============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 2 0.840 -5.120 25.483 57.984 -99.200 -91.000 TYR 3 0.840 -9.385 22.608 57.658 -99.200 -91.000 PHE 6 1.000 -1.599 22.378 56.020 -99.200 -91.000 PHE 9 1.000 -3.429 8.587 56.438 -99.200 -91.000 PHE 18 1.000 4.954 16.295 53.762 -99.200 -91.000 TYR 21 0.840 2.195 9.276 45.304 -99.200 -91.000 TRP 22 1.040 0.278 6.064 55.625 -99.200 -91.000 TRP6 22 1.020 1.655 7.702 56.659 -99.200 -91.000 PHE 28 1.000 12.178 2.972 55.622 -99.200 -91.000 TYR 40 0.840 3.708 19.513 67.274 -99.200 -91.000 TRP 47 1.040 21.486 22.842 69.105 -99.200 -91.000 TRP6 47 1.020 20.588 23.884 71.042 -99.200 -91.000 TYR 53 0.840 27.107 14.198 59.405 -99.200 -91.000 TYR 56 0.840 25.563 7.885 64.012 -99.200 -91.000 PHE 63 1.000 18.198 19.886 51.830 -99.200 -91.000 TYR 68 0.840 10.371 15.915 56.886 -99.200 -91.000 HIS 95 0.900 9.267 17.345 62.105 -99.200 -91.000 PHE 105 1.000 11.965 3.338 61.236 -99.200 -91.000 TRP 106 1.040 6.747 1.211 66.680 -99.200 -91.000 TRP6 106 1.020 7.656 2.791 68.197 -99.200 -91.000 TYR 114 0.840 9.147 13.300 71.353 -99.200 -91.000 TYR 126 0.840 3.812 23.915 63.245 -99.200 -91.000 TYR 127 0.840 2.384 34.168 63.169 -99.200 -91.000 TYR 128 0.840 7.445 34.995 63.647 -99.200 -91.000 PHE 129 1.000 8.533 25.286 58.679 -99.200 -91.000 TYR 136 0.840 2.725 24.006 54.686 -99.200 -91.000 PHE 142 1.000 1.275 33.816 68.534 -99.200 -91.000 PHE 145 1.000 0.130 28.447 64.286 -99.200 -91.000 PHE 149 1.000 0.550 24.480 69.393 -99.200 -91.000 TYR 156 0.840 4.281 16.143 60.581 -99.200 -91.000 TRP 159 1.040 3.808 20.437 71.996 -99.200 -91.000 TRP6 159 1.020 3.413 20.305 74.345 -99.200 -91.000 TYR 160 0.840 -1.998 20.788 73.874 -99.200 -91.000 HIS 162 0.900 4.585 14.396 67.932 -99.200 -91.000 TRP 166 1.040 6.982 10.261 69.626 -99.200 -91.000 TRP6 166 1.020 8.515 8.539 69.045 -99.200 -91.000 TRP 167 1.040 6.311 10.783 80.186 -99.200 -91.000 TRP6 167 1.020 8.546 11.213 80.856 -99.200 -91.000 PHE 177 1.000 10.228 13.070 76.510 -99.200 -91.000 PHE 179 1.000 12.208 17.490 78.959 -99.200 -91.000 TYR 180 0.840 15.346 25.185 71.957 -99.200 -91.000 PHE 197 1.000 20.187 6.437 73.062 -99.200 -91.000 HIS 213 0.900 30.011 22.085 63.079 -99.200 -91.000 PHE 216 1.000 20.347 31.513 66.376 -99.200 -91.000 TYR 227 0.840 16.357 22.979 56.573 -99.200 -91.000 PHE 242 1.000 14.851 25.593 59.667 -99.200 -91.000 TRP 251 1.040 6.315 32.393 77.070 -99.200 -91.000 TRP6 251 1.020 4.906 33.698 78.463 -99.200 -91.000 HIS 254 0.900 6.092 36.617 69.054 -99.200 -91.000 PHE 255 1.000 0.993 32.359 73.516 -99.200 -91.000 PHE 263 1.000 -0.844 27.391 74.720 -99.200 -91.000 HIS 266 0.900 -6.134 23.365 75.406 -99.200 -91.000 TYR 267 0.840 1.195 22.455 79.251 -99.200 -91.000 PHE 278 1.000 7.559 20.027 78.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aquA1 GLU 7 HA 0.04 -0.02 0.23 -0.75 4.29 3.78 1aquA1 GLU 7 HB2 0.04 -0.01 0.01 -0.04 2.09 2.08 1aquA1 GLU 7 HB3 0.07 -0.09 -0.01 -0.04 1.99 1.92 1aquA1 GLU 7 HG2 0.02 0.04 0.04 -0.04 2.34 2.41 1aquA1 GLU 7 HG3 0.04 0.01 0.01 -0.04 2.34 2.37 1aquA1 TYR 8 H 0.13 0.14 0.12 -0.55 8.29 8.12 1aquA1 TYR 8 HA -0.08 0.13 0.43 -0.75 4.56 4.29 1aquA1 TYR 8 HB2 -0.11 0.03 0.16 -0.04 3.06 3.10 1aquA1 TYR 8 HB3 -0.34 -0.06 0.13 -0.04 2.98 2.67 1aquA1 TYR 8 HD2 -0.76 0.02 -0.05 -0.04 7.15 6.33 1aquA1 TYR 8 HE2 -0.18 0.05 -0.04 -0.04 6.85 6.65 1aquA1 TYR 9 H 0.14 0.08 -0.09 -0.55 8.29 7.87 1aquA1 TYR 9 HA 0.04 0.25 0.68 -0.75 4.56 4.78 1aquA1 TYR 9 HB2 0.08 -0.05 0.07 -0.04 3.06 3.13 1aquA1 TYR 9 HB3 0.05 0.05 0.17 -0.04 2.98 3.21 1aquA1 TYR 9 HD2 0.11 0.11 0.00 -0.04 7.15 7.33 1aquA1 TYR 9 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.83 1aquA1 GLU 10 H -0.01 0.42 -0.50 -0.55 8.60 7.97 1aquA1 GLU 10 HA 0.01 0.07 0.65 -0.75 4.29 4.27 1aquA1 GLU 10 HB2 -0.03 0.33 0.15 -0.04 2.09 2.49 1aquA1 GLU 10 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.91 1aquA1 GLU 10 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1aquA1 GLU 10 HG3 0.03 -0.12 -0.07 -0.04 2.34 2.14 1aquA1 VAL 11 H -0.22 0.28 0.02 -0.55 8.24 7.77 1aquA1 VAL 11 HA -0.30 0.05 0.65 -0.75 4.13 3.78 1aquA1 VAL 11 HB -0.90 0.10 0.25 -0.04 2.12 1.53 1aquA1 VAL 11 HG13 -0.94 -0.04 0.00 -0.04 0.97 -0.04 1aquA1 VAL 11 HG23 -0.22 0.07 0.09 -0.04 0.95 0.84 1aquA1 PHE 12 H -0.29 0.50 0.21 -0.55 8.34 8.20 1aquA1 PHE 12 HA -0.17 0.17 1.02 -0.75 4.62 4.88 1aquA1 PHE 12 HB2 -0.41 0.01 -0.04 -0.04 3.15 2.67 1aquA1 PHE 12 HB3 -0.20 -0.09 -0.18 -0.04 3.06 2.55 1aquA1 PHE 12 HD2 -0.91 -0.00 -0.20 -0.04 7.28 6.13 1aquA1 PHE 12 HE2 -0.69 -0.00 -0.01 -0.04 7.38 6.63 1aquA1 PHE 12 HZ -1.82 0.04 -0.02 -0.04 7.32 5.48 1aquA1 GLY 13 H 0.10 0.67 0.31 -0.55 8.43 8.96 1aquA1 GLY 13 HA2 0.13 0.12 0.76 -0.51 4.01 4.51 1aquA1 GLY 13 HA3 0.06 0.08 0.23 -0.51 4.01 3.87 1aquA1 GLU 14 H 0.05 0.15 0.10 -0.55 8.60 8.36 1aquA1 GLU 14 HA 0.06 0.12 0.30 -0.75 4.29 4.02 1aquA1 GLU 14 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 1aquA1 GLU 14 HB3 0.00 -0.09 -0.20 -0.04 1.99 1.67 1aquA1 GLU 14 HG2 0.06 -0.04 -0.24 -0.04 2.34 2.08 1aquA1 GLU 14 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 1aquA1 PHE 15 H 0.09 0.70 0.17 -0.55 8.34 8.75 1aquA1 PHE 15 HA -0.11 0.11 0.84 -0.75 4.62 4.71 1aquA1 PHE 15 HB2 -0.15 0.05 -0.11 -0.04 3.15 2.90 1aquA1 PHE 15 HB3 -0.21 0.06 0.15 -0.04 3.06 3.01 1aquA1 PHE 15 HD2 -0.37 0.02 -0.05 -0.04 7.28 6.84 1aquA1 PHE 15 HE2 -0.87 0.02 -0.01 -0.04 7.38 6.48 1aquA1 PHE 15 HZ -0.56 -0.02 -0.01 -0.04 7.32 6.69 1aquA1 ARG 16 H -0.42 0.19 0.08 -0.55 8.46 7.75 1aquA1 ARG 16 HA -0.25 0.03 0.31 -0.75 4.34 3.68 1aquA1 ARG 16 HB2 -0.35 0.16 -0.14 -0.04 1.90 1.53 1aquA1 ARG 16 HB3 -0.20 0.03 0.17 -0.04 1.80 1.76 1aquA1 ARG 16 HG2 -0.43 -0.00 0.05 -0.04 1.67 1.25 1aquA1 ARG 16 HG3 -1.33 -0.07 -0.09 -0.04 1.67 0.14 1aquA1 ARG 16 HD2 -0.26 0.06 -0.04 -0.04 3.22 2.93 1aquA1 ARG 16 HD3 -0.16 0.02 -0.00 -0.04 3.22 3.04 1aquA1 GLY 17 H -0.08 0.02 -0.31 -0.55 8.43 7.52 1aquA1 GLY 17 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.66 1aquA1 GLY 17 HA3 -0.02 0.13 0.41 -0.51 4.01 4.02 1aquA1 VAL 18 H 0.01 0.31 -0.46 -0.55 8.24 7.55 1aquA1 VAL 18 HA 0.08 0.14 0.90 -0.75 4.13 4.50 1aquA1 VAL 18 HB 0.09 0.08 0.02 -0.04 2.12 2.27 1aquA1 VAL 18 HG13 0.16 0.02 -0.28 -0.04 0.97 0.83 1aquA1 VAL 18 HG23 0.10 0.04 -0.21 -0.04 0.95 0.84 1aquA1 LEU 19 H 0.07 0.22 0.11 -0.55 8.37 8.21 1aquA1 LEU 19 HA 0.06 0.01 0.21 -0.75 4.35 3.88 1aquA1 LEU 19 HB2 0.07 0.04 0.01 -0.04 1.64 1.73 1aquA1 LEU 19 HB3 -0.00 0.13 -0.02 -0.04 1.64 1.71 1aquA1 LEU 19 HG -0.07 -0.02 -0.42 -0.04 1.64 1.09 1aquA1 LEU 19 HD13 0.23 -0.00 -0.34 -0.04 0.93 0.78 1aquA1 LEU 19 HD23 -0.02 -0.03 -0.44 -0.04 0.89 0.36 1aquA1 MET 20 H 0.04 0.52 0.20 -0.55 8.47 8.69 1aquA1 MET 20 HA -0.12 0.01 0.86 -0.75 4.52 4.52 1aquA1 MET 20 HB2 -0.05 0.09 -0.01 -0.04 2.15 2.14 1aquA1 MET 20 HB3 -0.08 0.02 -0.02 -0.04 2.03 1.91 1aquA1 MET 20 HG2 -0.02 0.05 -0.64 -0.04 2.63 1.98 1aquA1 MET 20 HG3 -0.08 0.04 -0.09 -0.04 2.56 2.38 1aquA1 MET 20 HE3 0.09 -0.01 -0.04 -0.04 2.10 2.11 1aquA1 ASP 21 H -0.10 0.13 0.16 -0.55 8.40 8.04 1aquA1 ASP 21 HA -0.06 0.23 0.58 -0.75 4.63 4.62 1aquA1 ASP 21 HB2 -0.14 0.05 0.15 -0.04 2.71 2.72 1aquA1 ASP 21 HB3 -0.99 -0.06 0.20 -0.04 2.70 1.82 1aquA1 LYS 22 H -0.16 0.68 0.41 -0.55 8.42 8.79 1aquA1 LYS 22 HA -0.07 0.04 0.36 -0.75 4.32 3.89 1aquA1 LYS 22 HB2 -0.10 0.11 0.15 -0.04 1.87 1.99 1aquA1 LYS 22 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.69 1aquA1 LYS 22 HG2 -0.03 -0.07 -0.04 -0.04 1.46 1.28 1aquA1 LYS 22 HG3 -0.07 0.09 -0.13 -0.04 1.46 1.32 1aquA1 LYS 22 HD2 -0.06 0.15 -0.04 -0.04 1.69 1.70 1aquA1 LYS 22 HD3 -0.03 -0.10 -0.05 -0.04 1.68 1.47 1aquA1 LYS 22 HE2 0.02 -0.14 -0.18 -0.04 2.99 2.65 1aquA1 LYS 22 HE3 -0.01 0.03 -0.68 -0.04 2.99 2.29 1aquA1 ARG 23 H -0.16 0.14 -0.22 -0.55 8.46 7.67 1aquA1 ARG 23 HA 0.02 0.05 0.50 -0.75 4.34 4.16 1aquA1 ARG 23 HB2 -0.11 -0.02 0.12 -0.04 1.90 1.85 1aquA1 ARG 23 HB3 0.14 0.15 0.17 -0.04 1.80 2.22 1aquA1 ARG 23 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1aquA1 ARG 23 HG3 -0.07 0.00 0.09 -0.04 1.67 1.65 1aquA1 ARG 23 HD2 0.03 -0.01 0.11 -0.04 3.22 3.31 1aquA1 ARG 23 HD3 -0.02 0.02 0.06 -0.04 3.22 3.23 1aquA1 PHE 24 H -0.02 0.38 -0.26 -0.55 8.34 7.88 1aquA1 PHE 24 HA 0.09 0.18 0.71 -0.75 4.62 4.84 1aquA1 PHE 24 HB2 0.05 0.06 0.08 -0.04 3.15 3.30 1aquA1 PHE 24 HB3 0.15 0.05 0.14 -0.04 3.06 3.35 1aquA1 PHE 24 HD2 0.09 0.06 -0.12 -0.04 7.28 7.27 1aquA1 PHE 24 HE2 0.21 0.06 -0.00 -0.04 7.38 7.61 1aquA1 PHE 24 HZ 0.15 0.02 -0.02 -0.04 7.32 7.43 1aquA1 THR 25 H 0.04 0.27 -0.25 -0.55 8.28 7.80 1aquA1 THR 25 HA 0.16 0.23 0.99 -0.75 4.39 5.02 1aquA1 THR 25 HB -0.75 -0.04 0.08 -0.04 4.32 3.56 1aquA1 THR 25 HG23 -0.53 0.01 -0.15 -0.04 1.22 0.51 1aquA1 LYS 26 H -0.01 0.31 -0.03 -0.55 8.42 8.13 1aquA1 LYS 26 HA -0.14 0.06 0.42 -0.75 4.32 3.91 1aquA1 LYS 26 HB2 -0.17 0.09 0.15 -0.04 1.87 1.91 1aquA1 LYS 26 HB3 -0.28 0.02 0.12 -0.04 1.79 1.62 1aquA1 LYS 26 HG2 -1.37 -0.01 -0.22 -0.04 1.46 -0.19 1aquA1 LYS 26 HG3 -0.37 -0.00 0.06 -0.04 1.46 1.11 1aquA1 LYS 26 HD2 -0.16 0.02 0.02 -0.04 1.69 1.53 1aquA1 LYS 26 HD3 -0.27 -0.03 0.01 -0.04 1.68 1.35 1aquA1 LYS 26 HE2 -0.18 -0.01 -0.01 -0.04 2.99 2.74 1aquA1 LYS 26 HE3 -0.18 0.01 0.01 -0.04 2.99 2.79 1aquA1 TYR 27 H 0.09 0.18 -0.37 -0.55 8.29 7.64 1aquA1 TYR 27 HA 0.08 0.19 0.80 -0.75 4.56 4.87 1aquA1 TYR 27 HB2 0.04 0.06 0.07 -0.04 3.06 3.19 1aquA1 TYR 27 HB3 0.03 -0.04 0.14 -0.04 2.98 3.07 1aquA1 TYR 27 HD2 0.04 0.04 -0.01 -0.04 7.15 7.19 1aquA1 TYR 27 HE2 0.03 -0.03 -0.00 -0.04 6.85 6.81 1aquA1 TRP 28 H 0.26 0.52 -0.39 -0.55 7.97 7.81 1aquA1 TRP 28 HA 0.01 0.11 0.33 -0.75 4.62 4.32 1aquA1 TRP 28 HB2 -0.24 0.17 0.17 -0.04 3.23 3.29 1aquA1 TRP 28 HB3 0.07 -0.01 0.05 -0.04 3.23 3.30 1aquA1 TRP 28 HD1 0.28 -0.01 -0.10 -0.04 7.22 7.35 1aquA1 TRP 28 HE1 0.27 0.06 -0.01 -0.04 10.20 10.48 1aquA1 TRP 28 HE3 -0.14 0.15 0.16 -0.04 7.59 7.72 1aquA1 TRP 28 HZ2 0.23 0.23 0.05 -0.04 7.44 7.90 1aquA1 TRP 28 HZ3 0.05 0.01 0.03 -0.04 7.13 7.17 1aquA1 TRP 28 HH2 0.18 -0.01 -0.02 -0.04 7.19 7.30 1aquA1 GLU 29 H 0.18 0.14 -0.31 -0.55 8.60 8.06 1aquA1 GLU 29 HA 0.03 0.05 0.35 -0.75 4.29 3.97 1aquA1 GLU 29 HB2 0.08 0.04 -0.06 -0.04 2.09 2.10 1aquA1 GLU 29 HB3 0.07 0.03 0.04 -0.04 1.99 2.10 1aquA1 GLU 29 HG2 0.11 0.04 0.01 -0.04 2.34 2.46 1aquA1 GLU 29 HG3 0.18 -0.00 0.02 -0.04 2.34 2.50 1aquA1 ASP 30 H 0.01 0.41 -0.29 -0.55 8.40 7.98 1aquA1 ASP 30 HA -0.02 0.06 0.35 -0.75 4.63 4.26 1aquA1 ASP 30 HB2 -0.02 0.14 0.07 -0.04 2.71 2.86 1aquA1 ASP 30 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.59 1aquA1 VAL 31 H -0.38 0.31 -0.20 -0.55 8.24 7.41 1aquA1 VAL 31 HA -0.23 0.10 0.62 -0.75 4.13 3.86 1aquA1 VAL 31 HB -1.60 0.09 0.19 -0.04 2.12 0.76 1aquA1 VAL 31 HG13 -0.49 -0.01 -0.08 -0.04 0.97 0.35 1aquA1 VAL 31 HG23 -0.33 0.00 0.01 -0.04 0.95 0.58 1aquA1 GLU 32 H -0.64 0.47 0.08 -0.55 8.60 7.96 1aquA1 GLU 32 HA -0.08 0.04 0.35 -0.75 4.29 3.85 1aquA1 GLU 32 HB2 -0.14 0.01 0.09 -0.04 2.09 2.02 1aquA1 GLU 32 HB3 0.05 0.01 -0.05 -0.04 1.99 1.95 1aquA1 GLU 32 HG2 0.22 -0.01 0.06 -0.04 2.34 2.58 1aquA1 GLU 32 HG3 0.50 0.03 0.02 -0.04 2.34 2.85 1aquA1 MET 33 H -0.07 0.41 -0.36 -0.55 8.47 7.91 1aquA1 MET 33 HA -0.00 0.12 0.72 -0.75 4.52 4.60 1aquA1 MET 33 HB2 -0.01 0.05 0.02 -0.04 2.15 2.16 1aquA1 MET 33 HB3 -0.02 -0.05 0.12 -0.04 2.03 2.04 1aquA1 MET 33 HG2 0.01 0.01 0.01 -0.04 2.63 2.61 1aquA1 MET 33 HG3 0.01 -0.06 -0.00 -0.04 2.56 2.46 1aquA1 MET 33 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1aquA1 PHE 34 H 0.07 0.43 -0.43 -0.55 8.34 7.85 1aquA1 PHE 34 HA -0.10 0.00 0.36 -0.75 4.62 4.13 1aquA1 PHE 34 HB2 -0.11 0.09 0.18 -0.04 3.15 3.27 1aquA1 PHE 34 HB3 -0.15 -0.05 0.07 -0.04 3.06 2.88 1aquA1 PHE 34 HD2 -0.31 -0.05 -0.15 -0.04 7.28 6.73 1aquA1 PHE 34 HE2 -0.10 -0.03 -0.12 -0.04 7.38 7.10 1aquA1 PHE 34 HZ 0.02 0.02 -0.09 -0.04 7.32 7.22 1aquA1 LEU 35 H -0.86 0.13 0.15 -0.55 8.37 7.25 1aquA1 LEU 35 HA -0.35 0.09 0.81 -0.75 4.35 4.14 1aquA1 LEU 35 HB2 -0.26 0.01 0.08 -0.04 1.64 1.44 1aquA1 LEU 35 HB3 -0.42 -0.03 0.17 -0.04 1.64 1.33 1aquA1 LEU 35 HG -0.24 0.16 -0.25 -0.04 1.64 1.26 1aquA1 LEU 35 HD13 -0.14 -0.03 0.03 -0.04 0.93 0.75 1aquA1 LEU 35 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 1aquA1 ALA 36 H -0.36 0.09 0.06 -0.55 8.40 7.64 1aquA1 ALA 36 HA -0.27 0.14 0.58 -0.75 4.34 4.02 1aquA1 ALA 36 HB3 -0.47 0.02 -0.15 -0.04 1.41 0.77 1aquA1 ARG 37 H 0.02 0.16 0.15 -0.55 8.46 8.23 1aquA1 ARG 37 HA -0.04 0.22 0.82 -0.75 4.34 4.59 1aquA1 ARG 37 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 1aquA1 ARG 37 HB3 0.01 -0.02 0.08 -0.04 1.80 1.82 1aquA1 ARG 37 HG2 -0.05 0.06 -0.08 -0.04 1.67 1.55 1aquA1 ARG 37 HG3 -0.05 0.02 -0.18 -0.04 1.67 1.42 1aquA1 ARG 37 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 1aquA1 ARG 37 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1aquA1 PRO 38 HA 0.04 0.19 0.41 -0.51 4.44 4.57 1aquA1 PRO 38 HB2 0.01 -0.01 0.05 -0.04 2.28 2.30 1aquA1 PRO 38 HB3 0.02 0.10 0.12 -0.04 2.02 2.22 1aquA1 PRO 38 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 1aquA1 PRO 38 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1aquA1 PRO 38 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 1aquA1 PRO 38 HD3 -0.02 0.17 0.22 -0.04 3.65 3.99 1aquA1 ASP 39 H 0.03 0.01 -0.24 -0.55 8.40 7.65 1aquA1 ASP 39 HA 0.04 0.29 0.83 -0.75 4.63 5.04 1aquA1 ASP 39 HB2 0.03 0.06 0.17 -0.04 2.71 2.92 1aquA1 ASP 39 HB3 0.02 -0.02 0.04 -0.04 2.70 2.69 1aquA1 ASP 40 H 0.10 0.38 -0.30 -0.55 8.40 8.04 1aquA1 ASP 40 HA 0.13 0.08 0.53 -0.75 4.63 4.62 1aquA1 ASP 40 HB2 0.23 0.12 0.11 -0.04 2.71 3.14 1aquA1 ASP 40 HB3 0.29 0.00 -0.09 -0.04 2.70 2.86 1aquA1 LEU 41 H 0.10 0.51 0.34 -0.55 8.37 8.77 1aquA1 LEU 41 HA 0.09 0.33 0.93 -0.75 4.35 4.94 1aquA1 LEU 41 HB2 0.17 0.07 -0.02 -0.04 1.64 1.82 1aquA1 LEU 41 HB3 0.09 -0.02 0.16 -0.04 1.64 1.83 1aquA1 LEU 41 HG 0.04 -0.07 -0.46 -0.04 1.64 1.11 1aquA1 LEU 41 HD13 0.20 0.04 -0.20 -0.04 0.93 0.93 1aquA1 LEU 41 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 1aquA1 VAL 42 H -0.01 0.59 0.24 -0.55 8.24 8.51 1aquA1 VAL 42 HA -0.16 0.22 1.05 -0.75 4.13 4.49 1aquA1 VAL 42 HB -0.18 0.02 0.09 -0.04 2.12 2.02 1aquA1 VAL 42 HG13 -0.27 -0.02 -0.27 -0.04 0.97 0.37 1aquA1 VAL 42 HG23 -0.68 0.01 -0.17 -0.04 0.95 0.07 1aquA1 ILE 43 H -0.14 0.79 0.31 -0.55 8.25 8.66 1aquA1 ILE 43 HA -0.16 0.22 0.94 -0.75 4.18 4.42 1aquA1 ILE 43 HB -0.13 -0.04 0.12 -0.04 1.89 1.79 1aquA1 ILE 43 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 1aquA1 ILE 43 HG13 -0.08 0.04 -0.26 -0.04 1.21 0.87 1aquA1 ILE 43 HG23 -0.15 -0.03 -0.16 -0.04 0.93 0.55 1aquA1 ILE 43 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.62 1aquA1 ALA 44 H -0.32 0.69 0.30 -0.55 8.40 8.52 1aquA1 ALA 44 HA -0.22 0.31 1.08 -0.75 4.34 4.76 1aquA1 ALA 44 HB3 -0.53 0.01 -0.08 -0.04 1.41 0.76 1aquA1 THR 45 H -0.09 0.52 0.34 -0.55 8.28 8.50 1aquA1 THR 45 HA -0.57 0.18 0.77 -0.75 4.39 4.02 1aquA1 THR 45 HB -0.18 0.01 0.05 -0.04 4.32 4.16 1aquA1 THR 45 HG23 -0.25 -0.04 -0.32 -0.04 1.22 0.56 1aquA1 TYR 46 H -0.11 0.15 0.18 -0.55 8.29 7.95 1aquA1 TYR 46 HA -0.49 0.26 0.68 -0.75 4.56 4.25 1aquA1 TYR 46 HB2 -0.35 -0.02 0.09 -0.04 3.06 2.74 1aquA1 TYR 46 HB3 -0.03 -0.10 0.07 -0.04 2.98 2.89 1aquA1 TYR 46 HD2 -0.32 0.05 -0.09 -0.04 7.15 6.75 1aquA1 TYR 46 HE2 0.27 0.06 -0.24 -0.04 6.85 6.90 1aquA1 PRO 47 HA -0.85 -0.09 0.37 -0.51 4.44 3.36 1aquA1 PRO 47 HB2 -1.33 0.03 -0.01 -0.04 2.28 0.94 1aquA1 PRO 47 HB3 -0.84 -0.00 0.04 -0.04 2.02 1.18 1aquA1 PRO 47 HG2 -0.48 0.17 0.04 -0.04 2.03 1.72 1aquA1 PRO 47 HG3 -0.99 0.00 0.05 -0.04 2.03 1.05 1aquA1 PRO 47 HD2 -2.03 0.13 0.18 -0.04 3.68 1.92 1aquA1 PRO 47 HD3 -0.98 0.27 0.26 -0.04 3.65 3.16 1aquA1 LYS 48 H -0.41 0.07 0.15 -0.55 8.42 7.68 1aquA1 LYS 48 HA -0.26 -0.06 0.33 -0.75 4.32 3.57 1aquA1 LYS 48 HB2 -0.15 0.20 0.09 -0.04 1.87 1.97 1aquA1 LYS 48 HB3 -0.18 -0.05 0.11 -0.04 1.79 1.63 1aquA1 LYS 48 HG2 -0.68 0.02 -0.47 -0.04 1.46 0.29 1aquA1 LYS 48 HG3 -0.17 0.05 -0.41 -0.04 1.46 0.88 1aquA1 LYS 48 HD2 -0.64 -0.13 0.03 -0.04 1.69 0.91 1aquA1 LYS 48 HD3 -1.18 0.07 -0.06 -0.04 1.68 0.47 1aquA1 LYS 48 HE2 -0.32 0.14 -0.04 -0.04 2.99 2.73 1aquA1 LYS 48 HE3 -0.38 -0.08 -0.00 -0.04 2.99 2.49 1aquA1 SER 49 H -0.10 0.15 -0.08 -0.55 8.46 7.88 1aquA1 SER 49 HA -0.07 0.17 0.75 -0.75 4.49 4.59 1aquA1 SER 49 HB2 -0.07 0.08 -0.06 -0.04 3.95 3.86 1aquA1 SER 49 HB3 0.01 -0.13 -0.10 -0.04 3.93 3.67 1aquA1 GLY 50 H 0.02 -0.04 -0.08 -0.55 8.43 7.79 1aquA1 GLY 50 HA2 0.34 0.03 0.21 -0.51 4.01 4.08 1aquA1 GLY 50 HA3 0.41 0.27 0.82 -0.51 4.01 5.00 1aquA1 THR 51 H 0.05 -0.04 0.02 -0.55 8.28 7.77 1aquA1 THR 51 HA -0.02 0.17 0.21 -0.75 4.39 3.99 1aquA1 THR 51 HB 0.06 -0.01 -0.02 -0.04 4.32 4.31 1aquA1 THR 51 HG23 -0.13 0.05 -0.14 -0.04 1.22 0.96 1aquA1 THR 52 H 0.21 0.02 -0.16 -0.55 8.28 7.80 1aquA1 THR 52 HA 0.13 0.15 0.37 -0.75 4.39 4.29 1aquA1 THR 52 HB 0.34 -0.03 -0.03 -0.04 4.32 4.56 1aquA1 THR 52 HG23 0.15 0.07 -0.00 -0.04 1.22 1.39 1aquA1 TRP 53 H 0.38 -0.01 -0.34 -0.55 7.97 7.45 1aquA1 TRP 53 HA 0.06 0.12 0.35 -0.75 4.62 4.39 1aquA1 TRP 53 HB2 0.13 -0.08 0.04 -0.04 3.23 3.29 1aquA1 TRP 53 HB3 0.09 0.08 0.11 -0.04 3.23 3.47 1aquA1 TRP 53 HD1 0.03 -0.04 0.02 -0.04 7.22 7.19 1aquA1 TRP 53 HE1 0.02 0.06 -0.04 -0.04 10.20 10.20 1aquA1 TRP 53 HE3 0.03 -0.07 -0.02 -0.04 7.59 7.50 1aquA1 TRP 53 HZ2 -0.03 0.04 -0.07 -0.04 7.44 7.34 1aquA1 TRP 53 HZ3 -0.91 -0.03 -0.06 -0.04 7.13 6.09 1aquA1 TRP 53 HH2 -0.19 0.02 -0.37 -0.04 7.19 6.61 1aquA1 ILE 54 H 0.11 0.48 -0.07 -0.55 8.25 8.22 1aquA1 ILE 54 HA -0.15 0.04 0.39 -0.75 4.18 3.70 1aquA1 ILE 54 HB -0.19 -0.04 -0.01 -0.04 1.89 1.61 1aquA1 ILE 54 HG12 -0.11 0.04 -0.09 -0.04 1.49 1.30 1aquA1 ILE 54 HG13 -0.18 -0.04 0.00 -0.04 1.21 0.95 1aquA1 ILE 54 HG23 -0.08 0.03 -0.18 -0.04 0.93 0.66 1aquA1 ILE 54 HD13 -0.19 0.00 -0.15 -0.04 0.88 0.50 1aquA1 SER 55 H 0.06 0.36 -0.43 -0.55 8.46 7.90 1aquA1 SER 55 HA -0.02 0.06 0.37 -0.75 4.49 4.15 1aquA1 SER 55 HB2 0.04 0.05 0.15 -0.04 3.95 4.14 1aquA1 SER 55 HB3 -0.02 0.00 -0.06 -0.04 3.93 3.81 1aquA1 GLU 56 H 0.10 0.46 -0.15 -0.55 8.60 8.47 1aquA1 GLU 56 HA 0.09 0.06 0.43 -0.75 4.29 4.11 1aquA1 GLU 56 HB2 0.07 0.02 0.11 -0.04 2.09 2.24 1aquA1 GLU 56 HB3 0.17 0.10 0.09 -0.04 1.99 2.31 1aquA1 GLU 56 HG2 0.04 0.01 -0.05 -0.04 2.34 2.29 1aquA1 GLU 56 HG3 0.21 -0.03 -0.15 -0.04 2.34 2.34 1aquA1 VAL 57 H 0.11 0.35 -0.23 -0.55 8.24 7.92 1aquA1 VAL 57 HA 0.12 0.02 0.37 -0.75 4.13 3.89 1aquA1 VAL 57 HB -0.03 0.09 0.10 -0.04 2.12 2.24 1aquA1 VAL 57 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1aquA1 VAL 57 HG23 0.02 0.04 -0.03 -0.04 0.95 0.93 1aquA1 VAL 58 H 0.04 0.53 -0.19 -0.55 8.24 8.07 1aquA1 VAL 58 HA 0.09 0.01 0.34 -0.75 4.13 3.82 1aquA1 VAL 58 HB -0.01 0.11 0.08 -0.04 2.12 2.25 1aquA1 VAL 58 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 1aquA1 VAL 58 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1aquA1 TYR 59 H 0.14 0.46 -0.23 -0.55 8.29 8.12 1aquA1 TYR 59 HA -0.13 0.08 0.38 -0.75 4.56 4.14 1aquA1 TYR 59 HB2 -0.07 0.06 0.07 -0.04 3.06 3.08 1aquA1 TYR 59 HB3 -0.00 0.03 0.11 -0.04 2.98 3.08 1aquA1 TYR 59 HD2 -0.04 0.02 -0.13 -0.04 7.15 6.96 1aquA1 TYR 59 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.69 1aquA1 MET 60 H 0.17 0.51 -0.25 -0.55 8.47 8.35 1aquA1 MET 60 HA 0.01 0.02 0.33 -0.75 4.52 4.13 1aquA1 MET 60 HB2 0.11 0.21 0.13 -0.04 2.15 2.55 1aquA1 MET 60 HB3 0.06 -0.17 -0.05 -0.04 2.03 1.84 1aquA1 MET 60 HG2 0.12 -0.04 -0.01 -0.04 2.63 2.67 1aquA1 MET 60 HG3 0.24 0.32 0.05 -0.04 2.56 3.13 1aquA1 MET 60 HE3 -0.10 -0.01 -0.09 -0.04 2.10 1.86 1aquA1 ILE 61 H 0.09 0.41 -0.32 -0.55 8.25 7.88 1aquA1 ILE 61 HA 0.04 -0.07 0.39 -0.75 4.18 3.78 1aquA1 ILE 61 HB 0.16 0.19 0.12 -0.04 1.89 2.32 1aquA1 ILE 61 HG12 0.05 -0.10 -0.06 -0.04 1.49 1.34 1aquA1 ILE 61 HG13 0.07 0.17 -0.01 -0.04 1.21 1.40 1aquA1 ILE 61 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 1aquA1 ILE 61 HD13 0.07 -0.02 -0.22 -0.04 0.88 0.67 1aquA1 TYR 62 H 0.25 0.51 -0.13 -0.55 8.29 8.38 1aquA1 TYR 62 HA -0.07 0.04 0.38 -0.75 4.56 4.16 1aquA1 TYR 62 HB2 -0.19 0.11 0.18 -0.04 3.06 3.12 1aquA1 TYR 62 HB3 -0.16 -0.02 -0.02 -0.04 2.98 2.74 1aquA1 TYR 62 HD2 -0.03 0.03 0.02 -0.04 7.15 7.12 1aquA1 TYR 62 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1aquA1 LYS 63 H -0.11 0.33 -0.37 -0.55 8.42 7.72 1aquA1 LYS 63 HA -0.09 0.13 0.65 -0.75 4.32 4.26 1aquA1 LYS 63 HB2 -0.17 -0.05 0.01 -0.04 1.87 1.61 1aquA1 LYS 63 HB3 -0.12 -0.05 0.09 -0.04 1.79 1.67 1aquA1 LYS 63 HG2 -0.53 0.05 -0.08 -0.04 1.46 0.86 1aquA1 LYS 63 HG3 -0.82 -0.07 -0.09 -0.04 1.46 0.43 1aquA1 LYS 63 HD2 -0.19 -0.05 -0.08 -0.04 1.69 1.34 1aquA1 LYS 63 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.47 1aquA1 LYS 63 HE2 -0.07 0.04 -0.10 -0.04 2.99 2.82 1aquA1 LYS 63 HE3 -0.17 0.01 -0.20 -0.04 2.99 2.60 1aquA1 GLU 64 H -0.03 0.39 -0.55 -0.55 8.60 7.86 1aquA1 GLU 64 HA -0.02 -0.02 0.34 -0.75 4.29 3.84 1aquA1 GLU 64 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 1aquA1 GLU 64 HB3 -0.02 -0.15 0.13 -0.04 1.99 1.91 1aquA1 GLU 64 HG2 -0.04 0.01 -0.00 -0.04 2.34 2.26 1aquA1 GLU 64 HG3 -0.05 0.10 -0.41 -0.04 2.34 1.94 1aquA1 GLY 65 H -0.01 0.34 -0.14 -0.55 8.43 8.07 1aquA1 GLY 65 HA2 -0.01 -0.04 0.10 -0.51 4.01 3.55 1aquA1 GLY 65 HA3 -0.02 0.13 0.48 -0.51 4.01 4.09 1aquA1 ASP 73 HA -0.13 -0.11 0.20 -0.75 4.63 3.83 1aquA1 ASP 73 HB2 -0.08 0.00 0.02 -0.04 2.71 2.62 1aquA1 ASP 73 HB3 -0.14 0.03 -0.06 -0.04 2.70 2.48 1aquA1 ALA 74 H -0.30 0.07 0.08 -0.55 8.40 7.70 1aquA1 ALA 74 HA -0.46 0.10 0.47 -0.75 4.34 3.69 1aquA1 ALA 74 HB3 -1.20 -0.01 0.09 -0.04 1.41 0.25 1aquA1 ILE 75 H -0.51 0.55 0.33 -0.55 8.25 8.07 1aquA1 ILE 75 HA -0.34 0.15 0.45 -0.75 4.18 3.68 1aquA1 ILE 75 HB -0.27 0.07 0.12 -0.04 1.89 1.76 1aquA1 ILE 75 HG12 -0.12 -0.00 -0.09 -0.04 1.49 1.24 1aquA1 ILE 75 HG13 -0.22 0.04 0.05 -0.04 1.21 1.04 1aquA1 ILE 75 HG23 -0.33 -0.00 0.03 -0.04 0.93 0.58 1aquA1 ILE 75 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.69 1aquA1 PHE 76 H -0.79 0.06 -0.23 -0.55 8.34 6.82 1aquA1 PHE 76 HA -0.05 0.25 0.36 -0.75 4.62 4.43 1aquA1 PHE 76 HB2 0.04 -0.00 0.07 -0.04 3.15 3.22 1aquA1 PHE 76 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.01 1aquA1 PHE 76 HD2 -0.27 0.03 -0.22 -0.04 7.28 6.78 1aquA1 PHE 76 HE2 -0.12 -0.02 -0.13 -0.04 7.38 7.07 1aquA1 PHE 76 HZ -0.06 0.19 -0.18 -0.04 7.32 7.23 1aquA1 ASN 77 H -0.36 0.32 -0.73 -0.55 8.53 7.22 1aquA1 ASN 77 HA 0.05 0.12 0.67 -0.75 4.76 4.85 1aquA1 ASN 77 HB2 -0.25 0.13 -0.01 -0.04 2.88 2.71 1aquA1 ASN 77 HB3 -0.08 0.04 -0.09 -0.04 2.79 2.62 1aquA1 ASN 77 HD21 0.06 0.00 -0.03 -0.04 7.03 7.02 1aquA1 ASN 77 HD22 -0.13 -0.05 -0.01 -0.04 7.74 7.51 1aquA1 ARG 78 H -0.21 0.24 -0.04 -0.55 8.46 7.90 1aquA1 ARG 78 HA -0.05 0.07 0.43 -0.75 4.34 4.04 1aquA1 ARG 78 HB2 -0.33 -0.02 0.09 -0.04 1.90 1.60 1aquA1 ARG 78 HB3 -0.28 -0.00 -0.01 -0.04 1.80 1.47 1aquA1 ARG 78 HG2 -0.15 -0.03 -0.05 -0.04 1.67 1.41 1aquA1 ARG 78 HG3 -0.26 0.11 -0.13 -0.04 1.67 1.35 1aquA1 ARG 78 HD2 -1.31 -0.04 -0.06 -0.04 3.22 1.76 1aquA1 ARG 78 HD3 -0.32 -0.01 -0.05 -0.04 3.22 2.80 1aquA1 ILE 79 H -0.08 0.40 -0.24 -0.55 8.25 7.78 1aquA1 ILE 79 HA -0.02 0.31 0.80 -0.75 4.18 4.52 1aquA1 ILE 79 HB -0.06 -0.04 0.08 -0.04 1.89 1.83 1aquA1 ILE 79 HG12 -0.04 0.07 -0.06 -0.04 1.49 1.42 1aquA1 ILE 79 HG13 -0.06 -0.04 -0.56 -0.04 1.21 0.51 1aquA1 ILE 79 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1aquA1 ILE 79 HD13 -0.04 -0.04 -0.09 -0.04 0.88 0.67 1aquA1 PRO 80 HA 0.08 0.09 0.42 -0.51 4.44 4.53 1aquA1 PRO 80 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 1aquA1 PRO 80 HB3 0.04 -0.02 0.03 -0.04 2.02 2.02 1aquA1 PRO 80 HG2 0.04 0.03 -0.09 -0.04 2.03 1.97 1aquA1 PRO 80 HG3 0.04 0.13 -0.10 -0.04 2.03 2.05 1aquA1 PRO 80 HD2 0.02 0.24 0.19 -0.04 3.68 4.09 1aquA1 PRO 80 HD3 0.01 0.30 -0.32 -0.04 3.65 3.60 1aquA1 TYR 81 H 0.16 0.17 0.16 -0.55 8.29 8.23 1aquA1 TYR 81 HA -0.08 0.15 0.63 -0.75 4.56 4.51 1aquA1 TYR 81 HB2 0.01 0.08 0.09 -0.04 3.06 3.20 1aquA1 TYR 81 HB3 -0.02 -0.02 0.22 -0.04 2.98 3.12 1aquA1 TYR 81 HD2 -0.02 0.09 -0.10 -0.04 7.15 7.07 1aquA1 TYR 81 HE2 0.14 -0.03 -0.06 -0.04 6.85 6.85 1aquA1 LEU 82 H 0.06 0.63 0.26 -0.55 8.37 8.78 1aquA1 LEU 82 HA -0.12 0.06 0.18 -0.75 4.35 3.71 1aquA1 LEU 82 HB2 -0.09 0.12 0.10 -0.04 1.64 1.73 1aquA1 LEU 82 HB3 0.00 -0.15 0.20 -0.04 1.64 1.66 1aquA1 LEU 82 HG -0.17 -0.02 -0.29 -0.04 1.64 1.11 1aquA1 LEU 82 HD13 -0.56 0.01 -0.06 -0.04 0.93 0.28 1aquA1 LEU 82 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1aquA1 GLU 83 H 0.01 0.05 -0.01 -0.55 8.60 8.11 1aquA1 GLU 83 HA -0.15 0.20 0.71 -0.75 4.29 4.29 1aquA1 GLU 83 HB2 0.13 0.08 0.16 -0.04 2.09 2.42 1aquA1 GLU 83 HB3 0.10 0.02 0.07 -0.04 1.99 2.13 1aquA1 GLU 83 HG2 -0.08 0.02 -0.24 -0.04 2.34 1.99 1aquA1 GLU 83 HG3 0.40 0.02 -0.03 -0.04 2.34 2.68 1aquA1 CYS 84 H -0.64 0.31 -0.29 -0.55 8.50 7.33 1aquA1 CYS 84 HA -1.57 0.01 0.45 -0.75 4.58 2.72 1aquA1 CYS 84 HB2 -1.96 -0.05 0.06 -0.04 2.97 0.98 1aquA1 CYS 84 HB3 -0.51 0.03 0.08 -0.04 2.97 2.53 1aquA1 ARG 85 H -0.30 0.20 0.14 -0.55 8.46 7.94 1aquA1 ARG 85 HA -0.03 0.20 0.57 -0.75 4.34 4.33 1aquA1 ARG 85 HB2 -0.02 0.04 -0.19 -0.04 1.90 1.68 1aquA1 ARG 85 HB3 0.15 0.06 0.05 -0.04 1.80 2.02 1aquA1 ARG 85 HG2 0.25 -0.06 0.03 -0.04 1.67 1.85 1aquA1 ARG 85 HG3 0.17 -0.14 -0.11 -0.04 1.67 1.54 1aquA1 ARG 85 HD2 -0.01 0.29 0.27 -0.04 3.22 3.74 1aquA1 ARG 85 HD3 -0.02 -0.11 0.09 -0.04 3.22 3.15 1aquA1 ASN 86 H 0.04 0.67 0.08 -0.55 8.53 8.78 1aquA1 ASN 86 HA 0.12 0.12 0.69 -0.75 4.76 4.93 1aquA1 ASN 86 HB2 0.08 0.01 -0.10 -0.04 2.88 2.83 1aquA1 ASN 86 HB3 0.04 -0.10 0.20 -0.04 2.79 2.89 1aquA1 ASN 86 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1aquA1 ASN 86 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1aquA1 GLU 87 H 0.15 0.18 0.04 -0.55 8.60 8.42 1aquA1 GLU 87 HA 0.13 0.07 0.34 -0.75 4.29 4.08 1aquA1 GLU 87 HB2 0.05 0.08 -0.05 -0.04 2.09 2.12 1aquA1 GLU 87 HB3 0.05 -0.08 0.26 -0.04 1.99 2.17 1aquA1 GLU 87 HG2 0.08 -0.01 -0.01 -0.04 2.34 2.36 1aquA1 GLU 87 HG3 0.06 0.04 0.03 -0.04 2.34 2.42 1aquA1 ASP 88 H 0.01 0.11 0.21 -0.55 8.40 8.18 1aquA1 ASP 88 HA -0.04 0.22 0.71 -0.75 4.63 4.77 1aquA1 ASP 88 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.73 1aquA1 ASP 88 HB3 -0.02 0.05 0.12 -0.04 2.70 2.80 1aquA1 LEU 89 H 0.01 0.28 0.00 -0.55 8.37 8.12 1aquA1 LEU 89 HA -0.00 0.13 0.65 -0.75 4.35 4.37 1aquA1 LEU 89 HB2 0.00 -0.06 0.09 -0.04 1.64 1.64 1aquA1 LEU 89 HB3 0.00 0.08 0.13 -0.04 1.64 1.82 1aquA1 LEU 89 HG -0.01 0.01 -0.22 -0.04 1.64 1.38 1aquA1 LEU 89 HD13 -0.00 0.00 0.06 -0.04 0.93 0.96 1aquA1 LEU 89 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1aquA1 ILE 90 H 0.00 0.30 -0.08 -0.55 8.25 7.92 1aquA1 ILE 90 HA -0.02 0.22 0.78 -0.75 4.18 4.41 1aquA1 ILE 90 HB -0.00 -0.12 -0.01 -0.04 1.89 1.71 1aquA1 ILE 90 HG12 -0.05 0.09 -0.09 -0.04 1.49 1.40 1aquA1 ILE 90 HG13 -0.02 -0.06 -0.42 -0.04 1.21 0.68 1aquA1 ILE 90 HG23 -0.06 0.02 -0.26 -0.04 0.93 0.58 1aquA1 ILE 90 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.71 1aquA1 ASN 91 H -0.02 0.24 -0.07 -0.55 8.53 8.12 1aquA1 ASN 91 HA -0.06 0.18 0.75 -0.75 4.76 4.88 1aquA1 ASN 91 HB2 -0.04 0.16 -0.28 -0.04 2.88 2.67 1aquA1 ASN 91 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.79 1aquA1 ASN 91 HD21 -0.08 -0.00 -0.01 -0.04 7.03 6.90 1aquA1 ASN 91 HD22 -0.08 0.07 -0.02 -0.04 7.74 7.67 1aquA1 GLY 92 H -0.11 0.73 0.18 -0.55 8.43 8.67 1aquA1 GLY 92 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.85 1aquA1 GLY 92 HA3 -0.09 0.33 0.27 -0.51 4.01 4.01 1aquA1 ILE 93 H -0.07 0.13 -0.10 -0.55 8.25 7.66 1aquA1 ILE 93 HA -0.04 0.12 0.42 -0.75 4.18 3.93 1aquA1 ILE 93 HB -0.02 -0.09 0.03 -0.04 1.89 1.77 1aquA1 ILE 93 HG12 -0.11 0.10 0.06 -0.04 1.49 1.50 1aquA1 ILE 93 HG13 -0.07 -0.06 -0.14 -0.04 1.21 0.91 1aquA1 ILE 93 HG23 0.14 0.01 -0.13 -0.04 0.93 0.91 1aquA1 ILE 93 HD13 -0.17 0.01 -0.04 -0.04 0.88 0.63 1aquA1 LYS 94 H -0.01 0.08 -0.24 -0.55 8.42 7.70 1aquA1 LYS 94 HA 0.02 0.06 0.37 -0.75 4.32 4.02 1aquA1 LYS 94 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1aquA1 LYS 94 HB3 -0.01 0.08 0.09 -0.04 1.79 1.91 1aquA1 LYS 94 HG2 0.00 0.05 -0.23 -0.04 1.46 1.23 1aquA1 LYS 94 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 1aquA1 LYS 94 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1aquA1 LYS 94 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1aquA1 LYS 94 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1aquA1 LYS 94 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1aquA1 GLN 95 H 0.01 0.34 -0.20 -0.55 8.47 8.08 1aquA1 GLN 95 HA 0.03 0.02 0.37 -0.75 4.36 4.02 1aquA1 GLN 95 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1aquA1 GLN 95 HB3 0.04 0.06 -0.07 -0.04 2.02 2.01 1aquA1 GLN 95 HG2 0.03 0.00 0.03 -0.04 2.40 2.43 1aquA1 GLN 95 HG3 0.02 -0.01 0.03 -0.04 2.39 2.38 1aquA1 GLN 95 HE21 0.07 -0.01 0.00 -0.04 6.97 6.99 1aquA1 GLN 95 HE22 0.01 -0.05 -0.19 -0.04 7.69 7.42 1aquA1 LEU 96 H 0.06 0.42 -0.24 -0.55 8.37 8.05 1aquA1 LEU 96 HA 0.09 0.07 0.45 -0.75 4.35 4.20 1aquA1 LEU 96 HB2 0.18 0.08 0.16 -0.04 1.64 2.02 1aquA1 LEU 96 HB3 0.32 -0.02 -0.01 -0.04 1.64 1.89 1aquA1 LEU 96 HG 0.03 0.02 -0.00 -0.04 1.64 1.64 1aquA1 LEU 96 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.61 1aquA1 LEU 96 HD23 0.09 0.01 -0.03 -0.04 0.89 0.93 1aquA1 LYS 97 H 0.10 0.40 -0.16 -0.55 8.42 8.21 1aquA1 LYS 97 HA 0.03 0.05 0.43 -0.75 4.32 4.08 1aquA1 LYS 97 HB2 0.04 0.08 0.15 -0.04 1.87 2.09 1aquA1 LYS 97 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1aquA1 LYS 97 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.40 1aquA1 LYS 97 HG3 0.09 0.04 0.04 -0.04 1.46 1.59 1aquA1 LYS 97 HD2 0.05 -0.02 -0.16 -0.04 1.69 1.51 1aquA1 LYS 97 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1aquA1 LYS 97 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1aquA1 LYS 97 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1aquA1 GLU 98 H 0.04 0.31 -0.45 -0.55 8.60 7.96 1aquA1 GLU 98 HA 0.01 0.09 0.70 -0.75 4.29 4.34 1aquA1 GLU 98 HB2 0.02 0.10 0.07 -0.04 2.09 2.24 1aquA1 GLU 98 HB3 0.01 -0.09 0.13 -0.04 1.99 2.00 1aquA1 GLU 98 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.21 1aquA1 GLU 98 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1aquA1 LYS 99 H 0.05 0.32 -0.41 -0.55 8.42 7.82 1aquA1 LYS 99 HA 0.03 0.01 0.69 -0.75 4.32 4.30 1aquA1 LYS 99 HB2 0.05 0.08 0.11 -0.04 1.87 2.07 1aquA1 LYS 99 HB3 0.07 0.01 0.10 -0.04 1.79 1.92 1aquA1 LYS 99 HG2 0.05 -0.05 0.01 -0.04 1.46 1.42 1aquA1 LYS 99 HG3 0.05 0.19 -0.12 -0.04 1.46 1.55 1aquA1 LYS 99 HD2 0.04 -0.05 0.07 -0.04 1.69 1.71 1aquA1 LYS 99 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 1aquA1 LYS 99 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1aquA1 LYS 99 HE3 0.04 0.11 0.07 -0.04 2.99 3.16 1aquA1 GLU 100 H 0.03 0.09 0.15 -0.55 8.60 8.33 1aquA1 GLU 100 HA 0.02 0.03 0.48 -0.75 4.29 4.07 1aquA1 GLU 100 HB2 0.03 0.05 -0.01 -0.04 2.09 2.12 1aquA1 GLU 100 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 1aquA1 GLU 100 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 1aquA1 GLU 100 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1aquA1 SER 101 H 0.03 0.04 0.14 -0.55 8.46 8.12 1aquA1 SER 101 HA 0.06 0.01 0.40 -0.75 4.49 4.21 1aquA1 SER 101 HB2 0.02 -0.02 0.11 -0.04 3.95 4.01 1aquA1 SER 101 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 1aquA1 PRO 102 HA 0.08 -0.11 0.37 -0.51 4.44 4.27 1aquA1 PRO 102 HB2 0.22 0.14 -0.01 -0.04 2.28 2.59 1aquA1 PRO 102 HB3 0.07 -0.02 0.09 -0.04 2.02 2.12 1aquA1 PRO 102 HG2 0.23 0.04 0.13 -0.04 2.03 2.38 1aquA1 PRO 102 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 1aquA1 PRO 102 HD2 0.07 0.10 0.28 -0.04 3.68 4.09 1aquA1 PRO 102 HD3 0.03 0.04 0.20 -0.04 3.65 3.88 1aquA1 ARG 103 H 0.10 0.01 0.07 -0.55 8.46 8.08 1aquA1 ARG 103 HA 0.07 0.25 0.67 -0.75 4.34 4.58 1aquA1 ARG 103 HB2 0.13 -0.12 0.00 -0.04 1.90 1.86 1aquA1 ARG 103 HB3 0.09 0.06 -0.02 -0.04 1.80 1.89 1aquA1 ARG 103 HG2 0.07 0.20 -0.34 -0.04 1.67 1.56 1aquA1 ARG 103 HG3 0.08 -0.18 -0.06 -0.04 1.67 1.47 1aquA1 ARG 103 HD2 0.13 -0.02 -0.00 -0.04 3.22 3.29 1aquA1 ARG 103 HD3 0.08 0.25 -0.02 -0.04 3.22 3.49 1aquA1 ILE 104 H 0.01 0.29 0.22 -0.55 8.25 8.23 1aquA1 ILE 104 HA -0.03 0.19 0.95 -0.75 4.18 4.54 1aquA1 ILE 104 HB -0.08 0.03 0.17 -0.04 1.89 1.96 1aquA1 ILE 104 HG12 -0.42 0.03 -0.09 -0.04 1.49 0.97 1aquA1 ILE 104 HG13 -0.25 0.07 -0.13 -0.04 1.21 0.86 1aquA1 ILE 104 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 1aquA1 ILE 104 HD13 -0.60 -0.01 -0.09 -0.04 0.88 0.14 1aquA1 VAL 105 H -0.03 0.77 0.31 -0.55 8.24 8.74 1aquA1 VAL 105 HA -0.02 0.24 0.94 -0.75 4.13 4.53 1aquA1 VAL 105 HB -0.13 -0.03 0.07 -0.04 2.12 2.00 1aquA1 VAL 105 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.68 1aquA1 VAL 105 HG23 0.17 0.02 -0.20 -0.04 0.95 0.89 1aquA1 LYS 106 H -0.05 0.66 0.26 -0.55 8.42 8.73 1aquA1 LYS 106 HA -0.16 0.28 0.94 -0.75 4.32 4.63 1aquA1 LYS 106 HB2 -0.12 0.02 -0.04 -0.04 1.87 1.69 1aquA1 LYS 106 HB3 -0.07 0.13 -0.06 -0.04 1.79 1.75 1aquA1 LYS 106 HG2 -0.48 -0.13 -0.40 -0.04 1.46 0.41 1aquA1 LYS 106 HG3 -0.38 0.02 -0.03 -0.04 1.46 1.04 1aquA1 LYS 106 HD2 -0.17 0.01 -0.12 -0.04 1.69 1.37 1aquA1 LYS 106 HD3 -0.20 0.04 -0.11 -0.04 1.68 1.37 1aquA1 LYS 106 HE2 -1.36 -0.05 -0.13 -0.04 2.99 1.40 1aquA1 LYS 106 HE3 -0.58 -0.04 -0.13 -0.04 2.99 2.19 1aquA1 THR 107 H -0.24 0.63 0.39 -0.55 8.28 8.51 1aquA1 THR 107 HA -0.06 -0.03 0.60 -0.75 4.39 4.14 1aquA1 THR 107 HB -0.04 0.11 -0.19 -0.04 4.32 4.15 1aquA1 THR 107 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.04 1aquA1 HIS 108 H 0.09 0.08 0.15 -0.55 8.41 8.19 1aquA1 HIS 108 HA -0.15 0.42 0.99 -0.75 4.63 5.14 1aquA1 HIS 108 HB2 -1.05 -0.06 0.05 -0.04 3.26 2.16 1aquA1 HIS 108 HB3 -1.12 0.04 0.20 -0.04 3.20 2.28 1aquA1 HIS 108 HD2 -0.13 0.01 -0.07 -0.04 6.97 6.74 1aquA1 HIS 108 HE1 -0.27 -0.16 -0.15 -0.04 7.75 7.13 1aquA1 LEU 109 H 0.30 -0.05 -0.03 -0.55 8.37 8.05 1aquA1 LEU 109 HA 0.61 0.15 0.52 -0.75 4.35 4.87 1aquA1 LEU 109 HB2 0.38 -0.02 -0.05 -0.04 1.64 1.90 1aquA1 LEU 109 HB3 0.43 0.11 -0.10 -0.04 1.64 2.04 1aquA1 LEU 109 HG 0.47 -0.22 0.02 -0.04 1.64 1.86 1aquA1 LEU 109 HD13 0.37 0.05 -0.14 -0.04 0.93 1.17 1aquA1 LEU 109 HD23 0.62 0.02 -0.05 -0.04 0.89 1.44 1aquA1 PRO 110 HA -0.13 0.15 0.49 -0.51 4.44 4.44 1aquA1 PRO 110 HB2 0.01 -0.05 0.01 -0.04 2.28 2.21 1aquA1 PRO 110 HB3 0.09 0.07 0.09 -0.04 2.02 2.22 1aquA1 PRO 110 HG2 0.19 -0.09 -0.01 -0.04 2.03 2.07 1aquA1 PRO 110 HG3 0.24 0.10 0.03 -0.04 2.03 2.36 1aquA1 PRO 110 HD2 0.40 0.03 0.18 -0.04 3.68 4.25 1aquA1 PRO 110 HD3 0.52 0.26 0.20 -0.04 3.65 4.60 1aquA1 PRO 111 HA -0.11 0.10 0.28 -0.51 4.44 4.20 1aquA1 PRO 111 HB2 -0.38 0.01 -0.02 -0.04 2.28 1.85 1aquA1 PRO 111 HB3 -0.56 0.08 0.01 -0.04 2.02 1.51 1aquA1 PRO 111 HG2 -0.70 0.02 -0.25 -0.04 2.03 1.06 1aquA1 PRO 111 HG3 -2.20 0.08 -0.06 -0.04 2.03 -0.18 1aquA1 PRO 111 HD2 -0.36 0.07 0.14 -0.04 3.68 3.49 1aquA1 PRO 111 HD3 -0.90 0.17 0.19 -0.04 3.65 3.07 1aquA1 LYS 112 H -0.04 0.07 -0.26 -0.55 8.42 7.64 1aquA1 LYS 112 HA 0.05 0.13 0.38 -0.75 4.32 4.12 1aquA1 LYS 112 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 1aquA1 LYS 112 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.74 1aquA1 LYS 112 HG2 0.05 -0.09 -0.09 -0.04 1.46 1.29 1aquA1 LYS 112 HG3 0.08 0.07 -0.27 -0.04 1.46 1.29 1aquA1 LYS 112 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1aquA1 LYS 112 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.57 1aquA1 LYS 112 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.91 1aquA1 LYS 112 HE3 0.01 0.07 0.00 -0.04 2.99 3.03 1aquA1 LEU 113 H 0.21 0.35 -0.40 -0.55 8.37 7.99 1aquA1 LEU 113 HA 0.39 0.19 0.83 -0.75 4.35 5.00 1aquA1 LEU 113 HB2 0.35 0.03 0.01 -0.04 1.64 1.98 1aquA1 LEU 113 HB3 0.54 -0.05 0.04 -0.04 1.64 2.12 1aquA1 LEU 113 HG 0.16 -0.06 -0.16 -0.04 1.64 1.55 1aquA1 LEU 113 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 1aquA1 LEU 113 HD23 0.10 0.04 -0.08 -0.04 0.89 0.92 1aquA1 LEU 114 H 0.32 0.23 -0.22 -0.55 8.37 8.15 1aquA1 LEU 114 HA 0.28 0.01 0.35 -0.75 4.35 4.23 1aquA1 LEU 114 HB2 0.26 -0.02 -0.09 -0.04 1.64 1.75 1aquA1 LEU 114 HB3 0.27 0.08 -0.04 -0.04 1.64 1.90 1aquA1 LEU 114 HG 0.09 0.09 -0.11 -0.04 1.64 1.67 1aquA1 LEU 114 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1aquA1 LEU 114 HD23 -0.68 -0.01 -0.15 -0.04 0.89 0.00 1aquA1 PRO 115 HA 0.15 0.08 0.46 -0.51 4.44 4.61 1aquA1 PRO 115 HB2 0.10 -0.13 0.06 -0.04 2.28 2.26 1aquA1 PRO 115 HB3 0.08 0.19 0.11 -0.04 2.02 2.37 1aquA1 PRO 115 HG2 0.17 -0.02 0.05 -0.04 2.03 2.18 1aquA1 PRO 115 HG3 -0.00 0.17 0.04 -0.04 2.03 2.20 1aquA1 PRO 115 HD2 0.30 0.03 0.12 -0.04 3.68 4.10 1aquA1 PRO 115 HD3 0.17 0.12 0.16 -0.04 3.65 4.07 1aquA1 ALA 116 H 0.17 0.22 0.22 -0.55 8.40 8.47 1aquA1 ALA 116 HA 0.46 0.10 0.35 -0.75 4.34 4.49 1aquA1 ALA 116 HB3 0.19 0.02 0.11 -0.04 1.41 1.70 1aquA1 SER 117 H 0.00 0.20 -0.34 -0.55 8.46 7.78 1aquA1 SER 117 HA -0.01 0.03 0.36 -0.75 4.49 4.11 1aquA1 SER 117 HB2 -0.11 0.18 0.13 -0.04 3.95 4.10 1aquA1 SER 117 HB3 -0.31 0.04 -0.01 -0.04 3.93 3.60 1aquA1 PHE 118 H -0.09 0.43 -0.35 -0.55 8.34 7.78 1aquA1 PHE 118 HA -0.06 0.05 0.34 -0.75 4.62 4.19 1aquA1 PHE 118 HB2 -0.53 0.15 -0.02 -0.04 3.15 2.72 1aquA1 PHE 118 HB3 -0.39 0.04 -0.12 -0.04 3.06 2.55 1aquA1 PHE 118 HD2 -0.07 0.09 -0.05 -0.04 7.28 7.21 1aquA1 PHE 118 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.23 1aquA1 PHE 118 HZ -0.05 -0.00 -0.12 -0.04 7.32 7.11 1aquA1 TRP 119 H -0.06 0.25 -0.20 -0.55 7.97 7.42 1aquA1 TRP 119 HA 0.11 0.10 0.46 -0.75 4.62 4.54 1aquA1 TRP 119 HB2 0.06 0.06 0.09 -0.04 3.23 3.40 1aquA1 TRP 119 HB3 0.04 -0.03 0.02 -0.04 3.23 3.22 1aquA1 TRP 119 HD1 0.07 -0.04 0.02 -0.04 7.22 7.23 1aquA1 TRP 119 HE1 0.03 0.17 -0.09 -0.04 10.20 10.26 1aquA1 TRP 119 HE3 0.06 0.03 -0.05 -0.04 7.59 7.58 1aquA1 TRP 119 HZ2 -0.34 -0.02 -0.01 -0.04 7.44 7.03 1aquA1 TRP 119 HZ3 0.04 0.04 -0.09 -0.04 7.13 7.08 1aquA1 TRP 119 HH2 -0.65 -0.04 -0.08 -0.04 7.19 6.38 1aquA1 GLU 120 H 0.22 0.46 -0.07 -0.55 8.60 8.66 1aquA1 GLU 120 HA 0.13 0.00 0.35 -0.75 4.29 4.02 1aquA1 GLU 120 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 1aquA1 GLU 120 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 1aquA1 GLU 120 HG2 0.14 0.08 -0.01 -0.04 2.34 2.51 1aquA1 GLU 120 HG3 0.06 -0.05 -0.04 -0.04 2.34 2.27 1aquA1 LYS 121 H 0.08 0.39 -0.40 -0.55 8.42 7.94 1aquA1 LYS 121 HA 0.05 0.10 0.68 -0.75 4.32 4.40 1aquA1 LYS 121 HB2 0.05 0.03 -0.09 -0.04 1.87 1.82 1aquA1 LYS 121 HB3 0.03 -0.07 -0.03 -0.04 1.79 1.68 1aquA1 LYS 121 HG2 0.00 -0.11 -0.17 -0.04 1.46 1.14 1aquA1 LYS 121 HG3 -0.05 0.02 -0.13 -0.04 1.46 1.27 1aquA1 LYS 121 HD2 -0.03 -0.07 -0.29 -0.04 1.69 1.27 1aquA1 LYS 121 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1aquA1 LYS 121 HE2 -0.07 -0.07 -0.04 -0.04 2.99 2.77 1aquA1 LYS 121 HE3 -0.08 0.21 0.00 -0.04 2.99 3.08 1aquA1 ASN 122 H 0.15 0.37 -0.49 -0.55 8.53 8.01 1aquA1 ASN 122 HA 0.17 0.03 0.31 -0.75 4.76 4.52 1aquA1 ASN 122 HB2 0.09 -0.03 -0.15 -0.04 2.88 2.75 1aquA1 ASN 122 HB3 0.07 0.09 0.06 -0.04 2.79 2.97 1aquA1 ASN 122 HD21 0.07 -0.10 0.03 -0.04 7.03 6.99 1aquA1 ASN 122 HD22 0.06 -0.00 0.04 -0.04 7.74 7.79 1aquA1 CYS 123 H 0.13 0.18 -0.19 -0.55 8.50 8.08 1aquA1 CYS 123 HA 0.09 0.16 0.45 -0.75 4.58 4.53 1aquA1 CYS 123 HB2 0.14 -0.13 -0.03 -0.04 2.97 2.91 1aquA1 CYS 123 HB3 0.13 0.25 0.04 -0.04 2.97 3.35 1aquA1 LYS 124 H 0.08 0.17 0.26 -0.55 8.42 8.38 1aquA1 LYS 124 HA 0.18 0.22 0.66 -0.75 4.32 4.63 1aquA1 LYS 124 HB2 0.06 -0.00 0.19 -0.04 1.87 2.07 1aquA1 LYS 124 HB3 0.19 -0.04 0.06 -0.04 1.79 1.96 1aquA1 LYS 124 HG2 -0.04 0.00 0.16 -0.04 1.46 1.54 1aquA1 LYS 124 HG3 -0.04 -0.00 0.13 -0.04 1.46 1.51 1aquA1 LYS 124 HD2 -0.22 -0.02 0.04 -0.04 1.69 1.44 1aquA1 LYS 124 HD3 -0.90 -0.00 0.02 -0.04 1.68 0.76 1aquA1 LYS 124 HE2 -0.43 -0.03 0.07 -0.04 2.99 2.56 1aquA1 LYS 124 HE3 -0.19 -0.06 0.05 -0.04 2.99 2.75 1aquA1 MET 125 H 0.31 0.67 0.48 -0.55 8.47 9.38 1aquA1 MET 125 HA 0.06 0.13 0.88 -0.75 4.52 4.85 1aquA1 MET 125 HB2 0.20 -0.08 -0.05 -0.04 2.15 2.18 1aquA1 MET 125 HB3 0.03 -0.04 0.02 -0.04 2.03 2.00 1aquA1 MET 125 HG2 -0.00 0.07 -0.40 -0.04 2.63 2.26 1aquA1 MET 125 HG3 0.15 0.21 -0.41 -0.04 2.56 2.47 1aquA1 MET 125 HE3 -0.50 0.00 -0.23 -0.04 2.10 1.33 1aquA1 ILE 126 H -0.08 0.73 0.38 -0.55 8.25 8.74 1aquA1 ILE 126 HA -0.18 0.21 1.01 -0.75 4.18 4.46 1aquA1 ILE 126 HB -0.11 -0.04 0.13 -0.04 1.89 1.83 1aquA1 ILE 126 HG12 -0.32 0.01 -0.06 -0.04 1.49 1.08 1aquA1 ILE 126 HG13 0.05 0.01 -0.40 -0.04 1.21 0.82 1aquA1 ILE 126 HG23 -0.20 -0.03 -0.21 -0.04 0.93 0.45 1aquA1 ILE 126 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.79 1aquA1 TYR 127 H -0.14 0.85 0.32 -0.55 8.29 8.76 1aquA1 TYR 127 HA -0.54 0.35 1.06 -0.75 4.56 4.68 1aquA1 TYR 127 HB2 -0.62 0.01 -0.08 -0.04 3.06 2.33 1aquA1 TYR 127 HB3 -0.40 -0.01 0.07 -0.04 2.98 2.59 1aquA1 TYR 127 HD2 -1.51 -0.03 -0.21 -0.04 7.15 5.36 1aquA1 TYR 127 HE2 -0.31 -0.05 -0.23 -0.04 6.85 6.22 1aquA1 LEU 128 H -0.89 0.51 0.28 -0.55 8.37 7.73 1aquA1 LEU 128 HA -0.57 0.26 1.02 -0.75 4.35 4.30 1aquA1 LEU 128 HB2 -0.30 0.03 -0.21 -0.04 1.64 1.12 1aquA1 LEU 128 HB3 -0.33 -0.03 -0.06 -0.04 1.64 1.18 1aquA1 LEU 128 HG -0.13 0.04 -0.31 -0.04 1.64 1.20 1aquA1 LEU 128 HD13 -0.15 -0.00 -0.35 -0.04 0.93 0.39 1aquA1 LEU 128 HD23 -0.04 -0.05 -0.28 -0.04 0.89 0.48 1aquA1 CYS 129 H -0.45 0.49 0.36 -0.55 8.50 8.35 1aquA1 CYS 129 HA -0.12 0.17 0.89 -0.75 4.58 4.77 1aquA1 CYS 129 HB2 0.23 -0.05 0.13 -0.04 2.97 3.24 1aquA1 CYS 129 HB3 -0.17 0.09 -0.10 -0.04 2.97 2.75 1aquA1 ARG 130 H 0.44 0.36 0.22 -0.55 8.46 8.92 1aquA1 ARG 130 HA 0.40 -0.06 0.80 -0.75 4.34 4.73 1aquA1 ARG 130 HB2 0.07 0.17 -0.06 -0.04 1.90 2.04 1aquA1 ARG 130 HB3 0.13 0.07 0.02 -0.04 1.80 1.97 1aquA1 ARG 130 HG2 0.02 0.03 -0.06 -0.04 1.67 1.62 1aquA1 ARG 130 HG3 -0.01 -0.11 0.10 -0.04 1.67 1.61 1aquA1 ARG 130 HD2 -0.55 0.03 -0.03 -0.04 3.22 2.63 1aquA1 ARG 130 HD3 -0.18 0.12 -0.06 -0.04 3.22 3.07 1aquA1 ASN 131 H 0.28 0.08 0.17 -0.55 8.53 8.51 1aquA1 ASN 131 HA -0.06 0.13 0.44 -0.75 4.76 4.51 1aquA1 ASN 131 HB2 -0.21 0.08 0.13 -0.04 2.88 2.84 1aquA1 ASN 131 HB3 0.10 0.07 0.18 -0.04 2.79 3.10 1aquA1 ASN 131 HD21 0.13 -0.09 0.11 -0.04 7.03 7.15 1aquA1 ASN 131 HD22 0.16 0.06 0.14 -0.04 7.74 8.06 1aquA1 ALA 132 H -0.49 0.21 0.21 -0.55 8.40 7.78 1aquA1 ALA 132 HA -0.84 0.14 0.37 -0.75 4.34 3.26 1aquA1 ALA 132 HB3 -1.02 0.04 0.09 -0.04 1.41 0.48 1aquA1 LYS 133 H -0.43 0.11 -0.12 -0.55 8.42 7.44 1aquA1 LYS 133 HA -0.60 0.15 0.46 -0.75 4.32 3.57 1aquA1 LYS 133 HB2 -0.78 -0.04 0.08 -0.04 1.87 1.09 1aquA1 LYS 133 HB3 -0.76 -0.01 -0.01 -0.04 1.79 0.97 1aquA1 LYS 133 HG2 -1.64 0.04 0.01 -0.04 1.46 -0.16 1aquA1 LYS 133 HG3 -0.80 0.01 0.02 -0.04 1.46 0.65 1aquA1 LYS 133 HD2 -2.00 -0.01 -0.01 -0.04 1.69 -0.37 1aquA1 LYS 133 HD3 -1.38 0.05 0.01 -0.04 1.68 0.32 1aquA1 LYS 133 HE2 -2.62 -0.08 -0.01 -0.04 2.99 0.24 1aquA1 LYS 133 HE3 -2.81 0.06 -0.02 -0.04 2.99 0.18 1aquA1 ASP 134 H -0.12 0.18 -0.17 -0.55 8.40 7.74 1aquA1 ASP 134 HA 0.10 0.00 0.48 -0.75 4.63 4.45 1aquA1 ASP 134 HB2 0.02 0.11 0.14 -0.04 2.71 2.94 1aquA1 ASP 134 HB3 -0.00 0.12 0.06 -0.04 2.70 2.84 1aquA1 VAL 135 H -0.11 0.33 -0.26 -0.55 8.24 7.65 1aquA1 VAL 135 HA 0.01 0.14 0.41 -0.75 4.13 3.95 1aquA1 VAL 135 HB -0.14 0.05 0.08 -0.04 2.12 2.07 1aquA1 VAL 135 HG13 0.38 0.03 -0.17 -0.04 0.97 1.17 1aquA1 VAL 135 HG23 0.16 0.03 -0.16 -0.04 0.95 0.94 1aquA1 ALA 136 H -0.23 0.40 -0.19 -0.55 8.40 7.83 1aquA1 ALA 136 HA 0.04 0.07 0.37 -0.75 4.34 4.07 1aquA1 ALA 136 HB3 -0.51 0.03 0.08 -0.04 1.41 0.97 1aquA1 VAL 137 H 0.11 0.27 -0.28 -0.55 8.24 7.79 1aquA1 VAL 137 HA 0.16 0.05 0.41 -0.75 4.13 4.00 1aquA1 VAL 137 HB 0.02 0.06 0.09 -0.04 2.12 2.26 1aquA1 VAL 137 HG13 -0.34 0.00 -0.17 -0.04 0.97 0.42 1aquA1 VAL 137 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1aquA1 SER 138 H 0.08 0.42 -0.11 -0.55 8.46 8.31 1aquA1 SER 138 HA 0.14 0.02 0.41 -0.75 4.49 4.30 1aquA1 SER 138 HB2 -0.02 0.00 0.19 -0.04 3.95 4.09 1aquA1 SER 138 HB3 0.00 0.15 0.17 -0.04 3.93 4.22 1aquA1 TYR 139 H 0.29 0.57 -0.19 -0.55 8.29 8.42 1aquA1 TYR 139 HA 0.14 0.01 0.40 -0.75 4.56 4.35 1aquA1 TYR 139 HB2 0.33 0.20 0.07 -0.04 3.06 3.62 1aquA1 TYR 139 HB3 0.55 0.02 -0.01 -0.04 2.98 3.50 1aquA1 TYR 139 HD2 0.49 -0.05 0.01 -0.04 7.15 7.56 1aquA1 TYR 139 HE2 0.28 0.05 -0.05 -0.04 6.85 7.09 1aquA1 TYR 140 H 0.11 0.46 -0.20 -0.55 8.29 8.11 1aquA1 TYR 140 HA -1.17 0.02 0.42 -0.75 4.56 3.09 1aquA1 TYR 140 HB2 -0.43 -0.03 0.13 -0.04 3.06 2.68 1aquA1 TYR 140 HB3 -0.19 0.17 0.21 -0.04 2.98 3.13 1aquA1 TYR 140 HD2 -0.77 0.02 -0.03 -0.04 7.15 6.33 1aquA1 TYR 140 HE2 -0.35 0.01 -0.17 -0.04 6.85 6.31 1aquA1 TYR 141 H 0.09 0.38 -0.17 -0.55 8.29 8.03 1aquA1 TYR 141 HA -0.30 0.06 0.42 -0.75 4.56 3.98 1aquA1 TYR 141 HB2 0.01 0.08 0.11 -0.04 3.06 3.22 1aquA1 TYR 141 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.94 1aquA1 TYR 141 HD2 -0.02 0.09 -0.01 -0.04 7.15 7.17 1aquA1 TYR 141 HE2 -0.06 -0.03 -0.03 -0.04 6.85 6.70 1aquA1 PHE 142 H 0.25 0.30 -0.34 -0.55 8.34 8.01 1aquA1 PHE 142 HA 0.03 0.04 0.37 -0.75 4.62 4.31 1aquA1 PHE 142 HB2 0.07 0.06 0.12 -0.04 3.15 3.36 1aquA1 PHE 142 HB3 0.28 0.12 0.09 -0.04 3.06 3.51 1aquA1 PHE 142 HD2 0.17 0.05 -0.06 -0.04 7.28 7.40 1aquA1 PHE 142 HE2 0.23 -0.01 -0.05 -0.04 7.38 7.52 1aquA1 PHE 142 HZ 0.15 -0.02 -0.04 -0.04 7.32 7.37 1aquA1 LEU 143 H 0.02 0.42 -0.21 -0.55 8.37 8.05 1aquA1 LEU 143 HA 0.16 -0.01 0.42 -0.75 4.35 4.17 1aquA1 LEU 143 HB2 -0.20 0.08 0.16 -0.04 1.64 1.64 1aquA1 LEU 143 HB3 -0.04 0.07 -0.08 -0.04 1.64 1.56 1aquA1 LEU 143 HG 0.20 -0.01 0.01 -0.04 1.64 1.79 1aquA1 LEU 143 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1aquA1 LEU 143 HD23 0.13 0.00 0.01 -0.04 0.89 0.99 1aquA1 LEU 144 H -0.19 0.22 -0.33 -0.55 8.37 7.51 1aquA1 LEU 144 HA -0.10 0.04 0.39 -0.75 4.35 3.93 1aquA1 LEU 144 HB2 -0.10 0.15 0.10 -0.04 1.64 1.74 1aquA1 LEU 144 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.45 1aquA1 LEU 144 HG -0.68 0.16 0.06 -0.04 1.64 1.14 1aquA1 LEU 144 HD13 -0.27 -0.03 -0.03 -0.04 0.93 0.55 1aquA1 LEU 144 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.61 1aquA1 MET 145 H -0.08 0.35 -0.22 -0.55 8.47 7.97 1aquA1 MET 145 HA -0.05 0.03 0.41 -0.75 4.52 4.15 1aquA1 MET 145 HB2 -0.01 0.06 0.03 -0.04 2.15 2.19 1aquA1 MET 145 HB3 -0.23 0.06 0.09 -0.04 2.03 1.91 1aquA1 MET 145 HG2 -0.05 -0.20 -0.25 -0.04 2.63 2.09 1aquA1 MET 145 HG3 0.03 0.23 -0.15 -0.04 2.56 2.63 1aquA1 MET 145 HE3 0.17 -0.04 -0.33 -0.04 2.10 1.86 1aquA1 ILE 146 H -0.29 0.46 -0.12 -0.55 8.25 7.75 1aquA1 ILE 146 HA -0.27 0.09 0.66 -0.75 4.18 3.91 1aquA1 ILE 146 HB -0.37 0.07 0.17 -0.04 1.89 1.71 1aquA1 ILE 146 HG12 -0.97 0.30 0.10 -0.04 1.49 0.89 1aquA1 ILE 146 HG13 -0.75 -0.11 -0.01 -0.04 1.21 0.31 1aquA1 ILE 146 HG23 -0.84 -0.06 -0.04 -0.04 0.93 -0.06 1aquA1 ILE 146 HD13 -0.49 -0.03 -0.05 -0.04 0.88 0.28 1aquA1 THR 147 H -0.13 0.37 0.25 -0.55 8.28 8.23 1aquA1 THR 147 HA -0.06 0.13 0.33 -0.75 4.39 4.04 1aquA1 THR 147 HB -0.04 -0.07 0.06 -0.04 4.32 4.23 1aquA1 THR 147 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.08 1aquA1 SER 148 H -0.15 0.06 -0.11 -0.55 8.46 7.72 1aquA1 SER 148 HA -0.03 0.16 0.60 -0.75 4.49 4.47 1aquA1 SER 148 HB2 -0.05 -0.02 0.15 -0.04 3.95 3.99 1aquA1 SER 148 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.89 1aquA1 TYR 149 H 0.02 0.48 -0.48 -0.55 8.29 7.77 1aquA1 TYR 149 HA -0.09 0.07 0.79 -0.75 4.56 4.57 1aquA1 TYR 149 HB2 -0.02 0.27 0.15 -0.04 3.06 3.42 1aquA1 TYR 149 HB3 0.11 -0.00 -0.02 -0.04 2.98 3.03 1aquA1 TYR 149 HD2 -0.03 0.09 -0.23 -0.04 7.15 6.94 1aquA1 TYR 149 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.80 1aquA1 PRO 150 HA 0.06 0.05 0.42 -0.51 4.44 4.46 1aquA1 PRO 150 HB2 0.19 -0.07 -0.01 -0.04 2.28 2.36 1aquA1 PRO 150 HB3 0.08 0.01 0.03 -0.04 2.02 2.09 1aquA1 PRO 150 HG2 0.09 -0.14 -0.06 -0.04 2.03 1.87 1aquA1 PRO 150 HG3 0.01 0.13 -0.06 -0.04 2.03 2.07 1aquA1 PRO 150 HD2 0.08 0.01 0.18 -0.04 3.68 3.90 1aquA1 PRO 150 HD3 -0.06 0.27 0.25 -0.04 3.65 4.07 1aquA1 ASN 151 H 0.03 0.08 0.15 -0.55 8.53 8.25 1aquA1 ASN 151 HA -0.01 0.15 0.32 -0.75 4.76 4.46 1aquA1 ASN 151 HB2 0.00 -0.10 0.11 -0.04 2.88 2.85 1aquA1 ASN 151 HB3 -0.03 0.03 -0.03 -0.04 2.79 2.73 1aquA1 ASN 151 HD21 -0.02 0.09 0.05 -0.04 7.03 7.11 1aquA1 ASN 151 HD22 -0.01 -0.10 0.03 -0.04 7.74 7.62 1aquA1 PRO 152 HA 0.04 0.01 0.44 -0.51 4.44 4.42 1aquA1 PRO 152 HB2 0.25 -0.05 -0.05 -0.04 2.28 2.38 1aquA1 PRO 152 HB3 0.18 -0.05 0.09 -0.04 2.02 2.19 1aquA1 PRO 152 HG2 -0.11 -0.00 0.08 -0.04 2.03 1.96 1aquA1 PRO 152 HG3 0.11 0.08 0.08 -0.04 2.03 2.26 1aquA1 PRO 152 HD2 -0.20 0.07 0.13 -0.04 3.68 3.64 1aquA1 PRO 152 HD3 -0.06 0.27 0.15 -0.04 3.65 3.97 1aquA1 LYS 153 H 0.02 0.09 0.17 -0.55 8.42 8.14 1aquA1 LYS 153 HA 0.03 0.17 0.40 -0.75 4.32 4.17 1aquA1 LYS 153 HB2 0.00 -0.08 0.14 -0.04 1.87 1.90 1aquA1 LYS 153 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1aquA1 LYS 153 HG2 0.01 0.10 0.06 -0.04 1.46 1.59 1aquA1 LYS 153 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1aquA1 LYS 153 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1aquA1 LYS 153 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1aquA1 LYS 153 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1aquA1 LYS 153 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1aquA1 SER 154 H 0.08 0.15 -0.24 -0.55 8.46 7.90 1aquA1 SER 154 HA 0.08 0.21 0.36 -0.75 4.49 4.39 1aquA1 SER 154 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 1aquA1 SER 154 HB3 0.02 0.31 -0.12 -0.04 3.93 4.10 1aquA1 PHE 155 H -0.03 0.26 0.14 -0.55 8.34 8.15 1aquA1 PHE 155 HA -0.60 0.14 0.45 -0.75 4.62 3.85 1aquA1 PHE 155 HB2 -0.77 0.10 0.13 -0.04 3.15 2.58 1aquA1 PHE 155 HB3 -0.34 0.00 0.14 -0.04 3.06 2.83 1aquA1 PHE 155 HD2 -0.81 0.05 -0.06 -0.04 7.28 6.43 1aquA1 PHE 155 HE2 -0.86 0.03 -0.21 -0.04 7.38 6.29 1aquA1 PHE 155 HZ -0.51 -0.04 -0.13 -0.04 7.32 6.61 1aquA1 SER 156 H -0.05 0.14 -0.08 -0.55 8.46 7.93 1aquA1 SER 156 HA -0.31 0.08 0.40 -0.75 4.49 3.90 1aquA1 SER 156 HB2 -0.05 -0.00 0.06 -0.04 3.95 3.92 1aquA1 SER 156 HB3 -0.07 0.05 -0.02 -0.04 3.93 3.84 1aquA1 GLU 157 H -0.06 0.09 -0.29 -0.55 8.60 7.79 1aquA1 GLU 157 HA -0.07 0.07 0.40 -0.75 4.29 3.94 1aquA1 GLU 157 HB2 -0.01 0.02 0.09 -0.04 2.09 2.16 1aquA1 GLU 157 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 1aquA1 GLU 157 HG2 -0.04 0.00 -0.00 -0.04 2.34 2.26 1aquA1 GLU 157 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1aquA1 PHE 158 H 0.00 0.37 -0.26 -0.55 8.34 7.90 1aquA1 PHE 158 HA -0.11 0.07 0.47 -0.75 4.62 4.30 1aquA1 PHE 158 HB2 0.04 0.02 0.13 -0.04 3.15 3.30 1aquA1 PHE 158 HB3 -0.30 0.14 0.19 -0.04 3.06 3.05 1aquA1 PHE 158 HD2 -0.17 0.01 -0.03 -0.04 7.28 7.05 1aquA1 PHE 158 HE2 -0.06 0.04 -0.01 -0.04 7.38 7.31 1aquA1 PHE 158 HZ -0.26 0.01 -0.14 -0.04 7.32 6.89 1aquA1 VAL 159 H -0.38 0.47 -0.11 -0.55 8.24 7.67 1aquA1 VAL 159 HA -0.32 0.00 0.43 -0.75 4.13 3.48 1aquA1 VAL 159 HB -0.39 0.10 0.16 -0.04 2.12 1.96 1aquA1 VAL 159 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1aquA1 VAL 159 HG23 -1.21 0.04 -0.01 -0.04 0.95 -0.27 1aquA1 GLU 160 H -0.15 0.49 -0.17 -0.55 8.60 8.21 1aquA1 GLU 160 HA -0.06 0.01 0.42 -0.75 4.29 3.91 1aquA1 GLU 160 HB2 -0.09 0.14 0.12 -0.04 2.09 2.23 1aquA1 GLU 160 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.90 1aquA1 GLU 160 HG2 -0.09 0.23 0.06 -0.04 2.34 2.50 1aquA1 GLU 160 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.19 1aquA1 LYS 161 H -0.17 0.38 -0.28 -0.55 8.42 7.79 1aquA1 LYS 161 HA -0.08 0.03 0.42 -0.75 4.32 3.94 1aquA1 LYS 161 HB2 -0.30 0.15 0.17 -0.04 1.87 1.86 1aquA1 LYS 161 HB3 -0.18 0.09 -0.14 -0.04 1.79 1.51 1aquA1 LYS 161 HG2 -0.15 -0.02 0.05 -0.04 1.46 1.30 1aquA1 LYS 161 HG3 -0.16 -0.02 0.05 -0.04 1.46 1.29 1aquA1 LYS 161 HD2 -0.25 -0.06 -0.01 -0.04 1.69 1.33 1aquA1 LYS 161 HD3 -0.27 0.06 0.04 -0.04 1.68 1.47 1aquA1 LYS 161 HE2 -1.86 0.02 0.02 -0.04 2.99 1.12 1aquA1 LYS 161 HE3 -0.53 -0.00 0.02 -0.04 2.99 2.44 1aquA1 PHE 162 H -0.20 0.51 -0.12 -0.55 8.34 7.98 1aquA1 PHE 162 HA -0.13 0.02 0.35 -0.75 4.62 4.11 1aquA1 PHE 162 HB2 -0.57 0.10 0.09 -0.04 3.15 2.73 1aquA1 PHE 162 HB3 -0.10 0.08 0.16 -0.04 3.06 3.16 1aquA1 PHE 162 HD2 0.12 0.05 -0.16 -0.04 7.28 7.25 1aquA1 PHE 162 HE2 0.08 -0.00 -0.07 -0.04 7.38 7.35 1aquA1 PHE 162 HZ -0.48 -0.03 0.00 -0.04 7.32 6.77 1aquA1 MET 163 H 0.11 0.59 -0.16 -0.55 8.47 8.47 1aquA1 MET 163 HA 0.22 -0.03 0.41 -0.75 4.52 4.36 1aquA1 MET 163 HB2 -0.15 0.14 0.12 -0.04 2.15 2.22 1aquA1 MET 163 HB3 -0.70 -0.02 0.04 -0.04 2.03 1.31 1aquA1 MET 163 HG2 -0.17 -0.08 0.03 -0.04 2.63 2.38 1aquA1 MET 163 HG3 0.18 0.17 0.06 -0.04 2.56 2.93 1aquA1 MET 163 HE3 -0.00 0.02 -0.12 -0.04 2.10 1.96 1aquA1 GLN 164 H -0.02 0.29 -0.48 -0.55 8.47 7.72 1aquA1 GLN 164 HA 0.01 0.11 0.63 -0.75 4.36 4.36 1aquA1 GLN 164 HB2 -0.01 0.08 0.14 -0.04 2.15 2.31 1aquA1 GLN 164 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1aquA1 GLN 164 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.34 1aquA1 GLN 164 HG3 -0.05 0.04 0.00 -0.04 2.39 2.35 1aquA1 GLN 164 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1aquA1 GLN 164 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 1aquA1 GLY 165 H 0.02 0.39 -0.37 -0.55 8.43 7.92 1aquA1 GLY 165 HA2 0.01 0.03 0.12 -0.51 4.01 3.67 1aquA1 GLY 165 HA3 0.08 0.01 0.46 -0.51 4.01 4.04 1aquA1 GLN 166 H -0.01 0.52 -0.20 -0.55 8.47 8.23 1aquA1 GLN 166 HA 0.08 0.13 0.71 -0.75 4.36 4.53 1aquA1 GLN 166 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 1aquA1 GLN 166 HB3 0.15 -0.04 0.14 -0.04 2.02 2.24 1aquA1 GLN 166 HG2 0.05 0.11 -0.21 -0.04 2.40 2.32 1aquA1 GLN 166 HG3 0.10 -0.04 -0.03 -0.04 2.39 2.38 1aquA1 GLN 166 HE21 0.23 -0.05 -0.08 -0.04 6.97 7.02 1aquA1 GLN 166 HE22 0.46 -0.02 -0.05 -0.04 7.69 8.05 1aquA1 VAL 167 H -0.00 0.37 -0.45 -0.55 8.24 7.61 1aquA1 VAL 167 HA -0.14 0.16 0.60 -0.75 4.13 3.99 1aquA1 VAL 167 HB -0.22 0.05 -0.00 -0.04 2.12 1.91 1aquA1 VAL 167 HG13 -0.27 -0.02 -0.38 -0.04 0.97 0.26 1aquA1 VAL 167 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 1aquA1 PRO 168 HA -0.21 0.06 0.29 -0.51 4.44 4.07 1aquA1 PRO 168 HB2 0.26 0.03 0.02 -0.04 2.28 2.55 1aquA1 PRO 168 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 1aquA1 PRO 168 HG2 -0.24 0.06 0.03 -0.04 2.03 1.85 1aquA1 PRO 168 HG3 -1.62 0.04 -0.01 -0.04 2.03 0.40 1aquA1 PRO 168 HD2 -0.35 0.10 0.12 -0.04 3.68 3.51 1aquA1 PRO 168 HD3 -0.73 0.14 0.11 -0.04 3.65 3.14 1aquA1 TYR 169 H -0.10 0.53 0.36 -0.55 8.29 8.53 1aquA1 TYR 169 HA 0.18 -0.01 0.34 -0.75 4.56 4.31 1aquA1 TYR 169 HB2 -0.12 0.28 0.23 -0.04 3.06 3.40 1aquA1 TYR 169 HB3 0.03 0.03 0.23 -0.04 2.98 3.23 1aquA1 TYR 169 HD2 0.22 0.06 -0.15 -0.04 7.15 7.24 1aquA1 TYR 169 HE2 0.45 -0.04 -0.11 -0.04 6.85 7.11 1aquA1 GLY 170 H 0.13 0.41 -0.04 -0.55 8.43 8.37 1aquA1 GLY 170 HA2 0.13 0.20 0.47 -0.51 4.01 4.29 1aquA1 GLY 170 HA3 0.20 -0.02 0.49 -0.51 4.01 4.17 1aquA1 SER 171 H 0.17 0.15 0.26 -0.55 8.46 8.49 1aquA1 SER 171 HA 0.09 0.06 0.58 -0.75 4.49 4.47 1aquA1 SER 171 HB2 0.16 0.17 0.16 -0.04 3.95 4.40 1aquA1 SER 171 HB3 0.16 0.05 0.25 -0.04 3.93 4.35 1aquA1 TRP 172 H -0.22 0.23 0.25 -0.55 7.97 7.69 1aquA1 TRP 172 HA -0.75 0.14 0.45 -0.75 4.62 3.70 1aquA1 TRP 172 HB2 -1.18 0.12 0.13 -0.04 3.23 2.26 1aquA1 TRP 172 HB3 -0.93 -0.03 0.16 -0.04 3.23 2.38 1aquA1 TRP 172 HD1 -0.80 0.09 0.01 -0.04 7.22 6.48 1aquA1 TRP 172 HE1 0.05 0.02 0.03 -0.04 10.20 10.25 1aquA1 TRP 172 HE3 -0.93 0.01 -0.23 -0.04 7.59 6.41 1aquA1 TRP 172 HZ2 0.25 0.07 0.03 -0.04 7.44 7.75 1aquA1 TRP 172 HZ3 -0.09 0.07 -0.03 -0.04 7.13 7.04 1aquA1 TRP 172 HH2 0.09 0.02 -0.00 -0.04 7.19 7.25 1aquA1 TYR 173 H -0.17 0.12 -0.08 -0.55 8.29 7.62 1aquA1 TYR 173 HA 0.01 0.05 0.38 -0.75 4.56 4.25 1aquA1 TYR 173 HB2 0.05 0.03 0.06 -0.04 3.06 3.16 1aquA1 TYR 173 HB3 0.02 0.09 0.02 -0.04 2.98 3.06 1aquA1 TYR 173 HD2 0.10 -0.00 0.05 -0.04 7.15 7.25 1aquA1 TYR 173 HE2 0.04 0.07 0.04 -0.04 6.85 6.97 1aquA1 ASP 174 H 0.19 0.09 -0.19 -0.55 8.40 7.95 1aquA1 ASP 174 HA 0.07 0.07 0.43 -0.75 4.63 4.45 1aquA1 ASP 174 HB2 0.14 0.08 0.12 -0.04 2.71 3.01 1aquA1 ASP 174 HB3 0.08 0.03 0.02 -0.04 2.70 2.78 1aquA1 HIS 175 H 0.17 0.41 -0.26 -0.55 8.41 8.19 1aquA1 HIS 175 HA 0.19 0.01 0.43 -0.75 4.63 4.50 1aquA1 HIS 175 HB2 0.21 0.24 0.15 -0.04 3.26 3.82 1aquA1 HIS 175 HB3 -0.02 -0.02 0.13 -0.04 3.20 3.25 1aquA1 HIS 175 HD2 0.41 0.13 0.01 -0.04 6.97 7.47 1aquA1 HIS 175 HE1 0.36 -0.04 -0.49 -0.04 7.75 7.55 1aquA1 VAL 176 H -0.23 0.57 -0.04 -0.55 8.24 7.99 1aquA1 VAL 176 HA 0.14 0.04 0.38 -0.75 4.13 3.94 1aquA1 VAL 176 HB -0.60 0.10 0.14 -0.04 2.12 1.71 1aquA1 VAL 176 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 1aquA1 VAL 176 HG23 -0.92 -0.00 0.03 -0.04 0.95 0.02 1aquA1 LYS 177 H -0.02 0.54 -0.07 -0.55 8.42 8.31 1aquA1 LYS 177 HA 0.12 -0.01 0.39 -0.75 4.32 4.06 1aquA1 LYS 177 HB2 0.03 0.06 0.16 -0.04 1.87 2.08 1aquA1 LYS 177 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1aquA1 LYS 177 HG2 0.02 -0.09 0.05 -0.04 1.46 1.39 1aquA1 LYS 177 HG3 0.01 0.16 0.11 -0.04 1.46 1.70 1aquA1 LYS 177 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1aquA1 LYS 177 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1aquA1 LYS 177 HE2 0.06 -0.11 -0.14 -0.04 2.99 2.76 1aquA1 LYS 177 HE3 0.04 -0.06 -0.16 -0.04 2.99 2.78 1aquA1 ALA 178 H 0.02 0.54 -0.17 -0.55 8.40 8.24 1aquA1 ALA 178 HA -0.06 0.04 0.48 -0.75 4.34 4.04 1aquA1 ALA 178 HB3 -0.15 0.01 0.13 -0.04 1.41 1.37 1aquA1 TRP 179 H 0.09 0.50 -0.10 -0.55 7.97 7.92 1aquA1 TRP 179 HA -0.11 0.05 0.47 -0.75 4.62 4.28 1aquA1 TRP 179 HB2 -0.76 0.12 0.11 -0.04 3.23 2.66 1aquA1 TRP 179 HB3 -1.01 -0.02 -0.07 -0.04 3.23 2.09 1aquA1 TRP 179 HD1 -0.41 0.08 -0.01 -0.04 7.22 6.84 1aquA1 TRP 179 HE1 -0.08 0.33 0.01 -0.04 10.20 10.42 1aquA1 TRP 179 HE3 0.01 -0.02 -0.06 -0.04 7.59 7.48 1aquA1 TRP 179 HZ2 0.08 0.05 -0.19 -0.04 7.44 7.34 1aquA1 TRP 179 HZ3 0.19 0.05 -0.15 -0.04 7.13 7.18 1aquA1 TRP 179 HH2 -0.07 0.02 -0.16 -0.04 7.19 6.94 1aquA1 TRP 180 H 0.33 0.48 -0.27 -0.55 7.97 7.96 1aquA1 TRP 180 HA -0.14 0.02 0.37 -0.75 4.62 4.11 1aquA1 TRP 180 HB2 -0.15 -0.03 0.06 -0.04 3.23 3.06 1aquA1 TRP 180 HB3 -0.06 0.14 0.16 -0.04 3.23 3.43 1aquA1 TRP 180 HD1 -0.07 0.05 -0.05 -0.04 7.22 7.11 1aquA1 TRP 180 HE1 -0.07 -0.06 -0.05 -0.04 10.20 9.98 1aquA1 TRP 180 HE3 -1.95 0.02 -0.02 -0.04 7.59 5.61 1aquA1 TRP 180 HZ2 -0.08 0.05 -0.20 -0.04 7.44 7.17 1aquA1 TRP 180 HZ3 -0.49 0.03 -0.03 -0.04 7.13 6.60 1aquA1 TRP 180 HH2 -0.10 0.03 -0.05 -0.04 7.19 7.03 1aquA1 GLU 181 H 0.06 0.39 -0.22 -0.55 8.60 8.29 1aquA1 GLU 181 HA -0.28 0.02 0.39 -0.75 4.29 3.66 1aquA1 GLU 181 HB2 -0.04 -0.00 0.14 -0.04 2.09 2.14 1aquA1 GLU 181 HB3 -0.11 0.16 0.15 -0.04 1.99 2.16 1aquA1 GLU 181 HG2 -0.14 -0.02 0.04 -0.04 2.34 2.18 1aquA1 GLU 181 HG3 -0.09 -0.05 0.03 -0.04 2.34 2.19 1aquA1 LYS 182 H -0.06 0.31 -0.27 -0.55 8.42 7.85 1aquA1 LYS 182 HA -0.12 0.01 0.40 -0.75 4.32 3.85 1aquA1 LYS 182 HB2 0.14 0.12 0.12 -0.04 1.87 2.21 1aquA1 LYS 182 HB3 0.16 -0.01 -0.01 -0.04 1.79 1.89 1aquA1 LYS 182 HG2 -0.33 0.05 0.05 -0.04 1.46 1.19 1aquA1 LYS 182 HG3 -0.53 -0.06 -0.01 -0.04 1.46 0.82 1aquA1 LYS 182 HD2 -1.01 0.02 -0.02 -0.04 1.69 0.64 1aquA1 LYS 182 HD3 -0.38 -0.00 0.03 -0.04 1.68 1.29 1aquA1 LYS 182 HE2 -0.49 -0.02 -0.04 -0.04 2.99 2.40 1aquA1 LYS 182 HE3 -0.84 -0.04 -0.05 -0.04 2.99 2.02 1aquA1 SER 183 H 0.01 0.34 -0.42 -0.55 8.46 7.84 1aquA1 SER 183 HA 0.10 0.13 0.43 -0.75 4.49 4.40 1aquA1 SER 183 HB2 0.11 0.03 0.12 -0.04 3.95 4.17 1aquA1 SER 183 HB3 0.31 -0.02 0.04 -0.04 3.93 4.22 1aquA1 LYS 184 H -0.16 0.31 -0.75 -0.55 8.42 7.26 1aquA1 LYS 184 HA -0.22 -0.01 0.44 -0.75 4.32 3.78 1aquA1 LYS 184 HB2 -0.13 0.10 0.10 -0.04 1.87 1.89 1aquA1 LYS 184 HB3 -0.11 -0.10 0.01 -0.04 1.79 1.54 1aquA1 LYS 184 HG2 -0.29 -0.06 0.05 -0.04 1.46 1.12 1aquA1 LYS 184 HG3 -0.27 0.19 0.13 -0.04 1.46 1.47 1aquA1 LYS 184 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.55 1aquA1 LYS 184 HD3 -0.12 -0.06 0.03 -0.04 1.68 1.49 1aquA1 LYS 184 HE2 -0.16 -0.04 0.02 -0.04 2.99 2.78 1aquA1 LYS 184 HE3 -0.15 0.03 0.05 -0.04 2.99 2.88 1aquA1 ASN 185 H -0.01 0.43 -0.12 -0.55 8.53 8.28 1aquA1 ASN 185 HA 0.02 -0.02 0.52 -0.75 4.76 4.53 1aquA1 ASN 185 HB2 0.05 0.03 0.14 -0.04 2.88 3.06 1aquA1 ASN 185 HB3 0.12 0.09 0.13 -0.04 2.79 3.09 1aquA1 ASN 185 HD21 0.13 0.06 -0.01 -0.04 7.03 7.17 1aquA1 ASN 185 HD22 0.15 0.03 0.00 -0.04 7.74 7.88 1aquA1 SER 186 H 0.05 0.11 0.19 -0.55 8.46 8.27 1aquA1 SER 186 HA 0.08 0.15 0.36 -0.75 4.49 4.33 1aquA1 SER 186 HB2 0.08 0.01 0.13 -0.04 3.95 4.12 1aquA1 SER 186 HB3 0.05 -0.00 0.15 -0.04 3.93 4.09 1aquA1 ARG 187 H 0.13 -0.02 -0.49 -0.55 8.46 7.53 1aquA1 ARG 187 HA 0.27 0.19 0.75 -0.75 4.34 4.81 1aquA1 ARG 187 HB2 0.14 -0.05 0.00 -0.04 1.90 1.95 1aquA1 ARG 187 HB3 0.16 0.09 0.06 -0.04 1.80 2.07 1aquA1 ARG 187 HG2 0.04 0.04 0.02 -0.04 1.67 1.73 1aquA1 ARG 187 HG3 0.07 -0.13 -0.13 -0.04 1.67 1.45 1aquA1 ARG 187 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 1aquA1 ARG 187 HD3 0.08 -0.03 0.00 -0.04 3.22 3.24 1aquA1 VAL 188 H 0.18 0.53 -0.34 -0.55 8.24 8.06 1aquA1 VAL 188 HA 0.20 0.22 0.98 -0.75 4.13 4.78 1aquA1 VAL 188 HB 0.19 0.09 0.08 -0.04 2.12 2.44 1aquA1 VAL 188 HG13 0.33 -0.05 -0.31 -0.04 0.97 0.90 1aquA1 VAL 188 HG23 0.34 -0.03 -0.19 -0.04 0.95 1.03 1aquA1 LEU 189 H -0.17 0.63 0.28 -0.55 8.37 8.56 1aquA1 LEU 189 HA -0.08 0.12 0.70 -0.75 4.35 4.33 1aquA1 LEU 189 HB2 -1.24 0.09 0.07 -0.04 1.64 0.51 1aquA1 LEU 189 HB3 -0.61 -0.06 0.19 -0.04 1.64 1.11 1aquA1 LEU 189 HG -0.21 -0.05 -0.25 -0.04 1.64 1.08 1aquA1 LEU 189 HD13 -0.13 0.00 0.02 -0.04 0.93 0.79 1aquA1 LEU 189 HD23 -0.47 -0.02 -0.09 -0.04 0.89 0.28 1aquA1 PHE 190 H 0.15 0.22 0.22 -0.55 8.34 8.37 1aquA1 PHE 190 HA 0.01 0.22 0.93 -0.75 4.62 5.02 1aquA1 PHE 190 HB2 0.12 0.12 0.03 -0.04 3.15 3.37 1aquA1 PHE 190 HB3 0.19 -0.04 0.13 -0.04 3.06 3.30 1aquA1 PHE 190 HD2 -0.05 0.04 -0.25 -0.04 7.28 6.98 1aquA1 PHE 190 HE2 -0.39 -0.06 -0.20 -0.04 7.38 6.68 1aquA1 PHE 190 HZ -0.01 -0.08 -0.10 -0.04 7.32 7.09 1aquA1 MET 191 H -0.49 0.64 0.38 -0.55 8.47 8.46 1aquA1 MET 191 HA 0.05 0.17 0.89 -0.75 4.52 4.87 1aquA1 MET 191 HB2 -0.21 0.07 -0.07 -0.04 2.15 1.91 1aquA1 MET 191 HB3 -0.10 -0.11 0.02 -0.04 2.03 1.81 1aquA1 MET 191 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1aquA1 MET 191 HG3 -0.07 0.06 -0.52 -0.04 2.56 1.98 1aquA1 MET 191 HE3 -0.12 -0.02 -0.06 -0.04 2.10 1.85 1aquA1 PHE 192 H 0.20 0.20 0.19 -0.55 8.34 8.38 1aquA1 PHE 192 HA -0.00 0.32 1.14 -0.75 4.62 5.32 1aquA1 PHE 192 HB2 0.04 -0.06 0.10 -0.04 3.15 3.18 1aquA1 PHE 192 HB3 0.11 -0.15 0.07 -0.04 3.06 3.04 1aquA1 PHE 192 HD2 -0.05 -0.08 -0.07 -0.04 7.28 7.04 1aquA1 PHE 192 HE2 -0.56 0.02 -0.20 -0.04 7.38 6.60 1aquA1 PHE 192 HZ -0.29 -0.09 -0.20 -0.04 7.32 6.70 1aquA1 TYR 193 H 0.31 0.69 0.42 -0.55 8.29 9.16 1aquA1 TYR 193 HA 0.01 0.12 0.43 -0.75 4.56 4.36 1aquA1 TYR 193 HB2 0.12 0.31 0.16 -0.04 3.06 3.61 1aquA1 TYR 193 HB3 0.19 -0.18 0.26 -0.04 2.98 3.21 1aquA1 TYR 193 HD2 0.24 0.01 -0.11 -0.04 7.15 7.24 1aquA1 TYR 193 HE2 0.25 -0.01 -0.18 -0.04 6.85 6.87 1aquA1 GLU 194 H 0.37 0.09 -0.02 -0.55 8.60 8.49 1aquA1 GLU 194 HA 0.17 0.11 0.44 -0.75 4.29 4.25 1aquA1 GLU 194 HB2 0.21 -0.02 0.08 -0.04 2.09 2.31 1aquA1 GLU 194 HB3 0.14 0.11 0.04 -0.04 1.99 2.24 1aquA1 GLU 194 HG2 0.22 0.09 0.05 -0.04 2.34 2.65 1aquA1 GLU 194 HG3 0.31 0.03 0.05 -0.04 2.34 2.69 1aquA1 ASP 195 H 0.14 0.19 -0.39 -0.55 8.40 7.79 1aquA1 ASP 195 HA 0.03 0.10 0.51 -0.75 4.63 4.51 1aquA1 ASP 195 HB2 0.10 0.13 0.14 -0.04 2.71 3.04 1aquA1 ASP 195 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 1aquA1 MET 196 H -0.09 0.32 -0.13 -0.55 8.47 8.02 1aquA1 MET 196 HA -0.17 0.05 0.35 -0.75 4.52 4.00 1aquA1 MET 196 HB2 -0.63 0.12 0.16 -0.04 2.15 1.76 1aquA1 MET 196 HB3 -1.23 0.01 -0.02 -0.04 2.03 0.74 1aquA1 MET 196 HG2 -0.45 0.00 -0.03 -0.04 2.63 2.11 1aquA1 MET 196 HG3 -0.29 0.01 -0.01 -0.04 2.56 2.23 1aquA1 MET 196 HE3 -1.22 -0.00 -0.13 -0.04 2.10 0.70 1aquA1 LYS 197 H -0.02 0.25 -0.25 -0.55 8.42 7.85 1aquA1 LYS 197 HA 0.26 0.09 0.46 -0.75 4.32 4.38 1aquA1 LYS 197 HB2 0.06 -0.01 0.15 -0.04 1.87 2.03 1aquA1 LYS 197 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.79 1aquA1 LYS 197 HG2 -0.20 0.08 -0.03 -0.04 1.46 1.28 1aquA1 LYS 197 HG3 0.01 -0.12 -0.10 -0.04 1.46 1.21 1aquA1 LYS 197 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 1aquA1 LYS 197 HD3 -0.17 0.02 -0.04 -0.04 1.68 1.45 1aquA1 LYS 197 HE2 0.04 -0.18 0.01 -0.04 2.99 2.81 1aquA1 LYS 197 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1aquA1 GLU 198 H 0.05 0.39 -0.14 -0.55 8.60 8.35 1aquA1 GLU 198 HA 0.04 0.17 0.75 -0.75 4.29 4.50 1aquA1 GLU 198 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1aquA1 GLU 198 HB3 0.03 -0.03 0.13 -0.04 1.99 2.09 1aquA1 GLU 198 HG2 0.06 -0.10 0.06 -0.04 2.34 2.31 1aquA1 GLU 198 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41 1aquA1 ASP 199 H 0.03 0.43 -0.32 -0.55 8.40 7.99 1aquA1 ASP 199 HA 0.03 0.09 0.60 -0.75 4.63 4.60 1aquA1 ASP 199 HB2 0.02 0.07 -0.22 -0.04 2.71 2.54 1aquA1 ASP 199 HB3 0.02 0.03 0.17 -0.04 2.70 2.87 1aquA1 ILE 200 H 0.05 0.26 -0.03 -0.55 8.25 7.97 1aquA1 ILE 200 HA -0.01 0.06 0.44 -0.75 4.18 3.92 1aquA1 ILE 200 HB 0.13 0.26 0.16 -0.04 1.89 2.41 1aquA1 ILE 200 HG12 0.19 0.05 -0.02 -0.04 1.49 1.67 1aquA1 ILE 200 HG13 0.06 -0.07 -0.16 -0.04 1.21 1.01 1aquA1 ILE 200 HG23 0.08 0.00 0.02 -0.04 0.93 0.98 1aquA1 ILE 200 HD13 -0.02 0.00 0.03 -0.04 0.88 0.85 1aquA1 ARG 201 H 0.03 0.13 -0.09 -0.55 8.46 7.98 1aquA1 ARG 201 HA 0.03 0.09 0.36 -0.75 4.34 4.06 1aquA1 ARG 201 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 1aquA1 ARG 201 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 1aquA1 ARG 201 HG2 0.02 0.02 -0.21 -0.04 1.67 1.47 1aquA1 ARG 201 HG3 0.03 -0.00 0.01 -0.04 1.67 1.66 1aquA1 ARG 201 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1aquA1 ARG 201 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1aquA1 ARG 202 H 0.02 0.13 -0.25 -0.55 8.46 7.80 1aquA1 ARG 202 HA 0.02 0.07 0.45 -0.75 4.34 4.12 1aquA1 ARG 202 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 1aquA1 ARG 202 HB3 0.01 0.15 0.11 -0.04 1.80 2.03 1aquA1 ARG 202 HG2 0.02 0.00 -0.13 -0.04 1.67 1.52 1aquA1 ARG 202 HG3 0.02 -0.00 0.04 -0.04 1.67 1.68 1aquA1 ARG 202 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1aquA1 ARG 202 HD3 0.03 0.02 -0.02 -0.04 3.22 3.20 1aquA1 GLU 203 H -0.01 0.41 -0.12 -0.55 8.60 8.33 1aquA1 GLU 203 HA -0.01 0.05 0.41 -0.75 4.29 3.97 1aquA1 GLU 203 HB2 -0.09 0.09 0.09 -0.04 2.09 2.15 1aquA1 GLU 203 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.78 1aquA1 GLU 203 HG2 -0.03 0.30 -0.10 -0.04 2.34 2.47 1aquA1 GLU 203 HG3 -0.07 -0.13 -0.37 -0.04 2.34 1.72 1aquA1 VAL 204 H -0.01 0.59 -0.12 -0.55 8.24 8.15 1aquA1 VAL 204 HA -0.02 0.04 0.41 -0.75 4.13 3.81 1aquA1 VAL 204 HB 0.02 0.06 0.12 -0.04 2.12 2.27 1aquA1 VAL 204 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 1aquA1 VAL 204 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 1aquA1 VAL 205 H 0.01 0.50 -0.11 -0.55 8.24 8.09 1aquA1 VAL 205 HA 0.03 0.01 0.42 -0.75 4.13 3.83 1aquA1 VAL 205 HB 0.02 0.11 0.16 -0.04 2.12 2.37 1aquA1 VAL 205 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1aquA1 VAL 205 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 1aquA1 LYS 206 H 0.02 0.41 -0.26 -0.55 8.42 8.03 1aquA1 LYS 206 HA 0.05 0.03 0.42 -0.75 4.32 4.06 1aquA1 LYS 206 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1aquA1 LYS 206 HB3 0.01 0.12 0.15 -0.04 1.79 2.03 1aquA1 LYS 206 HG2 0.02 0.01 -0.23 -0.04 1.46 1.23 1aquA1 LYS 206 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1aquA1 LYS 206 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.60 1aquA1 LYS 206 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 1aquA1 LYS 206 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1aquA1 LYS 206 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1aquA1 LEU 207 H 0.02 0.43 -0.20 -0.55 8.37 8.07 1aquA1 LEU 207 HA 0.08 0.05 0.42 -0.75 4.35 4.15 1aquA1 LEU 207 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 1aquA1 LEU 207 HB3 0.05 -0.00 -0.09 -0.04 1.64 1.55 1aquA1 LEU 207 HG -0.05 0.02 -0.01 -0.04 1.64 1.55 1aquA1 LEU 207 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.66 1aquA1 LEU 207 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.74 1aquA1 ILE 208 H 0.05 0.50 -0.15 -0.55 8.25 8.10 1aquA1 ILE 208 HA 0.05 0.05 0.30 -0.75 4.18 3.83 1aquA1 ILE 208 HB 0.03 0.08 0.08 -0.04 1.89 2.04 1aquA1 ILE 208 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 1aquA1 ILE 208 HG13 0.04 0.09 -0.00 -0.04 1.21 1.29 1aquA1 ILE 208 HG23 0.02 0.03 -0.51 -0.04 0.93 0.42 1aquA1 ILE 208 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.67 1aquA1 GLU 209 H 0.06 0.42 -0.27 -0.55 8.60 8.27 1aquA1 GLU 209 HA 0.03 0.09 0.53 -0.75 4.29 4.18 1aquA1 GLU 209 HB2 0.07 0.10 0.17 -0.04 2.09 2.39 1aquA1 GLU 209 HB3 0.06 -0.04 0.03 -0.04 1.99 1.99 1aquA1 GLU 209 HG2 0.03 -0.01 0.07 -0.04 2.34 2.38 1aquA1 GLU 209 HG3 0.03 0.08 0.09 -0.04 2.34 2.50 1aquA1 PHE 210 H 0.21 0.45 -0.10 -0.55 8.34 8.35 1aquA1 PHE 210 HA 0.02 0.03 0.46 -0.75 4.62 4.37 1aquA1 PHE 210 HB2 0.03 -0.03 0.12 -0.04 3.15 3.23 1aquA1 PHE 210 HB3 0.02 0.05 0.15 -0.04 3.06 3.24 1aquA1 PHE 210 HD2 0.03 -0.00 -0.06 -0.04 7.28 7.21 1aquA1 PHE 210 HE2 0.04 0.05 -0.10 -0.04 7.38 7.33 1aquA1 PHE 210 HZ 0.05 0.12 0.02 -0.04 7.32 7.47 1aquA1 LEU 211 H 0.11 0.37 -0.39 -0.55 8.37 7.91 1aquA1 LEU 211 HA -0.17 0.12 0.56 -0.75 4.35 4.10 1aquA1 LEU 211 HB2 0.04 0.03 0.01 -0.04 1.64 1.68 1aquA1 LEU 211 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.64 1aquA1 LEU 211 HG 0.29 0.03 -0.05 -0.04 1.64 1.87 1aquA1 LEU 211 HD13 0.23 -0.03 -0.09 -0.04 0.93 1.00 1aquA1 LEU 211 HD23 0.20 0.00 -0.09 -0.04 0.89 0.96 1aquA1 GLU 212 H -0.05 0.34 -0.77 -0.55 8.60 7.57 1aquA1 GLU 212 HA -0.04 0.05 0.34 -0.75 4.29 3.88 1aquA1 GLU 212 HB2 -0.10 0.17 -0.00 -0.04 2.09 2.12 1aquA1 GLU 212 HB3 -0.06 -0.12 0.18 -0.04 1.99 1.95 1aquA1 GLU 212 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 1aquA1 GLU 212 HG3 -0.15 0.14 -0.19 -0.04 2.34 2.10 1aquA1 ARG 213 H -0.01 0.45 0.10 -0.55 8.46 8.45 1aquA1 ARG 213 HA -0.04 0.13 0.79 -0.75 4.34 4.47 1aquA1 ARG 213 HB2 -0.03 0.10 -0.16 -0.04 1.90 1.78 1aquA1 ARG 213 HB3 -0.02 -0.09 -0.09 -0.04 1.80 1.56 1aquA1 ARG 213 HG2 -0.04 -0.13 0.08 -0.04 1.67 1.54 1aquA1 ARG 213 HG3 -0.07 0.18 -0.01 -0.04 1.67 1.73 1aquA1 ARG 213 HD2 -0.04 -0.09 -0.09 -0.04 3.22 2.96 1aquA1 ARG 213 HD3 -0.07 0.03 0.00 -0.04 3.22 3.14 1aquA1 LYS 214 H -0.02 0.15 0.11 -0.55 8.42 8.11 1aquA1 LYS 214 HA -0.00 0.23 0.70 -0.75 4.32 4.49 1aquA1 LYS 214 HB2 -0.01 -0.00 0.17 -0.04 1.87 1.99 1aquA1 LYS 214 HB3 -0.00 -0.08 -0.03 -0.04 1.79 1.63 1aquA1 LYS 214 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 1aquA1 LYS 214 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.40 1aquA1 LYS 214 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1aquA1 LYS 214 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1aquA1 LYS 214 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1aquA1 LYS 214 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 1aquA1 PRO 215 HA 0.01 0.12 0.55 -0.51 4.44 4.61 1aquA1 PRO 215 HB2 0.02 -0.04 0.20 -0.04 2.28 2.41 1aquA1 PRO 215 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1aquA1 PRO 215 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1aquA1 PRO 215 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1aquA1 PRO 215 HD2 0.01 0.03 0.12 -0.04 3.68 3.80 1aquA1 PRO 215 HD3 0.01 0.40 0.26 -0.04 3.65 4.28 1aquA1 SER 216 H 0.01 0.45 -0.11 -0.55 8.46 8.26 1aquA1 SER 216 HA 0.01 0.10 0.40 -0.75 4.49 4.24 1aquA1 SER 216 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1aquA1 SER 216 HB3 0.00 0.15 0.08 -0.04 3.93 4.13 1aquA1 ALA 217 H 0.01 0.17 0.17 -0.55 8.40 8.21 1aquA1 ALA 217 HA 0.02 0.13 0.40 -0.75 4.34 4.13 1aquA1 ALA 217 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1aquA1 GLU 218 H 0.01 0.08 -0.12 -0.55 8.60 8.02 1aquA1 GLU 218 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1aquA1 GLU 218 HB2 0.01 -0.00 0.08 -0.04 2.09 2.13 1aquA1 GLU 218 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 1aquA1 GLU 218 HG2 0.00 0.04 -0.20 -0.04 2.34 2.14 1aquA1 GLU 218 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1aquA1 LEU 219 H 0.01 0.05 -0.29 -0.55 8.37 7.60 1aquA1 LEU 219 HA 0.01 0.10 0.34 -0.75 4.35 4.05 1aquA1 LEU 219 HB2 0.00 0.04 0.04 -0.04 1.64 1.69 1aquA1 LEU 219 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 1aquA1 LEU 219 HG 0.02 -0.02 -0.35 -0.04 1.64 1.25 1aquA1 LEU 219 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1aquA1 LEU 219 HD23 0.01 0.05 -0.02 -0.04 0.89 0.88 1aquA1 VAL 220 H 0.02 0.54 -0.14 -0.55 8.24 8.11 1aquA1 VAL 220 HA 0.03 0.03 0.29 -0.75 4.13 3.74 1aquA1 VAL 220 HB 0.02 0.06 0.06 -0.04 2.12 2.22 1aquA1 VAL 220 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1aquA1 VAL 220 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 1aquA1 ASP 221 H 0.03 0.45 -0.34 -0.55 8.40 7.99 1aquA1 ASP 221 HA 0.04 -0.02 0.39 -0.75 4.63 4.28 1aquA1 ASP 221 HB2 0.02 0.16 0.13 -0.04 2.71 2.98 1aquA1 ASP 221 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.63 1aquA1 ARG 222 H 0.03 0.45 -0.21 -0.55 8.46 8.17 1aquA1 ARG 222 HA 0.04 0.02 0.46 -0.75 4.34 4.10 1aquA1 ARG 222 HB2 0.02 0.14 0.19 -0.04 1.90 2.20 1aquA1 ARG 222 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 1aquA1 ARG 222 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1aquA1 ARG 222 HG3 0.01 0.11 0.07 -0.04 1.67 1.82 1aquA1 ARG 222 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.10 1aquA1 ARG 222 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1aquA1 ILE 223 H 0.05 0.50 -0.16 -0.55 8.25 8.09 1aquA1 ILE 223 HA 0.12 0.04 0.36 -0.75 4.18 3.95 1aquA1 ILE 223 HB 0.06 0.10 0.10 -0.04 1.89 2.11 1aquA1 ILE 223 HG12 0.08 -0.00 -0.05 -0.04 1.49 1.47 1aquA1 ILE 223 HG13 0.05 -0.00 -0.03 -0.04 1.21 1.18 1aquA1 ILE 223 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 1aquA1 ILE 223 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 1aquA1 ILE 224 H 0.08 0.54 -0.10 -0.55 8.25 8.22 1aquA1 ILE 224 HA 0.13 0.01 0.30 -0.75 4.18 3.86 1aquA1 ILE 224 HB 0.06 0.11 0.10 -0.04 1.89 2.12 1aquA1 ILE 224 HG12 0.08 -0.08 -0.07 -0.04 1.49 1.39 1aquA1 ILE 224 HG13 0.06 0.16 0.03 -0.04 1.21 1.43 1aquA1 ILE 224 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 1aquA1 ILE 224 HD13 0.05 -0.04 -0.08 -0.04 0.88 0.77 1aquA1 GLN 225 H 0.08 0.43 -0.32 -0.55 8.47 8.12 1aquA1 GLN 225 HA 0.06 0.01 0.50 -0.75 4.36 4.18 1aquA1 GLN 225 HB2 0.05 -0.05 0.08 -0.04 2.15 2.19 1aquA1 GLN 225 HB3 0.07 0.16 0.14 -0.04 2.02 2.35 1aquA1 GLN 225 HG2 0.06 0.01 -0.05 -0.04 2.40 2.37 1aquA1 GLN 225 HG3 0.07 0.01 -0.34 -0.04 2.39 2.09 1aquA1 GLN 225 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1aquA1 GLN 225 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 1aquA1 HIS 226 H 0.18 0.43 -0.14 -0.55 8.41 8.33 1aquA1 HIS 226 HA 0.03 0.04 0.52 -0.75 4.63 4.46 1aquA1 HIS 226 HB2 0.04 0.04 0.10 -0.04 3.26 3.41 1aquA1 HIS 226 HB3 0.06 0.07 0.09 -0.04 3.20 3.37 1aquA1 HIS 226 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1aquA1 HIS 226 HE1 0.04 0.00 -0.05 -0.04 7.75 7.70 1aquA1 THR 227 H 0.14 0.44 -0.25 -0.55 8.28 8.06 1aquA1 THR 227 HA -0.03 0.21 0.91 -0.75 4.39 4.72 1aquA1 THR 227 HB 0.46 -0.08 0.12 -0.04 4.32 4.78 1aquA1 THR 227 HG23 0.21 -0.01 -0.17 -0.04 1.22 1.21 1aquA1 SER 228 H 0.01 0.24 -0.36 -0.55 8.46 7.79 1aquA1 SER 228 HA -0.03 0.11 0.50 -0.75 4.49 4.31 1aquA1 SER 228 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 1aquA1 SER 228 HB3 0.03 0.24 0.14 -0.04 3.93 4.29 1aquA1 PHE 229 H -0.05 0.17 0.16 -0.55 8.34 8.06 1aquA1 PHE 229 HA -0.29 0.09 0.33 -0.75 4.62 4.00 1aquA1 PHE 229 HB2 -0.33 0.04 0.11 -0.04 3.15 2.92 1aquA1 PHE 229 HB3 -0.17 -0.02 0.11 -0.04 3.06 2.94 1aquA1 PHE 229 HD2 -0.14 -0.04 -0.17 -0.04 7.28 6.88 1aquA1 PHE 229 HE2 -0.05 -0.07 -0.26 -0.04 7.38 6.96 1aquA1 PHE 229 HZ -0.04 0.21 -0.76 -0.04 7.32 6.68 1aquA1 GLN 230 H 0.05 0.06 -0.16 -0.55 8.47 7.86 1aquA1 GLN 230 HA -0.09 0.12 0.33 -0.75 4.36 3.96 1aquA1 GLN 230 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 1aquA1 GLN 230 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.97 1aquA1 GLN 230 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.32 1aquA1 GLN 230 HG3 0.02 0.02 0.01 -0.04 2.39 2.41 1aquA1 GLN 230 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1aquA1 GLN 230 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 1aquA1 GLU 231 H -0.08 0.06 -0.31 -0.55 8.60 7.72 1aquA1 GLU 231 HA -0.08 0.06 0.41 -0.75 4.29 3.92 1aquA1 GLU 231 HB2 -0.10 -0.02 0.03 -0.04 2.09 1.96 1aquA1 GLU 231 HB3 -0.17 0.13 -0.02 -0.04 1.99 1.89 1aquA1 GLU 231 HG2 -0.02 -0.11 0.05 -0.04 2.34 2.22 1aquA1 GLU 231 HG3 -0.01 0.25 0.14 -0.04 2.34 2.67 1aquA1 MET 232 H -0.19 0.53 -0.13 -0.55 8.47 8.13 1aquA1 MET 232 HA -0.17 -0.00 0.38 -0.75 4.52 3.98 1aquA1 MET 232 HB2 -0.23 0.04 -0.04 -0.04 2.15 1.88 1aquA1 MET 232 HB3 -0.12 -0.08 -0.04 -0.04 2.03 1.75 1aquA1 MET 232 HG2 -0.18 0.01 0.02 -0.04 2.63 2.45 1aquA1 MET 232 HG3 -0.16 0.19 -0.08 -0.04 2.56 2.47 1aquA1 MET 232 HE3 0.04 0.00 -0.12 -0.04 2.10 1.99 1aquA1 LYS 233 H -0.34 0.41 -0.50 -0.55 8.42 7.44 1aquA1 LYS 233 HA -0.24 -0.02 0.45 -0.75 4.32 3.76 1aquA1 LYS 233 HB2 -0.87 0.03 0.04 -0.04 1.87 1.03 1aquA1 LYS 233 HB3 -0.32 0.10 0.04 -0.04 1.79 1.57 1aquA1 LYS 233 HG2 -0.14 -0.02 -0.09 -0.04 1.46 1.17 1aquA1 LYS 233 HG3 -0.18 -0.06 0.10 -0.04 1.46 1.28 1aquA1 LYS 233 HD2 -0.25 0.09 -0.06 -0.04 1.69 1.43 1aquA1 LYS 233 HD3 -0.21 -0.06 -0.08 -0.04 1.68 1.29 1aquA1 LYS 233 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 1aquA1 LYS 233 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1aquA1 ASN 234 H -0.14 0.40 -0.33 -0.55 8.53 7.92 1aquA1 ASN 234 HA -0.07 0.12 0.74 -0.75 4.76 4.80 1aquA1 ASN 234 HB2 -0.07 0.13 0.14 -0.04 2.88 3.03 1aquA1 ASN 234 HB3 -0.05 -0.08 0.12 -0.04 2.79 2.73 1aquA1 ASN 234 HD21 -0.04 -0.07 -0.02 -0.04 7.03 6.86 1aquA1 ASN 234 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 1aquA1 ASN 235 H -0.11 0.23 -0.28 -0.55 8.53 7.83 1aquA1 ASN 235 HA -0.05 0.18 0.69 -0.75 4.76 4.82 1aquA1 ASN 235 HB2 -0.11 0.15 0.02 -0.04 2.88 2.90 1aquA1 ASN 235 HB3 -0.11 -0.02 0.19 -0.04 2.79 2.81 1aquA1 ASN 235 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 1aquA1 ASN 235 HD22 -0.11 0.08 -0.03 -0.04 7.74 7.65 1aquA1 PRO 236 HA -0.05 0.02 0.35 -0.51 4.44 4.25 1aquA1 PRO 236 HB2 -0.05 0.02 -0.06 -0.04 2.28 2.15 1aquA1 PRO 236 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1aquA1 PRO 236 HG2 -0.05 0.02 0.04 -0.04 2.03 2.01 1aquA1 PRO 236 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1aquA1 PRO 236 HD2 -0.04 0.07 0.29 -0.04 3.68 3.96 1aquA1 PRO 236 HD3 -0.04 0.40 0.26 -0.04 3.65 4.23 1aquA1 SER 237 H -0.09 0.15 -0.39 -0.55 8.46 7.58 1aquA1 SER 237 HA -0.21 0.05 0.46 -0.75 4.49 4.04 1aquA1 SER 237 HB2 -0.12 0.08 -0.04 -0.04 3.95 3.82 1aquA1 SER 237 HB3 -0.11 -0.02 -0.00 -0.04 3.93 3.75 1aquA1 THR 238 H -0.13 0.30 -0.15 -0.55 8.28 7.75 1aquA1 THR 238 HA -0.24 0.14 1.05 -0.75 4.39 4.59 1aquA1 THR 238 HB -0.05 -0.05 0.07 -0.04 4.32 4.24 1aquA1 THR 238 HG23 -0.10 -0.00 -0.08 -0.04 1.22 1.00 1aquA1 ASN 239 H -0.09 0.40 0.03 -0.55 8.53 8.32 1aquA1 ASN 239 HA 0.05 0.14 0.67 -0.75 4.76 4.87 1aquA1 ASN 239 HB2 0.03 -0.09 0.18 -0.04 2.88 2.95 1aquA1 ASN 239 HB3 -0.05 0.27 0.07 -0.04 2.79 3.04 1aquA1 ASN 239 HD21 -0.03 -0.08 -0.28 -0.04 7.03 6.60 1aquA1 ASN 239 HD22 -0.05 0.39 -0.23 -0.04 7.74 7.81 1aquA1 TYR 240 H -0.19 0.12 -0.55 -0.55 8.29 7.12 1aquA1 TYR 240 HA 0.02 -0.02 0.21 -0.75 4.56 4.02 1aquA1 TYR 240 HB2 -0.31 0.11 -0.35 -0.04 3.06 2.47 1aquA1 TYR 240 HB3 -0.08 0.03 0.19 -0.04 2.98 3.08 1aquA1 TYR 240 HD2 -0.54 0.06 -0.09 -0.04 7.15 6.54 1aquA1 TYR 240 HE2 -0.17 -0.01 -0.03 -0.04 6.85 6.59 1aquA1 THR 241 H 0.01 0.13 -0.27 -0.55 8.28 7.60 1aquA1 THR 241 HA 0.06 0.19 0.60 -0.75 4.39 4.48 1aquA1 THR 241 HB 0.02 0.00 0.10 -0.04 4.32 4.39 1aquA1 THR 241 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1aquA1 MET 242 H 0.04 0.01 -0.20 -0.55 8.47 7.78 1aquA1 MET 242 HA 0.05 0.14 0.52 -0.75 4.52 4.48 1aquA1 MET 242 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 1aquA1 MET 242 HB3 0.07 0.00 0.11 -0.04 2.03 2.17 1aquA1 MET 242 HG2 -0.07 0.17 -0.01 -0.04 2.63 2.67 1aquA1 MET 242 HG3 -0.16 -0.06 -0.01 -0.04 2.56 2.30 1aquA1 MET 242 HE3 -0.01 -0.01 -0.18 -0.04 2.10 1.86 1aquA1 MET 243 H 0.13 0.21 -0.67 -0.55 8.47 7.59 1aquA1 MET 243 HA 0.03 0.16 0.76 -0.75 4.52 4.72 1aquA1 MET 243 HB2 0.05 -0.10 -0.06 -0.04 2.15 2.00 1aquA1 MET 243 HB3 0.15 0.20 0.09 -0.04 2.03 2.43 1aquA1 MET 243 HG2 0.03 -0.03 -0.05 -0.04 2.63 2.54 1aquA1 MET 243 HG3 -0.00 0.07 -0.16 -0.04 2.56 2.42 1aquA1 MET 243 HE3 -0.79 -0.01 -0.06 -0.04 2.10 1.20 1aquA1 PRO 244 HA 0.02 0.05 0.42 -0.51 4.44 4.42 1aquA1 PRO 244 HB2 -0.01 -0.08 0.07 -0.04 2.28 2.22 1aquA1 PRO 244 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1aquA1 PRO 244 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 1aquA1 PRO 244 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1aquA1 PRO 244 HD2 -0.02 0.07 0.19 -0.04 3.68 3.87 1aquA1 PRO 244 HD3 0.03 0.32 0.19 -0.04 3.65 4.14 1aquA1 GLU 245 H 0.01 0.16 0.20 -0.55 8.60 8.42 1aquA1 GLU 245 HA 0.01 0.44 0.37 -0.75 4.29 4.36 1aquA1 GLU 245 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 1aquA1 GLU 245 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 1aquA1 GLU 245 HG2 -0.00 0.04 -0.16 -0.04 2.34 2.18 1aquA1 GLU 245 HG3 0.00 -0.10 0.14 -0.04 2.34 2.35 1aquA1 GLU 246 H -0.00 0.01 -0.37 -0.55 8.60 7.68 1aquA1 GLU 246 HA -0.02 0.11 0.38 -0.75 4.29 4.01 1aquA1 GLU 246 HB2 -0.01 -0.01 -0.05 -0.04 2.09 1.97 1aquA1 GLU 246 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1aquA1 GLU 246 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 1aquA1 GLU 246 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.24 1aquA1 MET 247 H -0.02 0.34 -0.40 -0.55 8.47 7.85 1aquA1 MET 247 HA -0.06 0.11 0.80 -0.75 4.52 4.61 1aquA1 MET 247 HB2 -0.03 0.14 0.07 -0.04 2.15 2.29 1aquA1 MET 247 HB3 -0.05 -0.04 -0.03 -0.04 2.03 1.87 1aquA1 MET 247 HG2 -0.03 0.02 -0.09 -0.04 2.63 2.49 1aquA1 MET 247 HG3 -0.02 -0.08 -0.09 -0.04 2.56 2.33 1aquA1 MET 247 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 1aquA1 MET 248 H -0.02 0.50 0.04 -0.55 8.47 8.45 1aquA1 MET 248 HA -0.09 0.21 0.80 -0.75 4.52 4.69 1aquA1 MET 248 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 1aquA1 MET 248 HB3 0.02 0.01 -0.06 -0.04 2.03 1.96 1aquA1 MET 248 HG2 -0.08 0.05 -0.18 -0.04 2.63 2.39 1aquA1 MET 248 HG3 -0.02 -0.11 -0.31 -0.04 2.56 2.09 1aquA1 MET 248 HE3 0.06 0.02 -0.03 -0.04 2.10 2.11 1aquA1 ASN 249 H -0.04 0.59 0.16 -0.55 8.53 8.69 1aquA1 ASN 249 HA 0.00 0.03 0.86 -0.75 4.76 4.90 1aquA1 ASN 249 HB2 -0.02 0.18 0.14 -0.04 2.88 3.13 1aquA1 ASN 249 HB3 -0.02 0.14 0.29 -0.04 2.79 3.15 1aquA1 ASN 249 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 1aquA1 ASN 249 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 1aquA1 GLN 250 H 0.03 0.28 0.18 -0.55 8.47 8.42 1aquA1 GLN 250 HA 0.05 0.40 0.29 -0.75 4.36 4.35 1aquA1 GLN 250 HB2 0.05 0.01 0.06 -0.04 2.15 2.22 1aquA1 GLN 250 HB3 0.07 -0.07 0.06 -0.04 2.02 2.04 1aquA1 GLN 250 HG2 0.12 0.08 -0.05 -0.04 2.40 2.51 1aquA1 GLN 250 HG3 0.09 0.15 0.00 -0.04 2.39 2.59 1aquA1 GLN 250 HE21 0.17 0.28 -0.04 -0.04 6.97 7.34 1aquA1 GLN 250 HE22 0.15 0.20 -0.02 -0.04 7.69 7.97 1aquA1 LYS 251 H 0.01 0.04 -0.50 -0.55 8.42 7.41 1aquA1 LYS 251 HA 0.01 0.10 0.46 -0.75 4.32 4.15 1aquA1 LYS 251 HB2 0.01 -0.06 0.03 -0.04 1.87 1.81 1aquA1 LYS 251 HB3 0.01 0.05 -0.10 -0.04 1.79 1.71 1aquA1 LYS 251 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1aquA1 LYS 251 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1aquA1 LYS 251 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1aquA1 LYS 251 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 1aquA1 LYS 251 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1aquA1 LYS 251 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1aquA1 VAL 252 H 0.01 0.24 -0.22 -0.55 8.24 7.72 1aquA1 VAL 252 HA 0.01 0.03 0.48 -0.75 4.13 3.90 1aquA1 VAL 252 HB -0.00 0.23 0.12 -0.04 2.12 2.43 1aquA1 VAL 252 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 1aquA1 VAL 252 HG23 -0.00 -0.03 0.02 -0.04 0.95 0.89 1aquA1 SER 253 H 0.02 0.24 -0.12 -0.55 8.46 8.06 1aquA1 SER 253 HA -0.00 0.11 0.39 -0.75 4.49 4.23 1aquA1 SER 253 HB2 0.09 0.07 -0.23 -0.04 3.95 3.84 1aquA1 SER 253 HB3 0.06 -0.02 -0.09 -0.04 3.93 3.84 1aquA1 PRO 254 HA 0.09 0.04 0.56 -0.51 4.44 4.62 1aquA1 PRO 254 HB2 0.06 0.01 -0.14 -0.04 2.28 2.17 1aquA1 PRO 254 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 1aquA1 PRO 254 HG2 0.01 0.01 -0.08 -0.04 2.03 1.93 1aquA1 PRO 254 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1aquA1 PRO 254 HD2 -0.05 0.03 0.12 -0.04 3.68 3.74 1aquA1 PRO 254 HD3 -0.00 0.21 0.04 -0.04 3.65 3.86 1aquA1 PHE 255 H 0.25 0.19 0.10 -0.55 8.34 8.33 1aquA1 PHE 255 HA 0.09 0.07 0.38 -0.75 4.62 4.40 1aquA1 PHE 255 HB2 0.10 0.08 0.07 -0.04 3.15 3.36 1aquA1 PHE 255 HB3 0.11 0.04 0.04 -0.04 3.06 3.21 1aquA1 PHE 255 HD2 0.05 0.05 -0.15 -0.04 7.28 7.19 1aquA1 PHE 255 HE2 -0.09 -0.06 -0.05 -0.04 7.38 7.14 1aquA1 PHE 255 HZ -0.21 -0.11 -0.03 -0.04 7.32 6.93 1aquA1 MET 256 H 0.19 0.19 -0.09 -0.55 8.47 8.21 1aquA1 MET 256 HA 0.17 -0.01 0.53 -0.75 4.52 4.46 1aquA1 MET 256 HB2 -0.09 0.07 0.16 -0.04 2.15 2.24 1aquA1 MET 256 HB3 -0.49 0.01 -0.03 -0.04 2.03 1.48 1aquA1 MET 256 HG2 0.15 -0.03 -0.08 -0.04 2.63 2.62 1aquA1 MET 256 HG3 -0.17 0.10 -0.20 -0.04 2.56 2.24 1aquA1 MET 256 HE3 0.34 0.01 -0.16 -0.04 2.10 2.24 1aquA1 ARG 257 H 0.09 0.22 -0.08 -0.55 8.46 8.13 1aquA1 ARG 257 HA 0.04 0.18 0.41 -0.75 4.34 4.22 1aquA1 ARG 257 HB2 -0.06 0.21 0.04 -0.04 1.90 2.05 1aquA1 ARG 257 HB3 -0.06 -0.32 0.15 -0.04 1.80 1.53 1aquA1 ARG 257 HG2 -0.18 -0.04 -0.12 -0.04 1.67 1.28 1aquA1 ARG 257 HG3 -0.16 0.12 -0.02 -0.04 1.67 1.56 1aquA1 ARG 257 HD2 -0.85 0.00 -0.04 -0.04 3.22 2.29 1aquA1 ARG 257 HD3 -0.25 0.09 -0.02 -0.04 3.22 2.99 1aquA1 LYS 258 H -0.03 -0.12 0.11 -0.55 8.42 7.82 1aquA1 LYS 258 HA -0.16 0.33 0.87 -0.75 4.32 4.61 1aquA1 LYS 258 HB2 -0.10 -0.10 0.05 -0.04 1.87 1.68 1aquA1 LYS 258 HB3 -0.15 -0.06 -0.10 -0.04 1.79 1.44 1aquA1 LYS 258 HG2 -0.09 0.07 -0.01 -0.04 1.46 1.39 1aquA1 LYS 258 HG3 -0.09 0.08 -0.27 -0.04 1.46 1.14 1aquA1 LYS 258 HD2 -0.05 -0.06 -0.06 -0.04 1.69 1.47 1aquA1 LYS 258 HD3 -0.06 -0.05 -0.07 -0.04 1.68 1.46 1aquA1 LYS 258 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.90 1aquA1 LYS 258 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 1aquA1 GLY 259 H -0.14 -0.03 0.13 -0.55 8.43 7.85 1aquA1 GLY 259 HA2 -0.04 0.00 0.30 -0.51 4.01 3.75 1aquA1 GLY 259 HA3 -0.70 0.12 0.37 -0.51 4.01 3.28 1aquA1 ILE 260 H -0.08 -0.01 -0.08 -0.55 8.25 7.54 1aquA1 ILE 260 HA -0.02 0.31 0.97 -0.75 4.18 4.68 1aquA1 ILE 260 HB -0.05 0.01 0.06 -0.04 1.89 1.88 1aquA1 ILE 260 HG12 -0.09 -0.06 -0.16 -0.04 1.49 1.14 1aquA1 ILE 260 HG13 -0.03 -0.18 -0.46 -0.04 1.21 0.50 1aquA1 ILE 260 HG23 -0.17 0.06 -0.28 -0.04 0.93 0.50 1aquA1 ILE 260 HD13 -0.07 0.04 -0.18 -0.04 0.88 0.64 1aquA1 ILE 261 H 0.04 0.28 0.15 -0.55 8.25 8.17 1aquA1 ILE 261 HA 0.16 0.07 0.83 -0.75 4.18 4.48 1aquA1 ILE 261 HB 0.08 0.07 0.14 -0.04 1.89 2.14 1aquA1 ILE 261 HG12 0.30 -0.04 -0.05 -0.04 1.49 1.65 1aquA1 ILE 261 HG13 0.16 0.03 -0.08 -0.04 1.21 1.28 1aquA1 ILE 261 HG23 0.14 -0.00 -0.04 -0.04 0.93 0.98 1aquA1 ILE 261 HD13 0.12 0.02 0.03 -0.04 0.88 1.01 1aquA1 GLY 262 H 0.13 0.06 0.15 -0.55 8.43 8.23 1aquA1 GLY 262 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.77 1aquA1 GLY 262 HA3 -0.13 0.31 0.68 -0.51 4.01 4.36 1aquA1 ASP 263 H 0.02 0.15 -0.09 -0.55 8.40 7.93 1aquA1 ASP 263 HA -0.06 0.19 0.39 -0.75 4.63 4.39 1aquA1 ASP 263 HB2 -0.00 0.00 -0.00 -0.04 2.71 2.67 1aquA1 ASP 263 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 1aquA1 TRP 264 H 0.15 -0.03 -0.44 -0.55 7.97 7.11 1aquA1 TRP 264 HA 0.17 0.11 0.34 -0.75 4.62 4.49 1aquA1 TRP 264 HB2 -0.16 0.05 0.01 -0.04 3.23 3.08 1aquA1 TRP 264 HB3 -0.08 -0.06 -0.20 -0.04 3.23 2.85 1aquA1 TRP 264 HD1 -0.10 -0.15 -0.02 -0.04 7.22 6.90 1aquA1 TRP 264 HE1 -0.10 0.07 0.00 -0.04 10.20 10.13 1aquA1 TRP 264 HE3 -0.16 -0.06 -0.29 -0.04 7.59 7.04 1aquA1 TRP 264 HZ2 -0.10 0.06 -0.01 -0.04 7.44 7.35 1aquA1 TRP 264 HZ3 -0.09 0.05 -0.06 -0.04 7.13 6.98 1aquA1 TRP 264 HH2 -0.09 0.04 -0.03 -0.04 7.19 7.07 1aquA1 LYS 265 H -0.82 0.38 -0.39 -0.55 8.42 7.03 1aquA1 LYS 265 HA -0.68 0.07 0.40 -0.75 4.32 3.35 1aquA1 LYS 265 HB2 -0.54 0.13 0.06 -0.04 1.87 1.47 1aquA1 LYS 265 HB3 -0.50 0.02 0.06 -0.04 1.79 1.33 1aquA1 LYS 265 HG2 -1.78 -0.02 0.03 -0.04 1.46 -0.35 1aquA1 LYS 265 HG3 -2.02 -0.11 0.06 -0.04 1.46 -0.65 1aquA1 LYS 265 HD2 -0.44 0.07 0.05 -0.04 1.69 1.32 1aquA1 LYS 265 HD3 -0.43 0.01 0.02 -0.04 1.68 1.24 1aquA1 LYS 265 HE2 -0.52 -0.07 0.03 -0.04 2.99 2.39 1aquA1 LYS 265 HE3 -0.29 -0.00 0.05 -0.04 2.99 2.70 1aquA1 ASN 266 H -0.09 0.40 -0.42 -0.55 8.53 7.87 1aquA1 ASN 266 HA -0.19 0.19 0.78 -0.75 4.76 4.79 1aquA1 ASN 266 HB2 -0.18 0.07 0.05 -0.04 2.88 2.78 1aquA1 ASN 266 HB3 -0.29 0.01 0.14 -0.04 2.79 2.60 1aquA1 ASN 266 HD21 -0.12 0.00 -0.06 -0.04 7.03 6.82 1aquA1 ASN 266 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.64 1aquA1 HIS 267 H 0.08 0.23 -0.27 -0.55 8.41 7.90 1aquA1 HIS 267 HA -0.27 0.22 0.91 -0.75 4.63 4.74 1aquA1 HIS 267 HB2 -0.45 -0.05 0.03 -0.04 3.26 2.76 1aquA1 HIS 267 HB3 -1.56 -0.07 -0.01 -0.04 3.20 1.52 1aquA1 HIS 267 HD2 -0.49 -0.04 -0.00 -0.04 6.97 6.39 1aquA1 HIS 267 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 1aquA1 PHE 268 H 0.43 0.48 0.18 -0.55 8.34 8.88 1aquA1 PHE 268 HA 0.22 0.09 0.63 -0.75 4.62 4.81 1aquA1 PHE 268 HB2 0.41 0.12 0.17 -0.04 3.15 3.81 1aquA1 PHE 268 HB3 0.17 0.01 -0.02 -0.04 3.06 3.19 1aquA1 PHE 268 HD2 0.12 0.01 -0.04 -0.04 7.28 7.32 1aquA1 PHE 268 HE2 -0.28 0.07 -0.01 -0.04 7.38 7.12 1aquA1 PHE 268 HZ -0.95 0.01 0.00 -0.04 7.32 6.34 1aquA1 PRO 269 HA 0.08 0.18 0.51 -0.51 4.44 4.70 1aquA1 PRO 269 HB2 0.07 -0.20 0.04 -0.04 2.28 2.15 1aquA1 PRO 269 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 1aquA1 PRO 269 HG2 0.04 -0.01 0.10 -0.04 2.03 2.13 1aquA1 PRO 269 HG3 0.04 0.16 0.09 -0.04 2.03 2.27 1aquA1 PRO 269 HD2 0.10 -0.06 0.22 -0.04 3.68 3.91 1aquA1 PRO 269 HD3 0.08 0.40 0.36 -0.04 3.65 4.45 1aquA1 GLU 270 H 0.07 0.19 0.16 -0.55 8.60 8.48 1aquA1 GLU 270 HA 0.12 0.13 0.37 -0.75 4.29 4.16 1aquA1 GLU 270 HB2 0.05 -0.04 0.14 -0.04 2.09 2.20 1aquA1 GLU 270 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 1aquA1 GLU 270 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 1aquA1 GLU 270 HG3 0.08 0.05 0.07 -0.04 2.34 2.50 1aquA1 ALA 271 H 0.06 0.11 -0.06 -0.55 8.40 7.97 1aquA1 ALA 271 HA 0.05 0.11 0.41 -0.75 4.34 4.15 1aquA1 ALA 271 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1aquA1 LEU 272 H 0.10 0.09 -0.31 -0.55 8.37 7.70 1aquA1 LEU 272 HA 0.10 0.07 0.41 -0.75 4.35 4.18 1aquA1 LEU 272 HB2 0.07 -0.03 0.08 -0.04 1.64 1.73 1aquA1 LEU 272 HB3 0.20 0.13 0.07 -0.04 1.64 2.00 1aquA1 LEU 272 HG 0.23 -0.02 -0.16 -0.04 1.64 1.65 1aquA1 LEU 272 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1aquA1 LEU 272 HD23 -0.23 -0.00 0.01 -0.04 0.89 0.63 1aquA1 ARG 273 H 0.20 0.53 -0.19 -0.55 8.46 8.44 1aquA1 ARG 273 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 1aquA1 ARG 273 HB2 0.14 0.06 0.02 -0.04 1.90 2.08 1aquA1 ARG 273 HB3 0.08 0.12 0.09 -0.04 1.80 2.06 1aquA1 ARG 273 HG2 -0.33 -0.10 -0.02 -0.04 1.67 1.18 1aquA1 ARG 273 HG3 -0.55 -0.04 -0.02 -0.04 1.67 1.02 1aquA1 ARG 273 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1aquA1 ARG 273 HD3 0.10 0.04 -0.05 -0.04 3.22 3.28 1aquA1 GLU 274 H 0.06 0.51 -0.19 -0.55 8.60 8.43 1aquA1 GLU 274 HA 0.01 0.02 0.43 -0.75 4.29 4.00 1aquA1 GLU 274 HB2 0.04 0.08 0.14 -0.04 2.09 2.30 1aquA1 GLU 274 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 1aquA1 GLU 274 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 1aquA1 GLU 274 HG3 0.01 -0.03 0.05 -0.04 2.34 2.34 1aquA1 ARG 275 H 0.07 0.41 -0.12 -0.55 8.46 8.27 1aquA1 ARG 275 HA 0.05 0.04 0.43 -0.75 4.34 4.10 1aquA1 ARG 275 HB2 0.07 0.10 0.19 -0.04 1.90 2.23 1aquA1 ARG 275 HB3 0.06 -0.00 -0.04 -0.04 1.80 1.78 1aquA1 ARG 275 HG2 0.03 -0.00 0.05 -0.04 1.67 1.70 1aquA1 ARG 275 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 1aquA1 ARG 275 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1aquA1 ARG 275 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 1aquA1 PHE 276 H 0.22 0.57 -0.13 -0.55 8.34 8.45 1aquA1 PHE 276 HA 0.05 0.05 0.45 -0.75 4.62 4.41 1aquA1 PHE 276 HB2 0.12 0.07 0.09 -0.04 3.15 3.39 1aquA1 PHE 276 HB3 -0.12 0.05 0.16 -0.04 3.06 3.10 1aquA1 PHE 276 HD2 -0.09 0.04 -0.12 -0.04 7.28 7.07 1aquA1 PHE 276 HE2 -0.11 -0.04 -0.08 -0.04 7.38 7.11 1aquA1 PHE 276 HZ -0.17 -0.00 -0.17 -0.04 7.32 6.94 1aquA1 ASP 277 H 0.09 0.68 -0.01 -0.55 8.40 8.61 1aquA1 ASP 277 HA -0.01 -0.05 0.41 -0.75 4.63 4.23 1aquA1 ASP 277 HB2 -0.05 0.17 0.18 -0.04 2.71 2.97 1aquA1 ASP 277 HB3 -0.07 -0.01 0.03 -0.04 2.70 2.60 1aquA1 GLU 278 H 0.03 0.49 -0.28 -0.55 8.60 8.30 1aquA1 GLU 278 HA 0.01 0.03 0.47 -0.75 4.29 4.04 1aquA1 GLU 278 HB2 0.02 0.22 0.17 -0.04 2.09 2.46 1aquA1 GLU 278 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1aquA1 GLU 278 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1aquA1 GLU 278 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1aquA1 HIS 279 H 0.07 0.53 -0.10 -0.55 8.41 8.37 1aquA1 HIS 279 HA -0.11 0.01 0.45 -0.75 4.63 4.22 1aquA1 HIS 279 HB2 -0.11 0.02 0.16 -0.04 3.26 3.30 1aquA1 HIS 279 HB3 -0.22 0.11 0.26 -0.04 3.20 3.31 1aquA1 HIS 279 HD2 -0.14 -0.01 0.03 -0.04 6.97 6.81 1aquA1 HIS 279 HE1 -0.79 0.01 0.08 -0.04 7.75 7.00 1aquA1 TYR 280 H 0.02 0.59 -0.13 -0.55 8.29 8.22 1aquA1 TYR 280 HA -0.17 -0.03 0.41 -0.75 4.56 4.02 1aquA1 TYR 280 HB2 -0.20 0.00 0.09 -0.04 3.06 2.91 1aquA1 TYR 280 HB3 -0.09 0.17 0.16 -0.04 2.98 3.19 1aquA1 TYR 280 HD2 -0.02 0.04 -0.15 -0.04 7.15 6.97 1aquA1 TYR 280 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.69 1aquA1 LYS 281 H 0.08 0.48 -0.20 -0.55 8.42 8.23 1aquA1 LYS 281 HA 0.09 0.01 0.34 -0.75 4.32 4.00 1aquA1 LYS 281 HB2 0.03 0.14 0.22 -0.04 1.87 2.22 1aquA1 LYS 281 HB3 -0.01 0.04 0.05 -0.04 1.79 1.84 1aquA1 LYS 281 HG2 0.05 -0.02 0.06 -0.04 1.46 1.51 1aquA1 LYS 281 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1aquA1 LYS 281 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1aquA1 LYS 281 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 1aquA1 LYS 281 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1aquA1 LYS 281 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1aquA1 GLN 282 H -0.12 0.37 -0.17 -0.55 8.47 8.00 1aquA1 GLN 282 HA -0.09 0.04 0.50 -0.75 4.36 4.05 1aquA1 GLN 282 HB2 -0.21 0.11 0.15 -0.04 2.15 2.16 1aquA1 GLN 282 HB3 -0.14 -0.03 0.05 -0.04 2.02 1.86 1aquA1 GLN 282 HG2 -0.06 0.11 0.06 -0.04 2.40 2.46 1aquA1 GLN 282 HG3 -0.06 -0.04 0.03 -0.04 2.39 2.28 1aquA1 GLN 282 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 1aquA1 GLN 282 HE22 -0.05 0.00 0.05 -0.04 7.69 7.65 1aquA1 GLN 283 H -0.34 0.39 -0.20 -0.55 8.47 7.78 1aquA1 GLN 283 HA -0.24 0.08 0.59 -0.75 4.36 4.04 1aquA1 GLN 283 HB2 -0.50 0.07 0.20 -0.04 2.15 1.88 1aquA1 GLN 283 HB3 -0.30 -0.12 0.03 -0.04 2.02 1.60 1aquA1 GLN 283 HG2 -1.04 0.17 0.07 -0.04 2.40 1.56 1aquA1 GLN 283 HG3 -1.47 -0.09 0.03 -0.04 2.39 0.82 1aquA1 GLN 283 HE21 -0.20 -0.01 -0.00 -0.04 6.97 6.72 1aquA1 GLN 283 HE22 -0.42 0.01 -0.05 -0.04 7.69 7.18 1aquA1 MET 284 H -0.22 0.62 -0.00 -0.55 8.47 8.33 1aquA1 MET 284 HA -0.07 0.17 0.94 -0.75 4.52 4.81 1aquA1 MET 284 HB2 -0.19 0.05 0.05 -0.04 2.15 2.01 1aquA1 MET 284 HB3 -0.06 -0.04 0.16 -0.04 2.03 2.05 1aquA1 MET 284 HG2 -0.43 0.04 -0.02 -0.04 2.63 2.19 1aquA1 MET 284 HG3 -1.03 -0.10 -0.00 -0.04 2.56 1.40 1aquA1 MET 284 HE3 0.10 -0.02 -0.02 -0.04 2.10 2.12 1aquA1 LYS 285 H -0.07 0.23 -0.30 -0.55 8.42 7.74 1aquA1 LYS 285 HA 0.00 0.03 0.39 -0.75 4.32 3.99 1aquA1 LYS 285 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.72 1aquA1 LYS 285 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1aquA1 LYS 285 HG2 -0.05 -0.08 0.12 -0.04 1.46 1.41 1aquA1 LYS 285 HG3 -0.07 0.02 -0.04 -0.04 1.46 1.34 1aquA1 LYS 285 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 1aquA1 LYS 285 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.54 1aquA1 LYS 285 HE2 -0.07 0.30 0.16 -0.04 2.99 3.34 1aquA1 LYS 285 HE3 -0.04 -0.07 0.05 -0.04 2.99 2.89 1aquA1 ASP 286 H -0.01 0.10 -0.21 -0.55 8.40 7.73 1aquA1 ASP 286 HA 0.02 0.24 0.84 -0.75 4.63 4.97 1aquA1 ASP 286 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 1aquA1 ASP 286 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 1aquA1 CYS 287 H 0.01 0.46 -0.33 -0.55 8.50 8.09 1aquA1 CYS 287 HA 0.07 0.10 0.78 -0.75 4.58 4.77 1aquA1 CYS 287 HB2 0.00 -0.01 0.05 -0.04 2.97 2.97 1aquA1 CYS 287 HB3 -0.02 0.10 0.15 -0.04 2.97 3.16 1aquA1 THR 288 H 0.17 0.16 0.12 -0.55 8.28 8.18 1aquA1 THR 288 HA 0.02 0.20 0.50 -0.75 4.39 4.36 1aquA1 THR 288 HB 0.18 -0.01 0.11 -0.04 4.32 4.56 1aquA1 THR 288 HG23 0.13 0.02 -0.02 -0.04 1.22 1.30 1aquA1 VAL 289 H -0.66 -0.01 -0.40 -0.55 8.24 6.62 1aquA1 VAL 289 HA -1.79 0.04 0.28 -0.75 4.13 1.90 1aquA1 VAL 289 HB -0.26 -0.00 -0.05 -0.04 2.12 1.77 1aquA1 VAL 289 HG13 -0.51 -0.02 -0.25 -0.04 0.97 0.15 1aquA1 VAL 289 HG23 -1.42 0.00 -0.05 -0.04 0.95 -0.56 1aquA1 LYS 290 H -0.33 0.12 0.08 -0.55 8.42 7.74 1aquA1 LYS 290 HA -0.08 0.24 0.94 -0.75 4.32 4.67 1aquA1 LYS 290 HB2 -0.05 0.10 0.07 -0.04 1.87 1.94 1aquA1 LYS 290 HB3 -0.13 -0.06 0.19 -0.04 1.79 1.75 1aquA1 LYS 290 HG2 -0.13 0.04 -0.22 -0.04 1.46 1.12 1aquA1 LYS 290 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 1aquA1 LYS 290 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1aquA1 LYS 290 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.55 1aquA1 LYS 290 HE2 -0.05 -0.06 -0.05 -0.04 2.99 2.79 1aquA1 LYS 290 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1aquA1 PHE 291 H 0.19 0.25 -0.01 -0.55 8.34 8.21 1aquA1 PHE 291 HA -0.41 -0.00 0.44 -0.75 4.62 3.89 1aquA1 PHE 291 HB2 0.05 0.07 0.02 -0.04 3.15 3.26 1aquA1 PHE 291 HB3 0.05 -0.02 -0.02 -0.04 3.06 3.04 1aquA1 PHE 291 HD2 0.26 0.03 -0.08 -0.04 7.28 7.46 1aquA1 PHE 291 HE2 0.41 -0.00 -0.24 -0.04 7.38 7.50 1aquA1 PHE 291 HZ 0.49 0.03 -0.09 -0.04 7.32 7.70 1aquA1 ARG 292 H 0.00 -0.04 0.09 -0.55 8.46 7.97 1aquA1 ARG 292 HA -0.05 0.16 0.53 -0.75 4.34 4.23 1aquA1 ARG 292 HB2 -0.07 0.01 0.01 -0.04 1.90 1.81 1aquA1 ARG 292 HB3 0.05 -0.15 0.03 -0.04 1.80 1.68 1aquA1 ARG 292 HG2 0.03 0.27 -0.29 -0.04 1.67 1.65 1aquA1 ARG 292 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1aquA1 ARG 292 HD2 0.05 -0.10 -0.14 -0.04 3.22 2.99 1aquA1 ARG 292 HD3 0.03 0.05 -0.04 -0.04 3.22 3.23 1aquA1 MET 293 H 0.01 0.14 0.13 -0.55 8.47 8.21 1aquA1 MET 293 HA 0.03 0.05 0.42 -0.75 4.52 4.26 1aquA1 MET 293 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1aquA1 MET 293 HB3 0.02 -0.00 0.12 -0.04 2.03 2.13 1aquA1 MET 293 HG2 0.03 -0.05 -0.31 -0.04 2.63 2.26 1aquA1 MET 293 HG3 0.02 -0.00 0.02 -0.04 2.56 2.55 1aquA1 MET 293 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1aquA1 GLU 294 H 0.04 0.22 0.08 -0.55 8.60 8.41 1aquA1 GLU 294 HA 0.05 0.24 0.50 -0.75 4.29 4.32 1aquA1 GLU 294 HB2 0.11 -0.07 0.03 -0.04 2.09 2.13 1aquA1 GLU 294 HB3 0.08 0.02 0.03 -0.04 1.99 2.08 1aquA1 GLU 294 HG2 0.08 0.23 -0.75 -0.04 2.34 1.85 1aquA1 GLU 294 HG3 0.12 -0.15 -0.09 -0.04 2.34 2.17