============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 29 0.840 0.238 21.563 3.336 -99.200 -91.000 PHE 46 1.000 -10.412 15.139 13.216 -99.200 -91.000 TRP 47 1.040 -7.396 11.478 20.078 -99.200 -91.000 TRP6 47 1.020 -5.717 12.913 19.221 -99.200 -91.000 PHE 58 1.000 7.983 8.352 16.008 -99.200 -91.000 TYR 73 0.840 3.506 23.802 18.190 -99.200 -91.000 HIS 76 0.900 1.076 18.513 24.984 -99.200 -91.000 TYR 82 0.840 -10.305 12.209 22.638 -99.200 -91.000 PHE 93 1.000 -10.474 27.081 15.352 -99.200 -91.000 PHE 102 1.000 6.525 22.983 13.693 -99.200 -91.000 HIS 104 0.900 3.799 33.299 10.745 -99.200 -91.000 PHE 116 1.000 14.688 36.427 19.919 -99.200 -91.000 HIS 130 0.900 33.635 22.676 12.692 -99.200 -91.000 HIS 132 0.900 26.200 26.703 4.441 -99.200 -91.000 TRP 144 1.040 28.124 42.993 6.623 -99.200 -91.000 TRP6 144 1.020 30.323 43.802 6.929 -99.200 -91.000 TRP 161 1.040 36.960 19.330 1.312 -99.200 -91.000 TRP6 161 1.020 39.239 19.612 1.899 -99.200 -91.000 TYR 173 0.840 25.577 37.073 2.437 -99.200 -91.000 TYR 179 0.840 39.194 27.685 4.399 -99.200 -91.000 HIS 187 0.900 48.424 29.797 16.355 -99.200 -91.000 TYR 188 0.840 44.917 31.765 13.545 -99.200 -91.000 HIS 224 0.900 42.253 29.943 24.530 -99.200 -91.000 TRP 227 1.040 28.270 34.804 24.931 -99.200 -91.000 TRP6 227 1.020 27.680 34.467 27.197 -99.200 -91.000 TYR 235 0.840 11.935 23.581 13.726 -99.200 -91.000 PHE 237 1.000 16.376 23.238 22.318 -99.200 -91.000 HIS 238 0.900 15.421 13.398 19.400 -99.200 -91.000 TRP 266 1.040 45.819 5.391 1.343 -99.200 -91.000 TRP6 266 1.020 45.022 6.531 3.263 -99.200 -91.000 TRP 273 1.040 37.055 3.655 12.393 -99.200 -91.000 TRP6 273 1.020 37.147 3.380 14.737 -99.200 -91.000 PHE 277 1.000 25.644 14.442 13.225 -99.200 -91.000 TYR 284 0.840 33.566 21.685 27.678 -99.200 -91.000 TYR 298 0.840 20.960 26.515 33.258 -99.200 -91.000 PHE 308 1.000 8.911 20.957 20.134 -99.200 -91.000 TRP 310 1.040 9.622 14.111 26.402 -99.200 -91.000 TRP6 310 1.020 10.925 14.457 28.344 -99.200 -91.000 TYR 314 0.840 1.924 13.284 31.335 -99.200 -91.000 TRP 318 1.040 2.695 9.264 17.313 -99.200 -91.000 TRP6 318 1.020 4.200 11.065 17.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a11A1 VAL 3 HA -0.03 -0.06 0.20 -0.75 4.13 3.49 3a11A1 VAL 3 HB -0.04 -0.17 0.04 -0.04 2.12 1.91 3a11A1 VAL 3 HG13 -0.06 0.04 -0.12 -0.04 0.97 0.79 3a11A1 VAL 3 HG23 -0.03 0.07 -0.17 -0.04 0.95 0.77 3a11A1 VAL 4 H -0.02 0.01 0.05 -0.55 8.24 7.74 3a11A1 VAL 4 HA 0.00 0.18 0.38 -0.75 4.13 3.94 3a11A1 VAL 4 HB -0.00 -0.15 0.22 -0.04 2.12 2.14 3a11A1 VAL 4 HG13 0.01 0.06 -0.00 -0.04 0.97 1.00 3a11A1 VAL 4 HG23 -0.02 -0.05 -0.06 -0.04 0.95 0.78 3a11A1 LYS 5 H -0.01 0.05 0.18 -0.55 8.42 8.09 3a11A1 LYS 5 HA -0.01 0.29 0.88 -0.75 4.32 4.73 3a11A1 LYS 5 HB2 0.00 0.02 -0.02 -0.04 1.87 1.83 3a11A1 LYS 5 HB3 -0.00 0.11 0.03 -0.04 1.79 1.89 3a11A1 LYS 5 HG2 0.00 -0.13 0.13 -0.04 1.46 1.42 3a11A1 LYS 5 HG3 0.00 0.08 0.02 -0.04 1.46 1.52 3a11A1 LYS 5 HD2 0.00 0.10 -0.00 -0.04 1.69 1.75 3a11A1 LYS 5 HD3 0.00 -0.26 0.11 -0.04 1.68 1.49 3a11A1 LYS 5 HE2 0.00 -0.04 0.07 -0.04 2.99 2.98 3a11A1 LYS 5 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 3a11A1 GLU 6 H -0.01 0.08 0.12 -0.55 8.60 8.24 3a11A1 GLU 6 HA 0.01 0.12 0.38 -0.75 4.29 4.04 3a11A1 GLU 6 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.04 3a11A1 GLU 6 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 3a11A1 GLU 6 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 3a11A1 GLU 6 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 3a11A1 VAL 7 H -0.03 0.02 -0.33 -0.55 8.24 7.36 3a11A1 VAL 7 HA -0.03 0.07 0.32 -0.75 4.13 3.72 3a11A1 VAL 7 HB -0.04 0.01 -0.12 -0.04 2.12 1.93 3a11A1 VAL 7 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.72 3a11A1 VAL 7 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.80 3a11A1 LEU 8 H -0.02 0.15 -0.45 -0.55 8.37 7.50 3a11A1 LEU 8 HA -0.02 0.07 0.40 -0.75 4.35 4.04 3a11A1 LEU 8 HB2 -0.01 0.11 0.10 -0.04 1.64 1.80 3a11A1 LEU 8 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 3a11A1 LEU 8 HG -0.02 -0.05 -0.08 -0.04 1.64 1.45 3a11A1 LEU 8 HD13 -0.01 0.02 0.05 -0.04 0.93 0.94 3a11A1 LEU 8 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 3a11A1 GLU 9 H -0.00 0.52 -0.11 -0.55 8.60 8.46 3a11A1 GLU 9 HA -0.00 0.05 0.46 -0.75 4.29 4.04 3a11A1 GLU 9 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 3a11A1 GLU 9 HB3 0.01 0.00 0.07 -0.04 1.99 2.02 3a11A1 GLU 9 HG2 0.01 0.07 0.21 -0.04 2.34 2.59 3a11A1 GLU 9 HG3 0.03 0.05 -0.10 -0.04 2.34 2.27 3a11A1 ILE 10 H 0.00 0.32 -0.53 -0.55 8.25 7.49 3a11A1 ILE 10 HA 0.02 0.11 0.67 -0.75 4.18 4.23 3a11A1 ILE 10 HB 0.01 0.13 0.10 -0.04 1.89 2.09 3a11A1 ILE 10 HG12 0.08 -0.03 -0.05 -0.04 1.49 1.45 3a11A1 ILE 10 HG13 0.05 0.11 -0.05 -0.04 1.21 1.28 3a11A1 ILE 10 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 3a11A1 ILE 10 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.89 3a11A1 ALA 11 H -0.01 0.38 -0.02 -0.55 8.40 8.19 3a11A1 ALA 11 HA -0.03 0.05 0.41 -0.75 4.34 4.01 3a11A1 ALA 11 HB3 -0.03 0.07 0.08 -0.04 1.41 1.48 3a11A1 GLU 12 H -0.01 0.44 -0.17 -0.55 8.60 8.31 3a11A1 GLU 12 HA -0.01 0.05 0.51 -0.75 4.29 4.08 3a11A1 GLU 12 HB2 -0.01 0.09 0.06 -0.04 2.09 2.19 3a11A1 GLU 12 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 3a11A1 GLU 12 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3a11A1 GLU 12 HG3 -0.01 0.12 0.06 -0.04 2.34 2.46 3a11A1 LYS 13 H -0.00 0.28 -0.44 -0.55 8.42 7.70 3a11A1 LYS 13 HA -0.00 -0.01 0.33 -0.75 4.32 3.88 3a11A1 LYS 13 HB2 0.01 0.12 0.05 -0.04 1.87 2.01 3a11A1 LYS 13 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 3a11A1 LYS 13 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 3a11A1 LYS 13 HG3 0.01 0.40 0.17 -0.04 1.46 2.00 3a11A1 LYS 13 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 3a11A1 LYS 13 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 3a11A1 LYS 13 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3a11A1 LYS 13 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3a11A1 ILE 14 H -0.01 0.16 -1.09 -0.55 8.25 6.76 3a11A1 ILE 14 HA -0.00 0.18 0.82 -0.75 4.18 4.42 3a11A1 ILE 14 HB -0.02 0.22 0.21 -0.04 1.89 2.26 3a11A1 ILE 14 HG12 -0.00 -0.06 -0.07 -0.04 1.49 1.31 3a11A1 ILE 14 HG13 -0.00 0.33 -0.15 -0.04 1.21 1.35 3a11A1 ILE 14 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.74 3a11A1 ILE 14 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.66 3a11A1 LYS 15 H -0.02 0.64 0.32 -0.55 8.42 8.81 3a11A1 LYS 15 HA -0.02 0.19 0.52 -0.75 4.32 4.25 3a11A1 LYS 15 HB2 -0.03 0.02 0.21 -0.04 1.87 2.03 3a11A1 LYS 15 HB3 -0.02 -0.11 0.29 -0.04 1.79 1.91 3a11A1 LYS 15 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.22 3a11A1 LYS 15 HG3 -0.02 0.10 0.13 -0.04 1.46 1.62 3a11A1 LYS 15 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.59 3a11A1 LYS 15 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 3a11A1 LYS 15 HE2 -0.04 0.16 0.16 -0.04 2.99 3.22 3a11A1 LYS 15 HE3 -0.04 -0.05 0.08 -0.04 2.99 2.94 3a11A1 ASN 16 H -0.01 0.70 0.20 -0.55 8.53 8.87 3a11A1 ASN 16 HA -0.01 0.05 0.39 -0.75 4.76 4.43 3a11A1 ASN 16 HB2 -0.01 0.08 0.04 -0.04 2.88 2.95 3a11A1 ASN 16 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.82 3a11A1 ASN 16 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3a11A1 ASN 16 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 3a11A1 MET 17 H -0.01 0.14 -1.86 -0.55 8.47 6.20 3a11A1 MET 17 HA -0.00 0.20 0.18 -0.75 4.52 4.14 3a11A1 MET 17 HB2 -0.00 0.13 -0.10 -0.04 2.15 2.13 3a11A1 MET 17 HB3 -0.00 0.06 -0.09 -0.04 2.03 1.96 3a11A1 MET 17 HG2 0.01 -0.09 0.06 -0.04 2.63 2.56 3a11A1 MET 17 HG3 0.01 0.01 0.06 -0.04 2.56 2.59 3a11A1 MET 17 HE3 0.00 0.02 0.03 -0.04 2.10 2.12 3a11A1 GLU 18 H -0.00 0.01 -0.75 -0.55 8.60 7.31 3a11A1 GLU 18 HA 0.00 0.05 0.35 -0.75 4.29 3.94 3a11A1 GLU 18 HB2 0.00 -0.02 0.03 -0.04 2.09 2.05 3a11A1 GLU 18 HB3 0.00 -0.04 0.12 -0.04 1.99 2.02 3a11A1 GLU 18 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 3a11A1 GLU 18 HG3 -0.00 -0.04 -0.14 -0.04 2.34 2.12 3a11A1 ILE 19 H 0.00 0.11 -1.00 -0.55 8.25 6.81 3a11A1 ILE 19 HA 0.01 0.03 0.60 -0.75 4.18 4.07 3a11A1 ILE 19 HB 0.00 0.15 -0.01 -0.04 1.89 1.99 3a11A1 ILE 19 HG12 0.00 0.01 0.07 -0.04 1.49 1.53 3a11A1 ILE 19 HG13 0.00 0.03 -0.62 -0.04 1.21 0.58 3a11A1 ILE 19 HG23 0.01 -0.05 -0.21 -0.04 0.93 0.64 3a11A1 ILE 19 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 3a11A1 ARG 20 H 0.01 0.21 0.15 -0.55 8.46 8.28 3a11A1 ARG 20 HA 0.02 0.19 0.80 -0.75 4.34 4.59 3a11A1 ARG 20 HB2 0.02 -0.19 0.16 -0.04 1.90 1.86 3a11A1 ARG 20 HB3 0.01 0.19 -0.07 -0.04 1.80 1.90 3a11A1 ARG 20 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.52 3a11A1 ARG 20 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.58 3a11A1 ARG 20 HD2 0.01 0.20 -0.05 -0.04 3.22 3.34 3a11A1 ARG 20 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 3a11A1 GLY 21 H 0.03 0.14 0.05 -0.55 8.43 8.11 3a11A1 GLY 21 HA2 0.05 0.03 0.47 -0.51 4.01 4.04 3a11A1 GLY 21 HA3 0.04 0.22 0.90 -0.51 4.01 4.66 3a11A1 ALA 22 H 0.06 0.20 0.22 -0.55 8.40 8.34 3a11A1 ALA 22 HA 0.09 0.04 0.44 -0.75 4.34 4.16 3a11A1 ALA 22 HB3 0.14 0.03 0.18 -0.04 1.41 1.71 3a11A1 GLY 23 H 0.13 0.04 -0.19 -0.55 8.43 7.87 3a11A1 GLY 23 HA2 0.08 0.09 0.45 -0.51 4.01 4.12 3a11A1 GLY 23 HA3 0.11 0.08 0.28 -0.51 4.01 3.98 3a11A1 LYS 24 H 0.04 0.05 -0.12 -0.55 8.42 7.83 3a11A1 LYS 24 HA 0.01 0.06 0.31 -0.75 4.32 3.95 3a11A1 LYS 24 HB2 0.02 0.08 -0.12 -0.04 1.87 1.81 3a11A1 LYS 24 HB3 0.01 0.04 -0.05 -0.04 1.79 1.75 3a11A1 LYS 24 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 3a11A1 LYS 24 HG3 0.03 -0.16 0.11 -0.04 1.46 1.39 3a11A1 LYS 24 HD2 0.02 0.22 0.14 -0.04 1.69 2.02 3a11A1 LYS 24 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 3a11A1 LYS 24 HE2 0.03 -0.06 0.15 -0.04 2.99 3.07 3a11A1 LYS 24 HE3 0.02 0.02 0.08 -0.04 2.99 3.08 3a11A1 ILE 25 H 0.03 0.47 -0.25 -0.55 8.25 7.94 3a11A1 ILE 25 HA 0.01 0.11 0.29 -0.75 4.18 3.83 3a11A1 ILE 25 HB 0.01 0.10 0.02 -0.04 1.89 1.98 3a11A1 ILE 25 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.41 3a11A1 ILE 25 HG13 0.00 0.06 -0.63 -0.04 1.21 0.60 3a11A1 ILE 25 HG23 0.02 0.13 -0.07 -0.04 0.93 0.97 3a11A1 ILE 25 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.78 3a11A1 ALA 26 H 0.00 0.34 -0.28 -0.55 8.40 7.92 3a11A1 ALA 26 HA -0.04 0.03 0.33 -0.75 4.34 3.90 3a11A1 ALA 26 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 3a11A1 ARG 27 H 0.03 0.69 -0.05 -0.55 8.46 8.57 3a11A1 ARG 27 HA 0.21 0.00 0.39 -0.75 4.34 4.19 3a11A1 ARG 27 HB2 0.02 0.12 0.11 -0.04 1.90 2.10 3a11A1 ARG 27 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 3a11A1 ARG 27 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 3a11A1 ARG 27 HG3 -0.04 0.14 0.04 -0.04 1.67 1.78 3a11A1 ARG 27 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 3a11A1 ARG 27 HD3 -0.05 -0.03 -0.11 -0.04 3.22 2.99 3a11A1 SER 28 H 0.03 0.54 -0.27 -0.55 8.46 8.21 3a11A1 SER 28 HA 0.08 -0.01 0.41 -0.75 4.49 4.22 3a11A1 SER 28 HB2 0.02 0.09 0.11 -0.04 3.95 4.13 3a11A1 SER 28 HB3 0.04 -0.05 -0.04 -0.04 3.93 3.84 3a11A1 ALA 29 H -0.00 0.68 -0.13 -0.55 8.40 8.41 3a11A1 ALA 29 HA -0.03 0.01 0.41 -0.75 4.34 3.97 3a11A1 ALA 29 HB3 -0.08 0.02 0.08 -0.04 1.41 1.40 3a11A1 ALA 30 H -0.03 0.55 -0.18 -0.55 8.40 8.20 3a11A1 ALA 30 HA -0.06 0.02 0.39 -0.75 4.34 3.93 3a11A1 ALA 30 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 3a11A1 TYR 31 H 0.17 0.53 -0.19 -0.55 8.29 8.24 3a11A1 TYR 31 HA 0.02 0.01 0.38 -0.75 4.56 4.22 3a11A1 TYR 31 HB2 0.02 0.12 0.11 -0.04 3.06 3.27 3a11A1 TYR 31 HB3 0.00 0.12 0.14 -0.04 2.98 3.20 3a11A1 TYR 31 HD2 0.02 0.03 -0.05 -0.04 7.15 7.10 3a11A1 TYR 31 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 3a11A1 ALA 32 H 0.07 0.62 -0.21 -0.55 8.40 8.33 3a11A1 ALA 32 HA -0.10 -0.05 0.30 -0.75 4.34 3.74 3a11A1 ALA 32 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 3a11A1 LEU 33 H -0.05 0.48 -0.21 -0.55 8.37 8.05 3a11A1 LEU 33 HA -0.05 -0.03 0.36 -0.75 4.35 3.88 3a11A1 LEU 33 HB2 -0.01 0.17 0.06 -0.04 1.64 1.81 3a11A1 LEU 33 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 3a11A1 LEU 33 HG -0.08 0.23 0.05 -0.04 1.64 1.80 3a11A1 LEU 33 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3a11A1 LEU 33 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.63 3a11A1 GLN 34 H -0.07 0.42 -0.52 -0.55 8.47 7.74 3a11A1 GLN 34 HA -0.01 0.01 0.46 -0.75 4.36 4.08 3a11A1 GLN 34 HB2 -0.01 0.10 0.13 -0.04 2.15 2.33 3a11A1 GLN 34 HB3 -0.22 0.16 0.16 -0.04 2.02 2.09 3a11A1 GLN 34 HG2 -0.04 -0.08 0.01 -0.04 2.40 2.25 3a11A1 GLN 34 HG3 0.01 0.04 0.13 -0.04 2.39 2.52 3a11A1 GLN 34 HE21 0.10 -0.01 -0.03 -0.04 6.97 6.99 3a11A1 GLN 34 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 3a11A1 LEU 35 H -0.24 0.56 -0.02 -0.55 8.37 8.12 3a11A1 LEU 35 HA -0.13 0.06 0.48 -0.75 4.35 4.01 3a11A1 LEU 35 HB2 -0.17 0.08 0.11 -0.04 1.64 1.61 3a11A1 LEU 35 HB3 -0.13 -0.09 0.03 -0.04 1.64 1.41 3a11A1 LEU 35 HG -0.83 0.28 0.02 -0.04 1.64 1.07 3a11A1 LEU 35 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.58 3a11A1 LEU 35 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.48 3a11A1 GLN 36 H -0.06 0.54 -0.18 -0.55 8.47 8.22 3a11A1 GLN 36 HA 0.00 -0.07 0.39 -0.75 4.36 3.93 3a11A1 GLN 36 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.09 3a11A1 GLN 36 HB3 -0.03 0.18 0.10 -0.04 2.02 2.24 3a11A1 GLN 36 HG2 -0.07 0.08 -0.02 -0.04 2.40 2.35 3a11A1 GLN 36 HG3 -0.03 0.02 -0.23 -0.04 2.39 2.11 3a11A1 GLN 36 HE21 0.03 -0.01 0.04 -0.04 6.97 6.98 3a11A1 GLN 36 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 3a11A1 ALA 37 H 0.04 0.34 -0.40 -0.55 8.40 7.84 3a11A1 ALA 37 HA 0.45 0.02 0.55 -0.75 4.34 4.60 3a11A1 ALA 37 HB3 0.18 0.04 0.17 -0.04 1.41 1.76 3a11A1 GLU 38 H 0.02 0.62 0.06 -0.55 8.60 8.77 3a11A1 GLU 38 HA 0.02 0.03 0.44 -0.75 4.29 4.02 3a11A1 GLU 38 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 3a11A1 GLU 38 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.98 3a11A1 GLU 38 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 3a11A1 GLU 38 HG3 -0.02 0.37 0.11 -0.04 2.34 2.75 3a11A1 LYS 39 H 0.04 0.34 -0.41 -0.55 8.42 7.83 3a11A1 LYS 39 HA 0.02 0.25 0.98 -0.75 4.32 4.81 3a11A1 LYS 39 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 3a11A1 LYS 39 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 3a11A1 LYS 39 HG2 0.00 0.10 -0.24 -0.04 1.46 1.28 3a11A1 LYS 39 HG3 -0.02 0.02 -0.12 -0.04 1.46 1.30 3a11A1 LYS 39 HD2 -0.02 -0.12 0.00 -0.04 1.69 1.52 3a11A1 LYS 39 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 3a11A1 LYS 39 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 3a11A1 LYS 39 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3a11A1 SER 40 H 0.11 0.28 -0.16 -0.55 8.46 8.15 3a11A1 SER 40 HA 0.09 -0.03 0.55 -0.75 4.49 4.34 3a11A1 SER 40 HB2 0.27 0.28 0.24 -0.04 3.95 4.71 3a11A1 SER 40 HB3 0.35 0.05 0.20 -0.04 3.93 4.49 3a11A1 LYS 41 H 0.06 0.11 0.15 -0.55 8.42 8.19 3a11A1 LYS 41 HA 0.02 0.26 0.76 -0.75 4.32 4.61 3a11A1 LYS 41 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 3a11A1 LYS 41 HB3 0.02 -0.02 0.18 -0.04 1.79 1.93 3a11A1 LYS 41 HG2 0.02 0.04 -0.03 -0.04 1.46 1.44 3a11A1 LYS 41 HG3 0.02 0.11 -0.05 -0.04 1.46 1.50 3a11A1 LYS 41 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 3a11A1 LYS 41 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 3a11A1 LYS 41 HE2 0.01 0.03 0.01 -0.04 2.99 3.01 3a11A1 LYS 41 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 3a11A1 ALA 42 H 0.11 0.06 -0.40 -0.55 8.40 7.63 3a11A1 ALA 42 HA 0.08 0.01 0.40 -0.75 4.34 4.08 3a11A1 ALA 42 HB3 0.22 0.01 -0.01 -0.04 1.41 1.58 3a11A1 THR 43 H 0.05 -0.01 0.22 -0.55 8.28 8.00 3a11A1 THR 43 HA 0.01 0.26 0.85 -0.75 4.39 4.75 3a11A1 THR 43 HB 0.01 0.01 0.11 -0.04 4.32 4.42 3a11A1 THR 43 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 3a11A1 ASN 44 H 0.07 -0.01 0.15 -0.55 8.53 8.19 3a11A1 ASN 44 HA 0.05 0.25 0.92 -0.75 4.76 5.23 3a11A1 ASN 44 HB2 0.05 0.14 0.01 -0.04 2.88 3.05 3a11A1 ASN 44 HB3 0.08 -0.06 0.10 -0.04 2.79 2.87 3a11A1 ASN 44 HD21 0.06 0.06 0.05 -0.04 7.03 7.16 3a11A1 ASN 44 HD22 0.05 0.09 0.04 -0.04 7.74 7.88 3a11A1 VAL 45 H 0.09 0.24 0.19 -0.55 8.24 8.21 3a11A1 VAL 45 HA 0.19 0.13 0.49 -0.75 4.13 4.18 3a11A1 VAL 45 HB 0.15 0.02 0.15 -0.04 2.12 2.41 3a11A1 VAL 45 HG13 0.18 0.15 -0.16 -0.04 0.97 1.10 3a11A1 VAL 45 HG23 0.04 -0.03 0.16 -0.04 0.95 1.09 3a11A1 ASP 46 H 0.19 0.15 0.06 -0.55 8.40 8.25 3a11A1 ASP 46 HA 0.30 0.15 0.38 -0.75 4.63 4.71 3a11A1 ASP 46 HB2 0.14 -0.01 -0.01 -0.04 2.71 2.79 3a11A1 ASP 46 HB3 0.19 0.10 0.07 -0.04 2.70 3.02 3a11A1 GLU 47 H 0.15 -0.06 -0.72 -0.55 8.60 7.44 3a11A1 GLU 47 HA 0.08 0.16 0.52 -0.75 4.29 4.30 3a11A1 GLU 47 HB2 0.08 0.02 0.05 -0.04 2.09 2.19 3a11A1 GLU 47 HB3 0.12 -0.04 0.10 -0.04 1.99 2.12 3a11A1 GLU 47 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 3a11A1 GLU 47 HG3 0.10 0.01 -0.08 -0.04 2.34 2.33 3a11A1 PHE 48 H 0.30 0.32 -0.23 -0.55 8.34 8.18 3a11A1 PHE 48 HA 0.08 0.03 0.54 -0.75 4.62 4.52 3a11A1 PHE 48 HB2 0.08 0.02 0.13 -0.04 3.15 3.34 3a11A1 PHE 48 HB3 0.13 0.13 0.26 -0.04 3.06 3.53 3a11A1 PHE 48 HD2 0.09 -0.05 -0.00 -0.04 7.28 7.27 3a11A1 PHE 48 HE2 0.07 0.05 -0.11 -0.04 7.38 7.35 3a11A1 PHE 48 HZ 0.06 -0.01 0.07 -0.04 7.32 7.41 3a11A1 TRP 49 H 0.34 0.56 0.01 -0.55 7.97 8.33 3a11A1 TRP 49 HA -0.28 0.04 0.36 -0.75 4.62 3.99 3a11A1 TRP 49 HB2 -0.27 0.02 0.07 -0.04 3.23 3.02 3a11A1 TRP 49 HB3 -0.32 0.09 0.04 -0.04 3.23 3.00 3a11A1 TRP 49 HD1 -1.21 -0.01 -0.04 -0.04 7.22 5.93 3a11A1 TRP 49 HE1 -0.29 0.09 -0.01 -0.04 10.20 9.95 3a11A1 TRP 49 HE3 -0.24 -0.05 0.07 -0.04 7.59 7.33 3a11A1 TRP 49 HZ2 -0.04 0.12 0.06 -0.04 7.44 7.54 3a11A1 TRP 49 HZ3 -0.08 -0.03 -0.05 -0.04 7.13 6.93 3a11A1 TRP 49 HH2 0.01 0.06 0.00 -0.04 7.19 7.22 3a11A1 LYS 50 H 0.02 0.23 -0.56 -0.55 8.42 7.56 3a11A1 LYS 50 HA -0.31 0.07 0.47 -0.75 4.32 3.79 3a11A1 LYS 50 HB2 -0.07 0.07 0.10 -0.04 1.87 1.93 3a11A1 LYS 50 HB3 -0.03 0.13 0.07 -0.04 1.79 1.93 3a11A1 LYS 50 HG2 -0.08 -0.01 -0.13 -0.04 1.46 1.20 3a11A1 LYS 50 HG3 -0.11 -0.02 0.05 -0.04 1.46 1.33 3a11A1 LYS 50 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 3a11A1 LYS 50 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 3a11A1 LYS 50 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 3a11A1 LYS 50 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 3a11A1 GLU 51 H -0.08 0.32 -0.26 -0.55 8.60 8.03 3a11A1 GLU 51 HA -0.08 0.09 0.49 -0.75 4.29 4.03 3a11A1 GLU 51 HB2 -0.09 0.15 0.19 -0.04 2.09 2.30 3a11A1 GLU 51 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.92 3a11A1 GLU 51 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 3a11A1 GLU 51 HG3 0.05 0.23 0.15 -0.04 2.34 2.73 3a11A1 MET 52 H -0.27 0.36 -0.31 -0.55 8.47 7.70 3a11A1 MET 52 HA -0.17 0.04 0.54 -0.75 4.52 4.18 3a11A1 MET 52 HB2 -0.10 0.15 0.13 -0.04 2.15 2.29 3a11A1 MET 52 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 3a11A1 MET 52 HG2 -0.76 0.12 -0.03 -0.04 2.63 1.91 3a11A1 MET 52 HG3 -0.13 -0.00 -0.05 -0.04 2.56 2.34 3a11A1 MET 52 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 3a11A1 LYS 53 H -0.49 0.48 -0.04 -0.55 8.42 7.82 3a11A1 LYS 53 HA -0.23 -0.01 0.41 -0.75 4.32 3.74 3a11A1 LYS 53 HB2 -0.39 0.03 0.17 -0.04 1.87 1.64 3a11A1 LYS 53 HB3 -0.24 0.12 0.02 -0.04 1.79 1.66 3a11A1 LYS 53 HG2 -0.77 -0.02 0.07 -0.04 1.46 0.70 3a11A1 LYS 53 HG3 -1.52 0.17 0.12 -0.04 1.46 0.19 3a11A1 LYS 53 HD2 -0.69 -0.07 -0.10 -0.04 1.69 0.79 3a11A1 LYS 53 HD3 -0.42 -0.05 -0.21 -0.04 1.68 0.95 3a11A1 LYS 53 HE2 -0.62 0.18 -0.06 -0.04 2.99 2.44 3a11A1 LYS 53 HE3 -2.40 -0.06 -0.06 -0.04 2.99 0.43 3a11A1 GLN 54 H -0.17 0.49 -0.20 -0.55 8.47 8.04 3a11A1 GLN 54 HA -0.07 0.02 0.44 -0.75 4.36 3.99 3a11A1 GLN 54 HB2 -0.09 0.05 0.12 -0.04 2.15 2.19 3a11A1 GLN 54 HB3 -0.09 0.08 0.08 -0.04 2.02 2.05 3a11A1 GLN 54 HG2 -0.05 0.02 -0.10 -0.04 2.40 2.22 3a11A1 GLN 54 HG3 -0.05 -0.06 0.05 -0.04 2.39 2.29 3a11A1 GLN 54 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.87 3a11A1 GLN 54 HE22 -0.03 0.10 -0.01 -0.04 7.69 7.71 3a11A1 ALA 55 H -0.13 0.33 -0.41 -0.55 8.40 7.64 3a11A1 ALA 55 HA -0.09 -0.02 0.37 -0.75 4.34 3.83 3a11A1 ALA 55 HB3 -0.11 0.06 0.17 -0.04 1.41 1.50 3a11A1 ALA 56 H -0.20 0.66 -0.12 -0.55 8.40 8.19 3a11A1 ALA 56 HA -0.34 -0.01 0.46 -0.75 4.34 3.69 3a11A1 ALA 56 HB3 -0.53 0.02 0.06 -0.04 1.41 0.92 3a11A1 LYS 57 H -0.27 0.75 0.01 -0.55 8.42 8.36 3a11A1 LYS 57 HA -0.19 -0.04 0.35 -0.75 4.32 3.69 3a11A1 LYS 57 HB2 0.07 0.17 0.15 -0.04 1.87 2.22 3a11A1 LYS 57 HB3 -0.03 0.08 0.10 -0.04 1.79 1.90 3a11A1 LYS 57 HG2 0.11 -0.03 -0.04 -0.04 1.46 1.45 3a11A1 LYS 57 HG3 0.27 -0.04 0.03 -0.04 1.46 1.68 3a11A1 LYS 57 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.68 3a11A1 LYS 57 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 3a11A1 LYS 57 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.98 3a11A1 LYS 57 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 3a11A1 ILE 58 H -0.13 0.49 -0.49 -0.55 8.25 7.57 3a11A1 ILE 58 HA -0.05 0.03 0.40 -0.75 4.18 3.81 3a11A1 ILE 58 HB -0.08 0.19 0.09 -0.04 1.89 2.05 3a11A1 ILE 58 HG12 -0.04 -0.08 -0.01 -0.04 1.49 1.32 3a11A1 ILE 58 HG13 -0.06 0.31 0.08 -0.04 1.21 1.50 3a11A1 ILE 58 HG23 -0.05 -0.04 -0.14 -0.04 0.93 0.67 3a11A1 ILE 58 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 3a11A1 LEU 59 H -0.16 0.37 -0.07 -0.55 8.37 7.96 3a11A1 LEU 59 HA -0.07 0.02 0.51 -0.75 4.35 4.06 3a11A1 LEU 59 HB2 -0.20 0.06 0.12 -0.04 1.64 1.58 3a11A1 LEU 59 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 3a11A1 LEU 59 HG -0.12 0.27 0.12 -0.04 1.64 1.87 3a11A1 LEU 59 HD13 -0.13 -0.05 -0.01 -0.04 0.93 0.71 3a11A1 LEU 59 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.76 3a11A1 PHE 60 H -0.14 0.73 -0.09 -0.55 8.34 8.28 3a11A1 PHE 60 HA -0.15 -0.02 0.30 -0.75 4.62 3.99 3a11A1 PHE 60 HB2 -0.70 -0.03 0.01 -0.04 3.15 2.38 3a11A1 PHE 60 HB3 -0.21 0.14 0.09 -0.04 3.06 3.03 3a11A1 PHE 60 HD2 0.20 -0.00 -0.02 -0.04 7.28 7.43 3a11A1 PHE 60 HE2 0.24 0.02 -0.00 -0.04 7.38 7.60 3a11A1 PHE 60 HZ 0.20 -0.01 -0.01 -0.04 7.32 7.45 3a11A1 GLU 61 H -0.04 0.45 -0.29 -0.55 8.60 8.18 3a11A1 GLU 61 HA -0.28 0.02 0.41 -0.75 4.29 3.69 3a11A1 GLU 61 HB2 -0.05 0.12 0.09 -0.04 2.09 2.21 3a11A1 GLU 61 HB3 -0.07 -0.06 0.09 -0.04 1.99 1.91 3a11A1 GLU 61 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.20 3a11A1 GLU 61 HG3 0.05 0.11 0.07 -0.04 2.34 2.53 3a11A1 THR 62 H -0.08 0.36 -0.63 -0.55 8.28 7.38 3a11A1 THR 62 HA -0.06 0.04 0.52 -0.75 4.39 4.14 3a11A1 THR 62 HB -0.04 -0.10 0.06 -0.04 4.32 4.20 3a11A1 THR 62 HG23 -0.04 0.02 0.12 -0.04 1.22 1.27 3a11A1 ARG 63 H -0.09 0.28 -0.24 -0.55 8.46 7.86 3a11A1 ARG 63 HA -0.06 0.14 0.60 -0.75 4.34 4.27 3a11A1 ARG 63 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.86 3a11A1 ARG 63 HB3 -0.02 -0.22 0.15 -0.04 1.80 1.68 3a11A1 ARG 63 HG2 -0.02 0.06 0.14 -0.04 1.67 1.81 3a11A1 ARG 63 HG3 -0.03 0.00 -0.58 -0.04 1.67 1.03 3a11A1 ARG 63 HD2 -0.01 0.31 0.12 -0.04 3.22 3.60 3a11A1 ARG 63 HD3 -0.01 -0.10 -0.02 -0.04 3.22 3.05 3a11A1 PRO 64 HA -0.17 0.12 0.45 -0.51 4.44 4.32 3a11A1 PRO 64 HB2 -0.08 -0.05 0.05 -0.04 2.28 2.15 3a11A1 PRO 64 HB3 -0.21 0.01 0.07 -0.04 2.02 1.86 3a11A1 PRO 64 HG2 -0.18 0.01 0.05 -0.04 2.03 1.87 3a11A1 PRO 64 HG3 -0.46 0.13 0.07 -0.04 2.03 1.73 3a11A1 PRO 64 HD2 -0.10 0.03 0.09 -0.04 3.68 3.66 3a11A1 PRO 64 HD3 -0.15 0.26 -0.21 -0.04 3.65 3.50 3a11A1 THR 65 H -0.03 0.07 -0.24 -0.55 8.28 7.54 3a11A1 THR 65 HA 0.03 0.01 0.29 -0.75 4.39 3.97 3a11A1 THR 65 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 3a11A1 THR 65 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 3a11A1 ALA 66 H -0.00 0.24 -0.30 -0.55 8.40 7.79 3a11A1 ALA 66 HA -0.02 -0.10 0.44 -0.75 4.34 3.92 3a11A1 ALA 66 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3a11A1 VAL 67 H -0.07 -0.04 0.27 -0.55 8.24 7.85 3a11A1 VAL 67 HA -0.22 0.33 0.92 -0.75 4.13 4.40 3a11A1 VAL 67 HB -0.15 -0.06 0.21 -0.04 2.12 2.07 3a11A1 VAL 67 HG13 -0.53 0.05 -0.19 -0.04 0.97 0.27 3a11A1 VAL 67 HG23 -0.38 0.00 0.04 -0.04 0.95 0.57 3a11A1 SER 68 H 0.02 -0.05 0.21 -0.55 8.46 8.09 3a11A1 SER 68 HA 0.15 0.43 0.54 -0.75 4.49 4.85 3a11A1 SER 68 HB2 0.18 -0.01 0.13 -0.04 3.95 4.21 3a11A1 SER 68 HB3 0.27 -0.08 0.16 -0.04 3.93 4.23 3a11A1 LEU 69 H 0.03 0.03 -0.34 -0.55 8.37 7.53 3a11A1 LEU 69 HA -0.02 -0.00 0.27 -0.75 4.35 3.85 3a11A1 LEU 69 HB2 0.01 -0.07 -0.00 -0.04 1.64 1.53 3a11A1 LEU 69 HB3 0.06 0.21 -0.02 -0.04 1.64 1.85 3a11A1 LEU 69 HG 0.05 -0.02 -0.35 -0.04 1.64 1.28 3a11A1 LEU 69 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.71 3a11A1 LEU 69 HD23 0.01 0.14 -0.08 -0.04 0.89 0.92 3a11A1 PRO 70 HA 0.11 -0.03 0.37 -0.51 4.44 4.38 3a11A1 PRO 70 HB2 0.28 0.00 0.01 -0.04 2.28 2.53 3a11A1 PRO 70 HB3 0.53 0.02 0.11 -0.04 2.02 2.64 3a11A1 PRO 70 HG2 0.16 0.18 0.05 -0.04 2.03 2.37 3a11A1 PRO 70 HG3 0.33 0.15 0.12 -0.04 2.03 2.59 3a11A1 PRO 70 HD2 0.08 -0.11 -0.40 -0.04 3.68 3.21 3a11A1 PRO 70 HD3 0.20 0.20 0.05 -0.04 3.65 4.07 3a11A1 ASN 71 H 0.01 0.33 -0.64 -0.55 8.53 7.68 3a11A1 ASN 71 HA -0.17 0.06 0.57 -0.75 4.76 4.46 3a11A1 ASN 71 HB2 -0.06 0.15 0.24 -0.04 2.88 3.17 3a11A1 ASN 71 HB3 -0.57 -0.13 0.03 -0.04 2.79 2.08 3a11A1 ASN 71 HD21 -0.11 0.14 -0.28 -0.04 7.03 6.73 3a11A1 ASN 71 HD22 -0.05 0.47 -0.10 -0.04 7.74 8.01 3a11A1 ALA 72 H -0.08 0.66 0.15 -0.55 8.40 8.58 3a11A1 ALA 72 HA -0.91 -0.01 0.43 -0.75 4.34 3.10 3a11A1 ALA 72 HB3 -0.39 -0.01 0.14 -0.04 1.41 1.11 3a11A1 LEU 73 H -0.07 0.46 -0.19 -0.55 8.37 8.02 3a11A1 LEU 73 HA -0.06 0.00 0.36 -0.75 4.35 3.90 3a11A1 LEU 73 HB2 -0.18 0.12 0.09 -0.04 1.64 1.62 3a11A1 LEU 73 HB3 -0.47 -0.06 -0.06 -0.04 1.64 1.02 3a11A1 LEU 73 HG -0.70 0.00 -0.04 -0.04 1.64 0.86 3a11A1 LEU 73 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.58 3a11A1 LEU 73 HD23 -0.15 0.02 -0.21 -0.04 0.89 0.51 3a11A1 ARG 74 H 0.26 0.67 -0.10 -0.55 8.46 8.74 3a11A1 ARG 74 HA 0.42 -0.08 0.39 -0.75 4.34 4.32 3a11A1 ARG 74 HB2 0.31 0.03 0.29 -0.04 1.90 2.49 3a11A1 ARG 74 HB3 0.35 0.20 0.11 -0.04 1.80 2.42 3a11A1 ARG 74 HG2 0.18 -0.14 0.09 -0.04 1.67 1.76 3a11A1 ARG 74 HG3 0.29 0.34 0.13 -0.04 1.67 2.39 3a11A1 ARG 74 HD2 0.13 -0.03 0.02 -0.04 3.22 3.30 3a11A1 ARG 74 HD3 0.26 0.11 0.04 -0.04 3.22 3.58 3a11A1 TYR 75 H 0.49 0.71 -0.08 -0.55 8.29 8.85 3a11A1 TYR 75 HA 0.27 0.12 0.42 -0.75 4.56 4.62 3a11A1 TYR 75 HB2 0.48 0.04 0.14 -0.04 3.06 3.68 3a11A1 TYR 75 HB3 0.03 0.04 0.17 -0.04 2.98 3.18 3a11A1 TYR 75 HD2 0.03 0.04 -0.11 -0.04 7.15 7.07 3a11A1 TYR 75 HE2 0.09 0.02 0.04 -0.04 6.85 6.95 3a11A1 VAL 76 H 0.23 0.48 -0.13 -0.55 8.24 8.27 3a11A1 VAL 76 HA 0.16 0.03 0.44 -0.75 4.13 4.01 3a11A1 VAL 76 HB 0.09 0.06 0.14 -0.04 2.12 2.36 3a11A1 VAL 76 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 3a11A1 VAL 76 HG23 0.11 0.02 -0.03 -0.04 0.95 1.00 3a11A1 MET 77 H 0.23 0.88 0.05 -0.55 8.47 9.08 3a11A1 MET 77 HA 0.31 -0.04 0.45 -0.75 4.52 4.49 3a11A1 MET 77 HB2 0.43 0.18 0.05 -0.04 2.15 2.77 3a11A1 MET 77 HB3 0.40 -0.06 -0.15 -0.04 2.03 2.17 3a11A1 MET 77 HG2 0.16 0.04 0.03 -0.04 2.63 2.82 3a11A1 MET 77 HG3 0.32 -0.07 -0.08 -0.04 2.56 2.68 3a11A1 MET 77 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.92 3a11A1 HIS 78 H 0.30 0.97 -0.04 -0.55 8.41 9.09 3a11A1 HIS 78 HA 0.12 -0.01 0.43 -0.75 4.63 4.42 3a11A1 HIS 78 HB2 0.13 0.06 -0.00 -0.04 3.26 3.42 3a11A1 HIS 78 HB3 0.06 0.14 0.01 -0.04 3.20 3.36 3a11A1 HIS 78 HD2 -0.03 0.05 -0.19 -0.04 6.97 6.76 3a11A1 HIS 78 HE1 0.09 -0.02 0.02 -0.04 7.75 7.80 3a11A1 ARG 79 H 0.06 0.43 -0.27 -0.55 8.46 8.13 3a11A1 ARG 79 HA -0.17 0.03 0.46 -0.75 4.34 3.91 3a11A1 ARG 79 HB2 -0.03 0.15 0.17 -0.04 1.90 2.15 3a11A1 ARG 79 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.68 3a11A1 ARG 79 HG2 -0.07 -0.07 0.04 -0.04 1.67 1.53 3a11A1 ARG 79 HG3 -0.09 0.09 0.06 -0.04 1.67 1.70 3a11A1 ARG 79 HD2 -0.41 0.06 0.05 -0.04 3.22 2.88 3a11A1 ARG 79 HD3 -0.10 -0.09 0.05 -0.04 3.22 3.03 3a11A1 GLY 80 H 0.06 0.39 -0.22 -0.55 8.43 8.11 3a11A1 GLY 80 HA2 -0.10 -0.01 0.44 -0.51 4.01 3.83 3a11A1 GLY 80 HA3 -0.02 0.02 0.29 -0.51 4.01 3.80 3a11A1 LYS 81 H 0.09 0.91 0.01 -0.55 8.42 8.88 3a11A1 LYS 81 HA -0.33 -0.06 0.37 -0.75 4.32 3.55 3a11A1 LYS 81 HB2 0.41 0.15 0.18 -0.04 1.87 2.57 3a11A1 LYS 81 HB3 0.06 0.07 0.15 -0.04 1.79 2.03 3a11A1 LYS 81 HG2 0.63 -0.04 0.08 -0.04 1.46 2.10 3a11A1 LYS 81 HG3 0.24 0.04 0.08 -0.04 1.46 1.78 3a11A1 LYS 81 HD2 0.03 0.03 -0.15 -0.04 1.69 1.56 3a11A1 LYS 81 HD3 0.11 -0.10 -0.14 -0.04 1.68 1.51 3a11A1 LYS 81 HE2 0.17 0.01 -0.00 -0.04 2.99 3.13 3a11A1 LYS 81 HE3 0.04 0.03 -0.02 -0.04 2.99 2.99 3a11A1 ILE 82 H -0.20 0.64 -0.18 -0.55 8.25 7.96 3a11A1 ILE 82 HA -0.12 -0.00 0.34 -0.75 4.18 3.64 3a11A1 ILE 82 HB -0.22 0.09 0.15 -0.04 1.89 1.87 3a11A1 ILE 82 HG12 -0.16 -0.07 0.03 -0.04 1.49 1.25 3a11A1 ILE 82 HG13 -0.55 0.16 0.08 -0.04 1.21 0.86 3a11A1 ILE 82 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.59 3a11A1 ILE 82 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.61 3a11A1 ALA 83 H -0.15 0.48 -0.18 -0.55 8.40 8.00 3a11A1 ALA 83 HA -0.10 -0.01 0.32 -0.75 4.34 3.80 3a11A1 ALA 83 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 3a11A1 TYR 84 H -0.27 0.73 -0.06 -0.55 8.29 8.14 3a11A1 TYR 84 HA -0.29 -0.11 0.38 -0.75 4.56 3.79 3a11A1 TYR 84 HB2 -1.13 -0.05 0.08 -0.04 3.06 1.92 3a11A1 TYR 84 HB3 -0.81 0.24 0.17 -0.04 2.98 2.54 3a11A1 TYR 84 HD2 -0.21 0.04 -0.05 -0.04 7.15 6.89 3a11A1 TYR 84 HE2 0.09 -0.07 -0.07 -0.04 6.85 6.75 3a11A1 SER 85 H -0.12 0.64 -0.14 -0.55 8.46 8.29 3a11A1 SER 85 HA -0.33 -0.04 0.44 -0.75 4.49 3.80 3a11A1 SER 85 HB2 -0.08 0.16 0.10 -0.04 3.95 4.08 3a11A1 SER 85 HB3 -0.07 -0.09 0.14 -0.04 3.93 3.86 3a11A1 SER 86 H -0.19 0.64 -0.44 -0.55 8.46 7.92 3a11A1 SER 86 HA -0.11 0.11 0.77 -0.75 4.49 4.50 3a11A1 SER 86 HB2 -0.11 0.15 0.10 -0.04 3.95 4.05 3a11A1 SER 86 HB3 -0.08 -0.09 0.13 -0.04 3.93 3.84 3a11A1 GLY 87 H -0.29 0.43 -0.19 -0.55 8.43 7.83 3a11A1 GLY 87 HA2 -0.21 -0.01 0.32 -0.51 4.01 3.59 3a11A1 GLY 87 HA3 -0.13 0.04 0.53 -0.51 4.01 3.95 3a11A1 ALA 88 H -0.21 0.28 0.10 -0.55 8.40 8.03 3a11A1 ALA 88 HA -0.07 0.11 0.68 -0.75 4.34 4.30 3a11A1 ALA 88 HB3 -0.07 -0.00 -0.13 -0.04 1.41 1.16 3a11A1 ASP 89 H -0.04 0.12 0.15 -0.55 8.40 8.08 3a11A1 ASP 89 HA -0.01 0.16 0.50 -0.75 4.63 4.53 3a11A1 ASP 89 HB2 -0.04 -0.03 0.15 -0.04 2.71 2.75 3a11A1 ASP 89 HB3 -0.03 -0.12 0.17 -0.04 2.70 2.68 3a11A1 LEU 90 H -0.00 0.19 0.16 -0.55 8.37 8.17 3a11A1 LEU 90 HA 0.01 0.09 0.37 -0.75 4.35 4.07 3a11A1 LEU 90 HB2 -0.00 -0.08 -0.13 -0.04 1.64 1.38 3a11A1 LEU 90 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.61 3a11A1 LEU 90 HG -0.23 0.04 -0.32 -0.04 1.64 1.08 3a11A1 LEU 90 HD13 -0.32 0.02 -0.12 -0.04 0.93 0.48 3a11A1 LEU 90 HD23 -0.06 0.06 -0.32 -0.04 0.89 0.53 3a11A1 GLU 91 H -0.05 0.06 -0.16 -0.55 8.60 7.90 3a11A1 GLU 91 HA -0.09 0.19 0.55 -0.75 4.29 4.18 3a11A1 GLU 91 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.02 3a11A1 GLU 91 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 3a11A1 GLU 91 HG2 -0.07 -0.08 -0.03 -0.04 2.34 2.12 3a11A1 GLU 91 HG3 -0.04 0.06 0.01 -0.04 2.34 2.32 3a11A1 GLN 92 H -0.03 0.03 -0.24 -0.55 8.47 7.69 3a11A1 GLN 92 HA -0.03 0.12 0.45 -0.75 4.36 4.15 3a11A1 GLN 92 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.13 3a11A1 GLN 92 HB3 -0.04 0.10 0.00 -0.04 2.02 2.04 3a11A1 GLN 92 HG2 -0.10 0.08 0.04 -0.04 2.40 2.37 3a11A1 GLN 92 HG3 -0.06 -0.10 0.05 -0.04 2.39 2.24 3a11A1 GLN 92 HE21 -0.07 0.08 0.03 -0.04 6.97 6.98 3a11A1 GLN 92 HE22 -0.09 0.01 0.02 -0.04 7.69 7.59 3a11A1 LEU 93 H 0.04 0.49 -0.27 -0.55 8.37 8.08 3a11A1 LEU 93 HA 0.07 0.08 0.43 -0.75 4.35 4.17 3a11A1 LEU 93 HB2 0.06 0.04 -0.05 -0.04 1.64 1.65 3a11A1 LEU 93 HB3 0.23 0.07 0.03 -0.04 1.64 1.93 3a11A1 LEU 93 HG 0.29 -0.02 -0.21 -0.04 1.64 1.66 3a11A1 LEU 93 HD13 -0.21 -0.03 0.06 -0.04 0.93 0.71 3a11A1 LEU 93 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.85 3a11A1 ARG 94 H 0.02 0.38 -0.15 -0.55 8.46 8.15 3a11A1 ARG 94 HA 0.37 0.02 0.42 -0.75 4.34 4.39 3a11A1 ARG 94 HB2 -0.51 0.08 0.17 -0.04 1.90 1.60 3a11A1 ARG 94 HB3 -0.06 0.02 0.17 -0.04 1.80 1.88 3a11A1 ARG 94 HG2 0.04 -0.10 -0.23 -0.04 1.67 1.35 3a11A1 ARG 94 HG3 0.00 0.12 0.05 -0.04 1.67 1.80 3a11A1 ARG 94 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.05 3a11A1 ARG 94 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.11 3a11A1 PHE 95 H 0.20 0.44 -0.31 -0.55 8.34 8.12 3a11A1 PHE 95 HA 0.03 0.00 0.38 -0.75 4.62 4.28 3a11A1 PHE 95 HB2 -0.01 0.05 0.13 -0.04 3.15 3.28 3a11A1 PHE 95 HB3 0.00 0.13 0.17 -0.04 3.06 3.32 3a11A1 PHE 95 HD2 0.01 0.03 -0.17 -0.04 7.28 7.11 3a11A1 PHE 95 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 3a11A1 PHE 95 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3a11A1 VAL 96 H 0.25 0.54 -0.09 -0.55 8.24 8.39 3a11A1 VAL 96 HA 0.19 -0.00 0.36 -0.75 4.13 3.93 3a11A1 VAL 96 HB 0.09 0.03 0.20 -0.04 2.12 2.40 3a11A1 VAL 96 HG13 0.02 0.01 -0.22 -0.04 0.97 0.75 3a11A1 VAL 96 HG23 0.10 0.01 0.06 -0.04 0.95 1.08 3a11A1 ILE 97 H 0.13 0.56 -0.28 -0.55 8.25 8.11 3a11A1 ILE 97 HA 0.09 0.06 0.45 -0.75 4.18 4.02 3a11A1 ILE 97 HB 0.18 0.11 0.21 -0.04 1.89 2.35 3a11A1 ILE 97 HG12 0.13 -0.02 0.00 -0.04 1.49 1.56 3a11A1 ILE 97 HG13 0.13 0.14 0.06 -0.04 1.21 1.50 3a11A1 ILE 97 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.77 3a11A1 ILE 97 HD13 0.17 -0.03 -0.06 -0.04 0.88 0.92 3a11A1 ILE 98 H 0.06 0.66 0.12 -0.55 8.25 8.53 3a11A1 ILE 98 HA 0.02 -0.04 0.41 -0.75 4.18 3.81 3a11A1 ILE 98 HB -0.12 0.08 0.14 -0.04 1.89 1.95 3a11A1 ILE 98 HG12 0.02 -0.01 0.12 -0.04 1.49 1.57 3a11A1 ILE 98 HG13 0.06 0.17 0.16 -0.04 1.21 1.56 3a11A1 ILE 98 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.73 3a11A1 ILE 98 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3a11A1 ASN 99 H -0.14 0.66 -0.33 -0.55 8.53 8.17 3a11A1 ASN 99 HA -0.12 -0.04 0.38 -0.75 4.76 4.22 3a11A1 ASN 99 HB2 -0.43 0.30 0.12 -0.04 2.88 2.83 3a11A1 ASN 99 HB3 -0.04 0.09 0.09 -0.04 2.79 2.89 3a11A1 ASN 99 HD21 -0.12 -0.03 -0.02 -0.04 7.03 6.82 3a11A1 ASN 99 HD22 -0.90 0.02 -0.01 -0.04 7.74 6.80 3a11A1 ALA 100 H 0.05 0.61 -0.00 -0.55 8.40 8.51 3a11A1 ALA 100 HA 0.21 -0.02 0.45 -0.75 4.34 4.23 3a11A1 ALA 100 HB3 0.12 0.03 0.16 -0.04 1.41 1.68 3a11A1 ALA 101 H 0.11 0.71 -0.14 -0.55 8.40 8.53 3a11A1 ALA 101 HA 0.17 -0.02 0.44 -0.75 4.34 4.17 3a11A1 ALA 101 HB3 0.08 0.05 0.05 -0.04 1.41 1.54 3a11A1 LYS 102 H 0.08 0.63 -0.05 -0.55 8.42 8.53 3a11A1 LYS 102 HA 0.12 -0.01 0.45 -0.75 4.32 4.12 3a11A1 LYS 102 HB2 0.03 0.16 0.15 -0.04 1.87 2.17 3a11A1 LYS 102 HB3 0.04 -0.06 0.03 -0.04 1.79 1.75 3a11A1 LYS 102 HG2 0.08 -0.07 0.03 -0.04 1.46 1.46 3a11A1 LYS 102 HG3 0.04 0.13 0.08 -0.04 1.46 1.68 3a11A1 LYS 102 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 3a11A1 LYS 102 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3a11A1 LYS 102 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 3a11A1 LYS 102 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3a11A1 GLU 103 H 0.14 0.53 -0.23 -0.55 8.60 8.49 3a11A1 GLU 103 HA 0.12 -0.00 0.46 -0.75 4.29 4.11 3a11A1 GLU 103 HB2 0.13 0.06 0.11 -0.04 2.09 2.35 3a11A1 GLU 103 HB3 0.26 0.16 0.19 -0.04 1.99 2.56 3a11A1 GLU 103 HG2 0.19 -0.04 -0.15 -0.04 2.34 2.30 3a11A1 GLU 103 HG3 0.13 -0.06 0.04 -0.04 2.34 2.42 3a11A1 PHE 104 H 0.26 0.59 -0.13 -0.55 8.34 8.52 3a11A1 PHE 104 HA -0.29 0.01 0.45 -0.75 4.62 4.04 3a11A1 PHE 104 HB2 -0.45 0.08 0.12 -0.04 3.15 2.85 3a11A1 PHE 104 HB3 -0.04 0.12 0.20 -0.04 3.06 3.30 3a11A1 PHE 104 HD2 -0.49 0.07 -0.15 -0.04 7.28 6.67 3a11A1 PHE 104 HE2 -0.03 -0.05 -0.25 -0.04 7.38 7.01 3a11A1 PHE 104 HZ -0.58 -0.05 -0.04 -0.04 7.32 6.60 3a11A1 ILE 105 H 0.22 0.62 -0.10 -0.55 8.25 8.44 3a11A1 ILE 105 HA 0.07 -0.06 0.39 -0.75 4.18 3.82 3a11A1 ILE 105 HB 0.13 0.12 0.19 -0.04 1.89 2.29 3a11A1 ILE 105 HG12 0.18 -0.08 0.10 -0.04 1.49 1.66 3a11A1 ILE 105 HG13 0.25 0.17 0.12 -0.04 1.21 1.71 3a11A1 ILE 105 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 3a11A1 ILE 105 HD13 0.21 -0.04 -0.14 -0.04 0.88 0.87 3a11A1 HIS 106 H 0.14 0.67 -0.15 -0.55 8.41 8.52 3a11A1 HIS 106 HA -0.01 -0.00 0.39 -0.75 4.63 4.24 3a11A1 HIS 106 HB2 0.01 0.05 0.13 -0.04 3.26 3.42 3a11A1 HIS 106 HB3 0.00 0.10 0.17 -0.04 3.20 3.43 3a11A1 HIS 106 HD2 0.01 0.03 -0.08 -0.04 6.97 6.88 3a11A1 HIS 106 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 3a11A1 ASN 107 H -0.04 0.59 -0.15 -0.55 8.53 8.38 3a11A1 ASN 107 HA -0.18 0.02 0.39 -0.75 4.76 4.24 3a11A1 ASN 107 HB2 -0.17 0.25 0.21 -0.04 2.88 3.13 3a11A1 ASN 107 HB3 -0.18 -0.11 -0.05 -0.04 2.79 2.40 3a11A1 ASN 107 HD21 0.00 0.05 -0.04 -0.04 7.03 7.00 3a11A1 ASN 107 HD22 -0.05 -0.13 -0.05 -0.04 7.74 7.47 3a11A1 SER 108 H -0.32 0.68 -0.15 -0.55 8.46 8.13 3a11A1 SER 108 HA -0.01 -0.10 0.50 -0.75 4.49 4.12 3a11A1 SER 108 HB2 -0.75 0.01 0.09 -0.04 3.95 3.26 3a11A1 SER 108 HB3 -0.25 0.19 0.15 -0.04 3.93 3.98 3a11A1 GLU 109 H -0.12 0.56 -0.24 -0.55 8.60 8.25 3a11A1 GLU 109 HA -0.04 -0.04 0.44 -0.75 4.29 3.90 3a11A1 GLU 109 HB2 -0.11 0.25 0.19 -0.04 2.09 2.38 3a11A1 GLU 109 HB3 -0.05 -0.06 0.05 -0.04 1.99 1.88 3a11A1 GLU 109 HG2 -0.02 -0.10 0.03 -0.04 2.34 2.21 3a11A1 GLU 109 HG3 -0.03 0.23 0.08 -0.04 2.34 2.58 3a11A1 LYS 110 H -0.17 0.38 -0.29 -0.55 8.42 7.79 3a11A1 LYS 110 HA -0.08 0.12 0.75 -0.75 4.32 4.36 3a11A1 LYS 110 HB2 -0.20 0.11 0.09 -0.04 1.87 1.83 3a11A1 LYS 110 HB3 -0.10 -0.07 0.12 -0.04 1.79 1.70 3a11A1 LYS 110 HG2 -0.37 0.07 -0.05 -0.04 1.46 1.07 3a11A1 LYS 110 HG3 -0.33 0.01 -0.02 -0.04 1.46 1.08 3a11A1 LYS 110 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 3a11A1 LYS 110 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.55 3a11A1 LYS 110 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.86 3a11A1 LYS 110 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3a11A1 ALA 111 H -0.04 0.35 -0.30 -0.55 8.40 7.86 3a11A1 ALA 111 HA -0.00 0.04 0.42 -0.75 4.34 4.04 3a11A1 ALA 111 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3a11A1 LEU 112 H 0.00 0.23 -0.07 -0.55 8.37 7.99 3a11A1 LEU 112 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 3a11A1 LEU 112 HB2 0.00 0.09 0.04 -0.04 1.64 1.72 3a11A1 LEU 112 HB3 0.00 0.06 -0.04 -0.04 1.64 1.62 3a11A1 LEU 112 HG 0.02 -0.00 0.05 -0.04 1.64 1.67 3a11A1 LEU 112 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 3a11A1 LEU 112 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 3a11A1 GLU 113 H -0.02 0.14 -0.43 -0.55 8.60 7.74 3a11A1 GLU 113 HA -0.02 0.07 0.37 -0.75 4.29 3.96 3a11A1 GLU 113 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 3a11A1 GLU 113 HB3 -0.04 0.16 0.14 -0.04 1.99 2.21 3a11A1 GLU 113 HG2 -0.05 0.02 -0.13 -0.04 2.34 2.14 3a11A1 GLU 113 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 3a11A1 ARG 114 H -0.02 0.66 0.09 -0.55 8.46 8.63 3a11A1 ARG 114 HA -0.11 0.03 0.42 -0.75 4.34 3.93 3a11A1 ARG 114 HB2 0.06 -0.07 0.18 -0.04 1.90 2.03 3a11A1 ARG 114 HB3 0.12 0.11 0.09 -0.04 1.80 2.07 3a11A1 ARG 114 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 3a11A1 ARG 114 HG3 -0.04 0.14 0.11 -0.04 1.67 1.84 3a11A1 ARG 114 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.14 3a11A1 ARG 114 HD3 0.06 0.06 0.03 -0.04 3.22 3.33 3a11A1 ILE 115 H 0.05 0.76 -0.12 -0.55 8.25 8.40 3a11A1 ILE 115 HA 0.21 0.08 0.15 -0.75 4.18 3.86 3a11A1 ILE 115 HB 0.03 0.06 -0.01 -0.04 1.89 1.93 3a11A1 ILE 115 HG12 0.06 0.06 -0.59 -0.04 1.49 0.97 3a11A1 ILE 115 HG13 0.05 0.01 -0.21 -0.04 1.21 1.01 3a11A1 ILE 115 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.63 3a11A1 ILE 115 HD13 -0.01 -0.07 -0.29 -0.04 0.88 0.46 3a11A1 GLY 116 H 0.02 0.47 -0.36 -0.55 8.43 8.02 3a11A1 GLY 116 HA2 0.03 -0.09 0.06 -0.51 4.01 3.50 3a11A1 GLY 116 HA3 0.01 0.11 0.14 -0.51 4.01 3.75 3a11A1 GLU 117 H -0.05 0.45 -0.21 -0.55 8.60 8.24 3a11A1 GLU 117 HA -0.06 0.04 0.38 -0.75 4.29 3.89 3a11A1 GLU 117 HB2 -0.35 0.09 0.15 -0.04 2.09 1.94 3a11A1 GLU 117 HB3 -0.24 -0.03 -0.03 -0.04 1.99 1.65 3a11A1 GLU 117 HG2 -0.10 0.22 0.03 -0.04 2.34 2.45 3a11A1 GLU 117 HG3 -0.16 -0.06 -0.03 -0.04 2.34 2.05 3a11A1 PHE 118 H -0.05 0.68 -0.01 -0.55 8.34 8.40 3a11A1 PHE 118 HA 0.02 0.02 0.36 -0.75 4.62 4.26 3a11A1 PHE 118 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 3a11A1 PHE 118 HB3 0.02 -0.10 -0.09 -0.04 3.06 2.85 3a11A1 PHE 118 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 3a11A1 PHE 118 HE2 -0.00 0.13 -0.12 -0.04 7.38 7.35 3a11A1 PHE 118 HZ -0.00 0.01 -0.13 -0.04 7.32 7.17 3a11A1 GLY 119 H 0.15 0.70 -0.20 -0.55 8.43 8.53 3a11A1 GLY 119 HA2 0.14 0.01 0.36 -0.51 4.01 4.01 3a11A1 GLY 119 HA3 0.10 -0.01 0.21 -0.51 4.01 3.80 3a11A1 ALA 120 H 0.06 0.54 -0.16 -0.55 8.40 8.29 3a11A1 ALA 120 HA 0.06 0.00 0.36 -0.75 4.34 4.00 3a11A1 ALA 120 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 3a11A1 LYS 121 H 0.06 0.35 -0.46 -0.55 8.42 7.81 3a11A1 LYS 121 HA 0.02 0.06 0.43 -0.75 4.32 4.07 3a11A1 LYS 121 HB2 0.09 0.15 0.04 -0.04 1.87 2.12 3a11A1 LYS 121 HB3 0.05 -0.08 0.05 -0.04 1.79 1.77 3a11A1 LYS 121 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3a11A1 LYS 121 HG3 0.01 0.22 0.03 -0.04 1.46 1.68 3a11A1 LYS 121 HD2 0.11 -0.00 -0.01 -0.04 1.69 1.75 3a11A1 LYS 121 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.64 3a11A1 LYS 121 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3a11A1 LYS 121 HE3 -0.10 0.02 -0.10 -0.04 2.99 2.77 3a11A1 ARG 122 H 0.08 0.48 -0.50 -0.55 8.46 7.98 3a11A1 ARG 122 HA 0.00 0.12 0.72 -0.75 4.34 4.43 3a11A1 ARG 122 HB2 0.16 0.14 0.06 -0.04 1.90 2.21 3a11A1 ARG 122 HB3 0.16 -0.08 0.10 -0.04 1.80 1.94 3a11A1 ARG 122 HG2 0.09 0.00 -0.22 -0.04 1.67 1.50 3a11A1 ARG 122 HG3 0.18 -0.06 -0.06 -0.04 1.67 1.69 3a11A1 ARG 122 HD2 0.14 -0.06 -0.06 -0.04 3.22 3.19 3a11A1 ARG 122 HD3 0.17 -0.04 -0.03 -0.04 3.22 3.28 3a11A1 ILE 123 H 0.04 0.48 -0.44 -0.55 8.25 7.79 3a11A1 ILE 123 HA 0.05 0.06 0.77 -0.75 4.18 4.31 3a11A1 ILE 123 HB 0.06 0.15 0.10 -0.04 1.89 2.16 3a11A1 ILE 123 HG12 0.09 0.13 -0.29 -0.04 1.49 1.37 3a11A1 ILE 123 HG13 0.08 -0.04 -0.19 -0.04 1.21 1.01 3a11A1 ILE 123 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.68 3a11A1 ILE 123 HD13 0.10 -0.00 -0.17 -0.04 0.88 0.76 3a11A1 GLU 124 H 0.02 0.12 0.06 -0.55 8.60 8.25 3a11A1 GLU 124 HA 0.01 0.21 0.84 -0.75 4.29 4.59 3a11A1 GLU 124 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 3a11A1 GLU 124 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 3a11A1 GLU 124 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.21 3a11A1 GLU 124 HG3 -0.03 0.00 -0.30 -0.04 2.34 1.97 3a11A1 ASP 125 H 0.01 0.14 0.12 -0.55 8.40 8.12 3a11A1 ASP 125 HA 0.03 -0.03 0.42 -0.75 4.63 4.30 3a11A1 ASP 125 HB2 -0.01 0.06 0.15 -0.04 2.71 2.88 3a11A1 ASP 125 HB3 0.00 -0.00 0.15 -0.04 2.70 2.81 3a11A1 GLY 126 H 0.06 0.58 0.32 -0.55 8.43 8.85 3a11A1 GLY 126 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 3a11A1 GLY 126 HA3 0.03 0.08 0.75 -0.51 4.01 4.36 3a11A1 ASP 127 H 0.05 0.34 -0.02 -0.55 8.40 8.23 3a11A1 ASP 127 HA 0.04 0.04 0.50 -0.75 4.63 4.46 3a11A1 ASP 127 HB2 0.06 0.11 0.09 -0.04 2.71 2.94 3a11A1 ASP 127 HB3 0.06 -0.04 -0.16 -0.04 2.70 2.52 3a11A1 VAL 128 H 0.04 0.13 0.31 -0.55 8.24 8.18 3a11A1 VAL 128 HA 0.03 0.27 0.95 -0.75 4.13 4.63 3a11A1 VAL 128 HB 0.03 -0.07 0.39 -0.04 2.12 2.43 3a11A1 VAL 128 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 3a11A1 VAL 128 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 3a11A1 ILE 129 H 0.03 0.68 0.39 -0.55 8.25 8.80 3a11A1 ILE 129 HA 0.05 0.39 1.19 -0.75 4.18 5.06 3a11A1 ILE 129 HB 0.04 -0.04 0.03 -0.04 1.89 1.88 3a11A1 ILE 129 HG12 0.07 0.03 -0.23 -0.04 1.49 1.32 3a11A1 ILE 129 HG13 0.06 -0.03 -0.52 -0.04 1.21 0.68 3a11A1 ILE 129 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.64 3a11A1 ILE 129 HD13 0.08 -0.00 -0.18 -0.04 0.88 0.73 3a11A1 MET 130 H 0.04 0.65 0.47 -0.55 8.47 9.09 3a11A1 MET 130 HA 0.02 0.29 1.10 -0.75 4.52 5.18 3a11A1 MET 130 HB2 0.02 0.03 0.05 -0.04 2.15 2.21 3a11A1 MET 130 HB3 0.02 -0.05 0.12 -0.04 2.03 2.08 3a11A1 MET 130 HG2 0.02 0.07 0.00 -0.04 2.63 2.68 3a11A1 MET 130 HG3 0.02 0.01 0.04 -0.04 2.56 2.59 3a11A1 MET 130 HE3 0.04 0.03 -0.15 -0.04 2.10 1.97 3a11A1 THR 131 H 0.04 0.49 0.38 -0.55 8.28 8.63 3a11A1 THR 131 HA 0.05 0.27 0.83 -0.75 4.39 4.78 3a11A1 THR 131 HB 0.04 0.06 -0.12 -0.04 4.32 4.26 3a11A1 THR 131 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 3a11A1 HIS 132 H 0.10 0.29 0.26 -0.55 8.41 8.51 3a11A1 HIS 132 HA 0.01 0.09 0.73 -0.75 4.63 4.70 3a11A1 HIS 132 HB2 0.00 0.10 -0.27 -0.04 3.26 3.06 3a11A1 HIS 132 HB3 0.01 -0.06 -0.04 -0.04 3.20 3.07 3a11A1 HIS 132 HD2 0.02 -0.01 -0.17 -0.04 6.97 6.76 3a11A1 HIS 132 HE1 -0.02 -0.11 0.08 -0.04 7.75 7.65 3a11A1 CYS 133 H -0.46 0.12 0.10 -0.55 8.50 7.71 3a11A1 CYS 133 HA -0.15 0.02 0.30 -0.75 4.58 4.00 3a11A1 CYS 133 HB2 -0.17 0.01 -0.11 -0.04 2.97 2.66 3a11A1 CYS 133 HB3 -0.02 0.10 0.12 -0.04 2.97 3.13 3a11A1 HIS 134 H 0.07 0.14 0.05 -0.55 8.41 8.12 3a11A1 HIS 134 HA 0.01 0.22 0.73 -0.75 4.63 4.84 3a11A1 HIS 134 HB2 0.02 0.10 -0.05 -0.04 3.26 3.29 3a11A1 HIS 134 HB3 0.01 -0.03 0.18 -0.04 3.20 3.32 3a11A1 HIS 134 HD2 0.02 0.03 -0.09 -0.04 6.97 6.88 3a11A1 HIS 134 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70 3a11A1 SER 135 H -0.09 0.30 -0.01 -0.55 8.46 8.11 3a11A1 SER 135 HA -0.09 0.15 0.90 -0.75 4.49 4.70 3a11A1 SER 135 HB2 -0.02 0.03 0.14 -0.04 3.95 4.05 3a11A1 SER 135 HB3 -0.03 0.11 0.18 -0.04 3.93 4.15 3a11A1 LYS 136 H -0.11 0.23 0.22 -0.55 8.42 8.20 3a11A1 LYS 136 HA -0.13 0.14 0.36 -0.75 4.32 3.94 3a11A1 LYS 136 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.90 3a11A1 LYS 136 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 3a11A1 LYS 136 HG2 -0.02 0.08 0.04 -0.04 1.46 1.52 3a11A1 LYS 136 HG3 -0.05 0.01 0.12 -0.04 1.46 1.49 3a11A1 LYS 136 HD2 0.03 -0.08 0.08 -0.04 1.69 1.68 3a11A1 LYS 136 HD3 0.03 0.04 0.04 -0.04 1.68 1.76 3a11A1 LYS 136 HE2 0.11 0.05 0.02 -0.04 2.99 3.13 3a11A1 LYS 136 HE3 0.10 -0.00 0.06 -0.04 2.99 3.10 3a11A1 ALA 137 H -0.04 0.03 -0.15 -0.55 8.40 7.70 3a11A1 ALA 137 HA -0.01 0.13 0.36 -0.75 4.34 4.07 3a11A1 ALA 137 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 3a11A1 ALA 138 H -0.03 -0.03 -0.29 -0.55 8.40 7.50 3a11A1 ALA 138 HA 0.01 0.14 0.30 -0.75 4.34 4.04 3a11A1 ALA 138 HB3 -0.00 0.03 -0.13 -0.04 1.41 1.26 3a11A1 ILE 139 H -0.04 0.58 -0.11 -0.55 8.25 8.13 3a11A1 ILE 139 HA 0.03 0.07 0.37 -0.75 4.18 3.90 3a11A1 ILE 139 HB -0.04 0.03 0.06 -0.04 1.89 1.90 3a11A1 ILE 139 HG12 0.03 0.06 -0.03 -0.04 1.49 1.51 3a11A1 ILE 139 HG13 -0.05 -0.06 -0.01 -0.04 1.21 1.05 3a11A1 ILE 139 HG23 0.11 0.01 -0.18 -0.04 0.93 0.83 3a11A1 ILE 139 HD13 -0.11 -0.02 -0.15 -0.04 0.88 0.56 3a11A1 SER 140 H 0.00 0.48 -0.27 -0.55 8.46 8.12 3a11A1 SER 140 HA 0.00 -0.00 0.36 -0.75 4.49 4.09 3a11A1 SER 140 HB2 0.00 -0.05 0.09 -0.04 3.95 3.94 3a11A1 SER 140 HB3 0.01 0.10 0.14 -0.04 3.93 4.14 3a11A1 VAL 141 H 0.03 0.32 -0.42 -0.55 8.24 7.61 3a11A1 VAL 141 HA 0.04 0.12 0.47 -0.75 4.13 4.01 3a11A1 VAL 141 HB 0.05 0.20 0.07 -0.04 2.12 2.40 3a11A1 VAL 141 HG13 0.07 -0.02 -0.34 -0.04 0.97 0.64 3a11A1 VAL 141 HG23 0.05 0.05 -0.08 -0.04 0.95 0.93 3a11A1 MET 142 H 0.05 0.29 -0.25 -0.55 8.47 8.02 3a11A1 MET 142 HA 0.08 0.08 0.40 -0.75 4.52 4.32 3a11A1 MET 142 HB2 0.05 0.03 0.11 -0.04 2.15 2.31 3a11A1 MET 142 HB3 0.05 -0.00 -0.05 -0.04 2.03 1.98 3a11A1 MET 142 HG2 0.06 0.01 -0.12 -0.04 2.63 2.53 3a11A1 MET 142 HG3 0.04 0.22 -0.01 -0.04 2.56 2.77 3a11A1 MET 142 HE3 0.03 -0.04 -0.23 -0.04 2.10 1.82 3a11A1 LYS 143 H 0.04 0.62 0.01 -0.55 8.42 8.54 3a11A1 LYS 143 HA 0.08 0.06 0.40 -0.75 4.32 4.11 3a11A1 LYS 143 HB2 -0.04 0.02 0.10 -0.04 1.87 1.90 3a11A1 LYS 143 HB3 -0.15 -0.00 -0.03 -0.04 1.79 1.57 3a11A1 LYS 143 HG2 -0.20 0.03 -0.00 -0.04 1.46 1.24 3a11A1 LYS 143 HG3 0.06 0.06 -0.01 -0.04 1.46 1.53 3a11A1 LYS 143 HD2 -0.47 0.02 -0.05 -0.04 1.69 1.14 3a11A1 LYS 143 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 3a11A1 LYS 143 HE2 0.04 -0.07 -0.40 -0.04 2.99 2.52 3a11A1 LYS 143 HE3 -0.04 0.05 -0.06 -0.04 2.99 2.90 3a11A1 THR 144 H 0.03 0.50 -0.22 -0.55 8.28 8.04 3a11A1 THR 144 HA 0.02 -0.02 0.32 -0.75 4.39 3.96 3a11A1 THR 144 HB 0.03 0.20 0.07 -0.04 4.32 4.57 3a11A1 THR 144 HG23 -0.01 -0.03 -0.23 -0.04 1.22 0.91 3a11A1 ALA 145 H 0.09 0.40 -0.30 -0.55 8.40 8.04 3a11A1 ALA 145 HA 0.05 0.06 0.44 -0.75 4.34 4.14 3a11A1 ALA 145 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 3a11A1 TRP 146 H 0.28 0.49 -0.14 -0.55 7.97 8.07 3a11A1 TRP 146 HA 0.01 0.30 0.49 -0.75 4.62 4.66 3a11A1 TRP 146 HB2 0.03 -0.04 0.11 -0.04 3.23 3.29 3a11A1 TRP 146 HB3 0.01 0.09 0.21 -0.04 3.23 3.50 3a11A1 TRP 146 HD1 0.00 -0.03 -0.10 -0.04 7.22 7.05 3a11A1 TRP 146 HE1 0.05 0.17 0.02 -0.04 10.20 10.40 3a11A1 TRP 146 HE3 0.03 -0.04 0.17 -0.04 7.59 7.70 3a11A1 TRP 146 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 3a11A1 TRP 146 HZ3 0.02 -0.07 0.12 -0.04 7.13 7.16 3a11A1 TRP 146 HH2 0.02 -0.02 0.01 -0.04 7.19 7.16 3a11A1 GLU 147 H 0.14 0.58 -0.17 -0.55 8.60 8.61 3a11A1 GLU 147 HA -0.14 0.06 0.49 -0.75 4.29 3.94 3a11A1 GLU 147 HB2 0.02 0.07 0.08 -0.04 2.09 2.21 3a11A1 GLU 147 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.92 3a11A1 GLU 147 HG2 0.07 -0.03 0.02 -0.04 2.34 2.36 3a11A1 GLU 147 HG3 0.19 0.15 0.04 -0.04 2.34 2.68 3a11A1 GLN 148 H -0.03 0.37 -0.49 -0.55 8.47 7.78 3a11A1 GLN 148 HA -0.06 0.04 0.58 -0.75 4.36 4.17 3a11A1 GLN 148 HB2 -0.02 0.11 0.10 -0.04 2.15 2.30 3a11A1 GLN 148 HB3 -0.03 -0.09 0.16 -0.04 2.02 2.02 3a11A1 GLN 148 HG2 -0.03 -0.11 0.00 -0.04 2.40 2.22 3a11A1 GLN 148 HG3 -0.01 0.56 0.13 -0.04 2.39 3.04 3a11A1 GLN 148 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 3a11A1 GLN 148 HE22 -0.03 -0.06 -0.05 -0.04 7.69 7.51 3a11A1 GLY 149 H -0.20 0.34 -0.66 -0.55 8.43 7.36 3a11A1 GLY 149 HA2 -0.29 0.02 0.24 -0.51 4.01 3.47 3a11A1 GLY 149 HA3 -0.15 0.05 0.58 -0.51 4.01 3.98 3a11A1 LYS 150 H -0.09 0.36 -0.12 -0.55 8.42 8.02 3a11A1 LYS 150 HA -0.04 -0.02 0.57 -0.75 4.32 4.08 3a11A1 LYS 150 HB2 0.04 0.32 -0.09 -0.04 1.87 2.11 3a11A1 LYS 150 HB3 0.06 -0.07 -0.32 -0.04 1.79 1.41 3a11A1 LYS 150 HG2 0.01 -0.16 -0.14 -0.04 1.46 1.13 3a11A1 LYS 150 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.26 3a11A1 LYS 150 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3a11A1 LYS 150 HD3 0.03 0.01 -0.16 -0.04 1.68 1.52 3a11A1 LYS 150 HE2 0.00 -0.09 0.08 -0.04 2.99 2.94 3a11A1 LYS 150 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.86 3a11A1 ASP 151 H 0.01 0.07 0.20 -0.55 8.40 8.13 3a11A1 ASP 151 HA 0.17 0.16 0.63 -0.75 4.63 4.84 3a11A1 ASP 151 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 3a11A1 ASP 151 HB3 0.07 -0.06 0.18 -0.04 2.70 2.85 3a11A1 ILE 152 H 0.55 0.28 0.20 -0.55 8.25 8.73 3a11A1 ILE 152 HA 0.13 0.28 1.01 -0.75 4.18 4.84 3a11A1 ILE 152 HB 0.11 0.01 -0.05 -0.04 1.89 1.92 3a11A1 ILE 152 HG12 0.52 0.08 0.04 -0.04 1.49 2.10 3a11A1 ILE 152 HG13 0.11 -0.04 -0.19 -0.04 1.21 1.05 3a11A1 ILE 152 HG23 0.14 -0.01 -0.34 -0.04 0.93 0.68 3a11A1 ILE 152 HD13 0.17 -0.02 -0.09 -0.04 0.88 0.90 3a11A1 LYS 153 H 0.06 0.55 0.28 -0.55 8.42 8.76 3a11A1 LYS 153 HA -0.00 0.31 0.85 -0.75 4.32 4.72 3a11A1 LYS 153 HB2 0.04 0.01 -0.06 -0.04 1.87 1.82 3a11A1 LYS 153 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 3a11A1 LYS 153 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.24 3a11A1 LYS 153 HG3 0.02 0.03 -0.04 -0.04 1.46 1.42 3a11A1 LYS 153 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 3a11A1 LYS 153 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.49 3a11A1 LYS 153 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 3a11A1 LYS 153 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 3a11A1 VAL 154 H -0.03 0.59 0.22 -0.55 8.24 8.46 3a11A1 VAL 154 HA 0.01 0.23 1.29 -0.75 4.13 4.90 3a11A1 VAL 154 HB -0.02 -0.05 0.02 -0.04 2.12 2.03 3a11A1 VAL 154 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.68 3a11A1 VAL 154 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.71 3a11A1 ILE 155 H 0.00 0.66 0.27 -0.55 8.25 8.63 3a11A1 ILE 155 HA -0.04 0.19 0.84 -0.75 4.18 4.41 3a11A1 ILE 155 HB -0.00 -0.05 0.11 -0.04 1.89 1.91 3a11A1 ILE 155 HG12 -0.11 -0.02 -0.09 -0.04 1.49 1.23 3a11A1 ILE 155 HG13 -0.03 0.02 -0.14 -0.04 1.21 1.02 3a11A1 ILE 155 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.58 3a11A1 ILE 155 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 3a11A1 VAL 156 H -0.00 0.88 0.40 -0.55 8.24 8.96 3a11A1 VAL 156 HA 0.02 0.09 0.92 -0.75 4.13 4.41 3a11A1 VAL 156 HB 0.10 -0.02 0.08 -0.04 2.12 2.24 3a11A1 VAL 156 HG13 0.07 0.01 -0.19 -0.04 0.97 0.81 3a11A1 VAL 156 HG23 0.04 0.02 -0.25 -0.04 0.95 0.73 3a11A1 THR 157 H 0.03 0.35 0.15 -0.55 8.28 8.26 3a11A1 THR 157 HA -0.11 0.20 0.66 -0.75 4.39 4.39 3a11A1 THR 157 HB 0.11 -0.21 0.06 -0.04 4.32 4.24 3a11A1 THR 157 HG23 0.02 0.04 -0.03 -0.04 1.22 1.22 3a11A1 GLU 158 H -0.26 0.65 0.32 -0.55 8.60 8.77 3a11A1 GLU 158 HA -0.14 0.06 0.30 -0.75 4.29 3.76 3a11A1 GLU 158 HB2 -0.18 0.18 0.10 -0.04 2.09 2.15 3a11A1 GLU 158 HB3 -0.03 -0.29 0.23 -0.04 1.99 1.86 3a11A1 GLU 158 HG2 0.11 -0.07 -0.24 -0.04 2.34 2.10 3a11A1 GLU 158 HG3 0.57 0.06 -0.03 -0.04 2.34 2.90 3a11A1 THR 159 H 0.00 0.03 -0.15 -0.55 8.28 7.61 3a11A1 THR 159 HA -0.05 0.10 0.38 -0.75 4.39 4.07 3a11A1 THR 159 HB -0.09 -0.13 0.32 -0.04 4.32 4.39 3a11A1 THR 159 HG23 -0.33 0.03 0.10 -0.04 1.22 0.98 3a11A1 ARG 160 H -0.14 -0.02 0.07 -0.55 8.46 7.81 3a11A1 ARG 160 HA -0.64 0.02 0.39 -0.75 4.34 3.36 3a11A1 ARG 160 HB2 -0.22 -0.08 0.12 -0.04 1.90 1.68 3a11A1 ARG 160 HB3 -0.35 0.14 0.09 -0.04 1.80 1.63 3a11A1 ARG 160 HG2 -1.07 0.01 0.01 -0.04 1.67 0.59 3a11A1 ARG 160 HG3 -0.33 -0.11 0.06 -0.04 1.67 1.25 3a11A1 ARG 160 HD2 -0.46 0.00 0.06 -0.04 3.22 2.78 3a11A1 ARG 160 HD3 -0.32 0.01 0.07 -0.04 3.22 2.94 3a11A1 PRO 161 HA -0.58 0.02 0.44 -0.51 4.44 3.81 3a11A1 PRO 161 HB2 -0.17 0.31 -0.27 -0.04 2.28 2.11 3a11A1 PRO 161 HB3 -0.18 0.01 0.03 -0.04 2.02 1.85 3a11A1 PRO 161 HG2 -0.13 -0.00 0.02 -0.04 2.03 1.88 3a11A1 PRO 161 HG3 -0.10 0.06 -0.03 -0.04 2.03 1.92 3a11A1 PRO 161 HD2 -0.13 0.08 0.38 -0.04 3.68 3.97 3a11A1 PRO 161 HD3 -0.12 0.13 0.09 -0.04 3.65 3.72 3a11A1 LYS 162 H -0.18 0.17 0.02 -0.55 8.42 7.89 3a11A1 LYS 162 HA 0.02 0.26 0.61 -0.75 4.32 4.45 3a11A1 LYS 162 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 3a11A1 LYS 162 HB3 0.05 0.03 0.18 -0.04 1.79 2.00 3a11A1 LYS 162 HG2 -0.02 0.08 -0.03 -0.04 1.46 1.45 3a11A1 LYS 162 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 3a11A1 LYS 162 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 3a11A1 LYS 162 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.62 3a11A1 LYS 162 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 3a11A1 LYS 162 HE3 0.03 -0.00 0.05 -0.04 2.99 3.04 3a11A1 TRP 163 H -0.41 0.04 -0.44 -0.55 7.97 6.61 3a11A1 TRP 163 HA 0.03 0.09 0.16 -0.75 4.62 4.14 3a11A1 TRP 163 HB2 0.01 0.10 0.14 -0.04 3.23 3.44 3a11A1 TRP 163 HB3 0.06 -0.09 0.12 -0.04 3.23 3.28 3a11A1 TRP 163 HD1 -0.00 0.03 -0.25 -0.04 7.22 6.95 3a11A1 TRP 163 HE1 -0.00 0.05 0.06 -0.04 10.20 10.26 3a11A1 TRP 163 HE3 0.11 -0.07 -0.04 -0.04 7.59 7.55 3a11A1 TRP 163 HZ2 0.02 0.06 0.05 -0.04 7.44 7.53 3a11A1 TRP 163 HZ3 0.08 -0.06 -0.00 -0.04 7.13 7.10 3a11A1 TRP 163 HH2 0.04 -0.00 0.03 -0.04 7.19 7.21 3a11A1 GLN 164 H 0.03 0.23 0.02 -0.55 8.47 8.21 3a11A1 GLN 164 HA 0.07 0.12 0.42 -0.75 4.36 4.20 3a11A1 GLN 164 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 3a11A1 GLN 164 HB3 0.08 -0.03 -0.34 -0.04 2.02 1.69 3a11A1 GLN 164 HG2 0.06 -0.11 0.05 -0.04 2.40 2.35 3a11A1 GLN 164 HG3 0.04 0.07 0.03 -0.04 2.39 2.50 3a11A1 GLN 164 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 3a11A1 GLN 164 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 3a11A1 GLY 165 H 0.10 0.51 -0.15 -0.55 8.43 8.34 3a11A1 GLY 165 HA2 0.10 0.05 0.24 -0.51 4.01 3.89 3a11A1 GLY 165 HA3 0.14 0.09 0.14 -0.51 4.01 3.87 3a11A1 LYS 166 H 0.26 0.36 -0.43 -0.55 8.42 8.05 3a11A1 LYS 166 HA 0.06 0.03 0.37 -0.75 4.32 4.04 3a11A1 LYS 166 HB2 0.08 0.20 0.15 -0.04 1.87 2.26 3a11A1 LYS 166 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.70 3a11A1 LYS 166 HG2 -0.14 -0.02 0.00 -0.04 1.46 1.26 3a11A1 LYS 166 HG3 0.29 -0.06 0.02 -0.04 1.46 1.66 3a11A1 LYS 166 HD2 -0.09 0.08 0.04 -0.04 1.69 1.68 3a11A1 LYS 166 HD3 -0.18 0.00 0.01 -0.04 1.68 1.47 3a11A1 LYS 166 HE2 -0.21 -0.02 -0.01 -0.04 2.99 2.71 3a11A1 LYS 166 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3a11A1 ILE 167 H 0.04 0.26 -0.09 -0.55 8.25 7.91 3a11A1 ILE 167 HA -0.08 0.04 0.39 -0.75 4.18 3.79 3a11A1 ILE 167 HB -0.17 0.08 0.18 -0.04 1.89 1.94 3a11A1 ILE 167 HG12 -0.09 0.00 0.06 -0.04 1.49 1.42 3a11A1 ILE 167 HG13 -0.02 0.07 0.15 -0.04 1.21 1.36 3a11A1 ILE 167 HG23 -0.46 -0.01 -0.07 -0.04 0.93 0.35 3a11A1 ILE 167 HD13 -0.12 -0.01 0.04 -0.04 0.88 0.75 3a11A1 THR 168 H 0.09 0.51 -0.12 -0.55 8.28 8.21 3a11A1 THR 168 HA 0.18 -0.03 0.33 -0.75 4.39 4.12 3a11A1 THR 168 HB 0.12 0.08 0.04 -0.04 4.32 4.52 3a11A1 THR 168 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 3a11A1 ALA 169 H 0.10 0.68 -0.19 -0.55 8.40 8.44 3a11A1 ALA 169 HA 0.04 0.02 0.36 -0.75 4.34 4.00 3a11A1 ALA 169 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 3a11A1 LYS 170 H -0.03 0.61 -0.06 -0.55 8.42 8.38 3a11A1 LYS 170 HA -0.09 0.02 0.38 -0.75 4.32 3.88 3a11A1 LYS 170 HB2 -0.07 0.10 0.18 -0.04 1.87 2.03 3a11A1 LYS 170 HB3 -0.09 -0.04 -0.00 -0.04 1.79 1.62 3a11A1 LYS 170 HG2 -0.09 -0.03 0.03 -0.04 1.46 1.33 3a11A1 LYS 170 HG3 -0.09 0.05 0.08 -0.04 1.46 1.46 3a11A1 LYS 170 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 3a11A1 LYS 170 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 3a11A1 LYS 170 HE2 -0.09 -0.00 -0.12 -0.04 2.99 2.74 3a11A1 LYS 170 HE3 -0.07 -0.01 -0.12 -0.04 2.99 2.75 3a11A1 GLU 171 H -0.07 0.63 -0.12 -0.55 8.60 8.49 3a11A1 GLU 171 HA -0.27 0.02 0.37 -0.75 4.29 3.65 3a11A1 GLU 171 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 3a11A1 GLU 171 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 3a11A1 GLU 171 HG2 -0.10 0.03 -0.25 -0.04 2.34 1.97 3a11A1 GLU 171 HG3 -0.15 -0.01 -0.01 -0.04 2.34 2.13 3a11A1 LEU 172 H -0.08 0.66 -0.01 -0.55 8.37 8.39 3a11A1 LEU 172 HA -0.04 -0.02 0.39 -0.75 4.35 3.92 3a11A1 LEU 172 HB2 -0.06 0.10 0.11 -0.04 1.64 1.76 3a11A1 LEU 172 HB3 -0.10 0.01 -0.07 -0.04 1.64 1.45 3a11A1 LEU 172 HG 0.03 0.00 0.04 -0.04 1.64 1.67 3a11A1 LEU 172 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 3a11A1 LEU 172 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 3a11A1 ALA 173 H -0.13 0.58 -0.15 -0.55 8.40 8.15 3a11A1 ALA 173 HA -0.17 0.33 0.37 -0.75 4.34 4.11 3a11A1 ALA 173 HB3 -0.10 -0.03 0.09 -0.04 1.41 1.33 3a11A1 SER 174 H -0.25 0.51 -0.25 -0.55 8.46 7.92 3a11A1 SER 174 HA -0.11 -0.01 0.39 -0.75 4.49 4.00 3a11A1 SER 174 HB2 -0.14 -0.10 0.09 -0.04 3.95 3.76 3a11A1 SER 174 HB3 -0.19 0.06 0.13 -0.04 3.93 3.89 3a11A1 TYR 175 H -0.32 0.41 -0.34 -0.55 8.29 7.50 3a11A1 TYR 175 HA 0.01 0.06 0.59 -0.75 4.56 4.47 3a11A1 TYR 175 HB2 -0.24 0.07 0.08 -0.04 3.06 2.93 3a11A1 TYR 175 HB3 0.01 -0.04 0.14 -0.04 2.98 3.05 3a11A1 TYR 175 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 3a11A1 TYR 175 HE2 0.01 -0.08 -0.09 -0.04 6.85 6.64 3a11A1 GLY 176 H -0.11 0.51 -0.43 -0.55 8.43 7.85 3a11A1 GLY 176 HA2 0.00 -0.01 0.26 -0.51 4.01 3.76 3a11A1 GLY 176 HA3 0.19 0.13 0.78 -0.51 4.01 4.61 3a11A1 ILE 177 H -0.60 0.20 -0.14 -0.55 8.25 7.15 3a11A1 ILE 177 HA -1.38 0.16 0.50 -0.75 4.18 2.71 3a11A1 ILE 177 HB -0.38 -0.03 -0.09 -0.04 1.89 1.35 3a11A1 ILE 177 HG12 -1.48 0.06 -0.04 -0.04 1.49 -0.02 3a11A1 ILE 177 HG13 -1.43 -0.01 -0.11 -0.04 1.21 -0.38 3a11A1 ILE 177 HG23 -0.25 0.02 -0.23 -0.04 0.93 0.44 3a11A1 ILE 177 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.56 3a11A1 PRO 178 HA -0.08 -0.01 0.50 -0.51 4.44 4.34 3a11A1 PRO 178 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 3a11A1 PRO 178 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 3a11A1 PRO 178 HG2 -0.01 -0.05 0.33 -0.04 2.03 2.26 3a11A1 PRO 178 HG3 0.08 -0.01 0.09 -0.04 2.03 2.15 3a11A1 PRO 178 HD2 -0.30 0.21 0.38 -0.04 3.68 3.93 3a11A1 PRO 178 HD3 -0.11 0.22 0.33 -0.04 3.65 4.05 3a11A1 VAL 179 H -0.06 0.14 0.23 -0.55 8.24 8.01 3a11A1 VAL 179 HA -0.04 0.27 1.09 -0.75 4.13 4.70 3a11A1 VAL 179 HB -0.04 -0.03 0.10 -0.04 2.12 2.11 3a11A1 VAL 179 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.70 3a11A1 VAL 179 HG23 -0.07 0.10 -0.12 -0.04 0.95 0.82 3a11A1 ILE 180 H -0.02 0.75 0.31 -0.55 8.25 8.74 3a11A1 ILE 180 HA -0.01 0.14 0.84 -0.75 4.18 4.39 3a11A1 ILE 180 HB -0.09 -0.02 0.05 -0.04 1.89 1.80 3a11A1 ILE 180 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.35 3a11A1 ILE 180 HG13 -0.05 -0.00 -0.37 -0.04 1.21 0.75 3a11A1 ILE 180 HG23 -0.21 -0.01 -0.17 -0.04 0.93 0.50 3a11A1 ILE 180 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 3a11A1 TYR 181 H 0.12 0.22 0.11 -0.55 8.29 8.19 3a11A1 TYR 181 HA 0.00 0.27 0.91 -0.75 4.56 4.99 3a11A1 TYR 181 HB2 -0.01 0.02 -0.03 -0.04 3.06 3.00 3a11A1 TYR 181 HB3 -0.00 -0.00 0.09 -0.04 2.98 3.03 3a11A1 TYR 181 HD2 0.03 0.02 -0.23 -0.04 7.15 6.93 3a11A1 TYR 181 HE2 0.09 -0.09 -0.34 -0.04 6.85 6.48 3a11A1 VAL 182 H -0.37 0.63 0.30 -0.55 8.24 8.25 3a11A1 VAL 182 HA 0.02 0.19 0.85 -0.75 4.13 4.44 3a11A1 VAL 182 HB 0.13 -0.06 0.04 -0.04 2.12 2.18 3a11A1 VAL 182 HG13 -0.07 0.02 -0.34 -0.04 0.97 0.54 3a11A1 VAL 182 HG23 0.02 0.01 -0.30 -0.04 0.95 0.64 3a11A1 VAL 183 H 0.05 0.20 0.15 -0.55 8.24 8.09 3a11A1 VAL 183 HA -0.02 0.03 0.60 -0.75 4.13 3.99 3a11A1 VAL 183 HB 0.08 0.12 0.15 -0.04 2.12 2.43 3a11A1 VAL 183 HG13 0.04 -0.04 -0.08 -0.04 0.97 0.85 3a11A1 VAL 183 HG23 0.08 0.01 0.10 -0.04 0.95 1.09 3a11A1 ASP 184 H -0.01 0.12 0.24 -0.55 8.40 8.20 3a11A1 ASP 184 HA 0.01 0.10 0.41 -0.75 4.63 4.40 3a11A1 ASP 184 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 3a11A1 ASP 184 HB3 0.02 0.10 0.07 -0.04 2.70 2.84 3a11A1 SER 185 H 0.01 0.07 -0.20 -0.55 8.46 7.79 3a11A1 SER 185 HA -0.00 0.08 0.38 -0.75 4.49 4.20 3a11A1 SER 185 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 3a11A1 SER 185 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 3a11A1 ALA 186 H 0.03 0.52 -0.50 -0.55 8.40 7.90 3a11A1 ALA 186 HA -0.00 0.15 0.76 -0.75 4.34 4.49 3a11A1 ALA 186 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 3a11A1 ALA 187 H 0.02 0.45 -0.23 -0.55 8.40 8.10 3a11A1 ALA 187 HA 0.05 0.07 0.26 -0.75 4.34 3.97 3a11A1 ALA 187 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 3a11A1 ARG 188 H 0.00 0.13 -0.20 -0.55 8.46 7.84 3a11A1 ARG 188 HA -0.03 0.13 0.42 -0.75 4.34 4.11 3a11A1 ARG 188 HB2 0.02 -0.01 0.07 -0.04 1.90 1.94 3a11A1 ARG 188 HB3 0.02 -0.02 0.07 -0.04 1.80 1.82 3a11A1 ARG 188 HG2 0.06 0.03 -0.31 -0.04 1.67 1.41 3a11A1 ARG 188 HG3 0.14 0.05 -0.00 -0.04 1.67 1.81 3a11A1 ARG 188 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.19 3a11A1 ARG 188 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.17 3a11A1 HIS 189 H 0.03 0.05 -0.20 -0.55 8.41 7.74 3a11A1 HIS 189 HA -0.16 0.06 0.35 -0.75 4.63 4.12 3a11A1 HIS 189 HB2 -0.19 -0.05 0.12 -0.04 3.26 3.10 3a11A1 HIS 189 HB3 -0.42 0.11 0.10 -0.04 3.20 2.94 3a11A1 HIS 189 HD2 -1.39 -0.01 -0.11 -0.04 6.97 5.42 3a11A1 HIS 189 HE1 -0.10 0.00 0.00 -0.04 7.75 7.61 3a11A1 TYR 190 H -0.04 0.43 -0.34 -0.55 8.29 7.79 3a11A1 TYR 190 HA -0.15 0.17 0.83 -0.75 4.56 4.65 3a11A1 TYR 190 HB2 -0.01 0.05 -0.05 -0.04 3.06 3.01 3a11A1 TYR 190 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.93 3a11A1 TYR 190 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.04 3a11A1 TYR 190 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.79 3a11A1 MET 191 H -0.14 0.48 -0.28 -0.55 8.47 7.98 3a11A1 MET 191 HA -0.08 0.02 0.43 -0.75 4.52 4.15 3a11A1 MET 191 HB2 -0.13 0.08 0.12 -0.04 2.15 2.17 3a11A1 MET 191 HB3 -0.57 0.08 0.06 -0.04 2.03 1.56 3a11A1 MET 191 HG2 -0.05 -0.01 -0.37 -0.04 2.63 2.16 3a11A1 MET 191 HG3 -0.20 0.07 -0.05 -0.04 2.56 2.33 3a11A1 MET 191 HE3 -0.02 0.02 -0.08 -0.04 2.10 1.97 3a11A1 LYS 192 H -0.23 0.15 -0.42 -0.55 8.42 7.36 3a11A1 LYS 192 HA -0.13 0.14 0.42 -0.75 4.32 4.00 3a11A1 LYS 192 HB2 -0.11 0.01 -0.02 -0.04 1.87 1.71 3a11A1 LYS 192 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 3a11A1 LYS 192 HG2 -0.00 -0.00 0.00 -0.04 1.46 1.42 3a11A1 LYS 192 HG3 -0.24 0.05 0.01 -0.04 1.46 1.24 3a11A1 LYS 192 HD2 -0.18 0.06 0.06 -0.04 1.69 1.59 3a11A1 LYS 192 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 3a11A1 LYS 192 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.98 3a11A1 LYS 192 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 3a11A1 MET 193 H -0.02 0.27 -0.46 -0.55 8.47 7.71 3a11A1 MET 193 HA 0.01 0.21 0.82 -0.75 4.52 4.81 3a11A1 MET 193 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 3a11A1 MET 193 HB3 0.03 -0.05 -0.05 -0.04 2.03 1.92 3a11A1 MET 193 HG2 0.12 0.03 0.03 -0.04 2.63 2.77 3a11A1 MET 193 HG3 0.04 0.02 -0.18 -0.04 2.56 2.40 3a11A1 MET 193 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 3a11A1 THR 194 H -0.02 0.33 -0.42 -0.55 8.28 7.63 3a11A1 THR 194 HA 0.02 0.07 0.87 -0.75 4.39 4.60 3a11A1 THR 194 HB -0.01 0.12 0.10 -0.04 4.32 4.49 3a11A1 THR 194 HG23 0.03 -0.05 -0.13 -0.04 1.22 1.03 3a11A1 ASP 195 H 0.04 0.40 0.41 -0.55 8.40 8.70 3a11A1 ASP 195 HA 0.06 0.20 0.85 -0.75 4.63 4.98 3a11A1 ASP 195 HB2 0.05 -0.05 0.25 -0.04 2.71 2.92 3a11A1 ASP 195 HB3 0.05 -0.00 0.11 -0.04 2.70 2.82 3a11A1 LYS 196 H 0.07 0.45 0.40 -0.55 8.42 8.78 3a11A1 LYS 196 HA 0.16 0.31 0.84 -0.75 4.32 4.88 3a11A1 LYS 196 HB2 0.11 -0.08 -0.07 -0.04 1.87 1.79 3a11A1 LYS 196 HB3 0.14 -0.05 -0.12 -0.04 1.79 1.72 3a11A1 LYS 196 HG2 0.28 0.01 -0.03 -0.04 1.46 1.67 3a11A1 LYS 196 HG3 0.31 0.12 0.15 -0.04 1.46 2.00 3a11A1 LYS 196 HD2 0.09 -0.06 -0.36 -0.04 1.69 1.32 3a11A1 LYS 196 HD3 0.09 -0.10 -0.06 -0.04 1.68 1.57 3a11A1 LYS 196 HE2 0.02 0.16 0.07 -0.04 2.99 3.19 3a11A1 LYS 196 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 3a11A1 VAL 197 H 0.09 0.66 0.32 -0.55 8.24 8.76 3a11A1 VAL 197 HA 0.04 0.20 1.06 -0.75 4.13 4.68 3a11A1 VAL 197 HB 0.00 0.04 0.16 -0.04 2.12 2.27 3a11A1 VAL 197 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.71 3a11A1 VAL 197 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 3a11A1 VAL 198 H 0.04 0.68 0.28 -0.55 8.24 8.68 3a11A1 VAL 198 HA 0.02 0.32 1.12 -0.75 4.13 4.84 3a11A1 VAL 198 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 3a11A1 VAL 198 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 3a11A1 VAL 198 HG23 0.08 0.01 -0.26 -0.04 0.95 0.74 3a11A1 MET 199 H 0.00 0.62 0.37 -0.55 8.47 8.92 3a11A1 MET 199 HA 0.03 0.08 0.94 -0.75 4.52 4.81 3a11A1 MET 199 HB2 0.01 0.10 0.02 -0.04 2.15 2.24 3a11A1 MET 199 HB3 0.05 -0.11 0.14 -0.04 2.03 2.07 3a11A1 MET 199 HG2 0.07 -0.11 -0.02 -0.04 2.63 2.53 3a11A1 MET 199 HG3 0.02 0.06 -0.45 -0.04 2.56 2.15 3a11A1 MET 199 HE3 -0.02 0.05 -0.10 -0.04 2.10 1.98 3a11A1 GLY 200 H 0.02 0.08 0.17 -0.55 8.43 8.15 3a11A1 GLY 200 HA2 -0.02 0.33 0.89 -0.51 4.01 4.70 3a11A1 GLY 200 HA3 -0.01 -0.13 0.46 -0.51 4.01 3.81 3a11A1 ALA 201 H -0.04 0.24 0.25 -0.55 8.40 8.30 3a11A1 ALA 201 HA -0.08 0.08 0.56 -0.75 4.34 4.15 3a11A1 ALA 201 HB3 -0.12 0.05 -0.20 -0.04 1.41 1.09 3a11A1 ASP 202 H -0.19 0.78 0.50 -0.55 8.40 8.93 3a11A1 ASP 202 HA -0.11 0.02 0.79 -0.75 4.63 4.58 3a11A1 ASP 202 HB2 -0.34 -0.13 0.11 -0.04 2.71 2.30 3a11A1 ASP 202 HB3 -0.64 0.10 0.05 -0.04 2.70 2.17 3a11A1 SER 203 H -0.24 0.37 0.33 -0.55 8.46 8.38 3a11A1 SER 203 HA -0.18 0.20 0.52 -0.75 4.49 4.27 3a11A1 SER 203 HB2 -0.20 0.15 0.12 -0.04 3.95 3.98 3a11A1 SER 203 HB3 -0.23 0.08 -0.08 -0.04 3.93 3.65 3a11A1 ILE 204 H -0.25 0.64 0.26 -0.55 8.25 8.35 3a11A1 ILE 204 HA -0.28 0.23 0.94 -0.75 4.18 4.31 3a11A1 ILE 204 HB -1.07 -0.05 -0.02 -0.04 1.89 0.70 3a11A1 ILE 204 HG12 -0.43 -0.14 -0.40 -0.04 1.49 0.48 3a11A1 ILE 204 HG13 -1.02 0.03 -0.24 -0.04 1.21 -0.06 3a11A1 ILE 204 HG23 -0.61 0.08 -0.13 -0.04 0.93 0.23 3a11A1 ILE 204 HD13 -0.30 0.02 -0.22 -0.04 0.88 0.34 3a11A1 THR 205 H -0.18 0.58 0.25 -0.55 8.28 8.38 3a11A1 THR 205 HA -0.09 0.24 0.71 -0.75 4.39 4.50 3a11A1 THR 205 HB -0.08 0.16 0.09 -0.04 4.32 4.46 3a11A1 THR 205 HG23 -0.08 0.04 -0.19 -0.04 1.22 0.95 3a11A1 VAL 206 H -0.12 0.61 0.19 -0.55 8.24 8.37 3a11A1 VAL 206 HA -0.10 0.08 0.25 -0.75 4.13 3.61 3a11A1 VAL 206 HB -0.27 0.16 0.00 -0.04 2.12 1.97 3a11A1 VAL 206 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 3a11A1 VAL 206 HG23 -0.17 -0.02 0.02 -0.04 0.95 0.74 3a11A1 ASN 207 H -0.06 -0.07 -0.42 -0.55 8.53 7.43 3a11A1 ASN 207 HA 0.02 0.26 0.88 -0.75 4.76 5.16 3a11A1 ASN 207 HB2 -0.03 -0.12 0.01 -0.04 2.88 2.69 3a11A1 ASN 207 HB3 -0.01 0.06 0.10 -0.04 2.79 2.90 3a11A1 ASN 207 HD21 0.02 0.02 -0.07 -0.04 7.03 6.95 3a11A1 ASN 207 HD22 0.02 0.09 -0.00 -0.04 7.74 7.81 3a11A1 GLY 208 H -0.08 0.45 -0.13 -0.55 8.43 8.13 3a11A1 GLY 208 HA2 -0.14 0.05 0.31 -0.51 4.01 3.72 3a11A1 GLY 208 HA3 -0.05 0.17 0.70 -0.51 4.01 4.32 3a11A1 ALA 209 H -0.10 -0.13 -0.05 -0.55 8.40 7.58 3a11A1 ALA 209 HA -0.10 0.28 0.52 -0.75 4.34 4.29 3a11A1 ALA 209 HB3 -0.08 -0.02 -0.03 -0.04 1.41 1.23 3a11A1 VAL 210 H -0.09 0.51 0.21 -0.55 8.24 8.32 3a11A1 VAL 210 HA -0.16 0.23 1.07 -0.75 4.13 4.51 3a11A1 VAL 210 HB -0.07 -0.05 0.09 -0.04 2.12 2.04 3a11A1 VAL 210 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.58 3a11A1 VAL 210 HG23 -0.13 0.05 -0.16 -0.04 0.95 0.67 3a11A1 ILE 211 H -0.17 0.87 0.38 -0.55 8.25 8.78 3a11A1 ILE 211 HA -0.10 0.26 0.97 -0.75 4.18 4.55 3a11A1 ILE 211 HB -0.27 -0.01 0.18 -0.04 1.89 1.74 3a11A1 ILE 211 HG12 -0.09 0.03 -0.15 -0.04 1.49 1.24 3a11A1 ILE 211 HG13 -0.12 0.00 -0.23 -0.04 1.21 0.82 3a11A1 ILE 211 HG23 -0.48 -0.02 -0.13 -0.04 0.93 0.26 3a11A1 ILE 211 HD13 -0.09 0.00 -0.14 -0.04 0.88 0.61 3a11A1 ASN 212 H -0.01 0.49 0.31 -0.55 8.53 8.78 3a11A1 ASN 212 HA -0.07 0.01 0.69 -0.75 4.76 4.63 3a11A1 ASN 212 HB2 -0.04 0.08 -0.32 -0.04 2.88 2.56 3a11A1 ASN 212 HB3 0.04 0.03 -0.11 -0.04 2.79 2.71 3a11A1 ASN 212 HD21 0.10 -0.07 -0.10 -0.04 7.03 6.91 3a11A1 ASN 212 HD22 0.12 0.03 -0.11 -0.04 7.74 7.75 3a11A1 LYS 213 H 0.20 0.06 0.10 -0.55 8.42 8.22 3a11A1 LYS 213 HA 0.23 0.31 0.52 -0.75 4.32 4.62 3a11A1 LYS 213 HB2 0.10 -0.04 0.15 -0.04 1.87 2.04 3a11A1 LYS 213 HB3 0.09 -0.10 0.06 -0.04 1.79 1.80 3a11A1 LYS 213 HG2 -0.10 -0.13 0.04 -0.04 1.46 1.23 3a11A1 LYS 213 HG3 0.01 0.21 -0.14 -0.04 1.46 1.51 3a11A1 LYS 213 HD2 -0.06 0.06 0.09 -0.04 1.69 1.73 3a11A1 LYS 213 HD3 -0.03 0.18 0.30 -0.04 1.68 2.09 3a11A1 LYS 213 HE2 -0.10 0.03 0.10 -0.04 2.99 2.98 3a11A1 LYS 213 HE3 0.02 -0.08 0.10 -0.04 2.99 2.99 3a11A1 ILE 214 H 0.05 0.69 0.29 -0.55 8.25 8.73 3a11A1 ILE 214 HA 0.09 -0.11 0.23 -0.75 4.18 3.64 3a11A1 ILE 214 HB -0.00 0.18 -0.20 -0.04 1.89 1.82 3a11A1 ILE 214 HG12 0.02 0.08 -0.06 -0.04 1.49 1.49 3a11A1 ILE 214 HG13 0.04 -0.09 -0.15 -0.04 1.21 0.97 3a11A1 ILE 214 HG23 0.00 -0.01 0.05 -0.04 0.93 0.92 3a11A1 ILE 214 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 3a11A1 GLY 215 H 0.05 0.06 0.12 -0.55 8.43 8.11 3a11A1 GLY 215 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 3a11A1 GLY 215 HA3 -0.01 0.24 0.85 -0.51 4.01 4.58 3a11A1 THR 216 H 0.05 0.61 -0.13 -0.55 8.28 8.26 3a11A1 THR 216 HA -0.19 0.07 0.30 -0.75 4.39 3.81 3a11A1 THR 216 HB 0.05 -0.01 -0.06 -0.04 4.32 4.26 3a11A1 THR 216 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 3a11A1 ALA 217 H 0.01 0.05 -0.22 -0.55 8.40 7.69 3a11A1 ALA 217 HA 0.04 0.15 0.41 -0.75 4.34 4.18 3a11A1 ALA 217 HB3 0.05 0.02 -0.14 -0.04 1.41 1.30 3a11A1 LEU 218 H -0.03 0.07 -0.30 -0.55 8.37 7.56 3a11A1 LEU 218 HA -0.01 0.10 0.42 -0.75 4.35 4.09 3a11A1 LEU 218 HB2 -0.06 0.11 0.14 -0.04 1.64 1.79 3a11A1 LEU 218 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.52 3a11A1 LEU 218 HG -0.00 -0.06 0.02 -0.04 1.64 1.55 3a11A1 LEU 218 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 3a11A1 LEU 218 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 3a11A1 ILE 219 H -0.11 0.37 -0.17 -0.55 8.25 7.79 3a11A1 ILE 219 HA -0.06 0.03 0.37 -0.75 4.18 3.77 3a11A1 ILE 219 HB -0.12 0.09 0.10 -0.04 1.89 1.92 3a11A1 ILE 219 HG12 -0.09 -0.01 -0.02 -0.04 1.49 1.33 3a11A1 ILE 219 HG13 -0.20 0.01 0.02 -0.04 1.21 1.00 3a11A1 ILE 219 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.64 3a11A1 ILE 219 HD13 -0.33 -0.02 -0.12 -0.04 0.88 0.37 3a11A1 ALA 220 H -0.03 0.51 -0.09 -0.55 8.40 8.24 3a11A1 ALA 220 HA -0.03 0.08 0.38 -0.75 4.34 4.02 3a11A1 ALA 220 HB3 0.06 0.04 0.09 -0.04 1.41 1.55 3a11A1 LEU 221 H -0.05 0.45 -0.38 -0.55 8.37 7.83 3a11A1 LEU 221 HA -0.70 0.01 0.41 -0.75 4.35 3.31 3a11A1 LEU 221 HB2 -0.05 0.17 0.22 -0.04 1.64 1.94 3a11A1 LEU 221 HB3 -0.09 0.06 0.16 -0.04 1.64 1.74 3a11A1 LEU 221 HG -0.00 -0.03 0.03 -0.04 1.64 1.59 3a11A1 LEU 221 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 3a11A1 LEU 221 HD23 -0.28 -0.00 -0.03 -0.04 0.89 0.53 3a11A1 THR 222 H -0.07 0.54 -0.03 -0.55 8.28 8.18 3a11A1 THR 222 HA -0.00 0.02 0.45 -0.75 4.39 4.11 3a11A1 THR 222 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 3a11A1 THR 222 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.04 3a11A1 ALA 223 H -0.04 0.51 -0.27 -0.55 8.40 8.06 3a11A1 ALA 223 HA 0.04 0.06 0.43 -0.75 4.34 4.12 3a11A1 ALA 223 HB3 -0.01 0.06 0.05 -0.04 1.41 1.46 3a11A1 LYS 224 H -0.13 0.52 -0.15 -0.55 8.42 8.10 3a11A1 LYS 224 HA -0.03 0.03 0.45 -0.75 4.32 4.01 3a11A1 LYS 224 HB2 -0.35 0.16 0.23 -0.04 1.87 1.87 3a11A1 LYS 224 HB3 -0.34 0.02 0.09 -0.04 1.79 1.52 3a11A1 LYS 224 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 3a11A1 LYS 224 HG3 0.09 -0.07 -0.03 -0.04 1.46 1.41 3a11A1 LYS 224 HD2 -0.04 -0.04 -0.11 -0.04 1.69 1.46 3a11A1 LYS 224 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3a11A1 LYS 224 HE2 0.07 0.05 0.03 -0.04 2.99 3.10 3a11A1 LYS 224 HE3 0.14 -0.03 -0.02 -0.04 2.99 3.05 3a11A1 GLU 225 H -0.10 0.38 -0.15 -0.55 8.60 8.18 3a11A1 GLU 225 HA -0.11 -0.01 0.41 -0.75 4.29 3.83 3a11A1 GLU 225 HB2 -0.11 -0.04 0.11 -0.04 2.09 2.00 3a11A1 GLU 225 HB3 -0.04 0.14 0.16 -0.04 1.99 2.21 3a11A1 GLU 225 HG2 -0.38 0.05 -0.13 -0.04 2.34 1.84 3a11A1 GLU 225 HG3 -0.15 -0.06 0.04 -0.04 2.34 2.13 3a11A1 HIS 226 H 0.10 0.32 -0.43 -0.55 8.41 7.86 3a11A1 HIS 226 HA -0.00 0.12 0.78 -0.75 4.63 4.77 3a11A1 HIS 226 HB2 -0.00 0.04 0.05 -0.04 3.26 3.31 3a11A1 HIS 226 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 3a11A1 HIS 226 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 3a11A1 HIS 226 HE1 -0.03 -0.11 -0.04 -0.04 7.75 7.52 3a11A1 ARG 227 H 0.04 0.30 -0.36 -0.55 8.46 7.88 3a11A1 ARG 227 HA 0.07 -0.00 0.30 -0.75 4.34 3.95 3a11A1 ARG 227 HB2 0.07 0.17 0.15 -0.04 1.90 2.25 3a11A1 ARG 227 HB3 0.08 -0.10 0.19 -0.04 1.80 1.93 3a11A1 ARG 227 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 3a11A1 ARG 227 HG3 0.02 0.03 -0.32 -0.04 1.67 1.35 3a11A1 ARG 227 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 3a11A1 ARG 227 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 3a11A1 VAL 228 H 0.08 0.66 -0.02 -0.55 8.24 8.41 3a11A1 VAL 228 HA 0.14 0.19 0.81 -0.75 4.13 4.52 3a11A1 VAL 228 HB 0.06 -0.17 0.06 -0.04 2.12 2.03 3a11A1 VAL 228 HG13 0.08 0.02 -0.46 -0.04 0.97 0.57 3a11A1 VAL 228 HG23 0.08 0.04 -0.14 -0.04 0.95 0.88 3a11A1 TRP 229 H 0.33 0.27 0.18 -0.55 7.97 8.20 3a11A1 TRP 229 HA 0.03 -0.05 0.36 -0.75 4.62 4.20 3a11A1 TRP 229 HB2 0.02 0.06 0.20 -0.04 3.23 3.48 3a11A1 TRP 229 HB3 0.02 0.03 0.23 -0.04 3.23 3.48 3a11A1 TRP 229 HD1 0.02 -0.00 -0.11 -0.04 7.22 7.09 3a11A1 TRP 229 HE1 0.02 -0.02 -0.10 -0.04 10.20 10.06 3a11A1 TRP 229 HE3 0.03 0.04 0.01 -0.04 7.59 7.63 3a11A1 TRP 229 HZ2 0.02 -0.02 -0.11 -0.04 7.44 7.28 3a11A1 TRP 229 HZ3 0.03 -0.00 -0.00 -0.04 7.13 7.11 3a11A1 TRP 229 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.13 3a11A1 THR 230 H -0.50 0.08 0.26 -0.55 8.28 7.56 3a11A1 THR 230 HA -0.10 0.20 1.09 -0.75 4.39 4.83 3a11A1 THR 230 HB -0.18 -0.12 0.22 -0.04 4.32 4.20 3a11A1 THR 230 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 3a11A1 MET 231 H -0.08 0.82 0.42 -0.55 8.47 9.08 3a11A1 MET 231 HA -0.19 0.26 1.19 -0.75 4.52 5.03 3a11A1 MET 231 HB2 0.03 -0.03 0.09 -0.04 2.15 2.20 3a11A1 MET 231 HB3 0.02 -0.03 -0.07 -0.04 2.03 1.90 3a11A1 MET 231 HG2 -0.12 -0.01 -0.24 -0.04 2.63 2.23 3a11A1 MET 231 HG3 0.07 0.04 -0.24 -0.04 2.56 2.38 3a11A1 MET 231 HE3 0.20 0.03 -0.16 -0.04 2.10 2.13 3a11A1 ILE 232 H -0.08 0.67 0.40 -0.55 8.25 8.69 3a11A1 ILE 232 HA -0.04 0.23 1.05 -0.75 4.18 4.68 3a11A1 ILE 232 HB -0.08 -0.02 0.07 -0.04 1.89 1.82 3a11A1 ILE 232 HG12 -0.09 0.03 -0.21 -0.04 1.49 1.18 3a11A1 ILE 232 HG13 -0.09 -0.03 -0.13 -0.04 1.21 0.93 3a11A1 ILE 232 HG23 -0.08 0.01 -0.37 -0.04 0.93 0.45 3a11A1 ILE 232 HD13 -0.04 0.05 -0.16 -0.04 0.88 0.68 3a11A1 ALA 233 H -0.01 0.74 0.31 -0.55 8.40 8.89 3a11A1 ALA 233 HA 0.01 0.20 0.83 -0.75 4.34 4.62 3a11A1 ALA 233 HB3 0.01 -0.03 -0.13 -0.04 1.41 1.22 3a11A1 ALA 234 H 0.01 0.74 0.16 -0.55 8.40 8.77 3a11A1 ALA 234 HA -0.04 -0.06 0.64 -0.75 4.34 4.12 3a11A1 ALA 234 HB3 -0.05 0.03 -0.30 -0.04 1.41 1.04 3a11A1 GLU 235 H -0.13 0.09 0.10 -0.55 8.60 8.12 3a11A1 GLU 235 HA -0.16 0.01 0.57 -0.75 4.29 3.96 3a11A1 GLU 235 HB2 -0.80 -0.00 0.04 -0.04 2.09 1.28 3a11A1 GLU 235 HB3 -1.00 0.01 0.08 -0.04 1.99 1.04 3a11A1 GLU 235 HG2 -0.17 0.07 0.03 -0.04 2.34 2.23 3a11A1 GLU 235 HG3 -0.14 0.04 -0.04 -0.04 2.34 2.17 3a11A1 THR 236 H -0.15 0.10 0.19 -0.55 8.28 7.87 3a11A1 THR 236 HA -0.23 0.14 0.31 -0.75 4.39 3.85 3a11A1 THR 236 HB -0.02 0.11 -0.00 -0.04 4.32 4.37 3a11A1 THR 236 HG23 -0.19 -0.00 0.06 -0.04 1.22 1.05 3a11A1 TYR 237 H -0.35 0.00 -0.34 -0.55 8.29 7.05 3a11A1 TYR 237 HA 0.04 0.26 0.52 -0.75 4.56 4.62 3a11A1 TYR 237 HB2 0.14 0.02 0.19 -0.04 3.06 3.38 3a11A1 TYR 237 HB3 0.46 0.08 0.01 -0.04 2.98 3.50 3a11A1 TYR 237 HD2 0.08 0.02 -0.09 -0.04 7.15 7.13 3a11A1 TYR 237 HE2 -0.09 -0.04 -0.15 -0.04 6.85 6.53 3a11A1 LYS 238 H 0.12 0.47 -0.61 -0.55 8.42 7.84 3a11A1 LYS 238 HA 0.00 0.10 0.72 -0.75 4.32 4.38 3a11A1 LYS 238 HB2 -0.02 0.25 -0.02 -0.04 1.87 2.04 3a11A1 LYS 238 HB3 -0.09 -0.10 -0.08 -0.04 1.79 1.47 3a11A1 LYS 238 HG2 -0.04 0.16 0.07 -0.04 1.46 1.60 3a11A1 LYS 238 HG3 -0.03 -0.12 -0.10 -0.04 1.46 1.17 3a11A1 LYS 238 HD2 -0.09 -0.24 0.06 -0.04 1.69 1.37 3a11A1 LYS 238 HD3 -0.08 0.11 -0.14 -0.04 1.68 1.53 3a11A1 LYS 238 HE2 -0.02 0.08 0.17 -0.04 2.99 3.17 3a11A1 LYS 238 HE3 0.01 -0.14 0.09 -0.04 2.99 2.90 3a11A1 PHE 239 H 0.41 0.35 -0.15 -0.55 8.34 8.39 3a11A1 PHE 239 HA -0.05 0.03 0.59 -0.75 4.62 4.45 3a11A1 PHE 239 HB2 0.10 0.16 0.14 -0.04 3.15 3.51 3a11A1 PHE 239 HB3 -0.00 0.03 -0.13 -0.04 3.06 2.92 3a11A1 PHE 239 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 3a11A1 PHE 239 HE2 -0.05 0.00 -0.22 -0.04 7.38 7.07 3a11A1 PHE 239 HZ -0.06 0.03 -0.16 -0.04 7.32 7.09 3a11A1 HIS 240 H 0.01 0.85 0.39 -0.55 8.41 9.11 3a11A1 HIS 240 HA -0.12 0.24 0.80 -0.75 4.63 4.80 3a11A1 HIS 240 HB2 -0.10 0.04 0.06 -0.04 3.26 3.22 3a11A1 HIS 240 HB3 -0.12 -0.18 -0.01 -0.04 3.20 2.85 3a11A1 HIS 240 HD2 -0.06 -0.08 -0.05 -0.04 6.97 6.74 3a11A1 HIS 240 HE1 0.06 0.10 0.05 -0.04 7.75 7.91 3a11A1 PRO 241 HA -0.70 0.10 0.54 -0.51 4.44 3.87 3a11A1 PRO 241 HB2 -0.92 0.03 0.02 -0.04 2.28 1.37 3a11A1 PRO 241 HB3 -1.79 0.03 0.02 -0.04 2.02 0.24 3a11A1 PRO 241 HG2 -0.39 0.01 -0.01 -0.04 2.03 1.59 3a11A1 PRO 241 HG3 -0.31 0.08 0.01 -0.04 2.03 1.77 3a11A1 PRO 241 HD2 -0.37 0.10 0.21 -0.04 3.68 3.58 3a11A1 PRO 241 HD3 -0.23 0.21 0.11 -0.04 3.65 3.71 3a11A1 GLU 242 H -0.34 0.03 -0.36 -0.55 8.60 7.39 3a11A1 GLU 242 HA -0.14 0.12 0.43 -0.75 4.29 3.95 3a11A1 GLU 242 HB2 -0.13 -0.03 -0.01 -0.04 2.09 1.88 3a11A1 GLU 242 HB3 -0.07 0.08 -0.00 -0.04 1.99 1.96 3a11A1 GLU 242 HG2 -0.07 0.03 -0.02 -0.04 2.34 2.23 3a11A1 GLU 242 HG3 -0.09 0.01 0.03 -0.04 2.34 2.25 3a11A1 THR 243 H -0.05 0.22 0.18 -0.55 8.28 8.08 3a11A1 THR 243 HA -0.05 0.11 0.93 -0.75 4.39 4.62 3a11A1 THR 243 HB -0.02 0.01 0.01 -0.04 4.32 4.28 3a11A1 THR 243 HG23 -0.02 -0.19 0.13 -0.04 1.22 1.10 3a11A1 MET 244 H -0.03 -0.01 0.20 -0.55 8.47 8.07 3a11A1 MET 244 HA -0.02 0.29 0.79 -0.75 4.52 4.83 3a11A1 MET 244 HB2 -0.04 -0.05 -0.03 -0.04 2.15 1.99 3a11A1 MET 244 HB3 -0.03 0.07 0.04 -0.04 2.03 2.07 3a11A1 MET 244 HG2 -0.05 -0.11 -0.36 -0.04 2.63 2.07 3a11A1 MET 244 HG3 -0.05 -0.02 -0.16 -0.04 2.56 2.29 3a11A1 MET 244 HE3 -0.03 -0.01 -0.24 -0.04 2.10 1.79 3a11A1 LEU 245 H -0.02 -0.17 0.15 -0.55 8.37 7.77 3a11A1 LEU 245 HA -0.02 0.17 0.53 -0.75 4.35 4.28 3a11A1 LEU 245 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 3a11A1 LEU 245 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 3a11A1 LEU 245 HG -0.03 -0.22 0.07 -0.04 1.64 1.43 3a11A1 LEU 245 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 3a11A1 LEU 245 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 3a11A1 GLY 246 H -0.01 -0.13 -0.36 -0.55 8.43 7.39 3a11A1 GLY 246 HA2 -0.00 0.17 0.55 -0.51 4.01 4.22 3a11A1 GLY 246 HA3 -0.00 -0.07 0.28 -0.51 4.01 3.71 3a11A1 GLN 247 H 0.00 0.05 0.03 -0.55 8.47 8.00 3a11A1 GLN 247 HA 0.00 0.03 0.31 -0.75 4.36 3.95 3a11A1 GLN 247 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 3a11A1 GLN 247 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.93 3a11A1 GLN 247 HG2 -0.00 0.13 -0.22 -0.04 2.40 2.27 3a11A1 GLN 247 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 3a11A1 GLN 247 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 3a11A1 GLN 247 HE22 -0.00 0.06 -0.09 -0.04 7.69 7.61 3a11A1 LEU 248 H -0.00 0.07 0.12 -0.55 8.37 8.02 3a11A1 LEU 248 HA -0.00 0.13 0.47 -0.75 4.35 4.19 3a11A1 LEU 248 HB2 0.00 0.01 0.13 -0.04 1.64 1.75 3a11A1 LEU 248 HB3 -0.00 -0.04 0.14 -0.04 1.64 1.70 3a11A1 LEU 248 HG 0.00 -0.02 -0.16 -0.04 1.64 1.42 3a11A1 LEU 248 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 3a11A1 LEU 248 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3a11A1 VAL 249 H -0.00 0.24 0.18 -0.55 8.24 8.11 3a11A1 VAL 249 HA -0.00 0.18 0.96 -0.75 4.13 4.50 3a11A1 VAL 249 HB 0.00 -0.03 -0.11 -0.04 2.12 1.94 3a11A1 VAL 249 HG13 -0.00 0.04 -0.25 -0.04 0.97 0.71 3a11A1 VAL 249 HG23 -0.01 0.01 0.08 -0.04 0.95 1.00 3a11A1 GLU 250 H -0.01 0.26 0.07 -0.55 8.60 8.38 3a11A1 GLU 250 HA 0.01 0.08 0.84 -0.75 4.29 4.46 3a11A1 GLU 250 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.94 3a11A1 GLU 250 HB3 -0.04 0.02 0.10 -0.04 1.99 2.02 3a11A1 GLU 250 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 3a11A1 GLU 250 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 3a11A1 ILE 251 H 0.07 0.07 0.03 -0.55 8.25 7.87 3a11A1 ILE 251 HA 0.05 0.12 0.39 -0.75 4.18 3.98 3a11A1 ILE 251 HB 0.36 -0.05 0.02 -0.04 1.89 2.18 3a11A1 ILE 251 HG12 0.06 0.06 -0.10 -0.04 1.49 1.47 3a11A1 ILE 251 HG13 0.08 0.01 -0.05 -0.04 1.21 1.20 3a11A1 ILE 251 HG23 0.27 0.03 0.07 -0.04 0.93 1.26 3a11A1 ILE 251 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 3a11A1 GLU 252 H 0.06 0.07 0.12 -0.55 8.60 8.30 3a11A1 GLU 252 HA -0.05 0.06 0.34 -0.75 4.29 3.89 3a11A1 GLU 252 HB2 -0.07 0.13 -0.04 -0.04 2.09 2.07 3a11A1 GLU 252 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 3a11A1 GLU 252 HG2 0.12 -0.03 0.06 -0.04 2.34 2.46 3a11A1 GLU 252 HG3 -0.18 -0.11 -0.03 -0.04 2.34 1.98 3a11A1 MET 253 H -0.09 0.19 0.21 -0.55 8.47 8.24 3a11A1 MET 253 HA -0.13 0.08 0.77 -0.75 4.52 4.49 3a11A1 MET 253 HB2 -0.13 -0.02 0.13 -0.04 2.15 2.09 3a11A1 MET 253 HB3 -0.16 0.03 0.01 -0.04 2.03 1.88 3a11A1 MET 253 HG2 -0.16 0.02 -0.09 -0.04 2.63 2.36 3a11A1 MET 253 HG3 -0.27 0.01 -0.01 -0.04 2.56 2.25 3a11A1 MET 253 HE3 -0.31 -0.01 -0.06 -0.04 2.10 1.67 3a11A1 ARG 254 H -0.10 0.70 0.24 -0.55 8.46 8.75 3a11A1 ARG 254 HA -0.07 0.17 0.97 -0.75 4.34 4.65 3a11A1 ARG 254 HB2 -0.10 0.13 0.03 -0.04 1.90 1.93 3a11A1 ARG 254 HB3 -0.08 -0.06 0.10 -0.04 1.80 1.72 3a11A1 ARG 254 HG2 -0.11 0.02 -0.12 -0.04 1.67 1.42 3a11A1 ARG 254 HG3 -0.18 -0.04 -0.21 -0.04 1.67 1.21 3a11A1 ARG 254 HD2 -0.17 0.02 -0.02 -0.04 3.22 3.01 3a11A1 ARG 254 HD3 -0.10 0.01 0.00 -0.04 3.22 3.09 3a11A1 ASP 255 H -0.05 0.10 0.14 -0.55 8.40 8.05 3a11A1 ASP 255 HA -0.03 0.14 0.42 -0.75 4.63 4.41 3a11A1 ASP 255 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 3a11A1 ASP 255 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 3a11A1 PRO 256 HA -0.01 0.09 0.42 -0.51 4.44 4.42 3a11A1 PRO 256 HB2 -0.03 0.01 0.10 -0.04 2.28 2.31 3a11A1 PRO 256 HB3 0.00 0.07 0.18 -0.04 2.02 2.23 3a11A1 PRO 256 HG2 0.02 0.02 0.15 -0.04 2.03 2.17 3a11A1 PRO 256 HG3 0.03 0.19 0.21 -0.04 2.03 2.42 3a11A1 PRO 256 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 3a11A1 PRO 256 HD3 -0.02 0.19 0.24 -0.04 3.65 4.03 3a11A1 THR 257 H -0.04 0.09 -0.28 -0.55 8.28 7.50 3a11A1 THR 257 HA -0.08 0.54 0.25 -0.75 4.39 4.34 3a11A1 THR 257 HB -0.04 -0.12 0.07 -0.04 4.32 4.20 3a11A1 THR 257 HG23 -0.06 0.02 0.02 -0.04 1.22 1.17 3a11A1 GLU 258 H -0.04 0.43 -0.62 -0.55 8.60 7.83 3a11A1 GLU 258 HA -0.00 0.06 0.42 -0.75 4.29 4.01 3a11A1 GLU 258 HB2 -0.05 0.05 -0.04 -0.04 2.09 2.01 3a11A1 GLU 258 HB3 -0.04 -0.08 -0.05 -0.04 1.99 1.78 3a11A1 GLU 258 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 3a11A1 GLU 258 HG3 -0.04 0.19 0.04 -0.04 2.34 2.49 3a11A1 VAL 259 H -0.05 0.35 -0.19 -0.55 8.24 7.80 3a11A1 VAL 259 HA -0.08 0.02 0.59 -0.75 4.13 3.91 3a11A1 VAL 259 HB -0.05 0.11 0.17 -0.04 2.12 2.31 3a11A1 VAL 259 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.80 3a11A1 VAL 259 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 3a11A1 ILE 260 H -0.11 0.48 0.08 -0.55 8.25 8.15 3a11A1 ILE 260 HA -0.11 0.20 0.87 -0.75 4.18 4.39 3a11A1 ILE 260 HB -0.45 -0.03 0.06 -0.04 1.89 1.43 3a11A1 ILE 260 HG12 -0.15 -0.09 -0.23 -0.04 1.49 0.98 3a11A1 ILE 260 HG13 -0.69 0.00 -0.08 -0.04 1.21 0.40 3a11A1 ILE 260 HG23 -0.82 0.02 -0.17 -0.04 0.93 -0.07 3a11A1 ILE 260 HD13 0.05 0.06 -0.09 -0.04 0.88 0.86 3a11A1 PRO 261 HA -0.05 0.16 0.44 -0.51 4.44 4.48 3a11A1 PRO 261 HB2 -0.04 -0.17 0.03 -0.04 2.28 2.06 3a11A1 PRO 261 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 3a11A1 PRO 261 HG2 0.02 0.02 0.06 -0.04 2.03 2.10 3a11A1 PRO 261 HG3 0.03 0.17 0.03 -0.04 2.03 2.21 3a11A1 PRO 261 HD2 -0.05 0.02 0.15 -0.04 3.68 3.76 3a11A1 PRO 261 HD3 0.00 0.35 0.10 -0.04 3.65 4.06 3a11A1 GLU 262 H -0.05 0.16 0.18 -0.55 8.60 8.34 3a11A1 GLU 262 HA -0.09 0.11 0.37 -0.75 4.29 3.93 3a11A1 GLU 262 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 3a11A1 GLU 262 HB3 -0.04 -0.06 0.14 -0.04 1.99 1.99 3a11A1 GLU 262 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 3a11A1 GLU 262 HG3 -0.03 0.03 -0.22 -0.04 2.34 2.08 3a11A1 ASP 263 H -0.04 0.07 -0.12 -0.55 8.40 7.76 3a11A1 ASP 263 HA -0.03 0.09 0.35 -0.75 4.63 4.28 3a11A1 ASP 263 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.64 3a11A1 ASP 263 HB3 -0.01 0.08 -0.08 -0.04 2.70 2.64 3a11A1 GLU 264 H -0.07 0.05 -0.22 -0.55 8.60 7.82 3a11A1 GLU 264 HA -0.00 0.06 0.36 -0.75 4.29 3.96 3a11A1 GLU 264 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.01 3a11A1 GLU 264 HB3 -0.20 0.10 -0.03 -0.04 1.99 1.81 3a11A1 GLU 264 HG2 0.13 0.02 -0.07 -0.04 2.34 2.38 3a11A1 GLU 264 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 3a11A1 LEU 265 H -0.24 0.61 -0.29 -0.55 8.37 7.91 3a11A1 LEU 265 HA -0.82 -0.00 0.30 -0.75 4.35 3.07 3a11A1 LEU 265 HB2 -0.32 0.20 -0.12 -0.04 1.64 1.36 3a11A1 LEU 265 HB3 -0.18 0.03 0.02 -0.04 1.64 1.47 3a11A1 LEU 265 HG -0.15 0.00 -0.04 -0.04 1.64 1.40 3a11A1 LEU 265 HD13 -0.53 -0.02 0.02 -0.04 0.93 0.36 3a11A1 LEU 265 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 3a11A1 LYS 266 H -0.08 0.47 -0.26 -0.55 8.42 8.00 3a11A1 LYS 266 HA 0.01 0.15 0.75 -0.75 4.32 4.47 3a11A1 LYS 266 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 3a11A1 LYS 266 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 3a11A1 LYS 266 HG2 -0.03 0.28 0.13 -0.04 1.46 1.79 3a11A1 LYS 266 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 3a11A1 LYS 266 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3a11A1 LYS 266 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3a11A1 LYS 266 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3a11A1 LYS 266 HE3 -0.02 -0.07 -0.18 -0.04 2.99 2.69 3a11A1 THR 267 H 0.03 0.39 -0.55 -0.55 8.28 7.61 3a11A1 THR 267 HA 0.11 0.06 0.67 -0.75 4.39 4.48 3a11A1 THR 267 HB 0.13 0.33 0.22 -0.04 4.32 4.95 3a11A1 THR 267 HG23 0.36 -0.05 -0.03 -0.04 1.22 1.46 3a11A1 TRP 268 H 0.26 0.25 -0.27 -0.55 7.97 7.66 3a11A1 TRP 268 HA -0.00 0.16 0.88 -0.75 4.62 4.90 3a11A1 TRP 268 HB2 0.00 0.18 0.11 -0.04 3.23 3.48 3a11A1 TRP 268 HB3 -0.00 0.04 0.02 -0.04 3.23 3.25 3a11A1 TRP 268 HD1 0.00 -0.05 -0.56 -0.04 7.22 6.57 3a11A1 TRP 268 HE1 0.01 -0.05 -0.10 -0.04 10.20 10.01 3a11A1 TRP 268 HE3 -0.01 0.06 -0.07 -0.04 7.59 7.53 3a11A1 TRP 268 HZ2 0.01 -0.03 -0.06 -0.04 7.44 7.32 3a11A1 TRP 268 HZ3 -0.01 -0.03 -0.10 -0.04 7.13 6.95 3a11A1 TRP 268 HH2 -0.00 -0.03 -0.06 -0.04 7.19 7.06 3a11A1 PRO 269 HA 0.06 0.03 0.44 -0.51 4.44 4.46 3a11A1 PRO 269 HB2 0.01 -0.02 0.01 -0.04 2.28 2.23 3a11A1 PRO 269 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 3a11A1 PRO 269 HG2 -0.09 0.03 0.07 -0.04 2.03 1.99 3a11A1 PRO 269 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 3a11A1 PRO 269 HD2 -0.11 0.08 0.20 -0.04 3.68 3.80 3a11A1 PRO 269 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 3a11A1 LYS 270 H 0.05 0.11 0.18 -0.55 8.42 8.20 3a11A1 LYS 270 HA 0.07 0.19 0.41 -0.75 4.32 4.24 3a11A1 LYS 270 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 3a11A1 LYS 270 HB3 0.04 0.05 0.15 -0.04 1.79 1.98 3a11A1 LYS 270 HG2 0.03 -0.11 0.12 -0.04 1.46 1.45 3a11A1 LYS 270 HG3 0.02 0.01 -0.11 -0.04 1.46 1.35 3a11A1 LYS 270 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 3a11A1 LYS 270 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 3a11A1 LYS 270 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3a11A1 LYS 270 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3a11A1 ASN 271 H 0.03 0.02 -0.31 -0.55 8.53 7.73 3a11A1 ASN 271 HA 0.03 0.20 0.64 -0.75 4.76 4.87 3a11A1 ASN 271 HB2 -0.00 0.01 0.16 -0.04 2.88 3.01 3a11A1 ASN 271 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 3a11A1 ASN 271 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 3a11A1 ASN 271 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 3a11A1 ILE 272 H 0.08 0.44 -0.61 -0.55 8.25 7.61 3a11A1 ILE 272 HA 0.01 0.11 0.86 -0.75 4.18 4.41 3a11A1 ILE 272 HB 0.25 0.16 0.07 -0.04 1.89 2.33 3a11A1 ILE 272 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.36 3a11A1 ILE 272 HG13 -0.00 -0.11 -0.23 -0.04 1.21 0.83 3a11A1 ILE 272 HG23 0.23 -0.02 -0.21 -0.04 0.93 0.88 3a11A1 ILE 272 HD13 -0.21 -0.00 -0.00 -0.04 0.88 0.62 3a11A1 GLU 273 H -0.04 0.18 0.08 -0.55 8.60 8.27 3a11A1 GLU 273 HA 0.09 0.20 0.89 -0.75 4.29 4.71 3a11A1 GLU 273 HB2 -0.10 -0.02 0.07 -0.04 2.09 2.00 3a11A1 GLU 273 HB3 0.17 -0.01 -0.08 -0.04 1.99 2.02 3a11A1 GLU 273 HG2 0.11 0.06 -0.03 -0.04 2.34 2.43 3a11A1 GLU 273 HG3 0.05 0.02 -0.24 -0.04 2.34 2.13 3a11A1 VAL 274 H 0.11 0.20 0.09 -0.55 8.24 8.10 3a11A1 VAL 274 HA 0.09 0.15 0.84 -0.75 4.13 4.46 3a11A1 VAL 274 HB 0.02 -0.03 0.19 -0.04 2.12 2.26 3a11A1 VAL 274 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 3a11A1 VAL 274 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 3a11A1 TRP 275 H 0.20 0.21 0.13 -0.55 7.97 7.97 3a11A1 TRP 275 HA -0.01 0.09 0.68 -0.75 4.62 4.63 3a11A1 TRP 275 HB2 0.00 0.01 0.15 -0.04 3.23 3.35 3a11A1 TRP 275 HB3 -0.01 -0.00 -0.01 -0.04 3.23 3.17 3a11A1 TRP 275 HD1 0.00 -0.01 -0.48 -0.04 7.22 6.69 3a11A1 TRP 275 HE1 0.01 0.01 -0.08 -0.04 10.20 10.09 3a11A1 TRP 275 HE3 0.00 -0.02 0.00 -0.04 7.59 7.53 3a11A1 TRP 275 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 3a11A1 TRP 275 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 3a11A1 TRP 275 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 3a11A1 ASN 276 H 0.04 0.15 0.08 -0.55 8.53 8.25 3a11A1 ASN 276 HA 0.03 0.24 0.92 -0.75 4.76 5.20 3a11A1 ASN 276 HB2 0.00 0.00 -0.22 -0.04 2.88 2.63 3a11A1 ASN 276 HB3 -0.03 0.23 0.02 -0.04 2.79 2.97 3a11A1 ASN 276 HD21 -0.07 -0.06 -0.11 -0.04 7.03 6.75 3a11A1 ASN 276 HD22 -0.05 0.17 -0.44 -0.04 7.74 7.38 3a11A1 PRO 277 HA -0.11 0.13 0.68 -0.51 4.44 4.62 3a11A1 PRO 277 HB2 -0.03 0.14 0.06 -0.04 2.28 2.41 3a11A1 PRO 277 HB3 -0.05 0.03 0.11 -0.04 2.02 2.08 3a11A1 PRO 277 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 3a11A1 PRO 277 HG3 0.06 0.03 0.04 -0.04 2.03 2.12 3a11A1 PRO 277 HD2 0.06 0.21 0.01 -0.04 3.68 3.92 3a11A1 PRO 277 HD3 0.09 0.06 -0.11 -0.04 3.65 3.65 3a11A1 ALA 278 H -0.25 0.48 0.28 -0.55 8.40 8.37 3a11A1 ALA 278 HA -0.32 0.10 0.58 -0.75 4.34 3.95 3a11A1 ALA 278 HB3 -0.89 -0.01 0.03 -0.04 1.41 0.50 3a11A1 PHE 279 H -0.19 0.18 0.03 -0.55 8.34 7.81 3a11A1 PHE 279 HA 0.01 0.16 0.90 -0.75 4.62 4.93 3a11A1 PHE 279 HB2 -0.02 -0.01 -0.09 -0.04 3.15 2.99 3a11A1 PHE 279 HB3 -0.01 0.05 0.07 -0.04 3.06 3.13 3a11A1 PHE 279 HD2 -0.01 -0.02 -0.39 -0.04 7.28 6.82 3a11A1 PHE 279 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.24 3a11A1 PHE 279 HZ -0.02 0.03 -0.05 -0.04 7.32 7.25 3a11A1 ASP 280 H 0.18 0.55 0.31 -0.55 8.40 8.89 3a11A1 ASP 280 HA 0.07 0.17 0.55 -0.75 4.63 4.67 3a11A1 ASP 280 HB2 0.05 0.06 0.14 -0.04 2.71 2.91 3a11A1 ASP 280 HB3 0.06 0.10 0.00 -0.04 2.70 2.82 3a11A1 VAL 281 H 0.03 0.22 0.15 -0.55 8.24 8.08 3a11A1 VAL 281 HA -0.01 0.32 1.18 -0.75 4.13 4.86 3a11A1 VAL 281 HB -0.01 0.02 0.07 -0.04 2.12 2.16 3a11A1 VAL 281 HG13 -0.05 -0.00 -0.34 -0.04 0.97 0.54 3a11A1 VAL 281 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 3a11A1 THR 282 H -0.04 0.63 0.26 -0.55 8.28 8.58 3a11A1 THR 282 HA 0.02 0.15 0.75 -0.75 4.39 4.55 3a11A1 THR 282 HB -0.04 -0.08 0.16 -0.04 4.32 4.32 3a11A1 THR 282 HG23 0.05 0.08 -0.13 -0.04 1.22 1.18 3a11A1 PRO 283 HA -0.15 0.07 0.40 -0.51 4.44 4.25 3a11A1 PRO 283 HB2 -0.69 -0.07 0.01 -0.04 2.28 1.48 3a11A1 PRO 283 HB3 -0.29 0.07 0.09 -0.04 2.02 1.85 3a11A1 PRO 283 HG2 -0.56 0.08 0.06 -0.04 2.03 1.57 3a11A1 PRO 283 HG3 -0.19 0.07 0.06 -0.04 2.03 1.93 3a11A1 PRO 283 HD2 -0.28 0.10 0.17 -0.04 3.68 3.63 3a11A1 PRO 283 HD3 -0.04 0.23 0.33 -0.04 3.65 4.13 3a11A1 PRO 284 HA -0.08 0.22 0.41 -0.51 4.44 4.48 3a11A1 PRO 284 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 3a11A1 PRO 284 HB3 -0.05 0.01 -0.30 -0.04 2.02 1.64 3a11A1 PRO 284 HG2 -0.06 0.02 0.00 -0.04 2.03 1.95 3a11A1 PRO 284 HG3 -0.04 0.05 -0.08 -0.04 2.03 1.92 3a11A1 PRO 284 HD2 -0.12 0.06 0.16 -0.04 3.68 3.75 3a11A1 PRO 284 HD3 -0.09 0.01 0.00 -0.04 3.65 3.54 3a11A1 GLU 285 H -0.19 0.01 -0.41 -0.55 8.60 7.45 3a11A1 GLU 285 HA -0.01 0.13 0.38 -0.75 4.29 4.04 3a11A1 GLU 285 HB2 -0.35 -0.05 -0.05 -0.04 2.09 1.61 3a11A1 GLU 285 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 3a11A1 GLU 285 HG2 -0.05 0.03 0.00 -0.04 2.34 2.28 3a11A1 GLU 285 HG3 -0.03 0.04 0.01 -0.04 2.34 2.31 3a11A1 TYR 286 H -0.13 0.37 -0.47 -0.55 8.29 7.51 3a11A1 TYR 286 HA -0.04 0.22 0.77 -0.75 4.56 4.75 3a11A1 TYR 286 HB2 -0.04 -0.01 -0.04 -0.04 3.06 2.93 3a11A1 TYR 286 HB3 -0.04 0.07 0.03 -0.04 2.98 2.99 3a11A1 TYR 286 HD2 -0.02 0.07 -0.31 -0.04 7.15 6.85 3a11A1 TYR 286 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.75 3a11A1 VAL 287 H -0.02 0.44 -0.46 -0.55 8.24 7.66 3a11A1 VAL 287 HA -0.11 0.12 0.89 -0.75 4.13 4.28 3a11A1 VAL 287 HB -0.08 0.09 0.12 -0.04 2.12 2.20 3a11A1 VAL 287 HG13 -0.13 -0.03 -0.25 -0.04 0.97 0.53 3a11A1 VAL 287 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.58 3a11A1 ASP 288 H -0.37 0.33 0.24 -0.55 8.40 8.04 3a11A1 ASP 288 HA -0.32 0.08 0.59 -0.75 4.63 4.22 3a11A1 ASP 288 HB2 -1.40 0.19 0.26 -0.04 2.71 1.72 3a11A1 ASP 288 HB3 -2.04 -0.02 0.03 -0.04 2.70 0.63 3a11A1 VAL 289 H -0.37 0.39 0.27 -0.55 8.24 7.98 3a11A1 VAL 289 HA -0.13 0.20 0.72 -0.75 4.13 4.17 3a11A1 VAL 289 HB 0.02 -0.01 -0.08 -0.04 2.12 2.01 3a11A1 VAL 289 HG13 0.10 -0.01 -0.30 -0.04 0.97 0.72 3a11A1 VAL 289 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 3a11A1 ILE 290 H -0.05 0.74 0.31 -0.55 8.25 8.70 3a11A1 ILE 290 HA -0.04 0.17 1.03 -0.75 4.18 4.58 3a11A1 ILE 290 HB 0.06 0.00 0.04 -0.04 1.89 1.96 3a11A1 ILE 290 HG12 -0.10 -0.00 -0.14 -0.04 1.49 1.21 3a11A1 ILE 290 HG13 -0.08 0.02 -0.23 -0.04 1.21 0.88 3a11A1 ILE 290 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 3a11A1 ILE 290 HD13 -0.14 -0.00 -0.10 -0.04 0.88 0.61 3a11A1 ILE 291 H 0.01 0.85 0.31 -0.55 8.25 8.87 3a11A1 ILE 291 HA -0.00 0.15 0.75 -0.75 4.18 4.32 3a11A1 ILE 291 HB 0.04 -0.16 0.12 -0.04 1.89 1.85 3a11A1 ILE 291 HG12 0.08 0.08 -0.23 -0.04 1.49 1.38 3a11A1 ILE 291 HG13 0.04 -0.03 -0.27 -0.04 1.21 0.91 3a11A1 ILE 291 HG23 0.11 0.01 -0.19 -0.04 0.93 0.82 3a11A1 ILE 291 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 3a11A1 THR 292 H -0.08 0.65 0.17 -0.55 8.28 8.48 3a11A1 THR 292 HA 0.00 0.34 0.89 -0.75 4.39 4.87 3a11A1 THR 292 HB -0.09 -0.24 0.18 -0.04 4.32 4.13 3a11A1 THR 292 HG23 0.02 0.08 -0.14 -0.04 1.22 1.14 3a11A1 GLU 293 H -0.04 0.02 0.16 -0.55 8.60 8.20 3a11A1 GLU 293 HA 0.14 0.12 0.33 -0.75 4.29 4.13 3a11A1 GLU 293 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 3a11A1 GLU 293 HB3 -0.01 -0.11 0.15 -0.04 1.99 1.98 3a11A1 GLU 293 HG2 -0.01 0.14 -0.30 -0.04 2.34 2.13 3a11A1 GLU 293 HG3 -0.02 0.11 -0.06 -0.04 2.34 2.33 3a11A1 ARG 294 H -0.09 -0.05 -0.33 -0.55 8.46 7.44 3a11A1 ARG 294 HA 0.03 0.20 0.67 -0.75 4.34 4.47 3a11A1 ARG 294 HB2 -0.13 0.04 -0.10 -0.04 1.90 1.67 3a11A1 ARG 294 HB3 -0.06 0.06 0.07 -0.04 1.80 1.83 3a11A1 ARG 294 HG2 -0.05 -0.21 -0.08 -0.04 1.67 1.28 3a11A1 ARG 294 HG3 -0.10 -0.01 -0.02 -0.04 1.67 1.50 3a11A1 ARG 294 HD2 -0.03 0.06 -0.03 -0.04 3.22 3.18 3a11A1 ARG 294 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.19 3a11A1 GLY 295 H -0.40 0.23 -0.38 -0.55 8.43 7.32 3a11A1 GLY 295 HA2 -2.10 0.05 0.22 -0.51 4.01 1.67 3a11A1 GLY 295 HA3 -0.68 0.25 0.83 -0.51 4.01 3.90 3a11A1 ILE 296 H -0.32 0.17 0.14 -0.55 8.25 7.68 3a11A1 ILE 296 HA -0.09 0.21 0.85 -0.75 4.18 4.40 3a11A1 ILE 296 HB -0.01 -0.00 0.10 -0.04 1.89 1.94 3a11A1 ILE 296 HG12 0.03 -0.04 -0.14 -0.04 1.49 1.31 3a11A1 ILE 296 HG13 -0.01 -0.08 -0.06 -0.04 1.21 1.02 3a11A1 ILE 296 HG23 0.07 0.00 -0.20 -0.04 0.93 0.75 3a11A1 ILE 296 HD13 0.14 0.06 -0.10 -0.04 0.88 0.94 3a11A1 ILE 297 H -0.04 0.55 0.37 -0.55 8.25 8.57 3a11A1 ILE 297 HA -0.07 0.22 0.88 -0.75 4.18 4.46 3a11A1 ILE 297 HB -0.09 0.01 0.03 -0.04 1.89 1.81 3a11A1 ILE 297 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 3a11A1 ILE 297 HG13 -0.01 -0.03 -0.25 -0.04 1.21 0.88 3a11A1 ILE 297 HG23 -0.09 0.00 -0.37 -0.04 0.93 0.43 3a11A1 ILE 297 HD13 0.07 -0.04 -0.24 -0.04 0.88 0.62 3a11A1 PRO 298 HA -0.21 0.35 0.61 -0.51 4.44 4.68 3a11A1 PRO 298 HB2 -1.38 -0.06 0.08 -0.04 2.28 0.88 3a11A1 PRO 298 HB3 -0.26 0.12 0.16 -0.04 2.02 2.00 3a11A1 PRO 298 HG2 -0.59 -0.11 0.01 -0.04 2.03 1.30 3a11A1 PRO 298 HG3 -0.28 0.08 0.06 -0.04 2.03 1.85 3a11A1 PRO 298 HD2 -0.13 0.09 0.24 -0.04 3.68 3.84 3a11A1 PRO 298 HD3 -0.09 0.20 0.14 -0.04 3.65 3.85 3a11A1 PRO 299 HA -0.08 0.02 0.46 -0.51 4.44 4.33 3a11A1 PRO 299 HB2 -0.01 0.01 0.13 -0.04 2.28 2.37 3a11A1 PRO 299 HB3 -0.07 0.10 0.22 -0.04 2.02 2.23 3a11A1 PRO 299 HG2 -0.07 0.43 0.17 -0.04 2.03 2.52 3a11A1 PRO 299 HG3 -0.11 -0.09 -0.07 -0.04 2.03 1.72 3a11A1 PRO 299 HD2 -0.11 0.08 0.25 -0.04 3.68 3.86 3a11A1 PRO 299 HD3 -0.15 0.30 0.10 -0.04 3.65 3.86 3a11A1 TYR 300 H -0.39 0.19 -0.19 -0.55 8.29 7.34 3a11A1 TYR 300 HA 0.01 0.17 0.44 -0.75 4.56 4.42 3a11A1 TYR 300 HB2 0.01 -0.01 0.16 -0.04 3.06 3.18 3a11A1 TYR 300 HB3 -0.00 0.03 0.10 -0.04 2.98 3.07 3a11A1 TYR 300 HD2 0.01 0.01 -0.07 -0.04 7.15 7.05 3a11A1 TYR 300 HE2 0.01 0.05 0.00 -0.04 6.85 6.87 3a11A1 ALA 301 H -0.15 0.46 -0.76 -0.55 8.40 7.40 3a11A1 ALA 301 HA 0.05 0.14 0.75 -0.75 4.34 4.53 3a11A1 ALA 301 HB3 -0.08 0.05 0.01 -0.04 1.41 1.34 3a11A1 ALA 302 H 0.07 0.49 -0.21 -0.55 8.40 8.20 3a11A1 ALA 302 HA 0.42 0.00 0.30 -0.75 4.34 4.31 3a11A1 ALA 302 HB3 0.14 0.05 -0.04 -0.04 1.41 1.52 3a11A1 ILE 303 H 0.09 0.24 -0.30 -0.55 8.25 7.73 3a11A1 ILE 303 HA 0.06 0.04 0.37 -0.75 4.18 3.90 3a11A1 ILE 303 HB 0.08 0.21 0.12 -0.04 1.89 2.26 3a11A1 ILE 303 HG12 0.24 -0.03 -0.08 -0.04 1.49 1.59 3a11A1 ILE 303 HG13 0.19 -0.03 0.05 -0.04 1.21 1.38 3a11A1 ILE 303 HG23 0.10 0.02 -0.11 -0.04 0.93 0.89 3a11A1 ILE 303 HD13 0.26 -0.00 -0.02 -0.04 0.88 1.08 3a11A1 ASP 304 H 0.07 0.28 -0.44 -0.55 8.40 7.76 3a11A1 ASP 304 HA 0.06 0.01 0.42 -0.75 4.63 4.37 3a11A1 ASP 304 HB2 0.01 0.24 0.12 -0.04 2.71 3.04 3a11A1 ASP 304 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 3a11A1 ILE 305 H -0.01 0.37 -0.27 -0.55 8.25 7.79 3a11A1 ILE 305 HA -0.12 0.03 0.36 -0.75 4.18 3.69 3a11A1 ILE 305 HB -0.29 0.20 0.14 -0.04 1.89 1.90 3a11A1 ILE 305 HG12 -0.18 0.15 -0.04 -0.04 1.49 1.38 3a11A1 ILE 305 HG13 -0.83 -0.05 -0.05 -0.04 1.21 0.24 3a11A1 ILE 305 HG23 -0.40 -0.03 -0.11 -0.04 0.93 0.35 3a11A1 ILE 305 HD13 -0.22 -0.02 -0.10 -0.04 0.88 0.50 3a11A1 LEU 306 H 0.10 0.42 -0.13 -0.55 8.37 8.21 3a11A1 LEU 306 HA 0.45 0.01 0.28 -0.75 4.35 4.34 3a11A1 LEU 306 HB2 0.11 0.10 0.07 -0.04 1.64 1.88 3a11A1 LEU 306 HB3 0.12 -0.05 -0.12 -0.04 1.64 1.56 3a11A1 LEU 306 HG 0.14 0.04 -0.13 -0.04 1.64 1.64 3a11A1 LEU 306 HD13 -0.39 0.02 -0.28 -0.04 0.93 0.23 3a11A1 LEU 306 HD23 -0.01 0.00 -0.28 -0.04 0.89 0.56 3a11A1 ARG 307 H 0.18 0.55 -0.20 -0.55 8.46 8.44 3a11A1 ARG 307 HA 0.17 0.21 0.33 -0.75 4.34 4.29 3a11A1 ARG 307 HB2 0.09 -0.01 0.16 -0.04 1.90 2.11 3a11A1 ARG 307 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.76 3a11A1 ARG 307 HG2 0.08 0.15 0.02 -0.04 1.67 1.87 3a11A1 ARG 307 HG3 0.33 -0.02 -0.02 -0.04 1.67 1.92 3a11A1 ARG 307 HD2 0.10 -0.01 -0.08 -0.04 3.22 3.19 3a11A1 ARG 307 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 3a11A1 GLU 308 H 0.03 0.42 0.03 -0.55 8.60 8.53 3a11A1 GLU 308 HA -0.00 0.04 0.40 -0.75 4.29 3.98 3a11A1 GLU 308 HB2 -0.02 0.19 0.13 -0.04 2.09 2.35 3a11A1 GLU 308 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 3a11A1 GLU 308 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3a11A1 GLU 308 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 3a11A1 GLU 309 H -0.07 0.54 -0.27 -0.55 8.60 8.24 3a11A1 GLU 309 HA -0.14 0.14 0.82 -0.75 4.29 4.35 3a11A1 GLU 309 HB2 -0.25 -0.06 0.08 -0.04 2.09 1.82 3a11A1 GLU 309 HB3 -0.71 0.05 -0.00 -0.04 1.99 1.29 3a11A1 GLU 309 HG2 -0.66 -0.13 -0.10 -0.04 2.34 1.41 3a11A1 GLU 309 HG3 -0.46 0.02 -0.04 -0.04 2.34 1.82 3a11A1 PHE 310 H 0.03 0.45 0.02 -0.55 8.34 8.29 3a11A1 PHE 310 HA 0.14 0.18 0.82 -0.75 4.62 5.01 3a11A1 PHE 310 HB2 0.15 0.05 0.14 -0.04 3.15 3.46 3a11A1 PHE 310 HB3 0.18 -0.08 0.17 -0.04 3.06 3.29 3a11A1 PHE 310 HD2 0.21 0.02 -0.02 -0.04 7.28 7.45 3a11A1 PHE 310 HE2 0.24 0.03 -0.17 -0.04 7.38 7.44 3a11A1 PHE 310 HZ 0.29 -0.24 -0.44 -0.04 7.32 6.89 3a11A1 GLY 311 H -0.13 0.26 -0.25 -0.55 8.43 7.76 3a11A1 GLY 311 HA2 -0.48 0.16 0.36 -0.51 4.01 3.54 3a11A1 GLY 311 HA3 -1.71 -0.08 0.28 -0.51 4.01 1.99 3a11A1 TRP 312 H 0.28 0.19 -0.69 -0.55 7.97 7.21 3a11A1 TRP 312 HA -0.01 0.06 0.29 -0.75 4.62 4.21 3a11A1 TRP 312 HB2 0.07 0.04 -0.05 -0.04 3.23 3.25 3a11A1 TRP 312 HB3 0.05 -0.11 -0.32 -0.04 3.23 2.81 3a11A1 TRP 312 HD1 -0.03 0.03 -0.06 -0.04 7.22 7.12 3a11A1 TRP 312 HE1 -0.04 0.03 -0.11 -0.04 10.20 10.03 3a11A1 TRP 312 HE3 0.00 0.00 -0.33 -0.04 7.59 7.23 3a11A1 TRP 312 HZ2 -0.03 0.06 -0.07 -0.04 7.44 7.35 3a11A1 TRP 312 HZ3 -0.01 -0.02 -0.07 -0.04 7.13 6.99 3a11A1 TRP 312 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 3a11A1 ALA 313 H -1.36 0.28 0.03 -0.55 8.40 6.81 3a11A1 ALA 313 HA -0.88 0.06 0.63 -0.75 4.34 3.40 3a11A1 ALA 313 HB3 -0.67 0.03 -0.01 -0.04 1.41 0.72 3a11A1 LEU 314 H -1.02 0.16 0.08 -0.55 8.37 7.04 3a11A1 LEU 314 HA -0.58 0.08 0.35 -0.75 4.35 3.44 3a11A1 LEU 314 HB2 -0.11 0.01 0.11 -0.04 1.64 1.60 3a11A1 LEU 314 HB3 -0.27 -0.06 0.12 -0.04 1.64 1.38 3a11A1 LEU 314 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 3a11A1 LEU 314 HD13 -0.08 0.02 -0.28 -0.04 0.93 0.54 3a11A1 LEU 314 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 3a11A1 LYS 315 H -0.44 -0.07 -0.26 -0.55 8.42 7.10 3a11A1 LYS 315 HA -0.11 0.15 0.65 -0.75 4.32 4.26 3a11A1 LYS 315 HB2 -0.22 -0.05 0.05 -0.04 1.87 1.61 3a11A1 LYS 315 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 3a11A1 LYS 315 HG2 -0.09 0.04 -0.05 -0.04 1.46 1.32 3a11A1 LYS 315 HG3 -0.18 -0.11 -0.03 -0.04 1.46 1.10 3a11A1 LYS 315 HD2 -0.13 0.00 -0.01 -0.04 1.69 1.51 3a11A1 LYS 315 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 3a11A1 LYS 315 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 3a11A1 LYS 315 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.82 3a11A1 TYR 316 H -0.34 -0.13 -0.11 -0.55 8.29 7.16 3a11A1 TYR 316 HA -0.12 0.00 0.28 -0.75 4.56 3.97 3a11A1 TYR 316 HB2 -0.26 0.01 0.04 -0.04 3.06 2.81 3a11A1 TYR 316 HB3 -0.13 0.06 0.12 -0.04 2.98 2.99 3a11A1 TYR 316 HD2 -0.08 0.06 -0.06 -0.04 7.15 7.03 3a11A1 TYR 316 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.76 3a11A1 THR 317 H -0.03 0.08 0.11 -0.55 8.28 7.88 3a11A1 THR 317 HA -0.08 0.18 0.73 -0.75 4.39 4.46 3a11A1 THR 317 HB -0.11 0.11 -0.07 -0.04 4.32 4.21 3a11A1 THR 317 HG23 -0.13 -0.06 0.06 -0.04 1.22 1.04 3a11A1 GLU 318 H -0.25 0.06 0.11 -0.55 8.60 7.98 3a11A1 GLU 318 HA -0.42 0.17 0.46 -0.75 4.29 3.73 3a11A1 GLU 318 HB2 -0.52 0.02 0.12 -0.04 2.09 1.67 3a11A1 GLU 318 HB3 -1.04 -0.11 -0.00 -0.04 1.99 0.79 3a11A1 GLU 318 HG2 -1.84 -0.01 -0.03 -0.04 2.34 0.43 3a11A1 GLU 318 HG3 -2.47 -0.02 0.02 -0.04 2.34 -0.18 3a11A1 PRO 319 HA -0.01 0.15 0.37 -0.51 4.44 4.44 3a11A1 PRO 319 HB2 0.25 -0.01 -0.29 -0.04 2.28 2.19 3a11A1 PRO 319 HB3 0.18 0.10 -0.02 -0.04 2.02 2.23 3a11A1 PRO 319 HG2 0.16 -0.08 -0.02 -0.04 2.03 2.06 3a11A1 PRO 319 HG3 0.20 0.11 0.06 -0.04 2.03 2.35 3a11A1 PRO 319 HD2 -0.69 0.02 0.20 -0.04 3.68 3.17 3a11A1 PRO 319 HD3 -0.10 0.27 0.18 -0.04 3.65 3.97 3a11A1 TRP 320 H -0.70 0.06 -0.32 -0.55 7.97 6.46 3a11A1 TRP 320 HA -0.33 0.20 0.72 -0.75 4.62 4.45 3a11A1 TRP 320 HB2 -0.21 0.05 0.23 -0.04 3.23 3.26 3a11A1 TRP 320 HB3 -0.16 -0.02 -0.01 -0.04 3.23 3.00 3a11A1 TRP 320 HD1 -0.09 0.01 -0.17 -0.04 7.22 6.92 3a11A1 TRP 320 HE1 -0.14 0.02 -0.09 -0.04 10.20 9.94 3a11A1 TRP 320 HE3 -0.07 0.01 -0.14 -0.04 7.59 7.35 3a11A1 TRP 320 HZ2 -2.29 0.03 -0.04 -0.04 7.44 5.10 3a11A1 TRP 320 HZ3 -0.08 0.04 -0.19 -0.04 7.13 6.86 3a11A1 TRP 320 HH2 -0.41 0.05 0.04 -0.04 7.19 6.82 3a11A1 GLU 321 H -0.36 0.49 -0.44 -0.55 8.60 7.74 3a11A1 GLU 321 HA -0.09 0.10 0.80 -0.75 4.29 4.35 3a11A1 GLU 321 HB2 -0.30 0.19 0.08 -0.04 2.09 2.01 3a11A1 GLU 321 HB3 -0.14 -0.02 -0.00 -0.04 1.99 1.78 3a11A1 GLU 321 HG2 -0.67 -0.09 -0.17 -0.04 2.34 1.38 3a11A1 GLU 321 HG3 -0.26 -0.03 0.01 -0.04 2.34 2.02 3a11A1 ASP 322 H -0.07 0.10 0.03 -0.55 8.40 7.91 3a11A1 ASP 322 HA -0.05 0.02 0.17 -0.75 4.63 4.02 3a11A1 ASP 322 HB2 -0.06 0.31 0.05 -0.04 2.71 2.96 3a11A1 ASP 322 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.65