============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 10 1.000 32.533 3.655 24.913 -99.200 -91.000 HIS 45 0.900 25.745 -2.177 33.574 -99.200 -91.000 TYR 49 0.840 27.597 -7.096 32.377 -99.200 -91.000 HIS 53 0.900 27.385 -7.106 18.553 -99.200 -91.000 PHE 56 1.000 35.196 -5.718 25.997 -99.200 -91.000 TYR 71 0.840 44.486 -0.377 24.929 -99.200 -91.000 HIS 77 0.900 39.271 13.935 27.476 -99.200 -91.000 TRP 87 1.040 40.052 15.321 19.710 -99.200 -91.000 TRP6 87 1.020 39.760 14.033 21.599 -99.200 -91.000 PHE 102 1.000 28.696 17.185 17.247 -99.200 -91.000 HIS 111 0.900 36.005 15.522 16.396 -99.200 -91.000 TYR 134 0.840 40.398 -1.422 4.240 -99.200 -91.000 HIS 145 0.900 41.339 12.071 -0.365 -99.200 -91.000 PHE 175 1.000 14.121 -0.439 -5.647 -99.200 -91.000 HIS 180 0.900 19.450 -1.831 8.936 -99.200 -91.000 TYR 182 0.840 14.516 -3.810 17.144 -99.200 -91.000 HIS 193 0.900 11.242 9.841 14.045 -99.200 -91.000 TYR 197 0.840 6.694 5.186 5.713 -99.200 -91.000 PHE 247 1.000 22.715 -7.942 -11.186 -99.200 -91.000 TYR 276 0.840 32.216 -18.674 -0.543 -99.200 -91.000 HIS 284 0.900 21.544 -14.965 16.686 -99.200 -91.000 PHE 286 1.000 25.077 -15.160 7.529 -99.200 -91.000 HIS 288 0.900 30.710 -10.510 18.084 -99.200 -91.000 HIS 291 0.900 33.536 -12.258 6.221 -99.200 -91.000 PHE 295 1.000 26.375 -13.447 -3.780 -99.200 -91.000 HIS 296 0.900 21.748 -17.494 2.127 -99.200 -91.000 TRP 313 1.040 22.454 -13.457 4.991 -99.200 -91.000 TRP6 313 1.020 20.281 -13.037 5.809 -99.200 -91.000 TYR 314 0.840 23.553 -4.667 5.704 -99.200 -91.000 TRP 318 1.040 31.995 -7.988 14.865 -99.200 -91.000 TRP6 318 1.020 32.530 -7.119 16.982 -99.200 -91.000 PHE 320 1.000 29.794 1.933 9.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3docA1 MET 1 HA -0.03 -0.05 0.18 -0.75 4.52 3.87 3docA1 MET 1 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.10 3docA1 MET 1 HB3 -0.03 0.01 -0.08 -0.04 2.03 1.88 3docA1 MET 1 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.58 3docA1 MET 1 HG3 -0.02 -0.03 0.00 -0.04 2.56 2.47 3docA1 MET 1 HE3 -0.03 0.00 -0.08 -0.04 2.10 1.95 3docA1 ALA 2 H -0.05 0.07 0.02 -0.55 8.40 7.89 3docA1 ALA 2 HA -0.06 0.08 0.35 -0.75 4.34 3.97 3docA1 ALA 2 HB3 -0.09 0.02 -0.25 -0.04 1.41 1.06 3docA1 VAL 3 H -0.07 0.36 0.26 -0.55 8.24 8.25 3docA1 VAL 3 HA -0.06 0.11 0.46 -0.75 4.13 3.88 3docA1 VAL 3 HB -0.06 0.09 0.14 -0.04 2.12 2.24 3docA1 VAL 3 HG13 -0.08 0.00 -0.07 -0.04 0.97 0.78 3docA1 VAL 3 HG23 -0.07 0.00 -0.07 -0.04 0.95 0.77 3docA1 ARG 4 H -0.07 0.14 0.23 -0.55 8.46 8.20 3docA1 ARG 4 HA -0.09 0.28 1.01 -0.75 4.34 4.79 3docA1 ARG 4 HB2 -0.09 -0.05 0.30 -0.04 1.90 2.02 3docA1 ARG 4 HB3 -0.08 0.01 0.08 -0.04 1.80 1.77 3docA1 ARG 4 HG2 -0.06 0.03 -0.05 -0.04 1.67 1.55 3docA1 ARG 4 HG3 -0.06 -0.01 0.12 -0.04 1.67 1.69 3docA1 ARG 4 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.12 3docA1 ARG 4 HD3 -0.04 0.00 0.08 -0.04 3.22 3.22 3docA1 VAL 5 H -0.10 0.84 0.42 -0.55 8.24 8.85 3docA1 VAL 5 HA -0.20 0.22 1.43 -0.75 4.13 4.83 3docA1 VAL 5 HB -0.15 0.05 0.04 -0.04 2.12 2.02 3docA1 VAL 5 HG13 -0.12 0.00 -0.23 -0.04 0.97 0.59 3docA1 VAL 5 HG23 -0.09 -0.02 -0.23 -0.04 0.95 0.58 3docA1 ALA 6 H -0.36 0.43 0.31 -0.55 8.40 8.24 3docA1 ALA 6 HA -0.21 0.27 1.04 -0.75 4.34 4.69 3docA1 ALA 6 HB3 -0.88 -0.00 -0.08 -0.04 1.41 0.41 3docA1 ILE 7 H -0.02 0.67 0.29 -0.55 8.25 8.64 3docA1 ILE 7 HA 0.01 0.16 0.92 -0.75 4.18 4.52 3docA1 ILE 7 HB 0.09 0.03 0.22 -0.04 1.89 2.19 3docA1 ILE 7 HG12 0.06 -0.00 0.01 -0.04 1.49 1.51 3docA1 ILE 7 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.97 3docA1 ILE 7 HG23 0.23 -0.04 -0.26 -0.04 0.93 0.82 3docA1 ILE 7 HD13 0.12 0.03 -0.03 -0.04 0.88 0.97 3docA1 ASN 8 H 0.07 0.64 0.30 -0.55 8.53 9.00 3docA1 ASN 8 HA 0.22 0.15 1.08 -0.75 4.76 5.45 3docA1 ASN 8 HB2 0.27 0.07 0.03 -0.04 2.88 3.21 3docA1 ASN 8 HB3 0.23 -0.22 0.20 -0.04 2.79 2.96 3docA1 ASN 8 HD21 0.02 0.07 -0.05 -0.04 7.03 7.02 3docA1 ASN 8 HD22 0.23 -0.07 -0.01 -0.04 7.74 7.85 3docA1 GLY 9 H 0.19 0.69 0.27 -0.55 8.43 9.04 3docA1 GLY 9 HA2 0.18 -0.05 0.47 -0.51 4.01 4.09 3docA1 GLY 9 HA3 0.17 0.06 0.54 -0.51 4.01 4.26 3docA1 PHE 10 H 0.26 0.12 0.05 -0.55 8.34 8.21 3docA1 PHE 10 HA 0.05 0.16 0.49 -0.75 4.62 4.57 3docA1 PHE 10 HB2 0.06 -0.00 -0.06 -0.04 3.15 3.10 3docA1 PHE 10 HB3 0.05 -0.03 0.06 -0.04 3.06 3.09 3docA1 PHE 10 HD2 0.03 -0.05 -0.11 -0.04 7.28 7.11 3docA1 PHE 10 HE2 -0.02 0.12 -0.11 -0.04 7.38 7.34 3docA1 PHE 10 HZ -0.07 0.05 -0.06 -0.04 7.32 7.20 3docA1 GLY 11 H 0.11 0.05 -0.68 -0.55 8.43 7.36 3docA1 GLY 11 HA2 0.02 0.16 0.58 -0.51 4.01 4.25 3docA1 GLY 11 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 3docA1 ARG 12 H 0.01 0.14 0.12 -0.55 8.46 8.19 3docA1 ARG 12 HA -0.05 0.14 0.29 -0.75 4.34 3.97 3docA1 ARG 12 HB2 0.06 -0.04 0.09 -0.04 1.90 1.97 3docA1 ARG 12 HB3 0.07 0.05 0.05 -0.04 1.80 1.92 3docA1 ARG 12 HG2 0.03 0.05 0.12 -0.04 1.67 1.82 3docA1 ARG 12 HG3 0.05 -0.04 0.14 -0.04 1.67 1.78 3docA1 ARG 12 HD2 0.06 0.05 0.06 -0.04 3.22 3.36 3docA1 ARG 12 HD3 0.07 -0.04 0.07 -0.04 3.22 3.29 3docA1 ILE 13 H 0.04 0.07 -0.10 -0.55 8.25 7.71 3docA1 ILE 13 HA 0.07 0.08 0.54 -0.75 4.18 4.11 3docA1 ILE 13 HB 0.10 -0.03 0.12 -0.04 1.89 2.05 3docA1 ILE 13 HG12 0.19 0.03 -0.02 -0.04 1.49 1.65 3docA1 ILE 13 HG13 0.10 0.03 -0.26 -0.04 1.21 1.03 3docA1 ILE 13 HG23 0.09 0.01 0.07 -0.04 0.93 1.06 3docA1 ILE 13 HD13 0.29 0.01 -0.01 -0.04 0.88 1.14 3docA1 GLY 14 H 0.04 0.13 -0.13 -0.55 8.43 7.93 3docA1 GLY 14 HA2 0.07 0.02 0.47 -0.51 4.01 4.06 3docA1 GLY 14 HA3 0.10 0.19 0.30 -0.51 4.01 4.10 3docA1 ARG 15 H -0.29 0.50 -0.20 -0.55 8.46 7.91 3docA1 ARG 15 HA -0.48 0.03 0.43 -0.75 4.34 3.58 3docA1 ARG 15 HB2 -0.28 0.01 -0.01 -0.04 1.90 1.58 3docA1 ARG 15 HB3 -0.43 0.03 -0.02 -0.04 1.80 1.33 3docA1 ARG 15 HG2 -2.57 -0.09 -0.05 -0.04 1.67 -1.08 3docA1 ARG 15 HG3 -0.64 0.19 -0.28 -0.04 1.67 0.90 3docA1 ARG 15 HD2 -0.46 0.01 -0.22 -0.04 3.22 2.51 3docA1 ARG 15 HD3 -0.43 0.03 -0.07 -0.04 3.22 2.72 3docA1 ASN 16 H -0.06 0.53 -0.18 -0.55 8.53 8.28 3docA1 ASN 16 HA 0.06 0.06 0.44 -0.75 4.76 4.57 3docA1 ASN 16 HB2 0.04 0.09 0.11 -0.04 2.88 3.07 3docA1 ASN 16 HB3 0.05 -0.04 -0.04 -0.04 2.79 2.72 3docA1 ASN 16 HD21 0.20 -0.07 -0.03 -0.04 7.03 7.08 3docA1 ASN 16 HD22 0.13 -0.03 -0.09 -0.04 7.74 7.70 3docA1 ILE 17 H -0.04 0.46 -0.10 -0.55 8.25 8.02 3docA1 ILE 17 HA -0.19 0.08 0.48 -0.75 4.18 3.81 3docA1 ILE 17 HB -0.01 0.11 0.15 -0.04 1.89 2.10 3docA1 ILE 17 HG12 -0.11 0.03 0.10 -0.04 1.49 1.47 3docA1 ILE 17 HG13 -0.04 0.17 0.14 -0.04 1.21 1.44 3docA1 ILE 17 HG23 -0.08 0.00 -0.15 -0.04 0.93 0.66 3docA1 ILE 17 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 3docA1 LEU 18 H 0.03 0.36 -0.15 -0.55 8.37 8.07 3docA1 LEU 18 HA 0.06 -0.00 0.49 -0.75 4.35 4.15 3docA1 LEU 18 HB2 0.16 0.06 0.16 -0.04 1.64 1.98 3docA1 LEU 18 HB3 0.06 0.11 0.07 -0.04 1.64 1.84 3docA1 LEU 18 HG 0.15 -0.03 0.00 -0.04 1.64 1.72 3docA1 LEU 18 HD13 0.15 -0.00 -0.07 -0.04 0.93 0.97 3docA1 LEU 18 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 3docA1 ARG 19 H 0.03 0.54 -0.06 -0.55 8.46 8.43 3docA1 ARG 19 HA 0.38 0.03 0.42 -0.75 4.34 4.41 3docA1 ARG 19 HB2 0.32 -0.02 0.10 -0.04 1.90 2.26 3docA1 ARG 19 HB3 0.48 -0.01 0.05 -0.04 1.80 2.28 3docA1 ARG 19 HG2 -0.50 -0.01 0.02 -0.04 1.67 1.14 3docA1 ARG 19 HG3 -0.11 0.23 0.07 -0.04 1.67 1.82 3docA1 ARG 19 HD2 -0.20 0.15 0.01 -0.04 3.22 3.13 3docA1 ARG 19 HD3 0.01 -0.13 -0.12 -0.04 3.22 2.95 3docA1 ALA 20 H -0.16 0.70 -0.19 -0.55 8.40 8.21 3docA1 ALA 20 HA -0.13 0.01 0.53 -0.75 4.34 4.00 3docA1 ALA 20 HB3 -0.95 0.01 0.04 -0.04 1.41 0.46 3docA1 ILE 21 H -0.06 0.47 -0.18 -0.55 8.25 7.94 3docA1 ILE 21 HA -0.06 -0.02 0.47 -0.75 4.18 3.81 3docA1 ILE 21 HB 0.03 0.08 0.16 -0.04 1.89 2.12 3docA1 ILE 21 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.26 3docA1 ILE 21 HG13 -0.11 0.03 0.00 -0.04 1.21 1.09 3docA1 ILE 21 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.68 3docA1 ILE 21 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.60 3docA1 VAL 22 H 0.13 0.48 -0.05 -0.55 8.24 8.25 3docA1 VAL 22 HA 0.12 0.07 0.46 -0.75 4.13 4.02 3docA1 VAL 22 HB 0.31 0.07 0.17 -0.04 2.12 2.62 3docA1 VAL 22 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.88 3docA1 VAL 22 HG23 0.25 -0.01 0.01 -0.04 0.95 1.16 3docA1 GLU 23 H 0.19 0.64 -0.04 -0.55 8.60 8.85 3docA1 GLU 23 HA 0.08 0.05 0.35 -0.75 4.29 4.02 3docA1 GLU 23 HB2 0.39 0.04 0.13 -0.04 2.09 2.61 3docA1 GLU 23 HB3 0.24 -0.05 0.05 -0.04 1.99 2.18 3docA1 GLU 23 HG2 0.09 -0.02 0.05 -0.04 2.34 2.42 3docA1 GLU 23 HG3 0.27 0.05 0.10 -0.04 2.34 2.72 3docA1 SER 24 H 0.07 0.39 -0.34 -0.55 8.46 8.03 3docA1 SER 24 HA 0.06 0.04 0.39 -0.75 4.49 4.22 3docA1 SER 24 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.94 3docA1 SER 24 HB3 -0.01 0.13 0.16 -0.04 3.93 4.16 3docA1 GLY 25 H 0.04 0.36 -0.51 -0.55 8.43 7.77 3docA1 GLY 25 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 3docA1 GLY 25 HA3 0.01 0.01 0.54 -0.51 4.01 4.06 3docA1 ARG 26 H -0.01 0.07 -0.27 -0.55 8.46 7.70 3docA1 ARG 26 HA -0.03 0.05 0.22 -0.75 4.34 3.83 3docA1 ARG 26 HB2 -0.06 -0.25 0.04 -0.04 1.90 1.59 3docA1 ARG 26 HB3 -0.05 0.03 0.07 -0.04 1.80 1.81 3docA1 ARG 26 HG2 -0.06 0.03 0.04 -0.04 1.67 1.64 3docA1 ARG 26 HG3 -0.05 0.17 0.10 -0.04 1.67 1.85 3docA1 ARG 26 HD2 -0.12 0.01 -0.05 -0.04 3.22 3.03 3docA1 ARG 26 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.01 3docA1 THR 27 H -0.05 -0.03 0.24 -0.55 8.28 7.90 3docA1 THR 27 HA -0.06 0.23 0.65 -0.75 4.39 4.46 3docA1 THR 27 HB -0.03 -0.04 0.07 -0.04 4.32 4.27 3docA1 THR 27 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 3docA1 ASP 28 H -0.06 -0.05 0.09 -0.55 8.40 7.83 3docA1 ASP 28 HA -0.06 0.22 0.57 -0.75 4.63 4.61 3docA1 ASP 28 HB2 -0.05 0.04 0.13 -0.04 2.71 2.79 3docA1 ASP 28 HB3 -0.05 0.01 0.05 -0.04 2.70 2.67 3docA1 ILE 29 H -0.09 0.24 -0.23 -0.55 8.25 7.63 3docA1 ILE 29 HA -0.09 0.18 0.76 -0.75 4.18 4.28 3docA1 ILE 29 HB -0.09 0.04 -0.15 -0.04 1.89 1.65 3docA1 ILE 29 HG12 -0.08 -0.05 -0.32 -0.04 1.49 1.00 3docA1 ILE 29 HG13 -0.09 0.10 -0.02 -0.04 1.21 1.16 3docA1 ILE 29 HG23 -0.09 -0.04 -0.15 -0.04 0.93 0.61 3docA1 ILE 29 HD13 -0.11 -0.03 -0.10 -0.04 0.88 0.60 3docA1 GLN 30 H -0.10 0.64 0.18 -0.55 8.47 8.64 3docA1 GLN 30 HA -0.15 0.09 0.68 -0.75 4.36 4.22 3docA1 GLN 30 HB2 -0.21 0.06 -0.33 -0.04 2.15 1.63 3docA1 GLN 30 HB3 -0.14 0.03 -0.10 -0.04 2.02 1.76 3docA1 GLN 30 HG2 -0.23 0.06 -0.31 -0.04 2.40 1.88 3docA1 GLN 30 HG3 -0.73 -0.00 -0.00 -0.04 2.39 1.61 3docA1 GLN 30 HE21 -0.21 -0.00 -0.03 -0.04 6.97 6.68 3docA1 GLN 30 HE22 -0.50 0.01 -0.04 -0.04 7.69 7.12 3docA1 VAL 31 H 0.02 0.17 0.09 -0.55 8.24 7.97 3docA1 VAL 31 HA -0.03 0.19 0.78 -0.75 4.13 4.32 3docA1 VAL 31 HB 0.15 0.01 0.16 -0.04 2.12 2.39 3docA1 VAL 31 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 3docA1 VAL 31 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.87 3docA1 VAL 32 H -0.06 0.61 0.38 -0.55 8.24 8.62 3docA1 VAL 32 HA 0.07 0.23 0.92 -0.75 4.13 4.59 3docA1 VAL 32 HB 0.01 0.01 0.11 -0.04 2.12 2.21 3docA1 VAL 32 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.78 3docA1 VAL 32 HG23 -0.10 0.02 -0.25 -0.04 0.95 0.58 3docA1 ALA 33 H -0.03 0.23 0.19 -0.55 8.40 8.25 3docA1 ALA 33 HA 0.11 0.23 0.66 -0.75 4.34 4.59 3docA1 ALA 33 HB3 0.09 0.02 -0.11 -0.04 1.41 1.36 3docA1 ILE 34 H 0.19 0.69 0.33 -0.55 8.25 8.91 3docA1 ILE 34 HA 0.09 0.21 0.88 -0.75 4.18 4.60 3docA1 ILE 34 HB -0.13 0.05 0.06 -0.04 1.89 1.82 3docA1 ILE 34 HG12 -0.18 -0.01 -0.02 -0.04 1.49 1.23 3docA1 ILE 34 HG13 -0.08 0.00 -0.57 -0.04 1.21 0.51 3docA1 ILE 34 HG23 -0.21 -0.02 -0.22 -0.04 0.93 0.44 3docA1 ILE 34 HD13 -0.56 0.01 -0.16 -0.04 0.88 0.13 3docA1 ASN 35 H 0.19 0.59 0.30 -0.55 8.53 9.07 3docA1 ASN 35 HA 0.17 0.18 0.85 -0.75 4.76 5.21 3docA1 ASN 35 HB2 0.24 0.07 -0.14 -0.04 2.88 3.01 3docA1 ASN 35 HB3 0.23 -0.08 0.10 -0.04 2.79 3.00 3docA1 ASN 35 HD21 -0.01 0.21 -0.11 -0.04 7.03 7.08 3docA1 ASN 35 HD22 0.09 -0.08 -0.14 -0.04 7.74 7.56 3docA1 ASP 36 H 0.10 0.68 0.15 -0.55 8.40 8.78 3docA1 ASP 36 HA 0.12 -0.06 0.61 -0.75 4.63 4.55 3docA1 ASP 36 HB2 0.16 0.02 -0.18 -0.04 2.71 2.66 3docA1 ASP 36 HB3 0.10 0.17 -0.12 -0.04 2.70 2.80 3docA1 LEU 37 H 0.09 0.07 0.15 -0.55 8.37 8.13 3docA1 LEU 37 HA 0.05 0.31 0.97 -0.75 4.35 4.92 3docA1 LEU 37 HB2 0.06 0.00 0.05 -0.04 1.64 1.71 3docA1 LEU 37 HB3 0.04 0.06 0.12 -0.04 1.64 1.82 3docA1 LEU 37 HG 0.08 -0.10 -0.09 -0.04 1.64 1.49 3docA1 LEU 37 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 3docA1 LEU 37 HD23 0.04 0.01 -0.34 -0.04 0.89 0.56 3docA1 GLY 38 H 0.07 -0.07 -0.09 -0.55 8.43 7.80 3docA1 GLY 38 HA2 0.04 0.15 0.66 -0.51 4.01 4.36 3docA1 GLY 38 HA3 0.06 -0.01 0.27 -0.51 4.01 3.83 3docA1 PRO 39 HA 0.03 0.14 0.40 -0.51 4.44 4.50 3docA1 PRO 39 HB2 0.03 -0.20 0.08 -0.04 2.28 2.16 3docA1 PRO 39 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 3docA1 PRO 39 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 3docA1 PRO 39 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 3docA1 PRO 39 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 3docA1 PRO 39 HD3 0.04 0.21 0.24 -0.04 3.65 4.09 3docA1 VAL 40 H 0.02 0.22 0.14 -0.55 8.24 8.07 3docA1 VAL 40 HA 0.02 0.10 0.20 -0.75 4.13 3.70 3docA1 VAL 40 HB 0.00 -0.04 0.05 -0.04 2.12 2.10 3docA1 VAL 40 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 3docA1 VAL 40 HG23 -0.02 0.01 0.03 -0.04 0.95 0.94 3docA1 GLU 41 H 0.03 0.04 -0.29 -0.55 8.60 7.84 3docA1 GLU 41 HA 0.05 0.16 0.49 -0.75 4.29 4.23 3docA1 GLU 41 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 3docA1 GLU 41 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 3docA1 GLU 41 HG2 0.03 0.03 0.01 -0.04 2.34 2.36 3docA1 GLU 41 HG3 0.05 0.01 0.07 -0.04 2.34 2.44 3docA1 THR 42 H 0.06 0.14 -0.16 -0.55 8.28 7.77 3docA1 THR 42 HA 0.10 0.08 0.46 -0.75 4.39 4.28 3docA1 THR 42 HB 0.08 0.08 0.09 -0.04 4.32 4.53 3docA1 THR 42 HG23 0.09 0.00 -0.05 -0.04 1.22 1.22 3docA1 ASN 43 H 0.11 0.44 -0.20 -0.55 8.53 8.33 3docA1 ASN 43 HA 0.22 0.02 0.34 -0.75 4.76 4.58 3docA1 ASN 43 HB2 0.10 0.10 -0.05 -0.04 2.88 2.99 3docA1 ASN 43 HB3 0.28 0.02 -0.10 -0.04 2.79 2.95 3docA1 ASN 43 HD21 0.12 -0.13 -0.23 -0.04 7.03 6.74 3docA1 ASN 43 HD22 0.06 0.07 -0.26 -0.04 7.74 7.57 3docA1 ALA 44 H 0.11 0.31 -0.43 -0.55 8.40 7.85 3docA1 ALA 44 HA 0.11 0.07 0.50 -0.75 4.34 4.27 3docA1 ALA 44 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 3docA1 HIS 45 H 0.21 0.48 -0.08 -0.55 8.41 8.48 3docA1 HIS 45 HA 0.14 0.03 0.49 -0.75 4.63 4.54 3docA1 HIS 45 HB2 0.10 0.00 0.15 -0.04 3.26 3.47 3docA1 HIS 45 HB3 0.09 0.08 0.23 -0.04 3.20 3.56 3docA1 HIS 45 HD2 0.08 -0.01 -0.10 -0.04 6.97 6.90 3docA1 HIS 45 HE1 -0.09 -0.00 -0.02 -0.04 7.75 7.59 3docA1 LEU 46 H 0.16 0.51 -0.09 -0.55 8.37 8.40 3docA1 LEU 46 HA 0.01 0.10 0.49 -0.75 4.35 4.19 3docA1 LEU 46 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 3docA1 LEU 46 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 3docA1 LEU 46 HG 0.15 0.08 0.04 -0.04 1.64 1.87 3docA1 LEU 46 HD13 0.08 -0.04 -0.07 -0.04 0.93 0.86 3docA1 LEU 46 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 3docA1 LEU 47 H 0.03 0.33 -0.36 -0.55 8.37 7.83 3docA1 LEU 47 HA -0.18 0.02 0.60 -0.75 4.35 4.03 3docA1 LEU 47 HB2 0.11 0.02 0.10 -0.04 1.64 1.83 3docA1 LEU 47 HB3 -0.04 0.10 0.09 -0.04 1.64 1.76 3docA1 LEU 47 HG -0.75 0.02 -0.13 -0.04 1.64 0.75 3docA1 LEU 47 HD13 -0.15 -0.03 -0.00 -0.04 0.93 0.71 3docA1 LEU 47 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 3docA1 ARG 48 H -0.09 0.47 -0.10 -0.55 8.46 8.19 3docA1 ARG 48 HA -0.11 0.05 0.51 -0.75 4.34 4.03 3docA1 ARG 48 HB2 -0.24 0.13 0.23 -0.04 1.90 1.99 3docA1 ARG 48 HB3 -0.84 -0.08 0.04 -0.04 1.80 0.88 3docA1 ARG 48 HG2 -0.06 -0.02 0.08 -0.04 1.67 1.63 3docA1 ARG 48 HG3 -0.02 0.14 0.08 -0.04 1.67 1.83 3docA1 ARG 48 HD2 0.13 -0.05 -0.02 -0.04 3.22 3.24 3docA1 ARG 48 HD3 0.04 -0.04 0.03 -0.04 3.22 3.21 3docA1 TYR 49 H -0.13 0.38 -0.24 -0.55 8.29 7.75 3docA1 TYR 49 HA -0.03 0.12 0.94 -0.75 4.56 4.84 3docA1 TYR 49 HB2 -0.31 0.02 0.07 -0.04 3.06 2.80 3docA1 TYR 49 HB3 -0.09 -0.06 -0.10 -0.04 2.98 2.69 3docA1 TYR 49 HD2 -0.30 0.04 -0.02 -0.04 7.15 6.83 3docA1 TYR 49 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 3docA1 ASP 50 H 0.06 0.48 -0.02 -0.55 8.40 8.38 3docA1 ASP 50 HA 0.06 0.23 1.24 -0.75 4.63 5.40 3docA1 ASP 50 HB2 0.07 0.22 -0.08 -0.04 2.71 2.88 3docA1 ASP 50 HB3 0.11 -0.02 0.08 -0.04 2.70 2.82 3docA1 SER 51 H 0.04 0.21 0.12 -0.55 8.46 8.28 3docA1 SER 51 HA 0.02 0.27 0.92 -0.75 4.49 4.95 3docA1 SER 51 HB2 0.02 0.03 0.16 -0.04 3.95 4.12 3docA1 SER 51 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 3docA1 VAL 52 H -0.02 -0.08 -0.27 -0.55 8.24 7.32 3docA1 VAL 52 HA -0.10 0.22 0.81 -0.75 4.13 4.30 3docA1 VAL 52 HB -0.14 -0.08 0.08 -0.04 2.12 1.94 3docA1 VAL 52 HG13 -0.69 0.00 -0.23 -0.04 0.97 0.02 3docA1 VAL 52 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.74 3docA1 HIS 53 H -0.03 -0.04 -0.00 -0.55 8.41 7.79 3docA1 HIS 53 HA -0.17 0.20 0.75 -0.75 4.63 4.65 3docA1 HIS 53 HB2 0.00 0.06 -0.00 -0.04 3.26 3.28 3docA1 HIS 53 HB3 -0.15 0.09 0.06 -0.04 3.20 3.16 3docA1 HIS 53 HD2 0.08 0.01 -0.01 -0.04 6.97 7.00 3docA1 HIS 53 HE1 0.10 -0.20 0.02 -0.04 7.75 7.63 3docA1 GLY 54 H -0.00 0.15 -0.19 -0.55 8.43 7.84 3docA1 GLY 54 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 3docA1 GLY 54 HA3 -0.05 0.10 0.41 -0.51 4.01 3.95 3docA1 ARG 55 H -0.00 0.07 0.15 -0.55 8.46 8.13 3docA1 ARG 55 HA -0.00 0.12 0.52 -0.75 4.34 4.22 3docA1 ARG 55 HB2 0.00 -0.07 0.14 -0.04 1.90 1.94 3docA1 ARG 55 HB3 -0.02 0.15 0.01 -0.04 1.80 1.90 3docA1 ARG 55 HG2 0.14 0.07 0.05 -0.04 1.67 1.89 3docA1 ARG 55 HG3 0.15 -0.11 0.02 -0.04 1.67 1.69 3docA1 ARG 55 HD2 0.11 -0.05 0.01 -0.04 3.22 3.24 3docA1 ARG 55 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 3docA1 PHE 56 H 0.06 0.47 0.31 -0.55 8.34 8.63 3docA1 PHE 56 HA -0.02 0.06 0.56 -0.75 4.62 4.47 3docA1 PHE 56 HB2 -0.05 0.25 0.22 -0.04 3.15 3.53 3docA1 PHE 56 HB3 -0.11 -0.05 0.23 -0.04 3.06 3.09 3docA1 PHE 56 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 3docA1 PHE 56 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 3docA1 PHE 56 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.25 3docA1 PRO 57 HA -0.15 0.11 0.28 -0.51 4.44 4.17 3docA1 PRO 57 HB2 -0.14 -0.00 0.16 -0.04 2.28 2.25 3docA1 PRO 57 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 3docA1 PRO 57 HG2 -0.17 0.02 0.06 -0.04 2.03 1.90 3docA1 PRO 57 HG3 -0.08 0.04 0.10 -0.04 2.03 2.05 3docA1 PRO 57 HD2 -0.39 0.05 0.21 -0.04 3.68 3.51 3docA1 PRO 57 HD3 -0.03 0.29 0.34 -0.04 3.65 4.21 3docA1 LYS 58 H -0.66 0.21 -0.41 -0.55 8.42 7.00 3docA1 LYS 58 HA -0.15 0.11 0.81 -0.75 4.32 4.33 3docA1 LYS 58 HB2 -0.51 -0.05 -0.06 -0.04 1.87 1.21 3docA1 LYS 58 HB3 -0.12 0.12 0.03 -0.04 1.79 1.79 3docA1 LYS 58 HG2 -0.09 -0.08 0.14 -0.04 1.46 1.39 3docA1 LYS 58 HG3 -0.17 0.09 -0.19 -0.04 1.46 1.14 3docA1 LYS 58 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 3docA1 LYS 58 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 3docA1 LYS 58 HE2 -0.03 -0.04 0.09 -0.04 2.99 2.97 3docA1 LYS 58 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.94 3docA1 GLU 59 H -0.04 0.09 0.11 -0.55 8.60 8.22 3docA1 GLU 59 HA 0.01 0.06 0.48 -0.75 4.29 4.08 3docA1 GLU 59 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 3docA1 GLU 59 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 3docA1 GLU 59 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 3docA1 GLU 59 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 3docA1 VAL 60 H 0.04 0.14 0.11 -0.55 8.24 7.98 3docA1 VAL 60 HA 0.06 0.29 0.96 -0.75 4.13 4.68 3docA1 VAL 60 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 3docA1 VAL 60 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 3docA1 VAL 60 HG23 0.20 0.06 -0.26 -0.04 0.95 0.91 3docA1 GLU 61 H 0.00 0.50 0.16 -0.55 8.60 8.72 3docA1 GLU 61 HA 0.02 0.13 0.84 -0.75 4.29 4.52 3docA1 GLU 61 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 3docA1 GLU 61 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 3docA1 GLU 61 HG2 0.01 0.01 -0.16 -0.04 2.34 2.16 3docA1 GLU 61 HG3 -0.00 0.07 -0.11 -0.04 2.34 2.25 3docA1 VAL 62 H 0.02 0.19 0.22 -0.55 8.24 8.12 3docA1 VAL 62 HA -0.00 0.32 0.95 -0.75 4.13 4.64 3docA1 VAL 62 HB 0.02 -0.03 0.18 -0.04 2.12 2.25 3docA1 VAL 62 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 3docA1 VAL 62 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3docA1 ALA 63 H -0.01 0.52 -0.02 -0.55 8.40 8.35 3docA1 ALA 63 HA -0.00 0.08 0.67 -0.75 4.34 4.34 3docA1 ALA 63 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.31 3docA1 GLY 64 H -0.00 0.13 0.04 -0.55 8.43 8.05 3docA1 GLY 64 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 3docA1 GLY 64 HA3 -0.01 0.09 0.56 -0.51 4.01 4.13 3docA1 ASP 65 H -0.03 0.15 0.17 -0.55 8.40 8.15 3docA1 ASP 65 HA -0.04 0.06 0.55 -0.75 4.63 4.45 3docA1 ASP 65 HB2 -0.06 -0.00 0.22 -0.04 2.71 2.83 3docA1 ASP 65 HB3 -0.09 0.17 0.35 -0.04 2.70 3.09 3docA1 THR 66 H -0.03 0.42 -0.75 -0.55 8.28 7.37 3docA1 THR 66 HA -0.05 0.31 0.90 -0.75 4.39 4.79 3docA1 THR 66 HB -0.03 0.35 -0.03 -0.04 4.32 4.57 3docA1 THR 66 HG23 -0.03 -0.05 -0.22 -0.04 1.22 0.89 3docA1 ILE 67 H -0.05 0.37 0.34 -0.55 8.25 8.35 3docA1 ILE 67 HA -0.03 0.35 0.93 -0.75 4.18 4.67 3docA1 ILE 67 HB -0.07 -0.01 -0.32 -0.04 1.89 1.44 3docA1 ILE 67 HG12 -0.04 -0.01 -0.23 -0.04 1.49 1.16 3docA1 ILE 67 HG13 -0.02 0.05 -0.08 -0.04 1.21 1.11 3docA1 ILE 67 HG23 -0.10 0.06 -0.05 -0.04 0.93 0.79 3docA1 ILE 67 HD13 -0.05 -0.00 -0.16 -0.04 0.88 0.63 3docA1 ASP 68 H -0.04 0.43 0.21 -0.55 8.40 8.45 3docA1 ASP 68 HA -0.16 0.31 0.98 -0.75 4.63 5.00 3docA1 ASP 68 HB2 -0.05 0.00 -0.31 -0.04 2.71 2.31 3docA1 ASP 68 HB3 -0.04 -0.02 0.11 -0.04 2.70 2.71 3docA1 VAL 69 H -0.32 0.25 0.15 -0.55 8.24 7.76 3docA1 VAL 69 HA 0.01 0.38 0.97 -0.75 4.13 4.74 3docA1 VAL 69 HB 0.19 0.07 0.13 -0.04 2.12 2.47 3docA1 VAL 69 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.79 3docA1 VAL 69 HG23 -0.13 0.01 -0.04 -0.04 0.95 0.75 3docA1 GLY 70 H -0.20 -0.14 -0.10 -0.55 8.43 7.45 3docA1 GLY 70 HA2 -0.03 -0.01 0.20 -0.51 4.01 3.66 3docA1 GLY 70 HA3 -0.01 0.28 0.90 -0.51 4.01 4.68 3docA1 TYR 71 H -0.36 -0.05 0.13 -0.55 8.29 7.46 3docA1 TYR 71 HA 0.01 0.21 0.82 -0.75 4.56 4.85 3docA1 TYR 71 HB2 0.00 0.03 0.17 -0.04 3.06 3.22 3docA1 TYR 71 HB3 0.01 0.09 -0.16 -0.04 2.98 2.88 3docA1 TYR 71 HD2 0.01 0.05 -0.20 -0.04 7.15 6.96 3docA1 TYR 71 HE2 0.01 0.08 -0.07 -0.04 6.85 6.84 3docA1 GLY 72 H -0.05 -0.10 0.04 -0.55 8.43 7.77 3docA1 GLY 72 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 3docA1 GLY 72 HA3 0.08 0.32 0.87 -0.51 4.01 4.77 3docA1 PRO 73 HA -0.04 0.05 0.29 -0.51 4.44 4.23 3docA1 PRO 73 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.19 3docA1 PRO 73 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.90 3docA1 PRO 73 HG2 0.00 0.05 0.03 -0.04 2.03 2.08 3docA1 PRO 73 HG3 -0.00 -0.00 0.00 -0.04 2.03 1.99 3docA1 PRO 73 HD2 0.03 0.18 0.18 -0.04 3.68 4.02 3docA1 PRO 73 HD3 0.01 0.06 0.19 -0.04 3.65 3.88 3docA1 ILE 74 H -0.05 0.45 0.40 -0.55 8.25 8.50 3docA1 ILE 74 HA 0.03 0.24 0.81 -0.75 4.18 4.50 3docA1 ILE 74 HB -0.06 -0.11 0.10 -0.04 1.89 1.78 3docA1 ILE 74 HG12 0.07 0.18 -0.08 -0.04 1.49 1.62 3docA1 ILE 74 HG13 -0.11 0.09 0.06 -0.04 1.21 1.20 3docA1 ILE 74 HG23 0.01 0.01 -0.33 -0.04 0.93 0.58 3docA1 ILE 74 HD13 -0.09 -0.06 -0.07 -0.04 0.88 0.62 3docA1 LYS 75 H 0.04 0.34 0.12 -0.55 8.42 8.37 3docA1 LYS 75 HA -0.07 0.09 0.68 -0.75 4.32 4.27 3docA1 LYS 75 HB2 0.10 0.13 0.24 -0.04 1.87 2.29 3docA1 LYS 75 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 3docA1 LYS 75 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.32 3docA1 LYS 75 HG3 -0.10 0.02 0.05 -0.04 1.46 1.39 3docA1 LYS 75 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.57 3docA1 LYS 75 HD3 0.04 0.07 0.03 -0.04 1.68 1.78 3docA1 LYS 75 HE2 0.05 0.04 -0.00 -0.04 2.99 3.04 3docA1 LYS 75 HE3 0.12 0.03 0.01 -0.04 2.99 3.10 3docA1 VAL 76 H -0.13 0.69 0.43 -0.55 8.24 8.68 3docA1 VAL 76 HA -0.01 0.18 1.16 -0.75 4.13 4.70 3docA1 VAL 76 HB -0.07 -0.07 0.05 -0.04 2.12 1.99 3docA1 VAL 76 HG13 -0.07 0.00 -0.08 -0.04 0.97 0.78 3docA1 VAL 76 HG23 -0.10 0.03 -0.17 -0.04 0.95 0.67 3docA1 HIS 77 H 0.19 0.80 0.44 -0.55 8.41 9.30 3docA1 HIS 77 HA -0.00 0.22 1.00 -0.75 4.63 5.09 3docA1 HIS 77 HB2 0.01 -0.06 0.10 -0.04 3.26 3.27 3docA1 HIS 77 HB3 -0.06 -0.10 0.09 -0.04 3.20 3.09 3docA1 HIS 77 HD2 0.17 0.15 -0.11 -0.04 6.97 7.14 3docA1 HIS 77 HE1 0.05 0.03 -0.04 -0.04 7.75 7.74 3docA1 ALA 78 H 0.09 0.22 0.07 -0.55 8.40 8.22 3docA1 ALA 78 HA 0.05 -0.05 0.27 -0.75 4.34 3.86 3docA1 ALA 78 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 3docA1 VAL 79 H 0.00 0.17 -0.14 -0.55 8.24 7.72 3docA1 VAL 79 HA -0.04 0.17 0.93 -0.75 4.13 4.43 3docA1 VAL 79 HB -0.18 -0.03 -0.05 -0.04 2.12 1.82 3docA1 VAL 79 HG13 -0.16 0.02 -0.27 -0.04 0.97 0.53 3docA1 VAL 79 HG23 -0.09 0.02 -0.35 -0.04 0.95 0.49 3docA1 ARG 80 H -0.03 0.21 0.07 -0.55 8.46 8.17 3docA1 ARG 80 HA 0.03 0.01 0.19 -0.75 4.34 3.82 3docA1 ARG 80 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.99 3docA1 ARG 80 HB3 0.01 0.04 -0.07 -0.04 1.80 1.74 3docA1 ARG 80 HG2 0.03 0.00 0.02 -0.04 1.67 1.69 3docA1 ARG 80 HG3 0.01 -0.01 0.04 -0.04 1.67 1.68 3docA1 ARG 80 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 3docA1 ARG 80 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3docA1 ASN 81 H -0.08 0.09 -0.08 -0.55 8.53 7.91 3docA1 ASN 81 HA -0.18 0.34 1.20 -0.75 4.76 5.36 3docA1 ASN 81 HB2 -0.06 0.08 0.06 -0.04 2.88 2.91 3docA1 ASN 81 HB3 -0.04 -0.02 -0.02 -0.04 2.79 2.67 3docA1 ASN 81 HD21 -0.09 0.07 -0.07 -0.04 7.03 6.91 3docA1 ASN 81 HD22 -0.07 0.01 0.03 -0.04 7.74 7.67 3docA1 PRO 82 HA -0.39 0.07 0.05 -0.51 4.44 3.66 3docA1 PRO 82 HB2 -0.65 0.04 -0.04 -0.04 2.28 1.58 3docA1 PRO 82 HB3 -1.04 0.02 0.07 -0.04 2.02 1.03 3docA1 PRO 82 HG2 -1.19 0.04 0.05 -0.04 2.03 0.89 3docA1 PRO 82 HG3 -0.79 0.05 0.05 -0.04 2.03 1.29 3docA1 PRO 82 HD2 -0.42 0.14 0.15 -0.04 3.68 3.50 3docA1 PRO 82 HD3 -0.51 0.24 0.34 -0.04 3.65 3.68 3docA1 ALA 83 H -0.21 0.07 -0.65 -0.55 8.40 7.06 3docA1 ALA 83 HA -0.15 0.30 0.80 -0.75 4.34 4.53 3docA1 ALA 83 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 3docA1 GLU 84 H -0.21 0.62 0.11 -0.55 8.60 8.57 3docA1 GLU 84 HA -0.14 0.28 0.88 -0.75 4.29 4.56 3docA1 GLU 84 HB2 -0.13 -0.03 0.10 -0.04 2.09 1.98 3docA1 GLU 84 HB3 -0.12 -0.01 0.08 -0.04 1.99 1.90 3docA1 GLU 84 HG2 -0.08 0.08 -0.01 -0.04 2.34 2.28 3docA1 GLU 84 HG3 -0.09 -0.06 -0.25 -0.04 2.34 1.90 3docA1 LEU 85 H -0.40 -0.00 -0.33 -0.55 8.37 7.09 3docA1 LEU 85 HA -0.56 0.05 0.35 -0.75 4.35 3.44 3docA1 LEU 85 HB2 -1.10 0.08 -0.03 -0.04 1.64 0.55 3docA1 LEU 85 HB3 -2.25 0.03 -0.10 -0.04 1.64 -0.72 3docA1 LEU 85 HG -0.47 -0.04 -0.15 -0.04 1.64 0.94 3docA1 LEU 85 HD13 -0.27 -0.00 -0.09 -0.04 0.93 0.53 3docA1 LEU 85 HD23 -0.75 -0.01 -0.11 -0.04 0.89 -0.01 3docA1 PRO 86 HA -0.09 0.18 0.66 -0.51 4.44 4.68 3docA1 PRO 86 HB2 0.02 -0.02 0.22 -0.04 2.28 2.45 3docA1 PRO 86 HB3 -0.07 0.07 0.12 -0.04 2.02 2.10 3docA1 PRO 86 HG2 -0.25 0.04 0.01 -0.04 2.03 1.79 3docA1 PRO 86 HG3 -0.14 0.04 0.05 -0.04 2.03 1.94 3docA1 PRO 86 HD2 -1.13 0.05 0.00 -0.04 3.68 2.56 3docA1 PRO 86 HD3 -0.50 0.10 0.14 -0.04 3.65 3.35 3docA1 TRP 87 H 0.02 0.74 -0.24 -0.55 7.97 7.94 3docA1 TRP 87 HA -0.04 0.03 0.27 -0.75 4.62 4.13 3docA1 TRP 87 HB2 -0.01 0.29 -0.42 -0.04 3.23 3.04 3docA1 TRP 87 HB3 -0.01 0.02 -0.25 -0.04 3.23 2.95 3docA1 TRP 87 HD1 0.10 0.12 -0.05 -0.04 7.22 7.35 3docA1 TRP 87 HE1 0.35 -0.07 -0.08 -0.04 10.20 10.36 3docA1 TRP 87 HE3 -0.09 0.13 -0.50 -0.04 7.59 7.09 3docA1 TRP 87 HZ2 0.01 -0.07 -0.23 -0.04 7.44 7.11 3docA1 TRP 87 HZ3 -0.19 0.07 -0.20 -0.04 7.13 6.77 3docA1 TRP 87 HH2 -0.06 -0.03 -0.32 -0.04 7.19 6.73 3docA1 LYS 88 H 0.13 0.23 -0.04 -0.55 8.42 8.20 3docA1 LYS 88 HA 0.09 0.28 0.64 -0.75 4.32 4.57 3docA1 LYS 88 HB2 0.07 0.08 0.12 -0.04 1.87 2.09 3docA1 LYS 88 HB3 0.05 -0.05 0.13 -0.04 1.79 1.88 3docA1 LYS 88 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 3docA1 LYS 88 HG3 0.04 -0.01 -0.28 -0.04 1.46 1.17 3docA1 LYS 88 HD2 0.04 0.15 0.07 -0.04 1.69 1.91 3docA1 LYS 88 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3docA1 LYS 88 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 3docA1 LYS 88 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 3docA1 GLU 89 H 0.07 0.05 -0.13 -0.55 8.60 8.05 3docA1 GLU 89 HA 0.05 0.06 0.36 -0.75 4.29 4.00 3docA1 GLU 89 HB2 0.04 -0.04 0.10 -0.04 2.09 2.14 3docA1 GLU 89 HB3 0.08 0.08 0.05 -0.04 1.99 2.16 3docA1 GLU 89 HG2 0.07 0.05 -0.21 -0.04 2.34 2.21 3docA1 GLU 89 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 3docA1 GLU 90 H 0.16 0.18 -0.56 -0.55 8.60 7.82 3docA1 GLU 90 HA 0.09 0.15 0.59 -0.75 4.29 4.37 3docA1 GLU 90 HB2 0.25 -0.05 -0.07 -0.04 2.09 2.18 3docA1 GLU 90 HB3 0.14 -0.00 0.01 -0.04 1.99 2.09 3docA1 GLU 90 HG2 0.17 -0.15 -0.13 -0.04 2.34 2.19 3docA1 GLU 90 HG3 0.33 0.09 -0.01 -0.04 2.34 2.71 3docA1 ASN 91 H 0.06 0.34 -0.48 -0.55 8.53 7.91 3docA1 ASN 91 HA 0.01 0.07 0.29 -0.75 4.76 4.38 3docA1 ASN 91 HB2 0.02 0.01 -0.99 -0.04 2.88 1.88 3docA1 ASN 91 HB3 -0.01 -0.05 0.22 -0.04 2.79 2.91 3docA1 ASN 91 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.90 3docA1 ASN 91 HD22 0.02 0.08 -0.13 -0.04 7.74 7.67 3docA1 VAL 92 H -0.02 0.33 -0.21 -0.55 8.24 7.79 3docA1 VAL 92 HA -0.17 0.10 0.60 -0.75 4.13 3.91 3docA1 VAL 92 HB -0.29 -0.01 -0.05 -0.04 2.12 1.73 3docA1 VAL 92 HG13 -0.55 -0.05 -0.31 -0.04 0.97 0.02 3docA1 VAL 92 HG23 -0.54 -0.01 -0.21 -0.04 0.95 0.14 3docA1 ASP 93 H -0.12 0.45 0.34 -0.55 8.40 8.52 3docA1 ASP 93 HA -0.06 0.14 0.79 -0.75 4.63 4.74 3docA1 ASP 93 HB2 -0.09 -0.01 0.20 -0.04 2.71 2.78 3docA1 ASP 93 HB3 -0.06 0.01 0.05 -0.04 2.70 2.65 3docA1 ILE 94 H -0.16 0.36 0.16 -0.55 8.25 8.06 3docA1 ILE 94 HA -0.11 0.33 0.97 -0.75 4.18 4.62 3docA1 ILE 94 HB -0.12 -0.07 -0.07 -0.04 1.89 1.60 3docA1 ILE 94 HG12 -0.06 0.18 -0.44 -0.04 1.49 1.12 3docA1 ILE 94 HG13 -0.08 -0.08 -0.36 -0.04 1.21 0.65 3docA1 ILE 94 HG23 -0.09 -0.01 -0.38 -0.04 0.93 0.42 3docA1 ILE 94 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 3docA1 ALA 95 H -0.18 0.60 0.28 -0.55 8.40 8.56 3docA1 ALA 95 HA -0.40 0.10 0.91 -0.75 4.34 4.19 3docA1 ALA 95 HB3 -0.46 -0.01 0.06 -0.04 1.41 0.95 3docA1 LEU 96 H -0.18 0.82 0.35 -0.55 8.37 8.80 3docA1 LEU 96 HA -0.09 0.21 1.08 -0.75 4.35 4.79 3docA1 LEU 96 HB2 -0.04 -0.09 0.17 -0.04 1.64 1.63 3docA1 LEU 96 HB3 -0.05 0.02 0.03 -0.04 1.64 1.59 3docA1 LEU 96 HG -0.12 0.10 -0.07 -0.04 1.64 1.51 3docA1 LEU 96 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 3docA1 LEU 96 HD23 -0.10 0.00 -0.23 -0.04 0.89 0.52 3docA1 GLU 97 H -0.03 0.72 0.25 -0.55 8.60 8.99 3docA1 GLU 97 HA 0.09 0.01 0.71 -0.75 4.29 4.35 3docA1 GLU 97 HB2 0.06 0.13 0.04 -0.04 2.09 2.28 3docA1 GLU 97 HB3 0.13 -0.15 0.21 -0.04 1.99 2.14 3docA1 GLU 97 HG2 0.37 0.13 0.02 -0.04 2.34 2.82 3docA1 GLU 97 HG3 0.28 0.01 -0.05 -0.04 2.34 2.53 3docA1 CYS 98 H 0.15 0.48 0.41 -0.55 8.50 9.00 3docA1 CYS 98 HA 0.12 0.05 0.93 -0.75 4.58 4.93 3docA1 CYS 98 HB2 0.12 0.32 0.18 -0.04 2.97 3.54 3docA1 CYS 98 HB3 0.10 -0.17 0.16 -0.04 2.97 3.03 3docA1 THR 99 H 0.22 0.04 0.04 -0.55 8.28 8.03 3docA1 THR 99 HA 0.13 0.15 0.63 -0.75 4.39 4.55 3docA1 THR 99 HB 0.18 0.07 0.08 -0.04 4.32 4.61 3docA1 THR 99 HG23 0.33 0.02 -0.13 -0.04 1.22 1.40 3docA1 GLY 100 H 0.10 0.09 -0.14 -0.55 8.43 7.93 3docA1 GLY 100 HA2 0.03 0.04 0.27 -0.51 4.01 3.83 3docA1 GLY 100 HA3 0.01 0.20 0.58 -0.51 4.01 4.30 3docA1 ILE 101 H -0.09 -0.08 -0.42 -0.55 8.25 7.11 3docA1 ILE 101 HA -0.22 0.25 0.77 -0.75 4.18 4.21 3docA1 ILE 101 HB -0.95 -0.04 -0.06 -0.04 1.89 0.80 3docA1 ILE 101 HG12 -0.13 0.13 -0.22 -0.04 1.49 1.23 3docA1 ILE 101 HG13 -0.17 0.02 -0.04 -0.04 1.21 0.97 3docA1 ILE 101 HG23 -0.59 0.02 0.02 -0.04 0.93 0.34 3docA1 ILE 101 HD13 -0.12 0.05 -0.14 -0.04 0.88 0.63 3docA1 PHE 102 H 0.04 -0.05 -0.09 -0.55 8.34 7.69 3docA1 PHE 102 HA 0.04 0.31 0.93 -0.75 4.62 5.14 3docA1 PHE 102 HB2 0.10 -0.05 0.02 -0.04 3.15 3.17 3docA1 PHE 102 HB3 0.05 0.06 -0.04 -0.04 3.06 3.10 3docA1 PHE 102 HD2 0.05 -0.06 -0.05 -0.04 7.28 7.18 3docA1 PHE 102 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 3docA1 PHE 102 HZ 0.01 0.12 0.03 -0.04 7.32 7.44 3docA1 THR 103 H 0.04 0.20 -0.30 -0.55 8.28 7.68 3docA1 THR 103 HA 0.11 0.08 -0.01 -0.75 4.39 3.82 3docA1 THR 103 HB 0.05 0.22 0.08 -0.04 4.32 4.63 3docA1 THR 103 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 3docA1 SER 104 H 0.07 0.06 -0.19 -0.55 8.46 7.86 3docA1 SER 104 HA 0.05 0.01 0.51 -0.75 4.49 4.30 3docA1 SER 104 HB2 0.04 0.09 0.11 -0.04 3.95 4.15 3docA1 SER 104 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 3docA1 ARG 105 H 0.04 0.64 0.13 -0.55 8.46 8.72 3docA1 ARG 105 HA 0.05 0.06 0.15 -0.75 4.34 3.85 3docA1 ARG 105 HB2 0.03 0.07 -0.35 -0.04 1.90 1.61 3docA1 ARG 105 HB3 0.03 -0.02 0.09 -0.04 1.80 1.85 3docA1 ARG 105 HG2 0.04 -0.04 -0.37 -0.04 1.67 1.26 3docA1 ARG 105 HG3 0.04 -0.06 -0.01 -0.04 1.67 1.59 3docA1 ARG 105 HD2 0.03 0.37 0.08 -0.04 3.22 3.65 3docA1 ARG 105 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3docA1 ASP 106 H 0.04 0.08 -0.21 -0.55 8.40 7.76 3docA1 ASP 106 HA 0.04 0.14 0.14 -0.75 4.63 4.19 3docA1 ASP 106 HB2 0.04 -0.02 -0.07 -0.04 2.71 2.61 3docA1 ASP 106 HB3 0.03 0.07 0.02 -0.04 2.70 2.78 3docA1 LYS 107 H 0.07 0.05 -0.47 -0.55 8.42 7.52 3docA1 LYS 107 HA 0.07 0.10 0.56 -0.75 4.32 4.30 3docA1 LYS 107 HB2 0.16 0.12 -0.05 -0.04 1.87 2.05 3docA1 LYS 107 HB3 0.28 -0.02 -0.01 -0.04 1.79 2.00 3docA1 LYS 107 HG2 0.08 -0.05 -0.07 -0.04 1.46 1.38 3docA1 LYS 107 HG3 0.09 -0.12 -0.04 -0.04 1.46 1.35 3docA1 LYS 107 HD2 0.19 0.06 0.03 -0.04 1.69 1.92 3docA1 LYS 107 HD3 0.15 0.03 -0.00 -0.04 1.68 1.81 3docA1 LYS 107 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 3docA1 LYS 107 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 3docA1 ALA 108 H 0.12 0.61 -0.02 -0.55 8.40 8.56 3docA1 ALA 108 HA 0.20 -0.07 0.41 -0.75 4.34 4.13 3docA1 ALA 108 HB3 0.13 0.03 -0.00 -0.04 1.41 1.52 3docA1 ALA 109 H 0.06 0.37 -0.61 -0.55 8.40 7.68 3docA1 ALA 109 HA 0.09 0.05 0.22 -0.75 4.34 3.94 3docA1 ALA 109 HB3 0.04 0.03 0.00 -0.04 1.41 1.44 3docA1 LEU 110 H -0.03 0.53 -0.50 -0.55 8.37 7.82 3docA1 LEU 110 HA -0.04 0.07 0.50 -0.75 4.35 4.13 3docA1 LEU 110 HB2 -0.26 0.01 -0.03 -0.04 1.64 1.32 3docA1 LEU 110 HB3 -0.16 -0.12 -0.12 -0.04 1.64 1.20 3docA1 LEU 110 HG -0.05 0.25 0.16 -0.04 1.64 1.96 3docA1 LEU 110 HD13 -0.09 -0.04 0.03 -0.04 0.93 0.79 3docA1 LEU 110 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3docA1 HIS 111 H -0.03 0.39 -0.21 -0.55 8.41 8.01 3docA1 HIS 111 HA 0.13 0.14 0.36 -0.75 4.63 4.51 3docA1 HIS 111 HB2 0.08 0.13 0.02 -0.04 3.26 3.45 3docA1 HIS 111 HB3 0.21 -0.04 -0.04 -0.04 3.20 3.29 3docA1 HIS 111 HD2 0.05 0.26 0.16 -0.04 6.97 7.40 3docA1 HIS 111 HE1 0.19 -0.07 -0.04 -0.04 7.75 7.78 3docA1 LEU 112 H 0.12 0.24 -0.51 -0.55 8.37 7.68 3docA1 LEU 112 HA 0.10 0.37 0.47 -0.75 4.35 4.53 3docA1 LEU 112 HB2 0.05 0.14 0.06 -0.04 1.64 1.85 3docA1 LEU 112 HB3 0.05 0.03 -0.00 -0.04 1.64 1.67 3docA1 LEU 112 HG 0.08 -0.15 -0.13 -0.04 1.64 1.40 3docA1 LEU 112 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 3docA1 LEU 112 HD23 0.04 0.05 -0.24 -0.04 0.89 0.70 3docA1 GLU 113 H 0.03 0.35 -0.22 -0.55 8.60 8.21 3docA1 GLU 113 HA 0.02 0.07 0.48 -0.75 4.29 4.10 3docA1 GLU 113 HB2 -0.03 0.18 0.27 -0.04 2.09 2.47 3docA1 GLU 113 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 3docA1 GLU 113 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 3docA1 GLU 113 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 3docA1 ALA 114 H 0.03 0.37 -0.02 -0.55 8.40 8.23 3docA1 ALA 114 HA -0.06 0.19 0.38 -0.75 4.34 4.09 3docA1 ALA 114 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 3docA1 GLY 115 H 0.10 0.26 -0.98 -0.55 8.43 7.27 3docA1 GLY 115 HA2 0.07 0.07 0.16 -0.51 4.01 3.81 3docA1 GLY 115 HA3 0.13 -0.10 0.67 -0.51 4.01 4.20 3docA1 ALA 116 H 0.26 0.27 -0.08 -0.55 8.40 8.31 3docA1 ALA 116 HA 0.02 0.32 0.44 -0.75 4.34 4.37 3docA1 ALA 116 HB3 -0.02 -0.05 -0.15 -0.04 1.41 1.15 3docA1 LYS 117 H -0.03 0.32 0.17 -0.55 8.42 8.33 3docA1 LYS 117 HA 0.02 0.13 0.68 -0.75 4.32 4.39 3docA1 LYS 117 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 3docA1 LYS 117 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.83 3docA1 LYS 117 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 3docA1 LYS 117 HG3 -0.02 0.13 0.22 -0.04 1.46 1.75 3docA1 LYS 117 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 3docA1 LYS 117 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.65 3docA1 LYS 117 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3docA1 LYS 117 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3docA1 ARG 118 H -0.03 0.25 0.26 -0.55 8.46 8.38 3docA1 ARG 118 HA 0.01 0.27 0.67 -0.75 4.34 4.53 3docA1 ARG 118 HB2 -0.04 -0.10 -0.06 -0.04 1.90 1.67 3docA1 ARG 118 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 3docA1 ARG 118 HG2 -0.01 -0.04 -0.53 -0.04 1.67 1.05 3docA1 ARG 118 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 3docA1 ARG 118 HD2 0.02 -0.06 0.20 -0.04 3.22 3.34 3docA1 ARG 118 HD3 0.01 0.26 0.34 -0.04 3.22 3.79 3docA1 VAL 119 H 0.01 0.60 0.30 -0.55 8.24 8.60 3docA1 VAL 119 HA -0.07 0.23 0.97 -0.75 4.13 4.52 3docA1 VAL 119 HB 0.05 -0.06 0.11 -0.04 2.12 2.17 3docA1 VAL 119 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3docA1 VAL 119 HG23 0.08 0.02 -0.27 -0.04 0.95 0.74 3docA1 ILE 120 H -0.07 0.63 0.31 -0.55 8.25 8.57 3docA1 ILE 120 HA -0.01 0.26 0.98 -0.75 4.18 4.66 3docA1 ILE 120 HB -0.06 -0.03 0.07 -0.04 1.89 1.83 3docA1 ILE 120 HG12 -0.03 0.02 -0.14 -0.04 1.49 1.30 3docA1 ILE 120 HG13 -0.04 -0.02 -0.42 -0.04 1.21 0.68 3docA1 ILE 120 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 3docA1 ILE 120 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.56 3docA1 VAL 121 H 0.03 0.71 0.37 -0.55 8.24 8.80 3docA1 VAL 121 HA 0.07 0.14 0.94 -0.75 4.13 4.52 3docA1 VAL 121 HB 0.06 0.01 0.15 -0.04 2.12 2.30 3docA1 VAL 121 HG13 0.10 -0.04 -0.07 -0.04 0.97 0.91 3docA1 VAL 121 HG23 0.09 0.03 -0.07 -0.04 0.95 0.96 3docA1 SER 122 H 0.11 0.47 0.26 -0.55 8.46 8.75 3docA1 SER 122 HA 0.18 0.14 0.43 -0.75 4.49 4.48 3docA1 SER 122 HB2 0.32 -0.01 0.14 -0.04 3.95 4.37 3docA1 SER 122 HB3 0.11 0.05 -0.03 -0.04 3.93 4.02 3docA1 ALA 123 H 0.13 0.28 -0.61 -0.55 8.40 7.66 3docA1 ALA 123 HA 0.10 0.22 0.42 -0.75 4.34 4.32 3docA1 ALA 123 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 3docA1 PRO 124 HA 0.04 0.01 0.52 -0.51 4.44 4.49 3docA1 PRO 124 HB2 0.02 0.02 -0.06 -0.04 2.28 2.21 3docA1 PRO 124 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 3docA1 PRO 124 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 3docA1 PRO 124 HG3 0.01 -0.02 -0.04 -0.04 2.03 1.93 3docA1 PRO 124 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 3docA1 PRO 124 HD3 0.01 0.12 -0.07 -0.04 3.65 3.67 3docA1 ALA 125 H 0.03 0.16 0.12 -0.55 8.40 8.16 3docA1 ALA 125 HA 0.04 0.12 0.73 -0.75 4.34 4.48 3docA1 ALA 125 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 3docA1 ASP 126 H 0.03 0.15 -0.04 -0.55 8.40 7.99 3docA1 ASP 126 HA 0.02 0.03 0.40 -0.75 4.63 4.33 3docA1 ASP 126 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 3docA1 ASP 126 HB3 0.02 -0.07 0.16 -0.04 2.70 2.77 3docA1 GLY 127 H 0.01 0.16 0.25 -0.55 8.43 8.32 3docA1 GLY 127 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 3docA1 GLY 127 HA3 0.02 0.05 0.67 -0.51 4.01 4.23 3docA1 ALA 128 H 0.01 0.24 -0.04 -0.55 8.40 8.06 3docA1 ALA 128 HA 0.01 0.05 0.41 -0.75 4.34 4.07 3docA1 ALA 128 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 3docA1 ASP 129 H 0.00 0.52 0.40 -0.55 8.40 8.78 3docA1 ASP 129 HA 0.02 0.07 0.48 -0.75 4.63 4.44 3docA1 ASP 129 HB2 0.00 -0.00 0.13 -0.04 2.71 2.80 3docA1 ASP 129 HB3 0.17 0.04 0.14 -0.04 2.70 3.00 3docA1 LEU 130 H -0.11 0.16 -0.09 -0.55 8.37 7.79 3docA1 LEU 130 HA -0.14 0.14 0.34 -0.75 4.35 3.94 3docA1 LEU 130 HB2 -0.82 0.15 -0.17 -0.04 1.64 0.76 3docA1 LEU 130 HB3 -0.35 -0.08 -0.15 -0.04 1.64 1.01 3docA1 LEU 130 HG -0.12 -0.04 -0.09 -0.04 1.64 1.35 3docA1 LEU 130 HD13 -0.12 0.03 0.06 -0.04 0.93 0.86 3docA1 LEU 130 HD23 -0.12 0.01 -0.25 -0.04 0.89 0.48 3docA1 THR 131 H -0.07 0.29 0.09 -0.55 8.28 8.05 3docA1 THR 131 HA -0.02 0.17 1.05 -0.75 4.39 4.84 3docA1 THR 131 HB -0.02 0.05 0.07 -0.04 4.32 4.38 3docA1 THR 131 HG23 0.01 -0.03 -0.16 -0.04 1.22 1.00 3docA1 VAL 132 H -0.01 0.80 0.27 -0.55 8.24 8.75 3docA1 VAL 132 HA -0.02 0.21 0.85 -0.75 4.13 4.41 3docA1 VAL 132 HB -0.00 0.00 -0.02 -0.04 2.12 2.06 3docA1 VAL 132 HG13 0.03 -0.03 -0.43 -0.04 0.97 0.50 3docA1 VAL 132 HG23 -0.03 0.04 -0.28 -0.04 0.95 0.64 3docA1 VAL 133 H -0.01 0.21 0.03 -0.55 8.24 7.92 3docA1 VAL 133 HA 0.03 0.22 0.65 -0.75 4.13 4.29 3docA1 VAL 133 HB -0.01 -0.08 0.10 -0.04 2.12 2.09 3docA1 VAL 133 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 3docA1 VAL 133 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 3docA1 TYR 134 H 0.11 0.22 -0.08 -0.55 8.29 7.99 3docA1 TYR 134 HA -0.04 -0.02 0.38 -0.75 4.56 4.13 3docA1 TYR 134 HB2 -0.07 0.03 0.01 -0.04 3.06 2.99 3docA1 TYR 134 HB3 -0.06 0.03 0.04 -0.04 2.98 2.95 3docA1 TYR 134 HD2 -0.05 -0.00 -0.23 -0.04 7.15 6.83 3docA1 TYR 134 HE2 -0.04 0.09 -0.08 -0.04 6.85 6.77 3docA1 GLY 135 H -0.68 0.10 0.12 -0.55 8.43 7.42 3docA1 GLY 135 HA2 -0.24 0.09 0.35 -0.51 4.01 3.70 3docA1 GLY 135 HA3 -0.06 0.19 0.70 -0.51 4.01 4.33 3docA1 VAL 136 H -0.09 0.42 -0.33 -0.55 8.24 7.69 3docA1 VAL 136 HA -0.06 0.32 1.07 -0.75 4.13 4.72 3docA1 VAL 136 HB -0.03 -0.04 0.02 -0.04 2.12 2.02 3docA1 VAL 136 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.68 3docA1 VAL 136 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.58 3docA1 ASN 137 H -0.06 0.32 0.17 -0.55 8.53 8.42 3docA1 ASN 137 HA -0.05 0.25 0.78 -0.75 4.76 4.99 3docA1 ASN 137 HB2 -0.03 0.05 0.20 -0.04 2.88 3.06 3docA1 ASN 137 HB3 -0.03 0.16 0.03 -0.04 2.79 2.91 3docA1 ASN 137 HD21 -0.03 0.43 0.19 -0.04 7.03 7.57 3docA1 ASN 137 HD22 -0.03 0.06 0.11 -0.04 7.74 7.84 3docA1 ASN 138 H -0.13 0.07 -0.15 -0.55 8.53 7.77 3docA1 ASN 138 HA -0.08 0.06 0.38 -0.75 4.76 4.37 3docA1 ASN 138 HB2 -0.44 -0.28 0.17 -0.04 2.88 2.29 3docA1 ASN 138 HB3 -0.27 0.07 -0.00 -0.04 2.79 2.55 3docA1 ASN 138 HD21 -0.32 0.10 -0.08 -0.04 7.03 6.69 3docA1 ASN 138 HD22 -0.41 0.01 -0.05 -0.04 7.74 7.25 3docA1 ASP 139 H -0.09 0.09 -0.32 -0.55 8.40 7.54 3docA1 ASP 139 HA -0.03 0.20 0.62 -0.75 4.63 4.66 3docA1 ASP 139 HB2 -0.03 0.05 0.14 -0.04 2.71 2.83 3docA1 ASP 139 HB3 -0.06 -0.02 0.02 -0.04 2.70 2.60 3docA1 LYS 140 H -0.01 0.51 -0.47 -0.55 8.42 7.89 3docA1 LYS 140 HA 0.03 0.21 0.80 -0.75 4.32 4.60 3docA1 LYS 140 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 3docA1 LYS 140 HB3 0.04 -0.03 0.14 -0.04 1.79 1.89 3docA1 LYS 140 HG2 -0.01 -0.13 -0.32 -0.04 1.46 0.96 3docA1 LYS 140 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 3docA1 LYS 140 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 3docA1 LYS 140 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3docA1 LYS 140 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3docA1 LYS 140 HE3 -0.01 0.06 -0.14 -0.04 2.99 2.87 3docA1 LEU 141 H 0.04 0.23 -0.24 -0.55 8.37 7.86 3docA1 LEU 141 HA 0.44 -0.01 0.71 -0.75 4.35 4.73 3docA1 LEU 141 HB2 0.05 0.12 0.07 -0.04 1.64 1.83 3docA1 LEU 141 HB3 0.10 0.09 -0.10 -0.04 1.64 1.69 3docA1 LEU 141 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 3docA1 LEU 141 HD13 0.04 0.00 -0.08 -0.04 0.93 0.86 3docA1 LEU 141 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 3docA1 THR 142 H 0.15 0.10 0.20 -0.55 8.28 8.17 3docA1 THR 142 HA -0.06 0.25 0.85 -0.75 4.39 4.68 3docA1 THR 142 HB -0.17 -0.05 0.18 -0.04 4.32 4.24 3docA1 THR 142 HG23 -0.10 0.08 -0.22 -0.04 1.22 0.94 3docA1 LYS 143 H -0.08 0.16 0.18 -0.55 8.42 8.13 3docA1 LYS 143 HA -0.03 0.30 0.62 -0.75 4.32 4.45 3docA1 ASP 144 H -0.20 -0.05 -0.30 -0.55 8.40 7.30 3docA1 ASP 144 HA -0.05 0.19 0.44 -0.75 4.63 4.46 3docA1 ASP 144 HB2 -0.22 -0.02 0.00 -0.04 2.71 2.43 3docA1 ASP 144 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.67 3docA1 HIS 145 H -0.16 0.17 -0.37 -0.55 8.41 7.51 3docA1 HIS 145 HA 0.00 -0.02 0.58 -0.75 4.63 4.44 3docA1 HIS 145 HB2 -0.00 0.17 0.13 -0.04 3.26 3.52 3docA1 HIS 145 HB3 0.00 -0.07 -0.09 -0.04 3.20 3.00 3docA1 HIS 145 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 3docA1 HIS 145 HE1 -0.01 0.37 0.14 -0.04 7.75 8.21 3docA1 LEU 146 H 0.09 0.00 0.24 -0.55 8.37 8.16 3docA1 LEU 146 HA 0.04 0.35 0.98 -0.75 4.35 4.97 3docA1 LEU 146 HB2 0.04 -0.11 0.07 -0.04 1.64 1.60 3docA1 LEU 146 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 3docA1 LEU 146 HG 0.03 0.11 -0.06 -0.04 1.64 1.68 3docA1 LEU 146 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3docA1 LEU 146 HD23 0.01 0.06 -0.14 -0.04 0.89 0.78 3docA1 VAL 147 H 0.05 0.05 0.18 -0.55 8.24 7.97 3docA1 VAL 147 HA 0.03 0.30 0.97 -0.75 4.13 4.68 3docA1 VAL 147 HB 0.04 -0.12 0.17 -0.04 2.12 2.17 3docA1 VAL 147 HG13 0.06 0.01 -0.11 -0.04 0.97 0.88 3docA1 VAL 147 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 3docA1 ILE 148 H 0.01 0.75 0.31 -0.55 8.25 8.77 3docA1 ILE 148 HA -0.02 0.10 1.24 -0.75 4.18 4.75 3docA1 ILE 148 HB -0.05 0.11 0.07 -0.04 1.89 1.98 3docA1 ILE 148 HG12 -0.01 0.13 -0.04 -0.04 1.49 1.53 3docA1 ILE 148 HG13 -0.02 -0.13 -0.31 -0.04 1.21 0.71 3docA1 ILE 148 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.54 3docA1 ILE 148 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 3docA1 SER 149 H -0.01 0.56 0.44 -0.55 8.46 8.90 3docA1 SER 149 HA 0.03 0.22 1.16 -0.75 4.49 5.15 3docA1 SER 149 HB2 0.03 0.02 0.17 -0.04 3.95 4.13 3docA1 SER 149 HB3 0.01 0.02 0.28 -0.04 3.93 4.20 3docA1 ASN 150 H 0.04 0.66 0.26 -0.55 8.53 8.94 3docA1 ASN 150 HA -0.01 0.14 0.73 -0.75 4.76 4.87 3docA1 ASN 150 HB2 -0.09 -0.00 0.01 -0.04 2.88 2.76 3docA1 ASN 150 HB3 -0.10 0.02 0.00 -0.04 2.79 2.67 3docA1 ASN 150 HD21 -0.49 -0.08 -0.21 -0.04 7.03 6.21 3docA1 ASN 150 HD22 -1.05 0.02 -0.09 -0.04 7.74 6.58 3docA1 ALA 151 H 0.08 -0.03 -0.55 -0.55 8.40 7.35 3docA1 ALA 151 HA 0.08 -0.08 0.05 -0.75 4.34 3.63 3docA1 ALA 151 HB3 0.08 0.04 -0.18 -0.04 1.41 1.30 3docA1 SER 152 H 0.10 0.10 0.11 -0.55 8.46 8.22 3docA1 SER 152 HA -0.18 0.35 0.89 -0.75 4.49 4.79 3docA1 SER 152 HB2 -0.10 0.01 0.10 -0.04 3.95 3.92 3docA1 SER 152 HB3 -0.03 0.07 -0.16 -0.04 3.93 3.77 3docA1 CYS 153 H -0.41 0.22 0.15 -0.55 8.50 7.91 3docA1 CYS 153 HA 0.15 0.17 0.40 -0.75 4.58 4.55 3docA1 CYS 153 HB2 0.36 0.01 0.06 -0.04 2.97 3.36 3docA1 CYS 153 HB3 -0.10 0.20 0.21 -0.04 2.97 3.24 3docA1 THR 154 H 0.04 0.07 -0.11 -0.55 8.28 7.74 3docA1 THR 154 HA -0.67 0.15 0.29 -0.75 4.39 3.42 3docA1 THR 154 HB -0.03 -0.10 -0.03 -0.04 4.32 4.12 3docA1 THR 154 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.00 3docA1 THR 155 H -0.05 0.02 -0.34 -0.55 8.28 7.36 3docA1 THR 155 HA -0.07 0.08 0.37 -0.75 4.39 4.01 3docA1 THR 155 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 3docA1 THR 155 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.01 3docA1 ASN 156 H 0.03 0.63 -0.09 -0.55 8.53 8.55 3docA1 ASN 156 HA 0.02 0.01 0.44 -0.75 4.76 4.48 3docA1 ASN 156 HB2 0.14 0.08 0.06 -0.04 2.88 3.12 3docA1 ASN 156 HB3 0.08 0.01 0.04 -0.04 2.79 2.87 3docA1 ASN 156 HD21 0.27 0.32 -0.06 -0.04 7.03 7.52 3docA1 ASN 156 HD22 0.29 0.42 -0.09 -0.04 7.74 8.32 3docA1 CYS 157 H -0.20 0.15 -0.56 -0.55 8.50 7.34 3docA1 CYS 157 HA -0.06 0.27 0.54 -0.75 4.58 4.57 3docA1 CYS 157 HB2 -0.62 0.07 0.03 -0.04 2.97 2.41 3docA1 CYS 157 HB3 -0.66 -0.01 0.08 -0.04 2.97 2.33 3docA1 LEU 158 H -0.13 0.32 -0.10 -0.55 8.37 7.91 3docA1 LEU 158 HA -0.07 0.06 0.33 -0.75 4.35 3.93 3docA1 LEU 158 HB2 -0.11 -0.04 -0.05 -0.04 1.64 1.40 3docA1 LEU 158 HB3 -0.09 0.02 0.06 -0.04 1.64 1.59 3docA1 LEU 158 HG -0.08 0.02 -0.33 -0.04 1.64 1.21 3docA1 LEU 158 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 3docA1 LEU 158 HD23 -0.09 -0.00 -0.21 -0.04 0.89 0.55 3docA1 ALA 159 H -0.05 0.55 -0.03 -0.55 8.40 8.33 3docA1 ALA 159 HA -0.05 -0.02 0.14 -0.75 4.34 3.66 3docA1 ALA 159 HB3 -0.03 0.01 0.00 -0.04 1.41 1.35 3docA1 PRO 160 HA -0.01 0.07 0.36 -0.51 4.44 4.35 3docA1 PRO 160 HB2 0.03 0.02 -0.12 -0.04 2.28 2.17 3docA1 PRO 160 HB3 0.02 0.04 -0.06 -0.04 2.02 1.98 3docA1 PRO 160 HG2 0.03 0.22 -0.10 -0.04 2.03 2.14 3docA1 PRO 160 HG3 0.02 0.01 -0.09 -0.04 2.03 1.93 3docA1 PRO 160 HD2 -0.02 0.11 -1.01 -0.04 3.68 2.73 3docA1 PRO 160 HD3 -0.01 0.03 -0.14 -0.04 3.65 3.49 3docA1 VAL 161 H 0.01 0.32 -0.28 -0.55 8.24 7.74 3docA1 VAL 161 HA 0.01 0.03 0.43 -0.75 4.13 3.84 3docA1 VAL 161 HB 0.02 0.11 0.07 -0.04 2.12 2.28 3docA1 VAL 161 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.87 3docA1 VAL 161 HG23 0.16 0.02 -0.05 -0.04 0.95 1.04 3docA1 ALA 162 H -0.06 0.63 -0.12 -0.55 8.40 8.32 3docA1 ALA 162 HA -0.17 -0.04 0.27 -0.75 4.34 3.65 3docA1 ALA 162 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.24 3docA1 GLN 163 H -0.05 0.54 -0.35 -0.55 8.47 8.06 3docA1 GLN 163 HA -0.06 0.03 0.48 -0.75 4.36 4.07 3docA1 GLN 163 HB2 -0.04 0.09 0.06 -0.04 2.15 2.22 3docA1 GLN 163 HB3 -0.04 0.07 0.11 -0.04 2.02 2.11 3docA1 GLN 163 HG2 -0.04 -0.05 -0.01 -0.04 2.40 2.26 3docA1 GLN 163 HG3 -0.04 -0.02 -0.02 -0.04 2.39 2.27 3docA1 GLN 163 HE21 -0.04 0.09 0.05 -0.04 6.97 7.03 3docA1 GLN 163 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 3docA1 VAL 164 H -0.05 0.51 -0.06 -0.55 8.24 8.09 3docA1 VAL 164 HA -0.04 0.05 0.45 -0.75 4.13 3.84 3docA1 VAL 164 HB -0.07 0.07 0.13 -0.04 2.12 2.21 3docA1 VAL 164 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 3docA1 VAL 164 HG23 -0.04 0.04 0.07 -0.04 0.95 0.98 3docA1 LEU 165 H -0.08 0.50 -0.25 -0.55 8.37 7.99 3docA1 LEU 165 HA -0.03 0.07 0.36 -0.75 4.35 4.00 3docA1 LEU 165 HB2 -0.18 0.09 -0.04 -0.04 1.64 1.48 3docA1 LEU 165 HB3 -0.03 -0.04 -0.10 -0.04 1.64 1.42 3docA1 LEU 165 HG -0.05 0.09 -0.06 -0.04 1.64 1.58 3docA1 LEU 165 HD13 0.15 -0.02 -0.18 -0.04 0.93 0.84 3docA1 LEU 165 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 3docA1 ASN 166 H -0.10 0.59 -0.16 -0.55 8.53 8.31 3docA1 ASN 166 HA -0.06 -0.14 0.48 -0.75 4.76 4.28 3docA1 ASN 166 HB2 -0.11 0.02 0.10 -0.04 2.88 2.85 3docA1 ASN 166 HB3 -0.07 0.13 0.12 -0.04 2.79 2.93 3docA1 ASN 166 HD21 -0.03 0.03 -0.09 -0.04 7.03 6.91 3docA1 ASN 166 HD22 -0.04 0.02 -0.12 -0.04 7.74 7.55 3docA1 ASP 167 H -0.04 0.47 -0.33 -0.55 8.40 7.95 3docA1 ASP 167 HA -0.02 0.04 0.37 -0.75 4.63 4.26 3docA1 ASP 167 HB2 -0.03 0.10 0.12 -0.04 2.71 2.85 3docA1 ASP 167 HB3 -0.02 -0.05 0.00 -0.04 2.70 2.59 3docA1 THR 168 H -0.02 0.15 -0.49 -0.55 8.28 7.37 3docA1 THR 168 HA -0.01 0.15 0.55 -0.75 4.39 4.33 3docA1 THR 168 HB -0.02 0.14 0.16 -0.04 4.32 4.56 3docA1 THR 168 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.96 3docA1 ILE 169 H 0.01 0.13 0.06 -0.55 8.25 7.90 3docA1 ILE 169 HA 0.03 0.14 0.84 -0.75 4.18 4.43 3docA1 ILE 169 HB 0.07 0.04 0.03 -0.04 1.89 1.99 3docA1 ILE 169 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.41 3docA1 ILE 169 HG13 0.03 0.18 -0.09 -0.04 1.21 1.29 3docA1 ILE 169 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 3docA1 ILE 169 HD13 0.03 -0.05 -0.20 -0.04 0.88 0.62 3docA1 GLY 170 H 0.01 0.12 0.20 -0.55 8.43 8.22 3docA1 GLY 170 HA2 -0.00 0.18 0.55 -0.51 4.01 4.22 3docA1 GLY 170 HA3 0.02 0.10 0.58 -0.51 4.01 4.21 3docA1 ILE 171 H -0.02 0.21 0.13 -0.55 8.25 8.02 3docA1 ILE 171 HA 0.09 0.22 1.02 -0.75 4.18 4.76 3docA1 ILE 171 HB -0.10 0.04 0.07 -0.04 1.89 1.86 3docA1 ILE 171 HG12 -0.51 0.06 -0.34 -0.04 1.49 0.67 3docA1 ILE 171 HG13 -0.20 -0.10 -0.27 -0.04 1.21 0.60 3docA1 ILE 171 HG23 -0.10 -0.00 -0.28 -0.04 0.93 0.51 3docA1 ILE 171 HD13 -0.48 -0.01 -0.14 -0.04 0.88 0.22 3docA1 GLU 172 H 0.12 0.54 0.22 -0.55 8.60 8.93 3docA1 GLU 172 HA 0.03 0.12 0.74 -0.75 4.29 4.42 3docA1 GLU 172 HB2 0.07 0.05 0.10 -0.04 2.09 2.28 3docA1 GLU 172 HB3 0.04 -0.05 -0.04 -0.04 1.99 1.91 3docA1 GLU 172 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 3docA1 GLU 172 HG3 0.05 -0.02 -0.26 -0.04 2.34 2.07 3docA1 LYS 173 H 0.12 0.20 0.19 -0.55 8.42 8.37 3docA1 LYS 173 HA 0.05 0.32 0.76 -0.75 4.32 4.70 3docA1 LYS 173 HB2 0.07 -0.11 0.04 -0.04 1.87 1.83 3docA1 LYS 173 HB3 0.07 -0.02 -0.03 -0.04 1.79 1.77 3docA1 LYS 173 HG2 0.04 0.17 0.12 -0.04 1.46 1.75 3docA1 LYS 173 HG3 0.04 -0.02 -0.24 -0.04 1.46 1.19 3docA1 LYS 173 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 3docA1 LYS 173 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3docA1 LYS 173 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 3docA1 LYS 173 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 3docA1 GLY 174 H 0.07 0.55 0.40 -0.55 8.43 8.91 3docA1 GLY 174 HA2 0.18 0.20 0.92 -0.51 4.01 4.80 3docA1 GLY 174 HA3 0.13 -0.04 0.35 -0.51 4.01 3.94 3docA1 PHE 175 H 0.19 0.70 0.37 -0.55 8.34 9.05 3docA1 PHE 175 HA 0.01 0.17 1.00 -0.75 4.62 5.05 3docA1 PHE 175 HB2 0.01 0.01 -0.06 -0.04 3.15 3.07 3docA1 PHE 175 HB3 0.01 -0.01 0.11 -0.04 3.06 3.13 3docA1 PHE 175 HD2 0.00 -0.01 -0.20 -0.04 7.28 7.03 3docA1 PHE 175 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 3docA1 PHE 175 HZ -0.01 -0.04 -0.10 -0.04 7.32 7.13 3docA1 MET 176 H -0.71 0.66 0.37 -0.55 8.47 8.24 3docA1 MET 176 HA -0.08 0.24 0.98 -0.75 4.52 4.90 3docA1 MET 176 HB2 -0.15 0.01 -0.07 -0.04 2.15 1.90 3docA1 MET 176 HB3 -0.27 -0.06 0.12 -0.04 2.03 1.78 3docA1 MET 176 HG2 -0.10 0.08 -0.37 -0.04 2.63 2.21 3docA1 MET 176 HG3 -0.09 0.00 -0.18 -0.04 2.56 2.25 3docA1 MET 176 HE3 -0.13 -0.02 -0.18 -0.04 2.10 1.72 3docA1 THR 177 H -0.00 0.73 0.35 -0.55 8.28 8.81 3docA1 THR 177 HA -0.00 0.23 0.96 -0.75 4.39 4.82 3docA1 THR 177 HB 0.05 0.01 0.18 -0.04 4.32 4.52 3docA1 THR 177 HG23 0.04 -0.02 -0.27 -0.04 1.22 0.93 3docA1 THR 178 H 0.00 0.51 0.31 -0.55 8.28 8.55 3docA1 THR 178 HA 0.03 0.28 1.40 -0.75 4.39 5.34 3docA1 THR 178 HB 0.06 -0.07 0.00 -0.04 4.32 4.27 3docA1 THR 178 HG23 0.11 -0.02 0.01 -0.04 1.22 1.28 3docA1 ILE 179 H 0.00 0.34 0.22 -0.55 8.25 8.26 3docA1 ILE 179 HA 0.05 0.21 0.86 -0.75 4.18 4.53 3docA1 ILE 179 HB 0.00 -0.07 0.16 -0.04 1.89 1.94 3docA1 ILE 179 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 3docA1 ILE 179 HG13 -0.04 0.00 -0.01 -0.04 1.21 1.12 3docA1 ILE 179 HG23 0.04 0.02 -0.05 -0.04 0.93 0.89 3docA1 ILE 179 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 3docA1 HIS 180 H 0.12 0.72 0.39 -0.55 8.41 9.09 3docA1 HIS 180 HA -0.05 0.02 0.72 -0.75 4.63 4.57 3docA1 HIS 180 HB2 0.02 -0.03 -0.14 -0.04 3.26 3.07 3docA1 HIS 180 HB3 0.01 0.04 -0.07 -0.04 3.20 3.14 3docA1 HIS 180 HD2 0.16 -0.06 -0.09 -0.04 6.97 6.93 3docA1 HIS 180 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 3docA1 SER 181 H -0.36 0.01 0.09 -0.55 8.46 7.65 3docA1 SER 181 HA -0.05 0.13 0.72 -0.75 4.49 4.54 3docA1 SER 181 HB2 -0.20 -0.26 -0.07 -0.04 3.95 3.38 3docA1 SER 181 HB3 -0.19 0.25 -0.31 -0.04 3.93 3.64 3docA1 TYR 182 H -0.17 0.43 0.36 -0.55 8.29 8.37 3docA1 TYR 182 HA 0.07 0.00 0.48 -0.75 4.56 4.37 3docA1 TYR 182 HB2 0.04 -0.05 0.09 -0.04 3.06 3.10 3docA1 TYR 182 HB3 0.04 0.12 0.06 -0.04 2.98 3.17 3docA1 TYR 182 HD2 0.04 0.06 -0.26 -0.04 7.15 6.94 3docA1 TYR 182 HE2 0.02 -0.01 -0.22 -0.04 6.85 6.60 3docA1 THR 183 H 0.22 0.21 0.22 -0.55 8.28 8.39 3docA1 THR 183 HA 0.14 0.23 0.88 -0.75 4.39 4.89 3docA1 THR 183 HB 0.12 0.18 -0.26 -0.04 4.32 4.31 3docA1 THR 183 HG23 0.04 -0.07 -0.04 -0.04 1.22 1.11 3docA1 GLY 184 H 0.09 0.12 0.17 -0.55 8.43 8.27 3docA1 GLY 184 HA2 0.09 0.14 0.32 -0.51 4.01 4.05 3docA1 GLY 184 HA3 0.07 -0.02 0.39 -0.51 4.01 3.93 3docA1 ASP 185 H 0.07 -0.02 -0.53 -0.55 8.40 7.37 3docA1 ASP 185 HA 0.05 0.19 0.60 -0.75 4.63 4.72 3docA1 ASP 185 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 3docA1 ASP 185 HB3 0.05 -0.09 0.02 -0.04 2.70 2.63 3docA1 GLN 186 H 0.08 0.37 -0.13 -0.55 8.47 8.25 3docA1 GLN 186 HA 0.10 0.28 0.90 -0.75 4.36 4.88 3docA1 GLN 186 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 3docA1 GLN 186 HB3 0.02 0.17 0.05 -0.04 2.02 2.22 3docA1 GLN 186 HG2 0.03 0.09 0.04 -0.04 2.40 2.52 3docA1 GLN 186 HG3 0.07 -0.20 -0.09 -0.04 2.39 2.13 3docA1 GLN 186 HE21 0.09 0.02 -0.03 -0.04 6.97 7.02 3docA1 GLN 186 HE22 0.03 0.16 -0.02 -0.04 7.69 7.83 3docA1 PRO 187 HA 0.01 0.07 0.64 -0.51 4.44 4.65 3docA1 PRO 187 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 3docA1 PRO 187 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 3docA1 PRO 187 HG2 0.02 -0.04 -0.47 -0.04 2.03 1.50 3docA1 PRO 187 HG3 0.07 0.10 -0.06 -0.04 2.03 2.11 3docA1 PRO 187 HD2 0.03 0.14 0.10 -0.04 3.68 3.92 3docA1 PRO 187 HD3 0.13 0.27 0.27 -0.04 3.65 4.28 3docA1 THR 188 H -0.02 0.14 0.15 -0.55 8.28 8.01 3docA1 THR 188 HA -0.09 0.05 0.51 -0.75 4.39 4.11 3docA1 THR 188 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 3docA1 THR 188 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 3docA1 LEU 189 H -0.01 0.27 -0.12 -0.55 8.37 7.97 3docA1 LEU 189 HA -0.02 0.07 0.81 -0.75 4.35 4.45 3docA1 LEU 189 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.52 3docA1 LEU 189 HB3 -0.01 0.05 0.02 -0.04 1.64 1.67 3docA1 LEU 189 HG -0.02 -0.06 -0.35 -0.04 1.64 1.17 3docA1 LEU 189 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.85 3docA1 LEU 189 HD23 -0.01 0.04 0.06 -0.04 0.89 0.94 3docA1 ASP 190 H -0.00 0.06 0.16 -0.55 8.40 8.06 3docA1 ASP 190 HA 0.01 0.35 0.50 -0.75 4.63 4.74 3docA1 ASP 190 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 3docA1 ASP 190 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 3docA1 THR 191 H 0.03 0.65 0.34 -0.55 8.28 8.75 3docA1 THR 191 HA 0.01 -0.03 0.49 -0.75 4.39 4.11 3docA1 THR 191 HB 0.01 0.14 -0.32 -0.04 4.32 4.11 3docA1 THR 191 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 3docA1 MET 192 H 0.02 0.07 0.13 -0.55 8.47 8.15 3docA1 MET 192 HA 0.03 -0.01 0.43 -0.75 4.52 4.22 3docA1 MET 192 HB2 0.01 -0.00 0.15 -0.04 2.15 2.26 3docA1 MET 192 HB3 0.01 -0.00 0.10 -0.04 2.03 2.09 3docA1 MET 192 HG2 -0.00 -0.01 -0.03 -0.04 2.63 2.55 3docA1 MET 192 HG3 0.00 -0.00 -0.23 -0.04 2.56 2.29 3docA1 MET 192 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 3docA1 HIS 193 H 0.09 0.25 0.21 -0.55 8.41 8.41 3docA1 HIS 193 HA 0.00 0.05 0.50 -0.75 4.63 4.43 3docA1 HIS 193 HB2 0.00 0.31 -0.22 -0.04 3.26 3.32 3docA1 HIS 193 HB3 0.00 0.02 -0.10 -0.04 3.20 3.08 3docA1 HIS 193 HD2 0.01 0.21 -0.04 -0.04 6.97 7.10 3docA1 HIS 193 HE1 0.01 -0.04 0.07 -0.04 7.75 7.74 3docA1 LYS 194 H 0.12 0.16 0.13 -0.55 8.42 8.28 3docA1 LYS 194 HA 0.08 0.10 0.49 -0.75 4.32 4.25 3docA1 LYS 194 HB2 0.17 -0.03 0.12 -0.04 1.87 2.09 3docA1 LYS 194 HB3 0.08 0.01 0.03 -0.04 1.79 1.88 3docA1 LYS 194 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 3docA1 LYS 194 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 3docA1 LYS 194 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 3docA1 LYS 194 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 3docA1 LYS 194 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 3docA1 LYS 194 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3docA1 ASP 195 H 0.41 0.12 -0.14 -0.55 8.40 8.24 3docA1 ASP 195 HA 0.00 0.15 0.95 -0.75 4.63 4.97 3docA1 ASP 195 HB2 0.03 0.07 0.03 -0.04 2.71 2.80 3docA1 ASP 195 HB3 -0.18 0.03 0.14 -0.04 2.70 2.65 3docA1 LEU 196 H -0.08 0.20 0.13 -0.55 8.37 8.07 3docA1 LEU 196 HA -0.07 0.15 0.34 -0.75 4.35 4.02 3docA1 LEU 196 HB2 -0.15 -0.03 0.17 -0.04 1.64 1.59 3docA1 LEU 196 HB3 -0.22 0.05 -0.05 -0.04 1.64 1.38 3docA1 LEU 196 HG -0.08 0.02 0.02 -0.04 1.64 1.56 3docA1 LEU 196 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 3docA1 LEU 196 HD23 -0.08 0.01 0.02 -0.04 0.89 0.79 3docA1 TYR 197 H -0.11 0.02 -0.09 -0.55 8.29 7.55 3docA1 TYR 197 HA -0.04 0.13 0.60 -0.75 4.56 4.49 3docA1 TYR 197 HB2 -0.06 -0.17 0.13 -0.04 3.06 2.92 3docA1 TYR 197 HB3 -0.04 0.20 0.01 -0.04 2.98 3.11 3docA1 TYR 197 HD2 -0.02 -0.04 0.07 -0.04 7.15 7.12 3docA1 TYR 197 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 3docA1 ARG 198 H -0.10 -0.01 -0.21 -0.55 8.46 7.59 3docA1 ARG 198 HA -0.06 0.13 0.36 -0.75 4.34 4.01 3docA1 ARG 198 HB2 -0.60 -0.09 0.09 -0.04 1.90 1.26 3docA1 ARG 198 HB3 -0.36 0.12 0.12 -0.04 1.80 1.64 3docA1 ARG 198 HG2 -0.04 0.04 -0.00 -0.04 1.67 1.64 3docA1 ARG 198 HG3 -0.05 -0.06 -0.01 -0.04 1.67 1.51 3docA1 ARG 198 HD2 -0.05 -0.07 0.04 -0.04 3.22 3.10 3docA1 ARG 198 HD3 0.03 0.07 0.00 -0.04 3.22 3.29 3docA1 ALA 199 H -0.14 0.12 -0.68 -0.55 8.40 7.15 3docA1 ALA 199 HA 0.07 0.14 0.57 -0.75 4.34 4.37 3docA1 ALA 199 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3docA1 ARG 200 H -0.01 0.31 -0.39 -0.55 8.46 7.82 3docA1 ARG 200 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 3docA1 ARG 200 HB2 0.02 0.09 -0.01 -0.04 1.90 1.96 3docA1 ARG 200 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.68 3docA1 ARG 200 HG2 0.01 0.19 0.07 -0.04 1.67 1.90 3docA1 ARG 200 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 3docA1 ARG 200 HD2 -0.00 -0.01 -0.44 -0.04 3.22 2.73 3docA1 ARG 200 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 3docA1 ALA 201 H -0.00 -0.01 0.02 -0.55 8.40 7.87 3docA1 ALA 201 HA -0.03 0.10 -0.14 -0.75 4.34 3.52 3docA1 ALA 201 HB3 -0.02 -0.03 0.13 -0.04 1.41 1.45 3docA1 ALA 202 H -0.10 0.45 0.16 -0.55 8.40 8.36 3docA1 ALA 202 HA -0.04 0.12 0.16 -0.75 4.34 3.83 3docA1 ALA 202 HB3 -0.26 -0.02 -0.02 -0.04 1.41 1.07 3docA1 ALA 203 H -0.14 0.14 -0.14 -0.55 8.40 7.71 3docA1 ALA 203 HA 0.02 0.21 0.88 -0.75 4.34 4.70 3docA1 ALA 203 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 3docA1 LEU 204 H -0.02 0.34 -0.36 -0.55 8.37 7.78 3docA1 LEU 204 HA 0.01 0.20 0.88 -0.75 4.35 4.69 3docA1 LEU 204 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.66 3docA1 LEU 204 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 3docA1 LEU 204 HG -0.02 -0.08 -0.14 -0.04 1.64 1.36 3docA1 LEU 204 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 3docA1 LEU 204 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.79 3docA1 SER 205 H 0.02 0.25 -0.11 -0.55 8.46 8.08 3docA1 SER 205 HA 0.03 0.11 0.73 -0.75 4.49 4.60 3docA1 SER 205 HB2 0.03 0.03 -0.18 -0.04 3.95 3.79 3docA1 SER 205 HB3 0.03 0.14 -0.04 -0.04 3.93 4.02 3docA1 MET 206 H 0.03 0.11 0.14 -0.55 8.47 8.21 3docA1 MET 206 HA 0.04 0.29 0.84 -0.75 4.52 4.94 3docA1 MET 206 HB2 0.02 -0.03 0.11 -0.04 2.15 2.21 3docA1 MET 206 HB3 0.03 -0.02 -0.02 -0.04 2.03 1.98 3docA1 MET 206 HG2 0.04 0.03 -0.00 -0.04 2.63 2.65 3docA1 MET 206 HG3 0.03 -0.02 0.06 -0.04 2.56 2.58 3docA1 MET 206 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 3docA1 ILE 207 H 0.03 0.64 0.17 -0.55 8.25 8.54 3docA1 ILE 207 HA 0.03 0.21 0.94 -0.75 4.18 4.60 3docA1 ILE 207 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 3docA1 ILE 207 HG12 0.05 0.01 -0.24 -0.04 1.49 1.26 3docA1 ILE 207 HG13 0.04 -0.08 -0.81 -0.04 1.21 0.31 3docA1 ILE 207 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 3docA1 ILE 207 HD13 0.03 0.03 -0.19 -0.04 0.88 0.71 3docA1 PRO 208 HA -0.15 0.21 0.66 -0.51 4.44 4.65 3docA1 PRO 208 HB2 -0.88 -0.04 0.07 -0.04 2.28 1.38 3docA1 PRO 208 HB3 -0.25 0.03 0.11 -0.04 2.02 1.87 3docA1 PRO 208 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 3docA1 PRO 208 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 3docA1 PRO 208 HD2 0.02 0.12 0.27 -0.04 3.68 4.05 3docA1 PRO 208 HD3 -0.01 0.25 0.04 -0.04 3.65 3.89 3docA1 THR 209 H -0.14 0.58 0.35 -0.55 8.28 8.53 3docA1 THR 209 HA -0.20 0.03 0.62 -0.75 4.39 4.09 3docA1 THR 209 HB -0.09 0.16 -0.51 -0.04 4.32 3.84 3docA1 THR 209 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.93 3docA1 SER 210 H -0.04 0.12 0.19 -0.55 8.46 8.19 3docA1 SER 210 HA -0.03 0.14 0.90 -0.75 4.49 4.75 3docA1 SER 210 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 3docA1 SER 210 HB3 0.00 0.03 0.11 -0.04 3.93 4.04 3docA1 THR 211 H -0.03 0.43 0.30 -0.55 8.28 8.44 3docA1 THR 211 HA -0.04 0.14 0.80 -0.75 4.39 4.54 3docA1 THR 211 HB -0.04 0.14 -0.26 -0.04 4.32 4.12 3docA1 THR 211 HG23 -0.06 -0.00 -0.21 -0.04 1.22 0.91 3docA1 GLY 212 H -0.03 0.19 0.10 -0.55 8.43 8.14 3docA1 GLY 212 HA2 -0.03 0.25 0.84 -0.51 4.01 4.57 3docA1 GLY 212 HA3 -0.02 0.08 0.37 -0.51 4.01 3.94 3docA1 ALA 213 H -0.05 0.15 -0.36 -0.55 8.40 7.59 3docA1 ALA 213 HA -0.04 0.07 0.21 -0.75 4.34 3.82 3docA1 ALA 213 HB3 -0.06 0.02 -0.14 -0.04 1.41 1.19 3docA1 ALA 214 H -0.08 0.13 -0.25 -0.55 8.40 7.65 3docA1 ALA 214 HA -0.07 0.15 0.65 -0.75 4.34 4.31 3docA1 ALA 214 HB3 -0.12 0.02 -0.31 -0.04 1.41 0.96 3docA1 LYS 215 H -0.04 0.08 -0.11 -0.55 8.42 7.79 3docA1 LYS 215 HA -0.02 0.11 0.61 -0.75 4.32 4.26 3docA1 LYS 215 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 3docA1 LYS 215 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 3docA1 LYS 215 HG2 -0.01 0.05 0.09 -0.04 1.46 1.55 3docA1 LYS 215 HG3 -0.02 -0.05 0.11 -0.04 1.46 1.45 3docA1 LYS 215 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.65 3docA1 LYS 215 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3docA1 LYS 215 HE2 0.00 0.04 0.03 -0.04 2.99 3.03 3docA1 LYS 215 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 3docA1 ALA 216 H -0.03 0.27 -0.31 -0.55 8.40 7.78 3docA1 ALA 216 HA -0.02 0.07 0.26 -0.75 4.34 3.91 3docA1 ALA 216 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3docA1 VAL 217 H -0.04 0.29 -0.49 -0.55 8.24 7.45 3docA1 VAL 217 HA -0.03 0.03 0.59 -0.75 4.13 3.97 3docA1 VAL 217 HB -0.05 0.15 0.07 -0.04 2.12 2.25 3docA1 VAL 217 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.68 3docA1 VAL 217 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.83 3docA1 GLY 218 H -0.03 0.30 -0.31 -0.55 8.43 7.85 3docA1 GLY 218 HA2 -0.03 0.16 0.14 -0.51 4.01 3.78 3docA1 GLY 218 HA3 -0.02 -0.04 0.19 -0.51 4.01 3.63 3docA1 LEU 219 H -0.02 0.12 -0.74 -0.55 8.37 7.19 3docA1 LEU 219 HA -0.01 0.29 1.09 -0.75 4.35 4.96 3docA1 LEU 219 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 3docA1 LEU 219 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.47 3docA1 LEU 219 HG -0.01 -0.09 -0.03 -0.04 1.64 1.47 3docA1 LEU 219 HD13 -0.01 0.05 -0.06 -0.04 0.93 0.86 3docA1 LEU 219 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 3docA1 VAL 220 H -0.02 0.27 -0.02 -0.55 8.24 7.93 3docA1 VAL 220 HA -0.02 0.11 0.51 -0.75 4.13 3.97 3docA1 VAL 220 HB -0.02 -0.05 0.02 -0.04 2.12 2.02 3docA1 VAL 220 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 3docA1 VAL 220 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 3docA1 LEU 221 H -0.03 0.45 -0.38 -0.55 8.37 7.86 3docA1 LEU 221 HA -0.03 0.19 0.74 -0.75 4.35 4.50 3docA1 LEU 221 HB2 -0.04 0.12 0.06 -0.04 1.64 1.74 3docA1 LEU 221 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 3docA1 LEU 221 HG -0.03 -0.08 -0.36 -0.04 1.64 1.12 3docA1 LEU 221 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3docA1 LEU 221 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 3docA1 PRO 222 HA -0.01 0.30 0.30 -0.51 4.44 4.52 3docA1 PRO 222 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 3docA1 PRO 222 HB3 -0.01 0.07 0.10 -0.04 2.02 2.13 3docA1 PRO 222 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 3docA1 PRO 222 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 3docA1 PRO 222 HD2 -0.02 0.09 0.10 -0.04 3.68 3.81 3docA1 PRO 222 HD3 -0.02 0.29 -0.14 -0.04 3.65 3.74 3docA1 GLU 223 H -0.02 0.12 -0.28 -0.55 8.60 7.88 3docA1 GLU 223 HA -0.01 0.08 0.46 -0.75 4.29 4.06 3docA1 GLU 223 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 3docA1 GLU 223 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 3docA1 GLU 223 HG2 -0.03 0.05 -0.33 -0.04 2.34 2.00 3docA1 GLU 223 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.21 3docA1 LEU 224 H -0.02 0.54 -0.53 -0.55 8.37 7.82 3docA1 LEU 224 HA -0.02 0.32 1.04 -0.75 4.35 4.93 3docA1 LEU 224 HB2 -0.04 0.17 -0.04 -0.04 1.64 1.70 3docA1 LEU 224 HB3 -0.04 -0.16 0.05 -0.04 1.64 1.44 3docA1 LEU 224 HG -0.05 -0.02 -0.26 -0.04 1.64 1.27 3docA1 LEU 224 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.63 3docA1 LEU 224 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.82 3docA1 LYS 225 H -0.01 0.53 0.02 -0.55 8.42 8.41 3docA1 LYS 225 HA -0.01 -0.15 0.62 -0.75 4.32 4.02 3docA1 LYS 225 HB2 -0.01 0.25 0.28 -0.04 1.87 2.35 3docA1 LYS 225 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3docA1 LYS 225 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.33 3docA1 LYS 225 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.42 3docA1 LYS 225 HD2 -0.01 0.06 0.03 -0.04 1.69 1.74 3docA1 LYS 225 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 3docA1 LYS 225 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 3docA1 LYS 225 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3docA1 GLY 226 H -0.01 0.05 0.24 -0.55 8.43 8.17 3docA1 GLY 226 HA2 0.00 -0.07 0.35 -0.51 4.01 3.79 3docA1 GLY 226 HA3 0.00 0.11 0.50 -0.51 4.01 4.12 3docA1 LYS 227 H -0.01 0.12 -0.05 -0.55 8.42 7.93 3docA1 LYS 227 HA 0.01 0.24 0.59 -0.75 4.32 4.40 3docA1 LYS 227 HB2 -0.01 0.30 -0.22 -0.04 1.87 1.89 3docA1 LYS 227 HB3 -0.02 -0.12 -0.15 -0.04 1.79 1.46 3docA1 LYS 227 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.24 3docA1 LYS 227 HG3 0.01 0.08 -0.07 -0.04 1.46 1.44 3docA1 LYS 227 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 3docA1 LYS 227 HD3 -0.01 0.02 -0.25 -0.04 1.68 1.40 3docA1 LYS 227 HE2 -0.01 -0.01 0.10 -0.04 2.99 3.03 3docA1 LYS 227 HE3 0.01 0.08 0.15 -0.04 2.99 3.19 3docA1 LEU 228 H -0.01 0.04 0.01 -0.55 8.37 7.86 3docA1 LEU 228 HA 0.00 0.27 1.03 -0.75 4.35 4.90 3docA1 LEU 228 HB2 -0.05 0.04 0.04 -0.04 1.64 1.63 3docA1 LEU 228 HB3 -0.07 -0.04 -0.13 -0.04 1.64 1.36 3docA1 LEU 228 HG -0.04 0.05 -0.40 -0.04 1.64 1.21 3docA1 LEU 228 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3docA1 LEU 228 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.64 3docA1 ASP 229 H -0.00 0.52 0.33 -0.55 8.40 8.70 3docA1 ASP 229 HA -0.07 0.12 0.98 -0.75 4.63 4.91 3docA1 ASP 229 HB2 0.10 0.05 -0.02 -0.04 2.71 2.79 3docA1 ASP 229 HB3 0.27 0.03 0.10 -0.04 2.70 3.05 3docA1 GLY 230 H -0.17 0.22 0.27 -0.55 8.43 8.20 3docA1 GLY 230 HA2 -1.43 0.18 0.42 -0.51 4.01 2.67 3docA1 GLY 230 HA3 -0.46 0.00 0.65 -0.51 4.01 3.69 3docA1 VAL 231 H -0.20 0.59 0.46 -0.55 8.24 8.54 3docA1 VAL 231 HA -0.02 0.05 1.00 -0.75 4.13 4.40 3docA1 VAL 231 HB 0.03 0.06 0.19 -0.04 2.12 2.36 3docA1 VAL 231 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 3docA1 VAL 231 HG23 0.21 0.00 -0.09 -0.04 0.95 1.03 3docA1 ALA 232 H -0.03 0.73 0.46 -0.55 8.40 9.01 3docA1 ALA 232 HA 0.01 0.16 1.08 -0.75 4.34 4.84 3docA1 ALA 232 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.32 3docA1 ILE 233 H 0.04 0.58 0.32 -0.55 8.25 8.64 3docA1 ILE 233 HA -0.02 0.17 0.62 -0.75 4.18 4.19 3docA1 ILE 233 HB 0.02 -0.07 0.09 -0.04 1.89 1.90 3docA1 ILE 233 HG12 -0.01 0.05 -0.07 -0.04 1.49 1.41 3docA1 ILE 233 HG13 0.01 -0.09 -0.49 -0.04 1.21 0.61 3docA1 ILE 233 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 3docA1 ILE 233 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 3docA1 ARG 234 H 0.01 0.83 0.22 -0.55 8.46 8.97 3docA1 ARG 234 HA 0.10 0.22 0.84 -0.75 4.34 4.75 3docA1 ARG 234 HB2 0.07 0.03 0.04 -0.04 1.90 2.01 3docA1 ARG 234 HB3 0.12 0.02 -0.05 -0.04 1.80 1.85 3docA1 ARG 234 HG2 0.00 0.19 0.04 -0.04 1.67 1.86 3docA1 ARG 234 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 3docA1 ARG 234 HD2 0.05 0.12 -0.14 -0.04 3.22 3.21 3docA1 ARG 234 HD3 0.00 -0.12 -0.20 -0.04 3.22 2.86 3docA1 VAL 235 H 0.10 0.58 0.41 -0.55 8.24 8.78 3docA1 VAL 235 HA 0.08 0.36 1.10 -0.75 4.13 4.93 3docA1 VAL 235 HB 0.07 0.04 -0.02 -0.04 2.12 2.17 3docA1 VAL 235 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 3docA1 VAL 235 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.81 3docA1 PRO 236 HA 0.39 0.12 0.34 -0.51 4.44 4.78 3docA1 PRO 236 HB2 0.09 -0.04 0.22 -0.04 2.28 2.51 3docA1 PRO 236 HB3 0.12 0.10 0.20 -0.04 2.02 2.40 3docA1 PRO 236 HG2 0.06 0.01 -0.15 -0.04 2.03 1.91 3docA1 PRO 236 HG3 0.07 -0.00 -0.22 -0.04 2.03 1.84 3docA1 PRO 236 HD2 0.07 0.02 0.04 -0.04 3.68 3.77 3docA1 PRO 236 HD3 0.08 0.29 0.05 -0.04 3.65 4.03 3docA1 THR 237 H 0.02 0.78 0.52 -0.55 8.28 9.05 3docA1 THR 237 HA -0.04 0.22 0.66 -0.75 4.39 4.48 3docA1 THR 237 HB -0.06 -0.01 0.14 -0.04 4.32 4.34 3docA1 THR 237 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 3docA1 PRO 238 HA -0.95 0.17 0.52 -0.51 4.44 3.67 3docA1 PRO 238 HB2 -0.11 -0.03 0.01 -0.04 2.28 2.11 3docA1 PRO 238 HB3 -0.08 0.03 0.06 -0.04 2.02 1.99 3docA1 PRO 238 HG2 -0.08 0.03 0.08 -0.04 2.03 2.02 3docA1 PRO 238 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 3docA1 PRO 238 HD2 -0.07 0.11 0.26 -0.04 3.68 3.94 3docA1 PRO 238 HD3 -0.05 0.18 0.15 -0.04 3.65 3.89 3docA1 ASN 239 H -0.17 0.25 -0.07 -0.55 8.53 8.01 3docA1 ASN 239 HA -0.12 0.04 0.54 -0.75 4.76 4.46 3docA1 ASN 239 HB2 -0.12 0.16 -0.28 -0.04 2.88 2.60 3docA1 ASN 239 HB3 -0.15 0.04 -0.07 -0.04 2.79 2.57 3docA1 ASN 239 HD21 0.12 -0.18 0.05 -0.04 7.03 6.98 3docA1 ASN 239 HD22 -0.17 0.12 -0.04 -0.04 7.74 7.62 3docA1 VAL 240 H -0.12 -0.08 0.18 -0.55 8.24 7.67 3docA1 VAL 240 HA -0.10 -0.06 0.64 -0.75 4.13 3.86 3docA1 VAL 240 HB -0.06 0.22 0.50 -0.04 2.12 2.73 3docA1 VAL 240 HG13 0.05 0.05 -0.14 -0.04 0.97 0.89 3docA1 VAL 240 HG23 -0.08 -0.01 -0.31 -0.04 0.95 0.50 3docA1 SER 241 H -0.37 0.81 0.47 -0.55 8.46 8.83 3docA1 SER 241 HA -0.19 0.30 0.96 -0.75 4.49 4.81 3docA1 SER 241 HB2 -1.85 -0.02 0.04 -0.04 3.95 2.07 3docA1 SER 241 HB3 -0.54 0.10 0.14 -0.04 3.93 3.59 3docA1 VAL 242 H -0.09 0.54 0.32 -0.55 8.24 8.46 3docA1 VAL 242 HA -0.05 0.20 0.93 -0.75 4.13 4.46 3docA1 VAL 242 HB -0.49 -0.00 -0.32 -0.04 2.12 1.27 3docA1 VAL 242 HG13 -0.25 0.03 -0.06 -0.04 0.97 0.65 3docA1 VAL 242 HG23 -1.37 0.00 -0.22 -0.04 0.95 -0.68 3docA1 VAL 243 H -0.15 0.66 0.31 -0.55 8.24 8.51 3docA1 VAL 243 HA -0.02 0.12 0.97 -0.75 4.13 4.45 3docA1 VAL 243 HB -0.08 0.07 0.13 -0.04 2.12 2.20 3docA1 VAL 243 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.58 3docA1 VAL 243 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.66 3docA1 ASP 244 H -0.06 0.62 0.28 -0.55 8.40 8.68 3docA1 ASP 244 HA -0.13 0.31 1.07 -0.75 4.63 5.13 3docA1 ASP 244 HB2 -0.12 -0.07 0.04 -0.04 2.71 2.52 3docA1 ASP 244 HB3 -0.04 0.00 0.30 -0.04 2.70 2.92 3docA1 LEU 245 H -0.03 0.59 0.27 -0.55 8.37 8.65 3docA1 LEU 245 HA 0.04 0.25 1.03 -0.75 4.35 4.91 3docA1 LEU 245 HB2 -0.00 -0.08 -0.16 -0.04 1.64 1.36 3docA1 LEU 245 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 3docA1 LEU 245 HG 0.27 0.04 -0.43 -0.04 1.64 1.47 3docA1 LEU 245 HD13 0.01 0.05 -0.30 -0.04 0.93 0.65 3docA1 LEU 245 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 3docA1 THR 246 H 0.13 0.59 0.37 -0.55 8.28 8.82 3docA1 THR 246 HA 0.04 0.37 1.18 -0.75 4.39 5.23 3docA1 THR 246 HB 0.09 -0.03 0.19 -0.04 4.32 4.52 3docA1 THR 246 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 3docA1 PHE 247 H -0.22 0.73 0.37 -0.55 8.34 8.67 3docA1 PHE 247 HA 0.03 0.18 1.08 -0.75 4.62 5.16 3docA1 PHE 247 HB2 0.02 0.14 0.08 -0.04 3.15 3.35 3docA1 PHE 247 HB3 0.02 -0.12 -0.15 -0.04 3.06 2.76 3docA1 PHE 247 HD2 0.01 0.04 -0.39 -0.04 7.28 6.91 3docA1 PHE 247 HE2 0.03 0.02 -0.23 -0.04 7.38 7.15 3docA1 PHE 247 HZ 0.03 -0.03 -0.18 -0.04 7.32 7.10 3docA1 ILE 248 H 0.20 0.59 0.41 -0.55 8.25 8.89 3docA1 ILE 248 HA -0.05 0.27 1.08 -0.75 4.18 4.73 3docA1 ILE 248 HB 0.08 -0.08 0.25 -0.04 1.89 2.09 3docA1 ILE 248 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.46 3docA1 ILE 248 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.18 3docA1 ILE 248 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 3docA1 ILE 248 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3docA1 ALA 249 H -0.04 0.61 0.34 -0.55 8.40 8.77 3docA1 ALA 249 HA 0.25 0.26 0.85 -0.75 4.34 4.94 3docA1 ALA 249 HB3 0.08 -0.01 0.13 -0.04 1.41 1.58 3docA1 LYS 250 H 0.09 0.52 0.22 -0.55 8.42 8.69 3docA1 LYS 250 HA 0.04 0.00 0.42 -0.75 4.32 4.03 3docA1 LYS 250 HB2 0.04 0.11 0.28 -0.04 1.87 2.26 3docA1 LYS 250 HB3 0.03 0.02 0.00 -0.04 1.79 1.80 3docA1 LYS 250 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 3docA1 LYS 250 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 3docA1 LYS 250 HD2 0.04 -0.02 -0.17 -0.04 1.69 1.49 3docA1 LYS 250 HD3 0.04 -0.07 -0.52 -0.04 1.68 1.08 3docA1 LYS 250 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 3docA1 LYS 250 HE3 0.01 0.15 -0.28 -0.04 2.99 2.84 3docA1 ARG 251 H 0.04 0.20 -0.16 -0.55 8.46 7.99 3docA1 ARG 251 HA 0.01 0.06 0.74 -0.75 4.34 4.40 3docA1 ARG 251 HB2 0.01 -0.08 0.10 -0.04 1.90 1.89 3docA1 ARG 251 HB3 0.02 0.03 -0.25 -0.04 1.80 1.56 3docA1 ARG 251 HG2 0.03 0.18 0.07 -0.04 1.67 1.90 3docA1 ARG 251 HG3 0.02 0.10 -0.23 -0.04 1.67 1.52 3docA1 ARG 251 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3docA1 ARG 251 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3docA1 GLU 252 H 0.01 0.06 0.12 -0.55 8.60 8.23 3docA1 GLU 252 HA -0.00 0.14 0.36 -0.75 4.29 4.04 3docA1 GLU 252 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 3docA1 GLU 252 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.83 3docA1 GLU 252 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.36 3docA1 GLU 252 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.30 3docA1 THR 253 H -0.01 0.53 0.38 -0.55 8.28 8.63 3docA1 THR 253 HA 0.01 0.10 0.61 -0.75 4.39 4.35 3docA1 THR 253 HB 0.02 0.19 -0.15 -0.04 4.32 4.34 3docA1 THR 253 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 3docA1 THR 254 H 0.01 0.17 0.18 -0.55 8.28 8.10 3docA1 THR 254 HA -0.00 0.24 0.93 -0.75 4.39 4.81 3docA1 THR 254 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 3docA1 THR 254 HG23 -0.00 0.04 -0.21 -0.04 1.22 1.01 3docA1 VAL 255 H 0.01 0.21 0.12 -0.55 8.24 8.03 3docA1 VAL 255 HA 0.03 0.11 0.51 -0.75 4.13 4.02 3docA1 VAL 255 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 3docA1 VAL 255 HG13 0.04 0.03 -0.13 -0.04 0.97 0.88 3docA1 VAL 255 HG23 0.01 0.03 0.00 -0.04 0.95 0.96 3docA1 GLU 256 H 0.01 0.12 -0.09 -0.55 8.60 8.09 3docA1 GLU 256 HA 0.01 0.10 0.43 -0.75 4.29 4.07 3docA1 GLU 256 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 3docA1 GLU 256 HB3 0.00 0.07 0.02 -0.04 1.99 2.03 3docA1 GLU 256 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3docA1 GLU 256 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 3docA1 GLU 257 H 0.00 0.06 -0.26 -0.55 8.60 7.85 3docA1 GLU 257 HA -0.01 0.10 0.55 -0.75 4.29 4.18 3docA1 GLU 257 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 3docA1 GLU 257 HB3 0.01 -0.11 0.16 -0.04 1.99 2.00 3docA1 GLU 257 HG2 0.01 0.04 -0.29 -0.04 2.34 2.06 3docA1 GLU 257 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 3docA1 VAL 258 H 0.02 0.45 -0.05 -0.55 8.24 8.11 3docA1 VAL 258 HA 0.01 0.07 0.40 -0.75 4.13 3.86 3docA1 VAL 258 HB 0.07 0.10 0.15 -0.04 2.12 2.39 3docA1 VAL 258 HG13 0.16 -0.01 -0.18 -0.04 0.97 0.90 3docA1 VAL 258 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 3docA1 ASN 259 H 0.02 0.57 -0.06 -0.55 8.53 8.52 3docA1 ASN 259 HA -0.09 0.00 0.40 -0.75 4.76 4.32 3docA1 ASN 259 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 3docA1 ASN 259 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.67 3docA1 ASN 259 HD21 0.11 0.22 0.06 -0.04 7.03 7.38 3docA1 ASN 259 HD22 0.06 -0.05 -0.04 -0.04 7.74 7.67 3docA1 ASN 260 H -0.05 0.62 -0.15 -0.55 8.53 8.41 3docA1 ASN 260 HA -0.11 -0.03 0.38 -0.75 4.76 4.24 3docA1 ASN 260 HB2 -0.04 -0.04 0.13 -0.04 2.88 2.88 3docA1 ASN 260 HB3 -0.04 0.11 0.22 -0.04 2.79 3.04 3docA1 ASN 260 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.89 3docA1 ASN 260 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.65 3docA1 ALA 261 H -0.08 0.54 -0.34 -0.55 8.40 7.98 3docA1 ALA 261 HA -0.07 0.01 0.39 -0.75 4.34 3.93 3docA1 ALA 261 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 3docA1 ILE 262 H -0.22 0.41 -0.24 -0.55 8.25 7.65 3docA1 ILE 262 HA -0.21 0.05 0.56 -0.75 4.18 3.83 3docA1 ILE 262 HB -0.53 0.09 0.16 -0.04 1.89 1.57 3docA1 ILE 262 HG12 -0.48 0.14 -0.01 -0.04 1.49 1.10 3docA1 ILE 262 HG13 -1.93 -0.08 -0.05 -0.04 1.21 -0.89 3docA1 ILE 262 HG23 -0.35 -0.03 -0.14 -0.04 0.93 0.37 3docA1 ILE 262 HD13 -0.34 -0.01 -0.04 -0.04 0.88 0.45 3docA1 ARG 263 H -0.26 0.59 -0.06 -0.55 8.46 8.17 3docA1 ARG 263 HA -0.32 -0.02 0.28 -0.75 4.34 3.52 3docA1 ARG 263 HB2 -0.22 0.12 0.10 -0.04 1.90 1.86 3docA1 ARG 263 HB3 -0.29 -0.02 -0.01 -0.04 1.80 1.44 3docA1 ARG 263 HG2 -1.67 -0.07 -0.04 -0.04 1.67 -0.15 3docA1 ARG 263 HG3 -0.48 0.16 -0.01 -0.04 1.67 1.30 3docA1 ARG 263 HD2 -0.20 0.02 -0.05 -0.04 3.22 2.94 3docA1 ARG 263 HD3 -0.33 -0.01 -0.05 -0.04 3.22 2.80 3docA1 GLU 264 H -0.09 0.47 -0.25 -0.55 8.60 8.18 3docA1 GLU 264 HA -0.01 0.05 0.37 -0.75 4.29 3.94 3docA1 GLU 264 HB2 -0.04 0.10 0.11 -0.04 2.09 2.21 3docA1 GLU 264 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.88 3docA1 GLU 264 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 3docA1 GLU 264 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.23 3docA1 ALA 265 H -0.05 0.40 -0.27 -0.55 8.40 7.94 3docA1 ALA 265 HA -0.01 -0.01 0.61 -0.75 4.34 4.18 3docA1 ALA 265 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 3docA1 ALA 266 H 0.03 0.60 -0.11 -0.55 8.40 8.37 3docA1 ALA 266 HA 0.10 0.12 0.25 -0.75 4.34 4.06 3docA1 ALA 266 HB3 0.23 -0.02 -0.05 -0.04 1.41 1.52 3docA1 ASN 267 H 0.08 0.40 -0.37 -0.55 8.53 8.09 3docA1 ASN 267 HA 0.10 0.09 0.63 -0.75 4.76 4.82 3docA1 ASN 267 HB2 0.06 0.11 0.08 -0.04 2.88 3.10 3docA1 ASN 267 HB3 0.07 -0.05 0.09 -0.04 2.79 2.86 3docA1 ASN 267 HD21 0.25 -0.10 -0.03 -0.04 7.03 7.11 3docA1 ASN 267 HD22 0.08 0.00 -0.08 -0.04 7.74 7.71 3docA1 GLY 268 H 0.04 0.22 -0.52 -0.55 8.43 7.62 3docA1 GLY 268 HA2 0.02 0.17 0.82 -0.51 4.01 4.51 3docA1 GLY 268 HA3 0.02 -0.03 0.38 -0.51 4.01 3.86 3docA1 ARG 269 H 0.01 0.13 0.19 -0.55 8.46 8.24 3docA1 ARG 269 HA -0.00 0.03 0.44 -0.75 4.34 4.06 3docA1 ARG 269 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 3docA1 ARG 269 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.92 3docA1 ARG 269 HG2 -0.02 0.04 -0.15 -0.04 1.67 1.50 3docA1 ARG 269 HG3 -0.02 -0.01 0.09 -0.04 1.67 1.69 3docA1 ARG 269 HD2 -0.03 0.01 0.02 -0.04 3.22 3.19 3docA1 ARG 269 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.18 3docA1 LEU 270 H 0.02 0.54 -0.15 -0.55 8.37 8.24 3docA1 LEU 270 HA 0.02 0.24 0.94 -0.75 4.35 4.80 3docA1 LEU 270 HB2 0.04 0.06 -0.12 -0.04 1.64 1.57 3docA1 LEU 270 HB3 0.05 -0.25 0.21 -0.04 1.64 1.62 3docA1 LEU 270 HG -0.00 -0.02 -0.18 -0.04 1.64 1.40 3docA1 LEU 270 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.81 3docA1 LEU 270 HD23 0.00 0.02 -0.05 -0.04 0.89 0.83 3docA1 LYS 271 H 0.04 0.50 -0.29 -0.55 8.42 8.12 3docA1 LYS 271 HA 0.10 0.17 0.64 -0.75 4.32 4.47 3docA1 LYS 271 HB2 0.05 0.09 -0.03 -0.04 1.87 1.94 3docA1 LYS 271 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 3docA1 LYS 271 HG2 0.05 -0.06 -0.16 -0.04 1.46 1.26 3docA1 LYS 271 HG3 0.08 0.04 0.12 -0.04 1.46 1.66 3docA1 LYS 271 HD2 0.05 0.10 0.00 -0.04 1.69 1.80 3docA1 LYS 271 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3docA1 LYS 271 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 3docA1 LYS 271 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.95 3docA1 GLY 272 H 0.13 0.21 0.19 -0.55 8.43 8.41 3docA1 GLY 272 HA2 -0.21 -0.05 0.32 -0.51 4.01 3.56 3docA1 GLY 272 HA3 -0.06 0.15 0.57 -0.51 4.01 4.15 3docA1 ILE 273 H 0.08 0.45 -0.52 -0.55 8.25 7.71 3docA1 ILE 273 HA 0.04 0.10 1.00 -0.75 4.18 4.57 3docA1 ILE 273 HB 0.07 0.07 0.05 -0.04 1.89 2.05 3docA1 ILE 273 HG12 0.15 -0.05 -0.13 -0.04 1.49 1.41 3docA1 ILE 273 HG13 0.06 0.00 -0.47 -0.04 1.21 0.76 3docA1 ILE 273 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 3docA1 ILE 273 HD13 0.12 0.01 -0.12 -0.04 0.88 0.85 3docA1 LEU 274 H 0.13 0.50 0.24 -0.55 8.37 8.70 3docA1 LEU 274 HA 0.18 0.27 1.02 -0.75 4.35 5.07 3docA1 LEU 274 HB2 0.09 -0.04 0.01 -0.04 1.64 1.66 3docA1 LEU 274 HB3 0.09 0.01 0.12 -0.04 1.64 1.83 3docA1 LEU 274 HG 0.11 0.01 -0.25 -0.04 1.64 1.47 3docA1 LEU 274 HD13 0.14 0.01 -0.07 -0.04 0.93 0.97 3docA1 LEU 274 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 3docA1 GLY 275 H 0.11 0.65 0.40 -0.55 8.43 9.04 3docA1 GLY 275 HA2 0.07 0.23 0.83 -0.51 4.01 4.62 3docA1 GLY 275 HA3 -0.39 -0.00 0.35 -0.51 4.01 3.46 3docA1 TYR 276 H -0.30 0.31 0.21 -0.55 8.29 7.96 3docA1 TYR 276 HA 0.14 0.08 0.71 -0.75 4.56 4.74 3docA1 TYR 276 HB2 0.17 0.03 0.10 -0.04 3.06 3.32 3docA1 TYR 276 HB3 0.09 0.04 -0.14 -0.04 2.98 2.93 3docA1 TYR 276 HD2 0.05 -0.02 -0.31 -0.04 7.15 6.84 3docA1 TYR 276 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 3docA1 THR 277 H 0.24 0.75 0.39 -0.55 8.28 9.11 3docA1 THR 277 HA 0.01 0.20 0.64 -0.75 4.39 4.48 3docA1 THR 277 HB 0.13 0.10 0.04 -0.04 4.32 4.55 3docA1 THR 277 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 3docA1 ASP 278 H 0.11 0.21 0.12 -0.55 8.40 8.30 3docA1 ASP 278 HA 0.16 0.10 0.87 -0.75 4.63 5.00 3docA1 ASP 278 HB2 0.14 0.03 0.07 -0.04 2.71 2.90 3docA1 ASP 278 HB3 0.11 0.03 0.16 -0.04 2.70 2.96 3docA1 GLU 279 H 0.03 -0.02 -0.09 -0.55 8.60 7.98 3docA1 GLU 279 HA 0.05 0.28 0.89 -0.75 4.29 4.75 3docA1 GLU 279 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.03 3docA1 GLU 279 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 3docA1 GLU 279 HG2 0.02 0.09 -0.06 -0.04 2.34 2.35 3docA1 GLU 279 HG3 0.02 -0.14 -0.12 -0.04 2.34 2.06 3docA1 LYS 280 H 0.04 0.18 0.06 -0.55 8.42 8.15 3docA1 LYS 280 HA 0.21 0.18 0.76 -0.75 4.32 4.72 3docA1 LYS 280 HB2 0.06 -0.01 0.20 -0.04 1.87 2.08 3docA1 LYS 280 HB3 0.10 0.04 0.11 -0.04 1.79 2.00 3docA1 LYS 280 HG2 0.12 0.05 -0.04 -0.04 1.46 1.55 3docA1 LYS 280 HG3 0.10 -0.05 -0.14 -0.04 1.46 1.32 3docA1 LYS 280 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 3docA1 LYS 280 HD3 0.06 0.01 0.02 -0.04 1.68 1.72 3docA1 LYS 280 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 3docA1 LYS 280 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 3docA1 LEU 281 H 0.08 0.27 -0.12 -0.55 8.37 8.06 3docA1 LEU 281 HA -0.04 0.12 0.45 -0.75 4.35 4.13 3docA1 LEU 281 HB2 0.07 0.01 -0.08 -0.04 1.64 1.61 3docA1 LEU 281 HB3 -0.33 0.02 0.02 -0.04 1.64 1.32 3docA1 LEU 281 HG -0.06 -0.09 -0.22 -0.04 1.64 1.22 3docA1 LEU 281 HD13 -0.23 0.02 -0.06 -0.04 0.93 0.61 3docA1 LEU 281 HD23 -0.11 0.02 -0.18 -0.04 0.89 0.57 3docA1 VAL 282 H -0.16 0.13 0.16 -0.55 8.24 7.82 3docA1 VAL 282 HA 0.02 0.28 0.84 -0.75 4.13 4.50 3docA1 VAL 282 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 3docA1 VAL 282 HG13 0.05 0.05 -0.18 -0.04 0.97 0.85 3docA1 VAL 282 HG23 -0.07 -0.05 -0.05 -0.04 0.95 0.74 3docA1 SER 283 H -0.19 0.21 0.10 -0.55 8.46 8.04 3docA1 SER 283 HA -1.00 0.07 0.10 -0.75 4.49 2.90 3docA1 SER 283 HB2 -0.06 0.07 -0.02 -0.04 3.95 3.89 3docA1 SER 283 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 3docA1 HIS 284 H -0.05 0.09 -0.19 -0.55 8.41 7.71 3docA1 HIS 284 HA -0.13 0.13 0.41 -0.75 4.63 4.28 3docA1 HIS 284 HB2 -0.11 -0.00 0.10 -0.04 3.26 3.21 3docA1 HIS 284 HB3 -0.13 0.02 -0.00 -0.04 3.20 3.04 3docA1 HIS 284 HD2 -0.09 -0.00 0.06 -0.04 6.97 6.88 3docA1 HIS 284 HE1 -0.11 0.06 0.00 -0.04 7.75 7.66 3docA1 ASP 285 H -0.27 0.21 -0.30 -0.55 8.40 7.49 3docA1 ASP 285 HA -0.29 0.12 0.44 -0.75 4.63 4.14 3docA1 ASP 285 HB2 -0.81 0.14 0.07 -0.04 2.71 2.07 3docA1 ASP 285 HB3 -0.66 0.01 0.08 -0.04 2.70 2.09 3docA1 PHE 286 H -0.28 0.38 -0.61 -0.55 8.34 7.28 3docA1 PHE 286 HA -0.12 0.28 0.91 -0.75 4.62 4.94 3docA1 PHE 286 HB2 -0.21 0.04 -0.04 -0.04 3.15 2.91 3docA1 PHE 286 HB3 -0.03 -0.11 0.02 -0.04 3.06 2.91 3docA1 PHE 286 HD2 -0.52 0.04 -0.16 -0.04 7.28 6.60 3docA1 PHE 286 HE2 -0.55 -0.01 -0.27 -0.04 7.38 6.51 3docA1 PHE 286 HZ -0.18 -0.05 -0.16 -0.04 7.32 6.89 3docA1 ASN 287 H -0.30 0.52 -0.18 -0.55 8.53 8.03 3docA1 ASN 287 HA -0.12 -0.17 0.46 -0.75 4.76 4.19 3docA1 ASN 287 HB2 -0.74 0.00 0.18 -0.04 2.88 2.28 3docA1 ASN 287 HB3 -0.50 0.09 0.10 -0.04 2.79 2.44 3docA1 ASN 287 HD21 -0.30 0.30 -0.02 -0.04 7.03 6.97 3docA1 ASN 287 HD22 -0.28 0.01 -0.02 -0.04 7.74 7.42 3docA1 HIS 288 H 0.05 -0.06 0.21 -0.55 8.41 8.06 3docA1 HIS 288 HA -0.58 -0.08 0.31 -0.75 4.63 3.52 3docA1 HIS 288 HB2 -0.27 -0.05 -0.46 -0.04 3.26 2.44 3docA1 HIS 288 HB3 -0.28 0.15 0.22 -0.04 3.20 3.24 3docA1 HIS 288 HD2 -0.33 0.01 0.07 -0.04 6.97 6.67 3docA1 HIS 288 HE1 -1.07 -0.01 -0.03 -0.04 7.75 6.60 3docA1 ASP 289 H 0.14 0.16 -0.03 -0.55 8.40 8.12 3docA1 ASP 289 HA 0.19 0.20 0.82 -0.75 4.63 5.09 3docA1 ASP 289 HB2 0.15 0.13 -0.10 -0.04 2.71 2.86 3docA1 ASP 289 HB3 0.27 -0.04 0.08 -0.04 2.70 2.96 3docA1 SER 290 H 0.28 0.19 0.10 -0.55 8.46 8.48 3docA1 SER 290 HA 0.22 0.08 0.11 -0.75 4.49 4.14 3docA1 SER 290 HB2 -0.10 0.02 0.10 -0.04 3.95 3.93 3docA1 SER 290 HB3 0.18 0.04 -0.01 -0.04 3.93 4.10 3docA1 HIS 291 H 0.33 -0.08 -0.29 -0.55 8.41 7.83 3docA1 HIS 291 HA 0.08 0.32 0.52 -0.75 4.63 4.80 3docA1 HIS 291 HB2 0.15 -0.10 -0.15 -0.04 3.26 3.12 3docA1 HIS 291 HB3 0.12 0.03 -0.14 -0.04 3.20 3.16 3docA1 HIS 291 HD2 0.08 0.01 -0.81 -0.04 6.97 6.21 3docA1 HIS 291 HE1 0.05 0.03 -0.02 -0.04 7.75 7.76 3docA1 SER 292 H 0.14 0.47 0.34 -0.55 8.46 8.87 3docA1 SER 292 HA 0.15 -0.05 0.61 -0.75 4.49 4.45 3docA1 SER 292 HB2 0.10 0.16 0.18 -0.04 3.95 4.35 3docA1 SER 292 HB3 0.08 0.18 -0.04 -0.04 3.93 4.11 3docA1 SER 293 H 0.21 0.21 -0.05 -0.55 8.46 8.29 3docA1 SER 293 HA 0.14 0.23 0.67 -0.75 4.49 4.79 3docA1 SER 293 HB2 0.05 0.13 -0.21 -0.04 3.95 3.88 3docA1 SER 293 HB3 0.10 -0.05 0.03 -0.04 3.93 3.96 3docA1 VAL 294 H 0.11 0.62 0.18 -0.55 8.24 8.60 3docA1 VAL 294 HA 0.07 0.20 0.90 -0.75 4.13 4.56 3docA1 VAL 294 HB -0.11 -0.10 0.07 -0.04 2.12 1.95 3docA1 VAL 294 HG13 0.10 0.00 -0.39 -0.04 0.97 0.64 3docA1 VAL 294 HG23 0.06 0.02 -0.24 -0.04 0.95 0.75 3docA1 PHE 295 H 0.29 0.78 0.30 -0.55 8.34 9.16 3docA1 PHE 295 HA 0.05 0.06 0.53 -0.75 4.62 4.50 3docA1 PHE 295 HB2 0.08 0.08 0.10 -0.04 3.15 3.37 3docA1 PHE 295 HB3 0.14 -0.03 0.20 -0.04 3.06 3.33 3docA1 PHE 295 HD2 0.06 -0.04 -0.16 -0.04 7.28 7.09 3docA1 PHE 295 HE2 0.04 -0.01 -0.13 -0.04 7.38 7.24 3docA1 PHE 295 HZ 0.05 0.01 -0.11 -0.04 7.32 7.22 3docA1 HIS 296 H -0.32 0.70 0.44 -0.55 8.41 8.68 3docA1 HIS 296 HA 0.17 0.12 1.00 -0.75 4.63 5.17 3docA1 HIS 296 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 3docA1 HIS 296 HB3 -0.17 0.02 0.27 -0.04 3.20 3.28 3docA1 HIS 296 HD2 0.12 -0.26 -0.20 -0.04 6.97 6.58 3docA1 HIS 296 HE1 0.40 0.34 0.00 -0.04 7.75 8.45 3docA1 THR 297 H 0.27 0.54 0.23 -0.55 8.28 8.77 3docA1 THR 297 HA 0.32 0.02 0.23 -0.75 4.39 4.21 3docA1 THR 297 HB 0.15 -0.01 0.04 -0.04 4.32 4.46 3docA1 THR 297 HG23 0.21 0.00 0.00 -0.04 1.22 1.40 3docA1 ASP 298 H 0.30 0.15 -0.17 -0.55 8.40 8.13 3docA1 ASP 298 HA 0.12 0.06 0.37 -0.75 4.63 4.43 3docA1 ASP 298 HB2 0.23 0.03 -0.05 -0.04 2.71 2.88 3docA1 ASP 298 HB3 0.32 0.02 -0.11 -0.04 2.70 2.89 3docA1 GLN 299 H 0.11 0.49 -0.44 -0.55 8.47 8.08 3docA1 GLN 299 HA -0.05 0.16 0.57 -0.75 4.36 4.29 3docA1 GLN 299 HB2 -0.24 0.11 0.12 -0.04 2.15 2.11 3docA1 GLN 299 HB3 -0.20 -0.04 0.09 -0.04 2.02 1.82 3docA1 GLN 299 HG2 -0.63 -0.07 -0.13 -0.04 2.40 1.53 3docA1 GLN 299 HG3 -0.55 -0.04 -0.04 -0.04 2.39 1.72 3docA1 GLN 299 HE21 -0.03 0.00 -0.09 -0.04 6.97 6.82 3docA1 GLN 299 HE22 -0.05 -0.05 -0.18 -0.04 7.69 7.37 3docA1 THR 300 H 0.05 0.34 -0.21 -0.55 8.28 7.91 3docA1 THR 300 HA -0.00 0.25 0.74 -0.75 4.39 4.62 3docA1 THR 300 HB 0.09 -0.00 0.14 -0.04 4.32 4.51 3docA1 THR 300 HG23 0.10 -0.02 -0.05 -0.04 1.22 1.21 3docA1 LYS 301 H -0.01 0.64 0.44 -0.55 8.42 8.94 3docA1 LYS 301 HA -0.01 0.13 0.99 -0.75 4.32 4.68 3docA1 LYS 301 HB2 -0.04 -0.07 0.06 -0.04 1.87 1.79 3docA1 LYS 301 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 3docA1 LYS 301 HG2 -0.03 0.14 -0.62 -0.04 1.46 0.90 3docA1 LYS 301 HG3 -0.03 -0.05 -0.12 -0.04 1.46 1.22 3docA1 LYS 301 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 3docA1 LYS 301 HD3 -0.01 0.13 0.03 -0.04 1.68 1.79 3docA1 LYS 301 HE2 -0.01 0.09 -0.21 -0.04 2.99 2.82 3docA1 LYS 301 HE3 -0.02 -0.05 -0.10 -0.04 2.99 2.77 3docA1 VAL 302 H -0.02 0.22 0.21 -0.55 8.24 8.10 3docA1 VAL 302 HA -0.07 0.41 0.96 -0.75 4.13 4.67 3docA1 VAL 302 HB -0.02 -0.10 0.08 -0.04 2.12 2.04 3docA1 VAL 302 HG13 -0.05 0.03 -0.30 -0.04 0.97 0.61 3docA1 VAL 302 HG23 -0.02 -0.03 -0.35 -0.04 0.95 0.50 3docA1 MET 303 H -0.06 0.75 0.22 -0.55 8.47 8.83 3docA1 MET 303 HA -0.03 0.13 0.50 -0.75 4.52 4.37 3docA1 MET 303 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.09 3docA1 MET 303 HB3 -0.03 0.08 0.12 -0.04 2.03 2.15 3docA1 MET 303 HG2 -0.05 0.06 -0.05 -0.04 2.63 2.55 3docA1 MET 303 HG3 -0.04 -0.02 0.01 -0.04 2.56 2.47 3docA1 MET 303 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 3docA1 ASP 304 H -0.02 0.19 0.12 -0.55 8.40 8.15 3docA1 ASP 304 HA -0.02 0.07 0.36 -0.75 4.63 4.29 3docA1 ASP 304 HB2 -0.02 0.00 0.03 -0.04 2.71 2.69 3docA1 ASP 304 HB3 -0.02 0.09 0.18 -0.04 2.70 2.91 3docA1 GLY 305 H -0.02 0.05 -0.29 -0.55 8.43 7.62 3docA1 GLY 305 HA2 -0.02 0.11 0.37 -0.51 4.01 3.96 3docA1 GLY 305 HA3 -0.02 0.08 0.20 -0.51 4.01 3.76 3docA1 THR 306 H -0.04 0.40 -0.33 -0.55 8.28 7.77 3docA1 THR 306 HA -0.05 0.27 1.03 -0.75 4.39 4.89 3docA1 THR 306 HB -0.02 0.04 0.07 -0.04 4.32 4.37 3docA1 THR 306 HG23 -0.01 0.01 -0.27 -0.04 1.22 0.91 3docA1 MET 307 H -0.07 0.34 0.12 -0.55 8.47 8.31 3docA1 MET 307 HA -0.15 0.30 1.03 -0.75 4.52 4.94 3docA1 MET 307 HB2 -0.06 -0.00 0.09 -0.04 2.15 2.14 3docA1 MET 307 HB3 -0.07 -0.02 0.22 -0.04 2.03 2.13 3docA1 MET 307 HG2 -0.08 -0.07 -0.24 -0.04 2.63 2.20 3docA1 MET 307 HG3 -0.09 0.10 -0.09 -0.04 2.56 2.44 3docA1 MET 307 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 3docA1 VAL 308 H -0.49 0.81 0.39 -0.55 8.24 8.39 3docA1 VAL 308 HA -0.21 0.27 1.08 -0.75 4.13 4.52 3docA1 VAL 308 HB -1.67 -0.04 0.03 -0.04 2.12 0.40 3docA1 VAL 308 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 3docA1 VAL 308 HG23 -0.28 0.02 -0.25 -0.04 0.95 0.40 3docA1 ARG 309 H -0.09 0.73 0.42 -0.55 8.46 8.97 3docA1 ARG 309 HA -0.02 0.36 1.17 -0.75 4.34 5.10 3docA1 ARG 309 HB2 -0.05 -0.05 -0.01 -0.04 1.90 1.76 3docA1 ARG 309 HB3 -0.05 -0.05 0.16 -0.04 1.80 1.82 3docA1 ARG 309 HG2 -0.03 0.13 0.04 -0.04 1.67 1.78 3docA1 ARG 309 HG3 -0.03 -0.07 -0.06 -0.04 1.67 1.47 3docA1 ARG 309 HD2 -0.05 -0.03 -0.08 -0.04 3.22 3.01 3docA1 ARG 309 HD3 -0.07 0.06 -0.38 -0.04 3.22 2.78 3docA1 ILE 310 H 0.03 0.64 0.38 -0.55 8.25 8.74 3docA1 ILE 310 HA -0.08 0.21 0.84 -0.75 4.18 4.39 3docA1 ILE 310 HB -0.18 -0.06 0.02 -0.04 1.89 1.63 3docA1 ILE 310 HG12 0.27 0.01 -0.16 -0.04 1.49 1.57 3docA1 ILE 310 HG13 0.16 0.05 -0.03 -0.04 1.21 1.36 3docA1 ILE 310 HG23 0.29 -0.00 -0.26 -0.04 0.93 0.92 3docA1 ILE 310 HD13 -0.04 -0.00 -0.39 -0.04 0.88 0.40 3docA1 LEU 311 H -0.46 0.20 0.12 -0.55 8.37 7.69 3docA1 LEU 311 HA -0.31 0.46 1.10 -0.75 4.35 4.84 3docA1 LEU 311 HB2 -0.29 0.08 -0.16 -0.04 1.64 1.23 3docA1 LEU 311 HB3 -0.38 -0.04 0.12 -0.04 1.64 1.30 3docA1 LEU 311 HG -0.84 -0.06 -0.15 -0.04 1.64 0.54 3docA1 LEU 311 HD13 -0.36 0.05 -0.07 -0.04 0.93 0.51 3docA1 LEU 311 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.27 3docA1 SER 312 H -0.38 0.44 0.29 -0.55 8.46 8.27 3docA1 SER 312 HA -0.28 0.21 0.99 -0.75 4.49 4.66 3docA1 SER 312 HB2 -0.13 -0.04 -0.29 -0.04 3.95 3.44 3docA1 SER 312 HB3 -0.07 -0.01 -0.01 -0.04 3.93 3.80 3docA1 TRP 313 H -0.05 0.62 0.31 -0.55 7.97 8.30 3docA1 TRP 313 HA -0.06 0.12 0.65 -0.75 4.62 4.57 3docA1 TRP 313 HB2 -0.79 -0.01 0.05 -0.04 3.23 2.43 3docA1 TRP 313 HB3 -0.37 0.03 0.01 -0.04 3.23 2.85 3docA1 TRP 313 HD1 -0.64 0.10 -0.06 -0.04 7.22 6.58 3docA1 TRP 313 HE1 0.79 0.02 -0.14 -0.04 10.20 10.83 3docA1 TRP 313 HE3 -0.09 0.19 -0.21 -0.04 7.59 7.44 3docA1 TRP 313 HZ2 0.11 0.09 -0.11 -0.04 7.44 7.48 3docA1 TRP 313 HZ3 -0.02 0.03 -0.17 -0.04 7.13 6.94 3docA1 TRP 313 HH2 0.03 0.00 -0.07 -0.04 7.19 7.11 3docA1 TYR 314 H 0.20 0.79 0.32 -0.55 8.29 9.05 3docA1 TYR 314 HA 0.13 0.13 0.23 -0.75 4.56 4.29 3docA1 TYR 314 HB2 0.10 0.04 -0.19 -0.04 3.06 2.97 3docA1 TYR 314 HB3 0.08 0.28 0.03 -0.04 2.98 3.33 3docA1 TYR 314 HD2 0.03 0.05 -0.29 -0.04 7.15 6.90 3docA1 TYR 314 HE2 0.03 -0.04 -0.33 -0.04 6.85 6.48 3docA1 ASP 315 H 0.22 0.35 0.02 -0.55 8.40 8.45 3docA1 ASP 315 HA 0.05 -0.04 0.91 -0.75 4.63 4.80 3docA1 ASP 315 HB2 0.17 0.37 0.27 -0.04 2.71 3.48 3docA1 ASP 315 HB3 0.27 0.30 0.35 -0.04 2.70 3.58 3docA1 ASN 316 H -0.08 0.15 0.17 -0.55 8.53 8.22 3docA1 ASN 316 HA 0.26 0.11 0.29 -0.75 4.76 4.66 3docA1 ASN 316 HB2 0.13 0.00 0.11 -0.04 2.88 3.08 3docA1 ASN 316 HB3 -0.25 0.04 0.06 -0.04 2.79 2.60 3docA1 ASN 316 HD21 -0.00 0.15 -0.02 -0.04 7.03 7.12 3docA1 ASN 316 HD22 0.11 0.00 -0.10 -0.04 7.74 7.71 3docA1 GLU 317 H 0.19 -0.06 -0.36 -0.55 8.60 7.83 3docA1 GLU 317 HA 0.19 0.21 0.96 -0.75 4.29 4.89 3docA1 GLU 317 HB2 0.39 -0.04 0.09 -0.04 2.09 2.49 3docA1 GLU 317 HB3 0.29 0.08 -0.02 -0.04 1.99 2.30 3docA1 GLU 317 HG2 0.14 0.03 -0.07 -0.04 2.34 2.41 3docA1 GLU 317 HG3 0.14 -0.08 -0.05 -0.04 2.34 2.30 3docA1 TRP 318 H 0.41 -0.01 0.01 -0.55 7.97 7.83 3docA1 TRP 318 HA -0.06 0.12 0.19 -0.75 4.62 4.11 3docA1 TRP 318 HB2 0.06 -0.12 0.09 -0.04 3.23 3.22 3docA1 TRP 318 HB3 0.02 0.19 0.02 -0.04 3.23 3.43 3docA1 TRP 318 HD1 -0.10 -0.03 -1.23 -0.04 7.22 5.82 3docA1 TRP 318 HE1 -0.24 0.06 -0.15 -0.04 10.20 9.83 3docA1 TRP 318 HE3 -0.43 -0.13 -0.09 -0.04 7.59 6.89 3docA1 TRP 318 HZ2 -0.16 0.07 -0.05 -0.04 7.44 7.27 3docA1 TRP 318 HZ3 -0.18 -0.02 -0.05 -0.04 7.13 6.83 3docA1 TRP 318 HH2 0.01 0.08 -0.36 -0.04 7.19 6.88 3docA1 GLY 319 H 0.26 0.32 0.05 -0.55 8.43 8.52 3docA1 GLY 319 HA2 0.00 0.26 0.45 -0.51 4.01 4.21 3docA1 GLY 319 HA3 0.16 0.25 0.21 -0.51 4.01 4.12 3docA1 PHE 320 H 0.27 0.12 -0.28 -0.55 8.34 7.90 3docA1 PHE 320 HA -0.01 0.07 0.30 -0.75 4.62 4.23 3docA1 PHE 320 HB2 0.08 -0.05 0.03 -0.04 3.15 3.17 3docA1 PHE 320 HB3 0.05 0.13 -0.03 -0.04 3.06 3.16 3docA1 PHE 320 HD2 0.02 0.01 -0.20 -0.04 7.28 7.08 3docA1 PHE 320 HE2 0.02 0.06 -0.30 -0.04 7.38 7.12 3docA1 PHE 320 HZ 0.02 0.10 -0.42 -0.04 7.32 6.98 3docA1 SER 321 H -0.00 0.29 -0.38 -0.55 8.46 7.82 3docA1 SER 321 HA -0.15 0.03 0.51 -0.75 4.49 4.13 3docA1 SER 321 HB2 -0.33 0.09 -0.04 -0.04 3.95 3.63 3docA1 SER 321 HB3 -0.26 0.01 -0.33 -0.04 3.93 3.32 3docA1 SER 322 H -0.35 0.38 -0.31 -0.55 8.46 7.64 3docA1 SER 322 HA -0.37 0.07 0.54 -0.75 4.49 3.98 3docA1 SER 322 HB2 -0.27 0.20 0.23 -0.04 3.95 4.07 3docA1 SER 322 HB3 -0.28 -0.04 0.05 -0.04 3.93 3.61 3docA1 ARG 323 H -0.24 0.58 -0.08 -0.55 8.46 8.17 3docA1 ARG 323 HA -0.29 -0.00 0.34 -0.75 4.34 3.64 3docA1 ARG 323 HB2 -0.30 0.09 0.07 -0.04 1.90 1.73 3docA1 ARG 323 HB3 -0.17 -0.11 -0.00 -0.04 1.80 1.47 3docA1 ARG 323 HG2 -0.08 0.29 0.03 -0.04 1.67 1.86 3docA1 ARG 323 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.54 3docA1 ARG 323 HD2 0.04 0.05 -0.02 -0.04 3.22 3.26 3docA1 ARG 323 HD3 -0.09 -0.14 0.01 -0.04 3.22 2.96 3docA1 MET 324 H -0.37 0.41 -0.39 -0.55 8.47 7.57 3docA1 MET 324 HA -0.27 -0.02 0.37 -0.75 4.52 3.85 3docA1 MET 324 HB2 -0.22 0.22 0.09 -0.04 2.15 2.19 3docA1 MET 324 HB3 -0.17 -0.05 -0.09 -0.04 2.03 1.69 3docA1 MET 324 HG2 -0.52 0.23 0.05 -0.04 2.63 2.34 3docA1 MET 324 HG3 -0.14 -0.06 -0.03 -0.04 2.56 2.30 3docA1 MET 324 HE3 -0.05 -0.00 -0.21 -0.04 2.10 1.80 3docA1 SER 325 H -0.24 0.41 -0.34 -0.55 8.46 7.74 3docA1 SER 325 HA -0.16 0.01 0.44 -0.75 4.49 4.02 3docA1 SER 325 HB2 -0.21 0.22 0.13 -0.04 3.95 4.04 3docA1 SER 325 HB3 -0.17 -0.05 -0.09 -0.04 3.93 3.59 3docA1 ASP 326 H -0.33 0.43 -0.06 -0.55 8.40 7.89 3docA1 ASP 326 HA -0.38 0.05 0.40 -0.75 4.63 3.94 3docA1 ASP 326 HB2 -0.86 -0.01 0.08 -0.04 2.71 1.87 3docA1 ASP 326 HB3 -1.90 -0.04 -0.05 -0.04 2.70 0.67 3docA1 THR 327 H -0.30 0.75 -0.13 -0.55 8.28 8.04 3docA1 THR 327 HA 0.08 0.00 0.54 -0.75 4.39 4.26 3docA1 THR 327 HB -0.12 0.14 0.05 -0.04 4.32 4.36 3docA1 THR 327 HG23 -0.00 -0.03 -0.16 -0.04 1.22 0.99 3docA1 ALA 328 H -0.14 0.49 -0.22 -0.55 8.40 7.98 3docA1 ALA 328 HA -0.06 0.00 0.34 -0.75 4.34 3.87 3docA1 ALA 328 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 3docA1 VAL 329 H -0.11 0.62 -0.14 -0.55 8.24 8.06 3docA1 VAL 329 HA -0.06 0.05 0.44 -0.75 4.13 3.80 3docA1 VAL 329 HB -0.11 0.09 0.12 -0.04 2.12 2.18 3docA1 VAL 329 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 3docA1 VAL 329 HG23 -0.09 0.05 -0.06 -0.04 0.95 0.80 3docA1 ALA 330 H -0.00 0.31 -0.39 -0.55 8.40 7.77 3docA1 ALA 330 HA 0.03 0.05 0.40 -0.75 4.34 4.06 3docA1 ALA 330 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 3docA1 LEU 331 H 0.00 0.50 -0.09 -0.55 8.37 8.24 3docA1 LEU 331 HA 0.02 0.02 0.41 -0.75 4.35 4.05 3docA1 LEU 331 HB2 0.00 -0.01 0.03 -0.04 1.64 1.63 3docA1 LEU 331 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 3docA1 LEU 331 HG -0.01 0.04 -0.21 -0.04 1.64 1.42 3docA1 LEU 331 HD13 0.04 0.03 -0.02 -0.04 0.93 0.93 3docA1 LEU 331 HD23 -0.01 -0.04 -0.19 -0.04 0.89 0.62 3docA1 GLY 332 H -0.03 0.64 -0.20 -0.55 8.43 8.30 3docA1 GLY 332 HA2 -0.03 -0.02 0.39 -0.51 4.01 3.84 3docA1 GLY 332 HA3 -0.04 0.05 0.27 -0.51 4.01 3.78 3docA1 LYS 333 H -0.01 0.37 -0.34 -0.55 8.42 7.89 3docA1 LYS 333 HA -0.01 0.05 0.51 -0.75 4.32 4.10 3docA1 LYS 333 HB2 -0.00 0.16 0.15 -0.04 1.87 2.14 3docA1 LYS 333 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.67 3docA1 LYS 333 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 3docA1 LYS 333 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 3docA1 LYS 333 HD2 -0.00 0.25 0.00 -0.04 1.69 1.90 3docA1 LYS 333 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 3docA1 LYS 333 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3docA1 LYS 333 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 3docA1 LEU 334 H -0.00 0.33 -0.26 -0.55 8.37 7.89 3docA1 LEU 334 HA -0.01 0.06 0.71 -0.75 4.35 4.36 3docA1 LEU 334 HB2 0.00 0.17 -0.03 -0.04 1.64 1.74 3docA1 LEU 334 HB3 -0.01 -0.13 -0.08 -0.04 1.64 1.38 3docA1 LEU 334 HG 0.00 0.01 -0.12 -0.04 1.64 1.49 3docA1 LEU 334 HD13 0.02 -0.01 -0.36 -0.04 0.93 0.54 3docA1 LEU 334 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.69 3docA1 ILE 335 H -0.01 0.42 -0.55 -0.55 8.25 7.56 3docA1 ILE 335 HA -0.01 0.12 0.35 -0.75 4.18 3.88 3docA1 ILE 335 HB -0.02 0.21 0.13 -0.04 1.89 2.17 3docA1 ILE 335 HG12 -0.01 0.00 -0.04 -0.04 1.49 1.39 3docA1 ILE 335 HG13 -0.01 0.09 -0.10 -0.04 1.21 1.14 3docA1 ILE 335 HG23 -0.02 -0.03 0.05 -0.04 0.93 0.90 3docA1 ILE 335 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75