============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 7 0.840 -10.805 -33.841 37.521 -99.200 -91.000 HIS 8 0.900 -4.586 -38.305 32.180 -99.200 -91.000 HIS 28 0.900 -2.375 -34.382 28.167 -99.200 -91.000 HIS 37 0.900 20.122 -18.391 17.272 -99.200 -91.000 TRP 60 1.040 30.909 -8.688 -5.352 -99.200 -91.000 TRP6 60 1.020 28.628 -8.183 -5.649 -99.200 -91.000 TRP 76 1.040 22.944 -12.446 -4.405 -99.200 -91.000 TRP6 76 1.020 24.412 -12.016 -6.188 -99.200 -91.000 TYR 78 0.840 20.423 -14.766 3.187 -99.200 -91.000 TYR 91 0.840 41.150 8.701 -5.029 -99.200 -91.000 PHE 95 1.000 28.626 2.645 -5.030 -99.200 -91.000 TYR 98 0.840 26.955 1.302 -0.545 -99.200 -91.000 PHE 111 1.000 26.482 -10.466 -10.338 -99.200 -91.000 PHE 114 1.000 29.275 -7.326 -19.691 -99.200 -91.000 PHE 117 1.000 32.693 1.004 -22.583 -99.200 -91.000 TRP 123 1.040 39.287 2.999 -22.150 -99.200 -91.000 TRP6 123 1.020 37.410 4.240 -22.857 -99.200 -91.000 HIS 126 0.900 41.631 9.320 -24.282 -99.200 -91.000 TYR 137 0.840 47.307 -7.603 -4.844 -99.200 -91.000 PHE 143 1.000 41.326 3.079 -9.942 -99.200 -91.000 TYR 144 0.840 38.087 1.482 -6.494 -99.200 -91.000 TRP 149 1.040 42.617 7.935 -12.449 -99.200 -91.000 TRP6 149 1.020 43.414 8.200 -10.243 -99.200 -91.000 TYR 157 0.840 41.085 12.530 -20.841 -99.200 -91.000 TYR 164 0.840 27.610 -3.308 -23.373 -99.200 -91.000 TRP 176 1.040 30.055 6.893 -14.434 -99.200 -91.000 TRP6 176 1.020 27.857 6.077 -14.666 -99.200 -91.000 HIS 179 0.900 40.844 12.464 -9.329 -99.200 -91.000 HIS 180 0.900 34.234 15.430 -8.612 -99.200 -91.000 TYR 191 0.840 41.869 13.491 -14.753 -99.200 -91.000 TYR 197 0.840 32.039 17.243 -21.840 -99.200 -91.000 TYR 205 0.840 22.528 8.072 -15.522 -99.200 -91.000 PHE 209 1.000 27.978 12.143 -13.614 -99.200 -91.000 TYR 228 0.840 33.927 5.321 -6.163 -99.200 -91.000 TYR 229 0.840 28.255 9.962 -9.956 -99.200 -91.000 TRP 230 1.040 23.901 2.889 -8.584 -99.200 -91.000 TRP6 230 1.020 21.777 1.935 -8.956 -99.200 -91.000 PHE 241 1.000 30.122 5.273 -19.377 -99.200 -91.000 TRP 251 1.040 39.167 -3.608 -17.671 -99.200 -91.000 TRP6 251 1.020 40.999 -3.958 -16.227 -99.200 -91.000 TYR 252 0.840 36.732 -7.154 -16.092 -99.200 -91.000 PHE 254 1.000 29.634 -6.589 -11.436 -99.200 -91.000 HIS 272 0.900 27.186 -24.350 9.121 -99.200 -91.000 HIS 282 0.900 21.416 -12.610 17.261 -99.200 -91.000 PHE 291 1.000 1.723 -15.380 18.014 -99.200 -91.000 HIS 295 0.900 17.256 -9.258 15.110 -99.200 -91.000 TYR 305 0.840 10.856 -9.492 18.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrgH1 ASP 5 HA -0.00 -0.08 0.22 -0.75 4.63 4.02 2wrgH1 ASP 5 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 2wrgH1 ASP 5 HB3 0.00 -0.01 -0.10 -0.04 2.70 2.55 2wrgH1 THR 6 H -0.00 0.19 0.12 -0.55 8.28 8.04 2wrgH1 THR 6 HA 0.00 0.15 0.84 -0.75 4.39 4.62 2wrgH1 THR 6 HB -0.00 0.03 0.00 -0.04 4.32 4.31 2wrgH1 THR 6 HG23 -0.00 0.02 -0.27 -0.04 1.22 0.93 2wrgH1 ILE 7 H 0.00 0.21 0.17 -0.55 8.25 8.08 2wrgH1 ILE 7 HA 0.00 0.17 0.65 -0.75 4.18 4.25 2wrgH1 ILE 7 HB 0.00 0.02 0.06 -0.04 1.89 1.93 2wrgH1 ILE 7 HG12 0.01 0.01 -0.20 -0.04 1.49 1.27 2wrgH1 ILE 7 HG13 0.00 -0.02 0.13 -0.04 1.21 1.28 2wrgH1 ILE 7 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 2wrgH1 ILE 7 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 2wrgH1 CYS 8 H 0.00 0.22 0.12 -0.55 8.50 8.30 2wrgH1 CYS 8 HA 0.00 0.18 1.01 -0.75 4.58 5.02 2wrgH1 CYS 8 HB2 -0.01 -0.02 -0.01 -0.04 2.97 2.89 2wrgH1 CYS 8 HB3 -0.01 0.11 -0.02 -0.04 2.97 3.01 2wrgH1 ILE 9 H 0.01 0.16 0.17 -0.55 8.25 8.04 2wrgH1 ILE 9 HA 0.02 0.16 0.89 -0.75 4.18 4.50 2wrgH1 ILE 9 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 2wrgH1 ILE 9 HG12 0.02 0.00 0.00 -0.04 1.49 1.48 2wrgH1 ILE 9 HG13 0.02 0.04 0.03 -0.04 1.21 1.25 2wrgH1 ILE 9 HG23 0.05 -0.00 -0.07 -0.04 0.93 0.87 2wrgH1 ILE 9 HD13 0.01 -0.02 -0.27 -0.04 0.88 0.57 2wrgH1 GLY 10 H 0.05 0.27 0.21 -0.55 8.43 8.40 2wrgH1 GLY 10 HA2 0.06 0.07 0.46 -0.51 4.01 4.08 2wrgH1 GLY 10 HA3 -0.07 0.10 0.27 -0.51 4.01 3.79 2wrgH1 TYR 11 H -0.55 0.25 0.16 -0.55 8.29 7.60 2wrgH1 TYR 11 HA 0.05 0.17 1.07 -0.75 4.56 5.10 2wrgH1 TYR 11 HB2 0.06 0.04 0.05 -0.04 3.06 3.16 2wrgH1 TYR 11 HB3 0.03 -0.01 -0.09 -0.04 2.98 2.87 2wrgH1 TYR 11 HD2 0.02 0.08 -0.09 -0.04 7.15 7.12 2wrgH1 TYR 11 HE2 0.00 0.01 0.02 -0.04 6.85 6.85 2wrgH1 HIS 12 H 0.28 0.06 0.16 -0.55 8.41 8.36 2wrgH1 HIS 12 HA 0.03 0.06 0.41 -0.75 4.63 4.39 2wrgH1 HIS 12 HB2 0.08 0.01 0.14 -0.04 3.26 3.45 2wrgH1 HIS 12 HB3 0.12 -0.07 0.10 -0.04 3.20 3.31 2wrgH1 HIS 12 HD2 0.17 -0.12 -0.19 -0.04 6.97 6.78 2wrgH1 HIS 12 HE1 0.04 -0.02 0.03 -0.04 7.75 7.76 2wrgH1 ALA 13 H -0.53 0.29 0.27 -0.55 8.40 7.89 2wrgH1 ALA 13 HA -0.16 0.05 0.46 -0.75 4.34 3.93 2wrgH1 ALA 13 HB3 -0.11 0.04 -0.07 -0.04 1.41 1.23 2wrgH1 ASN 14 H -0.13 0.25 0.12 -0.55 8.53 8.21 2wrgH1 ASN 14 HA -0.12 0.17 0.42 -0.75 4.76 4.48 2wrgH1 ASN 14 HB2 -0.02 -0.14 0.24 -0.04 2.88 2.93 2wrgH1 ASN 14 HB3 -0.10 0.19 -0.05 -0.04 2.79 2.78 2wrgH1 ASN 14 HD21 -0.31 0.23 0.05 -0.04 7.03 6.97 2wrgH1 ASN 14 HD22 0.20 0.02 -0.04 -0.04 7.74 7.89 2wrgH1 ASN 15 H -0.03 0.15 0.15 -0.55 8.53 8.25 2wrgH1 ASN 15 HA -0.03 0.20 0.53 -0.75 4.76 4.70 2wrgH1 ASN 15 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 2wrgH1 ASN 15 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 2wrgH1 ASN 15 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 2wrgH1 ASN 15 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2wrgH1 SER 16 H -0.05 -0.04 -0.52 -0.55 8.46 7.30 2wrgH1 SER 16 HA -0.03 0.01 0.43 -0.75 4.49 4.14 2wrgH1 SER 16 HB2 -0.10 0.03 0.14 -0.04 3.95 3.98 2wrgH1 SER 16 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 2wrgH1 THR 17 H -0.02 0.01 0.19 -0.55 8.28 7.91 2wrgH1 THR 17 HA -0.01 0.26 0.88 -0.75 4.39 4.76 2wrgH1 THR 17 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 2wrgH1 THR 17 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.07 2wrgH1 ASP 18 H -0.02 -0.04 0.06 -0.55 8.40 7.85 2wrgH1 ASP 18 HA -0.00 0.03 0.49 -0.75 4.63 4.39 2wrgH1 ASP 18 HB2 -0.01 0.12 -0.08 -0.04 2.71 2.70 2wrgH1 ASP 18 HB3 0.01 0.01 -0.20 -0.04 2.70 2.47 2wrgH1 THR 19 H 0.00 0.15 0.16 -0.55 8.28 8.04 2wrgH1 THR 19 HA 0.00 0.41 0.80 -0.75 4.39 4.85 2wrgH1 THR 19 HB -0.00 -0.10 -0.18 -0.04 4.32 4.00 2wrgH1 THR 19 HG23 -0.00 0.06 -0.41 -0.04 1.22 0.82 2wrgH1 VAL 20 H 0.00 0.59 0.23 -0.55 8.24 8.51 2wrgH1 VAL 20 HA 0.00 0.15 0.85 -0.75 4.13 4.37 2wrgH1 VAL 20 HB 0.01 0.13 0.06 -0.04 2.12 2.27 2wrgH1 VAL 20 HG13 0.01 -0.03 -0.40 -0.04 0.97 0.51 2wrgH1 VAL 20 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2wrgH1 ASP 21 H -0.00 0.21 0.20 -0.55 8.40 8.26 2wrgH1 ASP 21 HA -0.01 0.07 1.07 -0.75 4.63 5.02 2wrgH1 ASP 21 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 2wrgH1 ASP 21 HB3 -0.01 0.16 0.07 -0.04 2.70 2.88 2wrgH1 THR 22 H -0.01 0.68 0.30 -0.55 8.28 8.70 2wrgH1 THR 22 HA -0.01 0.22 0.91 -0.75 4.39 4.76 2wrgH1 THR 22 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 2wrgH1 THR 22 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 2wrgH1 VAL 23 H -0.01 0.14 0.14 -0.55 8.24 7.96 2wrgH1 VAL 23 HA -0.01 0.16 0.40 -0.75 4.13 3.93 2wrgH1 VAL 23 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2wrgH1 VAL 23 HG13 -0.01 -0.00 0.05 -0.04 0.97 0.97 2wrgH1 VAL 23 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2wrgH1 LEU 24 H -0.01 0.00 -0.07 -0.55 8.37 7.75 2wrgH1 LEU 24 HA -0.01 0.20 0.73 -0.75 4.35 4.53 2wrgH1 LEU 24 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 2wrgH1 LEU 24 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 2wrgH1 LEU 24 HG -0.01 -0.08 -0.01 -0.04 1.64 1.51 2wrgH1 LEU 24 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2wrgH1 LEU 24 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2wrgH1 GLU 25 H -0.01 0.05 -0.35 -0.55 8.60 7.75 2wrgH1 GLU 25 HA -0.01 0.17 0.83 -0.75 4.29 4.54 2wrgH1 GLU 25 HB2 -0.01 0.02 -0.28 -0.04 2.09 1.78 2wrgH1 GLU 25 HB3 -0.01 -0.10 -0.05 -0.04 1.99 1.79 2wrgH1 GLU 25 HG2 -0.00 0.24 -0.30 -0.04 2.34 2.24 2wrgH1 GLU 25 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 2wrgH1 LYS 26 H -0.01 0.17 0.10 -0.55 8.42 8.13 2wrgH1 LYS 26 HA -0.01 0.04 0.77 -0.75 4.32 4.37 2wrgH1 LYS 26 HB2 -0.01 0.01 0.11 -0.04 1.87 1.95 2wrgH1 LYS 26 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.75 2wrgH1 LYS 26 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2wrgH1 LYS 26 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 2wrgH1 LYS 26 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2wrgH1 LYS 26 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2wrgH1 LYS 26 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 2wrgH1 LYS 26 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2wrgH1 ASN 27 H -0.01 0.06 0.09 -0.55 8.53 8.13 2wrgH1 ASN 27 HA -0.00 -0.01 0.23 -0.75 4.76 4.22 2wrgH1 ASN 27 HB2 -0.01 -0.08 -0.23 -0.04 2.88 2.52 2wrgH1 ASN 27 HB3 -0.00 0.11 0.06 -0.04 2.79 2.91 2wrgH1 ASN 27 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 2wrgH1 ASN 27 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 2wrgH1 VAL 28 H -0.00 0.59 0.18 -0.55 8.24 8.46 2wrgH1 VAL 28 HA -0.00 0.20 0.88 -0.75 4.13 4.45 2wrgH1 VAL 28 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 2wrgH1 VAL 28 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 2wrgH1 VAL 28 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 2wrgH1 THR 29 H 0.00 0.16 0.15 -0.55 8.28 8.04 2wrgH1 THR 29 HA -0.00 0.37 0.72 -0.75 4.39 4.73 2wrgH1 THR 29 HB -0.00 -0.00 0.16 -0.04 4.32 4.44 2wrgH1 THR 29 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.03 2wrgH1 VAL 30 H -0.00 0.56 0.16 -0.55 8.24 8.42 2wrgH1 VAL 30 HA 0.02 0.16 0.93 -0.75 4.13 4.48 2wrgH1 VAL 30 HB 0.04 -0.07 -0.18 -0.04 2.12 1.87 2wrgH1 VAL 30 HG13 0.01 0.01 -0.42 -0.04 0.97 0.53 2wrgH1 VAL 30 HG23 0.02 -0.02 -0.31 -0.04 0.95 0.60 2wrgH1 THR 31 H 0.06 0.60 0.14 -0.55 8.28 8.52 2wrgH1 THR 31 HA -0.10 0.08 0.47 -0.75 4.39 4.09 2wrgH1 THR 31 HB -0.04 -0.01 -0.02 -0.04 4.32 4.21 2wrgH1 THR 31 HG23 0.10 0.08 -0.14 -0.04 1.22 1.22 2wrgH1 HIS 32 H 0.12 0.11 -0.02 -0.55 8.41 8.07 2wrgH1 HIS 32 HA 0.03 0.23 0.75 -0.75 4.63 4.88 2wrgH1 HIS 32 HB2 0.02 -0.11 -0.08 -0.04 3.26 3.05 2wrgH1 HIS 32 HB3 0.02 0.09 0.04 -0.04 3.20 3.30 2wrgH1 HIS 32 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 2wrgH1 HIS 32 HE1 -0.00 0.01 -0.09 -0.04 7.75 7.62 2wrgH1 SER 33 H 0.10 0.37 0.19 -0.55 8.46 8.56 2wrgH1 SER 33 HA 0.06 0.01 0.62 -0.75 4.49 4.42 2wrgH1 SER 33 HB2 0.03 0.10 -0.18 -0.04 3.95 3.86 2wrgH1 SER 33 HB3 0.04 0.04 -0.32 -0.04 3.93 3.65 2wrgH1 VAL 34 H 0.03 0.71 0.28 -0.55 8.24 8.71 2wrgH1 VAL 34 HA 0.03 0.18 0.82 -0.75 4.13 4.40 2wrgH1 VAL 34 HB 0.02 0.04 0.15 -0.04 2.12 2.29 2wrgH1 VAL 34 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 2wrgH1 VAL 34 HG23 0.02 0.02 -0.12 -0.04 0.95 0.84 2wrgH1 ASN 35 H 0.02 0.19 0.17 -0.55 8.53 8.36 2wrgH1 ASN 35 HA 0.03 0.09 0.91 -0.75 4.76 5.04 2wrgH1 ASN 35 HB2 0.02 0.01 0.06 -0.04 2.88 2.93 2wrgH1 ASN 35 HB3 0.03 0.04 0.10 -0.04 2.79 2.91 2wrgH1 ASN 35 HD21 0.03 0.21 0.12 -0.04 7.03 7.35 2wrgH1 ASN 35 HD22 0.03 -0.05 0.02 -0.04 7.74 7.69 2wrgH1 LEU 36 H 0.06 0.40 0.29 -0.55 8.37 8.58 2wrgH1 LEU 36 HA 0.05 0.18 0.91 -0.75 4.35 4.74 2wrgH1 LEU 36 HB2 0.15 0.18 0.14 -0.04 1.64 2.06 2wrgH1 LEU 36 HB3 0.25 -0.05 0.13 -0.04 1.64 1.93 2wrgH1 LEU 36 HG 0.07 -0.02 -0.12 -0.04 1.64 1.53 2wrgH1 LEU 36 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 2wrgH1 LEU 36 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 2wrgH1 LEU 37 H 0.07 -0.01 0.05 -0.55 8.37 7.94 2wrgH1 LEU 37 HA 0.16 0.32 0.80 -0.75 4.35 4.87 2wrgH1 LEU 37 HB2 0.08 -0.00 -0.18 -0.04 1.64 1.50 2wrgH1 LEU 37 HB3 0.05 -0.17 0.01 -0.04 1.64 1.49 2wrgH1 LEU 37 HG 0.05 -0.02 -0.62 -0.04 1.64 1.01 2wrgH1 LEU 37 HD13 0.08 0.05 -0.44 -0.04 0.93 0.58 2wrgH1 LEU 37 HD23 0.01 0.03 -0.53 -0.04 0.89 0.36 2wrgH1 GLU 38 H 0.08 0.98 0.34 -0.55 8.60 9.46 2wrgH1 GLU 38 HA 0.05 0.06 0.78 -0.75 4.29 4.41 2wrgH1 GLU 38 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 2wrgH1 GLU 38 HB3 0.07 -0.03 0.19 -0.04 1.99 2.18 2wrgH1 GLU 38 HG2 0.05 0.02 -0.09 -0.04 2.34 2.27 2wrgH1 GLU 38 HG3 0.06 -0.11 -0.10 -0.04 2.34 2.15 2wrgH1 ASP 39 H 0.04 0.19 0.12 -0.55 8.40 8.20 2wrgH1 ASP 39 HA 0.08 0.12 0.80 -0.75 4.63 4.87 2wrgH1 ASP 39 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 2wrgH1 ASP 39 HB3 0.05 0.02 -0.20 -0.04 2.70 2.53 2wrgH1 SER 40 H 0.05 0.15 -0.00 -0.55 8.46 8.11 2wrgH1 SER 40 HA -0.02 0.20 0.95 -0.75 4.49 4.87 2wrgH1 SER 40 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 2wrgH1 SER 40 HB3 -0.03 0.11 0.02 -0.04 3.93 3.99 2wrgH1 HIS 41 H -0.18 0.16 0.08 -0.55 8.41 7.92 2wrgH1 HIS 41 HA 0.03 0.33 1.09 -0.75 4.63 5.32 2wrgH1 HIS 41 HB2 0.04 -0.00 -0.09 -0.04 3.26 3.17 2wrgH1 HIS 41 HB3 0.06 0.00 -0.18 -0.04 3.20 3.04 2wrgH1 HIS 41 HD2 0.07 0.05 -0.10 -0.04 6.97 6.95 2wrgH1 HIS 41 HE1 0.03 0.10 -0.09 -0.04 7.75 7.75 2wrgH1 ASN 42 H 0.28 0.16 0.12 -0.55 8.53 8.54 2wrgH1 ASN 42 HA 0.04 0.13 0.26 -0.75 4.76 4.43 2wrgH1 ASN 42 HB2 0.06 0.04 0.01 -0.04 2.88 2.94 2wrgH1 ASN 42 HB3 0.09 -0.14 0.29 -0.04 2.79 3.00 2wrgH1 ASN 42 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2wrgH1 ASN 42 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 2wrgH1 GLY 44 H 0.49 -0.02 0.05 -0.55 8.43 8.41 2wrgH1 GLY 44 HA2 0.29 0.10 0.35 -0.51 4.01 4.24 2wrgH1 GLY 44 HA3 0.11 0.16 0.68 -0.51 4.01 4.45 2wrgH1 LYS 45 H 0.11 -0.11 -0.16 -0.55 8.42 7.70 2wrgH1 LYS 45 HA 0.13 0.33 0.92 -0.75 4.32 4.95 2wrgH1 LYS 45 HB2 0.09 -0.13 -0.13 -0.04 1.87 1.66 2wrgH1 LYS 45 HB3 0.34 0.10 -0.13 -0.04 1.79 2.06 2wrgH1 LYS 45 HG2 0.15 0.05 -0.16 -0.04 1.46 1.46 2wrgH1 LYS 45 HG3 0.09 -0.00 -0.71 -0.04 1.46 0.79 2wrgH1 LYS 45 HD2 -0.16 0.03 -0.06 -0.04 1.69 1.45 2wrgH1 LYS 45 HD3 -0.04 0.06 -0.10 -0.04 1.68 1.56 2wrgH1 LYS 45 HE2 -0.09 -0.08 -0.10 -0.04 2.99 2.68 2wrgH1 LYS 45 HE3 -0.84 0.00 -0.08 -0.04 2.99 2.03 2wrgH1 LEU 46 H 0.07 0.56 -0.09 -0.55 8.37 8.36 2wrgH1 LEU 46 HA 0.06 0.02 0.59 -0.75 4.35 4.27 2wrgH1 LEU 46 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.51 2wrgH1 LEU 46 HB3 0.10 0.05 -0.10 -0.04 1.64 1.65 2wrgH1 LEU 46 HG 0.01 0.04 -0.36 -0.04 1.64 1.28 2wrgH1 LEU 46 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 2wrgH1 LEU 46 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.51 2wrgH1 CYS 47 H 0.08 0.07 0.05 -0.55 8.50 8.16 2wrgH1 CYS 47 HA 0.08 0.18 0.52 -0.75 4.58 4.61 2wrgH1 CYS 47 HB2 0.05 -0.04 -0.16 -0.04 2.97 2.78 2wrgH1 CYS 47 HB3 0.06 0.08 -0.30 -0.04 2.97 2.76 2wrgH1 LYS 48 H 0.06 0.73 0.21 -0.55 8.42 8.87 2wrgH1 LYS 48 HA 0.09 0.13 0.62 -0.75 4.32 4.41 2wrgH1 LYS 48 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 2wrgH1 LYS 48 HB3 0.04 -0.09 -0.40 -0.04 1.79 1.30 2wrgH1 LYS 48 HG2 0.02 -0.06 -0.25 -0.04 1.46 1.13 2wrgH1 LYS 48 HG3 0.03 0.08 -0.10 -0.04 1.46 1.44 2wrgH1 LYS 48 HD2 0.02 0.23 -0.38 -0.04 1.69 1.52 2wrgH1 LYS 48 HD3 0.02 -0.08 -0.12 -0.04 1.68 1.46 2wrgH1 LYS 48 HE2 0.02 0.08 -0.06 -0.04 2.99 2.99 2wrgH1 LYS 48 HE3 0.03 -0.09 -0.22 -0.04 2.99 2.66 2wrgH1 LEU 49 H 0.14 0.65 0.17 -0.55 8.37 8.78 2wrgH1 LEU 49 HA 0.05 0.24 0.94 -0.75 4.35 4.83 2wrgH1 LEU 49 HB2 0.26 0.03 -0.08 -0.04 1.64 1.81 2wrgH1 LEU 49 HB3 0.16 -0.03 0.10 -0.04 1.64 1.83 2wrgH1 LEU 49 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 2wrgH1 LEU 49 HD13 -0.06 0.07 -0.19 -0.04 0.93 0.71 2wrgH1 LEU 49 HD23 -0.23 0.01 -0.19 -0.04 0.89 0.44 2wrgH1 LYS 49 H 0.03 0.24 0.15 -0.55 8.42 8.28 2wrgH1 LYS 49 HA 0.01 0.02 0.35 -0.75 4.32 3.95 2wrgH1 LYS 49 HB2 0.02 0.02 -0.57 -0.04 1.87 1.31 2wrgH1 LYS 49 HB3 0.02 0.02 0.37 -0.04 1.79 2.16 2wrgH1 LYS 49 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 2wrgH1 LYS 49 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2wrgH1 LYS 49 HD2 0.01 0.01 0.09 -0.04 1.69 1.75 2wrgH1 LYS 49 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 2wrgH1 LYS 49 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2wrgH1 LYS 49 HE3 0.00 0.01 0.04 -0.04 2.99 2.99 2wrgH1 GLY 50 H 0.03 0.05 -0.17 -0.55 8.43 7.79 2wrgH1 GLY 50 HA2 0.02 -0.01 0.28 -0.51 4.01 3.78 2wrgH1 GLY 50 HA3 0.01 0.13 0.42 -0.51 4.01 4.07 2wrgH1 ILE 51 H 0.03 0.30 -0.86 -0.55 8.25 7.17 2wrgH1 ILE 51 HA 0.02 0.17 0.74 -0.75 4.18 4.35 2wrgH1 ILE 51 HB 0.03 0.04 -0.03 -0.04 1.89 1.89 2wrgH1 ILE 51 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.31 2wrgH1 ILE 51 HG13 0.01 0.14 -0.04 -0.04 1.21 1.28 2wrgH1 ILE 51 HG23 0.02 0.04 -0.05 -0.04 0.93 0.90 2wrgH1 ILE 51 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2wrgH1 ALA 52 H 0.02 0.17 0.20 -0.55 8.40 8.24 2wrgH1 ALA 52 HA -0.01 0.15 0.71 -0.75 4.34 4.44 2wrgH1 ALA 52 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2wrgH1 PRO 53 HA -0.52 0.04 0.74 -0.51 4.44 4.18 2wrgH1 PRO 53 HB2 -0.59 0.05 -0.15 -0.04 2.28 1.54 2wrgH1 PRO 53 HB3 -1.81 0.01 -0.03 -0.04 2.02 0.15 2wrgH1 PRO 53 HG2 -0.24 -0.03 0.00 -0.04 2.03 1.72 2wrgH1 PRO 53 HG3 -0.20 0.06 -0.09 -0.04 2.03 1.76 2wrgH1 PRO 53 HD2 -0.09 0.08 0.15 -0.04 3.68 3.77 2wrgH1 PRO 53 HD3 -0.12 0.27 0.10 -0.04 3.65 3.86 2wrgH1 LEU 54 H -0.46 0.43 0.36 -0.55 8.37 8.16 2wrgH1 LEU 54 HA -0.44 0.11 0.77 -0.75 4.35 4.04 2wrgH1 LEU 54 HB2 -1.46 -0.01 0.09 -0.04 1.64 0.22 2wrgH1 LEU 54 HB3 -1.22 -0.04 0.17 -0.04 1.64 0.50 2wrgH1 LEU 54 HG -1.10 -0.00 -0.32 -0.04 1.64 0.18 2wrgH1 LEU 54 HD13 -1.02 0.00 0.02 -0.04 0.93 -0.10 2wrgH1 LEU 54 HD23 -2.50 -0.02 -0.13 -0.04 0.89 -1.80 2wrgH1 GLN 55 H -0.35 0.23 0.20 -0.55 8.47 8.00 2wrgH1 GLN 55 HA -0.31 0.21 1.01 -0.75 4.36 4.51 2wrgH1 GLN 55 HB2 -0.21 0.02 0.11 -0.04 2.15 2.03 2wrgH1 GLN 55 HB3 -0.19 -0.11 0.09 -0.04 2.02 1.78 2wrgH1 GLN 55 HG2 -0.22 0.05 -0.16 -0.04 2.40 2.02 2wrgH1 GLN 55 HG3 -0.19 0.09 -0.03 -0.04 2.39 2.22 2wrgH1 GLN 55 HE21 -0.11 -0.03 0.04 -0.04 6.97 6.83 2wrgH1 GLN 55 HE22 -0.14 -0.01 0.03 -0.04 7.69 7.52 2wrgH1 LEU 56 H -0.26 0.23 0.22 -0.55 8.37 8.01 2wrgH1 LEU 56 HA -0.34 0.24 0.92 -0.75 4.35 4.41 2wrgH1 LEU 56 HB2 -0.24 0.11 0.06 -0.04 1.64 1.52 2wrgH1 LEU 56 HB3 -0.21 -0.05 -0.06 -0.04 1.64 1.28 2wrgH1 LEU 56 HG -0.60 0.04 -0.33 -0.04 1.64 0.71 2wrgH1 LEU 56 HD13 -0.33 -0.03 -0.33 -0.04 0.93 0.19 2wrgH1 LEU 56 HD23 -1.12 0.05 -0.19 -0.04 0.89 -0.42 2wrgH1 GLY 57 H -0.15 0.03 0.07 -0.55 8.43 7.83 2wrgH1 GLY 57 HA2 -0.09 0.04 0.34 -0.51 4.01 3.80 2wrgH1 GLY 57 HA3 -0.08 0.00 0.45 -0.51 4.01 3.87 2wrgH1 LYS 58 H -0.04 0.00 0.29 -0.55 8.42 8.12 2wrgH1 LYS 58 HA -0.03 0.75 0.94 -0.75 4.32 5.23 2wrgH1 LYS 58 HB2 -0.01 -0.09 0.17 -0.04 1.87 1.90 2wrgH1 LYS 58 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 2wrgH1 LYS 58 HG2 0.00 -0.01 -0.20 -0.04 1.46 1.21 2wrgH1 LYS 58 HG3 0.00 -0.02 0.02 -0.04 1.46 1.41 2wrgH1 LYS 58 HD2 0.01 0.10 0.08 -0.04 1.69 1.84 2wrgH1 LYS 58 HD3 -0.01 -0.02 0.10 -0.04 1.68 1.71 2wrgH1 LYS 58 HE2 -0.03 0.00 0.38 -0.04 2.99 3.30 2wrgH1 LYS 58 HE3 -0.00 0.04 0.05 -0.04 2.99 3.04 2wrgH1 CYS 59 H -0.04 0.47 -0.15 -0.55 8.50 8.22 2wrgH1 CYS 59 HA 0.01 0.13 0.86 -0.75 4.58 4.82 2wrgH1 CYS 59 HB2 0.01 0.14 0.03 -0.04 2.97 3.10 2wrgH1 CYS 59 HB3 0.06 -0.03 -0.01 -0.04 2.97 2.95 2wrgH1 ASN 60 H 0.02 0.35 0.04 -0.55 8.53 8.39 2wrgH1 ASN 60 HA -0.05 0.27 0.79 -0.75 4.76 5.03 2wrgH1 ASN 60 HB2 0.02 -0.08 0.09 -0.04 2.88 2.88 2wrgH1 ASN 60 HB3 -0.00 0.35 -0.06 -0.04 2.79 3.03 2wrgH1 ASN 60 HD21 -0.00 -0.08 -0.10 -0.04 7.03 6.80 2wrgH1 ASN 60 HD22 0.02 0.17 -0.06 -0.04 7.74 7.83 2wrgH1 ILE 61 H -0.00 0.21 0.03 -0.55 8.25 7.95 2wrgH1 ILE 61 HA 0.21 0.14 0.18 -0.75 4.18 3.96 2wrgH1 ILE 61 HB 0.06 -0.06 -0.03 -0.04 1.89 1.82 2wrgH1 ILE 61 HG12 -0.09 -0.07 0.05 -0.04 1.49 1.33 2wrgH1 ILE 61 HG13 -0.16 0.02 -0.04 -0.04 1.21 0.99 2wrgH1 ILE 61 HG23 0.07 0.02 -0.17 -0.04 0.93 0.82 2wrgH1 ILE 61 HD13 -0.19 0.04 -0.12 -0.04 0.88 0.57 2wrgH1 ALA 62 H 0.08 0.05 -0.36 -0.55 8.40 7.62 2wrgH1 ALA 62 HA -0.07 0.13 0.35 -0.75 4.34 3.99 2wrgH1 ALA 62 HB3 -0.35 -0.00 -0.04 -0.04 1.41 0.98 2wrgH1 GLY 63 H 0.02 0.12 -0.06 -0.55 8.43 7.96 2wrgH1 GLY 63 HA2 0.02 0.08 0.31 -0.51 4.01 3.90 2wrgH1 GLY 63 HA3 0.05 0.22 0.32 -0.51 4.01 4.08 2wrgH1 TRP 64 H 0.22 0.48 -0.28 -0.55 7.97 7.85 2wrgH1 TRP 64 HA -0.04 0.07 0.37 -0.75 4.62 4.27 2wrgH1 TRP 64 HB2 -0.11 -0.02 -0.08 -0.04 3.23 2.97 2wrgH1 TRP 64 HB3 -0.14 0.01 -0.11 -0.04 3.23 2.95 2wrgH1 TRP 64 HD1 -0.06 -0.01 -0.12 -0.04 7.22 7.00 2wrgH1 TRP 64 HE1 0.01 0.03 -0.14 -0.04 10.20 10.05 2wrgH1 TRP 64 HE3 -0.23 -0.01 -0.08 -0.04 7.59 7.23 2wrgH1 TRP 64 HZ2 -0.44 -0.00 -0.18 -0.04 7.44 6.78 2wrgH1 TRP 64 HZ3 -0.29 -0.04 -0.15 -0.04 7.13 6.61 2wrgH1 TRP 64 HH2 -0.44 0.00 -0.17 -0.04 7.19 6.54 2wrgH1 LEU 65 H -0.08 0.39 -0.27 -0.55 8.37 7.87 2wrgH1 LEU 65 HA -0.86 0.10 0.45 -0.75 4.35 3.28 2wrgH1 LEU 65 HB2 -0.12 0.04 0.13 -0.04 1.64 1.65 2wrgH1 LEU 65 HB3 -0.16 -0.04 -0.13 -0.04 1.64 1.27 2wrgH1 LEU 65 HG -0.43 0.06 -0.06 -0.04 1.64 1.18 2wrgH1 LEU 65 HD13 -0.17 -0.03 -0.16 -0.04 0.93 0.53 2wrgH1 LEU 65 HD23 -1.34 0.01 -0.12 -0.04 0.89 -0.61 2wrgH1 LEU 66 H -0.14 0.69 -0.04 -0.55 8.37 8.34 2wrgH1 LEU 66 HA -0.22 0.08 0.28 -0.75 4.35 3.73 2wrgH1 LEU 66 HB2 -0.34 0.01 -0.03 -0.04 1.64 1.24 2wrgH1 LEU 66 HB3 -0.98 -0.07 -0.11 -0.04 1.64 0.43 2wrgH1 LEU 66 HG -0.25 0.05 -0.05 -0.04 1.64 1.35 2wrgH1 LEU 66 HD13 -1.23 -0.04 -0.18 -0.04 0.93 -0.56 2wrgH1 LEU 66 HD23 -0.50 0.01 -0.15 -0.04 0.89 0.20 2wrgH1 GLY 67 H -0.07 0.38 -0.45 -0.55 8.43 7.74 2wrgH1 GLY 67 HA2 -0.03 0.18 0.23 -0.51 4.01 3.88 2wrgH1 GLY 67 HA3 -0.05 -0.08 0.65 -0.51 4.01 4.02 2wrgH1 ASN 68 H 0.08 0.42 0.12 -0.55 8.53 8.61 2wrgH1 ASN 68 HA 0.08 0.09 0.43 -0.75 4.76 4.61 2wrgH1 ASN 68 HB2 0.11 0.10 0.12 -0.04 2.88 3.17 2wrgH1 ASN 68 HB3 0.07 -0.06 -0.02 -0.04 2.79 2.73 2wrgH1 ASN 68 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 2wrgH1 ASN 68 HD22 0.09 0.45 -0.01 -0.04 7.74 8.23 2wrgH1 PRO 69 HA -0.03 0.15 0.30 -0.51 4.44 4.35 2wrgH1 PRO 69 HB2 0.14 0.03 -0.21 -0.04 2.28 2.20 2wrgH1 PRO 69 HB3 0.06 0.01 0.00 -0.04 2.02 2.05 2wrgH1 PRO 69 HG2 0.00 0.12 -0.30 -0.04 2.03 1.80 2wrgH1 PRO 69 HG3 -0.02 0.43 -0.03 -0.04 2.03 2.37 2wrgH1 PRO 69 HD2 -0.05 0.03 0.03 -0.04 3.68 3.65 2wrgH1 PRO 69 HD3 -0.16 0.10 0.06 -0.04 3.65 3.60 2wrgH1 GLU 70 H 0.05 0.02 -0.70 -0.55 8.60 7.43 2wrgH1 GLU 70 HA 0.11 0.18 0.71 -0.75 4.29 4.54 2wrgH1 GLU 70 HB2 0.04 -0.03 -0.09 -0.04 2.09 1.98 2wrgH1 GLU 70 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 2wrgH1 GLU 70 HG2 0.07 -0.00 -0.18 -0.04 2.34 2.19 2wrgH1 GLU 70 HG3 0.04 -0.00 -0.05 -0.04 2.34 2.28 2wrgH1 CYS 71 H 0.04 0.58 -0.32 -0.55 8.50 8.26 2wrgH1 CYS 71 HA 0.04 0.07 0.68 -0.75 4.58 4.61 2wrgH1 CYS 71 HB2 0.09 0.15 0.06 -0.04 2.97 3.22 2wrgH1 CYS 71 HB3 0.12 -0.01 0.03 -0.04 2.97 3.07 2wrgH1 ASP 72 H 0.04 0.24 -0.49 -0.55 8.40 7.64 2wrgH1 ASP 72 HA -0.02 0.22 0.54 -0.75 4.63 4.61 2wrgH1 ASP 72 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.67 2wrgH1 ASP 72 HB3 -0.02 0.01 0.02 -0.04 2.70 2.68 2wrgH1 LEU 73 H 0.02 0.02 -0.14 -0.55 8.37 7.72 2wrgH1 LEU 73 HA 0.01 0.24 0.75 -0.75 4.35 4.60 2wrgH1 LEU 73 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.64 2wrgH1 LEU 73 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 2wrgH1 LEU 73 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 2wrgH1 LEU 73 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 2wrgH1 LEU 73 HD23 0.02 -0.04 0.11 -0.04 0.89 0.94 2wrgH1 LEU 74 H 0.01 0.03 -0.09 -0.55 8.37 7.77 2wrgH1 LEU 74 HA -0.03 0.14 0.34 -0.75 4.35 4.04 2wrgH1 LEU 74 HB2 -0.16 0.11 0.22 -0.04 1.64 1.77 2wrgH1 LEU 74 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.50 2wrgH1 LEU 74 HG 0.06 0.04 -0.09 -0.04 1.64 1.61 2wrgH1 LEU 74 HD13 -0.10 -0.03 0.02 -0.04 0.93 0.78 2wrgH1 LEU 74 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.75 2wrgH1 LEU 75 H 0.05 0.09 -1.24 -0.55 8.37 6.72 2wrgH1 LEU 75 HA 0.20 0.06 0.43 -0.75 4.35 4.28 2wrgH1 LEU 75 HB2 0.02 0.13 -0.03 -0.04 1.64 1.72 2wrgH1 LEU 75 HB3 0.03 -0.04 0.18 -0.04 1.64 1.77 2wrgH1 LEU 75 HG 0.04 0.09 -0.04 -0.04 1.64 1.69 2wrgH1 LEU 75 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.79 2wrgH1 LEU 75 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2wrgH1 THR 76 H 0.09 1.07 -0.64 -0.55 8.28 8.25 2wrgH1 THR 76 HA 0.09 0.12 0.84 -0.75 4.39 4.69 2wrgH1 THR 76 HB 0.02 -0.04 -0.03 -0.04 4.32 4.23 2wrgH1 THR 76 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 2wrgH1 ALA 77 H 0.20 0.42 0.21 -0.55 8.40 8.68 2wrgH1 ALA 77 HA 0.11 0.07 0.51 -0.75 4.34 4.28 2wrgH1 ALA 77 HB3 0.28 0.03 -0.08 -0.04 1.41 1.59 2wrgH1 SER 78 H 0.30 -0.13 0.19 -0.55 8.46 8.28 2wrgH1 SER 78 HA 0.27 0.21 0.58 -0.75 4.49 4.80 2wrgH1 SER 78 HB2 0.11 -0.01 0.18 -0.04 3.95 4.19 2wrgH1 SER 78 HB3 0.12 -0.01 -0.21 -0.04 3.93 3.80 2wrgH1 SER 79 H 0.23 -0.10 0.17 -0.55 8.46 8.22 2wrgH1 SER 79 HA -0.32 0.13 0.47 -0.75 4.49 4.01 2wrgH1 SER 79 HB2 -0.04 0.41 0.22 -0.04 3.95 4.50 2wrgH1 SER 79 HB3 0.00 -0.16 -0.03 -0.04 3.93 3.70 2wrgH1 TRP 80 H -0.74 0.40 0.30 -0.55 7.97 7.38 2wrgH1 TRP 80 HA -0.10 0.31 0.95 -0.75 4.62 5.02 2wrgH1 TRP 80 HB2 -0.24 -0.07 0.22 -0.04 3.23 3.10 2wrgH1 TRP 80 HB3 -0.20 -0.00 -0.14 -0.04 3.23 2.85 2wrgH1 TRP 80 HD1 -0.16 0.09 -0.39 -0.04 7.22 6.71 2wrgH1 TRP 80 HE1 -0.17 0.46 -0.27 -0.04 10.20 10.18 2wrgH1 TRP 80 HE3 -0.19 -0.15 -0.19 -0.04 7.59 7.01 2wrgH1 TRP 80 HZ2 -0.23 0.05 -0.15 -0.04 7.44 7.07 2wrgH1 TRP 80 HZ3 -0.47 -0.00 -0.19 -0.04 7.13 6.42 2wrgH1 TRP 80 HH2 -1.67 0.00 -0.19 -0.04 7.19 5.30 2wrgH1 SER 81 H 0.10 0.37 0.09 -0.55 8.46 8.47 2wrgH1 SER 81 HA 0.05 0.07 0.72 -0.75 4.49 4.57 2wrgH1 SER 81 HB2 0.14 -0.01 0.12 -0.04 3.95 4.16 2wrgH1 SER 81 HB3 0.08 -0.01 0.03 -0.04 3.93 4.00 2wrgH1 TYR 82 H 0.04 0.13 0.20 -0.55 8.29 8.10 2wrgH1 TYR 82 HA 0.12 0.54 0.57 -0.75 4.56 5.03 2wrgH1 TYR 82 HB2 -0.02 0.21 0.29 -0.04 3.06 3.50 2wrgH1 TYR 82 HB3 0.01 0.08 0.06 -0.04 2.98 3.09 2wrgH1 TYR 82 HD2 -0.04 0.03 -0.26 -0.04 7.15 6.83 2wrgH1 TYR 82 HE2 -0.05 0.04 -0.14 -0.04 6.85 6.66 2wrgH1 ILE 83 H 0.07 0.35 0.34 -0.55 8.25 8.46 2wrgH1 ILE 83 HA -0.46 0.17 1.13 -0.75 4.18 4.28 2wrgH1 ILE 83 HB -0.17 -0.08 0.07 -0.04 1.89 1.67 2wrgH1 ILE 83 HG12 -0.87 -0.00 -0.12 -0.04 1.49 0.46 2wrgH1 ILE 83 HG13 -0.15 0.09 -0.21 -0.04 1.21 0.89 2wrgH1 ILE 83 HG23 -0.41 -0.01 -0.21 -0.04 0.93 0.26 2wrgH1 ILE 83 HD13 -0.15 0.02 -0.23 -0.04 0.88 0.48 2wrgH1 VAL 84 H -0.35 0.70 0.34 -0.55 8.24 8.38 2wrgH1 VAL 84 HA -0.08 0.33 1.16 -0.75 4.13 4.78 2wrgH1 VAL 84 HB -0.21 -0.02 0.14 -0.04 2.12 1.99 2wrgH1 VAL 84 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 2wrgH1 VAL 84 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.66 2wrgH1 GLU 85 H -0.10 0.47 0.32 -0.55 8.60 8.74 2wrgH1 GLU 85 HA -0.13 0.16 0.86 -0.75 4.29 4.42 2wrgH1 GLU 85 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.91 2wrgH1 GLU 85 HB3 -0.08 0.08 -0.02 -0.04 1.99 1.94 2wrgH1 GLU 85 HG2 -0.12 0.11 0.07 -0.04 2.34 2.37 2wrgH1 GLU 85 HG3 -0.15 0.00 -0.22 -0.04 2.34 1.93 2wrgH1 THR 86 H -0.07 0.23 0.07 -0.55 8.28 7.95 2wrgH1 THR 86 HA -0.05 0.27 0.82 -0.75 4.39 4.67 2wrgH1 THR 86 HB -0.04 -0.13 0.10 -0.04 4.32 4.20 2wrgH1 THR 86 HG23 -0.07 0.11 -0.10 -0.04 1.22 1.12 2wrgH1 SER 87 H -0.03 0.19 0.03 -0.55 8.46 8.10 2wrgH1 SER 87 HA -0.02 0.09 0.32 -0.75 4.49 4.12 2wrgH1 SER 87 HB2 -0.01 0.03 -0.06 -0.04 3.95 3.86 2wrgH1 SER 87 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2wrgH1 ASN 88 H -0.03 0.04 -0.49 -0.55 8.53 7.50 2wrgH1 ASN 88 HA -0.02 0.16 0.71 -0.75 4.76 4.87 2wrgH1 ASN 88 HB2 -0.03 0.01 0.09 -0.04 2.88 2.92 2wrgH1 ASN 88 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 2wrgH1 ASN 88 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 2wrgH1 ASN 88 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2wrgH1 SER 89 H -0.02 0.32 -0.46 -0.55 8.46 7.76 2wrgH1 SER 89 HA -0.03 0.17 0.45 -0.75 4.49 4.32 2wrgH1 SER 89 HB2 -0.05 -0.01 -0.16 -0.04 3.95 3.69 2wrgH1 SER 89 HB3 -0.04 -0.06 0.05 -0.04 3.93 3.84 2wrgH1 GLU 90 H -0.01 0.20 0.00 -0.55 8.60 8.25 2wrgH1 GLU 90 HA 0.00 0.21 0.89 -0.75 4.29 4.63 2wrgH1 GLU 90 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2wrgH1 GLU 90 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 2wrgH1 GLU 90 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2wrgH1 GLU 90 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 2wrgH1 ASN 91 H 0.00 0.51 0.13 -0.55 8.53 8.63 2wrgH1 ASN 91 HA 0.02 0.10 0.53 -0.75 4.76 4.66 2wrgH1 ASN 91 HB2 0.02 -0.05 0.04 -0.04 2.88 2.84 2wrgH1 ASN 91 HB3 0.03 -0.03 -0.04 -0.04 2.79 2.71 2wrgH1 ASN 91 HD21 0.01 0.03 -0.03 -0.04 7.03 7.01 2wrgH1 ASN 91 HD22 0.03 -0.08 -0.07 -0.04 7.74 7.58 2wrgH1 GLY 92 H 0.03 0.28 -0.03 -0.55 8.43 8.16 2wrgH1 GLY 92 HA2 0.02 -0.03 0.76 -0.51 4.01 4.24 2wrgH1 GLY 92 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.72 2wrgH1 THR 93 H -0.03 0.16 0.02 -0.55 8.28 7.88 2wrgH1 THR 93 HA 0.02 0.07 0.55 -0.75 4.39 4.28 2wrgH1 THR 93 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 2wrgH1 THR 93 HG23 0.25 0.06 -0.20 -0.04 1.22 1.30 2wrgH1 CYS 94 H 0.23 0.17 0.08 -0.55 8.50 8.42 2wrgH1 CYS 94 HA 0.06 0.11 0.43 -0.75 4.58 4.43 2wrgH1 CYS 94 HB2 0.01 0.19 -0.16 -0.04 2.97 2.97 2wrgH1 CYS 94 HB3 0.02 -0.06 -0.05 -0.04 2.97 2.84 2wrgH1 TYR 95 H 0.32 0.00 -0.08 -0.55 8.29 7.97 2wrgH1 TYR 95 HA 0.11 0.17 0.65 -0.75 4.56 4.74 2wrgH1 TYR 95 HB2 0.13 -0.08 -0.01 -0.04 3.06 3.06 2wrgH1 TYR 95 HB3 0.29 -0.02 -0.05 -0.04 2.98 3.17 2wrgH1 TYR 95 HD2 0.14 0.02 -0.23 -0.04 7.15 7.04 2wrgH1 TYR 95 HE2 0.24 -0.05 -0.36 -0.04 6.85 6.64 2wrgH1 PRO 96 HA 0.09 0.04 0.24 -0.51 4.44 4.30 2wrgH1 PRO 96 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2wrgH1 PRO 96 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.97 2wrgH1 PRO 96 HG2 -0.18 0.12 0.08 -0.04 2.03 2.00 2wrgH1 PRO 96 HG3 -0.15 0.19 0.13 -0.04 2.03 2.15 2wrgH1 PRO 96 HD2 -0.78 -0.03 0.17 -0.04 3.68 2.99 2wrgH1 PRO 96 HD3 -0.16 0.26 0.14 -0.04 3.65 3.86 2wrgH1 GLY 97 H 0.10 0.23 0.21 -0.55 8.43 8.42 2wrgH1 GLY 97 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 2wrgH1 GLY 97 HA3 0.01 0.34 0.42 -0.51 4.01 4.27 2wrgH1 ASP 98 H -0.06 0.16 0.08 -0.55 8.40 8.04 2wrgH1 ASP 98 HA 0.06 0.16 0.94 -0.75 4.63 5.04 2wrgH1 ASP 98 HB2 -0.02 0.00 0.11 -0.04 2.71 2.76 2wrgH1 ASP 98 HB3 0.02 -0.00 -0.09 -0.04 2.70 2.60 2wrgH1 PHE 99 H 0.16 0.18 0.17 -0.55 8.34 8.29 2wrgH1 PHE 99 HA -0.01 0.16 0.84 -0.75 4.62 4.85 2wrgH1 PHE 99 HB2 -0.21 0.02 0.07 -0.04 3.15 3.00 2wrgH1 PHE 99 HB3 -0.23 -0.10 0.15 -0.04 3.06 2.85 2wrgH1 PHE 99 HD2 -0.17 0.04 -0.31 -0.04 7.28 6.80 2wrgH1 PHE 99 HE2 -0.16 0.04 -0.15 -0.04 7.38 7.07 2wrgH1 PHE 99 HZ -0.16 0.05 -0.17 -0.04 7.32 7.00 2wrgH1 ILE 100 H -0.14 0.68 0.23 -0.55 8.25 8.47 2wrgH1 ILE 100 HA 0.16 -0.03 0.38 -0.75 4.18 3.93 2wrgH1 ILE 100 HB -0.12 0.14 0.24 -0.04 1.89 2.11 2wrgH1 ILE 100 HG12 0.21 0.03 -0.00 -0.04 1.49 1.69 2wrgH1 ILE 100 HG13 0.08 -0.05 0.00 -0.04 1.21 1.20 2wrgH1 ILE 100 HG23 0.19 -0.02 -0.15 -0.04 0.93 0.92 2wrgH1 ILE 100 HD13 -0.44 -0.01 -0.11 -0.04 0.88 0.27 2wrgH1 ASP 101 H 0.23 0.14 0.21 -0.55 8.40 8.44 2wrgH1 ASP 101 HA 0.26 -0.01 0.36 -0.75 4.63 4.48 2wrgH1 ASP 101 HB2 0.52 0.21 -0.21 -0.04 2.71 3.19 2wrgH1 ASP 101 HB3 0.54 -0.06 0.19 -0.04 2.70 3.33 2wrgH1 TYR 102 H 0.31 0.19 -0.08 -0.55 8.29 8.16 2wrgH1 TYR 102 HA -0.22 0.14 0.20 -0.75 4.56 3.93 2wrgH1 TYR 102 HB2 -0.08 0.18 -0.04 -0.04 3.06 3.09 2wrgH1 TYR 102 HB3 -0.05 -0.04 0.12 -0.04 2.98 2.97 2wrgH1 TYR 102 HD2 -0.62 0.04 -0.05 -0.04 7.15 6.48 2wrgH1 TYR 102 HE2 -0.31 0.02 -0.11 -0.04 6.85 6.40 2wrgH1 GLU 103 H 0.01 0.12 -0.03 -0.55 8.60 8.16 2wrgH1 GLU 103 HA -0.36 0.08 0.30 -0.75 4.29 3.56 2wrgH1 GLU 103 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 2wrgH1 GLU 103 HB3 -0.08 0.08 0.00 -0.04 1.99 1.95 2wrgH1 GLU 103 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 2wrgH1 GLU 103 HG3 -0.14 0.02 0.02 -0.04 2.34 2.19 2wrgH1 GLU 104 H 0.08 0.03 -0.48 -0.55 8.60 7.68 2wrgH1 GLU 104 HA 0.04 0.11 0.46 -0.75 4.29 4.15 2wrgH1 GLU 104 HB2 0.33 0.09 0.06 -0.04 2.09 2.53 2wrgH1 GLU 104 HB3 0.31 0.05 -0.04 -0.04 1.99 2.27 2wrgH1 GLU 104 HG2 0.11 -0.09 -0.03 -0.04 2.34 2.28 2wrgH1 GLU 104 HG3 0.17 0.02 0.01 -0.04 2.34 2.50 2wrgH1 LEU 105 H -0.09 0.46 -0.10 -0.55 8.37 8.09 2wrgH1 LEU 105 HA -0.63 0.03 0.40 -0.75 4.35 3.40 2wrgH1 LEU 105 HB2 -1.50 0.08 0.06 -0.04 1.64 0.24 2wrgH1 LEU 105 HB3 -0.54 0.06 0.07 -0.04 1.64 1.19 2wrgH1 LEU 105 HG -0.47 -0.01 -0.27 -0.04 1.64 0.85 2wrgH1 LEU 105 HD13 -1.10 -0.01 -0.08 -0.04 0.93 -0.30 2wrgH1 LEU 105 HD23 -0.73 -0.00 -0.15 -0.04 0.89 -0.03 2wrgH1 ARG 106 H -0.35 0.57 -0.16 -0.55 8.46 7.97 2wrgH1 ARG 106 HA -0.20 0.01 0.27 -0.75 4.34 3.67 2wrgH1 ARG 106 HB2 -0.33 0.13 0.06 -0.04 1.90 1.72 2wrgH1 ARG 106 HB3 -0.27 -0.03 -0.05 -0.04 1.80 1.41 2wrgH1 ARG 106 HG2 -0.49 -0.10 -0.07 -0.04 1.67 0.97 2wrgH1 ARG 106 HG3 -0.84 0.26 -0.02 -0.04 1.67 1.03 2wrgH1 ARG 106 HD2 -1.77 -0.10 -0.12 -0.04 3.22 1.20 2wrgH1 ARG 106 HD3 -1.02 -0.07 -0.22 -0.04 3.22 1.87 2wrgH1 GLU 107 H -0.12 0.33 -0.46 -0.55 8.60 7.80 2wrgH1 GLU 107 HA -0.05 0.00 0.38 -0.75 4.29 3.88 2wrgH1 GLU 107 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 2wrgH1 GLU 107 HB3 -0.01 0.13 0.19 -0.04 1.99 2.26 2wrgH1 GLU 107 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2wrgH1 GLU 107 HG3 0.01 0.03 -0.22 -0.04 2.34 2.12 2wrgH1 GLN 108 H -0.05 0.47 -0.10 -0.55 8.47 8.23 2wrgH1 GLN 108 HA 0.03 0.06 0.39 -0.75 4.36 4.08 2wrgH1 GLN 108 HB2 -0.07 0.04 0.08 -0.04 2.15 2.16 2wrgH1 GLN 108 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 2wrgH1 GLN 108 HG2 0.05 0.25 0.14 -0.04 2.40 2.80 2wrgH1 GLN 108 HG3 0.07 -0.12 -0.09 -0.04 2.39 2.21 2wrgH1 GLN 108 HE21 0.14 -0.02 -0.02 -0.04 6.97 7.03 2wrgH1 GLN 108 HE22 0.13 0.00 -0.02 -0.04 7.69 7.76 2wrgH1 LEU 109 H -0.03 0.53 -0.24 -0.55 8.37 8.08 2wrgH1 LEU 109 HA 0.10 0.08 0.40 -0.75 4.35 4.17 2wrgH1 LEU 109 HB2 0.02 0.12 -0.04 -0.04 1.64 1.70 2wrgH1 LEU 109 HB3 0.25 -0.04 -0.09 -0.04 1.64 1.72 2wrgH1 LEU 109 HG 0.23 -0.01 -0.12 -0.04 1.64 1.69 2wrgH1 LEU 109 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.73 2wrgH1 LEU 109 HD23 -0.08 0.00 -0.17 -0.04 0.89 0.60 2wrgH1 SER 110 H 0.05 0.34 -0.70 -0.55 8.46 7.60 2wrgH1 SER 110 HA 0.12 -0.04 0.10 -0.75 4.49 3.91 2wrgH1 SER 110 HB2 0.06 -0.11 -0.11 -0.04 3.95 3.75 2wrgH1 SER 110 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 2wrgH1 SER 111 H 0.05 0.25 -0.33 -0.55 8.46 7.88 2wrgH1 SER 111 HA -0.07 0.22 0.36 -0.75 4.49 4.26 2wrgH1 SER 111 HB2 -0.06 0.08 0.15 -0.04 3.95 4.08 2wrgH1 SER 111 HB3 0.05 0.16 -0.06 -0.04 3.93 4.03 2wrgH1 VAL 112 H -0.66 0.65 0.29 -0.55 8.24 7.97 2wrgH1 VAL 112 HA -0.29 0.15 0.84 -0.75 4.13 4.07 2wrgH1 VAL 112 HB -2.13 -0.04 -0.13 -0.04 2.12 -0.22 2wrgH1 VAL 112 HG13 -0.46 -0.01 -0.41 -0.04 0.97 0.04 2wrgH1 VAL 112 HG23 -0.20 0.01 -0.28 -0.04 0.95 0.45 2wrgH1 SER 113 H -0.16 0.60 0.20 -0.55 8.46 8.55 2wrgH1 SER 113 HA -0.17 0.18 1.09 -0.75 4.49 4.84 2wrgH1 SER 113 HB2 -0.05 0.01 0.09 -0.04 3.95 3.97 2wrgH1 SER 113 HB3 -0.08 0.00 0.05 -0.04 3.93 3.86 2wrgH1 SER 114 H -0.02 0.07 0.17 -0.55 8.46 8.13 2wrgH1 SER 114 HA 0.03 0.29 0.79 -0.75 4.49 4.84 2wrgH1 SER 114 HB2 0.02 -0.04 0.13 -0.04 3.95 4.01 2wrgH1 SER 114 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 2wrgH1 PHE 115 H 0.18 0.46 0.15 -0.55 8.34 8.58 2wrgH1 PHE 115 HA 0.09 0.42 0.94 -0.75 4.62 5.31 2wrgH1 PHE 115 HB2 -0.16 -0.07 -0.34 -0.04 3.15 2.54 2wrgH1 PHE 115 HB3 0.14 -0.03 -0.13 -0.04 3.06 3.00 2wrgH1 PHE 115 HD2 0.29 -0.02 -0.22 -0.04 7.28 7.28 2wrgH1 PHE 115 HE2 0.30 -0.02 -0.20 -0.04 7.38 7.41 2wrgH1 PHE 115 HZ -0.82 0.01 -0.19 -0.04 7.32 6.28 2wrgH1 GLU 116 H -0.10 0.36 0.21 -0.55 8.60 8.52 2wrgH1 GLU 116 HA 0.01 0.24 1.08 -0.75 4.29 4.86 2wrgH1 GLU 116 HB2 0.00 -0.08 0.06 -0.04 2.09 2.03 2wrgH1 GLU 116 HB3 0.03 0.09 -0.11 -0.04 1.99 1.96 2wrgH1 GLU 116 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 2wrgH1 GLU 116 HG3 0.05 0.09 -0.18 -0.04 2.34 2.26 2wrgH1 LYS 117 H 0.01 0.21 0.15 -0.55 8.42 8.23 2wrgH1 LYS 117 HA -0.36 0.22 0.96 -0.75 4.32 4.38 2wrgH1 LYS 117 HB2 0.07 -0.00 0.05 -0.04 1.87 1.94 2wrgH1 LYS 117 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 2wrgH1 LYS 117 HG2 -0.23 -0.01 -0.28 -0.04 1.46 0.90 2wrgH1 LYS 117 HG3 -0.66 0.05 -0.01 -0.04 1.46 0.80 2wrgH1 LYS 117 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.53 2wrgH1 LYS 117 HD3 -0.21 -0.02 -0.05 -0.04 1.68 1.36 2wrgH1 LYS 117 HE2 -1.14 -0.02 -0.11 -0.04 2.99 1.68 2wrgH1 LYS 117 HE3 -0.53 0.03 -0.09 -0.04 2.99 2.35 2wrgH1 PHE 118 H -0.42 0.69 0.32 -0.55 8.34 8.38 2wrgH1 PHE 118 HA -0.03 0.19 0.78 -0.75 4.62 4.80 2wrgH1 PHE 118 HB2 -0.08 -0.04 0.05 -0.04 3.15 3.04 2wrgH1 PHE 118 HB3 -0.08 0.03 -0.31 -0.04 3.06 2.65 2wrgH1 PHE 118 HD2 -0.15 0.08 -0.35 -0.04 7.28 6.82 2wrgH1 PHE 118 HE2 -0.26 0.06 -0.32 -0.04 7.38 6.82 2wrgH1 PHE 118 HZ -0.37 -0.02 -0.18 -0.04 7.32 6.71 2wrgH1 GLU 119 H 0.07 0.17 0.08 -0.55 8.60 8.37 2wrgH1 GLU 119 HA -0.95 0.24 0.90 -0.75 4.29 3.72 2wrgH1 GLU 119 HB2 -0.32 -0.03 0.05 -0.04 2.09 1.75 2wrgH1 GLU 119 HB3 -0.13 -0.02 0.18 -0.04 1.99 1.98 2wrgH1 GLU 119 HG2 -0.17 0.04 -0.30 -0.04 2.34 1.87 2wrgH1 GLU 119 HG3 -1.11 0.09 -0.07 -0.04 2.34 1.21 2wrgH1 ILE 120 H -0.65 0.18 0.03 -0.55 8.25 7.26 2wrgH1 ILE 120 HA -0.24 0.04 0.27 -0.75 4.18 3.49 2wrgH1 ILE 120 HB -0.98 -0.07 -0.11 -0.04 1.89 0.69 2wrgH1 ILE 120 HG12 -1.56 0.08 -0.41 -0.04 1.49 -0.44 2wrgH1 ILE 120 HG13 -1.41 -0.04 -0.10 -0.04 1.21 -0.38 2wrgH1 ILE 120 HG23 -0.49 0.01 -0.36 -0.04 0.93 0.05 2wrgH1 ILE 120 HD13 -0.69 -0.01 -0.15 -0.04 0.88 -0.02 2wrgH1 PHE 121 H -0.16 0.19 -0.23 -0.55 8.34 7.59 2wrgH1 PHE 121 HA -0.17 0.20 0.85 -0.75 4.62 4.75 2wrgH1 PHE 121 HB2 0.05 0.28 0.09 -0.04 3.15 3.53 2wrgH1 PHE 121 HB3 -0.35 -0.01 0.00 -0.04 3.06 2.66 2wrgH1 PHE 121 HD2 -0.12 0.11 -0.02 -0.04 7.28 7.21 2wrgH1 PHE 121 HE2 -0.11 0.05 -0.20 -0.04 7.38 7.08 2wrgH1 PHE 121 HZ 0.23 -0.03 -0.31 -0.04 7.32 7.17 2wrgH1 PRO 122 HA 0.20 0.02 0.29 -0.51 4.44 4.44 2wrgH1 PRO 122 HB2 -0.05 -0.09 -0.12 -0.04 2.28 1.99 2wrgH1 PRO 122 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 2wrgH1 PRO 122 HG2 -0.01 0.02 0.00 -0.04 2.03 2.00 2wrgH1 PRO 122 HG3 0.00 0.10 -0.04 -0.04 2.03 2.06 2wrgH1 PRO 122 HD2 -0.02 0.05 0.11 -0.04 3.68 3.78 2wrgH1 PRO 122 HD3 -0.00 0.43 -0.31 -0.04 3.65 3.73 2wrgH1 LYS 123 H 0.06 0.11 0.11 -0.55 8.42 8.13 2wrgH1 LYS 123 HA -0.32 0.17 0.30 -0.75 4.32 3.71 2wrgH1 LYS 123 HB2 -2.04 0.10 0.09 -0.04 1.87 -0.03 2wrgH1 LYS 123 HB3 -0.37 -0.10 0.14 -0.04 1.79 1.41 2wrgH1 LYS 123 HG2 -0.29 -0.05 -0.31 -0.04 1.46 0.77 2wrgH1 LYS 123 HG3 -0.61 0.06 -0.04 -0.04 1.46 0.83 2wrgH1 LYS 123 HD2 -1.03 0.07 -0.04 -0.04 1.69 0.64 2wrgH1 LYS 123 HD3 -0.29 -0.05 -0.05 -0.04 1.68 1.24 2wrgH1 LYS 123 HE2 -0.18 -0.10 -0.22 -0.04 2.99 2.45 2wrgH1 LYS 123 HE3 -0.25 0.16 -0.12 -0.04 2.99 2.74 2wrgH1 THR 124 H -0.06 0.11 -0.04 -0.55 8.28 7.75 2wrgH1 THR 124 HA -0.05 0.14 0.68 -0.75 4.39 4.40 2wrgH1 THR 124 HB -0.02 0.03 0.08 -0.04 4.32 4.37 2wrgH1 THR 124 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.13 2wrgH1 SER 125 H -0.08 0.25 -0.15 -0.55 8.46 7.94 2wrgH1 SER 125 HA -0.06 0.01 0.32 -0.75 4.49 4.00 2wrgH1 SER 125 HB2 -0.04 0.13 0.24 -0.04 3.95 4.24 2wrgH1 SER 125 HB3 -0.07 -0.11 -0.55 -0.04 3.93 3.16 2wrgH1 SER 126 H -0.28 0.53 -0.06 -0.55 8.46 8.10 2wrgH1 SER 126 HA -0.38 0.04 0.37 -0.75 4.49 3.77 2wrgH1 SER 126 HB2 -0.87 0.32 -0.01 -0.04 3.95 3.35 2wrgH1 SER 126 HB3 -1.52 -0.05 -0.02 -0.04 3.93 2.30 2wrgH1 TRP 127 H -0.20 0.07 -0.19 -0.55 7.97 7.10 2wrgH1 TRP 127 HA -0.09 0.27 0.85 -0.75 4.62 4.91 2wrgH1 TRP 127 HB2 -0.12 -0.02 0.13 -0.04 3.23 3.18 2wrgH1 TRP 127 HB3 -0.12 -0.01 0.00 -0.04 3.23 3.06 2wrgH1 TRP 127 HD1 -0.21 0.01 -0.01 -0.04 7.22 6.98 2wrgH1 TRP 127 HE1 -0.13 0.13 -0.09 -0.04 10.20 10.08 2wrgH1 TRP 127 HE3 -0.22 0.11 -0.03 -0.04 7.59 7.41 2wrgH1 TRP 127 HZ2 -0.45 0.06 -0.03 -0.04 7.44 6.98 2wrgH1 TRP 127 HZ3 -0.28 -0.08 -0.03 -0.04 7.13 6.71 2wrgH1 TRP 127 HH2 -0.59 -0.05 -0.01 -0.04 7.19 6.50 2wrgH1 PRO 128 HA 0.04 0.07 0.75 -0.51 4.44 4.79 2wrgH1 PRO 128 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 2wrgH1 PRO 128 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 2wrgH1 PRO 128 HG2 0.03 0.01 -0.04 -0.04 2.03 1.98 2wrgH1 PRO 128 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2wrgH1 PRO 128 HD2 0.05 0.18 0.20 -0.04 3.68 4.08 2wrgH1 PRO 128 HD3 -0.07 0.25 -0.44 -0.04 3.65 3.34 2wrgH1 ASN 129 H -0.02 0.09 0.13 -0.55 8.53 8.19 2wrgH1 ASN 129 HA -0.12 -0.03 0.34 -0.75 4.76 4.20 2wrgH1 ASN 129 HB2 -0.01 0.32 0.15 -0.04 2.88 3.30 2wrgH1 ASN 129 HB3 -0.20 -0.02 0.18 -0.04 2.79 2.71 2wrgH1 ASN 129 HD21 0.01 -0.05 -0.09 -0.04 7.03 6.85 2wrgH1 ASN 129 HD22 0.05 0.17 -0.20 -0.04 7.74 7.72 2wrgH1 HIS 130 H 0.04 0.18 -0.56 -0.55 8.41 7.53 2wrgH1 HIS 130 HA -0.19 0.15 0.72 -0.75 4.63 4.55 2wrgH1 HIS 130 HB2 -0.09 0.02 -0.20 -0.04 3.26 2.95 2wrgH1 HIS 130 HB3 -0.32 0.01 -0.03 -0.04 3.20 2.82 2wrgH1 HIS 130 HD2 -1.22 -0.03 -0.04 -0.04 6.97 5.63 2wrgH1 HIS 130 HE1 -0.06 0.15 -0.04 -0.04 7.75 7.76 2wrgH1 GLU 131 H -0.08 0.59 0.07 -0.55 8.60 8.63 2wrgH1 GLU 131 HA -0.07 -0.01 0.65 -0.75 4.29 4.12 2wrgH1 GLU 131 HB2 -0.10 0.18 -0.30 -0.04 2.09 1.82 2wrgH1 GLU 131 HB3 -0.13 0.02 0.01 -0.04 1.99 1.84 2wrgH1 GLU 131 HG2 -0.08 -0.06 -0.04 -0.04 2.34 2.11 2wrgH1 GLU 131 HG3 -0.10 0.02 0.02 -0.04 2.34 2.25 2wrgH1 THR 132 H -0.09 0.40 0.08 -0.55 8.28 8.13 2wrgH1 THR 132 HA -0.09 -0.02 0.67 -0.75 4.39 4.19 2wrgH1 THR 132 HB -0.07 -0.11 0.13 -0.04 4.32 4.23 2wrgH1 THR 132 HG23 -0.04 0.01 0.02 -0.04 1.22 1.16 2wrgH1 THR 132 H -0.09 0.40 0.08 -0.55 8.28 8.13 2wrgH1 THR 132 HA -0.09 -0.02 0.67 -0.75 4.39 4.19 2wrgH1 THR 132 HB -0.07 -0.11 0.13 -0.04 4.32 4.23 2wrgH1 THR 132 HG23 -0.04 0.01 0.02 -0.04 1.22 1.16 2wrgH1 LYS 133 H -0.10 0.12 0.06 -0.55 8.42 7.95 2wrgH1 LYS 133 HA -0.15 -0.02 0.31 -0.75 4.32 3.71 2wrgH1 LYS 133 HB2 -0.18 0.19 -0.30 -0.04 1.87 1.53 2wrgH1 LYS 133 HB3 -0.22 0.02 0.14 -0.04 1.79 1.68 2wrgH1 LYS 133 HG2 -0.11 -0.01 0.04 -0.04 1.46 1.35 2wrgH1 LYS 133 HG3 -0.10 -0.08 -0.10 -0.04 1.46 1.14 2wrgH1 LYS 133 HD2 -0.11 0.01 -0.06 -0.04 1.69 1.50 2wrgH1 LYS 133 HD3 -0.13 0.03 0.00 -0.04 1.68 1.55 2wrgH1 LYS 133 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.88 2wrgH1 LYS 133 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2wrgH1 GLY 134 H -0.21 0.12 -1.16 -0.55 8.43 6.63 2wrgH1 GLY 134 HA2 -0.84 0.11 0.64 -0.51 4.01 3.41 2wrgH1 GLY 134 HA3 -0.31 0.20 0.36 -0.51 4.01 3.75 2wrgH1 VAL 135 H -0.32 0.43 -0.48 -0.55 8.24 7.33 2wrgH1 VAL 135 HA 0.11 0.22 0.62 -0.75 4.13 4.33 2wrgH1 VAL 135 HB 0.10 0.00 -0.34 -0.04 2.12 1.84 2wrgH1 VAL 135 HG13 0.05 -0.02 -0.35 -0.04 0.97 0.61 2wrgH1 VAL 135 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.57 2wrgH1 THR 136 H 0.21 0.71 0.16 -0.55 8.28 8.81 2wrgH1 THR 136 HA 0.12 0.15 0.79 -0.75 4.39 4.69 2wrgH1 THR 136 HB 0.58 0.15 -0.20 -0.04 4.32 4.82 2wrgH1 THR 136 HG23 0.54 -0.08 -0.04 -0.04 1.22 1.60 2wrgH1 ALA 137 H 0.11 0.21 0.15 -0.55 8.40 8.32 2wrgH1 ALA 137 HA 0.07 0.07 0.37 -0.75 4.34 4.10 2wrgH1 ALA 137 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2wrgH1 ALA 138 H 0.14 -0.01 -0.27 -0.55 8.40 7.72 2wrgH1 ALA 138 HA 0.03 0.14 0.46 -0.75 4.34 4.22 2wrgH1 ALA 138 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 2wrgH1 CYS 139 H 0.16 0.11 -0.33 -0.55 8.50 7.89 2wrgH1 CYS 139 HA -0.02 0.13 0.69 -0.75 4.58 4.63 2wrgH1 CYS 139 HB2 0.05 0.13 0.09 -0.04 2.97 3.20 2wrgH1 CYS 139 HB3 -0.21 -0.00 -0.08 -0.04 2.97 2.64 2wrgH1 SER 140 H 0.05 0.32 -0.34 -0.55 8.46 7.94 2wrgH1 SER 140 HA 0.10 -0.03 0.51 -0.75 4.49 4.31 2wrgH1 SER 140 HB2 0.04 -0.01 -0.35 -0.04 3.95 3.60 2wrgH1 SER 140 HB3 0.06 -0.04 -0.10 -0.04 3.93 3.80 2wrgH1 TYR 141 H 0.16 0.62 0.10 -0.55 8.29 8.63 2wrgH1 TYR 141 HA 0.02 0.12 0.94 -0.75 4.56 4.88 2wrgH1 TYR 141 HB2 0.03 0.03 -0.10 -0.04 3.06 2.98 2wrgH1 TYR 141 HB3 0.04 0.01 0.01 -0.04 2.98 3.00 2wrgH1 TYR 141 HD2 0.02 0.03 -0.10 -0.04 7.15 7.07 2wrgH1 TYR 141 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2wrgH1 ALA 142 H -0.54 0.17 0.09 -0.55 8.40 7.57 2wrgH1 ALA 142 HA -0.30 0.02 0.32 -0.75 4.34 3.63 2wrgH1 ALA 142 HB3 -0.42 0.04 0.06 -0.04 1.41 1.06 2wrgH1 GLY 143 H -0.08 0.09 -0.38 -0.55 8.43 7.50 2wrgH1 GLY 143 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.70 2wrgH1 GLY 143 HA3 -0.03 0.09 0.43 -0.51 4.01 3.99 2wrgH1 ALA 144 H 0.00 0.46 -0.63 -0.55 8.40 7.69 2wrgH1 ALA 144 HA 0.03 0.01 0.41 -0.75 4.34 4.04 2wrgH1 ALA 144 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 2wrgH1 SER 145 H 0.04 0.07 0.10 -0.55 8.46 8.12 2wrgH1 SER 145 HA 0.08 0.13 0.46 -0.75 4.49 4.40 2wrgH1 SER 145 HB2 0.04 -0.01 -0.05 -0.04 3.95 3.88 2wrgH1 SER 145 HB3 0.07 -0.09 -0.49 -0.04 3.93 3.39 2wrgH1 SER 146 H 0.13 0.46 0.11 -0.55 8.46 8.62 2wrgH1 SER 146 HA 0.14 0.09 0.66 -0.75 4.49 4.62 2wrgH1 SER 146 HB2 0.17 -0.03 -0.15 -0.04 3.95 3.90 2wrgH1 SER 146 HB3 0.15 0.16 0.09 -0.04 3.93 4.28 2wrgH1 PHE 147 H 0.21 0.23 0.19 -0.55 8.34 8.41 2wrgH1 PHE 147 HA -0.02 0.06 0.77 -0.75 4.62 4.67 2wrgH1 PHE 147 HB2 0.16 0.01 -0.09 -0.04 3.15 3.19 2wrgH1 PHE 147 HB3 0.18 0.13 0.03 -0.04 3.06 3.36 2wrgH1 PHE 147 HD2 0.22 0.18 0.08 -0.04 7.28 7.72 2wrgH1 PHE 147 HE2 0.03 -0.05 -0.28 -0.04 7.38 7.04 2wrgH1 PHE 147 HZ -0.12 -0.03 -0.17 -0.04 7.32 6.96 2wrgH1 TYR 148 H -1.64 0.06 0.10 -0.55 8.29 6.27 2wrgH1 TYR 148 HA -0.17 0.19 0.46 -0.75 4.56 4.28 2wrgH1 TYR 148 HB2 -0.51 -0.01 0.06 -0.04 3.06 2.55 2wrgH1 TYR 148 HB3 -0.21 0.30 -0.06 -0.04 2.98 2.97 2wrgH1 TYR 148 HD2 -0.73 0.03 -0.30 -0.04 7.15 6.11 2wrgH1 TYR 148 HE2 -0.09 0.06 -0.04 -0.04 6.85 6.73 2wrgH1 ARG 149 H 0.04 0.70 0.34 -0.55 8.46 8.99 2wrgH1 ARG 149 HA 0.11 0.08 0.40 -0.75 4.34 4.18 2wrgH1 ARG 149 HB2 -0.17 -0.01 0.07 -0.04 1.90 1.75 2wrgH1 ARG 149 HB3 -0.27 -0.04 0.06 -0.04 1.80 1.50 2wrgH1 ARG 149 HG2 -0.04 0.23 0.01 -0.04 1.67 1.83 2wrgH1 ARG 149 HG3 -0.11 -0.04 -0.07 -0.04 1.67 1.41 2wrgH1 ARG 149 HD2 -0.09 -0.04 -0.00 -0.04 3.22 3.04 2wrgH1 ARG 149 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 2wrgH1 ASN 150 H 0.03 0.28 -0.03 -0.55 8.53 8.26 2wrgH1 ASN 150 HA -0.01 0.11 0.71 -0.75 4.76 4.82 2wrgH1 ASN 150 HB2 -0.06 0.18 -0.06 -0.04 2.88 2.90 2wrgH1 ASN 150 HB3 -0.09 0.00 0.14 -0.04 2.79 2.80 2wrgH1 ASN 150 HD21 -0.12 -0.01 -0.19 -0.04 7.03 6.67 2wrgH1 ASN 150 HD22 -0.08 0.17 -0.64 -0.04 7.74 7.15 2wrgH1 LEU 151 H 0.27 0.18 -0.28 -0.55 8.37 7.99 2wrgH1 LEU 151 HA 0.30 0.23 0.92 -0.75 4.35 5.04 2wrgH1 LEU 151 HB2 0.07 -0.09 -0.05 -0.04 1.64 1.53 2wrgH1 LEU 151 HB3 0.38 -0.03 -0.22 -0.04 1.64 1.73 2wrgH1 LEU 151 HG 0.14 0.16 -0.14 -0.04 1.64 1.76 2wrgH1 LEU 151 HD13 0.10 -0.00 -0.22 -0.04 0.93 0.77 2wrgH1 LEU 151 HD23 -0.16 -0.04 -0.20 -0.04 0.89 0.45 2wrgH1 LEU 152 H 0.27 0.72 0.01 -0.55 8.37 8.83 2wrgH1 LEU 152 HA 0.28 0.18 0.89 -0.75 4.35 4.95 2wrgH1 LEU 152 HB2 0.12 0.02 -0.20 -0.04 1.64 1.53 2wrgH1 LEU 152 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 2wrgH1 LEU 152 HG -0.35 -0.01 -0.05 -0.04 1.64 1.19 2wrgH1 LEU 152 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.77 2wrgH1 LEU 152 HD23 -0.11 -0.02 -0.21 -0.04 0.89 0.51 2wrgH1 TRP 153 H 0.04 0.26 0.07 -0.55 7.97 7.79 2wrgH1 TRP 153 HA -0.19 0.06 0.60 -0.75 4.62 4.34 2wrgH1 TRP 153 HB2 -1.34 -0.02 0.02 -0.04 3.23 1.85 2wrgH1 TRP 153 HB3 -0.55 -0.01 0.24 -0.04 3.23 2.87 2wrgH1 TRP 153 HD1 -0.10 0.23 -0.55 -0.04 7.22 6.76 2wrgH1 TRP 153 HE1 0.04 -0.05 -0.18 -0.04 10.20 9.96 2wrgH1 TRP 153 HE3 -0.83 0.06 -0.33 -0.04 7.59 6.45 2wrgH1 TRP 153 HZ2 -0.73 -0.05 -0.12 -0.04 7.44 6.49 2wrgH1 TRP 153 HZ3 -0.06 -0.08 -0.23 -0.04 7.13 6.72 2wrgH1 TRP 153 HH2 -0.19 -0.07 -0.10 -0.04 7.19 6.79 2wrgH1 LEU 154 H 0.00 0.28 0.21 -0.55 8.37 8.32 2wrgH1 LEU 154 HA -0.14 0.17 0.47 -0.75 4.35 4.09 2wrgH1 LEU 154 HB2 -0.21 -0.01 0.18 -0.04 1.64 1.56 2wrgH1 LEU 154 HB3 -0.35 0.02 -0.05 -0.04 1.64 1.21 2wrgH1 LEU 154 HG -0.64 0.02 -0.02 -0.04 1.64 0.96 2wrgH1 LEU 154 HD13 -1.91 -0.01 -0.04 -0.04 0.93 -1.07 2wrgH1 LEU 154 HD23 -0.59 0.01 -0.16 -0.04 0.89 0.11 2wrgH1 THR 155 H -0.12 0.53 0.34 -0.55 8.28 8.49 2wrgH1 THR 155 HA 0.06 0.11 0.89 -0.75 4.39 4.70 2wrgH1 THR 155 HB -0.25 -0.02 0.22 -0.04 4.32 4.23 2wrgH1 THR 155 HG23 -0.64 -0.00 -0.10 -0.04 1.22 0.44 2wrgH1 LYS 156 H -0.04 0.55 0.29 -0.55 8.42 8.67 2wrgH1 LYS 156 HA 0.03 0.12 0.35 -0.75 4.32 4.07 2wrgH1 LYS 156 HB2 0.09 -0.18 -0.25 -0.04 1.87 1.49 2wrgH1 LYS 156 HB3 0.19 0.04 -0.10 -0.04 1.79 1.87 2wrgH1 LYS 156 HG2 -0.06 0.17 -0.05 -0.04 1.46 1.48 2wrgH1 LYS 156 HG3 -0.03 -0.20 -0.33 -0.04 1.46 0.85 2wrgH1 LYS 156 HD2 0.03 -0.12 -0.21 -0.04 1.69 1.35 2wrgH1 LYS 156 HD3 -0.00 -0.06 -0.49 -0.04 1.68 1.09 2wrgH1 LYS 156 HE2 -0.05 0.29 -0.07 -0.04 2.99 3.11 2wrgH1 LYS 156 HE3 -0.03 -0.22 -0.05 -0.04 2.99 2.65 2wrgH1 LYS 157 H -0.10 0.54 0.10 -0.55 8.42 8.40 2wrgH1 LYS 157 HA -0.08 0.09 0.85 -0.75 4.32 4.43 2wrgH1 LYS 157 HB2 -0.13 -0.09 -0.22 -0.04 1.87 1.38 2wrgH1 LYS 157 HB3 -0.17 0.24 0.09 -0.04 1.79 1.91 2wrgH1 LYS 157 HG2 -0.08 0.01 -0.28 -0.04 1.46 1.07 2wrgH1 LYS 157 HG3 -0.07 -0.05 -0.13 -0.04 1.46 1.16 2wrgH1 LYS 157 HD2 -0.10 -0.00 -0.42 -0.04 1.69 1.12 2wrgH1 LYS 157 HD3 -0.10 0.03 -0.15 -0.04 1.68 1.42 2wrgH1 LYS 157 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.82 2wrgH1 LYS 157 HE3 -0.05 -0.00 -0.09 -0.04 2.99 2.81 2wrgH1 GLY 158 H -0.06 0.16 0.04 -0.55 8.43 8.02 2wrgH1 GLY 158 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 2wrgH1 GLY 158 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 2wrgH1 SER 159 H -0.03 0.08 -0.17 -0.55 8.46 7.79 2wrgH1 SER 159 HA -0.00 -0.01 0.17 -0.75 4.49 3.90 2wrgH1 SER 159 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 2wrgH1 SER 159 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2wrgH1 SER 160 H -0.00 -0.02 -0.45 -0.55 8.46 7.44 2wrgH1 SER 160 HA 0.03 -0.04 0.50 -0.75 4.49 4.23 2wrgH1 SER 160 HB2 -0.03 0.24 -0.43 -0.04 3.95 3.69 2wrgH1 SER 160 HB3 -0.06 0.02 0.07 -0.04 3.93 3.91 2wrgH1 TYR 161 H 0.14 0.13 0.02 -0.55 8.29 8.04 2wrgH1 TYR 161 HA -0.05 0.27 0.91 -0.75 4.56 4.93 2wrgH1 TYR 161 HB2 0.07 -0.13 -0.06 -0.04 3.06 2.90 2wrgH1 TYR 161 HB3 0.08 0.05 0.27 -0.04 2.98 3.34 2wrgH1 TYR 161 HD2 0.16 -0.04 -0.28 -0.04 7.15 6.95 2wrgH1 TYR 161 HE2 0.07 0.09 -0.25 -0.04 6.85 6.71 2wrgH1 PRO 162 HA 0.09 -0.05 0.60 -0.51 4.44 4.57 2wrgH1 PRO 162 HB2 0.02 0.08 -0.03 -0.04 2.28 2.32 2wrgH1 PRO 162 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 2wrgH1 PRO 162 HG2 -0.43 0.07 0.12 -0.04 2.03 1.75 2wrgH1 PRO 162 HG3 -0.22 0.01 0.10 -0.04 2.03 1.88 2wrgH1 PRO 162 HD2 -0.44 0.32 0.20 -0.04 3.68 3.72 2wrgH1 PRO 162 HD3 -0.12 0.02 -0.25 -0.04 3.65 3.26 2wrgH1 LYS 163 H 0.13 0.04 0.22 -0.55 8.42 8.25 2wrgH1 LYS 163 HA 0.12 0.15 0.49 -0.75 4.32 4.33 2wrgH1 LYS 163 HB2 0.11 -0.03 0.16 -0.04 1.87 2.07 2wrgH1 LYS 163 HB3 0.09 -0.06 0.14 -0.04 1.79 1.93 2wrgH1 LYS 163 HG2 0.08 -0.00 -0.23 -0.04 1.46 1.27 2wrgH1 LYS 163 HG3 0.05 0.05 -0.11 -0.04 1.46 1.40 2wrgH1 LYS 163 HD2 0.23 -0.01 -0.04 -0.04 1.69 1.82 2wrgH1 LYS 163 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.71 2wrgH1 LYS 163 HE2 0.10 0.00 -0.08 -0.04 2.99 2.97 2wrgH1 LYS 163 HE3 0.18 0.02 -0.09 -0.04 2.99 3.06 2wrgH1 LEU 164 H 0.09 0.57 0.45 -0.55 8.37 8.94 2wrgH1 LEU 164 HA 0.14 0.15 0.83 -0.75 4.35 4.72 2wrgH1 LEU 164 HB2 0.13 -0.02 0.10 -0.04 1.64 1.80 2wrgH1 LEU 164 HB3 -0.13 0.13 0.11 -0.04 1.64 1.71 2wrgH1 LEU 164 HG -0.05 0.03 0.26 -0.04 1.64 1.84 2wrgH1 LEU 164 HD13 0.00 0.01 -0.20 -0.04 0.93 0.69 2wrgH1 LEU 164 HD23 -0.62 -0.00 -0.04 -0.04 0.89 0.19 2wrgH1 SER 165 H 0.10 0.18 0.11 -0.55 8.46 8.30 2wrgH1 SER 165 HA 0.07 0.36 1.03 -0.75 4.49 5.18 2wrgH1 SER 165 HB2 0.06 0.00 -0.18 -0.04 3.95 3.79 2wrgH1 SER 165 HB3 0.05 -0.03 0.19 -0.04 3.93 4.10 2wrgH1 LYS 166 H 0.10 0.38 0.18 -0.55 8.42 8.53 2wrgH1 LYS 166 HA -0.08 0.14 0.90 -0.75 4.32 4.54 2wrgH1 LYS 166 HB2 -0.10 -0.01 0.08 -0.04 1.87 1.79 2wrgH1 LYS 166 HB3 -0.43 -0.05 0.09 -0.04 1.79 1.35 2wrgH1 LYS 166 HG2 -1.59 -0.00 -0.00 -0.04 1.46 -0.18 2wrgH1 LYS 166 HG3 -0.60 0.03 0.01 -0.04 1.46 0.86 2wrgH1 LYS 166 HD2 -0.23 -0.00 0.14 -0.04 1.69 1.55 2wrgH1 LYS 166 HD3 -0.65 0.15 0.08 -0.04 1.68 1.22 2wrgH1 LYS 166 HE2 -0.37 -0.03 0.08 -0.04 2.99 2.63 2wrgH1 LYS 166 HE3 -0.10 -0.00 0.12 -0.04 2.99 2.96 2wrgH1 SER 167 H 0.09 0.24 0.27 -0.55 8.46 8.51 2wrgH1 SER 167 HA 0.32 0.26 1.17 -0.75 4.49 5.48 2wrgH1 SER 167 HB2 0.10 -0.04 -0.02 -0.04 3.95 3.95 2wrgH1 SER 167 HB3 0.11 0.02 -0.02 -0.04 3.93 4.00 2wrgH1 TYR 168 H 0.33 0.57 0.37 -0.55 8.29 9.01 2wrgH1 TYR 168 HA 0.11 0.18 0.98 -0.75 4.56 5.08 2wrgH1 TYR 168 HB2 -0.16 0.10 -0.12 -0.04 3.06 2.84 2wrgH1 TYR 168 HB3 0.05 -0.05 0.05 -0.04 2.98 2.98 2wrgH1 TYR 168 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.02 2wrgH1 TYR 168 HE2 0.07 -0.04 -0.11 -0.04 6.85 6.73 2wrgH1 VAL 169 H -0.50 0.21 0.19 -0.55 8.24 7.59 2wrgH1 VAL 169 HA -0.22 0.31 1.09 -0.75 4.13 4.55 2wrgH1 VAL 169 HB -0.23 -0.03 0.07 -0.04 2.12 1.89 2wrgH1 VAL 169 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.69 2wrgH1 VAL 169 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.73 2wrgH1 ASN 170 H -0.16 0.63 0.12 -0.55 8.53 8.58 2wrgH1 ASN 170 HA -0.18 0.14 0.64 -0.75 4.76 4.61 2wrgH1 ASN 170 HB2 0.10 0.07 -0.03 -0.04 2.88 2.98 2wrgH1 ASN 170 HB3 0.01 -0.12 0.25 -0.04 2.79 2.89 2wrgH1 ASN 170 HD21 0.13 0.25 -0.05 -0.04 7.03 7.32 2wrgH1 ASN 170 HD22 0.15 -0.02 -0.30 -0.04 7.74 7.53 2wrgH1 ASN 171 H -0.16 0.37 0.15 -0.55 8.53 8.34 2wrgH1 ASN 171 HA -0.06 0.15 0.81 -0.75 4.76 4.90 2wrgH1 ASN 171 HB2 -0.10 0.06 0.09 -0.04 2.88 2.89 2wrgH1 ASN 171 HB3 -0.07 0.02 0.19 -0.04 2.79 2.89 2wrgH1 ASN 171 HD21 -0.09 -0.00 -0.05 -0.04 7.03 6.84 2wrgH1 ASN 171 HD22 -0.10 0.04 -0.01 -0.04 7.74 7.63 2wrgH1 LYS 172 H -0.03 0.07 -0.40 -0.55 8.42 7.50 2wrgH1 LYS 172 HA -0.08 0.19 0.52 -0.75 4.32 4.20 2wrgH1 LYS 172 HB2 -0.01 0.05 -0.02 -0.04 1.87 1.85 2wrgH1 LYS 172 HB3 -0.06 0.05 -0.01 -0.04 1.79 1.73 2wrgH1 LYS 172 HG2 -0.12 -0.12 -0.07 -0.04 1.46 1.11 2wrgH1 LYS 172 HG3 -0.19 0.05 -0.09 -0.04 1.46 1.20 2wrgH1 LYS 172 HD2 -0.24 0.02 -0.05 -0.04 1.69 1.37 2wrgH1 LYS 172 HD3 -0.21 0.04 -0.10 -0.04 1.68 1.37 2wrgH1 LYS 172 HE2 -0.72 -0.00 -0.10 -0.04 2.99 2.12 2wrgH1 LYS 172 HE3 -1.57 0.00 -0.13 -0.04 2.99 1.25 2wrgH1 GLY 173 H -0.01 0.05 -0.15 -0.55 8.43 7.77 2wrgH1 GLY 173 HA2 0.00 -0.01 0.29 -0.51 4.01 3.77 2wrgH1 GLY 173 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 2wrgH1 LYS 174 H 0.02 0.11 -0.16 -0.55 8.42 7.84 2wrgH1 LYS 174 HA 0.04 0.07 0.47 -0.75 4.32 4.13 2wrgH1 LYS 174 HB2 0.05 0.46 0.30 -0.04 1.87 2.64 2wrgH1 LYS 174 HB3 0.02 0.09 0.06 -0.04 1.79 1.92 2wrgH1 LYS 174 HG2 0.00 0.07 -0.38 -0.04 1.46 1.11 2wrgH1 LYS 174 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 2wrgH1 LYS 174 HD2 0.01 -0.09 -0.18 -0.04 1.69 1.39 2wrgH1 LYS 174 HD3 0.04 0.06 -0.27 -0.04 1.68 1.47 2wrgH1 LYS 174 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 2wrgH1 LYS 174 HE3 -0.00 0.12 -0.11 -0.04 2.99 2.96 2wrgH1 GLU 175 H 0.08 0.28 0.26 -0.55 8.60 8.67 2wrgH1 GLU 175 HA 0.11 0.24 0.59 -0.75 4.29 4.48 2wrgH1 GLU 175 HB2 0.12 -0.04 0.07 -0.04 2.09 2.20 2wrgH1 GLU 175 HB3 0.15 -0.03 -0.05 -0.04 1.99 2.02 2wrgH1 GLU 175 HG2 0.10 0.02 -0.05 -0.04 2.34 2.37 2wrgH1 GLU 175 HG3 0.08 -0.01 0.06 -0.04 2.34 2.43 2wrgH1 VAL 176 H 0.17 0.50 0.29 -0.55 8.24 8.66 2wrgH1 VAL 176 HA 0.22 0.39 1.15 -0.75 4.13 5.13 2wrgH1 VAL 176 HB 0.26 -0.09 0.13 -0.04 2.12 2.37 2wrgH1 VAL 176 HG13 0.23 0.01 -0.26 -0.04 0.97 0.91 2wrgH1 VAL 176 HG23 0.26 0.01 -0.15 -0.04 0.95 1.04 2wrgH1 LEU 177 H 0.24 0.43 0.11 -0.55 8.37 8.61 2wrgH1 LEU 177 HA 0.30 0.16 0.74 -0.75 4.35 4.80 2wrgH1 LEU 177 HB2 0.24 -0.02 -0.03 -0.04 1.64 1.78 2wrgH1 LEU 177 HB3 0.31 -0.02 0.12 -0.04 1.64 2.01 2wrgH1 LEU 177 HG 0.27 -0.01 -0.33 -0.04 1.64 1.54 2wrgH1 LEU 177 HD13 0.38 0.02 -0.10 -0.04 0.93 1.18 2wrgH1 LEU 177 HD23 -0.04 0.00 -0.14 -0.04 0.89 0.67 2wrgH1 VAL 178 H 0.33 0.53 0.37 -0.55 8.24 8.91 2wrgH1 VAL 178 HA 0.17 0.17 1.07 -0.75 4.13 4.78 2wrgH1 VAL 178 HB 0.34 -0.05 0.09 -0.04 2.12 2.46 2wrgH1 VAL 178 HG13 0.44 0.01 -0.22 -0.04 0.97 1.15 2wrgH1 VAL 178 HG23 0.11 0.01 -0.19 -0.04 0.95 0.84 2wrgH1 LEU 179 H 0.21 0.25 0.20 -0.55 8.37 8.49 2wrgH1 LEU 179 HA 0.23 0.33 1.20 -0.75 4.35 5.35 2wrgH1 LEU 179 HB2 0.07 0.06 -0.01 -0.04 1.64 1.72 2wrgH1 LEU 179 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 2wrgH1 LEU 179 HG 0.24 -0.06 -0.24 -0.04 1.64 1.54 2wrgH1 LEU 179 HD13 0.20 0.01 -0.16 -0.04 0.93 0.94 2wrgH1 LEU 179 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 2wrgH1 TRP 180 H -0.22 0.59 0.39 -0.55 7.97 8.18 2wrgH1 TRP 180 HA 0.02 0.19 0.32 -0.75 4.62 4.39 2wrgH1 TRP 180 HB2 0.02 0.09 0.08 -0.04 3.23 3.37 2wrgH1 TRP 180 HB3 0.10 0.06 -0.11 -0.04 3.23 3.25 2wrgH1 TRP 180 HD1 -0.05 0.16 -0.32 -0.04 7.22 6.96 2wrgH1 TRP 180 HE1 -0.61 -0.03 -0.26 -0.04 10.20 9.26 2wrgH1 TRP 180 HE3 0.27 -0.04 -0.63 -0.04 7.59 7.16 2wrgH1 TRP 180 HZ2 0.20 -0.02 -0.18 -0.04 7.44 7.39 2wrgH1 TRP 180 HZ3 -0.00 0.03 -0.34 -0.04 7.13 6.78 2wrgH1 TRP 180 HH2 -0.62 -0.00 -0.27 -0.04 7.19 6.26 2wrgH1 GLY 181 H 0.21 0.58 0.27 -0.55 8.43 8.95 2wrgH1 GLY 181 HA2 -0.28 0.28 1.12 -0.51 4.01 4.62 2wrgH1 GLY 181 HA3 -0.18 -0.03 0.22 -0.51 4.01 3.51 2wrgH1 VAL 182 H -0.26 0.59 0.30 -0.55 8.24 8.32 2wrgH1 VAL 182 HA -0.17 0.36 0.99 -0.75 4.13 4.55 2wrgH1 VAL 182 HB -0.15 -0.08 0.09 -0.04 2.12 1.93 2wrgH1 VAL 182 HG13 -0.27 0.01 -0.22 -0.04 0.97 0.45 2wrgH1 VAL 182 HG23 -0.25 -0.01 -0.21 -0.04 0.95 0.43 2wrgH1 HIS 183 H -0.25 0.64 0.21 -0.55 8.41 8.46 2wrgH1 HIS 183 HA -0.38 0.17 0.79 -0.75 4.63 4.46 2wrgH1 HIS 183 HB2 -0.50 -0.00 -0.12 -0.04 3.26 2.60 2wrgH1 HIS 183 HB3 -0.18 -0.06 0.04 -0.04 3.20 2.96 2wrgH1 HIS 183 HD2 -0.33 0.06 -0.24 -0.04 6.97 6.41 2wrgH1 HIS 183 HE1 0.37 -0.07 -0.12 -0.04 7.75 7.88 2wrgH1 HIS 184 H -0.35 0.84 0.33 -0.55 8.41 8.68 2wrgH1 HIS 184 HA -0.18 0.11 0.85 -0.75 4.63 4.66 2wrgH1 HIS 184 HB2 -0.09 -0.03 0.22 -0.04 3.26 3.32 2wrgH1 HIS 184 HB3 -0.07 0.16 -0.00 -0.04 3.20 3.24 2wrgH1 HIS 184 HD2 -0.05 -0.06 -0.08 -0.04 6.97 6.72 2wrgH1 HIS 184 HE1 0.06 0.05 -0.19 -0.04 7.75 7.63 2wrgH1 PRO 185 HA 0.02 0.04 0.38 -0.51 4.44 4.37 2wrgH1 PRO 185 HB2 0.10 -0.01 -0.14 -0.04 2.28 2.19 2wrgH1 PRO 185 HB3 0.20 -0.04 -0.03 -0.04 2.02 2.11 2wrgH1 PRO 185 HG2 0.23 0.03 -0.04 -0.04 2.03 2.21 2wrgH1 PRO 185 HG3 0.43 0.06 -0.10 -0.04 2.03 2.37 2wrgH1 PRO 185 HD2 -0.00 0.07 0.07 -0.04 3.68 3.77 2wrgH1 PRO 185 HD3 -0.20 0.39 -0.21 -0.04 3.65 3.59 2wrgH1 PRO 186 HA 0.05 0.40 0.46 -0.51 4.44 4.84 2wrgH1 PRO 186 HB2 0.07 -0.05 -0.01 -0.04 2.28 2.25 2wrgH1 PRO 186 HB3 0.07 0.10 -0.01 -0.04 2.02 2.14 2wrgH1 PRO 186 HG2 0.12 0.01 0.07 -0.04 2.03 2.20 2wrgH1 PRO 186 HG3 0.15 -0.00 -0.05 -0.04 2.03 2.09 2wrgH1 PRO 186 HD2 0.12 -0.07 0.23 -0.04 3.68 3.92 2wrgH1 PRO 186 HD3 0.20 0.11 0.23 -0.04 3.65 4.14 2wrgH1 THR 187 H 0.08 0.13 0.03 -0.55 8.28 7.97 2wrgH1 THR 187 HA 0.04 0.27 0.72 -0.75 4.39 4.66 2wrgH1 THR 187 HB 0.04 -0.01 0.07 -0.04 4.32 4.37 2wrgH1 THR 187 HG23 0.04 0.04 -0.28 -0.04 1.22 0.97 2wrgH1 GLY 188 H 0.04 0.26 0.09 -0.55 8.43 8.27 2wrgH1 GLY 188 HA2 0.05 0.13 0.35 -0.51 4.01 4.03 2wrgH1 GLY 188 HA3 0.04 0.12 0.32 -0.51 4.01 3.98 2wrgH1 THR 189 H 0.04 0.02 -0.48 -0.55 8.28 7.31 2wrgH1 THR 189 HA 0.03 0.14 0.44 -0.75 4.39 4.25 2wrgH1 THR 189 HB 0.03 -0.02 0.01 -0.04 4.32 4.31 2wrgH1 THR 189 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 2wrgH1 ASP 190 H 0.06 0.22 -0.07 -0.55 8.40 8.06 2wrgH1 ASP 190 HA 0.04 0.10 0.55 -0.75 4.63 4.57 2wrgH1 ASP 190 HB2 0.13 0.03 0.07 -0.04 2.71 2.90 2wrgH1 ASP 190 HB3 0.12 0.05 0.06 -0.04 2.70 2.89 2wrgH1 GLN 191 H 0.10 0.29 -0.21 -0.55 8.47 8.10 2wrgH1 GLN 191 HA 0.27 0.03 0.37 -0.75 4.36 4.28 2wrgH1 GLN 191 HB2 0.11 -0.03 0.02 -0.04 2.15 2.21 2wrgH1 GLN 191 HB3 0.08 0.16 0.06 -0.04 2.02 2.28 2wrgH1 GLN 191 HG2 0.07 0.11 0.01 -0.04 2.40 2.55 2wrgH1 GLN 191 HG3 0.10 0.05 -0.26 -0.04 2.39 2.25 2wrgH1 GLN 191 HE21 -0.08 -0.07 -0.05 -0.04 6.97 6.72 2wrgH1 GLN 191 HE22 0.04 0.26 -0.08 -0.04 7.69 7.87 2wrgH1 GLN 192 H 0.06 0.22 -0.60 -0.55 8.47 7.60 2wrgH1 GLN 192 HA 0.05 0.22 0.64 -0.75 4.36 4.52 2wrgH1 GLN 192 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 2wrgH1 GLN 192 HB3 0.02 -0.03 0.00 -0.04 2.02 1.98 2wrgH1 GLN 192 HG2 0.04 0.11 -0.08 -0.04 2.40 2.43 2wrgH1 GLN 192 HG3 0.04 0.11 0.04 -0.04 2.39 2.54 2wrgH1 GLN 192 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 2wrgH1 GLN 192 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 2wrgH1 SER 193 H 0.01 0.30 0.08 -0.55 8.46 8.30 2wrgH1 SER 193 HA -0.03 0.05 0.47 -0.75 4.49 4.23 2wrgH1 SER 193 HB2 -0.06 0.02 0.07 -0.04 3.95 3.94 2wrgH1 SER 193 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 2wrgH1 LEU 194 H -0.07 0.15 -0.66 -0.55 8.37 7.25 2wrgH1 LEU 194 HA -0.33 0.17 0.84 -0.75 4.35 4.28 2wrgH1 LEU 194 HB2 -0.19 0.22 0.10 -0.04 1.64 1.72 2wrgH1 LEU 194 HB3 -1.43 -0.02 -0.06 -0.04 1.64 0.09 2wrgH1 LEU 194 HG -0.17 -0.05 -0.10 -0.04 1.64 1.28 2wrgH1 LEU 194 HD13 0.22 -0.03 -0.09 -0.04 0.93 0.99 2wrgH1 LEU 194 HD23 -0.51 0.01 -0.01 -0.04 0.89 0.35 2wrgH1 TYR 195 H 0.01 0.41 -0.02 -0.55 8.29 8.13 2wrgH1 TYR 195 HA 0.16 0.15 0.94 -0.75 4.56 5.05 2wrgH1 TYR 195 HB2 -0.08 0.19 0.07 -0.04 3.06 3.21 2wrgH1 TYR 195 HB3 -0.36 -0.02 0.27 -0.04 2.98 2.83 2wrgH1 TYR 195 HD2 0.10 0.13 0.04 -0.04 7.15 7.38 2wrgH1 TYR 195 HE2 0.37 0.17 -0.06 -0.04 6.85 7.29 2wrgH1 GLN 196 H 0.06 0.29 -0.02 -0.55 8.47 8.25 2wrgH1 GLN 196 HA 0.05 0.07 0.44 -0.75 4.36 4.16 2wrgH1 GLN 196 HB2 0.13 -0.02 -0.48 -0.04 2.15 1.74 2wrgH1 GLN 196 HB3 0.08 -0.01 0.04 -0.04 2.02 2.10 2wrgH1 GLN 196 HG2 0.03 0.07 -0.09 -0.04 2.40 2.36 2wrgH1 GLN 196 HG3 0.04 -0.14 -0.52 -0.04 2.39 1.73 2wrgH1 GLN 196 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.86 2wrgH1 GLN 196 HE22 0.04 -0.00 -0.14 -0.04 7.69 7.55 2wrgH1 ASN 197 H 0.07 0.40 0.47 -0.55 8.53 8.93 2wrgH1 ASN 197 HA 0.04 -0.10 0.42 -0.75 4.76 4.37 2wrgH1 ASN 197 HB2 -0.02 0.24 0.25 -0.04 2.88 3.31 2wrgH1 ASN 197 HB3 0.03 -0.08 0.00 -0.04 2.79 2.71 2wrgH1 ASN 197 HD21 0.09 -0.02 0.13 -0.04 7.03 7.20 2wrgH1 ASN 197 HD22 0.07 -0.04 0.12 -0.04 7.74 7.85 2wrgH1 ALA 198 H 0.04 0.07 0.23 -0.55 8.40 8.20 2wrgH1 ALA 198 HA 0.04 0.07 0.26 -0.75 4.34 3.96 2wrgH1 ALA 198 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 2wrgH1 ASP 199 H 0.03 0.04 -0.36 -0.55 8.40 7.57 2wrgH1 ASP 199 HA 0.03 0.20 0.95 -0.75 4.63 5.05 2wrgH1 ASP 199 HB2 0.03 -0.04 0.16 -0.04 2.71 2.82 2wrgH1 ASP 199 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 2wrgH1 ALA 200 H 0.02 0.18 -0.06 -0.55 8.40 7.99 2wrgH1 ALA 200 HA 0.07 0.12 0.59 -0.75 4.34 4.37 2wrgH1 ALA 200 HB3 -0.14 0.02 -0.15 -0.04 1.41 1.10 2wrgH1 TYR 201 H -0.13 0.14 0.23 -0.55 8.29 7.98 2wrgH1 TYR 201 HA -0.00 0.16 0.62 -0.75 4.56 4.58 2wrgH1 TYR 201 HB2 0.00 0.09 0.13 -0.04 3.06 3.24 2wrgH1 TYR 201 HB3 -0.01 0.08 -0.17 -0.04 2.98 2.84 2wrgH1 TYR 201 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.95 2wrgH1 TYR 201 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 2wrgH1 VAL 202 H 0.13 0.43 0.26 -0.55 8.24 8.51 2wrgH1 VAL 202 HA -0.18 0.18 1.11 -0.75 4.13 4.49 2wrgH1 VAL 202 HB 0.17 -0.07 0.07 -0.04 2.12 2.25 2wrgH1 VAL 202 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.82 2wrgH1 VAL 202 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 2wrgH1 SER 203 H -0.04 0.64 0.33 -0.55 8.46 8.85 2wrgH1 SER 203 HA 0.08 0.15 1.16 -0.75 4.49 5.12 2wrgH1 SER 203 HB2 0.29 -0.04 -0.10 -0.04 3.95 4.06 2wrgH1 SER 203 HB3 0.11 0.03 0.18 -0.04 3.93 4.20 2wrgH1 VAL 204 H 0.01 0.46 0.28 -0.55 8.24 8.44 2wrgH1 VAL 204 HA -0.48 0.32 1.07 -0.75 4.13 4.29 2wrgH1 VAL 204 HB -0.11 -0.06 0.00 -0.04 2.12 1.92 2wrgH1 VAL 204 HG13 -1.43 -0.00 -0.18 -0.04 0.97 -0.69 2wrgH1 VAL 204 HG23 -0.63 0.00 -0.24 -0.04 0.95 0.04 2wrgH1 GLY 205 H -0.25 0.30 0.26 -0.55 8.43 8.20 2wrgH1 GLY 205 HA2 0.04 0.39 1.15 -0.51 4.01 5.08 2wrgH1 GLY 205 HA3 -0.03 0.01 0.36 -0.51 4.01 3.85 2wrgH1 SER 206 H 0.08 0.62 0.31 -0.55 8.46 8.92 2wrgH1 SER 206 HA 0.02 0.42 0.80 -0.75 4.49 4.98 2wrgH1 SER 206 HB2 0.05 -0.09 0.25 -0.04 3.95 4.13 2wrgH1 SER 206 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 2wrgH1 SER 207 H 0.05 0.10 0.22 -0.55 8.46 8.29 2wrgH1 SER 207 HA 0.03 0.17 0.59 -0.75 4.49 4.52 2wrgH1 SER 207 HB2 0.04 -0.07 0.18 -0.04 3.95 4.06 2wrgH1 SER 207 HB3 0.03 0.06 0.07 -0.04 3.93 4.04 2wrgH1 LYS 208 H 0.08 0.03 0.03 -0.55 8.42 8.01 2wrgH1 LYS 208 HA 0.03 0.29 0.87 -0.75 4.32 4.75 2wrgH1 LYS 208 HB2 0.05 0.03 0.18 -0.04 1.87 2.08 2wrgH1 LYS 208 HB3 0.05 0.02 0.00 -0.04 1.79 1.81 2wrgH1 LYS 208 HG2 0.08 -0.08 0.08 -0.04 1.46 1.49 2wrgH1 LYS 208 HG3 0.12 0.02 -0.10 -0.04 1.46 1.46 2wrgH1 LYS 208 HD2 0.07 0.01 0.04 -0.04 1.69 1.76 2wrgH1 LYS 208 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 2wrgH1 LYS 208 HE2 0.11 0.04 0.09 -0.04 2.99 3.18 2wrgH1 LYS 208 HE3 0.12 -0.04 0.03 -0.04 2.99 3.05 2wrgH1 TYR 209 H 0.12 0.10 -0.47 -0.55 8.29 7.49 2wrgH1 TYR 209 HA -0.01 0.21 0.90 -0.75 4.56 4.90 2wrgH1 TYR 209 HB2 0.03 0.00 -0.21 -0.04 3.06 2.84 2wrgH1 TYR 209 HB3 0.01 -0.09 0.01 -0.04 2.98 2.86 2wrgH1 TYR 209 HD2 -0.00 0.02 -0.28 -0.04 7.15 6.85 2wrgH1 TYR 209 HE2 0.09 0.03 -0.03 -0.04 6.85 6.90 2wrgH1 ASN 210 H -0.25 0.21 -0.02 -0.55 8.53 7.93 2wrgH1 ASN 210 HA 0.02 0.36 0.93 -0.75 4.76 5.33 2wrgH1 ASN 210 HB2 -0.02 0.06 0.00 -0.04 2.88 2.88 2wrgH1 ASN 210 HB3 -0.08 -0.04 0.11 -0.04 2.79 2.74 2wrgH1 ASN 210 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.82 2wrgH1 ASN 210 HD22 -0.08 -0.04 0.04 -0.04 7.74 7.62 2wrgH1 ARG 211 H 0.01 0.40 0.16 -0.55 8.46 8.49 2wrgH1 ARG 211 HA -0.27 0.17 0.93 -0.75 4.34 4.41 2wrgH1 ARG 211 HB2 -0.45 -0.04 -0.05 -0.04 1.90 1.32 2wrgH1 ARG 211 HB3 -0.14 -0.02 0.00 -0.04 1.80 1.59 2wrgH1 ARG 211 HG2 -1.16 0.06 -0.16 -0.04 1.67 0.37 2wrgH1 ARG 211 HG3 -0.38 -0.00 0.14 -0.04 1.67 1.38 2wrgH1 ARG 211 HD2 -0.15 -0.02 0.00 -0.04 3.22 3.01 2wrgH1 ARG 211 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 2wrgH1 ARG 212 H -0.34 0.20 0.20 -0.55 8.46 7.96 2wrgH1 ARG 212 HA -0.21 0.22 1.02 -0.75 4.34 4.62 2wrgH1 ARG 212 HB2 -0.10 -0.02 -0.01 -0.04 1.90 1.73 2wrgH1 ARG 212 HB3 -0.12 -0.04 0.05 -0.04 1.80 1.65 2wrgH1 ARG 212 HG2 0.05 0.10 -0.03 -0.04 1.67 1.75 2wrgH1 ARG 212 HG3 0.12 0.06 0.08 -0.04 1.67 1.89 2wrgH1 ARG 212 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.04 2wrgH1 ARG 212 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.02 2wrgH1 PHE 213 H 0.10 0.72 0.37 -0.55 8.34 8.97 2wrgH1 PHE 213 HA 0.03 0.15 0.92 -0.75 4.62 4.96 2wrgH1 PHE 213 HB2 0.03 -0.03 0.02 -0.04 3.15 3.13 2wrgH1 PHE 213 HB3 0.06 -0.01 0.01 -0.04 3.06 3.08 2wrgH1 PHE 213 HD2 -0.06 0.06 -0.13 -0.04 7.28 7.11 2wrgH1 PHE 213 HE2 -0.32 -0.02 -0.16 -0.04 7.38 6.84 2wrgH1 PHE 213 HZ 0.16 -0.01 -0.15 -0.04 7.32 7.27 2wrgH1 THR 214 H 0.22 0.24 0.14 -0.55 8.28 8.33 2wrgH1 THR 214 HA 0.13 0.22 0.87 -0.75 4.39 4.85 2wrgH1 THR 214 HB 0.07 -0.00 -0.23 -0.04 4.32 4.12 2wrgH1 THR 214 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.12 2wrgH1 PRO 215 HA 0.29 0.03 0.34 -0.51 4.44 4.59 2wrgH1 PRO 215 HB2 0.05 0.00 0.18 -0.04 2.28 2.47 2wrgH1 PRO 215 HB3 0.03 0.02 0.06 -0.04 2.02 2.10 2wrgH1 PRO 215 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2wrgH1 PRO 215 HG3 -0.06 0.05 -0.05 -0.04 2.03 1.93 2wrgH1 PRO 215 HD2 0.07 0.25 0.21 -0.04 3.68 4.16 2wrgH1 PRO 215 HD3 0.06 0.10 0.04 -0.04 3.65 3.81 2wrgH1 GLU 216 H 0.25 0.13 0.13 -0.55 8.60 8.57 2wrgH1 GLU 216 HA -0.03 0.16 0.77 -0.75 4.29 4.44 2wrgH1 GLU 216 HB2 -0.46 -0.04 0.21 -0.04 2.09 1.76 2wrgH1 GLU 216 HB3 -0.14 -0.00 0.07 -0.04 1.99 1.88 2wrgH1 GLU 216 HG2 -0.07 0.10 -0.08 -0.04 2.34 2.24 2wrgH1 GLU 216 HG3 -0.38 0.00 0.09 -0.04 2.34 2.01 2wrgH1 ILE 217 H 0.02 0.28 -0.12 -0.55 8.25 7.88 2wrgH1 ILE 217 HA 0.03 0.30 0.34 -0.75 4.18 4.10 2wrgH1 ILE 217 HB 0.03 -0.02 0.04 -0.04 1.89 1.89 2wrgH1 ILE 217 HG12 0.05 0.01 -0.20 -0.04 1.49 1.31 2wrgH1 ILE 217 HG13 0.04 0.10 -0.15 -0.04 1.21 1.16 2wrgH1 ILE 217 HG23 0.04 -0.01 -0.47 -0.04 0.93 0.45 2wrgH1 ILE 217 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 2wrgH1 ALA 218 H 0.02 0.42 0.24 -0.55 8.40 8.54 2wrgH1 ALA 218 HA 0.01 -0.02 0.62 -0.75 4.34 4.20 2wrgH1 ALA 218 HB3 0.00 0.03 -0.13 -0.04 1.41 1.26 2wrgH1 ALA 219 H 0.01 0.08 0.19 -0.55 8.40 8.14 2wrgH1 ALA 219 HA 0.03 0.14 0.90 -0.75 4.34 4.66 2wrgH1 ALA 219 HB3 0.02 -0.02 0.11 -0.04 1.41 1.47 2wrgH1 ARG 220 H 0.03 0.26 0.27 -0.55 8.46 8.46 2wrgH1 ARG 220 HA 0.01 0.10 0.73 -0.75 4.34 4.43 2wrgH1 ARG 220 HB2 0.02 0.14 0.01 -0.04 1.90 2.03 2wrgH1 ARG 220 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 2wrgH1 ARG 220 HG2 0.02 -0.13 -0.62 -0.04 1.67 0.90 2wrgH1 ARG 220 HG3 0.03 0.23 0.08 -0.04 1.67 1.97 2wrgH1 ARG 220 HD2 0.03 0.09 -0.11 -0.04 3.22 3.19 2wrgH1 ARG 220 HD3 0.02 -0.09 -0.09 -0.04 3.22 3.01 2wrgH1 PRO 221 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 2wrgH1 PRO 221 HB2 0.01 0.04 -0.11 -0.04 2.28 2.18 2wrgH1 PRO 221 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2wrgH1 PRO 221 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2wrgH1 PRO 221 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2wrgH1 PRO 221 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 2wrgH1 PRO 221 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 2wrgH1 LYS 222 H 0.01 0.06 0.15 -0.55 8.42 8.09 2wrgH1 LYS 222 HA 0.00 0.52 0.66 -0.75 4.32 4.75 2wrgH1 LYS 222 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 2wrgH1 LYS 222 HB3 0.00 -0.23 -0.08 -0.04 1.79 1.45 2wrgH1 LYS 222 HG2 0.02 0.05 -0.31 -0.04 1.46 1.18 2wrgH1 LYS 222 HG3 0.02 0.01 -0.03 -0.04 1.46 1.41 2wrgH1 LYS 222 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 2wrgH1 LYS 222 HD3 0.02 0.00 -0.22 -0.04 1.68 1.43 2wrgH1 LYS 222 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2wrgH1 LYS 222 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2wrgH1 VAL 223 H -0.02 0.72 0.30 -0.55 8.24 8.69 2wrgH1 VAL 223 HA -0.01 0.09 0.92 -0.75 4.13 4.38 2wrgH1 VAL 223 HB -0.02 0.09 0.15 -0.04 2.12 2.29 2wrgH1 VAL 223 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.88 2wrgH1 VAL 223 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 2wrgH1 ARG 224 H -0.01 0.15 0.11 -0.55 8.46 8.15 2wrgH1 ARG 224 HA -0.01 0.01 0.30 -0.75 4.34 3.89 2wrgH1 ARG 224 HB2 -0.05 0.16 0.22 -0.04 1.90 2.18 2wrgH1 ARG 224 HB3 -0.01 0.01 0.20 -0.04 1.80 1.96 2wrgH1 ARG 224 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.60 2wrgH1 ARG 224 HG3 -0.01 -0.07 -0.28 -0.04 1.67 1.27 2wrgH1 ARG 224 HD2 0.02 -0.03 0.03 -0.04 3.22 3.19 2wrgH1 ARG 224 HD3 0.00 0.41 0.14 -0.04 3.22 3.73 2wrgH1 ASP 225 H -0.01 0.06 -0.39 -0.55 8.40 7.52 2wrgH1 ASP 225 HA 0.00 -0.03 0.17 -0.75 4.63 4.02 2wrgH1 ASP 225 HB2 0.00 -0.04 -0.13 -0.04 2.71 2.50 2wrgH1 ASP 225 HB3 0.01 0.19 -0.00 -0.04 2.70 2.86 2wrgH1 GLN 226 H -0.03 0.08 -0.25 -0.55 8.47 7.73 2wrgH1 GLN 226 HA 0.01 0.01 0.66 -0.75 4.36 4.28 2wrgH1 GLN 226 HB2 -0.23 0.26 0.09 -0.04 2.15 2.23 2wrgH1 GLN 226 HB3 -0.28 -0.05 0.03 -0.04 2.02 1.68 2wrgH1 GLN 226 HG2 -0.09 0.29 -0.52 -0.04 2.40 2.03 2wrgH1 GLN 226 HG3 -0.41 -0.07 -0.02 -0.04 2.39 1.86 2wrgH1 GLN 226 HE21 0.16 -0.09 0.10 -0.04 6.97 7.10 2wrgH1 GLN 226 HE22 0.07 -0.04 0.06 -0.04 7.69 7.73 2wrgH1 ALA 227 H 0.07 0.05 0.16 -0.55 8.40 8.13 2wrgH1 ALA 227 HA 0.03 0.33 0.78 -0.75 4.34 4.72 2wrgH1 ALA 227 HB3 0.05 -0.03 0.11 -0.04 1.41 1.50 2wrgH1 GLY 228 H 0.16 -0.14 0.06 -0.55 8.43 7.97 2wrgH1 GLY 228 HA2 0.12 0.24 0.57 -0.51 4.01 4.43 2wrgH1 GLY 228 HA3 0.35 -0.08 0.27 -0.51 4.01 4.05 2wrgH1 ARG 229 H 0.10 0.53 0.26 -0.55 8.46 8.80 2wrgH1 ARG 229 HA 0.24 0.37 0.71 -0.75 4.34 4.91 2wrgH1 ARG 229 HB2 0.12 -0.02 0.02 -0.04 1.90 1.98 2wrgH1 ARG 229 HB3 0.09 -0.14 0.00 -0.04 1.80 1.72 2wrgH1 ARG 229 HG2 0.07 0.11 -0.69 -0.04 1.67 1.12 2wrgH1 ARG 229 HG3 0.05 -0.04 -0.14 -0.04 1.67 1.49 2wrgH1 ARG 229 HD2 0.05 -0.17 -0.22 -0.04 3.22 2.84 2wrgH1 ARG 229 HD3 0.06 0.16 -0.19 -0.04 3.22 3.20 2wrgH1 MET 230 H 0.11 0.57 0.29 -0.55 8.47 8.89 2wrgH1 MET 230 HA -0.23 0.27 0.99 -0.75 4.52 4.79 2wrgH1 MET 230 HB2 -0.10 -0.02 -0.31 -0.04 2.15 1.68 2wrgH1 MET 230 HB3 -0.32 -0.00 -0.12 -0.04 2.03 1.54 2wrgH1 MET 230 HG2 -0.47 -0.02 -0.30 -0.04 2.63 1.80 2wrgH1 MET 230 HG3 -0.38 -0.00 -0.25 -0.04 2.56 1.88 2wrgH1 MET 230 HE3 -1.82 -0.00 -0.21 -0.04 2.10 0.03 2wrgH1 ASN 231 H -0.28 0.49 0.26 -0.55 8.53 8.46 2wrgH1 ASN 231 HA -0.45 0.15 0.93 -0.75 4.76 4.63 2wrgH1 ASN 231 HB2 0.02 -0.00 0.17 -0.04 2.88 3.02 2wrgH1 ASN 231 HB3 -0.47 0.06 0.07 -0.04 2.79 2.41 2wrgH1 ASN 231 HD21 0.07 0.01 -0.00 -0.04 7.03 7.07 2wrgH1 ASN 231 HD22 0.39 0.02 0.01 -0.04 7.74 8.12 2wrgH1 TYR 232 H -0.55 0.43 0.32 -0.55 8.29 7.94 2wrgH1 TYR 232 HA -0.57 0.29 1.01 -0.75 4.56 4.54 2wrgH1 TYR 232 HB2 -1.26 -0.15 0.06 -0.04 3.06 1.67 2wrgH1 TYR 232 HB3 -0.83 0.07 -0.01 -0.04 2.98 2.17 2wrgH1 TYR 232 HD2 -0.37 -0.02 -0.26 -0.04 7.15 6.46 2wrgH1 TYR 232 HE2 -0.16 0.01 -0.21 -0.04 6.85 6.44 2wrgH1 TYR 233 H -0.73 0.91 0.45 -0.55 8.29 8.37 2wrgH1 TYR 233 HA -0.34 0.08 0.95 -0.75 4.56 4.50 2wrgH1 TYR 233 HB2 -2.29 0.02 -0.06 -0.04 3.06 0.68 2wrgH1 TYR 233 HB3 -0.72 0.04 0.01 -0.04 2.98 2.27 2wrgH1 TYR 233 HD2 -0.42 0.03 -0.14 -0.04 7.15 6.58 2wrgH1 TYR 233 HE2 -0.11 -0.01 -0.09 -0.04 6.85 6.60 2wrgH1 TRP 234 H -0.28 0.17 0.17 -0.55 7.97 7.48 2wrgH1 TRP 234 HA -0.08 0.45 1.01 -0.75 4.62 5.24 2wrgH1 TRP 234 HB2 0.12 -0.03 0.01 -0.04 3.23 3.29 2wrgH1 TRP 234 HB3 0.05 -0.01 -0.16 -0.04 3.23 3.07 2wrgH1 TRP 234 HD1 0.20 -0.04 -0.10 -0.04 7.22 7.24 2wrgH1 TRP 234 HE1 0.22 0.22 0.04 -0.04 10.20 10.63 2wrgH1 TRP 234 HE3 0.15 0.01 -0.28 -0.04 7.59 7.43 2wrgH1 TRP 234 HZ2 0.12 -0.03 -0.03 -0.04 7.44 7.45 2wrgH1 TRP 234 HZ3 0.13 -0.01 -0.15 -0.04 7.13 7.06 2wrgH1 TRP 234 HH2 0.11 0.01 -0.13 -0.04 7.19 7.14 2wrgH1 THR 235 H 0.50 0.37 0.25 -0.55 8.28 8.85 2wrgH1 THR 235 HA -0.09 0.04 0.31 -0.75 4.39 3.89 2wrgH1 THR 235 HB -0.17 0.17 0.00 -0.04 4.32 4.28 2wrgH1 THR 235 HG23 0.21 0.02 -0.19 -0.04 1.22 1.22 2wrgH1 LEU 236 H 0.20 0.19 0.07 -0.55 8.37 8.28 2wrgH1 LEU 236 HA 0.28 0.23 0.93 -0.75 4.35 5.04 2wrgH1 LEU 236 HB2 0.24 -0.01 0.11 -0.04 1.64 1.93 2wrgH1 LEU 236 HB3 0.21 0.02 -0.08 -0.04 1.64 1.75 2wrgH1 LEU 236 HG 0.64 -0.06 -0.16 -0.04 1.64 2.01 2wrgH1 LEU 236 HD13 0.26 0.01 -0.08 -0.04 0.93 1.08 2wrgH1 LEU 236 HD23 0.31 0.03 -0.18 -0.04 0.89 1.01 2wrgH1 LEU 237 H 0.20 0.70 0.22 -0.55 8.37 8.94 2wrgH1 LEU 237 HA 0.13 0.02 0.65 -0.75 4.35 4.39 2wrgH1 LEU 237 HB2 0.18 0.08 0.05 -0.04 1.64 1.91 2wrgH1 LEU 237 HB3 0.19 -0.03 0.11 -0.04 1.64 1.87 2wrgH1 LEU 237 HG 0.12 0.05 -0.15 -0.04 1.64 1.62 2wrgH1 LEU 237 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 2wrgH1 LEU 237 HD23 0.24 0.00 -0.17 -0.04 0.89 0.92 2wrgH1 GLU 238 H 0.09 0.07 0.17 -0.55 8.60 8.38 2wrgH1 GLU 238 HA 0.09 0.13 0.50 -0.75 4.29 4.25 2wrgH1 GLU 238 HB2 0.06 -0.07 0.08 -0.04 2.09 2.12 2wrgH1 GLU 238 HB3 0.05 0.12 0.04 -0.04 1.99 2.16 2wrgH1 GLU 238 HG2 0.08 0.03 -0.02 -0.04 2.34 2.39 2wrgH1 GLU 238 HG3 0.09 -0.01 0.02 -0.04 2.34 2.40 2wrgH1 PRO 239 HA 0.03 0.03 0.47 -0.51 4.44 4.46 2wrgH1 PRO 239 HB2 0.02 0.05 0.06 -0.04 2.28 2.36 2wrgH1 PRO 239 HB3 0.01 -0.08 0.06 -0.04 2.02 1.98 2wrgH1 PRO 239 HG2 0.03 0.09 -0.09 -0.04 2.03 2.02 2wrgH1 PRO 239 HG3 0.04 0.01 -0.25 -0.04 2.03 1.79 2wrgH1 PRO 239 HD2 0.05 0.09 0.12 -0.04 3.68 3.90 2wrgH1 PRO 239 HD3 0.07 0.12 0.02 -0.04 3.65 3.81 2wrgH1 GLY 240 H -0.01 0.50 0.39 -0.55 8.43 8.76 2wrgH1 GLY 240 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 2wrgH1 GLY 240 HA3 -0.00 0.12 0.72 -0.51 4.01 4.34 2wrgH1 ASP 241 H 0.02 0.56 -0.13 -0.55 8.40 8.31 2wrgH1 ASP 241 HA 0.01 0.09 0.44 -0.75 4.63 4.42 2wrgH1 ASP 241 HB2 0.05 0.05 0.11 -0.04 2.71 2.87 2wrgH1 ASP 241 HB3 0.06 -0.03 0.05 -0.04 2.70 2.73 2wrgH1 THR 242 H 0.02 0.13 0.25 -0.55 8.28 8.14 2wrgH1 THR 242 HA 0.01 0.37 1.12 -0.75 4.39 5.13 2wrgH1 THR 242 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 2wrgH1 THR 242 HG23 0.04 0.02 -0.22 -0.04 1.22 1.01 2wrgH1 ILE 243 H 0.14 0.50 0.32 -0.55 8.25 8.66 2wrgH1 ILE 243 HA -0.01 0.32 1.09 -0.75 4.18 4.82 2wrgH1 ILE 243 HB 0.07 -0.08 -0.04 -0.04 1.89 1.79 2wrgH1 ILE 243 HG12 -0.43 0.02 -0.25 -0.04 1.49 0.79 2wrgH1 ILE 243 HG13 -0.28 0.00 -0.12 -0.04 1.21 0.78 2wrgH1 ILE 243 HG23 0.31 0.02 0.01 -0.04 0.93 1.22 2wrgH1 ILE 243 HD13 -0.20 -0.01 -0.16 -0.04 0.88 0.46 2wrgH1 THR 244 H -0.13 0.48 0.29 -0.55 8.28 8.37 2wrgH1 THR 244 HA 0.12 0.22 1.19 -0.75 4.39 5.17 2wrgH1 THR 244 HB -0.02 0.01 0.14 -0.04 4.32 4.41 2wrgH1 THR 244 HG23 0.03 0.01 -0.31 -0.04 1.22 0.90 2wrgH1 PHE 245 H 0.31 0.67 0.34 -0.55 8.34 9.10 2wrgH1 PHE 245 HA -0.12 0.19 0.91 -0.75 4.62 4.84 2wrgH1 PHE 245 HB2 -0.04 0.05 0.20 -0.04 3.15 3.33 2wrgH1 PHE 245 HB3 -0.12 -0.04 -0.01 -0.04 3.06 2.84 2wrgH1 PHE 245 HD2 -0.11 0.04 -0.09 -0.04 7.28 7.08 2wrgH1 PHE 245 HE2 -0.87 -0.02 -0.17 -0.04 7.38 6.28 2wrgH1 PHE 245 HZ -0.36 0.01 -0.22 -0.04 7.32 6.70 2wrgH1 GLU 246 H -0.03 0.65 0.40 -0.55 8.60 9.08 2wrgH1 GLU 246 HA 0.02 0.59 1.17 -0.75 4.29 5.32 2wrgH1 GLU 246 HB2 0.03 -0.02 -0.10 -0.04 2.09 1.97 2wrgH1 GLU 246 HB3 0.05 -0.09 0.18 -0.04 1.99 2.09 2wrgH1 GLU 246 HG2 0.06 -0.05 -0.09 -0.04 2.34 2.21 2wrgH1 GLU 246 HG3 0.05 0.14 0.04 -0.04 2.34 2.52 2wrgH1 ALA 247 H -0.07 0.48 0.37 -0.55 8.40 8.63 2wrgH1 ALA 247 HA -0.52 0.35 1.11 -0.75 4.34 4.53 2wrgH1 ALA 247 HB3 -0.16 -0.02 0.05 -0.04 1.41 1.24 2wrgH1 THR 248 H -0.42 0.46 0.38 -0.55 8.28 8.14 2wrgH1 THR 248 HA 0.05 0.21 0.88 -0.75 4.39 4.77 2wrgH1 THR 248 HB -0.04 0.03 0.29 -0.04 4.32 4.56 2wrgH1 THR 248 HG23 0.07 0.00 0.04 -0.04 1.22 1.29 2wrgH1 GLY 249 H -0.42 0.10 0.04 -0.55 8.43 7.59 2wrgH1 GLY 249 HA2 -1.21 0.08 0.33 -0.51 4.01 2.70 2wrgH1 GLY 249 HA3 -0.63 0.25 0.72 -0.51 4.01 3.83 2wrgH1 ASN 250 H -1.60 0.24 0.11 -0.55 8.53 6.74 2wrgH1 ASN 250 HA -0.93 0.04 0.32 -0.75 4.76 3.44 2wrgH1 ASN 250 HB2 -0.30 0.19 -0.09 -0.04 2.88 2.64 2wrgH1 ASN 250 HB3 -0.33 0.01 0.19 -0.04 2.79 2.61 2wrgH1 ASN 250 HD21 -0.12 -0.09 0.02 -0.04 7.03 6.79 2wrgH1 ASN 250 HD22 -0.24 0.77 0.24 -0.04 7.74 8.47 2wrgH1 LEU 251 H -0.19 0.04 -0.48 -0.55 8.37 7.20 2wrgH1 LEU 251 HA -0.08 0.18 0.70 -0.75 4.35 4.39 2wrgH1 LEU 251 HB2 -0.12 -0.01 -0.02 -0.04 1.64 1.44 2wrgH1 LEU 251 HB3 -0.14 -0.01 0.06 -0.04 1.64 1.50 2wrgH1 LEU 251 HG -0.21 -0.06 -0.27 -0.04 1.64 1.06 2wrgH1 LEU 251 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2wrgH1 LEU 251 HD23 -0.25 0.00 -0.08 -0.04 0.89 0.52 2wrgH1 ILE 252 H -0.03 0.73 0.20 -0.55 8.25 8.60 2wrgH1 ILE 252 HA -0.06 0.19 0.81 -0.75 4.18 4.37 2wrgH1 ILE 252 HB -0.02 -0.18 0.16 -0.04 1.89 1.80 2wrgH1 ILE 252 HG12 -0.27 0.00 -0.42 -0.04 1.49 0.76 2wrgH1 ILE 252 HG13 -0.37 -0.04 -0.26 -0.04 1.21 0.50 2wrgH1 ILE 252 HG23 0.18 0.01 -0.22 -0.04 0.93 0.86 2wrgH1 ILE 252 HD13 -0.75 0.04 -0.31 -0.04 0.88 -0.19 2wrgH1 ALA 253 H -0.13 0.28 -0.05 -0.55 8.40 7.96 2wrgH1 ALA 253 HA -0.14 0.00 0.21 -0.75 4.34 3.66 2wrgH1 ALA 253 HB3 -0.28 0.02 0.07 -0.04 1.41 1.18 2wrgH1 PRO 254 HA 0.15 0.17 0.79 -0.51 4.44 5.05 2wrgH1 PRO 254 HB2 0.05 -0.08 -0.06 -0.04 2.28 2.14 2wrgH1 PRO 254 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2wrgH1 PRO 254 HG2 -0.41 -0.05 -0.01 -0.04 2.03 1.51 2wrgH1 PRO 254 HG3 0.08 0.24 0.04 -0.04 2.03 2.35 2wrgH1 PRO 254 HD2 -0.41 0.06 0.17 -0.04 3.68 3.47 2wrgH1 PRO 254 HD3 -0.50 0.05 0.15 -0.04 3.65 3.30 2wrgH1 TRP 255 H 0.24 0.51 0.40 -0.55 7.97 8.57 2wrgH1 TRP 255 HA 0.04 0.32 0.71 -0.75 4.62 4.94 2wrgH1 TRP 255 HB2 0.16 -0.02 -0.29 -0.04 3.23 3.03 2wrgH1 TRP 255 HB3 0.15 0.05 -0.34 -0.04 3.23 3.04 2wrgH1 TRP 255 HD1 -0.22 0.08 -0.08 -0.04 7.22 6.96 2wrgH1 TRP 255 HE1 -0.09 -0.19 0.03 -0.04 10.20 9.90 2wrgH1 TRP 255 HE3 0.21 0.11 -0.32 -0.04 7.59 7.56 2wrgH1 TRP 255 HZ2 0.12 -0.09 0.00 -0.04 7.44 7.44 2wrgH1 TRP 255 HZ3 0.15 0.01 -0.02 -0.04 7.13 7.24 2wrgH1 TRP 255 HH2 0.11 -0.06 -0.01 -0.04 7.19 7.19 2wrgH1 TYR 256 H 0.09 0.60 0.41 -0.55 8.29 8.84 2wrgH1 TYR 256 HA -0.48 0.08 1.15 -0.75 4.56 4.56 2wrgH1 TYR 256 HB2 -0.44 -0.05 0.17 -0.04 3.06 2.70 2wrgH1 TYR 256 HB3 -0.63 0.06 0.09 -0.04 2.98 2.46 2wrgH1 TYR 256 HD2 -0.74 0.07 -0.21 -0.04 7.15 6.24 2wrgH1 TYR 256 HE2 -1.21 -0.02 -0.12 -0.04 6.85 5.46 2wrgH1 ALA 257 H -0.91 0.45 0.33 -0.55 8.40 7.72 2wrgH1 ALA 257 HA -0.39 0.19 0.89 -0.75 4.34 4.26 2wrgH1 ALA 257 HB3 -0.67 0.00 -0.01 -0.04 1.41 0.70 2wrgH1 PHE 258 H 0.04 0.57 0.32 -0.55 8.34 8.72 2wrgH1 PHE 258 HA -0.16 0.34 1.19 -0.75 4.62 5.24 2wrgH1 PHE 258 HB2 0.01 -0.12 0.05 -0.04 3.15 3.05 2wrgH1 PHE 258 HB3 -0.40 0.06 -0.05 -0.04 3.06 2.64 2wrgH1 PHE 258 HD2 -0.34 0.01 -0.14 -0.04 7.28 6.77 2wrgH1 PHE 258 HE2 -0.16 0.04 -0.09 -0.04 7.38 7.13 2wrgH1 PHE 258 HZ -0.43 0.17 -0.02 -0.04 7.32 6.99 2wrgH1 ALA 259 H 0.02 0.80 0.38 -0.55 8.40 9.06 2wrgH1 ALA 259 HA 0.16 0.29 1.09 -0.75 4.34 5.13 2wrgH1 ALA 259 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 2wrgH1 LEU 260 H 0.10 0.53 0.24 -0.55 8.37 8.70 2wrgH1 LEU 260 HA 0.16 0.25 0.87 -0.75 4.35 4.88 2wrgH1 LEU 260 HB2 0.16 -0.00 -0.19 -0.04 1.64 1.57 2wrgH1 LEU 260 HB3 0.13 -0.08 -0.22 -0.04 1.64 1.42 2wrgH1 LEU 260 HG 0.30 -0.02 -0.46 -0.04 1.64 1.42 2wrgH1 LEU 260 HD13 0.18 -0.01 -0.21 -0.04 0.93 0.85 2wrgH1 LEU 260 HD23 0.36 0.04 -0.19 -0.04 0.89 1.07 2wrgH1 ASN 261 H 0.04 0.25 0.07 -0.55 8.53 8.35 2wrgH1 ASN 261 HA 0.03 0.10 0.42 -0.75 4.76 4.56 2wrgH1 ASN 261 HB2 -0.01 -0.33 0.33 -0.04 2.88 2.83 2wrgH1 ASN 261 HB3 -0.01 0.11 0.14 -0.04 2.79 2.99 2wrgH1 ASN 261 HD21 0.01 0.09 0.06 -0.04 7.03 7.14 2wrgH1 ASN 261 HD22 0.00 -0.18 0.12 -0.04 7.74 7.64 2wrgH1 ARG 262 H 0.04 0.08 0.00 -0.55 8.46 8.03 2wrgH1 ARG 262 HA -0.02 0.11 0.51 -0.75 4.34 4.19 2wrgH1 ARG 262 HB2 0.04 -0.07 0.09 -0.04 1.90 1.92 2wrgH1 ARG 262 HB3 0.03 0.23 0.08 -0.04 1.80 2.10 2wrgH1 ARG 262 HG2 0.06 0.06 -0.05 -0.04 1.67 1.70 2wrgH1 ARG 262 HG3 0.09 -0.13 -0.04 -0.04 1.67 1.54 2wrgH1 ARG 262 HD2 0.08 0.13 0.00 -0.04 3.22 3.39 2wrgH1 ARG 262 HD3 0.11 -0.06 -0.10 -0.04 3.22 3.13 2wrgH1 GLY 263 H -0.05 0.59 0.28 -0.55 8.43 8.70 2wrgH1 GLY 263 HA2 -0.05 0.06 0.46 -0.51 4.01 3.97 2wrgH1 GLY 263 HA3 -0.06 -0.04 0.05 -0.51 4.01 3.45 2wrgH1 SER 264 H -0.02 0.09 0.08 -0.55 8.46 8.07 2wrgH1 SER 264 HA 0.00 0.06 0.35 -0.75 4.49 4.16 2wrgH1 SER 264 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2wrgH1 SER 264 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 2wrgH1 GLY 265 H 0.00 0.02 -0.19 -0.55 8.43 7.72 2wrgH1 GLY 265 HA2 0.01 0.10 0.43 -0.51 4.01 4.04 2wrgH1 GLY 265 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 2wrgH1 SER 266 H 0.02 0.11 -0.02 -0.55 8.46 8.02 2wrgH1 SER 266 HA 0.00 0.19 0.93 -0.75 4.49 4.85 2wrgH1 SER 266 HB2 0.05 -0.03 0.04 -0.04 3.95 3.96 2wrgH1 SER 266 HB3 0.08 0.01 -0.13 -0.04 3.93 3.84 2wrgH1 GLY 267 H 0.05 0.36 0.26 -0.55 8.43 8.56 2wrgH1 GLY 267 HA2 -0.01 0.10 0.56 -0.51 4.01 4.15 2wrgH1 GLY 267 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 2wrgH1 ILE 268 H -0.04 0.17 0.17 -0.55 8.25 8.00 2wrgH1 ILE 268 HA 0.01 0.26 1.00 -0.75 4.18 4.69 2wrgH1 ILE 268 HB -0.08 -0.05 0.07 -0.04 1.89 1.79 2wrgH1 ILE 268 HG12 -0.12 -0.01 -0.09 -0.04 1.49 1.23 2wrgH1 ILE 268 HG13 -0.05 0.01 -0.25 -0.04 1.21 0.87 2wrgH1 ILE 268 HG23 -0.09 -0.01 -0.28 -0.04 0.93 0.51 2wrgH1 ILE 268 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.59 2wrgH1 ILE 269 H 0.03 0.68 0.34 -0.55 8.25 8.75 2wrgH1 ILE 269 HA -0.09 0.17 0.93 -0.75 4.18 4.44 2wrgH1 ILE 269 HB -0.15 -0.01 -0.09 -0.04 1.89 1.60 2wrgH1 ILE 269 HG12 0.08 0.00 -0.11 -0.04 1.49 1.42 2wrgH1 ILE 269 HG13 -0.06 -0.01 -0.65 -0.04 1.21 0.44 2wrgH1 ILE 269 HG23 -0.11 0.03 -0.32 -0.04 0.93 0.50 2wrgH1 ILE 269 HD13 -0.12 -0.03 -0.34 -0.04 0.88 0.35 2wrgH1 THR 270 H -0.10 0.19 0.07 -0.55 8.28 7.89 2wrgH1 THR 270 HA -0.07 0.31 0.96 -0.75 4.39 4.83 2wrgH1 THR 270 HB -0.07 -0.02 0.14 -0.04 4.32 4.32 2wrgH1 THR 270 HG23 -0.05 -0.01 -0.29 -0.04 1.22 0.84 2wrgH1 SER 271 H -0.06 0.65 0.35 -0.55 8.46 8.85 2wrgH1 SER 271 HA -0.05 0.07 0.80 -0.75 4.49 4.55 2wrgH1 SER 271 HB2 -0.10 0.18 0.03 -0.04 3.95 4.02 2wrgH1 SER 271 HB3 -0.07 -0.04 -0.20 -0.04 3.93 3.58 2wrgH1 ASP 272 H -0.01 0.17 0.18 -0.55 8.40 8.19 2wrgH1 ASP 272 HA -0.03 0.15 0.86 -0.75 4.63 4.86 2wrgH1 ASP 272 HB2 0.01 0.03 0.10 -0.04 2.71 2.80 2wrgH1 ASP 272 HB3 -0.01 0.04 0.14 -0.04 2.70 2.83 2wrgH1 ALA 273 H -0.01 0.01 -0.10 -0.55 8.40 7.76 2wrgH1 ALA 273 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2wrgH1 ALA 273 HB3 0.03 0.05 -0.03 -0.04 1.41 1.41 2wrgH1 PRO 274 HA -0.08 0.04 0.52 -0.51 4.44 4.41 2wrgH1 PRO 274 HB2 -0.20 0.07 -0.03 -0.04 2.28 2.08 2wrgH1 PRO 274 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 2wrgH1 PRO 274 HG2 0.22 -0.04 0.15 -0.04 2.03 2.33 2wrgH1 PRO 274 HG3 0.16 0.02 0.11 -0.04 2.03 2.28 2wrgH1 PRO 274 HD2 0.07 0.29 0.37 -0.04 3.68 4.37 2wrgH1 PRO 274 HD3 0.04 0.12 0.26 -0.04 3.65 4.03 2wrgH1 VAL 275 H -0.14 0.10 0.19 -0.55 8.24 7.84 2wrgH1 VAL 275 HA -0.04 0.22 0.76 -0.75 4.13 4.32 2wrgH1 VAL 275 HB -0.14 -0.09 0.13 -0.04 2.12 1.99 2wrgH1 VAL 275 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.75 2wrgH1 VAL 275 HG23 -0.10 0.01 0.01 -0.04 0.95 0.82 2wrgH1 HIS 276 H 0.06 0.52 0.22 -0.55 8.41 8.66 2wrgH1 HIS 276 HA -0.01 0.20 0.76 -0.75 4.63 4.83 2wrgH1 HIS 276 HB2 0.01 -0.01 -0.07 -0.04 3.26 3.15 2wrgH1 HIS 276 HB3 0.00 -0.17 0.11 -0.04 3.20 3.10 2wrgH1 HIS 276 HD2 -0.00 -0.05 0.04 -0.04 6.97 6.91 2wrgH1 HIS 276 HE1 0.01 0.01 -0.07 -0.04 7.75 7.65 2wrgH1 ASP 277 H 0.15 0.15 0.12 -0.55 8.40 8.26 2wrgH1 ASP 277 HA 0.04 0.18 0.42 -0.75 4.63 4.51 2wrgH1 ASP 277 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2wrgH1 ASP 277 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 2wrgH1 CYS 278 H 0.09 -0.02 -0.57 -0.55 8.50 7.45 2wrgH1 CYS 278 HA 0.03 0.12 0.45 -0.75 4.58 4.42 2wrgH1 CYS 278 HB2 0.02 0.02 0.10 -0.04 2.97 3.07 2wrgH1 CYS 278 HB3 0.02 -0.02 0.01 -0.04 2.97 2.93 2wrgH1 ASN 279 H 0.02 0.13 0.18 -0.55 8.53 8.32 2wrgH1 ASN 279 HA 0.03 0.26 0.97 -0.75 4.76 5.26 2wrgH1 ASN 279 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 2wrgH1 ASN 279 HB3 0.02 -0.02 -0.00 -0.04 2.79 2.75 2wrgH1 ASN 279 HD21 0.02 0.03 -0.06 -0.04 7.03 6.99 2wrgH1 ASN 279 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 2wrgH1 THR 280 H 0.02 0.39 0.25 -0.55 8.28 8.39 2wrgH1 THR 280 HA 0.01 0.03 0.57 -0.75 4.39 4.25 2wrgH1 THR 280 HB 0.02 0.05 -0.40 -0.04 4.32 3.95 2wrgH1 THR 280 HG23 0.00 0.06 -0.38 -0.04 1.22 0.86 2wrgH1 LYS 281 H -0.00 0.14 0.25 -0.55 8.42 8.25 2wrgH1 LYS 281 HA -0.01 0.15 1.04 -0.75 4.32 4.75 2wrgH1 LYS 281 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 2wrgH1 LYS 281 HB3 -0.01 -0.01 0.23 -0.04 1.79 1.96 2wrgH1 LYS 281 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2wrgH1 LYS 281 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2wrgH1 LYS 281 HD2 -0.01 0.08 0.09 -0.04 1.69 1.80 2wrgH1 LYS 281 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 2wrgH1 LYS 281 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 2wrgH1 LYS 281 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2wrgH1 CYS 282 H -0.01 0.03 0.14 -0.55 8.50 8.11 2wrgH1 CYS 282 HA -0.05 0.24 0.82 -0.75 4.58 4.85 2wrgH1 CYS 282 HB2 -0.02 0.25 -0.24 -0.04 2.97 2.93 2wrgH1 CYS 282 HB3 -0.01 0.10 0.20 -0.04 2.97 3.22 2wrgH1 GLN 283 H -0.11 0.61 0.16 -0.55 8.47 8.58 2wrgH1 GLN 283 HA -0.08 0.02 0.94 -0.75 4.36 4.48 2wrgH1 GLN 283 HB2 -0.19 0.01 -0.17 -0.04 2.15 1.76 2wrgH1 GLN 283 HB3 -0.32 0.05 0.07 -0.04 2.02 1.77 2wrgH1 GLN 283 HG2 -0.43 0.03 -0.18 -0.04 2.40 1.78 2wrgH1 GLN 283 HG3 -0.23 0.07 -0.41 -0.04 2.39 1.78 2wrgH1 GLN 283 HE21 -0.02 -0.10 -0.25 -0.04 6.97 6.56 2wrgH1 GLN 283 HE22 -0.10 0.58 -0.17 -0.04 7.69 7.96 2wrgH1 THR 284 H -0.11 0.30 0.02 -0.55 8.28 7.95 2wrgH1 THR 284 HA -0.21 0.31 0.93 -0.75 4.39 4.66 2wrgH1 THR 284 HB -0.17 0.14 0.08 -0.04 4.32 4.32 2wrgH1 THR 284 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.93 2wrgH1 PRO 285 HA -0.25 0.09 0.28 -0.51 4.44 4.05 2wrgH1 PRO 285 HB2 -0.76 0.01 -0.01 -0.04 2.28 1.48 2wrgH1 PRO 285 HB3 -0.37 0.11 0.03 -0.04 2.02 1.75 2wrgH1 PRO 285 HG2 -1.37 0.02 0.06 -0.04 2.03 0.70 2wrgH1 PRO 285 HG3 -0.49 0.02 -0.02 -0.04 2.03 1.49 2wrgH1 PRO 285 HD2 -0.87 0.07 0.16 -0.04 3.68 3.00 2wrgH1 PRO 285 HD3 -0.49 0.37 0.13 -0.04 3.65 3.61 2wrgH1 HIS 286 H -0.44 0.12 -0.22 -0.55 8.41 7.33 2wrgH1 HIS 286 HA -0.17 0.11 0.53 -0.75 4.63 4.35 2wrgH1 HIS 286 HB2 -0.64 -0.00 -0.03 -0.04 3.26 2.55 2wrgH1 HIS 286 HB3 -0.47 -0.00 -0.00 -0.04 3.20 2.68 2wrgH1 HIS 286 HD2 0.04 0.15 0.03 -0.04 6.97 7.14 2wrgH1 HIS 286 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2wrgH1 GLY 287 H -0.23 0.18 -0.28 -0.55 8.43 7.56 2wrgH1 GLY 287 HA2 -0.01 0.20 0.06 -0.51 4.01 3.75 2wrgH1 GLY 287 HA3 0.05 -0.32 0.38 -0.51 4.01 3.60 2wrgH1 ALA 288 H 0.05 0.35 0.25 -0.55 8.40 8.50 2wrgH1 ALA 288 HA -0.01 0.10 0.73 -0.75 4.34 4.40 2wrgH1 ALA 288 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 2wrgH1 ILE 289 H 0.01 0.73 0.27 -0.55 8.25 8.70 2wrgH1 ILE 289 HA 0.06 0.17 0.89 -0.75 4.18 4.54 2wrgH1 ILE 289 HB 0.02 0.03 0.00 -0.04 1.89 1.90 2wrgH1 ILE 289 HG12 0.10 0.12 -0.10 -0.04 1.49 1.57 2wrgH1 ILE 289 HG13 0.07 0.02 -0.35 -0.04 1.21 0.91 2wrgH1 ILE 289 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.75 2wrgH1 ILE 289 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 2wrgH1 ASN 290 H 0.03 0.22 0.04 -0.55 8.53 8.28 2wrgH1 ASN 290 HA 0.01 0.01 0.64 -0.75 4.76 4.67 2wrgH1 ASN 290 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 2wrgH1 ASN 290 HB3 0.02 0.02 0.20 -0.04 2.79 2.98 2wrgH1 ASN 290 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2wrgH1 ASN 290 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 2wrgH1 SER 291 H 0.00 0.20 0.27 -0.55 8.46 8.39 2wrgH1 SER 291 HA 0.00 0.04 1.14 -0.75 4.49 4.92 2wrgH1 SER 291 HB2 0.02 0.03 -0.30 -0.04 3.95 3.65 2wrgH1 SER 291 HB3 0.00 0.13 -0.14 -0.04 3.93 3.88 2wrgH1 SER 292 H -0.01 -0.15 0.26 -0.55 8.46 8.01 2wrgH1 SER 292 HA -0.03 0.18 0.66 -0.75 4.49 4.54 2wrgH1 SER 292 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 2wrgH1 SER 292 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.80 2wrgH1 LEU 293 H -0.02 -0.20 0.16 -0.55 8.37 7.77 2wrgH1 LEU 293 HA -0.06 0.16 0.72 -0.75 4.35 4.42 2wrgH1 LEU 293 HB2 -0.00 -0.06 0.03 -0.04 1.64 1.57 2wrgH1 LEU 293 HB3 -0.01 0.23 -0.04 -0.04 1.64 1.78 2wrgH1 LEU 293 HG 0.00 -0.10 0.03 -0.04 1.64 1.53 2wrgH1 LEU 293 HD13 0.03 -0.04 -0.37 -0.04 0.93 0.50 2wrgH1 LEU 293 HD23 -0.01 0.02 0.03 -0.04 0.89 0.90 2wrgH1 PRO 294 HA -0.32 0.09 0.40 -0.51 4.44 4.10 2wrgH1 PRO 294 HB2 -1.63 -0.00 0.03 -0.04 2.28 0.64 2wrgH1 PRO 294 HB3 -0.44 0.02 0.14 -0.04 2.02 1.69 2wrgH1 PRO 294 HG2 -0.43 0.10 0.18 -0.04 2.03 1.84 2wrgH1 PRO 294 HG3 -0.23 -0.00 0.13 -0.04 2.03 1.89 2wrgH1 PRO 294 HD2 -0.09 0.08 0.34 -0.04 3.68 3.97 2wrgH1 PRO 294 HD3 -0.14 0.15 0.25 -0.04 3.65 3.86 2wrgH1 PHE 295 H -0.12 0.35 -0.05 -0.55 8.34 7.96 2wrgH1 PHE 295 HA 0.01 0.29 0.98 -0.75 4.62 5.15 2wrgH1 PHE 295 HB2 -0.01 -0.11 -0.07 -0.04 3.15 2.92 2wrgH1 PHE 295 HB3 -0.03 0.08 -0.03 -0.04 3.06 3.05 2wrgH1 PHE 295 HD2 -0.01 0.08 -0.08 -0.04 7.28 7.23 2wrgH1 PHE 295 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 2wrgH1 PHE 295 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2wrgH1 GLN 296 H 0.17 0.59 0.00 -0.55 8.47 8.69 2wrgH1 GLN 296 HA 0.12 0.23 0.73 -0.75 4.36 4.68 2wrgH1 GLN 296 HB2 0.13 -0.09 0.04 -0.04 2.15 2.18 2wrgH1 GLN 296 HB3 0.09 0.01 -0.08 -0.04 2.02 2.00 2wrgH1 GLN 296 HG2 0.09 0.06 -0.18 -0.04 2.40 2.33 2wrgH1 GLN 296 HG3 0.15 0.07 -0.37 -0.04 2.39 2.21 2wrgH1 GLN 296 HE21 0.11 0.46 -0.05 -0.04 6.97 7.44 2wrgH1 GLN 296 HE22 0.14 0.19 -0.13 -0.04 7.69 7.84 2wrgH1 ASN 297 H 0.12 0.46 0.13 -0.55 8.53 8.69 2wrgH1 ASN 297 HA 0.15 0.20 0.99 -0.75 4.76 5.35 2wrgH1 ASN 297 HB2 0.03 0.07 0.17 -0.04 2.88 3.11 2wrgH1 ASN 297 HB3 -0.02 -0.10 -0.15 -0.04 2.79 2.48 2wrgH1 ASN 297 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 2wrgH1 ASN 297 HD22 0.00 0.69 0.08 -0.04 7.74 8.47 2wrgH1 ILE 298 H 0.24 0.06 -0.19 -0.55 8.25 7.81 2wrgH1 ILE 298 HA 0.19 0.19 0.58 -0.75 4.18 4.39 2wrgH1 ILE 298 HB 0.15 0.00 -0.04 -0.04 1.89 1.96 2wrgH1 ILE 298 HG12 0.23 0.01 -0.23 -0.04 1.49 1.47 2wrgH1 ILE 298 HG13 0.15 -0.01 -0.30 -0.04 1.21 1.01 2wrgH1 ILE 298 HG23 0.16 0.01 -0.26 -0.04 0.93 0.80 2wrgH1 ILE 298 HD13 0.14 -0.03 -0.51 -0.04 0.88 0.44 2wrgH1 HIS 299 H 0.08 0.14 -0.09 -0.55 8.41 8.00 2wrgH1 HIS 299 HA -0.34 0.11 0.32 -0.75 4.63 3.97 2wrgH1 HIS 299 HB2 -0.12 0.05 -0.28 -0.04 3.26 2.88 2wrgH1 HIS 299 HB3 -0.18 0.10 -0.00 -0.04 3.20 3.07 2wrgH1 HIS 299 HD2 -0.28 0.02 0.09 -0.04 6.97 6.76 2wrgH1 HIS 299 HE1 -0.15 -0.03 0.07 -0.04 7.75 7.59 2wrgH1 PRO 300 HA -0.41 0.06 0.49 -0.51 4.44 4.07 2wrgH1 PRO 300 HB2 -0.16 0.04 -0.04 -0.04 2.28 2.08 2wrgH1 PRO 300 HB3 -0.32 0.03 0.06 -0.04 2.02 1.74 2wrgH1 PRO 300 HG2 -0.47 -0.07 0.14 -0.04 2.03 1.58 2wrgH1 PRO 300 HG3 -0.39 0.06 0.05 -0.04 2.03 1.71 2wrgH1 PRO 300 HD2 -1.10 0.13 0.19 -0.04 3.68 2.86 2wrgH1 PRO 300 HD3 -1.55 0.15 0.01 -0.04 3.65 2.22 2wrgH1 VAL 301 H 0.20 0.04 -0.02 -0.55 8.24 7.91 2wrgH1 VAL 301 HA -0.01 0.12 0.64 -0.75 4.13 4.12 2wrgH1 VAL 301 HB 0.13 -0.06 0.10 -0.04 2.12 2.25 2wrgH1 VAL 301 HG13 -0.13 -0.00 -0.22 -0.04 0.97 0.58 2wrgH1 VAL 301 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95 2wrgH1 THR 302 H -0.07 0.30 0.23 -0.55 8.28 8.19 2wrgH1 THR 302 HA -0.13 0.21 0.82 -0.75 4.39 4.54 2wrgH1 THR 302 HB -0.03 0.09 -0.45 -0.04 4.32 3.89 2wrgH1 THR 302 HG23 -0.04 -0.03 -0.24 -0.04 1.22 0.87 2wrgH1 ILE 303 H -0.15 0.53 0.24 -0.55 8.25 8.32 2wrgH1 ILE 303 HA -0.09 0.15 0.51 -0.75 4.18 4.00 2wrgH1 ILE 303 HB -0.33 -0.05 0.04 -0.04 1.89 1.51 2wrgH1 ILE 303 HG12 -0.11 0.09 0.02 -0.04 1.49 1.45 2wrgH1 ILE 303 HG13 -0.17 -0.06 -0.59 -0.04 1.21 0.35 2wrgH1 ILE 303 HG23 -0.13 0.01 -0.11 -0.04 0.93 0.65 2wrgH1 ILE 303 HD13 -0.19 -0.03 -0.27 -0.04 0.88 0.35 2wrgH1 GLY 304 H -0.06 0.20 0.13 -0.55 8.43 8.16 2wrgH1 GLY 304 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.81 2wrgH1 GLY 304 HA3 -0.06 0.36 1.06 -0.51 4.01 4.86 2wrgH1 GLU 305 H -0.02 0.35 0.25 -0.55 8.60 8.63 2wrgH1 GLU 305 HA -0.02 0.07 0.66 -0.75 4.29 4.25 2wrgH1 GLU 305 HB2 -0.02 -0.03 0.23 -0.04 2.09 2.24 2wrgH1 GLU 305 HB3 -0.01 0.02 0.09 -0.04 1.99 2.03 2wrgH1 GLU 305 HG2 -0.01 0.01 0.01 -0.04 2.34 2.30 2wrgH1 GLU 305 HG3 -0.01 0.01 0.19 -0.04 2.34 2.48 2wrgH1 CYS 306 H -0.01 0.25 0.14 -0.55 8.50 8.33 2wrgH1 CYS 306 HA -0.01 0.17 0.66 -0.75 4.58 4.65 2wrgH1 CYS 306 HB2 -0.00 0.02 -0.06 -0.04 2.97 2.89 2wrgH1 CYS 306 HB3 0.01 0.12 -0.13 -0.04 2.97 2.93 2wrgH1 PRO 307 HA -0.05 0.11 0.38 -0.51 4.44 4.37 2wrgH1 PRO 307 HB2 0.05 -0.14 -0.43 -0.04 2.28 1.73 2wrgH1 PRO 307 HB3 -0.04 0.08 -0.60 -0.04 2.02 1.42 2wrgH1 PRO 307 HG2 0.02 -0.11 -0.18 -0.04 2.03 1.72 2wrgH1 PRO 307 HG3 -0.02 0.21 -0.17 -0.04 2.03 2.00 2wrgH1 PRO 307 HD2 0.02 0.01 0.04 -0.04 3.68 3.71 2wrgH1 PRO 307 HD3 -0.00 0.22 0.12 -0.04 3.65 3.94 2wrgH1 LYS 308 H -0.01 0.51 0.31 -0.55 8.42 8.68 2wrgH1 LYS 308 HA 0.10 0.05 0.52 -0.75 4.32 4.24 2wrgH1 LYS 308 HB2 0.21 0.07 0.25 -0.04 1.87 2.35 2wrgH1 LYS 308 HB3 0.19 0.03 0.02 -0.04 1.79 1.99 2wrgH1 LYS 308 HG2 0.10 -0.05 0.07 -0.04 1.46 1.54 2wrgH1 LYS 308 HG3 0.08 -0.01 0.08 -0.04 1.46 1.57 2wrgH1 LYS 308 HD2 0.04 0.08 -0.07 -0.04 1.69 1.69 2wrgH1 LYS 308 HD3 -0.00 0.01 0.10 -0.04 1.68 1.75 2wrgH1 LYS 308 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2wrgH1 LYS 308 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 2wrgH1 TYR 309 H 0.20 0.12 0.21 -0.55 8.29 8.27 2wrgH1 TYR 309 HA 0.06 0.22 0.54 -0.75 4.56 4.64 2wrgH1 TYR 309 HB2 0.03 0.14 0.02 -0.04 3.06 3.21 2wrgH1 TYR 309 HB3 0.02 -0.04 0.12 -0.04 2.98 3.04 2wrgH1 TYR 309 HD2 0.02 -0.03 -0.17 -0.04 7.15 6.93 2wrgH1 TYR 309 HE2 -0.02 -0.01 -0.29 -0.04 6.85 6.50 2wrgH1 VAL 310 H -0.71 0.45 0.37 -0.55 8.24 7.80 2wrgH1 VAL 310 HA -0.34 0.10 0.75 -0.75 4.13 3.88 2wrgH1 VAL 310 HB -0.09 0.13 -0.13 -0.04 2.12 1.99 2wrgH1 VAL 310 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 2wrgH1 VAL 310 HG23 -0.22 0.03 -0.11 -0.04 0.95 0.60 2wrgH1 ARG 311 H -0.24 0.14 0.10 -0.55 8.46 7.91 2wrgH1 ARG 311 HA -0.22 0.31 0.99 -0.75 4.34 4.68 2wrgH1 ARG 311 HB2 -0.13 -0.04 0.08 -0.04 1.90 1.77 2wrgH1 ARG 311 HB3 -0.08 -0.01 0.12 -0.04 1.80 1.79 2wrgH1 ARG 311 HG2 -0.04 0.10 0.06 -0.04 1.67 1.75 2wrgH1 ARG 311 HG3 -0.05 -0.02 -0.05 -0.04 1.67 1.52 2wrgH1 ARG 311 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.18 2wrgH1 ARG 311 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2wrgH1 SER 312 H -0.16 -0.02 -0.31 -0.55 8.46 7.42 2wrgH1 SER 312 HA -0.08 0.09 0.46 -0.75 4.49 4.21 2wrgH1 SER 312 HB2 -0.10 0.01 -0.24 -0.04 3.95 3.59 2wrgH1 SER 312 HB3 -0.08 -0.03 -0.04 -0.04 3.93 3.74 2wrgH1 THR 313 H -0.04 0.02 0.17 -0.55 8.28 7.88 2wrgH1 THR 313 HA -0.01 0.24 0.76 -0.75 4.39 4.63 2wrgH1 THR 313 HB -0.02 -0.05 0.11 -0.04 4.32 4.31 2wrgH1 THR 313 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.10 2wrgH1 LYS 314 H -0.03 0.05 0.09 -0.55 8.42 7.98 2wrgH1 LYS 314 HA -0.00 0.15 0.81 -0.75 4.32 4.52 2wrgH1 LYS 314 HB2 -0.01 0.11 -0.14 -0.04 1.87 1.80 2wrgH1 LYS 314 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.81 2wrgH1 LYS 314 HG2 -0.01 -0.10 -0.15 -0.04 1.46 1.16 2wrgH1 LYS 314 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2wrgH1 LYS 314 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 2wrgH1 LYS 314 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2wrgH1 LYS 314 HE2 -0.00 -0.14 0.00 -0.04 2.99 2.81 2wrgH1 LYS 314 HE3 0.00 -0.01 0.08 -0.04 2.99 3.03 2wrgH1 LEU 315 H 0.01 0.19 -0.02 -0.55 8.37 8.00 2wrgH1 LEU 315 HA -0.02 0.25 0.71 -0.75 4.35 4.54 2wrgH1 LEU 315 HB2 0.05 -0.08 0.02 -0.04 1.64 1.59 2wrgH1 LEU 315 HB3 0.03 0.05 0.09 -0.04 1.64 1.76 2wrgH1 LEU 315 HG -0.07 -0.10 -0.49 -0.04 1.64 0.95 2wrgH1 LEU 315 HD13 -0.23 0.01 -0.16 -0.04 0.93 0.50 2wrgH1 LEU 315 HD23 -0.13 0.05 0.04 -0.04 0.89 0.81 2wrgH1 ARG 316 H 0.00 0.18 -0.06 -0.55 8.46 8.03 2wrgH1 ARG 316 HA 0.03 0.14 0.79 -0.75 4.34 4.54 2wrgH1 ARG 316 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2wrgH1 ARG 316 HB3 0.01 0.02 0.19 -0.04 1.80 1.97 2wrgH1 ARG 316 HG2 0.02 -0.04 -0.33 -0.04 1.67 1.28 2wrgH1 ARG 316 HG3 0.02 0.09 -0.17 -0.04 1.67 1.57 2wrgH1 ARG 316 HD2 0.01 0.17 0.01 -0.04 3.22 3.37 2wrgH1 ARG 316 HD3 0.01 -0.08 -0.16 -0.04 3.22 2.95 2wrgH1 MET 317 H 0.03 0.75 0.35 -0.55 8.47 9.05 2wrgH1 MET 317 HA 0.02 0.13 0.83 -0.75 4.52 4.75 2wrgH1 MET 317 HB2 0.04 0.00 -0.05 -0.04 2.15 2.10 2wrgH1 MET 317 HB3 0.03 -0.01 0.10 -0.04 2.03 2.12 2wrgH1 MET 317 HG2 0.02 0.13 -0.36 -0.04 2.63 2.39 2wrgH1 MET 317 HG3 0.02 -0.00 -0.02 -0.04 2.56 2.52 2wrgH1 MET 317 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.07 2wrgH1 ALA 318 H 0.02 0.16 0.13 -0.55 8.40 8.16 2wrgH1 ALA 318 HA 0.03 0.01 0.52 -0.75 4.34 4.15 2wrgH1 ALA 318 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 2wrgH1 THR 319 H 0.06 0.25 0.23 -0.55 8.28 8.28 2wrgH1 THR 319 HA 0.02 0.22 0.87 -0.75 4.39 4.74 2wrgH1 THR 319 HB -0.00 0.01 -0.03 -0.04 4.32 4.27 2wrgH1 THR 319 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 2wrgH1 GLY 320 H 0.13 0.27 0.11 -0.55 8.43 8.38 2wrgH1 GLY 320 HA2 0.10 0.18 0.61 -0.51 4.01 4.40 2wrgH1 GLY 320 HA3 0.32 -0.16 0.40 -0.51 4.01 4.06 2wrgH1 LEU 321 H 0.16 0.09 0.12 -0.55 8.37 8.19 2wrgH1 LEU 321 HA 0.02 0.27 0.88 -0.75 4.35 4.77 2wrgH1 LEU 321 HB2 -0.04 -0.03 0.16 -0.04 1.64 1.68 2wrgH1 LEU 321 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 2wrgH1 LEU 321 HG 0.14 -0.01 -0.10 -0.04 1.64 1.63 2wrgH1 LEU 321 HD13 0.04 0.05 -0.00 -0.04 0.93 0.98 2wrgH1 LEU 321 HD23 0.14 -0.04 0.03 -0.04 0.89 0.98 2wrgH1 ARG 322 H -0.03 0.12 0.11 -0.55 8.46 8.11 2wrgH1 ARG 322 HA 0.01 0.18 0.47 -0.75 4.34 4.25 2wrgH1 ARG 322 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 2wrgH1 ARG 322 HB3 -0.04 -0.02 0.12 -0.04 1.80 1.82 2wrgH1 ARG 322 HG2 0.02 0.04 -0.22 -0.04 1.67 1.46 2wrgH1 ARG 322 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 2wrgH1 ARG 322 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2wrgH1 ARG 322 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2wrgH1 ASN 323 H 0.02 0.65 0.21 -0.55 8.53 8.87 2wrgH1 ASN 323 HA 0.05 0.11 0.68 -0.75 4.76 4.84 2wrgH1 ASN 323 HB2 -0.00 -0.16 -0.42 -0.04 2.88 2.26 2wrgH1 ASN 323 HB3 -0.00 0.06 -0.15 -0.04 2.79 2.66 2wrgH1 ASN 323 HD21 -0.05 0.35 -0.03 -0.04 7.03 7.26 2wrgH1 ASN 323 HD22 -0.03 0.22 -0.11 -0.04 7.74 7.78 2wrgH1 ILE 324 H 0.11 0.33 0.04 -0.55 8.25 8.18 2wrgH1 ILE 324 HA 0.02 0.20 0.90 -0.75 4.18 4.55 2wrgH1 ILE 324 HB 0.16 0.03 0.16 -0.04 1.89 2.20 2wrgH1 ILE 324 HG12 0.04 0.03 -0.07 -0.04 1.49 1.45 2wrgH1 ILE 324 HG13 0.06 -0.06 -0.37 -0.04 1.21 0.81 2wrgH1 ILE 324 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.86 2wrgH1 ILE 324 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.89 2wrgH1 PRO 325 HA -0.06 0.04 0.18 -0.51 4.44 4.10 2wrgH1 PRO 325 HB2 -0.03 -0.03 -0.10 -0.04 2.28 2.08 2wrgH1 PRO 325 HB3 -0.05 0.03 -0.02 -0.04 2.02 1.94 2wrgH1 PRO 325 HG2 -0.02 0.04 0.04 -0.04 2.03 2.04 2wrgH1 PRO 325 HG3 -0.03 0.12 0.01 -0.04 2.03 2.09 2wrgH1 PRO 325 HD2 -0.01 0.00 0.15 -0.04 3.68 3.78 2wrgH1 PRO 325 HD3 -0.00 0.40 0.09 -0.04 3.65 4.09 2wrgH1 SER 326 H -0.01 0.03 -0.25 -0.55 8.46 7.69 2wrgH1 SER 326 HA -0.01 -0.02 0.26 -0.75 4.49 3.96 2wrgH1 ARG 327 H -0.02 -0.09 -0.20 -0.55 8.46 7.61 2wrgH1 ARG 327 HA -0.03 0.12 0.24 -0.75 4.34 3.92 2wrgH1 ARG 327 HB2 -0.02 0.06 0.01 -0.04 1.90 1.92 2wrgH1 ARG 327 HB3 -0.02 -0.07 -0.07 -0.04 1.80 1.60 2wrgH1 ARG 327 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2wrgH1 ARG 327 HG3 -0.02 -0.14 0.00 -0.04 1.67 1.48 2wrgH1 ARG 327 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.21 2wrgH1 ARG 327 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18