============================================================================= 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. PHE 4 1.000 -31.190 22.225 29.364 -99.200 -91.000 PHE 11 1.000 -26.652 25.327 26.787 -99.200 -91.000 HIS 13 0.900 -20.155 24.954 17.875 -99.200 -91.000 PHE 76 1.000 -21.811 35.257 35.462 -99.200 -91.000 PHE 77 1.000 -26.248 29.692 30.579 -99.200 -91.000 HIS 97 0.900 -37.785 32.995 39.241 -99.200 -91.000 TYR 118 0.840 -36.204 38.686 26.497 -99.200 -91.000 PHE 146 1.000 -20.761 47.575 -0.656 -99.200 -91.000 HIS 161 0.900 -36.942 50.402 -1.687 -99.200 -91.000 HIS 167 0.900 -48.341 39.464 -7.711 -99.200 -91.000 PHE 170 1.000 -35.112 40.186 -3.977 -99.200 -91.000 HIS 178 0.900 -21.937 61.069 0.209 -99.200 -91.000 PHE 194 1.000 -40.378 41.495 -1.212 -99.200 -91.000 PHE 206 1.000 -30.385 35.575 6.250 -99.200 -91.000 PHE 210 1.000 -31.365 32.164 9.319 -99.200 -91.000 PHE 220 1.000 -43.246 32.753 7.058 -99.200 -91.000 PHE 221 1.000 -41.557 40.150 2.952 -99.200 -91.000 PHE 228 1.000 -34.709 37.700 6.546 -99.200 -91.000 HIS 232 0.900 -33.785 22.335 13.868 -99.200 -91.000 PHE 235 1.000 -31.639 37.715 11.924 -99.200 -91.000 TYR 236 0.840 -39.674 36.766 14.816 -99.200 -91.000 TYR 244 0.840 -34.083 53.425 -0.214 -99.200 -91.000 PHE 255 1.000 -21.160 52.052 -22.184 -99.200 -91.000 PHE 261 1.000 -9.678 49.608 -14.929 -99.200 -91.000 HIS 268 0.900 -4.307 43.793 -4.111 -99.200 -91.000 PHE 274 1.000 -8.586 55.286 2.637 -99.200 -91.000 HIS 293 0.900 -0.988 57.015 -19.771 -99.200 -91.000 HIS 297 0.900 -1.795 60.281 -12.482 -99.200 -91.000 PHE 324 1.000 -12.387 57.189 -8.575 -99.200 -91.000 TYR 328 0.840 -17.685 57.114 -1.208 -99.200 -91.000 HIS 344 0.900 -20.181 50.094 -19.180 -99.200 -91.000 PHE 345 1.000 -14.774 55.564 -15.727 -99.200 -91.000 PHE 352 1.000 -16.759 55.942 -10.934 -99.200 -91.000 PHE 363 1.000 -23.051 43.956 -7.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avtA1 MET 1 HA 0.00 -0.16 0.24 -0.75 4.52 3.85 2avtA1 MET 1 HB2 -0.01 0.08 -0.04 -0.04 2.15 2.14 2avtA1 MET 1 HB3 -0.01 -0.10 0.00 -0.04 2.03 1.88 2avtA1 MET 1 HG2 -0.04 -0.07 0.01 -0.04 2.63 2.49 2avtA1 MET 1 HG3 -0.02 -0.02 0.00 -0.04 2.56 2.48 2avtA1 MET 1 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.03 2avtA1 ILE 2 H 0.02 -0.09 0.07 -0.55 8.25 7.71 2avtA1 ILE 2 HA 0.07 0.25 0.08 -0.75 4.18 3.83 2avtA1 ILE 2 HB 0.06 -0.10 -0.01 -0.04 1.89 1.80 2avtA1 ILE 2 HG12 0.08 0.06 -0.21 -0.04 1.49 1.37 2avtA1 ILE 2 HG13 0.05 -0.10 -0.04 -0.04 1.21 1.08 2avtA1 ILE 2 HG23 0.24 0.01 -0.26 -0.04 0.93 0.88 2avtA1 ILE 2 HD13 0.08 -0.00 -0.27 -0.04 0.88 0.64 2avtA1 GLN 3 H 0.15 0.34 0.18 -0.55 8.47 8.59 2avtA1 GLN 3 HA -0.02 0.37 0.76 -0.75 4.36 4.71 2avtA1 GLN 3 HB2 0.01 0.18 0.08 -0.04 2.15 2.37 2avtA1 GLN 3 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 2avtA1 GLN 3 HG2 0.01 -0.11 -0.07 -0.04 2.40 2.20 2avtA1 GLN 3 HG3 -0.01 0.04 -0.15 -0.04 2.39 2.23 2avtA1 GLN 3 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.80 2avtA1 GLN 3 HE22 -0.04 -0.00 -0.10 -0.04 7.69 7.50 2avtA1 PHE 4 H -0.23 0.61 0.41 -0.55 8.34 8.58 2avtA1 PHE 4 HA -0.04 0.15 0.83 -0.75 4.62 4.81 2avtA1 PHE 4 HB2 -0.07 0.10 0.07 -0.04 3.15 3.21 2avtA1 PHE 4 HB3 -0.05 -0.01 -0.10 -0.04 3.06 2.86 2avtA1 PHE 4 HD2 -0.11 0.01 -0.31 -0.04 7.28 6.84 2avtA1 PHE 4 HE2 -0.33 -0.01 -0.18 -0.04 7.38 6.82 2avtA1 PHE 4 HZ -0.14 0.01 -0.16 -0.04 7.32 6.99 2avtA1 SER 5 H 0.11 0.64 0.44 -0.55 8.46 9.10 2avtA1 SER 5 HA -0.12 0.33 1.16 -0.75 4.49 5.11 2avtA1 SER 5 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2avtA1 SER 5 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 2avtA1 ILE 6 H -0.05 0.65 0.41 -0.55 8.25 8.71 2avtA1 ILE 6 HA 0.01 0.32 1.04 -0.75 4.18 4.80 2avtA1 ILE 6 HB 0.10 -0.04 -0.25 -0.04 1.89 1.66 2avtA1 ILE 6 HG12 -0.01 0.13 0.07 -0.04 1.49 1.64 2avtA1 ILE 6 HG13 -0.03 0.16 0.22 -0.04 1.21 1.51 2avtA1 ILE 6 HG23 -0.31 0.00 -0.19 -0.04 0.93 0.40 2avtA1 ILE 6 HD13 -0.27 -0.03 -0.07 -0.04 0.88 0.47 2avtA1 ASN 7 H 0.01 0.57 0.35 -0.55 8.53 8.92 2avtA1 ASN 7 HA 0.01 0.12 0.73 -0.75 4.76 4.87 2avtA1 ASN 7 HB2 0.01 0.29 0.23 -0.04 2.88 3.37 2avtA1 ASN 7 HB3 0.03 -0.05 0.26 -0.04 2.79 2.99 2avtA1 ASN 7 HD21 0.02 -0.05 0.08 -0.04 7.03 7.03 2avtA1 ASN 7 HD22 0.01 0.09 0.08 -0.04 7.74 7.88 2avtA1 ARG 8 H 0.02 0.92 0.46 -0.55 8.46 9.32 2avtA1 ARG 8 HA 0.10 0.03 0.34 -0.75 4.34 4.05 2avtA1 ARG 8 HB2 0.01 0.11 -0.02 -0.04 1.90 1.96 2avtA1 ARG 8 HB3 -0.00 -0.09 0.13 -0.04 1.80 1.80 2avtA1 ARG 8 HG2 -0.04 -0.11 -0.23 -0.04 1.67 1.25 2avtA1 ARG 8 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.57 2avtA1 ARG 8 HD2 -0.05 0.15 -0.09 -0.04 3.22 3.19 2avtA1 ARG 8 HD3 -0.03 0.12 -0.19 -0.04 3.22 3.08 2avtA1 THR 9 H 0.01 0.15 0.00 -0.55 8.28 7.89 2avtA1 THR 9 HA -0.12 0.11 0.42 -0.75 4.39 4.04 2avtA1 THR 9 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 2avtA1 THR 9 HG23 0.09 0.01 -0.13 -0.04 1.22 1.14 2avtA1 LEU 10 H 0.06 0.10 -0.29 -0.55 8.37 7.69 2avtA1 LEU 10 HA 0.16 0.03 0.38 -0.75 4.35 4.17 2avtA1 LEU 10 HB2 0.06 -0.02 0.09 -0.04 1.64 1.73 2avtA1 LEU 10 HB3 0.07 0.14 0.13 -0.04 1.64 1.94 2avtA1 LEU 10 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 2avtA1 LEU 10 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2avtA1 LEU 10 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 2avtA1 PHE 11 H 0.20 0.55 -0.13 -0.55 8.34 8.41 2avtA1 PHE 11 HA 0.03 -0.00 0.33 -0.75 4.62 4.23 2avtA1 PHE 11 HB2 0.04 0.11 0.02 -0.04 3.15 3.29 2avtA1 PHE 11 HB3 -0.02 0.10 0.05 -0.04 3.06 3.14 2avtA1 PHE 11 HD2 0.04 0.00 -0.05 -0.04 7.28 7.23 2avtA1 PHE 11 HE2 0.20 -0.01 -0.13 -0.04 7.38 7.40 2avtA1 PHE 11 HZ 0.50 -0.02 -0.15 -0.04 7.32 7.61 2avtA1 ILE 12 H 0.00 0.65 -0.13 -0.55 8.25 8.22 2avtA1 ILE 12 HA -0.22 -0.02 0.33 -0.75 4.18 3.51 2avtA1 ILE 12 HB -0.25 0.08 0.12 -0.04 1.89 1.81 2avtA1 ILE 12 HG12 -0.21 -0.06 -0.08 -0.04 1.49 1.11 2avtA1 ILE 12 HG13 -0.12 0.14 -0.01 -0.04 1.21 1.18 2avtA1 ILE 12 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 2avtA1 ILE 12 HD13 -0.13 0.00 -0.11 -0.04 0.88 0.61 2avtA1 HIS 13 H -0.11 0.51 -0.16 -0.55 8.41 8.10 2avtA1 HIS 13 HA -0.02 0.01 0.37 -0.75 4.63 4.24 2avtA1 HIS 13 HB2 0.01 0.13 0.17 -0.04 3.26 3.53 2avtA1 HIS 13 HB3 -0.01 -0.04 -0.00 -0.04 3.20 3.10 2avtA1 HIS 13 HD2 0.00 -0.05 -0.12 -0.04 6.97 6.75 2avtA1 HIS 13 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 2avtA1 ALA 14 H 0.12 0.51 -0.14 -0.55 8.40 8.34 2avtA1 ALA 14 HA 0.05 0.02 0.41 -0.75 4.34 4.06 2avtA1 ALA 14 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 2avtA1 LEU 15 H -0.02 0.58 -0.17 -0.55 8.37 8.20 2avtA1 LEU 15 HA -0.01 0.00 0.46 -0.75 4.35 4.04 2avtA1 LEU 15 HB2 -0.21 0.13 0.14 -0.04 1.64 1.66 2avtA1 LEU 15 HB3 -0.14 -0.08 -0.06 -0.04 1.64 1.32 2avtA1 LEU 15 HG -0.40 0.13 -0.03 -0.04 1.64 1.30 2avtA1 LEU 15 HD13 -1.05 -0.03 -0.19 -0.04 0.93 -0.38 2avtA1 LEU 15 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 2avtA1 ASN 16 H -0.04 0.69 -0.06 -0.55 8.53 8.57 2avtA1 ASN 16 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 2avtA1 ASN 16 HB2 0.01 0.13 0.08 -0.04 2.88 3.06 2avtA1 ASN 16 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.70 2avtA1 ASN 16 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.81 2avtA1 ASN 16 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2avtA1 THR 17 H 0.01 0.31 -0.46 -0.55 8.28 7.59 2avtA1 THR 17 HA -0.01 0.10 0.46 -0.75 4.39 4.18 2avtA1 THR 17 HB -0.01 0.10 0.12 -0.04 4.32 4.49 2avtA1 THR 17 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.99 2avtA1 THR 18 H 0.01 0.45 -0.11 -0.55 8.28 8.09 2avtA1 THR 18 HA 0.03 0.01 0.39 -0.75 4.39 4.06 2avtA1 THR 18 HB 0.02 0.09 0.06 -0.04 4.32 4.46 2avtA1 THR 18 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.95 2avtA1 LYS 19 H 0.01 0.55 -0.27 -0.55 8.42 8.15 2avtA1 LYS 19 HA 0.03 -0.01 0.29 -0.75 4.32 3.88 2avtA1 LYS 19 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2avtA1 LYS 19 HB3 0.01 0.15 0.01 -0.04 1.79 1.91 2avtA1 LYS 19 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 2avtA1 LYS 19 HG3 0.02 0.05 -0.08 -0.04 1.46 1.42 2avtA1 LYS 19 HD2 0.04 0.01 0.06 -0.04 1.69 1.75 2avtA1 LYS 19 HD3 0.03 -0.09 -0.12 -0.04 1.68 1.46 2avtA1 LYS 19 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.86 2avtA1 LYS 19 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 2avtA1 ARG 20 H 0.03 0.38 -0.84 -0.55 8.46 7.48 2avtA1 ARG 20 HA 0.04 0.02 0.35 -0.75 4.34 4.00 2avtA1 ARG 20 HB2 0.08 0.06 -0.02 -0.04 1.90 1.97 2avtA1 ARG 20 HB3 0.07 -0.11 0.01 -0.04 1.80 1.72 2avtA1 ARG 20 HG2 0.02 0.18 0.13 -0.04 1.67 1.96 2avtA1 ARG 20 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 2avtA1 ARG 20 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.11 2avtA1 ARG 20 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 2avtA1 ALA 21 H 0.05 0.54 -0.35 -0.55 8.40 8.09 2avtA1 ALA 21 HA 0.04 0.07 0.57 -0.75 4.34 4.27 2avtA1 ALA 21 HB3 0.02 0.00 -0.13 -0.04 1.41 1.27 2avtA1 ILE 22 H 0.04 0.55 -0.59 -0.55 8.25 7.71 2avtA1 ILE 22 HA 0.05 0.18 0.88 -0.75 4.18 4.52 2avtA1 ILE 22 HB 0.04 0.01 0.11 -0.04 1.89 2.01 2avtA1 ILE 22 HG12 0.07 0.02 -0.09 -0.04 1.49 1.44 2avtA1 ILE 22 HG13 0.05 -0.00 -0.25 -0.04 1.21 0.96 2avtA1 ILE 22 HG23 0.05 0.08 -0.05 -0.04 0.93 0.98 2avtA1 ILE 22 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 2avtA1 SER 23 H 0.03 0.15 0.08 -0.55 8.46 8.18 2avtA1 SER 23 HA 0.03 0.07 0.49 -0.75 4.49 4.32 2avtA1 SER 23 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2avtA1 SER 23 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 2avtA1 THR 24 H 0.03 0.08 0.17 -0.55 8.28 8.02 2avtA1 THR 24 HA 0.03 0.09 0.46 -0.75 4.39 4.21 2avtA1 THR 24 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 2avtA1 THR 24 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 2avtA1 LYS 25 H 0.02 0.06 0.04 -0.55 8.42 7.98 2avtA1 LYS 25 HA 0.01 0.18 0.83 -0.75 4.32 4.59 2avtA1 LYS 25 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 2avtA1 LYS 25 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 2avtA1 LYS 25 HG2 0.01 0.09 -0.11 -0.04 1.46 1.42 2avtA1 LYS 25 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.29 2avtA1 LYS 25 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2avtA1 LYS 25 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2avtA1 LYS 25 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 2avtA1 LYS 25 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2avtA1 ASN 26 H 0.01 0.22 0.04 -0.55 8.53 8.25 2avtA1 ASN 26 HA 0.01 0.12 0.88 -0.75 4.76 5.01 2avtA1 ASN 26 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.78 2avtA1 ASN 26 HB3 0.00 0.17 -0.23 -0.04 2.79 2.69 2avtA1 ASN 26 HD21 0.03 0.45 -0.31 -0.04 7.03 7.15 2avtA1 ASN 26 HD22 0.02 -0.06 -0.33 -0.04 7.74 7.33 2avtA1 ALA 27 H -0.00 0.18 0.08 -0.55 8.40 8.11 2avtA1 ALA 27 HA -0.00 0.09 0.45 -0.75 4.34 4.13 2avtA1 ALA 27 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 2avtA1 ILE 28 H -0.01 0.09 -0.09 -0.55 8.25 7.68 2avtA1 ILE 28 HA -0.02 0.18 0.67 -0.75 4.18 4.25 2avtA1 ILE 28 HB -0.04 -0.02 0.14 -0.04 1.89 1.93 2avtA1 ILE 28 HG12 -0.03 0.07 -0.04 -0.04 1.49 1.45 2avtA1 ILE 28 HG13 -0.03 -0.07 -0.04 -0.04 1.21 1.03 2avtA1 ILE 28 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.77 2avtA1 ILE 28 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.80 2avtA1 PRO 29 HA 0.00 0.10 0.32 -0.51 4.44 4.35 2avtA1 PRO 29 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 2avtA1 PRO 29 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2avtA1 PRO 29 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2avtA1 PRO 29 HG3 -0.01 0.13 0.04 -0.04 2.03 2.15 2avtA1 PRO 29 HD2 -0.02 0.03 0.16 -0.04 3.68 3.82 2avtA1 PRO 29 HD3 -0.01 0.42 0.31 -0.04 3.65 4.33 2avtA1 ILE 30 H -0.02 0.14 -0.18 -0.55 8.25 7.65 2avtA1 ILE 30 HA 0.03 0.05 0.34 -0.75 4.18 3.85 2avtA1 ILE 30 HB -0.01 -0.01 0.05 -0.04 1.89 1.88 2avtA1 ILE 30 HG12 0.06 0.16 -0.29 -0.04 1.49 1.37 2avtA1 ILE 30 HG13 0.19 -0.01 -0.03 -0.04 1.21 1.31 2avtA1 ILE 30 HG23 -0.12 0.04 -0.12 -0.04 0.93 0.69 2avtA1 ILE 30 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 2avtA1 LEU 31 H -0.01 0.39 -0.45 -0.55 8.37 7.75 2avtA1 LEU 31 HA 0.09 0.12 0.49 -0.75 4.35 4.29 2avtA1 LEU 31 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 2avtA1 LEU 31 HB3 0.01 0.21 0.25 -0.04 1.64 2.07 2avtA1 LEU 31 HG -0.09 -0.07 -0.01 -0.04 1.64 1.43 2avtA1 LEU 31 HD13 -0.05 -0.05 -0.08 -0.04 0.93 0.71 2avtA1 LEU 31 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.54 2avtA1 SER 32 H 0.04 0.40 -0.33 -0.55 8.46 8.02 2avtA1 SER 32 HA 0.05 0.18 0.57 -0.75 4.49 4.53 2avtA1 SER 32 HB2 0.04 -0.09 0.13 -0.04 3.95 3.98 2avtA1 SER 32 HB3 0.03 0.00 0.08 -0.04 3.93 4.01 2avtA1 SER 33 H 0.11 0.38 -0.31 -0.55 8.46 8.09 2avtA1 SER 33 HA 0.06 -0.13 1.03 -0.75 4.49 4.68 2avtA1 SER 33 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.85 2avtA1 SER 33 HB3 0.05 -0.12 -0.15 -0.04 3.93 3.67 2avtA1 ILE 34 H -0.01 0.61 0.38 -0.55 8.25 8.69 2avtA1 ILE 34 HA -0.05 0.31 1.01 -0.75 4.18 4.70 2avtA1 ILE 34 HB 0.03 -0.04 0.04 -0.04 1.89 1.89 2avtA1 ILE 34 HG12 -0.01 -0.02 -0.20 -0.04 1.49 1.22 2avtA1 ILE 34 HG13 -0.02 0.18 0.06 -0.04 1.21 1.39 2avtA1 ILE 34 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 2avtA1 ILE 34 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.79 2avtA1 LYS 35 H -0.22 0.73 0.37 -0.55 8.42 8.76 2avtA1 LYS 35 HA -0.20 0.16 0.98 -0.75 4.32 4.50 2avtA1 LYS 35 HB2 -0.82 0.02 0.00 -0.04 1.87 1.03 2avtA1 LYS 35 HB3 -0.40 -0.01 0.19 -0.04 1.79 1.52 2avtA1 LYS 35 HG2 -0.15 -0.02 -0.29 -0.04 1.46 0.96 2avtA1 LYS 35 HG3 -0.20 -0.04 -0.07 -0.04 1.46 1.11 2avtA1 LYS 35 HD2 -0.31 0.05 -0.09 -0.04 1.69 1.29 2avtA1 LYS 35 HD3 -0.25 -0.01 -0.09 -0.04 1.68 1.29 2avtA1 LYS 35 HE2 -0.06 -0.03 -0.14 -0.04 2.99 2.72 2avtA1 LYS 35 HE3 -0.04 -0.04 -0.11 -0.04 2.99 2.76 2avtA1 ILE 36 H -0.09 0.73 0.38 -0.55 8.25 8.72 2avtA1 ILE 36 HA -0.02 0.32 1.08 -0.75 4.18 4.81 2avtA1 ILE 36 HB -0.01 -0.06 0.12 -0.04 1.89 1.89 2avtA1 ILE 36 HG12 0.06 0.06 -0.22 -0.04 1.49 1.36 2avtA1 ILE 36 HG13 -0.09 0.01 -0.38 -0.04 1.21 0.71 2avtA1 ILE 36 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.74 2avtA1 ILE 36 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 2avtA1 GLU 37 H -0.04 0.80 0.31 -0.55 8.60 9.13 2avtA1 GLU 37 HA -0.02 0.20 1.20 -0.75 4.29 4.91 2avtA1 GLU 37 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.16 2avtA1 GLU 37 HB3 -0.02 0.00 0.01 -0.04 1.99 1.94 2avtA1 GLU 37 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.20 2avtA1 GLU 37 HG3 -0.05 -0.03 -0.30 -0.04 2.34 1.92 2avtA1 VAL 38 H -0.02 0.83 0.37 -0.55 8.24 8.87 2avtA1 VAL 38 HA -0.14 0.18 1.07 -0.75 4.13 4.49 2avtA1 VAL 38 HB 0.01 -0.07 0.18 -0.04 2.12 2.19 2avtA1 VAL 38 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.71 2avtA1 VAL 38 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 2avtA1 THR 39 H -0.08 0.71 0.36 -0.55 8.28 8.72 2avtA1 THR 39 HA -0.02 0.19 0.94 -0.75 4.39 4.75 2avtA1 THR 39 HB -0.02 -0.09 0.16 -0.04 4.32 4.34 2avtA1 THR 39 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.99 2avtA1 SER 40 H -0.01 0.15 0.15 -0.55 8.46 8.19 2avtA1 SER 40 HA -0.02 0.15 0.35 -0.75 4.49 4.22 2avtA1 SER 40 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2avtA1 SER 40 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2avtA1 THR 41 H -0.02 0.01 -0.24 -0.55 8.28 7.48 2avtA1 THR 41 HA -0.02 0.24 0.91 -0.75 4.39 4.77 2avtA1 THR 41 HB 0.00 0.01 0.13 -0.04 4.32 4.42 2avtA1 THR 41 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 2avtA1 GLY 42 H -0.06 0.33 -0.20 -0.55 8.43 7.95 2avtA1 GLY 42 HA2 -0.10 0.08 0.30 -0.51 4.01 3.78 2avtA1 GLY 42 HA3 -0.06 0.12 0.50 -0.51 4.01 4.07 2avtA1 VAL 43 H -0.15 0.70 0.28 -0.55 8.24 8.52 2avtA1 VAL 43 HA -0.22 0.18 1.03 -0.75 4.13 4.37 2avtA1 VAL 43 HB -0.30 0.00 0.17 -0.04 2.12 1.95 2avtA1 VAL 43 HG13 -0.24 -0.00 -0.22 -0.04 0.97 0.47 2avtA1 VAL 43 HG23 -0.95 -0.01 -0.14 -0.04 0.95 -0.20 2avtA1 THR 44 H -0.07 0.74 0.33 -0.55 8.28 8.73 2avtA1 THR 44 HA -0.01 0.23 1.02 -0.75 4.39 4.87 2avtA1 THR 44 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 2avtA1 THR 44 HG23 0.01 -0.00 -0.31 -0.04 1.22 0.88 2avtA1 LEU 45 H 0.02 0.90 0.39 -0.55 8.37 9.14 2avtA1 LEU 45 HA 0.01 0.28 1.03 -0.75 4.35 4.92 2avtA1 LEU 45 HB2 0.05 -0.01 0.19 -0.04 1.64 1.82 2avtA1 LEU 45 HB3 0.05 -0.01 0.03 -0.04 1.64 1.67 2avtA1 LEU 45 HG 0.09 0.08 -0.07 -0.04 1.64 1.70 2avtA1 LEU 45 HD13 0.18 -0.01 -0.17 -0.04 0.93 0.89 2avtA1 LEU 45 HD23 0.19 -0.00 -0.20 -0.04 0.89 0.84 2avtA1 THR 46 H -0.06 0.62 0.42 -0.55 8.28 8.71 2avtA1 THR 46 HA 0.01 0.47 1.33 -0.75 4.39 5.44 2avtA1 THR 46 HB -0.18 -0.08 0.11 -0.04 4.32 4.13 2avtA1 THR 46 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 2avtA1 GLY 47 H 0.03 0.57 0.44 -0.55 8.43 8.92 2avtA1 GLY 47 HA2 0.06 0.20 0.84 -0.51 4.01 4.60 2avtA1 GLY 47 HA3 0.04 0.09 0.28 -0.51 4.01 3.91 2avtA1 SER 48 H 0.14 0.40 0.27 -0.55 8.46 8.72 2avtA1 SER 48 HA 0.03 0.20 0.80 -0.75 4.49 4.76 2avtA1 SER 48 HB2 0.00 -0.10 0.18 -0.04 3.95 3.99 2avtA1 SER 48 HB3 0.07 0.01 0.02 -0.04 3.93 3.98 2avtA1 ASN 49 H 0.00 0.28 0.38 -0.55 8.53 8.65 2avtA1 ASN 49 HA 0.01 0.21 1.01 -0.75 4.76 5.24 2avtA1 ASN 49 HB2 0.02 -0.05 0.24 -0.04 2.88 3.05 2avtA1 ASN 49 HB3 0.03 0.16 -0.08 -0.04 2.79 2.85 2avtA1 ASN 49 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.98 2avtA1 ASN 49 HD22 0.03 0.06 -0.12 -0.04 7.74 7.67 2avtA1 GLY 50 H -0.02 0.19 0.05 -0.55 8.43 8.10 2avtA1 GLY 50 HA2 -0.03 0.03 0.34 -0.51 4.01 3.85 2avtA1 GLY 50 HA3 -0.01 0.15 0.63 -0.51 4.01 4.26 2avtA1 GLN 51 H 0.00 -0.01 -0.41 -0.55 8.47 7.50 2avtA1 GLN 51 HA 0.01 0.20 0.91 -0.75 4.36 4.73 2avtA1 GLN 51 HB2 0.02 0.05 0.01 -0.04 2.15 2.18 2avtA1 GLN 51 HB3 0.02 -0.02 0.08 -0.04 2.02 2.07 2avtA1 GLN 51 HG2 0.05 -0.05 -0.00 -0.04 2.40 2.35 2avtA1 GLN 51 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 2avtA1 GLN 51 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 2avtA1 GLN 51 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2avtA1 ILE 52 H -0.01 0.02 0.20 -0.55 8.25 7.90 2avtA1 ILE 52 HA -0.09 0.33 1.08 -0.75 4.18 4.75 2avtA1 ILE 52 HB -0.50 0.14 0.15 -0.04 1.89 1.64 2avtA1 ILE 52 HG12 -0.01 -0.15 0.08 -0.04 1.49 1.36 2avtA1 ILE 52 HG13 -0.06 0.01 -0.18 -0.04 1.21 0.94 2avtA1 ILE 52 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2avtA1 ILE 52 HD13 0.08 0.05 -0.11 -0.04 0.88 0.85 2avtA1 SER 53 H -0.16 0.58 0.35 -0.55 8.46 8.69 2avtA1 SER 53 HA -0.01 0.30 1.06 -0.75 4.49 5.09 2avtA1 SER 53 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 2avtA1 SER 53 HB3 -0.01 0.05 -0.00 -0.04 3.93 3.93 2avtA1 ILE 54 H 0.04 0.75 0.42 -0.55 8.25 8.91 2avtA1 ILE 54 HA 0.12 0.28 1.21 -0.75 4.18 5.04 2avtA1 ILE 54 HB 0.06 0.01 0.23 -0.04 1.89 2.14 2avtA1 ILE 54 HG12 0.31 0.02 -0.05 -0.04 1.49 1.74 2avtA1 ILE 54 HG13 -0.01 -0.12 -0.31 -0.04 1.21 0.73 2avtA1 ILE 54 HG23 0.06 0.00 -0.21 -0.04 0.93 0.74 2avtA1 ILE 54 HD13 0.18 0.00 -0.09 -0.04 0.88 0.93 2avtA1 GLU 55 H 0.16 0.71 0.34 -0.55 8.60 9.26 2avtA1 GLU 55 HA 0.06 0.30 1.03 -0.75 4.29 4.92 2avtA1 GLU 55 HB2 0.18 -0.01 0.21 -0.04 2.09 2.43 2avtA1 GLU 55 HB3 0.09 -0.02 0.00 -0.04 1.99 2.02 2avtA1 GLU 55 HG2 0.04 0.03 -0.05 -0.04 2.34 2.33 2avtA1 GLU 55 HG3 0.09 -0.03 -0.20 -0.04 2.34 2.17 2avtA1 ASN 56 H 0.04 0.86 0.33 -0.55 8.53 9.22 2avtA1 ASN 56 HA 0.05 0.24 1.11 -0.75 4.76 5.41 2avtA1 ASN 56 HB2 0.01 -0.04 -0.08 -0.04 2.88 2.74 2avtA1 ASN 56 HB3 0.03 0.00 0.17 -0.04 2.79 2.95 2avtA1 ASN 56 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 2avtA1 ASN 56 HD22 0.01 0.14 0.08 -0.04 7.74 7.93 2avtA1 THR 57 H 0.08 0.72 0.34 -0.55 8.28 8.87 2avtA1 THR 57 HA 0.01 0.23 1.07 -0.75 4.39 4.94 2avtA1 THR 57 HB 0.12 0.04 0.12 -0.04 4.32 4.56 2avtA1 THR 57 HG23 0.02 -0.03 -0.44 -0.04 1.22 0.73 2avtA1 ILE 58 H -0.05 0.69 0.28 -0.55 8.25 8.62 2avtA1 ILE 58 HA -0.11 0.16 0.79 -0.75 4.18 4.26 2avtA1 ILE 58 HB -0.10 -0.12 0.24 -0.04 1.89 1.87 2avtA1 ILE 58 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 2avtA1 ILE 58 HG13 0.02 0.03 -0.09 -0.04 1.21 1.13 2avtA1 ILE 58 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 2avtA1 ILE 58 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 2avtA1 PRO 59 HA -0.05 0.18 0.69 -0.51 4.44 4.75 2avtA1 PRO 59 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 2avtA1 PRO 59 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2avtA1 PRO 59 HG2 -0.17 0.05 0.11 -0.04 2.03 1.98 2avtA1 PRO 59 HG3 -0.50 -0.00 0.07 -0.04 2.03 1.56 2avtA1 PRO 59 HD2 -0.26 0.06 0.27 -0.04 3.68 3.72 2avtA1 PRO 59 HD3 -0.50 0.28 0.12 -0.04 3.65 3.50 2avtA1 VAL 60 H -0.04 0.53 0.11 -0.55 8.24 8.30 2avtA1 VAL 60 HA -0.05 0.15 0.42 -0.75 4.13 3.90 2avtA1 VAL 60 HB -0.02 0.03 0.07 -0.04 2.12 2.15 2avtA1 VAL 60 HG13 -0.02 0.03 0.12 -0.04 0.97 1.06 2avtA1 VAL 60 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2avtA1 GLY 66 HA2 -0.01 0.03 1.41 -0.51 4.01 4.94 2avtA1 GLY 66 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 2avtA1 LEU 67 H -0.01 0.26 0.34 -0.55 8.37 8.41 2avtA1 LEU 67 HA 0.01 0.28 0.97 -0.75 4.35 4.85 2avtA1 LEU 67 HB2 -0.05 0.01 -0.07 -0.04 1.64 1.49 2avtA1 LEU 67 HB3 -0.05 0.08 0.10 -0.04 1.64 1.73 2avtA1 LEU 67 HG -0.06 -0.08 -0.41 -0.04 1.64 1.05 2avtA1 LEU 67 HD13 -0.11 0.03 -0.09 -0.04 0.93 0.73 2avtA1 LEU 67 HD23 -0.14 -0.02 -0.29 -0.04 0.89 0.40 2avtA1 LEU 68 H 0.05 0.66 0.32 -0.55 8.37 8.85 2avtA1 LEU 68 HA 0.01 0.16 0.95 -0.75 4.35 4.71 2avtA1 LEU 68 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 2avtA1 LEU 68 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 2avtA1 LEU 68 HG 0.02 -0.03 -0.31 -0.04 1.64 1.28 2avtA1 LEU 68 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2avtA1 LEU 68 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2avtA1 ILE 69 H 0.01 0.22 0.14 -0.55 8.25 8.06 2avtA1 ILE 69 HA 0.11 0.12 1.07 -0.75 4.18 4.73 2avtA1 ILE 69 HB -0.02 0.03 0.09 -0.04 1.89 1.95 2avtA1 ILE 69 HG12 -0.10 0.00 -0.13 -0.04 1.49 1.21 2avtA1 ILE 69 HG13 -0.06 -0.09 -0.29 -0.04 1.21 0.73 2avtA1 ILE 69 HG23 0.00 0.05 -0.31 -0.04 0.93 0.63 2avtA1 ILE 69 HD13 -0.14 0.02 -0.19 -0.04 0.88 0.53 2avtA1 THR 70 H 0.08 0.72 0.45 -0.55 8.28 8.97 2avtA1 THR 70 HA 0.02 0.12 0.86 -0.75 4.39 4.64 2avtA1 THR 70 HB 0.03 0.08 0.06 -0.04 4.32 4.45 2avtA1 THR 70 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2avtA1 SER 71 H 0.06 0.38 0.31 -0.55 8.46 8.66 2avtA1 SER 71 HA 0.02 0.10 0.68 -0.75 4.49 4.53 2avtA1 SER 71 HB2 0.01 -0.08 -0.16 -0.04 3.95 3.69 2avtA1 SER 71 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 2avtA1 PRO 72 HA 0.01 0.14 0.42 -0.51 4.44 4.49 2avtA1 PRO 72 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 2avtA1 PRO 72 HB3 -0.00 0.02 0.16 -0.04 2.02 2.16 2avtA1 PRO 72 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2avtA1 PRO 72 HG3 0.00 -0.02 -0.05 -0.04 2.03 1.92 2avtA1 PRO 72 HD2 0.01 0.15 0.17 -0.04 3.68 3.97 2avtA1 PRO 72 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 2avtA1 GLY 73 H 0.01 0.50 0.37 -0.55 8.43 8.76 2avtA1 GLY 73 HA2 0.02 0.04 0.35 -0.51 4.01 3.90 2avtA1 GLY 73 HA3 0.03 0.04 0.48 -0.51 4.01 4.05 2avtA1 ALA 74 H 0.03 0.25 0.24 -0.55 8.40 8.38 2avtA1 ALA 74 HA 0.00 0.41 0.98 -0.75 4.34 4.98 2avtA1 ALA 74 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 2avtA1 ILE 75 H -0.02 0.68 0.40 -0.55 8.25 8.76 2avtA1 ILE 75 HA 0.03 0.10 0.78 -0.75 4.18 4.33 2avtA1 ILE 75 HB 0.04 -0.02 -0.26 -0.04 1.89 1.62 2avtA1 ILE 75 HG12 -0.01 0.09 0.02 -0.04 1.49 1.55 2avtA1 ILE 75 HG13 0.09 0.01 0.07 -0.04 1.21 1.34 2avtA1 ILE 75 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.65 2avtA1 ILE 75 HD13 0.03 0.02 -0.26 -0.04 0.88 0.63 2avtA1 LEU 76 H -0.03 0.55 0.33 -0.55 8.37 8.68 2avtA1 LEU 76 HA -0.10 0.35 1.05 -0.75 4.35 4.90 2avtA1 LEU 76 HB2 -0.03 -0.12 0.04 -0.04 1.64 1.50 2avtA1 LEU 76 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.56 2avtA1 LEU 76 HG -0.03 -0.09 -0.40 -0.04 1.64 1.08 2avtA1 LEU 76 HD13 0.09 -0.00 -0.17 -0.04 0.93 0.81 2avtA1 LEU 76 HD23 -0.18 0.04 -0.14 -0.04 0.89 0.56 2avtA1 LEU 77 H -0.09 0.62 0.32 -0.55 8.37 8.67 2avtA1 LEU 77 HA -0.01 0.16 0.86 -0.75 4.35 4.61 2avtA1 LEU 77 HB2 -0.36 0.01 -0.05 -0.04 1.64 1.20 2avtA1 LEU 77 HB3 -0.11 0.02 -0.01 -0.04 1.64 1.50 2avtA1 LEU 77 HG -0.20 -0.08 -0.56 -0.04 1.64 0.76 2avtA1 LEU 77 HD13 -0.77 0.00 -0.17 -0.04 0.93 -0.05 2avtA1 LEU 77 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 2avtA1 GLU 78 H 0.11 0.20 0.14 -0.55 8.60 8.51 2avtA1 GLU 78 HA 0.08 0.12 0.42 -0.75 4.29 4.16 2avtA1 GLU 78 HB2 0.24 -0.04 0.18 -0.04 2.09 2.43 2avtA1 GLU 78 HB3 0.13 -0.02 0.03 -0.04 1.99 2.08 2avtA1 GLU 78 HG2 0.05 0.02 0.07 -0.04 2.34 2.43 2avtA1 GLU 78 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2avtA1 ALA 79 H 0.08 0.59 0.46 -0.55 8.40 8.98 2avtA1 ALA 79 HA 0.13 0.02 0.35 -0.75 4.34 4.09 2avtA1 ALA 79 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 2avtA1 SER 80 H 0.09 0.25 0.05 -0.55 8.46 8.30 2avtA1 SER 80 HA 0.04 0.09 0.38 -0.75 4.49 4.25 2avtA1 SER 80 HB2 0.08 -0.03 0.09 -0.04 3.95 4.05 2avtA1 SER 80 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 2avtA1 PHE 81 H 0.24 0.07 -0.36 -0.55 8.34 7.75 2avtA1 PHE 81 HA 0.02 0.07 0.40 -0.75 4.62 4.35 2avtA1 PHE 81 HB2 0.03 -0.01 0.05 -0.04 3.15 3.18 2avtA1 PHE 81 HB3 0.06 0.06 0.06 -0.04 3.06 3.20 2avtA1 PHE 81 HD2 0.04 -0.01 -0.00 -0.04 7.28 7.27 2avtA1 PHE 81 HE2 0.03 0.00 -0.01 -0.04 7.38 7.37 2avtA1 PHE 81 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2avtA1 PHE 82 H 0.24 0.63 -0.08 -0.55 8.34 8.58 2avtA1 PHE 82 HA -0.27 -0.01 0.33 -0.75 4.62 3.92 2avtA1 PHE 82 HB2 -0.00 -0.03 -0.01 -0.04 3.15 3.07 2avtA1 PHE 82 HB3 -0.04 0.11 0.06 -0.04 3.06 3.15 2avtA1 PHE 82 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.06 2avtA1 PHE 82 HE2 -0.05 0.01 -0.14 -0.04 7.38 7.15 2avtA1 PHE 82 HZ 0.32 -0.00 -0.15 -0.04 7.32 7.45 2avtA1 ILE 83 H -0.01 0.65 -0.14 -0.55 8.25 8.20 2avtA1 ILE 83 HA -0.45 -0.00 0.38 -0.75 4.18 3.36 2avtA1 ILE 83 HB -0.07 0.09 0.05 -0.04 1.89 1.92 2avtA1 ILE 83 HG12 -0.16 -0.06 -0.07 -0.04 1.49 1.15 2avtA1 ILE 83 HG13 0.01 0.12 0.01 -0.04 1.21 1.30 2avtA1 ILE 83 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.57 2avtA1 ILE 83 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.61 2avtA1 ASN 84 H -0.11 0.52 -0.18 -0.55 8.53 8.21 2avtA1 ASN 84 HA -0.11 0.03 0.41 -0.75 4.76 4.33 2avtA1 ASN 84 HB2 -0.08 0.08 0.11 -0.04 2.88 2.95 2avtA1 ASN 84 HB3 -0.06 -0.05 -0.02 -0.04 2.79 2.63 2avtA1 ASN 84 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.88 2avtA1 ASN 84 HD22 0.08 -0.07 -0.07 -0.04 7.74 7.65 2avtA1 ILE 85 H -0.32 0.47 -0.27 -0.55 8.25 7.58 2avtA1 ILE 85 HA -0.20 0.02 0.40 -0.75 4.18 3.65 2avtA1 ILE 85 HB -0.37 0.15 0.16 -0.04 1.89 1.78 2avtA1 ILE 85 HG12 -0.28 -0.05 -0.02 -0.04 1.49 1.10 2avtA1 ILE 85 HG13 -0.52 0.01 0.00 -0.04 1.21 0.66 2avtA1 ILE 85 HG23 -0.16 -0.02 -0.20 -0.04 0.93 0.51 2avtA1 ILE 85 HD13 -0.93 -0.02 -0.11 -0.04 0.88 -0.22 2avtA1 ILE 86 H -0.48 0.60 -0.05 -0.55 8.25 7.77 2avtA1 ILE 86 HA -0.22 -0.02 0.29 -0.75 4.18 3.47 2avtA1 ILE 86 HB -0.55 0.08 0.10 -0.04 1.89 1.48 2avtA1 ILE 86 HG12 -1.24 0.19 0.02 -0.04 1.49 0.42 2avtA1 ILE 86 HG13 -1.26 -0.05 -0.11 -0.04 1.21 -0.25 2avtA1 ILE 86 HG23 -0.25 -0.02 -0.20 -0.04 0.93 0.42 2avtA1 ILE 86 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 2avtA1 SER 87 H -0.23 0.59 -0.25 -0.55 8.46 8.02 2avtA1 SER 87 HA -0.13 -0.00 0.35 -0.75 4.49 3.95 2avtA1 SER 87 HB2 -0.12 0.07 0.04 -0.04 3.95 3.90 2avtA1 SER 87 HB3 -0.10 -0.08 0.06 -0.04 3.93 3.76 2avtA1 SER 88 H -0.13 0.36 -0.62 -0.55 8.46 7.53 2avtA1 SER 88 HA -0.06 0.09 0.72 -0.75 4.49 4.48 2avtA1 SER 88 HB2 -0.05 -0.14 0.09 -0.04 3.95 3.81 2avtA1 SER 88 HB3 -0.08 0.11 0.07 -0.04 3.93 4.00 2avtA1 LEU 89 H -0.09 0.34 -0.22 -0.55 8.37 7.86 2avtA1 LEU 89 HA -0.05 -0.00 0.42 -0.75 4.35 3.97 2avtA1 LEU 89 HB2 -0.05 0.14 0.07 -0.04 1.64 1.75 2avtA1 LEU 89 HB3 -0.04 -0.12 -0.02 -0.04 1.64 1.42 2avtA1 LEU 89 HG -0.09 0.25 -0.02 -0.04 1.64 1.73 2avtA1 LEU 89 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.68 2avtA1 LEU 89 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2avtA1 PRO 90 HA -0.02 0.15 0.51 -0.51 4.44 4.57 2avtA1 PRO 90 HB2 -0.02 -0.07 0.02 -0.04 2.28 2.17 2avtA1 PRO 90 HB3 -0.02 0.05 0.13 -0.04 2.02 2.13 2avtA1 PRO 90 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.99 2avtA1 PRO 90 HG3 -0.02 -0.05 0.18 -0.04 2.03 2.09 2avtA1 PRO 90 HD2 -0.03 0.08 0.23 -0.04 3.68 3.93 2avtA1 PRO 90 HD3 -0.03 0.15 0.25 -0.04 3.65 3.98 2avtA1 ASP 91 H -0.02 0.08 -0.10 -0.55 8.40 7.81 2avtA1 ASP 91 HA -0.01 0.19 0.77 -0.75 4.63 4.82 2avtA1 ASP 91 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 2avtA1 ASP 91 HB3 -0.01 -0.11 0.09 -0.04 2.70 2.63 2avtA1 ILE 92 H -0.01 0.10 0.19 -0.55 8.25 7.98 2avtA1 ILE 92 HA -0.01 0.10 0.41 -0.75 4.18 3.92 2avtA1 ILE 92 HB -0.00 -0.01 0.12 -0.04 1.89 1.95 2avtA1 ILE 92 HG12 -0.00 0.05 0.09 -0.04 1.49 1.59 2avtA1 ILE 92 HG13 -0.01 -0.03 0.17 -0.04 1.21 1.30 2avtA1 ILE 92 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 2avtA1 ILE 92 HD13 -0.00 0.00 0.06 -0.04 0.88 0.90 2avtA1 SER 93 H -0.01 0.03 -0.19 -0.55 8.46 7.74 2avtA1 SER 93 HA -0.00 0.25 1.22 -0.75 4.49 5.21 2avtA1 SER 93 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.88 2avtA1 SER 93 HB3 -0.00 0.00 -0.10 -0.04 3.93 3.78 2avtA1 ILE 94 H -0.02 0.73 0.37 -0.55 8.25 8.79 2avtA1 ILE 94 HA -0.03 0.30 1.12 -0.75 4.18 4.81 2avtA1 ILE 94 HB 0.01 -0.04 0.03 -0.04 1.89 1.85 2avtA1 ILE 94 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.29 2avtA1 ILE 94 HG13 0.01 -0.08 -0.37 -0.04 1.21 0.74 2avtA1 ILE 94 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 2avtA1 ILE 94 HD13 0.05 0.02 -0.08 -0.04 0.88 0.83 2avtA1 ASN 95 H -0.07 0.69 0.41 -0.55 8.53 9.01 2avtA1 ASN 95 HA -0.16 0.16 1.05 -0.75 4.76 5.06 2avtA1 ASN 95 HB2 -0.06 -0.03 0.06 -0.04 2.88 2.81 2avtA1 ASN 95 HB3 -0.07 -0.05 0.19 -0.04 2.79 2.82 2avtA1 ASN 95 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 2avtA1 ASN 95 HD22 -0.05 -0.04 -0.06 -0.04 7.74 7.56 2avtA1 VAL 96 H -0.42 0.86 0.40 -0.55 8.24 8.54 2avtA1 VAL 96 HA -0.17 0.23 0.97 -0.75 4.13 4.40 2avtA1 VAL 96 HB -1.29 -0.06 0.12 -0.04 2.12 0.85 2avtA1 VAL 96 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.57 2avtA1 VAL 96 HG23 -0.44 0.01 -0.23 -0.04 0.95 0.25 2avtA1 LYS 97 H -0.08 0.63 0.22 -0.55 8.42 8.63 2avtA1 LYS 97 HA -0.05 0.29 1.04 -0.75 4.32 4.84 2avtA1 LYS 97 HB2 -0.05 -0.05 -0.13 -0.04 1.87 1.59 2avtA1 LYS 97 HB3 -0.04 -0.06 0.11 -0.04 1.79 1.76 2avtA1 LYS 97 HG2 -0.02 0.09 -0.23 -0.04 1.46 1.26 2avtA1 LYS 97 HG3 -0.02 0.11 0.07 -0.04 1.46 1.58 2avtA1 LYS 97 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 2avtA1 LYS 97 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.48 2avtA1 LYS 97 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2avtA1 LYS 97 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 2avtA1 GLU 98 H -0.01 0.66 0.17 -0.55 8.60 8.87 2avtA1 GLU 98 HA -0.01 0.16 0.85 -0.75 4.29 4.54 2avtA1 GLU 98 HB2 0.01 -0.09 0.04 -0.04 2.09 2.01 2avtA1 GLU 98 HB3 0.00 0.01 0.16 -0.04 1.99 2.13 2avtA1 GLU 98 HG2 -0.04 0.05 -0.26 -0.04 2.34 2.05 2avtA1 GLU 98 HG3 -0.02 0.10 0.08 -0.04 2.34 2.46 2avtA1 ILE 99 H -0.02 0.66 0.32 -0.55 8.25 8.66 2avtA1 ILE 99 HA -0.02 0.20 0.81 -0.75 4.18 4.40 2avtA1 ILE 99 HB -0.02 -0.16 0.16 -0.04 1.89 1.83 2avtA1 ILE 99 HG12 -0.00 0.03 -0.17 -0.04 1.49 1.30 2avtA1 ILE 99 HG13 -0.01 0.16 -0.22 -0.04 1.21 1.10 2avtA1 ILE 99 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.70 2avtA1 ILE 99 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 2avtA1 GLU 100 H -0.03 0.11 0.12 -0.55 8.60 8.25 2avtA1 GLU 100 HA -0.08 0.03 0.40 -0.75 4.29 3.88 2avtA1 GLU 100 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.08 2avtA1 GLU 100 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 2avtA1 GLU 100 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 2avtA1 GLU 100 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.19 2avtA1 GLN 101 H -0.12 0.10 0.19 -0.55 8.47 8.10 2avtA1 GLN 101 HA -0.03 -0.00 0.36 -0.75 4.36 3.93 2avtA1 GLN 101 HB2 0.01 0.21 0.05 -0.04 2.15 2.38 2avtA1 GLN 101 HB3 0.04 0.02 0.18 -0.04 2.02 2.21 2avtA1 GLN 101 HG2 0.01 0.01 0.02 -0.04 2.40 2.39 2avtA1 GLN 101 HG3 -0.01 -0.14 -0.27 -0.04 2.39 1.92 2avtA1 GLN 101 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2avtA1 GLN 101 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2avtA1 HIS 102 H -0.39 0.06 -0.04 -0.55 8.41 7.49 2avtA1 HIS 102 HA 0.00 0.04 0.27 -0.75 4.63 4.19 2avtA1 HIS 102 HB2 0.00 0.26 -0.13 -0.04 3.26 3.35 2avtA1 HIS 102 HB3 -0.00 -0.06 -0.18 -0.04 3.20 2.92 2avtA1 HIS 102 HD2 -0.00 0.09 -0.02 -0.04 6.97 7.00 2avtA1 HIS 102 HE1 0.00 0.02 0.02 -0.04 7.75 7.76 2avtA1 GLN 103 H -0.01 0.31 -0.17 -0.55 8.47 8.05 2avtA1 GLN 103 HA 0.04 0.28 1.06 -0.75 4.36 4.98 2avtA1 GLN 103 HB2 0.01 -0.06 -0.09 -0.04 2.15 1.96 2avtA1 GLN 103 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.91 2avtA1 GLN 103 HG2 0.04 -0.04 -0.09 -0.04 2.40 2.26 2avtA1 GLN 103 HG3 0.03 0.16 -0.28 -0.04 2.39 2.25 2avtA1 GLN 103 HE21 0.01 -0.10 -0.07 -0.04 6.97 6.76 2avtA1 GLN 103 HE22 0.00 0.42 -0.04 -0.04 7.69 8.03 2avtA1 VAL 104 H 0.03 0.56 0.30 -0.55 8.24 8.58 2avtA1 VAL 104 HA 0.00 0.24 1.00 -0.75 4.13 4.62 2avtA1 VAL 104 HB 0.01 0.01 -0.22 -0.04 2.12 1.89 2avtA1 VAL 104 HG13 0.00 -0.01 -0.31 -0.04 0.97 0.61 2avtA1 VAL 104 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 2avtA1 VAL 105 H -0.01 0.93 0.29 -0.55 8.24 8.90 2avtA1 VAL 105 HA 0.01 0.12 0.83 -0.75 4.13 4.33 2avtA1 VAL 105 HB -0.02 0.01 0.15 -0.04 2.12 2.22 2avtA1 VAL 105 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 2avtA1 VAL 105 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 2avtA1 LEU 106 H 0.01 0.81 0.32 -0.55 8.37 8.96 2avtA1 LEU 106 HA -0.03 0.29 0.95 -0.75 4.35 4.82 2avtA1 LEU 106 HB2 0.01 -0.04 0.19 -0.04 1.64 1.76 2avtA1 LEU 106 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 2avtA1 LEU 106 HG 0.08 0.06 -0.10 -0.04 1.64 1.64 2avtA1 LEU 106 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 2avtA1 LEU 106 HD23 0.17 -0.01 -0.18 -0.04 0.89 0.83 2avtA1 THR 107 H -0.05 0.64 0.36 -0.55 8.28 8.68 2avtA1 THR 107 HA -0.02 0.35 1.15 -0.75 4.39 5.12 2avtA1 THR 107 HB -0.04 -0.07 0.15 -0.04 4.32 4.32 2avtA1 THR 107 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2avtA1 SER 108 H -0.02 0.70 0.17 -0.55 8.46 8.77 2avtA1 SER 108 HA -0.02 0.20 0.88 -0.75 4.49 4.80 2avtA1 SER 108 HB2 -0.02 0.05 -0.10 -0.04 3.95 3.83 2avtA1 SER 108 HB3 -0.03 -0.02 0.15 -0.04 3.93 4.00 2avtA1 GLY 109 H -0.02 0.18 0.14 -0.55 8.43 8.18 2avtA1 GLY 109 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 2avtA1 GLY 109 HA3 -0.01 0.02 0.58 -0.51 4.01 4.09 2avtA1 LYS 110 H -0.01 0.14 0.23 -0.55 8.42 8.22 2avtA1 LYS 110 HA -0.01 0.14 0.55 -0.75 4.32 4.25 2avtA1 LYS 110 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 2avtA1 LYS 110 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 2avtA1 LYS 110 HG2 -0.01 0.02 0.02 -0.04 1.46 1.46 2avtA1 LYS 110 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.29 2avtA1 LYS 110 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2avtA1 LYS 110 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2avtA1 LYS 110 HE2 -0.01 -0.07 0.08 -0.04 2.99 2.95 2avtA1 LYS 110 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 2avtA1 SER 111 H -0.01 0.35 -0.34 -0.55 8.46 7.91 2avtA1 SER 111 HA -0.01 0.14 0.90 -0.75 4.49 4.76 2avtA1 SER 111 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 2avtA1 SER 111 HB3 -0.02 0.09 0.20 -0.04 3.93 4.15 2avtA1 GLU 112 H -0.01 0.22 0.15 -0.55 8.60 8.42 2avtA1 GLU 112 HA -0.01 0.34 1.06 -0.75 4.29 4.93 2avtA1 GLU 112 HB2 -0.01 0.01 -0.10 -0.04 2.09 1.95 2avtA1 GLU 112 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 2avtA1 GLU 112 HG2 -0.00 -0.04 -0.40 -0.04 2.34 1.86 2avtA1 GLU 112 HG3 -0.01 0.04 -0.15 -0.04 2.34 2.18 2avtA1 ILE 113 H -0.01 0.76 0.27 -0.55 8.25 8.72 2avtA1 ILE 113 HA 0.01 0.14 0.98 -0.75 4.18 4.56 2avtA1 ILE 113 HB -0.01 0.01 0.09 -0.04 1.89 1.94 2avtA1 ILE 113 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.40 2avtA1 ILE 113 HG13 -0.01 -0.11 -0.42 -0.04 1.21 0.62 2avtA1 ILE 113 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2avtA1 ILE 113 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.71 2avtA1 THR 114 H 0.03 0.19 0.17 -0.55 8.28 8.12 2avtA1 THR 114 HA 0.03 0.32 1.11 -0.75 4.39 5.10 2avtA1 THR 114 HB 0.03 -0.02 0.08 -0.04 4.32 4.37 2avtA1 THR 114 HG23 0.02 0.00 -0.22 -0.04 1.22 0.99 2avtA1 LEU 115 H 0.06 0.63 0.35 -0.55 8.37 8.85 2avtA1 LEU 115 HA 0.12 0.16 1.00 -0.75 4.35 4.89 2avtA1 LEU 115 HB2 0.09 -0.04 0.03 -0.04 1.64 1.69 2avtA1 LEU 115 HB3 0.18 0.04 0.02 -0.04 1.64 1.83 2avtA1 LEU 115 HG 0.08 0.02 -0.30 -0.04 1.64 1.39 2avtA1 LEU 115 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 2avtA1 LEU 115 HD23 0.12 0.05 -0.12 -0.04 0.89 0.89 2avtA1 LYS 116 H 0.11 0.13 0.20 -0.55 8.42 8.30 2avtA1 LYS 116 HA 0.06 0.16 0.85 -0.75 4.32 4.62 2avtA1 LYS 116 HB2 0.05 -0.03 0.10 -0.04 1.87 1.94 2avtA1 LYS 116 HB3 0.05 -0.07 0.19 -0.04 1.79 1.92 2avtA1 LYS 116 HG2 0.03 -0.08 0.04 -0.04 1.46 1.40 2avtA1 LYS 116 HG3 0.04 0.01 -0.11 -0.04 1.46 1.36 2avtA1 LYS 116 HD2 0.07 0.28 0.21 -0.04 1.69 2.21 2avtA1 LYS 116 HD3 0.06 -0.06 0.10 -0.04 1.68 1.74 2avtA1 LYS 116 HE2 0.07 0.25 0.13 -0.04 2.99 3.40 2avtA1 LYS 116 HE3 0.04 -0.12 0.05 -0.04 2.99 2.92 2avtA1 GLY 117 H 0.07 0.85 0.49 -0.55 8.43 9.30 2avtA1 GLY 117 HA2 0.03 0.08 1.03 -0.51 4.01 4.64 2avtA1 GLY 117 HA3 0.03 -0.01 0.45 -0.51 4.01 3.96 2avtA1 LYS 118 H -0.02 0.53 0.40 -0.55 8.42 8.77 2avtA1 LYS 118 HA -0.15 0.20 1.03 -0.75 4.32 4.65 2avtA1 LYS 118 HB2 -0.04 -0.02 -0.02 -0.04 1.87 1.75 2avtA1 LYS 118 HB3 -0.09 -0.01 0.07 -0.04 1.79 1.72 2avtA1 LYS 118 HG2 -0.03 0.08 -0.10 -0.04 1.46 1.37 2avtA1 LYS 118 HG3 -0.01 -0.02 -0.32 -0.04 1.46 1.06 2avtA1 LYS 118 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 2avtA1 LYS 118 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2avtA1 LYS 118 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2avtA1 LYS 118 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2avtA1 ASP 119 H -0.46 0.15 0.17 -0.55 8.40 7.72 2avtA1 ASP 119 HA -0.21 0.11 0.53 -0.75 4.63 4.31 2avtA1 ASP 119 HB2 -0.63 0.06 0.16 -0.04 2.71 2.26 2avtA1 ASP 119 HB3 -0.18 -0.01 0.10 -0.04 2.70 2.58 2avtA1 VAL 120 H -0.00 0.23 0.14 -0.55 8.24 8.06 2avtA1 VAL 120 HA 0.00 0.13 0.28 -0.75 4.13 3.78 2avtA1 VAL 120 HB 0.00 0.06 -0.03 -0.04 2.12 2.11 2avtA1 VAL 120 HG13 -0.03 0.04 -0.25 -0.04 0.97 0.69 2avtA1 VAL 120 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2avtA1 ASP 121 H -0.00 0.03 -0.34 -0.55 8.40 7.53 2avtA1 ASP 121 HA 0.02 0.14 0.34 -0.75 4.63 4.38 2avtA1 ASP 121 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 2avtA1 ASP 121 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2avtA1 GLN 122 H 0.01 0.30 -0.64 -0.55 8.47 7.60 2avtA1 GLN 122 HA -0.00 0.08 0.51 -0.75 4.36 4.19 2avtA1 GLN 122 HB2 0.01 0.10 -0.02 -0.04 2.15 2.19 2avtA1 GLN 122 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 2avtA1 GLN 122 HG2 -0.03 -0.00 -0.05 -0.04 2.40 2.28 2avtA1 GLN 122 HG3 -0.05 -0.03 -0.02 -0.04 2.39 2.24 2avtA1 GLN 122 HE21 -0.07 0.03 0.04 -0.04 6.97 6.93 2avtA1 GLN 122 HE22 -0.11 -0.09 0.06 -0.04 7.69 7.51 2avtA1 TYR 123 H 0.13 0.49 -0.28 -0.55 8.29 8.08 2avtA1 TYR 123 HA -0.02 0.08 0.53 -0.75 4.56 4.40 2avtA1 TYR 123 HB2 -0.03 -0.11 0.02 -0.04 3.06 2.90 2avtA1 TYR 123 HB3 -0.02 0.01 -0.05 -0.04 2.98 2.88 2avtA1 TYR 123 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.94 2avtA1 TYR 123 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.75 2avtA1 PRO 124 HA -0.09 0.02 0.41 -0.51 4.44 4.26 2avtA1 PRO 124 HB2 -0.16 0.09 -0.06 -0.04 2.28 2.12 2avtA1 PRO 124 HB3 -0.17 -0.01 0.05 -0.04 2.02 1.84 2avtA1 PRO 124 HG2 -0.55 0.03 -0.03 -0.04 2.03 1.43 2avtA1 PRO 124 HG3 -0.40 -0.01 -0.01 -0.04 2.03 1.57 2avtA1 PRO 124 HD2 -1.68 0.08 0.11 -0.04 3.68 2.15 2avtA1 PRO 124 HD3 -0.43 0.12 0.12 -0.04 3.65 3.43 2avtA1 ARG 125 H -0.04 0.05 0.10 -0.55 8.46 8.02 2avtA1 ARG 125 HA 0.02 0.10 0.46 -0.75 4.34 4.17 2avtA1 ARG 125 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 2avtA1 ARG 125 HB3 -0.02 0.03 0.01 -0.04 1.80 1.78 2avtA1 ARG 125 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2avtA1 ARG 125 HG3 -0.00 0.06 0.00 -0.04 1.67 1.69 2avtA1 ARG 125 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2avtA1 ARG 125 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2avtA1 LEU 126 H -0.04 0.09 0.06 -0.55 8.37 7.93 2avtA1 LEU 126 HA -0.14 0.11 0.43 -0.75 4.35 3.99 2avtA1 LEU 126 HB2 -0.11 0.01 0.00 -0.04 1.64 1.51 2avtA1 LEU 126 HB3 -0.16 -0.05 -0.12 -0.04 1.64 1.27 2avtA1 LEU 126 HG -0.57 -0.01 -0.17 -0.04 1.64 0.86 2avtA1 LEU 126 HD13 -0.89 -0.07 -0.30 -0.04 0.93 -0.37 2avtA1 LEU 126 HD23 -0.28 0.01 -0.13 -0.04 0.89 0.45 2avtA1 GLN 127 H -0.16 0.17 0.01 -0.55 8.47 7.95 2avtA1 GLN 127 HA -0.05 0.05 0.50 -0.75 4.36 4.10 2avtA1 GLN 127 HB2 -0.05 0.02 0.06 -0.04 2.15 2.14 2avtA1 GLN 127 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.02 2avtA1 GLN 127 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 2avtA1 GLN 127 HG3 0.01 0.09 -0.11 -0.04 2.39 2.33 2avtA1 GLN 127 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2avtA1 GLN 127 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2avtA1 GLU 128 H -0.03 0.17 0.07 -0.55 8.60 8.26 2avtA1 GLU 128 HA 0.03 0.04 0.24 -0.75 4.29 3.85 2avtA1 GLU 128 HB2 0.00 -0.04 -0.02 -0.04 2.09 1.99 2avtA1 GLU 128 HB3 0.01 0.00 -0.06 -0.04 1.99 1.90 2avtA1 GLU 128 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.20 2avtA1 GLU 128 HG3 -0.03 0.18 0.04 -0.04 2.34 2.49 2avtA1 VAL 129 H 0.12 0.21 0.04 -0.55 8.24 8.06 2avtA1 VAL 129 HA 0.05 0.13 0.81 -0.75 4.13 4.37 2avtA1 VAL 129 HB 0.08 -0.03 -0.06 -0.04 2.12 2.06 2avtA1 VAL 129 HG13 0.05 0.07 -0.34 -0.04 0.97 0.70 2avtA1 VAL 129 HG23 0.18 0.02 -0.33 -0.04 0.95 0.77 2avtA1 SER 130 H 0.01 0.14 0.07 -0.55 8.46 8.13 2avtA1 SER 130 HA -0.06 -0.02 0.36 -0.75 4.49 4.01 2avtA1 SER 130 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 2avtA1 SER 130 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2avtA1 THR 131 H -0.16 0.08 0.12 -0.55 8.28 7.77 2avtA1 THR 131 HA -1.37 0.24 0.67 -0.75 4.39 3.18 2avtA1 THR 131 HB -0.18 -0.05 0.07 -0.04 4.32 4.12 2avtA1 THR 131 HG23 -0.38 0.00 0.07 -0.04 1.22 0.87 2avtA1 GLU 132 H 0.03 0.07 -0.40 -0.55 8.60 7.76 2avtA1 GLU 132 HA 0.10 0.15 0.81 -0.75 4.29 4.60 2avtA1 GLU 132 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 2avtA1 GLU 132 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 2avtA1 GLU 132 HG2 0.06 0.05 -0.13 -0.04 2.34 2.27 2avtA1 GLU 132 HG3 0.05 -0.04 0.08 -0.04 2.34 2.39 2avtA1 ASN 133 H 0.10 0.08 0.12 -0.55 8.53 8.28 2avtA1 ASN 133 HA 0.05 0.02 0.37 -0.75 4.76 4.45 2avtA1 ASN 133 HB2 0.09 0.16 0.01 -0.04 2.88 3.10 2avtA1 ASN 133 HB3 0.05 -0.01 0.13 -0.04 2.79 2.92 2avtA1 ASN 133 HD21 0.03 -0.02 0.02 -0.04 7.03 7.01 2avtA1 ASN 133 HD22 0.03 0.06 0.06 -0.04 7.74 7.85 2avtA1 PRO 134 HA -0.50 0.23 0.53 -0.51 4.44 4.20 2avtA1 PRO 134 HB2 -0.36 -0.01 -0.14 -0.04 2.28 1.73 2avtA1 PRO 134 HB3 -0.35 0.06 -0.12 -0.04 2.02 1.58 2avtA1 PRO 134 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.98 2avtA1 PRO 134 HG3 0.05 0.04 -0.00 -0.04 2.03 2.07 2avtA1 PRO 134 HD2 0.04 0.03 0.18 -0.04 3.68 3.89 2avtA1 PRO 134 HD3 0.17 0.11 -0.01 -0.04 3.65 3.88 2avtA1 LEU 135 H -0.36 0.56 0.32 -0.55 8.37 8.35 2avtA1 LEU 135 HA -0.07 0.11 0.74 -0.75 4.35 4.38 2avtA1 LEU 135 HB2 -0.00 0.04 0.07 -0.04 1.64 1.71 2avtA1 LEU 135 HB3 -0.13 0.06 0.23 -0.04 1.64 1.76 2avtA1 LEU 135 HG -0.07 -0.04 -0.42 -0.04 1.64 1.07 2avtA1 LEU 135 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2avtA1 LEU 135 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.74 2avtA1 ILE 136 H -0.07 0.19 0.13 -0.55 8.25 7.95 2avtA1 ILE 136 HA -0.12 0.29 1.04 -0.75 4.18 4.63 2avtA1 ILE 136 HB -0.05 -0.03 0.13 -0.04 1.89 1.89 2avtA1 ILE 136 HG12 -0.09 0.02 -0.20 -0.04 1.49 1.17 2avtA1 ILE 136 HG13 -0.08 0.08 -0.15 -0.04 1.21 1.02 2avtA1 ILE 136 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 2avtA1 ILE 136 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 2avtA1 LEU 137 H -0.09 0.62 0.33 -0.55 8.37 8.67 2avtA1 LEU 137 HA -0.09 0.14 0.96 -0.75 4.35 4.61 2avtA1 LEU 137 HB2 -0.09 0.02 -0.02 -0.04 1.64 1.52 2avtA1 LEU 137 HB3 -0.12 -0.00 -0.01 -0.04 1.64 1.47 2avtA1 LEU 137 HG -0.09 -0.01 -0.43 -0.04 1.64 1.07 2avtA1 LEU 137 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 2avtA1 LEU 137 HD23 -0.14 0.05 -0.07 -0.04 0.89 0.69 2avtA1 LYS 138 H -0.08 0.13 0.17 -0.55 8.42 8.08 2avtA1 LYS 138 HA -0.04 0.18 0.72 -0.75 4.32 4.42 2avtA1 LYS 138 HB2 -0.06 -0.09 0.17 -0.04 1.87 1.85 2avtA1 LYS 138 HB3 -0.04 0.02 0.15 -0.04 1.79 1.88 2avtA1 LYS 138 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 2avtA1 LYS 138 HG3 -0.05 -0.00 0.08 -0.04 1.46 1.44 2avtA1 LYS 138 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 2avtA1 LYS 138 HD3 -0.03 0.03 0.05 -0.04 1.68 1.68 2avtA1 LYS 138 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 2avtA1 LYS 138 HE3 -0.03 0.00 0.02 -0.04 2.99 2.93 2avtA1 THR 139 H -0.03 0.81 0.40 -0.55 8.28 8.92 2avtA1 THR 139 HA 0.03 0.04 0.36 -0.75 4.39 4.06 2avtA1 THR 139 HB -0.01 0.09 0.14 -0.04 4.32 4.49 2avtA1 THR 139 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.96 2avtA1 LYS 140 H -0.02 0.20 -0.00 -0.55 8.42 8.05 2avtA1 LYS 140 HA -0.01 0.12 0.38 -0.75 4.32 4.06 2avtA1 LYS 140 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 2avtA1 LYS 140 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2avtA1 LYS 140 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 2avtA1 LYS 140 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 2avtA1 LYS 140 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2avtA1 LYS 140 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 2avtA1 LYS 140 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2avtA1 LYS 140 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 2avtA1 LEU 141 H -0.05 0.09 -0.49 -0.55 8.37 7.38 2avtA1 LEU 141 HA -0.07 0.10 0.46 -0.75 4.35 4.08 2avtA1 LEU 141 HB2 -0.08 -0.02 0.07 -0.04 1.64 1.56 2avtA1 LEU 141 HB3 -0.10 0.10 0.12 -0.04 1.64 1.72 2avtA1 LEU 141 HG -0.18 0.03 -0.33 -0.04 1.64 1.11 2avtA1 LEU 141 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 2avtA1 LEU 141 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 2avtA1 LEU 142 H -0.06 0.49 -0.09 -0.55 8.37 8.16 2avtA1 LEU 142 HA -0.13 0.01 0.36 -0.75 4.35 3.84 2avtA1 LEU 142 HB2 -0.11 0.09 0.05 -0.04 1.64 1.63 2avtA1 LEU 142 HB3 -0.06 0.10 0.03 -0.04 1.64 1.67 2avtA1 LEU 142 HG -0.71 -0.00 -0.11 -0.04 1.64 0.77 2avtA1 LEU 142 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 2avtA1 LEU 142 HD23 -0.28 0.00 -0.12 -0.04 0.89 0.45 2avtA1 LYS 143 H 0.02 0.63 -0.16 -0.55 8.42 8.35 2avtA1 LYS 143 HA 0.05 0.02 0.34 -0.75 4.32 3.96 2avtA1 LYS 143 HB2 0.02 0.05 0.06 -0.04 1.87 1.95 2avtA1 LYS 143 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.72 2avtA1 LYS 143 HG2 0.15 -0.06 -0.02 -0.04 1.46 1.49 2avtA1 LYS 143 HG3 0.12 0.13 -0.03 -0.04 1.46 1.64 2avtA1 LYS 143 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.50 2avtA1 LYS 143 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2avtA1 LYS 143 HE2 -0.06 -0.01 0.09 -0.04 2.99 2.97 2avtA1 LYS 143 HE3 -0.03 -0.07 -0.10 -0.04 2.99 2.76 2avtA1 SER 144 H -0.04 0.33 -0.47 -0.55 8.46 7.73 2avtA1 SER 144 HA -0.05 0.04 0.45 -0.75 4.49 4.17 2avtA1 SER 144 HB2 -0.06 0.05 0.13 -0.04 3.95 4.03 2avtA1 SER 144 HB3 -0.08 0.13 0.17 -0.04 3.93 4.10 2avtA1 ILE 145 H -0.08 0.48 -0.14 -0.55 8.25 7.96 2avtA1 ILE 145 HA -0.11 0.03 0.36 -0.75 4.18 3.71 2avtA1 ILE 145 HB -0.04 0.14 0.12 -0.04 1.89 2.07 2avtA1 ILE 145 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 2avtA1 ILE 145 HG13 -0.10 0.15 0.04 -0.04 1.21 1.26 2avtA1 ILE 145 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.78 2avtA1 ILE 145 HD13 -0.13 -0.03 -0.13 -0.04 0.88 0.54 2avtA1 ILE 146 H -0.05 0.50 -0.21 -0.55 8.25 7.94 2avtA1 ILE 146 HA -0.02 -0.02 0.39 -0.75 4.18 3.78 2avtA1 ILE 146 HB -0.00 0.13 0.11 -0.04 1.89 2.09 2avtA1 ILE 146 HG12 -0.08 -0.08 -0.04 -0.04 1.49 1.25 2avtA1 ILE 146 HG13 -0.11 0.20 0.04 -0.04 1.21 1.30 2avtA1 ILE 146 HG23 0.03 0.01 -0.28 -0.04 0.93 0.65 2avtA1 ILE 146 HD13 -0.19 0.03 -0.10 -0.04 0.88 0.57 2avtA1 ALA 147 H -0.00 0.58 -0.09 -0.55 8.40 8.34 2avtA1 ALA 147 HA 0.09 -0.02 0.36 -0.75 4.34 4.01 2avtA1 ALA 147 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2avtA1 GLU 148 H -0.04 0.21 -0.76 -0.55 8.60 7.48 2avtA1 GLU 148 HA 0.22 0.17 0.75 -0.75 4.29 4.67 2avtA1 GLU 148 HB2 -0.33 0.06 0.05 -0.04 2.09 1.83 2avtA1 GLU 148 HB3 -0.97 -0.09 0.02 -0.04 1.99 0.91 2avtA1 GLU 148 HG2 -0.40 0.10 0.01 -0.04 2.34 2.01 2avtA1 GLU 148 HG3 -0.24 0.35 0.05 -0.04 2.34 2.46 2avtA1 THR 149 H -0.00 0.28 -0.06 -0.55 8.28 7.95 2avtA1 THR 149 HA -0.24 0.23 1.07 -0.75 4.39 4.70 2avtA1 THR 149 HB -0.08 -0.07 -0.11 -0.04 4.32 4.02 2avtA1 THR 149 HG23 -0.00 0.01 -0.30 -0.04 1.22 0.89 2avtA1 ALA 150 H -0.00 0.60 0.18 -0.55 8.40 8.63 2avtA1 ALA 150 HA -0.03 0.01 0.35 -0.75 4.34 3.91 2avtA1 ALA 150 HB3 0.06 -0.00 0.05 -0.04 1.41 1.48 2avtA1 PHE 151 H 0.21 0.17 -0.27 -0.55 8.34 7.91 2avtA1 PHE 151 HA 0.02 0.04 0.27 -0.75 4.62 4.20 2avtA1 PHE 151 HB2 0.02 -0.03 -0.02 -0.04 3.15 3.08 2avtA1 PHE 151 HB3 0.02 -0.00 -0.01 -0.04 3.06 3.03 2avtA1 PHE 151 HD2 0.02 -0.01 -0.33 -0.04 7.28 6.91 2avtA1 PHE 151 HE2 0.05 0.01 -0.18 -0.04 7.38 7.22 2avtA1 PHE 151 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.27 2avtA1 ALA 152 H -0.78 0.30 -0.55 -0.55 8.40 6.82 2avtA1 ALA 152 HA -0.17 0.04 0.41 -0.75 4.34 3.86 2avtA1 ALA 152 HB3 -0.43 0.01 -0.09 -0.04 1.41 0.86 2avtA1 ALA 153 H -0.10 0.34 -0.26 -0.55 8.40 7.83 2avtA1 ALA 153 HA -0.00 0.02 0.40 -0.75 4.34 4.01 2avtA1 ALA 153 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 2avtA1 SER 154 H 0.03 0.88 0.34 -0.55 8.46 9.16 2avtA1 SER 154 HA 0.04 0.05 0.67 -0.75 4.49 4.50 2avtA1 SER 154 HB2 0.02 0.01 0.21 -0.04 3.95 4.15 2avtA1 SER 154 HB3 0.02 0.00 -0.13 -0.04 3.93 3.78 2avtA1 LEU 155 H 0.05 0.05 0.19 -0.55 8.37 8.12 2avtA1 LEU 155 HA 0.04 0.19 0.67 -0.75 4.35 4.50 2avtA1 LEU 155 HB2 0.05 -0.06 0.08 -0.04 1.64 1.68 2avtA1 LEU 155 HB3 0.05 -0.03 0.04 -0.04 1.64 1.65 2avtA1 LEU 155 HG 0.06 0.12 -0.04 -0.04 1.64 1.73 2avtA1 LEU 155 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2avtA1 LEU 155 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 2avtA1 GLN 156 H 0.05 -0.00 0.05 -0.55 8.47 8.03 2avtA1 GLN 156 HA 0.04 0.00 0.42 -0.75 4.36 4.07 2avtA1 GLN 156 HB2 0.04 0.05 0.11 -0.04 2.15 2.30 2avtA1 GLN 156 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 2avtA1 GLN 156 HG2 0.06 -0.07 0.15 -0.04 2.40 2.50 2avtA1 GLN 156 HG3 0.07 0.07 0.07 -0.04 2.39 2.56 2avtA1 GLN 156 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 2avtA1 GLN 156 HE22 0.07 0.04 0.03 -0.04 7.69 7.79 2avtA1 GLU 157 H 0.03 0.13 0.21 -0.55 8.60 8.43 2avtA1 GLU 157 HA 0.02 0.17 0.32 -0.75 4.29 4.05 2avtA1 GLU 157 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 2avtA1 GLU 157 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2avtA1 GLU 157 HG2 0.03 0.09 0.09 -0.04 2.34 2.51 2avtA1 GLU 157 HG3 0.02 -0.03 0.04 -0.04 2.34 2.34 2avtA1 SER 158 H 0.02 -0.01 -0.34 -0.55 8.46 7.58 2avtA1 SER 158 HA 0.01 0.04 0.31 -0.75 4.49 4.09 2avtA1 SER 158 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 2avtA1 SER 158 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 2avtA1 ARG 159 H 0.01 0.26 -0.53 -0.55 8.46 7.65 2avtA1 ARG 159 HA -0.01 0.21 0.89 -0.75 4.34 4.69 2avtA1 ARG 159 HB2 -0.02 -0.01 -0.12 -0.04 1.90 1.72 2avtA1 ARG 159 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.84 2avtA1 ARG 159 HG2 -0.04 -0.16 -0.14 -0.04 1.67 1.29 2avtA1 ARG 159 HG3 -0.04 0.06 0.03 -0.04 1.67 1.68 2avtA1 ARG 159 HD2 -0.06 0.02 -0.03 -0.04 3.22 3.12 2avtA1 ARG 159 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.05 2avtA1 PRO 160 HA 0.02 0.09 0.39 -0.51 4.44 4.43 2avtA1 PRO 160 HB2 0.01 -0.02 0.14 -0.04 2.28 2.37 2avtA1 PRO 160 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 2avtA1 PRO 160 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2avtA1 PRO 160 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 2avtA1 PRO 160 HD2 -0.00 0.03 0.19 -0.04 3.68 3.86 2avtA1 PRO 160 HD3 0.00 0.40 -0.09 -0.04 3.65 3.91 2avtA1 ILE 161 H 0.01 0.15 -0.08 -0.55 8.25 7.78 2avtA1 ILE 161 HA 0.07 0.06 0.24 -0.75 4.18 3.80 2avtA1 ILE 161 HB 0.04 0.01 -0.14 -0.04 1.89 1.76 2avtA1 ILE 161 HG12 -0.08 0.08 -0.05 -0.04 1.49 1.40 2avtA1 ILE 161 HG13 -0.04 -0.11 -0.05 -0.04 1.21 0.97 2avtA1 ILE 161 HG23 0.02 0.02 -0.21 -0.04 0.93 0.72 2avtA1 ILE 161 HD13 -0.18 0.01 -0.11 -0.04 0.88 0.57 2avtA1 LEU 162 H -0.01 0.20 -0.37 -0.55 8.37 7.64 2avtA1 LEU 162 HA 0.08 0.09 0.58 -0.75 4.35 4.34 2avtA1 LEU 162 HB2 -0.01 0.14 0.09 -0.04 1.64 1.82 2avtA1 LEU 162 HB3 -0.01 0.03 0.24 -0.04 1.64 1.87 2avtA1 LEU 162 HG -0.11 -0.06 -0.00 -0.04 1.64 1.43 2avtA1 LEU 162 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 2avtA1 LEU 162 HD23 -0.23 0.01 -0.02 -0.04 0.89 0.60 2avtA1 THR 163 H 0.05 0.60 -0.24 -0.55 8.28 8.14 2avtA1 THR 163 HA 0.04 0.49 0.63 -0.75 4.39 4.80 2avtA1 THR 163 HB 0.05 0.02 0.10 -0.04 4.32 4.44 2avtA1 THR 163 HG23 0.04 -0.05 0.08 -0.04 1.22 1.26 2avtA1 GLY 164 H 0.09 0.30 -0.31 -0.55 8.43 7.97 2avtA1 GLY 164 HA2 0.05 -0.04 0.85 -0.51 4.01 4.35 2avtA1 GLY 164 HA3 0.05 -0.07 -0.02 -0.51 4.01 3.46 2avtA1 VAL 165 H 0.02 0.55 0.25 -0.55 8.24 8.52 2avtA1 VAL 165 HA -0.04 0.21 0.90 -0.75 4.13 4.44 2avtA1 VAL 165 HB 0.00 -0.07 0.10 -0.04 2.12 2.11 2avtA1 VAL 165 HG13 -0.04 0.00 -0.27 -0.04 0.97 0.62 2avtA1 VAL 165 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 2avtA1 HIS 166 H -0.23 0.83 0.43 -0.55 8.41 8.89 2avtA1 HIS 166 HA -0.34 0.19 0.89 -0.75 4.63 4.61 2avtA1 HIS 166 HB2 -1.87 0.00 0.12 -0.04 3.26 1.48 2avtA1 HIS 166 HB3 -0.57 -0.09 0.22 -0.04 3.20 2.72 2avtA1 HIS 166 HD2 -0.20 0.49 0.07 -0.04 6.97 7.29 2avtA1 HIS 166 HE1 -0.02 -0.05 -0.07 -0.04 7.75 7.57 2avtA1 ILE 167 H -0.00 0.66 0.39 -0.55 8.25 8.76 2avtA1 ILE 167 HA -0.33 0.35 1.19 -0.75 4.18 4.64 2avtA1 ILE 167 HB 0.16 -0.08 0.10 -0.04 1.89 2.02 2avtA1 ILE 167 HG12 0.01 0.09 -0.26 -0.04 1.49 1.29 2avtA1 ILE 167 HG13 0.10 -0.03 -0.10 -0.04 1.21 1.13 2avtA1 ILE 167 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2avtA1 ILE 167 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 2avtA1 VAL 168 H -0.63 0.80 0.42 -0.55 8.24 8.29 2avtA1 VAL 168 HA -0.73 0.21 1.10 -0.75 4.13 3.96 2avtA1 VAL 168 HB -0.49 -0.05 0.09 -0.04 2.12 1.63 2avtA1 VAL 168 HG13 -0.35 0.00 -0.07 -0.04 0.97 0.51 2avtA1 VAL 168 HG23 -0.75 -0.02 -0.19 -0.04 0.95 -0.05 2avtA1 LEU 169 H -1.24 0.70 0.36 -0.55 8.37 7.65 2avtA1 LEU 169 HA -0.42 0.35 1.05 -0.75 4.35 4.58 2avtA1 LEU 169 HB2 -0.73 0.00 -0.06 -0.04 1.64 0.81 2avtA1 LEU 169 HB3 -0.75 -0.13 0.23 -0.04 1.64 0.95 2avtA1 LEU 169 HG -0.09 -0.17 -0.41 -0.04 1.64 0.93 2avtA1 LEU 169 HD13 0.11 0.05 -0.47 -0.04 0.93 0.59 2avtA1 LEU 169 HD23 0.28 0.13 -0.26 -0.04 0.89 1.00 2avtA1 SER 170 H -0.20 0.88 0.34 -0.55 8.46 8.93 2avtA1 SER 170 HA -0.22 0.14 1.03 -0.75 4.49 4.69 2avtA1 SER 170 HB2 -0.13 -0.03 0.08 -0.04 3.95 3.83 2avtA1 SER 170 HB3 -0.18 0.04 -0.02 -0.04 3.93 3.73 2avtA1 ASN 171 H -0.18 0.20 0.20 -0.55 8.53 8.20 2avtA1 ASN 171 HA -0.11 0.06 0.36 -0.75 4.76 4.32 2avtA1 ASN 171 HB2 -0.03 0.08 0.10 -0.04 2.88 2.99 2avtA1 ASN 171 HB3 -0.01 0.05 0.21 -0.04 2.79 3.00 2avtA1 ASN 171 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 2avtA1 ASN 171 HD22 -0.04 0.04 -0.12 -0.04 7.74 7.58 2avtA1 HIS 172 H -0.29 0.05 -0.38 -0.55 8.41 7.25 2avtA1 HIS 172 HA -0.01 0.26 0.19 -0.75 4.63 4.32 2avtA1 HIS 172 HB2 -0.01 0.17 -0.17 -0.04 3.26 3.22 2avtA1 HIS 172 HB3 0.00 -0.09 0.12 -0.04 3.20 3.19 2avtA1 HIS 172 HD2 -0.01 0.02 -0.17 -0.04 6.97 6.77 2avtA1 HIS 172 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2avtA1 LYS 173 H 0.01 0.22 -0.52 -0.55 8.42 7.57 2avtA1 LYS 173 HA 0.07 0.12 0.67 -0.75 4.32 4.42 2avtA1 LYS 173 HB2 0.03 0.05 0.03 -0.04 1.87 1.95 2avtA1 LYS 173 HB3 0.05 0.04 -0.33 -0.04 1.79 1.51 2avtA1 LYS 173 HG2 0.02 0.13 -0.00 -0.04 1.46 1.57 2avtA1 LYS 173 HG3 0.02 -0.04 -0.30 -0.04 1.46 1.09 2avtA1 LYS 173 HD2 0.02 0.05 -0.06 -0.04 1.69 1.65 2avtA1 LYS 173 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 2avtA1 LYS 173 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2avtA1 LYS 173 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2avtA1 ASP 174 H -0.02 0.55 0.25 -0.55 8.40 8.63 2avtA1 ASP 174 HA 0.03 0.17 0.91 -0.75 4.63 4.98 2avtA1 ASP 174 HB2 -0.06 -0.05 0.22 -0.04 2.71 2.78 2avtA1 ASP 174 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 2avtA1 PHE 175 H 0.15 0.84 0.50 -0.55 8.34 9.28 2avtA1 PHE 175 HA -0.13 0.21 0.96 -0.75 4.62 4.91 2avtA1 PHE 175 HB2 0.01 -0.03 -0.03 -0.04 3.15 3.06 2avtA1 PHE 175 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.15 2avtA1 PHE 175 HD2 0.10 -0.02 -0.26 -0.04 7.28 7.06 2avtA1 PHE 175 HE2 0.12 -0.00 -0.17 -0.04 7.38 7.28 2avtA1 PHE 175 HZ 0.06 -0.01 -0.14 -0.04 7.32 7.19 2avtA1 LYS 176 H -0.60 0.76 0.46 -0.55 8.42 8.49 2avtA1 LYS 176 HA -0.06 0.35 1.20 -0.75 4.32 5.05 2avtA1 LYS 176 HB2 -0.15 -0.03 -0.07 -0.04 1.87 1.58 2avtA1 LYS 176 HB3 -0.31 -0.06 0.14 -0.04 1.79 1.53 2avtA1 LYS 176 HG2 -0.17 0.03 -0.32 -0.04 1.46 0.96 2avtA1 LYS 176 HG3 -0.08 0.04 -0.04 -0.04 1.46 1.34 2avtA1 LYS 176 HD2 -0.07 -0.01 -0.12 -0.04 1.69 1.45 2avtA1 LYS 176 HD3 -0.10 -0.02 -0.07 -0.04 1.68 1.45 2avtA1 LYS 176 HE2 -0.27 -0.00 -0.06 -0.04 2.99 2.62 2avtA1 LYS 176 HE3 -0.26 0.04 -0.13 -0.04 2.99 2.60 2avtA1 ALA 177 H -0.03 0.62 0.36 -0.55 8.40 8.80 2avtA1 ALA 177 HA -0.19 0.31 1.10 -0.75 4.34 4.80 2avtA1 ALA 177 HB3 0.08 -0.02 0.05 -0.04 1.41 1.47 2avtA1 VAL 178 H -0.14 0.86 0.39 -0.55 8.24 8.80 2avtA1 VAL 178 HA -0.03 0.39 1.18 -0.75 4.13 4.92 2avtA1 VAL 178 HB -0.04 -0.07 -0.09 -0.04 2.12 1.88 2avtA1 VAL 178 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 2avtA1 VAL 178 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 2avtA1 ALA 179 H -0.03 0.60 0.45 -0.55 8.40 8.88 2avtA1 ALA 179 HA 0.06 0.13 0.86 -0.75 4.34 4.64 2avtA1 ALA 179 HB3 -0.08 0.02 0.00 -0.04 1.41 1.31 2avtA1 THR 180 H 0.08 0.37 0.26 -0.55 8.28 8.45 2avtA1 THR 180 HA -0.07 0.26 0.86 -0.75 4.39 4.68 2avtA1 THR 180 HB -0.00 0.01 -0.08 -0.04 4.32 4.21 2avtA1 THR 180 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2avtA1 ASP 181 H -0.07 0.36 0.38 -0.55 8.40 8.52 2avtA1 ASP 181 HA -0.01 0.15 0.86 -0.75 4.63 4.88 2avtA1 ASP 181 HB2 0.10 -0.10 0.18 -0.04 2.71 2.84 2avtA1 ASP 181 HB3 -0.00 0.38 -0.11 -0.04 2.70 2.92 2avtA1 SER 182 H -0.09 0.14 -0.06 -0.55 8.46 7.90 2avtA1 SER 182 HA -0.13 0.03 0.26 -0.75 4.49 3.89 2avtA1 SER 182 HB2 -0.19 0.00 0.17 -0.04 3.95 3.90 2avtA1 SER 182 HB3 -0.14 -0.03 -0.05 -0.04 3.93 3.67 2avtA1 HIS 183 H -0.07 -0.23 -0.26 -0.55 8.41 7.30 2avtA1 HIS 183 HA 0.03 0.17 0.72 -0.75 4.63 4.79 2avtA1 HIS 183 HB2 -0.17 -0.04 0.03 -0.04 3.26 3.04 2avtA1 HIS 183 HB3 0.10 -0.03 0.05 -0.04 3.20 3.27 2avtA1 HIS 183 HD2 0.14 -0.02 0.14 -0.04 6.97 7.19 2avtA1 HIS 183 HE1 0.06 -0.09 0.03 -0.04 7.75 7.71 2avtA1 ARG 184 H -0.11 -0.00 0.25 -0.55 8.46 8.04 2avtA1 ARG 184 HA -0.15 0.26 0.89 -0.75 4.34 4.59 2avtA1 ARG 184 HB2 -0.19 0.12 0.18 -0.04 1.90 1.97 2avtA1 ARG 184 HB3 -0.42 -0.02 -0.03 -0.04 1.80 1.29 2avtA1 ARG 184 HG2 -0.34 -0.13 0.08 -0.04 1.67 1.23 2avtA1 ARG 184 HG3 -0.19 0.09 -0.12 -0.04 1.67 1.41 2avtA1 ARG 184 HD2 -0.48 -0.01 -0.01 -0.04 3.22 2.68 2avtA1 ARG 184 HD3 -1.83 -0.06 -0.05 -0.04 3.22 1.25 2avtA1 MET 185 H -0.13 0.74 0.49 -0.55 8.47 9.02 2avtA1 MET 185 HA -0.10 0.28 1.10 -0.75 4.52 5.06 2avtA1 MET 185 HB2 -0.06 -0.07 -0.14 -0.04 2.15 1.84 2avtA1 MET 185 HB3 -0.08 -0.04 0.03 -0.04 2.03 1.89 2avtA1 MET 185 HG2 -0.04 0.02 -0.26 -0.04 2.63 2.31 2avtA1 MET 185 HG3 -0.01 0.07 -0.02 -0.04 2.56 2.56 2avtA1 MET 185 HE3 -0.04 -0.01 -0.20 -0.04 2.10 1.81 2avtA1 SER 186 H -0.08 0.65 0.47 -0.55 8.46 8.96 2avtA1 SER 186 HA -0.04 0.15 1.10 -0.75 4.49 4.95 2avtA1 SER 186 HB2 -0.15 -0.05 -0.01 -0.04 3.95 3.69 2avtA1 SER 186 HB3 -0.15 -0.07 0.25 -0.04 3.93 3.92 2avtA1 GLN 187 H 0.07 0.76 0.44 -0.55 8.47 9.19 2avtA1 GLN 187 HA 0.04 0.32 1.21 -0.75 4.36 5.19 2avtA1 GLN 187 HB2 0.00 -0.06 -0.08 -0.04 2.15 1.97 2avtA1 GLN 187 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2avtA1 GLN 187 HG2 0.03 0.03 -0.36 -0.04 2.40 2.07 2avtA1 GLN 187 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 2avtA1 GLN 187 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 2avtA1 GLN 187 HE22 -0.02 -0.02 -0.12 -0.04 7.69 7.48 2avtA1 ARG 188 H 0.06 0.66 0.41 -0.55 8.46 9.03 2avtA1 ARG 188 HA 0.14 0.29 1.14 -0.75 4.34 5.15 2avtA1 ARG 188 HB2 -0.01 0.03 -0.05 -0.04 1.90 1.83 2avtA1 ARG 188 HB3 0.07 -0.05 0.18 -0.04 1.80 1.96 2avtA1 ARG 188 HG2 -0.04 -0.06 -0.07 -0.04 1.67 1.46 2avtA1 ARG 188 HG3 0.05 0.01 -0.28 -0.04 1.67 1.41 2avtA1 ARG 188 HD2 0.06 0.18 -0.02 -0.04 3.22 3.40 2avtA1 ARG 188 HD3 -0.18 -0.00 -0.06 -0.04 3.22 2.94 2avtA1 LEU 189 H 0.08 0.53 0.35 -0.55 8.37 8.78 2avtA1 LEU 189 HA 0.09 0.36 1.19 -0.75 4.35 5.23 2avtA1 LEU 189 HB2 0.04 -0.04 0.15 -0.04 1.64 1.75 2avtA1 LEU 189 HB3 0.03 -0.00 0.06 -0.04 1.64 1.69 2avtA1 LEU 189 HG 0.03 0.01 -0.10 -0.04 1.64 1.54 2avtA1 LEU 189 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2avtA1 LEU 189 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 2avtA1 ILE 190 H 0.15 0.73 0.43 -0.55 8.25 9.01 2avtA1 ILE 190 HA 0.02 0.11 0.82 -0.75 4.18 4.38 2avtA1 ILE 190 HB -0.04 -0.02 -0.02 -0.04 1.89 1.77 2avtA1 ILE 190 HG12 -0.04 0.04 0.02 -0.04 1.49 1.47 2avtA1 ILE 190 HG13 0.02 -0.02 -0.65 -0.04 1.21 0.52 2avtA1 ILE 190 HG23 -0.10 -0.02 -0.18 -0.04 0.93 0.59 2avtA1 ILE 190 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.53 2avtA1 THR 191 H 0.00 0.21 0.17 -0.55 8.28 8.11 2avtA1 THR 191 HA 0.04 0.23 1.06 -0.75 4.39 4.96 2avtA1 THR 191 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 2avtA1 THR 191 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 2avtA1 LEU 192 H 0.04 0.71 0.28 -0.55 8.37 8.86 2avtA1 LEU 192 HA -0.02 -0.01 0.49 -0.75 4.35 4.05 2avtA1 LEU 192 HB2 0.04 0.05 0.05 -0.04 1.64 1.75 2avtA1 LEU 192 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 2avtA1 LEU 192 HG 0.11 0.12 -0.01 -0.04 1.64 1.82 2avtA1 LEU 192 HD13 0.14 0.01 -0.07 -0.04 0.93 0.97 2avtA1 LEU 192 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.71 2avtA1 ASP 193 H -0.02 0.08 0.22 -0.55 8.40 8.13 2avtA1 ASP 193 HA -0.00 0.13 0.55 -0.75 4.63 4.55 2avtA1 ASP 193 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 2avtA1 ASP 193 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 2avtA1 ASN 194 H -0.00 0.07 -0.00 -0.55 8.53 8.05 2avtA1 ASN 194 HA -0.00 0.16 0.94 -0.75 4.76 5.10 2avtA1 ASN 194 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.89 2avtA1 ASN 194 HB3 -0.00 0.08 0.04 -0.04 2.79 2.87 2avtA1 ASN 194 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.94 2avtA1 ASN 194 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2avtA1 THR 195 H 0.00 0.06 0.11 -0.55 8.28 7.91 2avtA1 THR 195 HA 0.05 0.33 0.55 -0.75 4.39 4.56 2avtA1 THR 195 HB 0.00 0.01 0.04 -0.04 4.32 4.34 2avtA1 THR 195 HG23 0.01 -0.00 0.00 -0.04 1.22 1.20 2avtA1 SER 196 H 0.12 0.67 0.34 -0.55 8.46 9.05 2avtA1 SER 196 HA 0.05 0.07 0.70 -0.75 4.49 4.55 2avtA1 SER 196 HB2 0.05 0.06 -0.18 -0.04 3.95 3.84 2avtA1 SER 196 HB3 0.12 -0.01 -0.05 -0.04 3.93 3.95 2avtA1 ALA 197 H 0.08 0.12 0.09 -0.55 8.40 8.15 2avtA1 ALA 197 HA 0.28 -0.06 0.39 -0.75 4.34 4.19 2avtA1 ALA 197 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 2avtA1 ASP 198 H -0.01 -0.01 0.20 -0.55 8.40 8.04 2avtA1 ASP 198 HA -0.12 0.12 0.51 -0.75 4.63 4.39 2avtA1 ASP 198 HB2 -0.16 -0.05 0.15 -0.04 2.71 2.60 2avtA1 ASP 198 HB3 -0.21 0.11 0.19 -0.04 2.70 2.75 2avtA1 PHE 199 H -0.46 0.41 0.43 -0.55 8.34 8.16 2avtA1 PHE 199 HA -0.27 0.08 0.56 -0.75 4.62 4.23 2avtA1 PHE 199 HB2 -0.86 -0.02 0.05 -0.04 3.15 2.28 2avtA1 PHE 199 HB3 -0.75 0.18 -0.26 -0.04 3.06 2.19 2avtA1 PHE 199 HD2 -0.22 0.13 -0.20 -0.04 7.28 6.95 2avtA1 PHE 199 HE2 -0.00 0.02 -0.23 -0.04 7.38 7.12 2avtA1 PHE 199 HZ 0.03 -0.00 -0.23 -0.04 7.32 7.08 2avtA1 MET 200 H 0.01 0.23 0.06 -0.55 8.47 8.22 2avtA1 MET 200 HA -0.18 0.22 0.84 -0.75 4.52 4.65 2avtA1 MET 200 HB2 -0.14 0.02 -0.07 -0.04 2.15 1.92 2avtA1 MET 200 HB3 -0.02 -0.03 0.12 -0.04 2.03 2.05 2avtA1 MET 200 HG2 0.19 0.04 -0.18 -0.04 2.63 2.64 2avtA1 MET 200 HG3 0.10 0.02 0.02 -0.04 2.56 2.66 2avtA1 MET 200 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 2avtA1 VAL 201 H 0.13 0.66 0.36 -0.55 8.24 8.84 2avtA1 VAL 201 HA 0.11 0.23 0.99 -0.75 4.13 4.71 2avtA1 VAL 201 HB 0.15 0.01 0.07 -0.04 2.12 2.31 2avtA1 VAL 201 HG13 0.22 -0.02 -0.18 -0.04 0.97 0.94 2avtA1 VAL 201 HG23 0.28 -0.00 -0.11 -0.04 0.95 1.07 2avtA1 VAL 202 H 0.08 0.31 0.21 -0.55 8.24 8.29 2avtA1 VAL 202 HA 0.01 0.30 0.89 -0.75 4.13 4.57 2avtA1 VAL 202 HB 0.04 0.13 0.17 -0.04 2.12 2.42 2avtA1 VAL 202 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.75 2avtA1 VAL 202 HG23 -0.11 -0.02 -0.20 -0.04 0.95 0.58 2avtA1 LEU 203 H 0.04 0.59 0.25 -0.55 8.37 8.70 2avtA1 LEU 203 HA 0.09 0.26 1.02 -0.75 4.35 4.96 2avtA1 LEU 203 HB2 0.11 -0.03 -0.05 -0.04 1.64 1.64 2avtA1 LEU 203 HB3 0.09 -0.04 0.06 -0.04 1.64 1.71 2avtA1 LEU 203 HG 0.14 0.06 -0.14 -0.04 1.64 1.67 2avtA1 LEU 203 HD13 0.14 0.02 -0.04 -0.04 0.93 1.02 2avtA1 LEU 203 HD23 0.25 -0.02 -0.13 -0.04 0.89 0.96 2avtA1 PRO 204 HA 0.06 0.12 0.31 -0.51 4.44 4.42 2avtA1 PRO 204 HB2 0.08 -0.15 0.12 -0.04 2.28 2.28 2avtA1 PRO 204 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 2avtA1 PRO 204 HG2 0.06 0.11 0.09 -0.04 2.03 2.24 2avtA1 PRO 204 HG3 0.06 0.03 0.03 -0.04 2.03 2.11 2avtA1 PRO 204 HD2 0.09 0.12 0.24 -0.04 3.68 4.10 2avtA1 PRO 204 HD3 0.07 0.18 0.38 -0.04 3.65 4.24 2avtA1 SER 205 H 0.05 0.60 0.36 -0.55 8.46 8.92 2avtA1 SER 205 HA 0.05 0.04 0.43 -0.75 4.49 4.26 2avtA1 SER 205 HB2 0.04 -0.05 0.04 -0.04 3.95 3.94 2avtA1 SER 205 HB3 0.03 0.10 0.16 -0.04 3.93 4.18 2avtA1 LYS 206 H 0.06 0.16 -0.15 -0.55 8.42 7.93 2avtA1 LYS 206 HA 0.07 0.09 0.39 -0.75 4.32 4.12 2avtA1 LYS 206 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 2avtA1 LYS 206 HB3 0.07 -0.01 -0.00 -0.04 1.79 1.81 2avtA1 LYS 206 HG2 0.08 0.01 -0.15 -0.04 1.46 1.35 2avtA1 LYS 206 HG3 0.07 0.01 0.03 -0.04 1.46 1.52 2avtA1 LYS 206 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2avtA1 LYS 206 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 2avtA1 LYS 206 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2avtA1 LYS 206 HE3 0.05 0.03 -0.04 -0.04 2.99 3.00 2avtA1 SER 207 H 0.10 0.19 -0.34 -0.55 8.46 7.85 2avtA1 SER 207 HA 0.19 0.04 0.33 -0.75 4.49 4.29 2avtA1 SER 207 HB2 0.14 0.24 0.03 -0.04 3.95 4.32 2avtA1 SER 207 HB3 0.21 -0.00 -0.00 -0.04 3.93 4.09 2avtA1 LEU 208 H 0.10 0.35 -0.41 -0.55 8.37 7.86 2avtA1 LEU 208 HA 0.04 0.05 0.46 -0.75 4.35 4.15 2avtA1 LEU 208 HB2 0.04 0.18 0.12 -0.04 1.64 1.95 2avtA1 LEU 208 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 2avtA1 LEU 208 HG 0.07 0.07 -0.13 -0.04 1.64 1.61 2avtA1 LEU 208 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 2avtA1 LEU 208 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2avtA1 ARG 209 H 0.08 0.44 -0.10 -0.55 8.46 8.33 2avtA1 ARG 209 HA 0.06 0.02 0.37 -0.75 4.34 4.04 2avtA1 ARG 209 HB2 0.07 0.13 0.10 -0.04 1.90 2.17 2avtA1 ARG 209 HB3 0.06 -0.03 0.00 -0.04 1.80 1.79 2avtA1 ARG 209 HG2 0.07 -0.04 -0.01 -0.04 1.67 1.65 2avtA1 ARG 209 HG3 0.07 0.03 -0.02 -0.04 1.67 1.70 2avtA1 ARG 209 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 2avtA1 ARG 209 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.16 2avtA1 GLU 210 H 0.14 0.39 -0.38 -0.55 8.60 8.21 2avtA1 GLU 210 HA 0.07 0.05 0.38 -0.75 4.29 4.04 2avtA1 GLU 210 HB2 0.38 0.14 0.03 -0.04 2.09 2.60 2avtA1 GLU 210 HB3 0.30 -0.02 -0.07 -0.04 1.99 2.16 2avtA1 GLU 210 HG2 0.13 0.15 -0.01 -0.04 2.34 2.56 2avtA1 GLU 210 HG3 0.15 -0.02 -0.07 -0.04 2.34 2.36 2avtA1 PHE 211 H 0.09 0.30 -0.38 -0.55 8.34 7.80 2avtA1 PHE 211 HA -0.94 0.00 0.34 -0.75 4.62 3.27 2avtA1 PHE 211 HB2 -0.62 0.02 0.08 -0.04 3.15 2.59 2avtA1 PHE 211 HB3 -0.30 0.25 0.15 -0.04 3.06 3.12 2avtA1 PHE 211 HD2 -0.68 0.03 -0.19 -0.04 7.28 6.40 2avtA1 PHE 211 HE2 -0.55 -0.02 -0.12 -0.04 7.38 6.64 2avtA1 PHE 211 HZ -0.50 -0.04 -0.13 -0.04 7.32 6.61 2avtA1 SER 212 H 0.09 0.38 -0.23 -0.55 8.46 8.16 2avtA1 SER 212 HA -0.03 0.02 0.33 -0.75 4.49 4.06 2avtA1 SER 212 HB2 0.04 0.17 0.08 -0.04 3.95 4.20 2avtA1 SER 212 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 2avtA1 ALA 213 H -0.05 0.26 -0.39 -0.55 8.40 7.68 2avtA1 ALA 213 HA -0.05 0.03 0.44 -0.75 4.34 4.01 2avtA1 ALA 213 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2avtA1 VAL 214 H -0.22 0.45 -0.22 -0.55 8.24 7.70 2avtA1 VAL 214 HA -0.18 0.07 0.52 -0.75 4.13 3.80 2avtA1 VAL 214 HB -0.57 0.02 0.07 -0.04 2.12 1.60 2avtA1 VAL 214 HG13 -0.40 -0.04 -0.18 -0.04 0.97 0.31 2avtA1 VAL 214 HG23 0.05 0.09 -0.04 -0.04 0.95 1.01 2avtA1 PHE 215 H -0.36 0.59 -0.04 -0.55 8.34 7.97 2avtA1 PHE 215 HA -0.22 0.00 0.75 -0.75 4.62 4.39 2avtA1 PHE 215 HB2 -0.83 0.08 0.08 -0.04 3.15 2.44 2avtA1 PHE 215 HB3 -0.33 -0.01 -0.05 -0.04 3.06 2.63 2avtA1 PHE 215 HD2 -0.92 0.09 -0.01 -0.04 7.28 6.40 2avtA1 PHE 215 HE2 -0.26 -0.06 -0.07 -0.04 7.38 6.95 2avtA1 PHE 215 HZ 0.10 0.13 -0.23 -0.04 7.32 7.28 2avtA1 THR 216 H -0.07 0.12 0.11 -0.55 8.28 7.88 2avtA1 THR 216 HA -0.05 0.21 0.45 -0.75 4.39 4.24 2avtA1 THR 216 HB -0.04 -0.15 0.06 -0.04 4.32 4.15 2avtA1 THR 216 HG23 -0.07 0.06 -0.01 -0.04 1.22 1.16 2avtA1 ASP 217 H -0.03 0.18 0.13 -0.55 8.40 8.13 2avtA1 ASP 217 HA -0.01 0.16 0.31 -0.75 4.63 4.33 2avtA1 ASP 217 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 2avtA1 ASP 217 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 2avtA1 ASP 218 H -0.02 0.06 -0.38 -0.55 8.40 7.52 2avtA1 ASP 218 HA -0.01 0.08 0.40 -0.75 4.63 4.35 2avtA1 ASP 218 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 2avtA1 ASP 218 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 2avtA1 ILE 219 H 0.01 0.50 -0.51 -0.55 8.25 7.69 2avtA1 ILE 219 HA 0.02 0.02 0.71 -0.75 4.18 4.18 2avtA1 ILE 219 HB 0.06 0.24 0.10 -0.04 1.89 2.24 2avtA1 ILE 219 HG12 0.06 -0.04 0.00 -0.04 1.49 1.47 2avtA1 ILE 219 HG13 0.04 -0.06 -0.06 -0.04 1.21 1.09 2avtA1 ILE 219 HG23 0.07 -0.05 -0.12 -0.04 0.93 0.79 2avtA1 ILE 219 HD13 0.14 -0.02 0.05 -0.04 0.88 1.01 2avtA1 GLU 220 H 0.00 0.18 0.17 -0.55 8.60 8.40 2avtA1 GLU 220 HA -0.01 0.07 0.38 -0.75 4.29 3.98 2avtA1 GLU 220 HB2 -0.01 0.05 0.20 -0.04 2.09 2.30 2avtA1 GLU 220 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2avtA1 GLU 220 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 2avtA1 GLU 220 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 2avtA1 THR 221 H -0.01 0.17 0.06 -0.55 8.28 7.95 2avtA1 THR 221 HA -0.04 0.02 1.01 -0.75 4.39 4.62 2avtA1 THR 221 HB -0.05 0.17 -0.01 -0.04 4.32 4.39 2avtA1 THR 221 HG23 -0.03 -0.05 -0.26 -0.04 1.22 0.83 2avtA1 VAL 222 H -0.06 0.63 0.33 -0.55 8.24 8.59 2avtA1 VAL 222 HA -0.05 0.23 0.91 -0.75 4.13 4.47 2avtA1 VAL 222 HB -0.10 0.01 -0.04 -0.04 2.12 1.95 2avtA1 VAL 222 HG13 -0.49 -0.02 -0.30 -0.04 0.97 0.11 2avtA1 VAL 222 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 2avtA1 GLU 223 H -0.03 0.78 0.41 -0.55 8.60 9.21 2avtA1 GLU 223 HA -0.22 0.18 0.85 -0.75 4.29 4.34 2avtA1 GLU 223 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 2avtA1 GLU 223 HB3 -0.45 -0.00 -0.04 -0.04 1.99 1.46 2avtA1 GLU 223 HG2 -0.08 -0.01 -0.11 -0.04 2.34 2.10 2avtA1 GLU 223 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.20 2avtA1 VAL 224 H -0.44 0.66 0.36 -0.55 8.24 8.27 2avtA1 VAL 224 HA -0.52 0.36 1.17 -0.75 4.13 4.38 2avtA1 VAL 224 HB -0.41 -0.06 0.14 -0.04 2.12 1.76 2avtA1 VAL 224 HG13 -1.12 -0.00 -0.15 -0.04 0.97 -0.34 2avtA1 VAL 224 HG23 -0.23 0.01 -0.15 -0.04 0.95 0.54 2avtA1 PHE 225 H -0.34 0.69 0.38 -0.55 8.34 8.52 2avtA1 PHE 225 HA -0.11 0.19 0.99 -0.75 4.62 4.93 2avtA1 PHE 225 HB2 -0.17 -0.10 0.04 -0.04 3.15 2.88 2avtA1 PHE 225 HB3 -0.06 0.19 0.04 -0.04 3.06 3.18 2avtA1 PHE 225 HD2 -0.09 0.12 -0.18 -0.04 7.28 7.10 2avtA1 PHE 225 HE2 -0.04 0.01 -0.38 -0.04 7.38 6.94 2avtA1 PHE 225 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.13 2avtA1 PHE 226 H 0.29 0.23 0.21 -0.55 8.34 8.52 2avtA1 PHE 226 HA -0.04 0.24 1.23 -0.75 4.62 5.29 2avtA1 PHE 226 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.12 2avtA1 PHE 226 HB3 -0.02 0.08 0.06 -0.04 3.06 3.13 2avtA1 PHE 226 HD2 -0.13 0.04 -0.06 -0.04 7.28 7.09 2avtA1 PHE 226 HE2 -0.44 0.01 -0.13 -0.04 7.38 6.79 2avtA1 PHE 226 HZ -1.37 -0.02 -0.15 -0.04 7.32 5.74 2avtA1 SER 227 H 0.15 0.61 0.38 -0.55 8.46 9.06 2avtA1 SER 227 HA 0.10 0.11 0.68 -0.75 4.49 4.62 2avtA1 SER 227 HB2 0.07 -0.01 0.19 -0.04 3.95 4.16 2avtA1 SER 227 HB3 0.08 0.02 -0.10 -0.04 3.93 3.89 2avtA1 PRO 228 HA 0.07 0.14 0.56 -0.51 4.44 4.70 2avtA1 PRO 228 HB2 0.04 0.01 0.09 -0.04 2.28 2.38 2avtA1 PRO 228 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2avtA1 PRO 228 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 2avtA1 PRO 228 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2avtA1 PRO 228 HD2 0.05 0.08 0.25 -0.04 3.68 4.01 2avtA1 PRO 228 HD3 0.06 0.14 0.24 -0.04 3.65 4.05 2avtA1 SER 229 H 0.05 0.06 -0.03 -0.55 8.46 8.00 2avtA1 SER 229 HA 0.05 0.21 0.79 -0.75 4.49 4.79 2avtA1 SER 229 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 2avtA1 SER 229 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 2avtA1 GLN 230 H 0.07 0.06 -0.12 -0.55 8.47 7.93 2avtA1 GLN 230 HA 0.07 0.21 0.70 -0.75 4.36 4.58 2avtA1 GLN 230 HB2 0.13 -0.01 -0.00 -0.04 2.15 2.23 2avtA1 GLN 230 HB3 0.08 0.06 -0.07 -0.04 2.02 2.05 2avtA1 GLN 230 HG2 0.06 -0.13 -0.34 -0.04 2.40 1.95 2avtA1 GLN 230 HG3 0.10 -0.04 -0.16 -0.04 2.39 2.24 2avtA1 GLN 230 HE21 -0.04 0.20 0.03 -0.04 6.97 7.12 2avtA1 GLN 230 HE22 0.09 -0.07 -0.23 -0.04 7.69 7.44 2avtA1 ILE 231 H 0.05 0.49 0.33 -0.55 8.25 8.56 2avtA1 ILE 231 HA -0.22 0.25 1.05 -0.75 4.18 4.51 2avtA1 ILE 231 HB -0.20 -0.02 -0.04 -0.04 1.89 1.59 2avtA1 ILE 231 HG12 -1.03 0.00 -0.29 -0.04 1.49 0.13 2avtA1 ILE 231 HG13 -1.11 0.14 0.00 -0.04 1.21 0.20 2avtA1 ILE 231 HG23 0.07 0.01 0.00 -0.04 0.93 0.97 2avtA1 ILE 231 HD13 -0.67 -0.03 -0.13 -0.04 0.88 0.01 2avtA1 LEU 232 H -0.30 0.69 0.32 -0.55 8.37 8.53 2avtA1 LEU 232 HA -0.20 0.29 1.08 -0.75 4.35 4.78 2avtA1 LEU 232 HB2 -0.42 -0.03 -0.09 -0.04 1.64 1.06 2avtA1 LEU 232 HB3 -0.07 -0.01 0.09 -0.04 1.64 1.60 2avtA1 LEU 232 HG 0.03 -0.01 -0.39 -0.04 1.64 1.22 2avtA1 LEU 232 HD13 -0.76 0.03 -0.17 -0.04 0.93 -0.01 2avtA1 LEU 232 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.48 2avtA1 PHE 233 H 0.33 0.86 0.38 -0.55 8.34 9.37 2avtA1 PHE 233 HA -0.06 0.21 0.95 -0.75 4.62 4.96 2avtA1 PHE 233 HB2 0.39 -0.01 0.18 -0.04 3.15 3.66 2avtA1 PHE 233 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 2avtA1 PHE 233 HD2 0.08 0.08 -0.08 -0.04 7.28 7.32 2avtA1 PHE 233 HE2 -0.15 -0.01 -0.13 -0.04 7.38 7.04 2avtA1 PHE 233 HZ -0.18 -0.02 -0.12 -0.04 7.32 6.96 2avtA1 ARG 234 H 0.07 0.64 0.35 -0.55 8.46 8.97 2avtA1 ARG 234 HA 0.27 0.33 1.24 -0.75 4.34 5.43 2avtA1 ARG 234 HB2 0.15 -0.06 -0.19 -0.04 1.90 1.76 2avtA1 ARG 234 HB3 0.24 -0.06 0.09 -0.04 1.80 2.03 2avtA1 ARG 234 HG2 0.11 0.27 -0.11 -0.04 1.67 1.90 2avtA1 ARG 234 HG3 0.11 0.01 0.01 -0.04 1.67 1.76 2avtA1 ARG 234 HD2 0.04 -0.00 -0.08 -0.04 3.22 3.14 2avtA1 ARG 234 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.06 2avtA1 SER 235 H 0.27 0.64 0.34 -0.55 8.46 9.16 2avtA1 SER 235 HA 0.07 0.20 0.90 -0.75 4.49 4.90 2avtA1 SER 235 HB2 0.13 -0.08 0.26 -0.04 3.95 4.22 2avtA1 SER 235 HB3 0.34 0.08 0.07 -0.04 3.93 4.38 2avtA1 GLU 236 H -0.02 0.13 0.20 -0.55 8.60 8.36 2avtA1 GLU 236 HA -0.12 0.12 0.44 -0.75 4.29 3.98 2avtA1 GLU 236 HB2 -0.28 -0.05 0.19 -0.04 2.09 1.91 2avtA1 GLU 236 HB3 -0.65 0.05 0.03 -0.04 1.99 1.39 2avtA1 GLU 236 HG2 -0.07 -0.03 0.10 -0.04 2.34 2.31 2avtA1 GLU 236 HG3 -0.10 0.02 0.07 -0.04 2.34 2.28 2avtA1 HIS 237 H -0.03 -0.01 -0.01 -0.55 8.41 7.82 2avtA1 HIS 237 HA 0.03 0.28 1.04 -0.75 4.63 5.23 2avtA1 HIS 237 HB2 0.01 -0.03 0.09 -0.04 3.26 3.29 2avtA1 HIS 237 HB3 0.01 0.25 0.29 -0.04 3.20 3.71 2avtA1 HIS 237 HD2 0.01 0.01 -0.07 -0.04 6.97 6.87 2avtA1 HIS 237 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2avtA1 ILE 238 H 0.11 -0.03 -0.13 -0.55 8.25 7.65 2avtA1 ILE 238 HA 0.07 0.42 1.28 -0.75 4.18 5.19 2avtA1 ILE 238 HB -0.01 -0.12 0.07 -0.04 1.89 1.78 2avtA1 ILE 238 HG12 -0.06 0.10 -0.09 -0.04 1.49 1.39 2avtA1 ILE 238 HG13 0.02 -0.21 -0.29 -0.04 1.21 0.69 2avtA1 ILE 238 HG23 -0.29 0.02 -0.27 -0.04 0.93 0.35 2avtA1 ILE 238 HD13 -0.28 0.01 -0.04 -0.04 0.88 0.53 2avtA1 SER 239 H 0.13 0.71 0.33 -0.55 8.46 9.08 2avtA1 SER 239 HA 0.17 0.23 1.04 -0.75 4.49 5.18 2avtA1 SER 239 HB2 0.20 -0.03 0.19 -0.04 3.95 4.27 2avtA1 SER 239 HB3 0.06 -0.01 -0.01 -0.04 3.93 3.93 2avtA1 PHE 240 H 0.38 0.87 0.34 -0.55 8.34 9.38 2avtA1 PHE 240 HA 0.20 0.26 1.10 -0.75 4.62 5.42 2avtA1 PHE 240 HB2 0.22 -0.04 -0.05 -0.04 3.15 3.24 2avtA1 PHE 240 HB3 0.55 -0.04 0.22 -0.04 3.06 3.74 2avtA1 PHE 240 HD2 0.22 -0.05 -0.13 -0.04 7.28 7.28 2avtA1 PHE 240 HE2 0.09 0.01 -0.18 -0.04 7.38 7.26 2avtA1 PHE 240 HZ 0.10 0.05 -0.10 -0.04 7.32 7.33 2avtA1 TYR 241 H 0.15 0.65 0.39 -0.55 8.29 8.93 2avtA1 TYR 241 HA 0.11 0.31 1.12 -0.75 4.56 5.35 2avtA1 TYR 241 HB2 -0.04 -0.08 0.08 -0.04 3.06 2.98 2avtA1 TYR 241 HB3 0.00 0.02 -0.03 -0.04 2.98 2.93 2avtA1 TYR 241 HD2 0.02 0.09 -0.16 -0.04 7.15 7.06 2avtA1 TYR 241 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.66 2avtA1 THR 242 H 0.16 0.46 0.36 -0.55 8.28 8.71 2avtA1 THR 242 HA 0.02 0.20 1.10 -0.75 4.39 4.96 2avtA1 THR 242 HB 0.22 -0.07 0.07 -0.04 4.32 4.50 2avtA1 THR 242 HG23 0.13 0.07 0.00 -0.04 1.22 1.38 2avtA1 ARG 243 H 0.05 0.61 0.37 -0.55 8.46 8.94 2avtA1 ARG 243 HA 0.05 0.10 0.69 -0.75 4.34 4.43 2avtA1 ARG 243 HB2 0.02 -0.01 0.19 -0.04 1.90 2.06 2avtA1 ARG 243 HB3 0.03 -0.04 0.32 -0.04 1.80 2.08 2avtA1 ARG 243 HG2 0.04 -0.01 -0.21 -0.04 1.67 1.45 2avtA1 ARG 243 HG3 0.03 0.02 0.16 -0.04 1.67 1.84 2avtA1 ARG 243 HD2 0.01 -0.01 0.11 -0.04 3.22 3.29 2avtA1 ARG 243 HD3 0.02 0.01 0.14 -0.04 3.22 3.34 2avtA1 LEU 244 H 0.06 0.66 0.45 -0.55 8.37 9.00 2avtA1 LEU 244 HA 0.07 0.15 0.96 -0.75 4.35 4.78 2avtA1 LEU 244 HB2 0.06 0.04 0.03 -0.04 1.64 1.73 2avtA1 LEU 244 HB3 0.07 0.01 0.03 -0.04 1.64 1.71 2avtA1 LEU 244 HG 0.08 -0.06 -0.31 -0.04 1.64 1.30 2avtA1 LEU 244 HD13 0.11 0.02 -0.24 -0.04 0.93 0.78 2avtA1 LEU 244 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.77 2avtA1 LEU 245 H 0.06 0.55 0.31 -0.55 8.37 8.74 2avtA1 LEU 245 HA 0.04 0.04 0.69 -0.75 4.35 4.37 2avtA1 LEU 245 HB2 0.05 -0.00 0.07 -0.04 1.64 1.72 2avtA1 LEU 245 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.54 2avtA1 LEU 245 HG 0.05 0.02 -0.06 -0.04 1.64 1.61 2avtA1 LEU 245 HD13 0.06 0.00 -0.23 -0.04 0.93 0.72 2avtA1 LEU 245 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2avtA1 GLU 246 H 0.03 0.10 0.20 -0.55 8.60 8.39 2avtA1 GLU 246 HA 0.03 0.17 0.70 -0.75 4.29 4.44 2avtA1 GLU 246 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2avtA1 GLU 246 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2avtA1 GLU 246 HG2 0.03 0.09 -0.01 -0.04 2.34 2.41 2avtA1 GLU 246 HG3 0.03 0.08 0.10 -0.04 2.34 2.50 2avtA1 GLY 247 H 0.01 0.14 0.17 -0.55 8.43 8.20 2avtA1 GLY 247 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2avtA1 GLY 247 HA3 0.00 0.21 0.87 -0.51 4.01 4.59 2avtA1 ASN 248 H -0.02 0.13 0.10 -0.55 8.53 8.20 2avtA1 ASN 248 HA -0.01 0.11 0.66 -0.75 4.76 4.77 2avtA1 ASN 248 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.90 2avtA1 ASN 248 HB3 -0.02 0.06 0.01 -0.04 2.79 2.79 2avtA1 ASN 248 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2avtA1 ASN 248 HD22 -0.02 0.01 0.09 -0.04 7.74 7.78 2avtA1 TYR 249 H -0.03 0.15 0.09 -0.55 8.29 7.95 2avtA1 TYR 249 HA -0.15 0.08 0.39 -0.75 4.56 4.12 2avtA1 TYR 249 HB2 -0.54 0.02 0.01 -0.04 3.06 2.51 2avtA1 TYR 249 HB3 -0.67 -0.04 -0.00 -0.04 2.98 2.22 2avtA1 TYR 249 HD2 -0.11 0.02 -0.10 -0.04 7.15 6.91 2avtA1 TYR 249 HE2 -0.01 0.08 -0.05 -0.04 6.85 6.83 2avtA1 PRO 250 HA -0.13 0.04 0.36 -0.51 4.44 4.20 2avtA1 PRO 250 HB2 -0.19 0.05 -0.14 -0.04 2.28 1.97 2avtA1 PRO 250 HB3 -0.22 0.03 0.05 -0.04 2.02 1.84 2avtA1 PRO 250 HG2 -0.75 0.00 -0.06 -0.04 2.03 1.18 2avtA1 PRO 250 HG3 -0.49 0.05 -0.02 -0.04 2.03 1.52 2avtA1 PRO 250 HD2 -1.90 0.10 0.12 -0.04 3.68 1.95 2avtA1 PRO 250 HD3 -0.50 0.14 0.11 -0.04 3.65 3.36 2avtA1 ASP 251 H -0.05 0.14 0.08 -0.55 8.40 8.02 2avtA1 ASP 251 HA 0.04 0.06 0.51 -0.75 4.63 4.49 2avtA1 ASP 251 HB2 -0.01 0.06 0.11 -0.04 2.71 2.84 2avtA1 ASP 251 HB3 -0.02 0.04 0.18 -0.04 2.70 2.86 2avtA1 THR 252 H 0.10 0.25 0.17 -0.55 8.28 8.26 2avtA1 THR 252 HA 0.01 0.21 0.61 -0.75 4.39 4.46 2avtA1 THR 252 HB 0.15 0.08 -0.11 -0.04 4.32 4.40 2avtA1 THR 252 HG23 0.13 0.02 -0.10 -0.04 1.22 1.23 2avtA1 ASP 253 H 0.03 0.08 -0.02 -0.55 8.40 7.94 2avtA1 ASP 253 HA 0.00 0.13 0.40 -0.75 4.63 4.40 2avtA1 ASP 253 HB2 0.00 -0.03 0.02 -0.04 2.71 2.66 2avtA1 ASP 253 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 2avtA1 ARG 254 H 0.00 0.04 -0.43 -0.55 8.46 7.52 2avtA1 ARG 254 HA -0.00 0.09 0.28 -0.75 4.34 3.96 2avtA1 LEU 255 H -0.00 0.29 -1.07 -0.55 8.37 7.04 2avtA1 LEU 255 HA -0.01 0.16 0.76 -0.75 4.35 4.51 2avtA1 LEU 255 HB2 -0.01 0.21 -0.01 -0.04 1.64 1.79 2avtA1 LEU 255 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 2avtA1 LEU 255 HG -0.02 0.00 -0.16 -0.04 1.64 1.42 2avtA1 LEU 255 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2avtA1 LEU 255 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 2avtA1 LEU 256 H -0.00 0.34 -0.05 -0.55 8.37 8.11 2avtA1 LEU 256 HA -0.01 -0.01 0.37 -0.75 4.35 3.94 2avtA1 LEU 256 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 2avtA1 LEU 256 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 2avtA1 LEU 256 HG -0.00 0.03 0.11 -0.04 1.64 1.74 2avtA1 LEU 256 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2avtA1 LEU 256 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 2avtA1 MET 257 H 0.01 0.09 0.11 -0.55 8.47 8.14 2avtA1 MET 257 HA 0.03 0.05 0.61 -0.75 4.52 4.46 2avtA1 MET 257 HB2 0.07 0.00 -0.02 -0.04 2.15 2.16 2avtA1 MET 257 HB3 0.04 0.06 0.05 -0.04 2.03 2.14 2avtA1 MET 257 HG2 0.04 0.00 -0.00 -0.04 2.63 2.63 2avtA1 MET 257 HG3 0.05 -0.08 0.10 -0.04 2.56 2.59 2avtA1 MET 257 HE3 0.16 -0.01 -0.10 -0.04 2.10 2.12 2avtA1 THR 258 H 0.04 0.08 0.11 -0.55 8.28 7.96 2avtA1 THR 258 HA 0.04 0.06 0.33 -0.75 4.39 4.06 2avtA1 THR 258 HB 0.02 -0.22 0.23 -0.04 4.32 4.31 2avtA1 THR 258 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2avtA1 GLU 259 H 0.03 0.00 0.05 -0.55 8.60 8.14 2avtA1 GLU 259 HA 0.04 0.23 0.72 -0.75 4.29 4.53 2avtA1 GLU 259 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.98 2avtA1 GLU 259 HB3 -0.19 -0.00 0.12 -0.04 1.99 1.88 2avtA1 GLU 259 HG2 -0.08 0.06 -0.04 -0.04 2.34 2.24 2avtA1 GLU 259 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.15 2avtA1 PHE 260 H -0.46 0.27 0.16 -0.55 8.34 7.76 2avtA1 PHE 260 HA 0.04 0.11 0.61 -0.75 4.62 4.62 2avtA1 PHE 260 HB2 0.01 0.09 0.02 -0.04 3.15 3.23 2avtA1 PHE 260 HB3 0.01 0.09 -0.26 -0.04 3.06 2.86 2avtA1 PHE 260 HD2 -0.11 0.05 -0.32 -0.04 7.28 6.86 2avtA1 PHE 260 HE2 -0.18 -0.01 -0.14 -0.04 7.38 7.01 2avtA1 PHE 260 HZ -0.22 -0.02 -0.09 -0.04 7.32 6.95 2avtA1 GLU 261 H 0.19 0.53 0.42 -0.55 8.60 9.20 2avtA1 GLU 261 HA -0.03 0.11 0.87 -0.75 4.29 4.49 2avtA1 GLU 261 HB2 0.09 0.18 0.12 -0.04 2.09 2.45 2avtA1 GLU 261 HB3 0.04 -0.09 0.14 -0.04 1.99 2.04 2avtA1 GLU 261 HG2 0.04 -0.06 -0.07 -0.04 2.34 2.20 2avtA1 GLU 261 HG3 0.04 0.00 -0.02 -0.04 2.34 2.32 2avtA1 THR 262 H 0.32 0.42 0.28 -0.55 8.28 8.74 2avtA1 THR 262 HA 0.17 0.23 1.03 -0.75 4.39 5.07 2avtA1 THR 262 HB 0.28 -0.12 0.02 -0.04 4.32 4.45 2avtA1 THR 262 HG23 0.10 -0.00 -0.11 -0.04 1.22 1.17 2avtA1 GLU 263 H 0.16 0.68 0.35 -0.55 8.60 9.25 2avtA1 GLU 263 HA 0.18 0.42 1.04 -0.75 4.29 5.17 2avtA1 GLU 263 HB2 -0.18 0.02 -0.13 -0.04 2.09 1.76 2avtA1 GLU 263 HB3 0.13 -0.06 -0.02 -0.04 1.99 2.00 2avtA1 GLU 263 HG2 0.07 -0.03 -0.43 -0.04 2.34 1.91 2avtA1 GLU 263 HG3 0.18 0.05 -0.10 -0.04 2.34 2.42 2avtA1 VAL 264 H 0.14 0.61 0.39 -0.55 8.24 8.82 2avtA1 VAL 264 HA -0.07 0.25 1.08 -0.75 4.13 4.63 2avtA1 VAL 264 HB 0.14 -0.03 0.02 -0.04 2.12 2.22 2avtA1 VAL 264 HG13 -0.75 -0.01 -0.06 -0.04 0.97 0.10 2avtA1 VAL 264 HG23 0.12 -0.00 -0.22 -0.04 0.95 0.81 2avtA1 VAL 265 H -0.23 0.62 0.42 -0.55 8.24 8.49 2avtA1 VAL 265 HA -0.01 0.41 1.23 -0.75 4.13 5.00 2avtA1 VAL 265 HB -0.07 -0.15 0.19 -0.04 2.12 2.05 2avtA1 VAL 265 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 2avtA1 VAL 265 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.77 2avtA1 PHE 266 H 0.23 0.54 0.33 -0.55 8.34 8.89 2avtA1 PHE 266 HA 0.01 0.10 1.09 -0.75 4.62 5.07 2avtA1 PHE 266 HB2 0.00 0.02 -0.12 -0.04 3.15 3.01 2avtA1 PHE 266 HB3 0.01 0.03 0.07 -0.04 3.06 3.12 2avtA1 PHE 266 HD2 0.02 0.15 -0.07 -0.04 7.28 7.33 2avtA1 PHE 266 HE2 0.08 0.03 -0.16 -0.04 7.38 7.29 2avtA1 PHE 266 HZ 0.09 0.01 -0.14 -0.04 7.32 7.24 2avtA1 ASN 267 H 0.16 0.20 0.13 -0.55 8.53 8.47 2avtA1 ASN 267 HA 0.05 0.21 0.67 -0.75 4.76 4.94 2avtA1 ASN 267 HB2 0.05 0.07 0.11 -0.04 2.88 3.07 2avtA1 ASN 267 HB3 0.06 -0.07 0.20 -0.04 2.79 2.93 2avtA1 ASN 267 HD21 0.01 0.02 0.06 -0.04 7.03 7.08 2avtA1 ASN 267 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 2avtA1 THR 268 H 0.02 0.65 0.33 -0.55 8.28 8.73 2avtA1 THR 268 HA -0.00 -0.00 0.23 -0.75 4.39 3.86 2avtA1 THR 268 HB -0.01 -0.01 0.06 -0.04 4.32 4.31 2avtA1 THR 268 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.06 2avtA1 GLN 269 H -0.05 0.14 -0.11 -0.55 8.47 7.91 2avtA1 GLN 269 HA -0.21 0.16 0.41 -0.75 4.36 3.97 2avtA1 GLN 269 HB2 -0.09 0.10 0.08 -0.04 2.15 2.20 2avtA1 GLN 269 HB3 -0.08 -0.06 0.07 -0.04 2.02 1.90 2avtA1 GLN 269 HG2 -0.49 -0.05 -0.22 -0.04 2.40 1.61 2avtA1 GLN 269 HG3 -0.33 0.04 0.01 -0.04 2.39 2.07 2avtA1 GLN 269 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2avtA1 GLN 269 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 2avtA1 SER 270 H -0.05 0.12 -0.11 -0.55 8.46 7.88 2avtA1 SER 270 HA 0.00 0.07 0.42 -0.75 4.49 4.23 2avtA1 SER 270 HB2 0.05 0.02 0.08 -0.04 3.95 4.06 2avtA1 SER 270 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 2avtA1 LEU 271 H -0.04 0.50 -0.27 -0.55 8.37 8.02 2avtA1 LEU 271 HA -0.07 0.02 0.42 -0.75 4.35 3.96 2avtA1 LEU 271 HB2 -0.16 -0.03 0.00 -0.04 1.64 1.41 2avtA1 LEU 271 HB3 -0.12 0.19 -0.01 -0.04 1.64 1.66 2avtA1 LEU 271 HG -0.19 0.00 -0.26 -0.04 1.64 1.15 2avtA1 LEU 271 HD13 -0.38 -0.02 -0.02 -0.04 0.93 0.47 2avtA1 LEU 271 HD23 -0.69 0.00 -0.13 -0.04 0.89 0.03 2avtA1 ARG 272 H -0.12 0.40 -0.24 -0.55 8.46 7.95 2avtA1 ARG 272 HA -0.04 0.02 0.39 -0.75 4.34 3.95 2avtA1 ARG 272 HB2 -0.10 0.12 0.07 -0.04 1.90 1.95 2avtA1 ARG 272 HB3 -0.21 0.11 0.14 -0.04 1.80 1.80 2avtA1 ARG 272 HG2 -0.01 -0.05 -0.20 -0.04 1.67 1.37 2avtA1 ARG 272 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 2avtA1 ARG 272 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 2avtA1 ARG 272 HD3 -0.07 0.03 -0.21 -0.04 3.22 2.94 2avtA1 HIS 273 H -0.14 0.54 -0.13 -0.55 8.41 8.14 2avtA1 HIS 273 HA 0.01 0.03 0.36 -0.75 4.63 4.27 2avtA1 HIS 273 HB2 0.00 0.10 0.14 -0.04 3.26 3.48 2avtA1 HIS 273 HB3 0.01 -0.04 -0.00 -0.04 3.20 3.12 2avtA1 HIS 273 HD2 0.01 -0.05 -0.06 -0.04 6.97 6.81 2avtA1 HIS 273 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2avtA1 ALA 274 H 0.06 0.46 -0.27 -0.55 8.40 8.10 2avtA1 ALA 274 HA 0.04 0.02 0.41 -0.75 4.34 4.06 2avtA1 ALA 274 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2avtA1 MET 275 H 0.02 0.61 -0.17 -0.55 8.47 8.39 2avtA1 MET 275 HA 0.04 -0.03 0.38 -0.75 4.52 4.15 2avtA1 MET 275 HB2 0.03 0.16 0.06 -0.04 2.15 2.36 2avtA1 MET 275 HB3 0.08 -0.09 -0.02 -0.04 2.03 1.95 2avtA1 MET 275 HG2 -0.01 0.31 0.05 -0.04 2.63 2.94 2avtA1 MET 275 HG3 0.06 -0.04 -0.11 -0.04 2.56 2.44 2avtA1 MET 275 HE3 -0.01 0.01 -0.18 -0.04 2.10 1.88 2avtA1 GLU 276 H 0.07 0.49 -0.37 -0.55 8.60 8.24 2avtA1 GLU 276 HA 0.11 0.00 0.42 -0.75 4.29 4.07 2avtA1 GLU 276 HB2 0.09 0.15 0.12 -0.04 2.09 2.41 2avtA1 GLU 276 HB3 0.09 -0.05 0.00 -0.04 1.99 1.99 2avtA1 GLU 276 HG2 0.04 -0.07 -0.03 -0.04 2.34 2.24 2avtA1 GLU 276 HG3 0.06 0.38 0.02 -0.04 2.34 2.76 2avtA1 ARG 277 H 0.06 0.45 -0.24 -0.55 8.46 8.18 2avtA1 ARG 277 HA 0.04 0.05 0.41 -0.75 4.34 4.09 2avtA1 ARG 277 HB2 0.02 0.16 0.10 -0.04 1.90 2.15 2avtA1 ARG 277 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 2avtA1 ARG 277 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2avtA1 ARG 277 HG3 0.03 0.26 0.10 -0.04 1.67 2.02 2avtA1 ARG 277 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2avtA1 ARG 277 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2avtA1 ALA 278 H 0.05 0.39 -0.23 -0.55 8.40 8.06 2avtA1 ALA 278 HA 0.00 0.01 0.32 -0.75 4.34 3.92 2avtA1 ALA 278 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2avtA1 PHE 279 H 0.19 0.47 -0.42 -0.55 8.34 8.02 2avtA1 PHE 279 HA -0.03 -0.03 0.38 -0.75 4.62 4.20 2avtA1 PHE 279 HB2 0.00 -0.00 0.02 -0.04 3.15 3.13 2avtA1 PHE 279 HB3 0.00 0.23 0.09 -0.04 3.06 3.34 2avtA1 PHE 279 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 2avtA1 PHE 279 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 2avtA1 PHE 279 HZ -0.00 0.03 -0.04 -0.04 7.32 7.27 2avtA1 LEU 280 H 0.05 0.41 -0.26 -0.55 8.37 8.02 2avtA1 LEU 280 HA -0.21 0.02 0.31 -0.75 4.35 3.72 2avtA1 LEU 280 HB2 -0.01 0.18 0.10 -0.04 1.64 1.86 2avtA1 LEU 280 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.56 2avtA1 LEU 280 HG 0.06 0.20 0.07 -0.04 1.64 1.93 2avtA1 LEU 280 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2avtA1 LEU 280 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2avtA1 ILE 281 H -0.08 0.23 -0.73 -0.55 8.25 7.12 2avtA1 ILE 281 HA -0.08 0.19 0.89 -0.75 4.18 4.43 2avtA1 ILE 281 HB -0.04 0.06 -0.04 -0.04 1.89 1.83 2avtA1 ILE 281 HG12 -0.03 0.13 -0.21 -0.04 1.49 1.33 2avtA1 ILE 281 HG13 -0.02 0.00 -0.27 -0.04 1.21 0.88 2avtA1 ILE 281 HG23 -0.03 -0.03 -0.29 -0.04 0.93 0.53 2avtA1 ILE 281 HD13 -0.04 0.04 -0.26 -0.04 0.88 0.58 2avtA1 SER 282 H -0.07 0.56 0.12 -0.55 8.46 8.52 2avtA1 SER 282 HA -0.06 0.02 0.42 -0.75 4.49 4.11 2avtA1 SER 282 HB2 -0.03 -0.08 -0.23 -0.04 3.95 3.56 2avtA1 SER 282 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 2avtA1 ASN 283 H -0.33 0.51 -0.29 -0.55 8.53 7.88 2avtA1 ASN 283 HA -0.20 0.02 0.33 -0.75 4.76 4.15 2avtA1 ASN 283 HB2 -1.53 0.10 0.05 -0.04 2.88 1.45 2avtA1 ASN 283 HB3 -0.54 0.03 -0.11 -0.04 2.79 2.13 2avtA1 ASN 283 HD21 -0.10 -0.04 -0.06 -0.04 7.03 6.79 2avtA1 ASN 283 HD22 -0.28 0.03 -0.13 -0.04 7.74 7.32 2avtA1 ALA 284 H -0.15 0.28 -0.59 -0.55 8.40 7.40 2avtA1 ALA 284 HA -0.08 0.02 0.34 -0.75 4.34 3.86 2avtA1 ALA 284 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 2avtA1 THR 285 H -0.06 0.23 -0.23 -0.55 8.28 7.66 2avtA1 THR 285 HA -0.03 0.06 0.81 -0.75 4.39 4.48 2avtA1 THR 285 HB -0.03 0.01 0.17 -0.04 4.32 4.42 2avtA1 THR 285 HG23 -0.02 0.07 -0.10 -0.04 1.22 1.13 2avtA1 GLN 286 H -0.02 0.09 0.15 -0.55 8.47 8.15 2avtA1 GLN 286 HA -0.01 0.04 0.39 -0.75 4.36 4.02 2avtA1 GLN 286 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 2avtA1 GLN 286 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 2avtA1 GLN 286 HG2 -0.01 0.04 0.08 -0.04 2.40 2.48 2avtA1 GLN 286 HG3 -0.01 0.01 0.17 -0.04 2.39 2.52 2avtA1 GLN 286 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2avtA1 GLN 286 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 2avtA1 ASN 287 H -0.01 0.09 0.20 -0.55 8.53 8.27 2avtA1 ASN 287 HA -0.02 -0.03 0.35 -0.75 4.76 4.31 2avtA1 ASN 287 HB2 -0.00 0.23 -0.17 -0.04 2.88 2.90 2avtA1 ASN 287 HB3 0.00 -0.02 0.18 -0.04 2.79 2.91 2avtA1 ASN 287 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 2avtA1 ASN 287 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2avtA1 GLY 288 H -0.02 0.29 -0.25 -0.55 8.43 7.91 2avtA1 GLY 288 HA2 -0.03 -0.06 0.39 -0.51 4.01 3.80 2avtA1 GLY 288 HA3 -0.03 0.33 0.42 -0.51 4.01 4.22 2avtA1 THR 289 H -0.04 0.15 0.26 -0.55 8.28 8.10 2avtA1 THR 289 HA -0.08 0.16 0.93 -0.75 4.39 4.65 2avtA1 THR 289 HB -0.10 -0.03 0.03 -0.04 4.32 4.18 2avtA1 THR 289 HG23 -0.01 0.05 -0.29 -0.04 1.22 0.93 2avtA1 VAL 290 H -0.33 0.52 0.40 -0.55 8.24 8.29 2avtA1 VAL 290 HA -0.13 0.24 1.00 -0.75 4.13 4.49 2avtA1 VAL 290 HB -0.18 -0.04 0.03 -0.04 2.12 1.90 2avtA1 VAL 290 HG13 -0.88 0.06 0.00 -0.04 0.97 0.11 2avtA1 VAL 290 HG23 -0.14 -0.00 -0.03 -0.04 0.95 0.74 2avtA1 LYS 291 H -0.08 0.54 0.42 -0.55 8.42 8.74 2avtA1 LYS 291 HA -0.09 0.24 1.08 -0.75 4.32 4.80 2avtA1 LYS 291 HB2 -0.00 0.01 -0.03 -0.04 1.87 1.81 2avtA1 LYS 291 HB3 0.09 -0.04 0.22 -0.04 1.79 2.02 2avtA1 LYS 291 HG2 0.09 -0.02 -0.31 -0.04 1.46 1.19 2avtA1 LYS 291 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 2avtA1 LYS 291 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 2avtA1 LYS 291 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.57 2avtA1 LYS 291 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 2avtA1 LYS 291 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.86 2avtA1 LEU 292 H -0.01 0.94 0.42 -0.55 8.37 9.17 2avtA1 LEU 292 HA -0.01 0.25 0.99 -0.75 4.35 4.84 2avtA1 LEU 292 HB2 0.22 -0.01 0.05 -0.04 1.64 1.85 2avtA1 LEU 292 HB3 0.03 -0.06 0.18 -0.04 1.64 1.74 2avtA1 LEU 292 HG 0.02 -0.00 -0.17 -0.04 1.64 1.45 2avtA1 LEU 292 HD13 0.06 0.03 -0.11 -0.04 0.93 0.87 2avtA1 LEU 292 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.87 2avtA1 GLU 293 H 0.05 0.64 0.36 -0.55 8.60 9.11 2avtA1 GLU 293 HA 0.02 0.16 1.09 -0.75 4.29 4.80 2avtA1 GLU 293 HB2 0.24 0.01 0.18 -0.04 2.09 2.48 2avtA1 GLU 293 HB3 0.08 0.00 -0.01 -0.04 1.99 2.03 2avtA1 GLU 293 HG2 0.04 -0.00 -0.05 -0.04 2.34 2.29 2avtA1 GLU 293 HG3 0.13 -0.02 -0.27 -0.04 2.34 2.13 2avtA1 ILE 294 H -0.04 1.12 0.44 -0.55 8.25 9.22 2avtA1 ILE 294 HA 0.04 0.17 1.06 -0.75 4.18 4.69 2avtA1 ILE 294 HB -0.12 0.00 0.24 -0.04 1.89 1.96 2avtA1 ILE 294 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.30 2avtA1 ILE 294 HG13 -0.13 -0.04 -0.25 -0.04 1.21 0.75 2avtA1 ILE 294 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2avtA1 ILE 294 HD13 -0.44 -0.00 -0.15 -0.04 0.88 0.25 2avtA1 THR 295 H 0.06 0.66 0.30 -0.55 8.28 8.76 2avtA1 THR 295 HA -0.01 0.07 0.78 -0.75 4.39 4.48 2avtA1 THR 295 HB -0.04 -0.08 0.09 -0.04 4.32 4.25 2avtA1 THR 295 HG23 -0.06 -0.01 -0.27 -0.04 1.22 0.83 2avtA1 GLN 296 H 0.00 0.11 0.09 -0.55 8.47 8.12 2avtA1 GLN 296 HA 0.02 -0.00 0.35 -0.75 4.36 3.98 2avtA1 GLN 296 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2avtA1 GLN 296 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 2avtA1 GLN 296 HG2 0.01 0.04 0.05 -0.04 2.40 2.45 2avtA1 GLN 296 HG3 0.00 -0.04 0.09 -0.04 2.39 2.41 2avtA1 GLN 296 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2avtA1 GLN 296 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.68 2avtA1 ASN 297 H 0.02 0.08 0.20 -0.55 8.53 8.28 2avtA1 ASN 297 HA 0.02 -0.03 0.35 -0.75 4.76 4.34 2avtA1 ASN 297 HB2 0.04 0.13 0.11 -0.04 2.88 3.13 2avtA1 ASN 297 HB3 0.02 -0.02 0.15 -0.04 2.79 2.91 2avtA1 ASN 297 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 2avtA1 ASN 297 HD22 0.02 0.07 -0.14 -0.04 7.74 7.65 2avtA1 HIS 298 H 0.09 0.28 -0.17 -0.55 8.41 8.07 2avtA1 HIS 298 HA 0.02 0.02 0.45 -0.75 4.63 4.37 2avtA1 HIS 298 HB2 0.01 0.23 -0.15 -0.04 3.26 3.32 2avtA1 HIS 298 HB3 0.01 -0.09 -0.20 -0.04 3.20 2.88 2avtA1 HIS 298 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 2avtA1 HIS 298 HE1 0.10 -0.03 -0.18 -0.04 7.75 7.60 2avtA1 ILE 299 H -0.03 0.25 0.17 -0.55 8.25 8.09 2avtA1 ILE 299 HA 0.15 0.42 1.12 -0.75 4.18 5.10 2avtA1 ILE 299 HB 0.11 0.10 0.12 -0.04 1.89 2.18 2avtA1 ILE 299 HG12 0.03 -0.11 -0.14 -0.04 1.49 1.22 2avtA1 ILE 299 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.09 2avtA1 ILE 299 HG23 0.22 -0.00 -0.11 -0.04 0.93 0.99 2avtA1 ILE 299 HD13 0.05 0.09 -0.09 -0.04 0.88 0.89 2avtA1 SER 300 H 0.10 0.46 0.33 -0.55 8.46 8.80 2avtA1 SER 300 HA -0.07 0.13 1.02 -0.75 4.49 4.82 2avtA1 SER 300 HB2 -0.09 0.04 -0.06 -0.04 3.95 3.79 2avtA1 SER 300 HB3 0.06 -0.02 -0.20 -0.04 3.93 3.73 2avtA1 ALA 301 H -0.24 0.78 0.40 -0.55 8.40 8.79 2avtA1 ALA 301 HA -0.23 0.28 0.98 -0.75 4.34 4.62 2avtA1 ALA 301 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.25 2avtA1 HIS 302 H -0.11 0.28 0.37 -0.55 8.41 8.40 2avtA1 HIS 302 HA -0.01 0.48 1.07 -0.75 4.63 5.41 2avtA1 HIS 302 HB2 -0.02 -0.05 0.11 -0.04 3.26 3.25 2avtA1 HIS 302 HB3 -0.01 0.02 0.09 -0.04 3.20 3.25 2avtA1 HIS 302 HD2 0.00 0.03 -0.15 -0.04 6.97 6.81 2avtA1 HIS 302 HE1 0.06 -0.05 -0.11 -0.04 7.75 7.60 2avtA1 VAL 303 H 0.06 0.58 0.45 -0.55 8.24 8.78 2avtA1 VAL 303 HA -0.01 0.23 0.91 -0.75 4.13 4.50 2avtA1 VAL 303 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 2avtA1 VAL 303 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 2avtA1 VAL 303 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.82 2avtA1 ASN 304 H -0.01 0.27 0.10 -0.55 8.53 8.34 2avtA1 ASN 304 HA -0.01 0.16 1.01 -0.75 4.76 5.17 2avtA1 ASN 304 HB2 -0.00 -0.03 -0.17 -0.04 2.88 2.64 2avtA1 ASN 304 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 2avtA1 ASN 304 HD21 -0.01 0.00 -0.08 -0.04 7.03 6.91 2avtA1 ASN 304 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2avtA1 SER 305 H -0.02 0.73 0.25 -0.55 8.46 8.88 2avtA1 SER 305 HA -0.02 0.20 0.91 -0.75 4.49 4.82 2avtA1 SER 305 HB2 -0.03 -0.07 0.23 -0.04 3.95 4.05 2avtA1 SER 305 HB3 -0.03 -0.15 0.11 -0.04 3.93 3.82 2avtA1 PRO 306 HA -0.01 0.07 0.32 -0.51 4.44 4.30 2avtA1 PRO 306 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.25 2avtA1 PRO 306 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2avtA1 PRO 306 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 2avtA1 PRO 306 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2avtA1 PRO 306 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 2avtA1 PRO 306 HD3 -0.02 0.47 0.31 -0.04 3.65 4.37 2avtA1 GLU 307 H -0.02 -0.05 -0.44 -0.55 8.60 7.54 2avtA1 GLU 307 HA -0.01 0.22 0.88 -0.75 4.29 4.63 2avtA1 GLU 307 HB2 -0.01 0.00 0.01 -0.04 2.09 2.04 2avtA1 GLU 307 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.95 2avtA1 GLU 307 HG2 -0.02 0.04 -0.29 -0.04 2.34 2.03 2avtA1 GLU 307 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 2avtA1 VAL 308 H -0.02 -0.00 0.07 -0.55 8.24 7.73 2avtA1 VAL 308 HA -0.02 0.11 0.51 -0.75 4.13 3.97 2avtA1 VAL 308 HB -0.03 0.03 0.03 -0.04 2.12 2.11 2avtA1 VAL 308 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.95 2avtA1 VAL 308 HG23 -0.04 -0.01 0.11 -0.04 0.95 0.96 2avtA1 GLY 309 H -0.02 0.20 0.10 -0.55 8.43 8.16 2avtA1 GLY 309 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 2avtA1 GLY 309 HA3 -0.01 0.08 0.53 -0.51 4.01 4.09 2avtA1 LYS 310 H -0.01 0.25 0.20 -0.55 8.42 8.31 2avtA1 LYS 310 HA -0.00 0.14 0.93 -0.75 4.32 4.64 2avtA1 LYS 310 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 2avtA1 LYS 310 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2avtA1 LYS 310 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 2avtA1 LYS 310 HG3 -0.01 0.01 -0.50 -0.04 1.46 0.91 2avtA1 LYS 310 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.56 2avtA1 LYS 310 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 2avtA1 LYS 310 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 2avtA1 LYS 310 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2avtA1 VAL 311 H 0.02 0.82 0.40 -0.55 8.24 8.94 2avtA1 VAL 311 HA 0.02 0.18 0.95 -0.75 4.13 4.52 2avtA1 VAL 311 HB 0.00 -0.13 0.12 -0.04 2.12 2.07 2avtA1 VAL 311 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2avtA1 VAL 311 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 2avtA1 ASN 312 H 0.04 0.26 0.08 -0.55 8.53 8.36 2avtA1 ASN 312 HA 0.23 0.25 0.94 -0.75 4.76 5.43 2avtA1 ASN 312 HB2 0.12 0.02 -0.02 -0.04 2.88 2.95 2avtA1 ASN 312 HB3 0.06 -0.02 0.15 -0.04 2.79 2.95 2avtA1 ASN 312 HD21 0.13 -0.01 -0.06 -0.04 7.03 7.04 2avtA1 ASN 312 HD22 0.09 0.01 -0.02 -0.04 7.74 7.77 2avtA1 GLU 313 H -0.11 0.70 0.25 -0.55 8.60 8.89 2avtA1 GLU 313 HA -0.01 0.16 1.04 -0.75 4.29 4.72 2avtA1 GLU 313 HB2 -0.01 -0.00 -0.20 -0.04 2.09 1.83 2avtA1 GLU 313 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 2avtA1 GLU 313 HG2 -0.01 0.13 -0.28 -0.04 2.34 2.14 2avtA1 GLU 313 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 2avtA1 ASP 314 H -0.02 0.16 0.17 -0.55 8.40 8.16 2avtA1 ASP 314 HA -0.07 0.13 0.71 -0.75 4.63 4.64 2avtA1 ASP 314 HB2 -0.03 -0.04 0.16 -0.04 2.71 2.76 2avtA1 ASP 314 HB3 -0.09 0.06 0.01 -0.04 2.70 2.64 2avtA1 LEU 315 H -0.01 0.76 0.37 -0.55 8.37 8.95 2avtA1 LEU 315 HA 0.04 0.10 0.87 -0.75 4.35 4.61 2avtA1 LEU 315 HB2 0.15 -0.03 -0.06 -0.04 1.64 1.67 2avtA1 LEU 315 HB3 0.20 0.05 -0.10 -0.04 1.64 1.75 2avtA1 LEU 315 HG -0.01 0.01 -0.15 -0.04 1.64 1.45 2avtA1 LEU 315 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2avtA1 LEU 315 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 2avtA1 ASP 316 H 0.07 0.11 0.15 -0.55 8.40 8.18 2avtA1 ASP 316 HA 0.03 0.08 0.53 -0.75 4.63 4.52 2avtA1 ASP 316 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 2avtA1 ASP 316 HB3 0.06 -0.07 0.11 -0.04 2.70 2.76 2avtA1 ILE 317 H -0.00 0.19 0.21 -0.55 8.25 8.10 2avtA1 ILE 317 HA -0.04 0.16 1.06 -0.75 4.18 4.60 2avtA1 ILE 317 HB -0.43 0.02 0.10 -0.04 1.89 1.55 2avtA1 ILE 317 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.32 2avtA1 ILE 317 HG13 -0.09 0.05 -0.69 -0.04 1.21 0.44 2avtA1 ILE 317 HG23 -0.07 0.03 -0.24 -0.04 0.93 0.61 2avtA1 ILE 317 HD13 -0.11 0.00 -0.23 -0.04 0.88 0.50 2avtA1 VAL 318 H -0.17 0.96 0.49 -0.55 8.24 8.98 2avtA1 VAL 318 HA -0.03 0.11 0.76 -0.75 4.13 4.23 2avtA1 VAL 318 HB -0.05 0.01 0.05 -0.04 2.12 2.08 2avtA1 VAL 318 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2avtA1 VAL 318 HG23 0.01 -0.03 -0.23 -0.04 0.95 0.66 2avtA1 SER 319 H -0.13 0.26 0.35 -0.55 8.46 8.39 2avtA1 SER 319 HA -0.04 0.10 0.50 -0.75 4.49 4.29 2avtA1 SER 319 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 2avtA1 SER 319 HB3 -0.02 0.15 -0.18 -0.04 3.93 3.83 2avtA1 GLN 320 H -0.02 0.26 0.24 -0.55 8.47 8.41 2avtA1 GLN 320 HA -0.02 0.32 1.00 -0.75 4.36 4.91 2avtA1 GLN 320 HB2 -0.01 0.09 0.15 -0.04 2.15 2.34 2avtA1 GLN 320 HB3 -0.07 -0.05 -0.09 -0.04 2.02 1.76 2avtA1 GLN 320 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 2avtA1 GLN 320 HG3 0.00 0.05 -0.20 -0.04 2.39 2.20 2avtA1 GLN 320 HE21 0.02 0.22 -0.00 -0.04 6.97 7.17 2avtA1 GLN 320 HE22 0.01 0.11 -0.14 -0.04 7.69 7.62 2avtA1 SER 321 H 0.04 0.56 0.37 -0.55 8.46 8.89 2avtA1 SER 321 HA 0.03 0.03 0.51 -0.75 4.49 4.31 2avtA1 SER 321 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 2avtA1 SER 321 HB3 0.04 0.13 -0.06 -0.04 3.93 4.00 2avtA1 GLY 322 H 0.03 0.07 0.19 -0.55 8.43 8.17 2avtA1 GLY 322 HA2 0.03 -0.00 0.43 -0.51 4.01 3.96 2avtA1 GLY 322 HA3 0.07 0.30 1.06 -0.51 4.01 4.94 2avtA1 SER 323 H 0.03 0.37 0.26 -0.55 8.46 8.57 2avtA1 SER 323 HA 0.01 0.02 0.61 -0.75 4.49 4.38 2avtA1 SER 323 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 2avtA1 SER 323 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 2avtA1 ASP 324 H -0.00 0.00 0.18 -0.55 8.40 8.03 2avtA1 ASP 324 HA -0.02 0.11 0.38 -0.75 4.63 4.35 2avtA1 ASP 324 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.72 2avtA1 ASP 324 HB3 -0.02 0.14 0.21 -0.04 2.70 2.99 2avtA1 LEU 325 H -0.05 0.74 0.41 -0.55 8.37 8.93 2avtA1 LEU 325 HA -0.04 0.03 0.54 -0.75 4.35 4.13 2avtA1 LEU 325 HB2 -0.05 0.20 -0.27 -0.04 1.64 1.48 2avtA1 LEU 325 HB3 -0.20 -0.06 -0.12 -0.04 1.64 1.22 2avtA1 LEU 325 HG -0.13 -0.03 -0.38 -0.04 1.64 1.06 2avtA1 LEU 325 HD13 0.00 -0.03 0.06 -0.04 0.93 0.91 2avtA1 LEU 325 HD23 -0.14 0.02 -0.25 -0.04 0.89 0.48 2avtA1 THR 326 H -0.03 0.25 0.19 -0.55 8.28 8.14 2avtA1 THR 326 HA -0.03 0.39 1.17 -0.75 4.39 5.16 2avtA1 THR 326 HB -0.01 -0.05 0.17 -0.04 4.32 4.40 2avtA1 THR 326 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 2avtA1 ILE 327 H -0.02 0.65 0.37 -0.55 8.25 8.70 2avtA1 ILE 327 HA 0.06 0.16 0.98 -0.75 4.18 4.62 2avtA1 ILE 327 HB -0.02 -0.01 -0.19 -0.04 1.89 1.62 2avtA1 ILE 327 HG12 0.28 -0.03 -0.09 -0.04 1.49 1.61 2avtA1 ILE 327 HG13 0.16 0.14 0.28 -0.04 1.21 1.75 2avtA1 ILE 327 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2avtA1 ILE 327 HD13 0.25 0.01 -0.05 -0.04 0.88 1.05 2avtA1 SER 328 H 0.13 0.31 0.31 -0.55 8.46 8.67 2avtA1 SER 328 HA -0.10 0.37 1.26 -0.75 4.49 5.26 2avtA1 SER 328 HB2 0.05 0.19 0.23 -0.04 3.95 4.37 2avtA1 SER 328 HB3 -0.02 0.01 0.02 -0.04 3.93 3.91 2avtA1 PHE 329 H -0.50 0.46 0.38 -0.55 8.34 8.14 2avtA1 PHE 329 HA 0.12 0.12 0.75 -0.75 4.62 4.86 2avtA1 PHE 329 HB2 0.30 0.08 -0.04 -0.04 3.15 3.45 2avtA1 PHE 329 HB3 0.34 0.08 -0.22 -0.04 3.06 3.22 2avtA1 PHE 329 HD2 0.10 0.02 -0.53 -0.04 7.28 6.83 2avtA1 PHE 329 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.19 2avtA1 PHE 329 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 2avtA1 ASN 330 H 0.18 0.26 0.14 -0.55 8.53 8.56 2avtA1 ASN 330 HA -0.06 0.26 0.68 -0.75 4.76 4.89 2avtA1 ASN 330 HB2 -0.21 0.12 0.12 -0.04 2.88 2.87 2avtA1 ASN 330 HB3 -0.63 -0.01 0.21 -0.04 2.79 2.31 2avtA1 ASN 330 HD21 -0.11 -0.04 -0.00 -0.04 7.03 6.83 2avtA1 ASN 330 HD22 -0.15 0.12 0.01 -0.04 7.74 7.67 2avtA1 PRO 331 HA 0.28 0.02 0.32 -0.51 4.44 4.56 2avtA1 PRO 331 HB2 0.14 0.02 -0.03 -0.04 2.28 2.38 2avtA1 PRO 331 HB3 0.08 0.05 0.02 -0.04 2.02 2.14 2avtA1 PRO 331 HG2 0.01 0.07 -0.16 -0.04 2.03 1.92 2avtA1 PRO 331 HG3 -0.15 0.01 0.08 -0.04 2.03 1.93 2avtA1 PRO 331 HD2 0.03 0.17 0.15 -0.04 3.68 3.98 2avtA1 PRO 331 HD3 -0.09 0.29 0.55 -0.04 3.65 4.35 2avtA1 THR 332 H -0.08 0.19 -0.21 -0.55 8.28 7.64 2avtA1 THR 332 HA -0.29 0.05 0.30 -0.75 4.39 3.69 2avtA1 THR 332 HB -0.17 0.02 -0.02 -0.04 4.32 4.10 2avtA1 THR 332 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.98 2avtA1 TYR 333 H 0.05 0.34 -0.35 -0.55 8.29 7.77 2avtA1 TYR 333 HA 0.04 0.08 0.37 -0.75 4.56 4.30 2avtA1 TYR 333 HB2 0.13 0.18 0.09 -0.04 3.06 3.43 2avtA1 TYR 333 HB3 0.04 -0.00 -0.03 -0.04 2.98 2.94 2avtA1 TYR 333 HD2 0.06 0.01 -0.09 -0.04 7.15 7.10 2avtA1 TYR 333 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 2avtA1 LEU 334 H 0.24 0.25 -0.16 -0.55 8.37 8.16 2avtA1 LEU 334 HA 0.05 0.07 0.37 -0.75 4.35 4.08 2avtA1 LEU 334 HB2 0.15 0.00 -0.02 -0.04 1.64 1.73 2avtA1 LEU 334 HB3 0.23 0.08 0.06 -0.04 1.64 1.97 2avtA1 LEU 334 HG 0.02 -0.01 -0.28 -0.04 1.64 1.33 2avtA1 LEU 334 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 2avtA1 LEU 334 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2avtA1 ILE 335 H 0.05 0.63 -0.12 -0.55 8.25 8.26 2avtA1 ILE 335 HA -0.02 -0.01 0.32 -0.75 4.18 3.72 2avtA1 ILE 335 HB -0.09 0.11 0.08 -0.04 1.89 1.94 2avtA1 ILE 335 HG12 0.00 -0.03 -0.15 -0.04 1.49 1.27 2avtA1 ILE 335 HG13 0.01 0.20 -0.15 -0.04 1.21 1.22 2avtA1 ILE 335 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 2avtA1 ILE 335 HD13 -0.09 0.03 -0.27 -0.04 0.88 0.50 2avtA1 GLU 336 H -0.02 0.58 -0.20 -0.55 8.60 8.42 2avtA1 GLU 336 HA -0.21 0.01 0.38 -0.75 4.29 3.72 2avtA1 GLU 336 HB2 0.02 0.11 0.08 -0.04 2.09 2.27 2avtA1 GLU 336 HB3 -0.29 -0.00 -0.08 -0.04 1.99 1.58 2avtA1 GLU 336 HG2 -0.12 -0.03 -0.02 -0.04 2.34 2.12 2avtA1 GLU 336 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 2avtA1 SER 337 H -0.02 0.41 -0.31 -0.55 8.46 8.00 2avtA1 SER 337 HA 0.04 0.07 0.39 -0.75 4.49 4.24 2avtA1 SER 337 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 2avtA1 SER 337 HB3 -0.05 -0.07 -0.07 -0.04 3.93 3.70 2avtA1 LEU 338 H -0.06 0.60 -0.19 -0.55 8.37 8.18 2avtA1 LEU 338 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 2avtA1 LEU 338 HB2 -0.06 0.11 0.09 -0.04 1.64 1.73 2avtA1 LEU 338 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 2avtA1 LEU 338 HG -0.04 0.26 -0.02 -0.04 1.64 1.80 2avtA1 LEU 338 HD13 -0.07 -0.04 -0.25 -0.04 0.93 0.54 2avtA1 LEU 338 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 2avtA1 LYS 339 H -0.12 0.41 -0.25 -0.55 8.42 7.91 2avtA1 LYS 339 HA -0.07 -0.01 0.34 -0.75 4.32 3.83 2avtA1 LYS 339 HB2 -0.11 0.01 0.07 -0.04 1.87 1.79 2avtA1 LYS 339 HB3 -0.22 0.15 0.06 -0.04 1.79 1.74 2avtA1 LYS 339 HG2 -0.10 0.03 -0.12 -0.04 1.46 1.23 2avtA1 LYS 339 HG3 -0.06 -0.06 0.02 -0.04 1.46 1.32 2avtA1 LYS 339 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.48 2avtA1 LYS 339 HD3 -0.12 0.02 -0.05 -0.04 1.68 1.48 2avtA1 LYS 339 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 2avtA1 LYS 339 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2avtA1 ALA 340 H -0.13 0.31 -0.50 -0.55 8.40 7.53 2avtA1 ALA 340 HA -0.01 0.06 0.41 -0.75 4.34 4.06 2avtA1 ALA 340 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 2avtA1 ILE 341 H 0.03 0.44 -0.59 -0.55 8.25 7.58 2avtA1 ILE 341 HA 0.18 0.02 0.84 -0.75 4.18 4.48 2avtA1 ILE 341 HB 0.02 0.14 0.13 -0.04 1.89 2.13 2avtA1 ILE 341 HG12 0.08 -0.06 -0.09 -0.04 1.49 1.37 2avtA1 ILE 341 HG13 0.07 0.27 -0.12 -0.04 1.21 1.39 2avtA1 ILE 341 HG23 0.04 -0.04 -0.08 -0.04 0.93 0.81 2avtA1 ILE 341 HD13 -0.06 -0.05 -0.17 -0.04 0.88 0.56 2avtA1 LYS 342 H 0.06 0.12 0.15 -0.55 8.42 8.19 2avtA1 LYS 342 HA 0.01 0.21 0.53 -0.75 4.32 4.31 2avtA1 LYS 342 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 2avtA1 LYS 342 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 2avtA1 LYS 342 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 2avtA1 LYS 342 HG3 0.00 0.11 -0.04 -0.04 1.46 1.49 2avtA1 LYS 342 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 2avtA1 LYS 342 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 2avtA1 LYS 342 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2avtA1 LYS 342 HE3 -0.03 0.08 -0.02 -0.04 2.99 2.98 2avtA1 SER 343 H 0.04 -0.01 -0.05 -0.55 8.46 7.90 2avtA1 SER 343 HA 0.01 0.08 0.48 -0.75 4.49 4.31 2avtA1 SER 343 HB2 0.02 -0.12 0.21 -0.04 3.95 4.01 2avtA1 SER 343 HB3 0.03 0.01 0.18 -0.04 3.93 4.10 2avtA1 GLU 344 H 0.01 0.11 0.21 -0.55 8.60 8.39 2avtA1 GLU 344 HA 0.00 0.11 0.44 -0.75 4.29 4.09 2avtA1 GLU 344 HB2 0.01 0.06 0.18 -0.04 2.09 2.29 2avtA1 GLU 344 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 2avtA1 GLU 344 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 2avtA1 GLU 344 HG3 0.01 -0.00 0.13 -0.04 2.34 2.43 2avtA1 THR 345 H 0.01 -0.02 -0.15 -0.55 8.28 7.58 2avtA1 THR 345 HA 0.03 0.18 1.25 -0.75 4.39 5.10 2avtA1 THR 345 HB 0.03 0.11 0.05 -0.04 4.32 4.46 2avtA1 THR 345 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 2avtA1 VAL 346 H 0.07 0.56 0.34 -0.55 8.24 8.66 2avtA1 VAL 346 HA -0.01 0.11 0.94 -0.75 4.13 4.42 2avtA1 VAL 346 HB -0.00 0.05 -0.11 -0.04 2.12 2.03 2avtA1 VAL 346 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.92 2avtA1 VAL 346 HG23 -0.04 0.03 -0.22 -0.04 0.95 0.67 2avtA1 LYS 347 H -0.08 0.80 0.28 -0.55 8.42 8.87 2avtA1 LYS 347 HA -0.02 0.16 1.00 -0.75 4.32 4.70 2avtA1 LYS 347 HB2 -0.11 0.10 0.06 -0.04 1.87 1.88 2avtA1 LYS 347 HB3 -0.30 0.00 -0.01 -0.04 1.79 1.45 2avtA1 LYS 347 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.34 2avtA1 LYS 347 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.23 2avtA1 LYS 347 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 2avtA1 LYS 347 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.54 2avtA1 LYS 347 HE2 0.07 -0.02 -0.11 -0.04 2.99 2.90 2avtA1 LYS 347 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 2avtA1 ILE 348 H 0.03 0.72 0.41 -0.55 8.25 8.86 2avtA1 ILE 348 HA -0.22 0.39 1.24 -0.75 4.18 4.84 2avtA1 ILE 348 HB 0.16 -0.09 0.11 -0.04 1.89 2.03 2avtA1 ILE 348 HG12 -0.03 0.05 -0.23 -0.04 1.49 1.24 2avtA1 ILE 348 HG13 0.19 -0.02 -0.19 -0.04 1.21 1.15 2avtA1 ILE 348 HG23 -0.61 0.02 -0.20 -0.04 0.93 0.10 2avtA1 ILE 348 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 2avtA1 HIS 349 H -0.25 0.72 0.33 -0.55 8.41 8.67 2avtA1 HIS 349 HA -0.20 0.31 1.18 -0.75 4.63 5.17 2avtA1 HIS 349 HB2 -0.25 -0.04 0.16 -0.04 3.26 3.09 2avtA1 HIS 349 HB3 -0.29 0.01 -0.02 -0.04 3.20 2.86 2avtA1 HIS 349 HD2 -0.39 0.05 -0.09 -0.04 6.97 6.49 2avtA1 HIS 349 HE1 -0.33 -0.04 -0.15 -0.04 7.75 7.18 2avtA1 PHE 350 H 0.36 0.60 0.30 -0.55 8.34 9.04 2avtA1 PHE 350 HA 0.18 0.21 1.03 -0.75 4.62 5.29 2avtA1 PHE 350 HB2 0.08 -0.02 -0.04 -0.04 3.15 3.13 2avtA1 PHE 350 HB3 0.07 0.06 -0.11 -0.04 3.06 3.03 2avtA1 PHE 350 HD2 -0.05 0.05 -0.19 -0.04 7.28 7.05 2avtA1 PHE 350 HE2 -0.44 -0.02 -0.17 -0.04 7.38 6.72 2avtA1 PHE 350 HZ -0.15 -0.03 -0.16 -0.04 7.32 6.94 2avtA1 LEU 351 H 0.28 0.26 -0.01 -0.55 8.37 8.36 2avtA1 LEU 351 HA 0.16 -0.03 0.86 -0.75 4.35 4.60 2avtA1 LEU 351 HB2 0.15 0.15 0.15 -0.04 1.64 2.05 2avtA1 LEU 351 HB3 0.11 -0.13 0.22 -0.04 1.64 1.80 2avtA1 LEU 351 HG 0.15 0.12 -0.04 -0.04 1.64 1.84 2avtA1 LEU 351 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 2avtA1 LEU 351 HD23 0.09 -0.04 -0.09 -0.04 0.89 0.82 2avtA1 SER 352 H 0.12 0.11 0.16 -0.55 8.46 8.30 2avtA1 SER 352 HA 0.08 0.26 0.78 -0.75 4.49 4.85 2avtA1 SER 352 HB2 0.06 0.06 0.15 -0.04 3.95 4.18 2avtA1 SER 352 HB3 0.07 0.01 0.07 -0.04 3.93 4.04 2avtA1 PRO 353 HA 0.09 0.10 0.48 -0.51 4.44 4.60 2avtA1 PRO 353 HB2 0.05 -0.03 0.10 -0.04 2.28 2.36 2avtA1 PRO 353 HB3 0.05 0.11 0.26 -0.04 2.02 2.40 2avtA1 PRO 353 HG2 0.03 0.01 0.16 -0.04 2.03 2.19 2avtA1 PRO 353 HG3 0.03 0.10 0.20 -0.04 2.03 2.31 2avtA1 PRO 353 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 2avtA1 PRO 353 HD3 0.05 0.16 0.28 -0.04 3.65 4.09 2avtA1 VAL 354 H 0.08 -0.01 -0.41 -0.55 8.24 7.35 2avtA1 VAL 354 HA 0.11 0.25 0.81 -0.75 4.13 4.55 2avtA1 VAL 354 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 2avtA1 VAL 354 HG13 0.07 0.01 0.11 -0.04 0.97 1.12 2avtA1 VAL 354 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.86 2avtA1 ARG 355 H 0.14 0.53 -0.18 -0.55 8.46 8.40 2avtA1 ARG 355 HA 0.09 0.26 1.04 -0.75 4.34 4.97 2avtA1 ARG 355 HB2 0.13 -0.22 0.17 -0.04 1.90 1.93 2avtA1 ARG 355 HB3 0.10 0.15 0.10 -0.04 1.80 2.11 2avtA1 ARG 355 HG2 0.08 -0.17 -0.09 -0.04 1.67 1.45 2avtA1 ARG 355 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 2avtA1 ARG 355 HD2 0.06 0.07 0.06 -0.04 3.22 3.36 2avtA1 ARG 355 HD3 0.07 0.25 -0.24 -0.04 3.22 3.26 2avtA1 PRO 356 HA 0.05 0.26 0.57 -0.51 4.44 4.81 2avtA1 PRO 356 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 2avtA1 PRO 356 HB3 -0.07 -0.03 -0.17 -0.04 2.02 1.71 2avtA1 PRO 356 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 2avtA1 PRO 356 HG3 0.03 0.04 0.01 -0.04 2.03 2.07 2avtA1 PRO 356 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 2avtA1 PRO 356 HD3 0.06 0.19 0.25 -0.04 3.65 4.10 2avtA1 PHE 357 H -0.20 0.45 0.37 -0.55 8.34 8.41 2avtA1 PHE 357 HA -0.07 0.19 1.05 -0.75 4.62 5.03 2avtA1 PHE 357 HB2 -0.67 0.06 -0.04 -0.04 3.15 2.46 2avtA1 PHE 357 HB3 0.04 -0.05 0.06 -0.04 3.06 3.07 2avtA1 PHE 357 HD2 -0.22 0.08 -0.09 -0.04 7.28 7.01 2avtA1 PHE 357 HE2 -0.24 -0.03 -0.19 -0.04 7.38 6.88 2avtA1 PHE 357 HZ -0.97 -0.08 -0.16 -0.04 7.32 6.06 2avtA1 THR 358 H -0.06 0.44 0.36 -0.55 8.28 8.47 2avtA1 THR 358 HA -0.23 0.32 1.14 -0.75 4.39 4.86 2avtA1 THR 358 HB -0.16 0.02 0.11 -0.04 4.32 4.25 2avtA1 THR 358 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 2avtA1 LEU 359 H -0.24 0.58 0.46 -0.55 8.37 8.62 2avtA1 LEU 359 HA -0.22 0.30 1.06 -0.75 4.35 4.74 2avtA1 LEU 359 HB2 -0.22 -0.02 0.05 -0.04 1.64 1.40 2avtA1 LEU 359 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.39 2avtA1 LEU 359 HG -0.11 -0.03 -0.15 -0.04 1.64 1.31 2avtA1 LEU 359 HD13 -0.01 0.05 -0.37 -0.04 0.93 0.56 2avtA1 LEU 359 HD23 -0.31 -0.05 -0.15 -0.04 0.89 0.34 2avtA1 THR 360 H -0.21 0.50 0.38 -0.55 8.28 8.40 2avtA1 THR 360 HA -0.24 0.36 0.97 -0.75 4.39 4.73 2avtA1 THR 360 HB -0.11 0.04 0.19 -0.04 4.32 4.40 2avtA1 THR 360 HG23 -0.20 -0.01 -0.12 -0.04 1.22 0.86 2avtA1 PRO 361 HA 0.00 0.11 0.61 -0.51 4.44 4.65 2avtA1 PRO 361 HB2 0.05 -0.18 0.12 -0.04 2.28 2.23 2avtA1 PRO 361 HB3 0.11 0.07 0.22 -0.04 2.02 2.38 2avtA1 PRO 361 HG2 0.04 -0.02 0.22 -0.04 2.03 2.22 2avtA1 PRO 361 HG3 0.14 0.02 0.19 -0.04 2.03 2.34 2avtA1 PRO 361 HD2 -0.04 0.30 0.44 -0.04 3.68 4.34 2avtA1 PRO 361 HD3 0.01 0.20 0.29 -0.04 3.65 4.11 2avtA1 GLY 362 H 0.01 0.64 0.35 -0.55 8.43 8.88 2avtA1 GLY 362 HA2 -0.01 0.16 0.40 -0.51 4.01 4.04 2avtA1 GLY 362 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 2avtA1 ASP 363 H 0.01 0.02 -0.02 -0.55 8.40 7.87 2avtA1 ASP 363 HA 0.01 0.18 0.48 -0.75 4.63 4.55 2avtA1 ASP 363 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 2avtA1 ASP 363 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 2avtA1 GLU 364 H 0.01 0.18 -0.77 -0.55 8.60 7.46 2avtA1 GLU 364 HA 0.02 0.05 0.30 -0.75 4.29 3.91 2avtA1 GLU 364 HB2 0.01 -0.01 0.13 -0.04 2.09 2.19 2avtA1 GLU 364 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2avtA1 GLU 364 HG2 0.01 -0.07 -0.73 -0.04 2.34 1.50 2avtA1 GLU 364 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 2avtA1 GLU 365 H 0.02 -0.07 -0.13 -0.55 8.60 7.88 2avtA1 GLU 365 HA 0.01 0.24 0.86 -0.75 4.29 4.64 2avtA1 GLU 365 HB2 0.01 -0.09 -0.01 -0.04 2.09 1.96 2avtA1 GLU 365 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 2avtA1 GLU 365 HG2 0.01 0.11 -0.04 -0.04 2.34 2.37 2avtA1 GLU 365 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.09 2avtA1 GLU 366 H 0.04 0.02 0.10 -0.55 8.60 8.21 2avtA1 GLU 366 HA 0.02 0.24 0.88 -0.75 4.29 4.68 2avtA1 GLU 366 HB2 0.09 -0.06 0.05 -0.04 2.09 2.14 2avtA1 GLU 366 HB3 0.04 0.07 -0.01 -0.04 1.99 2.04 2avtA1 GLU 366 HG2 -0.02 0.11 -0.08 -0.04 2.34 2.30 2avtA1 GLU 366 HG3 0.01 -0.14 -0.31 -0.04 2.34 1.86 2avtA1 SER 367 H 0.04 0.27 0.10 -0.55 8.46 8.33 2avtA1 SER 367 HA 0.05 0.14 0.70 -0.75 4.49 4.62 2avtA1 SER 367 HB2 0.03 0.00 0.10 -0.04 3.95 4.04 2avtA1 SER 367 HB3 0.05 0.22 0.35 -0.04 3.93 4.51 2avtA1 PHE 368 H 0.16 0.36 -0.23 -0.55 8.34 8.07 2avtA1 PHE 368 HA -0.01 0.34 1.08 -0.75 4.62 5.28 2avtA1 PHE 368 HB2 -0.00 -0.08 -0.04 -0.04 3.15 2.99 2avtA1 PHE 368 HB3 -0.01 -0.09 0.18 -0.04 3.06 3.10 2avtA1 PHE 368 HD2 -0.00 0.05 0.05 -0.04 7.28 7.34 2avtA1 PHE 368 HE2 0.03 0.06 -0.13 -0.04 7.38 7.29 2avtA1 PHE 368 HZ 0.16 0.11 0.03 -0.04 7.32 7.58 2avtA1 ILE 369 H 0.08 0.61 0.35 -0.55 8.25 8.74 2avtA1 ILE 369 HA -0.25 0.32 1.19 -0.75 4.18 4.69 2avtA1 ILE 369 HB -0.04 -0.04 0.10 -0.04 1.89 1.86 2avtA1 ILE 369 HG12 -0.09 0.06 -0.07 -0.04 1.49 1.35 2avtA1 ILE 369 HG13 -0.02 -0.11 -0.39 -0.04 1.21 0.65 2avtA1 ILE 369 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.60 2avtA1 ILE 369 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 2avtA1 GLN 370 H -0.31 0.57 0.46 -0.55 8.47 8.63 2avtA1 GLN 370 HA -0.17 0.20 1.17 -0.75 4.36 4.80 2avtA1 GLN 370 HB2 -0.28 -0.07 0.16 -0.04 2.15 1.91 2avtA1 GLN 370 HB3 -0.16 0.05 0.13 -0.04 2.02 2.00 2avtA1 GLN 370 HG2 -0.16 0.02 0.10 -0.04 2.40 2.32 2avtA1 GLN 370 HG3 -0.95 -0.06 -0.22 -0.04 2.39 1.12 2avtA1 GLN 370 HE21 -0.02 0.35 -0.01 -0.04 6.97 7.25 2avtA1 GLN 370 HE22 -0.57 -0.08 -0.12 -0.04 7.69 6.88 2avtA1 LEU 371 H -0.15 0.75 0.39 -0.55 8.37 8.81 2avtA1 LEU 371 HA -0.25 0.23 0.90 -0.75 4.35 4.48 2avtA1 LEU 371 HB2 -0.11 -0.03 -0.16 -0.04 1.64 1.30 2avtA1 LEU 371 HB3 -0.12 -0.10 0.04 -0.04 1.64 1.43 2avtA1 LEU 371 HG -0.11 -0.01 -0.20 -0.04 1.64 1.27 2avtA1 LEU 371 HD13 -0.08 0.02 -0.18 -0.04 0.93 0.65 2avtA1 LEU 371 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.64 2avtA1 ILE 372 H -0.56 0.58 0.24 -0.55 8.25 7.96 2avtA1 ILE 372 HA -0.23 0.13 1.15 -0.75 4.18 4.48 2avtA1 ILE 372 HB -1.58 0.03 0.09 -0.04 1.89 0.39 2avtA1 ILE 372 HG12 -0.16 0.02 -0.09 -0.04 1.49 1.21 2avtA1 ILE 372 HG13 -0.35 -0.04 -0.42 -0.04 1.21 0.36 2avtA1 ILE 372 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2avtA1 ILE 372 HD13 -0.12 -0.01 -0.25 -0.04 0.88 0.46 2avtA1 THR 373 H -0.01 0.62 0.34 -0.55 8.28 8.67 2avtA1 THR 373 HA 0.05 0.05 0.62 -0.75 4.39 4.36 2avtA1 THR 373 HB 0.14 0.06 0.25 -0.04 4.32 4.73 2avtA1 THR 373 HG23 0.11 0.05 -0.04 -0.04 1.22 1.30 2avtA1 PRO 374 HA 0.41 -0.02 0.68 -0.51 4.44 5.00 2avtA1 PRO 374 HB2 0.26 0.12 0.20 -0.04 2.28 2.82 2avtA1 PRO 374 HB3 0.45 -0.08 0.05 -0.04 2.02 2.40 2avtA1 PRO 374 HG2 0.18 -0.06 -0.17 -0.04 2.03 1.94 2avtA1 PRO 374 HG3 0.25 0.15 -0.21 -0.04 2.03 2.18 2avtA1 PRO 374 HD2 0.15 0.03 -0.10 -0.04 3.68 3.72 2avtA1 PRO 374 HD3 0.25 0.20 0.06 -0.04 3.65 4.12 2avtA1 VAL 375 H 0.21 1.22 0.50 -0.55 8.24 9.61 2avtA1 VAL 375 HA 0.12 0.15 0.95 -0.75 4.13 4.59 2avtA1 VAL 375 HB 0.07 -0.08 -0.12 -0.04 2.12 1.95 2avtA1 VAL 375 HG13 0.05 0.02 -0.23 -0.04 0.97 0.77 2avtA1 VAL 375 HG23 0.10 -0.01 -0.11 -0.04 0.95 0.89 2avtA1 ARG 376 H 0.08 0.17 0.10 -0.55 8.46 8.26 2avtA1 ARG 376 HA 0.06 -0.00 0.45 -0.75 4.34 4.10 2avtA1 ARG 376 HB2 0.05 0.02 0.20 -0.04 1.90 2.13 2avtA1 ARG 376 HB3 0.04 -0.02 0.04 -0.04 1.80 1.83 2avtA1 ARG 376 HG2 0.06 -0.01 0.02 -0.04 1.67 1.70 2avtA1 ARG 376 HG3 0.07 0.05 0.10 -0.04 1.67 1.84 2avtA1 ARG 376 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 2avtA1 ARG 376 HD3 0.04 0.00 0.05 -0.04 3.22 3.27 2avtA1 THR 377 H 0.04 0.13 0.20 -0.55 8.28 8.11 2avtA1 THR 377 HA 0.02 0.13 0.21 -0.75 4.39 3.99