============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 26.051 27.454 0.030 -99.200 -91.000 HIS 4 0.900 14.604 31.766 2.514 -99.200 -91.000 PHE 5 1.000 21.393 33.805 7.298 -99.200 -91.000 HIS 9 0.900 10.543 46.734 8.376 -99.200 -91.000 HIS 13 0.900 14.197 52.377 10.739 -99.200 -91.000 TRP 16 1.040 14.001 51.556 3.972 -99.200 -91.000 TRP6 16 1.020 15.365 52.778 5.448 -99.200 -91.000 TRP 18 1.040 16.982 44.091 6.979 -99.200 -91.000 TRP6 18 1.020 18.304 43.506 8.845 -99.200 -91.000 HIS 19 0.900 21.592 50.180 1.374 -99.200 -91.000 HIS 30 0.900 24.609 32.031 3.980 -99.200 -91.000 PHE 53 1.000 5.275 44.934 17.215 -99.200 -91.000 TYR 56 0.840 5.182 46.492 12.401 -99.200 -91.000 PHE 63 1.000 9.459 34.252 3.635 -99.200 -91.000 TYR 92 0.840 3.364 30.081 10.192 -99.200 -91.000 PHE 101 1.000 15.752 37.444 19.430 -99.200 -91.000 HIS 102 0.900 21.570 44.067 13.353 -99.200 -91.000 HIS 111 0.900 8.809 39.162 33.552 -99.200 -91.000 TYR 115 0.840 9.716 42.441 32.195 -99.200 -91.000 PHE 124 1.000 17.262 57.049 23.900 -99.200 -91.000 TRP 127 1.040 12.186 57.387 22.632 -99.200 -91.000 TRP6 127 1.020 11.835 55.691 21.033 -99.200 -91.000 TYR 132 0.840 6.072 60.503 20.630 -99.200 -91.000 PHE 133 1.000 0.569 59.298 13.907 -99.200 -91.000 TYR 135 0.840 -3.237 54.391 14.430 -99.200 -91.000 PHE 149 1.000 13.835 64.000 8.965 -99.200 -91.000 TYR 157 0.840 19.744 55.269 10.396 -99.200 -91.000 TYR 165 0.840 20.643 61.797 9.188 -99.200 -91.000 PHE 178 1.000 0.865 48.768 16.160 -99.200 -91.000 PHE 187 1.000 2.079 36.985 30.454 -99.200 -91.000 PHE 188 1.000 5.458 37.558 22.381 -99.200 -91.000 TYR 193 0.840 10.242 34.394 22.006 -99.200 -91.000 TYR 200 0.840 20.749 40.700 23.001 -99.200 -91.000 TRP 202 1.040 25.705 42.852 23.232 -99.200 -91.000 TRP6 202 1.020 26.177 44.513 24.826 -99.200 -91.000 PHE 209 1.000 16.755 48.780 21.145 -99.200 -91.000 PHE 213 1.000 16.203 47.389 26.314 -99.200 -91.000 TRP 216 1.040 16.579 44.569 32.798 -99.200 -91.000 TRP6 216 1.020 14.785 44.137 31.334 -99.200 -91.000 TYR 221 0.840 13.484 34.218 26.951 -99.200 -91.000 TYR 227 0.840 28.028 34.982 17.609 -99.200 -91.000 HIS 234 0.900 19.471 50.679 17.335 -99.200 -91.000 TYR 255 0.840 22.262 27.775 16.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4yasA1 ALA 2 HA -0.29 -0.12 0.15 -0.75 4.34 3.32 4yasA1 ALA 2 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.27 4yasA1 PHE 3 H -0.08 0.09 0.10 -0.55 8.34 7.89 4yasA1 PHE 3 HA 0.20 0.15 0.75 -0.75 4.62 4.97 4yasA1 PHE 3 HB2 0.03 -0.08 0.05 -0.04 3.15 3.11 4yasA1 PHE 3 HB3 0.05 0.06 0.00 -0.04 3.06 3.14 4yasA1 PHE 3 HD2 -0.12 0.02 -0.08 -0.04 7.28 7.05 4yasA1 PHE 3 HE2 -0.06 0.03 0.02 -0.04 7.38 7.33 4yasA1 PHE 3 HZ -0.04 -0.07 -0.01 -0.04 7.32 7.15 4yasA1 ALA 4 H 0.68 0.16 0.16 -0.55 8.40 8.85 4yasA1 ALA 4 HA 0.01 0.23 0.81 -0.75 4.34 4.63 4yasA1 ALA 4 HB3 -0.46 0.02 -0.06 -0.04 1.41 0.86 4yasA1 HIS 5 H -0.07 0.27 0.16 -0.55 8.41 8.23 4yasA1 HIS 5 HA -0.03 0.29 0.99 -0.75 4.63 5.12 4yasA1 HIS 5 HB2 -0.01 0.00 0.06 -0.04 3.26 3.27 4yasA1 HIS 5 HB3 -0.04 0.10 0.25 -0.04 3.20 3.46 4yasA1 HIS 5 HD2 0.01 0.19 -0.35 -0.04 6.97 6.77 4yasA1 HIS 5 HE1 0.28 0.01 -0.11 -0.04 7.75 7.88 4yasA1 PHE 6 H 0.20 0.56 0.20 -0.55 8.34 8.75 4yasA1 PHE 6 HA -0.10 0.26 0.81 -0.75 4.62 4.84 4yasA1 PHE 6 HB2 -0.11 -0.02 0.12 -0.04 3.15 3.09 4yasA1 PHE 6 HB3 -0.22 -0.06 -0.07 -0.04 3.06 2.68 4yasA1 PHE 6 HD2 -0.15 0.06 -0.10 -0.04 7.28 7.05 4yasA1 PHE 6 HE2 -0.73 0.02 -0.09 -0.04 7.38 6.54 4yasA1 PHE 6 HZ -0.25 0.25 -0.12 -0.04 7.32 7.16 4yasA1 VAL 7 H -0.11 0.68 0.29 -0.55 8.24 8.55 4yasA1 VAL 7 HA -0.26 0.21 0.98 -0.75 4.13 4.31 4yasA1 VAL 7 HB -0.21 -0.06 0.14 -0.04 2.12 1.95 4yasA1 VAL 7 HG13 -0.48 -0.02 -0.10 -0.04 0.97 0.33 4yasA1 VAL 7 HG23 -0.26 0.03 -0.19 -0.04 0.95 0.49 4yasA1 LEU 8 H -0.39 0.65 0.30 -0.55 8.37 8.38 4yasA1 LEU 8 HA -0.74 0.22 0.85 -0.75 4.35 3.92 4yasA1 LEU 8 HB2 -1.07 -0.07 0.17 -0.04 1.64 0.63 4yasA1 LEU 8 HB3 -2.99 -0.06 0.01 -0.04 1.64 -1.44 4yasA1 LEU 8 HG -0.46 0.11 -0.13 -0.04 1.64 1.11 4yasA1 LEU 8 HD13 -0.55 -0.02 -0.09 -0.04 0.93 0.23 4yasA1 LEU 8 HD23 -0.69 0.01 -0.19 -0.04 0.89 -0.02 4yasA1 ILE 9 H -0.20 0.66 0.38 -0.55 8.25 8.53 4yasA1 ILE 9 HA -0.07 0.08 0.84 -0.75 4.18 4.28 4yasA1 ILE 9 HB -0.05 -0.05 0.19 -0.04 1.89 1.95 4yasA1 ILE 9 HG12 -0.15 -0.02 -0.18 -0.04 1.49 1.10 4yasA1 ILE 9 HG13 -0.19 0.00 -0.51 -0.04 1.21 0.47 4yasA1 ILE 9 HG23 -0.13 0.03 -0.07 -0.04 0.93 0.72 4yasA1 ILE 9 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.57 4yasA1 HIS 10 H 0.09 0.18 0.05 -0.55 8.41 8.19 4yasA1 HIS 10 HA 0.00 0.03 0.52 -0.75 4.63 4.43 4yasA1 HIS 10 HB2 -0.18 -0.08 0.04 -0.04 3.26 3.00 4yasA1 HIS 10 HB3 -0.07 0.08 -0.14 -0.04 3.20 3.03 4yasA1 HIS 10 HD2 0.07 0.33 -0.06 -0.04 6.97 7.27 4yasA1 HIS 10 HE1 0.19 0.06 -0.15 -0.04 7.75 7.81 4yasA1 THR 11 H -0.06 0.06 0.14 -0.55 8.28 7.87 4yasA1 THR 11 HA 0.18 0.10 0.70 -0.75 4.39 4.62 4yasA1 THR 11 HB -0.10 0.09 0.03 -0.04 4.32 4.30 4yasA1 THR 11 HG23 -0.35 0.08 -0.06 -0.04 1.22 0.85 4yasA1 ILE 12 H 0.30 0.01 0.17 -0.55 8.25 8.18 4yasA1 ILE 12 HA 0.34 0.13 0.38 -0.75 4.18 4.27 4yasA1 ILE 12 HB 0.08 -0.03 0.09 -0.04 1.89 1.99 4yasA1 ILE 12 HG12 0.29 -0.08 0.09 -0.04 1.49 1.75 4yasA1 ILE 12 HG13 0.28 0.02 -0.10 -0.04 1.21 1.37 4yasA1 ILE 12 HG23 0.13 0.03 0.10 -0.04 0.93 1.15 4yasA1 ILE 12 HD13 0.18 0.01 -0.19 -0.04 0.88 0.85 4yasA1 CYS 13 H 0.21 0.19 0.17 -0.55 8.50 8.51 4yasA1 CYS 13 HA 0.17 0.19 0.32 -0.75 4.58 4.51 4yasA1 CYS 13 HB2 0.31 0.13 0.13 -0.04 2.97 3.51 4yasA1 CYS 13 HB3 0.16 0.03 0.26 -0.04 2.97 3.37 4yasA1 HIS 14 H 0.35 0.30 -0.43 -0.55 8.41 8.08 4yasA1 HIS 14 HA 0.29 0.19 0.79 -0.75 4.63 5.15 4yasA1 HIS 14 HB2 -0.09 0.10 0.03 -0.04 3.26 3.27 4yasA1 HIS 14 HB3 -0.66 -0.15 0.20 -0.04 3.20 2.55 4yasA1 HIS 14 HD2 -0.41 -0.04 0.00 -0.04 6.97 6.48 4yasA1 HIS 14 HE1 0.22 -0.03 -0.06 -0.04 7.75 7.83 4yasA1 GLY 15 H -1.05 0.20 0.21 -0.55 8.43 7.25 4yasA1 GLY 15 HA2 -1.15 0.16 0.46 -0.51 4.01 2.97 4yasA1 GLY 15 HA3 -0.13 0.02 0.42 -0.51 4.01 3.81 4yasA1 ALA 16 H 0.03 0.22 0.10 -0.55 8.40 8.20 4yasA1 ALA 16 HA 0.32 0.08 0.37 -0.75 4.34 4.36 4yasA1 ALA 16 HB3 0.16 0.05 -0.20 -0.04 1.41 1.38 4yasA1 TRP 17 H 0.14 0.06 -0.36 -0.55 7.97 7.26 4yasA1 TRP 17 HA 0.09 0.11 0.27 -0.75 4.62 4.34 4yasA1 TRP 17 HB2 -0.05 0.05 0.00 -0.04 3.23 3.20 4yasA1 TRP 17 HB3 -0.01 0.05 0.04 -0.04 3.23 3.26 4yasA1 TRP 17 HD1 -0.04 -0.04 -0.02 -0.04 7.22 7.08 4yasA1 TRP 17 HE1 -0.08 0.12 -0.16 -0.04 10.20 10.03 4yasA1 TRP 17 HE3 0.02 -0.01 -0.38 -0.04 7.59 7.18 4yasA1 TRP 17 HZ2 -0.21 0.15 -0.07 -0.04 7.44 7.27 4yasA1 TRP 17 HZ3 0.11 -0.00 -0.15 -0.04 7.13 7.04 4yasA1 TRP 17 HH2 -0.11 0.01 -0.04 -0.04 7.19 7.01 4yasA1 ILE 18 H -0.95 0.41 -0.30 -0.55 8.25 6.86 4yasA1 ILE 18 HA -0.15 0.07 0.38 -0.75 4.18 3.72 4yasA1 ILE 18 HB -1.13 -0.03 0.12 -0.04 1.89 0.81 4yasA1 ILE 18 HG12 -0.67 -0.03 0.01 -0.04 1.49 0.76 4yasA1 ILE 18 HG13 -0.69 -0.03 -0.02 -0.04 1.21 0.43 4yasA1 ILE 18 HG23 -1.27 0.04 -0.05 -0.04 0.93 -0.39 4yasA1 ILE 18 HD13 -0.07 0.01 0.02 -0.04 0.88 0.80 4yasA1 TRP 19 H -0.02 0.59 -0.33 -0.55 7.97 7.66 4yasA1 TRP 19 HA -0.10 0.06 0.58 -0.75 4.62 4.40 4yasA1 TRP 19 HB2 -0.05 0.22 0.08 -0.04 3.23 3.44 4yasA1 TRP 19 HB3 -0.08 -0.07 0.13 -0.04 3.23 3.17 4yasA1 TRP 19 HD1 -0.08 0.09 0.03 -0.04 7.22 7.21 4yasA1 TRP 19 HE1 -0.10 -0.08 -0.47 -0.04 10.20 9.51 4yasA1 TRP 19 HE3 -0.19 -0.03 -0.05 -0.04 7.59 7.27 4yasA1 TRP 19 HZ2 -0.21 0.20 -0.25 -0.04 7.44 7.13 4yasA1 TRP 19 HZ3 -0.50 -0.01 -0.12 -0.04 7.13 6.46 4yasA1 TRP 19 HH2 -0.50 0.02 -0.25 -0.04 7.19 6.41 4yasA1 HIS 20 H 0.30 0.47 -0.40 -0.55 8.41 8.24 4yasA1 HIS 20 HA 0.12 0.06 0.18 -0.75 4.63 4.25 4yasA1 HIS 20 HB2 0.10 -0.00 0.10 -0.04 3.26 3.42 4yasA1 HIS 20 HB3 0.16 0.07 0.14 -0.04 3.20 3.53 4yasA1 HIS 20 HD2 0.19 0.23 0.09 -0.04 6.97 7.43 4yasA1 HIS 20 HE1 0.06 -0.03 -0.06 -0.04 7.75 7.69 4yasA1 LYS 21 H -0.26 0.08 -0.28 -0.55 8.42 7.40 4yasA1 LYS 21 HA -0.11 0.20 0.86 -0.75 4.32 4.52 4yasA1 LYS 21 HB2 -0.17 0.12 0.17 -0.04 1.87 1.94 4yasA1 LYS 21 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 4yasA1 LYS 21 HG2 -0.15 0.03 0.03 -0.04 1.46 1.33 4yasA1 LYS 21 HG3 -0.77 -0.06 -0.07 -0.04 1.46 0.52 4yasA1 LYS 21 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 4yasA1 LYS 21 HD3 -0.13 -0.03 0.11 -0.04 1.68 1.59 4yasA1 LYS 21 HE2 -0.01 0.07 0.12 -0.04 2.99 3.13 4yasA1 LYS 21 HE3 -0.05 -0.01 0.08 -0.04 2.99 2.97 4yasA1 LEU 22 H 0.04 0.06 -0.05 -0.55 8.37 7.88 4yasA1 LEU 22 HA 0.00 0.07 0.38 -0.75 4.35 4.05 4yasA1 LEU 22 HB2 0.12 -0.00 0.12 -0.04 1.64 1.84 4yasA1 LEU 22 HB3 0.23 0.01 0.11 -0.04 1.64 1.96 4yasA1 LEU 22 HG -0.09 0.03 -0.21 -0.04 1.64 1.33 4yasA1 LEU 22 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 4yasA1 LEU 22 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 4yasA1 LYS 23 H 0.08 0.53 -0.05 -0.55 8.42 8.42 4yasA1 LYS 23 HA -0.03 0.01 0.30 -0.75 4.32 3.85 4yasA1 LYS 23 HB2 0.04 -0.05 0.02 -0.04 1.87 1.84 4yasA1 LYS 23 HB3 0.07 0.09 0.03 -0.04 1.79 1.94 4yasA1 LYS 23 HG2 0.02 0.04 -0.23 -0.04 1.46 1.25 4yasA1 LYS 23 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.30 4yasA1 LYS 23 HD2 -0.00 -0.08 -0.16 -0.04 1.69 1.40 4yasA1 LYS 23 HD3 0.05 -0.00 -0.09 -0.04 1.68 1.60 4yasA1 LYS 23 HE2 -0.00 0.19 -0.09 -0.04 2.99 3.05 4yasA1 LYS 23 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.86 4yasA1 PRO 24 HA 0.01 0.06 0.49 -0.51 4.44 4.50 4yasA1 PRO 24 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 4yasA1 PRO 24 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 4yasA1 PRO 24 HG2 0.01 0.15 0.02 -0.04 2.03 2.18 4yasA1 PRO 24 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 4yasA1 PRO 24 HD2 0.04 -0.04 -0.38 -0.04 3.68 3.26 4yasA1 PRO 24 HD3 0.05 0.09 0.00 -0.04 3.65 3.75 4yasA1 LEU 25 H -0.00 0.30 -0.37 -0.55 8.37 7.76 4yasA1 LEU 25 HA 0.00 0.05 0.37 -0.75 4.35 4.02 4yasA1 LEU 25 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 4yasA1 LEU 25 HB3 -0.02 0.02 0.00 -0.04 1.64 1.61 4yasA1 LEU 25 HG -0.01 -0.01 -0.03 -0.04 1.64 1.56 4yasA1 LEU 25 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 4yasA1 LEU 25 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 4yasA1 LEU 26 H -0.02 0.55 -0.02 -0.55 8.37 8.33 4yasA1 LEU 26 HA 0.09 0.06 0.42 -0.75 4.35 4.17 4yasA1 LEU 26 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 4yasA1 LEU 26 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 4yasA1 LEU 26 HG -0.16 0.05 0.00 -0.04 1.64 1.49 4yasA1 LEU 26 HD13 -0.48 -0.02 -0.12 -0.04 0.93 0.27 4yasA1 LEU 26 HD23 -0.41 -0.00 -0.03 -0.04 0.89 0.40 4yasA1 GLU 27 H 0.01 0.48 -0.14 -0.55 8.60 8.41 4yasA1 GLU 27 HA -0.01 0.24 0.55 -0.75 4.29 4.32 4yasA1 GLU 27 HB2 -0.01 0.04 0.14 -0.04 2.09 2.23 4yasA1 GLU 27 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 4yasA1 GLU 27 HG2 -0.01 0.10 0.07 -0.04 2.34 2.45 4yasA1 GLU 27 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 4yasA1 ALA 28 H -0.01 0.45 -0.24 -0.55 8.40 8.05 4yasA1 ALA 28 HA -0.03 0.03 0.51 -0.75 4.34 4.09 4yasA1 ALA 28 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 4yasA1 LEU 29 H -0.01 0.29 -0.48 -0.55 8.37 7.62 4yasA1 LEU 29 HA -0.01 0.10 0.79 -0.75 4.35 4.48 4yasA1 LEU 29 HB2 0.08 0.11 0.16 -0.04 1.64 1.94 4yasA1 LEU 29 HB3 -0.01 0.01 0.14 -0.04 1.64 1.73 4yasA1 LEU 29 HG 0.04 0.05 -0.06 -0.04 1.64 1.62 4yasA1 LEU 29 HD13 0.12 -0.05 -0.07 -0.04 0.93 0.89 4yasA1 LEU 29 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 4yasA1 GLY 30 H -0.17 0.40 -0.28 -0.55 8.43 7.84 4yasA1 GLY 30 HA2 -0.44 -0.00 0.28 -0.51 4.01 3.34 4yasA1 GLY 30 HA3 -0.85 0.10 0.65 -0.51 4.01 3.40 4yasA1 HIS 31 H -0.17 0.31 0.04 -0.55 8.41 8.05 4yasA1 HIS 31 HA 0.01 0.09 0.63 -0.75 4.63 4.61 4yasA1 HIS 31 HB2 0.15 -0.10 -0.17 -0.04 3.26 3.10 4yasA1 HIS 31 HB3 0.32 0.14 0.09 -0.04 3.20 3.70 4yasA1 HIS 31 HD2 0.08 -0.05 0.06 -0.04 6.97 7.02 4yasA1 HIS 31 HE1 0.27 0.36 0.08 -0.04 7.75 8.42 4yasA1 LYS 32 H 0.10 0.45 0.33 -0.55 8.42 8.74 4yasA1 LYS 32 HA -0.06 0.12 0.87 -0.75 4.32 4.51 4yasA1 LYS 32 HB2 -0.13 0.05 0.09 -0.04 1.87 1.84 4yasA1 LYS 32 HB3 -0.24 -0.04 0.15 -0.04 1.79 1.63 4yasA1 LYS 32 HG2 -0.35 0.01 -0.02 -0.04 1.46 1.06 4yasA1 LYS 32 HG3 -0.67 -0.03 -0.16 -0.04 1.46 0.56 4yasA1 LYS 32 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.51 4yasA1 LYS 32 HD3 -0.11 -0.16 0.15 -0.04 1.68 1.52 4yasA1 LYS 32 HE2 -0.10 0.04 0.02 -0.04 2.99 2.90 4yasA1 LYS 32 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.85 4yasA1 VAL 33 H -0.03 0.22 0.10 -0.55 8.24 7.99 4yasA1 VAL 33 HA 0.13 0.28 0.97 -0.75 4.13 4.76 4yasA1 VAL 33 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 4yasA1 VAL 33 HG13 -0.07 -0.04 -0.18 -0.04 0.97 0.64 4yasA1 VAL 33 HG23 0.07 0.03 -0.31 -0.04 0.95 0.70 4yasA1 THR 34 H 0.03 0.76 0.31 -0.55 8.28 8.83 4yasA1 THR 34 HA -0.03 0.16 0.86 -0.75 4.39 4.63 4yasA1 THR 34 HB -0.32 -0.01 0.16 -0.04 4.32 4.10 4yasA1 THR 34 HG23 -0.45 -0.02 -0.14 -0.04 1.22 0.57 4yasA1 ALA 35 H -0.05 0.25 0.02 -0.55 8.40 8.07 4yasA1 ALA 35 HA -0.21 0.21 0.97 -0.75 4.34 4.55 4yasA1 ALA 35 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 4yasA1 LEU 36 H -0.12 0.40 0.10 -0.55 8.37 8.20 4yasA1 LEU 36 HA -0.01 0.14 0.63 -0.75 4.35 4.36 4yasA1 LEU 36 HB2 -0.10 -0.04 -0.06 -0.04 1.64 1.39 4yasA1 LEU 36 HB3 -0.05 0.07 -0.12 -0.04 1.64 1.51 4yasA1 LEU 36 HG -0.36 -0.02 -0.15 -0.04 1.64 1.07 4yasA1 LEU 36 HD13 -0.25 0.00 -0.19 -0.04 0.93 0.45 4yasA1 LEU 36 HD23 -0.22 0.03 -0.11 -0.04 0.89 0.55 4yasA1 ASP 37 H 0.07 0.26 0.19 -0.55 8.40 8.37 4yasA1 ASP 37 HA 0.29 -0.05 0.85 -0.75 4.63 4.97 4yasA1 ASP 37 HB2 0.10 0.03 0.20 -0.04 2.71 2.99 4yasA1 ASP 37 HB3 0.13 0.33 0.05 -0.04 2.70 3.16 4yasA1 LEU 38 H 0.64 0.05 -0.02 -0.55 8.37 8.49 4yasA1 LEU 38 HA -0.05 0.08 0.49 -0.75 4.35 4.12 4yasA1 LEU 38 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 4yasA1 LEU 38 HB3 -0.59 0.19 0.13 -0.04 1.64 1.33 4yasA1 LEU 38 HG -0.38 -0.08 -0.16 -0.04 1.64 0.97 4yasA1 LEU 38 HD13 -0.63 0.01 -0.11 -0.04 0.93 0.15 4yasA1 LEU 38 HD23 -0.26 0.01 -0.06 -0.04 0.89 0.55 4yasA1 ALA 39 H -0.06 0.53 0.27 -0.55 8.40 8.59 4yasA1 ALA 39 HA 0.10 -0.00 0.45 -0.75 4.34 4.14 4yasA1 ALA 39 HB3 0.14 -0.01 0.10 -0.04 1.41 1.61 4yasA1 ALA 40 H 0.11 0.04 0.09 -0.55 8.40 8.10 4yasA1 ALA 40 HA 0.10 0.35 0.16 -0.75 4.34 4.19 4yasA1 ALA 40 HB3 0.12 -0.01 -0.36 -0.04 1.41 1.12 4yasA1 SER 41 H 0.15 0.26 -0.19 -0.55 8.46 8.14 4yasA1 SER 41 HA 0.15 0.20 0.84 -0.75 4.49 4.93 4yasA1 SER 41 HB2 0.27 -0.13 -0.08 -0.04 3.95 3.98 4yasA1 SER 41 HB3 0.06 0.27 0.13 -0.04 3.93 4.35 4yasA1 GLY 42 H 0.14 0.28 0.04 -0.55 8.43 8.34 4yasA1 GLY 42 HA2 0.29 0.06 0.30 -0.51 4.01 4.15 4yasA1 GLY 42 HA3 0.16 -0.19 0.53 -0.51 4.01 4.01 4yasA1 VAL 43 H 0.10 0.02 0.21 -0.55 8.24 8.02 4yasA1 VAL 43 HA 0.04 0.31 0.84 -0.75 4.13 4.57 4yasA1 VAL 43 HB 0.03 0.04 0.15 -0.04 2.12 2.30 4yasA1 VAL 43 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 4yasA1 VAL 43 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 4yasA1 ASP 44 H 0.08 0.44 -0.13 -0.55 8.40 8.25 4yasA1 ASP 44 HA 0.06 0.05 0.53 -0.75 4.63 4.51 4yasA1 ASP 44 HB2 0.09 0.11 0.13 -0.04 2.71 3.01 4yasA1 ASP 44 HB3 0.09 -0.13 0.12 -0.04 2.70 2.74 4yasA1 PRO 45 HA 0.03 0.17 0.44 -0.51 4.44 4.57 4yasA1 PRO 45 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 4yasA1 PRO 45 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 4yasA1 PRO 45 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 4yasA1 PRO 45 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 4yasA1 PRO 45 HD2 0.05 0.02 0.27 -0.04 3.68 3.97 4yasA1 PRO 45 HD3 0.04 0.25 0.24 -0.04 3.65 4.13 4yasA1 ARG 46 H 0.05 -0.04 -0.20 -0.55 8.46 7.72 4yasA1 ARG 46 HA 0.03 0.08 0.51 -0.75 4.34 4.20 4yasA1 ARG 46 HB2 0.07 -0.21 0.05 -0.04 1.90 1.77 4yasA1 ARG 46 HB3 0.06 0.09 -0.00 -0.04 1.80 1.91 4yasA1 ARG 46 HG2 0.04 0.05 0.00 -0.04 1.67 1.72 4yasA1 ARG 46 HG3 0.04 -0.03 0.00 -0.04 1.67 1.65 4yasA1 ARG 46 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 4yasA1 ARG 46 HD3 0.05 0.05 -0.01 -0.04 3.22 3.26 4yasA1 GLN 47 H 0.02 0.09 0.17 -0.55 8.47 8.20 4yasA1 GLN 47 HA 0.02 0.30 0.80 -0.75 4.36 4.72 4yasA1 GLN 47 HB2 -0.03 -0.07 0.09 -0.04 2.15 2.10 4yasA1 GLN 47 HB3 -0.04 -0.06 0.12 -0.04 2.02 2.00 4yasA1 GLN 47 HG2 -0.00 0.05 -0.03 -0.04 2.40 2.37 4yasA1 GLN 47 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 4yasA1 GLN 47 HE21 -0.01 0.07 0.04 -0.04 6.97 7.02 4yasA1 GLN 47 HE22 -0.03 -0.10 0.06 -0.04 7.69 7.58 4yasA1 ILE 48 H 0.00 0.25 0.12 -0.55 8.25 8.07 4yasA1 ILE 48 HA 0.06 0.08 0.23 -0.75 4.18 3.80 4yasA1 ILE 48 HB 0.06 0.27 0.06 -0.04 1.89 2.23 4yasA1 ILE 48 HG12 0.01 -0.08 -0.29 -0.04 1.49 1.10 4yasA1 ILE 48 HG13 0.07 -0.01 -0.13 -0.04 1.21 1.11 4yasA1 ILE 48 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 4yasA1 ILE 48 HD13 0.12 0.02 -0.02 -0.04 0.88 0.95 4yasA1 GLU 49 H -0.21 0.07 -0.31 -0.55 8.60 7.61 4yasA1 GLU 49 HA -1.51 0.10 0.24 -0.75 4.29 2.37 4yasA1 GLU 49 HB2 -0.15 -0.00 -0.02 -0.04 2.09 1.87 4yasA1 GLU 49 HB3 -0.16 0.06 0.04 -0.04 1.99 1.89 4yasA1 GLU 49 HG2 -0.08 0.05 -0.00 -0.04 2.34 2.26 4yasA1 GLU 49 HG3 -0.49 -0.01 -0.06 -0.04 2.34 1.74 4yasA1 GLU 50 H -0.05 0.33 -0.47 -0.55 8.60 7.87 4yasA1 GLU 50 HA 0.05 0.12 0.62 -0.75 4.29 4.33 4yasA1 GLU 50 HB2 0.04 0.13 0.00 -0.04 2.09 2.22 4yasA1 GLU 50 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 4yasA1 GLU 50 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 4yasA1 GLU 50 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.21 4yasA1 ILE 51 H 0.11 0.57 -0.28 -0.55 8.25 8.10 4yasA1 ILE 51 HA 0.13 0.03 0.68 -0.75 4.18 4.27 4yasA1 ILE 51 HB 0.40 0.11 0.06 -0.04 1.89 2.41 4yasA1 ILE 51 HG12 0.13 0.07 -0.13 -0.04 1.49 1.52 4yasA1 ILE 51 HG13 0.21 0.03 -0.24 -0.04 1.21 1.17 4yasA1 ILE 51 HG23 0.09 -0.04 -0.14 -0.04 0.93 0.79 4yasA1 ILE 51 HD13 0.11 0.00 -0.32 -0.04 0.88 0.62 4yasA1 GLY 52 H 0.10 0.10 0.12 -0.55 8.43 8.20 4yasA1 GLY 52 HA2 0.25 0.22 0.59 -0.51 4.01 4.56 4yasA1 GLY 52 HA3 0.12 0.04 0.19 -0.51 4.01 3.84 4yasA1 SER 53 H -0.17 0.14 0.03 -0.55 8.46 7.91 4yasA1 SER 53 HA -0.19 0.19 0.56 -0.75 4.49 4.30 4yasA1 SER 53 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 4yasA1 SER 53 HB3 -0.01 0.26 -0.19 -0.04 3.93 3.96 4yasA1 PHE 54 H -0.04 0.26 0.11 -0.55 8.34 8.12 4yasA1 PHE 54 HA -0.29 0.11 0.45 -0.75 4.62 4.14 4yasA1 PHE 54 HB2 0.04 0.04 0.08 -0.04 3.15 3.27 4yasA1 PHE 54 HB3 0.07 0.08 -0.06 -0.04 3.06 3.11 4yasA1 PHE 54 HD2 0.28 0.03 -0.17 -0.04 7.28 7.39 4yasA1 PHE 54 HE2 0.25 -0.02 -0.04 -0.04 7.38 7.53 4yasA1 PHE 54 HZ 0.34 -0.04 0.00 -0.04 7.32 7.58 4yasA1 ASP 55 H 0.06 0.09 -0.13 -0.55 8.40 7.87 4yasA1 ASP 55 HA 0.11 0.15 0.46 -0.75 4.63 4.61 4yasA1 ASP 55 HB2 0.04 -0.07 0.03 -0.04 2.71 2.67 4yasA1 ASP 55 HB3 0.05 0.10 -0.07 -0.04 2.70 2.74 4yasA1 GLU 56 H -0.04 0.01 -0.26 -0.55 8.60 7.76 4yasA1 GLU 56 HA 0.01 0.15 0.43 -0.75 4.29 4.13 4yasA1 GLU 56 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 4yasA1 GLU 56 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.96 4yasA1 GLU 56 HG2 0.04 0.02 -0.07 -0.04 2.34 2.30 4yasA1 GLU 56 HG3 0.03 0.06 0.07 -0.04 2.34 2.46 4yasA1 TYR 57 H -0.10 0.37 -0.25 -0.55 8.29 7.76 4yasA1 TYR 57 HA -0.06 0.02 0.44 -0.75 4.56 4.21 4yasA1 TYR 57 HB2 -0.31 0.01 0.08 -0.04 3.06 2.79 4yasA1 TYR 57 HB3 -0.54 0.09 0.18 -0.04 2.98 2.67 4yasA1 TYR 57 HD2 -0.76 0.07 0.03 -0.04 7.15 6.44 4yasA1 TYR 57 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.70 4yasA1 SER 58 H -0.07 0.33 -0.46 -0.55 8.46 7.71 4yasA1 SER 58 HA -0.30 -0.01 0.35 -0.75 4.49 3.78 4yasA1 SER 58 HB2 0.03 0.17 0.08 -0.04 3.95 4.18 4yasA1 SER 58 HB3 -0.00 -0.06 0.15 -0.04 3.93 3.97 4yasA1 GLU 59 H -0.03 0.42 -0.59 -0.55 8.60 7.85 4yasA1 GLU 59 HA 0.03 0.01 0.29 -0.75 4.29 3.86 4yasA1 GLU 59 HB2 0.02 0.02 0.15 -0.04 2.09 2.25 4yasA1 GLU 59 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 4yasA1 GLU 59 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.28 4yasA1 GLU 59 HG3 0.03 -0.00 -0.00 -0.04 2.34 2.33 4yasA1 PRO 60 HA 0.04 0.05 0.42 -0.51 4.44 4.45 4yasA1 PRO 60 HB2 -0.02 -0.04 -0.00 -0.04 2.28 2.17 4yasA1 PRO 60 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 4yasA1 PRO 60 HG2 0.02 0.06 -0.06 -0.04 2.03 2.02 4yasA1 PRO 60 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 4yasA1 PRO 60 HD2 -0.08 0.11 0.04 -0.04 3.68 3.71 4yasA1 PRO 60 HD3 -0.00 0.11 0.12 -0.04 3.65 3.83 4yasA1 LEU 61 H -0.04 0.25 -0.26 -0.55 8.37 7.76 4yasA1 LEU 61 HA 0.00 0.06 0.44 -0.75 4.35 4.10 4yasA1 LEU 61 HB2 -0.09 -0.08 0.01 -0.04 1.64 1.44 4yasA1 LEU 61 HB3 -0.03 0.17 0.12 -0.04 1.64 1.85 4yasA1 LEU 61 HG 0.03 0.04 -0.28 -0.04 1.64 1.39 4yasA1 LEU 61 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 4yasA1 LEU 61 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 4yasA1 LEU 62 H 0.05 0.41 -0.03 -0.55 8.37 8.25 4yasA1 LEU 62 HA 0.16 0.06 0.42 -0.75 4.35 4.23 4yasA1 LEU 62 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 4yasA1 LEU 62 HB3 0.21 0.00 -0.02 -0.04 1.64 1.79 4yasA1 LEU 62 HG 0.08 0.05 -0.06 -0.04 1.64 1.67 4yasA1 LEU 62 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.84 4yasA1 LEU 62 HD23 0.18 0.00 -0.10 -0.04 0.89 0.93 4yasA1 THR 63 H 0.06 0.58 -0.06 -0.55 8.28 8.31 4yasA1 THR 63 HA 0.02 0.04 0.42 -0.75 4.39 4.12 4yasA1 THR 63 HB 0.05 0.05 0.08 -0.04 4.32 4.47 4yasA1 THR 63 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 4yasA1 PHE 64 H 0.14 0.39 -0.27 -0.55 8.34 8.04 4yasA1 PHE 64 HA -0.06 0.02 0.43 -0.75 4.62 4.25 4yasA1 PHE 64 HB2 -0.04 -0.01 0.11 -0.04 3.15 3.17 4yasA1 PHE 64 HB3 -0.08 0.13 0.19 -0.04 3.06 3.25 4yasA1 PHE 64 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.05 4yasA1 PHE 64 HE2 -0.10 0.01 -0.11 -0.04 7.38 7.13 4yasA1 PHE 64 HZ -0.09 0.02 -0.13 -0.04 7.32 7.07 4yasA1 LEU 65 H -0.04 0.46 -0.13 -0.55 8.37 8.11 4yasA1 LEU 65 HA -0.38 0.07 0.46 -0.75 4.35 3.74 4yasA1 LEU 65 HB2 -0.52 0.03 0.13 -0.04 1.64 1.24 4yasA1 LEU 65 HB3 -0.60 0.00 0.01 -0.04 1.64 1.02 4yasA1 LEU 65 HG 0.12 0.11 0.04 -0.04 1.64 1.87 4yasA1 LEU 65 HD13 0.10 -0.04 -0.10 -0.04 0.93 0.85 4yasA1 LEU 65 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 4yasA1 GLU 66 H -0.41 0.42 -0.22 -0.55 8.60 7.85 4yasA1 GLU 66 HA -0.33 0.03 0.41 -0.75 4.29 3.64 4yasA1 GLU 66 HB2 0.00 0.02 0.11 -0.04 2.09 2.19 4yasA1 GLU 66 HB3 -0.08 0.11 0.13 -0.04 1.99 2.10 4yasA1 GLU 66 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.27 4yasA1 GLU 66 HG3 0.13 -0.05 0.02 -0.04 2.34 2.40 4yasA1 ALA 67 H -0.25 0.31 -0.34 -0.55 8.40 7.58 4yasA1 ALA 67 HA -0.12 0.01 0.42 -0.75 4.34 3.89 4yasA1 ALA 67 HB3 -0.18 -0.01 0.09 -0.04 1.41 1.26 4yasA1 LEU 68 H -0.34 0.33 -0.50 -0.55 8.37 7.31 4yasA1 LEU 68 HA -0.21 -0.01 0.55 -0.75 4.35 3.93 4yasA1 LEU 68 HB2 -0.22 0.12 0.15 -0.04 1.64 1.65 4yasA1 LEU 68 HB3 -0.14 0.05 0.02 -0.04 1.64 1.52 4yasA1 LEU 68 HG -0.57 0.07 0.05 -0.04 1.64 1.15 4yasA1 LEU 68 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.68 4yasA1 LEU 68 HD23 -0.26 -0.04 -0.08 -0.04 0.89 0.48 4yasA1 PRO 69 HA -0.04 0.07 0.54 -0.51 4.44 4.50 4yasA1 PRO 69 HB2 -0.03 -0.00 0.01 -0.04 2.28 2.22 4yasA1 PRO 69 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.04 4yasA1 PRO 69 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.00 4yasA1 PRO 69 HG3 -0.05 0.05 0.09 -0.04 2.03 2.09 4yasA1 PRO 69 HD2 -0.06 0.01 0.22 -0.04 3.68 3.81 4yasA1 PRO 69 HD3 -0.10 0.29 0.36 -0.04 3.65 4.16 4yasA1 PRO 70 HA -0.01 0.02 0.41 -0.51 4.44 4.36 4yasA1 PRO 70 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.31 4yasA1 PRO 70 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 4yasA1 PRO 70 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 4yasA1 PRO 70 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 4yasA1 PRO 70 HD2 -0.01 0.05 0.20 -0.04 3.68 3.87 4yasA1 PRO 70 HD3 -0.02 0.18 0.25 -0.04 3.65 4.02 4yasA1 GLY 71 H -0.00 0.15 0.12 -0.55 8.43 8.16 4yasA1 GLY 71 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 4yasA1 GLY 71 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 4yasA1 GLU 72 H -0.02 0.49 -0.21 -0.55 8.60 8.31 4yasA1 GLU 72 HA -0.00 0.06 0.85 -0.75 4.29 4.45 4yasA1 GLU 72 HB2 -0.04 0.18 0.10 -0.04 2.09 2.29 4yasA1 GLU 72 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.87 4yasA1 GLU 72 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 4yasA1 GLU 72 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 4yasA1 LYS 73 H -0.00 0.14 0.20 -0.55 8.42 8.20 4yasA1 LYS 73 HA -0.03 0.33 0.93 -0.75 4.32 4.81 4yasA1 LYS 73 HB2 -0.02 -0.08 -0.02 -0.04 1.87 1.72 4yasA1 LYS 73 HB3 -0.02 -0.03 -0.11 -0.04 1.79 1.59 4yasA1 LYS 73 HG2 -0.00 0.03 -0.12 -0.04 1.46 1.33 4yasA1 LYS 73 HG3 0.00 -0.10 -0.03 -0.04 1.46 1.29 4yasA1 LYS 73 HD2 0.00 0.09 -0.13 -0.04 1.69 1.61 4yasA1 LYS 73 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.48 4yasA1 LYS 73 HE2 0.01 -0.07 -0.31 -0.04 2.99 2.58 4yasA1 LYS 73 HE3 0.02 0.14 -0.16 -0.04 2.99 2.94 4yasA1 VAL 74 H -0.06 0.63 0.42 -0.55 8.24 8.69 4yasA1 VAL 74 HA -0.13 0.20 1.01 -0.75 4.13 4.45 4yasA1 VAL 74 HB -0.21 0.00 0.02 -0.04 2.12 1.89 4yasA1 VAL 74 HG13 -0.28 -0.01 -0.21 -0.04 0.97 0.43 4yasA1 VAL 74 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 4yasA1 ILE 75 H -0.26 0.60 0.31 -0.55 8.25 8.35 4yasA1 ILE 75 HA -0.10 0.23 1.05 -0.75 4.18 4.61 4yasA1 ILE 75 HB -0.53 -0.09 0.06 -0.04 1.89 1.29 4yasA1 ILE 75 HG12 -0.08 0.03 -0.10 -0.04 1.49 1.30 4yasA1 ILE 75 HG13 -0.24 -0.07 -0.22 -0.04 1.21 0.64 4yasA1 ILE 75 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.73 4yasA1 ILE 75 HD13 -0.26 0.03 -0.16 -0.04 0.88 0.46 4yasA1 LEU 76 H -0.08 0.50 0.30 -0.55 8.37 8.54 4yasA1 LEU 76 HA -0.13 0.17 0.84 -0.75 4.35 4.48 4yasA1 LEU 76 HB2 -0.12 -0.03 0.17 -0.04 1.64 1.61 4yasA1 LEU 76 HB3 -0.13 -0.06 0.05 -0.04 1.64 1.46 4yasA1 LEU 76 HG -0.05 0.09 -0.02 -0.04 1.64 1.62 4yasA1 LEU 76 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 4yasA1 LEU 76 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 4yasA1 VAL 77 H -0.21 0.62 0.35 -0.55 8.24 8.45 4yasA1 VAL 77 HA -0.14 0.26 0.83 -0.75 4.13 4.33 4yasA1 VAL 77 HB -0.46 -0.10 0.09 -0.04 2.12 1.60 4yasA1 VAL 77 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 4yasA1 VAL 77 HG23 -0.05 0.03 -0.27 -0.04 0.95 0.63 4yasA1 GLY 78 H -0.13 0.67 0.28 -0.55 8.43 8.71 4yasA1 GLY 78 HA2 0.07 0.30 1.09 -0.51 4.01 4.96 4yasA1 GLY 78 HA3 -0.03 -0.04 0.16 -0.51 4.01 3.59 4yasA1 GLU 79 H 0.16 0.48 0.26 -0.55 8.60 8.95 4yasA1 GLU 79 HA 0.08 0.45 0.98 -0.75 4.29 5.04 4yasA1 GLU 79 HB2 -0.30 0.05 0.11 -0.04 2.09 1.91 4yasA1 GLU 79 HB3 -0.33 -0.00 0.02 -0.04 1.99 1.64 4yasA1 GLU 79 HG2 -0.22 0.10 0.07 -0.04 2.34 2.25 4yasA1 GLU 79 HG3 -0.11 -0.10 0.12 -0.04 2.34 2.20 4yasA1 SER 80 H -0.07 0.60 0.06 -0.55 8.46 8.50 4yasA1 SER 80 HA -0.00 0.20 0.62 -0.75 4.49 4.55 4yasA1 SER 80 HB2 -0.27 0.12 0.14 -0.04 3.95 3.90 4yasA1 SER 80 HB3 -0.07 -0.03 -0.11 -0.04 3.93 3.68 4yasA1 CYS 81 H 0.24 0.10 0.31 -0.55 8.50 8.60 4yasA1 CYS 81 HA 0.34 0.09 0.60 -0.75 4.58 4.85 4yasA1 CYS 81 HB2 0.39 -0.12 0.21 -0.04 2.97 3.40 4yasA1 CYS 81 HB3 0.58 0.06 0.17 -0.04 2.97 3.74 4yasA1 GLY 82 H 0.19 0.57 -0.39 -0.55 8.43 8.26 4yasA1 GLY 82 HA2 0.15 0.07 0.30 -0.51 4.01 4.01 4yasA1 GLY 82 HA3 0.11 0.09 0.17 -0.51 4.01 3.87 4yasA1 GLY 83 H 0.24 0.22 -0.45 -0.55 8.43 7.89 4yasA1 GLY 83 HA2 0.17 0.05 0.29 -0.51 4.01 4.02 4yasA1 GLY 83 HA3 0.42 0.40 0.23 -0.51 4.01 4.54 4yasA1 LEU 84 H 0.16 0.42 -0.26 -0.55 8.37 8.14 4yasA1 LEU 84 HA -0.16 0.11 0.60 -0.75 4.35 4.14 4yasA1 LEU 84 HB2 -0.09 0.20 0.17 -0.04 1.64 1.87 4yasA1 LEU 84 HB3 -0.46 -0.04 -0.02 -0.04 1.64 1.09 4yasA1 LEU 84 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 4yasA1 LEU 84 HD13 -0.33 -0.01 0.05 -0.04 0.93 0.59 4yasA1 LEU 84 HD23 -0.03 0.03 0.05 -0.04 0.89 0.91 4yasA1 ASN 85 H 0.25 0.24 -0.10 -0.55 8.53 8.38 4yasA1 ASN 85 HA 0.19 0.03 0.49 -0.75 4.76 4.71 4yasA1 ASN 85 HB2 0.04 0.17 0.11 -0.04 2.88 3.15 4yasA1 ASN 85 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 4yasA1 ASN 85 HD21 -0.41 -0.03 -0.11 -0.04 7.03 6.44 4yasA1 ASN 85 HD22 -0.06 -0.00 -0.02 -0.04 7.74 7.61 4yasA1 ILE 86 H 0.01 0.43 -0.20 -0.55 8.25 7.94 4yasA1 ILE 86 HA -0.02 0.03 0.34 -0.75 4.18 3.78 4yasA1 ILE 86 HB -0.02 0.14 0.06 -0.04 1.89 2.04 4yasA1 ILE 86 HG12 -0.13 -0.01 -0.09 -0.04 1.49 1.22 4yasA1 ILE 86 HG13 -0.09 0.06 -0.09 -0.04 1.21 1.04 4yasA1 ILE 86 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 4yasA1 ILE 86 HD13 -0.47 -0.03 -0.20 -0.04 0.88 0.14 4yasA1 ALA 87 H -0.25 0.38 -0.26 -0.55 8.40 7.72 4yasA1 ALA 87 HA -0.56 0.06 0.37 -0.75 4.34 3.46 4yasA1 ALA 87 HB3 -1.72 0.04 0.09 -0.04 1.41 -0.23 4yasA1 ILE 88 H -0.14 0.48 -0.16 -0.55 8.25 7.88 4yasA1 ILE 88 HA 0.18 0.03 0.40 -0.75 4.18 4.04 4yasA1 ILE 88 HB 0.12 0.09 0.15 -0.04 1.89 2.20 4yasA1 ILE 88 HG12 0.33 -0.02 -0.02 -0.04 1.49 1.74 4yasA1 ILE 88 HG13 0.26 0.09 0.04 -0.04 1.21 1.56 4yasA1 ILE 88 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.89 4yasA1 ILE 88 HD13 0.35 -0.05 -0.23 -0.04 0.88 0.92 4yasA1 ALA 89 H 0.03 0.55 -0.17 -0.55 8.40 8.26 4yasA1 ALA 89 HA 0.13 0.01 0.35 -0.75 4.34 4.08 4yasA1 ALA 89 HB3 0.08 0.03 0.02 -0.04 1.41 1.49 4yasA1 ALA 90 H 0.06 0.56 -0.26 -0.55 8.40 8.21 4yasA1 ALA 90 HA 0.11 0.05 0.22 -0.75 4.34 3.96 4yasA1 ALA 90 HB3 0.20 0.04 -0.04 -0.04 1.41 1.57 4yasA1 ASP 91 H 0.09 0.43 -0.34 -0.55 8.40 8.03 4yasA1 ASP 91 HA 0.09 -0.01 0.80 -0.75 4.63 4.76 4yasA1 ASP 91 HB2 0.14 0.20 0.16 -0.04 2.71 3.17 4yasA1 ASP 91 HB3 0.09 0.01 0.14 -0.04 2.70 2.90 4yasA1 LYS 92 H -0.01 0.26 -0.42 -0.55 8.42 7.69 4yasA1 LYS 92 HA -0.20 0.15 0.87 -0.75 4.32 4.39 4yasA1 LYS 92 HB2 -0.11 0.00 -0.05 -0.04 1.87 1.67 4yasA1 LYS 92 HB3 -0.40 0.07 0.06 -0.04 1.79 1.47 4yasA1 LYS 92 HG2 -0.82 0.02 0.00 -0.04 1.46 0.62 4yasA1 LYS 92 HG3 -0.24 -0.01 0.06 -0.04 1.46 1.23 4yasA1 LYS 92 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 4yasA1 LYS 92 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 4yasA1 LYS 92 HE2 0.00 0.04 -0.03 -0.04 2.99 2.95 4yasA1 LYS 92 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 4yasA1 TYR 93 H 0.03 0.38 0.10 -0.55 8.29 8.25 4yasA1 TYR 93 HA 0.02 0.19 0.88 -0.75 4.56 4.89 4yasA1 TYR 93 HB2 0.02 0.06 0.04 -0.04 3.06 3.14 4yasA1 TYR 93 HB3 0.00 -0.02 0.12 -0.04 2.98 3.05 4yasA1 TYR 93 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 4yasA1 TYR 93 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.76 4yasA1 CYS 94 H 0.05 0.22 -0.07 -0.55 8.50 8.15 4yasA1 CYS 94 HA 0.08 0.03 0.33 -0.75 4.58 4.27 4yasA1 CYS 94 HB2 0.05 0.09 0.07 -0.04 2.97 3.13 4yasA1 CYS 94 HB3 0.07 0.21 0.15 -0.04 2.97 3.36 4yasA1 GLU 95 H 0.06 0.04 -0.28 -0.55 8.60 7.88 4yasA1 GLU 95 HA 0.03 0.15 0.42 -0.75 4.29 4.14 4yasA1 GLU 95 HB2 0.03 0.01 0.06 -0.04 2.09 2.16 4yasA1 GLU 95 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 4yasA1 GLU 95 HG2 0.05 0.08 -0.28 -0.04 2.34 2.15 4yasA1 GLU 95 HG3 0.04 -0.03 -0.05 -0.04 2.34 2.27 4yasA1 LYS 96 H 0.09 0.34 -0.33 -0.55 8.42 7.96 4yasA1 LYS 96 HA 0.01 0.19 0.70 -0.75 4.32 4.46 4yasA1 LYS 96 HB2 0.04 0.04 0.06 -0.04 1.87 1.96 4yasA1 LYS 96 HB3 -0.05 0.04 0.19 -0.04 1.79 1.94 4yasA1 LYS 96 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.33 4yasA1 LYS 96 HG3 0.12 -0.15 -0.04 -0.04 1.46 1.34 4yasA1 LYS 96 HD2 -0.22 -0.09 -0.01 -0.04 1.69 1.33 4yasA1 LYS 96 HD3 -0.13 0.07 0.05 -0.04 1.68 1.63 4yasA1 LYS 96 HE2 0.00 -0.10 -0.07 -0.04 2.99 2.78 4yasA1 LYS 96 HE3 0.13 -0.14 -0.03 -0.04 2.99 2.91 4yasA1 ILE 97 H 0.03 0.42 -0.37 -0.55 8.25 7.77 4yasA1 ILE 97 HA -0.02 0.12 0.98 -0.75 4.18 4.51 4yasA1 ILE 97 HB 0.03 0.11 0.13 -0.04 1.89 2.12 4yasA1 ILE 97 HG12 0.01 -0.06 -0.12 -0.04 1.49 1.28 4yasA1 ILE 97 HG13 0.05 0.03 -0.33 -0.04 1.21 0.92 4yasA1 ILE 97 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 4yasA1 ILE 97 HD13 0.08 -0.04 -0.28 -0.04 0.88 0.60 4yasA1 ALA 98 H -0.03 0.48 0.23 -0.55 8.40 8.54 4yasA1 ALA 98 HA 0.02 0.13 0.48 -0.75 4.34 4.21 4yasA1 ALA 98 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.22 4yasA1 ALA 99 H -0.04 0.28 0.18 -0.55 8.40 8.28 4yasA1 ALA 99 HA -0.10 0.15 0.49 -0.75 4.34 4.12 4yasA1 ALA 99 HB3 -0.15 0.01 -0.13 -0.04 1.41 1.10 4yasA1 ALA 100 H -0.06 0.79 0.30 -0.55 8.40 8.88 4yasA1 ALA 100 HA -0.13 0.15 0.96 -0.75 4.34 4.58 4yasA1 ALA 100 HB3 -0.12 -0.00 0.00 -0.04 1.41 1.25 4yasA1 VAL 101 H -0.18 0.68 0.25 -0.55 8.24 8.45 4yasA1 VAL 101 HA 0.09 0.23 0.95 -0.75 4.13 4.64 4yasA1 VAL 101 HB -0.03 -0.05 0.17 -0.04 2.12 2.17 4yasA1 VAL 101 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 4yasA1 VAL 101 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 4yasA1 PHE 102 H 0.30 0.81 0.42 -0.55 8.34 9.31 4yasA1 PHE 102 HA 0.06 0.08 0.78 -0.75 4.62 4.80 4yasA1 PHE 102 HB2 -0.03 0.01 0.21 -0.04 3.15 3.30 4yasA1 PHE 102 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.94 4yasA1 PHE 102 HD2 0.12 0.08 -0.07 -0.04 7.28 7.37 4yasA1 PHE 102 HE2 0.11 0.04 -0.03 -0.04 7.38 7.47 4yasA1 PHE 102 HZ 0.31 0.04 -0.12 -0.04 7.32 7.52 4yasA1 HIS 103 H 0.17 0.65 0.25 -0.55 8.41 8.94 4yasA1 HIS 103 HA -0.00 0.14 0.77 -0.75 4.63 4.79 4yasA1 HIS 103 HB2 0.05 0.04 -0.20 -0.04 3.26 3.12 4yasA1 HIS 103 HB3 0.10 0.10 -0.04 -0.04 3.20 3.31 4yasA1 HIS 103 HD2 0.07 0.09 -0.14 -0.04 6.97 6.95 4yasA1 HIS 103 HE1 -0.24 -0.28 0.04 -0.04 7.75 7.23 4yasA1 ASN 104 H -0.07 0.74 0.33 -0.55 8.53 8.98 4yasA1 ASN 104 HA 0.14 0.08 0.47 -0.75 4.76 4.69 4yasA1 ASN 104 HB2 -0.22 0.09 0.17 -0.04 2.88 2.87 4yasA1 ASN 104 HB3 -0.10 -0.07 0.40 -0.04 2.79 2.98 4yasA1 ASN 104 HD21 -0.10 0.03 0.04 -0.04 7.03 6.95 4yasA1 ASN 104 HD22 -0.24 0.29 0.20 -0.04 7.74 7.95 4yasA1 SER 105 H 0.05 0.23 -0.16 -0.55 8.46 8.02 4yasA1 SER 105 HA 0.38 0.06 0.96 -0.75 4.49 5.14 4yasA1 SER 105 HB2 0.19 0.02 -0.16 -0.04 3.95 3.96 4yasA1 SER 105 HB3 0.30 -0.06 -0.07 -0.04 3.93 4.06 4yasA1 VAL 106 H 0.53 0.43 0.17 -0.55 8.24 8.82 4yasA1 VAL 106 HA 0.37 0.07 0.47 -0.75 4.13 4.30 4yasA1 VAL 106 HB 0.25 0.00 -0.10 -0.04 2.12 2.23 4yasA1 VAL 106 HG13 0.38 0.01 -0.08 -0.04 0.97 1.23 4yasA1 VAL 106 HG23 0.25 0.04 -0.02 -0.04 0.95 1.19 4yasA1 LEU 107 H 0.16 0.14 -0.02 -0.55 8.37 8.10 4yasA1 LEU 107 HA -0.09 0.19 0.72 -0.75 4.35 4.42 4yasA1 LEU 107 HB2 0.05 -0.01 -0.13 -0.04 1.64 1.50 4yasA1 LEU 107 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 4yasA1 LEU 107 HG 0.11 0.08 -0.11 -0.04 1.64 1.67 4yasA1 LEU 107 HD13 -0.63 -0.01 -0.08 -0.04 0.93 0.18 4yasA1 LEU 107 HD23 -0.17 0.06 -0.09 -0.04 0.89 0.64 4yasA1 PRO 108 HA 0.09 -0.07 0.40 -0.51 4.44 4.35 4yasA1 PRO 108 HB2 -0.36 0.09 -0.05 -0.04 2.28 1.92 4yasA1 PRO 108 HB3 0.16 0.02 0.10 -0.04 2.02 2.27 4yasA1 PRO 108 HG2 -0.28 0.07 -0.11 -0.04 2.03 1.67 4yasA1 PRO 108 HG3 0.03 -0.09 -0.14 -0.04 2.03 1.80 4yasA1 PRO 108 HD2 0.11 0.20 -0.00 -0.04 3.68 3.94 4yasA1 PRO 108 HD3 0.16 0.14 -0.44 -0.04 3.65 3.47 4yasA1 ASP 109 H 0.02 0.07 0.09 -0.55 8.40 8.04 4yasA1 ASP 109 HA -0.96 0.31 0.71 -0.75 4.63 3.94 4yasA1 ASP 109 HB2 -0.59 -0.08 0.17 -0.04 2.71 2.16 4yasA1 ASP 109 HB3 -0.49 0.19 -0.13 -0.04 2.70 2.23 4yasA1 THR 110 H -0.21 0.14 0.12 -0.55 8.28 7.78 4yasA1 THR 110 HA 0.14 0.27 0.85 -0.75 4.39 4.89 4yasA1 THR 110 HB 0.14 0.00 -0.04 -0.04 4.32 4.39 4yasA1 THR 110 HG23 0.24 -0.01 -0.47 -0.04 1.22 0.94 4yasA1 GLU 111 H -0.09 0.01 0.08 -0.55 8.60 8.06 4yasA1 GLU 111 HA 0.02 0.22 0.77 -0.75 4.29 4.55 4yasA1 GLU 111 HB2 -0.28 -0.01 0.08 -0.04 2.09 1.84 4yasA1 GLU 111 HB3 -0.29 0.01 0.08 -0.04 1.99 1.75 4yasA1 GLU 111 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 4yasA1 GLU 111 HG3 -0.06 0.04 0.03 -0.04 2.34 2.30 4yasA1 HIS 112 H -0.20 0.01 -0.13 -0.55 8.41 7.55 4yasA1 HIS 112 HA -0.31 0.23 0.87 -0.75 4.63 4.66 4yasA1 HIS 112 HB2 -0.65 -0.02 -0.03 -0.04 3.26 2.53 4yasA1 HIS 112 HB3 -0.60 -0.07 0.13 -0.04 3.20 2.62 4yasA1 HIS 112 HD2 -0.36 0.00 -0.01 -0.04 6.97 6.57 4yasA1 HIS 112 HE1 -0.18 0.08 -0.04 -0.04 7.75 7.57 4yasA1 CYS 113 H -0.40 0.08 0.12 -0.55 8.50 7.75 4yasA1 CYS 113 HA -1.36 0.20 0.39 -0.75 4.58 3.06 4yasA1 CYS 113 HB2 -0.13 0.28 0.18 -0.04 2.97 3.26 4yasA1 CYS 113 HB3 -0.12 0.04 0.17 -0.04 2.97 3.02 4yasA1 PRO 114 HA -0.08 0.05 0.41 -0.51 4.44 4.32 4yasA1 PRO 114 HB2 -0.19 0.08 0.11 -0.04 2.28 2.24 4yasA1 PRO 114 HB3 -0.38 -0.05 0.12 -0.04 2.02 1.66 4yasA1 PRO 114 HG2 -0.49 0.21 -0.11 -0.04 2.03 1.60 4yasA1 PRO 114 HG3 -1.01 -0.09 0.06 -0.04 2.03 0.96 4yasA1 PRO 114 HD2 -0.18 0.40 0.18 -0.04 3.68 4.03 4yasA1 PRO 114 HD3 -0.39 0.08 0.09 -0.04 3.65 3.39 4yasA1 SER 115 H -0.05 0.21 -0.53 -0.55 8.46 7.54 4yasA1 SER 115 HA 0.01 0.14 0.62 -0.75 4.49 4.51 4yasA1 SER 115 HB2 0.01 -0.07 0.07 -0.04 3.95 3.91 4yasA1 SER 115 HB3 0.00 0.00 -0.11 -0.04 3.93 3.79 4yasA1 TYR 116 H 0.12 0.60 -0.29 -0.55 8.29 8.17 4yasA1 TYR 116 HA -0.01 0.03 0.28 -0.75 4.56 4.10 4yasA1 TYR 116 HB2 -0.04 0.04 0.06 -0.04 3.06 3.07 4yasA1 TYR 116 HB3 -0.00 0.02 0.02 -0.04 2.98 2.98 4yasA1 TYR 116 HD2 -0.02 -0.01 -0.06 -0.04 7.15 7.01 4yasA1 TYR 116 HE2 -0.16 0.05 -0.06 -0.04 6.85 6.64 4yasA1 VAL 117 H 0.19 0.20 -0.22 -0.55 8.24 7.87 4yasA1 VAL 117 HA 0.20 0.10 0.43 -0.75 4.13 4.11 4yasA1 VAL 117 HB 0.20 0.02 -0.03 -0.04 2.12 2.27 4yasA1 VAL 117 HG13 0.25 -0.02 -0.23 -0.04 0.97 0.93 4yasA1 VAL 117 HG23 0.34 0.10 -0.08 -0.04 0.95 1.26 4yasA1 VAL 118 H 0.06 0.22 -0.28 -0.55 8.24 7.69 4yasA1 VAL 118 HA -0.01 0.04 0.47 -0.75 4.13 3.87 4yasA1 VAL 118 HB 0.01 0.17 0.15 -0.04 2.12 2.41 4yasA1 VAL 118 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 4yasA1 VAL 118 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 4yasA1 ASP 119 H -0.05 0.60 -0.05 -0.55 8.40 8.36 4yasA1 ASP 119 HA -0.09 0.01 0.42 -0.75 4.63 4.21 4yasA1 ASP 119 HB2 -0.12 0.18 0.07 -0.04 2.71 2.80 4yasA1 ASP 119 HB3 -0.09 -0.00 -0.04 -0.04 2.70 2.53 4yasA1 LYS 120 H -0.27 0.43 -0.23 -0.55 8.42 7.80 4yasA1 LYS 120 HA -0.39 0.05 0.43 -0.75 4.32 3.66 4yasA1 LYS 120 HB2 -0.91 0.05 0.08 -0.04 1.87 1.05 4yasA1 LYS 120 HB3 -0.52 0.08 0.09 -0.04 1.79 1.40 4yasA1 LYS 120 HG2 -2.81 0.03 -0.06 -0.04 1.46 -1.42 4yasA1 LYS 120 HG3 -0.63 -0.06 -0.17 -0.04 1.46 0.56 4yasA1 LYS 120 HD2 -0.58 -0.03 0.04 -0.04 1.69 1.08 4yasA1 LYS 120 HD3 -1.06 0.03 -0.02 -0.04 1.68 0.58 4yasA1 LYS 120 HE2 -1.66 0.04 -0.05 -0.04 2.99 1.27 4yasA1 LYS 120 HE3 -0.53 -0.06 -0.06 -0.04 2.99 2.30 4yasA1 LEU 121 H -0.28 0.41 -0.24 -0.55 8.37 7.72 4yasA1 LEU 121 HA -0.99 -0.01 0.45 -0.75 4.35 3.05 4yasA1 LEU 121 HB2 -1.13 0.00 0.11 -0.04 1.64 0.58 4yasA1 LEU 121 HB3 -0.30 0.13 0.17 -0.04 1.64 1.60 4yasA1 LEU 121 HG -0.10 0.07 -0.24 -0.04 1.64 1.33 4yasA1 LEU 121 HD13 -1.12 -0.02 0.00 -0.04 0.93 -0.24 4yasA1 LEU 121 HD23 -0.14 -0.03 -0.06 -0.04 0.89 0.62 4yasA1 MET 122 H -0.14 0.48 -0.21 -0.55 8.47 8.05 4yasA1 MET 122 HA 0.13 0.16 0.31 -0.75 4.52 4.37 4yasA1 MET 122 HB2 -0.09 0.12 0.10 -0.04 2.15 2.24 4yasA1 MET 122 HB3 -0.07 -0.03 0.04 -0.04 2.03 1.93 4yasA1 MET 122 HG2 -0.06 0.18 0.03 -0.04 2.63 2.74 4yasA1 MET 122 HG3 -0.12 -0.10 -0.01 -0.04 2.56 2.29 4yasA1 MET 122 HE3 -0.33 0.00 0.04 -0.04 2.10 1.77 4yasA1 GLU 123 H -0.15 0.25 -0.50 -0.55 8.60 7.65 4yasA1 GLU 123 HA -0.08 0.05 0.54 -0.75 4.29 4.04 4yasA1 GLU 123 HB2 -0.15 0.01 0.06 -0.04 2.09 1.98 4yasA1 GLU 123 HB3 -0.21 0.17 0.15 -0.04 1.99 2.06 4yasA1 GLU 123 HG2 -0.11 0.00 -0.15 -0.04 2.34 2.03 4yasA1 GLU 123 HG3 -0.10 -0.04 -0.00 -0.04 2.34 2.16 4yasA1 VAL 124 H -0.16 0.39 -0.07 -0.55 8.24 7.85 4yasA1 VAL 124 HA -0.05 0.04 0.49 -0.75 4.13 3.86 4yasA1 VAL 124 HB -0.15 0.07 0.16 -0.04 2.12 2.16 4yasA1 VAL 124 HG13 0.07 -0.05 -0.03 -0.04 0.97 0.93 4yasA1 VAL 124 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.79 4yasA1 PHE 125 H 0.04 0.55 -0.25 -0.55 8.34 8.13 4yasA1 PHE 125 HA -0.03 0.12 0.84 -0.75 4.62 4.80 4yasA1 PHE 125 HB2 -0.13 0.01 -0.03 -0.04 3.15 2.96 4yasA1 PHE 125 HB3 -0.08 -0.03 0.15 -0.04 3.06 3.06 4yasA1 PHE 125 HD2 -0.38 -0.02 -0.04 -0.04 7.28 6.80 4yasA1 PHE 125 HE2 -0.40 -0.02 0.03 -0.04 7.38 6.95 4yasA1 PHE 125 HZ -0.18 -0.08 0.06 -0.04 7.32 7.07 4yasA1 PRO 126 HA 0.13 0.17 0.71 -0.51 4.44 4.94 4yasA1 PRO 126 HB2 -0.03 -0.09 0.06 -0.04 2.28 2.18 4yasA1 PRO 126 HB3 -0.03 0.24 0.10 -0.04 2.02 2.29 4yasA1 PRO 126 HG2 -0.10 -0.08 0.04 -0.04 2.03 1.84 4yasA1 PRO 126 HG3 -0.07 0.07 0.02 -0.04 2.03 2.01 4yasA1 PRO 126 HD2 -0.22 0.06 0.09 -0.04 3.68 3.57 4yasA1 PRO 126 HD3 -0.07 0.29 -0.54 -0.04 3.65 3.29 4yasA1 ASP 127 H -0.34 0.19 -0.08 -0.55 8.40 7.62 4yasA1 ASP 127 HA 0.10 0.15 0.87 -0.75 4.63 5.00 4yasA1 ASP 127 HB2 -0.08 0.06 0.03 -0.04 2.71 2.67 4yasA1 ASP 127 HB3 -0.23 0.03 0.19 -0.04 2.70 2.65 4yasA1 TRP 128 H 0.46 0.29 0.10 -0.55 7.97 8.27 4yasA1 TRP 128 HA 0.27 0.18 0.63 -0.75 4.62 4.95 4yasA1 TRP 128 HB2 0.22 0.09 0.06 -0.04 3.23 3.57 4yasA1 TRP 128 HB3 0.18 -0.13 0.15 -0.04 3.23 3.39 4yasA1 TRP 128 HD1 0.08 -0.07 -0.70 -0.04 7.22 6.48 4yasA1 TRP 128 HE1 0.21 0.44 -0.02 -0.04 10.20 10.79 4yasA1 TRP 128 HE3 0.15 -0.09 -0.03 -0.04 7.59 7.57 4yasA1 TRP 128 HZ2 0.07 0.05 -0.08 -0.04 7.44 7.44 4yasA1 TRP 128 HZ3 0.13 -0.06 -0.07 -0.04 7.13 7.09 4yasA1 TRP 128 HH2 0.13 -0.06 -0.06 -0.04 7.19 7.16 4yasA1 LYS 129 H 0.15 0.11 -0.56 -0.55 8.42 7.57 4yasA1 LYS 129 HA 0.09 0.10 0.28 -0.75 4.32 4.03 4yasA1 LYS 129 HB2 0.13 -0.03 -0.15 -0.04 1.87 1.78 4yasA1 LYS 129 HB3 0.09 -0.04 0.11 -0.04 1.79 1.91 4yasA1 LYS 129 HG2 0.05 0.05 -0.02 -0.04 1.46 1.50 4yasA1 LYS 129 HG3 0.07 0.14 -0.13 -0.04 1.46 1.51 4yasA1 LYS 129 HD2 0.10 -0.06 -0.12 -0.04 1.69 1.57 4yasA1 LYS 129 HD3 0.07 -0.04 -0.11 -0.04 1.68 1.56 4yasA1 LYS 129 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 4yasA1 LYS 129 HE3 0.07 0.09 -0.01 -0.04 2.99 3.10 4yasA1 ASP 130 H 0.10 -0.03 0.20 -0.55 8.40 8.13 4yasA1 ASP 130 HA 0.06 0.28 0.66 -0.75 4.63 4.88 4yasA1 ASP 130 HB2 0.01 0.08 0.22 -0.04 2.71 2.98 4yasA1 ASP 130 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 4yasA1 THR 131 H 0.15 0.37 -0.28 -0.55 8.28 7.98 4yasA1 THR 131 HA -0.01 0.10 0.68 -0.75 4.39 4.41 4yasA1 THR 131 HB 0.20 0.02 0.03 -0.04 4.32 4.54 4yasA1 THR 131 HG23 -0.24 0.02 -0.21 -0.04 1.22 0.74 4yasA1 THR 132 H -0.16 0.46 0.34 -0.55 8.28 8.37 4yasA1 THR 132 HA -0.11 0.20 0.92 -0.75 4.39 4.64 4yasA1 THR 132 HB -0.01 0.03 0.07 -0.04 4.32 4.37 4yasA1 THR 132 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.17 4yasA1 TYR 133 H 0.11 0.24 0.21 -0.55 8.29 8.30 4yasA1 TYR 133 HA -0.01 0.24 1.06 -0.75 4.56 5.10 4yasA1 TYR 133 HB2 -0.03 -0.03 0.05 -0.04 3.06 3.01 4yasA1 TYR 133 HB3 -0.10 0.06 0.11 -0.04 2.98 3.01 4yasA1 TYR 133 HD2 -0.10 0.07 -0.04 -0.04 7.15 7.04 4yasA1 TYR 133 HE2 -0.16 0.01 -0.11 -0.04 6.85 6.54 4yasA1 PHE 134 H -0.18 0.54 0.27 -0.55 8.34 8.41 4yasA1 PHE 134 HA 0.05 0.14 0.53 -0.75 4.62 4.59 4yasA1 PHE 134 HB2 0.05 0.03 0.15 -0.04 3.15 3.34 4yasA1 PHE 134 HB3 0.03 0.09 -0.07 -0.04 3.06 3.07 4yasA1 PHE 134 HD2 0.07 0.06 -0.36 -0.04 7.28 7.01 4yasA1 PHE 134 HE2 0.02 0.02 -0.19 -0.04 7.38 7.19 4yasA1 PHE 134 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 4yasA1 THR 135 H 0.23 0.27 0.22 -0.55 8.28 8.45 4yasA1 THR 135 HA -0.10 0.31 1.12 -0.75 4.39 4.96 4yasA1 THR 135 HB -0.05 0.03 0.02 -0.04 4.32 4.28 4yasA1 THR 135 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.96 4yasA1 TYR 136 H -0.22 0.59 0.36 -0.55 8.29 8.47 4yasA1 TYR 136 HA 0.08 0.15 0.67 -0.75 4.56 4.71 4yasA1 TYR 136 HB2 0.10 0.05 0.12 -0.04 3.06 3.29 4yasA1 TYR 136 HB3 0.22 -0.00 -0.08 -0.04 2.98 3.07 4yasA1 TYR 136 HD2 0.07 0.04 -0.29 -0.04 7.15 6.93 4yasA1 TYR 136 HE2 -0.03 0.07 -0.22 -0.04 6.85 6.63 4yasA1 THR 137 H 0.19 0.19 0.17 -0.55 8.28 8.28 4yasA1 THR 137 HA -0.02 0.35 1.15 -0.75 4.39 5.12 4yasA1 THR 137 HB 0.07 -0.02 0.06 -0.04 4.32 4.40 4yasA1 THR 137 HG23 0.03 -0.01 -0.31 -0.04 1.22 0.89 4yasA1 LYS 138 H 0.04 0.71 0.22 -0.55 8.42 8.83 4yasA1 LYS 138 HA 0.12 0.06 0.60 -0.75 4.32 4.35 4yasA1 LYS 138 HB2 0.37 0.13 -0.29 -0.04 1.87 2.04 4yasA1 LYS 138 HB3 0.21 -0.02 -0.06 -0.04 1.79 1.88 4yasA1 LYS 138 HG2 0.21 0.01 -0.55 -0.04 1.46 1.09 4yasA1 LYS 138 HG3 0.13 -0.09 -0.22 -0.04 1.46 1.24 4yasA1 LYS 138 HD2 0.10 -0.22 0.14 -0.04 1.69 1.67 4yasA1 LYS 138 HD3 0.14 0.20 0.12 -0.04 1.68 2.10 4yasA1 LYS 138 HE2 0.07 -0.04 0.04 -0.04 2.99 3.02 4yasA1 LYS 138 HE3 0.09 0.05 0.05 -0.04 2.99 3.13 4yasA1 ASP 139 H 0.07 0.19 0.08 -0.55 8.40 8.20 4yasA1 ASP 139 HA 0.04 0.05 0.35 -0.75 4.63 4.32 4yasA1 ASP 139 HB2 0.06 0.10 -0.03 -0.04 2.71 2.80 4yasA1 ASP 139 HB3 0.04 0.04 0.19 -0.04 2.70 2.93 4yasA1 GLY 140 H 0.04 0.06 -0.21 -0.55 8.43 7.77 4yasA1 GLY 140 HA2 0.02 -0.01 0.25 -0.51 4.01 3.77 4yasA1 GLY 140 HA3 0.02 0.13 0.37 -0.51 4.01 4.02 4yasA1 LYS 141 H 0.03 0.49 -0.52 -0.55 8.42 7.86 4yasA1 LYS 141 HA -0.00 0.18 0.89 -0.75 4.32 4.63 4yasA1 LYS 141 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 4yasA1 LYS 141 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.64 4yasA1 LYS 141 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 4yasA1 LYS 141 HG3 0.01 0.01 -0.13 -0.04 1.46 1.32 4yasA1 LYS 141 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 4yasA1 LYS 141 HD3 0.03 0.29 0.07 -0.04 1.68 2.03 4yasA1 LYS 141 HE2 0.06 0.02 0.07 -0.04 2.99 3.10 4yasA1 LYS 141 HE3 0.05 -0.12 0.04 -0.04 2.99 2.93 4yasA1 GLU 142 H -0.04 0.17 0.15 -0.55 8.60 8.33 4yasA1 GLU 142 HA -0.10 0.23 0.83 -0.75 4.29 4.50 4yasA1 GLU 142 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 4yasA1 GLU 142 HB3 -0.06 -0.03 0.17 -0.04 1.99 2.02 4yasA1 GLU 142 HG2 -0.10 -0.01 -0.21 -0.04 2.34 1.98 4yasA1 GLU 142 HG3 -0.05 0.01 -0.08 -0.04 2.34 2.18 4yasA1 ILE 143 H -0.41 0.73 0.37 -0.55 8.25 8.38 4yasA1 ILE 143 HA -0.23 0.02 0.92 -0.75 4.18 4.12 4yasA1 ILE 143 HB -1.20 0.07 0.05 -0.04 1.89 0.77 4yasA1 ILE 143 HG12 -0.01 -0.13 -0.10 -0.04 1.49 1.21 4yasA1 ILE 143 HG13 -0.14 -0.03 -0.57 -0.04 1.21 0.43 4yasA1 ILE 143 HG23 -0.38 -0.03 -0.17 -0.04 0.93 0.31 4yasA1 ILE 143 HD13 0.12 0.05 -0.05 -0.04 0.88 0.97 4yasA1 THR 144 H -0.24 0.05 0.17 -0.55 8.28 7.71 4yasA1 THR 144 HA -0.25 0.32 1.07 -0.75 4.39 4.78 4yasA1 THR 144 HB -0.19 -0.18 0.23 -0.04 4.32 4.13 4yasA1 THR 144 HG23 -0.13 0.05 0.01 -0.04 1.22 1.11 4yasA1 GLY 145 H -0.63 0.47 0.23 -0.55 8.43 7.95 4yasA1 GLY 145 HA2 -0.40 0.18 0.98 -0.51 4.01 4.26 4yasA1 GLY 145 HA3 -1.40 0.00 0.33 -0.51 4.01 2.43 4yasA1 LEU 146 H -0.15 0.53 0.32 -0.55 8.37 8.53 4yasA1 LEU 146 HA -0.17 0.32 0.81 -0.75 4.35 4.55 4yasA1 LEU 146 HB2 -0.39 0.11 0.02 -0.04 1.64 1.33 4yasA1 LEU 146 HB3 -0.07 -0.02 -0.25 -0.04 1.64 1.26 4yasA1 LEU 146 HG 0.05 -0.03 -0.40 -0.04 1.64 1.21 4yasA1 LEU 146 HD13 0.04 0.00 -0.15 -0.04 0.93 0.78 4yasA1 LEU 146 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.53 4yasA1 LYS 147 H -0.11 0.65 0.22 -0.55 8.42 8.62 4yasA1 LYS 147 HA 0.08 0.14 0.68 -0.75 4.32 4.46 4yasA1 LYS 147 HB2 0.08 -0.03 -0.11 -0.04 1.87 1.77 4yasA1 LYS 147 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 4yasA1 LYS 147 HG2 0.03 0.11 -0.11 -0.04 1.46 1.45 4yasA1 LYS 147 HG3 0.05 -0.01 -0.16 -0.04 1.46 1.31 4yasA1 LYS 147 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 4yasA1 LYS 147 HD3 -0.08 -0.03 -0.05 -0.04 1.68 1.48 4yasA1 LYS 147 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 4yasA1 LYS 147 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 4yasA1 LEU 148 H 0.12 0.20 0.01 -0.55 8.37 8.17 4yasA1 LEU 148 HA 0.18 -0.03 0.46 -0.75 4.35 4.21 4yasA1 LEU 148 HB2 0.20 0.08 0.07 -0.04 1.64 1.94 4yasA1 LEU 148 HB3 0.24 -0.00 -0.03 -0.04 1.64 1.80 4yasA1 LEU 148 HG 0.24 -0.01 -0.03 -0.04 1.64 1.80 4yasA1 LEU 148 HD13 0.34 0.02 -0.04 -0.04 0.93 1.21 4yasA1 LEU 148 HD23 0.43 -0.01 -0.05 -0.04 0.89 1.22 4yasA1 GLY 149 H 0.15 0.08 0.18 -0.55 8.43 8.29 4yasA1 GLY 149 HA2 -0.03 0.26 0.37 -0.51 4.01 4.09 4yasA1 GLY 149 HA3 0.08 -0.11 0.02 -0.51 4.01 3.48 4yasA1 PHE 150 H 0.01 0.26 0.17 -0.55 8.34 8.23 4yasA1 PHE 150 HA 0.11 0.13 0.36 -0.75 4.62 4.46 4yasA1 PHE 150 HB2 0.06 -0.01 0.15 -0.04 3.15 3.30 4yasA1 PHE 150 HB3 0.13 0.03 0.05 -0.04 3.06 3.23 4yasA1 PHE 150 HD2 -0.00 -0.04 -0.05 -0.04 7.28 7.15 4yasA1 PHE 150 HE2 -0.06 0.07 0.03 -0.04 7.38 7.37 4yasA1 PHE 150 HZ -0.09 0.18 0.07 -0.04 7.32 7.44 4yasA1 THR 151 H 0.18 0.09 -0.13 -0.55 8.28 7.87 4yasA1 THR 151 HA 0.11 0.16 0.53 -0.75 4.39 4.44 4yasA1 THR 151 HB 0.09 -0.10 0.08 -0.04 4.32 4.35 4yasA1 THR 151 HG23 0.05 0.03 -0.04 -0.04 1.22 1.23 4yasA1 LEU 152 H 0.14 0.04 -0.21 -0.55 8.37 7.80 4yasA1 LEU 152 HA 0.10 0.10 0.39 -0.75 4.35 4.19 4yasA1 LEU 152 HB2 0.15 0.01 0.07 -0.04 1.64 1.83 4yasA1 LEU 152 HB3 0.16 0.11 0.08 -0.04 1.64 1.95 4yasA1 LEU 152 HG -0.01 -0.08 -0.18 -0.04 1.64 1.34 4yasA1 LEU 152 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 4yasA1 LEU 152 HD23 0.08 0.04 0.01 -0.04 0.89 0.98 4yasA1 LEU 153 H 0.22 0.55 -0.25 -0.55 8.37 8.34 4yasA1 LEU 153 HA 0.31 -0.06 0.41 -0.75 4.35 4.25 4yasA1 LEU 153 HB2 0.30 0.12 0.09 -0.04 1.64 2.11 4yasA1 LEU 153 HB3 0.35 0.07 -0.03 -0.04 1.64 1.99 4yasA1 LEU 153 HG 0.07 -0.04 -0.07 -0.04 1.64 1.56 4yasA1 LEU 153 HD13 0.33 -0.03 -0.08 -0.04 0.93 1.12 4yasA1 LEU 153 HD23 0.20 0.05 -0.26 -0.04 0.89 0.84 4yasA1 ARG 154 H 0.13 0.46 -0.20 -0.55 8.46 8.29 4yasA1 ARG 154 HA -0.47 0.03 0.21 -0.75 4.34 3.34 4yasA1 ARG 154 HB2 -0.54 0.04 0.12 -0.04 1.90 1.49 4yasA1 ARG 154 HB3 -0.11 0.01 0.18 -0.04 1.80 1.84 4yasA1 ARG 154 HG2 -0.23 -0.04 -0.03 -0.04 1.67 1.33 4yasA1 ARG 154 HG3 -0.22 0.04 -0.23 -0.04 1.67 1.22 4yasA1 ARG 154 HD2 -1.34 -0.05 -0.01 -0.04 3.22 1.78 4yasA1 ARG 154 HD3 -0.33 -0.00 -0.02 -0.04 3.22 2.82 4yasA1 GLU 155 H 0.02 0.50 -0.14 -0.55 8.60 8.43 4yasA1 GLU 155 HA -0.02 0.19 0.60 -0.75 4.29 4.30 4yasA1 GLU 155 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 4yasA1 GLU 155 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 4yasA1 GLU 155 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 4yasA1 GLU 155 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 4yasA1 ASN 156 H 0.03 0.47 -0.00 -0.55 8.53 8.49 4yasA1 ASN 156 HA -0.04 0.22 0.91 -0.75 4.76 5.09 4yasA1 ASN 156 HB2 -0.10 0.07 0.08 -0.04 2.88 2.90 4yasA1 ASN 156 HB3 -0.27 -0.03 -0.15 -0.04 2.79 2.30 4yasA1 ASN 156 HD21 0.20 -0.05 0.01 -0.04 7.03 7.15 4yasA1 ASN 156 HD22 0.07 0.50 0.10 -0.04 7.74 8.37 4yasA1 LEU 157 H 0.08 0.36 0.13 -0.55 8.37 8.39 4yasA1 LEU 157 HA -0.08 0.08 0.90 -0.75 4.35 4.50 4yasA1 LEU 157 HB2 0.33 0.08 0.18 -0.04 1.64 2.20 4yasA1 LEU 157 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 4yasA1 LEU 157 HG -0.18 -0.03 -0.04 -0.04 1.64 1.35 4yasA1 LEU 157 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.63 4yasA1 LEU 157 HD23 0.20 -0.00 -0.04 -0.04 0.89 1.01 4yasA1 TYR 158 H 0.29 0.69 0.05 -0.55 8.29 8.77 4yasA1 TYR 158 HA 0.04 0.02 0.74 -0.75 4.56 4.62 4yasA1 TYR 158 HB2 0.11 0.21 0.03 -0.04 3.06 3.36 4yasA1 TYR 158 HB3 0.10 -0.06 0.12 -0.04 2.98 3.10 4yasA1 TYR 158 HD2 0.15 0.02 -0.06 -0.04 7.15 7.22 4yasA1 TYR 158 HE2 0.28 0.01 -0.06 -0.04 6.85 7.03 4yasA1 THR 159 H 0.03 0.05 -0.54 -0.55 8.28 7.27 4yasA1 THR 159 HA -0.00 0.34 0.29 -0.75 4.39 4.26 4yasA1 THR 159 HB -0.00 -0.15 0.04 -0.04 4.32 4.16 4yasA1 THR 159 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 4yasA1 LEU 160 H 0.01 -0.08 -0.20 -0.55 8.37 7.55 4yasA1 LEU 160 HA 0.01 0.28 0.83 -0.75 4.35 4.71 4yasA1 LEU 160 HB2 -0.00 -0.13 -0.11 -0.04 1.64 1.36 4yasA1 LEU 160 HB3 -0.00 0.01 0.11 -0.04 1.64 1.72 4yasA1 LEU 160 HG -0.00 -0.05 -0.16 -0.04 1.64 1.38 4yasA1 LEU 160 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 4yasA1 LEU 160 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.81 4yasA1 CYS 161 H 0.07 0.37 -0.27 -0.55 8.50 8.13 4yasA1 CYS 161 HA 0.06 0.03 0.49 -0.75 4.58 4.41 4yasA1 CYS 161 HB2 0.26 0.18 0.06 -0.04 2.97 3.43 4yasA1 CYS 161 HB3 0.21 -0.08 0.03 -0.04 2.97 3.09 4yasA1 GLY 162 H 0.07 0.05 0.14 -0.55 8.43 8.15 4yasA1 GLY 162 HA2 0.04 0.22 0.44 -0.51 4.01 4.20 4yasA1 GLY 162 HA3 0.05 -0.01 0.38 -0.51 4.01 3.91 4yasA1 PRO 163 HA 0.13 0.11 0.48 -0.51 4.44 4.65 4yasA1 PRO 163 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 4yasA1 PRO 163 HB3 0.05 0.09 0.13 -0.04 2.02 2.25 4yasA1 PRO 163 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 4yasA1 PRO 163 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 4yasA1 PRO 163 HD2 0.03 0.08 0.27 -0.04 3.68 4.01 4yasA1 PRO 163 HD3 0.03 0.24 0.19 -0.04 3.65 4.07 4yasA1 GLU 164 H 0.04 0.13 -0.22 -0.55 8.60 8.01 4yasA1 GLU 164 HA -0.03 0.14 0.45 -0.75 4.29 4.10 4yasA1 GLU 164 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 4yasA1 GLU 164 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 4yasA1 GLU 164 HG2 0.06 0.02 -0.26 -0.04 2.34 2.11 4yasA1 GLU 164 HG3 0.04 0.07 -0.04 -0.04 2.34 2.37 4yasA1 GLU 165 H 0.08 0.20 -0.34 -0.55 8.60 8.00 4yasA1 GLU 165 HA 0.12 0.13 0.60 -0.75 4.29 4.38 4yasA1 GLU 165 HB2 0.18 0.13 0.05 -0.04 2.09 2.41 4yasA1 GLU 165 HB3 0.28 -0.01 -0.03 -0.04 1.99 2.19 4yasA1 GLU 165 HG2 0.12 -0.06 0.02 -0.04 2.34 2.38 4yasA1 GLU 165 HG3 0.14 -0.00 0.04 -0.04 2.34 2.47 4yasA1 TYR 166 H 0.15 0.50 -0.09 -0.55 8.29 8.30 4yasA1 TYR 166 HA -0.40 -0.00 0.42 -0.75 4.56 3.82 4yasA1 TYR 166 HB2 -0.04 0.11 0.03 -0.04 3.06 3.12 4yasA1 TYR 166 HB3 -0.08 0.08 0.11 -0.04 2.98 3.05 4yasA1 TYR 166 HD2 -0.21 -0.00 -0.06 -0.04 7.15 6.83 4yasA1 TYR 166 HE2 -0.11 -0.04 -0.05 -0.04 6.85 6.61 4yasA1 GLU 167 H -0.12 0.37 -0.38 -0.55 8.60 7.93 4yasA1 GLU 167 HA -0.48 0.02 0.36 -0.75 4.29 3.44 4yasA1 GLU 167 HB2 -0.13 0.16 0.13 -0.04 2.09 2.21 4yasA1 GLU 167 HB3 -0.15 0.10 0.07 -0.04 1.99 1.96 4yasA1 GLU 167 HG2 -0.14 -0.00 -0.03 -0.04 2.34 2.13 4yasA1 GLU 167 HG3 -0.22 -0.02 -0.11 -0.04 2.34 1.95 4yasA1 LEU 168 H -0.19 0.32 -0.27 -0.55 8.37 7.69 4yasA1 LEU 168 HA -0.39 0.04 0.41 -0.75 4.35 3.67 4yasA1 LEU 168 HB2 -0.07 0.14 0.16 -0.04 1.64 1.83 4yasA1 LEU 168 HB3 -0.39 -0.07 -0.02 -0.04 1.64 1.12 4yasA1 LEU 168 HG -0.15 0.13 0.11 -0.04 1.64 1.69 4yasA1 LEU 168 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 4yasA1 LEU 168 HD23 -0.28 -0.01 0.01 -0.04 0.89 0.57 4yasA1 ALA 169 H -0.35 0.39 -0.29 -0.55 8.40 7.60 4yasA1 ALA 169 HA -0.25 -0.03 0.42 -0.75 4.34 3.73 4yasA1 ALA 169 HB3 -0.54 0.03 0.08 -0.04 1.41 0.94 4yasA1 LYS 170 H -0.70 0.46 -0.05 -0.55 8.42 7.57 4yasA1 LYS 170 HA -0.68 0.01 0.41 -0.75 4.32 3.29 4yasA1 LYS 170 HB2 -0.70 0.10 0.11 -0.04 1.87 1.33 4yasA1 LYS 170 HB3 -1.16 -0.03 0.03 -0.04 1.79 0.59 4yasA1 LYS 170 HG2 -1.73 -0.10 0.04 -0.04 1.46 -0.36 4yasA1 LYS 170 HG3 -1.30 0.06 0.07 -0.04 1.46 0.25 4yasA1 LYS 170 HD2 -1.40 -0.04 -0.08 -0.04 1.69 0.14 4yasA1 LYS 170 HD3 -0.75 0.03 -0.01 -0.04 1.68 0.91 4yasA1 LYS 170 HE2 -0.67 0.03 -0.00 -0.04 2.99 2.31 4yasA1 LYS 170 HE3 -0.50 -0.08 -0.00 -0.04 2.99 2.37 4yasA1 MET 171 H -0.43 0.41 -0.22 -0.55 8.47 7.69 4yasA1 MET 171 HA -0.21 0.05 0.52 -0.75 4.52 4.12 4yasA1 MET 171 HB2 -0.37 0.03 0.13 -0.04 2.15 1.91 4yasA1 MET 171 HB3 -0.26 -0.05 -0.01 -0.04 2.03 1.67 4yasA1 MET 171 HG2 -0.19 -0.04 0.01 -0.04 2.63 2.37 4yasA1 MET 171 HG3 -0.28 0.07 0.02 -0.04 2.56 2.33 4yasA1 MET 171 HE3 -0.13 -0.01 -0.03 -0.04 2.10 1.88 4yasA1 LEU 172 H -0.53 0.40 -0.05 -0.55 8.37 7.66 4yasA1 LEU 172 HA -0.31 0.21 0.77 -0.75 4.35 4.27 4yasA1 LEU 172 HB2 -1.70 0.06 0.05 -0.04 1.64 0.00 4yasA1 LEU 172 HB3 -1.03 -0.14 0.01 -0.04 1.64 0.44 4yasA1 LEU 172 HG -0.63 0.01 -0.07 -0.04 1.64 0.91 4yasA1 LEU 172 HD13 -1.04 -0.05 -0.04 -0.04 0.93 -0.24 4yasA1 LEU 172 HD23 -0.34 0.02 -0.10 -0.04 0.89 0.43 4yasA1 THR 173 H -0.19 0.48 0.11 -0.55 8.28 8.13 4yasA1 THR 173 HA 0.14 0.12 0.66 -0.75 4.39 4.56 4yasA1 THR 173 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 4yasA1 THR 173 HG23 -0.10 -0.05 0.09 -0.04 1.22 1.11 4yasA1 ARG 174 H 0.11 0.33 0.36 -0.55 8.46 8.70 4yasA1 ARG 174 HA 0.04 0.18 0.90 -0.75 4.34 4.70 4yasA1 ARG 174 HB2 0.10 -0.04 0.14 -0.04 1.90 2.06 4yasA1 ARG 174 HB3 0.06 -0.06 0.22 -0.04 1.80 1.98 4yasA1 ARG 174 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 4yasA1 ARG 174 HG3 0.05 0.24 -0.11 -0.04 1.67 1.81 4yasA1 ARG 174 HD2 0.04 0.12 -0.00 -0.04 3.22 3.34 4yasA1 ARG 174 HD3 0.09 -0.18 -0.00 -0.04 3.22 3.09 4yasA1 LYS 175 H 0.05 0.11 0.21 -0.55 8.42 8.24 4yasA1 LYS 175 HA 0.15 0.15 0.63 -0.75 4.32 4.49 4yasA1 LYS 175 HB2 0.11 -0.09 0.14 -0.04 1.87 2.00 4yasA1 LYS 175 HB3 0.41 0.01 0.07 -0.04 1.79 2.23 4yasA1 LYS 175 HG2 -0.03 0.02 0.00 -0.04 1.46 1.40 4yasA1 LYS 175 HG3 -0.02 0.03 0.12 -0.04 1.46 1.55 4yasA1 LYS 175 HD2 -0.41 -0.03 -0.01 -0.04 1.69 1.20 4yasA1 LYS 175 HD3 -0.26 0.04 0.02 -0.04 1.68 1.44 4yasA1 LYS 175 HE2 -0.03 0.07 0.11 -0.04 2.99 3.10 4yasA1 LYS 175 HE3 -0.03 -0.17 0.07 -0.04 2.99 2.82 4yasA1 GLY 176 H 0.10 0.53 0.43 -0.55 8.43 8.94 4yasA1 GLY 176 HA2 0.01 0.21 0.78 -0.51 4.01 4.51 4yasA1 GLY 176 HA3 0.03 -0.08 0.40 -0.51 4.01 3.84 4yasA1 SER 177 H -0.22 0.32 0.21 -0.55 8.46 8.23 4yasA1 SER 177 HA -0.27 0.14 0.62 -0.75 4.49 4.22 4yasA1 SER 177 HB2 -0.44 0.13 -0.11 -0.04 3.95 3.50 4yasA1 SER 177 HB3 -1.58 0.01 -0.06 -0.04 3.93 2.26 4yasA1 LEU 178 H -0.17 0.26 0.17 -0.55 8.37 8.08 4yasA1 LEU 178 HA 0.22 0.16 0.74 -0.75 4.35 4.72 4yasA1 LEU 178 HB2 -0.06 -0.03 0.12 -0.04 1.64 1.63 4yasA1 LEU 178 HB3 0.07 0.02 0.06 -0.04 1.64 1.75 4yasA1 LEU 178 HG 0.13 -0.00 0.02 -0.04 1.64 1.74 4yasA1 LEU 178 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.69 4yasA1 LEU 178 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.74 4yasA1 PHE 179 H -0.33 0.14 -0.05 -0.55 8.34 7.54 4yasA1 PHE 179 HA 0.02 0.07 0.27 -0.75 4.62 4.22 4yasA1 PHE 179 HB2 0.41 0.20 -0.09 -0.04 3.15 3.62 4yasA1 PHE 179 HB3 0.16 -0.09 0.13 -0.04 3.06 3.22 4yasA1 PHE 179 HD2 0.05 0.07 -0.32 -0.04 7.28 7.03 4yasA1 PHE 179 HE2 -0.22 0.18 -0.23 -0.04 7.38 7.07 4yasA1 PHE 179 HZ 0.01 0.07 -0.16 -0.04 7.32 7.20 4yasA1 GLN 180 H 0.01 0.08 -0.20 -0.55 8.47 7.81 4yasA1 GLN 180 HA 0.05 0.13 0.26 -0.75 4.36 4.04 4yasA1 GLN 180 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.09 4yasA1 GLN 180 HB3 -0.05 -0.00 0.08 -0.04 2.02 2.01 4yasA1 GLN 180 HG2 -0.03 0.03 -0.12 -0.04 2.40 2.24 4yasA1 GLN 180 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 4yasA1 GLN 180 HE21 -0.09 0.09 -0.08 -0.04 6.97 6.85 4yasA1 GLN 180 HE22 -0.05 -0.05 -0.13 -0.04 7.69 7.41 4yasA1 ASN 181 H 0.00 0.05 -0.10 -0.55 8.53 7.93 4yasA1 ASN 181 HA 0.00 0.13 0.44 -0.75 4.76 4.58 4yasA1 ASN 181 HB2 -0.01 0.09 0.04 -0.04 2.88 2.97 4yasA1 ASN 181 HB3 -0.03 0.02 0.10 -0.04 2.79 2.83 4yasA1 ASN 181 HD21 -0.05 0.21 0.02 -0.04 7.03 7.17 4yasA1 ASN 181 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 4yasA1 ILE 182 H 0.11 0.08 -0.23 -0.55 8.25 7.67 4yasA1 ILE 182 HA 0.05 0.18 0.54 -0.75 4.18 4.20 4yasA1 ILE 182 HB 0.07 0.11 0.11 -0.04 1.89 2.13 4yasA1 ILE 182 HG12 0.06 0.05 -0.09 -0.04 1.49 1.47 4yasA1 ILE 182 HG13 0.06 0.02 0.15 -0.04 1.21 1.40 4yasA1 ILE 182 HG23 0.20 0.03 0.03 -0.04 0.93 1.16 4yasA1 ILE 182 HD13 0.17 -0.05 0.00 -0.04 0.88 0.96 4yasA1 LEU 183 H 0.10 0.43 -0.11 -0.55 8.37 8.25 4yasA1 LEU 183 HA 0.01 0.04 0.39 -0.75 4.35 4.04 4yasA1 LEU 183 HB2 0.03 0.08 0.08 -0.04 1.64 1.79 4yasA1 LEU 183 HB3 -0.02 -0.08 -0.25 -0.04 1.64 1.25 4yasA1 LEU 183 HG 0.13 0.01 0.03 -0.04 1.64 1.77 4yasA1 LEU 183 HD13 -0.14 -0.00 -0.07 -0.04 0.93 0.68 4yasA1 LEU 183 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.72 4yasA1 ALA 184 H 0.02 0.38 -0.22 -0.55 8.40 8.03 4yasA1 ALA 184 HA -0.01 -0.12 0.40 -0.75 4.34 3.86 4yasA1 ALA 184 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 4yasA1 LYS 185 H 0.02 0.20 -0.37 -0.55 8.42 7.72 4yasA1 LYS 185 HA 0.03 0.16 0.79 -0.75 4.32 4.55 4yasA1 LYS 185 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 4yasA1 LYS 185 HB3 0.02 -0.03 0.13 -0.04 1.79 1.86 4yasA1 LYS 185 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 4yasA1 LYS 185 HG3 0.02 0.02 -0.05 -0.04 1.46 1.41 4yasA1 LYS 185 HD2 0.02 -0.10 -0.02 -0.04 1.69 1.54 4yasA1 LYS 185 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 4yasA1 LYS 185 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 4yasA1 LYS 185 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 4yasA1 ARG 186 H -0.00 0.14 -0.30 -0.55 8.46 7.75 4yasA1 ARG 186 HA -0.00 0.02 0.54 -0.75 4.34 4.14 4yasA1 ARG 186 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 4yasA1 ARG 186 HB3 -0.10 0.07 0.12 -0.04 1.80 1.85 4yasA1 ARG 186 HG2 -0.08 0.23 0.03 -0.04 1.67 1.80 4yasA1 ARG 186 HG3 -0.01 -0.13 0.06 -0.04 1.67 1.55 4yasA1 ARG 186 HD2 -0.02 -0.17 0.00 -0.04 3.22 2.98 4yasA1 ARG 186 HD3 -0.33 0.07 -0.02 -0.04 3.22 2.90 4yasA1 PRO 187 HA 0.06 0.01 0.62 -0.51 4.44 4.62 4yasA1 PRO 187 HB2 -0.00 0.11 -0.01 -0.04 2.28 2.33 4yasA1 PRO 187 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 4yasA1 PRO 187 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 4yasA1 PRO 187 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 4yasA1 PRO 187 HD2 -0.00 0.01 0.28 -0.04 3.68 3.92 4yasA1 PRO 187 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 4yasA1 PHE 188 H 0.25 0.05 0.12 -0.55 8.34 8.21 4yasA1 PHE 188 HA -0.29 0.01 0.36 -0.75 4.62 3.94 4yasA1 PHE 188 HB2 -0.06 -0.09 0.06 -0.04 3.15 3.02 4yasA1 PHE 188 HB3 -0.06 0.22 0.02 -0.04 3.06 3.20 4yasA1 PHE 188 HD2 -0.08 0.13 -0.06 -0.04 7.28 7.23 4yasA1 PHE 188 HE2 -0.08 0.15 -0.10 -0.04 7.38 7.30 4yasA1 PHE 188 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.16 4yasA1 PHE 189 H -0.31 0.12 0.17 -0.55 8.34 7.76 4yasA1 PHE 189 HA 0.06 0.03 0.53 -0.75 4.62 4.49 4yasA1 PHE 189 HB2 0.04 0.19 0.04 -0.04 3.15 3.39 4yasA1 PHE 189 HB3 0.08 -0.04 -0.01 -0.04 3.06 3.05 4yasA1 PHE 189 HD2 -0.10 0.11 -0.01 -0.04 7.28 7.24 4yasA1 PHE 189 HE2 -0.10 -0.04 -0.02 -0.04 7.38 7.19 4yasA1 PHE 189 HZ -0.12 -0.07 0.02 -0.04 7.32 7.10 4yasA1 THR 190 H 0.26 0.06 0.18 -0.55 8.28 8.23 4yasA1 THR 190 HA 0.15 0.28 0.73 -0.75 4.39 4.79 4yasA1 THR 190 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 4yasA1 THR 190 HG23 0.09 0.06 0.04 -0.04 1.22 1.36 4yasA1 LYS 191 H 0.09 0.22 0.15 -0.55 8.42 8.33 4yasA1 LYS 191 HA 0.10 0.10 0.51 -0.75 4.32 4.28 4yasA1 LYS 191 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 4yasA1 LYS 191 HB3 0.05 0.09 0.01 -0.04 1.79 1.89 4yasA1 LYS 191 HG2 0.08 0.01 0.01 -0.04 1.46 1.52 4yasA1 LYS 191 HG3 0.07 0.02 0.07 -0.04 1.46 1.58 4yasA1 LYS 191 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 4yasA1 LYS 191 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 4yasA1 LYS 191 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 4yasA1 LYS 191 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 4yasA1 GLU 192 H 0.06 0.03 -0.14 -0.55 8.60 8.01 4yasA1 GLU 192 HA 0.03 0.22 0.44 -0.75 4.29 4.24 4yasA1 GLU 192 HB2 0.03 0.07 0.05 -0.04 2.09 2.20 4yasA1 GLU 192 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 4yasA1 GLU 192 HG2 0.04 0.03 -0.13 -0.04 2.34 2.24 4yasA1 GLU 192 HG3 0.03 0.05 -0.04 -0.04 2.34 2.33 4yasA1 GLY 193 H 0.10 -0.08 -0.38 -0.55 8.43 7.52 4yasA1 GLY 193 HA2 0.06 0.19 0.70 -0.51 4.01 4.46 4yasA1 GLY 193 HA3 0.10 -0.04 0.33 -0.51 4.01 3.89 4yasA1 TYR 194 H 0.25 0.01 -0.03 -0.55 8.29 7.97 4yasA1 TYR 194 HA 0.05 0.05 0.24 -0.75 4.56 4.15 4yasA1 TYR 194 HB2 0.02 0.03 0.08 -0.04 3.06 3.16 4yasA1 TYR 194 HB3 0.11 0.04 0.02 -0.04 2.98 3.11 4yasA1 TYR 194 HD2 0.05 -0.01 -0.22 -0.04 7.15 6.92 4yasA1 TYR 194 HE2 0.05 0.01 -0.35 -0.04 6.85 6.52 4yasA1 GLY 195 H 0.12 0.39 -0.14 -0.55 8.43 8.26 4yasA1 GLY 195 HA2 -0.09 -0.00 0.20 -0.51 4.01 3.61 4yasA1 GLY 195 HA3 0.04 -0.06 0.31 -0.51 4.01 3.80 4yasA1 SER 196 H 0.01 0.18 -0.71 -0.55 8.46 7.39 4yasA1 SER 196 HA -0.02 0.03 0.42 -0.75 4.49 4.17 4yasA1 SER 196 HB2 0.01 -0.10 0.07 -0.04 3.95 3.88 4yasA1 SER 196 HB3 0.02 -0.05 0.01 -0.04 3.93 3.86 4yasA1 ILE 197 H -0.05 0.30 -0.22 -0.55 8.25 7.74 4yasA1 ILE 197 HA -0.02 0.13 0.50 -0.75 4.18 4.04 4yasA1 ILE 197 HB 0.00 -0.03 -0.03 -0.04 1.89 1.79 4yasA1 ILE 197 HG12 -0.03 0.27 0.06 -0.04 1.49 1.75 4yasA1 ILE 197 HG13 -0.01 -0.02 -0.30 -0.04 1.21 0.85 4yasA1 ILE 197 HG23 0.04 0.04 -0.01 -0.04 0.93 0.97 4yasA1 ILE 197 HD13 0.16 -0.06 -0.13 -0.04 0.88 0.81 4yasA1 LYS 198 H -0.06 0.21 0.17 -0.55 8.42 8.18 4yasA1 LYS 198 HA -0.12 0.06 0.63 -0.75 4.32 4.14 4yasA1 LYS 198 HB2 -0.29 0.06 0.26 -0.04 1.87 1.87 4yasA1 LYS 198 HB3 -0.63 -0.06 0.04 -0.04 1.79 1.09 4yasA1 LYS 198 HG2 -0.01 0.07 0.13 -0.04 1.46 1.61 4yasA1 LYS 198 HG3 0.11 0.04 0.09 -0.04 1.46 1.66 4yasA1 LYS 198 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 4yasA1 LYS 198 HD3 -0.03 0.05 0.03 -0.04 1.68 1.69 4yasA1 LYS 198 HE2 0.20 0.01 0.03 -0.04 2.99 3.19 4yasA1 LYS 198 HE3 0.10 -0.04 0.03 -0.04 2.99 3.03 4yasA1 LYS 199 H -0.10 0.13 0.24 -0.55 8.42 8.14 4yasA1 LYS 199 HA 0.20 0.29 1.00 -0.75 4.32 5.06 4yasA1 LYS 199 HB2 -0.08 -0.06 0.19 -0.04 1.87 1.88 4yasA1 LYS 199 HB3 0.11 -0.03 -0.02 -0.04 1.79 1.80 4yasA1 LYS 199 HG2 0.29 -0.05 -0.23 -0.04 1.46 1.44 4yasA1 LYS 199 HG3 -0.04 0.30 -0.37 -0.04 1.46 1.30 4yasA1 LYS 199 HD2 -0.24 0.02 -0.08 -0.04 1.69 1.35 4yasA1 LYS 199 HD3 -0.01 -0.08 -0.11 -0.04 1.68 1.43 4yasA1 LYS 199 HE2 -0.59 -0.12 -0.17 -0.04 2.99 2.07 4yasA1 LYS 199 HE3 -0.51 -0.07 -0.14 -0.04 2.99 2.23 4yasA1 ILE 200 H 0.24 0.71 0.42 -0.55 8.25 9.07 4yasA1 ILE 200 HA 0.18 0.24 0.97 -0.75 4.18 4.81 4yasA1 ILE 200 HB 0.15 -0.03 0.12 -0.04 1.89 2.08 4yasA1 ILE 200 HG12 0.25 0.01 -0.14 -0.04 1.49 1.58 4yasA1 ILE 200 HG13 0.04 0.04 -0.26 -0.04 1.21 0.99 4yasA1 ILE 200 HG23 0.38 -0.02 -0.23 -0.04 0.93 1.02 4yasA1 ILE 200 HD13 -0.39 0.01 -0.26 -0.04 0.88 0.19 4yasA1 TYR 201 H 0.30 0.66 0.38 -0.55 8.29 9.08 4yasA1 TYR 201 HA 0.27 0.08 0.95 -0.75 4.56 5.11 4yasA1 TYR 201 HB2 -0.00 0.06 0.03 -0.04 3.06 3.11 4yasA1 TYR 201 HB3 0.04 -0.03 0.24 -0.04 2.98 3.19 4yasA1 TYR 201 HD2 -0.07 -0.01 -0.19 -0.04 7.15 6.84 4yasA1 TYR 201 HE2 -0.29 -0.03 -0.12 -0.04 6.85 6.37 4yasA1 VAL 202 H -0.01 0.79 0.48 -0.55 8.24 8.95 4yasA1 VAL 202 HA 0.31 0.36 1.04 -0.75 4.13 5.08 4yasA1 VAL 202 HB 0.02 -0.01 0.21 -0.04 2.12 2.30 4yasA1 VAL 202 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.78 4yasA1 VAL 202 HG23 0.12 0.01 -0.17 -0.04 0.95 0.86 4yasA1 TRP 203 H 0.27 0.61 0.45 -0.55 7.97 8.75 4yasA1 TRP 203 HA -0.07 -0.02 0.69 -0.75 4.62 4.46 4yasA1 TRP 203 HB2 0.14 0.00 0.12 -0.04 3.23 3.46 4yasA1 TRP 203 HB3 0.10 0.08 -0.25 -0.04 3.23 3.12 4yasA1 TRP 203 HD1 0.26 0.15 -0.14 -0.04 7.22 7.45 4yasA1 TRP 203 HE1 0.11 0.03 -0.18 -0.04 10.20 10.11 4yasA1 TRP 203 HE3 0.16 0.12 -0.20 -0.04 7.59 7.63 4yasA1 TRP 203 HZ2 0.05 0.04 -0.09 -0.04 7.44 7.40 4yasA1 TRP 203 HZ3 0.10 -0.03 -0.02 -0.04 7.13 7.15 4yasA1 TRP 203 HH2 0.06 0.02 -0.04 -0.04 7.19 7.19 4yasA1 THR 204 H 0.10 0.21 0.22 -0.55 8.28 8.26 4yasA1 THR 204 HA -0.50 0.33 0.91 -0.75 4.39 4.39 4yasA1 THR 204 HB -0.15 0.06 0.00 -0.04 4.32 4.20 4yasA1 THR 204 HG23 -0.04 -0.06 -0.18 -0.04 1.22 0.91 4yasA1 ASP 205 H -0.57 0.25 0.11 -0.55 8.40 7.65 4yasA1 ASP 205 HA 0.07 0.14 0.67 -0.75 4.63 4.76 4yasA1 ASP 205 HB2 0.04 0.03 0.17 -0.04 2.71 2.90 4yasA1 ASP 205 HB3 -0.42 0.02 0.09 -0.04 2.70 2.35 4yasA1 GLN 206 H -0.10 0.06 -0.39 -0.55 8.47 7.50 4yasA1 GLN 206 HA 0.01 0.22 0.73 -0.75 4.36 4.57 4yasA1 GLN 206 HB2 -0.05 0.11 -0.16 -0.04 2.15 2.01 4yasA1 GLN 206 HB3 -0.02 0.06 0.07 -0.04 2.02 2.10 4yasA1 GLN 206 HG2 -0.07 -0.13 -0.07 -0.04 2.40 2.09 4yasA1 GLN 206 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 4yasA1 GLN 206 HE21 0.00 0.03 -0.06 -0.04 6.97 6.91 4yasA1 GLN 206 HE22 -0.03 -0.10 -0.21 -0.04 7.69 7.31 4yasA1 ASP 207 H 0.07 0.28 -0.40 -0.55 8.40 7.81 4yasA1 ASP 207 HA 0.04 -0.18 0.49 -0.75 4.63 4.23 4yasA1 ASP 207 HB2 0.14 0.01 0.09 -0.04 2.71 2.92 4yasA1 ASP 207 HB3 0.23 0.26 0.11 -0.04 2.70 3.25 4yasA1 GLU 208 H -0.02 0.07 0.25 -0.55 8.60 8.36 4yasA1 GLU 208 HA 0.03 0.19 0.61 -0.75 4.29 4.37 4yasA1 GLU 208 HB2 -0.04 0.06 0.27 -0.04 2.09 2.34 4yasA1 GLU 208 HB3 0.01 -0.00 0.22 -0.04 1.99 2.18 4yasA1 GLU 208 HG2 0.01 0.07 0.11 -0.04 2.34 2.48 4yasA1 GLU 208 HG3 0.01 0.07 0.13 -0.04 2.34 2.51 4yasA1 ILE 209 H -0.21 -0.10 -0.17 -0.55 8.25 7.22 4yasA1 ILE 209 HA -1.01 0.26 0.79 -0.75 4.18 3.46 4yasA1 ILE 209 HB -0.71 0.01 -0.14 -0.04 1.89 1.01 4yasA1 ILE 209 HG12 -0.58 -0.03 -0.17 -0.04 1.49 0.67 4yasA1 ILE 209 HG13 -1.99 0.08 0.04 -0.04 1.21 -0.71 4yasA1 ILE 209 HG23 -0.84 -0.01 0.00 -0.04 0.93 0.04 4yasA1 ILE 209 HD13 -1.09 -0.01 -0.07 -0.04 0.88 -0.33 4yasA1 PHE 210 H 0.04 0.02 -0.02 -0.55 8.34 7.82 4yasA1 PHE 210 HA 0.04 0.14 0.65 -0.75 4.62 4.70 4yasA1 PHE 210 HB2 0.20 -0.07 0.19 -0.04 3.15 3.43 4yasA1 PHE 210 HB3 0.37 0.04 0.07 -0.04 3.06 3.49 4yasA1 PHE 210 HD2 0.04 -0.05 -0.33 -0.04 7.28 6.90 4yasA1 PHE 210 HE2 0.13 -0.07 -0.15 -0.04 7.38 7.25 4yasA1 PHE 210 HZ 0.20 -0.11 -0.10 -0.04 7.32 7.27 4yasA1 LEU 211 H 0.14 0.35 -0.26 -0.55 8.37 8.04 4yasA1 LEU 211 HA 0.19 0.33 0.30 -0.75 4.35 4.41 4yasA1 LEU 211 HB2 0.16 -0.13 0.03 -0.04 1.64 1.67 4yasA1 LEU 211 HB3 0.15 -0.01 0.07 -0.04 1.64 1.82 4yasA1 LEU 211 HG 0.17 0.13 -0.14 -0.04 1.64 1.76 4yasA1 LEU 211 HD13 0.16 0.02 0.02 -0.04 0.93 1.09 4yasA1 LEU 211 HD23 0.13 0.04 -0.09 -0.04 0.89 0.93 4yasA1 PRO 212 HA 0.41 0.03 0.44 -0.51 4.44 4.81 4yasA1 PRO 212 HB2 0.20 0.02 0.07 -0.04 2.28 2.53 4yasA1 PRO 212 HB3 0.40 0.02 0.12 -0.04 2.02 2.51 4yasA1 PRO 212 HG2 0.18 0.09 0.16 -0.04 2.03 2.42 4yasA1 PRO 212 HG3 0.32 0.01 0.23 -0.04 2.03 2.55 4yasA1 PRO 212 HD2 0.16 0.07 0.22 -0.04 3.68 4.09 4yasA1 PRO 212 HD3 0.19 0.30 0.23 -0.04 3.65 4.34 4yasA1 GLU 213 H 0.14 0.15 -0.22 -0.55 8.60 8.13 4yasA1 GLU 213 HA 0.09 0.08 0.36 -0.75 4.29 4.07 4yasA1 GLU 213 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 4yasA1 GLU 213 HB3 0.10 -0.02 0.02 -0.04 1.99 2.05 4yasA1 GLU 213 HG2 0.05 0.01 -0.27 -0.04 2.34 2.08 4yasA1 GLU 213 HG3 0.06 0.01 0.00 -0.04 2.34 2.37 4yasA1 PHE 214 H 0.23 0.19 -0.28 -0.55 8.34 7.93 4yasA1 PHE 214 HA -0.01 0.09 0.39 -0.75 4.62 4.34 4yasA1 PHE 214 HB2 -0.08 0.01 0.04 -0.04 3.15 3.08 4yasA1 PHE 214 HB3 -0.00 0.09 -0.00 -0.04 3.06 3.11 4yasA1 PHE 214 HD2 -0.25 0.00 -0.14 -0.04 7.28 6.84 4yasA1 PHE 214 HE2 -0.42 0.01 -0.11 -0.04 7.38 6.82 4yasA1 PHE 214 HZ -0.09 -0.07 -0.09 -0.04 7.32 7.03 4yasA1 GLN 215 H 0.10 0.48 -0.15 -0.55 8.47 8.35 4yasA1 GLN 215 HA -0.27 0.05 0.31 -0.75 4.36 3.70 4yasA1 GLN 215 HB2 -0.20 0.03 0.03 -0.04 2.15 1.97 4yasA1 GLN 215 HB3 -0.30 -0.02 -0.03 -0.04 2.02 1.62 4yasA1 GLN 215 HG2 0.34 -0.10 -0.14 -0.04 2.40 2.47 4yasA1 GLN 215 HG3 0.41 0.31 -0.20 -0.04 2.39 2.87 4yasA1 GLN 215 HE21 0.44 -0.20 0.16 -0.04 6.97 7.33 4yasA1 GLN 215 HE22 0.51 0.45 0.14 -0.04 7.69 8.75 4yasA1 LEU 216 H -0.20 0.67 -0.08 -0.55 8.37 8.21 4yasA1 LEU 216 HA -0.45 0.03 0.41 -0.75 4.35 3.58 4yasA1 LEU 216 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 4yasA1 LEU 216 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.49 4yasA1 LEU 216 HG -0.31 -0.05 0.03 -0.04 1.64 1.28 4yasA1 LEU 216 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.93 4yasA1 LEU 216 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 4yasA1 TRP 217 H 0.06 0.36 -0.35 -0.55 7.97 7.49 4yasA1 TRP 217 HA -0.14 0.02 0.47 -0.75 4.62 4.21 4yasA1 TRP 217 HB2 -0.09 0.10 0.14 -0.04 3.23 3.35 4yasA1 TRP 217 HB3 -0.21 0.14 0.17 -0.04 3.23 3.30 4yasA1 TRP 217 HD1 -0.05 -0.00 0.00 -0.04 7.22 7.13 4yasA1 TRP 217 HE1 -0.05 -0.01 -0.03 -0.04 10.20 10.07 4yasA1 TRP 217 HE3 -0.43 0.13 -0.14 -0.04 7.59 7.11 4yasA1 TRP 217 HZ2 -0.26 -0.00 -0.06 -0.04 7.44 7.07 4yasA1 TRP 217 HZ3 -0.16 -0.08 -0.05 -0.04 7.13 6.80 4yasA1 TRP 217 HH2 -0.83 -0.06 -0.16 -0.04 7.19 6.10 4yasA1 GLN 218 H -0.24 0.39 -0.25 -0.55 8.47 7.83 4yasA1 GLN 218 HA -0.64 0.02 0.48 -0.75 4.36 3.46 4yasA1 GLN 218 HB2 -0.43 0.12 0.11 -0.04 2.15 1.91 4yasA1 GLN 218 HB3 -0.27 0.02 0.00 -0.04 2.02 1.73 4yasA1 GLN 218 HG2 -0.06 -0.06 0.00 -0.04 2.40 2.24 4yasA1 GLN 218 HG3 -0.80 0.26 0.03 -0.04 2.39 1.83 4yasA1 GLN 218 HE21 0.26 0.30 0.08 -0.04 6.97 7.57 4yasA1 GLN 218 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 4yasA1 ILE 219 H -0.56 0.40 -0.12 -0.55 8.25 7.43 4yasA1 ILE 219 HA -0.51 0.12 0.36 -0.75 4.18 3.39 4yasA1 ILE 219 HB -0.44 0.04 0.11 -0.04 1.89 1.56 4yasA1 ILE 219 HG12 -0.92 -0.00 0.01 -0.04 1.49 0.53 4yasA1 ILE 219 HG13 -1.18 0.11 0.05 -0.04 1.21 0.14 4yasA1 ILE 219 HG23 -0.27 -0.01 -0.11 -0.04 0.93 0.51 4yasA1 ILE 219 HD13 -0.76 -0.04 -0.11 -0.04 0.88 -0.07 4yasA1 GLU 220 H -0.36 0.34 -0.37 -0.55 8.60 7.67 4yasA1 GLU 220 HA -0.20 0.03 0.36 -0.75 4.29 3.72 4yasA1 GLU 220 HB2 -0.22 0.19 0.14 -0.04 2.09 2.16 4yasA1 GLU 220 HB3 -0.33 0.06 0.05 -0.04 1.99 1.73 4yasA1 GLU 220 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.16 4yasA1 GLU 220 HG3 -0.10 -0.06 -0.02 -0.04 2.34 2.12 4yasA1 ASN 221 H -0.57 0.37 -0.23 -0.55 8.53 7.55 4yasA1 ASN 221 HA -0.29 -0.02 0.41 -0.75 4.76 4.12 4yasA1 ASN 221 HB2 -1.24 0.01 0.10 -0.04 2.88 1.71 4yasA1 ASN 221 HB3 -0.70 0.10 0.15 -0.04 2.79 2.30 4yasA1 ASN 221 HD21 0.05 -0.17 -0.11 -0.04 7.03 6.76 4yasA1 ASN 221 HD22 -0.21 0.14 -0.11 -0.04 7.74 7.51 4yasA1 TYR 222 H -0.19 0.53 -0.38 -0.55 8.29 7.70 4yasA1 TYR 222 HA -0.14 0.02 0.70 -0.75 4.56 4.39 4yasA1 TYR 222 HB2 -0.12 -0.12 -0.29 -0.04 3.06 2.49 4yasA1 TYR 222 HB3 -0.18 0.05 0.06 -0.04 2.98 2.86 4yasA1 TYR 222 HD2 -0.10 0.01 -0.01 -0.04 7.15 7.01 4yasA1 TYR 222 HE2 -0.16 -0.03 -0.05 -0.04 6.85 6.57 4yasA1 LYS 223 H -0.20 0.07 -0.02 -0.55 8.42 7.71 4yasA1 LYS 223 HA -0.22 0.23 0.43 -0.75 4.32 4.00 4yasA1 LYS 223 HB2 -0.15 0.01 0.10 -0.04 1.87 1.79 4yasA1 LYS 223 HB3 -0.19 -0.08 0.14 -0.04 1.79 1.62 4yasA1 LYS 223 HG2 -0.11 -0.09 0.00 -0.04 1.46 1.22 4yasA1 LYS 223 HG3 -0.13 0.02 -0.09 -0.04 1.46 1.22 4yasA1 LYS 223 HD2 -0.09 -0.07 -0.03 -0.04 1.69 1.45 4yasA1 LYS 223 HD3 -0.14 0.19 0.01 -0.04 1.68 1.70 4yasA1 LYS 223 HE2 -0.17 0.24 -0.01 -0.04 2.99 3.01 4yasA1 LYS 223 HE3 -0.11 -0.10 -0.03 -0.04 2.99 2.71 4yasA1 PRO 224 HA -0.18 0.07 0.67 -0.51 4.44 4.49 4yasA1 PRO 224 HB2 -0.02 -0.03 -0.04 -0.04 2.28 2.14 4yasA1 PRO 224 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 4yasA1 PRO 224 HG2 -0.25 -0.10 0.07 -0.04 2.03 1.71 4yasA1 PRO 224 HG3 -0.22 0.10 0.06 -0.04 2.03 1.93 4yasA1 PRO 224 HD2 -0.19 -0.01 0.19 -0.04 3.68 3.63 4yasA1 PRO 224 HD3 -0.28 0.34 0.29 -0.04 3.65 3.96 4yasA1 ASP 225 H -0.07 0.25 0.36 -0.55 8.40 8.38 4yasA1 ASP 225 HA -0.04 0.08 0.62 -0.75 4.63 4.53 4yasA1 ASP 225 HB2 -0.04 0.03 0.17 -0.04 2.71 2.82 4yasA1 ASP 225 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 4yasA1 LYS 226 H 0.04 0.34 0.06 -0.55 8.42 8.31 4yasA1 LYS 226 HA -0.01 0.15 0.69 -0.75 4.32 4.39 4yasA1 LYS 226 HB2 0.19 0.00 -0.24 -0.04 1.87 1.78 4yasA1 LYS 226 HB3 0.16 -0.11 -0.12 -0.04 1.79 1.68 4yasA1 LYS 226 HG2 0.04 0.09 0.01 -0.04 1.46 1.56 4yasA1 LYS 226 HG3 0.16 -0.01 -0.09 -0.04 1.46 1.48 4yasA1 LYS 226 HD2 -0.85 -0.06 -0.19 -0.04 1.69 0.55 4yasA1 LYS 226 HD3 -0.23 -0.11 0.10 -0.04 1.68 1.40 4yasA1 LYS 226 HE2 -0.12 0.02 0.02 -0.04 2.99 2.87 4yasA1 LYS 226 HE3 -0.20 -0.01 -0.04 -0.04 2.99 2.70 4yasA1 VAL 227 H -0.09 0.25 0.14 -0.55 8.24 7.99 4yasA1 VAL 227 HA 0.20 0.21 1.05 -0.75 4.13 4.83 4yasA1 VAL 227 HB 0.04 -0.02 0.10 -0.04 2.12 2.19 4yasA1 VAL 227 HG13 0.30 -0.02 -0.15 -0.04 0.97 1.06 4yasA1 VAL 227 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 4yasA1 TYR 228 H 0.41 0.72 0.29 -0.55 8.29 9.16 4yasA1 TYR 228 HA 0.12 0.19 0.94 -0.75 4.56 5.05 4yasA1 TYR 228 HB2 0.11 -0.07 0.10 -0.04 3.06 3.16 4yasA1 TYR 228 HB3 0.06 -0.01 -0.07 -0.04 2.98 2.92 4yasA1 TYR 228 HD2 0.09 -0.02 -0.14 -0.04 7.15 7.04 4yasA1 TYR 228 HE2 0.10 0.02 -0.11 -0.04 6.85 6.82 4yasA1 LYS 229 H 0.13 0.23 0.09 -0.55 8.42 8.32 4yasA1 LYS 229 HA -0.29 0.24 1.01 -0.75 4.32 4.53 4yasA1 LYS 229 HB2 0.10 0.02 -0.04 -0.04 1.87 1.91 4yasA1 LYS 229 HB3 -0.04 -0.00 0.13 -0.04 1.79 1.84 4yasA1 LYS 229 HG2 -0.41 -0.01 -0.23 -0.04 1.46 0.77 4yasA1 LYS 229 HG3 -1.29 -0.04 -0.06 -0.04 1.46 0.03 4yasA1 LYS 229 HD2 0.08 0.03 -0.06 -0.04 1.69 1.70 4yasA1 LYS 229 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.54 4yasA1 LYS 229 HE2 -0.67 -0.12 -0.04 -0.04 2.99 2.12 4yasA1 LYS 229 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.91 4yasA1 VAL 230 H -0.22 0.69 0.32 -0.55 8.24 8.49 4yasA1 VAL 230 HA -0.07 0.10 0.78 -0.75 4.13 4.18 4yasA1 VAL 230 HB -0.14 -0.03 -0.01 -0.04 2.12 1.90 4yasA1 VAL 230 HG13 -0.08 0.02 -0.17 -0.04 0.97 0.71 4yasA1 VAL 230 HG23 -0.06 0.00 -0.14 -0.04 0.95 0.71 4yasA1 GLU 231 H -0.07 0.16 0.12 -0.55 8.60 8.26 4yasA1 GLU 231 HA -0.13 0.01 0.65 -0.75 4.29 4.08 4yasA1 GLU 231 HB2 -0.05 -0.00 0.14 -0.04 2.09 2.14 4yasA1 GLU 231 HB3 -0.05 0.01 0.01 -0.04 1.99 1.92 4yasA1 GLU 231 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 4yasA1 GLU 231 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 4yasA1 GLY 232 H -0.09 0.05 0.17 -0.55 8.43 8.01 4yasA1 GLY 232 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 4yasA1 GLY 232 HA3 -0.05 0.08 0.44 -0.51 4.01 3.97 4yasA1 GLY 233 H -0.04 0.11 0.12 -0.55 8.43 8.07 4yasA1 GLY 233 HA2 -0.04 0.03 0.23 -0.51 4.01 3.73 4yasA1 GLY 233 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 4yasA1 ASP 234 H -0.06 0.10 -0.03 -0.55 8.40 7.87 4yasA1 ASP 234 HA -0.02 0.33 0.44 -0.75 4.63 4.62 4yasA1 ASP 234 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.71 4yasA1 ASP 234 HB3 -0.01 0.14 -0.19 -0.04 2.70 2.59 4yasA1 HIS 235 H 0.03 0.21 0.17 -0.55 8.41 8.28 4yasA1 HIS 235 HA -0.12 0.06 0.50 -0.75 4.63 4.31 4yasA1 HIS 235 HB2 -0.15 -0.06 0.32 -0.04 3.26 3.33 4yasA1 HIS 235 HB3 -0.21 0.27 0.32 -0.04 3.20 3.54 4yasA1 HIS 235 HD2 -0.30 -0.00 0.03 -0.04 6.97 6.66 4yasA1 HIS 235 HE1 -1.46 0.12 0.17 -0.04 7.75 6.53 4yasA1 LYS 236 H -0.17 0.19 -0.18 -0.55 8.42 7.70 4yasA1 LYS 236 HA -0.32 0.17 0.80 -0.75 4.32 4.22 4yasA1 LYS 236 HB2 -0.29 -0.01 0.17 -0.04 1.87 1.70 4yasA1 LYS 236 HB3 -0.29 -0.05 0.12 -0.04 1.79 1.53 4yasA1 LYS 236 HG2 -0.63 0.20 -0.06 -0.04 1.46 0.93 4yasA1 LYS 236 HG3 -1.23 0.01 -0.06 -0.04 1.46 0.14 4yasA1 LYS 236 HD2 -0.51 -0.02 -0.00 -0.04 1.69 1.12 4yasA1 LYS 236 HD3 -0.55 0.06 -0.07 -0.04 1.68 1.08 4yasA1 LYS 236 HE2 -0.37 0.00 -0.06 -0.04 2.99 2.52 4yasA1 LYS 236 HE3 -0.36 0.02 -0.05 -0.04 2.99 2.56 4yasA1 LEU 237 H -0.12 0.48 -0.21 -0.55 8.37 7.97 4yasA1 LEU 237 HA -0.08 -0.04 0.38 -0.75 4.35 3.86 4yasA1 LEU 237 HB2 -0.44 0.03 -0.02 -0.04 1.64 1.17 4yasA1 LEU 237 HB3 -0.15 0.02 -0.08 -0.04 1.64 1.39 4yasA1 LEU 237 HG -0.17 0.21 -0.00 -0.04 1.64 1.63 4yasA1 LEU 237 HD13 -0.25 -0.01 -0.19 -0.04 0.93 0.45 4yasA1 LEU 237 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 4yasA1 GLN 238 H 0.10 0.14 -0.28 -0.55 8.47 7.89 4yasA1 GLN 238 HA 0.09 0.14 0.39 -0.75 4.36 4.23 4yasA1 GLN 238 HB2 0.11 -0.02 0.09 -0.04 2.15 2.29 4yasA1 GLN 238 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 4yasA1 GLN 238 HG2 -0.27 0.09 -0.26 -0.04 2.40 1.92 4yasA1 GLN 238 HG3 -0.63 0.03 -0.15 -0.04 2.39 1.59 4yasA1 GLN 238 HE21 -0.99 -0.00 -0.03 -0.04 6.97 5.90 4yasA1 GLN 238 HE22 -2.37 0.02 -0.13 -0.04 7.69 5.17 4yasA1 LEU 239 H -0.07 0.28 -0.47 -0.55 8.37 7.57 4yasA1 LEU 239 HA -0.05 0.19 0.89 -0.75 4.35 4.63 4yasA1 LEU 239 HB2 -0.03 0.07 0.12 -0.04 1.64 1.76 4yasA1 LEU 239 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 4yasA1 LEU 239 HG -0.11 -0.07 -0.10 -0.04 1.64 1.32 4yasA1 LEU 239 HD13 0.18 -0.01 -0.01 -0.04 0.93 1.05 4yasA1 LEU 239 HD23 0.00 0.04 0.00 -0.04 0.89 0.90 4yasA1 THR 240 H -0.04 0.34 0.14 -0.55 8.28 8.17 4yasA1 THR 240 HA -0.01 0.20 0.63 -0.75 4.39 4.45 4yasA1 THR 240 HB -0.02 0.03 0.01 -0.04 4.32 4.29 4yasA1 THR 240 HG23 -0.00 0.01 -0.23 -0.04 1.22 0.96 4yasA1 LYS 241 H -0.03 0.42 -0.11 -0.55 8.42 8.15 4yasA1 LYS 241 HA -0.03 0.18 0.74 -0.75 4.32 4.46 4yasA1 LYS 241 HB2 -0.06 0.02 0.07 -0.04 1.87 1.86 4yasA1 LYS 241 HB3 -0.05 -0.09 0.13 -0.04 1.79 1.75 4yasA1 LYS 241 HG2 -0.05 -0.14 -0.46 -0.04 1.46 0.78 4yasA1 LYS 241 HG3 -0.06 0.08 -0.25 -0.04 1.46 1.19 4yasA1 LYS 241 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 4yasA1 LYS 241 HD3 -0.03 0.02 0.10 -0.04 1.68 1.73 4yasA1 LYS 241 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 4yasA1 LYS 241 HE3 -0.04 0.05 -0.11 -0.04 2.99 2.84 4yasA1 THR 242 H -0.02 0.26 -0.33 -0.55 8.28 7.65 4yasA1 THR 242 HA 0.01 0.03 0.22 -0.75 4.39 3.90 4yasA1 THR 242 HB -0.02 0.00 -0.02 -0.04 4.32 4.24 4yasA1 THR 242 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 4yasA1 LYS 243 H -0.01 0.11 -0.22 -0.55 8.42 7.74 4yasA1 LYS 243 HA -0.01 0.12 0.31 -0.75 4.32 3.98 4yasA1 LYS 243 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 4yasA1 LYS 243 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 4yasA1 LYS 243 HG2 -0.01 0.02 0.01 -0.04 1.46 1.45 4yasA1 LYS 243 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 4yasA1 LYS 243 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.58 4yasA1 LYS 243 HD3 -0.01 -0.05 -0.18 -0.04 1.68 1.41 4yasA1 LYS 243 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 4yasA1 LYS 243 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 4yasA1 GLU 244 H -0.02 0.10 -0.24 -0.55 8.60 7.89 4yasA1 GLU 244 HA -0.03 0.09 0.40 -0.75 4.29 4.00 4yasA1 GLU 244 HB2 -0.04 0.09 0.09 -0.04 2.09 2.20 4yasA1 GLU 244 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.90 4yasA1 GLU 244 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 4yasA1 GLU 244 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 4yasA1 ILE 245 H -0.03 0.51 -0.19 -0.55 8.25 8.00 4yasA1 ILE 245 HA -0.07 0.02 0.38 -0.75 4.18 3.75 4yasA1 ILE 245 HB 0.02 0.13 0.04 -0.04 1.89 2.04 4yasA1 ILE 245 HG12 -0.02 0.22 -0.13 -0.04 1.49 1.52 4yasA1 ILE 245 HG13 0.12 -0.15 -0.41 -0.04 1.21 0.73 4yasA1 ILE 245 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 4yasA1 ILE 245 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.57 4yasA1 ALA 246 H -0.04 0.53 -0.10 -0.55 8.40 8.25 4yasA1 ALA 246 HA -0.15 0.00 0.36 -0.75 4.34 3.80 4yasA1 ALA 246 HB3 -0.04 0.03 0.01 -0.04 1.41 1.38 4yasA1 GLU 247 H -0.04 0.45 -0.21 -0.55 8.60 8.25 4yasA1 GLU 247 HA -0.00 0.08 0.46 -0.75 4.29 4.07 4yasA1 GLU 247 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 4yasA1 GLU 247 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.89 4yasA1 GLU 247 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 4yasA1 GLU 247 HG3 -0.01 0.17 0.05 -0.04 2.34 2.51 4yasA1 ILE 248 H -0.12 0.46 -0.15 -0.55 8.25 7.90 4yasA1 ILE 248 HA -0.32 0.04 0.44 -0.75 4.18 3.58 4yasA1 ILE 248 HB -0.21 0.09 0.15 -0.04 1.89 1.88 4yasA1 ILE 248 HG12 -0.60 -0.02 -0.02 -0.04 1.49 0.81 4yasA1 ILE 248 HG13 -0.18 0.09 0.03 -0.04 1.21 1.11 4yasA1 ILE 248 HG23 -0.66 -0.02 -0.19 -0.04 0.93 0.03 4yasA1 ILE 248 HD13 -0.11 -0.04 -0.14 -0.04 0.88 0.55 4yasA1 LEU 249 H -0.15 0.56 -0.13 -0.55 8.37 8.11 4yasA1 LEU 249 HA -0.02 -0.01 0.29 -0.75 4.35 3.86 4yasA1 LEU 249 HB2 -0.37 0.09 0.10 -0.04 1.64 1.42 4yasA1 LEU 249 HB3 -0.80 -0.02 -0.02 -0.04 1.64 0.76 4yasA1 LEU 249 HG -0.18 0.20 -0.02 -0.04 1.64 1.60 4yasA1 LEU 249 HD13 -0.49 -0.03 -0.14 -0.04 0.93 0.22 4yasA1 LEU 249 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.63 4yasA1 GLN 250 H -0.02 0.48 -0.26 -0.55 8.47 8.12 4yasA1 GLN 250 HA 0.21 0.07 0.43 -0.75 4.36 4.31 4yasA1 GLN 250 HB2 0.14 0.01 0.12 -0.04 2.15 2.39 4yasA1 GLN 250 HB3 0.06 0.07 0.15 -0.04 2.02 2.26 4yasA1 GLN 250 HG2 0.10 -0.06 -0.01 -0.04 2.40 2.39 4yasA1 GLN 250 HG3 0.10 -0.01 -0.22 -0.04 2.39 2.22 4yasA1 GLN 250 HE21 0.24 0.60 0.12 -0.04 6.97 7.88 4yasA1 GLN 250 HE22 0.13 -0.11 -0.00 -0.04 7.69 7.66 4yasA1 GLU 251 H 0.03 0.40 -0.18 -0.55 8.60 8.30 4yasA1 GLU 251 HA 0.07 0.06 0.40 -0.75 4.29 4.06 4yasA1 GLU 251 HB2 0.03 0.12 0.16 -0.04 2.09 2.36 4yasA1 GLU 251 HB3 0.16 -0.04 -0.11 -0.04 1.99 1.96 4yasA1 GLU 251 HG2 0.07 -0.00 0.03 -0.04 2.34 2.40 4yasA1 GLU 251 HG3 0.06 0.05 0.05 -0.04 2.34 2.45 4yasA1 VAL 252 H 0.09 0.43 -0.20 -0.55 8.24 8.01 4yasA1 VAL 252 HA 0.29 0.01 0.41 -0.75 4.13 4.09 4yasA1 VAL 252 HB 0.20 0.09 0.07 -0.04 2.12 2.44 4yasA1 VAL 252 HG13 0.25 -0.00 -0.19 -0.04 0.97 0.98 4yasA1 VAL 252 HG23 0.17 0.03 -0.09 -0.04 0.95 1.03 4yasA1 ALA 253 H 0.19 0.55 -0.16 -0.55 8.40 8.43 4yasA1 ALA 253 HA 0.03 0.04 0.30 -0.75 4.34 3.95 4yasA1 ALA 253 HB3 0.16 0.02 -0.07 -0.04 1.41 1.47 4yasA1 ASP 254 H 0.09 0.31 -0.42 -0.55 8.40 7.83 4yasA1 ASP 254 HA 0.01 0.11 0.55 -0.75 4.63 4.55 4yasA1 ASP 254 HB2 0.04 0.01 0.11 -0.04 2.71 2.84 4yasA1 ASP 254 HB3 0.00 -0.11 0.06 -0.04 2.70 2.61 4yasA1 THR 255 H -0.00 0.26 -0.37 -0.55 8.28 7.61 4yasA1 THR 255 HA -0.18 0.08 0.76 -0.75 4.39 4.30 4yasA1 THR 255 HB -0.40 0.01 0.09 -0.04 4.32 3.97 4yasA1 THR 255 HG23 -0.69 -0.04 -0.06 -0.04 1.22 0.40 4yasA1 TYR 256 H 0.05 0.65 0.04 -0.55 8.29 8.48 4yasA1 TYR 256 HA 0.01 0.12 0.90 -0.75 4.56 4.84 4yasA1 TYR 256 HB2 0.02 -0.05 -0.02 -0.04 3.06 2.97 4yasA1 TYR 256 HB3 0.01 0.18 -0.11 -0.04 2.98 3.02 4yasA1 TYR 256 HD2 0.04 0.06 -0.01 -0.04 7.15 7.20 4yasA1 TYR 256 HE2 0.07 -0.04 -0.08 -0.04 6.85 6.76 4yasA1 ASN 257 H 0.07 0.19 0.04 -0.55 8.53 8.29 4yasA1 ASN 257 HA 0.03 0.16 0.51 -0.75 4.76 4.71 4yasA1 ASN 257 HB2 0.01 -0.01 0.04 -0.04 2.88 2.87 4yasA1 ASN 257 HB3 0.01 0.17 -0.24 -0.04 2.79 2.69 4yasA1 ASN 257 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 4yasA1 ASN 257 HD22 -0.01 0.09 -0.12 -0.04 7.74 7.66