============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 9 1.000 -12.010 8.825 90.425 -99.200 -91.000 HIS 15 0.900 -3.534 2.245 83.788 -99.200 -91.000 TYR 21 0.840 7.427 10.743 85.768 -99.200 -91.000 TYR 24 0.840 9.806 18.307 84.528 -99.200 -91.000 TRP 25 1.040 7.794 15.672 80.891 -99.200 -91.000 TRP6 25 1.020 9.961 16.221 80.099 -99.200 -91.000 TYR 44 0.840 8.496 2.093 53.749 -99.200 -91.000 PHE 45 1.000 15.010 2.440 52.815 -99.200 -91.000 TRP 53 1.040 17.595 -0.647 57.177 -99.200 -91.000 TRP6 53 1.020 15.281 -0.177 56.924 -99.200 -91.000 PHE 54 1.000 14.420 -0.108 62.368 -99.200 -91.000 HIS 67 0.900 21.473 5.055 78.336 -99.200 -91.000 TYR 79 0.840 26.938 -3.366 66.104 -99.200 -91.000 HIS 95 0.900 12.519 -13.789 65.317 -99.200 -91.000 PHE 114 1.000 6.538 -14.687 86.132 -99.200 -91.000 TYR 115 0.840 6.297 -6.188 81.927 -99.200 -91.000 TYR 118 0.840 9.621 -9.615 80.919 -99.200 -91.000 TYR 124 0.840 1.939 -11.849 70.592 -99.200 -91.000 TYR 130 0.840 9.257 -17.259 71.131 -99.200 -91.000 TRP 132 1.040 6.256 -18.093 80.815 -99.200 -91.000 TRP6 132 1.020 7.839 -16.399 81.250 -99.200 -91.000 TRP 137 1.040 14.162 -17.435 92.072 -99.200 -91.000 TRP6 137 1.020 16.387 -17.280 92.853 -99.200 -91.000 PHE 139 1.000 15.064 -23.480 82.532 -99.200 -91.000 TYR 145 0.840 19.424 -20.768 80.529 -99.200 -91.000 HIS 169 0.900 21.262 -8.368 81.995 -99.200 -91.000 PHE 171 1.000 19.893 -3.151 83.124 -99.200 -91.000 TYR 173 0.840 9.636 0.751 85.706 -99.200 -91.000 TYR 174 0.840 20.664 1.019 86.702 -99.200 -91.000 TRP 175 1.040 16.105 5.440 83.175 -99.200 -91.000 TRP6 175 1.020 17.645 6.571 81.766 -99.200 -91.000 HIS 177 0.900 13.243 8.961 87.161 -99.200 -91.000 TYR 178 0.840 11.242 5.576 87.927 -99.200 -91.000 HIS 187 0.900 24.842 -6.895 82.887 -99.200 -91.000 PHE 192 1.000 18.707 1.536 79.831 -99.200 -91.000 PHE 194 1.000 10.461 9.685 75.567 -99.200 -91.000 HIS 199 0.900 7.188 12.856 77.268 -99.200 -91.000 TRP 206 1.040 17.663 3.442 74.553 -99.200 -91.000 TRP6 206 1.020 16.207 5.184 75.269 -99.200 -91.000 TYR 221 0.840 10.311 -9.331 66.136 -99.200 -91.000 PHE 257 1.000 11.912 13.566 84.479 -99.200 -91.000 PHE 258 1.000 17.281 11.580 85.268 -99.200 -91.000 TYR 260 0.840 8.348 17.364 89.366 -99.200 -91.000 TRP 269 1.040 7.534 4.191 96.781 -99.200 -91.000 TRP6 269 1.020 7.138 2.027 97.667 -99.200 -91.000 PHE 282 1.000 -3.955 -3.588 102.995 -99.200 -91.000 TYR 287 0.840 11.857 -1.520 97.381 -99.200 -91.000 PHE 291 1.000 28.176 7.256 96.431 -99.200 -91.000 TYR 294 0.840 22.320 12.203 87.699 -99.200 -91.000 PHE 295 1.000 19.993 12.425 92.034 -99.200 -91.000 TYR 302 0.840 12.262 7.076 97.930 -99.200 -91.000 PHE 305 1.000 4.344 -0.966 87.916 -99.200 -91.000 TRP 307 1.040 5.319 -7.983 95.499 -99.200 -91.000 TRP6 307 1.020 3.917 -8.708 93.755 -99.200 -91.000 HIS 323 0.900 -12.760 -1.772 100.425 -99.200 -91.000 HIS 339 0.900 2.605 -10.999 98.062 -99.200 -91.000 PHE 351 1.000 0.228 8.040 96.033 -99.200 -91.000 PHE 354 1.000 -3.414 2.673 96.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bwoA1 ASN 15 HA 0.01 -0.09 0.20 -0.75 4.76 4.13 3bwoA1 ASN 15 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 3bwoA1 ASN 15 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 3bwoA1 ASN 15 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 3bwoA1 ASN 15 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 3bwoA1 LYS 16 H 0.01 0.08 0.08 -0.55 8.42 8.04 3bwoA1 LYS 16 HA 0.00 0.26 0.83 -0.75 4.32 4.66 3bwoA1 LYS 16 HB2 0.00 0.05 -0.06 -0.04 1.87 1.82 3bwoA1 LYS 16 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 3bwoA1 LYS 16 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 3bwoA1 LYS 16 HG3 0.00 -0.49 0.19 -0.04 1.46 1.11 3bwoA1 LYS 16 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 3bwoA1 LYS 16 HD3 -0.01 0.14 0.08 -0.04 1.68 1.86 3bwoA1 LYS 16 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3bwoA1 LYS 16 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3bwoA1 ASN 17 H 0.00 0.16 0.08 -0.55 8.53 8.23 3bwoA1 ASN 17 HA 0.01 0.01 0.32 -0.75 4.76 4.33 3bwoA1 ASN 17 HB2 0.01 0.25 0.01 -0.04 2.88 3.10 3bwoA1 ASN 17 HB3 0.01 -0.00 0.10 -0.04 2.79 2.85 3bwoA1 ASN 17 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 3bwoA1 ASN 17 HD22 0.01 0.06 -0.12 -0.04 7.74 7.64 3bwoA1 ILE 18 H 0.02 0.14 -1.17 -0.55 8.25 6.68 3bwoA1 ILE 18 HA 0.03 0.14 0.65 -0.75 4.18 4.24 3bwoA1 ILE 18 HB 0.05 0.04 -0.16 -0.04 1.89 1.78 3bwoA1 ILE 18 HG12 0.04 0.01 -0.12 -0.04 1.49 1.37 3bwoA1 ILE 18 HG13 0.02 0.24 -0.21 -0.04 1.21 1.23 3bwoA1 ILE 18 HG23 0.04 0.00 -0.03 -0.04 0.93 0.90 3bwoA1 ILE 18 HD13 0.01 0.04 -0.08 -0.04 0.88 0.81 3bwoA1 PRO 19 HA 0.01 0.06 0.48 -0.51 4.44 4.48 3bwoA1 PRO 19 HB2 0.02 -0.12 0.07 -0.04 2.28 2.22 3bwoA1 PRO 19 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 3bwoA1 PRO 19 HG2 0.03 -0.06 0.09 -0.04 2.03 2.05 3bwoA1 PRO 19 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 3bwoA1 PRO 19 HD2 0.03 0.08 0.23 -0.04 3.68 3.97 3bwoA1 PRO 19 HD3 0.02 0.29 0.25 -0.04 3.65 4.16 3bwoA1 MET 20 H 0.00 0.17 0.17 -0.55 8.47 8.27 3bwoA1 MET 20 HA 0.01 0.13 0.47 -0.75 4.52 4.37 3bwoA1 MET 20 HB2 -0.02 -0.04 0.13 -0.04 2.15 2.18 3bwoA1 MET 20 HB3 -0.01 0.07 -0.08 -0.04 2.03 1.97 3bwoA1 MET 20 HG2 -0.08 0.01 0.06 -0.04 2.63 2.58 3bwoA1 MET 20 HG3 -0.08 0.01 0.04 -0.04 2.56 2.48 3bwoA1 MET 20 HE3 -0.23 0.01 -0.01 -0.04 2.10 1.83 3bwoA1 SER 21 H 0.04 -0.03 -0.50 -0.55 8.46 7.42 3bwoA1 SER 21 HA 0.06 0.23 0.65 -0.75 4.49 4.68 3bwoA1 SER 21 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 3bwoA1 SER 21 HB3 0.03 -0.02 0.04 -0.04 3.93 3.93 3bwoA1 ASP 22 H 0.08 0.40 -0.37 -0.55 8.40 7.97 3bwoA1 ASP 22 HA 0.04 0.18 0.64 -0.75 4.63 4.74 3bwoA1 ASP 22 HB2 0.06 0.13 0.04 -0.04 2.71 2.90 3bwoA1 ASP 22 HB3 0.04 -0.04 0.14 -0.04 2.70 2.79 3bwoA1 PHE 23 H 0.21 0.23 -0.62 -0.55 8.34 7.61 3bwoA1 PHE 23 HA 0.01 0.04 0.67 -0.75 4.62 4.59 3bwoA1 PHE 23 HB2 0.01 -0.04 -0.00 -0.04 3.15 3.07 3bwoA1 PHE 23 HB3 0.01 0.22 0.12 -0.04 3.06 3.37 3bwoA1 PHE 23 HD2 0.02 0.03 -0.13 -0.04 7.28 7.15 3bwoA1 PHE 23 HE2 0.02 -0.05 -0.07 -0.04 7.38 7.24 3bwoA1 PHE 23 HZ 0.03 -0.12 -0.03 -0.04 7.32 7.17 3bwoA1 VAL 24 H -0.41 0.09 0.15 -0.55 8.24 7.52 3bwoA1 VAL 24 HA -0.12 0.29 0.53 -0.75 4.13 4.08 3bwoA1 VAL 24 HB -0.22 -0.08 0.14 -0.04 2.12 1.93 3bwoA1 VAL 24 HG13 -0.10 -0.03 -0.26 -0.04 0.97 0.55 3bwoA1 VAL 24 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.83 3bwoA1 VAL 25 H -0.05 0.76 0.37 -0.55 8.24 8.77 3bwoA1 VAL 25 HA -0.05 0.02 0.76 -0.75 4.13 4.10 3bwoA1 VAL 25 HB 0.06 0.12 0.29 -0.04 2.12 2.54 3bwoA1 VAL 25 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.81 3bwoA1 VAL 25 HG23 0.22 0.03 -0.04 -0.04 0.95 1.12 3bwoA1 ASN 26 H -0.09 0.22 0.11 -0.55 8.53 8.23 3bwoA1 ASN 26 HA -0.12 0.09 0.95 -0.75 4.76 4.93 3bwoA1 ASN 26 HB2 -0.08 0.09 0.02 -0.04 2.88 2.88 3bwoA1 ASN 26 HB3 -0.06 -0.00 0.23 -0.04 2.79 2.91 3bwoA1 ASN 26 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 3bwoA1 ASN 26 HD22 0.03 0.07 0.00 -0.04 7.74 7.80 3bwoA1 LEU 27 H -0.16 0.74 0.21 -0.55 8.37 8.62 3bwoA1 LEU 27 HA -0.21 0.14 0.86 -0.75 4.35 4.39 3bwoA1 LEU 27 HB2 -0.27 0.14 0.19 -0.04 1.64 1.67 3bwoA1 LEU 27 HB3 -0.19 -0.11 0.30 -0.04 1.64 1.59 3bwoA1 LEU 27 HG -0.17 -0.06 -0.34 -0.04 1.64 1.03 3bwoA1 LEU 27 HD13 -0.61 0.06 -0.05 -0.04 0.93 0.29 3bwoA1 LEU 27 HD23 -0.06 0.04 -0.12 -0.04 0.89 0.71 3bwoA1 ASP 28 H -0.27 0.00 -0.25 -0.55 8.40 7.34 3bwoA1 ASP 28 HA -0.04 0.04 0.54 -0.75 4.63 4.41 3bwoA1 ASP 28 HB2 -0.06 -0.02 -0.26 -0.04 2.71 2.33 3bwoA1 ASP 28 HB3 -0.09 -0.03 -0.04 -0.04 2.70 2.51 3bwoA1 HIS 29 H -0.55 0.06 -0.08 -0.55 8.41 7.29 3bwoA1 HIS 29 HA 0.10 0.15 0.62 -0.75 4.63 4.75 3bwoA1 HIS 29 HB2 0.07 -0.03 0.02 -0.04 3.26 3.27 3bwoA1 HIS 29 HB3 0.04 0.04 -0.02 -0.04 3.20 3.22 3bwoA1 HIS 29 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 3bwoA1 HIS 29 HE1 0.02 0.06 0.05 -0.04 7.75 7.84 3bwoA1 GLY 30 H 0.32 0.12 -0.00 -0.55 8.43 8.32 3bwoA1 GLY 30 HA2 0.18 0.22 0.66 -0.51 4.01 4.57 3bwoA1 GLY 30 HA3 0.36 0.02 0.28 -0.51 4.01 4.15 3bwoA1 ASP 31 H 0.46 0.16 -0.43 -0.55 8.40 8.04 3bwoA1 ASP 31 HA 0.05 0.09 0.49 -0.75 4.63 4.49 3bwoA1 ASP 31 HB2 -0.31 -0.04 0.04 -0.04 2.71 2.36 3bwoA1 ASP 31 HB3 0.05 -0.00 0.13 -0.04 2.70 2.84 3bwoA1 PRO 32 HA 0.06 0.24 0.51 -0.51 4.44 4.74 3bwoA1 PRO 32 HB2 0.40 0.01 0.25 -0.04 2.28 2.90 3bwoA1 PRO 32 HB3 0.23 0.06 0.10 -0.04 2.02 2.36 3bwoA1 PRO 32 HG2 0.08 0.08 0.21 -0.04 2.03 2.35 3bwoA1 PRO 32 HG3 0.11 0.08 0.12 -0.04 2.03 2.30 3bwoA1 PRO 32 HD2 0.04 -0.06 0.23 -0.04 3.68 3.85 3bwoA1 PRO 32 HD3 0.09 0.44 0.41 -0.04 3.65 4.56 3bwoA1 THR 33 H 0.04 0.56 0.19 -0.55 8.28 8.52 3bwoA1 THR 33 HA 0.06 0.11 0.54 -0.75 4.39 4.34 3bwoA1 THR 33 HB 0.05 -0.05 0.13 -0.04 4.32 4.41 3bwoA1 THR 33 HG23 0.03 0.01 -0.05 -0.04 1.22 1.18 3bwoA1 ALA 34 H -0.08 0.43 -0.26 -0.55 8.40 7.94 3bwoA1 ALA 34 HA -0.04 -0.06 0.35 -0.75 4.34 3.84 3bwoA1 ALA 34 HB3 -0.28 0.09 -0.03 -0.04 1.41 1.15 3bwoA1 TYR 35 H 0.07 0.27 -0.36 -0.55 8.29 7.71 3bwoA1 TYR 35 HA 0.22 0.10 0.54 -0.75 4.56 4.67 3bwoA1 TYR 35 HB2 0.28 0.11 0.07 -0.04 3.06 3.48 3bwoA1 TYR 35 HB3 0.56 0.01 0.13 -0.04 2.98 3.64 3bwoA1 TYR 35 HD2 0.19 0.02 -0.05 -0.04 7.15 7.26 3bwoA1 TYR 35 HE2 0.16 -0.03 -0.05 -0.04 6.85 6.89 3bwoA1 GLU 36 H 0.17 0.37 -0.36 -0.55 8.60 8.24 3bwoA1 GLU 36 HA 0.23 0.05 0.33 -0.75 4.29 4.15 3bwoA1 GLU 36 HB2 0.09 0.02 0.15 -0.04 2.09 2.31 3bwoA1 GLU 36 HB3 0.09 0.02 0.11 -0.04 1.99 2.17 3bwoA1 GLU 36 HG2 0.08 -0.01 -0.15 -0.04 2.34 2.23 3bwoA1 GLU 36 HG3 0.07 -0.01 0.03 -0.04 2.34 2.38 3bwoA1 GLU 37 H 0.13 0.20 -0.20 -0.55 8.60 8.19 3bwoA1 GLU 37 HA 0.07 0.03 0.39 -0.75 4.29 4.03 3bwoA1 GLU 37 HB2 0.12 0.07 0.14 -0.04 2.09 2.38 3bwoA1 GLU 37 HB3 0.12 0.07 0.00 -0.04 1.99 2.13 3bwoA1 GLU 37 HG2 0.06 -0.03 0.06 -0.04 2.34 2.39 3bwoA1 GLU 37 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 3bwoA1 TYR 38 H 0.14 0.16 -0.19 -0.55 8.29 7.85 3bwoA1 TYR 38 HA -0.36 0.04 0.36 -0.75 4.56 3.84 3bwoA1 TYR 38 HB2 -0.75 -0.00 0.12 -0.04 3.06 2.39 3bwoA1 TYR 38 HB3 -0.35 0.18 0.19 -0.04 2.98 2.97 3bwoA1 TYR 38 HD2 -1.78 -0.00 -0.02 -0.04 7.15 5.31 3bwoA1 TYR 38 HE2 -1.30 0.13 -0.07 -0.04 6.85 5.57 3bwoA1 TRP 39 H 0.16 0.48 -0.05 -0.55 7.97 8.01 3bwoA1 TRP 39 HA -0.24 0.02 0.37 -0.75 4.62 4.01 3bwoA1 TRP 39 HB2 0.03 0.06 0.05 -0.04 3.23 3.34 3bwoA1 TRP 39 HB3 0.06 -0.05 0.03 -0.04 3.23 3.23 3bwoA1 TRP 39 HD1 0.13 0.11 -0.07 -0.04 7.22 7.34 3bwoA1 TRP 39 HE1 -0.03 0.24 0.18 -0.04 10.20 10.54 3bwoA1 TRP 39 HE3 -0.01 -0.01 0.03 -0.04 7.59 7.55 3bwoA1 TRP 39 HZ2 -0.93 -0.02 0.01 -0.04 7.44 6.45 3bwoA1 TRP 39 HZ3 -0.06 -0.00 -0.00 -0.04 7.13 7.03 3bwoA1 TRP 39 HH2 -0.30 -0.00 0.00 -0.04 7.19 6.86 3bwoA1 ARG 40 H 0.08 0.45 -0.38 -0.55 8.46 8.07 3bwoA1 ARG 40 HA 0.06 0.01 0.53 -0.75 4.34 4.18 3bwoA1 ARG 40 HB2 0.06 0.05 0.12 -0.04 1.90 2.09 3bwoA1 ARG 40 HB3 0.02 0.12 0.16 -0.04 1.80 2.05 3bwoA1 ARG 40 HG2 0.02 -0.03 0.00 -0.04 1.67 1.62 3bwoA1 ARG 40 HG3 0.03 -0.05 0.04 -0.04 1.67 1.66 3bwoA1 ARG 40 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 3bwoA1 ARG 40 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3bwoA1 LYS 41 H -0.11 0.51 0.01 -0.55 8.42 8.27 3bwoA1 LYS 41 HA -0.07 -0.00 0.46 -0.75 4.32 3.95 3bwoA1 LYS 41 HB2 -0.26 0.23 0.18 -0.04 1.87 1.99 3bwoA1 LYS 41 HB3 -0.14 -0.07 0.04 -0.04 1.79 1.58 3bwoA1 LYS 41 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.35 3bwoA1 LYS 41 HG3 -0.05 0.13 0.07 -0.04 1.46 1.56 3bwoA1 LYS 41 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3bwoA1 LYS 41 HD3 -0.06 -0.00 -0.00 -0.04 1.68 1.58 3bwoA1 LYS 41 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3bwoA1 LYS 41 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3bwoA1 MET 42 H -0.28 0.30 -0.29 -0.55 8.47 7.66 3bwoA1 MET 42 HA -0.22 0.00 0.40 -0.75 4.52 3.94 3bwoA1 MET 42 HB2 -0.04 0.20 0.10 -0.04 2.15 2.37 3bwoA1 MET 42 HB3 -0.06 -0.09 0.02 -0.04 2.03 1.85 3bwoA1 MET 42 HG2 -1.18 0.14 -0.05 -0.04 2.63 1.49 3bwoA1 MET 42 HG3 -0.63 -0.06 -0.02 -0.04 2.56 1.81 3bwoA1 MET 42 HE3 -0.09 -0.03 0.01 -0.04 2.10 1.95 3bwoA1 GLY 43 H -0.03 0.34 -0.51 -0.55 8.43 7.68 3bwoA1 GLY 43 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 3bwoA1 GLY 43 HA3 -0.02 0.04 0.42 -0.51 4.01 3.94 3bwoA1 ASP 44 H -0.00 0.17 0.18 -0.55 8.40 8.20 3bwoA1 ASP 44 HA 0.01 0.03 0.35 -0.75 4.63 4.26 3bwoA1 ASP 44 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 3bwoA1 ASP 44 HB3 -0.00 0.02 0.11 -0.04 2.70 2.79 3bwoA1 ARG 45 H 0.00 0.24 -0.47 -0.55 8.46 7.68 3bwoA1 ARG 45 HA -0.00 0.09 0.44 -0.75 4.34 4.11 3bwoA1 ARG 45 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 3bwoA1 ARG 45 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.78 3bwoA1 ARG 45 HG2 -0.01 0.16 0.06 -0.04 1.67 1.84 3bwoA1 ARG 45 HG3 0.02 0.03 -0.15 -0.04 1.67 1.53 3bwoA1 ARG 45 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.11 3bwoA1 ARG 45 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.14 3bwoA1 CYS 46 H 0.03 0.37 -0.34 -0.55 8.50 8.01 3bwoA1 CYS 46 HA 0.02 0.13 0.61 -0.75 4.58 4.59 3bwoA1 CYS 46 HB2 0.08 0.12 -0.00 -0.04 2.97 3.13 3bwoA1 CYS 46 HB3 0.04 -0.09 0.00 -0.04 2.97 2.88 3bwoA1 THR 47 H 0.01 0.17 -0.25 -0.55 8.28 7.66 3bwoA1 THR 47 HA -0.00 -0.06 0.31 -0.75 4.39 3.88 3bwoA1 THR 47 HB -0.00 0.13 0.10 -0.04 4.32 4.50 3bwoA1 THR 47 HG23 -0.00 -0.03 -0.16 -0.04 1.22 0.98 3bwoA1 VAL 48 H -0.02 0.11 0.18 -0.55 8.24 7.96 3bwoA1 VAL 48 HA -0.03 0.18 0.91 -0.75 4.13 4.44 3bwoA1 VAL 48 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 3bwoA1 VAL 48 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 3bwoA1 VAL 48 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.86 3bwoA1 THR 49 H -0.02 0.24 0.13 -0.55 8.28 8.08 3bwoA1 THR 49 HA -0.01 0.17 0.88 -0.75 4.39 4.67 3bwoA1 THR 49 HB -0.01 0.00 0.07 -0.04 4.32 4.34 3bwoA1 THR 49 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 3bwoA1 ILE 50 H -0.01 0.26 0.09 -0.55 8.25 8.04 3bwoA1 ILE 50 HA -0.01 0.14 1.02 -0.75 4.18 4.57 3bwoA1 ILE 50 HB -0.01 0.02 0.06 -0.04 1.89 1.91 3bwoA1 ILE 50 HG12 -0.02 0.04 -0.20 -0.04 1.49 1.28 3bwoA1 ILE 50 HG13 -0.02 -0.08 -0.58 -0.04 1.21 0.49 3bwoA1 ILE 50 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 3bwoA1 ILE 50 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 3bwoA1 ARG 51 H -0.01 0.11 0.11 -0.55 8.46 8.12 3bwoA1 ARG 51 HA -0.01 0.15 0.51 -0.75 4.34 4.24 3bwoA1 ARG 51 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 3bwoA1 ARG 51 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.83 3bwoA1 ARG 51 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 3bwoA1 ARG 51 HG3 -0.01 0.03 0.02 -0.04 1.67 1.68 3bwoA1 ARG 51 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.21 3bwoA1 ARG 51 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 3bwoA1 GLY 52 H -0.01 0.15 0.18 -0.55 8.43 8.20 3bwoA1 GLY 52 HA2 -0.01 0.13 0.34 -0.51 4.01 3.96 3bwoA1 GLY 52 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 3bwoA1 CYS 53 H -0.01 -0.03 -0.35 -0.55 8.50 7.57 3bwoA1 CYS 53 HA -0.01 0.29 0.88 -0.75 4.58 4.99 3bwoA1 CYS 53 HB2 -0.00 0.02 0.14 -0.04 2.97 3.08 3bwoA1 CYS 53 HB3 -0.01 -0.02 -0.01 -0.04 2.97 2.90 3bwoA1 ASP 54 H -0.01 0.44 -0.28 -0.55 8.40 8.00 3bwoA1 ASP 54 HA -0.00 0.08 0.62 -0.75 4.63 4.58 3bwoA1 ASP 54 HB2 -0.01 0.13 0.04 -0.04 2.71 2.83 3bwoA1 ASP 54 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.71 3bwoA1 LEU 55 H 0.00 0.10 0.15 -0.55 8.37 8.08 3bwoA1 LEU 55 HA 0.01 0.03 0.32 -0.75 4.35 3.96 3bwoA1 LEU 55 HB2 -0.01 0.14 -0.02 -0.04 1.64 1.70 3bwoA1 LEU 55 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 3bwoA1 LEU 55 HG -0.01 -0.10 -0.31 -0.04 1.64 1.18 3bwoA1 LEU 55 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.68 3bwoA1 LEU 55 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 3bwoA1 MET 56 H -0.01 0.01 -0.30 -0.55 8.47 7.63 3bwoA1 MET 56 HA -0.06 0.17 0.55 -0.75 4.52 4.42 3bwoA1 MET 56 HB2 -0.02 -0.08 0.06 -0.04 2.15 2.07 3bwoA1 MET 56 HB3 -0.04 -0.03 -0.03 -0.04 2.03 1.89 3bwoA1 MET 56 HG2 -0.03 0.02 -0.04 -0.04 2.63 2.54 3bwoA1 MET 56 HG3 -0.02 0.11 -0.33 -0.04 2.56 2.28 3bwoA1 MET 56 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 3bwoA1 SER 57 H 0.00 -0.03 0.01 -0.55 8.46 7.89 3bwoA1 SER 57 HA -0.06 0.07 0.39 -0.75 4.49 4.14 3bwoA1 SER 57 HB2 0.08 -0.00 0.12 -0.04 3.95 4.11 3bwoA1 SER 57 HB3 0.10 0.13 0.08 -0.04 3.93 4.20 3bwoA1 TYR 58 H -0.10 0.08 0.18 -0.55 8.29 7.90 3bwoA1 TYR 58 HA -0.11 0.17 0.47 -0.75 4.56 4.34 3bwoA1 TYR 58 HB2 -1.01 -0.09 0.12 -0.04 3.06 2.04 3bwoA1 TYR 58 HB3 -0.53 0.01 0.00 -0.04 2.98 2.43 3bwoA1 TYR 58 HD2 -0.11 0.03 0.09 -0.04 7.15 7.12 3bwoA1 TYR 58 HE2 -0.04 0.02 0.02 -0.04 6.85 6.81 3bwoA1 PHE 59 H -0.03 -0.05 -0.21 -0.55 8.34 7.49 3bwoA1 PHE 59 HA 0.48 0.19 0.69 -0.75 4.62 5.23 3bwoA1 PHE 59 HB2 0.02 -0.02 -0.02 -0.04 3.15 3.10 3bwoA1 PHE 59 HB3 0.03 -0.04 -0.04 -0.04 3.06 2.97 3bwoA1 PHE 59 HD2 -0.62 -0.00 -0.04 -0.04 7.28 6.58 3bwoA1 PHE 59 HE2 -0.67 0.03 -0.02 -0.04 7.38 6.67 3bwoA1 PHE 59 HZ -0.29 0.04 -0.02 -0.04 7.32 7.01 3bwoA1 SER 60 H 0.49 0.65 0.35 -0.55 8.46 9.40 3bwoA1 SER 60 HA 0.17 0.14 0.86 -0.75 4.49 4.90 3bwoA1 SER 60 HB2 0.22 0.04 -0.28 -0.04 3.95 3.89 3bwoA1 SER 60 HB3 0.12 -0.03 -0.28 -0.04 3.93 3.70 3bwoA1 ASP 61 H 0.31 0.46 0.17 -0.55 8.40 8.79 3bwoA1 ASP 61 HA 0.11 0.04 0.49 -0.75 4.63 4.51 3bwoA1 ASP 61 HB2 0.08 0.20 0.09 -0.04 2.71 3.04 3bwoA1 ASP 61 HB3 0.10 0.08 0.02 -0.04 2.70 2.86 3bwoA1 MET 62 H 0.05 0.21 0.11 -0.55 8.47 8.28 3bwoA1 MET 62 HA 0.13 0.14 0.49 -0.75 4.52 4.53 3bwoA1 MET 62 HB2 -0.07 -0.00 0.08 -0.04 2.15 2.12 3bwoA1 MET 62 HB3 -0.10 0.07 0.12 -0.04 2.03 2.08 3bwoA1 MET 62 HG2 -0.19 -0.05 0.03 -0.04 2.63 2.38 3bwoA1 MET 62 HG3 -0.39 0.05 0.03 -0.04 2.56 2.21 3bwoA1 MET 62 HE3 -0.55 0.02 0.03 -0.04 2.10 1.55 3bwoA1 THR 63 H 0.06 -0.05 -0.52 -0.55 8.28 7.23 3bwoA1 THR 63 HA 0.04 0.12 0.40 -0.75 4.39 4.19 3bwoA1 THR 63 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 3bwoA1 THR 63 HG23 0.03 0.01 -0.08 -0.04 1.22 1.13 3bwoA1 ASN 64 H 0.11 0.31 -0.34 -0.55 8.53 8.06 3bwoA1 ASN 64 HA 0.07 0.15 0.80 -0.75 4.76 5.03 3bwoA1 ASN 64 HB2 0.08 0.15 -0.03 -0.04 2.88 3.03 3bwoA1 ASN 64 HB3 0.02 -0.12 -0.15 -0.04 2.79 2.51 3bwoA1 ASN 64 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 3bwoA1 ASN 64 HD22 0.04 0.06 -0.02 -0.04 7.74 7.78 3bwoA1 LEU 65 H 0.07 0.13 0.11 -0.55 8.37 8.14 3bwoA1 LEU 65 HA 0.03 0.12 0.40 -0.75 4.35 4.16 3bwoA1 LEU 65 HB2 -0.11 0.04 0.11 -0.04 1.64 1.64 3bwoA1 LEU 65 HB3 -0.02 -0.07 0.13 -0.04 1.64 1.64 3bwoA1 LEU 65 HG -0.12 0.01 -0.34 -0.04 1.64 1.15 3bwoA1 LEU 65 HD13 -0.08 0.01 0.05 -0.04 0.93 0.87 3bwoA1 LEU 65 HD23 -0.38 -0.02 -0.15 -0.04 0.89 0.30 3bwoA1 CYS 66 H -0.07 0.09 -0.17 -0.55 8.50 7.79 3bwoA1 CYS 66 HA -0.59 0.13 0.65 -0.75 4.58 4.02 3bwoA1 CYS 66 HB2 -0.26 0.06 0.13 -0.04 2.97 2.85 3bwoA1 CYS 66 HB3 -0.24 0.05 0.29 -0.04 2.97 3.03 3bwoA1 TRP 67 H -0.40 0.36 -0.00 -0.55 7.97 7.38 3bwoA1 TRP 67 HA 0.01 0.31 0.40 -0.75 4.62 4.59 3bwoA1 TRP 67 HB2 0.20 -0.23 -0.04 -0.04 3.23 3.12 3bwoA1 TRP 67 HB3 0.07 0.20 0.06 -0.04 3.23 3.53 3bwoA1 TRP 67 HD1 0.07 0.17 0.07 -0.04 7.22 7.49 3bwoA1 TRP 67 HE1 0.14 0.02 0.01 -0.04 10.20 10.33 3bwoA1 TRP 67 HE3 0.36 -0.16 -0.47 -0.04 7.59 7.28 3bwoA1 TRP 67 HZ2 0.15 0.02 -0.04 -0.04 7.44 7.54 3bwoA1 TRP 67 HZ3 -0.01 0.28 -0.18 -0.04 7.13 7.18 3bwoA1 TRP 67 HH2 -0.05 0.06 -0.08 -0.04 7.19 7.07 3bwoA1 PHE 68 H -0.81 0.06 -0.59 -0.55 8.34 6.45 3bwoA1 PHE 68 HA 0.27 0.16 0.94 -0.75 4.62 5.24 3bwoA1 PHE 68 HB2 -0.03 0.02 0.22 -0.04 3.15 3.33 3bwoA1 PHE 68 HB3 -0.22 0.14 0.01 -0.04 3.06 2.95 3bwoA1 PHE 68 HD2 -0.93 0.01 -0.12 -0.04 7.28 6.19 3bwoA1 PHE 68 HE2 -0.30 0.17 -0.03 -0.04 7.38 7.18 3bwoA1 PHE 68 HZ -0.15 0.05 0.02 -0.04 7.32 7.20 3bwoA1 LEU 69 H -0.09 0.41 -0.21 -0.55 8.37 7.93 3bwoA1 LEU 69 HA 0.05 0.06 0.71 -0.75 4.35 4.42 3bwoA1 LEU 69 HB2 -0.15 -0.09 0.07 -0.04 1.64 1.43 3bwoA1 LEU 69 HB3 -0.09 0.20 0.19 -0.04 1.64 1.90 3bwoA1 LEU 69 HG -0.03 -0.01 -0.37 -0.04 1.64 1.20 3bwoA1 LEU 69 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.78 3bwoA1 LEU 69 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 3bwoA1 GLU 70 H 0.04 0.14 0.13 -0.55 8.60 8.37 3bwoA1 GLU 70 HA 0.05 0.21 0.48 -0.75 4.29 4.27 3bwoA1 GLU 70 HB2 0.03 0.10 0.13 -0.04 2.09 2.31 3bwoA1 GLU 70 HB3 -0.01 -0.15 0.04 -0.04 1.99 1.83 3bwoA1 GLU 70 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 3bwoA1 GLU 70 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 3bwoA1 PRO 71 HA -0.02 0.07 0.40 -0.51 4.44 4.38 3bwoA1 PRO 71 HB2 -0.01 -0.01 0.12 -0.04 2.28 2.34 3bwoA1 PRO 71 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 3bwoA1 PRO 71 HG2 0.02 0.09 0.11 -0.04 2.03 2.21 3bwoA1 PRO 71 HG3 0.02 0.07 0.09 -0.04 2.03 2.16 3bwoA1 PRO 71 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 3bwoA1 PRO 71 HD3 0.05 0.30 0.25 -0.04 3.65 4.20 3bwoA1 GLU 72 H -0.03 0.17 -0.11 -0.55 8.60 8.09 3bwoA1 GLU 72 HA -0.06 0.09 0.36 -0.75 4.29 3.93 3bwoA1 GLU 72 HB2 -0.06 0.07 0.06 -0.04 2.09 2.11 3bwoA1 GLU 72 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 3bwoA1 GLU 72 HG2 -0.06 0.00 -0.13 -0.04 2.34 2.11 3bwoA1 GLU 72 HG3 -0.05 0.08 -0.02 -0.04 2.34 2.32 3bwoA1 LEU 73 H -0.07 0.25 -0.50 -0.55 8.37 7.51 3bwoA1 LEU 73 HA -0.18 0.10 0.60 -0.75 4.35 4.12 3bwoA1 LEU 73 HB2 -0.10 0.05 0.01 -0.04 1.64 1.56 3bwoA1 LEU 73 HB3 -0.08 0.11 0.10 -0.04 1.64 1.73 3bwoA1 LEU 73 HG -0.20 -0.00 -0.30 -0.04 1.64 1.09 3bwoA1 LEU 73 HD13 -0.27 0.02 -0.04 -0.04 0.93 0.59 3bwoA1 LEU 73 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 3bwoA1 GLU 74 H -0.09 0.44 0.00 -0.55 8.60 8.41 3bwoA1 GLU 74 HA -0.16 -0.00 0.38 -0.75 4.29 3.76 3bwoA1 GLU 74 HB2 -0.05 -0.01 0.01 -0.04 2.09 2.00 3bwoA1 GLU 74 HB3 -0.06 0.11 0.13 -0.04 1.99 2.13 3bwoA1 GLU 74 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.10 3bwoA1 GLU 74 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 3bwoA1 ASP 75 H -0.09 0.61 -0.14 -0.55 8.40 8.23 3bwoA1 ASP 75 HA -0.07 0.03 0.32 -0.75 4.63 4.15 3bwoA1 ASP 75 HB2 -0.07 0.05 0.06 -0.04 2.71 2.71 3bwoA1 ASP 75 HB3 -0.06 0.01 -0.06 -0.04 2.70 2.56 3bwoA1 ALA 76 H -0.15 0.33 -0.32 -0.55 8.40 7.72 3bwoA1 ALA 76 HA -0.13 0.02 0.36 -0.75 4.34 3.83 3bwoA1 ALA 76 HB3 -0.21 0.04 0.13 -0.04 1.41 1.32 3bwoA1 ILE 77 H -0.34 0.58 -0.18 -0.55 8.25 7.76 3bwoA1 ILE 77 HA -0.60 -0.00 0.35 -0.75 4.18 3.18 3bwoA1 ILE 77 HB -0.44 0.12 0.13 -0.04 1.89 1.66 3bwoA1 ILE 77 HG12 -2.06 -0.05 -0.09 -0.04 1.49 -0.75 3bwoA1 ILE 77 HG13 -0.71 0.16 -0.00 -0.04 1.21 0.62 3bwoA1 ILE 77 HG23 -0.87 -0.02 -0.17 -0.04 0.93 -0.17 3bwoA1 ILE 77 HD13 -0.66 -0.04 -0.18 -0.04 0.88 -0.05 3bwoA1 LYS 78 H -0.15 0.53 -0.14 -0.55 8.42 8.11 3bwoA1 LYS 78 HA 0.04 0.01 0.35 -0.75 4.32 3.96 3bwoA1 LYS 78 HB2 -0.06 0.13 0.14 -0.04 1.87 2.04 3bwoA1 LYS 78 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.67 3bwoA1 LYS 78 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3bwoA1 LYS 78 HG3 -0.06 0.07 0.04 -0.04 1.46 1.46 3bwoA1 LYS 78 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 3bwoA1 LYS 78 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 3bwoA1 LYS 78 HE2 -0.03 0.10 0.01 -0.04 2.99 3.03 3bwoA1 LYS 78 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 3bwoA1 ASP 79 H -0.08 0.60 -0.12 -0.55 8.40 8.26 3bwoA1 ASP 79 HA -0.01 0.03 0.43 -0.75 4.63 4.33 3bwoA1 ASP 79 HB2 -0.06 0.05 0.12 -0.04 2.71 2.78 3bwoA1 ASP 79 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.62 3bwoA1 LEU 80 H -0.09 0.65 -0.08 -0.55 8.37 8.31 3bwoA1 LEU 80 HA 0.04 0.03 0.47 -0.75 4.35 4.13 3bwoA1 LEU 80 HB2 -0.14 0.22 0.17 -0.04 1.64 1.85 3bwoA1 LEU 80 HB3 -0.13 0.03 0.06 -0.04 1.64 1.55 3bwoA1 LEU 80 HG -0.10 -0.04 0.01 -0.04 1.64 1.46 3bwoA1 LEU 80 HD13 0.28 -0.03 -0.06 -0.04 0.93 1.09 3bwoA1 LEU 80 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 3bwoA1 HIS 81 H -0.03 0.67 -0.06 -0.55 8.41 8.44 3bwoA1 HIS 81 HA -0.00 -0.05 0.55 -0.75 4.63 4.37 3bwoA1 HIS 81 HB2 -0.01 0.09 0.06 -0.04 3.26 3.36 3bwoA1 HIS 81 HB3 -0.03 0.11 0.00 -0.04 3.20 3.24 3bwoA1 HIS 81 HD2 0.01 -0.02 -0.24 -0.04 6.97 6.67 3bwoA1 HIS 81 HE1 -1.74 0.03 -0.10 -0.04 7.75 5.89 3bwoA1 GLY 82 H 0.07 0.41 -0.39 -0.55 8.43 7.97 3bwoA1 GLY 82 HA2 0.04 -0.01 0.41 -0.51 4.01 3.95 3bwoA1 GLY 82 HA3 0.04 0.03 0.33 -0.51 4.01 3.90 3bwoA1 VAL 83 H 0.08 0.41 -0.12 -0.55 8.24 8.06 3bwoA1 VAL 83 HA 0.09 0.10 0.65 -0.75 4.13 4.22 3bwoA1 VAL 83 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 3bwoA1 VAL 83 HG13 0.15 0.01 0.10 -0.04 0.97 1.19 3bwoA1 VAL 83 HG23 0.18 -0.00 -0.01 -0.04 0.95 1.08 3bwoA1 VAL 84 H 0.12 0.41 -0.03 -0.55 8.24 8.18 3bwoA1 VAL 84 HA 0.12 0.10 0.62 -0.75 4.13 4.22 3bwoA1 VAL 84 HB -0.01 -0.04 0.19 -0.04 2.12 2.22 3bwoA1 VAL 84 HG13 -0.44 -0.03 0.00 -0.04 0.97 0.46 3bwoA1 VAL 84 HG23 0.27 0.02 0.07 -0.04 0.95 1.27 3bwoA1 GLY 85 H 0.04 0.66 -0.02 -0.55 8.43 8.56 3bwoA1 GLY 85 HA2 0.00 0.08 0.29 -0.51 4.01 3.87 3bwoA1 GLY 85 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 3bwoA1 ASN 86 H -0.13 0.05 -0.13 -0.55 8.53 7.77 3bwoA1 ASN 86 HA -0.15 0.21 0.68 -0.75 4.76 4.74 3bwoA1 ASN 86 HB2 -0.68 0.05 0.14 -0.04 2.88 2.35 3bwoA1 ASN 86 HB3 -0.60 -0.01 0.00 -0.04 2.79 2.14 3bwoA1 ASN 86 HD21 -2.53 -0.11 -0.01 -0.04 7.03 4.34 3bwoA1 ASN 86 HD22 -1.54 0.47 0.17 -0.04 7.74 6.80 3bwoA1 ALA 87 H -0.06 0.19 -0.04 -0.55 8.40 7.94 3bwoA1 ALA 87 HA -0.05 0.16 0.71 -0.75 4.34 4.40 3bwoA1 ALA 87 HB3 -0.24 0.01 -0.10 -0.04 1.41 1.05 3bwoA1 ALA 88 H -0.05 0.62 0.18 -0.55 8.40 8.60 3bwoA1 ALA 88 HA -0.04 0.06 0.64 -0.75 4.34 4.24 3bwoA1 ALA 88 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 3bwoA1 THR 89 H -0.02 0.05 0.14 -0.55 8.28 7.90 3bwoA1 THR 89 HA -0.01 0.24 0.85 -0.75 4.39 4.72 3bwoA1 THR 89 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 3bwoA1 THR 89 HG23 -0.00 0.03 -0.34 -0.04 1.22 0.86 3bwoA1 GLU 90 H -0.03 0.00 0.07 -0.55 8.60 8.10 3bwoA1 GLU 90 HA -0.04 0.11 0.66 -0.75 4.29 4.26 3bwoA1 GLU 90 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 3bwoA1 GLU 90 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 3bwoA1 GLU 90 HG2 -0.03 0.05 -0.23 -0.04 2.34 2.09 3bwoA1 GLU 90 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.25 3bwoA1 ASP 91 H -0.07 0.10 0.15 -0.55 8.40 8.03 3bwoA1 ASP 91 HA -0.12 -0.02 0.33 -0.75 4.63 4.06 3bwoA1 ASP 91 HB2 -0.05 0.16 -0.10 -0.04 2.71 2.67 3bwoA1 ASP 91 HB3 -0.06 -0.00 0.21 -0.04 2.70 2.81 3bwoA1 ARG 92 H -0.18 0.22 -0.20 -0.55 8.46 7.75 3bwoA1 ARG 92 HA -0.28 0.14 0.62 -0.75 4.34 4.06 3bwoA1 ARG 92 HB2 -0.01 -0.01 -0.33 -0.04 1.90 1.51 3bwoA1 ARG 92 HB3 -0.05 0.12 -0.39 -0.04 1.80 1.44 3bwoA1 ARG 92 HG2 -0.06 0.03 -0.65 -0.04 1.67 0.95 3bwoA1 ARG 92 HG3 -0.00 -0.06 -0.34 -0.04 1.67 1.22 3bwoA1 ARG 92 HD2 0.01 0.15 -0.20 -0.04 3.22 3.13 3bwoA1 ARG 92 HD3 0.02 -0.04 -0.30 -0.04 3.22 2.85 3bwoA1 TYR 93 H -0.02 0.52 0.23 -0.55 8.29 8.47 3bwoA1 TYR 93 HA 0.01 0.05 0.68 -0.75 4.56 4.55 3bwoA1 TYR 93 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 3bwoA1 TYR 93 HB3 -0.00 -0.04 0.03 -0.04 2.98 2.92 3bwoA1 TYR 93 HD2 0.01 0.06 -0.03 -0.04 7.15 7.15 3bwoA1 TYR 93 HE2 0.01 0.03 0.00 -0.04 6.85 6.86 3bwoA1 ILE 94 H 0.09 0.12 0.23 -0.55 8.25 8.14 3bwoA1 ILE 94 HA 0.14 0.37 0.98 -0.75 4.18 4.92 3bwoA1 ILE 94 HB 0.02 -0.07 0.14 -0.04 1.89 1.93 3bwoA1 ILE 94 HG12 0.08 0.08 -0.10 -0.04 1.49 1.51 3bwoA1 ILE 94 HG13 0.02 0.05 -0.02 -0.04 1.21 1.22 3bwoA1 ILE 94 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 3bwoA1 ILE 94 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 3bwoA1 VAL 95 H 0.17 0.61 0.33 -0.55 8.24 8.80 3bwoA1 VAL 95 HA -0.02 0.12 1.02 -0.75 4.13 4.49 3bwoA1 VAL 95 HB 0.10 -0.05 0.06 -0.04 2.12 2.19 3bwoA1 VAL 95 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 3bwoA1 VAL 95 HG23 0.04 0.02 -0.27 -0.04 0.95 0.69 3bwoA1 VAL 96 H 0.04 0.13 0.14 -0.55 8.24 8.00 3bwoA1 VAL 96 HA 0.27 0.23 1.00 -0.75 4.13 4.88 3bwoA1 VAL 96 HB 0.20 0.05 0.08 -0.04 2.12 2.41 3bwoA1 VAL 96 HG13 0.13 -0.01 -0.03 -0.04 0.97 1.02 3bwoA1 VAL 96 HG23 0.22 -0.01 -0.07 -0.04 0.95 1.05 3bwoA1 GLY 97 H 0.20 0.51 0.34 -0.55 8.43 8.93 3bwoA1 GLY 97 HA2 0.15 0.15 0.53 -0.51 4.01 4.33 3bwoA1 GLY 97 HA3 0.14 0.01 0.13 -0.51 4.01 3.78 3bwoA1 THR 98 H 0.05 0.21 0.05 -0.55 8.28 8.03 3bwoA1 THR 98 HA 0.06 0.34 0.66 -0.75 4.39 4.70 3bwoA1 THR 98 HB 0.03 -0.05 0.24 -0.04 4.32 4.50 3bwoA1 THR 98 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 3bwoA1 GLY 99 H 0.10 0.35 -0.12 -0.55 8.43 8.22 3bwoA1 GLY 99 HA2 0.07 -0.04 -0.03 -0.51 4.01 3.51 3bwoA1 GLY 99 HA3 0.05 0.14 0.44 -0.51 4.01 4.13 3bwoA1 SER 100 H 0.01 0.17 0.03 -0.55 8.46 8.13 3bwoA1 SER 100 HA 0.01 0.11 0.38 -0.75 4.49 4.23 3bwoA1 SER 100 HB2 -0.07 0.09 -0.11 -0.04 3.95 3.82 3bwoA1 SER 100 HB3 -0.03 0.00 -0.02 -0.04 3.93 3.84 3bwoA1 THR 101 H 0.04 0.08 -0.25 -0.55 8.28 7.60 3bwoA1 THR 101 HA 0.07 0.05 0.23 -0.75 4.39 3.98 3bwoA1 THR 101 HB 0.06 0.01 0.00 -0.04 4.32 4.35 3bwoA1 THR 101 HG23 0.04 0.01 -0.01 -0.04 1.22 1.23 3bwoA1 GLN 102 H 0.06 0.29 -0.65 -0.55 8.47 7.62 3bwoA1 GLN 102 HA 0.11 0.15 0.46 -0.75 4.36 4.33 3bwoA1 GLN 102 HB2 0.08 0.14 -0.01 -0.04 2.15 2.32 3bwoA1 GLN 102 HB3 0.09 -0.03 -0.16 -0.04 2.02 1.88 3bwoA1 GLN 102 HG2 0.19 -0.03 -0.25 -0.04 2.40 2.27 3bwoA1 GLN 102 HG3 0.19 0.05 -0.03 -0.04 2.39 2.57 3bwoA1 GLN 102 HE21 -0.06 0.11 -0.07 -0.04 6.97 6.91 3bwoA1 GLN 102 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 3bwoA1 LEU 103 H 0.06 0.27 -0.26 -0.55 8.37 7.89 3bwoA1 LEU 103 HA 0.06 0.08 0.31 -0.75 4.35 4.05 3bwoA1 LEU 103 HB2 0.04 0.01 0.03 -0.04 1.64 1.69 3bwoA1 LEU 103 HB3 0.03 -0.00 -0.21 -0.04 1.64 1.41 3bwoA1 LEU 103 HG 0.10 0.01 -0.24 -0.04 1.64 1.47 3bwoA1 LEU 103 HD13 0.13 -0.01 -0.41 -0.04 0.93 0.60 3bwoA1 LEU 103 HD23 0.12 0.04 -0.41 -0.04 0.89 0.61 3bwoA1 CYS 104 H 0.01 0.78 -0.19 -0.55 8.50 8.56 3bwoA1 CYS 104 HA -0.06 0.00 0.23 -0.75 4.58 4.00 3bwoA1 CYS 104 HB2 0.04 -0.02 -0.08 -0.04 2.97 2.87 3bwoA1 CYS 104 HB3 0.04 0.11 -0.08 -0.04 2.97 3.00 3bwoA1 GLN 105 H -0.03 0.32 -0.56 -0.55 8.47 7.65 3bwoA1 GLN 105 HA -0.17 0.05 0.40 -0.75 4.36 3.89 3bwoA1 GLN 105 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 3bwoA1 GLN 105 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.97 3bwoA1 GLN 105 HG2 0.00 0.00 -0.05 -0.04 2.40 2.31 3bwoA1 GLN 105 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 3bwoA1 GLN 105 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.80 3bwoA1 GLN 105 HE22 0.01 0.04 -0.03 -0.04 7.69 7.66 3bwoA1 ALA 106 H -0.17 0.33 -0.39 -0.55 8.40 7.62 3bwoA1 ALA 106 HA -1.05 0.07 0.47 -0.75 4.34 3.09 3bwoA1 ALA 106 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 3bwoA1 ALA 107 H -0.13 0.52 -0.20 -0.55 8.40 8.05 3bwoA1 ALA 107 HA -0.06 0.03 0.45 -0.75 4.34 4.01 3bwoA1 ALA 107 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 3bwoA1 VAL 108 H -0.18 0.45 -0.21 -0.55 8.24 7.76 3bwoA1 VAL 108 HA -0.17 0.03 0.34 -0.75 4.13 3.58 3bwoA1 VAL 108 HB -0.32 0.06 0.02 -0.04 2.12 1.84 3bwoA1 VAL 108 HG13 -0.54 0.00 -0.21 -0.04 0.97 0.18 3bwoA1 VAL 108 HG23 -0.22 0.05 -0.06 -0.04 0.95 0.68 3bwoA1 HIS 109 H -0.16 0.46 -0.33 -0.55 8.41 7.83 3bwoA1 HIS 109 HA 0.02 0.05 0.40 -0.75 4.63 4.34 3bwoA1 HIS 109 HB2 -0.23 0.07 0.10 -0.04 3.26 3.16 3bwoA1 HIS 109 HB3 -0.36 0.05 0.15 -0.04 3.20 3.00 3bwoA1 HIS 109 HD2 0.22 -0.02 -0.03 -0.04 6.97 7.09 3bwoA1 HIS 109 HE1 0.12 -0.00 -0.07 -0.04 7.75 7.76 3bwoA1 ALA 110 H 0.01 0.60 -0.20 -0.55 8.40 8.27 3bwoA1 ALA 110 HA 0.06 0.02 0.28 -0.75 4.34 3.95 3bwoA1 ALA 110 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 3bwoA1 LEU 111 H -0.06 0.63 -0.20 -0.55 8.37 8.20 3bwoA1 LEU 111 HA -0.04 -0.03 0.35 -0.75 4.35 3.88 3bwoA1 LEU 111 HB2 -0.09 0.11 0.05 -0.04 1.64 1.67 3bwoA1 LEU 111 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.43 3bwoA1 LEU 111 HG -0.07 0.06 0.03 -0.04 1.64 1.62 3bwoA1 LEU 111 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 3bwoA1 LEU 111 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.76 3bwoA1 SER 112 H -0.07 0.41 -0.40 -0.55 8.46 7.86 3bwoA1 SER 112 HA -0.02 0.02 0.50 -0.75 4.49 4.24 3bwoA1 SER 112 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 3bwoA1 SER 112 HB3 0.05 0.10 0.11 -0.04 3.93 4.14 3bwoA1 SER 113 H -0.12 0.50 -0.16 -0.55 8.46 8.14 3bwoA1 SER 113 HA -0.08 0.02 0.43 -0.75 4.49 4.10 3bwoA1 SER 113 HB2 -0.09 0.09 0.17 -0.04 3.95 4.08 3bwoA1 SER 113 HB3 -0.02 -0.06 -0.10 -0.04 3.93 3.70 3bwoA1 LEU 114 H -0.04 0.36 -0.26 -0.55 8.37 7.88 3bwoA1 LEU 114 HA -0.01 0.09 0.64 -0.75 4.35 4.31 3bwoA1 LEU 114 HB2 -0.02 0.05 0.02 -0.04 1.64 1.65 3bwoA1 LEU 114 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.55 3bwoA1 LEU 114 HG -0.01 0.19 -0.02 -0.04 1.64 1.76 3bwoA1 LEU 114 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 3bwoA1 LEU 114 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 3bwoA1 ALA 115 H -0.03 0.19 -0.50 -0.55 8.40 7.51 3bwoA1 ALA 115 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 3bwoA1 ALA 115 HB3 -0.01 0.05 0.14 -0.04 1.41 1.54 3bwoA1 ARG 116 H -0.00 0.07 0.19 -0.55 8.46 8.16 3bwoA1 ARG 116 HA -0.00 0.14 0.54 -0.75 4.34 4.26 3bwoA1 ARG 116 HB2 0.00 -0.03 0.10 -0.04 1.90 1.94 3bwoA1 ARG 116 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 3bwoA1 ARG 116 HG2 0.00 -0.04 0.17 -0.04 1.67 1.76 3bwoA1 ARG 116 HG3 0.01 0.05 -0.10 -0.04 1.67 1.58 3bwoA1 ARG 116 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3bwoA1 ARG 116 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 3bwoA1 SER 117 H 0.00 0.18 -0.08 -0.55 8.46 8.01 3bwoA1 SER 117 HA -0.00 0.11 0.53 -0.75 4.49 4.38 3bwoA1 SER 117 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 3bwoA1 SER 117 HB3 0.00 0.06 -0.13 -0.04 3.93 3.82 3bwoA1 GLN 118 H -0.00 0.22 0.14 -0.55 8.47 8.28 3bwoA1 GLN 118 HA 0.01 0.10 0.65 -0.75 4.36 4.36 3bwoA1 GLN 118 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.04 3bwoA1 GLN 118 HB3 -0.02 0.05 0.16 -0.04 2.02 2.18 3bwoA1 GLN 118 HG2 -0.01 0.18 -0.18 -0.04 2.40 2.35 3bwoA1 GLN 118 HG3 -0.01 -0.09 -0.32 -0.04 2.39 1.92 3bwoA1 GLN 118 HE21 -0.05 -0.15 -0.12 -0.04 6.97 6.61 3bwoA1 GLN 118 HE22 -0.03 0.52 -0.07 -0.04 7.69 8.06 3bwoA1 PRO 119 HA -0.00 0.08 0.10 -0.51 4.44 4.11 3bwoA1 PRO 119 HB2 0.02 -0.06 -0.45 -0.04 2.28 1.75 3bwoA1 PRO 119 HB3 -0.04 0.14 -0.19 -0.04 2.02 1.89 3bwoA1 PRO 119 HG2 0.02 -0.01 -0.04 -0.04 2.03 1.97 3bwoA1 PRO 119 HG3 0.00 -0.01 -0.03 -0.04 2.03 1.96 3bwoA1 PRO 119 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 3bwoA1 PRO 119 HD3 -0.01 0.07 0.20 -0.04 3.65 3.88 3bwoA1 VAL 120 H 0.06 0.46 0.10 -0.55 8.24 8.32 3bwoA1 VAL 120 HA 0.06 0.24 0.62 -0.75 4.13 4.29 3bwoA1 VAL 120 HB 0.06 -0.05 0.15 -0.04 2.12 2.25 3bwoA1 VAL 120 HG13 -0.00 -0.02 -0.38 -0.04 0.97 0.53 3bwoA1 VAL 120 HG23 0.01 0.02 0.12 -0.04 0.95 1.07 3bwoA1 SER 121 H 0.10 0.64 0.31 -0.55 8.46 8.97 3bwoA1 SER 121 HA 0.03 0.13 0.56 -0.75 4.49 4.45 3bwoA1 SER 121 HB2 0.19 -0.00 0.13 -0.04 3.95 4.23 3bwoA1 SER 121 HB3 -0.06 -0.07 -0.03 -0.04 3.93 3.73 3bwoA1 VAL 122 H -0.11 0.64 0.46 -0.55 8.24 8.67 3bwoA1 VAL 122 HA -0.18 0.33 1.09 -0.75 4.13 4.62 3bwoA1 VAL 122 HB 0.15 -0.07 0.01 -0.04 2.12 2.17 3bwoA1 VAL 122 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3bwoA1 VAL 122 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.75 3bwoA1 VAL 123 H -0.35 0.54 0.40 -0.55 8.24 8.27 3bwoA1 VAL 123 HA -1.11 0.14 0.86 -0.75 4.13 3.27 3bwoA1 VAL 123 HB -0.50 0.05 -0.17 -0.04 2.12 1.46 3bwoA1 VAL 123 HG13 -0.90 -0.02 -0.41 -0.04 0.97 -0.40 3bwoA1 VAL 123 HG23 -0.55 -0.00 -0.11 -0.04 0.95 0.25 3bwoA1 ALA 124 H -0.38 0.52 0.05 -0.55 8.40 8.06 3bwoA1 ALA 124 HA -0.12 0.12 0.67 -0.75 4.34 4.25 3bwoA1 ALA 124 HB3 0.18 0.01 -0.00 -0.04 1.41 1.55 3bwoA1 ALA 125 H -0.12 0.20 0.17 -0.55 8.40 8.10 3bwoA1 ALA 125 HA -0.11 -0.27 0.51 -0.75 4.34 3.71 3bwoA1 ALA 125 HB3 -0.23 0.05 0.11 -0.04 1.41 1.30 3bwoA1 ALA 126 H 0.39 -0.03 0.26 -0.55 8.40 8.46 3bwoA1 ALA 126 HA -0.07 0.06 0.56 -0.75 4.34 4.13 3bwoA1 ALA 126 HB3 0.08 0.02 0.17 -0.04 1.41 1.64 3bwoA1 PRO 127 HA -0.43 0.25 0.42 -0.51 4.44 4.18 3bwoA1 PRO 127 HB2 -0.62 -0.01 0.03 -0.04 2.28 1.64 3bwoA1 PRO 127 HB3 -0.22 -0.01 0.01 -0.04 2.02 1.76 3bwoA1 PRO 127 HG2 -0.52 -0.10 0.02 -0.04 2.03 1.39 3bwoA1 PRO 127 HG3 -0.65 0.02 0.05 -0.04 2.03 1.41 3bwoA1 PRO 127 HD2 -0.08 0.10 0.28 -0.04 3.68 3.94 3bwoA1 PRO 127 HD3 -0.06 0.09 0.19 -0.04 3.65 3.83 3bwoA1 PHE 128 H -0.79 0.59 0.34 -0.55 8.34 7.93 3bwoA1 PHE 128 HA 0.04 0.23 0.99 -0.75 4.62 5.11 3bwoA1 PHE 128 HB2 0.31 -0.14 -0.00 -0.04 3.15 3.28 3bwoA1 PHE 128 HB3 0.18 0.28 -0.20 -0.04 3.06 3.27 3bwoA1 PHE 128 HD2 0.13 0.10 -0.51 -0.04 7.28 6.96 3bwoA1 PHE 128 HE2 0.16 -0.02 -0.15 -0.04 7.38 7.33 3bwoA1 PHE 128 HZ 0.31 -0.01 -0.13 -0.04 7.32 7.46 3bwoA1 TYR 129 H 0.32 0.10 0.16 -0.55 8.29 8.33 3bwoA1 TYR 129 HA -0.16 0.03 0.37 -0.75 4.56 4.04 3bwoA1 TYR 129 HB2 -0.33 0.08 0.15 -0.04 3.06 2.92 3bwoA1 TYR 129 HB3 -1.12 -0.02 0.19 -0.04 2.98 2.00 3bwoA1 TYR 129 HD2 -1.14 0.06 -0.05 -0.04 7.15 5.98 3bwoA1 TYR 129 HE2 -0.17 0.04 -0.09 -0.04 6.85 6.58 3bwoA1 SER 130 H -0.04 0.23 0.21 -0.55 8.46 8.31 3bwoA1 SER 130 HA 0.07 0.18 0.32 -0.75 4.49 4.30 3bwoA1 SER 130 HB2 -0.06 0.09 0.04 -0.04 3.95 3.99 3bwoA1 SER 130 HB3 -0.02 0.03 -0.08 -0.04 3.93 3.81 3bwoA1 THR 131 H -0.96 0.07 -0.33 -0.55 8.28 6.51 3bwoA1 THR 131 HA -0.40 0.06 0.33 -0.75 4.39 3.62 3bwoA1 THR 131 HB -1.73 0.01 -0.07 -0.04 4.32 2.49 3bwoA1 THR 131 HG23 -0.24 0.01 -0.02 -0.04 1.22 0.92 3bwoA1 TYR 132 H -0.61 0.69 -0.34 -0.55 8.29 7.48 3bwoA1 TYR 132 HA -0.29 -0.00 0.37 -0.75 4.56 3.88 3bwoA1 TYR 132 HB2 -0.42 0.18 0.00 -0.04 3.06 2.78 3bwoA1 TYR 132 HB3 -0.46 0.00 -0.12 -0.04 2.98 2.36 3bwoA1 TYR 132 HD2 0.04 0.01 -0.05 -0.04 7.15 7.11 3bwoA1 TYR 132 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.79 3bwoA1 VAL 133 H -0.57 0.49 -0.19 -0.55 8.24 7.42 3bwoA1 VAL 133 HA -1.55 0.05 0.32 -0.75 4.13 2.20 3bwoA1 VAL 133 HB -0.37 0.09 0.12 -0.04 2.12 1.91 3bwoA1 VAL 133 HG13 -0.41 -0.00 -0.10 -0.04 0.97 0.42 3bwoA1 VAL 133 HG23 -0.74 0.00 -0.01 -0.04 0.95 0.17 3bwoA1 GLU 134 H -0.31 0.00 -0.15 -0.55 8.60 7.60 3bwoA1 GLU 134 HA -0.12 0.11 0.63 -0.75 4.29 4.16 3bwoA1 GLU 134 HB2 -0.21 0.01 -0.03 -0.04 2.09 1.82 3bwoA1 GLU 134 HB3 -0.13 0.03 0.07 -0.04 1.99 1.92 3bwoA1 GLU 134 HG2 -0.26 0.00 0.13 -0.04 2.34 2.16 3bwoA1 GLU 134 HG3 -0.24 0.02 0.07 -0.04 2.34 2.15 3bwoA1 GLU 135 H -0.22 0.42 -0.18 -0.55 8.60 8.07 3bwoA1 GLU 135 HA -0.21 0.03 0.42 -0.75 4.29 3.78 3bwoA1 GLU 135 HB2 -0.08 0.09 0.09 -0.04 2.09 2.14 3bwoA1 GLU 135 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.86 3bwoA1 GLU 135 HG2 -0.15 -0.01 -0.00 -0.04 2.34 2.13 3bwoA1 GLU 135 HG3 -0.18 0.14 0.04 -0.04 2.34 2.30 3bwoA1 THR 136 H -0.12 0.39 -0.37 -0.55 8.28 7.64 3bwoA1 THR 136 HA 0.15 0.16 0.71 -0.75 4.39 4.66 3bwoA1 THR 136 HB 0.25 -0.04 0.07 -0.04 4.32 4.56 3bwoA1 THR 136 HG23 -0.13 -0.02 -0.14 -0.04 1.22 0.89 3bwoA1 THR 137 H 0.19 0.21 -0.47 -0.55 8.28 7.65 3bwoA1 THR 137 HA 0.14 0.18 0.99 -0.75 4.39 4.96 3bwoA1 THR 137 HB 0.03 -0.01 0.13 -0.04 4.32 4.42 3bwoA1 THR 137 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 3bwoA1 TYR 138 H 0.36 0.61 0.22 -0.55 8.29 8.92 3bwoA1 TYR 138 HA 0.01 0.04 0.30 -0.75 4.56 4.16 3bwoA1 TYR 138 HB2 0.00 -0.02 0.11 -0.04 3.06 3.12 3bwoA1 TYR 138 HB3 -0.01 0.03 0.18 -0.04 2.98 3.14 3bwoA1 TYR 138 HD2 0.02 -0.03 0.01 -0.04 7.15 7.11 3bwoA1 TYR 138 HE2 0.04 0.07 0.01 -0.04 6.85 6.94 3bwoA1 VAL 139 H -0.11 0.03 -0.45 -0.55 8.24 7.16 3bwoA1 VAL 139 HA -0.24 0.24 0.85 -0.75 4.13 4.23 3bwoA1 VAL 139 HB -0.19 0.02 0.05 -0.04 2.12 1.96 3bwoA1 VAL 139 HG13 -0.99 -0.00 -0.09 -0.04 0.97 -0.16 3bwoA1 VAL 139 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.68 3bwoA1 ARG 140 H -0.01 0.40 -0.11 -0.55 8.46 8.19 3bwoA1 ARG 140 HA -0.02 0.07 0.33 -0.75 4.34 3.95 3bwoA1 ARG 140 HB2 -0.04 0.13 -0.04 -0.04 1.90 1.92 3bwoA1 ARG 140 HB3 -0.03 -0.04 0.13 -0.04 1.80 1.82 3bwoA1 ARG 140 HG2 0.01 0.04 -0.01 -0.04 1.67 1.66 3bwoA1 ARG 140 HG3 -0.01 0.03 -0.34 -0.04 1.67 1.31 3bwoA1 ARG 140 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 3bwoA1 ARG 140 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 3bwoA1 SER 141 H -0.16 0.04 -0.11 -0.55 8.46 7.68 3bwoA1 SER 141 HA -0.15 0.15 0.57 -0.75 4.49 4.31 3bwoA1 SER 141 HB2 -0.13 0.05 -0.05 -0.04 3.95 3.77 3bwoA1 SER 141 HB3 -0.86 0.04 0.03 -0.04 3.93 3.10 3bwoA1 GLY 142 H -0.13 0.17 0.18 -0.55 8.43 8.10 3bwoA1 GLY 142 HA2 -0.11 0.19 0.54 -0.51 4.01 4.12 3bwoA1 GLY 142 HA3 -0.08 0.03 0.32 -0.51 4.01 3.77 3bwoA1 MET 143 H -0.29 -0.02 -0.33 -0.55 8.47 7.28 3bwoA1 MET 143 HA -0.06 0.15 0.50 -0.75 4.52 4.36 3bwoA1 MET 143 HB2 -0.11 -0.04 -0.04 -0.04 2.15 1.92 3bwoA1 MET 143 HB3 0.03 0.04 -0.02 -0.04 2.03 2.04 3bwoA1 MET 143 HG2 -0.06 0.10 -0.07 -0.04 2.63 2.56 3bwoA1 MET 143 HG3 -0.07 -0.10 -0.05 -0.04 2.56 2.30 3bwoA1 MET 143 HE3 -0.53 0.00 -0.06 -0.04 2.10 1.47 3bwoA1 TYR 144 H -0.48 0.39 -0.26 -0.55 8.29 7.39 3bwoA1 TYR 144 HA 0.00 0.05 0.59 -0.75 4.56 4.45 3bwoA1 TYR 144 HB2 0.01 0.02 -0.01 -0.04 3.06 3.04 3bwoA1 TYR 144 HB3 -0.02 0.10 -0.11 -0.04 2.98 2.90 3bwoA1 TYR 144 HD2 0.02 0.08 -0.37 -0.04 7.15 6.84 3bwoA1 TYR 144 HE2 0.07 0.00 -0.13 -0.04 6.85 6.75 3bwoA1 LYS 145 H 0.18 0.65 0.18 -0.55 8.42 8.88 3bwoA1 LYS 145 HA 0.16 0.15 0.82 -0.75 4.32 4.70 3bwoA1 LYS 145 HB2 0.05 0.04 -0.31 -0.04 1.87 1.61 3bwoA1 LYS 145 HB3 0.06 -0.02 -0.12 -0.04 1.79 1.66 3bwoA1 LYS 145 HG2 0.07 0.05 -0.29 -0.04 1.46 1.25 3bwoA1 LYS 145 HG3 0.08 0.00 0.03 -0.04 1.46 1.54 3bwoA1 LYS 145 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 3bwoA1 LYS 145 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 3bwoA1 LYS 145 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 3bwoA1 LYS 145 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 3bwoA1 TRP 146 H 0.32 0.23 0.15 -0.55 7.97 8.12 3bwoA1 TRP 146 HA -0.05 0.11 0.73 -0.75 4.62 4.66 3bwoA1 TRP 146 HB2 -0.00 0.04 0.08 -0.04 3.23 3.30 3bwoA1 TRP 146 HB3 0.01 0.02 0.18 -0.04 3.23 3.40 3bwoA1 TRP 146 HD1 -0.02 0.04 -0.09 -0.04 7.22 7.11 3bwoA1 TRP 146 HE1 -0.12 -0.00 -0.08 -0.04 10.20 9.96 3bwoA1 TRP 146 HE3 -0.15 0.03 -0.12 -0.04 7.59 7.30 3bwoA1 TRP 146 HZ2 -1.50 0.01 -0.15 -0.04 7.44 5.75 3bwoA1 TRP 146 HZ3 -0.31 -0.01 -0.30 -0.04 7.13 6.46 3bwoA1 TRP 146 HH2 -0.53 -0.03 -0.23 -0.04 7.19 6.37 3bwoA1 GLU 147 H -0.58 0.66 0.42 -0.55 8.60 8.55 3bwoA1 GLU 147 HA -0.17 0.17 0.82 -0.75 4.29 4.36 3bwoA1 GLU 147 HB2 -0.31 0.04 -0.03 -0.04 2.09 1.75 3bwoA1 GLU 147 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 3bwoA1 GLU 147 HG2 -0.03 0.05 -0.09 -0.04 2.34 2.23 3bwoA1 GLU 147 HG3 0.24 -0.01 -0.03 -0.04 2.34 2.50 3bwoA1 GLY 148 H -2.15 0.08 0.01 -0.55 8.43 5.82 3bwoA1 GLY 148 HA2 -0.68 -0.03 0.23 -0.51 4.01 3.02 3bwoA1 GLY 148 HA3 -0.21 0.13 0.55 -0.51 4.01 3.98 3bwoA1 ASP 149 H 0.15 0.12 0.14 -0.55 8.40 8.27 3bwoA1 ASP 149 HA 0.24 0.21 0.37 -0.75 4.63 4.69 3bwoA1 ASP 149 HB2 0.24 0.08 0.20 -0.04 2.71 3.19 3bwoA1 ASP 149 HB3 0.15 0.04 0.08 -0.04 2.70 2.93 3bwoA1 ALA 150 H -0.05 0.13 -0.36 -0.55 8.40 7.57 3bwoA1 ALA 150 HA -0.22 0.21 0.40 -0.75 4.34 3.98 3bwoA1 ALA 150 HB3 -0.33 -0.03 -0.11 -0.04 1.41 0.90 3bwoA1 TRP 151 H 0.05 -0.07 -0.10 -0.55 7.97 7.29 3bwoA1 TRP 151 HA 0.02 0.16 0.37 -0.75 4.62 4.41 3bwoA1 TRP 151 HB2 0.03 -0.10 0.13 -0.04 3.23 3.24 3bwoA1 TRP 151 HB3 0.02 0.08 0.01 -0.04 3.23 3.30 3bwoA1 TRP 151 HD1 0.02 -0.15 0.18 -0.04 7.22 7.23 3bwoA1 TRP 151 HE1 0.01 0.12 0.04 -0.04 10.20 10.33 3bwoA1 TRP 151 HE3 0.01 0.05 0.07 -0.04 7.59 7.67 3bwoA1 TRP 151 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 3bwoA1 TRP 151 HZ3 0.01 0.05 0.05 -0.04 7.13 7.20 3bwoA1 TRP 151 HH2 0.01 0.02 0.02 -0.04 7.19 7.20 3bwoA1 GLY 152 H 0.24 0.03 -0.24 -0.55 8.43 7.92 3bwoA1 GLY 152 HA2 0.12 0.16 0.50 -0.51 4.01 4.28 3bwoA1 GLY 152 HA3 0.11 -0.04 0.32 -0.51 4.01 3.88 3bwoA1 PHE 153 H 0.14 0.57 -0.57 -0.55 8.34 7.93 3bwoA1 PHE 153 HA -0.09 0.09 0.94 -0.75 4.62 4.80 3bwoA1 PHE 153 HB2 -0.15 0.08 -0.10 -0.04 3.15 2.93 3bwoA1 PHE 153 HB3 -0.18 0.10 0.12 -0.04 3.06 3.06 3bwoA1 PHE 153 HD2 -0.31 0.02 -0.10 -0.04 7.28 6.85 3bwoA1 PHE 153 HE2 -0.47 0.02 -0.13 -0.04 7.38 6.76 3bwoA1 PHE 153 HZ -0.14 0.09 -0.18 -0.04 7.32 7.05 3bwoA1 ASP 154 H -0.46 0.08 0.14 -0.55 8.40 7.60 3bwoA1 ASP 154 HA -0.34 0.23 0.83 -0.75 4.63 4.61 3bwoA1 ASP 154 HB2 -0.16 -0.02 0.08 -0.04 2.71 2.56 3bwoA1 ASP 154 HB3 -0.13 0.02 -0.16 -0.04 2.70 2.39 3bwoA1 LYS 155 H -1.11 -0.06 0.08 -0.55 8.42 6.77 3bwoA1 LYS 155 HA -0.29 0.01 0.50 -0.75 4.32 3.78 3bwoA1 LYS 155 HB2 -0.46 -0.07 0.13 -0.04 1.87 1.44 3bwoA1 LYS 155 HB3 -0.52 0.08 -0.04 -0.04 1.79 1.27 3bwoA1 LYS 155 HG2 -0.08 0.18 0.03 -0.04 1.46 1.55 3bwoA1 LYS 155 HG3 -0.14 -0.07 0.12 -0.04 1.46 1.33 3bwoA1 LYS 155 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.59 3bwoA1 LYS 155 HD3 0.05 0.02 -0.01 -0.04 1.68 1.69 3bwoA1 LYS 155 HE2 -0.01 0.07 -0.00 -0.04 2.99 3.01 3bwoA1 LYS 155 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 3bwoA1 LYS 156 H -0.13 0.00 0.13 -0.55 8.42 7.86 3bwoA1 LYS 156 HA -0.11 0.29 0.88 -0.75 4.32 4.63 3bwoA1 LYS 156 HB2 -0.04 -0.00 -0.01 -0.04 1.87 1.79 3bwoA1 LYS 156 HB3 -0.04 -0.07 0.15 -0.04 1.79 1.79 3bwoA1 LYS 156 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 3bwoA1 LYS 156 HG3 -0.10 0.12 -0.05 -0.04 1.46 1.39 3bwoA1 LYS 156 HD2 -0.08 0.01 0.04 -0.04 1.69 1.62 3bwoA1 LYS 156 HD3 -0.11 0.00 0.22 -0.04 1.68 1.74 3bwoA1 LYS 156 HE2 -0.04 0.05 -0.05 -0.04 2.99 2.91 3bwoA1 LYS 156 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 3bwoA1 GLY 157 H 0.01 0.04 0.11 -0.55 8.43 8.04 3bwoA1 GLY 157 HA2 0.04 -0.04 0.31 -0.51 4.01 3.81 3bwoA1 GLY 157 HA3 0.04 0.16 0.52 -0.51 4.01 4.23 3bwoA1 PRO 158 HA 0.10 0.09 0.49 -0.51 4.44 4.61 3bwoA1 PRO 158 HB2 0.04 0.05 0.09 -0.04 2.28 2.41 3bwoA1 PRO 158 HB3 0.01 0.00 0.15 -0.04 2.02 2.15 3bwoA1 PRO 158 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 3bwoA1 PRO 158 HG3 0.03 -0.03 0.12 -0.04 2.03 2.10 3bwoA1 PRO 158 HD2 0.05 0.21 0.13 -0.04 3.68 4.03 3bwoA1 PRO 158 HD3 0.04 0.02 0.19 -0.04 3.65 3.86 3bwoA1 TYR 159 H -0.01 0.25 0.31 -0.55 8.29 8.29 3bwoA1 TYR 159 HA -0.05 0.11 0.70 -0.75 4.56 4.57 3bwoA1 TYR 159 HB2 -0.23 0.01 0.06 -0.04 3.06 2.85 3bwoA1 TYR 159 HB3 0.12 0.16 -0.31 -0.04 2.98 2.91 3bwoA1 TYR 159 HD2 -0.15 0.08 -0.18 -0.04 7.15 6.86 3bwoA1 TYR 159 HE2 -0.07 -0.06 -0.42 -0.04 6.85 6.26 3bwoA1 ILE 160 H -0.08 1.09 0.43 -0.55 8.25 9.14 3bwoA1 ILE 160 HA -0.33 0.19 0.96 -0.75 4.18 4.25 3bwoA1 ILE 160 HB -0.15 -0.02 0.05 -0.04 1.89 1.73 3bwoA1 ILE 160 HG12 -0.16 -0.01 -0.19 -0.04 1.49 1.09 3bwoA1 ILE 160 HG13 -0.11 -0.02 -0.48 -0.04 1.21 0.57 3bwoA1 ILE 160 HG23 -0.20 -0.04 -0.27 -0.04 0.93 0.38 3bwoA1 ILE 160 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.58 3bwoA1 GLU 161 H -0.29 0.62 0.36 -0.55 8.60 8.74 3bwoA1 GLU 161 HA -0.23 0.21 1.05 -0.75 4.29 4.57 3bwoA1 GLU 161 HB2 -0.04 0.05 0.02 -0.04 2.09 2.07 3bwoA1 GLU 161 HB3 -0.21 -0.03 0.14 -0.04 1.99 1.85 3bwoA1 GLU 161 HG2 -0.24 0.10 -0.23 -0.04 2.34 1.93 3bwoA1 GLU 161 HG3 -0.23 0.01 -0.03 -0.04 2.34 2.05 3bwoA1 LEU 162 H -0.25 0.72 0.39 -0.55 8.37 8.68 3bwoA1 LEU 162 HA -0.32 0.15 0.90 -0.75 4.35 4.32 3bwoA1 LEU 162 HB2 -0.30 -0.01 0.18 -0.04 1.64 1.47 3bwoA1 LEU 162 HB3 -0.57 -0.06 0.00 -0.04 1.64 0.98 3bwoA1 LEU 162 HG -0.26 0.11 -0.06 -0.04 1.64 1.39 3bwoA1 LEU 162 HD13 -0.63 -0.01 -0.12 -0.04 0.93 0.12 3bwoA1 LEU 162 HD23 -0.33 -0.00 -0.16 -0.04 0.89 0.36 3bwoA1 VAL 163 H -0.37 0.78 0.32 -0.55 8.24 8.42 3bwoA1 VAL 163 HA -0.17 0.15 0.90 -0.75 4.13 4.25 3bwoA1 VAL 163 HB -0.67 -0.03 0.05 -0.04 2.12 1.43 3bwoA1 VAL 163 HG13 -0.13 0.01 -0.39 -0.04 0.97 0.42 3bwoA1 VAL 163 HG23 -0.39 0.00 -0.30 -0.04 0.95 0.22 3bwoA1 THR 164 H -0.02 0.23 0.10 -0.55 8.28 8.04 3bwoA1 THR 164 HA -0.08 0.21 0.95 -0.75 4.39 4.72 3bwoA1 THR 164 HB 0.05 -0.05 0.18 -0.04 4.32 4.46 3bwoA1 THR 164 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 3bwoA1 SER 165 H 0.03 0.54 0.09 -0.55 8.46 8.57 3bwoA1 SER 165 HA 0.08 0.06 0.58 -0.75 4.49 4.45 3bwoA1 SER 165 HB2 0.06 -0.01 -0.35 -0.04 3.95 3.61 3bwoA1 SER 165 HB3 0.22 0.02 -0.05 -0.04 3.93 4.08 3bwoA1 PRO 166 HA 0.07 0.21 0.14 -0.51 4.44 4.35 3bwoA1 PRO 166 HB2 0.09 -0.11 -0.07 -0.04 2.28 2.15 3bwoA1 PRO 166 HB3 -0.01 0.18 -0.11 -0.04 2.02 2.04 3bwoA1 PRO 166 HG2 0.16 0.18 -0.02 -0.04 2.03 2.30 3bwoA1 PRO 166 HG3 0.11 0.06 -0.07 -0.04 2.03 2.09 3bwoA1 PRO 166 HD2 0.32 -0.14 -0.43 -0.04 3.68 3.39 3bwoA1 PRO 166 HD3 0.32 0.15 -0.03 -0.04 3.65 4.05 3bwoA1 ASN 167 H 0.03 0.65 -0.00 -0.55 8.53 8.67 3bwoA1 ASN 167 HA 0.02 -0.04 0.19 -0.75 4.76 4.18 3bwoA1 ASN 167 HB2 0.01 0.27 0.13 -0.04 2.88 3.25 3bwoA1 ASN 167 HB3 -0.02 -0.25 0.04 -0.04 2.79 2.52 3bwoA1 ASN 167 HD21 -0.17 0.29 -0.34 -0.04 7.03 6.78 3bwoA1 ASN 167 HD22 -0.15 -0.20 -0.22 -0.04 7.74 7.13 3bwoA1 ASN 168 H -0.03 0.20 0.12 -0.55 8.53 8.26 3bwoA1 ASN 168 HA -0.14 0.20 0.66 -0.75 4.76 4.72 3bwoA1 ASN 168 HB2 -0.07 0.06 -0.02 -0.04 2.88 2.80 3bwoA1 ASN 168 HB3 -0.16 -0.10 0.12 -0.04 2.79 2.61 3bwoA1 ASN 168 HD21 -0.15 0.00 -0.07 -0.04 7.03 6.77 3bwoA1 ASN 168 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.59 3bwoA1 PRO 169 HA -0.28 0.04 0.27 -0.51 4.44 3.96 3bwoA1 PRO 169 HB2 -0.11 0.09 -0.15 -0.04 2.28 2.07 3bwoA1 PRO 169 HB3 -0.23 -0.03 -0.05 -0.04 2.02 1.67 3bwoA1 PRO 169 HG2 -1.79 0.06 -0.04 -0.04 2.03 0.21 3bwoA1 PRO 169 HG3 -0.70 0.03 -0.03 -0.04 2.03 1.29 3bwoA1 PRO 169 HD2 -0.46 0.14 -0.16 -0.04 3.68 3.16 3bwoA1 PRO 169 HD3 -0.25 0.26 -0.01 -0.04 3.65 3.61 3bwoA1 ASP 170 H -0.60 0.17 -0.17 -0.55 8.40 7.26 3bwoA1 ASP 170 HA -0.16 0.11 0.24 -0.75 4.63 4.07 3bwoA1 ASP 170 HB2 -0.14 0.07 0.08 -0.04 2.71 2.69 3bwoA1 ASP 170 HB3 -1.01 0.00 0.06 -0.04 2.70 1.70 3bwoA1 GLY 171 H -0.05 0.29 -0.48 -0.55 8.43 7.65 3bwoA1 GLY 171 HA2 -0.02 0.06 0.18 -0.51 4.01 3.72 3bwoA1 GLY 171 HA3 0.03 0.12 0.40 -0.51 4.01 4.06 3bwoA1 THR 172 H 0.04 -0.06 -0.28 -0.55 8.28 7.43 3bwoA1 THR 172 HA 0.18 0.20 0.50 -0.75 4.39 4.52 3bwoA1 THR 172 HB 0.05 -0.08 -0.06 -0.04 4.32 4.19 3bwoA1 THR 172 HG23 0.09 0.08 -0.04 -0.04 1.22 1.32 3bwoA1 ILE 173 H 0.09 0.20 0.17 -0.55 8.25 8.17 3bwoA1 ILE 173 HA 0.06 -0.01 0.68 -0.75 4.18 4.16 3bwoA1 ILE 173 HB 0.06 0.00 0.16 -0.04 1.89 2.07 3bwoA1 ILE 173 HG12 0.05 0.02 0.06 -0.04 1.49 1.58 3bwoA1 ILE 173 HG13 0.05 0.05 0.03 -0.04 1.21 1.30 3bwoA1 ILE 173 HG23 0.04 0.01 -0.10 -0.04 0.93 0.85 3bwoA1 ILE 173 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.83 3bwoA1 ARG 174 H 0.05 0.09 0.11 -0.55 8.46 8.16 3bwoA1 ARG 174 HA 0.05 0.27 0.99 -0.75 4.34 4.90 3bwoA1 ARG 174 HB2 0.00 0.01 -0.12 -0.04 1.90 1.75 3bwoA1 ARG 174 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.76 3bwoA1 ARG 174 HG2 0.06 0.06 -0.22 -0.04 1.67 1.53 3bwoA1 ARG 174 HG3 0.04 0.09 -0.29 -0.04 1.67 1.47 3bwoA1 ARG 174 HD2 0.01 0.01 0.07 -0.04 3.22 3.28 3bwoA1 ARG 174 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.13 3bwoA1 GLU 175 H -0.02 0.38 0.17 -0.55 8.60 8.58 3bwoA1 GLU 175 HA -0.01 0.07 0.54 -0.75 4.29 4.14 3bwoA1 GLU 175 HB2 0.03 0.01 -0.30 -0.04 2.09 1.78 3bwoA1 GLU 175 HB3 -0.00 0.14 -0.12 -0.04 1.99 1.97 3bwoA1 GLU 175 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 3bwoA1 GLU 175 HG3 0.02 -0.12 0.12 -0.04 2.34 2.32 3bwoA1 THR 176 H -0.07 0.12 0.08 -0.55 8.28 7.85 3bwoA1 THR 176 HA -0.20 -0.03 0.36 -0.75 4.39 3.77 3bwoA1 THR 176 HB -0.10 -0.02 -0.04 -0.04 4.32 4.12 3bwoA1 THR 176 HG23 -0.16 0.00 -0.02 -0.04 1.22 1.00 3bwoA1 VAL 177 H -0.29 -0.00 0.17 -0.55 8.24 7.56 3bwoA1 VAL 177 HA -0.24 0.29 0.94 -0.75 4.13 4.36 3bwoA1 VAL 177 HB -1.57 0.05 0.13 -0.04 2.12 0.68 3bwoA1 VAL 177 HG13 -0.57 0.05 -0.07 -0.04 0.97 0.34 3bwoA1 VAL 177 HG23 -1.05 -0.02 -0.17 -0.04 0.95 -0.33 3bwoA1 VAL 178 H -0.15 -0.11 -0.05 -0.55 8.24 7.38 3bwoA1 VAL 178 HA -0.06 0.36 0.81 -0.75 4.13 4.49 3bwoA1 VAL 178 HB -0.12 0.18 -0.10 -0.04 2.12 2.04 3bwoA1 VAL 178 HG13 -0.03 -0.05 -0.00 -0.04 0.97 0.84 3bwoA1 VAL 178 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 3bwoA1 ALA 186 HA -0.73 0.00 0.46 -0.75 4.34 3.32 3bwoA1 ALA 186 HB3 -0.08 -0.02 0.12 -0.04 1.41 1.39 3bwoA1 LYS 187 H -0.56 0.63 0.40 -0.55 8.42 8.34 3bwoA1 LYS 187 HA -0.18 0.14 0.94 -0.75 4.32 4.46 3bwoA1 LYS 187 HB2 -0.21 0.03 0.09 -0.04 1.87 1.73 3bwoA1 LYS 187 HB3 -0.15 -0.11 0.09 -0.04 1.79 1.59 3bwoA1 LYS 187 HG2 -0.15 0.08 -0.17 -0.04 1.46 1.18 3bwoA1 LYS 187 HG3 -0.10 -0.02 -0.04 -0.04 1.46 1.25 3bwoA1 LYS 187 HD2 -0.07 -0.13 0.03 -0.04 1.69 1.47 3bwoA1 LYS 187 HD3 -0.11 0.27 -0.03 -0.04 1.68 1.76 3bwoA1 LYS 187 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 3bwoA1 LYS 187 HE3 -0.07 0.10 -0.10 -0.04 2.99 2.88 3bwoA1 VAL 188 H -0.14 0.22 0.21 -0.55 8.24 7.98 3bwoA1 VAL 188 HA -0.26 0.23 0.94 -0.75 4.13 4.28 3bwoA1 VAL 188 HB -0.22 0.07 -0.14 -0.04 2.12 1.79 3bwoA1 VAL 188 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.85 3bwoA1 VAL 188 HG23 -0.51 0.00 -0.17 -0.04 0.95 0.23 3bwoA1 ILE 189 H -0.30 0.67 0.35 -0.55 8.25 8.42 3bwoA1 ILE 189 HA -0.14 0.18 1.04 -0.75 4.18 4.50 3bwoA1 ILE 189 HB -0.25 -0.03 0.09 -0.04 1.89 1.67 3bwoA1 ILE 189 HG12 -0.12 0.02 -0.14 -0.04 1.49 1.21 3bwoA1 ILE 189 HG13 -0.17 -0.05 -0.38 -0.04 1.21 0.57 3bwoA1 ILE 189 HG23 -0.16 -0.02 -0.26 -0.04 0.93 0.45 3bwoA1 ILE 189 HD13 -0.17 0.01 -0.23 -0.04 0.88 0.45 3bwoA1 HIS 190 H -0.08 0.58 0.27 -0.55 8.41 8.62 3bwoA1 HIS 190 HA -0.46 0.25 1.03 -0.75 4.63 4.69 3bwoA1 HIS 190 HB2 -0.45 0.12 0.33 -0.04 3.26 3.23 3bwoA1 HIS 190 HB3 -1.50 0.04 0.03 -0.04 3.20 1.72 3bwoA1 HIS 190 HD2 -0.31 0.08 -0.07 -0.04 6.97 6.63 3bwoA1 HIS 190 HE1 -0.35 -0.00 -0.05 -0.04 7.75 7.31 3bwoA1 ASP 191 H -0.38 0.88 0.34 -0.55 8.40 8.69 3bwoA1 ASP 191 HA -0.29 0.05 0.82 -0.75 4.63 4.45 3bwoA1 ASP 191 HB2 -0.04 0.03 -0.04 -0.04 2.71 2.62 3bwoA1 ASP 191 HB3 -0.07 -0.05 0.23 -0.04 2.70 2.77 3bwoA1 PHE 192 H -0.45 0.56 0.17 -0.55 8.34 8.07 3bwoA1 PHE 192 HA -0.10 0.29 0.84 -0.75 4.62 4.90 3bwoA1 PHE 192 HB2 -1.24 0.12 0.19 -0.04 3.15 2.17 3bwoA1 PHE 192 HB3 -0.09 0.02 0.26 -0.04 3.06 3.21 3bwoA1 PHE 192 HD2 -0.35 0.23 0.06 -0.04 7.28 7.17 3bwoA1 PHE 192 HE2 -0.11 -0.02 -0.02 -0.04 7.38 7.18 3bwoA1 PHE 192 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 3bwoA1 ALA 193 H -0.06 0.11 -0.52 -0.55 8.40 7.39 3bwoA1 ALA 193 HA -0.00 -0.09 0.36 -0.75 4.34 3.85 3bwoA1 ALA 193 HB3 -0.35 -0.01 -0.02 -0.04 1.41 0.99 3bwoA1 TYR 194 H 0.20 0.14 -0.29 -0.55 8.29 7.78 3bwoA1 TYR 194 HA 0.40 0.22 0.72 -0.75 4.56 5.15 3bwoA1 TYR 194 HB2 0.01 0.08 0.02 -0.04 3.06 3.13 3bwoA1 TYR 194 HB3 -0.29 0.02 0.15 -0.04 2.98 2.82 3bwoA1 TYR 194 HD2 -0.45 0.13 -0.08 -0.04 7.15 6.71 3bwoA1 TYR 194 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.60 3bwoA1 TYR 195 H 0.42 0.41 -0.48 -0.55 8.29 8.09 3bwoA1 TYR 195 HA 0.07 0.17 0.82 -0.75 4.56 4.87 3bwoA1 TYR 195 HB2 0.08 0.13 0.23 -0.04 3.06 3.46 3bwoA1 TYR 195 HB3 -0.02 0.01 0.26 -0.04 2.98 3.19 3bwoA1 TYR 195 HD2 -0.20 -0.01 0.04 -0.04 7.15 6.94 3bwoA1 TYR 195 HE2 -0.21 0.18 0.14 -0.04 6.85 6.93 3bwoA1 TRP 196 H 0.31 0.43 -0.16 -0.55 7.97 7.99 3bwoA1 TRP 196 HA -0.27 0.21 0.84 -0.75 4.62 4.66 3bwoA1 TRP 196 HB2 0.20 -0.02 -0.02 -0.04 3.23 3.34 3bwoA1 TRP 196 HB3 0.03 -0.03 0.05 -0.04 3.23 3.24 3bwoA1 TRP 196 HD1 0.34 -0.03 -0.17 -0.04 7.22 7.32 3bwoA1 TRP 196 HE1 0.40 -0.00 0.02 -0.04 10.20 10.58 3bwoA1 TRP 196 HE3 -0.15 -0.01 0.05 -0.04 7.59 7.44 3bwoA1 TRP 196 HZ2 -0.07 -0.09 -0.07 -0.04 7.44 7.17 3bwoA1 TRP 196 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 3bwoA1 TRP 196 HH2 -0.41 -0.04 -0.10 -0.04 7.19 6.60 3bwoA1 PRO 197 HA -0.20 0.22 0.42 -0.51 4.44 4.37 3bwoA1 PRO 197 HB2 -0.84 -0.01 0.06 -0.04 2.28 1.45 3bwoA1 PRO 197 HB3 -0.78 -0.01 0.09 -0.04 2.02 1.29 3bwoA1 PRO 197 HG2 -1.65 0.08 0.11 -0.04 2.03 0.53 3bwoA1 PRO 197 HG3 -0.72 0.03 0.14 -0.04 2.03 1.44 3bwoA1 PRO 197 HD2 -1.04 0.07 0.19 -0.04 3.68 2.86 3bwoA1 PRO 197 HD3 -0.50 0.18 0.26 -0.04 3.65 3.54 3bwoA1 HIS 198 H 0.43 0.04 -0.27 -0.55 8.41 8.07 3bwoA1 HIS 198 HA 0.09 0.15 0.53 -0.75 4.63 4.64 3bwoA1 HIS 198 HB2 -0.12 -0.04 -0.08 -0.04 3.26 2.98 3bwoA1 HIS 198 HB3 0.04 0.01 0.15 -0.04 3.20 3.35 3bwoA1 HIS 198 HD2 -0.25 -0.02 -0.08 -0.04 6.97 6.58 3bwoA1 HIS 198 HE1 0.19 -0.03 -0.01 -0.04 7.75 7.86 3bwoA1 TYR 199 H -0.08 0.45 -0.23 -0.55 8.29 7.88 3bwoA1 TYR 199 HA -0.01 0.29 0.90 -0.75 4.56 4.99 3bwoA1 TYR 199 HB2 0.03 0.10 0.21 -0.04 3.06 3.36 3bwoA1 TYR 199 HB3 0.02 -0.08 0.01 -0.04 2.98 2.88 3bwoA1 TYR 199 HD2 0.10 0.13 -0.02 -0.04 7.15 7.32 3bwoA1 TYR 199 HE2 0.20 0.04 -0.06 -0.04 6.85 6.99 3bwoA1 THR 200 H 0.06 0.49 0.17 -0.55 8.28 8.45 3bwoA1 THR 200 HA -0.07 0.16 0.82 -0.75 4.39 4.55 3bwoA1 THR 200 HB 0.02 -0.02 -0.27 -0.04 4.32 4.01 3bwoA1 THR 200 HG23 0.14 -0.01 -0.18 -0.04 1.22 1.12 3bwoA1 PRO 201 HA -0.04 -0.00 0.56 -0.51 4.44 4.45 3bwoA1 PRO 201 HB2 -0.01 0.02 -0.47 -0.04 2.28 1.77 3bwoA1 PRO 201 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.95 3bwoA1 PRO 201 HG2 0.01 -0.06 -0.03 -0.04 2.03 1.91 3bwoA1 PRO 201 HG3 -0.02 0.20 -0.02 -0.04 2.03 2.15 3bwoA1 PRO 201 HD2 -0.04 0.05 0.12 -0.04 3.68 3.76 3bwoA1 PRO 201 HD3 -0.08 0.31 -0.15 -0.04 3.65 3.69 3bwoA1 ILE 202 H -0.13 0.02 0.15 -0.55 8.25 7.75 3bwoA1 ILE 202 HA -0.24 0.14 0.52 -0.75 4.18 3.85 3bwoA1 ILE 202 HB -0.13 -0.22 0.24 -0.04 1.89 1.74 3bwoA1 ILE 202 HG12 -0.30 -0.09 0.13 -0.04 1.49 1.18 3bwoA1 ILE 202 HG13 -0.38 0.10 0.04 -0.04 1.21 0.93 3bwoA1 ILE 202 HG23 -0.25 0.05 -0.22 -0.04 0.93 0.47 3bwoA1 ILE 202 HD13 -0.74 0.00 -0.23 -0.04 0.88 -0.13 3bwoA1 THR 203 H 0.12 0.30 0.21 -0.55 8.28 8.37 3bwoA1 THR 203 HA 0.10 0.20 0.45 -0.75 4.39 4.38 3bwoA1 THR 203 HB 0.08 -0.03 0.01 -0.04 4.32 4.33 3bwoA1 THR 203 HG23 0.08 0.07 -0.04 -0.04 1.22 1.29 3bwoA1 ARG 204 H 0.13 0.17 0.07 -0.55 8.46 8.28 3bwoA1 ARG 204 HA 0.03 0.21 0.73 -0.75 4.34 4.55 3bwoA1 ARG 204 HB2 -0.02 -0.00 -0.03 -0.04 1.90 1.80 3bwoA1 ARG 204 HB3 0.01 0.05 -0.19 -0.04 1.80 1.63 3bwoA1 ARG 204 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 3bwoA1 ARG 204 HG3 -0.07 -0.02 -0.32 -0.04 1.67 1.22 3bwoA1 ARG 204 HD2 -0.07 0.01 -0.18 -0.04 3.22 2.94 3bwoA1 ARG 204 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.09 3bwoA1 ARG 205 H -0.02 0.14 0.02 -0.55 8.46 8.06 3bwoA1 ARG 205 HA -0.02 0.23 0.35 -0.75 4.34 4.14 3bwoA1 ARG 205 HB2 -0.02 0.14 0.03 -0.04 1.90 2.02 3bwoA1 ARG 205 HB3 -0.03 -0.09 0.12 -0.04 1.80 1.76 3bwoA1 ARG 205 HG2 -0.05 -0.06 -0.29 -0.04 1.67 1.22 3bwoA1 ARG 205 HG3 -0.04 0.00 -0.51 -0.04 1.67 1.08 3bwoA1 ARG 205 HD2 -0.01 0.08 -0.06 -0.04 3.22 3.19 3bwoA1 ARG 205 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.06 3bwoA1 GLN 206 H -0.07 0.58 0.15 -0.55 8.47 8.59 3bwoA1 GLN 206 HA -0.28 -0.06 0.20 -0.75 4.36 3.47 3bwoA1 GLN 206 HB2 -0.19 0.05 0.30 -0.04 2.15 2.27 3bwoA1 GLN 206 HB3 -0.22 -0.15 0.03 -0.04 2.02 1.64 3bwoA1 GLN 206 HG2 -0.41 0.28 0.23 -0.04 2.40 2.46 3bwoA1 GLN 206 HG3 -1.67 -0.04 0.11 -0.04 2.39 0.74 3bwoA1 GLN 206 HE21 -0.22 -0.03 -0.02 -0.04 6.97 6.66 3bwoA1 GLN 206 HE22 -0.77 0.08 0.05 -0.04 7.69 7.00 3bwoA1 ASP 207 H -0.56 0.11 -0.01 -0.55 8.40 7.40 3bwoA1 ASP 207 HA -0.12 0.16 0.80 -0.75 4.63 4.72 3bwoA1 ASP 207 HB2 -0.12 0.18 -0.21 -0.04 2.71 2.53 3bwoA1 ASP 207 HB3 -0.17 -0.04 0.14 -0.04 2.70 2.60 3bwoA1 HIS 208 H -0.10 0.12 -0.04 -0.55 8.41 7.84 3bwoA1 HIS 208 HA -0.07 0.22 0.83 -0.75 4.63 4.85 3bwoA1 HIS 208 HB2 -0.28 0.03 -0.05 -0.04 3.26 2.92 3bwoA1 HIS 208 HB3 -0.23 -0.08 0.13 -0.04 3.20 2.98 3bwoA1 HIS 208 HD2 -0.10 0.03 -0.03 -0.04 6.97 6.82 3bwoA1 HIS 208 HE1 -0.06 0.05 -0.05 -0.04 7.75 7.66 3bwoA1 ASP 209 H 0.10 0.15 0.16 -0.55 8.40 8.26 3bwoA1 ASP 209 HA 0.05 0.09 0.46 -0.75 4.63 4.47 3bwoA1 ASP 209 HB2 0.04 0.05 0.21 -0.04 2.71 2.97 3bwoA1 ASP 209 HB3 0.03 -0.08 0.10 -0.04 2.70 2.71 3bwoA1 ILE 210 H 0.09 0.15 -0.02 -0.55 8.25 7.92 3bwoA1 ILE 210 HA 0.05 0.33 1.01 -0.75 4.18 4.81 3bwoA1 ILE 210 HB -0.01 0.03 0.31 -0.04 1.89 2.17 3bwoA1 ILE 210 HG12 0.01 0.01 -0.03 -0.04 1.49 1.45 3bwoA1 ILE 210 HG13 0.01 -0.12 -0.36 -0.04 1.21 0.70 3bwoA1 ILE 210 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 3bwoA1 ILE 210 HD13 -0.05 0.03 -0.03 -0.04 0.88 0.79 3bwoA1 MET 211 H 0.07 0.64 0.24 -0.55 8.47 8.88 3bwoA1 MET 211 HA -0.10 0.20 1.03 -0.75 4.52 4.89 3bwoA1 MET 211 HB2 0.19 0.02 0.15 -0.04 2.15 2.46 3bwoA1 MET 211 HB3 0.21 0.06 0.02 -0.04 2.03 2.28 3bwoA1 MET 211 HG2 0.35 0.01 -0.06 -0.04 2.63 2.89 3bwoA1 MET 211 HG3 0.13 -0.00 -0.41 -0.04 2.56 2.24 3bwoA1 MET 211 HE3 0.06 0.05 -0.01 -0.04 2.10 2.15 3bwoA1 LEU 212 H -0.31 0.70 0.37 -0.55 8.37 8.59 3bwoA1 LEU 212 HA -0.09 0.23 0.95 -0.75 4.35 4.68 3bwoA1 LEU 212 HB2 -0.21 0.14 0.20 -0.04 1.64 1.73 3bwoA1 LEU 212 HB3 -0.15 -0.10 -0.05 -0.04 1.64 1.30 3bwoA1 LEU 212 HG -0.05 -0.02 -0.12 -0.04 1.64 1.40 3bwoA1 LEU 212 HD13 -0.05 0.03 -0.32 -0.04 0.93 0.55 3bwoA1 LEU 212 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.56 3bwoA1 PHE 213 H -0.22 0.60 0.37 -0.55 8.34 8.53 3bwoA1 PHE 213 HA -0.08 0.17 0.60 -0.75 4.62 4.55 3bwoA1 PHE 213 HB2 -1.20 -0.01 -0.01 -0.04 3.15 1.89 3bwoA1 PHE 213 HB3 -0.49 0.03 -0.05 -0.04 3.06 2.51 3bwoA1 PHE 213 HD2 0.39 0.02 -0.11 -0.04 7.28 7.54 3bwoA1 PHE 213 HE2 -0.07 0.05 -0.04 -0.04 7.38 7.29 3bwoA1 PHE 213 HZ -0.08 0.07 -0.08 -0.04 7.32 7.19 3bwoA1 THR 214 H 0.02 0.44 0.18 -0.55 8.28 8.36 3bwoA1 THR 214 HA -0.18 0.08 1.17 -0.75 4.39 4.70 3bwoA1 THR 214 HB -0.08 -0.15 0.02 -0.04 4.32 4.08 3bwoA1 THR 214 HG23 -0.11 0.05 0.07 -0.04 1.22 1.19 3bwoA1 PHE 215 H 0.14 0.67 0.37 -0.55 8.34 8.97 3bwoA1 PHE 215 HA 0.00 0.12 0.43 -0.75 4.62 4.41 3bwoA1 PHE 215 HB2 0.27 -0.01 0.04 -0.04 3.15 3.41 3bwoA1 PHE 215 HB3 0.06 -0.02 0.17 -0.04 3.06 3.23 3bwoA1 PHE 215 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.24 3bwoA1 PHE 215 HE2 -0.29 0.02 -0.04 -0.04 7.38 7.03 3bwoA1 PHE 215 HZ -0.86 0.04 -0.03 -0.04 7.32 6.44 3bwoA1 SER 216 H 0.03 -0.02 -0.21 -0.55 8.46 7.72 3bwoA1 SER 216 HA -0.19 -0.03 -0.33 -0.75 4.49 3.19 3bwoA1 SER 216 HB2 -0.02 0.04 0.01 -0.04 3.95 3.94 3bwoA1 SER 216 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 3bwoA1 ILE 218 HA 0.01 -0.03 0.29 -0.75 4.18 3.70 3bwoA1 ILE 218 HB -0.13 -0.07 0.16 -0.04 1.89 1.81 3bwoA1 ILE 218 HG12 -1.41 0.01 0.07 -0.04 1.49 0.12 3bwoA1 ILE 218 HG13 -0.18 0.24 0.20 -0.04 1.21 1.43 3bwoA1 ILE 218 HG23 -0.59 -0.01 -0.08 -0.04 0.93 0.21 3bwoA1 ILE 218 HD13 -0.39 -0.05 -0.06 -0.04 0.88 0.34 3bwoA1 THR 219 H -0.21 0.31 -0.08 -0.55 8.28 7.76 3bwoA1 THR 219 HA -0.20 0.21 0.71 -0.75 4.39 4.36 3bwoA1 THR 219 HB -0.09 0.00 0.09 -0.04 4.32 4.27 3bwoA1 THR 219 HG23 -0.22 0.01 -0.08 -0.04 1.22 0.89 3bwoA1 GLY 220 H -0.10 0.44 0.13 -0.55 8.43 8.35 3bwoA1 GLY 220 HA2 0.16 0.10 0.47 -0.51 4.01 4.22 3bwoA1 GLY 220 HA3 0.23 0.15 0.79 -0.51 4.01 4.67 3bwoA1 HIS 221 H -0.46 0.14 -0.27 -0.55 8.41 7.28 3bwoA1 HIS 221 HA -0.26 0.12 0.52 -0.75 4.63 4.26 3bwoA1 HIS 221 HB2 -1.76 0.02 0.03 -0.04 3.26 1.51 3bwoA1 HIS 221 HB3 -0.40 -0.08 0.05 -0.04 3.20 2.72 3bwoA1 HIS 221 HD2 -0.25 -0.03 -0.08 -0.04 6.97 6.57 3bwoA1 HIS 221 HE1 -3.08 0.07 -0.05 -0.04 7.75 4.64 3bwoA1 ALA 222 H -0.10 0.60 -0.05 -0.55 8.40 8.30 3bwoA1 ALA 222 HA -0.04 -0.04 0.45 -0.75 4.34 3.95 3bwoA1 ALA 222 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3bwoA1 GLY 223 H -0.04 0.17 -0.10 -0.55 8.43 7.92 3bwoA1 GLY 223 HA2 -0.00 0.09 0.27 -0.51 4.01 3.86 3bwoA1 GLY 223 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 3bwoA1 SER 224 H 0.03 0.20 -0.72 -0.55 8.46 7.42 3bwoA1 SER 224 HA 0.06 0.14 0.51 -0.75 4.49 4.45 3bwoA1 SER 224 HB2 0.26 0.11 -0.02 -0.04 3.95 4.26 3bwoA1 SER 224 HB3 0.19 -0.03 0.00 -0.04 3.93 4.05 3bwoA1 ARG 225 H 0.06 0.39 -0.22 -0.55 8.46 8.14 3bwoA1 ARG 225 HA 0.06 -0.03 0.27 -0.75 4.34 3.89 3bwoA1 ARG 225 HB2 0.05 0.15 0.04 -0.04 1.90 2.09 3bwoA1 ARG 225 HB3 0.04 -0.07 0.01 -0.04 1.80 1.74 3bwoA1 ARG 225 HG2 0.03 0.16 -0.35 -0.04 1.67 1.47 3bwoA1 ARG 225 HG3 0.02 0.01 -0.08 -0.04 1.67 1.59 3bwoA1 ARG 225 HD2 0.02 0.23 0.02 -0.04 3.22 3.46 3bwoA1 ARG 225 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 3bwoA1 ILE 226 H 0.16 0.12 0.03 -0.55 8.25 8.01 3bwoA1 ILE 226 HA 0.16 0.31 1.12 -0.75 4.18 5.01 3bwoA1 ILE 226 HB 0.36 -0.06 -0.00 -0.04 1.89 2.14 3bwoA1 ILE 226 HG12 0.13 0.25 -0.67 -0.04 1.49 1.16 3bwoA1 ILE 226 HG13 0.09 0.00 -0.25 -0.04 1.21 1.01 3bwoA1 ILE 226 HG23 0.23 -0.00 -0.20 -0.04 0.93 0.92 3bwoA1 ILE 226 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 3bwoA1 GLY 227 H 0.19 0.61 0.38 -0.55 8.43 9.07 3bwoA1 GLY 227 HA2 -0.06 0.10 0.88 -0.51 4.01 4.42 3bwoA1 GLY 227 HA3 0.02 -0.11 0.20 -0.51 4.01 3.62 3bwoA1 TRP 228 H -0.38 0.63 0.35 -0.55 7.97 8.02 3bwoA1 TRP 228 HA 0.12 0.26 0.90 -0.75 4.62 5.15 3bwoA1 TRP 228 HB2 0.13 0.04 -0.02 -0.04 3.23 3.34 3bwoA1 TRP 228 HB3 0.11 -0.04 -0.15 -0.04 3.23 3.11 3bwoA1 TRP 228 HD1 0.30 0.06 -0.37 -0.04 7.22 7.17 3bwoA1 TRP 228 HE1 0.73 0.07 -0.16 -0.04 10.20 10.80 3bwoA1 TRP 228 HE3 0.08 -0.07 -0.37 -0.04 7.59 7.18 3bwoA1 TRP 228 HZ2 0.14 0.08 -0.12 -0.04 7.44 7.50 3bwoA1 TRP 228 HZ3 -0.04 -0.03 -0.18 -0.04 7.13 6.84 3bwoA1 TRP 228 HH2 -0.04 0.06 -0.14 -0.04 7.19 7.02 3bwoA1 ALA 229 H 0.31 0.67 0.37 -0.55 8.40 9.20 3bwoA1 ALA 229 HA 0.17 0.38 1.10 -0.75 4.34 5.24 3bwoA1 ALA 229 HB3 0.09 -0.03 -0.07 -0.04 1.41 1.36 3bwoA1 LEU 230 H 0.20 0.60 0.32 -0.55 8.37 8.95 3bwoA1 LEU 230 HA 0.17 0.20 0.82 -0.75 4.35 4.78 3bwoA1 LEU 230 HB2 0.16 -0.09 0.16 -0.04 1.64 1.83 3bwoA1 LEU 230 HB3 0.11 0.11 -0.01 -0.04 1.64 1.81 3bwoA1 LEU 230 HG 0.45 -0.03 -0.10 -0.04 1.64 1.92 3bwoA1 LEU 230 HD13 0.12 0.07 -0.10 -0.04 0.93 0.98 3bwoA1 LEU 230 HD23 0.27 0.01 -0.21 -0.04 0.89 0.92 3bwoA1 VAL 231 H 0.13 0.68 0.20 -0.55 8.24 8.70 3bwoA1 VAL 231 HA 0.08 0.42 1.20 -0.75 4.13 5.08 3bwoA1 VAL 231 HB 0.16 -0.07 0.02 -0.04 2.12 2.19 3bwoA1 VAL 231 HG13 0.06 -0.03 -0.05 -0.04 0.97 0.91 3bwoA1 VAL 231 HG23 0.09 0.02 -0.27 -0.04 0.95 0.75 3bwoA1 LYS 232 H 0.07 0.52 0.34 -0.55 8.42 8.79 3bwoA1 LYS 232 HA 0.04 0.18 0.70 -0.75 4.32 4.49 3bwoA1 LYS 232 HB2 0.04 -0.11 0.23 -0.04 1.87 2.00 3bwoA1 LYS 232 HB3 0.03 -0.00 0.04 -0.04 1.79 1.82 3bwoA1 LYS 232 HG2 0.01 0.08 -0.07 -0.04 1.46 1.44 3bwoA1 LYS 232 HG3 0.03 0.13 -0.00 -0.04 1.46 1.58 3bwoA1 LYS 232 HD2 0.02 -0.09 -0.09 -0.04 1.69 1.48 3bwoA1 LYS 232 HD3 0.00 0.01 -0.04 -0.04 1.68 1.60 3bwoA1 LYS 232 HE2 -0.02 0.02 -0.18 -0.04 2.99 2.78 3bwoA1 LYS 232 HE3 -0.00 0.05 -0.50 -0.04 2.99 2.50 3bwoA1 ASP 233 H 0.07 0.11 0.11 -0.55 8.40 8.14 3bwoA1 ASP 233 HA 0.08 0.12 0.62 -0.75 4.63 4.70 3bwoA1 ASP 233 HB2 0.03 0.11 0.16 -0.04 2.71 2.96 3bwoA1 ASP 233 HB3 0.03 -0.05 0.18 -0.04 2.70 2.82 3bwoA1 LYS 234 H 0.13 0.28 0.26 -0.55 8.42 8.53 3bwoA1 LYS 234 HA -0.24 0.08 0.42 -0.75 4.32 3.82 3bwoA1 LYS 234 HB2 0.17 0.12 0.16 -0.04 1.87 2.28 3bwoA1 LYS 234 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.87 3bwoA1 LYS 234 HG2 -0.30 -0.06 -0.08 -0.04 1.46 0.98 3bwoA1 LYS 234 HG3 -0.76 0.01 0.04 -0.04 1.46 0.71 3bwoA1 LYS 234 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3bwoA1 LYS 234 HD3 -0.07 0.01 -0.06 -0.04 1.68 1.52 3bwoA1 LYS 234 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 3bwoA1 LYS 234 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 3bwoA1 GLU 235 H -0.00 0.13 -0.11 -0.55 8.60 8.07 3bwoA1 GLU 235 HA -0.03 0.11 0.40 -0.75 4.29 4.02 3bwoA1 GLU 235 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 3bwoA1 GLU 235 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.95 3bwoA1 GLU 235 HG2 0.00 0.09 -0.01 -0.04 2.34 2.38 3bwoA1 GLU 235 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 3bwoA1 VAL 236 H 0.00 0.09 -0.37 -0.55 8.24 7.41 3bwoA1 VAL 236 HA 0.00 0.14 0.37 -0.75 4.13 3.89 3bwoA1 VAL 236 HB 0.02 0.12 0.08 -0.04 2.12 2.30 3bwoA1 VAL 236 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 3bwoA1 VAL 236 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3bwoA1 ALA 237 H -0.01 0.44 -0.15 -0.55 8.40 8.14 3bwoA1 ALA 237 HA 0.02 0.01 0.32 -0.75 4.34 3.93 3bwoA1 ALA 237 HB3 -0.06 0.04 0.01 -0.04 1.41 1.36 3bwoA1 LYS 238 H -0.09 0.65 -0.18 -0.55 8.42 8.24 3bwoA1 LYS 238 HA -0.05 0.01 0.44 -0.75 4.32 3.96 3bwoA1 LYS 238 HB2 -0.10 0.12 0.13 -0.04 1.87 1.97 3bwoA1 LYS 238 HB3 -0.03 0.11 0.09 -0.04 1.79 1.92 3bwoA1 LYS 238 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.35 3bwoA1 LYS 238 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 3bwoA1 LYS 238 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 3bwoA1 LYS 238 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 3bwoA1 LYS 238 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3bwoA1 LYS 238 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 3bwoA1 LYS 239 H 0.01 0.45 -0.25 -0.55 8.42 8.07 3bwoA1 LYS 239 HA 0.08 0.03 0.45 -0.75 4.32 4.13 3bwoA1 LYS 239 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 3bwoA1 LYS 239 HB3 0.10 -0.05 0.03 -0.04 1.79 1.82 3bwoA1 LYS 239 HG2 0.03 0.00 0.04 -0.04 1.46 1.50 3bwoA1 LYS 239 HG3 0.03 0.04 -0.01 -0.04 1.46 1.48 3bwoA1 LYS 239 HD2 0.09 0.01 -0.00 -0.04 1.69 1.74 3bwoA1 LYS 239 HD3 0.08 -0.07 0.01 -0.04 1.68 1.67 3bwoA1 LYS 239 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.91 3bwoA1 LYS 239 HE3 0.03 0.08 -0.09 -0.04 2.99 2.96 3bwoA1 MET 240 H 0.04 0.44 -0.26 -0.55 8.47 8.14 3bwoA1 MET 240 HA 0.09 0.09 0.45 -0.75 4.52 4.40 3bwoA1 MET 240 HB2 0.04 0.11 0.14 -0.04 2.15 2.39 3bwoA1 MET 240 HB3 0.06 -0.09 -0.11 -0.04 2.03 1.86 3bwoA1 MET 240 HG2 -0.00 -0.00 -0.49 -0.04 2.63 2.10 3bwoA1 MET 240 HG3 0.02 0.20 -0.08 -0.04 2.56 2.65 3bwoA1 MET 240 HE3 0.03 -0.00 -0.16 -0.04 2.10 1.93 3bwoA1 VAL 241 H 0.03 0.65 -0.08 -0.55 8.24 8.29 3bwoA1 VAL 241 HA 0.12 -0.04 0.36 -0.75 4.13 3.82 3bwoA1 VAL 241 HB -0.04 0.18 0.15 -0.04 2.12 2.37 3bwoA1 VAL 241 HG13 -0.20 0.02 -0.05 -0.04 0.97 0.70 3bwoA1 VAL 241 HG23 -0.19 0.01 -0.05 -0.04 0.95 0.69 3bwoA1 GLU 242 H 0.07 0.51 -0.22 -0.55 8.60 8.42 3bwoA1 GLU 242 HA 0.09 -0.02 0.38 -0.75 4.29 3.98 3bwoA1 GLU 242 HB2 0.10 0.11 0.16 -0.04 2.09 2.43 3bwoA1 GLU 242 HB3 0.09 -0.02 -0.02 -0.04 1.99 1.99 3bwoA1 GLU 242 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 3bwoA1 GLU 242 HG3 0.08 0.18 0.11 -0.04 2.34 2.67 3bwoA1 TYR 243 H 0.17 0.59 -0.23 -0.55 8.29 8.27 3bwoA1 TYR 243 HA -0.14 -0.00 0.39 -0.75 4.56 4.06 3bwoA1 TYR 243 HB2 -0.13 0.04 0.16 -0.04 3.06 3.08 3bwoA1 TYR 243 HB3 -0.02 0.20 0.25 -0.04 2.98 3.36 3bwoA1 TYR 243 HD2 -0.48 0.00 -0.09 -0.04 7.15 6.54 3bwoA1 TYR 243 HE2 -0.06 -0.00 -0.09 -0.04 6.85 6.65 3bwoA1 ILE 244 H 0.15 0.52 -0.16 -0.55 8.25 8.21 3bwoA1 ILE 244 HA -0.18 0.00 0.39 -0.75 4.18 3.64 3bwoA1 ILE 244 HB 0.17 0.12 0.13 -0.04 1.89 2.28 3bwoA1 ILE 244 HG12 0.19 -0.04 -0.08 -0.04 1.49 1.52 3bwoA1 ILE 244 HG13 0.28 0.17 -0.01 -0.04 1.21 1.62 3bwoA1 ILE 244 HG23 -0.29 -0.05 -0.09 -0.04 0.93 0.46 3bwoA1 ILE 244 HD13 0.20 -0.05 -0.10 -0.04 0.88 0.89 3bwoA1 ILE 245 H -0.03 0.63 -0.09 -0.55 8.25 8.21 3bwoA1 ILE 245 HA -0.19 -0.13 0.47 -0.75 4.18 3.57 3bwoA1 ILE 245 HB 0.05 0.18 0.20 -0.04 1.89 2.27 3bwoA1 ILE 245 HG12 -0.16 -0.11 0.00 -0.04 1.49 1.18 3bwoA1 ILE 245 HG13 0.04 0.47 0.05 -0.04 1.21 1.73 3bwoA1 ILE 245 HG23 0.19 -0.01 -0.07 -0.04 0.93 0.99 3bwoA1 ILE 245 HD13 0.29 -0.02 -0.05 -0.04 0.88 1.05 3bwoA1 VAL 246 H -0.11 0.55 -0.04 -0.55 8.24 8.09 3bwoA1 VAL 246 HA -0.07 0.05 0.56 -0.75 4.13 3.91 3bwoA1 VAL 246 HB -0.17 0.09 0.10 -0.04 2.12 2.11 3bwoA1 VAL 246 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 3bwoA1 VAL 246 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 3bwoA1 ASN 247 H -0.32 0.46 -0.11 -0.55 8.53 8.01 3bwoA1 ASN 247 HA -0.23 0.05 0.54 -0.75 4.76 4.37 3bwoA1 ASN 247 HB2 -0.90 0.18 0.10 -0.04 2.88 2.23 3bwoA1 ASN 247 HB3 -0.35 -0.05 0.10 -0.04 2.79 2.45 3bwoA1 ASN 247 HD21 -0.06 -0.06 0.02 -0.04 7.03 6.90 3bwoA1 ASN 247 HD22 -0.20 0.06 0.11 -0.04 7.74 7.67 3bwoA1 SER 248 H -0.18 0.41 -0.01 -0.55 8.46 8.13 3bwoA1 SER 248 HA -0.08 0.09 0.45 -0.75 4.49 4.20 3bwoA1 SER 248 HB2 -0.08 -0.04 0.18 -0.04 3.95 3.97 3bwoA1 SER 248 HB3 -0.07 0.09 -0.07 -0.04 3.93 3.83 3bwoA1 ILE 249 H -0.14 0.34 0.11 -0.55 8.25 8.01 3bwoA1 ILE 249 HA -0.12 0.02 0.50 -0.75 4.18 3.82 3bwoA1 ILE 249 HB 0.05 0.08 0.09 -0.04 1.89 2.07 3bwoA1 ILE 249 HG12 -0.07 0.16 0.11 -0.04 1.49 1.65 3bwoA1 ILE 249 HG13 -0.05 -0.06 -0.21 -0.04 1.21 0.86 3bwoA1 ILE 249 HG23 -0.12 -0.03 0.09 -0.04 0.93 0.83 3bwoA1 ILE 249 HD13 -0.10 -0.03 -0.01 -0.04 0.88 0.70 3bwoA1 GLY 250 H -0.57 0.09 -0.31 -0.55 8.43 7.09 3bwoA1 GLY 250 HA2 -2.07 -0.11 0.22 -0.51 4.01 1.54 3bwoA1 GLY 250 HA3 -0.62 0.23 0.77 -0.51 4.01 3.88 3bwoA1 VAL 251 H -0.20 0.21 0.14 -0.55 8.24 7.84 3bwoA1 VAL 251 HA -0.07 0.18 0.84 -0.75 4.13 4.33 3bwoA1 VAL 251 HB 0.12 0.01 -0.06 -0.04 2.12 2.15 3bwoA1 VAL 251 HG13 0.06 0.02 -0.10 -0.04 0.97 0.92 3bwoA1 VAL 251 HG23 0.04 -0.04 -0.37 -0.04 0.95 0.53 3bwoA1 SER 252 H -0.00 0.16 0.12 -0.55 8.46 8.19 3bwoA1 SER 252 HA -0.01 0.09 0.42 -0.75 4.49 4.25 3bwoA1 SER 252 HB2 0.00 0.13 0.17 -0.04 3.95 4.21 3bwoA1 SER 252 HB3 0.02 0.03 0.19 -0.04 3.93 4.12 3bwoA1 LYS 253 H 0.00 0.28 0.25 -0.55 8.42 8.40 3bwoA1 LYS 253 HA 0.03 0.08 0.58 -0.75 4.32 4.26 3bwoA1 LYS 253 HB2 0.00 0.13 0.24 -0.04 1.87 2.21 3bwoA1 LYS 253 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 3bwoA1 LYS 253 HG2 0.03 0.07 0.04 -0.04 1.46 1.55 3bwoA1 LYS 253 HG3 0.04 -0.14 0.06 -0.04 1.46 1.38 3bwoA1 LYS 253 HD2 0.09 -0.04 0.04 -0.04 1.69 1.74 3bwoA1 LYS 253 HD3 0.04 0.04 0.10 -0.04 1.68 1.82 3bwoA1 LYS 253 HE2 0.06 0.31 -0.15 -0.04 2.99 3.17 3bwoA1 LYS 253 HE3 0.11 -0.14 -0.22 -0.04 2.99 2.70 3bwoA1 GLU 254 H -0.00 0.22 -0.02 -0.55 8.60 8.25 3bwoA1 GLU 254 HA -0.01 0.04 0.24 -0.75 4.29 3.80 3bwoA1 GLU 254 HB2 -0.01 0.04 -0.05 -0.04 2.09 2.03 3bwoA1 GLU 254 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 3bwoA1 GLU 254 HG2 -0.00 -0.10 -0.02 -0.04 2.34 2.18 3bwoA1 GLU 254 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.34 3bwoA1 SER 255 H 0.01 0.13 -0.70 -0.55 8.46 7.36 3bwoA1 SER 255 HA 0.01 0.05 0.43 -0.75 4.49 4.24 3bwoA1 SER 255 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 3bwoA1 SER 255 HB3 0.05 -0.02 -0.06 -0.04 3.93 3.86 3bwoA1 GLN 256 H 0.01 0.50 0.02 -0.55 8.47 8.45 3bwoA1 GLN 256 HA -0.04 -0.03 0.35 -0.75 4.36 3.89 3bwoA1 GLN 256 HB2 0.01 0.12 0.24 -0.04 2.15 2.48 3bwoA1 GLN 256 HB3 -0.01 -0.15 0.09 -0.04 2.02 1.91 3bwoA1 GLN 256 HG2 0.05 -0.09 0.03 -0.04 2.40 2.35 3bwoA1 GLN 256 HG3 0.05 0.42 0.05 -0.04 2.39 2.87 3bwoA1 GLN 256 HE21 0.18 0.60 0.23 -0.04 6.97 7.95 3bwoA1 GLN 256 HE22 0.09 0.22 -0.18 -0.04 7.69 7.79 3bwoA1 VAL 257 H -0.03 0.64 -0.17 -0.55 8.24 8.13 3bwoA1 VAL 257 HA -0.06 -0.03 0.34 -0.75 4.13 3.62 3bwoA1 VAL 257 HB -0.03 0.05 0.01 -0.04 2.12 2.12 3bwoA1 VAL 257 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 3bwoA1 VAL 257 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 3bwoA1 ARG 258 H -0.06 0.48 -0.25 -0.55 8.46 8.08 3bwoA1 ARG 258 HA -0.10 0.07 0.54 -0.75 4.34 4.10 3bwoA1 ARG 258 HB2 -0.04 0.03 0.11 -0.04 1.90 1.95 3bwoA1 ARG 258 HB3 -0.04 0.05 0.22 -0.04 1.80 1.99 3bwoA1 ARG 258 HG2 -0.06 -0.05 -0.16 -0.04 1.67 1.36 3bwoA1 ARG 258 HG3 -0.12 -0.02 -0.00 -0.04 1.67 1.49 3bwoA1 ARG 258 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.14 3bwoA1 ARG 258 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3bwoA1 THR 259 H -0.15 0.90 0.09 -0.55 8.28 8.57 3bwoA1 THR 259 HA -0.77 -0.02 0.40 -0.75 4.39 3.25 3bwoA1 THR 259 HB -0.27 0.08 0.09 -0.04 4.32 4.19 3bwoA1 THR 259 HG23 -0.82 -0.02 -0.17 -0.04 1.22 0.17 3bwoA1 ALA 260 H -0.22 0.59 -0.31 -0.55 8.40 7.92 3bwoA1 ALA 260 HA -0.26 -0.02 0.47 -0.75 4.34 3.78 3bwoA1 ALA 260 HB3 -0.14 0.04 -0.06 -0.04 1.41 1.21 3bwoA1 LYS 261 H -0.16 0.43 -0.14 -0.55 8.42 7.99 3bwoA1 LYS 261 HA -0.10 -0.01 0.43 -0.75 4.32 3.89 3bwoA1 LYS 261 HB2 -0.09 -0.01 0.18 -0.04 1.87 1.91 3bwoA1 LYS 261 HB3 -0.12 0.10 0.23 -0.04 1.79 1.95 3bwoA1 LYS 261 HG2 -0.06 0.10 -0.10 -0.04 1.46 1.36 3bwoA1 LYS 261 HG3 -0.07 -0.00 -0.15 -0.04 1.46 1.19 3bwoA1 LYS 261 HD2 -0.06 -0.12 0.15 -0.04 1.69 1.63 3bwoA1 LYS 261 HD3 -0.05 -0.08 0.05 -0.04 1.68 1.57 3bwoA1 LYS 261 HE2 -0.02 0.17 0.10 -0.04 2.99 3.20 3bwoA1 LYS 261 HE3 -0.03 -0.12 0.05 -0.04 2.99 2.85 3bwoA1 ILE 262 H -0.25 0.56 -0.07 -0.55 8.25 7.95 3bwoA1 ILE 262 HA -0.20 0.07 0.44 -0.75 4.18 3.74 3bwoA1 ILE 262 HB -0.36 0.06 0.12 -0.04 1.89 1.68 3bwoA1 ILE 262 HG12 -0.31 0.21 0.05 -0.04 1.49 1.41 3bwoA1 ILE 262 HG13 -0.60 -0.10 -0.05 -0.04 1.21 0.42 3bwoA1 ILE 262 HG23 -0.94 -0.02 -0.07 -0.04 0.93 -0.15 3bwoA1 ILE 262 HD13 -0.57 0.00 -0.01 -0.04 0.88 0.26 3bwoA1 LEU 263 H -0.31 0.68 -0.05 -0.55 8.37 8.14 3bwoA1 LEU 263 HA -0.16 -0.00 0.44 -0.75 4.35 3.88 3bwoA1 LEU 263 HB2 -0.28 0.08 0.10 -0.04 1.64 1.50 3bwoA1 LEU 263 HB3 -0.22 -0.03 -0.01 -0.04 1.64 1.34 3bwoA1 LEU 263 HG -0.59 0.21 0.08 -0.04 1.64 1.30 3bwoA1 LEU 263 HD13 -0.43 -0.03 -0.15 -0.04 0.93 0.27 3bwoA1 LEU 263 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 3bwoA1 ASN 264 H -0.13 0.49 -0.34 -0.55 8.53 8.00 3bwoA1 ASN 264 HA -0.07 0.02 0.58 -0.75 4.76 4.54 3bwoA1 ASN 264 HB2 -0.07 0.19 0.22 -0.04 2.88 3.17 3bwoA1 ASN 264 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.66 3bwoA1 ASN 264 HD21 -0.08 -0.09 -0.01 -0.04 7.03 6.82 3bwoA1 ASN 264 HD22 -0.08 0.01 -0.02 -0.04 7.74 7.61 3bwoA1 VAL 265 H -0.03 0.55 0.02 -0.55 8.24 8.23 3bwoA1 VAL 265 HA 0.02 -0.01 0.40 -0.75 4.13 3.78 3bwoA1 VAL 265 HB 0.13 0.08 0.20 -0.04 2.12 2.50 3bwoA1 VAL 265 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.92 3bwoA1 VAL 265 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 3bwoA1 LEU 266 H 0.05 0.65 -0.15 -0.55 8.37 8.38 3bwoA1 LEU 266 HA -0.03 -0.04 0.38 -0.75 4.35 3.91 3bwoA1 LEU 266 HB2 0.03 -0.02 0.09 -0.04 1.64 1.69 3bwoA1 LEU 266 HB3 -0.09 0.09 0.16 -0.04 1.64 1.77 3bwoA1 LEU 266 HG -0.25 0.07 -0.28 -0.04 1.64 1.13 3bwoA1 LEU 266 HD13 -0.72 -0.03 0.02 -0.04 0.93 0.16 3bwoA1 LEU 266 HD23 -0.35 -0.01 -0.05 -0.04 0.89 0.44 3bwoA1 LYS 267 H -0.05 0.44 -0.32 -0.55 8.42 7.95 3bwoA1 LYS 267 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 3bwoA1 LYS 267 HB2 -0.03 0.04 0.15 -0.04 1.87 1.99 3bwoA1 LYS 267 HB3 -0.02 0.14 0.22 -0.04 1.79 2.09 3bwoA1 LYS 267 HG2 0.02 -0.00 -0.25 -0.04 1.46 1.19 3bwoA1 LYS 267 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 3bwoA1 LYS 267 HD2 0.00 0.00 -0.09 -0.04 1.69 1.57 3bwoA1 LYS 267 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.48 3bwoA1 LYS 267 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 3bwoA1 LYS 267 HE3 -0.02 0.07 0.03 -0.04 2.99 3.02 3bwoA1 GLU 268 H -0.00 0.58 0.01 -0.55 8.60 8.65 3bwoA1 GLU 268 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 3bwoA1 GLU 268 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 3bwoA1 GLU 268 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 3bwoA1 GLU 268 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 3bwoA1 GLU 268 HG3 -0.01 0.14 0.07 -0.04 2.34 2.50 3bwoA1 THR 269 H 0.01 0.71 -0.12 -0.55 8.28 8.32 3bwoA1 THR 269 HA 0.02 -0.08 0.29 -0.75 4.39 3.86 3bwoA1 THR 269 HB -0.01 0.22 0.22 -0.04 4.32 4.71 3bwoA1 THR 269 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 3bwoA1 CYS 270 H 0.04 0.51 -0.55 -0.55 8.50 7.96 3bwoA1 CYS 270 HA 0.16 -0.12 0.31 -0.75 4.58 4.17 3bwoA1 CYS 270 HB2 0.13 0.29 0.18 -0.04 2.97 3.53 3bwoA1 CYS 270 HB3 0.26 -0.01 0.06 -0.04 2.97 3.25 3bwoA1 LYS 271 H 0.06 0.51 -0.21 -0.55 8.42 8.22 3bwoA1 LYS 271 HA 0.05 0.17 0.77 -0.75 4.32 4.57 3bwoA1 LYS 271 HB2 0.03 -0.06 0.15 -0.04 1.87 1.95 3bwoA1 LYS 271 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 3bwoA1 LYS 271 HG2 0.03 0.07 -0.10 -0.04 1.46 1.42 3bwoA1 LYS 271 HG3 0.02 -0.11 -0.03 -0.04 1.46 1.30 3bwoA1 LYS 271 HD2 0.03 0.26 0.20 -0.04 1.69 2.14 3bwoA1 LYS 271 HD3 0.02 -0.12 0.04 -0.04 1.68 1.58 3bwoA1 LYS 271 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 3bwoA1 LYS 271 HE3 0.03 0.03 0.03 -0.04 2.99 3.03 3bwoA1 SER 272 H 0.06 0.49 -0.22 -0.55 8.46 8.24 3bwoA1 SER 272 HA 0.03 0.01 0.53 -0.75 4.49 4.30 3bwoA1 SER 272 HB2 0.03 0.03 0.08 -0.04 3.95 4.04 3bwoA1 SER 272 HB3 0.05 0.09 0.08 -0.04 3.93 4.11 3bwoA1 GLU 273 H 0.03 0.02 0.22 -0.55 8.60 8.32 3bwoA1 GLU 273 HA 0.04 0.30 0.83 -0.75 4.29 4.71 3bwoA1 GLU 273 HB2 0.02 -0.08 0.03 -0.04 2.09 2.01 3bwoA1 GLU 273 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 3bwoA1 GLU 273 HG2 0.02 0.11 -0.03 -0.04 2.34 2.40 3bwoA1 GLU 273 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 3bwoA1 SER 274 H 0.03 -0.02 0.10 -0.55 8.46 8.02 3bwoA1 SER 274 HA 0.03 0.10 0.48 -0.75 4.49 4.35 3bwoA1 SER 274 HB2 0.02 0.10 0.16 -0.04 3.95 4.19 3bwoA1 SER 274 HB3 0.03 -0.04 0.15 -0.04 3.93 4.03 3bwoA1 GLU 275 H 0.04 0.17 0.19 -0.55 8.60 8.45 3bwoA1 GLU 275 HA 0.05 0.22 0.61 -0.75 4.29 4.42 3bwoA1 GLU 275 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 3bwoA1 GLU 275 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 3bwoA1 GLU 275 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 3bwoA1 GLU 275 HG3 0.02 0.09 -0.00 -0.04 2.34 2.40 3bwoA1 SER 276 H 0.07 -0.10 -0.25 -0.55 8.46 7.64 3bwoA1 SER 276 HA 0.33 0.23 0.72 -0.75 4.49 5.02 3bwoA1 SER 276 HB2 0.10 0.05 0.03 -0.04 3.95 4.09 3bwoA1 SER 276 HB3 0.12 0.02 -0.02 -0.04 3.93 4.01 3bwoA1 GLU 277 H 0.07 -0.13 -0.39 -0.55 8.60 7.61 3bwoA1 GLU 277 HA 0.04 0.18 0.59 -0.75 4.29 4.34 3bwoA1 GLU 277 HB2 0.04 -0.14 0.11 -0.04 2.09 2.06 3bwoA1 GLU 277 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 3bwoA1 GLU 277 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 3bwoA1 GLU 277 HG3 0.00 -0.06 0.02 -0.04 2.34 2.27 3bwoA1 ASN 278 H 0.07 0.46 -0.04 -0.55 8.53 8.48 3bwoA1 ASN 278 HA 0.06 0.16 0.38 -0.75 4.76 4.60 3bwoA1 ASN 278 HB2 0.09 0.23 0.04 -0.04 2.88 3.20 3bwoA1 ASN 278 HB3 0.10 -0.06 0.10 -0.04 2.79 2.89 3bwoA1 ASN 278 HD21 0.29 0.02 0.07 -0.04 7.03 7.37 3bwoA1 ASN 278 HD22 0.15 0.30 0.02 -0.04 7.74 8.17 3bwoA1 PHE 279 H 0.02 0.24 0.20 -0.55 8.34 8.24 3bwoA1 PHE 279 HA -0.63 0.10 0.26 -0.75 4.62 3.59 3bwoA1 PHE 279 HB2 -0.53 0.09 0.13 -0.04 3.15 2.80 3bwoA1 PHE 279 HB3 -0.60 -0.02 0.14 -0.04 3.06 2.54 3bwoA1 PHE 279 HD2 -1.59 -0.01 -0.07 -0.04 7.28 5.57 3bwoA1 PHE 279 HE2 -0.58 0.03 -0.03 -0.04 7.38 6.76 3bwoA1 PHE 279 HZ -0.87 0.20 0.14 -0.04 7.32 6.76 3bwoA1 PHE 280 H -0.15 0.19 -0.11 -0.55 8.34 7.72 3bwoA1 PHE 280 HA -0.36 0.03 0.31 -0.75 4.62 3.85 3bwoA1 PHE 280 HB2 0.13 0.08 0.01 -0.04 3.15 3.33 3bwoA1 PHE 280 HB3 0.10 0.01 -0.03 -0.04 3.06 3.10 3bwoA1 PHE 280 HD2 -0.37 0.04 -0.00 -0.04 7.28 6.91 3bwoA1 PHE 280 HE2 -0.09 0.05 -0.01 -0.04 7.38 7.29 3bwoA1 PHE 280 HZ 0.06 0.01 -0.01 -0.04 7.32 7.34 3bwoA1 LYS 281 H 0.14 0.19 -0.63 -0.55 8.42 7.56 3bwoA1 LYS 281 HA 0.09 0.07 0.46 -0.75 4.32 4.18 3bwoA1 LYS 281 HB2 0.16 -0.02 0.03 -0.04 1.87 2.01 3bwoA1 LYS 281 HB3 0.07 0.10 0.05 -0.04 1.79 1.96 3bwoA1 LYS 281 HG2 -0.02 0.01 0.00 -0.04 1.46 1.40 3bwoA1 LYS 281 HG3 0.03 0.04 -0.02 -0.04 1.46 1.46 3bwoA1 LYS 281 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 3bwoA1 LYS 281 HD3 -0.07 -0.06 0.09 -0.04 1.68 1.60 3bwoA1 LYS 281 HE2 -0.17 0.01 0.01 -0.04 2.99 2.80 3bwoA1 LYS 281 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.90 3bwoA1 TYR 282 H 0.02 0.59 -0.02 -0.55 8.29 8.33 3bwoA1 TYR 282 HA -0.10 0.05 0.49 -0.75 4.56 4.25 3bwoA1 TYR 282 HB2 -0.11 0.10 -0.07 -0.04 3.06 2.93 3bwoA1 TYR 282 HB3 -0.46 0.03 0.04 -0.04 2.98 2.54 3bwoA1 TYR 282 HD2 -0.21 0.03 -0.14 -0.04 7.15 6.80 3bwoA1 TYR 282 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.78 3bwoA1 GLY 283 H -0.31 0.79 -0.11 -0.55 8.43 8.26 3bwoA1 GLY 283 HA2 -0.03 0.01 0.44 -0.51 4.01 3.91 3bwoA1 GLY 283 HA3 -0.25 0.03 0.29 -0.51 4.01 3.58 3bwoA1 ARG 284 H 0.04 0.49 -0.08 -0.55 8.46 8.36 3bwoA1 ARG 284 HA 0.12 0.25 0.46 -0.75 4.34 4.41 3bwoA1 ARG 284 HB2 0.21 0.02 0.18 -0.04 1.90 2.27 3bwoA1 ARG 284 HB3 0.03 0.01 0.14 -0.04 1.80 1.94 3bwoA1 ARG 284 HG2 0.16 -0.10 -0.10 -0.04 1.67 1.59 3bwoA1 ARG 284 HG3 0.21 0.12 0.01 -0.04 1.67 1.97 3bwoA1 ARG 284 HD2 0.26 0.11 -0.04 -0.04 3.22 3.50 3bwoA1 ARG 284 HD3 -0.14 -0.06 -0.05 -0.04 3.22 2.93 3bwoA1 GLU 285 H -0.09 0.58 -0.18 -0.55 8.60 8.36 3bwoA1 GLU 285 HA -0.11 -0.01 0.45 -0.75 4.29 3.86 3bwoA1 GLU 285 HB2 -0.11 0.13 0.15 -0.04 2.09 2.22 3bwoA1 GLU 285 HB3 -0.21 0.10 0.09 -0.04 1.99 1.92 3bwoA1 GLU 285 HG2 -0.11 -0.03 0.00 -0.04 2.34 2.16 3bwoA1 GLU 285 HG3 -0.13 -0.07 -0.00 -0.04 2.34 2.10 3bwoA1 MET 286 H -0.23 0.45 -0.36 -0.55 8.47 7.79 3bwoA1 MET 286 HA -0.22 -0.05 0.54 -0.75 4.52 4.04 3bwoA1 MET 286 HB2 -0.49 0.04 0.17 -0.04 2.15 1.84 3bwoA1 MET 286 HB3 -0.18 0.22 0.27 -0.04 2.03 2.29 3bwoA1 MET 286 HG2 -0.19 -0.03 -0.14 -0.04 2.63 2.22 3bwoA1 MET 286 HG3 -0.20 -0.09 0.05 -0.04 2.56 2.27 3bwoA1 MET 286 HE3 0.06 -0.00 -0.02 -0.04 2.10 2.10 3bwoA1 MET 287 H -0.04 0.66 0.06 -0.55 8.47 8.60 3bwoA1 MET 287 HA 0.03 -0.01 0.35 -0.75 4.52 4.13 3bwoA1 MET 287 HB2 0.17 0.11 0.20 -0.04 2.15 2.58 3bwoA1 MET 287 HB3 0.34 0.07 0.11 -0.04 2.03 2.51 3bwoA1 MET 287 HG2 0.13 0.10 0.03 -0.04 2.63 2.85 3bwoA1 MET 287 HG3 0.27 0.09 0.02 -0.04 2.56 2.90 3bwoA1 MET 287 HE3 0.30 -0.03 -0.13 -0.04 2.10 2.20 3bwoA1 LYS 288 H -0.22 0.44 -0.42 -0.55 8.42 7.67 3bwoA1 LYS 288 HA -1.54 0.04 0.41 -0.75 4.32 2.47 3bwoA1 LYS 288 HB2 -0.38 0.19 0.11 -0.04 1.87 1.75 3bwoA1 LYS 288 HB3 -0.25 0.05 0.19 -0.04 1.79 1.74 3bwoA1 LYS 288 HG2 -0.21 -0.05 -0.13 -0.04 1.46 1.02 3bwoA1 LYS 288 HG3 -0.56 -0.02 -0.01 -0.04 1.46 0.83 3bwoA1 LYS 288 HD2 0.02 0.03 -0.04 -0.04 1.69 1.67 3bwoA1 LYS 288 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 3bwoA1 LYS 288 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.05 3bwoA1 LYS 288 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.96 3bwoA1 ASN 289 H -0.17 0.54 0.01 -0.55 8.53 8.36 3bwoA1 ASN 289 HA -0.05 -0.03 0.41 -0.75 4.76 4.33 3bwoA1 ASN 289 HB2 -0.09 0.06 0.20 -0.04 2.88 3.01 3bwoA1 ASN 289 HB3 -0.10 0.10 0.23 -0.04 2.79 2.98 3bwoA1 ASN 289 HD21 -0.02 -0.04 0.00 -0.04 7.03 6.93 3bwoA1 ASN 289 HD22 -0.05 0.03 0.04 -0.04 7.74 7.71 3bwoA1 ARG 290 H -0.12 0.62 -0.08 -0.55 8.46 8.32 3bwoA1 ARG 290 HA 0.03 -0.07 0.36 -0.75 4.34 3.90 3bwoA1 ARG 290 HB2 -0.24 0.16 0.09 -0.04 1.90 1.87 3bwoA1 ARG 290 HB3 -0.77 -0.04 -0.01 -0.04 1.80 0.95 3bwoA1 ARG 290 HG2 -0.61 -0.13 0.04 -0.04 1.67 0.93 3bwoA1 ARG 290 HG3 -0.30 0.16 0.08 -0.04 1.67 1.57 3bwoA1 ARG 290 HD2 -0.45 0.12 0.01 -0.04 3.22 2.86 3bwoA1 ARG 290 HD3 -1.33 -0.05 0.01 -0.04 3.22 1.80 3bwoA1 TRP 291 H 0.14 0.50 -0.35 -0.55 7.97 7.72 3bwoA1 TRP 291 HA 0.13 -0.01 0.44 -0.75 4.62 4.43 3bwoA1 TRP 291 HB2 -0.09 0.24 0.25 -0.04 3.23 3.58 3bwoA1 TRP 291 HB3 0.20 -0.07 0.02 -0.04 3.23 3.33 3bwoA1 TRP 291 HD1 0.09 0.21 0.05 -0.04 7.22 7.53 3bwoA1 TRP 291 HE1 0.09 0.56 -0.16 -0.04 10.20 10.65 3bwoA1 TRP 291 HE3 0.22 -0.06 0.05 -0.04 7.59 7.76 3bwoA1 TRP 291 HZ2 0.19 0.22 -0.02 -0.04 7.44 7.79 3bwoA1 TRP 291 HZ3 0.22 0.01 -0.00 -0.04 7.13 7.32 3bwoA1 TRP 291 HH2 0.32 -0.09 0.07 -0.04 7.19 7.45 3bwoA1 GLU 292 H 0.11 0.63 -0.07 -0.55 8.60 8.72 3bwoA1 GLU 292 HA 0.18 0.04 0.56 -0.75 4.29 4.31 3bwoA1 GLU 292 HB2 0.04 0.09 0.19 -0.04 2.09 2.37 3bwoA1 GLU 292 HB3 0.06 -0.08 0.05 -0.04 1.99 1.98 3bwoA1 GLU 292 HG2 0.10 -0.05 0.02 -0.04 2.34 2.37 3bwoA1 GLU 292 HG3 0.01 0.24 0.03 -0.04 2.34 2.58 3bwoA1 LYS 293 H 0.09 0.62 0.01 -0.55 8.42 8.59 3bwoA1 LYS 293 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 3bwoA1 LYS 293 HB2 0.17 0.12 0.10 -0.04 1.87 2.22 3bwoA1 LYS 293 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 3bwoA1 LYS 293 HG2 0.04 -0.06 0.03 -0.04 1.46 1.43 3bwoA1 LYS 293 HG3 0.07 0.23 0.04 -0.04 1.46 1.77 3bwoA1 LYS 293 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 3bwoA1 LYS 293 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 3bwoA1 LYS 293 HE2 0.15 0.01 -0.11 -0.04 2.99 2.99 3bwoA1 LYS 293 HE3 0.26 0.03 -0.04 -0.04 2.99 3.20 3bwoA1 LEU 294 H 0.11 0.47 -0.26 -0.55 8.37 8.15 3bwoA1 LEU 294 HA -0.06 -0.00 0.45 -0.75 4.35 3.98 3bwoA1 LEU 294 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 3bwoA1 LEU 294 HB3 -0.09 0.13 0.11 -0.04 1.64 1.75 3bwoA1 LEU 294 HG -0.06 0.00 -0.24 -0.04 1.64 1.30 3bwoA1 LEU 294 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 3bwoA1 LEU 294 HD23 -0.55 -0.00 -0.07 -0.04 0.89 0.22 3bwoA1 ARG 295 H 0.16 0.50 -0.24 -0.55 8.46 8.33 3bwoA1 ARG 295 HA 0.17 0.00 0.44 -0.75 4.34 4.19 3bwoA1 ARG 295 HB2 0.23 0.22 0.37 -0.04 1.90 2.68 3bwoA1 ARG 295 HB3 0.14 -0.05 0.04 -0.04 1.80 1.89 3bwoA1 ARG 295 HG2 0.21 -0.06 0.04 -0.04 1.67 1.81 3bwoA1 ARG 295 HG3 0.20 -0.05 0.07 -0.04 1.67 1.85 3bwoA1 ARG 295 HD2 0.52 0.01 0.06 -0.04 3.22 3.78 3bwoA1 ARG 295 HD3 0.51 -0.01 0.00 -0.04 3.22 3.68 3bwoA1 GLU 296 H 0.06 0.54 -0.13 -0.55 8.60 8.53 3bwoA1 GLU 296 HA 0.04 0.00 0.43 -0.75 4.29 4.01 3bwoA1 GLU 296 HB2 0.01 0.14 0.20 -0.04 2.09 2.39 3bwoA1 GLU 296 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.89 3bwoA1 GLU 296 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 3bwoA1 GLU 296 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 3bwoA1 VAL 297 H -0.01 0.48 -0.06 -0.55 8.24 8.09 3bwoA1 VAL 297 HA -0.03 -0.02 0.31 -0.75 4.13 3.63 3bwoA1 VAL 297 HB -0.10 0.11 0.16 -0.04 2.12 2.25 3bwoA1 VAL 297 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.67 3bwoA1 VAL 297 HG23 -0.12 0.04 0.08 -0.04 0.95 0.91 3bwoA1 VAL 298 H 0.02 0.54 -0.28 -0.55 8.24 7.97 3bwoA1 VAL 298 HA 0.10 -0.06 0.27 -0.75 4.13 3.70 3bwoA1 VAL 298 HB 0.09 0.11 0.08 -0.04 2.12 2.35 3bwoA1 VAL 298 HG13 0.12 -0.05 -0.26 -0.04 0.97 0.75 3bwoA1 VAL 298 HG23 0.04 0.04 -0.05 -0.04 0.95 0.93 3bwoA1 LYS 299 H 0.05 0.50 -0.15 -0.55 8.42 8.27 3bwoA1 LYS 299 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 3bwoA1 LYS 299 HB2 0.05 0.06 0.19 -0.04 1.87 2.13 3bwoA1 LYS 299 HB3 0.03 0.05 0.22 -0.04 1.79 2.05 3bwoA1 LYS 299 HG2 0.02 0.02 -0.20 -0.04 1.46 1.26 3bwoA1 LYS 299 HG3 0.03 -0.04 0.08 -0.04 1.46 1.50 3bwoA1 LYS 299 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 3bwoA1 LYS 299 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3bwoA1 LYS 299 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 3bwoA1 LYS 299 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 3bwoA1 GLU 300 H 0.01 0.43 -0.07 -0.55 8.60 8.43 3bwoA1 GLU 300 HA -0.00 0.04 0.58 -0.75 4.29 4.15 3bwoA1 GLU 300 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.10 3bwoA1 GLU 300 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.94 3bwoA1 GLU 300 HG2 -0.00 0.28 0.09 -0.04 2.34 2.67 3bwoA1 GLU 300 HG3 -0.02 -0.01 -0.10 -0.04 2.34 2.17 3bwoA1 SER 301 H 0.01 0.32 -0.59 -0.55 8.46 7.65 3bwoA1 SER 301 HA -0.05 0.04 0.77 -0.75 4.49 4.49 3bwoA1 SER 301 HB2 0.05 0.34 0.20 -0.04 3.95 4.50 3bwoA1 SER 301 HB3 -0.11 -0.39 0.18 -0.04 3.93 3.57 3bwoA1 ASP 302 H -0.14 0.08 0.22 -0.55 8.40 8.02 3bwoA1 ASP 302 HA -0.07 0.36 1.01 -0.75 4.63 5.18 3bwoA1 ASP 302 HB2 -0.10 -0.06 0.06 -0.04 2.71 2.57 3bwoA1 ASP 302 HB3 -0.06 0.02 0.11 -0.04 2.70 2.73 3bwoA1 ALA 303 H -0.33 -0.00 0.08 -0.55 8.40 7.60 3bwoA1 ALA 303 HA -0.16 0.28 1.20 -0.75 4.34 4.91 3bwoA1 ALA 303 HB3 -0.41 -0.03 0.05 -0.04 1.41 0.98 3bwoA1 PHE 304 H -0.37 0.00 0.13 -0.55 8.34 7.55 3bwoA1 PHE 304 HA -0.08 0.23 0.65 -0.75 4.62 4.67 3bwoA1 PHE 304 HB2 -0.04 0.05 0.09 -0.04 3.15 3.21 3bwoA1 PHE 304 HB3 -0.04 0.03 0.07 -0.04 3.06 3.07 3bwoA1 PHE 304 HD2 -0.08 0.10 -0.03 -0.04 7.28 7.23 3bwoA1 PHE 304 HE2 -0.10 0.15 -0.03 -0.04 7.38 7.36 3bwoA1 PHE 304 HZ -0.10 -0.01 -0.09 -0.04 7.32 7.08 3bwoA1 THR 305 H 0.09 0.58 0.37 -0.55 8.28 8.76 3bwoA1 THR 305 HA 0.07 0.23 0.89 -0.75 4.39 4.82 3bwoA1 THR 305 HB 0.04 0.02 -0.03 -0.04 4.32 4.32 3bwoA1 THR 305 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.97 3bwoA1 LEU 306 H 0.10 0.28 0.16 -0.55 8.37 8.36 3bwoA1 LEU 306 HA 0.19 0.25 0.95 -0.75 4.35 4.99 3bwoA1 LEU 306 HB2 0.17 -0.07 -0.10 -0.04 1.64 1.60 3bwoA1 LEU 306 HB3 0.25 0.09 -0.00 -0.04 1.64 1.94 3bwoA1 LEU 306 HG 0.61 0.04 0.01 -0.04 1.64 2.26 3bwoA1 LEU 306 HD13 0.12 0.01 -0.11 -0.04 0.93 0.92 3bwoA1 LEU 306 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 3bwoA1 PRO 307 HA 0.02 -0.01 0.40 -0.51 4.44 4.34 3bwoA1 PRO 307 HB2 -0.31 0.06 0.02 -0.04 2.28 2.01 3bwoA1 PRO 307 HB3 -0.05 -0.01 0.13 -0.04 2.02 2.04 3bwoA1 PRO 307 HG2 0.49 -0.01 0.18 -0.04 2.03 2.64 3bwoA1 PRO 307 HG3 0.45 -0.01 0.12 -0.04 2.03 2.56 3bwoA1 PRO 307 HD2 0.47 0.04 0.22 -0.04 3.68 4.38 3bwoA1 PRO 307 HD3 0.32 0.47 0.35 -0.04 3.65 4.75 3bwoA1 LYS 308 H -0.20 0.12 0.20 -0.55 8.42 7.99 3bwoA1 LYS 308 HA -0.19 0.19 0.94 -0.75 4.32 4.50 3bwoA1 LYS 308 HB2 -0.07 -0.06 0.14 -0.04 1.87 1.84 3bwoA1 LYS 308 HB3 -0.05 0.00 -0.01 -0.04 1.79 1.69 3bwoA1 LYS 308 HG2 -0.01 0.08 -0.01 -0.04 1.46 1.48 3bwoA1 LYS 308 HG3 -0.02 0.03 -0.10 -0.04 1.46 1.33 3bwoA1 LYS 308 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3bwoA1 LYS 308 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 3bwoA1 LYS 308 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3bwoA1 LYS 308 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 3bwoA1 TYR 309 H -0.11 0.21 0.14 -0.55 8.29 7.98 3bwoA1 TYR 309 HA -0.04 0.20 1.04 -0.75 4.56 5.01 3bwoA1 TYR 309 HB2 -0.20 -0.02 0.19 -0.04 3.06 2.99 3bwoA1 TYR 309 HB3 -0.13 0.04 0.11 -0.04 2.98 2.96 3bwoA1 TYR 309 HD2 -0.24 -0.02 0.03 -0.04 7.15 6.89 3bwoA1 TYR 309 HE2 -0.31 -0.03 -0.14 -0.04 6.85 6.33 3bwoA1 PRO 310 HA 0.03 0.02 0.49 -0.51 4.44 4.47 3bwoA1 PRO 310 HB2 0.04 0.12 0.03 -0.04 2.28 2.43 3bwoA1 PRO 310 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3bwoA1 PRO 310 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 3bwoA1 PRO 310 HG3 0.05 0.01 0.08 -0.04 2.03 2.14 3bwoA1 PRO 310 HD2 0.14 0.07 0.29 -0.04 3.68 4.14 3bwoA1 PRO 310 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 3bwoA1 GLU 311 H 0.02 0.05 0.16 -0.55 8.60 8.29 3bwoA1 GLU 311 HA -0.01 0.18 0.54 -0.75 4.29 4.25 3bwoA1 GLU 311 HB2 0.02 -0.00 0.02 -0.04 2.09 2.08 3bwoA1 GLU 311 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 3bwoA1 GLU 311 HG2 0.03 0.01 -0.33 -0.04 2.34 2.01 3bwoA1 GLU 311 HG3 0.00 -0.07 -0.35 -0.04 2.34 1.89 3bwoA1 ALA 312 H 0.01 0.66 0.23 -0.55 8.40 8.76 3bwoA1 ALA 312 HA 0.08 0.07 0.64 -0.75 4.34 4.37 3bwoA1 ALA 312 HB3 0.05 0.03 -0.11 -0.04 1.41 1.34 3bwoA1 PHE 313 H 0.21 0.15 0.11 -0.55 8.34 8.25 3bwoA1 PHE 313 HA 0.03 0.16 0.80 -0.75 4.62 4.86 3bwoA1 PHE 313 HB2 0.02 -0.04 -0.00 -0.04 3.15 3.09 3bwoA1 PHE 313 HB3 0.02 -0.01 0.08 -0.04 3.06 3.11 3bwoA1 PHE 313 HD2 0.02 -0.06 -0.34 -0.04 7.28 6.86 3bwoA1 PHE 313 HE2 0.02 0.04 -0.19 -0.04 7.38 7.20 3bwoA1 PHE 313 HZ 0.01 0.04 -0.09 -0.04 7.32 7.24 3bwoA1 CYS 314 H -0.46 0.79 0.35 -0.55 8.50 8.63 3bwoA1 CYS 314 HA -0.09 0.16 0.61 -0.75 4.58 4.52 3bwoA1 CYS 314 HB2 -0.04 0.11 0.09 -0.04 2.97 3.09 3bwoA1 CYS 314 HB3 -0.07 -0.01 0.21 -0.04 2.97 3.06 3bwoA1 ASN 315 H -0.02 0.74 0.21 -0.55 8.53 8.91 3bwoA1 ASN 315 HA 0.09 0.06 0.42 -0.75 4.76 4.57 3bwoA1 ASN 315 HB2 0.03 0.11 0.09 -0.04 2.88 3.07 3bwoA1 ASN 315 HB3 0.06 -0.01 0.07 -0.04 2.79 2.87 3bwoA1 ASN 315 HD21 0.12 0.14 0.13 -0.04 7.03 7.38 3bwoA1 ASN 315 HD22 0.07 0.12 -0.06 -0.04 7.74 7.82 3bwoA1 TYR 316 H -0.05 -0.06 -0.16 -0.55 8.29 7.47 3bwoA1 TYR 316 HA -0.15 0.25 0.59 -0.75 4.56 4.50 3bwoA1 TYR 316 HB2 -0.31 0.14 0.17 -0.04 3.06 3.02 3bwoA1 TYR 316 HB3 -0.52 -0.18 0.16 -0.04 2.98 2.40 3bwoA1 TYR 316 HD2 -1.04 0.07 0.02 -0.04 7.15 6.16 3bwoA1 TYR 316 HE2 -0.12 0.01 -0.08 -0.04 6.85 6.62 3bwoA1 PHE 317 H -0.04 -0.02 -0.03 -0.55 8.34 7.69 3bwoA1 PHE 317 HA -0.17 0.21 0.68 -0.75 4.62 4.59 3bwoA1 PHE 317 HB2 -0.07 -0.06 0.08 -0.04 3.15 3.06 3bwoA1 PHE 317 HB3 -0.05 0.01 0.07 -0.04 3.06 3.05 3bwoA1 PHE 317 HD2 0.02 0.05 -0.00 -0.04 7.28 7.30 3bwoA1 PHE 317 HE2 0.17 0.09 -0.13 -0.04 7.38 7.46 3bwoA1 PHE 317 HZ 0.20 -0.02 -0.35 -0.04 7.32 7.10 3bwoA1 GLY 318 H -0.17 0.25 -0.37 -0.55 8.43 7.60 3bwoA1 GLY 318 HA2 -0.15 0.03 0.26 -0.51 4.01 3.64 3bwoA1 GLY 318 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 3bwoA1 LYS 319 H -0.25 -0.01 -0.38 -0.55 8.42 7.23 3bwoA1 LYS 319 HA -0.02 0.23 0.91 -0.75 4.32 4.68 3bwoA1 LYS 319 HB2 -0.06 -0.06 -0.14 -0.04 1.87 1.57 3bwoA1 LYS 319 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 3bwoA1 LYS 319 HG2 0.00 0.03 -0.13 -0.04 1.46 1.32 3bwoA1 LYS 319 HG3 -0.01 0.28 -0.21 -0.04 1.46 1.47 3bwoA1 LYS 319 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.46 3bwoA1 LYS 319 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 3bwoA1 LYS 319 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3bwoA1 LYS 319 HE3 -0.04 0.07 -0.01 -0.04 2.99 2.97 3bwoA1 SER 320 H 0.04 0.21 0.09 -0.55 8.46 8.26 3bwoA1 SER 320 HA 0.04 0.17 0.83 -0.75 4.49 4.78 3bwoA1 SER 320 HB2 0.28 -0.00 -0.05 -0.04 3.95 4.14 3bwoA1 SER 320 HB3 0.11 -0.01 0.14 -0.04 3.93 4.12 3bwoA1 LEU 321 H -0.02 0.57 0.30 -0.55 8.37 8.67 3bwoA1 LEU 321 HA -0.00 0.14 0.79 -0.75 4.35 4.52 3bwoA1 LEU 321 HB2 -0.01 -0.08 0.15 -0.04 1.64 1.66 3bwoA1 LEU 321 HB3 -0.02 0.01 -0.20 -0.04 1.64 1.39 3bwoA1 LEU 321 HG 0.01 0.21 -0.11 -0.04 1.64 1.71 3bwoA1 LEU 321 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3bwoA1 LEU 321 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 3bwoA1 GLU 322 H -0.07 0.08 0.13 -0.55 8.60 8.19 3bwoA1 GLU 322 HA -0.15 0.16 0.55 -0.75 4.29 4.09 3bwoA1 GLU 322 HB2 -0.45 -0.01 -0.01 -0.04 2.09 1.58 3bwoA1 GLU 322 HB3 -0.39 0.08 0.08 -0.04 1.99 1.73 3bwoA1 GLU 322 HG2 -0.03 -0.12 -0.02 -0.04 2.34 2.13 3bwoA1 GLU 322 HG3 0.03 -0.01 0.02 -0.04 2.34 2.35 3bwoA1 SER 323 H -0.40 0.22 0.17 -0.55 8.46 7.90 3bwoA1 SER 323 HA -0.37 0.23 0.94 -0.75 4.49 4.54 3bwoA1 SER 323 HB2 -0.28 0.09 0.13 -0.04 3.95 3.85 3bwoA1 SER 323 HB3 -0.18 -0.07 0.10 -0.04 3.93 3.75 3bwoA1 TYR 324 H -0.22 0.40 0.08 -0.55 8.29 7.99 3bwoA1 TYR 324 HA -1.00 0.15 0.90 -0.75 4.56 3.86 3bwoA1 TYR 324 HB2 0.03 0.00 0.13 -0.04 3.06 3.18 3bwoA1 TYR 324 HB3 0.05 0.12 0.01 -0.04 2.98 3.11 3bwoA1 TYR 324 HD2 -0.16 0.07 -0.07 -0.04 7.15 6.95 3bwoA1 TYR 324 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.70 3bwoA1 PRO 325 HA -0.09 -0.02 0.39 -0.51 4.44 4.20 3bwoA1 PRO 325 HB2 0.27 0.25 0.07 -0.04 2.28 2.83 3bwoA1 PRO 325 HB3 -0.07 -0.12 0.10 -0.04 2.02 1.90 3bwoA1 PRO 325 HG2 -0.90 0.08 0.08 -0.04 2.03 1.24 3bwoA1 PRO 325 HG3 -0.62 0.04 0.03 -0.04 2.03 1.44 3bwoA1 PRO 325 HD2 -1.14 0.09 0.17 -0.04 3.68 2.75 3bwoA1 PRO 325 HD3 -1.02 0.40 -0.16 -0.04 3.65 2.83 3bwoA1 ALA 326 H -0.39 0.07 0.14 -0.55 8.40 7.67 3bwoA1 ALA 326 HA -0.02 0.20 0.43 -0.75 4.34 4.20 3bwoA1 ALA 326 HB3 -0.64 -0.02 0.05 -0.04 1.41 0.76 3bwoA1 PHE 327 H 0.08 0.15 -0.27 -0.55 8.34 7.74 3bwoA1 PHE 327 HA 0.03 0.10 0.81 -0.75 4.62 4.81 3bwoA1 PHE 327 HB2 -0.02 0.07 -0.04 -0.04 3.15 3.12 3bwoA1 PHE 327 HB3 0.10 0.02 -0.18 -0.04 3.06 2.96 3bwoA1 PHE 327 HD2 -0.15 0.06 -0.29 -0.04 7.28 6.85 3bwoA1 PHE 327 HE2 0.03 0.01 -0.22 -0.04 7.38 7.17 3bwoA1 PHE 327 HZ 0.11 -0.09 -0.09 -0.04 7.32 7.20 3bwoA1 ALA 328 H 0.24 0.77 0.22 -0.55 8.40 9.09 3bwoA1 ALA 328 HA 0.47 0.19 0.79 -0.75 4.34 5.04 3bwoA1 ALA 328 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 3bwoA1 TRP 329 H 0.61 0.28 0.03 -0.55 7.97 8.35 3bwoA1 TRP 329 HA 0.12 0.08 0.68 -0.75 4.62 4.76 3bwoA1 TRP 329 HB2 0.18 0.03 -0.06 -0.04 3.23 3.34 3bwoA1 TRP 329 HB3 0.20 0.06 0.24 -0.04 3.23 3.69 3bwoA1 TRP 329 HD1 0.11 0.04 -0.00 -0.04 7.22 7.33 3bwoA1 TRP 329 HE1 -0.25 0.00 -0.04 -0.04 10.20 9.87 3bwoA1 TRP 329 HE3 0.05 0.07 -0.16 -0.04 7.59 7.50 3bwoA1 TRP 329 HZ2 -0.27 -0.03 -0.03 -0.04 7.44 7.08 3bwoA1 TRP 329 HZ3 -0.02 -0.03 -0.25 -0.04 7.13 6.78 3bwoA1 TRP 329 HH2 -0.06 -0.06 -0.02 -0.04 7.19 7.01 3bwoA1 LEU 330 H -0.01 0.44 0.27 -0.55 8.37 8.53 3bwoA1 LEU 330 HA -0.04 0.27 0.75 -0.75 4.35 4.58 3bwoA1 LEU 330 HB2 -0.06 0.00 -0.01 -0.04 1.64 1.54 3bwoA1 LEU 330 HB3 -0.16 -0.13 0.04 -0.04 1.64 1.35 3bwoA1 LEU 330 HG -0.26 0.05 -0.09 -0.04 1.64 1.30 3bwoA1 LEU 330 HD13 -0.13 0.04 -0.04 -0.04 0.93 0.76 3bwoA1 LEU 330 HD23 -0.47 -0.02 -0.11 -0.04 0.89 0.25 3bwoA1 GLY 331 H -0.12 0.57 0.43 -0.55 8.43 8.76 3bwoA1 GLY 331 HA2 -0.64 0.28 1.08 -0.51 4.01 4.21 3bwoA1 GLY 331 HA3 -0.61 -0.00 0.33 -0.51 4.01 3.22 3bwoA1 THR 332 H -0.31 0.42 0.31 -0.55 8.28 8.14 3bwoA1 THR 332 HA 0.01 0.27 0.92 -0.75 4.39 4.84 3bwoA1 THR 332 HB 0.09 0.01 -0.14 -0.04 4.32 4.24 3bwoA1 THR 332 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.12 3bwoA1 LYS 333 H -0.08 0.54 0.25 -0.55 8.42 8.58 3bwoA1 LYS 333 HA -0.05 0.06 0.57 -0.75 4.32 4.15 3bwoA1 LYS 333 HB2 -0.06 -0.02 0.17 -0.04 1.87 1.91 3bwoA1 LYS 333 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.78 3bwoA1 LYS 333 HG2 -0.02 -0.08 -0.00 -0.04 1.46 1.32 3bwoA1 LYS 333 HG3 -0.04 0.23 0.06 -0.04 1.46 1.67 3bwoA1 LYS 333 HD2 -0.06 0.09 0.10 -0.04 1.69 1.78 3bwoA1 LYS 333 HD3 -0.03 -0.09 0.03 -0.04 1.68 1.54 3bwoA1 LYS 333 HE2 -0.01 0.13 -0.26 -0.04 2.99 2.80 3bwoA1 LYS 333 HE3 -0.02 0.06 -0.11 -0.04 2.99 2.87 3bwoA1 GLU 334 H -0.08 -0.03 -0.08 -0.55 8.60 7.87 3bwoA1 GLU 334 HA -0.04 0.10 0.34 -0.75 4.29 3.94 3bwoA1 GLU 334 HB2 -0.05 -0.08 -0.11 -0.04 2.09 1.81 3bwoA1 GLU 334 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 3bwoA1 GLU 334 HG2 -0.11 -0.09 0.11 -0.04 2.34 2.21 3bwoA1 GLU 334 HG3 -0.10 0.03 -0.02 -0.04 2.34 2.21 3bwoA1 GLU 335 H -0.03 0.14 0.00 -0.55 8.60 8.17 3bwoA1 GLU 335 HA -0.02 0.24 0.85 -0.75 4.29 4.61 3bwoA1 GLU 335 HB2 -0.01 -0.03 0.19 -0.04 2.09 2.20 3bwoA1 GLU 335 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 3bwoA1 GLU 335 HG2 -0.01 0.00 -0.12 -0.04 2.34 2.16 3bwoA1 GLU 335 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 3bwoA1 THR 336 H -0.02 0.26 -0.21 -0.55 8.28 7.76 3bwoA1 THR 336 HA -0.00 0.24 0.90 -0.75 4.39 4.77 3bwoA1 THR 336 HB 0.01 -0.05 -0.07 -0.04 4.32 4.16 3bwoA1 THR 336 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 3bwoA1 ASP 337 H 0.01 0.21 0.05 -0.55 8.40 8.12 3bwoA1 ASP 337 HA 0.00 0.19 0.80 -0.75 4.63 4.87 3bwoA1 ASP 337 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 3bwoA1 ASP 337 HB3 0.01 -0.05 0.28 -0.04 2.70 2.90 3bwoA1 LEU 338 H -0.02 0.70 -0.02 -0.55 8.37 8.50 3bwoA1 LEU 338 HA 0.03 0.02 0.19 -0.75 4.35 3.84 3bwoA1 LEU 338 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.59 3bwoA1 LEU 338 HB3 -0.06 0.02 -0.21 -0.04 1.64 1.34 3bwoA1 LEU 338 HG -0.06 -0.05 -0.37 -0.04 1.64 1.12 3bwoA1 LEU 338 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.87 3bwoA1 LEU 338 HD23 -0.15 0.01 -0.34 -0.04 0.89 0.36 3bwoA1 VAL 339 H -0.01 0.15 -0.22 -0.55 8.24 7.61 3bwoA1 VAL 339 HA -0.01 0.13 0.35 -0.75 4.13 3.84 3bwoA1 VAL 339 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 3bwoA1 VAL 339 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 3bwoA1 VAL 339 HG23 -0.00 -0.01 -0.00 -0.04 0.95 0.90 3bwoA1 SER 340 H 0.01 0.23 -0.32 -0.55 8.46 7.84 3bwoA1 SER 340 HA 0.01 0.08 0.48 -0.75 4.49 4.31 3bwoA1 SER 340 HB2 0.02 0.12 0.23 -0.04 3.95 4.27 3bwoA1 SER 340 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 3bwoA1 GLU 341 H 0.04 0.43 0.03 -0.55 8.60 8.55 3bwoA1 GLU 341 HA 0.08 0.04 0.39 -0.75 4.29 4.04 3bwoA1 GLU 341 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 3bwoA1 GLU 341 HB3 0.12 0.07 -0.09 -0.04 1.99 2.05 3bwoA1 GLU 341 HG2 0.04 -0.08 0.00 -0.04 2.34 2.26 3bwoA1 GLU 341 HG3 0.05 0.04 -0.05 -0.04 2.34 2.35 3bwoA1 LEU 342 H 0.05 0.47 -0.34 -0.55 8.37 8.01 3bwoA1 LEU 342 HA 0.09 0.07 0.35 -0.75 4.35 4.11 3bwoA1 LEU 342 HB2 0.01 0.33 0.13 -0.04 1.64 2.08 3bwoA1 LEU 342 HB3 0.01 0.13 -0.04 -0.04 1.64 1.70 3bwoA1 LEU 342 HG 0.02 -0.00 -0.13 -0.04 1.64 1.49 3bwoA1 LEU 342 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 3bwoA1 LEU 342 HD23 -0.06 -0.03 -0.21 -0.04 0.89 0.55 3bwoA1 ARG 343 H 0.04 0.35 -0.22 -0.55 8.46 8.07 3bwoA1 ARG 343 HA 0.02 0.03 0.39 -0.75 4.34 4.03 3bwoA1 ARG 343 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 3bwoA1 ARG 343 HB3 0.00 -0.08 -0.01 -0.04 1.80 1.67 3bwoA1 ARG 343 HG2 -0.00 -0.07 -0.01 -0.04 1.67 1.55 3bwoA1 ARG 343 HG3 0.00 0.19 0.17 -0.04 1.67 1.99 3bwoA1 ARG 343 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 3bwoA1 ARG 343 HD3 -0.00 -0.08 0.04 -0.04 3.22 3.13 3bwoA1 ARG 344 H 0.05 0.37 -0.35 -0.55 8.46 7.99 3bwoA1 ARG 344 HA -0.03 -0.00 0.42 -0.75 4.34 3.97 3bwoA1 ARG 344 HB2 0.05 0.25 0.19 -0.04 1.90 2.35 3bwoA1 ARG 344 HB3 -0.15 -0.03 -0.01 -0.04 1.80 1.57 3bwoA1 ARG 344 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 3bwoA1 ARG 344 HG3 0.00 0.04 -0.04 -0.04 1.67 1.64 3bwoA1 ARG 344 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3bwoA1 ARG 344 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3bwoA1 HIS 345 H 0.17 0.34 -0.51 -0.55 8.41 7.87 3bwoA1 HIS 345 HA 0.02 0.15 0.81 -0.75 4.63 4.85 3bwoA1 HIS 345 HB2 0.03 0.08 0.07 -0.04 3.26 3.39 3bwoA1 HIS 345 HB3 0.02 -0.01 0.17 -0.04 3.20 3.34 3bwoA1 HIS 345 HD2 0.01 0.04 0.07 -0.04 6.97 7.04 3bwoA1 HIS 345 HE1 0.02 -0.16 -0.02 -0.04 7.75 7.55 3bwoA1 LYS 346 H 0.03 0.45 -0.50 -0.55 8.42 7.85 3bwoA1 LYS 346 HA 0.01 0.03 0.27 -0.75 4.32 3.88 3bwoA1 LYS 346 HB2 0.05 0.29 0.01 -0.04 1.87 2.18 3bwoA1 LYS 346 HB3 0.00 -0.15 0.08 -0.04 1.79 1.67 3bwoA1 LYS 346 HG2 -0.00 -0.05 -0.07 -0.04 1.46 1.30 3bwoA1 LYS 346 HG3 0.01 0.01 -0.32 -0.04 1.46 1.13 3bwoA1 LYS 346 HD2 0.04 0.31 -0.09 -0.04 1.69 1.91 3bwoA1 LYS 346 HD3 0.01 -0.11 -0.33 -0.04 1.68 1.21 3bwoA1 LYS 346 HE2 0.01 -0.12 0.02 -0.04 2.99 2.86 3bwoA1 LYS 346 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 3bwoA1 VAL 347 H 0.06 0.40 -0.02 -0.55 8.24 8.13 3bwoA1 VAL 347 HA 0.02 0.23 1.03 -0.75 4.13 4.65 3bwoA1 VAL 347 HB 0.08 0.12 0.02 -0.04 2.12 2.30 3bwoA1 VAL 347 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.68 3bwoA1 VAL 347 HG23 0.15 0.04 -0.17 -0.04 0.95 0.92 3bwoA1 MET 348 H -0.05 0.76 0.30 -0.55 8.47 8.93 3bwoA1 MET 348 HA -0.03 0.14 0.76 -0.75 4.52 4.63 3bwoA1 MET 348 HB2 -0.09 -0.29 0.18 -0.04 2.15 1.90 3bwoA1 MET 348 HB3 -0.05 -0.00 0.06 -0.04 2.03 2.00 3bwoA1 MET 348 HG2 -0.04 0.05 -0.21 -0.04 2.63 2.38 3bwoA1 MET 348 HG3 -0.07 -0.03 -0.17 -0.04 2.56 2.24 3bwoA1 MET 348 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.95 3bwoA1 SER 349 H -0.03 0.29 0.21 -0.55 8.46 8.37 3bwoA1 SER 349 HA -0.06 0.22 0.38 -0.75 4.49 4.28 3bwoA1 SER 349 HB2 -0.04 0.05 -0.14 -0.04 3.95 3.78 3bwoA1 SER 349 HB3 -0.09 0.10 -0.35 -0.04 3.93 3.55 3bwoA1 ARG 350 H 0.01 0.67 0.33 -0.55 8.46 8.92 3bwoA1 ARG 350 HA 0.01 0.08 0.84 -0.75 4.34 4.51 3bwoA1 ARG 350 HB2 0.01 0.22 0.19 -0.04 1.90 2.27 3bwoA1 ARG 350 HB3 0.03 -0.05 0.23 -0.04 1.80 1.98 3bwoA1 ARG 350 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.52 3bwoA1 ARG 350 HG3 0.04 0.03 -0.24 -0.04 1.67 1.46 3bwoA1 ARG 350 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3bwoA1 ARG 350 HD3 0.01 -0.04 0.09 -0.04 3.22 3.24 3bwoA1 ALA 351 H 0.02 0.20 0.21 -0.55 8.40 8.29 3bwoA1 ALA 351 HA 0.01 0.10 0.49 -0.75 4.34 4.19 3bwoA1 ALA 351 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3bwoA1 GLY 352 H 0.01 0.71 0.33 -0.55 8.43 8.93 3bwoA1 GLY 352 HA2 0.39 0.05 0.26 -0.51 4.01 4.20 3bwoA1 GLY 352 HA3 0.09 0.15 0.22 -0.51 4.01 3.97 3bwoA1 GLU 353 H 0.06 0.10 -0.49 -0.55 8.60 7.72 3bwoA1 GLU 353 HA 0.07 0.23 0.15 -0.75 4.29 3.98 3bwoA1 GLU 353 HB2 0.05 -0.06 -0.04 -0.04 2.09 1.99 3bwoA1 GLU 353 HB3 0.06 0.07 -0.10 -0.04 1.99 1.97 3bwoA1 GLU 353 HG2 0.06 0.16 0.02 -0.04 2.34 2.54 3bwoA1 GLU 353 HG3 0.05 -0.16 -0.22 -0.04 2.34 1.97 3bwoA1 ARG 354 H 0.07 0.60 -0.33 -0.55 8.46 8.24 3bwoA1 ARG 354 HA 0.07 0.13 0.53 -0.75 4.34 4.32 3bwoA1 ARG 354 HB2 0.04 0.22 0.10 -0.04 1.90 2.21 3bwoA1 ARG 354 HB3 0.02 -0.07 0.04 -0.04 1.80 1.74 3bwoA1 ARG 354 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 3bwoA1 ARG 354 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.59 3bwoA1 ARG 354 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3bwoA1 ARG 354 HD3 0.02 -0.07 0.07 -0.04 3.22 3.20 3bwoA1 CYS 355 H 0.07 0.45 -0.41 -0.55 8.50 8.06 3bwoA1 CYS 355 HA 0.03 0.17 0.81 -0.75 4.58 4.83 3bwoA1 CYS 355 HB2 0.06 0.06 0.11 -0.04 2.97 3.16 3bwoA1 CYS 355 HB3 -0.21 0.06 0.27 -0.04 2.97 3.05 3bwoA1 GLY 356 H 0.01 0.32 -0.40 -0.55 8.43 7.82 3bwoA1 GLY 356 HA2 0.06 0.08 0.32 -0.51 4.01 3.96 3bwoA1 GLY 356 HA3 -0.51 0.01 0.60 -0.51 4.01 3.60 3bwoA1 SER 357 H 0.03 0.28 -0.07 -0.55 8.46 8.15 3bwoA1 SER 357 HA 0.04 0.20 0.70 -0.75 4.49 4.68 3bwoA1 SER 357 HB2 0.26 0.01 -0.10 -0.04 3.95 4.08 3bwoA1 SER 357 HB3 0.24 -0.07 -0.08 -0.04 3.93 3.98 3bwoA1 ASP 358 H 0.09 0.16 0.10 -0.55 8.40 8.20 3bwoA1 ASP 358 HA 0.06 0.26 0.87 -0.75 4.63 5.07 3bwoA1 ASP 358 HB2 0.06 -0.02 0.16 -0.04 2.71 2.86 3bwoA1 ASP 358 HB3 0.06 0.13 -0.03 -0.04 2.70 2.82 3bwoA1 LYS 359 H 0.04 0.26 0.17 -0.55 8.42 8.33 3bwoA1 LYS 359 HA 0.02 -0.01 0.46 -0.75 4.32 4.04 3bwoA1 LYS 359 HB2 0.01 0.14 0.11 -0.04 1.87 2.09 3bwoA1 LYS 359 HB3 0.01 -0.10 0.27 -0.04 1.79 1.92 3bwoA1 LYS 359 HG2 0.02 -0.05 0.08 -0.04 1.46 1.48 3bwoA1 LYS 359 HG3 0.03 0.04 0.12 -0.04 1.46 1.61 3bwoA1 LYS 359 HD2 0.01 0.04 0.01 -0.04 1.69 1.72 3bwoA1 LYS 359 HD3 0.02 -0.05 0.06 -0.04 1.68 1.66 3bwoA1 LYS 359 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 3bwoA1 LYS 359 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 3bwoA1 LYS 360 H 0.05 0.01 -0.55 -0.55 8.42 7.38 3bwoA1 LYS 360 HA -0.07 0.11 0.65 -0.75 4.32 4.25 3bwoA1 LYS 360 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 3bwoA1 LYS 360 HB3 -0.16 0.17 0.24 -0.04 1.79 2.01 3bwoA1 LYS 360 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 3bwoA1 LYS 360 HG3 0.01 -0.19 0.03 -0.04 1.46 1.28 3bwoA1 LYS 360 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 3bwoA1 LYS 360 HD3 -0.03 0.35 0.11 -0.04 1.68 2.06 3bwoA1 LYS 360 HE2 0.00 0.09 0.05 -0.04 2.99 3.09 3bwoA1 LYS 360 HE3 0.00 -0.08 0.06 -0.04 2.99 2.93 3bwoA1 HIS 361 H -0.01 0.32 -0.09 -0.55 8.41 8.08 3bwoA1 HIS 361 HA -0.43 0.47 1.20 -0.75 4.63 5.12 3bwoA1 HIS 361 HB2 -0.49 -0.14 0.10 -0.04 3.26 2.69 3bwoA1 HIS 361 HB3 -1.87 0.07 0.04 -0.04 3.20 1.40 3bwoA1 HIS 361 HD2 -1.31 0.11 -0.26 -0.04 6.97 5.47 3bwoA1 HIS 361 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.66 3bwoA1 VAL 362 H -0.49 0.83 0.36 -0.55 8.24 8.39 3bwoA1 VAL 362 HA -0.07 0.05 0.71 -0.75 4.13 4.07 3bwoA1 VAL 362 HB -0.05 -0.03 -0.17 -0.04 2.12 1.83 3bwoA1 VAL 362 HG13 -0.06 -0.03 -0.44 -0.04 0.97 0.40 3bwoA1 VAL 362 HG23 -0.14 0.04 -0.20 -0.04 0.95 0.61 3bwoA1 ARG 363 H 0.07 0.38 0.24 -0.55 8.46 8.60 3bwoA1 ARG 363 HA 0.33 0.30 1.00 -0.75 4.34 5.22 3bwoA1 ARG 363 HB2 0.35 -0.03 -0.05 -0.04 1.90 2.12 3bwoA1 ARG 363 HB3 0.06 -0.09 0.20 -0.04 1.80 1.92 3bwoA1 ARG 363 HG2 0.05 0.06 -0.31 -0.04 1.67 1.43 3bwoA1 ARG 363 HG3 0.03 0.05 -0.12 -0.04 1.67 1.60 3bwoA1 ARG 363 HD2 -1.62 -0.02 -0.11 -0.04 3.22 1.43 3bwoA1 ARG 363 HD3 -0.35 -0.06 -0.08 -0.04 3.22 2.68 3bwoA1 VAL 364 H 0.14 0.71 0.30 -0.55 8.24 8.84 3bwoA1 VAL 364 HA -0.04 0.32 1.16 -0.75 4.13 4.82 3bwoA1 VAL 364 HB -0.26 -0.03 -0.04 -0.04 2.12 1.76 3bwoA1 VAL 364 HG13 -0.05 -0.02 0.07 -0.04 0.97 0.93 3bwoA1 VAL 364 HG23 -0.63 0.00 -0.15 -0.04 0.95 0.13 3bwoA1 SER 365 H 0.03 0.43 0.24 -0.55 8.46 8.61 3bwoA1 SER 365 HA -0.07 0.05 0.52 -0.75 4.49 4.23 3bwoA1 SER 365 HB2 0.12 0.06 -0.03 -0.04 3.95 4.06 3bwoA1 SER 365 HB3 -0.03 -0.01 0.15 -0.04 3.93 3.99 3bwoA1 MET 366 H -0.24 0.83 0.41 -0.55 8.47 8.92 3bwoA1 MET 366 HA -0.11 0.15 0.80 -0.75 4.52 4.60 3bwoA1 MET 366 HB2 -0.05 0.12 -0.06 -0.04 2.15 2.11 3bwoA1 MET 366 HB3 -0.23 -0.03 0.07 -0.04 2.03 1.79 3bwoA1 MET 366 HG2 -0.08 -0.08 -0.39 -0.04 2.63 2.04 3bwoA1 MET 366 HG3 -0.13 0.17 -0.38 -0.04 2.56 2.17 3bwoA1 MET 366 HE3 -1.16 0.03 -0.18 -0.04 2.10 0.75 3bwoA1 LEU 367 H -0.15 0.03 -0.06 -0.55 8.37 7.65 3bwoA1 LEU 367 HA -0.15 0.31 0.85 -0.75 4.35 4.61 3bwoA1 LEU 367 HB2 -0.07 -0.02 -0.04 -0.04 1.64 1.46 3bwoA1 LEU 367 HB3 -0.03 -0.17 0.18 -0.04 1.64 1.58 3bwoA1 LEU 367 HG -0.09 0.06 -0.03 -0.04 1.64 1.54 3bwoA1 LEU 367 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.06 3bwoA1 LEU 367 HD23 0.06 0.05 -0.08 -0.04 0.89 0.88 3bwoA1 SER 368 H -0.05 0.14 -0.42 -0.55 8.46 7.59 3bwoA1 SER 368 HA 0.04 0.11 0.54 -0.75 4.49 4.42 3bwoA1 SER 368 HB2 0.07 -0.13 0.15 -0.04 3.95 4.00 3bwoA1 SER 368 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 3bwoA1 ARG 369 H 0.07 0.10 0.12 -0.55 8.46 8.19 3bwoA1 ARG 369 HA 0.03 0.17 0.45 -0.75 4.34 4.23 3bwoA1 ARG 369 HB2 0.08 0.04 0.14 -0.04 1.90 2.11 3bwoA1 ARG 369 HB3 0.08 -0.15 -0.01 -0.04 1.80 1.67 3bwoA1 ARG 369 HG2 0.05 -0.07 0.09 -0.04 1.67 1.71 3bwoA1 ARG 369 HG3 0.05 0.13 0.02 -0.04 1.67 1.83 3bwoA1 ARG 369 HD2 0.06 -0.01 0.03 -0.04 3.22 3.27 3bwoA1 ARG 369 HD3 0.05 0.04 0.03 -0.04 3.22 3.31 3bwoA1 GLU 370 H 0.04 0.19 0.16 -0.55 8.60 8.45 3bwoA1 GLU 370 HA 0.09 0.16 0.35 -0.75 4.29 4.13 3bwoA1 GLU 370 HB2 0.05 -0.07 0.20 -0.04 2.09 2.22 3bwoA1 GLU 370 HB3 0.06 0.06 -0.03 -0.04 1.99 2.04 3bwoA1 GLU 370 HG2 0.02 0.04 0.13 -0.04 2.34 2.48 3bwoA1 GLU 370 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 3bwoA1 ASP 371 H 0.06 0.10 -0.06 -0.55 8.40 7.95 3bwoA1 ASP 371 HA 0.03 0.09 0.40 -0.75 4.63 4.39 3bwoA1 ASP 371 HB2 -0.04 0.08 -0.02 -0.04 2.71 2.70 3bwoA1 ASP 371 HB3 -0.00 0.05 0.09 -0.04 2.70 2.79 3bwoA1 VAL 372 H 0.11 0.02 -0.29 -0.55 8.24 7.53 3bwoA1 VAL 372 HA 0.21 0.08 0.35 -0.75 4.13 4.02 3bwoA1 VAL 372 HB 0.14 0.07 0.06 -0.04 2.12 2.35 3bwoA1 VAL 372 HG13 0.13 0.03 -0.05 -0.04 0.97 1.04 3bwoA1 VAL 372 HG23 0.20 -0.02 0.05 -0.04 0.95 1.14 3bwoA1 PHE 373 H 0.23 0.50 -0.26 -0.55 8.34 8.26 3bwoA1 PHE 373 HA 0.10 0.03 0.35 -0.75 4.62 4.34 3bwoA1 PHE 373 HB2 0.00 -0.01 -0.08 -0.04 3.15 3.02 3bwoA1 PHE 373 HB3 0.01 0.13 0.14 -0.04 3.06 3.29 3bwoA1 PHE 373 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 3bwoA1 PHE 373 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 3bwoA1 PHE 373 HZ -0.10 0.21 0.02 -0.04 7.32 7.41 3bwoA1 ASN 374 H 0.12 0.55 0.02 -0.55 8.53 8.68 3bwoA1 ASN 374 HA -0.22 0.02 0.41 -0.75 4.76 4.22 3bwoA1 ASN 374 HB2 0.00 0.07 0.16 -0.04 2.88 3.07 3bwoA1 ASN 374 HB3 -0.04 -0.02 0.00 -0.04 2.79 2.69 3bwoA1 ASN 374 HD21 0.07 -0.05 -0.08 -0.04 7.03 6.94 3bwoA1 ASN 374 HD22 0.04 -0.08 -0.13 -0.04 7.74 7.54 3bwoA1 VAL 375 H 0.01 0.59 -0.15 -0.55 8.24 8.14 3bwoA1 VAL 375 HA -0.03 -0.02 0.43 -0.75 4.13 3.76 3bwoA1 VAL 375 HB 0.13 0.11 0.13 -0.04 2.12 2.45 3bwoA1 VAL 375 HG13 0.13 0.00 -0.07 -0.04 0.97 0.99 3bwoA1 VAL 375 HG23 -0.06 0.03 0.03 -0.04 0.95 0.91 3bwoA1 PHE 376 H 0.09 0.46 -0.25 -0.55 8.34 8.09 3bwoA1 PHE 376 HA -0.08 0.03 0.40 -0.75 4.62 4.22 3bwoA1 PHE 376 HB2 -0.07 -0.07 0.08 -0.04 3.15 3.05 3bwoA1 PHE 376 HB3 -0.20 0.20 0.21 -0.04 3.06 3.23 3bwoA1 PHE 376 HD2 -0.25 0.02 -0.03 -0.04 7.28 6.98 3bwoA1 PHE 376 HE2 -0.18 -0.01 -0.10 -0.04 7.38 7.06 3bwoA1 PHE 376 HZ -0.21 -0.01 -0.09 -0.04 7.32 6.96 3bwoA1 LEU 377 H -0.37 0.42 -0.17 -0.55 8.37 7.70 3bwoA1 LEU 377 HA -0.76 0.03 0.39 -0.75 4.35 3.25 3bwoA1 LEU 377 HB2 -0.34 0.11 0.16 -0.04 1.64 1.53 3bwoA1 LEU 377 HB3 -0.30 -0.03 -0.01 -0.04 1.64 1.25 3bwoA1 LEU 377 HG -1.02 0.12 -0.05 -0.04 1.64 0.65 3bwoA1 LEU 377 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.53 3bwoA1 LEU 377 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.33 3bwoA1 GLU 378 H -0.20 0.52 -0.08 -0.55 8.60 8.29 3bwoA1 GLU 378 HA -0.12 -0.01 0.43 -0.75 4.29 3.84 3bwoA1 GLU 378 HB2 -0.09 0.07 0.16 -0.04 2.09 2.19 3bwoA1 GLU 378 HB3 -0.07 0.11 0.15 -0.04 1.99 2.14 3bwoA1 GLU 378 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.21 3bwoA1 GLU 378 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 3bwoA1 ARG 379 H -0.12 0.57 -0.07 -0.55 8.46 8.30 3bwoA1 ARG 379 HA -0.05 0.02 0.40 -0.75 4.34 3.96 3bwoA1 ARG 379 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 3bwoA1 ARG 379 HB3 0.00 -0.01 0.04 -0.04 1.80 1.80 3bwoA1 ARG 379 HG2 0.03 -0.10 0.06 -0.04 1.67 1.62 3bwoA1 ARG 379 HG3 0.01 0.25 0.13 -0.04 1.67 2.02 3bwoA1 ARG 379 HD2 0.10 -0.08 -0.03 -0.04 3.22 3.16 3bwoA1 ARG 379 HD3 0.10 0.21 0.08 -0.04 3.22 3.57 3bwoA1 LEU 380 H -0.36 0.39 -0.44 -0.55 8.37 7.41 3bwoA1 LEU 380 HA -0.21 -0.02 0.29 -0.75 4.35 3.66 3bwoA1 LEU 380 HB2 -0.99 0.29 0.14 -0.04 1.64 1.04 3bwoA1 LEU 380 HB3 -0.50 0.04 0.09 -0.04 1.64 1.24 3bwoA1 LEU 380 HG -0.75 -0.04 -0.07 -0.04 1.64 0.74 3bwoA1 LEU 380 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.46 3bwoA1 LEU 380 HD23 -0.54 -0.02 -0.03 -0.04 0.89 0.25 3bwoA1 ALA 381 H -0.18 0.48 -0.07 -0.55 8.40 8.08 3bwoA1 ALA 381 HA -0.02 0.07 0.58 -0.75 4.34 4.22 3bwoA1 ALA 381 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.38 3bwoA1 ASN 382 H -0.09 0.33 -0.42 -0.55 8.53 7.82 3bwoA1 ASN 382 HA -0.04 0.09 0.74 -0.75 4.76 4.80 3bwoA1 ASN 382 HB2 -0.04 0.09 0.19 -0.04 2.88 3.08 3bwoA1 ASN 382 HB3 -0.01 -0.11 0.17 -0.04 2.79 2.80 3bwoA1 ASN 382 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.87 3bwoA1 ASN 382 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.61 3bwoA1 MET 383 H -0.05 0.39 -0.23 -0.55 8.47 8.03 3bwoA1 MET 383 HA -0.01 -0.00 0.52 -0.75 4.52 4.27 3bwoA1 MET 383 HB2 -0.44 -0.20 0.03 -0.04 2.15 1.50 3bwoA1 MET 383 HB3 -0.49 0.25 -0.18 -0.04 2.03 1.58 3bwoA1 MET 383 HG2 -0.09 0.21 -0.19 -0.04 2.63 2.51 3bwoA1 MET 383 HG3 0.02 -0.09 -0.19 -0.04 2.56 2.25 3bwoA1 MET 383 HE3 0.09 -0.04 -0.20 -0.04 2.10 1.92 3bwoA1 LYS 384 H 0.03 0.10 0.03 -0.55 8.42 8.04 3bwoA1 LYS 384 HA -0.10 0.21 0.60 -0.75 4.32 4.27 3bwoA1 LYS 384 HB2 -0.04 0.09 -0.17 -0.04 1.87 1.71 3bwoA1 LYS 384 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 3bwoA1 LYS 384 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 3bwoA1 LYS 384 HG3 -0.08 0.02 0.05 -0.04 1.46 1.41 3bwoA1 LYS 384 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 3bwoA1 LYS 384 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.58 3bwoA1 LYS 384 HE2 -0.06 0.01 0.01 -0.04 2.99 2.90 3bwoA1 LYS 384 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92