============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 11 1.000 -2.860 18.376 119.316 -99.200 -91.000 PHE 17 1.000 0.031 15.139 106.636 -99.200 -91.000 TYR 23 0.840 -5.305 23.924 117.225 -99.200 -91.000 TYR 37 0.840 7.275 32.098 115.476 -99.200 -91.000 HIS 49 0.900 -1.573 23.033 122.398 -99.200 -91.000 TRP 54 1.040 13.863 27.469 113.638 -99.200 -91.000 TRP6 54 1.020 13.749 26.074 111.739 -99.200 -91.000 TYR 65 0.840 14.905 30.062 109.036 -99.200 -91.000 HIS 71 0.900 2.249 24.336 107.717 -99.200 -91.000 TRP 72 1.040 6.473 22.739 111.412 -99.200 -91.000 TRP6 72 1.020 8.756 23.076 111.911 -99.200 -91.000 HIS 75 0.900 -0.799 21.275 110.332 -99.200 -91.000 PHE 77 1.000 3.440 19.537 115.831 -99.200 -91.000 TYR 99 0.840 9.960 30.248 129.306 -99.200 -91.000 TYR 108 0.840 -0.937 29.843 140.894 -99.200 -91.000 TYR 111 0.840 3.834 28.748 127.251 -99.200 -91.000 HIS 125 0.900 18.226 27.007 106.200 -99.200 -91.000 TYR 150 0.840 28.686 24.510 107.790 -99.200 -91.000 HIS 156 0.900 27.118 18.535 114.091 -99.200 -91.000 PHE 169 1.000 11.839 14.245 106.483 -99.200 -91.000 PHE 180 1.000 28.989 22.538 98.110 -99.200 -91.000 TYR 182 0.840 30.318 12.339 99.792 -99.200 -91.000 TYR 189 0.840 21.502 7.044 105.209 -99.200 -91.000 PHE 197 1.000 11.886 9.090 104.429 -99.200 -91.000 TRP 198 1.040 19.636 12.297 103.098 -99.200 -91.000 TRP6 198 1.020 21.633 11.445 102.209 -99.200 -91.000 TYR 203 0.840 15.581 19.372 89.892 -99.200 -91.000 HIS 206 0.900 21.885 26.542 103.184 -99.200 -91.000 PHE 207 1.000 19.387 31.329 98.201 -99.200 -91.000 TYR 216 0.840 13.794 20.999 102.304 -99.200 -91.000 TRP 223 1.040 10.075 13.297 111.541 -99.200 -91.000 TRP6 223 1.020 10.613 11.099 110.885 -99.200 -91.000 PHE 224 1.000 9.188 17.982 113.796 -99.200 -91.000 PHE 226 1.000 4.488 7.663 112.304 -99.200 -91.000 PHE 238 1.000 7.767 11.189 106.723 -99.200 -91.000 TYR 239 0.840 7.393 4.513 109.237 -99.200 -91.000 TRP 251 1.040 10.744 15.089 98.101 -99.200 -91.000 TRP6 251 1.020 11.775 16.038 99.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fx5A1 ALA 1 HA -0.01 -0.23 -0.41 -0.75 4.34 2.93 2fx5A1 ALA 1 HB3 -0.01 -0.06 -0.10 -0.04 1.41 1.20 2fx5A1 PRO 2 HA -0.01 -0.04 0.25 -0.51 4.44 4.13 2fx5A1 PRO 2 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 2fx5A1 PRO 2 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 2fx5A1 PRO 2 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.02 2fx5A1 PRO 2 HG3 -0.01 0.23 0.13 -0.04 2.03 2.35 2fx5A1 PRO 2 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.85 2fx5A1 PRO 2 HD3 -0.00 0.07 0.30 -0.04 3.65 3.97 2fx5A1 LEU 3 H -0.01 0.16 0.14 -0.55 8.37 8.11 2fx5A1 LEU 3 HA -0.01 0.10 0.57 -0.75 4.35 4.25 2fx5A1 LEU 3 HB2 -0.01 0.17 -0.04 -0.04 1.64 1.72 2fx5A1 LEU 3 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2fx5A1 LEU 3 HG -0.01 -0.08 -0.04 -0.04 1.64 1.48 2fx5A1 LEU 3 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2fx5A1 LEU 3 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2fx5A1 PRO 4 HA -0.01 0.03 0.45 -0.51 4.44 4.40 2fx5A1 PRO 4 HB2 -0.01 0.09 -0.16 -0.04 2.28 2.16 2fx5A1 PRO 4 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2fx5A1 PRO 4 HG2 -0.01 -0.00 -0.02 -0.04 2.03 1.95 2fx5A1 PRO 4 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 2fx5A1 PRO 4 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 2fx5A1 PRO 4 HD3 -0.01 0.17 0.13 -0.04 3.65 3.90 2fx5A1 ASP 5 H -0.01 0.13 0.14 -0.55 8.40 8.10 2fx5A1 ASP 5 HA -0.01 -0.03 0.48 -0.75 4.63 4.31 2fx5A1 ASP 5 HB2 -0.02 0.10 0.09 -0.04 2.71 2.85 2fx5A1 ASP 5 HB3 -0.02 -0.05 0.19 -0.04 2.70 2.78 2fx5A1 THR 6 H -0.01 0.07 0.02 -0.55 8.28 7.81 2fx5A1 THR 6 HA -0.02 0.21 0.86 -0.75 4.39 4.69 2fx5A1 THR 6 HB -0.02 0.03 0.06 -0.04 4.32 4.36 2fx5A1 THR 6 HG23 -0.01 0.03 -0.24 -0.04 1.22 0.96 2fx5A1 PRO 7 HA -0.02 0.07 0.50 -0.51 4.44 4.48 2fx5A1 PRO 7 HB2 -0.03 0.15 0.05 -0.04 2.28 2.41 2fx5A1 PRO 7 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 2fx5A1 PRO 7 HG2 -0.02 0.02 0.01 -0.04 2.03 1.99 2fx5A1 PRO 7 HG3 -0.02 -0.01 -0.01 -0.04 2.03 1.95 2fx5A1 PRO 7 HD2 -0.02 0.16 0.00 -0.04 3.68 3.79 2fx5A1 PRO 7 HD3 -0.02 -0.00 -0.36 -0.04 3.65 3.23 2fx5A1 GLY 8 H -0.08 0.06 0.12 -0.55 8.43 7.98 2fx5A1 GLY 8 HA2 -0.08 0.10 0.75 -0.51 4.01 4.27 2fx5A1 GLY 8 HA3 -0.13 0.21 0.46 -0.51 4.01 4.04 2fx5A1 ALA 9 H -0.15 0.43 -0.20 -0.55 8.40 7.93 2fx5A1 ALA 9 HA -0.09 0.00 0.38 -0.75 4.34 3.87 2fx5A1 ALA 9 HB3 -0.13 -0.02 -0.01 -0.04 1.41 1.21 2fx5A1 PRO 10 HA -0.05 0.08 0.53 -0.51 4.44 4.49 2fx5A1 PRO 10 HB2 0.01 0.08 -0.03 -0.04 2.28 2.30 2fx5A1 PRO 10 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 2fx5A1 PRO 10 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 2fx5A1 PRO 10 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 2fx5A1 PRO 10 HD2 -0.07 0.06 0.20 -0.04 3.68 3.83 2fx5A1 PRO 10 HD3 -0.06 0.14 0.18 -0.04 3.65 3.88 2fx5A1 PHE 11 H 0.18 0.09 0.18 -0.55 8.34 8.24 2fx5A1 PHE 11 HA 0.04 0.12 0.50 -0.75 4.62 4.53 2fx5A1 PHE 11 HB2 0.00 -0.07 0.17 -0.04 3.15 3.21 2fx5A1 PHE 11 HB3 0.05 0.13 0.07 -0.04 3.06 3.26 2fx5A1 PHE 11 HD2 0.07 -0.01 0.10 -0.04 7.28 7.40 2fx5A1 PHE 11 HE2 -0.11 0.05 0.07 -0.04 7.38 7.34 2fx5A1 PHE 11 HZ -0.28 -0.03 -0.19 -0.04 7.32 6.77 2fx5A1 PRO 12 HA 0.04 -0.05 0.51 -0.51 4.44 4.43 2fx5A1 PRO 12 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 2fx5A1 PRO 12 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.03 2fx5A1 PRO 12 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 2fx5A1 PRO 12 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2fx5A1 PRO 12 HD2 0.37 0.14 0.20 -0.04 3.68 4.36 2fx5A1 PRO 12 HD3 0.12 0.21 0.25 -0.04 3.65 4.19 2fx5A1 ALA 13 H 0.05 0.03 0.17 -0.55 8.40 8.10 2fx5A1 ALA 13 HA 0.12 0.08 0.47 -0.75 4.34 4.26 2fx5A1 ALA 13 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 2fx5A1 VAL 14 H 0.11 0.19 0.17 -0.55 8.24 8.16 2fx5A1 VAL 14 HA 0.01 0.16 0.71 -0.75 4.13 4.26 2fx5A1 VAL 14 HB 0.08 0.02 0.03 -0.04 2.12 2.21 2fx5A1 VAL 14 HG13 -0.01 0.06 -0.16 -0.04 0.97 0.82 2fx5A1 VAL 14 HG23 0.27 -0.03 -0.16 -0.04 0.95 1.00 2fx5A1 ALA 15 H -0.03 0.20 0.08 -0.55 8.40 8.11 2fx5A1 ALA 15 HA -0.09 0.20 0.80 -0.75 4.34 4.50 2fx5A1 ALA 15 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 2fx5A1 ASN 16 H -0.11 0.27 -0.21 -0.55 8.53 7.93 2fx5A1 ASN 16 HA -0.28 0.10 0.68 -0.75 4.76 4.51 2fx5A1 ASN 16 HB2 0.02 0.03 -0.03 -0.04 2.88 2.85 2fx5A1 ASN 16 HB3 0.01 -0.14 -0.11 -0.04 2.79 2.51 2fx5A1 ASN 16 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 2fx5A1 ASN 16 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.64 2fx5A1 PHE 17 H -0.26 0.16 0.09 -0.55 8.34 7.78 2fx5A1 PHE 17 HA 0.22 0.20 0.27 -0.75 4.62 4.55 2fx5A1 PHE 17 HB2 0.12 -0.05 0.03 -0.04 3.15 3.20 2fx5A1 PHE 17 HB3 0.16 0.06 0.07 -0.04 3.06 3.30 2fx5A1 PHE 17 HD2 0.11 0.04 -0.09 -0.04 7.28 7.30 2fx5A1 PHE 17 HE2 0.09 0.04 -0.07 -0.04 7.38 7.40 2fx5A1 PHE 17 HZ 0.09 -0.01 -0.43 -0.04 7.32 6.92 2fx5A1 ASP 18 H 0.16 -0.03 -0.24 -0.55 8.40 7.74 2fx5A1 ASP 18 HA 0.11 0.26 0.65 -0.75 4.63 4.90 2fx5A1 ASP 18 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 2fx5A1 ASP 18 HB3 0.11 -0.12 -0.01 -0.04 2.70 2.64 2fx5A1 ARG 19 H 0.24 0.15 -0.41 -0.55 8.46 7.89 2fx5A1 ARG 19 HA 0.17 0.07 0.60 -0.75 4.34 4.43 2fx5A1 ARG 19 HB2 0.11 0.14 -0.06 -0.04 1.90 2.05 2fx5A1 ARG 19 HB3 0.09 0.01 0.04 -0.04 1.80 1.89 2fx5A1 ARG 19 HG2 0.07 -0.13 -0.12 -0.04 1.67 1.44 2fx5A1 ARG 19 HG3 0.05 0.01 -0.06 -0.04 1.67 1.63 2fx5A1 ARG 19 HD2 0.10 0.07 -0.50 -0.04 3.22 2.85 2fx5A1 ARG 19 HD3 0.05 -0.04 -0.18 -0.04 3.22 3.01 2fx5A1 SER 20 H 0.14 0.00 0.09 -0.55 8.46 8.15 2fx5A1 SER 20 HA 0.13 0.09 0.32 -0.75 4.49 4.28 2fx5A1 SER 20 HB2 0.02 0.24 0.10 -0.04 3.95 4.27 2fx5A1 SER 20 HB3 0.10 -0.05 0.10 -0.04 3.93 4.04 2fx5A1 GLY 21 H -0.23 0.06 0.02 -0.55 8.43 7.74 2fx5A1 GLY 21 HA2 -0.41 0.07 0.55 -0.51 4.01 3.70 2fx5A1 GLY 21 HA3 -0.63 0.14 0.06 -0.51 4.01 3.06 2fx5A1 PRO 22 HA -0.16 0.04 0.42 -0.51 4.44 4.23 2fx5A1 PRO 22 HB2 -0.42 -0.03 0.10 -0.04 2.28 1.90 2fx5A1 PRO 22 HB3 -0.20 -0.04 0.10 -0.04 2.02 1.83 2fx5A1 PRO 22 HG2 -0.85 0.08 0.04 -0.04 2.03 1.26 2fx5A1 PRO 22 HG3 -0.24 0.02 0.06 -0.04 2.03 1.83 2fx5A1 PRO 22 HD2 -0.24 0.24 0.24 -0.04 3.68 3.87 2fx5A1 PRO 22 HD3 -0.20 0.07 0.16 -0.04 3.65 3.63 2fx5A1 TYR 23 H -0.03 0.52 -0.22 -0.55 8.29 8.00 2fx5A1 TYR 23 HA 0.03 0.11 0.83 -0.75 4.56 4.78 2fx5A1 TYR 23 HB2 0.06 0.09 0.04 -0.04 3.06 3.20 2fx5A1 TYR 23 HB3 0.06 -0.04 -0.02 -0.04 2.98 2.94 2fx5A1 TYR 23 HD2 0.07 0.01 -0.20 -0.04 7.15 6.99 2fx5A1 TYR 23 HE2 0.17 0.07 -0.10 -0.04 6.85 6.94 2fx5A1 THR 24 H 0.15 0.12 0.24 -0.55 8.28 8.24 2fx5A1 THR 24 HA 0.08 0.07 0.51 -0.75 4.39 4.29 2fx5A1 THR 24 HB 0.08 -0.07 0.07 -0.04 4.32 4.35 2fx5A1 THR 24 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 2fx5A1 VAL 25 H 0.08 0.13 0.20 -0.55 8.24 8.10 2fx5A1 VAL 25 HA 0.08 0.26 0.60 -0.75 4.13 4.32 2fx5A1 VAL 25 HB 0.10 -0.06 0.04 -0.04 2.12 2.16 2fx5A1 VAL 25 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.91 2fx5A1 VAL 25 HG23 0.14 0.10 -0.44 -0.04 0.95 0.71 2fx5A1 SER 26 H 0.06 0.78 0.31 -0.55 8.46 9.07 2fx5A1 SER 26 HA 0.03 0.07 0.53 -0.75 4.49 4.36 2fx5A1 SER 26 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.99 2fx5A1 SER 26 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2fx5A1 SER 27 H -0.05 0.30 0.23 -0.55 8.46 8.39 2fx5A1 SER 27 HA -0.23 0.59 1.00 -0.75 4.49 5.10 2fx5A1 SER 27 HB2 -0.96 -0.05 -0.14 -0.04 3.95 2.76 2fx5A1 SER 27 HB3 -0.58 -0.01 -0.20 -0.04 3.93 3.10 2fx5A1 GLN 28 H -0.17 0.43 0.26 -0.55 8.47 8.45 2fx5A1 GLN 28 HA -0.05 0.05 0.67 -0.75 4.36 4.28 2fx5A1 GLN 28 HB2 -0.01 0.03 -0.23 -0.04 2.15 1.89 2fx5A1 GLN 28 HB3 0.02 -0.00 -0.26 -0.04 2.02 1.73 2fx5A1 GLN 28 HG2 -0.01 -0.01 0.11 -0.04 2.40 2.45 2fx5A1 GLN 28 HG3 -0.01 0.04 0.06 -0.04 2.39 2.43 2fx5A1 GLN 28 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 2fx5A1 GLN 28 HE22 0.02 0.23 0.05 -0.04 7.69 7.94 2fx5A1 SER 29 H -0.02 0.15 0.19 -0.55 8.46 8.23 2fx5A1 SER 29 HA -0.02 0.31 0.93 -0.75 4.49 4.96 2fx5A1 SER 29 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 2fx5A1 SER 29 HB3 -0.01 -0.01 0.20 -0.04 3.93 4.06 2fx5A1 GLU 30 H -0.04 0.78 0.41 -0.55 8.60 9.21 2fx5A1 GLU 30 HA -0.04 0.05 0.35 -0.75 4.29 3.89 2fx5A1 GLU 30 HB2 0.07 -0.07 0.11 -0.04 2.09 2.16 2fx5A1 GLU 30 HB3 0.06 0.13 0.04 -0.04 1.99 2.17 2fx5A1 GLU 30 HG2 0.08 0.05 -0.28 -0.04 2.34 2.15 2fx5A1 GLU 30 HG3 0.08 -0.02 -0.21 -0.04 2.34 2.15 2fx5A1 GLY 31 H -0.21 0.13 0.14 -0.55 8.43 7.94 2fx5A1 GLY 31 HA2 -0.62 0.05 0.32 -0.51 4.01 3.25 2fx5A1 GLY 31 HA3 -1.20 0.13 0.36 -0.51 4.01 2.78 2fx5A1 PRO 32 HA -0.07 0.10 0.51 -0.51 4.44 4.47 2fx5A1 PRO 32 HB2 -0.03 0.01 0.15 -0.04 2.28 2.37 2fx5A1 PRO 32 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 2fx5A1 PRO 32 HG2 -0.05 -0.00 -0.19 -0.04 2.03 1.75 2fx5A1 PRO 32 HG3 0.00 0.15 -0.06 -0.04 2.03 2.08 2fx5A1 PRO 32 HD2 -0.47 0.15 0.09 -0.04 3.68 3.41 2fx5A1 PRO 32 HD3 -0.31 0.11 0.14 -0.04 3.65 3.55 2fx5A1 SER 33 H -0.09 0.60 -0.15 -0.55 8.46 8.27 2fx5A1 SER 33 HA -0.02 0.04 0.27 -0.75 4.49 4.02 2fx5A1 SER 33 HB2 -0.01 0.22 0.18 -0.04 3.95 4.30 2fx5A1 SER 33 HB3 0.01 -0.13 0.20 -0.04 3.93 3.96 2fx5A1 CYS 34 H -0.07 0.41 0.03 -0.55 8.50 8.32 2fx5A1 CYS 34 HA 0.04 0.18 0.84 -0.75 4.58 4.88 2fx5A1 CYS 34 HB2 -0.07 0.13 -0.03 -0.04 2.97 2.96 2fx5A1 CYS 34 HB3 0.04 0.01 -0.14 -0.04 2.97 2.84 2fx5A1 ARG 35 H 0.11 0.77 0.25 -0.55 8.46 9.04 2fx5A1 ARG 35 HA -0.02 0.16 0.82 -0.75 4.34 4.55 2fx5A1 ARG 35 HB2 0.08 -0.06 -0.01 -0.04 1.90 1.87 2fx5A1 ARG 35 HB3 0.20 0.00 0.13 -0.04 1.80 2.09 2fx5A1 ARG 35 HG2 0.05 -0.09 -0.15 -0.04 1.67 1.44 2fx5A1 ARG 35 HG3 -0.36 0.11 -0.29 -0.04 1.67 1.08 2fx5A1 ARG 35 HD2 -0.13 -0.01 -0.19 -0.04 3.22 2.85 2fx5A1 ARG 35 HD3 -0.12 0.00 -0.45 -0.04 3.22 2.61 2fx5A1 ILE 36 H -0.05 0.66 0.25 -0.55 8.25 8.57 2fx5A1 ILE 36 HA 0.13 0.38 1.19 -0.75 4.18 5.12 2fx5A1 ILE 36 HB 0.12 -0.03 0.02 -0.04 1.89 1.96 2fx5A1 ILE 36 HG12 0.10 -0.00 -0.25 -0.04 1.49 1.30 2fx5A1 ILE 36 HG13 0.08 -0.06 -0.32 -0.04 1.21 0.86 2fx5A1 ILE 36 HG23 0.15 0.02 -0.35 -0.04 0.93 0.71 2fx5A1 ILE 36 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 2fx5A1 TYR 37 H 0.32 0.74 0.36 -0.55 8.29 9.15 2fx5A1 TYR 37 HA 0.06 0.27 0.84 -0.75 4.56 4.98 2fx5A1 TYR 37 HB2 0.08 0.00 0.10 -0.04 3.06 3.21 2fx5A1 TYR 37 HB3 0.07 0.03 -0.18 -0.04 2.98 2.86 2fx5A1 TYR 37 HD2 0.04 0.11 -0.13 -0.04 7.15 7.13 2fx5A1 TYR 37 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.65 2fx5A1 ARG 38 H 0.10 0.61 0.34 -0.55 8.46 8.97 2fx5A1 ARG 38 HA 0.08 0.28 0.75 -0.75 4.34 4.69 2fx5A1 ARG 38 HB2 -0.03 0.13 -0.06 -0.04 1.90 1.91 2fx5A1 ARG 38 HB3 0.11 -0.07 -0.25 -0.04 1.80 1.54 2fx5A1 ARG 38 HG2 0.07 -0.06 -0.29 -0.04 1.67 1.35 2fx5A1 ARG 38 HG3 0.02 -0.01 -0.33 -0.04 1.67 1.31 2fx5A1 ARG 38 HD2 -0.02 0.15 -0.19 -0.04 3.22 3.13 2fx5A1 ARG 38 HD3 0.22 -0.08 -0.21 -0.04 3.22 3.12 2fx5A1 PRO 39 HA 0.04 0.23 0.39 -0.51 4.44 4.59 2fx5A1 PRO 39 HB2 -0.25 -0.02 -0.22 -0.04 2.28 1.75 2fx5A1 PRO 39 HB3 -0.26 0.01 0.02 -0.04 2.02 1.75 2fx5A1 PRO 39 HG2 -0.50 0.06 -0.05 -0.04 2.03 1.49 2fx5A1 PRO 39 HG3 -0.21 0.24 0.03 -0.04 2.03 2.05 2fx5A1 PRO 39 HD2 -0.30 0.04 0.05 -0.04 3.68 3.42 2fx5A1 PRO 39 HD3 -0.06 0.39 0.13 -0.04 3.65 4.06 2fx5A1 ARG 40 H 0.05 0.71 0.24 -0.55 8.46 8.91 2fx5A1 ARG 40 HA 0.00 0.02 0.28 -0.75 4.34 3.89 2fx5A1 ARG 40 HB2 0.05 0.04 -0.24 -0.04 1.90 1.70 2fx5A1 ARG 40 HB3 0.04 -0.04 -0.09 -0.04 1.80 1.67 2fx5A1 ARG 40 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 2fx5A1 ARG 40 HG3 0.02 0.01 -0.11 -0.04 1.67 1.56 2fx5A1 ARG 40 HD2 0.02 0.02 -0.21 -0.04 3.22 3.01 2fx5A1 ARG 40 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.09 2fx5A1 ASP 41 H 0.04 0.09 -0.18 -0.55 8.40 7.81 2fx5A1 ASP 41 HA -0.00 0.14 0.77 -0.75 4.63 4.78 2fx5A1 ASP 41 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 2fx5A1 ASP 41 HB3 0.04 0.06 -0.00 -0.04 2.70 2.75 2fx5A1 LEU 42 H -0.03 0.18 -0.05 -0.55 8.37 7.93 2fx5A1 LEU 42 HA 0.07 0.02 0.47 -0.75 4.35 4.15 2fx5A1 LEU 42 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.58 2fx5A1 LEU 42 HB3 0.02 0.09 -0.03 -0.04 1.64 1.68 2fx5A1 LEU 42 HG 0.06 0.04 -0.05 -0.04 1.64 1.65 2fx5A1 LEU 42 HD13 -0.35 0.04 -0.11 -0.04 0.93 0.47 2fx5A1 LEU 42 HD23 -0.14 0.03 -0.13 -0.04 0.89 0.61 2fx5A1 GLY 43 H 0.86 0.17 0.14 -0.55 8.43 9.05 2fx5A1 GLY 43 HA2 -0.10 0.40 0.32 -0.51 4.01 4.12 2fx5A1 GLY 43 HA3 0.02 0.07 0.42 -0.51 4.01 4.00 2fx5A1 GLN 44 H 0.08 0.20 -0.27 -0.55 8.47 7.94 2fx5A1 GLN 44 HA 0.04 0.00 0.27 -0.75 4.36 3.92 2fx5A1 GLN 44 HB2 0.22 0.05 0.11 -0.04 2.15 2.48 2fx5A1 GLN 44 HB3 0.14 -0.01 -0.09 -0.04 2.02 2.02 2fx5A1 GLN 44 HG2 0.08 -0.06 0.01 -0.04 2.40 2.40 2fx5A1 GLN 44 HG3 0.09 0.06 -0.04 -0.04 2.39 2.46 2fx5A1 GLN 44 HE21 0.16 0.00 0.02 -0.04 6.97 7.11 2fx5A1 GLN 44 HE22 0.12 -0.01 -0.01 -0.04 7.69 7.75 2fx5A1 GLY 45 H 0.00 0.10 0.22 -0.55 8.43 8.21 2fx5A1 GLY 45 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 2fx5A1 GLY 45 HA3 -0.03 0.10 0.48 -0.51 4.01 4.05 2fx5A1 GLY 46 H -0.06 0.53 -0.18 -0.55 8.43 8.17 2fx5A1 GLY 46 HA2 -0.07 0.08 0.32 -0.51 4.01 3.82 2fx5A1 GLY 46 HA3 -0.08 0.04 0.60 -0.51 4.01 4.06 2fx5A1 VAL 47 H -0.21 0.22 -0.44 -0.55 8.24 7.26 2fx5A1 VAL 47 HA -0.45 0.15 0.44 -0.75 4.13 3.53 2fx5A1 VAL 47 HB -1.55 0.06 -0.03 -0.04 2.12 0.55 2fx5A1 VAL 47 HG13 -0.41 0.07 -0.14 -0.04 0.97 0.45 2fx5A1 VAL 47 HG23 -0.50 -0.03 -0.20 -0.04 0.95 0.18 2fx5A1 ARG 48 H -0.29 0.20 0.14 -0.55 8.46 7.96 2fx5A1 ARG 48 HA -0.14 0.29 0.70 -0.75 4.34 4.44 2fx5A1 ARG 48 HB2 -0.04 -0.13 0.04 -0.04 1.90 1.72 2fx5A1 ARG 48 HB3 -0.01 0.02 -0.43 -0.04 1.80 1.34 2fx5A1 ARG 48 HG2 -0.10 -0.07 -0.30 -0.04 1.67 1.16 2fx5A1 ARG 48 HG3 -0.05 0.14 -0.23 -0.04 1.67 1.50 2fx5A1 ARG 48 HD2 -0.02 0.02 -0.15 -0.04 3.22 3.03 2fx5A1 ARG 48 HD3 -0.04 0.01 0.04 -0.04 3.22 3.19 2fx5A1 HIS 49 H 0.04 0.55 0.29 -0.55 8.41 8.75 2fx5A1 HIS 49 HA 0.23 0.22 0.64 -0.75 4.63 4.96 2fx5A1 HIS 49 HB2 0.07 -0.14 0.12 -0.04 3.26 3.28 2fx5A1 HIS 49 HB3 0.03 0.14 0.04 -0.04 3.20 3.37 2fx5A1 HIS 49 HD2 0.04 0.18 0.07 -0.04 6.97 7.21 2fx5A1 HIS 49 HE1 -0.32 -0.00 0.01 -0.04 7.75 7.40 2fx5A1 PRO 50 HA 0.06 0.25 0.65 -0.51 4.44 4.89 2fx5A1 PRO 50 HB2 0.24 -0.12 -0.07 -0.04 2.28 2.29 2fx5A1 PRO 50 HB3 0.07 0.09 0.15 -0.04 2.02 2.30 2fx5A1 PRO 50 HG2 -0.19 -0.03 -0.05 -0.04 2.03 1.72 2fx5A1 PRO 50 HG3 0.03 0.12 0.14 -0.04 2.03 2.28 2fx5A1 PRO 50 HD2 -0.29 0.10 0.17 -0.04 3.68 3.62 2fx5A1 PRO 50 HD3 0.07 0.27 0.39 -0.04 3.65 4.34 2fx5A1 VAL 51 H 0.03 0.70 0.45 -0.55 8.24 8.87 2fx5A1 VAL 51 HA 0.05 0.30 1.11 -0.75 4.13 4.83 2fx5A1 VAL 51 HB -0.01 -0.01 0.15 -0.04 2.12 2.22 2fx5A1 VAL 51 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 2fx5A1 VAL 51 HG23 0.01 0.00 -0.12 -0.04 0.95 0.81 2fx5A1 ILE 52 H -0.03 0.57 0.33 -0.55 8.25 8.57 2fx5A1 ILE 52 HA -0.32 0.23 0.86 -0.75 4.18 4.20 2fx5A1 ILE 52 HB -0.22 -0.06 -0.01 -0.04 1.89 1.56 2fx5A1 ILE 52 HG12 -1.57 0.03 -0.16 -0.04 1.49 -0.25 2fx5A1 ILE 52 HG13 -0.68 0.04 -0.42 -0.04 1.21 0.10 2fx5A1 ILE 52 HG23 -0.55 -0.02 -0.38 -0.04 0.93 -0.06 2fx5A1 ILE 52 HD13 -1.76 -0.01 -0.19 -0.04 0.88 -1.12 2fx5A1 LEU 53 H -0.05 0.72 0.37 -0.55 8.37 8.86 2fx5A1 LEU 53 HA 0.10 0.25 0.88 -0.75 4.35 4.83 2fx5A1 LEU 53 HB2 0.02 -0.05 0.18 -0.04 1.64 1.75 2fx5A1 LEU 53 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 2fx5A1 LEU 53 HG -0.00 0.11 -0.04 -0.04 1.64 1.66 2fx5A1 LEU 53 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 2fx5A1 LEU 53 HD23 0.03 0.01 -0.05 -0.04 0.89 0.85 2fx5A1 TRP 54 H 0.27 0.59 0.39 -0.55 7.97 8.67 2fx5A1 TRP 54 HA 0.08 0.30 0.85 -0.75 4.62 5.09 2fx5A1 TRP 54 HB2 0.20 0.07 -0.23 -0.04 3.23 3.23 2fx5A1 TRP 54 HB3 0.11 -0.05 -0.04 -0.04 3.23 3.21 2fx5A1 TRP 54 HD1 0.05 -0.03 -0.28 -0.04 7.22 6.92 2fx5A1 TRP 54 HE1 -0.27 -0.10 -0.27 -0.04 10.20 9.51 2fx5A1 TRP 54 HE3 0.39 0.09 -0.26 -0.04 7.59 7.77 2fx5A1 TRP 54 HZ2 -1.73 -0.11 -0.10 -0.04 7.44 5.46 2fx5A1 TRP 54 HZ3 0.21 0.08 -0.16 -0.04 7.13 7.22 2fx5A1 TRP 54 HH2 -0.27 0.01 -0.20 -0.04 7.19 6.68 2fx5A1 GLY 55 H -0.91 0.50 0.32 -0.55 8.43 7.79 2fx5A1 GLY 55 HA2 -0.26 0.09 0.89 -0.51 4.01 4.22 2fx5A1 GLY 55 HA3 -0.38 0.06 0.38 -0.51 4.01 3.56 2fx5A1 ASN 56 H -0.10 0.27 0.07 -0.55 8.53 8.22 2fx5A1 ASN 56 HA -0.02 0.02 0.43 -0.75 4.76 4.43 2fx5A1 ASN 56 HB2 0.12 0.12 -0.05 -0.04 2.88 3.03 2fx5A1 ASN 56 HB3 0.37 -0.05 -0.18 -0.04 2.79 2.90 2fx5A1 ASN 56 HD21 0.25 -0.01 -0.11 -0.04 7.03 7.12 2fx5A1 ASN 56 HD22 0.17 0.34 -0.16 -0.04 7.74 8.05 2fx5A1 GLY 57 H 0.45 0.08 0.12 -0.55 8.43 8.53 2fx5A1 GLY 57 HA2 -0.05 0.10 0.54 -0.51 4.01 4.09 2fx5A1 GLY 57 HA3 0.23 0.05 0.30 -0.51 4.01 4.08 2fx5A1 THR 58 H -0.03 -0.07 0.27 -0.55 8.28 7.91 2fx5A1 THR 58 HA 0.00 0.22 0.56 -0.75 4.39 4.42 2fx5A1 THR 58 HB -0.05 0.02 0.14 -0.04 4.32 4.39 2fx5A1 THR 58 HG23 -0.04 0.02 0.01 -0.04 1.22 1.17 2fx5A1 GLY 59 H 0.03 0.55 0.39 -0.55 8.43 8.85 2fx5A1 GLY 59 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2fx5A1 GLY 59 HA3 0.03 0.05 0.54 -0.51 4.01 4.13 2fx5A1 ALA 60 H 0.12 0.52 -0.15 -0.55 8.40 8.34 2fx5A1 ALA 60 HA 0.08 0.12 0.67 -0.75 4.34 4.46 2fx5A1 ALA 60 HB3 0.22 -0.01 -0.00 -0.04 1.41 1.57 2fx5A1 GLY 61 H 0.11 0.06 0.20 -0.55 8.43 8.25 2fx5A1 GLY 61 HA2 0.16 0.42 0.77 -0.51 4.01 4.85 2fx5A1 GLY 61 HA3 0.11 0.01 0.31 -0.51 4.01 3.93 2fx5A1 PRO 62 HA 0.34 0.08 0.35 -0.51 4.44 4.71 2fx5A1 PRO 62 HB2 0.25 -0.01 0.01 -0.04 2.28 2.48 2fx5A1 PRO 62 HB3 0.35 0.09 0.01 -0.04 2.02 2.43 2fx5A1 PRO 62 HG2 0.17 0.03 -0.01 -0.04 2.03 2.18 2fx5A1 PRO 62 HG3 0.26 0.25 -0.07 -0.04 2.03 2.43 2fx5A1 PRO 62 HD2 0.14 0.06 0.20 -0.04 3.68 4.03 2fx5A1 PRO 62 HD3 0.16 0.40 0.26 -0.04 3.65 4.43 2fx5A1 SER 63 H 0.13 0.16 -0.22 -0.55 8.46 7.98 2fx5A1 SER 63 HA 0.12 0.09 0.24 -0.75 4.49 4.19 2fx5A1 SER 63 HB2 0.03 0.01 -0.14 -0.04 3.95 3.81 2fx5A1 SER 63 HB3 0.04 0.03 0.03 -0.04 3.93 3.98 2fx5A1 THR 64 H 0.04 0.42 -0.41 -0.55 8.28 7.78 2fx5A1 THR 64 HA -0.16 0.07 0.47 -0.75 4.39 4.02 2fx5A1 THR 64 HB -0.36 0.11 0.07 -0.04 4.32 4.11 2fx5A1 THR 64 HG23 -0.45 -0.02 0.03 -0.04 1.22 0.75 2fx5A1 TYR 65 H -0.01 0.53 -0.35 -0.55 8.29 7.91 2fx5A1 TYR 65 HA -0.19 0.10 0.96 -0.75 4.56 4.66 2fx5A1 TYR 65 HB2 -0.62 0.08 0.07 -0.04 3.06 2.55 2fx5A1 TYR 65 HB3 -0.60 0.02 0.11 -0.04 2.98 2.47 2fx5A1 TYR 65 HD2 0.08 0.18 -0.15 -0.04 7.15 7.21 2fx5A1 TYR 65 HE2 0.10 0.00 -0.12 -0.04 6.85 6.79 2fx5A1 ALA 66 H -0.11 0.40 -0.23 -0.55 8.40 7.91 2fx5A1 ALA 66 HA -0.33 0.02 0.18 -0.75 4.34 3.46 2fx5A1 ALA 66 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2fx5A1 GLY 67 H -0.13 0.10 -0.17 -0.55 8.43 7.69 2fx5A1 GLY 67 HA2 -0.07 0.04 0.39 -0.51 4.01 3.86 2fx5A1 GLY 67 HA3 -0.11 -0.03 0.09 -0.51 4.01 3.46 2fx5A1 LEU 68 H -0.30 0.46 -0.10 -0.55 8.37 7.89 2fx5A1 LEU 68 HA -0.43 0.14 0.45 -0.75 4.35 3.76 2fx5A1 LEU 68 HB2 -0.39 -0.03 -0.28 -0.04 1.64 0.90 2fx5A1 LEU 68 HB3 -0.69 0.07 0.03 -0.04 1.64 1.01 2fx5A1 LEU 68 HG -1.84 -0.01 -0.31 -0.04 1.64 -0.56 2fx5A1 LEU 68 HD13 -0.60 0.00 -0.04 -0.04 0.93 0.25 2fx5A1 LEU 68 HD23 -0.47 -0.02 -0.11 -0.04 0.89 0.24 2fx5A1 LEU 69 H -0.64 0.51 -0.09 -0.55 8.37 7.61 2fx5A1 LEU 69 HA -0.40 0.04 0.34 -0.75 4.35 3.58 2fx5A1 LEU 69 HB2 -0.88 0.12 -0.01 -0.04 1.64 0.82 2fx5A1 LEU 69 HB3 -1.47 0.01 -0.04 -0.04 1.64 0.10 2fx5A1 LEU 69 HG -0.42 0.02 -0.10 -0.04 1.64 1.09 2fx5A1 LEU 69 HD13 -1.26 -0.00 -0.16 -0.04 0.93 -0.53 2fx5A1 LEU 69 HD23 -0.62 -0.02 -0.13 -0.04 0.89 0.08 2fx5A1 SER 70 H -0.28 0.54 -0.13 -0.55 8.46 8.04 2fx5A1 SER 70 HA 0.13 0.01 0.22 -0.75 4.49 4.10 2fx5A1 SER 70 HB2 0.00 0.10 0.00 -0.04 3.95 4.02 2fx5A1 SER 70 HB3 0.09 -0.04 -0.10 -0.04 3.93 3.84 2fx5A1 HIS 71 H -0.01 0.35 -0.37 -0.55 8.41 7.84 2fx5A1 HIS 71 HA 0.13 -0.03 0.42 -0.75 4.63 4.39 2fx5A1 HIS 71 HB2 -0.04 0.03 0.12 -0.04 3.26 3.32 2fx5A1 HIS 71 HB3 -0.23 0.19 0.19 -0.04 3.20 3.30 2fx5A1 HIS 71 HD2 0.13 -0.03 -0.16 -0.04 6.97 6.87 2fx5A1 HIS 71 HE1 0.29 0.09 -0.75 -0.04 7.75 7.34 2fx5A1 TRP 72 H 0.09 0.49 -0.14 -0.55 7.97 7.86 2fx5A1 TRP 72 HA 0.20 0.03 0.38 -0.75 4.62 4.48 2fx5A1 TRP 72 HB2 0.03 0.11 0.07 -0.04 3.23 3.40 2fx5A1 TRP 72 HB3 0.03 -0.02 -0.12 -0.04 3.23 3.08 2fx5A1 TRP 72 HD1 0.23 0.01 -0.09 -0.04 7.22 7.33 2fx5A1 TRP 72 HE1 0.23 -0.02 -0.19 -0.04 10.20 10.18 2fx5A1 TRP 72 HE3 -0.10 0.01 -0.15 -0.04 7.59 7.31 2fx5A1 TRP 72 HZ2 0.25 -0.02 -0.13 -0.04 7.44 7.51 2fx5A1 TRP 72 HZ3 0.18 -0.07 -0.23 -0.04 7.13 6.98 2fx5A1 TRP 72 HH2 0.50 -0.07 -0.14 -0.04 7.19 7.44 2fx5A1 ALA 73 H 0.29 0.49 -0.22 -0.55 8.40 8.42 2fx5A1 ALA 73 HA 0.25 0.31 0.44 -0.75 4.34 4.58 2fx5A1 ALA 73 HB3 0.21 -0.03 -0.17 -0.04 1.41 1.37 2fx5A1 SER 74 H 0.20 0.47 -0.39 -0.55 8.46 8.19 2fx5A1 SER 74 HA 0.21 0.16 0.44 -0.75 4.49 4.54 2fx5A1 SER 74 HB2 0.06 0.08 0.14 -0.04 3.95 4.19 2fx5A1 SER 74 HB3 0.11 0.04 0.14 -0.04 3.93 4.18 2fx5A1 HIS 75 H 0.36 0.40 -0.30 -0.55 8.41 8.33 2fx5A1 HIS 75 HA 0.13 -0.01 0.58 -0.75 4.63 4.58 2fx5A1 HIS 75 HB2 0.36 0.11 0.13 -0.04 3.26 3.82 2fx5A1 HIS 75 HB3 0.12 -0.03 0.02 -0.04 3.20 3.27 2fx5A1 HIS 75 HD2 -0.21 0.32 0.02 -0.04 6.97 7.05 2fx5A1 HIS 75 HE1 0.22 -0.03 -0.11 -0.04 7.75 7.79 2fx5A1 GLY 76 H 0.20 0.25 -0.32 -0.55 8.43 8.01 2fx5A1 GLY 76 HA2 -0.12 0.00 0.19 -0.51 4.01 3.57 2fx5A1 GLY 76 HA3 -0.16 0.15 0.79 -0.51 4.01 4.28 2fx5A1 PHE 77 H 0.15 0.18 0.05 -0.55 8.34 8.17 2fx5A1 PHE 77 HA -0.04 0.26 0.52 -0.75 4.62 4.59 2fx5A1 PHE 77 HB2 0.07 -0.07 -0.34 -0.04 3.15 2.77 2fx5A1 PHE 77 HB3 -0.07 -0.01 -0.29 -0.04 3.06 2.64 2fx5A1 PHE 77 HD2 -0.04 0.13 -0.18 -0.04 7.28 7.15 2fx5A1 PHE 77 HE2 -0.07 0.01 -0.18 -0.04 7.38 7.10 2fx5A1 PHE 77 HZ -0.04 -0.04 -0.61 -0.04 7.32 6.59 2fx5A1 VAL 78 H 0.15 0.70 0.26 -0.55 8.24 8.81 2fx5A1 VAL 78 HA 0.09 0.23 1.07 -0.75 4.13 4.77 2fx5A1 VAL 78 HB 0.09 -0.01 0.06 -0.04 2.12 2.22 2fx5A1 VAL 78 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2fx5A1 VAL 78 HG23 0.03 -0.04 -0.16 -0.04 0.95 0.74 2fx5A1 VAL 79 H 0.20 0.85 0.24 -0.55 8.24 8.98 2fx5A1 VAL 79 HA 0.13 0.29 0.90 -0.75 4.13 4.71 2fx5A1 VAL 79 HB 0.28 -0.05 0.17 -0.04 2.12 2.48 2fx5A1 VAL 79 HG13 0.27 -0.03 -0.21 -0.04 0.97 0.96 2fx5A1 VAL 79 HG23 0.31 0.04 -0.23 -0.04 0.95 1.03 2fx5A1 ALA 80 H 0.13 0.64 0.24 -0.55 8.40 8.87 2fx5A1 ALA 80 HA 0.16 0.15 0.80 -0.75 4.34 4.68 2fx5A1 ALA 80 HB3 0.08 -0.00 -0.00 -0.04 1.41 1.45 2fx5A1 ALA 81 H 0.26 0.70 0.25 -0.55 8.40 9.06 2fx5A1 ALA 81 HA 0.36 0.12 1.06 -0.75 4.34 5.13 2fx5A1 ALA 81 HB3 0.41 -0.01 0.04 -0.04 1.41 1.81 2fx5A1 ALA 82 H 0.15 0.45 0.32 -0.55 8.40 8.77 2fx5A1 ALA 82 HA 0.07 0.17 0.52 -0.75 4.34 4.35 2fx5A1 ALA 82 HB3 0.04 -0.04 0.03 -0.04 1.41 1.40 2fx5A1 GLU 83 H 0.06 0.76 0.38 -0.55 8.60 9.25 2fx5A1 GLU 83 HA 0.12 0.03 0.46 -0.75 4.29 4.14 2fx5A1 GLU 83 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 2fx5A1 GLU 83 HB3 0.05 -0.06 0.00 -0.04 1.99 1.94 2fx5A1 GLU 83 HG2 0.03 0.03 -0.72 -0.04 2.34 1.64 2fx5A1 GLU 83 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 2fx5A1 THR 84 H 0.05 0.05 -0.16 -0.55 8.28 7.67 2fx5A1 THR 84 HA 0.04 0.01 0.29 -0.75 4.39 3.97 2fx5A1 THR 84 HB 0.02 0.08 0.06 -0.04 4.32 4.44 2fx5A1 THR 84 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.00 2fx5A1 SER 85 H 0.04 0.11 0.15 -0.55 8.46 8.21 2fx5A1 SER 85 HA 0.07 0.45 0.78 -0.75 4.49 5.04 2fx5A1 SER 85 HB2 0.06 -0.17 -0.04 -0.04 3.95 3.76 2fx5A1 SER 85 HB3 0.06 0.10 -0.07 -0.04 3.93 3.98 2fx5A1 ASN 86 H 0.02 0.08 -0.27 -0.55 8.53 7.81 2fx5A1 ASN 86 HA 0.00 0.15 0.88 -0.75 4.76 5.03 2fx5A1 ASN 86 HB2 0.01 0.02 0.16 -0.04 2.88 3.02 2fx5A1 ASN 86 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 2fx5A1 ASN 86 HD21 0.01 0.07 -0.07 -0.04 7.03 6.99 2fx5A1 ASN 86 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2fx5A1 ALA 87 H -0.02 0.28 -0.16 -0.55 8.40 7.95 2fx5A1 ALA 87 HA -0.01 0.10 0.57 -0.75 4.34 4.25 2fx5A1 ALA 87 HB3 -0.07 0.06 0.04 -0.04 1.41 1.40 2fx5A1 GLY 88 H -0.00 0.14 -0.28 -0.55 8.43 7.75 2fx5A1 GLY 88 HA2 0.01 0.16 0.31 -0.51 4.01 3.98 2fx5A1 GLY 88 HA3 0.03 0.42 0.37 -0.51 4.01 4.32 2fx5A1 THR 89 H -0.00 0.02 -0.23 -0.55 8.28 7.52 2fx5A1 THR 89 HA -0.02 0.35 0.68 -0.75 4.39 4.66 2fx5A1 THR 89 HB -0.02 0.11 0.12 -0.04 4.32 4.49 2fx5A1 THR 89 HG23 -0.00 0.03 0.02 -0.04 1.22 1.23 2fx5A1 GLY 90 H -0.02 0.23 -0.20 -0.55 8.43 7.89 2fx5A1 GLY 90 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 2fx5A1 GLY 90 HA3 -0.02 0.25 0.34 -0.51 4.01 4.07 2fx5A1 ARG 91 H -0.01 0.03 -0.50 -0.55 8.46 7.43 2fx5A1 ARG 91 HA -0.01 0.20 0.32 -0.75 4.34 4.10 2fx5A1 ARG 91 HB2 -0.00 0.08 0.05 -0.04 1.90 1.99 2fx5A1 ARG 91 HB3 -0.01 0.08 0.00 -0.04 1.80 1.84 2fx5A1 ARG 91 HG2 0.00 0.02 -0.22 -0.04 1.67 1.43 2fx5A1 ARG 91 HG3 -0.00 0.06 -0.03 -0.04 1.67 1.66 2fx5A1 ARG 91 HD2 -0.01 0.02 0.00 -0.04 3.22 3.20 2fx5A1 ARG 91 HD3 -0.00 -0.32 0.07 -0.04 3.22 2.93 2fx5A1 GLU 92 H -0.00 0.04 -0.07 -0.55 8.60 8.02 2fx5A1 GLU 92 HA 0.01 0.15 0.45 -0.75 4.29 4.14 2fx5A1 GLU 92 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.01 2fx5A1 GLU 92 HB3 0.01 0.09 0.07 -0.04 1.99 2.12 2fx5A1 GLU 92 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 2fx5A1 GLU 92 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 2fx5A1 MET 93 H -0.00 0.04 -0.35 -0.55 8.47 7.61 2fx5A1 MET 93 HA 0.03 0.07 0.52 -0.75 4.52 4.38 2fx5A1 MET 93 HB2 -0.01 0.17 0.06 -0.04 2.15 2.33 2fx5A1 MET 93 HB3 0.00 0.07 -0.09 -0.04 2.03 1.98 2fx5A1 MET 93 HG2 -0.01 0.09 -0.15 -0.04 2.63 2.53 2fx5A1 MET 93 HG3 -0.02 -0.18 0.00 -0.04 2.56 2.32 2fx5A1 MET 93 HE3 -0.06 0.02 -0.25 -0.04 2.10 1.77 2fx5A1 LEU 94 H 0.00 0.48 -0.12 -0.55 8.37 8.19 2fx5A1 LEU 94 HA 0.01 0.07 0.60 -0.75 4.35 4.27 2fx5A1 LEU 94 HB2 0.00 0.12 0.18 -0.04 1.64 1.90 2fx5A1 LEU 94 HB3 0.01 -0.01 0.00 -0.04 1.64 1.59 2fx5A1 LEU 94 HG 0.00 -0.02 0.04 -0.04 1.64 1.63 2fx5A1 LEU 94 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2fx5A1 LEU 94 HD23 -0.01 0.03 0.03 -0.04 0.89 0.91 2fx5A1 ALA 95 H 0.01 0.41 -0.18 -0.55 8.40 8.09 2fx5A1 ALA 95 HA 0.03 0.03 0.48 -0.75 4.34 4.12 2fx5A1 ALA 95 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 2fx5A1 CYS 96 H 0.03 0.31 -0.39 -0.55 8.50 7.90 2fx5A1 CYS 96 HA 0.07 -0.01 0.28 -0.75 4.58 4.17 2fx5A1 CYS 96 HB2 0.05 0.22 0.07 -0.04 2.97 3.28 2fx5A1 CYS 96 HB3 0.07 -0.05 -0.09 -0.04 2.97 2.86 2fx5A1 LEU 97 H 0.04 0.31 -0.20 -0.55 8.37 7.97 2fx5A1 LEU 97 HA 0.01 0.04 0.50 -0.75 4.35 4.15 2fx5A1 LEU 97 HB2 0.01 0.01 0.10 -0.04 1.64 1.73 2fx5A1 LEU 97 HB3 0.01 0.14 0.19 -0.04 1.64 1.94 2fx5A1 LEU 97 HG -0.00 -0.02 -0.18 -0.04 1.64 1.40 2fx5A1 LEU 97 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 2fx5A1 LEU 97 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 2fx5A1 ASP 98 H 0.03 0.58 -0.10 -0.55 8.40 8.36 2fx5A1 ASP 98 HA 0.01 0.02 0.28 -0.75 4.63 4.18 2fx5A1 ASP 98 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 2fx5A1 ASP 98 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 2fx5A1 TYR 99 H 0.16 0.45 -0.26 -0.55 8.29 8.09 2fx5A1 TYR 99 HA -0.01 -0.01 0.60 -0.75 4.56 4.38 2fx5A1 TYR 99 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.11 2fx5A1 TYR 99 HB3 -0.03 0.20 0.17 -0.04 2.98 3.28 2fx5A1 TYR 99 HD2 -0.04 0.07 -0.03 -0.04 7.15 7.12 2fx5A1 TYR 99 HE2 0.01 0.01 -0.09 -0.04 6.85 6.73 2fx5A1 LEU 100 H -0.00 0.51 -0.09 -0.55 8.37 8.25 2fx5A1 LEU 100 HA -0.48 -0.04 0.36 -0.75 4.35 3.43 2fx5A1 LEU 100 HB2 -0.08 0.09 0.12 -0.04 1.64 1.73 2fx5A1 LEU 100 HB3 -0.20 0.01 -0.04 -0.04 1.64 1.36 2fx5A1 LEU 100 HG 0.02 0.11 0.02 -0.04 1.64 1.74 2fx5A1 LEU 100 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 2fx5A1 LEU 100 HD23 -0.60 -0.02 -0.11 -0.04 0.89 0.12 2fx5A1 VAL 101 H -0.07 0.65 -0.11 -0.55 8.24 8.17 2fx5A1 VAL 101 HA -0.05 0.05 0.43 -0.75 4.13 3.80 2fx5A1 VAL 101 HB -0.03 0.05 0.10 -0.04 2.12 2.20 2fx5A1 VAL 101 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 2fx5A1 VAL 101 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.89 2fx5A1 ARG 102 H -0.08 0.52 -0.14 -0.55 8.46 8.21 2fx5A1 ARG 102 HA -0.05 0.00 0.39 -0.75 4.34 3.93 2fx5A1 ARG 102 HB2 -0.05 0.33 0.28 -0.04 1.90 2.42 2fx5A1 ARG 102 HB3 -0.09 -0.02 0.05 -0.04 1.80 1.69 2fx5A1 ARG 102 HG2 -0.01 -0.07 -0.00 -0.04 1.67 1.55 2fx5A1 ARG 102 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 2fx5A1 ARG 102 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 2fx5A1 ARG 102 HD3 0.01 0.08 0.03 -0.04 3.22 3.29 2fx5A1 GLU 103 H -0.26 0.66 -0.09 -0.55 8.60 8.36 2fx5A1 GLU 103 HA -0.09 -0.06 0.38 -0.75 4.29 3.76 2fx5A1 GLU 103 HB2 -0.36 0.13 0.06 -0.04 2.09 1.88 2fx5A1 GLU 103 HB3 0.07 -0.18 -0.10 -0.04 1.99 1.74 2fx5A1 GLU 103 HG2 -0.76 0.21 0.05 -0.04 2.34 1.79 2fx5A1 GLU 103 HG3 -0.77 -0.07 -0.07 -0.04 2.34 1.39 2fx5A1 ASN 104 H -0.09 0.54 -0.34 -0.55 8.53 8.09 2fx5A1 ASN 104 HA 0.03 0.08 0.38 -0.75 4.76 4.50 2fx5A1 ASN 104 HB2 -0.04 0.09 0.13 -0.04 2.88 3.02 2fx5A1 ASN 104 HB3 -0.03 0.11 0.10 -0.04 2.79 2.93 2fx5A1 ASN 104 HD21 0.00 0.18 -0.02 -0.04 7.03 7.15 2fx5A1 ASN 104 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2fx5A1 ASP 105 H -0.05 0.37 -0.18 -0.55 8.40 8.00 2fx5A1 ASP 105 HA -0.04 0.09 0.65 -0.75 4.63 4.58 2fx5A1 ASP 105 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 2fx5A1 ASP 105 HB3 -0.04 -0.08 -0.01 -0.04 2.70 2.53 2fx5A1 THR 106 H -0.05 0.42 -0.06 -0.55 8.28 8.04 2fx5A1 THR 106 HA -0.08 0.02 0.45 -0.75 4.39 4.02 2fx5A1 THR 106 HB -0.08 -0.09 0.05 -0.04 4.32 4.17 2fx5A1 THR 106 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 2fx5A1 PRO 107 HA -0.25 0.21 0.46 -0.51 4.44 4.35 2fx5A1 PRO 107 HB2 -1.72 -0.05 0.06 -0.04 2.28 0.53 2fx5A1 PRO 107 HB3 -0.58 0.03 0.07 -0.04 2.02 1.50 2fx5A1 PRO 107 HG2 -0.27 -0.01 0.09 -0.04 2.03 1.79 2fx5A1 PRO 107 HG3 -0.21 0.14 0.08 -0.04 2.03 1.99 2fx5A1 PRO 107 HD2 -0.30 0.01 0.19 -0.04 3.68 3.54 2fx5A1 PRO 107 HD3 -0.15 0.12 0.27 -0.04 3.65 3.85 2fx5A1 TYR 108 H -0.26 0.03 -0.12 -0.55 8.29 7.39 2fx5A1 TYR 108 HA -0.00 0.41 1.11 -0.75 4.56 5.32 2fx5A1 TYR 108 HB2 0.00 -0.05 0.09 -0.04 3.06 3.06 2fx5A1 TYR 108 HB3 -0.00 0.00 0.19 -0.04 2.98 3.13 2fx5A1 TYR 108 HD2 0.00 0.06 -0.07 -0.04 7.15 7.10 2fx5A1 TYR 108 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 2fx5A1 GLY 109 H 0.01 0.26 -0.15 -0.55 8.43 8.01 2fx5A1 GLY 109 HA2 0.05 0.25 0.94 -0.51 4.01 4.75 2fx5A1 GLY 109 HA3 0.04 -0.05 0.29 -0.51 4.01 3.78 2fx5A1 THR 110 H -0.05 0.09 0.13 -0.55 8.28 7.90 2fx5A1 THR 110 HA -0.14 0.11 0.36 -0.75 4.39 3.98 2fx5A1 THR 110 HB -0.71 -0.05 0.03 -0.04 4.32 3.55 2fx5A1 THR 110 HG23 -0.49 0.02 -0.11 -0.04 1.22 0.60 2fx5A1 TYR 111 H 0.01 -0.01 -0.24 -0.55 8.29 7.50 2fx5A1 TYR 111 HA 0.00 0.24 0.67 -0.75 4.56 4.71 2fx5A1 TYR 111 HB2 -0.07 0.01 -0.40 -0.04 3.06 2.56 2fx5A1 TYR 111 HB3 -0.02 0.00 -0.03 -0.04 2.98 2.89 2fx5A1 TYR 111 HD2 -0.04 0.02 -0.10 -0.04 7.15 6.98 2fx5A1 TYR 111 HE2 0.04 0.00 -0.13 -0.04 6.85 6.72 2fx5A1 SER 112 H 0.03 0.08 -0.46 -0.55 8.46 7.56 2fx5A1 SER 112 HA 0.02 0.18 0.58 -0.75 4.49 4.52 2fx5A1 SER 112 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2fx5A1 SER 112 HB3 -0.04 0.19 -0.01 -0.04 3.93 4.03 2fx5A1 GLY 113 H 0.01 0.61 0.44 -0.55 8.43 8.93 2fx5A1 GLY 113 HA2 -0.00 0.00 0.42 -0.51 4.01 3.92 2fx5A1 GLY 113 HA3 -0.00 0.02 0.48 -0.51 4.01 4.00 2fx5A1 LYS 114 H 0.06 0.43 -0.31 -0.55 8.42 8.05 2fx5A1 LYS 114 HA 0.04 0.29 0.97 -0.75 4.32 4.87 2fx5A1 LYS 114 HB2 0.17 -0.00 -0.09 -0.04 1.87 1.90 2fx5A1 LYS 114 HB3 0.22 -0.15 0.02 -0.04 1.79 1.83 2fx5A1 LYS 114 HG2 0.05 0.07 -0.37 -0.04 1.46 1.16 2fx5A1 LYS 114 HG3 0.05 -0.07 -0.11 -0.04 1.46 1.29 2fx5A1 LYS 114 HD2 0.05 -0.06 -0.18 -0.04 1.69 1.46 2fx5A1 LYS 114 HD3 0.03 0.09 -0.37 -0.04 1.68 1.38 2fx5A1 LYS 114 HE2 0.01 0.11 -0.11 -0.04 2.99 2.96 2fx5A1 LYS 114 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 2fx5A1 LEU 115 H 0.07 0.08 0.09 -0.55 8.37 8.06 2fx5A1 LEU 115 HA 0.14 0.22 0.85 -0.75 4.35 4.80 2fx5A1 LEU 115 HB2 0.03 -0.07 -0.01 -0.04 1.64 1.54 2fx5A1 LEU 115 HB3 0.04 0.05 -0.03 -0.04 1.64 1.66 2fx5A1 LEU 115 HG 0.12 0.05 0.01 -0.04 1.64 1.78 2fx5A1 LEU 115 HD13 -0.14 -0.00 -0.07 -0.04 0.93 0.68 2fx5A1 LEU 115 HD23 0.18 0.02 -0.14 -0.04 0.89 0.91 2fx5A1 ASN 116 H 0.07 0.80 -0.12 -0.55 8.53 8.73 2fx5A1 ASN 116 HA 0.01 0.19 0.71 -0.75 4.76 4.91 2fx5A1 ASN 116 HB2 0.02 0.21 -0.21 -0.04 2.88 2.85 2fx5A1 ASN 116 HB3 0.04 0.06 -0.11 -0.04 2.79 2.75 2fx5A1 ASN 116 HD21 -0.00 -0.05 -0.17 -0.04 7.03 6.77 2fx5A1 ASN 116 HD22 0.02 0.12 -0.17 -0.04 7.74 7.67 2fx5A1 THR 117 H 0.00 0.28 -0.14 -0.55 8.28 7.87 2fx5A1 THR 117 HA -0.00 0.10 0.28 -0.75 4.39 4.02 2fx5A1 THR 117 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 2fx5A1 THR 117 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.03 2fx5A1 GLY 118 H -0.00 0.02 -0.57 -0.55 8.43 7.33 2fx5A1 GLY 118 HA2 -0.01 0.08 0.58 -0.51 4.01 4.15 2fx5A1 GLY 118 HA3 -0.01 0.05 -0.11 -0.51 4.01 3.42 2fx5A1 ARG 119 H 0.00 0.41 -0.33 -0.55 8.46 7.99 2fx5A1 ARG 119 HA -0.01 0.18 0.93 -0.75 4.34 4.69 2fx5A1 ARG 119 HB2 0.02 0.02 0.25 -0.04 1.90 2.15 2fx5A1 ARG 119 HB3 0.01 -0.00 0.18 -0.04 1.80 1.94 2fx5A1 ARG 119 HG2 -0.03 0.09 0.02 -0.04 1.67 1.71 2fx5A1 ARG 119 HG3 -0.01 -0.19 -0.29 -0.04 1.67 1.14 2fx5A1 ARG 119 HD2 0.01 -0.05 0.06 -0.04 3.22 3.19 2fx5A1 ARG 119 HD3 -0.02 0.37 0.18 -0.04 3.22 3.71 2fx5A1 VAL 120 H -0.01 0.29 0.09 -0.55 8.24 8.06 2fx5A1 VAL 120 HA -0.04 0.31 1.13 -0.75 4.13 4.78 2fx5A1 VAL 120 HB -0.01 0.13 0.10 -0.04 2.12 2.30 2fx5A1 VAL 120 HG13 -0.02 -0.05 -0.16 -0.04 0.97 0.70 2fx5A1 VAL 120 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 2fx5A1 GLY 121 H -0.14 0.68 0.45 -0.55 8.43 8.88 2fx5A1 GLY 121 HA2 0.05 0.30 0.99 -0.51 4.01 4.83 2fx5A1 GLY 121 HA3 -0.20 -0.01 0.33 -0.51 4.01 3.62 2fx5A1 THR 122 H 0.14 0.49 0.39 -0.55 8.28 8.75 2fx5A1 THR 122 HA 0.00 0.18 1.12 -0.75 4.39 4.94 2fx5A1 THR 122 HB 0.01 -0.07 0.13 -0.04 4.32 4.34 2fx5A1 THR 122 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 2fx5A1 SER 123 H 0.07 0.59 0.37 -0.55 8.46 8.95 2fx5A1 SER 123 HA 0.10 0.06 0.31 -0.75 4.49 4.21 2fx5A1 SER 123 HB2 0.49 0.09 -0.13 -0.04 3.95 4.36 2fx5A1 SER 123 HB3 0.72 -0.06 -0.08 -0.04 3.93 4.47 2fx5A1 GLY 124 H -0.15 0.38 0.28 -0.55 8.43 8.39 2fx5A1 GLY 124 HA2 -2.31 0.09 0.35 -0.51 4.01 1.62 2fx5A1 GLY 124 HA3 -0.71 0.18 0.05 -0.51 4.01 3.02 2fx5A1 HIS 125 H -0.78 0.45 0.09 -0.55 8.41 7.62 2fx5A1 HIS 125 HA -0.19 0.49 0.93 -0.75 4.63 5.10 2fx5A1 HIS 125 HB2 -0.04 0.06 -0.01 -0.04 3.26 3.22 2fx5A1 HIS 125 HB3 -0.17 -0.16 0.10 -0.04 3.20 2.93 2fx5A1 HIS 125 HD2 -0.14 0.24 0.07 -0.04 6.97 7.09 2fx5A1 HIS 125 HE1 -0.24 0.07 0.09 -0.04 7.75 7.63 2fx5A1 SER 126 H -0.18 0.69 0.10 -0.55 8.46 8.52 2fx5A1 SER 126 HA -0.05 0.23 0.43 -0.75 4.49 4.35 2fx5A1 SER 126 HB2 -0.23 0.13 0.10 -0.04 3.95 3.91 2fx5A1 SER 126 HB3 -0.58 -0.02 -0.46 -0.04 3.93 2.84 2fx5A1 GLN 127 H -0.08 0.05 0.33 -0.55 8.47 8.22 2fx5A1 GLN 127 HA 0.05 0.20 0.67 -0.75 4.36 4.53 2fx5A1 GLN 127 HB2 -0.04 0.02 0.23 -0.04 2.15 2.33 2fx5A1 GLN 127 HB3 -0.04 0.01 0.22 -0.04 2.02 2.17 2fx5A1 GLN 127 HG2 -0.01 -0.10 -0.20 -0.04 2.40 2.05 2fx5A1 GLN 127 HG3 0.04 0.26 0.21 -0.04 2.39 2.86 2fx5A1 GLN 127 HE21 -0.01 0.04 0.14 -0.04 6.97 7.09 2fx5A1 GLN 127 HE22 -0.04 -0.03 0.16 -0.04 7.69 7.75 2fx5A1 GLY 128 H -0.14 0.42 -0.15 -0.55 8.43 8.01 2fx5A1 GLY 128 HA2 -0.17 -0.02 0.23 -0.51 4.01 3.54 2fx5A1 GLY 128 HA3 -0.33 0.21 -0.17 -0.51 4.01 3.21 2fx5A1 GLY 129 H -0.19 0.25 -1.14 -0.55 8.43 6.80 2fx5A1 GLY 129 HA2 -0.20 0.06 0.26 -0.51 4.01 3.62 2fx5A1 GLY 129 HA3 -0.15 0.09 -0.08 -0.51 4.01 3.35 2fx5A1 GLY 130 H -0.09 0.30 -0.34 -0.55 8.43 7.76 2fx5A1 GLY 130 HA2 -0.11 0.06 0.32 -0.51 4.01 3.77 2fx5A1 GLY 130 HA3 -0.04 0.20 0.29 -0.51 4.01 3.95 2fx5A1 GLY 131 H -0.05 0.39 -0.14 -0.55 8.43 8.09 2fx5A1 GLY 131 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 2fx5A1 GLY 131 HA3 -0.06 0.11 0.23 -0.51 4.01 3.78 2fx5A1 SER 132 H -0.10 0.28 -0.58 -0.55 8.46 7.52 2fx5A1 SER 132 HA -0.04 0.04 0.39 -0.75 4.49 4.13 2fx5A1 SER 132 HB2 -0.02 -0.07 -0.22 -0.04 3.95 3.60 2fx5A1 SER 132 HB3 -0.12 0.10 -0.26 -0.04 3.93 3.60 2fx5A1 ILE 133 H -0.01 0.31 -0.28 -0.55 8.25 7.72 2fx5A1 ILE 133 HA 0.01 0.10 0.44 -0.75 4.18 3.97 2fx5A1 ILE 133 HB 0.17 0.11 0.05 -0.04 1.89 2.18 2fx5A1 ILE 133 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.39 2fx5A1 ILE 133 HG13 -0.03 0.09 0.04 -0.04 1.21 1.26 2fx5A1 ILE 133 HG23 0.06 0.00 -0.24 -0.04 0.93 0.71 2fx5A1 ILE 133 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.61 2fx5A1 MET 134 H 0.03 0.46 -0.15 -0.55 8.47 8.25 2fx5A1 MET 134 HA -0.06 0.02 0.37 -0.75 4.52 4.09 2fx5A1 MET 134 HB2 -0.02 -0.02 -0.13 -0.04 2.15 1.94 2fx5A1 MET 134 HB3 -0.05 0.07 -0.06 -0.04 2.03 1.95 2fx5A1 MET 134 HG2 -0.01 0.11 0.04 -0.04 2.63 2.73 2fx5A1 MET 134 HG3 -0.03 0.27 0.05 -0.04 2.56 2.80 2fx5A1 MET 134 HE3 -0.09 0.06 0.10 -0.04 2.10 2.13 2fx5A1 ALA 135 H -0.01 0.48 -0.25 -0.55 8.40 8.06 2fx5A1 ALA 135 HA -0.01 0.02 0.49 -0.75 4.34 4.08 2fx5A1 ALA 135 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 2fx5A1 GLY 136 H 0.00 0.24 -0.56 -0.55 8.43 7.57 2fx5A1 GLY 136 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2fx5A1 GLY 136 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2fx5A1 GLN 137 H -0.01 0.14 -0.85 -0.55 8.47 7.20 2fx5A1 GLN 137 HA -0.01 0.31 0.42 -0.75 4.36 4.33 2fx5A1 GLN 137 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.08 2fx5A1 GLN 137 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 2fx5A1 GLN 137 HG2 -0.03 0.11 -0.04 -0.04 2.40 2.40 2fx5A1 GLN 137 HG3 -0.03 0.08 0.00 -0.04 2.39 2.40 2fx5A1 GLN 137 HE21 -0.06 -0.17 0.04 -0.04 6.97 6.74 2fx5A1 GLN 137 HE22 -0.05 0.42 0.17 -0.04 7.69 8.19 2fx5A1 ASP 138 H -0.00 0.36 -0.17 -0.55 8.40 8.03 2fx5A1 ASP 138 HA -0.01 0.01 0.54 -0.75 4.63 4.43 2fx5A1 ASP 138 HB2 -0.00 0.01 0.16 -0.04 2.71 2.83 2fx5A1 ASP 138 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 2fx5A1 THR 139 H -0.00 0.11 0.14 -0.55 8.28 7.97 2fx5A1 THR 139 HA 0.00 0.22 0.26 -0.75 4.39 4.11 2fx5A1 THR 139 HB -0.00 0.08 -0.07 -0.04 4.32 4.29 2fx5A1 THR 139 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 2fx5A1 ARG 140 H -0.00 -0.06 -0.48 -0.55 8.46 7.37 2fx5A1 ARG 140 HA -0.00 0.05 0.57 -0.75 4.34 4.20 2fx5A1 ARG 140 HB2 -0.00 -0.06 -0.04 -0.04 1.90 1.76 2fx5A1 ARG 140 HB3 -0.00 0.03 0.01 -0.04 1.80 1.79 2fx5A1 ARG 140 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 2fx5A1 ARG 140 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 2fx5A1 ARG 140 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 2fx5A1 ARG 140 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2fx5A1 VAL 141 H 0.00 0.49 -0.29 -0.55 8.24 7.90 2fx5A1 VAL 141 HA 0.01 0.04 0.55 -0.75 4.13 3.98 2fx5A1 VAL 141 HB 0.01 0.23 0.08 -0.04 2.12 2.40 2fx5A1 VAL 141 HG13 0.04 -0.04 -0.22 -0.04 0.97 0.70 2fx5A1 VAL 141 HG23 0.01 -0.04 -0.16 -0.04 0.95 0.71 2fx5A1 ARG 142 H 0.01 0.57 0.35 -0.55 8.46 8.85 2fx5A1 ARG 142 HA 0.01 0.15 0.63 -0.75 4.34 4.37 2fx5A1 ARG 142 HB2 -0.01 0.03 0.15 -0.04 1.90 2.04 2fx5A1 ARG 142 HB3 -0.00 0.05 0.14 -0.04 1.80 1.95 2fx5A1 ARG 142 HG2 -0.04 0.02 0.09 -0.04 1.67 1.70 2fx5A1 ARG 142 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 2fx5A1 ARG 142 HD2 -0.03 -0.07 0.11 -0.04 3.22 3.19 2fx5A1 ARG 142 HD3 -0.01 0.04 0.19 -0.04 3.22 3.41 2fx5A1 THR 143 H 0.08 0.22 0.17 -0.55 8.28 8.19 2fx5A1 THR 143 HA 0.17 0.23 0.46 -0.75 4.39 4.50 2fx5A1 THR 143 HB 0.02 0.11 -0.33 -0.04 4.32 4.07 2fx5A1 THR 143 HG23 0.21 -0.04 -0.18 -0.04 1.22 1.17 2fx5A1 THR 144 H 0.27 0.60 0.32 -0.55 8.28 8.91 2fx5A1 THR 144 HA 0.20 0.14 0.96 -0.75 4.39 4.94 2fx5A1 THR 144 HB 0.05 -0.10 -0.06 -0.04 4.32 4.17 2fx5A1 THR 144 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 2fx5A1 ALA 145 H 0.11 0.40 0.12 -0.55 8.40 8.48 2fx5A1 ALA 145 HA -0.30 0.32 0.75 -0.75 4.34 4.36 2fx5A1 ALA 145 HB3 -0.34 -0.01 0.13 -0.04 1.41 1.14 2fx5A1 PRO 146 HA -0.10 -0.06 0.64 -0.51 4.44 4.41 2fx5A1 PRO 146 HB2 -0.13 -0.04 -0.05 -0.04 2.28 2.02 2fx5A1 PRO 146 HB3 -0.11 0.18 0.07 -0.04 2.02 2.12 2fx5A1 PRO 146 HG2 -0.12 0.01 0.00 -0.04 2.03 1.89 2fx5A1 PRO 146 HG3 -0.07 0.06 -0.04 -0.04 2.03 1.94 2fx5A1 PRO 146 HD2 -0.17 0.31 -0.05 -0.04 3.68 3.73 2fx5A1 PRO 146 HD3 -0.06 0.06 -0.23 -0.04 3.65 3.37 2fx5A1 ILE 147 H -0.11 0.64 0.39 -0.55 8.25 8.62 2fx5A1 ILE 147 HA -0.26 0.16 0.90 -0.75 4.18 4.22 2fx5A1 ILE 147 HB 0.01 -0.04 0.19 -0.04 1.89 2.00 2fx5A1 ILE 147 HG12 -0.10 0.09 -0.14 -0.04 1.49 1.30 2fx5A1 ILE 147 HG13 0.09 0.07 0.08 -0.04 1.21 1.40 2fx5A1 ILE 147 HG23 -0.47 -0.02 -0.09 -0.04 0.93 0.30 2fx5A1 ILE 147 HD13 0.34 -0.02 -0.07 -0.04 0.88 1.09 2fx5A1 GLN 148 H -0.15 0.72 0.19 -0.55 8.47 8.68 2fx5A1 GLN 148 HA 0.00 0.07 0.44 -0.75 4.36 4.12 2fx5A1 GLN 148 HB2 0.10 0.02 0.09 -0.04 2.15 2.32 2fx5A1 GLN 148 HB3 0.17 -0.08 0.20 -0.04 2.02 2.26 2fx5A1 GLN 148 HG2 0.04 -0.07 -0.09 -0.04 2.40 2.24 2fx5A1 GLN 148 HG3 -0.22 0.02 -0.27 -0.04 2.39 1.88 2fx5A1 GLN 148 HE21 0.17 0.25 -0.21 -0.04 6.97 7.14 2fx5A1 GLN 148 HE22 0.23 0.01 -0.22 -0.04 7.69 7.66 2fx5A1 PRO 149 HA -0.08 0.03 0.30 -0.51 4.44 4.17 2fx5A1 PRO 149 HB2 -0.18 0.08 -0.41 -0.04 2.28 1.74 2fx5A1 PRO 149 HB3 -0.13 -0.02 -0.33 -0.04 2.02 1.49 2fx5A1 PRO 149 HG2 -0.16 0.04 -0.17 -0.04 2.03 1.70 2fx5A1 PRO 149 HG3 -0.16 0.12 -0.11 -0.04 2.03 1.84 2fx5A1 PRO 149 HD2 -0.08 0.12 0.11 -0.04 3.68 3.78 2fx5A1 PRO 149 HD3 -0.11 0.16 -0.33 -0.04 3.65 3.33 2fx5A1 TYR 150 H 0.00 0.49 0.02 -0.55 8.29 8.25 2fx5A1 TYR 150 HA -0.11 0.10 0.69 -0.75 4.56 4.49 2fx5A1 TYR 150 HB2 -0.09 -0.04 -0.06 -0.04 3.06 2.83 2fx5A1 TYR 150 HB3 -0.10 -0.04 -0.08 -0.04 2.98 2.73 2fx5A1 TYR 150 HD2 -0.08 0.05 -0.10 -0.04 7.15 6.98 2fx5A1 TYR 150 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.68 2fx5A1 THR 151 H -0.47 0.16 0.08 -0.55 8.28 7.50 2fx5A1 THR 151 HA -0.56 0.23 0.89 -0.75 4.39 4.20 2fx5A1 THR 151 HB -0.81 -0.02 0.06 -0.04 4.32 3.51 2fx5A1 THR 151 HG23 -0.54 -0.01 -0.27 -0.04 1.22 0.36 2fx5A1 LEU 152 H -1.00 -0.02 -0.01 -0.55 8.37 6.79 2fx5A1 LEU 152 HA -0.21 0.20 0.46 -0.75 4.35 4.04 2fx5A1 LEU 152 HB2 -0.61 -0.07 0.04 -0.04 1.64 0.95 2fx5A1 LEU 152 HB3 -0.15 0.03 0.08 -0.04 1.64 1.55 2fx5A1 LEU 152 HG -0.29 -0.04 -0.10 -0.04 1.64 1.16 2fx5A1 LEU 152 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.79 2fx5A1 LEU 152 HD23 -0.12 0.03 0.00 -0.04 0.89 0.77 2fx5A1 GLY 153 H -0.15 0.27 -0.30 -0.55 8.43 7.70 2fx5A1 GLY 153 HA2 0.04 0.15 0.29 -0.51 4.01 3.98 2fx5A1 GLY 153 HA3 0.10 0.02 0.39 -0.51 4.01 4.01 2fx5A1 LEU 154 H 0.10 0.20 0.11 -0.55 8.37 8.24 2fx5A1 LEU 154 HA 0.06 0.07 0.31 -0.75 4.35 4.03 2fx5A1 LEU 154 HB2 0.21 0.11 -0.13 -0.04 1.64 1.78 2fx5A1 LEU 154 HB3 0.05 -0.05 0.20 -0.04 1.64 1.80 2fx5A1 LEU 154 HG 0.12 -0.01 -0.05 -0.04 1.64 1.66 2fx5A1 LEU 154 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.59 2fx5A1 LEU 154 HD23 -0.00 0.02 0.05 -0.04 0.89 0.91 2fx5A1 GLY 155 H 0.05 0.09 -0.17 -0.55 8.43 7.85 2fx5A1 GLY 155 HA2 0.02 0.04 0.19 -0.51 4.01 3.74 2fx5A1 GLY 155 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 2fx5A1 HIS 156 H 0.12 0.18 -0.52 -0.55 8.41 7.64 2fx5A1 HIS 156 HA -0.03 0.16 0.32 -0.75 4.63 4.32 2fx5A1 HIS 156 HB2 -0.04 0.07 0.02 -0.04 3.26 3.27 2fx5A1 HIS 156 HB3 -0.07 0.03 -0.11 -0.04 3.20 3.01 2fx5A1 HIS 156 HD2 -0.09 -0.01 -0.25 -0.04 6.97 6.57 2fx5A1 HIS 156 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.59 2fx5A1 ASP 157 H -0.61 0.27 0.10 -0.55 8.40 7.61 2fx5A1 ASP 157 HA -0.13 0.08 0.69 -0.75 4.63 4.52 2fx5A1 ASP 157 HB2 -0.11 0.10 -0.03 -0.04 2.71 2.63 2fx5A1 ASP 157 HB3 -0.18 0.06 0.17 -0.04 2.70 2.70 2fx5A1 SER 158 H -0.06 0.23 0.01 -0.55 8.46 8.10 2fx5A1 SER 158 HA 0.02 0.10 0.32 -0.75 4.49 4.18 2fx5A1 SER 158 HB2 0.00 0.06 0.05 -0.04 3.95 4.02 2fx5A1 SER 158 HB3 0.05 0.07 0.04 -0.04 3.93 4.04 2fx5A1 ALA 159 H -0.08 0.02 -0.46 -0.55 8.40 7.34 2fx5A1 ALA 159 HA -0.05 0.10 0.29 -0.75 4.34 3.93 2fx5A1 ALA 159 HB3 -0.05 0.01 0.00 -0.04 1.41 1.33 2fx5A1 SER 160 H -0.14 0.40 -0.32 -0.55 8.46 7.86 2fx5A1 SER 160 HA -0.06 0.10 0.33 -0.75 4.49 4.11 2fx5A1 SER 160 HB2 -0.08 0.11 0.00 -0.04 3.95 3.95 2fx5A1 SER 160 HB3 -0.15 -0.08 0.10 -0.04 3.93 3.76 2fx5A1 GLN 161 H -0.04 0.42 -0.46 -0.55 8.47 7.85 2fx5A1 GLN 161 HA -0.01 0.05 0.27 -0.75 4.36 3.91 2fx5A1 GLN 161 HB2 -0.03 0.12 -0.00 -0.04 2.15 2.19 2fx5A1 GLN 161 HB3 -0.04 0.03 -0.00 -0.04 2.02 1.96 2fx5A1 GLN 161 HG2 0.05 -0.05 -0.06 -0.04 2.40 2.30 2fx5A1 GLN 161 HG3 0.09 -0.07 -0.04 -0.04 2.39 2.33 2fx5A1 GLN 161 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 2fx5A1 GLN 161 HE22 0.56 -0.04 -0.09 -0.04 7.69 8.08 2fx5A1 ARG 162 H -0.04 0.31 -0.36 -0.55 8.46 7.83 2fx5A1 ARG 162 HA -0.03 0.18 0.71 -0.75 4.34 4.44 2fx5A1 ARG 162 HB2 -0.03 0.08 0.06 -0.04 1.90 1.97 2fx5A1 ARG 162 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.84 2fx5A1 ARG 162 HG2 -0.04 0.33 -0.03 -0.04 1.67 1.88 2fx5A1 ARG 162 HG3 -0.04 -0.10 -0.04 -0.04 1.67 1.45 2fx5A1 ARG 162 HD2 -0.03 -0.09 0.00 -0.04 3.22 3.07 2fx5A1 ARG 162 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 2fx5A1 ARG 163 H -0.02 0.33 -0.36 -0.55 8.46 7.85 2fx5A1 ARG 163 HA -0.01 0.23 0.85 -0.75 4.34 4.65 2fx5A1 ARG 163 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.93 2fx5A1 ARG 163 HB3 -0.02 -0.00 0.14 -0.04 1.80 1.88 2fx5A1 ARG 163 HG2 -0.02 0.08 -0.30 -0.04 1.67 1.39 2fx5A1 ARG 163 HG3 -0.03 0.22 -0.15 -0.04 1.67 1.67 2fx5A1 ARG 163 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2fx5A1 ARG 163 HD3 -0.03 -0.07 -0.08 -0.04 3.22 3.01 2fx5A1 GLN 164 H -0.01 0.01 -0.21 -0.55 8.47 7.72 2fx5A1 GLN 164 HA 0.01 0.14 0.23 -0.75 4.36 3.98 2fx5A1 GLN 164 HB2 0.01 -0.08 -0.05 -0.04 2.15 1.99 2fx5A1 GLN 164 HB3 0.03 0.09 -0.02 -0.04 2.02 2.08 2fx5A1 GLN 164 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 2fx5A1 GLN 164 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 2fx5A1 GLN 164 HE21 -0.00 0.38 -0.10 -0.04 6.97 7.21 2fx5A1 GLN 164 HE22 -0.01 0.38 -0.15 -0.04 7.69 7.87 2fx5A1 GLN 165 H 0.02 0.29 0.20 -0.55 8.47 8.44 2fx5A1 GLN 165 HA 0.01 0.10 0.73 -0.75 4.36 4.44 2fx5A1 GLN 165 HB2 0.02 0.20 0.12 -0.04 2.15 2.45 2fx5A1 GLN 165 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2fx5A1 GLN 165 HG2 0.00 0.05 -0.20 -0.04 2.40 2.22 2fx5A1 GLN 165 HG3 0.00 -0.06 -0.51 -0.04 2.39 1.78 2fx5A1 GLN 165 HE21 -0.00 -0.14 -0.07 -0.04 6.97 6.72 2fx5A1 GLN 165 HE22 -0.00 0.28 -0.05 -0.04 7.69 7.87 2fx5A1 GLY 166 H 0.05 0.03 0.02 -0.55 8.43 7.98 2fx5A1 GLY 166 HA2 0.05 0.13 0.82 -0.51 4.01 4.49 2fx5A1 GLY 166 HA3 0.05 0.37 0.24 -0.51 4.01 4.17 2fx5A1 PRO 167 HA 0.18 0.19 0.46 -0.51 4.44 4.75 2fx5A1 PRO 167 HB2 0.48 -0.05 -0.04 -0.04 2.28 2.63 2fx5A1 PRO 167 HB3 0.22 0.01 0.12 -0.04 2.02 2.33 2fx5A1 PRO 167 HG2 0.03 -0.01 0.14 -0.04 2.03 2.15 2fx5A1 PRO 167 HG3 0.07 -0.00 0.11 -0.04 2.03 2.17 2fx5A1 PRO 167 HD2 0.05 0.40 0.37 -0.04 3.68 4.46 2fx5A1 PRO 167 HD3 0.06 0.11 0.26 -0.04 3.65 4.04 2fx5A1 MET 168 H 0.21 0.55 0.34 -0.55 8.47 9.02 2fx5A1 MET 168 HA 0.15 0.24 0.97 -0.75 4.52 5.12 2fx5A1 MET 168 HB2 0.07 0.08 0.00 -0.04 2.15 2.26 2fx5A1 MET 168 HB3 0.07 0.02 0.15 -0.04 2.03 2.22 2fx5A1 MET 168 HG2 -0.03 -0.08 -0.37 -0.04 2.63 2.10 2fx5A1 MET 168 HG3 -0.02 -0.01 -0.13 -0.04 2.56 2.36 2fx5A1 MET 168 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.98 2fx5A1 PHE 169 H -0.39 0.68 0.30 -0.55 8.34 8.37 2fx5A1 PHE 169 HA -0.71 0.20 0.93 -0.75 4.62 4.29 2fx5A1 PHE 169 HB2 -3.63 0.00 0.11 -0.04 3.15 -0.41 2fx5A1 PHE 169 HB3 -1.61 -0.00 0.29 -0.04 3.06 1.70 2fx5A1 PHE 169 HD2 -0.42 0.18 -0.01 -0.04 7.28 6.99 2fx5A1 PHE 169 HE2 0.13 -0.10 -0.32 -0.04 7.38 7.05 2fx5A1 PHE 169 HZ -0.16 -0.07 -0.12 -0.04 7.32 6.93 2fx5A1 LEU 170 H 0.16 0.53 0.12 -0.55 8.37 8.64 2fx5A1 LEU 170 HA -0.15 0.12 0.66 -0.75 4.35 4.22 2fx5A1 LEU 170 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 2fx5A1 LEU 170 HB3 0.03 -0.12 0.08 -0.04 1.64 1.59 2fx5A1 LEU 170 HG -0.18 0.02 -0.07 -0.04 1.64 1.37 2fx5A1 LEU 170 HD13 -0.86 0.01 -0.08 -0.04 0.93 -0.04 2fx5A1 LEU 170 HD23 -0.21 0.00 -0.05 -0.04 0.89 0.60 2fx5A1 MET 171 H -0.17 0.55 0.37 -0.55 8.47 8.68 2fx5A1 MET 171 HA 0.28 0.39 0.93 -0.75 4.52 5.38 2fx5A1 MET 171 HB2 -0.33 0.08 0.24 -0.04 2.15 2.10 2fx5A1 MET 171 HB3 -0.27 -0.10 0.06 -0.04 2.03 1.68 2fx5A1 MET 171 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.54 2fx5A1 MET 171 HG3 -1.31 0.06 -0.38 -0.04 2.56 0.90 2fx5A1 MET 171 HE3 -0.71 0.04 -0.13 -0.04 2.10 1.26 2fx5A1 SER 172 H 0.37 0.52 0.47 -0.55 8.46 9.27 2fx5A1 SER 172 HA 0.11 0.02 0.73 -0.75 4.49 4.60 2fx5A1 SER 172 HB2 0.24 -0.04 0.15 -0.04 3.95 4.27 2fx5A1 SER 172 HB3 0.29 0.08 -0.09 -0.04 3.93 4.18 2fx5A1 GLY 173 H 0.12 0.22 0.18 -0.55 8.43 8.40 2fx5A1 GLY 173 HA2 0.04 0.29 0.97 -0.51 4.01 4.80 2fx5A1 GLY 173 HA3 0.10 0.02 0.27 -0.51 4.01 3.90 2fx5A1 GLY 174 H -0.12 0.87 0.28 -0.55 8.43 8.92 2fx5A1 GLY 174 HA2 -0.04 0.08 0.44 -0.51 4.01 3.98 2fx5A1 GLY 174 HA3 -0.15 -0.12 0.39 -0.51 4.01 3.62 2fx5A1 GLY 175 H -0.02 0.37 -0.41 -0.55 8.43 7.82 2fx5A1 GLY 175 HA2 0.01 0.19 0.73 -0.51 4.01 4.42 2fx5A1 GLY 175 HA3 0.01 0.13 0.08 -0.51 4.01 3.72 2fx5A1 ASP 176 H -0.02 0.47 -0.45 -0.55 8.40 7.84 2fx5A1 ASP 176 HA -0.14 -0.22 0.67 -0.75 4.63 4.18 2fx5A1 ASP 176 HB2 0.04 0.01 -0.04 -0.04 2.71 2.67 2fx5A1 ASP 176 HB3 -0.01 0.24 0.18 -0.04 2.70 3.07 2fx5A1 THR 177 H -0.30 0.14 0.22 -0.55 8.28 7.79 2fx5A1 THR 177 HA -1.47 0.22 0.77 -0.75 4.39 3.15 2fx5A1 THR 177 HB -0.13 0.03 0.14 -0.04 4.32 4.32 2fx5A1 THR 177 HG23 -0.03 0.06 -0.17 -0.04 1.22 1.04 2fx5A1 ILE 178 H -0.52 -0.10 -0.14 -0.55 8.25 6.93 2fx5A1 ILE 178 HA -0.33 0.34 1.04 -0.75 4.18 4.47 2fx5A1 ILE 178 HB -0.24 0.12 0.15 -0.04 1.89 1.87 2fx5A1 ILE 178 HG12 -0.96 -0.03 0.03 -0.04 1.49 0.49 2fx5A1 ILE 178 HG13 -0.59 0.05 -0.29 -0.04 1.21 0.35 2fx5A1 ILE 178 HG23 -0.24 -0.00 -0.04 -0.04 0.93 0.61 2fx5A1 ILE 178 HD13 -0.22 0.01 0.02 -0.04 0.88 0.65 2fx5A1 ALA 179 H -0.48 0.00 -0.09 -0.55 8.40 7.29 2fx5A1 ALA 179 HA 0.09 0.18 0.73 -0.75 4.34 4.59 2fx5A1 ALA 179 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 2fx5A1 PHE 180 H 0.04 0.24 -0.41 -0.55 8.34 7.65 2fx5A1 PHE 180 HA 0.02 0.35 0.36 -0.75 4.62 4.60 2fx5A1 PHE 180 HB2 0.02 -0.05 0.08 -0.04 3.15 3.15 2fx5A1 PHE 180 HB3 0.06 -0.07 -0.01 -0.04 3.06 3.00 2fx5A1 PHE 180 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 2fx5A1 PHE 180 HE2 0.00 0.02 0.02 -0.04 7.38 7.38 2fx5A1 PHE 180 HZ -0.00 0.01 0.07 -0.04 7.32 7.35 2fx5A1 PRO 181 HA 0.11 0.06 0.49 -0.51 4.44 4.58 2fx5A1 PRO 181 HB2 0.28 0.06 0.04 -0.04 2.28 2.62 2fx5A1 PRO 181 HB3 0.33 0.02 0.08 -0.04 2.02 2.41 2fx5A1 PRO 181 HG2 0.13 0.11 0.09 -0.04 2.03 2.32 2fx5A1 PRO 181 HG3 0.13 -0.05 0.18 -0.04 2.03 2.24 2fx5A1 PRO 181 HD2 0.21 0.12 0.27 -0.04 3.68 4.23 2fx5A1 PRO 181 HD3 0.06 0.23 0.28 -0.04 3.65 4.18 2fx5A1 TYR 182 H 0.29 0.18 -0.11 -0.55 8.29 8.11 2fx5A1 TYR 182 HA 0.12 0.08 0.41 -0.75 4.56 4.41 2fx5A1 TYR 182 HB2 0.08 0.02 0.07 -0.04 3.06 3.19 2fx5A1 TYR 182 HB3 0.03 -0.01 -0.03 -0.04 2.98 2.93 2fx5A1 TYR 182 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.06 2fx5A1 TYR 182 HE2 0.03 0.02 -0.03 -0.04 6.85 6.84 2fx5A1 LEU 183 H 0.11 0.11 -0.34 -0.55 8.37 7.70 2fx5A1 LEU 183 HA -0.19 0.22 0.84 -0.75 4.35 4.46 2fx5A1 LEU 183 HB2 0.05 0.03 0.00 -0.04 1.64 1.68 2fx5A1 LEU 183 HB3 -0.05 0.00 0.00 -0.04 1.64 1.55 2fx5A1 LEU 183 HG 0.06 -0.09 -0.09 -0.04 1.64 1.48 2fx5A1 LEU 183 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 2fx5A1 LEU 183 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 2fx5A1 ASN 184 H -0.03 0.34 -0.04 -0.55 8.53 8.25 2fx5A1 ASN 184 HA -0.21 0.16 0.82 -0.75 4.76 4.78 2fx5A1 ASN 184 HB2 -0.06 0.16 -0.12 -0.04 2.88 2.83 2fx5A1 ASN 184 HB3 -0.17 0.16 0.00 -0.04 2.79 2.75 2fx5A1 ASN 184 HD21 0.02 0.00 -0.07 -0.04 7.03 6.95 2fx5A1 ASN 184 HD22 0.06 0.42 -0.23 -0.04 7.74 7.95 2fx5A1 ALA 185 H -0.12 0.38 0.18 -0.55 8.40 8.30 2fx5A1 ALA 185 HA -0.32 0.15 0.73 -0.75 4.34 4.15 2fx5A1 ALA 185 HB3 -0.19 0.01 0.03 -0.04 1.41 1.23 2fx5A1 GLN 186 H -0.21 0.50 0.14 -0.55 8.47 8.34 2fx5A1 GLN 186 HA -0.66 0.04 0.34 -0.75 4.36 3.33 2fx5A1 GLN 186 HB2 0.15 -0.08 0.07 -0.04 2.15 2.25 2fx5A1 GLN 186 HB3 -0.33 0.25 0.12 -0.04 2.02 2.02 2fx5A1 GLN 186 HG2 -0.07 0.05 -0.10 -0.04 2.40 2.24 2fx5A1 GLN 186 HG3 0.15 -0.02 0.01 -0.04 2.39 2.48 2fx5A1 GLN 186 HE21 0.33 -0.01 -0.03 -0.04 6.97 7.21 2fx5A1 GLN 186 HE22 0.33 0.03 -0.03 -0.04 7.69 7.98 2fx5A1 PRO 187 HA -0.14 0.08 0.31 -0.51 4.44 4.18 2fx5A1 PRO 187 HB2 -0.15 0.06 -0.25 -0.04 2.28 1.90 2fx5A1 PRO 187 HB3 -0.14 0.03 -0.04 -0.04 2.02 1.82 2fx5A1 PRO 187 HG2 -0.20 0.15 -0.26 -0.04 2.03 1.68 2fx5A1 PRO 187 HG3 -0.24 0.07 -0.10 -0.04 2.03 1.73 2fx5A1 PRO 187 HD2 -0.25 -0.05 -0.85 -0.04 3.68 2.48 2fx5A1 PRO 187 HD3 -0.32 0.25 -0.20 -0.04 3.65 3.34 2fx5A1 VAL 188 H -0.23 0.19 -0.49 -0.55 8.24 7.16 2fx5A1 VAL 188 HA -0.12 0.05 0.41 -0.75 4.13 3.73 2fx5A1 VAL 188 HB -0.27 0.14 0.11 -0.04 2.12 2.07 2fx5A1 VAL 188 HG13 -0.11 -0.00 -0.12 -0.04 0.97 0.69 2fx5A1 VAL 188 HG23 -0.18 -0.00 -0.02 -0.04 0.95 0.71 2fx5A1 TYR 189 H -0.28 0.40 -0.14 -0.55 8.29 7.72 2fx5A1 TYR 189 HA -0.15 0.04 0.26 -0.75 4.56 3.97 2fx5A1 TYR 189 HB2 -0.65 -0.06 0.01 -0.04 3.06 2.32 2fx5A1 TYR 189 HB3 -0.51 0.09 0.12 -0.04 2.98 2.64 2fx5A1 TYR 189 HD2 0.09 -0.01 -0.13 -0.04 7.15 7.06 2fx5A1 TYR 189 HE2 0.14 -0.00 -0.21 -0.04 6.85 6.73 2fx5A1 ARG 190 H -0.09 0.37 -0.25 -0.55 8.46 7.94 2fx5A1 ARG 190 HA -0.17 -0.02 0.28 -0.75 4.34 3.68 2fx5A1 ARG 190 HB2 0.01 -0.03 0.04 -0.04 1.90 1.87 2fx5A1 ARG 190 HB3 -0.08 0.05 0.08 -0.04 1.80 1.81 2fx5A1 ARG 190 HG2 -0.05 0.05 -0.23 -0.04 1.67 1.40 2fx5A1 ARG 190 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2fx5A1 ARG 190 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.07 2fx5A1 ARG 190 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 2fx5A1 ARG 191 H -0.12 0.41 -0.30 -0.55 8.46 7.90 2fx5A1 ARG 191 HA -0.08 0.10 0.75 -0.75 4.34 4.35 2fx5A1 ARG 191 HB2 -0.08 0.10 -0.02 -0.04 1.90 1.86 2fx5A1 ARG 191 HB3 -0.06 -0.10 -0.16 -0.04 1.80 1.44 2fx5A1 ARG 191 HG2 -0.05 -0.06 -0.06 -0.04 1.67 1.46 2fx5A1 ARG 191 HG3 -0.07 0.02 -0.03 -0.04 1.67 1.54 2fx5A1 ARG 191 HD2 -0.06 0.01 -0.11 -0.04 3.22 3.02 2fx5A1 ARG 191 HD3 -0.05 -0.02 -0.09 -0.04 3.22 3.02 2fx5A1 ALA 192 H -0.14 0.31 -0.19 -0.55 8.40 7.83 2fx5A1 ALA 192 HA -0.05 0.24 0.47 -0.75 4.34 4.25 2fx5A1 ALA 192 HB3 -0.08 -0.02 0.02 -0.04 1.41 1.30 2fx5A1 ASN 193 H -0.03 0.16 0.25 -0.55 8.53 8.36 2fx5A1 ASN 193 HA -0.03 0.11 0.55 -0.75 4.76 4.64 2fx5A1 ASN 193 HB2 -0.01 -0.06 0.16 -0.04 2.88 2.93 2fx5A1 ASN 193 HB3 -0.02 0.01 0.15 -0.04 2.79 2.89 2fx5A1 ASN 193 HD21 0.00 0.40 -0.14 -0.04 7.03 7.25 2fx5A1 ASN 193 HD22 -0.00 -0.09 -0.06 -0.04 7.74 7.54 2fx5A1 VAL 194 H 0.00 0.06 -0.32 -0.55 8.24 7.43 2fx5A1 VAL 194 HA 0.03 0.15 0.64 -0.75 4.13 4.20 2fx5A1 VAL 194 HB 0.07 0.01 -0.28 -0.04 2.12 1.88 2fx5A1 VAL 194 HG13 0.03 -0.01 -0.50 -0.04 0.97 0.45 2fx5A1 VAL 194 HG23 0.04 0.00 -0.15 -0.04 0.95 0.81 2fx5A1 PRO 195 HA 0.08 0.17 0.54 -0.51 4.44 4.73 2fx5A1 PRO 195 HB2 0.18 -0.08 -0.03 -0.04 2.28 2.32 2fx5A1 PRO 195 HB3 0.14 -0.03 -0.26 -0.04 2.02 1.83 2fx5A1 PRO 195 HG2 0.11 0.02 0.08 -0.04 2.03 2.20 2fx5A1 PRO 195 HG3 0.09 0.11 0.11 -0.04 2.03 2.29 2fx5A1 PRO 195 HD2 0.09 0.07 0.11 -0.04 3.68 3.91 2fx5A1 PRO 195 HD3 0.06 0.18 0.16 -0.04 3.65 4.01 2fx5A1 VAL 196 H 0.12 0.60 0.44 -0.55 8.24 8.85 2fx5A1 VAL 196 HA 0.16 0.24 1.10 -0.75 4.13 4.87 2fx5A1 VAL 196 HB 0.30 -0.11 -0.18 -0.04 2.12 2.09 2fx5A1 VAL 196 HG13 0.17 -0.04 -0.16 -0.04 0.97 0.90 2fx5A1 VAL 196 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.90 2fx5A1 PHE 197 H 0.21 0.76 0.37 -0.55 8.34 9.12 2fx5A1 PHE 197 HA 0.11 0.06 0.88 -0.75 4.62 4.92 2fx5A1 PHE 197 HB2 -0.02 -0.00 -0.01 -0.04 3.15 3.07 2fx5A1 PHE 197 HB3 -0.30 0.01 0.23 -0.04 3.06 2.95 2fx5A1 PHE 197 HD2 0.03 -0.01 -0.30 -0.04 7.28 6.97 2fx5A1 PHE 197 HE2 -0.06 0.05 -0.07 -0.04 7.38 7.26 2fx5A1 PHE 197 HZ -0.19 -0.07 -0.11 -0.04 7.32 6.91 2fx5A1 TRP 198 H 0.03 0.87 0.34 -0.55 7.97 8.66 2fx5A1 TRP 198 HA 0.15 0.23 0.97 -0.75 4.62 5.22 2fx5A1 TRP 198 HB2 -0.01 -0.02 -0.01 -0.04 3.23 3.14 2fx5A1 TRP 198 HB3 -0.37 0.05 0.25 -0.04 3.23 3.12 2fx5A1 TRP 198 HD1 0.08 0.37 -0.18 -0.04 7.22 7.46 2fx5A1 TRP 198 HE1 0.02 -0.13 -0.28 -0.04 10.20 9.77 2fx5A1 TRP 198 HE3 -1.15 0.06 -0.06 -0.04 7.59 6.41 2fx5A1 TRP 198 HZ2 -0.00 -0.11 -0.16 -0.04 7.44 7.12 2fx5A1 TRP 198 HZ3 -0.18 0.03 -0.06 -0.04 7.13 6.87 2fx5A1 TRP 198 HH2 0.00 -0.05 -0.10 -0.04 7.19 7.01 2fx5A1 GLY 199 H 0.72 0.69 0.28 -0.55 8.43 9.58 2fx5A1 GLY 199 HA2 0.26 0.22 0.85 -0.51 4.01 4.83 2fx5A1 GLY 199 HA3 0.71 -0.03 0.25 -0.51 4.01 4.43 2fx5A1 GLU 200 H 0.02 0.71 0.21 -0.55 8.60 9.00 2fx5A1 GLU 200 HA 0.17 0.09 1.08 -0.75 4.29 4.87 2fx5A1 GLU 200 HB2 -0.39 0.04 -0.05 -0.04 2.09 1.66 2fx5A1 GLU 200 HB3 -0.24 -0.04 0.10 -0.04 1.99 1.76 2fx5A1 GLU 200 HG2 -0.13 -0.04 -0.48 -0.04 2.34 1.64 2fx5A1 GLU 200 HG3 0.04 -0.06 -0.41 -0.04 2.34 1.87 2fx5A1 ARG 201 H -0.17 0.55 0.27 -0.55 8.46 8.57 2fx5A1 ARG 201 HA -1.37 0.23 0.71 -0.75 4.34 3.16 2fx5A1 ARG 201 HB2 -2.16 0.05 0.06 -0.04 1.90 -0.19 2fx5A1 ARG 201 HB3 -0.64 -0.08 0.25 -0.04 1.80 1.29 2fx5A1 ARG 201 HG2 -0.79 -0.09 0.02 -0.04 1.67 0.77 2fx5A1 ARG 201 HG3 -0.55 -0.01 -0.03 -0.04 1.67 1.04 2fx5A1 ARG 201 HD2 -0.92 0.30 0.17 -0.04 3.22 2.73 2fx5A1 ARG 201 HD3 -2.17 -0.01 -0.03 -0.04 3.22 0.97 2fx5A1 ARG 202 H -0.52 1.10 0.50 -0.55 8.46 8.99 2fx5A1 ARG 202 HA -0.40 -0.06 0.61 -0.75 4.34 3.73 2fx5A1 ARG 202 HB2 -0.75 0.03 0.13 -0.04 1.90 1.28 2fx5A1 ARG 202 HB3 -1.07 -0.05 0.08 -0.04 1.80 0.71 2fx5A1 ARG 202 HG2 -0.31 -0.05 -0.01 -0.04 1.67 1.25 2fx5A1 ARG 202 HG3 -0.30 0.10 -0.08 -0.04 1.67 1.34 2fx5A1 ARG 202 HD2 -0.20 0.05 0.09 -0.04 3.22 3.11 2fx5A1 ARG 202 HD3 -0.38 -0.09 0.03 -0.04 3.22 2.73 2fx5A1 TYR 203 H -0.41 0.14 0.15 -0.55 8.29 7.62 2fx5A1 TYR 203 HA -0.05 0.06 0.33 -0.75 4.56 4.15 2fx5A1 TYR 203 HB2 -0.09 0.12 0.09 -0.04 3.06 3.14 2fx5A1 TYR 203 HB3 -0.05 -0.02 -0.02 -0.04 2.98 2.85 2fx5A1 TYR 203 HD2 -0.07 0.04 -0.04 -0.04 7.15 7.04 2fx5A1 TYR 203 HE2 -0.05 0.03 -0.03 -0.04 6.85 6.76 2fx5A1 VAL 204 H -0.09 0.35 -0.44 -0.55 8.24 7.52 2fx5A1 VAL 204 HA 0.03 0.07 0.49 -0.75 4.13 3.96 2fx5A1 VAL 204 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2fx5A1 VAL 204 HG13 -0.13 0.07 0.06 -0.04 0.97 0.93 2fx5A1 VAL 204 HG23 -0.11 0.03 -0.01 -0.04 0.95 0.81 2fx5A1 SER 205 H 0.04 0.08 0.15 -0.55 8.46 8.19 2fx5A1 SER 205 HA -0.06 0.32 0.31 -0.75 4.49 4.30 2fx5A1 SER 205 HB2 -0.33 -0.05 0.21 -0.04 3.95 3.74 2fx5A1 SER 205 HB3 -0.01 0.17 0.11 -0.04 3.93 4.16 2fx5A1 HIS 206 H -0.25 0.19 0.17 -0.55 8.41 7.98 2fx5A1 HIS 206 HA -0.02 0.13 0.40 -0.75 4.63 4.39 2fx5A1 HIS 206 HB2 -0.29 -0.14 0.21 -0.04 3.26 3.00 2fx5A1 HIS 206 HB3 -0.43 0.10 0.01 -0.04 3.20 2.83 2fx5A1 HIS 206 HD2 -0.07 0.07 0.01 -0.04 6.97 6.93 2fx5A1 HIS 206 HE1 -0.18 0.24 0.11 -0.04 7.75 7.87 2fx5A1 PHE 207 H -0.59 0.04 -0.39 -0.55 8.34 6.85 2fx5A1 PHE 207 HA 0.03 0.26 0.96 -0.75 4.62 5.12 2fx5A1 PHE 207 HB2 0.01 0.06 -0.08 -0.04 3.15 3.09 2fx5A1 PHE 207 HB3 0.01 0.04 0.12 -0.04 3.06 3.19 2fx5A1 PHE 207 HD2 0.04 0.03 -0.05 -0.04 7.28 7.26 2fx5A1 PHE 207 HE2 0.03 0.05 -0.00 -0.04 7.38 7.42 2fx5A1 PHE 207 HZ 0.02 0.05 0.01 -0.04 7.32 7.36 2fx5A1 GLU 208 H 0.08 0.37 -0.28 -0.55 8.60 8.22 2fx5A1 GLU 208 HA 0.09 0.07 0.44 -0.75 4.29 4.13 2fx5A1 GLU 208 HB2 0.07 -0.11 0.12 -0.04 2.09 2.13 2fx5A1 GLU 208 HB3 0.22 0.11 0.02 -0.04 1.99 2.29 2fx5A1 GLU 208 HG2 -0.15 0.04 0.00 -0.04 2.34 2.19 2fx5A1 GLU 208 HG3 0.03 0.03 -0.17 -0.04 2.34 2.19 2fx5A1 PRO 209 HA 0.11 0.12 0.30 -0.51 4.44 4.46 2fx5A1 PRO 209 HB2 -0.42 -0.01 -0.14 -0.04 2.28 1.67 2fx5A1 PRO 209 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.99 2fx5A1 PRO 209 HG2 -0.40 0.05 -0.06 -0.04 2.03 1.58 2fx5A1 PRO 209 HG3 -0.04 0.04 -0.10 -0.04 2.03 1.89 2fx5A1 PRO 209 HD2 -0.20 0.19 -0.25 -0.04 3.68 3.39 2fx5A1 PRO 209 HD3 0.08 0.04 -0.10 -0.04 3.65 3.63 2fx5A1 VAL 210 H -0.04 0.17 -0.34 -0.55 8.24 7.47 2fx5A1 VAL 210 HA -0.24 -0.01 0.32 -0.75 4.13 3.45 2fx5A1 VAL 210 HB 0.01 0.19 0.11 -0.04 2.12 2.39 2fx5A1 VAL 210 HG13 -0.15 -0.01 -0.04 -0.04 0.97 0.72 2fx5A1 VAL 210 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 2fx5A1 GLY 211 H -0.29 0.61 0.42 -0.55 8.43 8.63 2fx5A1 GLY 211 HA2 -0.14 0.01 0.42 -0.51 4.01 3.80 2fx5A1 GLY 211 HA3 -0.09 0.08 0.71 -0.51 4.01 4.20 2fx5A1 SER 212 H -0.07 0.26 0.19 -0.55 8.46 8.29 2fx5A1 SER 212 HA -0.13 0.00 0.38 -0.75 4.49 4.00 2fx5A1 SER 212 HB2 -0.07 0.11 0.08 -0.04 3.95 4.03 2fx5A1 SER 212 HB3 -0.06 -0.00 0.11 -0.04 3.93 3.94 2fx5A1 GLY 213 H -0.06 0.29 -0.50 -0.55 8.43 7.60 2fx5A1 GLY 213 HA2 -0.00 0.25 0.31 -0.51 4.01 4.06 2fx5A1 GLY 213 HA3 -0.10 0.09 0.49 -0.51 4.01 3.99 2fx5A1 GLY 214 H -0.03 -0.03 -0.37 -0.55 8.43 7.45 2fx5A1 GLY 214 HA2 -0.01 0.04 0.25 -0.51 4.01 3.77 2fx5A1 GLY 214 HA3 0.00 0.09 0.40 -0.51 4.01 4.00 2fx5A1 ALA 215 H -0.09 0.11 0.16 -0.55 8.40 8.03 2fx5A1 ALA 215 HA 0.01 0.08 0.45 -0.75 4.34 4.12 2fx5A1 ALA 215 HB3 -0.24 0.00 0.11 -0.04 1.41 1.24 2fx5A1 TYR 216 H 0.07 0.53 -0.39 -0.55 8.29 7.96 2fx5A1 TYR 216 HA 0.33 0.14 0.67 -0.75 4.56 4.95 2fx5A1 TYR 216 HB2 0.10 0.13 -0.00 -0.04 3.06 3.24 2fx5A1 TYR 216 HB3 0.16 -0.00 0.04 -0.04 2.98 3.14 2fx5A1 TYR 216 HD2 0.23 0.08 -0.11 -0.04 7.15 7.30 2fx5A1 TYR 216 HE2 0.08 0.01 -0.06 -0.04 6.85 6.83 2fx5A1 ARG 217 H 0.09 0.40 -0.39 -0.55 8.46 8.00 2fx5A1 ARG 217 HA 0.06 0.04 0.32 -0.75 4.34 4.00 2fx5A1 ARG 217 HB2 -0.11 0.05 0.05 -0.04 1.90 1.85 2fx5A1 ARG 217 HB3 -0.07 -0.04 0.05 -0.04 1.80 1.69 2fx5A1 ARG 217 HG2 -0.66 0.04 -0.23 -0.04 1.67 0.78 2fx5A1 ARG 217 HG3 -0.49 -0.04 0.01 -0.04 1.67 1.11 2fx5A1 ARG 217 HD2 -0.65 -0.03 -0.03 -0.04 3.22 2.48 2fx5A1 ARG 217 HD3 -0.25 0.25 0.08 -0.04 3.22 3.26 2fx5A1 GLY 218 H 0.11 0.13 -0.18 -0.55 8.43 7.95 2fx5A1 GLY 218 HA2 0.25 0.21 0.09 -0.51 4.01 4.05 2fx5A1 GLY 218 HA3 0.19 -0.03 0.12 -0.51 4.01 3.77 2fx5A1 PRO 219 HA 0.07 0.01 0.43 -0.51 4.44 4.44 2fx5A1 PRO 219 HB2 0.39 0.08 -0.03 -0.04 2.28 2.67 2fx5A1 PRO 219 HB3 -0.10 0.02 0.01 -0.04 2.02 1.91 2fx5A1 PRO 219 HG2 0.23 0.12 0.06 -0.04 2.03 2.40 2fx5A1 PRO 219 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.93 2fx5A1 PRO 219 HD2 0.28 0.14 -0.30 -0.04 3.68 3.76 2fx5A1 PRO 219 HD3 0.19 0.00 -0.01 -0.04 3.65 3.79 2fx5A1 SER 220 H 0.38 0.52 -0.26 -0.55 8.46 8.55 2fx5A1 SER 220 HA 0.32 0.05 0.40 -0.75 4.49 4.50 2fx5A1 SER 220 HB2 0.40 -0.03 0.00 -0.04 3.95 4.28 2fx5A1 SER 220 HB3 0.32 -0.02 0.06 -0.04 3.93 4.24 2fx5A1 THR 221 H 0.41 0.42 -0.31 -0.55 8.28 8.25 2fx5A1 THR 221 HA 0.29 0.03 0.43 -0.75 4.39 4.38 2fx5A1 THR 221 HB 0.36 0.04 0.15 -0.04 4.32 4.84 2fx5A1 THR 221 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 2fx5A1 ALA 222 H 0.09 0.57 -0.05 -0.55 8.40 8.47 2fx5A1 ALA 222 HA -0.86 -0.02 0.41 -0.75 4.34 3.11 2fx5A1 ALA 222 HB3 -0.23 0.04 0.10 -0.04 1.41 1.28 2fx5A1 TRP 223 H 0.31 0.46 -0.34 -0.55 7.97 7.85 2fx5A1 TRP 223 HA -0.37 0.01 0.40 -0.75 4.62 3.91 2fx5A1 TRP 223 HB2 -0.44 0.00 0.07 -0.04 3.23 2.83 2fx5A1 TRP 223 HB3 -0.36 0.14 0.13 -0.04 3.23 3.10 2fx5A1 TRP 223 HD1 -1.13 0.00 -0.24 -0.04 7.22 5.81 2fx5A1 TRP 223 HE1 -0.13 0.11 -0.14 -0.04 10.20 10.00 2fx5A1 TRP 223 HE3 -2.60 -0.04 -0.06 -0.04 7.59 4.85 2fx5A1 TRP 223 HZ2 -0.04 0.10 -0.53 -0.04 7.44 6.94 2fx5A1 TRP 223 HZ3 -0.78 -0.04 -0.09 -0.04 7.13 6.18 2fx5A1 TRP 223 HH2 -0.08 0.02 -0.21 -0.04 7.19 6.87 2fx5A1 PHE 224 H -0.06 0.55 -0.07 -0.55 8.34 8.21 2fx5A1 PHE 224 HA -0.21 0.02 0.43 -0.75 4.62 4.11 2fx5A1 PHE 224 HB2 -0.55 0.09 0.09 -0.04 3.15 2.73 2fx5A1 PHE 224 HB3 -0.93 0.00 -0.08 -0.04 3.06 2.00 2fx5A1 PHE 224 HD2 -0.69 0.00 -0.11 -0.04 7.28 6.44 2fx5A1 PHE 224 HE2 -0.37 -0.03 -0.16 -0.04 7.38 6.78 2fx5A1 PHE 224 HZ -0.11 0.12 -0.22 -0.04 7.32 7.07 2fx5A1 ARG 225 H 0.14 0.62 -0.22 -0.55 8.46 8.45 2fx5A1 ARG 225 HA 0.22 0.07 0.38 -0.75 4.34 4.26 2fx5A1 ARG 225 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 2fx5A1 ARG 225 HB3 0.14 -0.10 0.00 -0.04 1.80 1.80 2fx5A1 ARG 225 HG2 0.23 0.05 -0.03 -0.04 1.67 1.88 2fx5A1 ARG 225 HG3 0.31 0.14 -0.00 -0.04 1.67 2.08 2fx5A1 ARG 225 HD2 0.46 0.03 -0.07 -0.04 3.22 3.60 2fx5A1 ARG 225 HD3 0.38 -0.10 -0.11 -0.04 3.22 3.35 2fx5A1 PHE 226 H 0.06 0.55 -0.23 -0.55 8.34 8.17 2fx5A1 PHE 226 HA -0.09 -0.03 0.40 -0.75 4.62 4.15 2fx5A1 PHE 226 HB2 -0.09 -0.10 -0.04 -0.04 3.15 2.89 2fx5A1 PHE 226 HB3 -0.31 0.12 0.11 -0.04 3.06 2.94 2fx5A1 PHE 226 HD2 -0.32 0.11 -0.11 -0.04 7.28 6.92 2fx5A1 PHE 226 HE2 -0.18 -0.01 -0.07 -0.04 7.38 7.08 2fx5A1 PHE 226 HZ -0.38 -0.01 -0.05 -0.04 7.32 6.84 2fx5A1 GLN 227 H -0.39 0.66 0.03 -0.55 8.47 8.23 2fx5A1 GLN 227 HA -0.62 0.03 0.41 -0.75 4.36 3.43 2fx5A1 GLN 227 HB2 -0.27 -0.03 -0.05 -0.04 2.15 1.76 2fx5A1 GLN 227 HB3 -0.29 0.03 -0.14 -0.04 2.02 1.59 2fx5A1 GLN 227 HG2 -1.42 0.17 0.05 -0.04 2.40 1.16 2fx5A1 GLN 227 HG3 -1.09 -0.02 -0.08 -0.04 2.39 1.16 2fx5A1 GLN 227 HE21 -0.32 -0.03 -0.05 -0.04 6.97 6.54 2fx5A1 GLN 227 HE22 -2.22 -0.04 -0.07 -0.04 7.69 5.32 2fx5A1 LEU 228 H -0.05 0.58 -0.11 -0.55 8.37 8.25 2fx5A1 LEU 228 HA -0.05 0.15 0.80 -0.75 4.35 4.50 2fx5A1 LEU 228 HB2 0.22 0.26 0.04 -0.04 1.64 2.12 2fx5A1 LEU 228 HB3 0.18 -0.01 -0.15 -0.04 1.64 1.62 2fx5A1 LEU 228 HG 0.03 0.01 -0.19 -0.04 1.64 1.45 2fx5A1 LEU 228 HD13 -0.01 0.01 -0.32 -0.04 0.93 0.57 2fx5A1 LEU 228 HD23 -0.13 -0.04 -0.19 -0.04 0.89 0.49 2fx5A1 MET 229 H -0.03 0.33 -0.07 -0.55 8.47 8.15 2fx5A1 MET 229 HA 0.01 0.22 0.87 -0.75 4.52 4.87 2fx5A1 MET 229 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 2fx5A1 MET 229 HB3 0.04 -0.07 0.19 -0.04 2.03 2.15 2fx5A1 MET 229 HG2 -0.33 0.08 0.02 -0.04 2.63 2.35 2fx5A1 MET 229 HG3 -0.23 -0.05 -0.21 -0.04 2.56 2.03 2fx5A1 MET 229 HE3 -1.86 0.01 -0.20 -0.04 2.10 0.00 2fx5A1 ASP 230 H -0.18 0.21 -0.22 -0.55 8.40 7.66 2fx5A1 ASP 230 HA -0.31 0.19 0.32 -0.75 4.63 4.08 2fx5A1 ASP 230 HB2 -0.05 0.08 -0.08 -0.04 2.71 2.62 2fx5A1 ASP 230 HB3 -0.09 -0.11 0.17 -0.04 2.70 2.62 2fx5A1 ASP 231 H 0.00 0.53 -0.34 -0.55 8.40 8.04 2fx5A1 ASP 231 HA 0.10 0.05 0.54 -0.75 4.63 4.57 2fx5A1 ASP 231 HB2 0.12 0.20 -0.07 -0.04 2.71 2.91 2fx5A1 ASP 231 HB3 0.13 -0.12 -0.26 -0.04 2.70 2.41 2fx5A1 GLN 232 H 0.10 0.29 0.26 -0.55 8.47 8.58 2fx5A1 GLN 232 HA 0.21 0.11 0.43 -0.75 4.36 4.35 2fx5A1 GLN 232 HB2 0.08 -0.01 0.13 -0.04 2.15 2.30 2fx5A1 GLN 232 HB3 0.07 -0.03 0.07 -0.04 2.02 2.09 2fx5A1 GLN 232 HG2 0.06 0.21 0.13 -0.04 2.40 2.75 2fx5A1 GLN 232 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 2fx5A1 GLN 232 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.86 2fx5A1 GLN 232 HE22 0.01 0.33 -0.09 -0.04 7.69 7.90 2fx5A1 ASP 233 H 0.15 0.14 -0.11 -0.55 8.40 8.03 2fx5A1 ASP 233 HA 0.12 0.08 0.48 -0.75 4.63 4.56 2fx5A1 ASP 233 HB2 0.28 0.02 -0.05 -0.04 2.71 2.91 2fx5A1 ASP 233 HB3 0.22 0.03 -0.01 -0.04 2.70 2.89 2fx5A1 ALA 234 H 0.19 0.38 -0.57 -0.55 8.40 7.85 2fx5A1 ALA 234 HA 0.06 0.07 0.67 -0.75 4.34 4.39 2fx5A1 ALA 234 HB3 -0.22 0.05 0.06 -0.04 1.41 1.26 2fx5A1 ARG 235 H 0.04 0.29 -0.22 -0.55 8.46 8.02 2fx5A1 ARG 235 HA -0.65 0.06 0.39 -0.75 4.34 3.38 2fx5A1 ARG 235 HB2 -0.06 0.04 0.19 -0.04 1.90 2.03 2fx5A1 ARG 235 HB3 -0.03 0.15 0.19 -0.04 1.80 2.07 2fx5A1 ARG 235 HG2 -0.10 0.01 -0.01 -0.04 1.67 1.52 2fx5A1 ARG 235 HG3 -0.11 -0.03 -0.32 -0.04 1.67 1.17 2fx5A1 ARG 235 HD2 -0.72 -0.10 0.05 -0.04 3.22 2.42 2fx5A1 ARG 235 HD3 -0.77 0.06 0.03 -0.04 3.22 2.50 2fx5A1 ALA 236 H -0.01 0.23 -0.19 -0.55 8.40 7.89 2fx5A1 ALA 236 HA 0.01 0.21 0.49 -0.75 4.34 4.29 2fx5A1 ALA 236 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2fx5A1 THR 237 H -0.15 0.40 -0.46 -0.55 8.28 7.52 2fx5A1 THR 237 HA -0.33 -0.14 0.48 -0.75 4.39 3.64 2fx5A1 THR 237 HB -1.14 0.19 0.04 -0.04 4.32 3.37 2fx5A1 THR 237 HG23 -1.09 -0.02 -0.04 -0.04 1.22 0.03 2fx5A1 PHE 238 H -0.10 0.39 -0.19 -0.55 8.34 7.88 2fx5A1 PHE 238 HA -0.25 0.12 0.91 -0.75 4.62 4.65 2fx5A1 PHE 238 HB2 -0.32 0.08 -0.07 -0.04 3.15 2.80 2fx5A1 PHE 238 HB3 -0.66 -0.03 -0.01 -0.04 3.06 2.31 2fx5A1 PHE 238 HD2 -1.42 0.06 -0.08 -0.04 7.28 5.80 2fx5A1 PHE 238 HE2 -1.20 0.00 -0.25 -0.04 7.38 5.89 2fx5A1 PHE 238 HZ -0.26 0.25 -0.00 -0.04 7.32 7.27 2fx5A1 TYR 239 H 0.17 0.45 0.18 -0.55 8.29 8.54 2fx5A1 TYR 239 HA 0.09 0.13 0.87 -0.75 4.56 4.90 2fx5A1 TYR 239 HB2 -0.09 0.05 0.02 -0.04 3.06 2.99 2fx5A1 TYR 239 HB3 -0.02 -0.02 -0.10 -0.04 2.98 2.80 2fx5A1 TYR 239 HD2 -0.13 0.06 0.03 -0.04 7.15 7.07 2fx5A1 TYR 239 HE2 -0.22 0.04 -0.04 -0.04 6.85 6.58 2fx5A1 GLY 240 H 0.11 0.14 0.10 -0.55 8.43 8.23 2fx5A1 GLY 240 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 2fx5A1 GLY 240 HA3 0.06 0.19 0.71 -0.51 4.01 4.46 2fx5A1 ALA 241 H 0.03 0.19 0.11 -0.55 8.40 8.17 2fx5A1 ALA 241 HA 0.01 0.17 0.46 -0.75 4.34 4.23 2fx5A1 ALA 241 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2fx5A1 GLN 242 H 0.02 -0.04 -0.71 -0.55 8.47 7.19 2fx5A1 GLN 242 HA 0.00 0.18 0.56 -0.75 4.36 4.35 2fx5A1 GLN 242 HB2 0.01 -0.13 -0.12 -0.04 2.15 1.87 2fx5A1 GLN 242 HB3 0.01 0.03 -0.12 -0.04 2.02 1.90 2fx5A1 GLN 242 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2fx5A1 GLN 242 HG3 0.00 0.03 0.04 -0.04 2.39 2.43 2fx5A1 GLN 242 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 2fx5A1 GLN 242 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2fx5A1 CYS 243 H 0.01 0.25 -0.41 -0.55 8.50 7.81 2fx5A1 CYS 243 HA -0.02 0.25 0.36 -0.75 4.58 4.41 2fx5A1 CYS 243 HB2 -0.09 0.07 -0.59 -0.04 2.97 2.32 2fx5A1 CYS 243 HB3 0.03 0.01 -0.56 -0.04 2.97 2.41 2fx5A1 SER 244 H -0.12 0.34 0.16 -0.55 8.46 8.29 2fx5A1 SER 244 HA -0.05 0.09 0.36 -0.75 4.49 4.13 2fx5A1 SER 244 HB2 -0.23 -0.02 0.16 -0.04 3.95 3.82 2fx5A1 SER 244 HB3 -0.11 -0.03 -0.04 -0.04 3.93 3.71 2fx5A1 LEU 245 H -0.26 0.47 -0.01 -0.55 8.37 8.02 2fx5A1 LEU 245 HA -0.27 -0.01 0.48 -0.75 4.35 3.80 2fx5A1 LEU 245 HB2 -0.09 0.13 0.01 -0.04 1.64 1.65 2fx5A1 LEU 245 HB3 -0.27 -0.03 -0.09 -0.04 1.64 1.20 2fx5A1 LEU 245 HG -0.71 0.06 0.05 -0.04 1.64 1.01 2fx5A1 LEU 245 HD13 -0.80 -0.01 -0.08 -0.04 0.93 0.01 2fx5A1 LEU 245 HD23 -1.08 -0.03 -0.04 -0.04 0.89 -0.30 2fx5A1 CYS 246 H -0.03 0.11 -0.55 -0.55 8.50 7.49 2fx5A1 CYS 246 HA -0.01 0.01 0.37 -0.75 4.58 4.20 2fx5A1 CYS 246 HB2 -0.01 0.36 -0.15 -0.04 2.97 3.13 2fx5A1 CYS 246 HB3 -0.01 0.08 -0.15 -0.04 2.97 2.85 2fx5A1 THR 247 H -0.01 0.33 -0.31 -0.55 8.28 7.74 2fx5A1 THR 247 HA 0.01 0.14 0.72 -0.75 4.39 4.52 2fx5A1 THR 247 HB 0.01 -0.09 0.08 -0.04 4.32 4.27 2fx5A1 THR 247 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 2fx5A1 SER 248 H 0.04 0.22 -0.35 -0.55 8.46 7.82 2fx5A1 SER 248 HA 0.07 0.00 0.42 -0.75 4.49 4.23 2fx5A1 SER 248 HB2 0.12 0.03 0.10 -0.04 3.95 4.15 2fx5A1 SER 248 HB3 0.19 0.14 0.17 -0.04 3.93 4.39 2fx5A1 LEU 249 H 0.08 0.09 0.23 -0.55 8.37 8.22 2fx5A1 LEU 249 HA 0.04 0.17 0.49 -0.75 4.35 4.30 2fx5A1 LEU 249 HB2 0.03 0.08 0.10 -0.04 1.64 1.82 2fx5A1 LEU 249 HB3 0.05 -0.03 0.22 -0.04 1.64 1.84 2fx5A1 LEU 249 HG 0.03 0.01 0.05 -0.04 1.64 1.69 2fx5A1 LEU 249 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 2fx5A1 LEU 249 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2fx5A1 LEU 250 H 0.13 0.02 -0.20 -0.55 8.37 7.77 2fx5A1 LEU 250 HA -0.09 0.15 0.71 -0.75 4.35 4.38 2fx5A1 LEU 250 HB2 0.04 0.02 0.05 -0.04 1.64 1.72 2fx5A1 LEU 250 HB3 -0.15 -0.01 0.15 -0.04 1.64 1.59 2fx5A1 LEU 250 HG 0.07 -0.08 -0.03 -0.04 1.64 1.56 2fx5A1 LEU 250 HD13 0.06 0.01 0.01 -0.04 0.93 0.96 2fx5A1 LEU 250 HD23 0.14 0.03 -0.07 -0.04 0.89 0.95 2fx5A1 TRP 251 H 0.23 0.36 -0.25 -0.55 7.97 7.76 2fx5A1 TRP 251 HA -0.07 0.29 1.10 -0.75 4.62 5.18 2fx5A1 TRP 251 HB2 -0.01 0.22 0.12 -0.04 3.23 3.52 2fx5A1 TRP 251 HB3 0.01 -0.01 -0.18 -0.04 3.23 3.01 2fx5A1 TRP 251 HD1 -0.00 -0.10 -0.10 -0.04 7.22 6.97 2fx5A1 TRP 251 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.10 2fx5A1 TRP 251 HE3 0.13 -0.03 -0.44 -0.04 7.59 7.20 2fx5A1 TRP 251 HZ2 -0.03 0.19 -0.01 -0.04 7.44 7.55 2fx5A1 TRP 251 HZ3 0.32 0.15 -0.19 -0.04 7.13 7.38 2fx5A1 TRP 251 HH2 0.26 -0.02 -0.08 -0.04 7.19 7.31 2fx5A1 SER 252 H -0.02 0.61 0.30 -0.55 8.46 8.81 2fx5A1 SER 252 HA -0.07 0.22 0.84 -0.75 4.49 4.72 2fx5A1 SER 252 HB2 -0.33 -0.09 0.09 -0.04 3.95 3.58 2fx5A1 SER 252 HB3 -0.22 0.05 0.02 -0.04 3.93 3.75 2fx5A1 VAL 253 H -0.11 0.27 0.15 -0.55 8.24 8.00 2fx5A1 VAL 253 HA -0.26 0.36 0.95 -0.75 4.13 4.42 2fx5A1 VAL 253 HB -0.13 0.05 0.10 -0.04 2.12 2.09 2fx5A1 VAL 253 HG13 -0.54 -0.02 -0.22 -0.04 0.97 0.15 2fx5A1 VAL 253 HG23 0.04 -0.01 -0.36 -0.04 0.95 0.58 2fx5A1 GLU 254 H -0.37 0.72 0.34 -0.55 8.60 8.75 2fx5A1 GLU 254 HA -0.19 0.10 0.75 -0.75 4.29 4.19 2fx5A1 GLU 254 HB2 -0.43 -0.03 0.15 -0.04 2.09 1.74 2fx5A1 GLU 254 HB3 -0.49 0.04 -0.00 -0.04 1.99 1.50 2fx5A1 GLU 254 HG2 -0.54 -0.03 -0.22 -0.04 2.34 1.51 2fx5A1 GLU 254 HG3 -0.34 -0.04 -0.05 -0.04 2.34 1.88 2fx5A1 ARG 255 H -0.05 0.21 0.19 -0.55 8.46 8.26 2fx5A1 ARG 255 HA 0.01 0.28 1.13 -0.75 4.34 5.01 2fx5A1 ARG 255 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.84 2fx5A1 ARG 255 HB3 -0.02 -0.09 -0.07 -0.04 1.80 1.58 2fx5A1 ARG 255 HG2 -0.63 0.02 -0.01 -0.04 1.67 1.01 2fx5A1 ARG 255 HG3 -0.47 -0.04 -0.17 -0.04 1.67 0.94 2fx5A1 ARG 255 HD2 -0.01 -0.09 -0.00 -0.04 3.22 3.07 2fx5A1 ARG 255 HD3 -0.01 0.16 0.02 -0.04 3.22 3.35 2fx5A1 ARG 256 H 0.14 0.81 0.40 -0.55 8.46 9.26 2fx5A1 ARG 256 HA 0.08 0.04 0.84 -0.75 4.34 4.54 2fx5A1 ARG 256 HB2 0.09 -0.00 -0.27 -0.04 1.90 1.69 2fx5A1 ARG 256 HB3 -0.01 0.10 0.04 -0.04 1.80 1.88 2fx5A1 ARG 256 HG2 0.03 -0.16 0.18 -0.04 1.67 1.67 2fx5A1 ARG 256 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 2fx5A1 ARG 256 HD2 -0.05 0.07 -0.10 -0.04 3.22 3.10 2fx5A1 ARG 256 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 2fx5A1 GLY 257 H 0.05 0.18 0.15 -0.55 8.43 8.26 2fx5A1 GLY 257 HA2 0.05 0.05 0.31 -0.51 4.01 3.92 2fx5A1 GLY 257 HA3 0.06 0.17 0.36 -0.51 4.01 4.09 2fx5A1 LEU 258 H 0.08 -0.06 -0.53 -0.55 8.37 7.31 2fx5A1 LEU 258 HA 0.16 0.22 0.47 -0.75 4.35 4.45 2fx5A1 LEU 258 HB2 0.07 0.02 -0.01 -0.04 1.64 1.67 2fx5A1 LEU 258 HB3 0.15 0.12 -0.23 -0.04 1.64 1.63 2fx5A1 LEU 258 HG 0.08 -0.08 -0.15 -0.04 1.64 1.44 2fx5A1 LEU 258 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 2fx5A1 LEU 258 HD23 0.25 0.01 -0.32 -0.04 0.89 0.79