 7.28 6.08 3klyA1 PHE 230 HE2 -0.61 0.07 -0.03 -0.04 7.38 6.77 3klyA1 PHE 230 HZ -0.28 -0.07 -0.15 -0.04 7.32 6.78 3klyA1 TRP 231 H 0.08 0.29 -0.13 -0.55 7.97 7.67 3klyA1 TRP 231 HA -0.01 0.00 0.31 -0.75 4.62 4.17 3klyA1 TRP 231 HB2 0.07 0.06 0.14 -0.04 3.23 3.45 3klyA1 TRP 231 HB3 0.06 0.11 0.04 -0.04 3.23 3.40 3klyA1 TRP 231 HD1 0.08 -0.06 -0.13 -0.04 7.22 7.07 3klyA1 TRP 231 HE1 -0.02 0.23 -0.10 -0.04 10.20 10.28 3klyA1 TRP 231 HE3 0.12 0.04 -0.50 -0.04 7.59 7.21 3klyA1 TRP 231 HZ2 -0.10 0.27 0.03 -0.04 7.44 7.60 3klyA1 TRP 231 HZ3 0.19 -0.01 -0.26 -0.04 7.13 7.00 3klyA1 TRP 231 HH2 -0.30 0.01 -0.13 -0.04 7.19 6.73 3klyA1 ALA 232 H 0.16 0.44 -0.11 -0.55 8.40 8.34 3klyA1 ALA 232 HA 0.09 0.08 0.40 -0.75 4.34 4.16 3klyA1 ALA 232 HB3 0.07 -0.02 0.06 -0.04 1.41 1.48 3klyA1 MET 233 H -0.04 0.43 -0.18 -0.55 8.47 8.12 3klyA1 MET 233 HA -0.04 0.02 0.48 -0.75 4.52 4.23 3klyA1 MET 233 HB2 -0.05 -0.10 0.11 -0.04 2.15 2.07 3klyA1 MET 233 HB3 -0.05 0.15 0.19 -0.04 2.03 2.28 3klyA1 MET 233 HG2 -0.27 0.06 0.07 -0.04 2.63 2.45 3klyA1 MET 233 HG3 -0.16 0.19 -0.25 -0.04 2.56 2.30 3klyA1 MET 233 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.91 3klyA1 THR 234 H -0.27 0.50 -0.10 -0.55 8.28 7.87 3klyA1 THR 234 HA -0.15 0.13 0.66 -0.75 4.39 4.28 3klyA1 THR 234 HB -0.18 -0.08 0.04 -0.04 4.32 4.06 3klyA1 THR 234 HG23 -0.83 0.04 0.03 -0.04 1.22 0.42 3klyA1 GLY 235 H -0.00 0.32 -0.37 -0.55 8.43 7.83 3klyA1 GLY 235 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 3klyA1 GLY 235 HA3 0.02 0.01 0.50 -0.51 4.01 4.03 3klyA1 ALA 236 H 0.13 0.01 -0.35 -0.55 8.40 7.65 3klyA1 ALA 236 HA 0.19 0.12 0.71 -0.75 4.34 4.61 3klyA1 ALA 236 HB3 0.48 -0.01 -0.01 -0.04 1.41 1.84 3klyA1 ASN 237 H 0.22 0.21 0.16 -0.55 8.53 8.57 3klyA1 ASN 237 HA -0.26 0.21 0.63 -0.75 4.76 4.58 3klyA1 ASN 237 HB2 -0.18 -0.10 0.11 -0.04 2.88 2.67 3klyA1 ASN 237 HB3 -0.03 0.19 -0.11 -0.04 2.79 2.79 3klyA1 ASN 237 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 3klyA1 ASN 237 HD22 0.00 0.13 -0.11 -0.04 7.74 7.72 3klyA1 ILE 238 H -0.72 0.20 0.13 -0.55 8.25 7.31 3klyA1 ILE 238 HA -0.58 0.15 0.19 -0.75 4.18 3.19 3klyA1 ILE 238 HB -0.86 0.02 0.13 -0.04 1.89 1.14 3klyA1 ILE 238 HG12 -0.10 -0.04 -0.00 -0.04 1.49 1.31 3klyA1 ILE 238 HG13 -0.26 0.06 0.04 -0.04 1.21 1.01 3klyA1 ILE 238 HG23 -0.21 -0.02 -0.12 -0.04 0.93 0.55 3klyA1 ILE 238 HD13 -0.08 0.03 -0.00 -0.04 0.88 0.78 3klyA1 ALA 239 H -0.17 0.07 -0.19 -0.55 8.40 7.56 3klyA1 ALA 239 HA -0.06 0.09 0.37 -0.75 4.34 3.98 3klyA1 ALA 239 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 3klyA1 GLN 240 H -0.06 0.27 -0.35 -0.55 8.47 7.78 3klyA1 GLN 240 HA -0.14 0.07 0.52 -0.75 4.36 4.04 3klyA1 GLN 240 HB2 -0.30 0.15 0.04 -0.04 2.15 1.99 3klyA1 GLN 240 HB3 -0.40 0.00 0.12 -0.04 2.02 1.70 3klyA1 GLN 240 HG2 -0.08 0.01 0.03 -0.04 2.40 2.32 3klyA1 GLN 240 HG3 -0.05 -0.10 0.04 -0.04 2.39 2.24 3klyA1 GLN 240 HE21 0.02 0.07 0.03 -0.04 6.97 7.06 3klyA1 GLN 240 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.63 3klyA1 TYR 241 H 0.07 0.58 -0.46 -0.55 8.29 7.92 3klyA1 TYR 241 HA 0.05 0.17 0.89 -0.75 4.56 4.92 3klyA1 TYR 241 HB2 0.08 0.11 0.09 -0.04 3.06 3.30 3klyA1 TYR 241 HB3 0.08 -0.04 0.17 -0.04 2.98 3.14 3klyA1 TYR 241 HD2 0.12 0.04 -0.08 -0.04 7.15 7.19 3klyA1 TYR 241 HE2 0.27 -0.04 -0.11 -0.04 6.85 6.94 3klyA1 ALA 242 H 0.01 0.32 -0.20 -0.55 8.40 7.99 3klyA1 ALA 242 HA 0.03 0.11 0.30 -0.75 4.34 4.03 3klyA1 ALA 242 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 3klyA1 ASP 243 H 0.05 0.10 -0.39 -0.55 8.40 7.61 3klyA1 ASP 243 HA 0.02 0.05 0.48 -0.75 4.63 4.43 3klyA1 ASP 243 HB2 -0.04 0.03 0.02 -0.04 2.71 2.69 3klyA1 ASP 243 HB3 0.15 -0.00 0.03 -0.04 2.70 2.83 3klyA1 LEU 244 H 0.05 0.46 -0.41 -0.55 8.37 7.92 3klyA1 LEU 244 HA -0.07 0.03 0.46 -0.75 4.35 4.02 3klyA1 LEU 244 HB2 0.08 0.29 0.20 -0.04 1.64 2.17 3klyA1 LEU 244 HB3 -0.05 -0.04 0.15 -0.04 1.64 1.66 3klyA1 LEU 244 HG -0.11 -0.07 -0.21 -0.04 1.64 1.21 3klyA1 LEU 244 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3klyA1 LEU 244 HD23 0.12 -0.00 -0.00 -0.04 0.89 0.96 3klyA1 ASN 245 H -0.08 0.40 0.27 -0.55 8.53 8.57 3klyA1 ASN 245 HA -0.19 0.15 0.50 -0.75 4.76 4.48 3klyA1 ASN 245 HB2 0.01 -0.12 0.15 -0.04 2.88 2.88 3klyA1 ASN 245 HB3 -0.02 0.27 -0.16 -0.04 2.79 2.83 3klyA1 ASN 245 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 3klyA1 ASN 245 HD22 0.00 0.34 -0.15 -0.04 7.74 7.88 3klyA1 PHE 246 H 0.10 0.22 0.15 -0.55 8.34 8.26 3klyA1 PHE 246 HA 0.16 0.10 0.31 -0.75 4.62 4.44 3klyA1 PHE 246 HB2 0.04 0.01 0.14 -0.04 3.15 3.29 3klyA1 PHE 246 HB3 0.08 0.02 0.02 -0.04 3.06 3.15 3klyA1 PHE 246 HD2 0.11 -0.02 0.04 -0.04 7.28 7.37 3klyA1 PHE 246 HE2 -0.01 0.05 -0.01 -0.04 7.38 7.36 3klyA1 PHE 246 HZ -0.05 0.06 -0.01 -0.04 7.32 7.28 3klyA1 VAL 247 H 0.14 0.11 -0.07 -0.55 8.24 7.88 3klyA1 VAL 247 HA 0.08 0.08 0.50 -0.75 4.13 4.03 3klyA1 VAL 247 HB 0.05 0.00 0.10 -0.04 2.12 2.23 3klyA1 VAL 247 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 3klyA1 VAL 247 HG23 0.06 0.01 0.05 -0.04 0.95 1.03 3klyA1 ASN 248 H 0.04 0.13 -0.16 -0.55 8.53 8.00 3klyA1 ASN 248 HA 0.02 0.02 0.44 -0.75 4.76 4.48 3klyA1 ASN 248 HB2 -0.00 0.12 0.18 -0.04 2.88 3.14 3klyA1 ASN 248 HB3 -0.04 0.08 0.08 -0.04 2.79 2.87 3klyA1 ASN 248 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 3klyA1 ASN 248 HD22 -0.02 0.48 0.21 -0.04 7.74 8.36 3klyA1 PHE 249 H 0.16 0.39 -0.19 -0.55 8.34 8.15 3klyA1 PHE 249 HA -0.04 0.09 0.39 -0.75 4.62 4.31 3klyA1 PHE 249 HB2 -0.10 0.05 0.03 -0.04 3.15 3.09 3klyA1 PHE 249 HB3 0.02 0.05 0.17 -0.04 3.06 3.26 3klyA1 PHE 249 HD2 0.09 0.01 -0.00 -0.04 7.28 7.34 3klyA1 PHE 249 HE2 0.07 -0.00 -0.08 -0.04 7.38 7.32 3klyA1 PHE 249 HZ 0.04 -0.02 -0.29 -0.04 7.32 7.01 3klyA1 ILE 250 H 0.01 0.61 -0.01 -0.55 8.25 8.31 3klyA1 ILE 250 HA -0.46 -0.06 0.38 -0.75 4.18 3.29 3klyA1 ILE 250 HB -0.01 0.10 0.22 -0.04 1.89 2.16 3klyA1 ILE 250 HG12 -0.17 -0.05 0.04 -0.04 1.49 1.28 3klyA1 ILE 250 HG13 0.01 0.08 0.12 -0.04 1.21 1.37 3klyA1 ILE 250 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3klyA1 ILE 250 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 3klyA1 VAL 251 H -0.01 0.58 -0.00 -0.55 8.24 8.26 3klyA1 VAL 251 HA 0.02 0.01 0.43 -0.75 4.13 3.83 3klyA1 VAL 251 HB 0.02 0.11 0.15 -0.04 2.12 2.36 3klyA1 VAL 251 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 3klyA1 VAL 251 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 3klyA1 ASN 252 H 0.01 0.55 0.03 -0.55 8.53 8.57 3klyA1 ASN 252 HA 0.04 0.01 0.43 -0.75 4.76 4.49 3klyA1 ASN 252 HB2 -0.02 0.22 0.17 -0.04 2.88 3.20 3klyA1 ASN 252 HB3 -0.02 0.05 0.09 -0.04 2.79 2.87 3klyA1 ASN 252 HD21 -0.01 -0.11 0.06 -0.04 7.03 6.94 3klyA1 ASN 252 HD22 -0.06 0.11 0.13 -0.04 7.74 7.87 3klyA1 ASN 253 H -0.04 0.28 -0.23 -0.55 8.53 7.99 3klyA1 ASN 253 HA 0.03 0.19 1.10 -0.75 4.76 5.33 3klyA1 ASN 253 HB2 0.10 0.14 -0.03 -0.04 2.88 3.05 3klyA1 ASN 253 HB3 0.20 0.06 0.20 -0.04 2.79 3.21 3klyA1 ASN 253 HD21 0.19 -0.13 -0.01 -0.04 7.03 7.04 3klyA1 ASN 253 HD22 0.14 0.51 0.14 -0.04 7.74 8.49 3klyA1 LEU 254 H -0.27 0.62 0.25 -0.55 8.37 8.42 3klyA1 LEU 254 HA -0.08 -0.04 0.18 -0.75 4.35 3.67 3klyA1 LEU 254 HB2 -0.88 0.05 0.05 -0.04 1.64 0.82 3klyA1 LEU 254 HB3 -0.26 0.05 0.09 -0.04 1.64 1.47 3klyA1 LEU 254 HG -0.50 0.02 -0.04 -0.04 1.64 1.08 3klyA1 LEU 254 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.77 3klyA1 LEU 254 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 3klyA1 ILE 255 H -0.09 0.58 -0.01 -0.55 8.25 8.18 3klyA1 ILE 255 HA -0.01 -0.02 0.49 -0.75 4.18 3.89 3klyA1 ILE 255 HB 0.04 0.22 0.17 -0.04 1.89 2.28 3klyA1 ILE 255 HG12 -0.01 0.25 0.04 -0.04 1.49 1.72 3klyA1 ILE 255 HG13 0.04 -0.05 0.02 -0.04 1.21 1.18 3klyA1 ILE 255 HG23 0.16 -0.03 -0.11 -0.04 0.93 0.91 3klyA1 ILE 255 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 3klyA1 PRO 256 HA -0.39 -0.00 0.41 -0.51 4.44 3.95 3klyA1 PRO 256 HB2 -0.30 0.03 -0.14 -0.04 2.28 1.83 3klyA1 PRO 256 HB3 -1.17 0.01 0.10 -0.04 2.02 0.92 3klyA1 PRO 256 HG2 -0.22 0.29 -0.17 -0.04 2.03 1.88 3klyA1 PRO 256 HG3 -0.69 -0.01 0.03 -0.04 2.03 1.32 3klyA1 PRO 256 HD2 -0.12 0.14 -0.63 -0.04 3.68 3.03 3klyA1 PRO 256 HD3 -0.08 0.22 0.04 -0.04 3.65 3.79 3klyA1 VAL 257 H -0.08 0.73 -0.20 -0.55 8.24 8.15 3klyA1 VAL 257 HA -0.07 0.10 0.42 -0.75 4.13 3.82 3klyA1 VAL 257 HB 0.01 0.07 -0.02 -0.04 2.12 2.15 3klyA1 VAL 257 HG13 0.01 -0.03 -0.31 -0.04 0.97 0.60 3klyA1 VAL 257 HG23 0.04 0.06 0.00 -0.04 0.95 1.01 3klyA1 THR 258 H -0.01 0.65 -0.14 -0.55 8.28 8.23 3klyA1 THR 258 HA 0.04 -0.11 0.42 -0.75 4.39 3.99 3klyA1 THR 258 HB -0.00 0.13 0.22 -0.04 4.32 4.63 3klyA1 THR 258 HG23 -0.13 -0.04 -0.06 -0.04 1.22 0.95 3klyA1 LEU 259 H 0.04 0.63 -0.12 -0.55 8.37 8.37 3klyA1 LEU 259 HA 0.13 -0.02 0.43 -0.75 4.35 4.14 3klyA1 LEU 259 HB2 0.21 0.11 0.19 -0.04 1.64 2.12 3klyA1 LEU 259 HB3 0.34 -0.05 0.02 -0.04 1.64 1.91 3klyA1 LEU 259 HG 0.11 0.09 0.06 -0.04 1.64 1.86 3klyA1 LEU 259 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.08 3klyA1 LEU 259 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 3klyA1 GLY 260 H -0.00 0.66 -0.08 -0.55 8.43 8.46 3klyA1 GLY 260 HA2 -0.83 -0.04 0.42 -0.51 4.01 3.05 3klyA1 GLY 260 HA3 -0.47 0.16 0.40 -0.51 4.01 3.59 3klyA1 ASN 261 H -0.11 0.67 -0.09 -0.55 8.53 8.46 3klyA1 ASN 261 HA -0.16 0.12 0.51 -0.75 4.76 4.47 3klyA1 ASN 261 HB2 -0.02 0.14 0.21 -0.04 2.88 3.17 3klyA1 ASN 261 HB3 -0.13 -0.10 0.07 -0.04 2.79 2.59 3klyA1 ASN 261 HD21 -0.18 0.34 0.36 -0.04 7.03 7.51 3klyA1 ASN 261 HD22 -0.19 0.33 0.23 -0.04 7.74 8.07 3klyA1 ILE 262 H -0.00 0.52 -0.18 -0.55 8.25 8.03 3klyA1 ILE 262 HA -0.10 0.04 0.46 -0.75 4.18 3.82 3klyA1 ILE 262 HB 0.12 0.18 0.23 -0.04 1.89 2.38 3klyA1 ILE 262 HG12 -0.31 -0.03 0.05 -0.04 1.49 1.15 3klyA1 ILE 262 HG13 0.08 0.16 0.10 -0.04 1.21 1.51 3klyA1 ILE 262 HG23 0.32 -0.03 -0.09 -0.04 0.93 1.10 3klyA1 ILE 262 HD13 0.18 -0.03 -0.03 -0.04 0.88 0.96 3klyA1 VAL 263 H 0.04 0.60 0.00 -0.55 8.24 8.33 3klyA1 VAL 263 HA 0.13 -0.00 0.48 -0.75 4.13 3.98 3klyA1 VAL 263 HB -0.00 0.10 0.15 -0.04 2.12 2.33 3klyA1 VAL 263 HG13 0.16 -0.01 -0.04 -0.04 0.97 1.03 3klyA1 VAL 263 HG23 0.30 0.02 0.05 -0.04 0.95 1.28 3klyA1 GLY 264 H -0.08 0.54 -0.24 -0.55 8.43 8.10 3klyA1 GLY 264 HA2 -0.03 0.00 0.48 -0.51 4.01 3.95 3klyA1 GLY 264 HA3 -0.10 0.14 0.39 -0.51 4.01 3.93 3klyA1 GLY 265 H -0.02 0.51 -0.11 -0.55 8.43 8.26 3klyA1 GLY 265 HA2 0.05 0.06 0.67 -0.51 4.01 4.28 3klyA1 GLY 265 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 3klyA1 GLY 266 H 0.11 0.55 -0.03 -0.55 8.43 8.51 3klyA1 GLY 266 HA2 0.16 0.01 0.43 -0.51 4.01 4.11 3klyA1 GLY 266 HA3 0.16 0.06 0.34 -0.51 4.01 4.06 3klyA1 VAL 267 H 0.11 0.65 -0.07 -0.55 8.24 8.38 3klyA1 VAL 267 HA 0.11 0.01 0.52 -0.75 4.13 4.02 3klyA1 VAL 267 HB 0.08 0.10 0.17 -0.04 2.12 2.42 3klyA1 VAL 267 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 3klyA1 VAL 267 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 3klyA1 PHE 268 H 0.23 0.40 -0.22 -0.55 8.34 8.20 3klyA1 PHE 268 HA 0.01 0.02 0.47 -0.75 4.62 4.37 3klyA1 PHE 268 HB2 -0.01 0.08 0.20 -0.04 3.15 3.37 3klyA1 PHE 268 HB3 0.05 0.11 0.21 -0.04 3.06 3.39 3klyA1 PHE 268 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 3klyA1 PHE 268 HE2 -0.33 -0.00 -0.07 -0.04 7.38 6.94 3klyA1 PHE 268 HZ -0.87 0.01 -0.04 -0.04 7.32 6.38 3klyA1 VAL 269 H 0.32 0.62 -0.14 -0.55 8.24 8.50 3klyA1 VAL 269 HA 0.45 0.00 0.41 -0.75 4.13 4.25 3klyA1 VAL 269 HB 0.19 0.06 0.18 -0.04 2.12 2.51 3klyA1 VAL 269 HG13 0.03 -0.00 -0.31 -0.04 0.97 0.64 3klyA1 VAL 269 HG23 0.35 0.01 0.06 -0.04 0.95 1.33 3klyA1 GLY 270 H 0.14 0.82 0.01 -0.55 8.43 8.85 3klyA1 GLY 270 HA2 0.07 -0.02 0.45 -0.51 4.01 4.00 3klyA1 GLY 270 HA3 0.18 0.05 0.36 -0.51 4.01 4.09 3klyA1 MET 271 H 0.11 0.55 -0.31 -0.55 8.47 8.27 3klyA1 MET 271 HA 0.19 -0.03 0.44 -0.75 4.52 4.37 3klyA1 MET 271 HB2 -0.02 0.12 0.16 -0.04 2.15 2.37 3klyA1 MET 271 HB3 -0.23 0.18 0.20 -0.04 2.03 2.14 3klyA1 MET 271 HG2 -0.16 -0.02 0.00 -0.04 2.63 2.41 3klyA1 MET 271 HG3 -0.09 -0.03 -0.08 -0.04 2.56 2.31 3klyA1 MET 271 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 3klyA1 TRP 272 H 0.01 0.71 0.09 -0.55 7.97 8.24 3klyA1 TRP 272 HA -0.30 -0.03 0.41 -0.75 4.62 3.95 3klyA1 TRP 272 HB2 -0.48 0.06 0.13 -0.04 3.23 2.90 3klyA1 TRP 272 HB3 -0.05 0.06 0.20 -0.04 3.23 3.39 3klyA1 TRP 272 HD1 -0.13 -0.05 0.11 -0.04 7.22 7.12 3klyA1 TRP 272 HE1 0.30 -0.00 -0.01 -0.04 10.20 10.44 3klyA1 TRP 272 HE3 0.36 -0.00 -0.03 -0.04 7.59 7.88 3klyA1 TRP 272 HZ2 0.62 0.01 -0.01 -0.04 7.44 8.01 3klyA1 TRP 272 HZ3 0.46 -0.03 -0.02 -0.04 7.13 7.50 3klyA1 TRP 272 HH2 0.56 -0.01 -0.01 -0.04 7.19 7.69 3klyA1 TYR 273 H 0.19 0.83 -0.13 -0.55 8.29 8.63 3klyA1 TYR 273 HA -0.19 0.00 0.42 -0.75 4.56 4.04 3klyA1 TYR 273 HB2 -0.24 -0.02 0.11 -0.04 3.06 2.87 3klyA1 TYR 273 HB3 -0.25 0.10 0.16 -0.04 2.98 2.96 3klyA1 TYR 273 HD2 -0.63 0.07 -0.05 -0.04 7.15 6.49 3klyA1 TYR 273 HE2 -0.64 -0.03 -0.03 -0.04 6.85 6.12 3klyA1 TRP 274 H 0.27 0.56 -0.08 -0.55 7.97 8.17 3klyA1 TRP 274 HA 0.02 -0.01 0.39 -0.75 4.62 4.27 3klyA1 TRP 274 HB2 0.05 0.16 0.24 -0.04 3.23 3.64 3klyA1 TRP 274 HB3 0.05 -0.06 -0.01 -0.04 3.23 3.17 3klyA1 TRP 274 HD1 0.06 0.07 -0.10 -0.04 7.22 7.21 3klyA1 TRP 274 HE1 0.03 -0.06 -0.00 -0.04 10.20 10.13 3klyA1 TRP 274 HE3 0.19 0.01 0.06 -0.04 7.59 7.80 3klyA1 TRP 274 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.36 3klyA1 TRP 274 HZ3 0.10 0.00 -0.00 -0.04 7.13 7.19 3klyA1 TRP 274 HH2 -0.04 -0.02 -0.00 -0.04 7.19 7.09 3klyA1 LEU 275 H 0.19 0.48 -0.17 -0.55 8.37 8.33 3klyA1 LEU 275 HA 0.14 0.06 0.55 -0.75 4.35 4.35 3klyA1 LEU 275 HB2 0.09 0.09 0.11 -0.04 1.64 1.89 3klyA1 LEU 275 HB3 0.07 -0.02 0.03 -0.04 1.64 1.67 3klyA1 LEU 275 HG 0.10 0.00 0.00 -0.04 1.64 1.70 3klyA1 LEU 275 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 3klyA1 LEU 275 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 3klyA1 ILE 276 H 0.08 0.43 -0.06 -0.55 8.25 8.14 3klyA1 ILE 276 HA 0.06 0.08 0.59 -0.75 4.18 4.16 3klyA1 ILE 276 HB 0.14 0.02 0.14 -0.04 1.89 2.15 3klyA1 ILE 276 HG12 0.04 -0.05 0.04 -0.04 1.49 1.48 3klyA1 ILE 276 HG13 -0.01 -0.01 0.10 -0.04 1.21 1.25 3klyA1 ILE 276 HG23 -0.20 0.02 -0.03 -0.04 0.93 0.69 3klyA1 ILE 276 HD13 0.12 -0.00 0.07 -0.04 0.88 1.03 3klyA1 TYR 277 H 0.02 0.19 -0.65 -0.55 8.29 7.30 3klyA1 TYR 277 HA -0.20 0.05 0.64 -0.75 4.56 4.30 3klyA1 TYR 277 HB2 -0.76 -0.00 0.07 -0.04 3.06 2.33 3klyA1 TYR 277 HB3 -0.16 0.16 0.14 -0.04 2.98 3.07 3klyA1 TYR 277 HD2 0.10 0.05 0.00 -0.04 7.15 7.26 3klyA1 TYR 277 HE2 0.16 -0.04 0.01 -0.04 6.85 6.95 3klyA1 LEU 278 H 0.03 0.34 -0.54 -0.55 8.37 7.66 3klyA1 LEU 278 HA -0.16 0.17 0.67 -0.75 4.35 4.28 3klyA1 LEU 278 HB2 0.06 0.11 0.15 -0.04 1.64 1.92 3klyA1 LEU 278 HB3 0.01 -0.07 0.08 -0.04 1.64 1.62 3klyA1 LEU 278 HG 0.29 0.17 -0.11 -0.04 1.64 1.95 3klyA1 LEU 278 HD13 0.11 -0.04 -0.03 -0.04 0.93 0.93 3klyA1 LEU 278 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88