============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 17 0.900 27.774 -6.702 20.992 -99.200 -91.000 TRP 20 1.040 28.956 -12.753 23.792 -99.200 -91.000 TRP6 20 1.020 29.397 -11.692 21.726 -99.200 -91.000 TYR 30 0.840 17.502 -20.662 30.612 -99.200 -91.000 TYR 52 0.840 25.574 -16.596 21.622 -99.200 -91.000 HIS 67 0.900 0.986 -20.556 21.140 -99.200 -91.000 PHE 108 1.000 7.873 -8.922 24.975 -99.200 -91.000 PHE 109 1.000 14.201 -5.520 29.032 -99.200 -91.000 PHE 113 1.000 16.798 -3.978 22.334 -99.200 -91.000 HIS 120 0.900 7.330 9.131 15.493 -99.200 -91.000 PHE 130 1.000 11.025 5.863 13.882 -99.200 -91.000 TYR 147 0.840 5.143 -1.480 29.827 -99.200 -91.000 TYR 149 0.840 7.288 -0.089 26.209 -99.200 -91.000 HIS 153 0.900 17.089 8.132 21.860 -99.200 -91.000 PHE 155 1.000 21.836 -0.322 18.609 -99.200 -91.000 TYR 158 0.840 23.286 -1.181 12.905 -99.200 -91.000 PHE 159 1.000 21.287 6.140 13.692 -99.200 -91.000 TYR 188 0.840 25.669 9.842 17.763 -99.200 -91.000 PHE 197 1.000 24.170 1.847 30.068 -99.200 -91.000 HIS 213 0.900 13.360 7.289 27.724 -99.200 -91.000 TYR 220 0.840 21.799 14.928 24.706 -99.200 -91.000 TRP 230 1.040 36.450 11.938 11.292 -99.200 -91.000 TRP6 230 1.020 37.542 9.937 11.933 -99.200 -91.000 TYR 242 0.840 26.796 23.308 8.339 -99.200 -91.000 PHE 257 1.000 12.956 0.005 1.242 -99.200 -91.000 HIS 259 0.900 18.753 4.290 -2.399 -99.200 -91.000 TYR 261 0.840 13.521 2.692 7.247 -99.200 -91.000 TYR 266 0.840 21.342 8.720 8.009 -99.200 -91.000 HIS 267 0.900 13.027 15.142 8.998 -99.200 -91.000 TYR 277 0.840 13.329 11.563 24.943 -99.200 -91.000 TYR 291 0.840 20.200 1.139 35.285 -99.200 -91.000 TYR 296 0.840 29.239 6.962 28.927 -99.200 -91.000 TYR 302 0.840 32.200 3.431 16.885 -99.200 -91.000 PHE 306 1.000 35.465 3.233 12.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gasA1 THR 3 HA 0.02 -0.02 0.07 -0.75 4.39 3.70 2gasA1 THR 3 HB 0.02 0.17 -0.12 -0.04 4.32 4.34 2gasA1 THR 3 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 2gasA1 GLU 4 H 0.02 0.19 0.10 -0.55 8.60 8.36 2gasA1 GLU 4 HA 0.03 0.10 0.51 -0.75 4.29 4.18 2gasA1 GLU 4 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2gasA1 GLU 4 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2gasA1 GLU 4 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 2gasA1 GLU 4 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2gasA1 ASN 5 H 0.03 0.07 -0.21 -0.55 8.53 7.87 2gasA1 ASN 5 HA 0.03 -0.00 0.41 -0.75 4.76 4.44 2gasA1 ASN 5 HB2 0.04 0.01 -0.04 -0.04 2.88 2.84 2gasA1 ASN 5 HB3 0.04 -0.02 -0.17 -0.04 2.79 2.60 2gasA1 ASN 5 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 2gasA1 ASN 5 HD22 0.03 0.00 -0.03 -0.04 7.74 7.71 2gasA1 LYS 6 H 0.02 0.09 0.24 -0.55 8.42 8.22 2gasA1 LYS 6 HA 0.14 0.33 0.73 -0.75 4.32 4.77 2gasA1 LYS 6 HB2 -0.07 -0.20 0.29 -0.04 1.87 1.85 2gasA1 LYS 6 HB3 -0.14 0.02 0.06 -0.04 1.79 1.69 2gasA1 LYS 6 HG2 0.19 0.02 0.05 -0.04 1.46 1.68 2gasA1 LYS 6 HG3 0.05 0.11 0.10 -0.04 1.46 1.67 2gasA1 LYS 6 HD2 -0.03 0.09 0.10 -0.04 1.69 1.81 2gasA1 LYS 6 HD3 0.07 -0.06 0.05 -0.04 1.68 1.70 2gasA1 LYS 6 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2gasA1 LYS 6 HE3 -0.09 -0.14 -0.01 -0.04 2.99 2.71 2gasA1 ILE 7 H 0.14 0.70 0.27 -0.55 8.25 8.82 2gasA1 ILE 7 HA 0.04 0.16 1.02 -0.75 4.18 4.64 2gasA1 ILE 7 HB 0.04 0.02 0.08 -0.04 1.89 1.98 2gasA1 ILE 7 HG12 0.03 -0.04 -0.26 -0.04 1.49 1.19 2gasA1 ILE 7 HG13 0.04 0.19 -0.35 -0.04 1.21 1.05 2gasA1 ILE 7 HG23 -0.02 -0.04 -0.27 -0.04 0.93 0.56 2gasA1 ILE 7 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2gasA1 LEU 8 H 0.03 0.81 0.37 -0.55 8.37 9.03 2gasA1 LEU 8 HA 0.09 0.24 0.89 -0.75 4.35 4.81 2gasA1 LEU 8 HB2 -0.05 0.07 -0.11 -0.04 1.64 1.50 2gasA1 LEU 8 HB3 0.01 0.03 0.13 -0.04 1.64 1.78 2gasA1 LEU 8 HG 0.04 -0.12 -0.47 -0.04 1.64 1.05 2gasA1 LEU 8 HD13 0.06 0.02 -0.32 -0.04 0.93 0.64 2gasA1 LEU 8 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.58 2gasA1 ILE 9 H 0.02 0.66 0.32 -0.55 8.25 8.70 2gasA1 ILE 9 HA 0.01 0.22 1.07 -0.75 4.18 4.73 2gasA1 ILE 9 HB -0.09 -0.00 0.17 -0.04 1.89 1.92 2gasA1 ILE 9 HG12 -0.06 0.14 -0.19 -0.04 1.49 1.34 2gasA1 ILE 9 HG13 -0.13 -0.05 -0.19 -0.04 1.21 0.80 2gasA1 ILE 9 HG23 -0.09 -0.03 -0.26 -0.04 0.93 0.51 2gasA1 ILE 9 HD13 -0.06 0.02 -0.21 -0.04 0.88 0.60 2gasA1 LEU 10 H 0.05 0.79 0.38 -0.55 8.37 9.04 2gasA1 LEU 10 HA 0.03 0.07 0.78 -0.75 4.35 4.47 2gasA1 LEU 10 HB2 0.09 -0.05 0.15 -0.04 1.64 1.79 2gasA1 LEU 10 HB3 0.06 -0.09 0.07 -0.04 1.64 1.63 2gasA1 LEU 10 HG 0.10 0.14 -0.13 -0.04 1.64 1.71 2gasA1 LEU 10 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.87 2gasA1 LEU 10 HD23 0.04 0.00 -0.19 -0.04 0.89 0.70 2gasA1 GLY 11 H 0.01 0.17 0.21 -0.55 8.43 8.28 2gasA1 GLY 11 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 2gasA1 GLY 11 HA3 -0.01 0.13 0.51 -0.51 4.01 4.12 2gasA1 PRO 12 HA -0.12 0.09 0.18 -0.51 4.44 4.08 2gasA1 PRO 12 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.20 2gasA1 PRO 12 HB3 -0.09 0.15 0.03 -0.04 2.02 2.07 2gasA1 PRO 12 HG2 0.05 -0.06 -0.03 -0.04 2.03 1.95 2gasA1 PRO 12 HG3 0.02 0.11 -0.05 -0.04 2.03 2.07 2gasA1 PRO 12 HD2 0.00 -0.03 0.25 -0.04 3.68 3.87 2gasA1 PRO 12 HD3 -0.00 0.24 0.15 -0.04 3.65 3.99 2gasA1 THR 13 H -0.01 0.04 -0.30 -0.55 8.28 7.46 2gasA1 THR 13 HA -0.03 0.30 0.80 -0.75 4.39 4.70 2gasA1 THR 13 HB -0.07 0.02 0.07 -0.04 4.32 4.29 2gasA1 THR 13 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 2gasA1 GLY 14 H -0.06 0.34 -0.29 -0.55 8.43 7.87 2gasA1 GLY 14 HA2 -0.03 0.08 0.47 -0.51 4.01 4.01 2gasA1 GLY 14 HA3 -0.05 0.03 0.37 -0.51 4.01 3.85 2gasA1 ALA 15 H -0.01 0.13 0.19 -0.55 8.40 8.16 2gasA1 ALA 15 HA 0.00 0.14 0.37 -0.75 4.34 4.10 2gasA1 ALA 15 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2gasA1 ILE 16 H -0.08 0.08 -0.14 -0.55 8.25 7.56 2gasA1 ILE 16 HA -0.03 0.12 0.64 -0.75 4.18 4.16 2gasA1 ILE 16 HB -0.22 0.13 0.09 -0.04 1.89 1.85 2gasA1 ILE 16 HG12 -0.18 -0.06 0.01 -0.04 1.49 1.22 2gasA1 ILE 16 HG13 -0.24 0.08 0.01 -0.04 1.21 1.02 2gasA1 ILE 16 HG23 -0.32 0.00 -0.10 -0.04 0.93 0.47 2gasA1 ILE 16 HD13 -0.75 0.00 -0.10 -0.04 0.88 -0.00 2gasA1 GLY 17 H -0.14 0.05 -0.13 -0.55 8.43 7.66 2gasA1 GLY 17 HA2 -0.19 0.02 0.28 -0.51 4.01 3.62 2gasA1 GLY 17 HA3 -0.15 0.25 0.24 -0.51 4.01 3.84 2gasA1 ARG 18 H -0.23 0.43 -0.39 -0.55 8.46 7.71 2gasA1 ARG 18 HA -0.56 0.17 0.42 -0.75 4.34 3.62 2gasA1 ARG 18 HB2 -1.29 -0.03 0.03 -0.04 1.90 0.57 2gasA1 ARG 18 HB3 -0.38 0.09 0.03 -0.04 1.80 1.49 2gasA1 ARG 18 HG2 -0.35 0.07 -0.10 -0.04 1.67 1.25 2gasA1 ARG 18 HG3 -0.99 -0.06 -0.18 -0.04 1.67 0.39 2gasA1 ARG 18 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.07 2gasA1 ARG 18 HD3 -0.13 -0.02 -0.04 -0.04 3.22 2.98 2gasA1 HIS 19 H -0.17 0.30 -0.33 -0.55 8.41 7.66 2gasA1 HIS 19 HA 0.31 0.07 0.48 -0.75 4.63 4.73 2gasA1 HIS 19 HB2 0.06 0.16 0.05 -0.04 3.26 3.50 2gasA1 HIS 19 HB3 0.16 -0.02 0.07 -0.04 3.20 3.37 2gasA1 HIS 19 HD2 0.04 0.29 0.11 -0.04 6.97 7.37 2gasA1 HIS 19 HE1 0.30 0.04 -0.02 -0.04 7.75 8.03 2gasA1 ILE 20 H -0.08 0.31 -0.27 -0.55 8.25 7.66 2gasA1 ILE 20 HA 0.01 0.07 0.53 -0.75 4.18 4.03 2gasA1 ILE 20 HB -0.14 0.14 0.10 -0.04 1.89 1.95 2gasA1 ILE 20 HG12 -0.08 0.10 -0.05 -0.04 1.49 1.42 2gasA1 ILE 20 HG13 -0.17 -0.06 -0.10 -0.04 1.21 0.83 2gasA1 ILE 20 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 2gasA1 ILE 20 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.80 2gasA1 VAL 21 H -0.30 0.50 -0.08 -0.55 8.24 7.82 2gasA1 VAL 21 HA -0.23 0.07 0.35 -0.75 4.13 3.56 2gasA1 VAL 21 HB -0.89 0.11 0.16 -0.04 2.12 1.46 2gasA1 VAL 21 HG13 -0.92 -0.00 -0.18 -0.04 0.97 -0.17 2gasA1 VAL 21 HG23 -0.48 0.03 -0.00 -0.04 0.95 0.46 2gasA1 TRP 22 H -0.24 0.53 -0.11 -0.55 7.97 7.61 2gasA1 TRP 22 HA -0.05 0.08 0.37 -0.75 4.62 4.26 2gasA1 TRP 22 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 2gasA1 TRP 22 HB3 0.02 -0.02 -0.01 -0.04 3.23 3.18 2gasA1 TRP 22 HD1 0.02 0.04 -0.06 -0.04 7.22 7.18 2gasA1 TRP 22 HE1 0.22 0.01 -0.09 -0.04 10.20 10.30 2gasA1 TRP 22 HE3 -0.11 -0.07 -0.12 -0.04 7.59 7.25 2gasA1 TRP 22 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.40 2gasA1 TRP 22 HZ3 -0.41 -0.08 -0.10 -0.04 7.13 6.50 2gasA1 TRP 22 HH2 -0.06 -0.04 -0.05 -0.04 7.19 7.00 2gasA1 ALA 23 H 0.14 0.42 -0.36 -0.55 8.40 8.06 2gasA1 ALA 23 HA 0.09 0.00 0.40 -0.75 4.34 4.07 2gasA1 ALA 23 HB3 0.05 0.00 -0.10 -0.04 1.41 1.32 2gasA1 SER 24 H 0.00 0.48 -0.30 -0.55 8.46 8.09 2gasA1 SER 24 HA -0.01 0.01 0.38 -0.75 4.49 4.12 2gasA1 SER 24 HB2 -0.04 -0.01 0.06 -0.04 3.95 3.91 2gasA1 SER 24 HB3 -0.05 0.10 0.12 -0.04 3.93 4.06 2gasA1 ILE 25 H 0.03 0.41 -0.15 -0.55 8.25 7.99 2gasA1 ILE 25 HA 0.01 0.17 0.37 -0.75 4.18 3.98 2gasA1 ILE 25 HB 0.12 0.01 0.14 -0.04 1.89 2.12 2gasA1 ILE 25 HG12 -0.01 0.06 0.01 -0.04 1.49 1.50 2gasA1 ILE 25 HG13 0.07 -0.09 -0.05 -0.04 1.21 1.10 2gasA1 ILE 25 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 2gasA1 ILE 25 HD13 -0.01 0.06 -0.09 -0.04 0.88 0.80 2gasA1 LYS 26 H 0.06 0.50 -0.16 -0.55 8.42 8.27 2gasA1 LYS 26 HA 0.02 0.01 0.38 -0.75 4.32 3.97 2gasA1 LYS 26 HB2 0.05 -0.00 0.11 -0.04 1.87 1.98 2gasA1 LYS 26 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 2gasA1 LYS 26 HG2 0.01 -0.11 -0.03 -0.04 1.46 1.29 2gasA1 LYS 26 HG3 0.00 0.04 -0.18 -0.04 1.46 1.28 2gasA1 LYS 26 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 2gasA1 LYS 26 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2gasA1 LYS 26 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 2gasA1 LYS 26 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2gasA1 ALA 27 H 0.01 0.50 -0.23 -0.55 8.40 8.14 2gasA1 ALA 27 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 2gasA1 ALA 27 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2gasA1 GLY 28 H 0.01 0.30 -0.50 -0.55 8.43 7.69 2gasA1 GLY 28 HA2 0.01 0.05 0.27 -0.51 4.01 3.82 2gasA1 GLY 28 HA3 0.01 0.06 0.68 -0.51 4.01 4.24 2gasA1 ASN 29 H 0.01 0.20 -0.03 -0.55 8.53 8.16 2gasA1 ASN 29 HA 0.02 0.29 0.50 -0.75 4.76 4.82 2gasA1 ASN 29 HB2 0.01 -0.13 -0.01 -0.04 2.88 2.71 2gasA1 ASN 29 HB3 0.04 0.19 -0.02 -0.04 2.79 2.96 2gasA1 ASN 29 HD21 0.02 -0.11 -0.08 -0.04 7.03 6.82 2gasA1 ASN 29 HD22 0.03 0.45 -0.02 -0.04 7.74 8.16 2gasA1 PRO 30 HA -0.01 0.04 0.49 -0.51 4.44 4.45 2gasA1 PRO 30 HB2 0.26 -0.12 0.13 -0.04 2.28 2.50 2gasA1 PRO 30 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 2gasA1 PRO 30 HG2 0.08 0.02 0.01 -0.04 2.03 2.11 2gasA1 PRO 30 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 2gasA1 PRO 30 HD2 0.07 0.26 -0.05 -0.04 3.68 3.92 2gasA1 PRO 30 HD3 0.04 0.44 0.25 -0.04 3.65 4.34 2gasA1 THR 31 H -0.11 0.20 0.20 -0.55 8.28 8.03 2gasA1 THR 31 HA 0.09 0.23 1.03 -0.75 4.39 4.98 2gasA1 THR 31 HB -0.08 -0.05 0.04 -0.04 4.32 4.19 2gasA1 THR 31 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 2gasA1 TYR 32 H 0.22 0.79 0.41 -0.55 8.29 9.16 2gasA1 TYR 32 HA -0.03 0.30 1.05 -0.75 4.56 5.13 2gasA1 TYR 32 HB2 -0.01 -0.06 -0.05 -0.04 3.06 2.89 2gasA1 TYR 32 HB3 -0.01 -0.05 -0.05 -0.04 2.98 2.83 2gasA1 TYR 32 HD2 -0.01 0.01 -0.25 -0.04 7.15 6.87 2gasA1 TYR 32 HE2 -0.00 0.00 -0.13 -0.04 6.85 6.68 2gasA1 ALA 33 H 0.05 0.63 0.31 -0.55 8.40 8.85 2gasA1 ALA 33 HA 0.00 0.16 1.02 -0.75 4.34 4.77 2gasA1 ALA 33 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.27 2gasA1 LEU 34 H 0.02 0.42 0.20 -0.55 8.37 8.47 2gasA1 LEU 34 HA 0.03 0.32 0.75 -0.75 4.35 4.70 2gasA1 LEU 34 HB2 0.02 0.04 -0.04 -0.04 1.64 1.62 2gasA1 LEU 34 HB3 0.02 -0.17 0.16 -0.04 1.64 1.61 2gasA1 LEU 34 HG 0.02 0.09 -0.31 -0.04 1.64 1.40 2gasA1 LEU 34 HD13 0.01 0.05 -0.29 -0.04 0.93 0.66 2gasA1 LEU 34 HD23 0.01 -0.06 -0.26 -0.04 0.89 0.54 2gasA1 VAL 35 H 0.03 0.71 0.36 -0.55 8.24 8.78 2gasA1 VAL 35 HA 0.02 0.04 0.90 -0.75 4.13 4.33 2gasA1 VAL 35 HB 0.02 0.02 -0.06 -0.04 2.12 2.05 2gasA1 VAL 35 HG13 0.04 -0.02 -0.32 -0.04 0.97 0.64 2gasA1 VAL 35 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 2gasA1 ARG 36 H 0.01 0.11 0.18 -0.55 8.46 8.21 2gasA1 ARG 36 HA 0.01 0.06 0.74 -0.75 4.34 4.40 2gasA1 ARG 36 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 2gasA1 ARG 36 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 2gasA1 ARG 36 HG2 0.01 0.17 -0.13 -0.04 1.67 1.68 2gasA1 ARG 36 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 2gasA1 ARG 36 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 2gasA1 ARG 36 HD3 0.01 -0.13 0.02 -0.04 3.22 3.07 2gasA1 LYS 37 H 0.01 0.16 0.08 -0.55 8.42 8.11 2gasA1 LYS 37 HA 0.00 0.19 0.64 -0.75 4.32 4.39 2gasA1 LYS 37 HB2 0.01 -0.03 0.14 -0.04 1.87 1.94 2gasA1 LYS 37 HB3 0.00 0.02 0.21 -0.04 1.79 1.99 2gasA1 LYS 37 HG2 0.01 0.00 -0.13 -0.04 1.46 1.30 2gasA1 LYS 37 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 2gasA1 LYS 37 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2gasA1 LYS 37 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 2gasA1 LYS 37 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2gasA1 LYS 37 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 2gasA1 THR 38 H 0.00 0.26 -0.73 -0.55 8.28 7.27 2gasA1 THR 38 HA 0.00 0.22 0.80 -0.75 4.39 4.66 2gasA1 THR 38 HB 0.00 0.00 -0.17 -0.04 4.32 4.11 2gasA1 THR 38 HG23 0.00 -0.03 -0.25 -0.04 1.22 0.90 2gasA1 ILE 48 H -0.00 0.16 0.10 -0.55 8.25 7.96 2gasA1 ILE 48 HA -0.00 0.11 0.70 -0.75 4.18 4.24 2gasA1 ILE 48 HB -0.00 -0.02 0.16 -0.04 1.89 1.99 2gasA1 ILE 48 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.47 2gasA1 ILE 48 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.08 2gasA1 ILE 48 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 2gasA1 ILE 48 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 2gasA1 THR 49 H -0.00 0.20 0.22 -0.55 8.28 8.15 2gasA1 THR 49 HA -0.00 0.24 0.87 -0.75 4.39 4.74 2gasA1 THR 49 HB -0.00 -0.09 0.17 -0.04 4.32 4.36 2gasA1 THR 49 HG23 0.00 0.05 -0.20 -0.04 1.22 1.03 2gasA1 ALA 50 H -0.00 0.13 0.12 -0.55 8.40 8.10 2gasA1 ALA 50 HA -0.00 0.23 0.62 -0.75 4.34 4.44 2gasA1 ALA 50 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2gasA1 ALA 51 H -0.00 -0.04 -0.42 -0.55 8.40 7.39 2gasA1 ALA 51 HA -0.01 0.00 0.37 -0.75 4.34 3.96 2gasA1 ALA 51 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 2gasA1 ASN 52 H -0.01 0.06 0.17 -0.55 8.53 8.20 2gasA1 ASN 52 HA -0.01 0.17 0.45 -0.75 4.76 4.63 2gasA1 ASN 52 HB2 -0.00 0.08 0.20 -0.04 2.88 3.11 2gasA1 ASN 52 HB3 -0.01 -0.09 0.19 -0.04 2.79 2.85 2gasA1 ASN 52 HD21 0.00 0.04 0.05 -0.04 7.03 7.08 2gasA1 ASN 52 HD22 0.00 0.06 0.08 -0.04 7.74 7.84 2gasA1 PRO 53 HA -0.02 0.08 0.48 -0.51 4.44 4.47 2gasA1 PRO 53 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 2gasA1 PRO 53 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 2gasA1 PRO 53 HG2 -0.01 -0.06 0.12 -0.04 2.03 2.04 2gasA1 PRO 53 HG3 -0.01 0.10 0.10 -0.04 2.03 2.17 2gasA1 PRO 53 HD2 -0.00 0.02 0.27 -0.04 3.68 3.92 2gasA1 PRO 53 HD3 -0.01 0.32 0.23 -0.04 3.65 4.16 2gasA1 GLU 54 H -0.01 0.14 -0.07 -0.55 8.60 8.12 2gasA1 GLU 54 HA -0.01 0.15 0.51 -0.75 4.29 4.19 2gasA1 GLU 54 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2gasA1 GLU 54 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 2gasA1 GLU 54 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2gasA1 GLU 54 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 2gasA1 THR 55 H -0.01 0.06 -0.17 -0.55 8.28 7.60 2gasA1 THR 55 HA -0.02 0.10 0.37 -0.75 4.39 4.09 2gasA1 THR 55 HB -0.02 0.01 0.09 -0.04 4.32 4.36 2gasA1 THR 55 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 2gasA1 LYS 56 H -0.03 0.45 -0.18 -0.55 8.42 8.11 2gasA1 LYS 56 HA -0.07 0.01 0.35 -0.75 4.32 3.85 2gasA1 LYS 56 HB2 -0.03 -0.00 0.03 -0.04 1.87 1.82 2gasA1 LYS 56 HB3 -0.03 0.06 0.08 -0.04 1.79 1.85 2gasA1 LYS 56 HG2 -0.04 0.05 -0.20 -0.04 1.46 1.23 2gasA1 LYS 56 HG3 -0.04 -0.07 0.00 -0.04 1.46 1.32 2gasA1 LYS 56 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.49 2gasA1 LYS 56 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.63 2gasA1 LYS 56 HE2 -0.01 0.07 -0.01 -0.04 2.99 2.99 2gasA1 LYS 56 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 2gasA1 GLU 57 H -0.04 0.48 -0.18 -0.55 8.60 8.32 2gasA1 GLU 57 HA -0.05 0.01 0.36 -0.75 4.29 3.86 2gasA1 GLU 57 HB2 -0.02 0.41 0.26 -0.04 2.09 2.69 2gasA1 GLU 57 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 2gasA1 GLU 57 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 2gasA1 GLU 57 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2gasA1 GLU 58 H -0.04 0.62 -0.10 -0.55 8.60 8.53 2gasA1 GLU 58 HA -0.03 0.03 0.41 -0.75 4.29 3.94 2gasA1 GLU 58 HB2 -0.02 0.06 0.16 -0.04 2.09 2.24 2gasA1 GLU 58 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.90 2gasA1 GLU 58 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 2gasA1 GLU 58 HG3 -0.02 0.07 0.10 -0.04 2.34 2.46 2gasA1 LEU 59 H -0.13 0.59 -0.14 -0.55 8.37 8.15 2gasA1 LEU 59 HA -0.27 0.03 0.47 -0.75 4.35 3.83 2gasA1 LEU 59 HB2 -0.22 0.29 0.21 -0.04 1.64 1.87 2gasA1 LEU 59 HB3 -0.61 -0.04 -0.03 -0.04 1.64 0.91 2gasA1 LEU 59 HG -0.38 0.00 0.02 -0.04 1.64 1.25 2gasA1 LEU 59 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2gasA1 LEU 59 HD23 -0.12 -0.03 0.02 -0.04 0.89 0.72 2gasA1 ILE 60 H -0.24 0.70 -0.00 -0.55 8.25 8.16 2gasA1 ILE 60 HA -0.25 -0.00 0.35 -0.75 4.18 3.52 2gasA1 ILE 60 HB -0.08 0.08 0.09 -0.04 1.89 1.94 2gasA1 ILE 60 HG12 -0.12 0.24 0.11 -0.04 1.49 1.68 2gasA1 ILE 60 HG13 -0.04 -0.06 -0.05 -0.04 1.21 1.02 2gasA1 ILE 60 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2gasA1 ILE 60 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 2gasA1 ASP 61 H -0.09 0.59 -0.17 -0.55 8.40 8.18 2gasA1 ASP 61 HA -0.01 0.01 0.41 -0.75 4.63 4.29 2gasA1 ASP 61 HB2 -0.03 0.11 0.15 -0.04 2.71 2.89 2gasA1 ASP 61 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.59 2gasA1 ASN 62 H -0.06 0.47 -0.20 -0.55 8.53 8.19 2gasA1 ASN 62 HA 0.07 0.01 0.41 -0.75 4.76 4.51 2gasA1 ASN 62 HB2 0.08 0.01 0.14 -0.04 2.88 3.07 2gasA1 ASN 62 HB3 0.07 0.10 0.21 -0.04 2.79 3.13 2gasA1 ASN 62 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2gasA1 ASN 62 HD22 0.06 -0.02 0.01 -0.04 7.74 7.76 2gasA1 TYR 63 H -0.06 0.64 -0.09 -0.55 8.29 8.23 2gasA1 TYR 63 HA 0.09 0.01 0.34 -0.75 4.56 4.25 2gasA1 TYR 63 HB2 -0.01 0.10 0.11 -0.04 3.06 3.22 2gasA1 TYR 63 HB3 -0.03 -0.04 -0.07 -0.04 2.98 2.79 2gasA1 TYR 63 HD2 0.01 -0.04 -0.13 -0.04 7.15 6.95 2gasA1 TYR 63 HE2 -0.54 -0.09 -0.17 -0.04 6.85 6.01 2gasA1 GLN 64 H 0.10 0.58 -0.13 -0.55 8.47 8.47 2gasA1 GLN 64 HA 0.05 0.17 0.46 -0.75 4.36 4.29 2gasA1 GLN 64 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 2gasA1 GLN 64 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 2gasA1 GLN 64 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 2gasA1 GLN 64 HG3 0.04 0.15 0.07 -0.04 2.39 2.61 2gasA1 GLN 64 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 2gasA1 GLN 64 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2gasA1 SER 65 H 0.07 0.48 -0.23 -0.55 8.46 8.23 2gasA1 SER 65 HA 0.03 0.01 0.45 -0.75 4.49 4.22 2gasA1 SER 65 HB2 0.03 -0.09 0.11 -0.04 3.95 3.96 2gasA1 SER 65 HB3 0.03 0.01 0.13 -0.04 3.93 4.05 2gasA1 LEU 66 H 0.10 0.33 -0.46 -0.55 8.37 7.79 2gasA1 LEU 66 HA 0.04 0.11 0.75 -0.75 4.35 4.50 2gasA1 LEU 66 HB2 0.14 0.06 0.11 -0.04 1.64 1.91 2gasA1 LEU 66 HB3 0.09 -0.03 0.12 -0.04 1.64 1.77 2gasA1 LEU 66 HG 0.14 0.15 -0.04 -0.04 1.64 1.86 2gasA1 LEU 66 HD13 0.30 -0.05 -0.07 -0.04 0.93 1.07 2gasA1 LEU 66 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 2gasA1 GLY 67 H 0.03 0.36 -0.26 -0.55 8.43 8.01 2gasA1 GLY 67 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.76 2gasA1 GLY 67 HA3 -0.02 0.13 0.68 -0.51 4.01 4.29 2gasA1 VAL 68 H 0.02 0.41 -0.04 -0.55 8.24 8.07 2gasA1 VAL 68 HA -0.11 0.18 0.49 -0.75 4.13 3.93 2gasA1 VAL 68 HB 0.05 -0.13 -0.22 -0.04 2.12 1.78 2gasA1 VAL 68 HG13 -0.11 -0.03 -0.37 -0.04 0.97 0.42 2gasA1 VAL 68 HG23 -0.12 0.00 -0.06 -0.04 0.95 0.73 2gasA1 ILE 69 H -0.29 0.75 0.43 -0.55 8.25 8.59 2gasA1 ILE 69 HA -0.10 0.09 0.74 -0.75 4.18 4.15 2gasA1 ILE 69 HB -0.86 0.01 0.14 -0.04 1.89 1.15 2gasA1 ILE 69 HG12 -0.34 -0.03 -0.00 -0.04 1.49 1.08 2gasA1 ILE 69 HG13 -0.16 -0.03 -0.01 -0.04 1.21 0.96 2gasA1 ILE 69 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.64 2gasA1 ILE 69 HD13 -0.33 0.02 0.05 -0.04 0.88 0.58 2gasA1 LEU 70 H -0.01 0.19 0.14 -0.55 8.37 8.14 2gasA1 LEU 70 HA 0.04 0.17 0.83 -0.75 4.35 4.63 2gasA1 LEU 70 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 2gasA1 LEU 70 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 2gasA1 LEU 70 HG 0.03 0.11 -0.04 -0.04 1.64 1.69 2gasA1 LEU 70 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2gasA1 LEU 70 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.73 2gasA1 LEU 71 H 0.07 0.57 0.29 -0.55 8.37 8.75 2gasA1 LEU 71 HA 0.06 0.15 0.82 -0.75 4.35 4.61 2gasA1 LEU 71 HB2 0.07 -0.09 -0.03 -0.04 1.64 1.55 2gasA1 LEU 71 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 2gasA1 LEU 71 HG 0.26 0.01 -0.22 -0.04 1.64 1.65 2gasA1 LEU 71 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2gasA1 LEU 71 HD23 0.15 0.04 -0.12 -0.04 0.89 0.91 2gasA1 GLU 72 H 0.03 0.18 0.13 -0.55 8.60 8.39 2gasA1 GLU 72 HA 0.02 0.35 0.74 -0.75 4.29 4.65 2gasA1 GLU 72 HB2 0.02 0.05 0.11 -0.04 2.09 2.22 2gasA1 GLU 72 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 2gasA1 GLU 72 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.17 2gasA1 GLU 72 HG3 0.01 -0.05 0.13 -0.04 2.34 2.38 2gasA1 GLY 73 H 0.01 0.43 0.18 -0.55 8.43 8.50 2gasA1 GLY 73 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2gasA1 GLY 73 HA3 0.00 0.16 0.23 -0.51 4.01 3.89 2gasA1 ASP 74 H 0.00 0.27 0.09 -0.55 8.40 8.22 2gasA1 ASP 74 HA 0.01 0.17 0.77 -0.75 4.63 4.83 2gasA1 ASP 74 HB2 0.01 0.10 -0.13 -0.04 2.71 2.65 2gasA1 ASP 74 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2gasA1 ILE 75 H 0.02 0.20 0.07 -0.55 8.25 7.98 2gasA1 ILE 75 HA 0.02 0.13 0.25 -0.75 4.18 3.82 2gasA1 ILE 75 HB 0.02 -0.03 0.01 -0.04 1.89 1.85 2gasA1 ILE 75 HG12 0.02 -0.05 0.08 -0.04 1.49 1.50 2gasA1 ILE 75 HG13 0.04 -0.00 0.00 -0.04 1.21 1.20 2gasA1 ILE 75 HG23 0.03 0.01 -0.06 -0.04 0.93 0.88 2gasA1 ILE 75 HD13 0.03 0.02 -0.06 -0.04 0.88 0.83 2gasA1 ASN 76 H 0.02 -0.03 -0.59 -0.55 8.53 7.38 2gasA1 ASN 76 HA 0.03 0.20 0.68 -0.75 4.76 4.92 2gasA1 ASN 76 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 2gasA1 ASN 76 HB3 0.02 0.06 0.13 -0.04 2.79 2.95 2gasA1 ASN 76 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2gasA1 ASN 76 HD22 0.01 0.05 0.02 -0.04 7.74 7.79 2gasA1 ASP 77 H 0.02 0.91 -0.30 -0.55 8.40 8.48 2gasA1 ASP 77 HA 0.04 0.20 0.89 -0.75 4.63 5.00 2gasA1 ASP 77 HB2 0.02 0.01 -0.03 -0.04 2.71 2.67 2gasA1 ASP 77 HB3 0.01 -0.11 0.26 -0.04 2.70 2.81 2gasA1 HIS 78 H 0.13 0.27 -0.06 -0.55 8.41 8.20 2gasA1 HIS 78 HA -0.01 0.09 0.29 -0.75 4.63 4.25 2gasA1 HIS 78 HB2 -0.01 0.05 0.09 -0.04 3.26 3.36 2gasA1 HIS 78 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.21 2gasA1 HIS 78 HD2 -0.01 -0.02 -0.17 -0.04 6.97 6.73 2gasA1 HIS 78 HE1 -0.02 0.12 -0.23 -0.04 7.75 7.57 2gasA1 GLU 79 H 0.07 0.09 -0.17 -0.55 8.60 8.04 2gasA1 GLU 79 HA -0.05 0.13 0.38 -0.75 4.29 3.99 2gasA1 GLU 79 HB2 0.02 -0.07 0.05 -0.04 2.09 2.05 2gasA1 GLU 79 HB3 0.00 0.08 -0.03 -0.04 1.99 2.01 2gasA1 GLU 79 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 2gasA1 GLU 79 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 2gasA1 THR 80 H -0.02 0.11 -0.14 -0.55 8.28 7.69 2gasA1 THR 80 HA -0.02 0.13 0.45 -0.75 4.39 4.19 2gasA1 THR 80 HB -0.01 0.21 0.21 -0.04 4.32 4.70 2gasA1 THR 80 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 2gasA1 LEU 81 H -0.07 0.41 -0.22 -0.55 8.37 7.94 2gasA1 LEU 81 HA -0.05 -0.02 0.28 -0.75 4.35 3.81 2gasA1 LEU 81 HB2 -0.09 0.05 0.03 -0.04 1.64 1.59 2gasA1 LEU 81 HB3 -0.13 0.06 -0.08 -0.04 1.64 1.44 2gasA1 LEU 81 HG -0.01 -0.08 -0.26 -0.04 1.64 1.25 2gasA1 LEU 81 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 2gasA1 LEU 81 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 2gasA1 VAL 82 H -0.25 0.60 -0.01 -0.55 8.24 8.03 2gasA1 VAL 82 HA -0.14 0.07 0.37 -0.75 4.13 3.67 2gasA1 VAL 82 HB -0.18 0.03 0.11 -0.04 2.12 2.04 2gasA1 VAL 82 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.72 2gasA1 VAL 82 HG23 -0.47 0.04 0.07 -0.04 0.95 0.55 2gasA1 LYS 83 H -0.08 0.43 -0.22 -0.55 8.42 8.00 2gasA1 LYS 83 HA -0.04 0.05 0.35 -0.75 4.32 3.92 2gasA1 LYS 83 HB2 -0.03 0.00 0.11 -0.04 1.87 1.91 2gasA1 LYS 83 HB3 -0.03 0.05 0.13 -0.04 1.79 1.91 2gasA1 LYS 83 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.22 2gasA1 LYS 83 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.43 2gasA1 LYS 83 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 2gasA1 LYS 83 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2gasA1 LYS 83 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2gasA1 LYS 83 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2gasA1 ALA 84 H -0.05 0.43 -0.29 -0.55 8.40 7.94 2gasA1 ALA 84 HA -0.03 0.05 0.41 -0.75 4.34 4.02 2gasA1 ALA 84 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 2gasA1 ILE 85 H -0.06 0.58 -0.07 -0.55 8.25 8.15 2gasA1 ILE 85 HA -0.07 -0.02 0.27 -0.75 4.18 3.61 2gasA1 ILE 85 HB -0.07 0.10 0.04 -0.04 1.89 1.92 2gasA1 ILE 85 HG12 -0.04 -0.07 -0.09 -0.04 1.49 1.24 2gasA1 ILE 85 HG13 -0.06 0.10 -0.00 -0.04 1.21 1.21 2gasA1 ILE 85 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2gasA1 ILE 85 HD13 -0.09 -0.05 -0.21 -0.04 0.88 0.50 2gasA1 LYS 86 H -0.06 0.46 -0.33 -0.55 8.42 7.93 2gasA1 LYS 86 HA -0.05 0.04 0.39 -0.75 4.32 3.94 2gasA1 LYS 86 HB2 -0.04 0.09 0.07 -0.04 1.87 1.95 2gasA1 LYS 86 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2gasA1 LYS 86 HG2 -0.03 0.06 0.09 -0.04 1.46 1.53 2gasA1 LYS 86 HG3 -0.05 0.05 0.06 -0.04 1.46 1.49 2gasA1 LYS 86 HD2 -0.03 -0.08 -0.11 -0.04 1.69 1.43 2gasA1 LYS 86 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 2gasA1 LYS 86 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2gasA1 LYS 86 HE3 -0.02 -0.10 -0.03 -0.04 2.99 2.81 2gasA1 GLN 87 H -0.09 0.35 -0.60 -0.55 8.47 7.57 2gasA1 GLN 87 HA -0.08 0.12 0.66 -0.75 4.36 4.30 2gasA1 GLN 87 HB2 -0.16 0.12 0.05 -0.04 2.15 2.11 2gasA1 GLN 87 HB3 -0.13 -0.08 0.09 -0.04 2.02 1.85 2gasA1 GLN 87 HG2 -0.02 -0.05 -0.03 -0.04 2.40 2.26 2gasA1 GLN 87 HG3 -0.04 0.17 0.00 -0.04 2.39 2.48 2gasA1 GLN 87 HE21 0.02 -0.16 -0.07 -0.04 6.97 6.72 2gasA1 GLN 87 HE22 -0.02 0.42 -0.07 -0.04 7.69 7.98 2gasA1 VAL 88 H -0.14 0.42 -0.28 -0.55 8.24 7.68 2gasA1 VAL 88 HA -0.24 0.19 0.93 -0.75 4.13 4.24 2gasA1 VAL 88 HB -0.16 0.03 -0.04 -0.04 2.12 1.91 2gasA1 VAL 88 HG13 -0.64 -0.01 -0.37 -0.04 0.97 -0.09 2gasA1 VAL 88 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 2gasA1 ASP 89 H -0.05 0.51 0.34 -0.55 8.40 8.65 2gasA1 ASP 89 HA -0.01 0.28 0.95 -0.75 4.63 5.09 2gasA1 ASP 89 HB2 0.01 -0.00 0.19 -0.04 2.71 2.87 2gasA1 ASP 89 HB3 0.02 -0.01 0.08 -0.04 2.70 2.74 2gasA1 ILE 90 H 0.02 0.53 0.37 -0.55 8.25 8.62 2gasA1 ILE 90 HA 0.12 0.28 1.07 -0.75 4.18 4.89 2gasA1 ILE 90 HB 0.07 -0.06 0.01 -0.04 1.89 1.87 2gasA1 ILE 90 HG12 0.11 0.07 -0.17 -0.04 1.49 1.45 2gasA1 ILE 90 HG13 0.06 -0.14 -0.38 -0.04 1.21 0.71 2gasA1 ILE 90 HG23 0.23 -0.00 -0.22 -0.04 0.93 0.89 2gasA1 ILE 90 HD13 0.10 0.01 -0.18 -0.04 0.88 0.77 2gasA1 VAL 91 H 0.24 0.66 0.35 -0.55 8.24 8.93 2gasA1 VAL 91 HA 0.12 0.22 1.03 -0.75 4.13 4.75 2gasA1 VAL 91 HB 0.28 -0.01 0.12 -0.04 2.12 2.48 2gasA1 VAL 91 HG13 0.17 -0.04 -0.20 -0.04 0.97 0.86 2gasA1 VAL 91 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 2gasA1 ILE 92 H 0.12 0.74 0.33 -0.55 8.25 8.90 2gasA1 ILE 92 HA 0.24 0.18 1.08 -0.75 4.18 4.92 2gasA1 ILE 92 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 2gasA1 ILE 92 HG12 -0.35 0.05 -0.17 -0.04 1.49 0.97 2gasA1 ILE 92 HG13 -0.01 0.00 -0.41 -0.04 1.21 0.75 2gasA1 ILE 92 HG23 0.08 -0.03 -0.22 -0.04 0.93 0.72 2gasA1 ILE 92 HD13 -0.29 0.00 -0.19 -0.04 0.88 0.36 2gasA1 CYS 93 H 0.20 0.88 0.18 -0.55 8.50 9.22 2gasA1 CYS 93 HA 0.15 0.02 0.78 -0.75 4.58 4.78 2gasA1 CYS 93 HB2 0.38 0.03 0.02 -0.04 2.97 3.36 2gasA1 CYS 93 HB3 0.18 -0.08 0.13 -0.04 2.97 3.16 2gasA1 ALA 94 H 0.04 0.52 0.10 -0.55 8.40 8.51 2gasA1 ALA 94 HA -0.22 0.01 0.37 -0.75 4.34 3.76 2gasA1 ALA 94 HB3 -0.16 0.01 0.04 -0.04 1.41 1.26 2gasA1 ALA 95 H -0.24 0.10 0.11 -0.55 8.40 7.82 2gasA1 ALA 95 HA 0.08 0.08 0.36 -0.75 4.34 4.11 2gasA1 ALA 95 HB3 0.15 0.02 0.02 -0.04 1.41 1.56 2gasA1 GLY 96 H 0.02 0.32 0.14 -0.55 8.43 8.37 2gasA1 GLY 96 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 2gasA1 GLY 96 HA3 -0.02 -0.03 0.64 -0.51 4.01 4.09 2gasA1 ARG 97 H -0.00 0.09 0.15 -0.55 8.46 8.14 2gasA1 ARG 97 HA -0.00 0.12 0.42 -0.75 4.34 4.12 2gasA1 ARG 97 HB2 -0.00 -0.00 0.13 -0.04 1.90 1.98 2gasA1 ARG 97 HB3 0.00 -0.05 0.09 -0.04 1.80 1.81 2gasA1 ARG 97 HG2 0.00 -0.01 -0.17 -0.04 1.67 1.46 2gasA1 ARG 97 HG3 -0.00 0.04 0.06 -0.04 1.67 1.72 2gasA1 ARG 97 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 2gasA1 ARG 97 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2gasA1 LEU 98 H 0.02 0.02 -0.18 -0.55 8.37 7.67 2gasA1 LEU 98 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 2gasA1 LEU 98 HB2 0.05 0.07 -0.08 -0.04 1.64 1.64 2gasA1 LEU 98 HB3 0.05 0.05 -0.06 -0.04 1.64 1.64 2gasA1 LEU 98 HG 0.02 -0.09 0.02 -0.04 1.64 1.55 2gasA1 LEU 98 HD13 0.05 0.03 -0.12 -0.04 0.93 0.85 2gasA1 LEU 98 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 2gasA1 LEU 99 H 0.02 0.05 0.17 -0.55 8.37 8.07 2gasA1 LEU 99 HA 0.02 0.17 0.59 -0.75 4.35 4.38 2gasA1 LEU 99 HB2 0.02 -0.08 0.13 -0.04 1.64 1.67 2gasA1 LEU 99 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 2gasA1 LEU 99 HG 0.01 0.04 0.10 -0.04 1.64 1.75 2gasA1 LEU 99 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2gasA1 LEU 99 HD23 -0.00 0.03 0.04 -0.04 0.89 0.92 2gasA1 ILE 100 H 0.03 0.20 0.19 -0.55 8.25 8.12 2gasA1 ILE 100 HA 0.06 0.13 0.37 -0.75 4.18 3.98 2gasA1 ILE 100 HB 0.03 -0.07 0.15 -0.04 1.89 1.96 2gasA1 ILE 100 HG12 0.05 -0.02 0.15 -0.04 1.49 1.62 2gasA1 ILE 100 HG13 0.06 0.04 0.08 -0.04 1.21 1.35 2gasA1 ILE 100 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 2gasA1 ILE 100 HD13 0.07 0.02 0.06 -0.04 0.88 0.99 2gasA1 GLU 101 H 0.02 0.09 -0.09 -0.55 8.60 8.08 2gasA1 GLU 101 HA 0.03 0.14 0.35 -0.75 4.29 4.05 2gasA1 GLU 101 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 2gasA1 GLU 101 HB3 0.01 0.04 0.09 -0.04 1.99 2.10 2gasA1 GLU 101 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.16 2gasA1 GLU 101 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 2gasA1 ASP 102 H 0.03 0.26 -0.56 -0.55 8.40 7.58 2gasA1 ASP 102 HA 0.03 0.09 0.51 -0.75 4.63 4.51 2gasA1 ASP 102 HB2 0.04 0.17 0.09 -0.04 2.71 2.96 2gasA1 ASP 102 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 2gasA1 GLN 103 H 0.06 0.59 -0.33 -0.55 8.47 8.25 2gasA1 GLN 103 HA 0.10 0.00 0.44 -0.75 4.36 4.15 2gasA1 GLN 103 HB2 0.11 0.14 0.09 -0.04 2.15 2.44 2gasA1 GLN 103 HB3 0.23 -0.00 0.09 -0.04 2.02 2.29 2gasA1 GLN 103 HG2 0.21 -0.05 0.02 -0.04 2.40 2.54 2gasA1 GLN 103 HG3 0.11 0.10 0.08 -0.04 2.39 2.64 2gasA1 GLN 103 HE21 0.05 0.02 0.07 -0.04 6.97 7.07 2gasA1 GLN 103 HE22 0.07 0.25 0.18 -0.04 7.69 8.15 2gasA1 VAL 104 H 0.04 0.37 -0.46 -0.55 8.24 7.64 2gasA1 VAL 104 HA 0.03 0.10 0.43 -0.75 4.13 3.94 2gasA1 VAL 104 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2gasA1 VAL 104 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2gasA1 VAL 104 HG23 0.02 0.02 0.06 -0.04 0.95 1.02 2gasA1 LYS 105 H 0.03 0.27 -0.18 -0.55 8.42 7.98 2gasA1 LYS 105 HA 0.04 0.07 0.45 -0.75 4.32 4.12 2gasA1 LYS 105 HB2 0.03 0.15 0.16 -0.04 1.87 2.17 2gasA1 LYS 105 HB3 0.05 0.02 0.07 -0.04 1.79 1.90 2gasA1 LYS 105 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2gasA1 LYS 105 HG3 0.02 -0.07 0.08 -0.04 1.46 1.44 2gasA1 LYS 105 HD2 0.03 -0.04 0.07 -0.04 1.69 1.70 2gasA1 LYS 105 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 2gasA1 LYS 105 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2gasA1 LYS 105 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2gasA1 ILE 106 H 0.02 0.21 -0.21 -0.55 8.25 7.73 2gasA1 ILE 106 HA -0.03 0.04 0.39 -0.75 4.18 3.81 2gasA1 ILE 106 HB 0.00 0.10 0.12 -0.04 1.89 2.07 2gasA1 ILE 106 HG12 0.04 0.08 0.02 -0.04 1.49 1.59 2gasA1 ILE 106 HG13 0.09 -0.03 -0.04 -0.04 1.21 1.19 2gasA1 ILE 106 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.55 2gasA1 ILE 106 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2gasA1 ILE 107 H -0.05 0.57 -0.19 -0.55 8.25 8.03 2gasA1 ILE 107 HA -0.22 0.05 0.38 -0.75 4.18 3.64 2gasA1 ILE 107 HB -0.01 0.07 0.12 -0.04 1.89 2.03 2gasA1 ILE 107 HG12 0.01 0.18 0.07 -0.04 1.49 1.71 2gasA1 ILE 107 HG13 0.07 -0.04 -0.05 -0.04 1.21 1.15 2gasA1 ILE 107 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2gasA1 ILE 107 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.69 2gasA1 LYS 108 H -0.00 0.41 -0.27 -0.55 8.42 8.00 2gasA1 LYS 108 HA 0.01 0.06 0.39 -0.75 4.32 4.04 2gasA1 LYS 108 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 2gasA1 LYS 108 HB3 0.08 0.09 0.16 -0.04 1.79 2.07 2gasA1 LYS 108 HG2 0.10 -0.01 -0.18 -0.04 1.46 1.33 2gasA1 LYS 108 HG3 0.00 0.02 0.03 -0.04 1.46 1.46 2gasA1 LYS 108 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2gasA1 LYS 108 HD3 -0.11 -0.05 -0.01 -0.04 1.68 1.48 2gasA1 LYS 108 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.86 2gasA1 LYS 108 HE3 -0.19 -0.04 -0.02 -0.04 2.99 2.70 2gasA1 ALA 109 H 0.03 0.43 -0.23 -0.55 8.40 8.08 2gasA1 ALA 109 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2gasA1 ALA 109 HB3 -0.11 0.01 -0.00 -0.04 1.41 1.26 2gasA1 ILE 110 H -0.10 0.49 -0.20 -0.55 8.25 7.89 2gasA1 ILE 110 HA -0.09 -0.00 0.38 -0.75 4.18 3.71 2gasA1 ILE 110 HB -0.17 0.09 0.15 -0.04 1.89 1.92 2gasA1 ILE 110 HG12 -0.26 0.22 0.00 -0.04 1.49 1.41 2gasA1 ILE 110 HG13 -0.54 -0.06 -0.10 -0.04 1.21 0.47 2gasA1 ILE 110 HG23 -0.08 0.00 -0.18 -0.04 0.93 0.63 2gasA1 ILE 110 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.62 2gasA1 LYS 111 H -0.04 0.57 -0.15 -0.55 8.42 8.26 2gasA1 LYS 111 HA -0.01 0.08 0.37 -0.75 4.32 4.01 2gasA1 LYS 111 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 2gasA1 LYS 111 HB3 0.00 -0.03 0.01 -0.04 1.79 1.74 2gasA1 LYS 111 HG2 -0.02 0.19 0.07 -0.04 1.46 1.66 2gasA1 LYS 111 HG3 -0.00 -0.11 -0.02 -0.04 1.46 1.29 2gasA1 LYS 111 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2gasA1 LYS 111 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 2gasA1 LYS 111 HE2 0.01 -0.10 0.03 -0.04 2.99 2.88 2gasA1 LYS 111 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2gasA1 GLU 112 H 0.02 0.35 -0.24 -0.55 8.60 8.18 2gasA1 GLU 112 HA 0.02 0.04 0.42 -0.75 4.29 4.02 2gasA1 GLU 112 HB2 0.10 -0.02 0.09 -0.04 2.09 2.22 2gasA1 GLU 112 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 2gasA1 GLU 112 HG2 0.02 0.05 -0.15 -0.04 2.34 2.21 2gasA1 GLU 112 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 2gasA1 ALA 113 H -0.03 0.46 -0.13 -0.55 8.40 8.15 2gasA1 ALA 113 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 2gasA1 ALA 113 HB3 -0.05 0.00 0.05 -0.04 1.41 1.38 2gasA1 GLY 114 H -0.02 0.57 -0.13 -0.55 8.43 8.30 2gasA1 GLY 114 HA2 -0.01 0.05 0.31 -0.51 4.01 3.86 2gasA1 GLY 114 HA3 -0.01 0.08 0.32 -0.51 4.01 3.90 2gasA1 ASN 115 H -0.02 0.04 -0.50 -0.55 8.53 7.50 2gasA1 ASN 115 HA -0.01 0.19 0.78 -0.75 4.76 4.96 2gasA1 ASN 115 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.94 2gasA1 ASN 115 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.75 2gasA1 ASN 115 HD21 -0.05 0.25 0.04 -0.04 7.03 7.23 2gasA1 ASN 115 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.71 2gasA1 VAL 116 H -0.01 -0.01 -0.17 -0.55 8.24 7.49 2gasA1 VAL 116 HA 0.01 0.16 0.44 -0.75 4.13 3.98 2gasA1 VAL 116 HB 0.00 0.00 0.01 -0.04 2.12 2.10 2gasA1 VAL 116 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.75 2gasA1 VAL 116 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.79 2gasA1 LYS 117 H 0.03 0.66 0.44 -0.55 8.42 8.99 2gasA1 LYS 117 HA 0.01 0.13 0.74 -0.75 4.32 4.45 2gasA1 LYS 117 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 2gasA1 LYS 117 HB3 0.02 -0.06 0.10 -0.04 1.79 1.80 2gasA1 LYS 117 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 2gasA1 LYS 117 HG3 0.01 0.19 0.15 -0.04 1.46 1.76 2gasA1 LYS 117 HD2 0.02 -0.06 0.03 -0.04 1.69 1.63 2gasA1 LYS 117 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2gasA1 LYS 117 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2gasA1 LYS 117 HE3 0.00 0.09 0.05 -0.04 2.99 3.09 2gasA1 LYS 118 H 0.08 0.20 0.10 -0.55 8.42 8.26 2gasA1 LYS 118 HA 0.04 0.18 0.33 -0.75 4.32 4.12 2gasA1 LYS 118 HB2 0.04 0.20 -0.30 -0.04 1.87 1.76 2gasA1 LYS 118 HB3 0.15 -0.11 -0.11 -0.04 1.79 1.69 2gasA1 LYS 118 HG2 -0.04 -0.12 -0.34 -0.04 1.46 0.93 2gasA1 LYS 118 HG3 -0.14 -0.05 -0.24 -0.04 1.46 1.00 2gasA1 LYS 118 HD2 -0.23 -0.00 -0.32 -0.04 1.69 1.10 2gasA1 LYS 118 HD3 -0.08 0.04 -0.17 -0.04 1.68 1.43 2gasA1 LYS 118 HE2 0.12 0.02 -0.11 -0.04 2.99 2.98 2gasA1 LYS 118 HE3 0.29 -0.18 -0.16 -0.04 2.99 2.90 2gasA1 PHE 119 H 0.15 0.63 0.27 -0.55 8.34 8.83 2gasA1 PHE 119 HA 0.15 0.21 1.08 -0.75 4.62 5.31 2gasA1 PHE 119 HB2 0.07 -0.01 -0.07 -0.04 3.15 3.11 2gasA1 PHE 119 HB3 0.08 0.12 0.06 -0.04 3.06 3.27 2gasA1 PHE 119 HD2 0.11 0.12 -0.06 -0.04 7.28 7.40 2gasA1 PHE 119 HE2 0.08 -0.06 -0.15 -0.04 7.38 7.21 2gasA1 PHE 119 HZ 0.08 -0.13 -0.07 -0.04 7.32 7.15 2gasA1 PHE 120 H 0.29 0.74 0.36 -0.55 8.34 9.18 2gasA1 PHE 120 HA -0.21 0.38 1.07 -0.75 4.62 5.10 2gasA1 PHE 120 HB2 0.02 -0.11 0.31 -0.04 3.15 3.34 2gasA1 PHE 120 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 2gasA1 PHE 120 HD2 -0.04 -0.05 -0.13 -0.04 7.28 7.02 2gasA1 PHE 120 HE2 0.00 -0.00 -0.15 -0.04 7.38 7.19 2gasA1 PHE 120 HZ 0.01 0.03 -0.36 -0.04 7.32 6.95 2gasA1 PRO 121 HA -0.42 0.06 0.57 -0.51 4.44 4.13 2gasA1 PRO 121 HB2 -0.09 -0.02 -0.02 -0.04 2.28 2.10 2gasA1 PRO 121 HB3 -0.23 0.06 0.01 -0.04 2.02 1.83 2gasA1 PRO 121 HG2 -0.08 -0.08 -0.03 -0.04 2.03 1.80 2gasA1 PRO 121 HG3 0.02 0.07 -0.04 -0.04 2.03 2.04 2gasA1 PRO 121 HD2 -0.14 0.36 0.31 -0.04 3.68 4.16 2gasA1 PRO 121 HD3 -0.53 0.21 -0.07 -0.04 3.65 3.23 2gasA1 SER 122 H 0.06 0.08 0.09 -0.55 8.46 8.14 2gasA1 SER 122 HA 0.32 0.25 0.47 -0.75 4.49 4.78 2gasA1 SER 122 HB2 0.14 0.00 -0.02 -0.04 3.95 4.03 2gasA1 SER 122 HB3 0.10 -0.06 0.18 -0.04 3.93 4.10 2gasA1 GLU 123 H -0.11 0.43 0.22 -0.55 8.60 8.59 2gasA1 GLU 123 HA -0.07 0.10 0.66 -0.75 4.29 4.23 2gasA1 GLU 123 HB2 -0.42 -0.01 0.28 -0.04 2.09 1.90 2gasA1 GLU 123 HB3 -0.23 0.01 0.04 -0.04 1.99 1.77 2gasA1 GLU 123 HG2 -0.16 -0.01 -0.31 -0.04 2.34 1.81 2gasA1 GLU 123 HG3 -0.12 -0.05 0.04 -0.04 2.34 2.16 2gasA1 PHE 124 H -0.53 0.48 0.32 -0.55 8.34 8.05 2gasA1 PHE 124 HA -0.00 0.03 0.44 -0.75 4.62 4.33 2gasA1 PHE 124 HB2 0.18 0.12 -0.06 -0.04 3.15 3.35 2gasA1 PHE 124 HB3 0.39 -0.05 0.19 -0.04 3.06 3.55 2gasA1 PHE 124 HD2 0.13 -0.00 -0.11 -0.04 7.28 7.25 2gasA1 PHE 124 HE2 0.07 0.19 -0.08 -0.04 7.38 7.52 2gasA1 PHE 124 HZ 0.01 0.07 -0.11 -0.04 7.32 7.25 2gasA1 GLY 125 H -0.14 0.19 -0.05 -0.55 8.43 7.88 2gasA1 GLY 125 HA2 -0.10 0.28 0.58 -0.51 4.01 4.26 2gasA1 GLY 125 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 2gasA1 LEU 126 H -0.24 0.11 0.06 -0.55 8.37 7.75 2gasA1 LEU 126 HA -0.65 0.11 0.44 -0.75 4.35 3.49 2gasA1 LEU 126 HB2 -0.01 0.17 0.04 -0.04 1.64 1.79 2gasA1 LEU 126 HB3 -0.13 -0.05 0.03 -0.04 1.64 1.44 2gasA1 LEU 126 HG -0.41 0.08 -0.70 -0.04 1.64 0.58 2gasA1 LEU 126 HD13 -0.36 0.02 -0.09 -0.04 0.93 0.46 2gasA1 LEU 126 HD23 -1.05 -0.03 -0.08 -0.04 0.89 -0.32 2gasA1 ASP 127 H -0.07 0.30 0.09 -0.55 8.40 8.17 2gasA1 ASP 127 HA -0.17 0.09 0.57 -0.75 4.63 4.37 2gasA1 ASP 127 HB2 0.04 0.06 0.07 -0.04 2.71 2.84 2gasA1 ASP 127 HB3 -0.26 0.12 0.18 -0.04 2.70 2.71 2gasA1 VAL 128 H -0.21 0.25 0.05 -0.55 8.24 7.78 2gasA1 VAL 128 HA -0.16 0.06 0.19 -0.75 4.13 3.45 2gasA1 VAL 128 HB -0.03 0.09 0.09 -0.04 2.12 2.22 2gasA1 VAL 128 HG13 -0.27 0.01 -0.00 -0.04 0.97 0.67 2gasA1 VAL 128 HG23 -0.17 -0.00 -0.17 -0.04 0.95 0.57 2gasA1 ASP 129 H -0.10 0.05 -0.59 -0.55 8.40 7.21 2gasA1 ASP 129 HA -0.04 0.18 0.72 -0.75 4.63 4.74 2gasA1 ASP 129 HB2 -0.07 -0.03 -0.03 -0.04 2.71 2.54 2gasA1 ASP 129 HB3 -0.05 0.05 0.08 -0.04 2.70 2.74 2gasA1 ARG 130 H -0.08 0.45 -0.36 -0.55 8.46 7.92 2gasA1 ARG 130 HA -0.12 0.18 0.79 -0.75 4.34 4.43 2gasA1 ARG 130 HB2 -0.36 -0.03 0.15 -0.04 1.90 1.62 2gasA1 ARG 130 HB3 -0.29 0.05 0.10 -0.04 1.80 1.62 2gasA1 ARG 130 HG2 -0.19 0.09 -0.07 -0.04 1.67 1.47 2gasA1 ARG 130 HG3 -0.22 -0.12 -0.37 -0.04 1.67 0.92 2gasA1 ARG 130 HD2 -0.95 -0.07 -0.09 -0.04 3.22 2.07 2gasA1 ARG 130 HD3 -0.81 0.05 -0.07 -0.04 3.22 2.35 2gasA1 HIS 131 H -0.21 0.30 -0.03 -0.55 8.41 7.92 2gasA1 HIS 131 HA -0.00 0.21 0.69 -0.75 4.63 4.78 2gasA1 HIS 131 HB2 0.09 -0.13 0.08 -0.04 3.26 3.27 2gasA1 HIS 131 HB3 -0.09 0.10 -0.31 -0.04 3.20 2.86 2gasA1 HIS 131 HD2 -0.02 0.16 -0.15 -0.04 6.97 6.92 2gasA1 HIS 131 HE1 0.11 0.02 -0.09 -0.04 7.75 7.75 2gasA1 ASP 132 H 0.21 0.12 0.04 -0.55 8.40 8.22 2gasA1 ASP 132 HA 0.01 0.21 0.72 -0.75 4.63 4.83 2gasA1 ASP 132 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 2gasA1 ASP 132 HB3 0.06 -0.00 0.17 -0.04 2.70 2.88 2gasA1 ALA 133 H 0.78 0.07 -0.07 -0.55 8.40 8.63 2gasA1 ALA 133 HA 0.24 0.09 0.48 -0.75 4.34 4.39 2gasA1 ALA 133 HB3 0.14 0.00 0.02 -0.04 1.41 1.54 2gasA1 VAL 134 H 0.09 0.13 0.20 -0.55 8.24 8.11 2gasA1 VAL 134 HA 0.03 0.23 0.86 -0.75 4.13 4.50 2gasA1 VAL 134 HB -0.04 0.02 0.15 -0.04 2.12 2.21 2gasA1 VAL 134 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2gasA1 VAL 134 HG23 -0.11 0.04 -0.01 -0.04 0.95 0.83 2gasA1 GLU 135 H -0.01 0.21 0.14 -0.55 8.60 8.39 2gasA1 GLU 135 HA -0.05 -0.21 0.42 -0.75 4.29 3.69 2gasA1 GLU 135 HB2 -0.01 0.09 0.07 -0.04 2.09 2.20 2gasA1 GLU 135 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 2gasA1 GLU 135 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 2gasA1 GLU 135 HG3 0.00 0.10 0.03 -0.04 2.34 2.43 2gasA1 PRO 136 HA 0.01 0.02 0.36 -0.51 4.44 4.32 2gasA1 PRO 136 HB2 0.18 0.02 0.08 -0.04 2.28 2.53 2gasA1 PRO 136 HB3 0.09 0.10 0.07 -0.04 2.02 2.25 2gasA1 PRO 136 HG2 0.24 -0.02 -0.06 -0.04 2.03 2.16 2gasA1 PRO 136 HG3 0.22 0.00 -0.05 -0.04 2.03 2.16 2gasA1 PRO 136 HD2 -0.02 0.21 0.13 -0.04 3.68 3.96 2gasA1 PRO 136 HD3 0.04 0.21 0.01 -0.04 3.65 3.86 2gasA1 VAL 137 H -0.19 0.36 0.01 -0.55 8.24 7.87 2gasA1 VAL 137 HA -0.26 0.10 0.52 -0.75 4.13 3.74 2gasA1 VAL 137 HB -0.68 0.07 0.07 -0.04 2.12 1.55 2gasA1 VAL 137 HG13 -0.44 0.10 -0.16 -0.04 0.97 0.42 2gasA1 VAL 137 HG23 -1.05 -0.01 0.02 -0.04 0.95 -0.14 2gasA1 ARG 138 H -0.20 0.35 -0.32 -0.55 8.46 7.74 2gasA1 ARG 138 HA -0.28 0.04 0.18 -0.75 4.34 3.53 2gasA1 ARG 138 HB2 -0.01 0.04 -0.60 -0.04 1.90 1.30 2gasA1 ARG 138 HB3 -0.02 -0.09 -0.24 -0.04 1.80 1.42 2gasA1 ARG 138 HG2 0.11 -0.04 -0.29 -0.04 1.67 1.41 2gasA1 ARG 138 HG3 0.29 0.03 -0.12 -0.04 1.67 1.83 2gasA1 ARG 138 HD2 0.07 0.13 -0.03 -0.04 3.22 3.35 2gasA1 ARG 138 HD3 0.05 -0.06 -0.10 -0.04 3.22 3.06 2gasA1 GLN 139 H -0.06 0.13 -0.38 -0.55 8.47 7.62 2gasA1 GLN 139 HA 0.01 0.09 0.35 -0.75 4.36 4.06 2gasA1 GLN 139 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 2gasA1 GLN 139 HB3 0.00 0.10 0.04 -0.04 2.02 2.11 2gasA1 GLN 139 HG2 0.00 0.03 -0.01 -0.04 2.40 2.38 2gasA1 GLN 139 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.17 2gasA1 GLN 139 HE21 0.02 0.06 -0.04 -0.04 6.97 6.96 2gasA1 GLN 139 HE22 0.02 -0.05 0.03 -0.04 7.69 7.65 2gasA1 VAL 140 H -0.07 0.29 -0.26 -0.55 8.24 7.65 2gasA1 VAL 140 HA 0.05 0.04 0.49 -0.75 4.13 3.95 2gasA1 VAL 140 HB -0.04 0.13 0.15 -0.04 2.12 2.32 2gasA1 VAL 140 HG13 0.16 -0.01 -0.03 -0.04 0.97 1.05 2gasA1 VAL 140 HG23 0.16 0.02 0.08 -0.04 0.95 1.16 2gasA1 PHE 141 H -0.16 0.45 -0.10 -0.55 8.34 7.98 2gasA1 PHE 141 HA -0.08 0.03 0.44 -0.75 4.62 4.25 2gasA1 PHE 141 HB2 -0.39 0.14 0.11 -0.04 3.15 2.98 2gasA1 PHE 141 HB3 -0.35 0.03 -0.00 -0.04 3.06 2.70 2gasA1 PHE 141 HD2 -0.53 -0.03 -0.10 -0.04 7.28 6.58 2gasA1 PHE 141 HE2 -0.08 -0.02 -0.04 -0.04 7.38 7.20 2gasA1 PHE 141 HZ -0.06 0.00 -0.02 -0.04 7.32 7.20 2gasA1 GLU 142 H 0.10 0.52 -0.14 -0.55 8.60 8.53 2gasA1 GLU 142 HA 0.11 0.08 0.44 -0.75 4.29 4.16 2gasA1 GLU 142 HB2 0.06 0.05 0.11 -0.04 2.09 2.27 2gasA1 GLU 142 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.98 2gasA1 GLU 142 HG2 0.18 0.10 -0.01 -0.04 2.34 2.57 2gasA1 GLU 142 HG3 0.09 -0.02 -0.04 -0.04 2.34 2.32 2gasA1 GLU 143 H 0.05 0.42 -0.32 -0.55 8.60 8.21 2gasA1 GLU 143 HA 0.02 0.04 0.46 -0.75 4.29 4.06 2gasA1 GLU 143 HB2 0.03 0.04 0.14 -0.04 2.09 2.25 2gasA1 GLU 143 HB3 0.04 0.17 0.21 -0.04 1.99 2.37 2gasA1 GLU 143 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.11 2gasA1 GLU 143 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2gasA1 LYS 144 H 0.05 0.44 -0.18 -0.55 8.42 8.17 2gasA1 LYS 144 HA -0.01 0.02 0.48 -0.75 4.32 4.05 2gasA1 LYS 144 HB2 -0.01 0.13 0.18 -0.04 1.87 2.14 2gasA1 LYS 144 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.66 2gasA1 LYS 144 HG2 0.03 -0.05 0.07 -0.04 1.46 1.47 2gasA1 LYS 144 HG3 0.08 0.14 0.12 -0.04 1.46 1.75 2gasA1 LYS 144 HD2 0.04 -0.08 0.03 -0.04 1.69 1.63 2gasA1 LYS 144 HD3 -0.02 0.04 0.11 -0.04 1.68 1.77 2gasA1 LYS 144 HE2 0.08 0.00 0.10 -0.04 2.99 3.13 2gasA1 LYS 144 HE3 0.12 -0.11 0.02 -0.04 2.99 2.98 2gasA1 ALA 145 H -0.00 0.49 -0.15 -0.55 8.40 8.20 2gasA1 ALA 145 HA -0.13 -0.01 0.37 -0.75 4.34 3.81 2gasA1 ALA 145 HB3 -0.00 0.05 0.04 -0.04 1.41 1.46 2gasA1 SER 146 H -0.01 0.50 -0.29 -0.55 8.46 8.11 2gasA1 SER 146 HA -0.02 0.03 0.41 -0.75 4.49 4.16 2gasA1 SER 146 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 2gasA1 SER 146 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.84 2gasA1 ILE 147 H -0.03 0.38 -0.29 -0.55 8.25 7.76 2gasA1 ILE 147 HA 0.01 0.00 0.44 -0.75 4.18 3.88 2gasA1 ILE 147 HB -0.03 0.17 0.15 -0.04 1.89 2.14 2gasA1 ILE 147 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.41 2gasA1 ILE 147 HG13 0.01 0.17 0.04 -0.04 1.21 1.39 2gasA1 ILE 147 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 2gasA1 ILE 147 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.78 2gasA1 ARG 148 H -0.14 0.41 -0.25 -0.55 8.46 7.93 2gasA1 ARG 148 HA -0.17 0.02 0.37 -0.75 4.34 3.81 2gasA1 ARG 148 HB2 -0.22 0.22 0.15 -0.04 1.90 2.02 2gasA1 ARG 148 HB3 -0.29 -0.01 -0.03 -0.04 1.80 1.43 2gasA1 ARG 148 HG2 -1.22 -0.03 -0.02 -0.04 1.67 0.36 2gasA1 ARG 148 HG3 -0.44 0.15 0.01 -0.04 1.67 1.35 2gasA1 ARG 148 HD2 -0.35 -0.01 -0.06 -0.04 3.22 2.76 2gasA1 ARG 148 HD3 -0.73 0.05 -0.06 -0.04 3.22 2.44 2gasA1 ARG 149 H -0.07 0.44 -0.22 -0.55 8.46 8.07 2gasA1 ARG 149 HA -0.03 0.03 0.37 -0.75 4.34 3.95 2gasA1 ARG 149 HB2 -0.02 0.15 0.14 -0.04 1.90 2.13 2gasA1 ARG 149 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 2gasA1 ARG 149 HG2 -0.04 0.24 0.06 -0.04 1.67 1.89 2gasA1 ARG 149 HG3 -0.02 -0.06 -0.00 -0.04 1.67 1.55 2gasA1 ARG 149 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2gasA1 ARG 149 HD3 -0.02 0.00 0.01 -0.04 3.22 3.18 2gasA1 VAL 150 H -0.01 0.39 -0.24 -0.55 8.24 7.83 2gasA1 VAL 150 HA 0.01 0.03 0.42 -0.75 4.13 3.84 2gasA1 VAL 150 HB 0.03 0.09 0.15 -0.04 2.12 2.35 2gasA1 VAL 150 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.83 2gasA1 VAL 150 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 2gasA1 ILE 151 H 0.02 0.56 -0.08 -0.55 8.25 8.20 2gasA1 ILE 151 HA 0.09 -0.02 0.37 -0.75 4.18 3.86 2gasA1 ILE 151 HB -0.01 0.11 0.17 -0.04 1.89 2.12 2gasA1 ILE 151 HG12 0.33 -0.04 -0.02 -0.04 1.49 1.72 2gasA1 ILE 151 HG13 0.14 0.09 0.07 -0.04 1.21 1.47 2gasA1 ILE 151 HG23 0.12 -0.00 -0.18 -0.04 0.93 0.83 2gasA1 ILE 151 HD13 0.19 -0.04 -0.10 -0.04 0.88 0.88 2gasA1 GLU 152 H -0.05 0.57 -0.14 -0.55 8.60 8.44 2gasA1 GLU 152 HA 0.07 0.08 0.44 -0.75 4.29 4.13 2gasA1 GLU 152 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 2gasA1 GLU 152 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 2gasA1 GLU 152 HG2 -0.16 0.01 -0.00 -0.04 2.34 2.14 2gasA1 GLU 152 HG3 -0.30 0.04 0.04 -0.04 2.34 2.08 2gasA1 ALA 153 H 0.01 0.55 -0.12 -0.55 8.40 8.29 2gasA1 ALA 153 HA 0.02 0.01 0.44 -0.75 4.34 4.05 2gasA1 ALA 153 HB3 0.01 -0.02 0.12 -0.04 1.41 1.49 2gasA1 GLU 154 H 0.03 0.55 -0.18 -0.55 8.60 8.45 2gasA1 GLU 154 HA 0.02 0.03 0.45 -0.75 4.29 4.04 2gasA1 GLU 154 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 2gasA1 GLU 154 HB3 0.02 -0.03 0.05 -0.04 1.99 1.98 2gasA1 GLU 154 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 2gasA1 GLU 154 HG3 0.02 -0.12 -0.06 -0.04 2.34 2.13 2gasA1 GLY 155 H 0.06 0.29 -0.53 -0.55 8.43 7.71 2gasA1 GLY 155 HA2 0.07 0.02 0.24 -0.51 4.01 3.84 2gasA1 GLY 155 HA3 0.04 0.03 0.41 -0.51 4.01 3.98 2gasA1 VAL 156 H 0.10 0.32 -0.10 -0.55 8.24 8.01 2gasA1 VAL 156 HA 0.07 0.19 0.55 -0.75 4.13 4.18 2gasA1 VAL 156 HB 0.17 -0.09 0.05 -0.04 2.12 2.21 2gasA1 VAL 156 HG13 0.13 0.02 -0.18 -0.04 0.97 0.90 2gasA1 VAL 156 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.80 2gasA1 PRO 157 HA -0.07 -0.02 0.45 -0.51 4.44 4.30 2gasA1 PRO 157 HB2 -0.05 0.13 0.02 -0.04 2.28 2.34 2gasA1 PRO 157 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2gasA1 PRO 157 HG2 0.05 -0.23 -0.35 -0.04 2.03 1.46 2gasA1 PRO 157 HG3 0.02 0.22 -0.06 -0.04 2.03 2.16 2gasA1 PRO 157 HD2 0.06 -0.02 0.13 -0.04 3.68 3.81 2gasA1 PRO 157 HD3 0.03 0.26 0.20 -0.04 3.65 4.09 2gasA1 TYR 158 H -0.52 0.09 0.31 -0.55 8.29 7.62 2gasA1 TYR 158 HA -0.16 0.18 1.13 -0.75 4.56 4.95 2gasA1 TYR 158 HB2 -0.32 -0.06 0.08 -0.04 3.06 2.71 2gasA1 TYR 158 HB3 -0.04 0.07 -0.18 -0.04 2.98 2.80 2gasA1 TYR 158 HD2 -0.72 0.19 -0.19 -0.04 7.15 6.40 2gasA1 TYR 158 HE2 -0.31 0.02 -0.18 -0.04 6.85 6.34 2gasA1 THR 159 H -0.38 0.50 0.29 -0.55 8.28 8.14 2gasA1 THR 159 HA -0.45 0.43 0.73 -0.75 4.39 4.35 2gasA1 THR 159 HB -1.74 -0.10 -0.02 -0.04 4.32 2.42 2gasA1 THR 159 HG23 -0.27 -0.03 -0.19 -0.04 1.22 0.69 2gasA1 TYR 160 H -0.26 0.55 0.32 -0.55 8.29 8.35 2gasA1 TYR 160 HA -0.23 0.11 0.87 -0.75 4.56 4.57 2gasA1 TYR 160 HB2 -0.15 -0.05 0.22 -0.04 3.06 3.04 2gasA1 TYR 160 HB3 -0.18 -0.07 0.01 -0.04 2.98 2.69 2gasA1 TYR 160 HD2 -0.12 0.02 -0.11 -0.04 7.15 6.90 2gasA1 TYR 160 HE2 -0.25 0.03 -0.09 -0.04 6.85 6.51 2gasA1 LEU 161 H -0.19 0.20 0.14 -0.55 8.37 7.98 2gasA1 LEU 161 HA -0.10 0.22 0.72 -0.75 4.35 4.43 2gasA1 LEU 161 HB2 0.06 0.13 0.06 -0.04 1.64 1.84 2gasA1 LEU 161 HB3 -0.68 -0.16 0.25 -0.04 1.64 1.01 2gasA1 LEU 161 HG 0.15 0.02 -0.04 -0.04 1.64 1.73 2gasA1 LEU 161 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 2gasA1 LEU 161 HD23 0.16 0.04 -0.15 -0.04 0.89 0.90 2gasA1 CYS 162 H -0.22 0.84 0.29 -0.55 8.50 8.86 2gasA1 CYS 162 HA -0.27 0.04 0.80 -0.75 4.58 4.40 2gasA1 CYS 162 HB2 -0.25 0.02 0.17 -0.04 2.97 2.87 2gasA1 CYS 162 HB3 -0.32 -0.04 -0.09 -0.04 2.97 2.48 2gasA1 CYS 163 H -0.21 0.13 0.03 -0.55 8.50 7.89 2gasA1 CYS 163 HA -0.14 0.09 0.66 -0.75 4.58 4.43 2gasA1 CYS 163 HB2 -0.21 -0.04 -0.04 -0.04 2.97 2.65 2gasA1 CYS 163 HB3 -0.05 -0.01 -0.10 -0.04 2.97 2.78 2gasA1 HIS 164 H -0.48 0.45 -0.34 -0.55 8.41 7.50 2gasA1 HIS 164 HA -0.20 -0.11 -0.06 -0.75 4.63 3.50 2gasA1 HIS 164 HB2 -0.22 0.28 -0.26 -0.04 3.26 3.02 2gasA1 HIS 164 HB3 -0.29 -0.12 0.22 -0.04 3.20 2.98 2gasA1 HIS 164 HD2 -0.05 0.16 -0.17 -0.04 6.97 6.86 2gasA1 HIS 164 HE1 0.19 0.18 0.03 -0.04 7.75 8.10 2gasA1 ALA 165 H -0.30 0.49 0.30 -0.55 8.40 8.34 2gasA1 ALA 165 HA -0.46 0.04 0.70 -0.75 4.34 3.87 2gasA1 ALA 165 HB3 -0.89 0.03 0.09 -0.04 1.41 0.60 2gasA1 PHE 166 H 0.35 0.19 0.24 -0.55 8.34 8.56 2gasA1 PHE 166 HA 0.14 0.34 0.55 -0.75 4.62 4.90 2gasA1 PHE 166 HB2 0.58 -0.03 0.17 -0.04 3.15 3.84 2gasA1 PHE 166 HB3 0.30 -0.17 0.04 -0.04 3.06 3.18 2gasA1 PHE 166 HD2 0.20 -0.06 0.00 -0.04 7.28 7.38 2gasA1 PHE 166 HE2 0.15 0.11 0.06 -0.04 7.38 7.66 2gasA1 PHE 166 HZ 0.18 -0.02 0.02 -0.04 7.32 7.46 2gasA1 THR 167 H 0.15 0.52 0.27 -0.55 8.28 8.67 2gasA1 THR 167 HA -0.01 0.01 0.42 -0.75 4.39 4.06 2gasA1 THR 167 HB -1.72 0.11 -0.05 -0.04 4.32 2.62 2gasA1 THR 167 HG23 -0.16 0.03 -0.18 -0.04 1.22 0.87 2gasA1 GLY 168 H 0.03 0.03 -0.05 -0.55 8.43 7.90 2gasA1 GLY 168 HA2 0.10 0.17 0.36 -0.51 4.01 4.13 2gasA1 GLY 168 HA3 -0.12 0.02 0.30 -0.51 4.01 3.71 2gasA1 TYR 169 H 0.29 0.10 -0.61 -0.55 8.29 7.53 2gasA1 TYR 169 HA 0.05 0.27 0.95 -0.75 4.56 5.08 2gasA1 TYR 169 HB2 0.39 -0.04 0.09 -0.04 3.06 3.45 2gasA1 TYR 169 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.94 2gasA1 TYR 169 HD2 0.05 -0.00 0.01 -0.04 7.15 7.17 2gasA1 TYR 169 HE2 -0.21 -0.01 -0.03 -0.04 6.85 6.57 2gasA1 PHE 170 H 0.54 0.47 0.12 -0.55 8.34 8.92 2gasA1 PHE 170 HA 0.20 0.23 0.90 -0.75 4.62 5.20 2gasA1 PHE 170 HB2 0.31 0.03 0.03 -0.04 3.15 3.48 2gasA1 PHE 170 HB3 0.30 0.02 -0.10 -0.04 3.06 3.24 2gasA1 PHE 170 HD2 0.26 0.03 -0.00 -0.04 7.28 7.52 2gasA1 PHE 170 HE2 0.22 0.01 -0.05 -0.04 7.38 7.52 2gasA1 PHE 170 HZ 0.12 -0.01 -0.06 -0.04 7.32 7.34 2gasA1 LEU 171 H 0.26 0.13 0.16 -0.55 8.37 8.37 2gasA1 LEU 171 HA -0.09 0.07 0.44 -0.75 4.35 4.01 2gasA1 LEU 171 HB2 -0.18 -0.05 0.09 -0.04 1.64 1.46 2gasA1 LEU 171 HB3 -0.17 0.03 0.11 -0.04 1.64 1.57 2gasA1 LEU 171 HG -0.03 0.09 -0.10 -0.04 1.64 1.57 2gasA1 LEU 171 HD13 -0.52 0.00 0.00 -0.04 0.93 0.37 2gasA1 LEU 171 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 2gasA1 ARG 172 H 0.05 0.39 -0.17 -0.55 8.46 8.18 2gasA1 ARG 172 HA -0.13 0.02 0.26 -0.75 4.34 3.74 2gasA1 ARG 172 HB2 0.18 -0.11 0.05 -0.04 1.90 1.98 2gasA1 ARG 172 HB3 -0.02 0.03 -0.12 -0.04 1.80 1.65 2gasA1 ARG 172 HG2 -0.27 0.43 -0.03 -0.04 1.67 1.76 2gasA1 ARG 172 HG3 -0.44 -0.10 0.08 -0.04 1.67 1.17 2gasA1 ARG 172 HD2 0.21 -0.15 0.04 -0.04 3.22 3.28 2gasA1 ARG 172 HD3 0.02 0.03 0.05 -0.04 3.22 3.28 2gasA1 ASN 173 H -0.09 0.08 -0.54 -0.55 8.53 7.43 2gasA1 ASN 173 HA -0.28 0.29 0.37 -0.75 4.76 4.39 2gasA1 ASN 173 HB2 -0.11 -0.01 -0.15 -0.04 2.88 2.56 2gasA1 ASN 173 HB3 -0.11 0.04 -0.57 -0.04 2.79 2.11 2gasA1 ASN 173 HD21 0.05 -0.16 0.02 -0.04 7.03 6.90 2gasA1 ASN 173 HD22 -0.01 0.56 0.18 -0.04 7.74 8.43 2gasA1 LEU 174 H -0.21 0.46 -0.38 -0.55 8.37 7.69 2gasA1 LEU 174 HA -0.16 -0.03 0.28 -0.75 4.35 3.68 2gasA1 LEU 174 HB2 -0.23 0.11 -0.33 -0.04 1.64 1.15 2gasA1 LEU 174 HB3 -0.15 -0.05 0.19 -0.04 1.64 1.60 2gasA1 LEU 174 HG -0.19 -0.09 -0.05 -0.04 1.64 1.27 2gasA1 LEU 174 HD13 -0.49 0.05 -0.04 -0.04 0.93 0.40 2gasA1 LEU 174 HD23 -0.26 0.00 -0.07 -0.04 0.89 0.52 2gasA1 ALA 175 H -0.10 0.37 -0.23 -0.55 8.40 7.89 2gasA1 ALA 175 HA -0.43 -0.01 0.24 -0.75 4.34 3.39 2gasA1 ALA 175 HB3 -0.37 -0.00 0.00 -0.04 1.41 1.00 2gasA1 GLN 176 H -0.14 0.40 -0.34 -0.55 8.47 7.84 2gasA1 GLN 176 HA -0.10 0.07 0.87 -0.75 4.36 4.44 2gasA1 GLN 176 HB2 -0.08 0.07 0.05 -0.04 2.15 2.15 2gasA1 GLN 176 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 2gasA1 GLN 176 HG2 -0.13 0.22 -0.05 -0.04 2.40 2.40 2gasA1 GLN 176 HG3 -0.08 -0.04 0.06 -0.04 2.39 2.29 2gasA1 GLN 176 HE21 -0.09 0.44 0.20 -0.04 6.97 7.48 2gasA1 GLN 176 HE22 -0.13 0.38 -0.06 -0.04 7.69 7.84 2gasA1 LEU 177 H 0.03 0.09 0.13 -0.55 8.37 8.08 2gasA1 LEU 177 HA 0.12 0.02 0.46 -0.75 4.35 4.19 2gasA1 LEU 177 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 2gasA1 LEU 177 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 2gasA1 LEU 177 HG 0.15 0.04 0.04 -0.04 1.64 1.83 2gasA1 LEU 177 HD13 0.08 -0.00 0.00 -0.04 0.93 0.97 2gasA1 LEU 177 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 2gasA1 ASP 178 H 0.05 0.06 0.16 -0.55 8.40 8.12 2gasA1 ASP 178 HA 0.03 -0.03 0.33 -0.75 4.63 4.20 2gasA1 ASP 178 HB2 0.03 0.15 -0.08 -0.04 2.71 2.77 2gasA1 ASP 178 HB3 0.03 -0.00 0.19 -0.04 2.70 2.87 2gasA1 ALA 179 H 0.01 0.26 -0.11 -0.55 8.40 8.02 2gasA1 ALA 179 HA -0.01 0.03 0.65 -0.75 4.34 4.26 2gasA1 ALA 179 HB3 -0.04 0.09 -0.12 -0.04 1.41 1.29 2gasA1 THR 180 H -0.03 0.07 0.14 -0.55 8.28 7.92 2gasA1 THR 180 HA -0.03 0.17 0.86 -0.75 4.39 4.64 2gasA1 THR 180 HB 0.00 0.00 0.02 -0.04 4.32 4.31 2gasA1 THR 180 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 2gasA1 ASP 181 H -0.08 -0.05 0.10 -0.55 8.40 7.83 2gasA1 ASP 181 HA -0.41 0.29 0.87 -0.75 4.63 4.63 2gasA1 ASP 181 HB2 -0.04 -0.11 0.05 -0.04 2.71 2.57 2gasA1 ASP 181 HB3 -0.11 0.18 0.09 -0.04 2.70 2.82 2gasA1 PRO 182 HA -0.46 0.03 0.34 -0.51 4.44 3.84 2gasA1 PRO 182 HB2 -1.22 0.02 -0.02 -0.04 2.28 1.02 2gasA1 PRO 182 HB3 -1.62 -0.02 -0.00 -0.04 2.02 0.34 2gasA1 PRO 182 HG2 -1.22 -0.05 0.07 -0.04 2.03 0.79 2gasA1 PRO 182 HG3 -0.94 0.14 0.09 -0.04 2.03 1.27 2gasA1 PRO 182 HD2 -0.52 0.06 0.20 -0.04 3.68 3.38 2gasA1 PRO 182 HD3 -1.29 0.11 0.32 -0.04 3.65 2.74 2gasA1 PRO 183 HA 0.03 -0.01 0.49 -0.51 4.44 4.44 2gasA1 PRO 183 HB2 0.03 -0.02 0.03 -0.04 2.28 2.29 2gasA1 PRO 183 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 2gasA1 PRO 183 HG2 0.02 -0.02 -0.03 -0.04 2.03 1.96 2gasA1 PRO 183 HG3 -0.06 0.03 0.04 -0.04 2.03 1.99 2gasA1 PRO 183 HD2 -0.33 0.03 0.04 -0.04 3.68 3.38 2gasA1 PRO 183 HD3 -0.17 0.24 0.06 -0.04 3.65 3.74 2gasA1 ARG 184 H 0.11 0.05 0.18 -0.55 8.46 8.25 2gasA1 ARG 184 HA 0.32 0.28 0.83 -0.75 4.34 5.01 2gasA1 ARG 184 HB2 0.10 -0.07 0.03 -0.04 1.90 1.92 2gasA1 ARG 184 HB3 0.08 0.04 0.09 -0.04 1.80 1.97 2gasA1 ARG 184 HG2 0.41 0.08 -0.16 -0.04 1.67 1.96 2gasA1 ARG 184 HG3 0.26 0.08 -0.16 -0.04 1.67 1.81 2gasA1 ARG 184 HD2 0.18 0.03 -0.01 -0.04 3.22 3.38 2gasA1 ARG 184 HD3 0.10 -0.09 -0.00 -0.04 3.22 3.19 2gasA1 ASP 185 H 0.07 -0.07 0.02 -0.55 8.40 7.88 2gasA1 ASP 185 HA 0.04 0.32 1.02 -0.75 4.63 5.25 2gasA1 ASP 185 HB2 0.03 0.01 -0.12 -0.04 2.71 2.59 2gasA1 ASP 185 HB3 0.03 -0.04 0.08 -0.04 2.70 2.72 2gasA1 LYS 186 H 0.03 0.10 0.17 -0.55 8.42 8.17 2gasA1 LYS 186 HA 0.01 0.23 0.99 -0.75 4.32 4.79 2gasA1 LYS 186 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.81 2gasA1 LYS 186 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 2gasA1 LYS 186 HG2 0.01 0.08 -0.13 -0.04 1.46 1.37 2gasA1 LYS 186 HG3 0.02 -0.16 -0.46 -0.04 1.46 0.81 2gasA1 LYS 186 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2gasA1 LYS 186 HD3 0.01 0.01 -0.07 -0.04 1.68 1.58 2gasA1 LYS 186 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2gasA1 LYS 186 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2gasA1 VAL 187 H -0.02 0.72 0.26 -0.55 8.24 8.65 2gasA1 VAL 187 HA -0.04 0.14 0.85 -0.75 4.13 4.33 2gasA1 VAL 187 HB -0.01 0.04 -0.24 -0.04 2.12 1.87 2gasA1 VAL 187 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2gasA1 VAL 187 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 2gasA1 VAL 188 H -0.06 0.24 0.17 -0.55 8.24 8.04 2gasA1 VAL 188 HA -0.10 0.20 1.03 -0.75 4.13 4.50 2gasA1 VAL 188 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 2gasA1 VAL 188 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 2gasA1 VAL 188 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 2gasA1 ILE 189 H -0.20 0.84 0.40 -0.55 8.25 8.73 2gasA1 ILE 189 HA -0.09 0.18 0.94 -0.75 4.18 4.46 2gasA1 ILE 189 HB -0.49 -0.01 0.02 -0.04 1.89 1.37 2gasA1 ILE 189 HG12 -0.21 -0.03 -0.17 -0.04 1.49 1.04 2gasA1 ILE 189 HG13 -0.17 0.08 -0.32 -0.04 1.21 0.76 2gasA1 ILE 189 HG23 0.07 0.02 -0.27 -0.04 0.93 0.70 2gasA1 ILE 189 HD13 -0.66 0.01 -0.20 -0.04 0.88 -0.01 2gasA1 LEU 190 H 0.00 0.18 0.14 -0.55 8.37 8.15 2gasA1 LEU 190 HA 0.06 0.08 0.74 -0.75 4.35 4.48 2gasA1 LEU 190 HB2 0.06 -0.03 0.08 -0.04 1.64 1.72 2gasA1 LEU 190 HB3 0.10 -0.04 0.01 -0.04 1.64 1.66 2gasA1 LEU 190 HG 0.02 0.10 0.04 -0.04 1.64 1.76 2gasA1 LEU 190 HD13 0.17 0.00 -0.08 -0.04 0.93 0.98 2gasA1 LEU 190 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 2gasA1 GLY 191 H 0.09 0.70 0.31 -0.55 8.43 8.98 2gasA1 GLY 191 HA2 0.08 -0.06 0.36 -0.51 4.01 3.88 2gasA1 GLY 191 HA3 0.07 0.06 0.54 -0.51 4.01 4.16 2gasA1 ASP 192 H 0.05 0.13 0.16 -0.55 8.40 8.19 2gasA1 ASP 192 HA 0.07 0.19 0.47 -0.75 4.63 4.62 2gasA1 ASP 192 HB2 -0.08 0.07 0.11 -0.04 2.71 2.78 2gasA1 ASP 192 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.72 2gasA1 GLY 193 H 0.10 0.20 -0.23 -0.55 8.43 7.95 2gasA1 GLY 193 HA2 0.08 0.07 0.32 -0.51 4.01 3.97 2gasA1 GLY 193 HA3 0.19 0.17 0.46 -0.51 4.01 4.32 2gasA1 ASN 194 H 0.03 0.08 -0.23 -0.55 8.53 7.86 2gasA1 ASN 194 HA 0.00 0.14 0.89 -0.75 4.76 5.04 2gasA1 ASN 194 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.87 2gasA1 ASN 194 HB3 -0.01 0.04 0.17 -0.04 2.79 2.95 2gasA1 ASN 194 HD21 -0.04 0.06 -0.06 -0.04 7.03 6.95 2gasA1 ASN 194 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.56 2gasA1 VAL 195 H -0.01 0.07 -0.21 -0.55 8.24 7.54 2gasA1 VAL 195 HA -0.06 0.18 0.87 -0.75 4.13 4.37 2gasA1 VAL 195 HB -0.03 0.17 0.16 -0.04 2.12 2.38 2gasA1 VAL 195 HG13 -0.06 0.03 -0.26 -0.04 0.97 0.64 2gasA1 VAL 195 HG23 -0.02 -0.03 -0.02 -0.04 0.95 0.84 2gasA1 LYS 196 H -0.16 0.16 0.05 -0.55 8.42 7.92 2gasA1 LYS 196 HA -0.28 -0.02 0.02 -0.75 4.32 3.29 2gasA1 LYS 196 HB2 -0.44 -0.01 -0.01 -0.04 1.87 1.37 2gasA1 LYS 196 HB3 -1.42 0.07 -0.22 -0.04 1.79 0.18 2gasA1 LYS 196 HG2 -0.21 -0.03 -0.07 -0.04 1.46 1.11 2gasA1 LYS 196 HG3 -0.28 0.04 -0.07 -0.04 1.46 1.11 2gasA1 LYS 196 HD2 -0.75 0.09 -0.38 -0.04 1.69 0.60 2gasA1 LYS 196 HD3 -0.28 -0.20 -0.30 -0.04 1.68 0.86 2gasA1 LYS 196 HE2 -0.06 -0.05 -0.05 -0.04 2.99 2.78 2gasA1 LYS 196 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 2gasA1 GLY 197 H -0.26 0.49 0.17 -0.55 8.43 8.28 2gasA1 GLY 197 HA2 -0.31 0.09 0.82 -0.51 4.01 4.10 2gasA1 GLY 197 HA3 -0.29 0.03 0.33 -0.51 4.01 3.57 2gasA1 ALA 198 H -0.49 0.12 0.17 -0.55 8.40 7.65 2gasA1 ALA 198 HA -0.09 0.27 1.02 -0.75 4.34 4.79 2gasA1 ALA 198 HB3 -0.16 0.00 0.07 -0.04 1.41 1.28 2gasA1 TYR 199 H 0.07 0.47 0.25 -0.55 8.29 8.54 2gasA1 TYR 199 HA -0.08 0.43 1.11 -0.75 4.56 5.27 2gasA1 TYR 199 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 2gasA1 TYR 199 HB3 -0.04 -0.11 0.01 -0.04 2.98 2.81 2gasA1 TYR 199 HD2 -0.02 0.11 -0.06 -0.04 7.15 7.14 2gasA1 TYR 199 HE2 -0.00 0.05 -0.15 -0.04 6.85 6.71 2gasA1 VAL 200 H 0.07 0.49 0.29 -0.55 8.24 8.54 2gasA1 VAL 200 HA 0.09 0.11 0.68 -0.75 4.13 4.26 2gasA1 VAL 200 HB -0.04 0.09 -0.27 -0.04 2.12 1.86 2gasA1 VAL 200 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.63 2gasA1 VAL 200 HG23 0.14 0.03 -0.10 -0.04 0.95 0.98 2gasA1 THR 201 H 0.14 0.20 0.17 -0.55 8.28 8.23 2gasA1 THR 201 HA 0.07 -0.02 0.66 -0.75 4.39 4.35 2gasA1 THR 201 HB 0.10 0.01 0.19 -0.04 4.32 4.57 2gasA1 THR 201 HG23 0.14 0.07 0.05 -0.04 1.22 1.44 2gasA1 GLU 202 H 0.08 0.16 0.24 -0.55 8.60 8.53 2gasA1 GLU 202 HA 0.35 0.13 0.44 -0.75 4.29 4.45 2gasA1 GLU 202 HB2 -0.27 0.01 0.17 -0.04 2.09 1.96 2gasA1 GLU 202 HB3 -0.05 0.15 0.08 -0.04 1.99 2.13 2gasA1 GLU 202 HG2 -0.09 0.12 0.02 -0.04 2.34 2.34 2gasA1 GLU 202 HG3 -0.26 0.02 0.05 -0.04 2.34 2.11 2gasA1 ALA 203 H -0.20 0.07 -0.07 -0.55 8.40 7.65 2gasA1 ALA 203 HA -0.07 0.14 0.41 -0.75 4.34 4.06 2gasA1 ALA 203 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 2gasA1 ASP 204 H 0.11 -0.01 -0.30 -0.55 8.40 7.65 2gasA1 ASP 204 HA 0.09 0.13 0.40 -0.75 4.63 4.50 2gasA1 ASP 204 HB2 0.22 -0.03 0.10 -0.04 2.71 2.96 2gasA1 ASP 204 HB3 0.37 0.07 -0.02 -0.04 2.70 3.07 2gasA1 VAL 205 H 0.22 0.39 -0.28 -0.55 8.24 8.02 2gasA1 VAL 205 HA 0.30 0.02 0.36 -0.75 4.13 4.06 2gasA1 VAL 205 HB 0.40 0.12 0.11 -0.04 2.12 2.71 2gasA1 VAL 205 HG13 0.42 -0.01 -0.13 -0.04 0.97 1.21 2gasA1 VAL 205 HG23 0.10 0.03 -0.11 -0.04 0.95 0.93 2gasA1 GLY 206 H 0.18 0.39 -0.34 -0.55 8.43 8.12 2gasA1 GLY 206 HA2 0.12 -0.03 0.24 -0.51 4.01 3.83 2gasA1 GLY 206 HA3 0.16 0.18 0.04 -0.51 4.01 3.88 2gasA1 THR 207 H 0.08 0.33 -0.14 -0.55 8.28 8.01 2gasA1 THR 207 HA -0.03 0.08 0.37 -0.75 4.39 4.06 2gasA1 THR 207 HB -0.20 0.02 0.12 -0.04 4.32 4.22 2gasA1 THR 207 HG23 -0.24 0.01 -0.12 -0.04 1.22 0.83 2gasA1 PHE 208 H 0.11 0.59 -0.13 -0.55 8.34 8.37 2gasA1 PHE 208 HA -0.07 0.06 0.39 -0.75 4.62 4.25 2gasA1 PHE 208 HB2 0.07 0.05 0.04 -0.04 3.15 3.26 2gasA1 PHE 208 HB3 0.07 -0.05 -0.10 -0.04 3.06 2.94 2gasA1 PHE 208 HD2 0.11 0.05 -0.11 -0.04 7.28 7.28 2gasA1 PHE 208 HE2 0.15 0.04 -0.09 -0.04 7.38 7.43 2gasA1 PHE 208 HZ 0.13 0.07 -0.10 -0.04 7.32 7.39 2gasA1 THR 209 H 0.17 0.56 -0.30 -0.55 8.28 8.16 2gasA1 THR 209 HA 0.14 -0.01 0.38 -0.75 4.39 4.14 2gasA1 THR 209 HB 0.06 0.13 0.11 -0.04 4.32 4.58 2gasA1 THR 209 HG23 -0.21 -0.02 -0.13 -0.04 1.22 0.82 2gasA1 ILE 210 H -0.02 0.50 -0.19 -0.55 8.25 8.00 2gasA1 ILE 210 HA -0.09 0.04 0.39 -0.75 4.18 3.77 2gasA1 ILE 210 HB -0.04 0.09 0.02 -0.04 1.89 1.93 2gasA1 ILE 210 HG12 -0.02 -0.04 -0.38 -0.04 1.49 1.00 2gasA1 ILE 210 HG13 -0.06 -0.02 -0.09 -0.04 1.21 1.00 2gasA1 ILE 210 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.72 2gasA1 ILE 210 HD13 -0.04 0.07 0.02 -0.04 0.88 0.90 2gasA1 ARG 211 H -0.11 0.43 -0.19 -0.55 8.46 8.04 2gasA1 ARG 211 HA -0.16 0.07 0.33 -0.75 4.34 3.83 2gasA1 ARG 211 HB2 -0.36 0.00 0.13 -0.04 1.90 1.62 2gasA1 ARG 211 HB3 -0.98 -0.03 -0.09 -0.04 1.80 0.66 2gasA1 ARG 211 HG2 -0.21 0.12 -0.00 -0.04 1.67 1.53 2gasA1 ARG 211 HG3 -0.32 -0.10 -0.07 -0.04 1.67 1.14 2gasA1 ARG 211 HD2 -0.19 0.04 0.00 -0.04 3.22 3.03 2gasA1 ARG 211 HD3 -0.11 0.03 -0.04 -0.04 3.22 3.05 2gasA1 ALA 212 H -0.04 0.48 -0.34 -0.55 8.40 7.95 2gasA1 ALA 212 HA 0.15 -0.00 0.34 -0.75 4.34 4.07 2gasA1 ALA 212 HB3 0.27 0.01 0.01 -0.04 1.41 1.65 2gasA1 ALA 213 H 0.09 0.39 -0.26 -0.55 8.40 8.08 2gasA1 ALA 213 HA 0.41 -0.00 0.24 -0.75 4.34 4.23 2gasA1 ALA 213 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 2gasA1 ASN 214 H 0.03 0.47 -0.34 -0.55 8.53 8.14 2gasA1 ASN 214 HA 0.05 0.07 0.51 -0.75 4.76 4.63 2gasA1 ASN 214 HB2 -0.00 0.06 0.04 -0.04 2.88 2.94 2gasA1 ASN 214 HB3 0.02 -0.05 0.11 -0.04 2.79 2.83 2gasA1 ASN 214 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.87 2gasA1 ASN 214 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.57 2gasA1 ASP 215 H 0.08 0.37 -0.61 -0.55 8.40 7.69 2gasA1 ASP 215 HA 0.08 0.15 0.82 -0.75 4.63 4.92 2gasA1 ASP 215 HB2 0.19 0.10 0.00 -0.04 2.71 2.96 2gasA1 ASP 215 HB3 0.18 0.06 0.17 -0.04 2.70 3.07 2gasA1 PRO 216 HA 0.01 0.14 0.36 -0.51 4.44 4.43 2gasA1 PRO 216 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 2gasA1 PRO 216 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2gasA1 PRO 216 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 2gasA1 PRO 216 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2gasA1 PRO 216 HD2 0.05 0.05 0.27 -0.04 3.68 4.02 2gasA1 PRO 216 HD3 0.04 0.28 0.19 -0.04 3.65 4.12 2gasA1 ASN 217 H 0.04 0.07 -0.43 -0.55 8.53 7.67 2gasA1 ASN 217 HA -0.02 0.11 0.40 -0.75 4.76 4.50 2gasA1 ASN 217 HB2 0.03 -0.01 -0.04 -0.04 2.88 2.82 2gasA1 ASN 217 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 2gasA1 ASN 217 HD21 0.01 -0.01 0.00 -0.04 7.03 7.00 2gasA1 ASN 217 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2gasA1 THR 218 H 0.01 0.54 -0.41 -0.55 8.28 7.88 2gasA1 THR 218 HA -0.05 0.09 0.53 -0.75 4.39 4.20 2gasA1 THR 218 HB -0.07 -0.14 0.04 -0.04 4.32 4.12 2gasA1 THR 218 HG23 0.14 -0.06 -0.08 -0.04 1.22 1.17 2gasA1 LEU 219 H -0.09 0.28 -0.43 -0.55 8.37 7.58 2gasA1 LEU 219 HA -0.22 0.01 0.41 -0.75 4.35 3.80 2gasA1 LEU 219 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 2gasA1 LEU 219 HB3 -0.11 -0.01 0.11 -0.04 1.64 1.59 2gasA1 LEU 219 HG -0.20 0.00 -0.32 -0.04 1.64 1.08 2gasA1 LEU 219 HD13 -0.14 -0.01 0.07 -0.04 0.93 0.81 2gasA1 LEU 219 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 2gasA1 ASN 220 H -0.59 0.29 0.42 -0.55 8.53 8.10 2gasA1 ASN 220 HA -2.22 -0.10 0.41 -0.75 4.76 2.09 2gasA1 ASN 220 HB2 -0.33 0.17 -0.11 -0.04 2.88 2.56 2gasA1 ASN 220 HB3 -0.45 -0.06 0.24 -0.04 2.79 2.48 2gasA1 ASN 220 HD21 -0.08 0.04 -0.05 -0.04 7.03 6.90 2gasA1 ASN 220 HD22 -0.11 -0.01 -0.01 -0.04 7.74 7.58 2gasA1 LYS 221 H -0.45 0.49 -0.03 -0.55 8.42 7.88 2gasA1 LYS 221 HA -0.10 0.26 0.86 -0.75 4.32 4.58 2gasA1 LYS 221 HB2 -0.14 -0.00 -0.19 -0.04 1.87 1.50 2gasA1 LYS 221 HB3 -0.07 -0.12 -0.23 -0.04 1.79 1.34 2gasA1 LYS 221 HG2 -0.15 0.27 -0.62 -0.04 1.46 0.92 2gasA1 LYS 221 HG3 -0.09 0.15 -0.20 -0.04 1.46 1.27 2gasA1 LYS 221 HD2 -0.03 -0.17 -0.60 -0.04 1.69 0.86 2gasA1 LYS 221 HD3 -0.04 0.02 -0.31 -0.04 1.68 1.30 2gasA1 LYS 221 HE2 -0.04 -0.04 -0.11 -0.04 2.99 2.76 2gasA1 LYS 221 HE3 -0.03 0.11 -0.21 -0.04 2.99 2.82 2gasA1 ALA 222 H 0.00 0.68 0.40 -0.55 8.40 8.94 2gasA1 ALA 222 HA -0.08 0.01 0.96 -0.75 4.34 4.48 2gasA1 ALA 222 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 2gasA1 VAL 223 H -0.18 0.62 0.30 -0.55 8.24 8.44 2gasA1 VAL 223 HA -0.06 0.20 0.93 -0.75 4.13 4.45 2gasA1 VAL 223 HB -0.00 -0.08 0.07 -0.04 2.12 2.07 2gasA1 VAL 223 HG13 0.12 -0.02 -0.23 -0.04 0.97 0.80 2gasA1 VAL 223 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 2gasA1 HIS 224 H 0.06 0.69 0.38 -0.55 8.41 9.00 2gasA1 HIS 224 HA -0.01 0.30 0.99 -0.75 4.63 5.16 2gasA1 HIS 224 HB2 -0.00 -0.08 0.14 -0.04 3.26 3.28 2gasA1 HIS 224 HB3 0.11 0.04 -0.04 -0.04 3.20 3.27 2gasA1 HIS 224 HD2 0.04 0.11 -0.00 -0.04 6.97 7.08 2gasA1 HIS 224 HE1 -0.03 -0.05 -0.09 -0.04 7.75 7.55 2gasA1 ILE 225 H 0.00 0.69 0.22 -0.55 8.25 8.62 2gasA1 ILE 225 HA -0.23 0.03 0.84 -0.75 4.18 4.06 2gasA1 ILE 225 HB -0.13 0.05 0.15 -0.04 1.89 1.92 2gasA1 ILE 225 HG12 -0.11 0.08 -0.29 -0.04 1.49 1.13 2gasA1 ILE 225 HG13 -0.11 -0.03 -0.15 -0.04 1.21 0.87 2gasA1 ILE 225 HG23 -0.40 -0.02 -0.18 -0.04 0.93 0.29 2gasA1 ILE 225 HD13 -0.42 0.01 -0.25 -0.04 0.88 0.18 2gasA1 ARG 226 H -0.19 0.18 -0.10 -0.55 8.46 7.80 2gasA1 ARG 226 HA -0.14 0.14 0.62 -0.75 4.34 4.21 2gasA1 ARG 226 HB2 -0.28 -0.05 0.05 -0.04 1.90 1.58 2gasA1 ARG 226 HB3 -0.49 0.03 0.01 -0.04 1.80 1.32 2gasA1 ARG 226 HG2 -0.37 0.12 -0.02 -0.04 1.67 1.36 2gasA1 ARG 226 HG3 -0.22 0.02 -0.03 -0.04 1.67 1.41 2gasA1 ARG 226 HD2 -0.31 0.08 -0.10 -0.04 3.22 2.85 2gasA1 ARG 226 HD3 -0.01 -0.15 -0.48 -0.04 3.22 2.54 2gasA1 LEU 227 H -0.20 0.20 -0.13 -0.55 8.37 7.70 2gasA1 LEU 227 HA -0.29 0.18 0.60 -0.75 4.35 4.09 2gasA1 LEU 227 HB2 -0.44 -0.01 0.09 -0.04 1.64 1.24 2gasA1 LEU 227 HB3 -1.42 0.04 0.01 -0.04 1.64 0.22 2gasA1 LEU 227 HG -0.37 -0.07 -0.13 -0.04 1.64 1.03 2gasA1 LEU 227 HD13 -0.37 0.03 -0.02 -0.04 0.93 0.53 2gasA1 LEU 227 HD23 -0.52 0.03 -0.11 -0.04 0.89 0.25 2gasA1 PRO 228 HA 0.01 0.11 0.39 -0.51 4.44 4.44 2gasA1 PRO 228 HB2 0.15 -0.04 0.14 -0.04 2.28 2.49 2gasA1 PRO 228 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 2gasA1 PRO 228 HG2 0.04 0.10 0.11 -0.04 2.03 2.25 2gasA1 PRO 228 HG3 -0.05 0.07 0.13 -0.04 2.03 2.14 2gasA1 PRO 228 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 2gasA1 PRO 228 HD3 -0.11 0.21 0.34 -0.04 3.65 4.05 2gasA1 LYS 229 H 0.32 0.13 -0.09 -0.55 8.42 8.23 2gasA1 LYS 229 HA 0.14 0.19 0.52 -0.75 4.32 4.41 2gasA1 LYS 229 HB2 0.35 -0.01 0.05 -0.04 1.87 2.21 2gasA1 LYS 229 HB3 0.16 -0.07 0.13 -0.04 1.79 1.98 2gasA1 LYS 229 HG2 0.10 0.06 0.03 -0.04 1.46 1.61 2gasA1 LYS 229 HG3 0.15 -0.01 0.02 -0.04 1.46 1.59 2gasA1 LYS 229 HD2 0.05 -0.05 0.03 -0.04 1.69 1.68 2gasA1 LYS 229 HD3 0.04 0.06 0.02 -0.04 1.68 1.75 2gasA1 LYS 229 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2gasA1 LYS 229 HE3 -0.10 -0.06 -0.01 -0.04 2.99 2.78 2gasA1 ASN 230 H 0.13 0.47 -0.42 -0.55 8.53 8.16 2gasA1 ASN 230 HA 0.17 0.09 0.87 -0.75 4.76 5.13 2gasA1 ASN 230 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 2gasA1 ASN 230 HB3 0.17 -0.06 0.30 -0.04 2.79 3.16 2gasA1 ASN 230 HD21 0.32 0.35 0.09 -0.04 7.03 7.74 2gasA1 ASN 230 HD22 0.12 0.28 0.11 -0.04 7.74 8.20 2gasA1 TYR 231 H 0.19 0.38 -0.20 -0.55 8.29 8.12 2gasA1 TYR 231 HA -0.04 0.21 0.78 -0.75 4.56 4.75 2gasA1 TYR 231 HB2 -0.07 -0.01 -0.14 -0.04 3.06 2.81 2gasA1 TYR 231 HB3 -0.03 0.07 0.20 -0.04 2.98 3.19 2gasA1 TYR 231 HD2 -0.11 -0.03 -0.09 -0.04 7.15 6.88 2gasA1 TYR 231 HE2 -0.19 0.05 -0.15 -0.04 6.85 6.52 2gasA1 LEU 232 H 0.01 0.55 0.22 -0.55 8.37 8.60 2gasA1 LEU 232 HA -0.04 0.16 0.93 -0.75 4.35 4.64 2gasA1 LEU 232 HB2 0.11 -0.02 -0.11 -0.04 1.64 1.58 2gasA1 LEU 232 HB3 0.04 -0.04 -0.09 -0.04 1.64 1.51 2gasA1 LEU 232 HG 0.11 -0.13 -0.85 -0.04 1.64 0.73 2gasA1 LEU 232 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 2gasA1 LEU 232 HD23 0.06 0.05 -0.12 -0.04 0.89 0.85 2gasA1 THR 233 H -0.03 0.12 0.10 -0.55 8.28 7.92 2gasA1 THR 233 HA -0.06 0.43 0.36 -0.75 4.39 4.37 2gasA1 THR 233 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 2gasA1 THR 233 HG23 -0.06 0.02 -0.28 -0.04 1.22 0.86 2gasA1 GLN 234 H 0.02 0.22 0.15 -0.55 8.47 8.32 2gasA1 GLN 234 HA 0.03 0.08 0.40 -0.75 4.36 4.11 2gasA1 GLN 234 HB2 0.03 0.06 0.17 -0.04 2.15 2.36 2gasA1 GLN 234 HB3 0.04 -0.05 0.17 -0.04 2.02 2.14 2gasA1 GLN 234 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 2gasA1 GLN 234 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.22 2gasA1 GLN 234 HE21 -0.08 0.16 -0.11 -0.04 6.97 6.90 2gasA1 GLN 234 HE22 -0.08 0.05 0.02 -0.04 7.69 7.64 2gasA1 ASN 235 H 0.05 0.57 0.01 -0.55 8.53 8.61 2gasA1 ASN 235 HA 0.07 0.08 0.42 -0.75 4.76 4.58 2gasA1 ASN 235 HB2 0.05 0.01 0.07 -0.04 2.88 2.98 2gasA1 ASN 235 HB3 0.07 0.00 -0.05 -0.04 2.79 2.78 2gasA1 ASN 235 HD21 0.13 0.32 0.07 -0.04 7.03 7.51 2gasA1 ASN 235 HD22 0.06 -0.07 -0.14 -0.04 7.74 7.54 2gasA1 GLU 236 H 0.03 0.08 -0.33 -0.55 8.60 7.82 2gasA1 GLU 236 HA 0.04 0.09 0.46 -0.75 4.29 4.12 2gasA1 GLU 236 HB2 0.02 -0.00 0.13 -0.04 2.09 2.19 2gasA1 GLU 236 HB3 0.03 0.05 0.00 -0.04 1.99 2.04 2gasA1 GLU 236 HG2 0.03 0.07 0.02 -0.04 2.34 2.41 2gasA1 GLU 236 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 2gasA1 VAL 237 H 0.02 0.50 -0.21 -0.55 8.24 7.99 2gasA1 VAL 237 HA 0.00 0.01 0.36 -0.75 4.13 3.75 2gasA1 VAL 237 HB -0.02 0.11 0.14 -0.04 2.12 2.31 2gasA1 VAL 237 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 2gasA1 VAL 237 HG23 -0.12 0.02 -0.12 -0.04 0.95 0.69 2gasA1 ILE 238 H 0.03 0.60 -0.12 -0.55 8.25 8.22 2gasA1 ILE 238 HA 0.13 0.05 0.36 -0.75 4.18 3.97 2gasA1 ILE 238 HB 0.05 0.06 0.12 -0.04 1.89 2.08 2gasA1 ILE 238 HG12 0.01 0.01 -0.03 -0.04 1.49 1.45 2gasA1 ILE 238 HG13 0.00 0.08 0.07 -0.04 1.21 1.32 2gasA1 ILE 238 HG23 0.07 -0.00 -0.17 -0.04 0.93 0.79 2gasA1 ILE 238 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 2gasA1 ALA 239 H 0.06 0.50 -0.23 -0.55 8.40 8.19 2gasA1 ALA 239 HA 0.05 0.03 0.41 -0.75 4.34 4.08 2gasA1 ALA 239 HB3 0.04 0.01 0.08 -0.04 1.41 1.51 2gasA1 LEU 240 H 0.08 0.47 -0.29 -0.55 8.37 8.09 2gasA1 LEU 240 HA 0.07 0.00 0.42 -0.75 4.35 4.09 2gasA1 LEU 240 HB2 0.07 0.01 0.11 -0.04 1.64 1.79 2gasA1 LEU 240 HB3 0.11 0.19 0.18 -0.04 1.64 2.07 2gasA1 LEU 240 HG 0.16 0.05 -0.25 -0.04 1.64 1.55 2gasA1 LEU 240 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 2gasA1 LEU 240 HD23 0.09 -0.04 -0.12 -0.04 0.89 0.77 2gasA1 TRP 241 H 0.27 0.52 -0.11 -0.55 7.97 8.11 2gasA1 TRP 241 HA 0.01 0.01 0.41 -0.75 4.62 4.29 2gasA1 TRP 241 HB2 -0.01 -0.04 0.06 -0.04 3.23 3.21 2gasA1 TRP 241 HB3 -0.01 0.09 0.12 -0.04 3.23 3.38 2gasA1 TRP 241 HD1 -0.02 -0.04 -0.12 -0.04 7.22 7.00 2gasA1 TRP 241 HE1 -0.02 0.38 -0.14 -0.04 10.20 10.38 2gasA1 TRP 241 HE3 0.03 -0.07 -0.02 -0.04 7.59 7.49 2gasA1 TRP 241 HZ2 0.01 0.08 -0.17 -0.04 7.44 7.31 2gasA1 TRP 241 HZ3 0.09 0.11 -0.10 -0.04 7.13 7.20 2gasA1 TRP 241 HH2 0.11 0.10 -0.40 -0.04 7.19 6.95 2gasA1 GLU 242 H 0.11 0.58 -0.13 -0.55 8.60 8.62 2gasA1 GLU 242 HA -0.22 0.09 0.43 -0.75 4.29 3.83 2gasA1 GLU 242 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 2gasA1 GLU 242 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.86 2gasA1 GLU 242 HG2 -0.01 0.11 0.18 -0.04 2.34 2.58 2gasA1 GLU 242 HG3 0.08 0.11 0.07 -0.04 2.34 2.56 2gasA1 LYS 243 H -0.02 0.44 -0.31 -0.55 8.42 7.98 2gasA1 LYS 243 HA -0.06 -0.01 0.40 -0.75 4.32 3.91 2gasA1 LYS 243 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 2gasA1 LYS 243 HB3 0.00 0.17 0.15 -0.04 1.79 2.07 2gasA1 LYS 243 HG2 -0.02 0.03 -0.15 -0.04 1.46 1.27 2gasA1 LYS 243 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2gasA1 LYS 243 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.58 2gasA1 LYS 243 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2gasA1 LYS 243 HE2 0.03 0.09 0.04 -0.04 2.99 3.11 2gasA1 LYS 243 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2gasA1 LYS 244 H -0.12 0.33 -0.28 -0.55 8.42 7.80 2gasA1 LYS 244 HA -0.10 0.01 0.45 -0.75 4.32 3.92 2gasA1 LYS 244 HB2 -0.27 0.16 0.17 -0.04 1.87 1.88 2gasA1 LYS 244 HB3 -0.15 -0.05 -0.02 -0.04 1.79 1.53 2gasA1 LYS 244 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 2gasA1 LYS 244 HG3 0.06 0.19 0.06 -0.04 1.46 1.73 2gasA1 LYS 244 HD2 0.39 -0.03 -0.10 -0.04 1.69 1.91 2gasA1 LYS 244 HD3 0.24 -0.00 -0.17 -0.04 1.68 1.71 2gasA1 LYS 244 HE2 0.14 -0.10 -0.03 -0.04 2.99 2.96 2gasA1 LYS 244 HE3 0.19 0.14 0.09 -0.04 2.99 3.37 2gasA1 ILE 245 H -0.55 0.43 -0.06 -0.55 8.25 7.52 2gasA1 ILE 245 HA -0.30 0.18 0.84 -0.75 4.18 4.15 2gasA1 ILE 245 HB -0.33 -0.03 0.11 -0.04 1.89 1.60 2gasA1 ILE 245 HG12 -1.01 0.17 0.01 -0.04 1.49 0.62 2gasA1 ILE 245 HG13 -0.38 -0.06 -0.13 -0.04 1.21 0.60 2gasA1 ILE 245 HG23 -1.03 0.00 -0.07 -0.04 0.93 -0.21 2gasA1 ILE 245 HD13 -0.31 -0.01 -0.07 -0.04 0.88 0.45 2gasA1 GLY 246 H -0.19 0.27 -0.38 -0.55 8.43 7.58 2gasA1 GLY 246 HA2 -0.09 -0.00 0.30 -0.51 4.01 3.71 2gasA1 GLY 246 HA3 -0.09 -0.01 0.34 -0.51 4.01 3.74 2gasA1 LYS 247 H -0.14 0.37 -0.01 -0.55 8.42 8.08 2gasA1 LYS 247 HA -0.05 0.05 0.53 -0.75 4.32 4.09 2gasA1 LYS 247 HB2 -0.04 -0.06 0.08 -0.04 1.87 1.81 2gasA1 LYS 247 HB3 -0.06 0.12 -0.11 -0.04 1.79 1.70 2gasA1 LYS 247 HG2 -0.13 0.04 -0.22 -0.04 1.46 1.11 2gasA1 LYS 247 HG3 -0.08 -0.05 -0.32 -0.04 1.46 0.97 2gasA1 LYS 247 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.52 2gasA1 LYS 247 HD3 -0.03 0.08 0.01 -0.04 1.68 1.70 2gasA1 LYS 247 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.87 2gasA1 LYS 247 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.85 2gasA1 THR 248 H -0.02 0.14 0.11 -0.55 8.28 7.96 2gasA1 THR 248 HA -0.01 0.10 0.76 -0.75 4.39 4.50 2gasA1 THR 248 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 2gasA1 THR 248 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2gasA1 LEU 249 H 0.03 0.09 0.07 -0.55 8.37 8.00 2gasA1 LEU 249 HA 0.03 0.25 0.50 -0.75 4.35 4.37 2gasA1 LEU 249 HB2 0.05 -0.08 -0.11 -0.04 1.64 1.45 2gasA1 LEU 249 HB3 0.05 0.00 -0.28 -0.04 1.64 1.36 2gasA1 LEU 249 HG 0.11 0.01 -0.14 -0.04 1.64 1.57 2gasA1 LEU 249 HD13 0.23 -0.00 -0.22 -0.04 0.93 0.90 2gasA1 LEU 249 HD23 0.12 -0.00 -0.58 -0.04 0.89 0.38 2gasA1 GLU 250 H 0.02 0.69 0.39 -0.55 8.60 9.15 2gasA1 GLU 250 HA 0.02 0.04 0.56 -0.75 4.29 4.15 2gasA1 GLU 250 HB2 0.01 -0.07 0.23 -0.04 2.09 2.22 2gasA1 GLU 250 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2gasA1 GLU 250 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2gasA1 GLU 250 HG3 0.01 0.14 0.12 -0.04 2.34 2.58 2gasA1 LYS 251 H 0.02 0.17 0.20 -0.55 8.42 8.25 2gasA1 LYS 251 HA -0.09 0.35 1.11 -0.75 4.32 4.94 2gasA1 LYS 251 HB2 0.06 -0.04 0.03 -0.04 1.87 1.88 2gasA1 LYS 251 HB3 -0.31 -0.03 -0.09 -0.04 1.79 1.31 2gasA1 LYS 251 HG2 -0.05 0.01 -0.26 -0.04 1.46 1.12 2gasA1 LYS 251 HG3 0.01 0.23 -0.37 -0.04 1.46 1.29 2gasA1 LYS 251 HD2 0.12 -0.03 -0.06 -0.04 1.69 1.69 2gasA1 LYS 251 HD3 0.07 -0.05 -0.10 -0.04 1.68 1.56 2gasA1 LYS 251 HE2 0.08 -0.04 -0.07 -0.04 2.99 2.92 2gasA1 LYS 251 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.85 2gasA1 THR 252 H -0.19 0.51 0.31 -0.55 8.28 8.36 2gasA1 THR 252 HA 0.02 0.14 0.88 -0.75 4.39 4.68 2gasA1 THR 252 HB -0.05 -0.01 0.14 -0.04 4.32 4.35 2gasA1 THR 252 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 2gasA1 TYR 253 H 0.22 0.20 0.14 -0.55 8.29 8.30 2gasA1 TYR 253 HA 0.02 0.28 0.97 -0.75 4.56 5.07 2gasA1 TYR 253 HB2 0.01 -0.06 0.08 -0.04 3.06 3.05 2gasA1 TYR 253 HB3 0.01 0.12 -0.07 -0.04 2.98 3.00 2gasA1 TYR 253 HD2 0.01 0.07 -0.12 -0.04 7.15 7.07 2gasA1 TYR 253 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 2gasA1 VAL 254 H 0.09 0.70 0.35 -0.55 8.24 8.82 2gasA1 VAL 254 HA 0.07 0.14 0.98 -0.75 4.13 4.56 2gasA1 VAL 254 HB 0.05 -0.00 0.10 -0.04 2.12 2.22 2gasA1 VAL 254 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 2gasA1 VAL 254 HG23 0.03 0.03 -0.19 -0.04 0.95 0.77 2gasA1 SER 255 H 0.05 0.18 0.17 -0.55 8.46 8.31 2gasA1 SER 255 HA 0.06 0.10 0.46 -0.75 4.49 4.36 2gasA1 SER 255 HB2 0.04 -0.00 0.14 -0.04 3.95 4.09 2gasA1 SER 255 HB3 0.04 0.15 0.15 -0.04 3.93 4.23 2gasA1 GLU 256 H 0.06 0.21 0.23 -0.55 8.60 8.55 2gasA1 GLU 256 HA 0.11 0.10 0.44 -0.75 4.29 4.18 2gasA1 GLU 256 HB2 0.10 0.06 0.17 -0.04 2.09 2.38 2gasA1 GLU 256 HB3 0.07 0.00 0.15 -0.04 1.99 2.17 2gasA1 GLU 256 HG2 0.11 -0.01 -0.19 -0.04 2.34 2.21 2gasA1 GLU 256 HG3 0.30 -0.01 0.06 -0.04 2.34 2.65 2gasA1 GLU 257 H 0.04 0.11 -0.11 -0.55 8.60 8.09 2gasA1 GLU 257 HA 0.02 0.10 0.38 -0.75 4.29 4.03 2gasA1 GLU 257 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2gasA1 GLU 257 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 2gasA1 GLU 257 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 2gasA1 GLU 257 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2gasA1 GLN 258 H 0.03 0.09 -0.34 -0.55 8.47 7.70 2gasA1 GLN 258 HA 0.01 0.09 0.47 -0.75 4.36 4.18 2gasA1 GLN 258 HB2 0.03 0.08 0.09 -0.04 2.15 2.31 2gasA1 GLN 258 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 2gasA1 GLN 258 HG2 0.02 0.07 0.02 -0.04 2.40 2.46 2gasA1 GLN 258 HG3 0.02 -0.11 0.01 -0.04 2.39 2.28 2gasA1 GLN 258 HE21 0.02 0.05 0.03 -0.04 6.97 7.04 2gasA1 GLN 258 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 2gasA1 VAL 259 H 0.04 0.40 -0.16 -0.55 8.24 7.97 2gasA1 VAL 259 HA 0.03 0.06 0.41 -0.75 4.13 3.88 2gasA1 VAL 259 HB 0.08 0.07 0.19 -0.04 2.12 2.43 2gasA1 VAL 259 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.88 2gasA1 VAL 259 HG23 0.08 0.04 -0.05 -0.04 0.95 0.98 2gasA1 LEU 260 H -0.02 0.65 -0.03 -0.55 8.37 8.43 2gasA1 LEU 260 HA -0.13 0.01 0.41 -0.75 4.35 3.89 2gasA1 LEU 260 HB2 -0.03 0.10 0.14 -0.04 1.64 1.80 2gasA1 LEU 260 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 2gasA1 LEU 260 HG -0.08 0.13 0.06 -0.04 1.64 1.71 2gasA1 LEU 260 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2gasA1 LEU 260 HD23 -0.43 -0.01 0.01 -0.04 0.89 0.42 2gasA1 LYS 261 H -0.01 0.41 -0.26 -0.55 8.42 8.01 2gasA1 LYS 261 HA -0.01 0.03 0.45 -0.75 4.32 4.03 2gasA1 LYS 261 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 2gasA1 LYS 261 HB3 0.00 0.09 0.13 -0.04 1.79 1.97 2gasA1 LYS 261 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 2gasA1 LYS 261 HG3 0.00 -0.02 0.00 -0.04 1.46 1.41 2gasA1 LYS 261 HD2 0.00 0.04 -0.51 -0.04 1.69 1.18 2gasA1 LYS 261 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 2gasA1 LYS 261 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2gasA1 LYS 261 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2gasA1 ASP 262 H -0.00 0.44 -0.23 -0.55 8.40 8.07 2gasA1 ASP 262 HA 0.00 0.01 0.36 -0.75 4.63 4.25 2gasA1 ASP 262 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 2gasA1 ASP 262 HB3 0.01 0.14 0.16 -0.04 2.70 2.97 2gasA1 ILE 263 H -0.02 0.44 -0.22 -0.55 8.25 7.91 2gasA1 ILE 263 HA -0.00 -0.04 0.46 -0.75 4.18 3.84 2gasA1 ILE 263 HB -0.06 0.14 0.19 -0.04 1.89 2.12 2gasA1 ILE 263 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.32 2gasA1 ILE 263 HG13 -0.02 0.17 0.02 -0.04 1.21 1.33 2gasA1 ILE 263 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2gasA1 ILE 263 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 2gasA1 GLN 264 H -0.02 0.43 -0.09 -0.55 8.47 8.25 2gasA1 GLN 264 HA 0.00 -0.00 0.40 -0.75 4.36 4.00 2gasA1 GLN 264 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 2gasA1 GLN 264 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 2gasA1 GLN 264 HG2 -0.01 -0.08 0.05 -0.04 2.40 2.31 2gasA1 GLN 264 HG3 -0.02 0.30 0.16 -0.04 2.39 2.78 2gasA1 GLN 264 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2gasA1 GLN 264 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 2gasA1 GLU 265 H -0.00 0.36 -0.31 -0.55 8.60 8.11 2gasA1 GLU 265 HA 0.00 0.12 0.71 -0.75 4.29 4.37 2gasA1 GLU 265 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 2gasA1 GLU 265 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.98 2gasA1 GLU 265 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 2gasA1 GLU 265 HG3 -0.00 0.10 0.00 -0.04 2.34 2.40 2gasA1 SER 266 H 0.01 0.32 -0.26 -0.55 8.46 7.98 2gasA1 SER 266 HA -0.02 0.07 0.77 -0.75 4.49 4.55 2gasA1 SER 266 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 2gasA1 SER 266 HB3 0.04 -0.12 -0.01 -0.04 3.93 3.80 2gasA1 SER 267 H -0.03 0.10 0.18 -0.55 8.46 8.17 2gasA1 SER 267 HA 0.10 0.16 0.58 -0.75 4.49 4.57 2gasA1 SER 267 HB2 0.11 0.01 0.16 -0.04 3.95 4.20 2gasA1 SER 267 HB3 0.03 0.06 0.13 -0.04 3.93 4.11 2gasA1 PHE 268 H 0.25 0.18 0.20 -0.55 8.34 8.43 2gasA1 PHE 268 HA 0.05 -0.14 0.59 -0.75 4.62 4.36 2gasA1 PHE 268 HB2 0.01 0.05 0.14 -0.04 3.15 3.31 2gasA1 PHE 268 HB3 0.01 0.06 0.16 -0.04 3.06 3.24 2gasA1 PHE 268 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 2gasA1 PHE 268 HE2 -0.18 0.01 0.01 -0.04 7.38 7.18 2gasA1 PHE 268 HZ -0.23 0.02 0.02 -0.04 7.32 7.09 2gasA1 PRO 269 HA -1.37 -0.01 0.41 -0.51 4.44 2.96 2gasA1 PRO 269 HB2 -0.78 -0.00 0.16 -0.04 2.28 1.62 2gasA1 PRO 269 HB3 -2.00 0.06 0.12 -0.04 2.02 0.16 2gasA1 PRO 269 HG2 -0.56 0.04 -0.04 -0.04 2.03 1.43 2gasA1 PRO 269 HG3 -0.42 0.07 0.07 -0.04 2.03 1.71 2gasA1 PRO 269 HD2 -0.49 0.14 0.38 -0.04 3.68 3.67 2gasA1 PRO 269 HD3 -0.23 0.13 0.07 -0.04 3.65 3.58 2gasA1 HIS 270 H -0.18 0.39 -0.02 -0.55 8.41 8.05 2gasA1 HIS 270 HA -0.10 0.02 0.44 -0.75 4.63 4.24 2gasA1 HIS 270 HB2 -0.03 0.14 0.08 -0.04 3.26 3.41 2gasA1 HIS 270 HB3 -0.03 -0.01 0.07 -0.04 3.20 3.18 2gasA1 HIS 270 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.90 2gasA1 HIS 270 HE1 -0.01 0.07 -0.06 -0.04 7.75 7.70 2gasA1 ASN 271 H 0.07 0.34 -0.23 -0.55 8.53 8.16 2gasA1 ASN 271 HA 0.02 0.09 0.48 -0.75 4.76 4.60 2gasA1 ASN 271 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 2gasA1 ASN 271 HB3 0.06 0.33 0.06 -0.04 2.79 3.20 2gasA1 ASN 271 HD21 0.22 -0.11 -0.04 -0.04 7.03 7.06 2gasA1 ASN 271 HD22 0.10 0.16 -0.03 -0.04 7.74 7.92 2gasA1 TYR 272 H 0.02 0.08 -0.33 -0.55 8.29 7.50 2gasA1 TYR 272 HA -0.09 -0.02 0.40 -0.75 4.56 4.10 2gasA1 TYR 272 HB2 -0.07 -0.04 0.10 -0.04 3.06 3.00 2gasA1 TYR 272 HB3 -0.32 0.22 0.17 -0.04 2.98 3.00 2gasA1 TYR 272 HD2 -0.10 0.02 -0.18 -0.04 7.15 6.85 2gasA1 TYR 272 HE2 -0.09 0.02 -0.02 -0.04 6.85 6.72 2gasA1 LEU 273 H -0.10 0.52 -0.08 -0.55 8.37 8.16 2gasA1 LEU 273 HA -0.37 0.02 0.42 -0.75 4.35 3.67 2gasA1 LEU 273 HB2 -0.19 0.09 0.16 -0.04 1.64 1.67 2gasA1 LEU 273 HB3 -0.19 0.08 0.11 -0.04 1.64 1.60 2gasA1 LEU 273 HG -0.59 0.00 -0.03 -0.04 1.64 0.97 2gasA1 LEU 273 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.71 2gasA1 LEU 273 HD23 -0.06 0.01 0.00 -0.04 0.89 0.81 2gasA1 LEU 274 H -0.11 0.60 -0.08 -0.55 8.37 8.23 2gasA1 LEU 274 HA 0.01 0.04 0.43 -0.75 4.35 4.07 2gasA1 LEU 274 HB2 -0.01 0.16 0.17 -0.04 1.64 1.92 2gasA1 LEU 274 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.54 2gasA1 LEU 274 HG 0.06 0.03 0.03 -0.04 1.64 1.72 2gasA1 LEU 274 HD13 0.04 0.02 -0.09 -0.04 0.93 0.86 2gasA1 LEU 274 HD23 0.16 -0.02 0.02 -0.04 0.89 1.02 2gasA1 ALA 275 H -0.14 0.54 -0.25 -0.55 8.40 8.01 2gasA1 ALA 275 HA -0.01 0.00 0.47 -0.75 4.34 4.06 2gasA1 ALA 275 HB3 -0.17 0.06 0.07 -0.04 1.41 1.33 2gasA1 LEU 276 H -0.31 0.54 -0.18 -0.55 8.37 7.87 2gasA1 LEU 276 HA -0.04 -0.04 0.46 -0.75 4.35 3.99 2gasA1 LEU 276 HB2 -0.41 0.03 0.15 -0.04 1.64 1.37 2gasA1 LEU 276 HB3 -0.39 0.22 0.22 -0.04 1.64 1.65 2gasA1 LEU 276 HG 0.28 -0.02 -0.14 -0.04 1.64 1.72 2gasA1 LEU 276 HD13 0.26 -0.03 0.04 -0.04 0.93 1.16 2gasA1 LEU 276 HD23 -0.10 0.00 -0.01 -0.04 0.89 0.74 2gasA1 TYR 277 H -0.15 0.58 -0.05 -0.55 8.29 8.11 2gasA1 TYR 277 HA 0.18 0.01 0.43 -0.75 4.56 4.42 2gasA1 TYR 277 HB2 0.06 0.09 0.16 -0.04 3.06 3.34 2gasA1 TYR 277 HB3 0.08 -0.02 0.06 -0.04 2.98 3.06 2gasA1 TYR 277 HD2 0.10 -0.08 -0.05 -0.04 7.15 7.08 2gasA1 TYR 277 HE2 -0.18 -0.04 -0.14 -0.04 6.85 6.45 2gasA1 HIS 278 H 0.23 0.67 -0.15 -0.55 8.41 8.62 2gasA1 HIS 278 HA 0.09 -0.02 0.46 -0.75 4.63 4.40 2gasA1 HIS 278 HB2 0.05 0.04 0.11 -0.04 3.26 3.43 2gasA1 HIS 278 HB3 0.03 0.13 0.25 -0.04 3.20 3.57 2gasA1 HIS 278 HD2 0.05 -0.04 0.04 -0.04 6.97 6.97 2gasA1 HIS 278 HE1 0.04 0.12 -0.03 -0.04 7.75 7.84 2gasA1 SER 279 H 0.15 0.58 -0.14 -0.55 8.46 8.51 2gasA1 SER 279 HA -0.06 0.00 0.43 -0.75 4.49 4.11 2gasA1 SER 279 HB2 0.19 -0.06 0.14 -0.04 3.95 4.19 2gasA1 SER 279 HB3 0.19 0.19 0.19 -0.04 3.93 4.46 2gasA1 GLN 280 H 0.14 0.45 -0.16 -0.55 8.47 8.36 2gasA1 GLN 280 HA 0.00 -0.07 0.59 -0.75 4.36 4.13 2gasA1 GLN 280 HB2 0.17 0.04 0.10 -0.04 2.15 2.42 2gasA1 GLN 280 HB3 0.23 0.07 0.12 -0.04 2.02 2.39 2gasA1 GLN 280 HG2 -0.18 -0.07 0.09 -0.04 2.40 2.20 2gasA1 GLN 280 HG3 -0.37 -0.04 -0.01 -0.04 2.39 1.93 2gasA1 GLN 280 HE21 -0.20 0.05 -0.07 -0.04 6.97 6.70 2gasA1 GLN 280 HE22 -0.49 -0.13 0.05 -0.04 7.69 7.07 2gasA1 GLN 281 H 0.08 0.84 0.09 -0.55 8.47 8.93 2gasA1 GLN 281 HA 0.01 0.17 0.73 -0.75 4.36 4.51 2gasA1 GLN 281 HB2 0.08 0.06 0.11 -0.04 2.15 2.36 2gasA1 GLN 281 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 2gasA1 GLN 281 HG2 0.11 -0.10 -0.01 -0.04 2.40 2.36 2gasA1 GLN 281 HG3 0.05 0.00 0.07 -0.04 2.39 2.47 2gasA1 GLN 281 HE21 0.10 -0.01 -0.06 -0.04 6.97 6.96 2gasA1 GLN 281 HE22 0.12 -0.04 -0.11 -0.04 7.69 7.62 2gasA1 ILE 282 H -0.07 0.45 0.10 -0.55 8.25 8.18 2gasA1 ILE 282 HA -0.02 0.14 0.97 -0.75 4.18 4.51 2gasA1 ILE 282 HB -0.29 0.14 0.21 -0.04 1.89 1.91 2gasA1 ILE 282 HG12 0.06 0.00 -0.14 -0.04 1.49 1.37 2gasA1 ILE 282 HG13 0.12 -0.08 -0.05 -0.04 1.21 1.15 2gasA1 ILE 282 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 2gasA1 ILE 282 HD13 0.05 0.01 -0.55 -0.04 0.88 0.34 2gasA1 LYS 283 H -0.24 0.42 0.19 -0.55 8.42 8.24 2gasA1 LYS 283 HA -0.06 0.09 0.48 -0.75 4.32 4.07 2gasA1 LYS 283 HB2 -0.06 0.05 0.12 -0.04 1.87 1.94 2gasA1 LYS 283 HB3 -0.01 0.01 0.04 -0.04 1.79 1.78 2gasA1 LYS 283 HG2 -0.62 -0.01 -0.06 -0.04 1.46 0.72 2gasA1 LYS 283 HG3 -0.03 0.05 -0.10 -0.04 1.46 1.34 2gasA1 LYS 283 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 2gasA1 LYS 283 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 2gasA1 LYS 283 HE2 0.06 0.11 0.04 -0.04 2.99 3.17 2gasA1 LYS 283 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2gasA1 GLY 284 H -0.05 0.02 -0.52 -0.55 8.43 7.33 2gasA1 GLY 284 HA2 -0.06 0.17 0.22 -0.51 4.01 3.83 2gasA1 GLY 284 HA3 -0.03 0.07 0.37 -0.51 4.01 3.90 2gasA1 ASP 285 H 0.00 0.38 0.13 -0.55 8.40 8.37 2gasA1 ASP 285 HA 0.08 0.22 0.37 -0.75 4.63 4.55 2gasA1 ASP 285 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 2gasA1 ASP 285 HB3 0.08 -0.08 0.06 -0.04 2.70 2.72 2gasA1 ALA 286 H -0.09 0.12 -0.43 -0.55 8.40 7.46 2gasA1 ALA 286 HA -0.40 0.11 0.66 -0.75 4.34 3.95 2gasA1 ALA 286 HB3 -0.44 0.01 0.01 -0.04 1.41 0.95 2gasA1 VAL 287 H 0.02 0.53 -0.29 -0.55 8.24 7.96 2gasA1 VAL 287 HA -0.08 0.08 0.78 -0.75 4.13 4.15 2gasA1 VAL 287 HB 0.01 0.21 0.23 -0.04 2.12 2.52 2gasA1 VAL 287 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 2gasA1 VAL 287 HG23 -0.07 -0.05 -0.06 -0.04 0.95 0.74 2gasA1 TYR 288 H -0.34 0.29 0.13 -0.55 8.29 7.82 2gasA1 TYR 288 HA -0.04 0.02 0.36 -0.75 4.56 4.14 2gasA1 TYR 288 HB2 -0.06 0.04 0.01 -0.04 3.06 3.01 2gasA1 TYR 288 HB3 -0.04 0.23 0.04 -0.04 2.98 3.17 2gasA1 TYR 288 HD2 -0.11 0.11 -0.64 -0.04 7.15 6.48 2gasA1 TYR 288 HE2 -0.33 0.01 -0.07 -0.04 6.85 6.42 2gasA1 GLU 289 H 0.07 0.15 0.13 -0.55 8.60 8.40 2gasA1 GLU 289 HA -0.07 0.10 0.74 -0.75 4.29 4.30 2gasA1 GLU 289 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2gasA1 GLU 289 HB3 -0.02 0.09 0.05 -0.04 1.99 2.06 2gasA1 GLU 289 HG2 -0.05 0.02 0.00 -0.04 2.34 2.28 2gasA1 GLU 289 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.17 2gasA1 ILE 290 H -0.05 0.10 0.11 -0.55 8.25 7.86 2gasA1 ILE 290 HA 0.01 0.22 0.80 -0.75 4.18 4.46 2gasA1 ILE 290 HB -0.03 -0.01 -0.05 -0.04 1.89 1.76 2gasA1 ILE 290 HG12 -0.02 0.03 -0.45 -0.04 1.49 1.00 2gasA1 ILE 290 HG13 -0.03 -0.01 -0.26 -0.04 1.21 0.87 2gasA1 ILE 290 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.55 2gasA1 ILE 290 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.79 2gasA1 ASP 291 H 0.01 0.17 0.11 -0.55 8.40 8.14 2gasA1 ASP 291 HA -0.00 0.22 0.79 -0.75 4.63 4.88 2gasA1 ASP 291 HB2 0.00 0.08 0.04 -0.04 2.71 2.79 2gasA1 ASP 291 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 2gasA1 PRO 292 HA -0.01 0.23 0.46 -0.51 4.44 4.61 2gasA1 PRO 292 HB2 -0.01 0.08 0.03 -0.04 2.28 2.33 2gasA1 PRO 292 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 2gasA1 PRO 292 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2gasA1 PRO 292 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2gasA1 PRO 292 HD2 -0.01 0.07 0.28 -0.04 3.68 3.99 2gasA1 PRO 292 HD3 -0.01 0.20 0.16 -0.04 3.65 3.95 2gasA1 ALA 293 H -0.00 -0.00 -0.35 -0.55 8.40 7.50 2gasA1 ALA 293 HA -0.01 0.17 0.53 -0.75 4.34 4.27 2gasA1 ALA 293 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2gasA1 LYS 294 H 0.02 0.26 -0.13 -0.55 8.42 8.00 2gasA1 LYS 294 HA 0.01 0.40 1.04 -0.75 4.32 5.01 2gasA1 LYS 294 HB2 0.04 -0.10 0.05 -0.04 1.87 1.82 2gasA1 LYS 294 HB3 0.07 -0.05 0.11 -0.04 1.79 1.88 2gasA1 LYS 294 HG2 0.04 0.14 -0.03 -0.04 1.46 1.57 2gasA1 LYS 294 HG3 0.02 -0.09 -0.49 -0.04 1.46 0.86 2gasA1 LYS 294 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 2gasA1 LYS 294 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.55 2gasA1 LYS 294 HE2 0.07 0.05 -0.01 -0.04 2.99 3.06 2gasA1 LYS 294 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2gasA1 ASP 295 H 0.03 0.49 0.23 -0.55 8.40 8.61 2gasA1 ASP 295 HA 0.12 0.27 1.21 -0.75 4.63 5.47 2gasA1 ASP 295 HB2 0.06 -0.10 -0.09 -0.04 2.71 2.54 2gasA1 ASP 295 HB3 0.29 0.01 -0.00 -0.04 2.70 2.95 2gasA1 ILE 296 H 0.14 0.63 0.39 -0.55 8.25 8.86 2gasA1 ILE 296 HA -0.00 0.17 0.79 -0.75 4.18 4.38 2gasA1 ILE 296 HB 0.01 -0.04 0.01 -0.04 1.89 1.83 2gasA1 ILE 296 HG12 -0.02 0.02 -0.43 -0.04 1.49 1.01 2gasA1 ILE 296 HG13 -0.01 0.04 -0.24 -0.04 1.21 0.95 2gasA1 ILE 296 HG23 -0.08 -0.03 -0.27 -0.04 0.93 0.51 2gasA1 ILE 296 HD13 -0.04 0.06 -0.03 -0.04 0.88 0.83 2gasA1 GLU 297 H -0.04 0.25 0.09 -0.55 8.60 8.34 2gasA1 GLU 297 HA 0.02 0.17 0.88 -0.75 4.29 4.60 2gasA1 GLU 297 HB2 -0.06 0.06 0.06 -0.04 2.09 2.11 2gasA1 GLU 297 HB3 -0.08 -0.03 0.20 -0.04 1.99 2.04 2gasA1 GLU 297 HG2 -0.12 0.06 0.02 -0.04 2.34 2.26 2gasA1 GLU 297 HG3 -0.11 -0.19 -0.04 -0.04 2.34 1.96 2gasA1 ALA 298 H -0.05 0.71 0.24 -0.55 8.40 8.76 2gasA1 ALA 298 HA -0.07 0.07 0.26 -0.75 4.34 3.85 2gasA1 ALA 298 HB3 -0.17 -0.00 -0.03 -0.04 1.41 1.16 2gasA1 SER 299 H -0.13 0.10 -0.17 -0.55 8.46 7.71 2gasA1 SER 299 HA 0.04 0.13 0.28 -0.75 4.49 4.19 2gasA1 SER 299 HB2 -0.03 0.03 0.08 -0.04 3.95 4.00 2gasA1 SER 299 HB3 -0.14 -0.05 0.05 -0.04 3.93 3.75 2gasA1 GLU 300 H -0.09 0.21 -0.40 -0.55 8.60 7.78 2gasA1 GLU 300 HA -0.04 0.14 0.67 -0.75 4.29 4.31 2gasA1 GLU 300 HB2 -0.09 0.04 0.12 -0.04 2.09 2.12 2gasA1 GLU 300 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 2gasA1 GLU 300 HG2 -0.08 -0.12 -0.03 -0.04 2.34 2.07 2gasA1 GLU 300 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.25 2gasA1 ALA 301 H -0.23 0.37 0.02 -0.55 8.40 8.02 2gasA1 ALA 301 HA -0.22 0.11 0.57 -0.75 4.34 4.05 2gasA1 ALA 301 HB3 -0.75 -0.02 -0.02 -0.04 1.41 0.58 2gasA1 TYR 302 H -0.11 0.56 -0.15 -0.55 8.29 8.04 2gasA1 TYR 302 HA 0.09 0.20 0.85 -0.75 4.56 4.95 2gasA1 TYR 302 HB2 0.37 -0.03 0.13 -0.04 3.06 3.49 2gasA1 TYR 302 HB3 0.13 -0.04 0.07 -0.04 2.98 3.11 2gasA1 TYR 302 HD2 0.20 0.02 -0.11 -0.04 7.15 7.22 2gasA1 TYR 302 HE2 0.09 0.00 -0.15 -0.04 6.85 6.75 2gasA1 PRO 303 HA 0.16 0.08 0.43 -0.51 4.44 4.61 2gasA1 PRO 303 HB2 0.07 -0.04 0.03 -0.04 2.28 2.30 2gasA1 PRO 303 HB3 0.06 0.15 0.14 -0.04 2.02 2.33 2gasA1 PRO 303 HG2 0.07 -0.03 -0.04 -0.04 2.03 1.98 2gasA1 PRO 303 HG3 0.04 0.06 0.00 -0.04 2.03 2.09 2gasA1 PRO 303 HD2 0.08 0.21 -0.23 -0.04 3.68 3.70 2gasA1 PRO 303 HD3 0.02 0.28 -0.55 -0.04 3.65 3.37 2gasA1 ASP 304 H 0.13 0.09 -0.46 -0.55 8.40 7.62 2gasA1 ASP 304 HA 0.07 0.09 0.41 -0.75 4.63 4.45 2gasA1 ASP 304 HB2 0.05 -0.01 0.03 -0.04 2.71 2.73 2gasA1 ASP 304 HB3 0.06 0.00 0.02 -0.04 2.70 2.74 2gasA1 VAL 305 H 0.16 0.39 -0.31 -0.55 8.24 7.93 2gasA1 VAL 305 HA -0.02 0.04 0.45 -0.75 4.13 3.86 2gasA1 VAL 305 HB 0.11 0.07 0.08 -0.04 2.12 2.33 2gasA1 VAL 305 HG13 -0.53 -0.04 -0.26 -0.04 0.97 0.10 2gasA1 VAL 305 HG23 -0.19 -0.00 -0.05 -0.04 0.95 0.66 2gasA1 THR 306 H 0.01 0.17 0.14 -0.55 8.28 8.06 2gasA1 THR 306 HA 0.00 0.12 0.62 -0.75 4.39 4.39 2gasA1 THR 306 HB -0.01 -0.05 0.20 -0.04 4.32 4.42 2gasA1 THR 306 HG23 -0.06 -0.00 -0.07 -0.04 1.22 1.05 2gasA1 TYR 307 H 0.07 0.25 0.10 -0.55 8.29 8.17 2gasA1 TYR 307 HA 0.10 0.07 0.52 -0.75 4.56 4.50 2gasA1 TYR 307 HB2 0.20 -0.06 0.03 -0.04 3.06 3.18 2gasA1 TYR 307 HB3 0.32 0.06 -0.03 -0.04 2.98 3.29 2gasA1 TYR 307 HD2 0.17 0.23 -0.20 -0.04 7.15 7.30 2gasA1 TYR 307 HE2 0.09 0.00 -0.06 -0.04 6.85 6.84 2gasA1 THR 308 H 0.24 0.02 0.15 -0.55 8.28 8.14 2gasA1 THR 308 HA 0.08 0.13 0.55 -0.75 4.39 4.41 2gasA1 THR 308 HB 0.18 -0.17 0.16 -0.04 4.32 4.45 2gasA1 THR 308 HG23 0.18 0.04 -0.12 -0.04 1.22 1.28 2gasA1 THR 309 H 0.09 0.15 0.17 -0.55 8.28 8.13 2gasA1 THR 309 HA 0.29 0.19 0.48 -0.75 4.39 4.59 2gasA1 THR 309 HB 0.13 0.02 0.11 -0.04 4.32 4.54 2gasA1 THR 309 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 2gasA1 ALA 310 H 0.17 0.29 0.10 -0.55 8.40 8.42 2gasA1 ALA 310 HA 0.16 0.03 0.38 -0.75 4.34 4.16 2gasA1 ALA 310 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 2gasA1 ASP 311 H 0.12 0.08 -0.18 -0.55 8.40 7.88 2gasA1 ASP 311 HA 0.14 0.15 0.32 -0.75 4.63 4.48 2gasA1 ASP 311 HB2 0.09 0.05 0.07 -0.04 2.71 2.87 2gasA1 ASP 311 HB3 0.08 -0.10 0.04 -0.04 2.70 2.69 2gasA1 GLU 312 H 0.11 -0.03 -0.27 -0.55 8.60 7.86 2gasA1 GLU 312 HA 0.07 0.13 0.41 -0.75 4.29 4.14 2gasA1 GLU 312 HB2 0.10 -0.07 0.13 -0.04 2.09 2.22 2gasA1 GLU 312 HB3 0.07 0.05 -0.00 -0.04 1.99 2.06 2gasA1 GLU 312 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 2gasA1 GLU 312 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 2gasA1 TYR 313 H 0.24 0.59 -0.20 -0.55 8.29 8.37 2gasA1 TYR 313 HA 0.07 -0.01 0.33 -0.75 4.56 4.20 2gasA1 TYR 313 HB2 0.11 -0.08 0.00 -0.04 3.06 3.05 2gasA1 TYR 313 HB3 0.10 0.12 0.10 -0.04 2.98 3.25 2gasA1 TYR 313 HD2 0.09 0.03 -0.11 -0.04 7.15 7.12 2gasA1 TYR 313 HE2 0.09 0.02 -0.18 -0.04 6.85 6.75 2gasA1 LEU 314 H 0.21 0.50 -0.26 -0.55 8.37 8.28 2gasA1 LEU 314 HA 0.18 0.04 0.43 -0.75 4.35 4.24 2gasA1 LEU 314 HB2 0.27 0.12 0.05 -0.04 1.64 2.03 2gasA1 LEU 314 HB3 0.45 0.01 0.02 -0.04 1.64 2.08 2gasA1 LEU 314 HG 0.25 -0.01 0.00 -0.04 1.64 1.84 2gasA1 LEU 314 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 2gasA1 LEU 314 HD23 -0.17 0.01 -0.06 -0.04 0.89 0.62 2gasA1 ASN 315 H 0.07 0.36 -0.46 -0.55 8.53 7.95 2gasA1 ASN 315 HA 0.12 0.06 0.37 -0.75 4.76 4.55 2gasA1 ASN 315 HB2 0.01 0.22 0.16 -0.04 2.88 3.23 2gasA1 ASN 315 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 2gasA1 ASN 315 HD21 0.04 -0.07 -0.07 -0.04 7.03 6.90 2gasA1 ASN 315 HD22 0.03 -0.04 0.08 -0.04 7.74 7.77 2gasA1 GLN 316 H -0.21 0.31 -0.31 -0.55 8.47 7.72 2gasA1 GLN 316 HA -0.17 0.06 0.41 -0.75 4.36 3.91 2gasA1 GLN 316 HB2 -0.43 -0.03 0.09 -0.04 2.15 1.74 2gasA1 GLN 316 HB3 -0.30 -0.04 0.09 -0.04 2.02 1.73 2gasA1 GLN 316 HG2 -0.77 0.36 0.12 -0.04 2.40 2.07 2gasA1 GLN 316 HG3 -1.94 0.02 -0.18 -0.04 2.39 0.25 2gasA1 GLN 316 HE21 -0.20 -0.17 0.02 -0.04 6.97 6.58 2gasA1 GLN 316 HE22 -0.85 0.29 0.11 -0.04 7.69 7.19 2gasA1 PHE 317 H 0.04 0.43 -0.40 -0.55 8.34 7.86 2gasA1 PHE 317 HA 0.05 0.13 0.79 -0.75 4.62 4.83 2gasA1 PHE 317 HB2 0.07 0.12 0.06 -0.04 3.15 3.35 2gasA1 PHE 317 HB3 0.08 0.00 0.14 -0.04 3.06 3.24 2gasA1 PHE 317 HD2 -0.15 0.02 0.05 -0.04 7.28 7.16 2gasA1 PHE 317 HE2 -0.41 -0.06 -0.05 -0.04 7.38 6.82 2gasA1 PHE 317 HZ -0.05 -0.10 -0.01 -0.04 7.32 7.13 2gasA1 VAL 318 H 0.20 0.29 -0.28 -0.55 8.24 7.90 2gasA1 VAL 318 HA 0.12 0.09 0.17 -0.75 4.13 3.75 2gasA1 VAL 318 HB 0.04 0.10 0.10 -0.04 2.12 2.32 2gasA1 VAL 318 HG13 -0.07 -0.00 0.02 -0.04 0.97 0.88 2gasA1 VAL 318 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96