============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 11 0.900 54.198 6.629 105.590 -99.200 -91.000 HIS 20 0.900 63.144 19.099 86.650 -99.200 -91.000 PHE 36 1.000 47.865 11.322 99.736 -99.200 -91.000 PHE 41 1.000 66.612 22.873 98.983 -99.200 -91.000 TYR 55 0.840 66.532 15.762 113.371 -99.200 -91.000 TRP 72 1.040 53.106 26.811 109.396 -99.200 -91.000 TRP6 72 1.020 53.777 29.016 109.943 -99.200 -91.000 TYR 80 0.840 66.625 29.416 119.875 -99.200 -91.000 TRP 81 1.040 69.805 29.084 115.405 -99.200 -91.000 TRP6 81 1.020 71.542 27.673 116.129 -99.200 -91.000 TRP 99 1.040 45.789 24.356 105.569 -99.200 -91.000 TRP6 99 1.020 43.804 25.569 106.104 -99.200 -91.000 HIS 111 0.900 37.907 25.469 95.010 -99.200 -91.000 PHE 114 1.000 42.388 27.358 101.049 -99.200 -91.000 TYR 125 0.840 54.732 32.074 84.388 -99.200 -91.000 HIS 127 0.900 58.065 27.864 82.349 -99.200 -91.000 TYR 137 0.840 60.986 35.331 66.391 -99.200 -91.000 PHE 143 1.000 54.953 27.319 75.296 -99.200 -91.000 TYR 148 0.840 49.435 27.525 77.715 -99.200 -91.000 HIS 150 0.900 48.802 36.006 80.837 -99.200 -91.000 PHE 157 1.000 68.033 26.927 77.214 -99.200 -91.000 TYR 162 0.840 70.257 39.688 80.944 -99.200 -91.000 PHE 170 1.000 61.030 42.115 77.483 -99.200 -91.000 TYR 177 0.840 55.292 36.238 67.814 -99.200 -91.000 PHE 181 1.000 53.871 36.485 73.394 -99.200 -91.000 HIS 182 0.900 49.791 41.115 79.474 -99.200 -91.000 HIS 185 0.900 64.243 38.538 80.569 -99.200 -91.000 HIS 188 0.900 66.954 33.433 86.139 -99.200 -91.000 PHE 192 1.000 78.043 44.512 89.421 -99.200 -91.000 PHE 199 1.000 66.449 44.829 81.402 -99.200 -91.000 TYR 206 0.840 61.035 47.332 73.910 -99.200 -91.000 TYR 209 0.840 51.342 39.365 83.849 -99.200 -91.000 PHE 210 1.000 56.009 38.373 86.752 -99.200 -91.000 TRP 222 1.040 70.891 49.838 95.405 -99.200 -91.000 TRP6 222 1.020 71.951 51.681 94.310 -99.200 -91.000 PHE 240 1.000 61.782 37.519 98.909 -99.200 -91.000 TRP 246 1.040 56.394 38.109 103.422 -99.200 -91.000 TRP6 246 1.020 57.021 35.844 103.751 -99.200 -91.000 PHE 257 1.000 52.187 40.839 88.556 -99.200 -91.000 HIS 261 0.900 59.489 28.358 94.218 -99.200 -91.000 HIS 276 0.900 43.359 36.541 103.889 -99.200 -91.000 PHE 281 1.000 50.522 47.065 103.091 -99.200 -91.000 TRP 287 1.040 50.866 31.558 95.557 -99.200 -91.000 TRP6 287 1.020 51.810 32.813 97.326 -99.200 -91.000 HIS 288 0.900 58.907 31.212 90.221 -99.200 -91.000 HIS 303 0.900 41.767 23.047 95.494 -99.200 -91.000 HIS 307 0.900 39.691 31.728 99.345 -99.200 -91.000 HIS 309 0.900 39.957 40.860 95.295 -99.200 -91.000 HIS 316 0.900 52.627 24.124 81.079 -99.200 -91.000 TYR 319 0.840 52.248 18.324 86.149 -99.200 -91.000 HIS 324 0.900 49.600 13.924 83.336 -99.200 -91.000 PHE 327 1.000 52.982 12.699 92.194 -99.200 -91.000 TYR 337 0.840 41.672 31.614 81.489 -99.200 -91.000 TYR 339 0.840 38.580 25.930 84.078 -99.200 -91.000 PHE 358 1.000 58.308 5.734 86.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfhA1 SER 2 HA -0.00 -0.08 0.14 -0.75 4.49 3.79 3dfhA1 SER 2 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 3dfhA1 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 3dfhA1 LEU 3 H -0.01 0.16 0.00 -0.55 8.37 7.98 3dfhA1 LEU 3 HA -0.01 0.17 0.95 -0.75 4.35 4.71 3dfhA1 LEU 3 HB2 -0.01 0.09 -0.13 -0.04 1.64 1.54 3dfhA1 LEU 3 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 3dfhA1 LEU 3 HG -0.02 0.11 -0.28 -0.04 1.64 1.41 3dfhA1 LEU 3 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3dfhA1 LEU 3 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 3dfhA1 LYS 4 H -0.01 0.16 0.06 -0.55 8.42 8.08 3dfhA1 LYS 4 HA -0.01 0.01 0.39 -0.75 4.32 3.95 3dfhA1 LYS 4 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.90 3dfhA1 LYS 4 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.82 3dfhA1 LYS 4 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 3dfhA1 LYS 4 HG3 -0.01 0.17 -0.05 -0.04 1.46 1.52 3dfhA1 LYS 4 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 3dfhA1 LYS 4 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 3dfhA1 LYS 4 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3dfhA1 LYS 4 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3dfhA1 GLU 5 H -0.01 0.07 0.15 -0.55 8.60 8.26 3dfhA1 GLU 5 HA -0.02 -0.01 0.47 -0.75 4.29 3.98 3dfhA1 GLU 5 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.13 3dfhA1 GLU 5 HB3 -0.01 -0.00 -0.11 -0.04 1.99 1.82 3dfhA1 GLU 5 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 3dfhA1 GLU 5 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 3dfhA1 THR 6 H -0.02 0.03 0.14 -0.55 8.28 7.87 3dfhA1 THR 6 HA -0.02 0.19 0.86 -0.75 4.39 4.67 3dfhA1 THR 6 HB -0.03 -0.17 0.13 -0.04 4.32 4.21 3dfhA1 THR 6 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 3dfhA1 ILE 7 H -0.01 0.14 0.02 -0.55 8.25 7.85 3dfhA1 ILE 7 HA -0.02 0.34 0.60 -0.75 4.18 4.35 3dfhA1 ILE 7 HB -0.01 -0.14 0.10 -0.04 1.89 1.80 3dfhA1 ILE 7 HG12 -0.01 -0.06 -0.12 -0.04 1.49 1.26 3dfhA1 ILE 7 HG13 -0.01 0.04 -0.04 -0.04 1.21 1.16 3dfhA1 ILE 7 HG23 -0.01 0.09 -0.19 -0.04 0.93 0.77 3dfhA1 ILE 7 HD13 -0.01 0.05 -0.20 -0.04 0.88 0.68 3dfhA1 ILE 8 H -0.02 0.66 0.27 -0.55 8.25 8.61 3dfhA1 ILE 8 HA -0.03 0.14 0.71 -0.75 4.18 4.25 3dfhA1 ILE 8 HB -0.03 0.11 0.16 -0.04 1.89 2.09 3dfhA1 ILE 8 HG12 -0.03 -0.00 -0.03 -0.04 1.49 1.39 3dfhA1 ILE 8 HG13 -0.03 -0.08 -0.00 -0.04 1.21 1.06 3dfhA1 ILE 8 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.64 3dfhA1 ILE 8 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 3dfhA1 SER 9 H -0.03 0.53 0.28 -0.55 8.46 8.69 3dfhA1 SER 9 HA -0.02 0.14 0.78 -0.75 4.49 4.63 3dfhA1 SER 9 HB2 -0.01 0.02 -0.06 -0.04 3.95 3.85 3dfhA1 SER 9 HB3 -0.01 -0.04 -0.20 -0.04 3.93 3.64 3dfhA1 ASP 10 H -0.06 0.30 0.22 -0.55 8.40 8.31 3dfhA1 ASP 10 HA -0.11 0.15 0.49 -0.75 4.63 4.41 3dfhA1 ASP 10 HB2 -0.03 0.13 -0.40 -0.04 2.71 2.37 3dfhA1 ASP 10 HB3 -0.06 -0.08 -0.13 -0.04 2.70 2.39 3dfhA1 ILE 11 H -0.33 0.29 0.18 -0.55 8.25 7.83 3dfhA1 ILE 11 HA -0.24 0.35 1.07 -0.75 4.18 4.61 3dfhA1 ILE 11 HB -0.11 -0.01 0.04 -0.04 1.89 1.76 3dfhA1 ILE 11 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 3dfhA1 ILE 11 HG13 -0.10 0.15 -0.21 -0.04 1.21 1.01 3dfhA1 ILE 11 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 3dfhA1 ILE 11 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.60 3dfhA1 HIS 12 H -0.09 0.51 0.37 -0.55 8.41 8.66 3dfhA1 HIS 12 HA 0.01 0.20 0.94 -0.75 4.63 5.03 3dfhA1 HIS 12 HB2 0.01 -0.06 -0.03 -0.04 3.26 3.15 3dfhA1 HIS 12 HB3 0.02 0.05 0.01 -0.04 3.20 3.24 3dfhA1 HIS 12 HD2 -0.04 -0.01 -0.14 -0.04 6.97 6.73 3dfhA1 HIS 12 HE1 -0.00 0.03 -0.09 -0.04 7.75 7.64 3dfhA1 CYS 13 H 0.11 0.27 0.16 -0.55 8.50 8.50 3dfhA1 CYS 13 HA 0.10 0.33 0.99 -0.75 4.58 5.25 3dfhA1 CYS 13 HB2 0.06 -0.01 -0.01 -0.04 2.97 2.98 3dfhA1 CYS 13 HB3 0.07 -0.01 0.17 -0.04 2.97 3.16 3dfhA1 ILE 14 H 0.12 0.78 0.31 -0.55 8.25 8.90 3dfhA1 ILE 14 HA 0.07 0.16 0.94 -0.75 4.18 4.60 3dfhA1 ILE 14 HB 0.12 -0.06 0.07 -0.04 1.89 1.97 3dfhA1 ILE 14 HG12 0.05 0.07 -0.14 -0.04 1.49 1.43 3dfhA1 ILE 14 HG13 0.10 -0.10 -0.36 -0.04 1.21 0.82 3dfhA1 ILE 14 HG23 0.06 0.02 -0.19 -0.04 0.93 0.77 3dfhA1 ILE 14 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.77 3dfhA1 ILE 15 H 0.07 0.20 0.16 -0.55 8.25 8.13 3dfhA1 ILE 15 HA 0.10 0.38 1.13 -0.75 4.18 5.04 3dfhA1 ILE 15 HB 0.06 0.01 0.08 -0.04 1.89 2.00 3dfhA1 ILE 15 HG12 0.08 0.00 -0.19 -0.04 1.49 1.34 3dfhA1 ILE 15 HG13 0.07 -0.05 -0.24 -0.04 1.21 0.95 3dfhA1 ILE 15 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 3dfhA1 ILE 15 HD13 0.05 0.01 -0.17 -0.04 0.88 0.73 3dfhA1 THR 16 H 0.12 0.75 0.42 -0.55 8.28 9.03 3dfhA1 THR 16 HA 0.11 0.30 0.79 -0.75 4.39 4.84 3dfhA1 THR 16 HB 0.14 -0.09 0.04 -0.04 4.32 4.37 3dfhA1 THR 16 HG23 0.15 0.02 0.05 -0.04 1.22 1.40 3dfhA1 LYS 17 H 0.15 0.79 0.25 -0.55 8.42 9.05 3dfhA1 LYS 17 HA 0.07 0.26 0.91 -0.75 4.32 4.80 3dfhA1 LYS 17 HB2 0.07 -0.05 -0.11 -0.04 1.87 1.74 3dfhA1 LYS 17 HB3 0.09 -0.01 0.14 -0.04 1.79 1.97 3dfhA1 LYS 17 HG2 0.04 0.12 -0.10 -0.04 1.46 1.48 3dfhA1 LYS 17 HG3 0.04 0.05 -0.43 -0.04 1.46 1.09 3dfhA1 LYS 17 HD2 0.03 -0.14 -0.35 -0.04 1.69 1.19 3dfhA1 LYS 17 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 3dfhA1 LYS 17 HE2 -0.03 0.79 -0.03 -0.04 2.99 3.67 3dfhA1 LYS 17 HE3 -0.02 -0.17 0.03 -0.04 2.99 2.79 3dfhA1 PRO 18 HA -0.78 0.15 0.32 -0.51 4.44 3.62 3dfhA1 PRO 18 HB2 -0.47 -0.22 -0.26 -0.04 2.28 1.28 3dfhA1 PRO 18 HB3 -0.72 0.12 -0.10 -0.04 2.02 1.28 3dfhA1 PRO 18 HG2 -0.05 -0.06 -0.11 -0.04 2.03 1.76 3dfhA1 PRO 18 HG3 0.00 0.07 -0.09 -0.04 2.03 1.97 3dfhA1 PRO 18 HD2 0.03 0.13 -0.01 -0.04 3.68 3.78 3dfhA1 PRO 18 HD3 0.06 0.13 -0.35 -0.04 3.65 3.44 3dfhA1 ASP 19 H -0.02 0.12 -0.54 -0.55 8.40 7.41 3dfhA1 ASP 19 HA -0.02 0.17 0.55 -0.75 4.63 4.58 3dfhA1 ASP 19 HB2 -0.01 -0.07 -0.07 -0.04 2.71 2.52 3dfhA1 ASP 19 HB3 0.05 -0.05 0.16 -0.04 2.70 2.82 3dfhA1 ARG 20 H 0.05 0.07 0.13 -0.55 8.46 8.17 3dfhA1 ARG 20 HA -0.06 0.19 0.50 -0.75 4.34 4.21 3dfhA1 ARG 20 HB2 -0.15 -0.02 0.08 -0.04 1.90 1.77 3dfhA1 ARG 20 HB3 -0.26 0.02 0.03 -0.04 1.80 1.54 3dfhA1 ARG 20 HG2 0.02 -0.08 0.06 -0.04 1.67 1.62 3dfhA1 ARG 20 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 3dfhA1 ARG 20 HD2 -0.03 0.06 -0.07 -0.04 3.22 3.13 3dfhA1 ARG 20 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3dfhA1 HIS 21 H 0.16 -0.01 0.01 -0.55 8.41 8.02 3dfhA1 HIS 21 HA 0.01 0.13 0.44 -0.75 4.63 4.46 3dfhA1 HIS 21 HB2 0.02 0.08 -0.01 -0.04 3.26 3.30 3dfhA1 HIS 21 HB3 0.02 0.01 0.00 -0.04 3.20 3.19 3dfhA1 HIS 21 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.87 3dfhA1 HIS 21 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 3dfhA1 ASN 22 H 0.11 0.07 0.18 -0.55 8.53 8.34 3dfhA1 ASN 22 HA 0.08 0.19 0.66 -0.75 4.76 4.93 3dfhA1 ASN 22 HB2 0.07 -0.06 0.22 -0.04 2.88 3.07 3dfhA1 ASN 22 HB3 0.06 -0.04 0.01 -0.04 2.79 2.78 3dfhA1 ASN 22 HD21 0.00 0.00 0.06 -0.04 7.03 7.06 3dfhA1 ASN 22 HD22 0.02 0.18 0.18 -0.04 7.74 8.08 3dfhA1 LEU 23 H 0.10 0.71 0.40 -0.55 8.37 9.04 3dfhA1 LEU 23 HA 0.08 0.21 1.08 -0.75 4.35 4.96 3dfhA1 LEU 23 HB2 0.17 -0.00 0.18 -0.04 1.64 1.95 3dfhA1 LEU 23 HB3 0.11 -0.08 -0.04 -0.04 1.64 1.58 3dfhA1 LEU 23 HG 0.10 0.18 -0.06 -0.04 1.64 1.83 3dfhA1 LEU 23 HD13 0.11 -0.05 -0.08 -0.04 0.93 0.88 3dfhA1 LEU 23 HD23 0.05 0.01 -0.33 -0.04 0.89 0.58 3dfhA1 ILE 24 H 0.08 0.27 0.27 -0.55 8.25 8.32 3dfhA1 ILE 24 HA 0.12 0.39 0.94 -0.75 4.18 4.87 3dfhA1 ILE 24 HB 0.09 0.09 0.17 -0.04 1.89 2.20 3dfhA1 ILE 24 HG12 0.09 0.05 -0.23 -0.04 1.49 1.36 3dfhA1 ILE 24 HG13 0.10 0.02 -0.18 -0.04 1.21 1.10 3dfhA1 ILE 24 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.73 3dfhA1 ILE 24 HD13 0.12 -0.04 -0.18 -0.04 0.88 0.75 3dfhA1 THR 25 H 0.15 0.78 0.44 -0.55 8.28 9.10 3dfhA1 THR 25 HA 0.15 0.28 1.23 -0.75 4.39 5.29 3dfhA1 THR 25 HB 0.22 -0.02 0.08 -0.04 4.32 4.57 3dfhA1 THR 25 HG23 0.31 0.01 -0.14 -0.04 1.22 1.36 3dfhA1 VAL 26 H 0.14 0.45 0.26 -0.55 8.24 8.54 3dfhA1 VAL 26 HA 0.09 0.37 1.12 -0.75 4.13 4.96 3dfhA1 VAL 26 HB 0.09 -0.09 -0.11 -0.04 2.12 1.96 3dfhA1 VAL 26 HG13 0.04 0.02 -0.30 -0.04 0.97 0.68 3dfhA1 VAL 26 HG23 0.08 0.00 -0.19 -0.04 0.95 0.80 3dfhA1 VAL 27 H 0.06 0.66 0.34 -0.55 8.24 8.75 3dfhA1 VAL 27 HA -0.22 0.37 1.10 -0.75 4.13 4.63 3dfhA1 VAL 27 HB 0.20 -0.11 0.12 -0.04 2.12 2.29 3dfhA1 VAL 27 HG13 -0.26 0.01 -0.13 -0.04 0.97 0.54 3dfhA1 VAL 27 HG23 0.13 0.01 -0.19 -0.04 0.95 0.86 3dfhA1 VAL 28 H -0.20 0.66 0.30 -0.55 8.24 8.46 3dfhA1 VAL 28 HA -0.09 0.26 1.15 -0.75 4.13 4.70 3dfhA1 VAL 28 HB -0.06 -0.09 0.12 -0.04 2.12 2.05 3dfhA1 VAL 28 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3dfhA1 VAL 28 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 3dfhA1 GLU 29 H -0.08 0.63 0.30 -0.55 8.60 8.91 3dfhA1 GLU 29 HA -0.05 0.18 0.83 -0.75 4.29 4.49 3dfhA1 GLU 29 HB2 -0.02 -0.07 0.04 -0.04 2.09 2.00 3dfhA1 GLU 29 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 3dfhA1 GLU 29 HG2 0.01 0.04 -0.12 -0.04 2.34 2.24 3dfhA1 GLU 29 HG3 0.04 -0.04 -0.28 -0.04 2.34 2.02 3dfhA1 THR 30 H -0.01 0.23 0.14 -0.55 8.28 8.09 3dfhA1 THR 30 HA -0.02 0.22 1.16 -0.75 4.39 5.00 3dfhA1 THR 30 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 3dfhA1 THR 30 HG23 -0.03 0.03 -0.29 -0.04 1.22 0.90 3dfhA1 ASN 31 H -0.01 0.59 0.27 -0.55 8.53 8.83 3dfhA1 ASN 31 HA -0.00 0.11 0.54 -0.75 4.76 4.66 3dfhA1 ASN 31 HB2 -0.01 -0.08 0.12 -0.04 2.88 2.88 3dfhA1 ASN 31 HB3 -0.00 0.04 0.09 -0.04 2.79 2.88 3dfhA1 ASN 31 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.01 3dfhA1 ASN 31 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 3dfhA1 GLU 32 H -0.01 0.01 -0.32 -0.55 8.60 7.73 3dfhA1 GLU 32 HA 0.00 0.22 0.68 -0.75 4.29 4.44 3dfhA1 GLU 32 HB2 -0.00 -0.06 -0.00 -0.04 2.09 1.99 3dfhA1 GLU 32 HB3 -0.00 0.09 0.13 -0.04 1.99 2.17 3dfhA1 GLU 32 HG2 -0.01 -0.12 0.06 -0.04 2.34 2.23 3dfhA1 GLU 32 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 3dfhA1 GLY 33 H 0.00 0.39 -0.40 -0.55 8.43 7.88 3dfhA1 GLY 33 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 3dfhA1 GLY 33 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 3dfhA1 VAL 34 H 0.00 -0.04 -0.52 -0.55 8.24 7.14 3dfhA1 VAL 34 HA 0.03 0.14 0.67 -0.75 4.13 4.22 3dfhA1 VAL 34 HB 0.00 -0.11 0.02 -0.04 2.12 2.00 3dfhA1 VAL 34 HG13 0.02 0.03 -0.10 -0.04 0.97 0.87 3dfhA1 VAL 34 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 3dfhA1 THR 35 H 0.06 0.21 0.19 -0.55 8.28 8.18 3dfhA1 THR 35 HA -0.07 0.26 1.02 -0.75 4.39 4.85 3dfhA1 THR 35 HB 0.09 -0.02 0.08 -0.04 4.32 4.42 3dfhA1 THR 35 HG23 -0.42 -0.00 -0.17 -0.04 1.22 0.59 3dfhA1 GLY 36 H -0.17 0.82 0.42 -0.55 8.43 8.95 3dfhA1 GLY 36 HA2 0.06 0.14 1.07 -0.51 4.01 4.77 3dfhA1 GLY 36 HA3 -0.03 0.14 0.46 -0.51 4.01 4.08 3dfhA1 PHE 37 H 0.29 0.20 0.31 -0.55 8.34 8.58 3dfhA1 PHE 37 HA 0.09 0.37 1.16 -0.75 4.62 5.48 3dfhA1 PHE 37 HB2 0.09 0.05 0.13 -0.04 3.15 3.38 3dfhA1 PHE 37 HB3 0.11 -0.00 0.08 -0.04 3.06 3.20 3dfhA1 PHE 37 HD2 0.08 -0.00 -0.02 -0.04 7.28 7.29 3dfhA1 PHE 37 HE2 0.05 0.07 -0.06 -0.04 7.38 7.39 3dfhA1 PHE 37 HZ 0.04 0.03 -0.04 -0.04 7.32 7.30 3dfhA1 GLY 38 H 0.18 0.55 0.43 -0.55 8.43 9.05 3dfhA1 GLY 38 HA2 0.14 0.12 0.81 -0.51 4.01 4.57 3dfhA1 GLY 38 HA3 0.12 0.23 0.46 -0.51 4.01 4.31 3dfhA1 CYS 39 H 0.08 0.20 0.18 -0.55 8.50 8.41 3dfhA1 CYS 39 HA 0.08 0.36 1.17 -0.75 4.58 5.43 3dfhA1 CYS 39 HB2 0.01 -0.06 -0.10 -0.04 2.97 2.77 3dfhA1 CYS 39 HB3 0.03 -0.04 0.07 -0.04 2.97 2.99 3dfhA1 ALA 40 H 0.08 0.66 0.28 -0.55 8.40 8.87 3dfhA1 ALA 40 HA 0.06 0.13 0.66 -0.75 4.34 4.44 3dfhA1 ALA 40 HB3 0.09 0.01 -0.09 -0.04 1.41 1.38 3dfhA1 THR 41 H 0.04 0.21 0.01 -0.55 8.28 7.98 3dfhA1 THR 41 HA 0.08 0.30 0.85 -0.75 4.39 4.86 3dfhA1 THR 41 HB 0.06 -0.03 -0.06 -0.04 4.32 4.25 3dfhA1 THR 41 HG23 0.06 0.05 -0.24 -0.04 1.22 1.05 3dfhA1 PHE 42 H 0.19 0.31 -0.21 -0.55 8.34 8.07 3dfhA1 PHE 42 HA -0.01 0.13 0.44 -0.75 4.62 4.42 3dfhA1 PHE 42 HB2 0.02 0.06 -0.15 -0.04 3.15 3.03 3dfhA1 PHE 42 HB3 0.02 0.00 -0.05 -0.04 3.06 3.00 3dfhA1 PHE 42 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.14 3dfhA1 PHE 42 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 3dfhA1 PHE 42 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 3dfhA1 GLN 43 H 0.21 0.19 -0.02 -0.55 8.47 8.30 3dfhA1 GLN 43 HA 0.11 0.15 0.28 -0.75 4.36 4.14 3dfhA1 GLN 43 HB2 0.13 -0.01 0.11 -0.04 2.15 2.34 3dfhA1 GLN 43 HB3 0.12 -0.03 0.13 -0.04 2.02 2.19 3dfhA1 GLN 43 HG2 0.20 0.01 -0.00 -0.04 2.40 2.57 3dfhA1 GLN 43 HG3 0.08 0.05 -0.17 -0.04 2.39 2.30 3dfhA1 GLN 43 HE21 -0.00 0.05 0.11 -0.04 6.97 7.09 3dfhA1 GLN 43 HE22 0.00 0.06 -0.00 -0.04 7.69 7.70 3dfhA1 GLN 44 H 0.07 -0.00 -0.25 -0.55 8.47 7.75 3dfhA1 GLN 44 HA -0.05 0.15 0.23 -0.75 4.36 3.94 3dfhA1 GLN 44 HB2 -0.13 -0.02 -0.01 -0.04 2.15 1.95 3dfhA1 GLN 44 HB3 -0.08 0.06 0.07 -0.04 2.02 2.03 3dfhA1 GLN 44 HG2 0.02 0.06 0.00 -0.04 2.40 2.45 3dfhA1 GLN 44 HG3 0.02 0.04 -0.03 -0.04 2.39 2.37 3dfhA1 GLN 44 HE21 0.08 -0.01 0.00 -0.04 6.97 7.00 3dfhA1 GLN 44 HE22 0.05 0.07 -0.01 -0.04 7.69 7.77 3dfhA1 ARG 45 H -0.43 0.17 -0.50 -0.55 8.46 7.14 3dfhA1 ARG 45 HA -0.26 0.23 0.89 -0.75 4.34 4.45 3dfhA1 ARG 45 HB2 -1.72 -0.03 0.06 -0.04 1.90 0.17 3dfhA1 ARG 45 HB3 -0.45 -0.08 0.13 -0.04 1.80 1.36 3dfhA1 ARG 45 HG2 -0.68 -0.13 -0.51 -0.04 1.67 0.31 3dfhA1 ARG 45 HG3 -0.70 -0.00 -0.10 -0.04 1.67 0.83 3dfhA1 ARG 45 HD2 -0.21 -0.06 -0.01 -0.04 3.22 2.90 3dfhA1 ARG 45 HD3 -0.23 0.30 -0.03 -0.04 3.22 3.23 3dfhA1 PRO 46 HA 0.05 0.05 0.30 -0.51 4.44 4.32 3dfhA1 PRO 46 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 3dfhA1 PRO 46 HB3 0.04 0.03 -0.01 -0.04 2.02 2.04 3dfhA1 PRO 46 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 3dfhA1 PRO 46 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 3dfhA1 PRO 46 HD2 -0.07 0.13 -0.01 -0.04 3.68 3.68 3dfhA1 PRO 46 HD3 -0.08 0.25 -0.37 -0.04 3.65 3.40 3dfhA1 LEU 47 H -0.03 0.18 -0.25 -0.55 8.37 7.71 3dfhA1 LEU 47 HA 0.02 0.09 0.28 -0.75 4.35 3.98 3dfhA1 LEU 47 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 3dfhA1 LEU 47 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 3dfhA1 LEU 47 HG -0.00 -0.03 0.00 -0.04 1.64 1.57 3dfhA1 LEU 47 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.91 3dfhA1 LEU 47 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 3dfhA1 ALA 48 H -0.04 0.14 -0.24 -0.55 8.40 7.72 3dfhA1 ALA 48 HA 0.04 0.08 0.44 -0.75 4.34 4.14 3dfhA1 ALA 48 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 3dfhA1 VAL 49 H 0.08 0.33 -0.29 -0.55 8.24 7.81 3dfhA1 VAL 49 HA 0.12 0.06 0.33 -0.75 4.13 3.89 3dfhA1 VAL 49 HB 0.12 0.19 0.07 -0.04 2.12 2.46 3dfhA1 VAL 49 HG13 0.11 -0.02 -0.23 -0.04 0.97 0.78 3dfhA1 VAL 49 HG23 0.27 0.01 -0.03 -0.04 0.95 1.17 3dfhA1 LYS 50 H 0.06 0.35 -0.13 -0.55 8.42 8.16 3dfhA1 LYS 50 HA 0.06 0.02 0.32 -0.75 4.32 3.97 3dfhA1 LYS 50 HB2 0.06 0.02 -0.02 -0.04 1.87 1.89 3dfhA1 LYS 50 HB3 0.05 0.02 0.10 -0.04 1.79 1.91 3dfhA1 LYS 50 HG2 0.04 0.01 -0.20 -0.04 1.46 1.26 3dfhA1 LYS 50 HG3 0.05 -0.05 0.01 -0.04 1.46 1.42 3dfhA1 LYS 50 HD2 0.06 0.01 -0.11 -0.04 1.69 1.60 3dfhA1 LYS 50 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.62 3dfhA1 LYS 50 HE2 0.04 -0.00 0.05 -0.04 2.99 3.04 3dfhA1 LYS 50 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 3dfhA1 THR 51 H 0.05 0.54 -0.08 -0.55 8.28 8.24 3dfhA1 THR 51 HA 0.02 0.01 0.55 -0.75 4.39 4.22 3dfhA1 THR 51 HB 0.07 0.13 0.16 -0.04 4.32 4.63 3dfhA1 THR 51 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 3dfhA1 MET 52 H 0.10 0.49 -0.22 -0.55 8.47 8.29 3dfhA1 MET 52 HA 0.27 0.02 0.36 -0.75 4.52 4.41 3dfhA1 MET 52 HB2 0.12 0.06 0.07 -0.04 2.15 2.35 3dfhA1 MET 52 HB3 0.10 0.13 0.13 -0.04 2.03 2.35 3dfhA1 MET 52 HG2 0.08 -0.04 -0.10 -0.04 2.63 2.53 3dfhA1 MET 52 HG3 0.10 -0.01 -0.13 -0.04 2.56 2.48 3dfhA1 MET 52 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.01 3dfhA1 VAL 53 H 0.07 0.39 -0.27 -0.55 8.24 7.89 3dfhA1 VAL 53 HA 0.06 -0.02 0.28 -0.75 4.13 3.70 3dfhA1 VAL 53 HB 0.05 0.08 0.12 -0.04 2.12 2.33 3dfhA1 VAL 53 HG13 0.03 0.00 -0.28 -0.04 0.97 0.68 3dfhA1 VAL 53 HG23 0.07 0.06 -0.01 -0.04 0.95 1.03 3dfhA1 ASP 54 H 0.03 0.63 -0.03 -0.55 8.40 8.48 3dfhA1 ASP 54 HA -0.01 0.04 0.39 -0.75 4.63 4.29 3dfhA1 ASP 54 HB2 -0.01 -0.02 0.21 -0.04 2.71 2.84 3dfhA1 ASP 54 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 3dfhA1 GLU 55 H -0.07 0.56 0.09 -0.55 8.60 8.63 3dfhA1 GLU 55 HA -0.23 0.01 0.30 -0.75 4.29 3.62 3dfhA1 GLU 55 HB2 -0.29 0.22 0.16 -0.04 2.09 2.14 3dfhA1 GLU 55 HB3 -1.36 -0.01 -0.05 -0.04 1.99 0.52 3dfhA1 GLU 55 HG2 -0.15 -0.05 0.06 -0.04 2.34 2.15 3dfhA1 GLU 55 HG3 -0.26 -0.04 0.01 -0.04 2.34 2.01 3dfhA1 TYR 56 H 0.02 0.30 -0.24 -0.55 8.29 7.82 3dfhA1 TYR 56 HA 0.01 0.21 0.77 -0.75 4.56 4.79 3dfhA1 TYR 56 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 3dfhA1 TYR 56 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.90 3dfhA1 TYR 56 HD2 0.02 0.02 -0.05 -0.04 7.15 7.09 3dfhA1 TYR 56 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 3dfhA1 LEU 57 H 0.10 0.47 0.20 -0.55 8.37 8.60 3dfhA1 LEU 57 HA 0.05 0.08 0.62 -0.75 4.35 4.35 3dfhA1 LEU 57 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 3dfhA1 LEU 57 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.54 3dfhA1 LEU 57 HG 0.07 0.03 -0.15 -0.04 1.64 1.55 3dfhA1 LEU 57 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.66 3dfhA1 LEU 57 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 3dfhA1 LYS 58 H 0.01 0.50 -0.07 -0.55 8.42 8.29 3dfhA1 LYS 58 HA -0.02 -0.08 0.19 -0.75 4.32 3.65 3dfhA1 LYS 58 HB2 -0.03 0.23 0.09 -0.04 1.87 2.12 3dfhA1 LYS 58 HB3 -0.04 -0.12 -0.00 -0.04 1.79 1.58 3dfhA1 LYS 58 HG2 -0.03 -0.17 -0.03 -0.04 1.46 1.19 3dfhA1 LYS 58 HG3 -0.02 0.24 0.27 -0.04 1.46 1.91 3dfhA1 LYS 58 HD2 -0.04 0.01 0.09 -0.04 1.69 1.70 3dfhA1 LYS 58 HD3 -0.09 -0.14 0.10 -0.04 1.68 1.52 3dfhA1 LYS 58 HE2 -0.11 1.68 0.30 -0.04 2.99 4.81 3dfhA1 LYS 58 HE3 -0.03 -0.18 -0.29 -0.04 2.99 2.44 3dfhA1 PRO 59 HA -0.01 0.05 0.57 -0.51 4.44 4.53 3dfhA1 PRO 59 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 3dfhA1 PRO 59 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 3dfhA1 PRO 59 HG2 0.02 0.10 0.03 -0.04 2.03 2.14 3dfhA1 PRO 59 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 3dfhA1 PRO 59 HD2 0.00 -0.02 -0.54 -0.04 3.68 3.08 3dfhA1 PRO 59 HD3 -0.03 0.19 -0.02 -0.04 3.65 3.75 3dfhA1 ILE 60 H 0.02 0.38 -0.31 -0.55 8.25 7.79 3dfhA1 ILE 60 HA 0.00 0.13 0.70 -0.75 4.18 4.26 3dfhA1 ILE 60 HB 0.00 -0.07 0.14 -0.04 1.89 1.93 3dfhA1 ILE 60 HG12 0.02 0.22 0.13 -0.04 1.49 1.83 3dfhA1 ILE 60 HG13 0.01 -0.05 -0.26 -0.04 1.21 0.86 3dfhA1 ILE 60 HG23 0.03 0.01 0.01 -0.04 0.93 0.94 3dfhA1 ILE 60 HD13 0.00 -0.04 -0.02 -0.04 0.88 0.79 3dfhA1 LEU 61 H -0.01 0.18 -0.54 -0.55 8.37 7.46 3dfhA1 LEU 61 HA -0.01 0.13 0.89 -0.75 4.35 4.61 3dfhA1 LEU 61 HB2 -0.01 0.11 0.00 -0.04 1.64 1.69 3dfhA1 LEU 61 HB3 -0.02 -0.12 -0.10 -0.04 1.64 1.36 3dfhA1 LEU 61 HG 0.00 0.09 -0.21 -0.04 1.64 1.48 3dfhA1 LEU 61 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 3dfhA1 LEU 61 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.78 3dfhA1 ILE 62 H -0.02 0.43 0.10 -0.55 8.25 8.21 3dfhA1 ILE 62 HA -0.03 -0.01 0.31 -0.75 4.18 3.69 3dfhA1 ILE 62 HB -0.02 0.02 0.05 -0.04 1.89 1.90 3dfhA1 ILE 62 HG12 -0.03 0.46 0.22 -0.04 1.49 2.09 3dfhA1 ILE 62 HG13 -0.03 -0.05 0.01 -0.04 1.21 1.10 3dfhA1 ILE 62 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.81 3dfhA1 ILE 62 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 3dfhA1 GLY 63 H -0.02 0.62 0.29 -0.55 8.43 8.77 3dfhA1 GLY 63 HA2 -0.01 -0.06 0.38 -0.51 4.01 3.81 3dfhA1 GLY 63 HA3 -0.01 0.12 0.60 -0.51 4.01 4.21 3dfhA1 LYS 64 H -0.02 0.51 -0.35 -0.55 8.42 8.02 3dfhA1 LYS 64 HA -0.01 0.05 0.27 -0.75 4.32 3.87 3dfhA1 LYS 64 HB2 -0.01 0.19 0.11 -0.04 1.87 2.11 3dfhA1 LYS 64 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 3dfhA1 LYS 64 HG2 -0.01 0.14 -0.23 -0.04 1.46 1.32 3dfhA1 LYS 64 HG3 -0.01 0.08 0.05 -0.04 1.46 1.55 3dfhA1 LYS 64 HD2 -0.01 -0.12 0.02 -0.04 1.69 1.54 3dfhA1 LYS 64 HD3 -0.01 -0.02 -0.15 -0.04 1.68 1.47 3dfhA1 LYS 64 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 3dfhA1 LYS 64 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 3dfhA1 ASN 65 H -0.01 0.15 0.16 -0.55 8.53 8.28 3dfhA1 ASN 65 HA -0.02 0.28 0.87 -0.75 4.76 5.13 3dfhA1 ASN 65 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 3dfhA1 ASN 65 HB3 -0.02 0.01 0.24 -0.04 2.79 2.98 3dfhA1 ASN 65 HD21 -0.02 0.07 0.03 -0.04 7.03 7.07 3dfhA1 ASN 65 HD22 -0.02 0.08 0.06 -0.04 7.74 7.81 3dfhA1 ALA 66 H -0.03 0.70 0.30 -0.55 8.40 8.82 3dfhA1 ALA 66 HA -0.04 0.05 0.32 -0.75 4.34 3.91 3dfhA1 ALA 66 HB3 -0.04 0.00 0.02 -0.04 1.41 1.34 3dfhA1 ASN 67 H -0.05 0.01 -0.33 -0.55 8.53 7.61 3dfhA1 ASN 67 HA -0.10 0.11 0.43 -0.75 4.76 4.45 3dfhA1 ASN 67 HB2 -0.04 -0.05 0.02 -0.04 2.88 2.76 3dfhA1 ASN 67 HB3 -0.06 0.05 -0.04 -0.04 2.79 2.70 3dfhA1 ASN 67 HD21 -0.03 0.46 -0.18 -0.04 7.03 7.24 3dfhA1 ASN 67 HD22 -0.03 -0.02 -0.14 -0.04 7.74 7.51 3dfhA1 ASN 68 H -0.06 0.31 -0.23 -0.55 8.53 8.01 3dfhA1 ASN 68 HA -0.08 0.14 0.69 -0.75 4.76 4.76 3dfhA1 ASN 68 HB2 -0.02 0.08 0.20 -0.04 2.88 3.10 3dfhA1 ASN 68 HB3 -0.02 -0.11 0.12 -0.04 2.79 2.74 3dfhA1 ASN 68 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 3dfhA1 ASN 68 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 3dfhA1 ILE 69 H -0.22 0.46 0.04 -0.55 8.25 7.97 3dfhA1 ILE 69 HA -0.11 0.13 0.23 -0.75 4.18 3.67 3dfhA1 ILE 69 HB -0.57 -0.02 0.11 -0.04 1.89 1.37 3dfhA1 ILE 69 HG12 -0.38 0.02 -0.08 -0.04 1.49 1.01 3dfhA1 ILE 69 HG13 -0.41 0.19 -0.02 -0.04 1.21 0.93 3dfhA1 ILE 69 HG23 -0.48 -0.02 -0.08 -0.04 0.93 0.31 3dfhA1 ILE 69 HD13 -1.35 0.01 -0.08 -0.04 0.88 -0.58 3dfhA1 GLU 70 H -0.05 0.17 -0.04 -0.55 8.60 8.13 3dfhA1 GLU 70 HA 0.16 0.00 0.41 -0.75 4.29 4.11 3dfhA1 GLU 70 HB2 0.05 0.00 0.06 -0.04 2.09 2.16 3dfhA1 GLU 70 HB3 0.04 0.00 0.09 -0.04 1.99 2.07 3dfhA1 GLU 70 HG2 0.10 0.03 -0.22 -0.04 2.34 2.21 3dfhA1 GLU 70 HG3 0.20 -0.06 -0.09 -0.04 2.34 2.35 3dfhA1 ASP 71 H 0.04 0.10 -0.25 -0.55 8.40 7.74 3dfhA1 ASP 71 HA 0.08 0.08 0.45 -0.75 4.63 4.48 3dfhA1 ASP 71 HB2 0.03 -0.03 0.09 -0.04 2.71 2.75 3dfhA1 ASP 71 HB3 0.02 0.15 0.10 -0.04 2.70 2.93 3dfhA1 LEU 72 H 0.05 0.47 -0.22 -0.55 8.37 8.12 3dfhA1 LEU 72 HA 0.04 0.09 0.41 -0.75 4.35 4.13 3dfhA1 LEU 72 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 3dfhA1 LEU 72 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.59 3dfhA1 LEU 72 HG -0.00 0.14 0.01 -0.04 1.64 1.75 3dfhA1 LEU 72 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.66 3dfhA1 LEU 72 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 3dfhA1 TRP 73 H 0.29 0.42 -0.12 -0.55 7.97 8.01 3dfhA1 TRP 73 HA 0.04 0.03 0.40 -0.75 4.62 4.33 3dfhA1 TRP 73 HB2 0.06 0.04 0.14 -0.04 3.23 3.43 3dfhA1 TRP 73 HB3 0.06 0.04 0.20 -0.04 3.23 3.48 3dfhA1 TRP 73 HD1 0.09 -0.03 0.07 -0.04 7.22 7.30 3dfhA1 TRP 73 HE1 0.08 0.40 0.11 -0.04 10.20 10.75 3dfhA1 TRP 73 HE3 0.07 0.05 -0.15 -0.04 7.59 7.52 3dfhA1 TRP 73 HZ2 0.11 0.14 0.04 -0.04 7.44 7.69 3dfhA1 TRP 73 HZ3 0.08 0.01 -0.06 -0.04 7.13 7.12 3dfhA1 TRP 73 HH2 0.12 -0.01 -0.02 -0.04 7.19 7.24 3dfhA1 GLN 74 H 0.30 0.65 -0.11 -0.55 8.47 8.76 3dfhA1 GLN 74 HA -0.05 -0.01 0.33 -0.75 4.36 3.88 3dfhA1 GLN 74 HB2 0.28 -0.01 0.10 -0.04 2.15 2.48 3dfhA1 GLN 74 HB3 0.11 0.12 0.10 -0.04 2.02 2.32 3dfhA1 GLN 74 HG2 0.07 0.01 -0.06 -0.04 2.40 2.39 3dfhA1 GLN 74 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 3dfhA1 GLN 74 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.02 3dfhA1 GLN 74 HE22 0.08 0.02 -0.02 -0.04 7.69 7.72 3dfhA1 MET 75 H 0.02 0.37 -0.35 -0.55 8.47 7.96 3dfhA1 MET 75 HA -0.03 0.04 0.47 -0.75 4.52 4.25 3dfhA1 MET 75 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 3dfhA1 MET 75 HB3 -0.00 0.10 0.13 -0.04 2.03 2.22 3dfhA1 MET 75 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.57 3dfhA1 MET 75 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.50 3dfhA1 MET 75 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 3dfhA1 MET 76 H -0.09 0.55 -0.07 -0.55 8.47 8.31 3dfhA1 MET 76 HA -0.06 0.07 0.42 -0.75 4.52 4.20 3dfhA1 MET 76 HB2 -0.16 0.06 0.17 -0.04 2.15 2.17 3dfhA1 MET 76 HB3 -0.09 -0.09 0.00 -0.04 2.03 1.81 3dfhA1 MET 76 HG2 -0.01 0.02 -0.00 -0.04 2.63 2.59 3dfhA1 MET 76 HG3 -0.01 0.16 0.04 -0.04 2.56 2.71 3dfhA1 MET 76 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 3dfhA1 MET 77 H -0.38 0.58 -0.16 -0.55 8.47 7.96 3dfhA1 MET 77 HA -0.29 -0.05 0.30 -0.75 4.52 3.73 3dfhA1 MET 77 HB2 -0.66 0.11 0.13 -0.04 2.15 1.69 3dfhA1 MET 77 HB3 -0.43 -0.08 0.03 -0.04 2.03 1.51 3dfhA1 MET 77 HG2 -1.66 0.11 0.06 -0.04 2.63 1.10 3dfhA1 MET 77 HG3 -2.17 -0.05 0.00 -0.04 2.56 0.30 3dfhA1 MET 77 HE3 -0.07 -0.00 0.04 -0.04 2.10 2.03 3dfhA1 VAL 78 H -0.13 0.37 -0.32 -0.55 8.24 7.62 3dfhA1 VAL 78 HA -0.05 0.17 0.74 -0.75 4.13 4.24 3dfhA1 VAL 78 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 3dfhA1 VAL 78 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.87 3dfhA1 VAL 78 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 3dfhA1 ASN 79 H -0.07 0.40 -0.33 -0.55 8.53 7.98 3dfhA1 ASN 79 HA -0.02 0.04 0.31 -0.75 4.76 4.33 3dfhA1 ASN 79 HB2 -0.03 0.26 0.22 -0.04 2.88 3.29 3dfhA1 ASN 79 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.73 3dfhA1 ASN 79 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 3dfhA1 ASN 79 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 3dfhA1 ALA 80 H -0.02 0.20 -0.28 -0.55 8.40 7.75 3dfhA1 ALA 80 HA -0.03 0.14 0.70 -0.75 4.34 4.39 3dfhA1 ALA 80 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 3dfhA1 TYR 81 H 0.04 0.34 -0.63 -0.55 8.29 7.49 3dfhA1 TYR 81 HA -0.15 0.09 0.33 -0.75 4.56 4.07 3dfhA1 TYR 81 HB2 -0.27 0.01 -0.00 -0.04 3.06 2.76 3dfhA1 TYR 81 HB3 -0.51 0.02 0.32 -0.04 2.98 2.77 3dfhA1 TYR 81 HD2 -0.54 0.03 0.05 -0.04 7.15 6.64 3dfhA1 TYR 81 HE2 -0.23 -0.02 -0.01 -0.04 6.85 6.55 3dfhA1 TRP 82 H -0.26 0.29 0.17 -0.55 7.97 7.62 3dfhA1 TRP 82 HA -0.30 0.03 0.63 -0.75 4.62 4.23 3dfhA1 TRP 82 HB2 -0.09 0.06 0.09 -0.04 3.23 3.25 3dfhA1 TRP 82 HB3 -0.11 -0.02 0.01 -0.04 3.23 3.07 3dfhA1 TRP 82 HD1 -0.27 0.02 0.06 -0.04 7.22 6.99 3dfhA1 TRP 82 HE1 -0.13 -0.01 0.01 -0.04 10.20 10.02 3dfhA1 TRP 82 HE3 -0.03 0.03 0.06 -0.04 7.59 7.61 3dfhA1 TRP 82 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 3dfhA1 TRP 82 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.11 3dfhA1 TRP 82 HH2 0.02 -0.01 0.01 -0.04 7.19 7.17 3dfhA1 ARG 83 H 0.09 0.22 0.19 -0.55 8.46 8.41 3dfhA1 ARG 83 HA 0.00 0.11 0.74 -0.75 4.34 4.44 3dfhA1 ARG 83 HB2 -0.05 -0.09 0.11 -0.04 1.90 1.83 3dfhA1 ARG 83 HB3 -0.04 0.26 -0.21 -0.04 1.80 1.76 3dfhA1 ARG 83 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.60 3dfhA1 ARG 83 HG3 -0.03 -0.07 -0.12 -0.04 1.67 1.41 3dfhA1 ARG 83 HD2 -0.04 -0.08 -0.02 -0.04 3.22 3.03 3dfhA1 ARG 83 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 3dfhA1 ASN 84 H -0.02 0.15 0.14 -0.55 8.53 8.26 3dfhA1 ASN 84 HA 0.01 0.07 0.47 -0.75 4.76 4.56 3dfhA1 ASN 84 HB2 -0.03 0.13 0.15 -0.04 2.88 3.09 3dfhA1 ASN 84 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 3dfhA1 ASN 84 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 3dfhA1 ASN 84 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 3dfhA1 GLY 85 H 0.01 0.26 0.26 -0.55 8.43 8.41 3dfhA1 GLY 85 HA2 -0.01 0.16 0.54 -0.51 4.01 4.20 3dfhA1 GLY 85 HA3 -0.00 0.04 0.31 -0.51 4.01 3.84 3dfhA1 PRO 86 HA -0.19 0.16 0.45 -0.51 4.44 4.36 3dfhA1 PRO 86 HB2 -1.14 0.01 -0.02 -0.04 2.28 1.09 3dfhA1 PRO 86 HB3 -0.44 0.09 0.12 -0.04 2.02 1.75 3dfhA1 PRO 86 HG2 0.15 0.03 0.06 -0.04 2.03 2.23 3dfhA1 PRO 86 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3dfhA1 PRO 86 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 3dfhA1 PRO 86 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 3dfhA1 VAL 87 H 0.06 0.11 -0.22 -0.55 8.24 7.64 3dfhA1 VAL 87 HA 0.23 0.14 0.51 -0.75 4.13 4.25 3dfhA1 VAL 87 HB 0.10 -0.04 0.05 -0.04 2.12 2.18 3dfhA1 VAL 87 HG13 0.12 0.01 -0.30 -0.04 0.97 0.76 3dfhA1 VAL 87 HG23 0.27 0.01 -0.03 -0.04 0.95 1.16 3dfhA1 ILE 88 H 0.04 0.09 -0.07 -0.55 8.25 7.76 3dfhA1 ILE 88 HA 0.04 0.11 0.49 -0.75 4.18 4.07 3dfhA1 ILE 88 HB 0.00 -0.08 0.05 -0.04 1.89 1.83 3dfhA1 ILE 88 HG12 0.01 0.07 -0.01 -0.04 1.49 1.52 3dfhA1 ILE 88 HG13 0.03 -0.14 0.00 -0.04 1.21 1.06 3dfhA1 ILE 88 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.81 3dfhA1 ILE 88 HD13 0.02 0.04 -0.10 -0.04 0.88 0.80 3dfhA1 ASN 89 H 0.01 0.38 -0.15 -0.55 8.53 8.22 3dfhA1 ASN 89 HA 0.03 0.05 0.25 -0.75 4.76 4.34 3dfhA1 ASN 89 HB2 0.02 0.07 0.18 -0.04 2.88 3.11 3dfhA1 ASN 89 HB3 0.09 -0.02 -0.20 -0.04 2.79 2.62 3dfhA1 ASN 89 HD21 0.11 0.05 0.19 -0.04 7.03 7.35 3dfhA1 ASN 89 HD22 0.14 0.61 0.30 -0.04 7.74 8.75 3dfhA1 ASN 90 H -0.00 0.26 -0.32 -0.55 8.53 7.92 3dfhA1 ASN 90 HA 0.03 0.07 0.43 -0.75 4.76 4.54 3dfhA1 ASN 90 HB2 0.02 0.30 0.19 -0.04 2.88 3.34 3dfhA1 ASN 90 HB3 0.07 -0.09 -0.09 -0.04 2.79 2.63 3dfhA1 ASN 90 HD21 -0.29 -0.03 0.05 -0.04 7.03 6.71 3dfhA1 ASN 90 HD22 -0.31 0.50 0.21 -0.04 7.74 8.11 3dfhA1 ALA 91 H 0.06 0.46 -0.19 -0.55 8.40 8.18 3dfhA1 ALA 91 HA 0.08 -0.03 0.33 -0.75 4.34 3.97 3dfhA1 ALA 91 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 3dfhA1 ILE 92 H 0.05 0.56 -0.21 -0.55 8.25 8.09 3dfhA1 ILE 92 HA 0.06 0.01 0.39 -0.75 4.18 3.88 3dfhA1 ILE 92 HB 0.02 0.08 0.14 -0.04 1.89 2.08 3dfhA1 ILE 92 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.34 3dfhA1 ILE 92 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.17 3dfhA1 ILE 92 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 3dfhA1 ILE 92 HD13 -0.16 0.02 -0.23 -0.04 0.88 0.47 3dfhA1 SER 93 H 0.10 0.71 -0.08 -0.55 8.46 8.65 3dfhA1 SER 93 HA 0.20 0.09 0.11 -0.75 4.49 4.14 3dfhA1 SER 93 HB2 0.08 -0.19 -0.06 -0.04 3.95 3.74 3dfhA1 SER 93 HB3 0.11 0.21 0.15 -0.04 3.93 4.36 3dfhA1 GLY 94 H 0.09 0.54 -0.17 -0.55 8.43 8.35 3dfhA1 GLY 94 HA2 0.10 -0.16 0.38 -0.51 4.01 3.82 3dfhA1 GLY 94 HA3 0.09 0.08 0.05 -0.51 4.01 3.73 3dfhA1 VAL 95 H 0.09 0.45 -0.19 -0.55 8.24 8.04 3dfhA1 VAL 95 HA 0.06 0.02 0.46 -0.75 4.13 3.91 3dfhA1 VAL 95 HB 0.09 0.13 0.14 -0.04 2.12 2.44 3dfhA1 VAL 95 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.82 3dfhA1 VAL 95 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 3dfhA1 ASP 96 H 0.18 0.76 0.00 -0.55 8.40 8.79 3dfhA1 ASP 96 HA 0.21 0.01 0.35 -0.75 4.63 4.44 3dfhA1 ASP 96 HB2 0.42 0.15 0.15 -0.04 2.71 3.39 3dfhA1 ASP 96 HB3 0.26 0.05 0.25 -0.04 2.70 3.22 3dfhA1 MET 97 H 0.17 0.74 -0.06 -0.55 8.47 8.77 3dfhA1 MET 97 HA 0.25 -0.06 0.49 -0.75 4.52 4.45 3dfhA1 MET 97 HB2 0.12 -0.00 0.28 -0.04 2.15 2.51 3dfhA1 MET 97 HB3 0.13 0.07 0.16 -0.04 2.03 2.34 3dfhA1 MET 97 HG2 0.06 -0.08 0.09 -0.04 2.63 2.66 3dfhA1 MET 97 HG3 0.08 0.21 0.11 -0.04 2.56 2.92 3dfhA1 MET 97 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.03 3dfhA1 ALA 98 H 0.12 0.47 -0.30 -0.55 8.40 8.15 3dfhA1 ALA 98 HA 0.11 -0.02 0.44 -0.75 4.34 4.11 3dfhA1 ALA 98 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 3dfhA1 LEU 99 H 0.09 0.66 -0.14 -0.55 8.37 8.43 3dfhA1 LEU 99 HA -0.02 0.02 0.48 -0.75 4.35 4.08 3dfhA1 LEU 99 HB2 -0.09 0.01 0.09 -0.04 1.64 1.61 3dfhA1 LEU 99 HB3 -0.13 0.08 0.04 -0.04 1.64 1.58 3dfhA1 LEU 99 HG 0.03 0.26 -0.07 -0.04 1.64 1.83 3dfhA1 LEU 99 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3dfhA1 LEU 99 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3dfhA1 TRP 100 H 0.25 0.55 -0.01 -0.55 7.97 8.21 3dfhA1 TRP 100 HA 0.01 0.07 0.72 -0.75 4.62 4.66 3dfhA1 TRP 100 HB2 0.04 0.09 0.20 -0.04 3.23 3.52 3dfhA1 TRP 100 HB3 0.02 -0.01 -0.01 -0.04 3.23 3.19 3dfhA1 TRP 100 HD1 0.03 0.11 -0.00 -0.04 7.22 7.32 3dfhA1 TRP 100 HE1 -0.07 -0.12 -0.06 -0.04 10.20 9.91 3dfhA1 TRP 100 HE3 0.04 -0.01 0.02 -0.04 7.59 7.59 3dfhA1 TRP 100 HZ2 -0.04 -0.04 -0.05 -0.04 7.44 7.26 3dfhA1 TRP 100 HZ3 0.11 0.10 -0.08 -0.04 7.13 7.22 3dfhA1 TRP 100 HH2 0.06 0.07 -0.04 -0.04 7.19 7.24 3dfhA1 ASP 101 H 0.20 0.57 -0.08 -0.55 8.40 8.54 3dfhA1 ASP 101 HA 0.09 -0.09 0.52 -0.75 4.63 4.40 3dfhA1 ASP 101 HB2 0.16 0.18 0.30 -0.04 2.71 3.31 3dfhA1 ASP 101 HB3 0.13 0.10 0.37 -0.04 2.70 3.26 3dfhA1 ILE 102 H 0.06 0.64 -0.09 -0.55 8.25 8.31 3dfhA1 ILE 102 HA 0.03 0.00 0.25 -0.75 4.18 3.70 3dfhA1 ILE 102 HB -0.02 0.14 0.20 -0.04 1.89 2.17 3dfhA1 ILE 102 HG12 -0.01 -0.02 -0.33 -0.04 1.49 1.10 3dfhA1 ILE 102 HG13 -0.00 0.00 -0.07 -0.04 1.21 1.10 3dfhA1 ILE 102 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.63 3dfhA1 ILE 102 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 3dfhA1 LYS 103 H -0.02 0.59 -0.14 -0.55 8.42 8.29 3dfhA1 LYS 103 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 3dfhA1 LYS 103 HB2 -0.18 0.05 0.16 -0.04 1.87 1.86 3dfhA1 LYS 103 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 3dfhA1 LYS 103 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 3dfhA1 LYS 103 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 3dfhA1 LYS 103 HD2 -0.38 -0.04 0.02 -0.04 1.69 1.25 3dfhA1 LYS 103 HD3 -0.09 0.03 0.00 -0.04 1.68 1.57 3dfhA1 LYS 103 HE2 -0.31 0.02 0.10 -0.04 2.99 2.75 3dfhA1 LYS 103 HE3 -0.42 -0.13 0.10 -0.04 2.99 2.49 3dfhA1 ALA 104 H 0.06 0.68 -0.05 -0.55 8.40 8.54 3dfhA1 ALA 104 HA -0.02 0.06 0.58 -0.75 4.34 4.20 3dfhA1 ALA 104 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 3dfhA1 LYS 105 H 0.02 0.68 -0.04 -0.55 8.42 8.53 3dfhA1 LYS 105 HA 0.01 -0.03 0.52 -0.75 4.32 4.06 3dfhA1 LYS 105 HB2 0.03 0.11 0.12 -0.04 1.87 2.09 3dfhA1 LYS 105 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 3dfhA1 LYS 105 HG2 0.05 -0.00 -0.14 -0.04 1.46 1.32 3dfhA1 LYS 105 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 3dfhA1 LYS 105 HD2 0.10 0.04 -0.10 -0.04 1.69 1.68 3dfhA1 LYS 105 HD3 0.08 -0.07 0.01 -0.04 1.68 1.66 3dfhA1 LYS 105 HE2 0.13 -0.02 0.01 -0.04 2.99 3.06 3dfhA1 LYS 105 HE3 0.10 -0.05 0.01 -0.04 2.99 3.01 3dfhA1 LEU 106 H 0.00 0.65 0.00 -0.55 8.37 8.48 3dfhA1 LEU 106 HA 0.00 -0.00 0.47 -0.75 4.35 4.07 3dfhA1 LEU 106 HB2 -0.01 0.08 0.12 -0.04 1.64 1.78 3dfhA1 LEU 106 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 3dfhA1 LEU 106 HG -0.00 0.10 0.03 -0.04 1.64 1.72 3dfhA1 LEU 106 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.74 3dfhA1 LEU 106 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 3dfhA1 ALA 107 H -0.01 0.51 -0.24 -0.55 8.40 8.12 3dfhA1 ALA 107 HA -0.00 0.07 0.59 -0.75 4.34 4.23 3dfhA1 ALA 107 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3dfhA1 GLY 108 H -0.00 0.42 -0.61 -0.55 8.43 7.68 3dfhA1 GLY 108 HA2 -0.00 -0.07 0.32 -0.51 4.01 3.75 3dfhA1 GLY 108 HA3 -0.00 -0.01 0.46 -0.51 4.01 3.95 3dfhA1 MET 109 H -0.04 0.50 -0.07 -0.55 8.47 8.32 3dfhA1 MET 109 HA -0.05 0.19 0.61 -0.75 4.52 4.51 3dfhA1 MET 109 HB2 -0.10 -0.04 0.03 -0.04 2.15 1.99 3dfhA1 MET 109 HB3 -0.04 0.10 -0.10 -0.04 2.03 1.95 3dfhA1 MET 109 HG2 -0.04 0.02 -0.22 -0.04 2.63 2.35 3dfhA1 MET 109 HG3 -0.09 -0.08 -0.16 -0.04 2.56 2.18 3dfhA1 MET 109 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 3dfhA1 PRO 110 HA -0.10 0.36 0.51 -0.51 4.44 4.70 3dfhA1 PRO 110 HB2 -0.56 -0.24 -0.05 -0.04 2.28 1.38 3dfhA1 PRO 110 HB3 0.11 0.29 0.04 -0.04 2.02 2.42 3dfhA1 PRO 110 HG2 -0.11 -0.01 0.04 -0.04 2.03 1.91 3dfhA1 PRO 110 HG3 0.01 0.14 -0.19 -0.04 2.03 1.95 3dfhA1 PRO 110 HD2 -0.12 0.05 0.14 -0.04 3.68 3.72 3dfhA1 PRO 110 HD3 -0.04 0.20 -0.06 -0.04 3.65 3.70 3dfhA1 LEU 111 H -0.57 0.56 0.16 -0.55 8.37 7.98 3dfhA1 LEU 111 HA -0.45 0.04 0.34 -0.75 4.35 3.53 3dfhA1 LEU 111 HB2 -0.42 -0.03 -0.09 -0.04 1.64 1.06 3dfhA1 LEU 111 HB3 -1.29 0.03 0.11 -0.04 1.64 0.45 3dfhA1 LEU 111 HG -1.09 0.03 -0.23 -0.04 1.64 0.31 3dfhA1 LEU 111 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.55 3dfhA1 LEU 111 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 3dfhA1 HIS 112 H -0.31 0.16 -0.17 -0.55 8.41 7.54 3dfhA1 HIS 112 HA -0.46 0.06 0.33 -0.75 4.63 3.81 3dfhA1 HIS 112 HB2 0.21 0.13 0.01 -0.04 3.26 3.57 3dfhA1 HIS 112 HB3 0.28 -0.04 0.15 -0.04 3.20 3.55 3dfhA1 HIS 112 HD2 0.11 -0.05 -0.39 -0.04 6.97 6.60 3dfhA1 HIS 112 HE1 0.14 0.26 -0.08 -0.04 7.75 8.03 3dfhA1 GLN 113 H -0.55 0.37 -0.44 -0.55 8.47 7.31 3dfhA1 GLN 113 HA -0.04 0.03 0.53 -0.75 4.36 4.12 3dfhA1 GLN 113 HB2 -0.22 0.10 0.04 -0.04 2.15 2.03 3dfhA1 GLN 113 HB3 -0.08 0.03 -0.01 -0.04 2.02 1.92 3dfhA1 GLN 113 HG2 -0.47 -0.07 -0.09 -0.04 2.40 1.73 3dfhA1 GLN 113 HG3 -0.12 0.05 0.00 -0.04 2.39 2.29 3dfhA1 GLN 113 HE21 0.12 -0.01 0.01 -0.04 6.97 7.05 3dfhA1 GLN 113 HE22 0.17 0.03 -0.04 -0.04 7.69 7.81 3dfhA1 LEU 114 H -0.29 0.36 -0.18 -0.55 8.37 7.71 3dfhA1 LEU 114 HA -0.02 0.07 0.40 -0.75 4.35 4.04 3dfhA1 LEU 114 HB2 -0.13 0.01 0.07 -0.04 1.64 1.55 3dfhA1 LEU 114 HB3 -0.22 0.08 0.10 -0.04 1.64 1.56 3dfhA1 LEU 114 HG 0.22 -0.02 -0.09 -0.04 1.64 1.71 3dfhA1 LEU 114 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 3dfhA1 LEU 114 HD23 0.21 -0.05 -0.10 -0.04 0.89 0.91 3dfhA1 PHE 115 H -0.40 0.29 -0.30 -0.55 8.34 7.38 3dfhA1 PHE 115 HA -0.19 -0.07 0.22 -0.75 4.62 3.83 3dfhA1 PHE 115 HB2 -0.75 0.22 0.05 -0.04 3.15 2.63 3dfhA1 PHE 115 HB3 -1.16 -0.03 -0.02 -0.04 3.06 1.80 3dfhA1 PHE 115 HD2 -0.31 0.07 -0.06 -0.04 7.28 6.94 3dfhA1 PHE 115 HE2 -0.83 -0.07 -0.18 -0.04 7.38 6.25 3dfhA1 PHE 115 HZ -0.52 -0.11 -0.08 -0.04 7.32 6.57 3dfhA1 GLY 116 H 0.01 0.10 -0.67 -0.55 8.43 7.32 3dfhA1 GLY 116 HA2 0.11 0.00 0.25 -0.51 4.01 3.86 3dfhA1 GLY 116 HA3 0.22 0.09 0.74 -0.51 4.01 4.55 3dfhA1 GLY 117 H 0.17 0.43 0.24 -0.55 8.43 8.72 3dfhA1 GLY 117 HA2 0.19 -0.10 0.29 -0.51 4.01 3.89 3dfhA1 GLY 117 HA3 0.18 0.25 0.96 -0.51 4.01 4.89 3dfhA1 LYS 118 H 0.18 0.08 0.11 -0.55 8.42 8.23 3dfhA1 LYS 118 HA 0.15 0.14 0.45 -0.75 4.32 4.30 3dfhA1 LYS 118 HB2 0.09 -0.06 0.08 -0.04 1.87 1.94 3dfhA1 LYS 118 HB3 0.03 0.14 -0.01 -0.04 1.79 1.92 3dfhA1 LYS 118 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.26 3dfhA1 LYS 118 HG3 0.22 -0.09 -0.04 -0.04 1.46 1.52 3dfhA1 LYS 118 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.57 3dfhA1 LYS 118 HD3 -0.06 0.15 0.05 -0.04 1.68 1.79 3dfhA1 LYS 118 HE2 0.10 -0.04 -0.01 -0.04 2.99 2.99 3dfhA1 LYS 118 HE3 0.06 0.05 0.02 -0.04 2.99 3.08 3dfhA1 SER 119 H 0.03 0.90 0.48 -0.55 8.46 9.32 3dfhA1 SER 119 HA 0.01 0.09 0.93 -0.75 4.49 4.77 3dfhA1 SER 119 HB2 -0.06 0.16 -0.18 -0.04 3.95 3.83 3dfhA1 SER 119 HB3 -0.08 -0.08 0.07 -0.04 3.93 3.79 3dfhA1 ARG 120 H -0.01 0.29 0.11 -0.55 8.46 8.29 3dfhA1 ARG 120 HA -0.03 0.05 0.63 -0.75 4.34 4.24 3dfhA1 ARG 120 HB2 -0.05 -0.07 0.12 -0.04 1.90 1.86 3dfhA1 ARG 120 HB3 -0.06 0.14 -0.22 -0.04 1.80 1.63 3dfhA1 ARG 120 HG2 -0.04 0.07 -0.03 -0.04 1.67 1.63 3dfhA1 ARG 120 HG3 -0.06 -0.15 -0.23 -0.04 1.67 1.18 3dfhA1 ARG 120 HD2 -0.03 0.08 -0.07 -0.04 3.22 3.16 3dfhA1 ARG 120 HD3 -0.02 0.12 0.09 -0.04 3.22 3.36 3dfhA1 ASP 121 H -0.07 0.16 0.16 -0.55 8.40 8.10 3dfhA1 ASP 121 HA -0.02 0.07 0.44 -0.75 4.63 4.36 3dfhA1 ASP 121 HB2 -0.11 0.03 0.03 -0.04 2.71 2.62 3dfhA1 ASP 121 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 3dfhA1 ALA 122 H -0.14 0.26 -0.08 -0.55 8.40 7.89 3dfhA1 ALA 122 HA -0.37 0.13 0.70 -0.75 4.34 4.05 3dfhA1 ALA 122 HB3 -0.82 0.00 -0.26 -0.04 1.41 0.29 3dfhA1 ILE 123 H -0.09 0.50 0.21 -0.55 8.25 8.32 3dfhA1 ILE 123 HA 0.02 0.31 0.86 -0.75 4.18 4.61 3dfhA1 ILE 123 HB -0.02 0.01 -0.24 -0.04 1.89 1.60 3dfhA1 ILE 123 HG12 -0.01 -0.17 -0.32 -0.04 1.49 0.95 3dfhA1 ILE 123 HG13 -0.04 0.18 -0.19 -0.04 1.21 1.11 3dfhA1 ILE 123 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 3dfhA1 ILE 123 HD13 -0.02 0.02 -0.35 -0.04 0.88 0.49 3dfhA1 PRO 124 HA -0.59 0.25 0.77 -0.51 4.44 4.36 3dfhA1 PRO 124 HB2 -0.40 -0.06 0.04 -0.04 2.28 1.82 3dfhA1 PRO 124 HB3 -0.39 0.05 0.17 -0.04 2.02 1.81 3dfhA1 PRO 124 HG2 -0.07 0.15 0.16 -0.04 2.03 2.24 3dfhA1 PRO 124 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3dfhA1 PRO 124 HD2 -0.02 0.25 0.18 -0.04 3.68 4.05 3dfhA1 PRO 124 HD3 0.12 0.15 0.09 -0.04 3.65 3.96 3dfhA1 VAL 125 H -0.24 0.67 0.35 -0.55 8.24 8.47 3dfhA1 VAL 125 HA -0.13 0.36 0.99 -0.75 4.13 4.59 3dfhA1 VAL 125 HB 0.11 -0.08 -0.08 -0.04 2.12 2.02 3dfhA1 VAL 125 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 3dfhA1 VAL 125 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.55 3dfhA1 TYR 126 H -0.25 0.44 0.21 -0.55 8.29 8.14 3dfhA1 TYR 126 HA -0.25 0.36 1.01 -0.75 4.56 4.93 3dfhA1 TYR 126 HB2 -0.29 -0.02 -0.23 -0.04 3.06 2.47 3dfhA1 TYR 126 HB3 -0.32 0.02 -0.12 -0.04 2.98 2.52 3dfhA1 TYR 126 HD2 -0.35 0.16 -0.29 -0.04 7.15 6.64 3dfhA1 TYR 126 HE2 -0.21 0.01 -0.22 -0.04 6.85 6.39 3dfhA1 THR 127 H -0.43 0.40 0.29 -0.55 8.28 7.99 3dfhA1 THR 127 HA -0.68 0.17 0.90 -0.75 4.39 4.03 3dfhA1 THR 127 HB -1.63 -0.11 0.14 -0.04 4.32 2.69 3dfhA1 THR 127 HG23 -1.56 0.02 -0.16 -0.04 1.22 -0.53 3dfhA1 HIS 128 H -0.42 0.23 0.13 -0.55 8.41 7.80 3dfhA1 HIS 128 HA -0.06 0.25 0.99 -0.75 4.63 5.05 3dfhA1 HIS 128 HB2 0.01 -0.02 0.14 -0.04 3.26 3.35 3dfhA1 HIS 128 HB3 0.00 0.00 -0.04 -0.04 3.20 3.13 3dfhA1 HIS 128 HD2 0.09 -0.02 -0.10 -0.04 6.97 6.90 3dfhA1 HIS 128 HE1 -0.19 0.36 0.07 -0.04 7.75 7.94 3dfhA1 ALA 129 H 0.01 0.88 0.19 -0.55 8.40 8.93 3dfhA1 ALA 129 HA 0.17 0.15 0.93 -0.75 4.34 4.83 3dfhA1 ALA 129 HB3 0.09 0.01 0.00 -0.04 1.41 1.47 3dfhA1 THR 130 H -0.02 0.25 0.01 -0.55 8.28 7.98 3dfhA1 THR 130 HA -0.17 0.32 1.08 -0.75 4.39 4.87 3dfhA1 THR 130 HB -0.39 -0.03 0.06 -0.04 4.32 3.93 3dfhA1 THR 130 HG23 -1.07 -0.01 -0.31 -0.04 1.22 -0.20 3dfhA1 SER 131 H -0.19 0.64 0.27 -0.55 8.46 8.63 3dfhA1 SER 131 HA -0.06 0.13 0.51 -0.75 4.49 4.32 3dfhA1 SER 131 HB2 -0.01 0.21 -0.24 -0.04 3.95 3.88 3dfhA1 SER 131 HB3 -0.05 0.09 -0.19 -0.04 3.93 3.74 3dfhA1 ASP 132 H 0.17 0.19 0.16 -0.55 8.40 8.38 3dfhA1 ASP 132 HA 0.09 0.09 0.55 -0.75 4.63 4.61 3dfhA1 ASP 132 HB2 0.15 0.01 0.14 -0.04 2.71 2.97 3dfhA1 ASP 132 HB3 0.09 0.06 0.13 -0.04 2.70 2.94 3dfhA1 THR 133 H 0.00 0.04 -0.20 -0.55 8.28 7.58 3dfhA1 THR 133 HA -0.03 0.32 0.92 -0.75 4.39 4.85 3dfhA1 THR 133 HB -0.04 0.00 0.08 -0.04 4.32 4.32 3dfhA1 THR 133 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 3dfhA1 MET 134 H -0.11 0.23 0.12 -0.55 8.47 8.17 3dfhA1 MET 134 HA -0.28 0.15 0.43 -0.75 4.52 4.06 3dfhA1 MET 134 HB2 -0.19 -0.02 0.15 -0.04 2.15 2.05 3dfhA1 MET 134 HB3 -0.56 0.08 -0.00 -0.04 2.03 1.51 3dfhA1 MET 134 HG2 -0.09 -0.01 0.02 -0.04 2.63 2.51 3dfhA1 MET 134 HG3 -0.08 0.08 -0.01 -0.04 2.56 2.52 3dfhA1 MET 134 HE3 -0.05 0.03 0.01 -0.04 2.10 2.04 3dfhA1 GLU 135 H -0.18 0.11 -0.07 -0.55 8.60 7.91 3dfhA1 GLU 135 HA -0.14 0.12 0.34 -0.75 4.29 3.86 3dfhA1 GLU 135 HB2 -0.04 -0.08 0.03 -0.04 2.09 1.96 3dfhA1 GLU 135 HB3 0.00 0.07 -0.10 -0.04 1.99 1.93 3dfhA1 GLU 135 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 3dfhA1 GLU 135 HG3 0.02 0.06 0.01 -0.04 2.34 2.38 3dfhA1 GLY 136 H -0.08 0.04 -0.38 -0.55 8.43 7.46 3dfhA1 GLY 136 HA2 -0.01 0.09 0.37 -0.51 4.01 3.96 3dfhA1 GLY 136 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.70 3dfhA1 ILE 137 H -0.15 0.37 -0.38 -0.55 8.25 7.55 3dfhA1 ILE 137 HA -0.01 0.02 0.37 -0.75 4.18 3.80 3dfhA1 ILE 137 HB -0.17 0.14 0.15 -0.04 1.89 1.97 3dfhA1 ILE 137 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.26 3dfhA1 ILE 137 HG13 -0.08 -0.02 -0.07 -0.04 1.21 1.00 3dfhA1 ILE 137 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 3dfhA1 ILE 137 HD13 -0.08 -0.00 -0.19 -0.04 0.88 0.57 3dfhA1 TYR 138 H -0.15 0.49 -0.05 -0.55 8.29 8.03 3dfhA1 TYR 138 HA 0.17 0.06 0.31 -0.75 4.56 4.34 3dfhA1 TYR 138 HB2 0.06 0.08 0.14 -0.04 3.06 3.30 3dfhA1 TYR 138 HB3 0.14 0.01 -0.02 -0.04 2.98 3.07 3dfhA1 TYR 138 HD2 0.13 -0.03 -0.07 -0.04 7.15 7.14 3dfhA1 TYR 138 HE2 0.04 0.01 -0.10 -0.04 6.85 6.75 3dfhA1 ASP 139 H 0.10 0.49 -0.19 -0.55 8.40 8.26 3dfhA1 ASP 139 HA 0.03 0.04 0.38 -0.75 4.63 4.33 3dfhA1 ASP 139 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 3dfhA1 ASP 139 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.57 3dfhA1 LEU 140 H -0.02 0.42 -0.23 -0.55 8.37 7.99 3dfhA1 LEU 140 HA -0.28 0.02 0.55 -0.75 4.35 3.88 3dfhA1 LEU 140 HB2 0.01 0.09 0.16 -0.04 1.64 1.86 3dfhA1 LEU 140 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 3dfhA1 LEU 140 HG -0.03 0.10 0.09 -0.04 1.64 1.76 3dfhA1 LEU 140 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 3dfhA1 LEU 140 HD23 -0.09 -0.00 0.05 -0.04 0.89 0.81 3dfhA1 VAL 141 H -0.02 0.71 -0.10 -0.55 8.24 8.27 3dfhA1 VAL 141 HA -0.12 -0.03 0.28 -0.75 4.13 3.52 3dfhA1 VAL 141 HB -0.07 0.08 0.14 -0.04 2.12 2.23 3dfhA1 VAL 141 HG13 -0.89 0.00 -0.17 -0.04 0.97 -0.12 3dfhA1 VAL 141 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 3dfhA1 GLU 142 H -0.09 0.60 -0.23 -0.55 8.60 8.34 3dfhA1 GLU 142 HA -0.13 0.03 0.26 -0.75 4.29 3.70 3dfhA1 GLU 142 HB2 -0.01 0.07 0.11 -0.04 2.09 2.21 3dfhA1 GLU 142 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 3dfhA1 GLU 142 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 3dfhA1 GLU 142 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.29 3dfhA1 GLY 143 H -0.21 0.43 -0.21 -0.55 8.43 7.90 3dfhA1 GLY 143 HA2 -0.12 0.01 0.43 -0.51 4.01 3.82 3dfhA1 GLY 143 HA3 -0.29 0.02 0.33 -0.51 4.01 3.56 3dfhA1 PHE 144 H -0.35 0.52 -0.21 -0.55 8.34 7.75 3dfhA1 PHE 144 HA 0.04 -0.04 0.30 -0.75 4.62 4.17 3dfhA1 PHE 144 HB2 -0.24 0.14 0.05 -0.04 3.15 3.05 3dfhA1 PHE 144 HB3 -0.17 -0.07 -0.06 -0.04 3.06 2.72 3dfhA1 PHE 144 HD2 -0.24 0.00 -0.17 -0.04 7.28 6.84 3dfhA1 PHE 144 HE2 -0.13 0.00 -0.15 -0.04 7.38 7.07 3dfhA1 PHE 144 HZ -0.04 0.03 0.04 -0.04 7.32 7.31 3dfhA1 LEU 145 H -0.08 0.67 -0.04 -0.55 8.37 8.38 3dfhA1 LEU 145 HA -0.03 0.19 0.43 -0.75 4.35 4.19 3dfhA1 LEU 145 HB2 -0.09 0.00 0.09 -0.04 1.64 1.60 3dfhA1 LEU 145 HB3 -0.05 -0.02 0.00 -0.04 1.64 1.54 3dfhA1 LEU 145 HG -0.37 0.09 -0.09 -0.04 1.64 1.24 3dfhA1 LEU 145 HD13 -0.23 -0.03 -0.12 -0.04 0.93 0.51 3dfhA1 LEU 145 HD23 -0.14 0.03 -0.10 -0.04 0.89 0.63 3dfhA1 GLU 146 H -0.03 0.52 -0.23 -0.55 8.60 8.32 3dfhA1 GLU 146 HA -0.01 0.01 0.28 -0.75 4.29 3.81 3dfhA1 GLU 146 HB2 -0.02 0.16 0.17 -0.04 2.09 2.36 3dfhA1 GLU 146 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 3dfhA1 GLU 146 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 3dfhA1 GLU 146 HG3 -0.02 0.14 0.07 -0.04 2.34 2.48 3dfhA1 LYS 147 H 0.06 0.35 -0.29 -0.55 8.42 7.98 3dfhA1 LYS 147 HA -0.02 0.08 0.77 -0.75 4.32 4.40 3dfhA1 LYS 147 HB2 0.26 0.10 0.12 -0.04 1.87 2.31 3dfhA1 LYS 147 HB3 -0.05 -0.12 0.13 -0.04 1.79 1.71 3dfhA1 LYS 147 HG2 0.13 -0.07 0.03 -0.04 1.46 1.51 3dfhA1 LYS 147 HG3 0.04 0.00 0.03 -0.04 1.46 1.50 3dfhA1 LYS 147 HD2 0.04 0.21 0.03 -0.04 1.69 1.93 3dfhA1 LYS 147 HD3 0.14 -0.07 -0.08 -0.04 1.68 1.63 3dfhA1 LYS 147 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3dfhA1 LYS 147 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3dfhA1 GLY 148 H -0.02 0.71 -0.27 -0.55 8.43 8.30 3dfhA1 GLY 148 HA2 -0.05 0.07 0.28 -0.51 4.01 3.80 3dfhA1 GLY 148 HA3 -0.12 -0.02 0.41 -0.51 4.01 3.77 3dfhA1 TYR 149 H -0.10 0.18 -0.30 -0.55 8.29 7.52 3dfhA1 TYR 149 HA -0.09 0.05 0.65 -0.75 4.56 4.41 3dfhA1 TYR 149 HB2 -0.10 0.01 -0.11 -0.04 3.06 2.82 3dfhA1 TYR 149 HB3 -0.17 -0.01 0.03 -0.04 2.98 2.79 3dfhA1 TYR 149 HD2 -0.08 0.23 0.03 -0.04 7.15 7.29 3dfhA1 TYR 149 HE2 -0.13 -0.01 -0.10 -0.04 6.85 6.56 3dfhA1 LYS 150 H 0.12 0.12 0.27 -0.55 8.42 8.38 3dfhA1 LYS 150 HA -0.00 0.27 0.84 -0.75 4.32 4.68 3dfhA1 LYS 150 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 3dfhA1 LYS 150 HB3 -0.16 -0.02 0.18 -0.04 1.79 1.75 3dfhA1 LYS 150 HG2 -0.01 0.18 -0.12 -0.04 1.46 1.46 3dfhA1 LYS 150 HG3 0.01 -0.04 0.02 -0.04 1.46 1.40 3dfhA1 LYS 150 HD2 -0.02 0.09 0.12 -0.04 1.69 1.85 3dfhA1 LYS 150 HD3 -0.00 0.14 -0.19 -0.04 1.68 1.59 3dfhA1 LYS 150 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 3dfhA1 LYS 150 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3dfhA1 HIS 151 H 0.14 0.14 0.20 -0.55 8.41 8.34 3dfhA1 HIS 151 HA 0.00 0.29 0.87 -0.75 4.63 5.05 3dfhA1 HIS 151 HB2 -0.17 -0.06 0.04 -0.04 3.26 3.04 3dfhA1 HIS 151 HB3 -0.41 -0.02 -0.04 -0.04 3.20 2.69 3dfhA1 HIS 151 HD2 -1.44 -0.04 -0.08 -0.04 6.97 5.37 3dfhA1 HIS 151 HE1 -0.10 0.05 -0.03 -0.04 7.75 7.62 3dfhA1 ILE 152 H 0.10 0.74 0.25 -0.55 8.25 8.79 3dfhA1 ILE 152 HA -0.20 0.02 0.92 -0.75 4.18 4.16 3dfhA1 ILE 152 HB -0.11 0.04 -0.11 -0.04 1.89 1.67 3dfhA1 ILE 152 HG12 -0.38 -0.01 -0.30 -0.04 1.49 0.76 3dfhA1 ILE 152 HG13 -0.25 -0.08 -0.78 -0.04 1.21 0.05 3dfhA1 ILE 152 HG23 -0.22 -0.02 -0.33 -0.04 0.93 0.32 3dfhA1 ILE 152 HD13 -0.83 0.02 -0.20 -0.04 0.88 -0.18 3dfhA1 ARG 153 H -0.15 0.76 0.27 -0.55 8.46 8.79 3dfhA1 ARG 153 HA -0.14 0.18 0.86 -0.75 4.34 4.49 3dfhA1 ARG 153 HB2 -0.19 0.03 0.03 -0.04 1.90 1.72 3dfhA1 ARG 153 HB3 -0.02 -0.09 0.13 -0.04 1.80 1.78 3dfhA1 ARG 153 HG2 -0.05 0.09 -0.30 -0.04 1.67 1.36 3dfhA1 ARG 153 HG3 -0.19 -0.06 -0.33 -0.04 1.67 1.05 3dfhA1 ARG 153 HD2 -0.02 -0.10 -0.19 -0.04 3.22 2.88 3dfhA1 ARG 153 HD3 0.07 0.02 -0.16 -0.04 3.22 3.11 3dfhA1 CYS 154 H -0.02 0.73 0.36 -0.55 8.50 9.02 3dfhA1 CYS 154 HA -0.01 0.35 0.97 -0.75 4.58 5.14 3dfhA1 CYS 154 HB2 -0.13 0.03 0.11 -0.04 2.97 2.94 3dfhA1 CYS 154 HB3 -0.05 -0.05 -0.05 -0.04 2.97 2.78 3dfhA1 GLN 155 H -0.03 0.54 0.36 -0.55 8.47 8.80 3dfhA1 GLN 155 HA 0.19 0.16 0.91 -0.75 4.36 4.87 3dfhA1 GLN 155 HB2 -0.09 -0.14 0.04 -0.04 2.15 1.92 3dfhA1 GLN 155 HB3 0.04 0.18 -0.03 -0.04 2.02 2.16 3dfhA1 GLN 155 HG2 -0.01 -0.04 -0.43 -0.04 2.40 1.88 3dfhA1 GLN 155 HG3 0.00 -0.05 -0.12 -0.04 2.39 2.19 3dfhA1 GLN 155 HE21 -0.46 0.42 0.12 -0.04 6.97 7.00 3dfhA1 GLN 155 HE22 -0.00 0.05 0.00 -0.04 7.69 7.69 3dfhA1 LEU 156 H 0.09 0.21 0.07 -0.55 8.37 8.19 3dfhA1 LEU 156 HA -0.04 0.22 0.86 -0.75 4.35 4.64 3dfhA1 LEU 156 HB2 -0.04 -0.02 0.00 -0.04 1.64 1.55 3dfhA1 LEU 156 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 3dfhA1 LEU 156 HG 0.02 0.02 -0.20 -0.04 1.64 1.43 3dfhA1 LEU 156 HD13 -0.04 0.03 -0.29 -0.04 0.93 0.59 3dfhA1 LEU 156 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 3dfhA1 GLY 157 H -0.03 0.45 -0.03 -0.55 8.43 8.28 3dfhA1 GLY 157 HA2 0.13 -0.10 0.28 -0.51 4.01 3.81 3dfhA1 GLY 157 HA3 0.10 0.19 0.67 -0.51 4.01 4.46 3dfhA1 PHE 158 H 0.41 0.07 -0.07 -0.55 8.34 8.20 3dfhA1 PHE 158 HA 0.05 0.12 -0.02 -0.75 4.62 4.02 3dfhA1 PHE 158 HB2 0.01 0.00 0.04 -0.04 3.15 3.16 3dfhA1 PHE 158 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 3dfhA1 PHE 158 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 3dfhA1 PHE 158 HE2 0.02 -0.07 -0.03 -0.04 7.38 7.25 3dfhA1 PHE 158 HZ 0.02 0.06 0.00 -0.04 7.32 7.36 3dfhA1 ASP 179 HA 0.05 0.06 0.30 -0.75 4.63 4.29 3dfhA1 ASP 179 HB2 0.03 0.07 0.10 -0.04 2.71 2.88 3dfhA1 ASP 179 HB3 0.04 -0.06 0.16 -0.04 2.70 2.81 3dfhA1 GLN 180 H 0.06 0.17 0.16 -0.55 8.47 8.32 3dfhA1 GLN 180 HA 0.11 0.18 0.72 -0.75 4.36 4.62 3dfhA1 GLN 180 HB2 0.09 -0.05 0.15 -0.04 2.15 2.31 3dfhA1 GLN 180 HB3 0.09 -0.02 0.03 -0.04 2.02 2.08 3dfhA1 GLN 180 HG2 -0.04 0.27 0.13 -0.04 2.40 2.73 3dfhA1 GLN 180 HG3 0.01 -0.04 0.09 -0.04 2.39 2.40 3dfhA1 GLN 180 HE21 -0.68 -0.13 0.05 -0.04 6.97 6.17 3dfhA1 GLN 180 HE22 -0.29 0.75 0.24 -0.04 7.69 8.34 3dfhA1 ASP 181 H 0.07 0.18 0.04 -0.55 8.40 8.15 3dfhA1 ASP 181 HA 0.06 0.09 0.48 -0.75 4.63 4.51 3dfhA1 ASP 181 HB2 0.05 0.08 0.13 -0.04 2.71 2.92 3dfhA1 ASP 181 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 3dfhA1 GLN 182 H 0.06 0.29 -0.15 -0.55 8.47 8.13 3dfhA1 GLN 182 HA 0.04 0.05 0.44 -0.75 4.36 4.14 3dfhA1 GLN 182 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 3dfhA1 GLN 182 HB3 0.07 0.09 0.08 -0.04 2.02 2.22 3dfhA1 GLN 182 HG2 0.04 -0.01 -0.04 -0.04 2.40 2.35 3dfhA1 GLN 182 HG3 0.03 -0.02 0.05 -0.04 2.39 2.42 3dfhA1 GLN 182 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 3dfhA1 GLN 182 HE22 0.06 0.04 -0.06 -0.04 7.69 7.67 3dfhA1 TYR 183 H 0.17 0.41 -0.33 -0.55 8.29 8.00 3dfhA1 TYR 183 HA 0.02 0.05 0.49 -0.75 4.56 4.37 3dfhA1 TYR 183 HB2 0.01 0.02 0.20 -0.04 3.06 3.25 3dfhA1 TYR 183 HB3 -0.01 0.05 0.21 -0.04 2.98 3.19 3dfhA1 TYR 183 HD2 -0.03 0.03 0.01 -0.04 7.15 7.12 3dfhA1 TYR 183 HE2 -0.06 -0.02 -0.04 -0.04 6.85 6.70 3dfhA1 MET 184 H 0.02 0.61 -0.18 -0.55 8.47 8.36 3dfhA1 MET 184 HA -0.51 0.03 0.42 -0.75 4.52 3.70 3dfhA1 MET 184 HB2 0.03 0.07 0.20 -0.04 2.15 2.40 3dfhA1 MET 184 HB3 0.09 -0.02 -0.03 -0.04 2.03 2.02 3dfhA1 MET 184 HG2 -0.26 -0.02 0.01 -0.04 2.63 2.33 3dfhA1 MET 184 HG3 0.00 0.05 0.02 -0.04 2.56 2.59 3dfhA1 MET 184 HE3 0.08 -0.01 -0.07 -0.04 2.10 2.06 3dfhA1 ASP 185 H -0.00 0.67 -0.06 -0.55 8.40 8.47 3dfhA1 ASP 185 HA 0.03 0.03 0.46 -0.75 4.63 4.39 3dfhA1 ASP 185 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 3dfhA1 ASP 185 HB3 0.02 -0.04 0.02 -0.04 2.70 2.65 3dfhA1 ASN 186 H -0.04 0.66 -0.15 -0.55 8.53 8.46 3dfhA1 ASN 186 HA -0.02 -0.01 0.40 -0.75 4.76 4.38 3dfhA1 ASN 186 HB2 -0.01 0.15 0.22 -0.04 2.88 3.19 3dfhA1 ASN 186 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 3dfhA1 ASN 186 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.92 3dfhA1 ASN 186 HD22 0.06 0.04 -0.05 -0.04 7.74 7.75 3dfhA1 THR 187 H -0.19 0.61 -0.13 -0.55 8.28 8.02 3dfhA1 THR 187 HA -0.11 -0.03 0.46 -0.75 4.39 3.95 3dfhA1 THR 187 HB -0.27 0.11 0.18 -0.04 4.32 4.30 3dfhA1 THR 187 HG23 -0.24 -0.02 -0.03 -0.04 1.22 0.89 3dfhA1 LEU 188 H 0.03 0.51 -0.21 -0.55 8.37 8.16 3dfhA1 LEU 188 HA 0.08 0.03 0.34 -0.75 4.35 4.05 3dfhA1 LEU 188 HB2 0.05 0.05 0.14 -0.04 1.64 1.85 3dfhA1 LEU 188 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 3dfhA1 LEU 188 HG 0.23 0.13 0.05 -0.04 1.64 2.01 3dfhA1 LEU 188 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 3dfhA1 LEU 188 HD23 -0.15 0.02 -0.14 -0.04 0.89 0.57 3dfhA1 THR 189 H -0.01 0.58 -0.15 -0.55 8.28 8.15 3dfhA1 THR 189 HA -0.04 0.01 0.56 -0.75 4.39 4.17 3dfhA1 THR 189 HB -0.02 0.06 0.19 -0.04 4.32 4.51 3dfhA1 THR 189 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 3dfhA1 MET 190 H -0.06 0.79 -0.03 -0.55 8.47 8.62 3dfhA1 MET 190 HA -0.07 -0.09 0.44 -0.75 4.52 4.04 3dfhA1 MET 190 HB2 -0.10 0.00 0.12 -0.04 2.15 2.13 3dfhA1 MET 190 HB3 -0.20 0.17 0.18 -0.04 2.03 2.15 3dfhA1 MET 190 HG2 -0.20 0.01 -0.19 -0.04 2.63 2.22 3dfhA1 MET 190 HG3 -0.10 -0.10 -0.08 -0.04 2.56 2.24 3dfhA1 MET 190 HE3 -0.68 0.04 -0.06 -0.04 2.10 1.36 3dfhA1 PHE 191 H -0.07 0.61 -0.09 -0.55 8.34 8.24 3dfhA1 PHE 191 HA -0.19 0.00 0.37 -0.75 4.62 4.05 3dfhA1 PHE 191 HB2 -0.44 0.07 0.20 -0.04 3.15 2.93 3dfhA1 PHE 191 HB3 -0.76 0.03 -0.01 -0.04 3.06 2.28 3dfhA1 PHE 191 HD2 -0.12 0.12 -0.02 -0.04 7.28 7.22 3dfhA1 PHE 191 HE2 -0.13 -0.01 -0.07 -0.04 7.38 7.12 3dfhA1 PHE 191 HZ 0.07 -0.06 -0.18 -0.04 7.32 7.11 3dfhA1 LYS 192 H -0.45 0.65 -0.06 -0.55 8.42 8.02 3dfhA1 LYS 192 HA -0.37 0.04 0.45 -0.75 4.32 3.68 3dfhA1 LYS 192 HB2 -0.21 0.01 0.12 -0.04 1.87 1.75 3dfhA1 LYS 192 HB3 -0.14 0.10 0.23 -0.04 1.79 1.94 3dfhA1 LYS 192 HG2 -0.01 -0.03 -0.19 -0.04 1.46 1.20 3dfhA1 LYS 192 HG3 0.08 -0.02 0.02 -0.04 1.46 1.50 3dfhA1 LYS 192 HD2 0.10 0.03 -0.01 -0.04 1.69 1.77 3dfhA1 LYS 192 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 3dfhA1 LYS 192 HE2 0.09 0.02 -0.01 -0.04 2.99 3.06 3dfhA1 LYS 192 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.98 3dfhA1 SER 193 H -0.08 0.70 -0.08 -0.55 8.46 8.46 3dfhA1 SER 193 HA -0.01 0.00 0.46 -0.75 4.49 4.19 3dfhA1 SER 193 HB2 0.07 0.07 0.12 -0.04 3.95 4.17 3dfhA1 SER 193 HB3 0.14 -0.10 0.04 -0.04 3.93 3.97 3dfhA1 LEU 194 H -0.02 0.65 -0.13 -0.55 8.37 8.32 3dfhA1 LEU 194 HA 0.17 -0.07 0.29 -0.75 4.35 3.99 3dfhA1 LEU 194 HB2 -0.05 0.15 0.11 -0.04 1.64 1.81 3dfhA1 LEU 194 HB3 0.12 -0.01 -0.05 -0.04 1.64 1.66 3dfhA1 LEU 194 HG 0.08 0.11 0.04 -0.04 1.64 1.83 3dfhA1 LEU 194 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.66 3dfhA1 LEU 194 HD23 0.46 -0.04 -0.09 -0.04 0.89 1.18 3dfhA1 ARG 195 H -0.03 0.59 -0.05 -0.55 8.46 8.41 3dfhA1 ARG 195 HA -0.03 0.18 0.60 -0.75 4.34 4.34 3dfhA1 ARG 195 HB2 0.06 0.06 0.16 -0.04 1.90 2.14 3dfhA1 ARG 195 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 3dfhA1 ARG 195 HG2 0.07 0.06 0.11 -0.04 1.67 1.87 3dfhA1 ARG 195 HG3 0.22 -0.02 0.06 -0.04 1.67 1.89 3dfhA1 ARG 195 HD2 -0.00 -0.09 0.04 -0.04 3.22 3.13 3dfhA1 ARG 195 HD3 -0.07 0.05 0.07 -0.04 3.22 3.24 3dfhA1 GLU 196 H -0.03 0.49 -0.17 -0.55 8.60 8.35 3dfhA1 GLU 196 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 3dfhA1 GLU 196 HB2 -0.04 0.11 0.27 -0.04 2.09 2.39 3dfhA1 GLU 196 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.83 3dfhA1 GLU 196 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 3dfhA1 GLU 196 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 3dfhA1 LYS 197 H -0.17 0.72 -0.01 -0.55 8.42 8.41 3dfhA1 LYS 197 HA -0.31 0.01 0.45 -0.75 4.32 3.71 3dfhA1 LYS 197 HB2 -0.53 -0.07 0.08 -0.04 1.87 1.31 3dfhA1 LYS 197 HB3 -0.79 0.04 0.13 -0.04 1.79 1.13 3dfhA1 LYS 197 HG2 -2.40 0.01 -0.17 -0.04 1.46 -1.14 3dfhA1 LYS 197 HG3 -0.72 -0.01 0.01 -0.04 1.46 0.70 3dfhA1 LYS 197 HD2 -0.87 -0.03 -0.02 -0.04 1.69 0.73 3dfhA1 LYS 197 HD3 -1.63 -0.04 -0.04 -0.04 1.68 -0.08 3dfhA1 LYS 197 HE2 -0.70 -0.09 -0.04 -0.04 2.99 2.12 3dfhA1 LYS 197 HE3 -0.43 0.04 -0.05 -0.04 2.99 2.50 3dfhA1 TYR 198 H -0.10 0.74 -0.01 -0.55 8.29 8.37 3dfhA1 TYR 198 HA -0.01 0.15 0.80 -0.75 4.56 4.75 3dfhA1 TYR 198 HB2 0.02 0.16 -0.02 -0.04 3.06 3.18 3dfhA1 TYR 198 HB3 0.16 -0.10 0.05 -0.04 2.98 3.04 3dfhA1 TYR 198 HD2 0.10 0.07 -0.03 -0.04 7.15 7.25 3dfhA1 TYR 198 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 3dfhA1 GLY 199 H -0.03 0.62 -0.01 -0.55 8.43 8.46 3dfhA1 GLY 199 HA2 -0.03 0.10 0.42 -0.51 4.01 3.99 3dfhA1 GLY 199 HA3 -0.02 -0.10 0.43 -0.51 4.01 3.81 3dfhA1 ASN 200 H -0.04 0.08 0.22 -0.55 8.53 8.24 3dfhA1 ASN 200 HA -0.17 0.30 0.96 -0.75 4.76 5.10 3dfhA1 ASN 200 HB2 -0.07 -0.03 0.08 -0.04 2.88 2.82 3dfhA1 ASN 200 HB3 -0.14 0.02 0.16 -0.04 2.79 2.80 3dfhA1 ASN 200 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 3dfhA1 ASN 200 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 3dfhA1 GLN 201 H 0.00 0.61 0.01 -0.55 8.47 8.55 3dfhA1 GLN 201 HA 0.02 -0.00 0.53 -0.75 4.36 4.16 3dfhA1 GLN 201 HB2 0.23 0.03 0.07 -0.04 2.15 2.44 3dfhA1 GLN 201 HB3 0.15 -0.04 0.01 -0.04 2.02 2.10 3dfhA1 GLN 201 HG2 0.06 -0.06 0.08 -0.04 2.40 2.45 3dfhA1 GLN 201 HG3 0.07 0.06 0.14 -0.04 2.39 2.62 3dfhA1 GLN 201 HE21 0.16 -0.04 0.04 -0.04 6.97 7.08 3dfhA1 GLN 201 HE22 0.09 0.03 0.04 -0.04 7.69 7.81 3dfhA1 PHE 202 H -0.28 0.22 -0.36 -0.55 8.34 7.36 3dfhA1 PHE 202 HA -0.21 0.22 0.54 -0.75 4.62 4.41 3dfhA1 PHE 202 HB2 -0.15 -0.05 -0.28 -0.04 3.15 2.63 3dfhA1 PHE 202 HB3 -0.12 0.11 -0.23 -0.04 3.06 2.79 3dfhA1 PHE 202 HD2 -0.13 0.06 -0.33 -0.04 7.28 6.84 3dfhA1 PHE 202 HE2 -0.29 -0.03 -0.15 -0.04 7.38 6.87 3dfhA1 PHE 202 HZ -0.09 -0.07 -0.14 -0.04 7.32 6.98 3dfhA1 HIS 203 H -0.12 0.70 0.35 -0.55 8.41 8.79 3dfhA1 HIS 203 HA -0.14 0.19 0.80 -0.75 4.63 4.73 3dfhA1 HIS 203 HB2 -0.53 0.05 0.27 -0.04 3.26 3.01 3dfhA1 HIS 203 HB3 -0.19 -0.11 -0.05 -0.04 3.20 2.82 3dfhA1 HIS 203 HD2 -0.43 0.03 0.03 -0.04 6.97 6.55 3dfhA1 HIS 203 HE1 0.11 0.02 -0.00 -0.04 7.75 7.83 3dfhA1 ILE 204 H 0.04 0.28 0.22 -0.55 8.25 8.25 3dfhA1 ILE 204 HA 0.06 0.28 0.95 -0.75 4.18 4.72 3dfhA1 ILE 204 HB 0.22 -0.01 0.13 -0.04 1.89 2.19 3dfhA1 ILE 204 HG12 -0.44 -0.02 -0.19 -0.04 1.49 0.80 3dfhA1 ILE 204 HG13 -0.27 0.10 -0.00 -0.04 1.21 1.00 3dfhA1 ILE 204 HG23 -0.22 -0.01 -0.06 -0.04 0.93 0.60 3dfhA1 ILE 204 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.71 3dfhA1 LEU 205 H -0.11 0.54 0.29 -0.55 8.37 8.55 3dfhA1 LEU 205 HA -0.17 0.24 1.08 -0.75 4.35 4.74 3dfhA1 LEU 205 HB2 -0.43 -0.08 -0.05 -0.04 1.64 1.03 3dfhA1 LEU 205 HB3 -0.66 -0.03 -0.03 -0.04 1.64 0.89 3dfhA1 LEU 205 HG -0.85 0.01 -0.17 -0.04 1.64 0.59 3dfhA1 LEU 205 HD13 -0.43 -0.02 -0.37 -0.04 0.93 0.07 3dfhA1 LEU 205 HD23 -1.28 -0.01 -0.20 -0.04 0.89 -0.64 3dfhA1 HIS 206 H 0.05 0.51 0.31 -0.55 8.41 8.74 3dfhA1 HIS 206 HA 0.00 0.09 0.65 -0.75 4.63 4.62 3dfhA1 HIS 206 HB2 0.13 0.17 -0.10 -0.04 3.26 3.42 3dfhA1 HIS 206 HB3 0.44 -0.01 0.01 -0.04 3.20 3.59 3dfhA1 HIS 206 HD2 0.31 -0.09 -0.29 -0.04 6.97 6.85 3dfhA1 HIS 206 HE1 0.18 -0.06 0.07 -0.04 7.75 7.90 3dfhA1 ASP 207 H -0.59 0.27 0.07 -0.55 8.40 7.60 3dfhA1 ASP 207 HA -0.12 0.05 0.97 -0.75 4.63 4.78 3dfhA1 ASP 207 HB2 -0.16 0.02 -0.07 -0.04 2.71 2.46 3dfhA1 ASP 207 HB3 -0.58 0.06 0.07 -0.04 2.70 2.21 3dfhA1 VAL 208 H -0.03 0.69 0.20 -0.55 8.24 8.55 3dfhA1 VAL 208 HA 0.09 0.12 0.42 -0.75 4.13 4.00 3dfhA1 VAL 208 HB 0.05 0.14 -0.16 -0.04 2.12 2.12 3dfhA1 VAL 208 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.86 3dfhA1 VAL 208 HG23 0.19 0.01 -0.08 -0.04 0.95 1.02 3dfhA1 HIS 209 H -0.20 0.02 -0.24 -0.55 8.41 7.44 3dfhA1 HIS 209 HA -0.03 -0.08 0.25 -0.75 4.63 4.01 3dfhA1 HIS 209 HB2 -0.13 0.22 -0.21 -0.04 3.26 3.10 3dfhA1 HIS 209 HB3 -0.08 -0.02 0.16 -0.04 3.20 3.22 3dfhA1 HIS 209 HD2 -0.08 0.09 -0.12 -0.04 6.97 6.82 3dfhA1 HIS 209 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 3dfhA1 GLU 210 H 0.00 0.55 -0.18 -0.55 8.60 8.43 3dfhA1 GLU 210 HA -0.02 0.03 -0.03 -0.75 4.29 3.51 3dfhA1 GLU 210 HB2 -0.02 0.17 -0.09 -0.04 2.09 2.10 3dfhA1 GLU 210 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.88 3dfhA1 GLU 210 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 3dfhA1 GLU 210 HG3 0.05 -0.12 -0.50 -0.04 2.34 1.72 3dfhA1 ARG 211 H -0.11 0.31 -0.34 -0.55 8.46 7.76 3dfhA1 ARG 211 HA -0.17 0.33 1.13 -0.75 4.34 4.87 3dfhA1 ARG 211 HB2 -0.22 -0.11 0.14 -0.04 1.90 1.67 3dfhA1 ARG 211 HB3 -0.18 0.05 -0.03 -0.04 1.80 1.60 3dfhA1 ARG 211 HG2 -0.34 0.35 0.09 -0.04 1.67 1.73 3dfhA1 ARG 211 HG3 -0.63 -0.12 -0.03 -0.04 1.67 0.85 3dfhA1 ARG 211 HD2 -0.60 -0.09 -0.04 -0.04 3.22 2.45 3dfhA1 ARG 211 HD3 -0.24 -0.03 -0.03 -0.04 3.22 2.88 3dfhA1 LEU 212 H -0.11 0.13 -0.27 -0.55 8.37 7.57 3dfhA1 LEU 212 HA -0.11 0.09 0.83 -0.75 4.35 4.40 3dfhA1 LEU 212 HB2 -0.03 0.13 0.02 -0.04 1.64 1.72 3dfhA1 LEU 212 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.49 3dfhA1 LEU 212 HG -0.02 -0.05 -0.11 -0.04 1.64 1.42 3dfhA1 LEU 212 HD13 -0.11 0.03 -0.13 -0.04 0.93 0.67 3dfhA1 LEU 212 HD23 0.09 0.03 -0.17 -0.04 0.89 0.79 3dfhA1 PHE 213 H -0.03 0.08 0.16 -0.55 8.34 8.00 3dfhA1 PHE 213 HA -0.14 0.22 0.72 -0.75 4.62 4.67 3dfhA1 PHE 213 HB2 -0.10 -0.12 0.12 -0.04 3.15 3.01 3dfhA1 PHE 213 HB3 -0.17 0.02 0.16 -0.04 3.06 3.03 3dfhA1 PHE 213 HD2 -0.06 -0.02 0.10 -0.04 7.28 7.25 3dfhA1 PHE 213 HE2 -0.03 0.01 0.03 -0.04 7.38 7.35 3dfhA1 PHE 213 HZ -0.02 0.02 0.02 -0.04 7.32 7.29 3dfhA1 PRO 214 HA -0.28 0.13 0.27 -0.51 4.44 4.06 3dfhA1 PRO 214 HB2 -1.99 0.02 0.08 -0.04 2.28 0.35 3dfhA1 PRO 214 HB3 -1.65 0.07 0.09 -0.04 2.02 0.49 3dfhA1 PRO 214 HG2 -0.98 0.07 0.11 -0.04 2.03 1.19 3dfhA1 PRO 214 HG3 -0.58 0.09 0.11 -0.04 2.03 1.62 3dfhA1 PRO 214 HD2 -0.24 0.08 0.23 -0.04 3.68 3.71 3dfhA1 PRO 214 HD3 -0.08 0.19 0.27 -0.04 3.65 3.99 3dfhA1 ASN 215 H -0.29 0.13 -0.11 -0.55 8.53 7.72 3dfhA1 ASN 215 HA -0.04 0.13 0.40 -0.75 4.76 4.50 3dfhA1 ASN 215 HB2 0.00 0.07 0.06 -0.04 2.88 2.97 3dfhA1 ASN 215 HB3 -0.08 0.03 0.09 -0.04 2.79 2.78 3dfhA1 ASN 215 HD21 -0.03 0.00 -0.04 -0.04 7.03 6.92 3dfhA1 ASN 215 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.68 3dfhA1 GLN 216 H 0.02 0.06 -0.34 -0.55 8.47 7.66 3dfhA1 GLN 216 HA 0.07 0.08 0.58 -0.75 4.36 4.33 3dfhA1 GLN 216 HB2 0.08 0.08 0.11 -0.04 2.15 2.38 3dfhA1 GLN 216 HB3 0.09 0.03 0.03 -0.04 2.02 2.12 3dfhA1 GLN 216 HG2 0.08 0.05 0.00 -0.04 2.40 2.49 3dfhA1 GLN 216 HG3 0.11 -0.09 0.03 -0.04 2.39 2.39 3dfhA1 GLN 216 HE21 0.18 -0.02 0.03 -0.04 6.97 7.13 3dfhA1 GLN 216 HE22 0.11 0.03 0.00 -0.04 7.69 7.79 3dfhA1 ALA 217 H 0.01 0.58 -0.07 -0.55 8.40 8.37 3dfhA1 ALA 217 HA 0.14 0.01 0.42 -0.75 4.34 4.16 3dfhA1 ALA 217 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 3dfhA1 ILE 218 H 0.06 0.43 -0.31 -0.55 8.25 7.88 3dfhA1 ILE 218 HA 0.10 0.07 0.35 -0.75 4.18 3.95 3dfhA1 ILE 218 HB 0.10 0.06 0.10 -0.04 1.89 2.10 3dfhA1 ILE 218 HG12 0.18 -0.01 -0.09 -0.04 1.49 1.53 3dfhA1 ILE 218 HG13 0.13 0.11 0.03 -0.04 1.21 1.43 3dfhA1 ILE 218 HG23 0.09 0.01 -0.13 -0.04 0.93 0.86 3dfhA1 ILE 218 HD13 0.36 -0.03 -0.08 -0.04 0.88 1.09 3dfhA1 GLN 219 H 0.08 0.34 -0.13 -0.55 8.47 8.21 3dfhA1 GLN 219 HA 0.05 0.07 0.48 -0.75 4.36 4.20 3dfhA1 GLN 219 HB2 0.06 0.05 0.15 -0.04 2.15 2.37 3dfhA1 GLN 219 HB3 0.09 0.04 0.20 -0.04 2.02 2.32 3dfhA1 GLN 219 HG2 0.06 -0.01 -0.12 -0.04 2.40 2.29 3dfhA1 GLN 219 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 3dfhA1 GLN 219 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.92 3dfhA1 GLN 219 HE22 0.07 0.01 -0.06 -0.04 7.69 7.68 3dfhA1 PHE 220 H 0.23 0.72 -0.04 -0.55 8.34 8.70 3dfhA1 PHE 220 HA -0.00 -0.00 0.41 -0.75 4.62 4.27 3dfhA1 PHE 220 HB2 0.04 0.02 0.09 -0.04 3.15 3.25 3dfhA1 PHE 220 HB3 0.04 0.13 0.08 -0.04 3.06 3.27 3dfhA1 PHE 220 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 3dfhA1 PHE 220 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 3dfhA1 PHE 220 HZ -0.08 0.01 -0.09 -0.04 7.32 7.13 3dfhA1 ALA 221 H 0.13 0.56 -0.29 -0.55 8.40 8.25 3dfhA1 ALA 221 HA -0.12 -0.01 0.43 -0.75 4.34 3.89 3dfhA1 ALA 221 HB3 0.05 0.04 0.08 -0.04 1.41 1.55 3dfhA1 LYS 222 H -0.03 0.46 -0.19 -0.55 8.42 8.11 3dfhA1 LYS 222 HA -0.07 0.05 0.58 -0.75 4.32 4.13 3dfhA1 LYS 222 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 3dfhA1 LYS 222 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 3dfhA1 LYS 222 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.38 3dfhA1 LYS 222 HG3 0.01 0.19 0.07 -0.04 1.46 1.69 3dfhA1 LYS 222 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 3dfhA1 LYS 222 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 3dfhA1 LYS 222 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.94 3dfhA1 LYS 222 HE3 -0.00 0.16 0.01 -0.04 2.99 3.12 3dfhA1 GLU 223 H -0.13 0.43 -0.14 -0.55 8.60 8.21 3dfhA1 GLU 223 HA -0.12 0.10 0.59 -0.75 4.29 4.10 3dfhA1 GLU 223 HB2 -0.11 0.06 0.16 -0.04 2.09 2.15 3dfhA1 GLU 223 HB3 -0.07 -0.05 0.01 -0.04 1.99 1.85 3dfhA1 GLU 223 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.27 3dfhA1 GLU 223 HG3 -0.02 0.07 0.01 -0.04 2.34 2.35 3dfhA1 VAL 224 H -0.42 0.55 -0.08 -0.55 8.24 7.73 3dfhA1 VAL 224 HA -0.19 0.06 0.51 -0.75 4.13 3.77 3dfhA1 VAL 224 HB -1.22 0.06 0.08 -0.04 2.12 1.00 3dfhA1 VAL 224 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.45 3dfhA1 VAL 224 HG23 -0.84 -0.02 -0.01 -0.04 0.95 0.04 3dfhA1 GLU 225 H -0.23 0.27 -0.37 -0.55 8.60 7.72 3dfhA1 GLU 225 HA -0.16 -0.01 0.33 -0.75 4.29 3.70 3dfhA1 GLU 225 HB2 -0.12 0.18 0.23 -0.04 2.09 2.33 3dfhA1 GLU 225 HB3 -0.15 0.04 0.10 -0.04 1.99 1.94 3dfhA1 GLU 225 HG2 -0.09 0.04 -0.11 -0.04 2.34 2.14 3dfhA1 GLU 225 HG3 -0.07 -0.12 0.02 -0.04 2.34 2.12 3dfhA1 GLN 226 H -0.31 0.21 -0.24 -0.55 8.47 7.58 3dfhA1 GLN 226 HA -0.21 0.03 0.30 -0.75 4.36 3.73 3dfhA1 GLN 226 HB2 -0.34 -0.02 0.07 -0.04 2.15 1.81 3dfhA1 GLN 226 HB3 -0.30 -0.02 0.09 -0.04 2.02 1.75 3dfhA1 GLN 226 HG2 -0.90 0.08 -0.05 -0.04 2.40 1.49 3dfhA1 GLN 226 HG3 -1.68 0.01 -0.27 -0.04 2.39 0.41 3dfhA1 GLN 226 HE21 -0.15 -0.11 0.04 -0.04 6.97 6.71 3dfhA1 GLN 226 HE22 -0.31 0.39 0.13 -0.04 7.69 7.86 3dfhA1 TYR 227 H -0.35 0.53 -0.41 -0.55 8.29 7.50 3dfhA1 TYR 227 HA -0.05 0.11 0.68 -0.75 4.56 4.55 3dfhA1 TYR 227 HB2 -0.33 0.05 0.04 -0.04 3.06 2.79 3dfhA1 TYR 227 HB3 0.08 -0.03 0.07 -0.04 2.98 3.06 3dfhA1 TYR 227 HD2 -0.15 0.04 -0.00 -0.04 7.15 7.00 3dfhA1 TYR 227 HE2 -0.05 -0.01 -0.00 -0.04 6.85 6.75 3dfhA1 LYS 228 H -0.09 0.59 -0.15 -0.55 8.42 8.22 3dfhA1 LYS 228 HA -0.02 0.01 0.34 -0.75 4.32 3.90 3dfhA1 LYS 228 HB2 0.02 0.12 -0.29 -0.04 1.87 1.68 3dfhA1 LYS 228 HB3 0.04 -0.06 0.14 -0.04 1.79 1.87 3dfhA1 LYS 228 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3dfhA1 LYS 228 HG3 -0.04 0.10 -0.16 -0.04 1.46 1.32 3dfhA1 LYS 228 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.58 3dfhA1 LYS 228 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3dfhA1 LYS 228 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3dfhA1 LYS 228 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3dfhA1 PRO 229 HA 0.18 0.11 0.57 -0.51 4.44 4.79 3dfhA1 PRO 229 HB2 0.06 -0.05 -0.22 -0.04 2.28 2.02 3dfhA1 PRO 229 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 3dfhA1 PRO 229 HG2 -0.07 -0.05 -0.08 -0.04 2.03 1.80 3dfhA1 PRO 229 HG3 -0.33 -0.03 -0.10 -0.04 2.03 1.53 3dfhA1 PRO 229 HD2 -0.10 0.04 0.09 -0.04 3.68 3.67 3dfhA1 PRO 229 HD3 -0.23 0.17 -0.15 -0.04 3.65 3.39 3dfhA1 TYR 230 H 0.16 0.43 0.25 -0.55 8.29 8.58 3dfhA1 TYR 230 HA -0.04 0.11 0.43 -0.75 4.56 4.31 3dfhA1 TYR 230 HB2 -0.07 -0.04 -0.04 -0.04 3.06 2.87 3dfhA1 TYR 230 HB3 -0.40 -0.11 -0.16 -0.04 2.98 2.27 3dfhA1 TYR 230 HD2 -0.96 -0.02 -0.15 -0.04 7.15 5.98 3dfhA1 TYR 230 HE2 -0.24 -0.01 -0.13 -0.04 6.85 6.43 3dfhA1 PHE 231 H -0.29 0.22 0.08 -0.55 8.34 7.80 3dfhA1 PHE 231 HA -0.07 0.26 -0.21 -0.75 4.62 3.85 3dfhA1 PHE 231 HB2 -0.10 -0.13 -0.29 -0.04 3.15 2.59 3dfhA1 PHE 231 HB3 -0.44 0.24 0.04 -0.04 3.06 2.85 3dfhA1 PHE 231 HD2 -1.17 0.06 -0.47 -0.04 7.28 5.66 3dfhA1 PHE 231 HE2 -0.34 -0.02 -0.22 -0.04 7.38 6.76 3dfhA1 PHE 231 HZ -0.38 0.01 -0.20 -0.04 7.32 6.71 3dfhA1 ILE 232 H 0.21 0.74 0.28 -0.55 8.25 8.92 3dfhA1 ILE 232 HA 0.25 0.24 1.00 -0.75 4.18 4.92 3dfhA1 ILE 232 HB 0.16 0.04 0.15 -0.04 1.89 2.20 3dfhA1 ILE 232 HG12 0.06 0.07 -0.13 -0.04 1.49 1.45 3dfhA1 ILE 232 HG13 0.09 -0.01 -0.06 -0.04 1.21 1.19 3dfhA1 ILE 232 HG23 0.32 -0.03 -0.18 -0.04 0.93 1.00 3dfhA1 ILE 232 HD13 0.21 0.01 -0.04 -0.04 0.88 1.03 3dfhA1 GLU 233 H 0.18 0.78 0.43 -0.55 8.60 9.44 3dfhA1 GLU 233 HA 0.08 0.32 0.92 -0.75 4.29 4.85 3dfhA1 GLU 233 HB2 0.32 0.09 -0.08 -0.04 2.09 2.37 3dfhA1 GLU 233 HB3 0.07 -0.11 0.06 -0.04 1.99 1.97 3dfhA1 GLU 233 HG2 0.05 -0.10 -0.09 -0.04 2.34 2.16 3dfhA1 GLU 233 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 3dfhA1 ASP 234 H 0.02 0.42 0.34 -0.55 8.40 8.63 3dfhA1 ASP 234 HA 0.04 0.04 0.42 -0.75 4.63 4.38 3dfhA1 ASP 234 HB2 -0.00 -0.09 -0.13 -0.04 2.71 2.45 3dfhA1 ASP 234 HB3 0.03 -0.01 0.20 -0.04 2.70 2.87 3dfhA1 ILE 235 H 0.08 0.17 -0.07 -0.55 8.25 7.87 3dfhA1 ILE 235 HA 0.09 0.06 0.12 -0.75 4.18 3.69 3dfhA1 ILE 235 HB 0.14 0.07 -0.10 -0.04 1.89 1.95 3dfhA1 ILE 235 HG12 0.15 -0.06 -0.04 -0.04 1.49 1.51 3dfhA1 ILE 235 HG13 0.22 -0.03 0.01 -0.04 1.21 1.36 3dfhA1 ILE 235 HG23 0.10 0.00 -0.18 -0.04 0.93 0.81 3dfhA1 ILE 235 HD13 0.21 0.04 -0.06 -0.04 0.88 1.03 3dfhA1 LEU 236 H 0.07 -0.01 -0.19 -0.55 8.37 7.69 3dfhA1 LEU 236 HA -0.00 0.28 0.84 -0.75 4.35 4.72 3dfhA1 LEU 236 HB2 0.09 -0.12 -0.10 -0.04 1.64 1.47 3dfhA1 LEU 236 HB3 0.06 0.12 -0.12 -0.04 1.64 1.65 3dfhA1 LEU 236 HG 0.08 -0.02 -0.35 -0.04 1.64 1.32 3dfhA1 LEU 236 HD13 0.18 0.05 -0.22 -0.04 0.93 0.90 3dfhA1 LEU 236 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3dfhA1 PRO 237 HA 0.00 0.09 0.54 -0.51 4.44 4.56 3dfhA1 PRO 237 HB2 0.00 0.01 -0.06 -0.04 2.28 2.20 3dfhA1 PRO 237 HB3 -0.03 0.06 0.12 -0.04 2.02 2.12 3dfhA1 PRO 237 HG2 -0.09 -0.06 0.08 -0.04 2.03 1.92 3dfhA1 PRO 237 HG3 -0.14 0.17 0.04 -0.04 2.03 2.06 3dfhA1 PRO 237 HD2 -0.07 -0.03 0.14 -0.04 3.68 3.68 3dfhA1 PRO 237 HD3 -0.09 0.43 0.17 -0.04 3.65 4.12 3dfhA1 PRO 238 HA 0.13 0.04 0.44 -0.51 4.44 4.54 3dfhA1 PRO 238 HB2 0.10 0.03 0.05 -0.04 2.28 2.41 3dfhA1 PRO 238 HB3 0.16 -0.03 0.09 -0.04 2.02 2.19 3dfhA1 PRO 238 HG2 0.05 0.07 0.04 -0.04 2.03 2.14 3dfhA1 PRO 238 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 3dfhA1 PRO 238 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 3dfhA1 PRO 238 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 3dfhA1 ASN 239 H 0.07 0.11 0.13 -0.55 8.53 8.29 3dfhA1 ASN 239 HA 0.05 -0.02 0.38 -0.75 4.76 4.41 3dfhA1 ASN 239 HB2 0.05 0.21 0.17 -0.04 2.88 3.26 3dfhA1 ASN 239 HB3 0.04 -0.02 0.17 -0.04 2.79 2.94 3dfhA1 ASN 239 HD21 0.02 -0.03 -0.12 -0.04 7.03 6.86 3dfhA1 ASN 239 HD22 0.03 0.10 -0.13 -0.04 7.74 7.70 3dfhA1 GLN 240 H 0.11 0.33 -0.79 -0.55 8.47 7.57 3dfhA1 GLN 240 HA 0.27 0.18 0.67 -0.75 4.36 4.73 3dfhA1 GLN 240 HB2 0.08 0.19 -0.02 -0.04 2.15 2.36 3dfhA1 GLN 240 HB3 0.17 -0.10 0.17 -0.04 2.02 2.21 3dfhA1 GLN 240 HG2 0.07 0.10 -0.29 -0.04 2.40 2.23 3dfhA1 GLN 240 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.30 3dfhA1 GLN 240 HE21 0.14 -0.01 0.00 -0.04 6.97 7.05 3dfhA1 GLN 240 HE22 0.09 0.00 -0.07 -0.04 7.69 7.67 3dfhA1 THR 241 H 0.13 0.11 -0.17 -0.55 8.28 7.79 3dfhA1 THR 241 HA 0.16 0.14 0.19 -0.75 4.39 4.12 3dfhA1 THR 241 HB 0.10 0.09 0.02 -0.04 4.32 4.49 3dfhA1 THR 241 HG23 0.14 -0.01 0.04 -0.04 1.22 1.34 3dfhA1 GLU 242 H 0.12 0.07 -0.44 -0.55 8.60 7.81 3dfhA1 GLU 242 HA -0.00 0.12 0.41 -0.75 4.29 4.06 3dfhA1 GLU 242 HB2 -0.05 0.01 -0.05 -0.04 2.09 1.96 3dfhA1 GLU 242 HB3 -0.14 0.06 0.00 -0.04 1.99 1.87 3dfhA1 GLU 242 HG2 -0.04 0.06 -0.02 -0.04 2.34 2.31 3dfhA1 GLU 242 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 3dfhA1 TRP 243 H 0.38 0.39 -0.34 -0.55 7.97 7.86 3dfhA1 TRP 243 HA 0.03 0.05 0.47 -0.75 4.62 4.42 3dfhA1 TRP 243 HB2 0.05 0.23 0.05 -0.04 3.23 3.51 3dfhA1 TRP 243 HB3 0.05 -0.03 0.05 -0.04 3.23 3.26 3dfhA1 TRP 243 HD1 0.04 0.01 0.05 -0.04 7.22 7.27 3dfhA1 TRP 243 HE1 0.04 0.02 0.02 -0.04 10.20 10.24 3dfhA1 TRP 243 HE3 0.04 0.02 -0.01 -0.04 7.59 7.59 3dfhA1 TRP 243 HZ2 0.03 0.02 0.00 -0.04 7.44 7.46 3dfhA1 TRP 243 HZ3 0.03 0.04 -0.05 -0.04 7.13 7.11 3dfhA1 TRP 243 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 3dfhA1 LEU 244 H 0.17 0.46 -0.44 -0.55 8.37 8.02 3dfhA1 LEU 244 HA 0.14 0.01 0.57 -0.75 4.35 4.32 3dfhA1 LEU 244 HB2 0.08 0.11 0.11 -0.04 1.64 1.89 3dfhA1 LEU 244 HB3 0.07 0.14 0.08 -0.04 1.64 1.89 3dfhA1 LEU 244 HG 0.14 -0.11 0.06 -0.04 1.64 1.68 3dfhA1 LEU 244 HD13 0.10 0.01 -0.00 -0.04 0.93 0.99 3dfhA1 LEU 244 HD23 0.10 0.01 -0.00 -0.04 0.89 0.96 3dfhA1 ASP 245 H 0.03 0.33 -0.24 -0.55 8.40 7.98 3dfhA1 ASP 245 HA 0.02 0.15 0.31 -0.75 4.63 4.36 3dfhA1 ASP 245 HB2 -0.04 0.00 0.09 -0.04 2.71 2.71 3dfhA1 ASP 245 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 3dfhA1 ASN 246 H 0.05 0.09 -0.28 -0.55 8.53 7.84 3dfhA1 ASN 246 HA 0.04 0.04 0.38 -0.75 4.76 4.47 3dfhA1 ASN 246 HB2 0.28 0.23 0.16 -0.04 2.88 3.51 3dfhA1 ASN 246 HB3 0.21 -0.03 -0.01 -0.04 2.79 2.92 3dfhA1 ASN 246 HD21 -0.17 -0.02 -0.01 -0.04 7.03 6.79 3dfhA1 ASN 246 HD22 0.10 0.01 -0.00 -0.04 7.74 7.81 3dfhA1 ILE 247 H 0.14 0.30 -0.19 -0.55 8.25 7.95 3dfhA1 ILE 247 HA 0.08 0.01 0.50 -0.75 4.18 4.01 3dfhA1 ILE 247 HB 0.10 0.11 0.18 -0.04 1.89 2.23 3dfhA1 ILE 247 HG12 0.12 -0.05 -0.06 -0.04 1.49 1.46 3dfhA1 ILE 247 HG13 0.17 0.03 0.01 -0.04 1.21 1.38 3dfhA1 ILE 247 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 3dfhA1 ILE 247 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 3dfhA1 ARG 248 H 0.06 0.64 0.03 -0.55 8.46 8.63 3dfhA1 ARG 248 HA 0.03 0.18 0.41 -0.75 4.34 4.21 3dfhA1 ARG 248 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.77 3dfhA1 ARG 248 HB3 0.02 0.04 0.12 -0.04 1.80 1.94 3dfhA1 ARG 248 HG2 0.05 0.41 0.21 -0.04 1.67 2.29 3dfhA1 ARG 248 HG3 0.03 -0.09 -0.07 -0.04 1.67 1.50 3dfhA1 ARG 248 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 3dfhA1 ARG 248 HD3 0.05 -0.03 0.05 -0.04 3.22 3.24 3dfhA1 SER 249 H 0.03 0.32 -0.54 -0.55 8.46 7.73 3dfhA1 SER 249 HA 0.01 0.13 0.84 -0.75 4.49 4.72 3dfhA1 SER 249 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 3dfhA1 SER 249 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 3dfhA1 GLN 250 H 0.02 0.48 -0.07 -0.55 8.47 8.36 3dfhA1 GLN 250 HA 0.01 0.16 0.92 -0.75 4.36 4.70 3dfhA1 GLN 250 HB2 0.03 0.10 0.10 -0.04 2.15 2.34 3dfhA1 GLN 250 HB3 0.01 -0.09 0.01 -0.04 2.02 1.91 3dfhA1 GLN 250 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 3dfhA1 GLN 250 HG3 0.03 0.06 -0.15 -0.04 2.39 2.29 3dfhA1 GLN 250 HE21 0.06 -0.11 -0.04 -0.04 6.97 6.84 3dfhA1 GLN 250 HE22 0.06 0.14 -0.00 -0.04 7.69 7.84 3dfhA1 SER 251 H 0.01 0.45 0.25 -0.55 8.46 8.62 3dfhA1 SER 251 HA -0.02 0.13 0.93 -0.75 4.49 4.77 3dfhA1 SER 251 HB2 -0.01 -0.01 -0.17 -0.04 3.95 3.72 3dfhA1 SER 251 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 3dfhA1 SER 252 H -0.03 0.13 0.09 -0.55 8.46 8.11 3dfhA1 SER 252 HA -0.00 0.26 0.79 -0.75 4.49 4.78 3dfhA1 SER 252 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 3dfhA1 SER 252 HB3 -0.01 0.00 0.03 -0.04 3.93 3.91 3dfhA1 VAL 253 H -0.02 -0.03 -0.23 -0.55 8.24 7.41 3dfhA1 VAL 253 HA -0.03 0.07 0.44 -0.75 4.13 3.85 3dfhA1 VAL 253 HB -0.07 0.06 0.11 -0.04 2.12 2.17 3dfhA1 VAL 253 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.78 3dfhA1 VAL 253 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.83 3dfhA1 SER 254 H 0.03 0.19 0.13 -0.55 8.46 8.27 3dfhA1 SER 254 HA 0.07 0.13 0.65 -0.75 4.49 4.59 3dfhA1 SER 254 HB2 0.10 0.06 -0.10 -0.04 3.95 3.96 3dfhA1 SER 254 HB3 0.25 -0.05 -0.01 -0.04 3.93 4.08 3dfhA1 LEU 255 H 0.10 0.19 0.20 -0.55 8.37 8.32 3dfhA1 LEU 255 HA 0.11 0.24 0.97 -0.75 4.35 4.92 3dfhA1 LEU 255 HB2 0.05 -0.03 0.12 -0.04 1.64 1.74 3dfhA1 LEU 255 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.57 3dfhA1 LEU 255 HG 0.06 0.24 -0.20 -0.04 1.64 1.70 3dfhA1 LEU 255 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 3dfhA1 LEU 255 HD23 0.09 0.00 -0.22 -0.04 0.89 0.72 3dfhA1 GLY 256 H 0.02 0.62 0.27 -0.55 8.43 8.79 3dfhA1 GLY 256 HA2 -0.19 0.36 1.13 -0.51 4.01 4.81 3dfhA1 GLY 256 HA3 -0.57 0.01 0.25 -0.51 4.01 3.18 3dfhA1 LEU 257 H -0.12 0.64 0.35 -0.55 8.37 8.69 3dfhA1 LEU 257 HA -0.09 -0.02 0.66 -0.75 4.35 4.14 3dfhA1 LEU 257 HB2 0.04 0.10 -0.06 -0.04 1.64 1.68 3dfhA1 LEU 257 HB3 -0.02 -0.09 0.04 -0.04 1.64 1.53 3dfhA1 LEU 257 HG 0.04 0.09 -0.26 -0.04 1.64 1.47 3dfhA1 LEU 257 HD13 0.16 0.02 -0.06 -0.04 0.93 1.00 3dfhA1 LEU 257 HD23 0.06 -0.05 0.15 -0.04 0.89 1.01 3dfhA1 GLY 258 H -0.48 0.06 0.15 -0.55 8.43 7.62 3dfhA1 GLY 258 HA2 -2.82 0.07 0.26 -0.51 4.01 1.01 3dfhA1 GLY 258 HA3 -0.51 0.11 0.77 -0.51 4.01 3.88 3dfhA1 GLU 259 H -0.17 0.05 0.01 -0.55 8.60 7.95 3dfhA1 GLU 259 HA 0.18 0.37 0.14 -0.75 4.29 4.23 3dfhA1 GLU 259 HB2 -0.02 0.15 0.06 -0.04 2.09 2.24 3dfhA1 GLU 259 HB3 0.02 -0.11 0.09 -0.04 1.99 1.95 3dfhA1 GLU 259 HG2 -0.02 -0.04 -0.09 -0.04 2.34 2.15 3dfhA1 GLU 259 HG3 -0.02 0.02 -0.26 -0.04 2.34 2.04 3dfhA1 LEU 260 H -0.09 -0.09 -0.38 -0.55 8.37 7.26 3dfhA1 LEU 260 HA 0.03 0.18 0.46 -0.75 4.35 4.26 3dfhA1 LEU 260 HB2 0.17 -0.07 -0.06 -0.04 1.64 1.64 3dfhA1 LEU 260 HB3 0.12 0.04 0.04 -0.04 1.64 1.79 3dfhA1 LEU 260 HG 0.03 -0.09 -0.06 -0.04 1.64 1.47 3dfhA1 LEU 260 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 3dfhA1 LEU 260 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 3dfhA1 PHE 261 H 0.08 0.48 -0.34 -0.55 8.34 8.01 3dfhA1 PHE 261 HA 0.13 -0.02 0.29 -0.75 4.62 4.27 3dfhA1 PHE 261 HB2 0.33 0.08 0.06 -0.04 3.15 3.58 3dfhA1 PHE 261 HB3 0.43 -0.06 -0.02 -0.04 3.06 3.37 3dfhA1 PHE 261 HD2 0.30 0.01 -0.17 -0.04 7.28 7.38 3dfhA1 PHE 261 HE2 0.15 0.04 -0.07 -0.04 7.38 7.46 3dfhA1 PHE 261 HZ 0.10 0.04 -0.02 -0.04 7.32 7.40 3dfhA1 ASN 262 H 0.18 0.06 0.18 -0.55 8.53 8.41 3dfhA1 ASN 262 HA 0.25 0.25 0.21 -0.75 4.76 4.72 3dfhA1 ASN 262 HB2 0.07 -0.03 0.08 -0.04 2.88 2.96 3dfhA1 ASN 262 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 3dfhA1 ASN 262 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 3dfhA1 ASN 262 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.66 3dfhA1 ASN 263 H 0.10 0.09 0.07 -0.55 8.53 8.25 3dfhA1 ASN 263 HA -0.10 0.30 0.79 -0.75 4.76 5.00 3dfhA1 ASN 263 HB2 -0.07 0.11 -0.16 -0.04 2.88 2.73 3dfhA1 ASN 263 HB3 -0.18 -0.12 0.10 -0.04 2.79 2.54 3dfhA1 ASN 263 HD21 -0.09 0.05 0.02 -0.04 7.03 6.97 3dfhA1 ASN 263 HD22 -0.08 0.10 0.01 -0.04 7.74 7.73 3dfhA1 PRO 264 HA -3.06 0.05 0.41 -0.51 4.44 1.34 3dfhA1 PRO 264 HB2 -0.38 0.06 0.05 -0.04 2.28 1.97 3dfhA1 PRO 264 HB3 -0.51 0.07 0.09 -0.04 2.02 1.64 3dfhA1 PRO 264 HG2 -0.03 0.11 0.08 -0.04 2.03 2.15 3dfhA1 PRO 264 HG3 -0.07 0.08 0.06 -0.04 2.03 2.06 3dfhA1 PRO 264 HD2 -0.21 0.13 0.21 -0.04 3.68 3.77 3dfhA1 PRO 264 HD3 -0.11 0.25 0.25 -0.04 3.65 3.99 3dfhA1 GLU 265 H -0.39 0.17 -0.29 -0.55 8.60 7.55 3dfhA1 GLU 265 HA -0.28 0.08 0.32 -0.75 4.29 3.64 3dfhA1 GLU 265 HB2 -0.21 -0.00 0.01 -0.04 2.09 1.85 3dfhA1 GLU 265 HB3 -0.17 0.04 0.03 -0.04 1.99 1.85 3dfhA1 GLU 265 HG2 -0.18 -0.03 0.03 -0.04 2.34 2.13 3dfhA1 GLU 265 HG3 -0.12 0.07 0.02 -0.04 2.34 2.26 3dfhA1 GLU 266 H -0.52 0.51 -0.41 -0.55 8.60 7.63 3dfhA1 GLU 266 HA -0.41 0.10 0.56 -0.75 4.29 3.79 3dfhA1 GLU 266 HB2 -0.75 0.10 0.11 -0.04 2.09 1.51 3dfhA1 GLU 266 HB3 -1.99 -0.07 0.05 -0.04 1.99 -0.06 3dfhA1 GLU 266 HG2 -0.33 0.01 0.01 -0.04 2.34 1.99 3dfhA1 GLU 266 HG3 -0.30 -0.02 -0.00 -0.04 2.34 1.98 3dfhA1 TRP 267 H -0.61 0.40 -0.11 -0.55 7.97 7.10 3dfhA1 TRP 267 HA 0.06 0.25 1.08 -0.75 4.62 5.26 3dfhA1 TRP 267 HB2 0.18 0.03 0.04 -0.04 3.23 3.44 3dfhA1 TRP 267 HB3 0.35 -0.07 -0.09 -0.04 3.23 3.39 3dfhA1 TRP 267 HD1 0.06 0.02 -0.33 -0.04 7.22 6.93 3dfhA1 TRP 267 HE1 0.08 0.05 -0.04 -0.04 10.20 10.25 3dfhA1 TRP 267 HE3 0.29 -0.08 -0.17 -0.04 7.59 7.59 3dfhA1 TRP 267 HZ2 0.11 0.06 -0.05 -0.04 7.44 7.52 3dfhA1 TRP 267 HZ3 0.17 -0.03 -0.40 -0.04 7.13 6.83 3dfhA1 TRP 267 HH2 0.15 0.12 -0.14 -0.04 7.19 7.27 3dfhA1 LYS 268 H -0.34 0.45 0.09 -0.55 8.42 8.06 3dfhA1 LYS 268 HA 0.20 0.09 0.14 -0.75 4.32 3.99 3dfhA1 LYS 268 HB2 -0.18 -0.00 0.11 -0.04 1.87 1.76 3dfhA1 LYS 268 HB3 -0.05 0.06 -0.06 -0.04 1.79 1.69 3dfhA1 LYS 268 HG2 0.05 0.05 0.00 -0.04 1.46 1.52 3dfhA1 LYS 268 HG3 -0.24 -0.04 0.05 -0.04 1.46 1.19 3dfhA1 LYS 268 HD2 -0.20 -0.07 -0.07 -0.04 1.69 1.31 3dfhA1 LYS 268 HD3 -0.20 -0.03 -0.14 -0.04 1.68 1.27 3dfhA1 LYS 268 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 3dfhA1 LYS 268 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 3dfhA1 SER 269 H -0.07 0.16 -0.10 -0.55 8.46 7.91 3dfhA1 SER 269 HA -0.08 0.14 0.45 -0.75 4.49 4.26 3dfhA1 SER 269 HB2 -0.05 0.06 0.02 -0.04 3.95 3.95 3dfhA1 SER 269 HB3 -0.06 0.00 0.05 -0.04 3.93 3.88 3dfhA1 LEU 270 H 0.02 0.08 -0.48 -0.55 8.37 7.44 3dfhA1 LEU 270 HA 0.02 0.09 0.29 -0.75 4.35 3.99 3dfhA1 LEU 270 HB2 0.10 -0.02 -0.01 -0.04 1.64 1.67 3dfhA1 LEU 270 HB3 0.14 0.07 -0.06 -0.04 1.64 1.75 3dfhA1 LEU 270 HG 0.15 0.01 -0.15 -0.04 1.64 1.60 3dfhA1 LEU 270 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 3dfhA1 LEU 270 HD23 0.28 -0.03 0.03 -0.04 0.89 1.13 3dfhA1 ILE 271 H 0.06 0.53 -0.09 -0.55 8.25 8.20 3dfhA1 ILE 271 HA -0.04 0.09 0.55 -0.75 4.18 4.03 3dfhA1 ILE 271 HB 0.07 0.05 0.06 -0.04 1.89 2.03 3dfhA1 ILE 271 HG12 0.04 0.04 -0.09 -0.04 1.49 1.44 3dfhA1 ILE 271 HG13 0.14 -0.08 -0.02 -0.04 1.21 1.22 3dfhA1 ILE 271 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 3dfhA1 ILE 271 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 3dfhA1 ALA 272 H -0.26 0.50 -0.06 -0.55 8.40 8.03 3dfhA1 ALA 272 HA -1.88 0.07 0.31 -0.75 4.34 2.08 3dfhA1 ALA 272 HB3 -0.28 -0.03 0.08 -0.04 1.41 1.13 3dfhA1 ASN 273 H -0.16 0.28 -0.52 -0.55 8.53 7.58 3dfhA1 ASN 273 HA -0.08 0.22 0.93 -0.75 4.76 5.08 3dfhA1 ASN 273 HB2 -0.05 0.05 0.07 -0.04 2.88 2.91 3dfhA1 ASN 273 HB3 -0.03 -0.04 0.13 -0.04 2.79 2.81 3dfhA1 ASN 273 HD21 -0.06 -0.12 -0.02 -0.04 7.03 6.79 3dfhA1 ASN 273 HD22 -0.07 0.63 0.17 -0.04 7.74 8.43 3dfhA1 ARG 274 H -0.11 0.50 -0.33 -0.55 8.46 7.97 3dfhA1 ARG 274 HA -0.01 0.07 0.35 -0.75 4.34 3.99 3dfhA1 ARG 274 HB2 0.00 0.08 -0.17 -0.04 1.90 1.78 3dfhA1 ARG 274 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 3dfhA1 ARG 274 HG2 0.08 0.19 0.05 -0.04 1.67 1.95 3dfhA1 ARG 274 HG3 0.03 -0.02 -0.25 -0.04 1.67 1.39 3dfhA1 ARG 274 HD2 0.05 0.02 0.02 -0.04 3.22 3.27 3dfhA1 ARG 274 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.21 3dfhA1 ARG 275 H -0.01 0.56 -0.06 -0.55 8.46 8.39 3dfhA1 ARG 275 HA 0.02 0.22 0.51 -0.75 4.34 4.33 3dfhA1 ARG 275 HB2 0.03 -0.08 0.02 -0.04 1.90 1.83 3dfhA1 ARG 275 HB3 0.05 -0.13 0.03 -0.04 1.80 1.70 3dfhA1 ARG 275 HG2 0.02 -0.04 -0.13 -0.04 1.67 1.48 3dfhA1 ARG 275 HG3 -0.00 0.26 -0.25 -0.04 1.67 1.64 3dfhA1 ARG 275 HD2 0.00 0.00 -0.10 -0.04 3.22 3.08 3dfhA1 ARG 275 HD3 0.03 -0.08 -0.08 -0.04 3.22 3.05 3dfhA1 ILE 276 H 0.00 0.19 -0.16 -0.55 8.25 7.73 3dfhA1 ILE 276 HA 0.02 0.18 0.57 -0.75 4.18 4.20 3dfhA1 ILE 276 HB -0.02 -0.00 0.02 -0.04 1.89 1.85 3dfhA1 ILE 276 HG12 0.03 -0.05 -0.26 -0.04 1.49 1.17 3dfhA1 ILE 276 HG13 -0.03 0.12 -0.44 -0.04 1.21 0.82 3dfhA1 ILE 276 HG23 0.06 -0.05 -0.25 -0.04 0.93 0.65 3dfhA1 ILE 276 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.62 3dfhA1 ASP 277 H -0.00 0.51 0.36 -0.55 8.40 8.72 3dfhA1 ASP 277 HA -0.16 0.29 0.94 -0.75 4.63 4.95 3dfhA1 ASP 277 HB2 0.13 -0.08 0.15 -0.04 2.71 2.88 3dfhA1 ASP 277 HB3 -0.19 0.07 0.11 -0.04 2.70 2.65 3dfhA1 PHE 278 H -0.01 0.33 0.34 -0.55 8.34 8.45 3dfhA1 PHE 278 HA -0.25 0.39 0.84 -0.75 4.62 4.85 3dfhA1 PHE 278 HB2 -0.74 -0.16 -0.04 -0.04 3.15 2.16 3dfhA1 PHE 278 HB3 -0.50 0.04 -0.20 -0.04 3.06 2.36 3dfhA1 PHE 278 HD2 -0.17 -0.08 -0.32 -0.04 7.28 6.67 3dfhA1 PHE 278 HE2 -0.14 0.06 -0.09 -0.04 7.38 7.16 3dfhA1 PHE 278 HZ -0.57 0.05 -0.07 -0.04 7.32 6.69 3dfhA1 ILE 279 H -0.23 0.64 0.23 -0.55 8.25 8.35 3dfhA1 ILE 279 HA -0.12 0.16 0.79 -0.75 4.18 4.26 3dfhA1 ILE 279 HB -0.14 0.08 -0.00 -0.04 1.89 1.78 3dfhA1 ILE 279 HG12 -0.17 0.03 -0.06 -0.04 1.49 1.26 3dfhA1 ILE 279 HG13 -0.10 -0.25 -0.07 -0.04 1.21 0.75 3dfhA1 ILE 279 HG23 -0.48 0.06 -0.05 -0.04 0.93 0.42 3dfhA1 ILE 279 HD13 0.11 0.05 0.07 -0.04 0.88 1.07 3dfhA1 ARG 280 H -0.12 0.23 0.14 -0.55 8.46 8.15 3dfhA1 ARG 280 HA -0.11 0.53 0.68 -0.75 4.34 4.68 3dfhA1 ARG 280 HB2 -0.07 -0.29 -0.48 -0.04 1.90 1.01 3dfhA1 ARG 280 HB3 0.08 -0.02 -0.02 -0.04 1.80 1.80 3dfhA1 ARG 280 HG2 -0.30 0.12 -0.54 -0.04 1.67 0.91 3dfhA1 ARG 280 HG3 -0.27 -0.16 -0.29 -0.04 1.67 0.91 3dfhA1 ARG 280 HD2 -0.23 0.48 -0.05 -0.04 3.22 3.38 3dfhA1 ARG 280 HD3 -0.65 0.02 -0.25 -0.04 3.22 2.30 3dfhA1 CYS 281 H 0.09 0.06 -0.15 -0.55 8.50 7.96 3dfhA1 CYS 281 HA 0.17 0.28 0.32 -0.75 4.58 4.60 3dfhA1 CYS 281 HB2 0.49 -0.01 -0.15 -0.04 2.97 3.26 3dfhA1 CYS 281 HB3 0.20 0.09 -0.11 -0.04 2.97 3.11 3dfhA1 HIS 282 H 0.33 0.29 0.17 -0.55 8.41 8.66 3dfhA1 HIS 282 HA 0.12 0.25 0.85 -0.75 4.63 5.10 3dfhA1 HIS 282 HB2 0.03 0.02 0.22 -0.04 3.26 3.49 3dfhA1 HIS 282 HB3 0.01 -0.15 0.00 -0.04 3.20 3.01 3dfhA1 HIS 282 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 3dfhA1 HIS 282 HE1 -0.28 -0.02 -0.01 -0.04 7.75 7.39 3dfhA1 VAL 283 H -0.19 0.32 0.07 -0.55 8.24 7.89 3dfhA1 VAL 283 HA -0.46 0.10 0.17 -0.75 4.13 3.19 3dfhA1 VAL 283 HB -0.29 0.03 0.07 -0.04 2.12 1.89 3dfhA1 VAL 283 HG13 -0.28 0.04 -0.27 -0.04 0.97 0.42 3dfhA1 VAL 283 HG23 -1.28 0.04 -0.05 -0.04 0.95 -0.38 3dfhA1 SER 284 H 0.00 0.12 -0.19 -0.55 8.46 7.84 3dfhA1 SER 284 HA 0.02 0.08 0.57 -0.75 4.49 4.41 3dfhA1 SER 284 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 3dfhA1 SER 284 HB3 0.02 -0.02 0.04 -0.04 3.93 3.92 3dfhA1 GLN 285 H 0.06 0.19 -0.22 -0.55 8.47 7.94 3dfhA1 GLN 285 HA -0.03 0.02 0.39 -0.75 4.36 3.99 3dfhA1 GLN 285 HB2 0.09 0.03 0.16 -0.04 2.15 2.39 3dfhA1 GLN 285 HB3 0.04 0.14 0.10 -0.04 2.02 2.26 3dfhA1 GLN 285 HG2 -0.17 -0.13 0.06 -0.04 2.40 2.12 3dfhA1 GLN 285 HG3 -0.22 0.09 0.09 -0.04 2.39 2.31 3dfhA1 GLN 285 HE21 -0.78 -0.07 0.09 -0.04 6.97 6.17 3dfhA1 GLN 285 HE22 -0.39 0.06 0.09 -0.04 7.69 7.41 3dfhA1 ILE 286 H 0.07 0.27 -0.37 -0.55 8.25 7.67 3dfhA1 ILE 286 HA 0.29 0.20 0.68 -0.75 4.18 4.59 3dfhA1 ILE 286 HB 0.30 -0.03 -0.07 -0.04 1.89 2.05 3dfhA1 ILE 286 HG12 -0.10 0.08 -0.11 -0.04 1.49 1.32 3dfhA1 ILE 286 HG13 -0.02 0.01 -0.33 -0.04 1.21 0.82 3dfhA1 ILE 286 HG23 0.25 -0.01 -0.27 -0.04 0.93 0.85 3dfhA1 ILE 286 HD13 -0.30 -0.02 -0.25 -0.04 0.88 0.26 3dfhA1 GLY 287 H 0.12 0.21 -0.28 -0.55 8.43 7.94 3dfhA1 GLY 287 HA2 0.24 0.10 0.26 -0.51 4.01 4.11 3dfhA1 GLY 287 HA3 0.51 0.19 0.65 -0.51 4.01 4.84 3dfhA1 GLY 288 H 0.03 0.43 0.08 -0.55 8.43 8.42 3dfhA1 GLY 288 HA2 0.00 0.01 0.16 -0.51 4.01 3.67 3dfhA1 GLY 288 HA3 0.13 0.17 0.65 -0.51 4.01 4.45 3dfhA1 ILE 289 H -0.00 0.19 0.10 -0.55 8.25 7.99 3dfhA1 ILE 289 HA -0.33 0.07 0.38 -0.75 4.18 3.54 3dfhA1 ILE 289 HB -0.28 0.00 0.07 -0.04 1.89 1.64 3dfhA1 ILE 289 HG12 -0.19 0.06 0.00 -0.04 1.49 1.32 3dfhA1 ILE 289 HG13 -0.10 -0.10 0.04 -0.04 1.21 1.02 3dfhA1 ILE 289 HG23 -0.99 0.03 -0.13 -0.04 0.93 -0.20 3dfhA1 ILE 289 HD13 -0.02 0.03 0.05 -0.04 0.88 0.90 3dfhA1 THR 290 H -0.05 0.10 -0.17 -0.55 8.28 7.62 3dfhA1 THR 290 HA -0.04 0.07 0.23 -0.75 4.39 3.90 3dfhA1 THR 290 HB -0.91 0.10 0.05 -0.04 4.32 3.51 3dfhA1 THR 290 HG23 -0.54 -0.00 -0.12 -0.04 1.22 0.52 3dfhA1 PRO 291 HA -0.28 0.06 0.50 -0.51 4.44 4.21 3dfhA1 PRO 291 HB2 0.05 -0.02 -0.13 -0.04 2.28 2.13 3dfhA1 PRO 291 HB3 -0.06 0.03 0.01 -0.04 2.02 1.95 3dfhA1 PRO 291 HG2 -0.07 0.14 -0.31 -0.04 2.03 1.74 3dfhA1 PRO 291 HG3 0.31 0.20 -0.26 -0.04 2.03 2.23 3dfhA1 PRO 291 HD2 -0.32 -0.15 -0.47 -0.04 3.68 2.70 3dfhA1 PRO 291 HD3 -1.44 0.13 -0.10 -0.04 3.65 2.20 3dfhA1 ALA 292 H -0.29 0.40 -0.40 -0.55 8.40 7.56 3dfhA1 ALA 292 HA -0.24 -0.04 0.30 -0.75 4.34 3.60 3dfhA1 ALA 292 HB3 -0.59 0.01 0.04 -0.04 1.41 0.82 3dfhA1 LEU 293 H -0.34 0.64 -0.06 -0.55 8.37 8.06 3dfhA1 LEU 293 HA -0.32 0.05 0.47 -0.75 4.35 3.79 3dfhA1 LEU 293 HB2 -0.35 0.08 0.08 -0.04 1.64 1.41 3dfhA1 LEU 293 HB3 -0.46 0.03 -0.06 -0.04 1.64 1.11 3dfhA1 LEU 293 HG -0.73 -0.03 0.03 -0.04 1.64 0.87 3dfhA1 LEU 293 HD13 -0.80 -0.00 -0.06 -0.04 0.93 0.03 3dfhA1 LEU 293 HD23 -0.90 0.01 -0.01 -0.04 0.89 -0.05 3dfhA1 LYS 294 H -0.20 0.31 -0.18 -0.55 8.42 7.80 3dfhA1 LYS 294 HA -0.11 0.09 0.65 -0.75 4.32 4.20 3dfhA1 LYS 294 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 3dfhA1 LYS 294 HB3 0.04 -0.03 -0.05 -0.04 1.79 1.72 3dfhA1 LYS 294 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 3dfhA1 LYS 294 HG3 -0.11 0.13 0.08 -0.04 1.46 1.52 3dfhA1 LYS 294 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 3dfhA1 LYS 294 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 3dfhA1 LYS 294 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3dfhA1 LYS 294 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 3dfhA1 LEU 295 H -0.08 0.58 -0.06 -0.55 8.37 8.26 3dfhA1 LEU 295 HA -0.01 0.01 0.49 -0.75 4.35 4.08 3dfhA1 LEU 295 HB2 -0.31 0.02 0.05 -0.04 1.64 1.35 3dfhA1 LEU 295 HB3 -0.01 0.08 0.08 -0.04 1.64 1.76 3dfhA1 LEU 295 HG -0.16 0.04 -0.26 -0.04 1.64 1.21 3dfhA1 LEU 295 HD13 -0.62 -0.02 -0.04 -0.04 0.93 0.21 3dfhA1 LEU 295 HD23 -0.77 -0.03 -0.12 -0.04 0.89 -0.08 3dfhA1 GLY 296 H 0.02 0.76 -0.08 -0.55 8.43 8.58 3dfhA1 GLY 296 HA2 -0.06 -0.01 0.42 -0.51 4.01 3.84 3dfhA1 GLY 296 HA3 -0.02 0.10 0.27 -0.51 4.01 3.86 3dfhA1 HIS 297 H -0.17 0.56 -0.14 -0.55 8.41 8.12 3dfhA1 HIS 297 HA -0.03 0.02 0.51 -0.75 4.63 4.38 3dfhA1 HIS 297 HB2 0.00 0.08 0.17 -0.04 3.26 3.47 3dfhA1 HIS 297 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.14 3dfhA1 HIS 297 HD2 -0.02 -0.07 -0.05 -0.04 6.97 6.78 3dfhA1 HIS 297 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 3dfhA1 LEU 298 H 0.08 0.41 -0.27 -0.55 8.37 8.05 3dfhA1 LEU 298 HA 0.13 0.01 0.39 -0.75 4.35 4.14 3dfhA1 LEU 298 HB2 0.17 0.00 0.12 -0.04 1.64 1.89 3dfhA1 LEU 298 HB3 0.11 0.12 0.17 -0.04 1.64 2.00 3dfhA1 LEU 298 HG 0.33 0.01 -0.19 -0.04 1.64 1.75 3dfhA1 LEU 298 HD13 0.35 -0.00 0.01 -0.04 0.93 1.25 3dfhA1 LEU 298 HD23 0.29 -0.03 -0.05 -0.04 0.89 1.06 3dfhA1 CYS 299 H 0.02 0.57 -0.15 -0.55 8.50 8.40 3dfhA1 CYS 299 HA 0.06 -0.05 0.35 -0.75 4.58 4.18 3dfhA1 CYS 299 HB2 -0.08 0.08 0.14 -0.04 2.97 3.06 3dfhA1 CYS 299 HB3 -0.11 0.37 -0.06 -0.04 2.97 3.13 3dfhA1 GLN 300 H 0.01 0.40 -0.18 -0.55 8.47 8.15 3dfhA1 GLN 300 HA -0.02 0.09 0.42 -0.75 4.36 4.10 3dfhA1 GLN 300 HB2 0.01 -0.08 0.11 -0.04 2.15 2.14 3dfhA1 GLN 300 HB3 -0.03 0.08 0.12 -0.04 2.02 2.14 3dfhA1 GLN 300 HG2 -0.12 0.03 -0.27 -0.04 2.40 2.00 3dfhA1 GLN 300 HG3 -0.07 0.01 0.01 -0.04 2.39 2.31 3dfhA1 GLN 300 HE21 -0.58 -0.01 -0.00 -0.04 6.97 6.34 3dfhA1 GLN 300 HE22 -0.48 0.02 -0.02 -0.04 7.69 7.17 3dfhA1 ASN 301 H -0.05 0.45 -0.15 -0.55 8.53 8.24 3dfhA1 ASN 301 HA -0.20 -0.01 0.49 -0.75 4.76 4.29 3dfhA1 ASN 301 HB2 -0.17 -0.04 0.15 -0.04 2.88 2.78 3dfhA1 ASN 301 HB3 -0.27 0.20 0.18 -0.04 2.79 2.86 3dfhA1 ASN 301 HD21 -1.06 -0.06 -0.05 -0.04 7.03 5.81 3dfhA1 ASN 301 HD22 -2.57 0.03 -0.12 -0.04 7.74 5.04 3dfhA1 PHE 302 H 0.04 0.27 -0.38 -0.55 8.34 7.72 3dfhA1 PHE 302 HA -0.02 0.11 0.45 -0.75 4.62 4.42 3dfhA1 PHE 302 HB2 -0.00 0.00 0.02 -0.04 3.15 3.13 3dfhA1 PHE 302 HB3 -0.01 0.08 0.04 -0.04 3.06 3.13 3dfhA1 PHE 302 HD2 0.02 0.09 -0.02 -0.04 7.28 7.33 3dfhA1 PHE 302 HE2 0.03 -0.04 0.00 -0.04 7.38 7.32 3dfhA1 PHE 302 HZ 0.02 -0.07 -0.00 -0.04 7.32 7.22 3dfhA1 GLY 303 H 0.01 0.36 -0.05 -0.55 8.43 8.20 3dfhA1 GLY 303 HA2 -0.03 0.00 0.29 -0.51 4.01 3.76 3dfhA1 GLY 303 HA3 -0.01 0.06 0.49 -0.51 4.01 4.05 3dfhA1 VAL 304 H -0.02 0.41 0.11 -0.55 8.24 8.20 3dfhA1 VAL 304 HA -0.17 0.22 0.78 -0.75 4.13 4.21 3dfhA1 VAL 304 HB -0.04 -0.13 0.04 -0.04 2.12 1.95 3dfhA1 VAL 304 HG13 -0.14 -0.02 -0.35 -0.04 0.97 0.41 3dfhA1 VAL 304 HG23 -0.00 0.06 -0.15 -0.04 0.95 0.81 3dfhA1 ARG 305 H -0.47 0.69 0.32 -0.55 8.46 8.45 3dfhA1 ARG 305 HA -0.25 0.25 0.81 -0.75 4.34 4.40 3dfhA1 ARG 305 HB2 -1.16 0.09 0.16 -0.04 1.90 0.95 3dfhA1 ARG 305 HB3 -0.40 -0.08 0.05 -0.04 1.80 1.34 3dfhA1 ARG 305 HG2 -0.20 0.09 -0.00 -0.04 1.67 1.51 3dfhA1 ARG 305 HG3 -0.26 -0.01 -0.15 -0.04 1.67 1.21 3dfhA1 ARG 305 HD2 -0.26 0.01 -0.02 -0.04 3.22 2.91 3dfhA1 ARG 305 HD3 -0.75 -0.00 0.02 -0.04 3.22 2.45 3dfhA1 ILE 306 H -0.21 0.54 0.32 -0.55 8.25 8.35 3dfhA1 ILE 306 HA -0.47 0.11 0.88 -0.75 4.18 3.95 3dfhA1 ILE 306 HB -0.40 -0.01 0.01 -0.04 1.89 1.45 3dfhA1 ILE 306 HG12 -0.47 -0.05 -0.22 -0.04 1.49 0.71 3dfhA1 ILE 306 HG13 -0.28 0.12 -0.34 -0.04 1.21 0.67 3dfhA1 ILE 306 HG23 -1.50 -0.05 -0.14 -0.04 0.93 -0.80 3dfhA1 ILE 306 HD13 -0.17 0.00 -0.15 -0.04 0.88 0.52 3dfhA1 ALA 307 H -0.44 0.58 0.11 -0.55 8.40 8.10 3dfhA1 ALA 307 HA -0.12 0.28 0.84 -0.75 4.34 4.59 3dfhA1 ALA 307 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.31 3dfhA1 TRP 308 H -0.37 0.12 -0.02 -0.55 7.97 7.15 3dfhA1 TRP 308 HA -0.09 0.10 0.32 -0.75 4.62 4.19 3dfhA1 TRP 308 HB2 -0.07 0.00 -0.02 -0.04 3.23 3.10 3dfhA1 TRP 308 HB3 -0.08 -0.06 0.03 -0.04 3.23 3.08 3dfhA1 TRP 308 HD1 -0.05 0.07 -0.03 -0.04 7.22 7.17 3dfhA1 TRP 308 HE1 -0.08 0.06 -0.11 -0.04 10.20 10.03 3dfhA1 TRP 308 HE3 -0.09 0.30 -0.18 -0.04 7.59 7.58 3dfhA1 TRP 308 HZ2 -0.17 0.11 -0.07 -0.04 7.44 7.26 3dfhA1 TRP 308 HZ3 -0.22 -0.10 -0.20 -0.04 7.13 6.57 3dfhA1 TRP 308 HH2 -0.26 -0.01 -0.10 -0.04 7.19 6.79 3dfhA1 HIS 309 H 0.10 0.33 -0.05 -0.55 8.41 8.24 3dfhA1 HIS 309 HA -0.02 0.09 0.50 -0.75 4.63 4.45 3dfhA1 HIS 309 HB2 -0.79 0.02 -0.02 -0.04 3.26 2.43 3dfhA1 HIS 309 HB3 -0.98 -0.08 -0.12 -0.04 3.20 1.97 3dfhA1 HIS 309 HD2 0.00 0.41 0.05 -0.04 6.97 7.38 3dfhA1 HIS 309 HE1 0.18 -0.01 -0.10 -0.04 7.75 7.78 3dfhA1 CYS 310 H 0.02 0.19 -0.01 -0.55 8.50 8.15 3dfhA1 CYS 310 HA 0.01 0.09 0.69 -0.75 4.58 4.61 3dfhA1 CYS 310 HB2 -0.06 0.09 0.06 -0.04 2.97 3.02 3dfhA1 CYS 310 HB3 -0.02 -0.00 -0.02 -0.04 2.97 2.89 3dfhA1 PRO 311 HA 0.06 0.18 0.30 -0.51 4.44 4.47 3dfhA1 PRO 311 HB2 0.05 -0.05 0.06 -0.04 2.28 2.30 3dfhA1 PRO 311 HB3 0.24 0.05 0.04 -0.04 2.02 2.31 3dfhA1 PRO 311 HG2 0.09 -0.06 -0.10 -0.04 2.03 1.92 3dfhA1 PRO 311 HG3 0.32 0.04 -0.02 -0.04 2.03 2.32 3dfhA1 PRO 311 HD2 0.10 0.07 0.04 -0.04 3.68 3.86 3dfhA1 PRO 311 HD3 0.13 0.16 -0.17 -0.04 3.65 3.72 3dfhA1 PRO 312 HA -0.22 0.21 0.31 -0.51 4.44 4.23 3dfhA1 PRO 312 HB2 -0.61 -0.00 0.06 -0.04 2.28 1.69 3dfhA1 PRO 312 HB3 -0.25 0.06 0.15 -0.04 2.02 1.95 3dfhA1 PRO 312 HG2 -0.37 -0.01 0.07 -0.04 2.03 1.68 3dfhA1 PRO 312 HG3 -0.16 0.06 0.09 -0.04 2.03 1.98 3dfhA1 PRO 312 HD2 -0.08 0.02 0.20 -0.04 3.68 3.78 3dfhA1 PRO 312 HD3 -0.12 0.19 0.18 -0.04 3.65 3.86 3dfhA1 ASP 313 H -0.18 -0.02 -0.44 -0.55 8.40 7.21 3dfhA1 ASP 313 HA -0.09 0.21 0.68 -0.75 4.63 4.68 3dfhA1 ASP 313 HB2 0.07 0.25 0.12 -0.04 2.71 3.10 3dfhA1 ASP 313 HB3 0.03 -0.07 0.03 -0.04 2.70 2.64 3dfhA1 MET 314 H -0.04 0.56 -0.41 -0.55 8.47 8.03 3dfhA1 MET 314 HA 0.00 -0.06 0.47 -0.75 4.52 4.18 3dfhA1 MET 314 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.05 3dfhA1 MET 314 HB3 0.00 0.17 -0.10 -0.04 2.03 2.07 3dfhA1 MET 314 HG2 -0.01 0.22 -0.19 -0.04 2.63 2.60 3dfhA1 MET 314 HG3 0.01 -0.14 -0.02 -0.04 2.56 2.37 3dfhA1 MET 314 HE3 0.02 0.04 0.02 -0.04 2.10 2.13 3dfhA1 THR 315 H -0.10 0.01 0.17 -0.55 8.28 7.81 3dfhA1 THR 315 HA -0.32 0.31 0.67 -0.75 4.39 4.30 3dfhA1 THR 315 HB -1.50 0.14 0.07 -0.04 4.32 2.99 3dfhA1 THR 315 HG23 -0.15 0.04 -0.04 -0.04 1.22 1.03 3dfhA1 PRO 316 HA -0.24 0.10 0.36 -0.51 4.44 4.15 3dfhA1 PRO 316 HB2 -0.31 0.08 -0.09 -0.04 2.28 1.93 3dfhA1 PRO 316 HB3 -0.38 0.06 0.06 -0.04 2.02 1.71 3dfhA1 PRO 316 HG2 -0.52 0.20 0.02 -0.04 2.03 1.69 3dfhA1 PRO 316 HG3 -1.66 0.07 -0.00 -0.04 2.03 0.40 3dfhA1 PRO 316 HD2 -1.29 0.10 0.15 -0.04 3.68 2.60 3dfhA1 PRO 316 HD3 -0.62 0.23 0.13 -0.04 3.65 3.35 3dfhA1 ILE 317 H -0.39 0.06 -0.59 -0.55 8.25 6.77 3dfhA1 ILE 317 HA -0.03 0.17 0.40 -0.75 4.18 3.98 3dfhA1 ILE 317 HB -0.07 -0.06 -0.11 -0.04 1.89 1.60 3dfhA1 ILE 317 HG12 0.03 0.11 -0.38 -0.04 1.49 1.20 3dfhA1 ILE 317 HG13 -0.01 0.01 -0.25 -0.04 1.21 0.92 3dfhA1 ILE 317 HG23 0.11 -0.01 -0.30 -0.04 0.93 0.70 3dfhA1 ILE 317 HD13 0.22 -0.03 -0.31 -0.04 0.88 0.72 3dfhA1 GLY 318 H -0.10 0.20 -0.17 -0.55 8.43 7.82 3dfhA1 GLY 318 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 3dfhA1 GLY 318 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 3dfhA1 ALA 319 H -0.03 0.42 -0.23 -0.55 8.40 8.02 3dfhA1 ALA 319 HA 0.03 0.04 0.30 -0.75 4.34 3.95 3dfhA1 ALA 319 HB3 0.09 0.05 -0.02 -0.04 1.41 1.49 3dfhA1 ALA 320 H 0.01 0.44 -0.34 -0.55 8.40 7.96 3dfhA1 ALA 320 HA -0.00 0.04 0.38 -0.75 4.34 3.99 3dfhA1 ALA 320 HB3 0.05 0.07 0.10 -0.04 1.41 1.59 3dfhA1 VAL 321 H 0.07 0.44 -0.18 -0.55 8.24 8.02 3dfhA1 VAL 321 HA 0.21 0.02 0.56 -0.75 4.13 4.16 3dfhA1 VAL 321 HB 0.02 0.14 0.16 -0.04 2.12 2.41 3dfhA1 VAL 321 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.74 3dfhA1 VAL 321 HG23 0.08 0.03 0.10 -0.04 0.95 1.13 3dfhA1 ASN 322 H 0.03 0.51 -0.22 -0.55 8.53 8.31 3dfhA1 ASN 322 HA 0.04 -0.05 0.38 -0.75 4.76 4.39 3dfhA1 ASN 322 HB2 0.04 0.14 0.15 -0.04 2.88 3.17 3dfhA1 ASN 322 HB3 0.13 0.01 -0.03 -0.04 2.79 2.85 3dfhA1 ASN 322 HD21 -0.03 -0.11 -0.05 -0.04 7.03 6.79 3dfhA1 ASN 322 HD22 0.10 0.09 -0.15 -0.04 7.74 7.74 3dfhA1 THR 323 H 0.03 0.60 -0.13 -0.55 8.28 8.23 3dfhA1 THR 323 HA 0.02 0.05 0.36 -0.75 4.39 4.08 3dfhA1 THR 323 HB -0.09 0.06 0.06 -0.04 4.32 4.31 3dfhA1 THR 323 HG23 -0.07 0.03 -0.49 -0.04 1.22 0.64 3dfhA1 HIS 324 H 0.00 0.60 -0.06 -0.55 8.41 8.41 3dfhA1 HIS 324 HA 0.09 0.02 0.49 -0.75 4.63 4.47 3dfhA1 HIS 324 HB2 0.11 0.14 0.19 -0.04 3.26 3.67 3dfhA1 HIS 324 HB3 0.12 -0.08 -0.06 -0.04 3.20 3.14 3dfhA1 HIS 324 HD2 0.05 -0.04 -0.07 -0.04 6.97 6.86 3dfhA1 HIS 324 HE1 0.17 0.32 0.06 -0.04 7.75 8.26 3dfhA1 LEU 325 H 0.22 0.51 -0.24 -0.55 8.37 8.32 3dfhA1 LEU 325 HA 0.24 0.02 0.48 -0.75 4.35 4.34 3dfhA1 LEU 325 HB2 0.17 0.11 0.15 -0.04 1.64 2.03 3dfhA1 LEU 325 HB3 0.24 -0.06 -0.01 -0.04 1.64 1.76 3dfhA1 LEU 325 HG 0.09 0.07 -0.00 -0.04 1.64 1.76 3dfhA1 LEU 325 HD13 -0.28 -0.05 -0.12 -0.04 0.93 0.44 3dfhA1 LEU 325 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.43 3dfhA1 ASN 326 H 0.14 0.58 -0.16 -0.55 8.53 8.55 3dfhA1 ASN 326 HA 0.08 -0.01 0.37 -0.75 4.76 4.44 3dfhA1 ASN 326 HB2 0.05 0.03 0.07 -0.04 2.88 2.99 3dfhA1 ASN 326 HB3 0.02 0.01 -0.13 -0.04 2.79 2.64 3dfhA1 ASN 326 HD21 0.14 -0.09 -0.13 -0.04 7.03 6.92 3dfhA1 ASN 326 HD22 0.06 -0.03 -0.25 -0.04 7.74 7.48 3dfhA1 VAL 327 H 0.05 0.41 -0.17 -0.55 8.24 7.97 3dfhA1 VAL 327 HA -0.03 0.18 0.60 -0.75 4.13 4.13 3dfhA1 VAL 327 HB -0.11 0.15 0.01 -0.04 2.12 2.13 3dfhA1 VAL 327 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.60 3dfhA1 VAL 327 HG23 -0.26 0.00 -0.06 -0.04 0.95 0.59 3dfhA1 HIS 328 H 0.22 0.24 -0.27 -0.55 8.41 8.05 3dfhA1 HIS 328 HA 0.12 0.12 0.86 -0.75 4.63 4.97 3dfhA1 HIS 328 HB2 0.34 -0.05 0.13 -0.04 3.26 3.65 3dfhA1 HIS 328 HB3 0.23 -0.03 0.19 -0.04 3.20 3.55 3dfhA1 HIS 328 HD2 -0.10 -0.11 -0.12 -0.04 6.97 6.60 3dfhA1 HIS 328 HE1 0.14 0.02 -0.31 -0.04 7.75 7.56 3dfhA1 LEU 329 H 0.11 0.69 0.09 -0.55 8.37 8.72 3dfhA1 LEU 329 HA -0.14 0.01 0.31 -0.75 4.35 3.77 3dfhA1 LEU 329 HB2 0.04 0.06 0.12 -0.04 1.64 1.81 3dfhA1 LEU 329 HB3 0.01 -0.12 -0.00 -0.04 1.64 1.48 3dfhA1 LEU 329 HG 0.10 0.05 0.07 -0.04 1.64 1.82 3dfhA1 LEU 329 HD13 0.11 -0.04 -0.04 -0.04 0.93 0.91 3dfhA1 LEU 329 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3dfhA1 HIS 330 H 0.03 0.10 0.18 -0.55 8.41 8.17 3dfhA1 HIS 330 HA -0.07 0.15 0.41 -0.75 4.63 4.37 3dfhA1 HIS 330 HB2 -0.07 0.01 0.17 -0.04 3.26 3.33 3dfhA1 HIS 330 HB3 -0.06 -0.09 0.09 -0.04 3.20 3.10 3dfhA1 HIS 330 HD2 -0.05 0.03 0.06 -0.04 6.97 6.96 3dfhA1 HIS 330 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 3dfhA1 ASN 331 H 0.03 -0.02 -0.25 -0.55 8.53 7.75 3dfhA1 ASN 331 HA -0.07 0.26 0.63 -0.75 4.76 4.82 3dfhA1 ASN 331 HB2 -0.04 -0.09 0.02 -0.04 2.88 2.73 3dfhA1 ASN 331 HB3 -0.12 -0.02 0.16 -0.04 2.79 2.77 3dfhA1 ASN 331 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.85 3dfhA1 ASN 331 HD22 -0.09 0.47 -0.24 -0.04 7.74 7.84 3dfhA1 ALA 332 H -0.07 0.47 -0.45 -0.55 8.40 7.80 3dfhA1 ALA 332 HA -0.18 -0.16 0.55 -0.75 4.34 3.80 3dfhA1 ALA 332 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 3dfhA1 ALA 333 H -0.07 0.44 0.43 -0.55 8.40 8.65 3dfhA1 ALA 333 HA 0.01 0.27 0.93 -0.75 4.34 4.81 3dfhA1 ALA 333 HB3 0.20 -0.01 0.01 -0.04 1.41 1.57 3dfhA1 ILE 334 H 0.01 0.26 0.31 -0.55 8.25 8.28 3dfhA1 ILE 334 HA -0.08 0.30 0.76 -0.75 4.18 4.41 3dfhA1 ILE 334 HB -0.04 0.09 -0.43 -0.04 1.89 1.48 3dfhA1 ILE 334 HG12 0.12 -0.13 -0.27 -0.04 1.49 1.17 3dfhA1 ILE 334 HG13 -0.21 0.19 -0.25 -0.04 1.21 0.90 3dfhA1 ILE 334 HG23 0.17 -0.04 -0.24 -0.04 0.93 0.78 3dfhA1 ILE 334 HD13 -0.78 -0.00 -0.27 -0.04 0.88 -0.21 3dfhA1 GLN 335 H -0.08 0.82 0.33 -0.55 8.47 9.00 3dfhA1 GLN 335 HA -0.00 0.16 0.93 -0.75 4.36 4.69 3dfhA1 GLN 335 HB2 0.00 0.01 -0.16 -0.04 2.15 1.96 3dfhA1 GLN 335 HB3 -0.04 0.03 -0.11 -0.04 2.02 1.86 3dfhA1 GLN 335 HG2 -0.04 0.17 -0.23 -0.04 2.40 2.26 3dfhA1 GLN 335 HG3 0.01 -0.07 0.01 -0.04 2.39 2.29 3dfhA1 GLN 335 HE21 0.03 0.11 -0.03 -0.04 6.97 7.04 3dfhA1 GLN 335 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 3dfhA1 GLU 336 H -0.12 0.18 0.10 -0.55 8.60 8.21 3dfhA1 GLU 336 HA -1.25 0.10 0.41 -0.75 4.29 2.79 3dfhA1 GLU 336 HB2 -0.32 0.01 -0.04 -0.04 2.09 1.70 3dfhA1 GLU 336 HB3 -0.16 -0.09 0.13 -0.04 1.99 1.82 3dfhA1 GLU 336 HG2 -0.10 0.25 -0.23 -0.04 2.34 2.22 3dfhA1 GLU 336 HG3 -0.60 0.02 -0.01 -0.04 2.34 1.71 3dfhA1 HIS 337 H -0.54 0.54 0.31 -0.55 8.41 8.18 3dfhA1 HIS 337 HA -0.20 0.05 0.38 -0.75 4.63 4.11 3dfhA1 HIS 337 HB2 -0.43 0.13 -0.01 -0.04 3.26 2.91 3dfhA1 HIS 337 HB3 -0.27 -0.11 0.17 -0.04 3.20 2.94 3dfhA1 HIS 337 HD2 -0.13 -0.08 -0.06 -0.04 6.97 6.66 3dfhA1 HIS 337 HE1 0.02 0.04 -0.09 -0.04 7.75 7.68 3dfhA1 VAL 338 H -0.34 0.21 0.10 -0.55 8.24 7.66 3dfhA1 VAL 338 HA -0.44 0.15 0.87 -0.75 4.13 3.95 3dfhA1 VAL 338 HB -0.60 -0.05 0.01 -0.04 2.12 1.44 3dfhA1 VAL 338 HG13 -0.29 0.04 -0.13 -0.04 0.97 0.55 3dfhA1 VAL 338 HG23 -0.11 0.05 -0.25 -0.04 0.95 0.59 3dfhA1 GLU 339 H -0.55 0.12 -0.00 -0.55 8.60 7.62 3dfhA1 GLU 339 HA -0.40 0.08 0.59 -0.75 4.29 3.80 3dfhA1 GLU 339 HB2 -0.16 -0.00 0.11 -0.04 2.09 2.00 3dfhA1 GLU 339 HB3 -0.12 -0.05 0.05 -0.04 1.99 1.82 3dfhA1 GLU 339 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.28 3dfhA1 GLU 339 HG3 0.00 0.01 -0.16 -0.04 2.34 2.16 3dfhA1 TYR 340 H -0.11 0.24 0.18 -0.55 8.29 8.06 3dfhA1 TYR 340 HA -0.12 0.11 0.91 -0.75 4.56 4.71 3dfhA1 TYR 340 HB2 -0.37 0.03 0.07 -0.04 3.06 2.75 3dfhA1 TYR 340 HB3 -0.52 -0.04 -0.04 -0.04 2.98 2.34 3dfhA1 TYR 340 HD2 -0.09 0.01 -0.06 -0.04 7.15 6.96 3dfhA1 TYR 340 HE2 -0.10 0.12 -0.11 -0.04 6.85 6.72 3dfhA1 ASN 341 H 0.06 0.08 0.10 -0.55 8.53 8.22 3dfhA1 ASN 341 HA 0.10 0.17 0.50 -0.75 4.76 4.77 3dfhA1 ASN 341 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 3dfhA1 ASN 341 HB3 0.03 0.07 0.10 -0.04 2.79 2.95 3dfhA1 ASN 341 HD21 -0.07 0.04 -0.51 -0.04 7.03 6.45 3dfhA1 ASN 341 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 3dfhA1 GLY 342 H 0.09 0.18 0.17 -0.55 8.43 8.32 3dfhA1 GLY 342 HA2 0.19 0.14 0.39 -0.51 4.01 4.22 3dfhA1 GLY 342 HA3 0.09 0.09 0.33 -0.51 4.01 4.01 3dfhA1 ASN 343 H -0.01 0.10 -0.12 -0.55 8.53 7.95 3dfhA1 ASN 343 HA -0.05 0.10 0.51 -0.75 4.76 4.57 3dfhA1 ASN 343 HB2 -0.28 0.11 0.14 -0.04 2.88 2.81 3dfhA1 ASN 343 HB3 -0.95 0.01 0.07 -0.04 2.79 1.88 3dfhA1 ASN 343 HD21 0.07 -0.04 0.07 -0.04 7.03 7.09 3dfhA1 ASN 343 HD22 -0.08 0.29 0.19 -0.04 7.74 8.10 3dfhA1 THR 344 H -0.08 0.04 -0.24 -0.55 8.28 7.45 3dfhA1 THR 344 HA 0.00 0.05 0.41 -0.75 4.39 4.10 3dfhA1 THR 344 HB -0.08 0.07 0.05 -0.04 4.32 4.32 3dfhA1 THR 344 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.15 3dfhA1 HIS 345 H 0.02 0.38 -0.34 -0.55 8.41 7.92 3dfhA1 HIS 345 HA 0.00 0.14 0.32 -0.75 4.63 4.35 3dfhA1 HIS 345 HB2 0.03 0.04 0.09 -0.04 3.26 3.39 3dfhA1 HIS 345 HB3 0.03 -0.04 -0.06 -0.04 3.20 3.08 3dfhA1 HIS 345 HD2 0.09 -0.03 -0.36 -0.04 6.97 6.63 3dfhA1 HIS 345 HE1 0.16 0.13 -0.07 -0.04 7.75 7.92 3dfhA1 LYS 346 H 0.07 0.43 -0.19 -0.55 8.42 8.17 3dfhA1 LYS 346 HA 0.04 0.02 0.49 -0.75 4.32 4.12 3dfhA1 LYS 346 HB2 0.07 -0.00 0.12 -0.04 1.87 2.01 3dfhA1 LYS 346 HB3 0.06 0.09 0.16 -0.04 1.79 2.06 3dfhA1 LYS 346 HG2 0.06 -0.03 -0.26 -0.04 1.46 1.19 3dfhA1 LYS 346 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 3dfhA1 LYS 346 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.72 3dfhA1 LYS 346 HD3 0.17 0.02 -0.01 -0.04 1.68 1.82 3dfhA1 LYS 346 HE2 0.07 -0.04 -0.03 -0.04 2.99 2.96 3dfhA1 LYS 346 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 3dfhA1 VAL 347 H -0.05 0.62 -0.12 -0.55 8.24 8.14 3dfhA1 VAL 347 HA -0.17 -0.04 0.46 -0.75 4.13 3.62 3dfhA1 VAL 347 HB -0.14 0.07 0.07 -0.04 2.12 2.07 3dfhA1 VAL 347 HG13 -0.79 -0.03 -0.09 -0.04 0.97 0.02 3dfhA1 VAL 347 HG23 -0.07 0.04 -0.15 -0.04 0.95 0.74 3dfhA1 PHE 348 H 0.02 0.39 -0.63 -0.55 8.34 7.57 3dfhA1 PHE 348 HA -0.08 0.20 0.89 -0.75 4.62 4.88 3dfhA1 PHE 348 HB2 -0.21 0.08 0.14 -0.04 3.15 3.12 3dfhA1 PHE 348 HB3 -0.15 -0.07 0.04 -0.04 3.06 2.84 3dfhA1 PHE 348 HD2 -0.12 0.17 -0.08 -0.04 7.28 7.21 3dfhA1 PHE 348 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 3dfhA1 PHE 348 HZ 0.01 -0.00 -0.15 -0.04 7.32 7.14 3dfhA1 PRO 349 HA 0.07 0.17 0.41 -0.51 4.44 4.57 3dfhA1 PRO 349 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.18 3dfhA1 PRO 349 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3dfhA1 PRO 349 HG2 -0.03 -0.06 -0.02 -0.04 2.03 1.87 3dfhA1 PRO 349 HG3 -0.01 0.20 0.02 -0.04 2.03 2.20 3dfhA1 PRO 349 HD2 -0.05 0.02 -0.02 -0.04 3.68 3.59 3dfhA1 PRO 349 HD3 -0.09 0.19 -0.44 -0.04 3.65 3.27 3dfhA1 ASN 350 H 0.05 0.11 0.16 -0.55 8.53 8.30 3dfhA1 ASN 350 HA 0.04 0.01 0.29 -0.75 4.76 4.35 3dfhA1 ASN 350 HB2 0.02 0.22 0.10 -0.04 2.88 3.18 3dfhA1 ASN 350 HB3 0.03 -0.02 0.20 -0.04 2.79 2.95 3dfhA1 ASN 350 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 3dfhA1 ASN 350 HD22 0.01 0.08 -0.09 -0.04 7.74 7.70 3dfhA1 ALA 351 H 0.10 0.13 -0.21 -0.55 8.40 7.87 3dfhA1 ALA 351 HA 0.01 0.02 0.54 -0.75 4.34 4.16 3dfhA1 ALA 351 HB3 -0.07 0.02 0.05 -0.04 1.41 1.36 3dfhA1 ALA 352 H 0.07 0.09 0.17 -0.55 8.40 8.18 3dfhA1 ALA 352 HA 0.09 0.04 0.42 -0.75 4.34 4.14 3dfhA1 ALA 352 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 3dfhA1 GLU 353 H 0.11 0.16 0.18 -0.55 8.60 8.51 3dfhA1 GLU 353 HA 0.19 0.19 0.94 -0.75 4.29 4.85 3dfhA1 GLU 353 HB2 0.10 -0.02 0.06 -0.04 2.09 2.19 3dfhA1 GLU 353 HB3 0.15 0.05 0.06 -0.04 1.99 2.21 3dfhA1 GLU 353 HG2 0.26 0.07 -0.38 -0.04 2.34 2.26 3dfhA1 GLU 353 HG3 0.12 -0.04 -0.02 -0.04 2.34 2.36 3dfhA1 PRO 354 HA 0.11 0.27 0.22 -0.51 4.44 4.53 3dfhA1 PRO 354 HB2 0.06 -0.02 -0.07 -0.04 2.28 2.21 3dfhA1 PRO 354 HB3 0.06 -0.01 -0.17 -0.04 2.02 1.86 3dfhA1 PRO 354 HG2 0.26 -0.01 -0.05 -0.04 2.03 2.19 3dfhA1 PRO 354 HG3 0.19 0.05 -0.10 -0.04 2.03 2.12 3dfhA1 PRO 354 HD2 0.23 0.07 0.14 -0.04 3.68 4.08 3dfhA1 PRO 354 HD3 0.21 0.17 0.18 -0.04 3.65 4.17 3dfhA1 ILE 355 H 0.12 0.73 0.25 -0.55 8.25 8.80 3dfhA1 ILE 355 HA 0.02 0.13 0.91 -0.75 4.18 4.49 3dfhA1 ILE 355 HB 0.25 0.02 0.17 -0.04 1.89 2.29 3dfhA1 ILE 355 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.42 3dfhA1 ILE 355 HG13 0.10 0.27 -0.30 -0.04 1.21 1.24 3dfhA1 ILE 355 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3dfhA1 ILE 355 HD13 -0.09 -0.03 -0.00 -0.04 0.88 0.71 3dfhA1 ASN 356 H -0.08 0.22 0.10 -0.55 8.53 8.23 3dfhA1 ASN 356 HA -0.11 0.22 0.41 -0.75 4.76 4.53 3dfhA1 ASN 356 HB2 0.04 -0.10 -0.20 -0.04 2.88 2.58 3dfhA1 ASN 356 HB3 0.15 0.11 0.23 -0.04 2.79 3.24 3dfhA1 ASN 356 HD21 0.05 -0.01 0.06 -0.04 7.03 7.09 3dfhA1 ASN 356 HD22 0.11 -0.02 0.08 -0.04 7.74 7.87 3dfhA1 GLY 357 H -0.39 0.01 -0.34 -0.55 8.43 7.16 3dfhA1 GLY 357 HA2 -0.57 -0.08 0.18 -0.51 4.01 3.03 3dfhA1 GLY 357 HA3 -0.31 0.27 0.30 -0.51 4.01 3.76 3dfhA1 TYR 358 H 0.07 0.21 -0.45 -0.55 8.29 7.57 3dfhA1 TYR 358 HA -0.07 0.29 0.97 -0.75 4.56 5.00 3dfhA1 TYR 358 HB2 0.01 0.09 -0.07 -0.04 3.06 3.05 3dfhA1 TYR 358 HB3 -0.30 -0.03 -0.22 -0.04 2.98 2.39 3dfhA1 TYR 358 HD2 -0.08 0.07 -0.41 -0.04 7.15 6.69 3dfhA1 TYR 358 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 3dfhA1 LEU 359 H 0.00 0.66 0.17 -0.55 8.37 8.65 3dfhA1 LEU 359 HA 0.14 0.14 0.78 -0.75 4.35 4.66 3dfhA1 LEU 359 HB2 0.01 0.06 -0.02 -0.04 1.64 1.65 3dfhA1 LEU 359 HB3 0.03 0.01 -0.18 -0.04 1.64 1.46 3dfhA1 LEU 359 HG 0.08 -0.06 -0.30 -0.04 1.64 1.31 3dfhA1 LEU 359 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 3dfhA1 LEU 359 HD23 0.12 0.04 -0.37 -0.04 0.89 0.65 3dfhA1 TYR 360 H 0.30 0.17 0.04 -0.55 8.29 8.25 3dfhA1 TYR 360 HA -0.02 0.19 0.87 -0.75 4.56 4.84 3dfhA1 TYR 360 HB2 0.01 -0.06 0.04 -0.04 3.06 3.01 3dfhA1 TYR 360 HB3 -0.01 0.12 -0.00 -0.04 2.98 3.05 3dfhA1 TYR 360 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 3dfhA1 TYR 360 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.73 3dfhA1 ALA 361 H -0.05 0.22 0.09 -0.55 8.40 8.11 3dfhA1 ALA 361 HA -0.18 -0.01 0.52 -0.75 4.34 3.91 3dfhA1 ALA 361 HB3 -0.29 0.02 -0.02 -0.04 1.41 1.08 3dfhA1 SER 362 H -0.15 0.08 0.19 -0.55 8.46 8.03 3dfhA1 SER 362 HA 0.07 0.03 0.54 -0.75 4.49 4.36 3dfhA1 SER 362 HB2 0.06 0.05 0.18 -0.04 3.95 4.20 3dfhA1 SER 362 HB3 0.09 0.07 0.22 -0.04 3.93 4.27 3dfhA1 GLU 363 H 0.08 0.07 0.15 -0.55 8.60 8.36 3dfhA1 GLU 363 HA 0.16 0.26 0.99 -0.75 4.29 4.94 3dfhA1 GLU 363 HB2 0.06 -0.05 0.04 -0.04 2.09 2.11 3dfhA1 GLU 363 HB3 0.07 -0.00 0.16 -0.04 1.99 2.17 3dfhA1 GLU 363 HG2 0.11 0.11 -0.13 -0.04 2.34 2.39 3dfhA1 GLU 363 HG3 0.08 -0.03 -0.01 -0.04 2.34 2.34 3dfhA1 ILE 364 H 0.08 -0.02 -0.06 -0.55 8.25 7.70 3dfhA1 ILE 364 HA 0.03 0.19 0.73 -0.75 4.18 4.37 3dfhA1 ILE 364 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 3dfhA1 ILE 364 HG12 0.06 -0.08 0.00 -0.04 1.49 1.43 3dfhA1 ILE 364 HG13 0.05 0.12 -0.39 -0.04 1.21 0.95 3dfhA1 ILE 364 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 3dfhA1 ILE 364 HD13 0.03 0.01 -0.03 -0.04 0.88 0.84 3dfhA1 ALA 365 H 0.02 0.08 -0.01 -0.55 8.40 7.93 3dfhA1 ALA 365 HA -0.02 0.09 -0.27 -0.75 4.34 3.39 3dfhA1 ALA 365 HB3 0.01 0.02 -0.03 -0.04 1.41 1.36 3dfhA1 GLY 366 H -0.05 0.61 -0.02 -0.55 8.43 8.43 3dfhA1 GLY 366 HA2 -0.02 0.03 0.31 -0.51 4.01 3.83 3dfhA1 GLY 366 HA3 0.03 0.07 0.53 -0.51 4.01 4.13 3dfhA1 ILE 367 H 0.06 0.12 0.23 -0.55 8.25 8.11 3dfhA1 ILE 367 HA 0.01 0.04 0.61 -0.75 4.18 4.08 3dfhA1 ILE 367 HB 0.11 0.03 0.21 -0.04 1.89 2.20 3dfhA1 ILE 367 HG12 0.07 -0.02 0.09 -0.04 1.49 1.59 3dfhA1 ILE 367 HG13 0.09 -0.09 0.19 -0.04 1.21 1.36 3dfhA1 ILE 367 HG23 0.13 -0.01 -0.05 -0.04 0.93 0.96 3dfhA1 ILE 367 HD13 0.15 0.03 0.12 -0.04 0.88 1.13 3dfhA1 GLY 368 H 0.07 0.10 -0.11 -0.55 8.43 7.94 3dfhA1 GLY 368 HA2 0.06 0.05 0.13 -0.51 4.01 3.74 3dfhA1 GLY 368 HA3 0.11 0.14 0.59 -0.51 4.01 4.34 3dfhA1 VAL 369 H 0.04 0.10 -0.18 -0.55 8.24 7.65 3dfhA1 VAL 369 HA -0.02 0.30 0.79 -0.75 4.13 4.44 3dfhA1 VAL 369 HB 0.01 -0.15 -0.11 -0.04 2.12 1.83 3dfhA1 VAL 369 HG13 0.02 0.06 -0.26 -0.04 0.97 0.74 3dfhA1 VAL 369 HG23 0.02 0.04 -0.34 -0.04 0.95 0.62 3dfhA1 GLU 370 H -0.12 0.28 0.03 -0.55 8.60 8.25 3dfhA1 GLU 370 HA -0.72 0.11 0.69 -0.75 4.29 3.62 3dfhA1 GLU 370 HB2 -0.35 0.06 -0.06 -0.04 2.09 1.69 3dfhA1 GLU 370 HB3 -1.27 -0.04 0.12 -0.04 1.99 0.76 3dfhA1 GLU 370 HG2 -0.46 0.06 -0.35 -0.04 2.34 1.55 3dfhA1 GLU 370 HG3 -0.20 0.01 -0.31 -0.04 2.34 1.79 3dfhA1 ILE 371 H -0.50 0.17 0.13 -0.55 8.25 7.50 3dfhA1 ILE 371 HA -0.33 0.39 1.03 -0.75 4.18 4.51 3dfhA1 ILE 371 HB 0.14 -0.05 -0.07 -0.04 1.89 1.87 3dfhA1 ILE 371 HG12 -0.20 -0.06 -0.40 -0.04 1.49 0.79 3dfhA1 ILE 371 HG13 -0.83 0.24 0.03 -0.04 1.21 0.61 3dfhA1 ILE 371 HG23 0.19 -0.04 -0.10 -0.04 0.93 0.94 3dfhA1 ILE 371 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.68 3dfhA1 ASP 372 H -0.28 0.84 0.23 -0.55 8.40 8.64 3dfhA1 ASP 372 HA -0.06 0.08 0.79 -0.75 4.63 4.68 3dfhA1 ASP 372 HB2 -0.07 0.07 0.07 -0.04 2.71 2.73 3dfhA1 ASP 372 HB3 -0.11 0.21 0.24 -0.04 2.70 3.00 3dfhA1 ARG 373 H -0.02 0.21 0.08 -0.55 8.46 8.18 3dfhA1 ARG 373 HA -0.04 0.11 0.17 -0.75 4.34 3.82 3dfhA1 ARG 373 HB2 -0.02 0.03 -0.02 -0.04 1.90 1.85 3dfhA1 ARG 373 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 3dfhA1 ARG 373 HG2 0.01 0.06 0.06 -0.04 1.67 1.76 3dfhA1 ARG 373 HG3 -0.01 -0.11 0.08 -0.04 1.67 1.58 3dfhA1 ARG 373 HD2 -0.04 0.01 -0.07 -0.04 3.22 3.08 3dfhA1 ARG 373 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.11 3dfhA1 GLU 374 H -0.02 0.12 -0.04 -0.55 8.60 8.11 3dfhA1 GLU 374 HA -0.02 0.09 0.43 -0.75 4.29 4.03 3dfhA1 GLU 374 HB2 -0.02 0.07 -0.06 -0.04 2.09 2.04 3dfhA1 GLU 374 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 3dfhA1 GLU 374 HG2 -0.02 -0.29 0.03 -0.04 2.34 2.03 3dfhA1 GLU 374 HG3 -0.01 0.09 -0.01 -0.04 2.34 2.37 3dfhA1 ALA 375 H -0.02 0.06 -0.26 -0.55 8.40 7.64 3dfhA1 ALA 375 HA 0.04 0.02 0.29 -0.75 4.34 3.93 3dfhA1 ALA 375 HB3 -0.00 0.07 -0.02 -0.04 1.41 1.41 3dfhA1 ALA 376 H -0.03 0.26 -0.45 -0.55 8.40 7.64 3dfhA1 ALA 376 HA 0.13 0.02 0.32 -0.75 4.34 4.06 3dfhA1 ALA 376 HB3 -0.05 0.00 0.00 -0.04 1.41 1.32 3dfhA1 ALA 377 H -0.01 0.55 -0.05 -0.55 8.40 8.34 3dfhA1 ALA 377 HA -0.00 0.01 0.46 -0.75 4.34 4.06 3dfhA1 ALA 377 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3dfhA1 GLU 378 H -0.11 0.42 -0.30 -0.55 8.60 8.06 3dfhA1 GLU 378 HA -0.27 -0.00 0.45 -0.75 4.29 3.72 3dfhA1 GLU 378 HB2 -1.18 0.09 -0.00 -0.04 2.09 0.96 3dfhA1 GLU 378 HB3 -0.64 -0.08 0.12 -0.04 1.99 1.36 3dfhA1 GLU 378 HG2 -0.17 -0.07 -0.01 -0.04 2.34 2.05 3dfhA1 GLU 378 HG3 -0.13 0.18 0.04 -0.04 2.34 2.39 3dfhA1 PHE 379 H 0.01 0.38 -0.83 -0.55 8.34 7.34 3dfhA1 PHE 379 HA 0.01 0.23 0.93 -0.75 4.62 5.04 3dfhA1 PHE 379 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 3dfhA1 PHE 379 HB3 0.02 -0.10 -0.24 -0.04 3.06 2.70 3dfhA1 PHE 379 HD2 -0.00 0.14 -0.05 -0.04 7.28 7.33 3dfhA1 PHE 379 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.32 3dfhA1 PHE 379 HZ 0.01 -0.06 0.00 -0.04 7.32 7.23 3dfhA1 PRO 380 HA 0.06 0.14 0.29 -0.51 4.44 4.42 3dfhA1 PRO 380 HB2 0.02 -0.03 0.08 -0.04 2.28 2.30 3dfhA1 PRO 380 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 3dfhA1 PRO 380 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 3dfhA1 PRO 380 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 3dfhA1 PRO 380 HD2 -0.04 0.21 -0.25 -0.04 3.68 3.56 3dfhA1 PRO 380 HD3 -0.04 0.57 -0.08 -0.04 3.65 4.06