============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 9 0.900 -31.934 -30.320 13.873 -99.200 -91.000 HIS 11 0.900 -36.761 -22.714 7.309 -99.200 -91.000 HIS 15 0.900 -43.199 -24.218 13.100 -99.200 -91.000 TRP 24 1.040 -26.846 -11.527 -0.384 -99.200 -91.000 TRP6 24 1.020 -26.518 -13.413 1.005 -99.200 -91.000 PHE 40 1.000 -27.604 -18.228 -2.743 -99.200 -91.000 TYR 43 0.840 -31.908 -21.758 0.518 -99.200 -91.000 PHE 45 1.000 -38.366 -14.597 3.533 -99.200 -91.000 TYR 52 0.840 -31.795 -15.165 -0.364 -99.200 -91.000 PHE 59 1.000 -24.495 -17.219 -27.492 -99.200 -91.000 HIS 64 0.900 -31.772 -31.438 -17.370 -99.200 -91.000 HIS 75 0.900 -32.735 -16.830 -24.167 -99.200 -91.000 PHE 76 1.000 -27.662 -11.351 -22.313 -99.200 -91.000 PHE 82 1.000 -23.259 -7.982 -22.225 -99.200 -91.000 TYR 93 0.840 -25.585 -8.970 -27.716 -99.200 -91.000 PHE 105 1.000 -32.268 -8.784 -9.658 -99.200 -91.000 PHE 117 1.000 -27.970 -5.609 -7.853 -99.200 -91.000 TRP 131 1.040 -22.344 -12.902 -17.630 -99.200 -91.000 TRP6 131 1.020 -23.667 -11.398 -16.364 -99.200 -91.000 PHE 143 1.000 -25.862 -2.554 -15.974 -99.200 -91.000 PHE 144 1.000 -24.202 -4.865 -11.552 -99.200 -91.000 PHE 174 1.000 -13.951 -2.522 -8.614 -99.200 -91.000 PHE 181 1.000 -15.803 3.969 -3.015 -99.200 -91.000 TYR 216 0.840 -22.701 -44.782 -11.348 -99.200 -91.000 TRP 219 1.040 -16.573 -33.103 -7.469 -99.200 -91.000 TRP6 219 1.020 -16.083 -30.835 -6.995 -99.200 -91.000 HIS 232 0.900 -31.758 -19.142 3.308 -99.200 -91.000 TYR 241 0.840 -32.790 -19.056 15.331 -99.200 -91.000 TYR 248 0.840 -22.919 -10.832 13.910 -99.200 -91.000 PHE 263 1.000 -9.933 -11.840 -3.107 -99.200 -91.000 PHE 274 1.000 -22.744 -29.334 23.375 -99.200 -91.000 HIS 277 0.900 -11.101 -32.758 23.687 -99.200 -91.000 PHE 291 1.000 -18.125 -28.387 1.910 -99.200 -91.000 PHE 292 1.000 -18.338 -20.666 1.895 -99.200 -91.000 HIS 296 0.900 -9.884 -17.010 1.881 -99.200 -91.000 PHE 298 1.000 -7.964 -17.631 7.536 -99.200 -91.000 TYR 303 0.840 -14.023 -10.318 15.261 -99.200 -91.000 PHE 306 1.000 -24.092 -15.945 13.105 -99.200 -91.000 PHE 315 1.000 -18.199 -26.647 25.503 -99.200 -91.000 PHE 316 1.000 -21.630 -24.460 22.899 -99.200 -91.000 TYR 332 0.840 -7.650 -19.763 11.962 -99.200 -91.000 PHE 342 1.000 -18.064 -16.127 17.063 -99.200 -91.000 TRP 347 1.040 -29.836 -24.205 17.738 -99.200 -91.000 TRP6 347 1.020 -29.675 -25.173 15.579 -99.200 -91.000 TYR 351 0.840 -26.993 -29.597 15.439 -99.200 -91.000 TYR 355 0.840 -23.623 -20.849 10.977 -99.200 -91.000 PHE 358 1.000 -11.133 -14.532 10.935 -99.200 -91.000 TYR 365 0.840 -2.765 -15.071 -8.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m89A1 LEU 2 HA -0.02 -0.15 0.17 -0.75 4.35 3.60 3m89A1 LEU 2 HB2 -0.17 0.09 -0.04 -0.04 1.64 1.48 3m89A1 LEU 2 HB3 -0.19 -0.01 -0.19 -0.04 1.64 1.21 3m89A1 LEU 2 HG -0.05 -0.23 -0.28 -0.04 1.64 1.04 3m89A1 LEU 2 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 3m89A1 LEU 2 HD23 -0.58 0.02 -0.03 -0.04 0.89 0.25 3m89A1 LEU 3 H 0.04 0.14 -0.08 -0.55 8.37 7.92 3m89A1 LEU 3 HA 0.16 0.20 0.81 -0.75 4.35 4.76 3m89A1 LEU 3 HB2 0.05 -0.03 0.14 -0.04 1.64 1.76 3m89A1 LEU 3 HB3 0.09 -0.07 0.01 -0.04 1.64 1.63 3m89A1 LEU 3 HG 0.02 0.03 -0.20 -0.04 1.64 1.45 3m89A1 LEU 3 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3m89A1 LEU 3 HD23 -0.01 0.12 -0.20 -0.04 0.89 0.76 3m89A1 ASN 4 H 0.24 0.31 -0.24 -0.55 8.53 8.29 3m89A1 ASN 4 HA 0.06 0.08 0.30 -0.75 4.76 4.45 3m89A1 ASN 4 HB2 0.30 0.07 -0.01 -0.04 2.88 3.21 3m89A1 ASN 4 HB3 0.14 0.00 -0.02 -0.04 2.79 2.87 3m89A1 ASN 4 HD21 -0.10 -0.00 -0.03 -0.04 7.03 6.86 3m89A1 ASN 4 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 3m89A1 SER 5 H 0.14 0.24 -0.52 -0.55 8.46 7.77 3m89A1 SER 5 HA 0.10 0.16 0.46 -0.75 4.49 4.45 3m89A1 SER 5 HB2 0.13 -0.06 0.08 -0.04 3.95 4.06 3m89A1 SER 5 HB3 0.11 0.26 -0.27 -0.04 3.93 3.99 3m89A1 ASN 6 H 0.14 0.22 0.12 -0.55 8.53 8.47 3m89A1 ASN 6 HA 0.16 0.14 0.38 -0.75 4.76 4.69 3m89A1 ASN 6 HB2 0.22 -0.02 0.08 -0.04 2.88 3.13 3m89A1 ASN 6 HB3 0.31 0.05 0.01 -0.04 2.79 3.12 3m89A1 ASN 6 HD21 0.06 0.06 -0.02 -0.04 7.03 7.09 3m89A1 ASN 6 HD22 0.09 0.00 -0.03 -0.04 7.74 7.77 3m89A1 GLU 7 H 0.28 0.08 -0.26 -0.55 8.60 8.15 3m89A1 GLU 7 HA 0.58 0.11 0.37 -0.75 4.29 4.60 3m89A1 GLU 7 HB2 0.24 -0.02 -0.05 -0.04 2.09 2.23 3m89A1 GLU 7 HB3 0.24 0.10 -0.12 -0.04 1.99 2.17 3m89A1 GLU 7 HG2 0.18 0.07 -0.10 -0.04 2.34 2.45 3m89A1 GLU 7 HG3 0.37 0.05 -0.10 -0.04 2.34 2.62 3m89A1 LEU 8 H 0.23 0.06 -0.29 -0.55 8.37 7.81 3m89A1 LEU 8 HA 0.23 0.10 0.42 -0.75 4.35 4.35 3m89A1 LEU 8 HB2 0.21 -0.09 0.01 -0.04 1.64 1.73 3m89A1 LEU 8 HB3 0.26 0.16 0.04 -0.04 1.64 2.06 3m89A1 LEU 8 HG 0.16 -0.09 -0.07 -0.04 1.64 1.60 3m89A1 LEU 8 HD13 0.28 0.02 -0.04 -0.04 0.93 1.14 3m89A1 LEU 8 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 3m89A1 GLU 9 H 0.20 0.31 -0.38 -0.55 8.60 8.18 3m89A1 GLU 9 HA 0.12 0.10 0.41 -0.75 4.29 4.16 3m89A1 GLU 9 HB2 0.06 0.07 0.19 -0.04 2.09 2.36 3m89A1 GLU 9 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.86 3m89A1 GLU 9 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 3m89A1 GLU 9 HG3 0.09 0.09 -0.04 -0.04 2.34 2.44 3m89A1 HIS 10 H 0.25 0.53 -0.03 -0.55 8.41 8.62 3m89A1 HIS 10 HA -0.01 0.03 0.34 -0.75 4.63 4.23 3m89A1 HIS 10 HB2 0.14 0.05 0.12 -0.04 3.26 3.54 3m89A1 HIS 10 HB3 -0.47 -0.01 -0.06 -0.04 3.20 2.62 3m89A1 HIS 10 HD2 0.29 0.13 -0.09 -0.04 6.97 7.25 3m89A1 HIS 10 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 3m89A1 ILE 11 H 0.29 0.44 -0.35 -0.55 8.25 8.08 3m89A1 ILE 11 HA 0.25 0.01 0.41 -0.75 4.18 4.10 3m89A1 ILE 11 HB 0.11 0.05 0.15 -0.04 1.89 2.16 3m89A1 ILE 11 HG12 0.31 -0.05 -0.05 -0.04 1.49 1.66 3m89A1 ILE 11 HG13 0.44 0.15 0.04 -0.04 1.21 1.80 3m89A1 ILE 11 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.70 3m89A1 ILE 11 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.72 3m89A1 HIS 12 H 0.21 0.50 0.01 -0.55 8.41 8.59 3m89A1 HIS 12 HA 0.04 0.22 0.56 -0.75 4.63 4.70 3m89A1 HIS 12 HB2 0.08 0.08 0.13 -0.04 3.26 3.51 3m89A1 HIS 12 HB3 0.09 -0.01 0.13 -0.04 3.20 3.36 3m89A1 HIS 12 HD2 0.10 -0.04 0.02 -0.04 6.97 7.00 3m89A1 HIS 12 HE1 0.07 -0.07 0.03 -0.04 7.75 7.73 3m89A1 SER 13 H 0.07 0.15 -0.78 -0.55 8.46 7.36 3m89A1 SER 13 HA 0.08 0.09 0.63 -0.75 4.49 4.53 3m89A1 SER 13 HB2 0.01 0.11 0.03 -0.04 3.95 4.06 3m89A1 SER 13 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 3m89A1 THR 14 H -0.04 0.37 -0.04 -0.55 8.28 8.02 3m89A1 THR 14 HA -0.11 0.14 0.92 -0.75 4.39 4.59 3m89A1 THR 14 HB -0.06 -0.13 0.24 -0.04 4.32 4.33 3m89A1 THR 14 HG23 -0.08 0.07 0.05 -0.04 1.22 1.22 3m89A1 ASN 15 H -0.20 0.41 -0.09 -0.55 8.53 8.10 3m89A1 ASN 15 HA -0.17 0.08 0.88 -0.75 4.76 4.80 3m89A1 ASN 15 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.76 3m89A1 ASN 15 HB3 -0.09 0.10 0.13 -0.04 2.79 2.89 3m89A1 ASN 15 HD21 -0.42 0.12 -0.00 -0.04 7.03 6.68 3m89A1 ASN 15 HD22 -0.55 -0.01 -0.01 -0.04 7.74 7.14 3m89A1 HIS 16 H -0.10 0.17 0.05 -0.55 8.41 7.98 3m89A1 HIS 16 HA 0.05 0.29 0.87 -0.75 4.63 5.08 3m89A1 HIS 16 HB2 0.01 -0.03 0.05 -0.04 3.26 3.24 3m89A1 HIS 16 HB3 0.03 0.02 0.17 -0.04 3.20 3.38 3m89A1 HIS 16 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.83 3m89A1 HIS 16 HE1 0.04 0.05 -0.01 -0.04 7.75 7.79 3m89A1 SER 17 H -0.04 0.11 -0.28 -0.55 8.46 7.70 3m89A1 SER 17 HA 0.01 0.22 0.85 -0.75 4.49 4.82 3m89A1 SER 17 HB2 -0.07 -0.00 0.08 -0.04 3.95 3.92 3m89A1 SER 17 HB3 -0.07 0.03 0.23 -0.04 3.93 4.08 3m89A1 VAL 18 H 0.02 0.22 -0.28 -0.55 8.24 7.66 3m89A1 VAL 18 HA -0.06 0.18 0.63 -0.75 4.13 4.13 3m89A1 VAL 18 HB 0.07 -0.01 0.21 -0.04 2.12 2.35 3m89A1 VAL 18 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 3m89A1 VAL 18 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.62 3m89A1 ASN 19 H -0.07 0.41 0.04 -0.55 8.53 8.37 3m89A1 ASN 19 HA -0.07 0.09 0.96 -0.75 4.76 4.98 3m89A1 ASN 19 HB2 -0.16 0.09 0.03 -0.04 2.88 2.79 3m89A1 ASN 19 HB3 -0.26 0.01 0.16 -0.04 2.79 2.67 3m89A1 ASN 19 HD21 0.00 0.08 -0.08 -0.04 7.03 7.00 3m89A1 ASN 19 HD22 -0.05 0.11 -0.09 -0.04 7.74 7.66 3m89A1 ASP 20 H -0.03 0.24 -0.01 -0.55 8.40 8.05 3m89A1 ASP 20 HA -0.44 0.10 0.40 -0.75 4.63 3.93 3m89A1 ASP 20 HB2 -0.24 0.00 -0.36 -0.04 2.71 2.07 3m89A1 ASP 20 HB3 -0.13 0.02 -0.11 -0.04 2.70 2.44 3m89A1 ILE 21 H 0.04 0.20 0.08 -0.55 8.25 8.01 3m89A1 ILE 21 HA 0.00 0.23 0.84 -0.75 4.18 4.50 3m89A1 ILE 21 HB -0.04 -0.07 -0.04 -0.04 1.89 1.70 3m89A1 ILE 21 HG12 0.00 0.08 -0.11 -0.04 1.49 1.43 3m89A1 ILE 21 HG13 0.23 -0.08 -0.05 -0.04 1.21 1.27 3m89A1 ILE 21 HG23 0.13 -0.01 -0.25 -0.04 0.93 0.76 3m89A1 ILE 21 HD13 -0.02 0.07 -0.51 -0.04 0.88 0.39 3m89A1 SER 22 H -0.11 0.43 0.14 -0.55 8.46 8.37 3m89A1 SER 22 HA -0.11 0.05 0.54 -0.75 4.49 4.23 3m89A1 SER 22 HB2 -0.16 0.01 0.14 -0.04 3.95 3.90 3m89A1 SER 22 HB3 -0.11 -0.08 0.11 -0.04 3.93 3.81 3m89A1 ILE 23 H -0.30 0.14 -0.06 -0.55 8.25 7.48 3m89A1 ILE 23 HA -0.19 0.17 0.73 -0.75 4.18 4.14 3m89A1 ILE 23 HB -0.24 0.06 -0.22 -0.04 1.89 1.45 3m89A1 ILE 23 HG12 -0.37 -0.02 -0.52 -0.04 1.49 0.54 3m89A1 ILE 23 HG13 -0.17 0.01 -0.09 -0.04 1.21 0.93 3m89A1 ILE 23 HG23 -0.85 -0.02 -0.10 -0.04 0.93 -0.08 3m89A1 ILE 23 HD13 -0.07 0.02 -0.25 -0.04 0.88 0.53 3m89A1 ARG 24 H -0.12 0.18 0.02 -0.55 8.46 7.98 3m89A1 ARG 24 HA 0.04 0.13 0.56 -0.75 4.34 4.32 3m89A1 ARG 24 HB2 -0.04 -0.20 0.25 -0.04 1.90 1.87 3m89A1 ARG 24 HB3 0.03 0.22 0.19 -0.04 1.80 2.21 3m89A1 ARG 24 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 3m89A1 ARG 24 HG3 -0.04 -0.08 -0.03 -0.04 1.67 1.48 3m89A1 ARG 24 HD2 0.01 0.30 0.06 -0.04 3.22 3.55 3m89A1 ARG 24 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.11 3m89A1 TRP 25 H 0.23 0.21 0.21 -0.55 7.97 8.07 3m89A1 TRP 25 HA -0.15 0.26 0.59 -0.75 4.62 4.57 3m89A1 TRP 25 HB2 -0.41 -0.03 0.05 -0.04 3.23 2.80 3m89A1 TRP 25 HB3 -0.36 -0.03 -0.15 -0.04 3.23 2.64 3m89A1 TRP 25 HD1 -0.14 0.12 -0.29 -0.04 7.22 6.86 3m89A1 TRP 25 HE1 -0.07 0.03 -0.22 -0.04 10.20 9.90 3m89A1 TRP 25 HE3 -0.72 -0.01 -0.08 -0.04 7.59 6.73 3m89A1 TRP 25 HZ2 -0.01 0.02 -0.15 -0.04 7.44 7.26 3m89A1 TRP 25 HZ3 0.18 -0.04 -0.32 -0.04 7.13 6.91 3m89A1 TRP 25 HH2 0.07 0.05 -0.10 -0.04 7.19 7.17 3m89A1 GLY 26 H -0.08 0.54 0.38 -0.55 8.43 8.73 3m89A1 GLY 26 HA2 0.02 0.29 0.88 -0.51 4.01 4.70 3m89A1 GLY 26 HA3 -0.54 -0.02 0.33 -0.51 4.01 3.26 3m89A1 VAL 27 H 0.12 0.57 0.11 -0.55 8.24 8.49 3m89A1 VAL 27 HA -0.17 0.24 0.94 -0.75 4.13 4.39 3m89A1 VAL 27 HB 0.01 0.00 0.03 -0.04 2.12 2.12 3m89A1 VAL 27 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.62 3m89A1 VAL 27 HG23 -0.48 0.01 -0.16 -0.04 0.95 0.28 3m89A1 ILE 28 H -0.06 0.68 0.36 -0.55 8.25 8.68 3m89A1 ILE 28 HA 0.08 0.30 1.03 -0.75 4.18 4.84 3m89A1 ILE 28 HB 0.06 -0.02 0.06 -0.04 1.89 1.94 3m89A1 ILE 28 HG12 0.44 0.02 -0.16 -0.04 1.49 1.75 3m89A1 ILE 28 HG13 0.21 -0.03 -0.75 -0.04 1.21 0.60 3m89A1 ILE 28 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.57 3m89A1 ILE 28 HD13 0.32 -0.00 -0.15 -0.04 0.88 1.00 3m89A1 GLY 29 H -0.05 0.59 0.39 -0.55 8.43 8.82 3m89A1 GLY 29 HA2 -0.09 0.21 0.89 -0.51 4.01 4.50 3m89A1 GLY 29 HA3 -0.07 -0.00 0.16 -0.51 4.01 3.58 3m89A1 ALA 30 H -0.15 0.48 0.29 -0.55 8.40 8.47 3m89A1 ALA 30 HA -0.44 0.22 0.89 -0.75 4.34 4.27 3m89A1 ALA 30 HB3 -0.72 0.02 -0.03 -0.04 1.41 0.64 3m89A1 GLY 31 H -0.13 0.61 0.24 -0.55 8.43 8.62 3m89A1 GLY 31 HA2 -0.00 -0.02 0.45 -0.51 4.01 3.92 3m89A1 GLY 31 HA3 -0.02 0.03 0.73 -0.51 4.01 4.24 3m89A1 GLN 32 H -0.00 0.08 0.20 -0.55 8.47 8.21 3m89A1 GLN 32 HA -0.02 0.19 0.36 -0.75 4.36 4.14 3m89A1 GLN 32 HB2 -0.01 0.04 0.19 -0.04 2.15 2.33 3m89A1 GLN 32 HB3 -0.02 -0.12 0.20 -0.04 2.02 2.05 3m89A1 GLN 32 HG2 -0.04 -0.00 -0.24 -0.04 2.40 2.08 3m89A1 GLN 32 HG3 -0.02 0.11 0.01 -0.04 2.39 2.46 3m89A1 GLN 32 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 3m89A1 GLN 32 HE22 -0.01 0.11 0.02 -0.04 7.69 7.77 3m89A1 LYS 33 H -0.02 0.04 -0.00 -0.55 8.42 7.88 3m89A1 LYS 33 HA -0.05 0.11 0.36 -0.75 4.32 3.98 3m89A1 LYS 33 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 3m89A1 LYS 33 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.79 3m89A1 LYS 33 HG2 -0.00 -0.10 -0.06 -0.04 1.46 1.26 3m89A1 LYS 33 HG3 -0.01 0.04 -0.34 -0.04 1.46 1.10 3m89A1 LYS 33 HD2 -0.03 0.01 -0.31 -0.04 1.69 1.33 3m89A1 LYS 33 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 3m89A1 LYS 33 HE2 0.01 0.02 -0.36 -0.04 2.99 2.62 3m89A1 LYS 33 HE3 0.00 0.02 -0.32 -0.04 2.99 2.66 3m89A1 GLY 34 H -0.03 0.04 -0.34 -0.55 8.43 7.56 3m89A1 GLY 34 HA2 -0.02 0.06 0.13 -0.51 4.01 3.66 3m89A1 GLY 34 HA3 -0.05 0.17 0.20 -0.51 4.01 3.82 3m89A1 ASN 35 H -0.05 0.69 -0.22 -0.55 8.53 8.41 3m89A1 ASN 35 HA -0.03 0.01 0.38 -0.75 4.76 4.37 3m89A1 ASN 35 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 3m89A1 ASN 35 HB3 -0.02 0.00 -0.08 -0.04 2.79 2.65 3m89A1 ASN 35 HD21 -0.02 0.01 -0.20 -0.04 7.03 6.77 3m89A1 ASN 35 HD22 -0.01 -0.02 -0.21 -0.04 7.74 7.45 3m89A1 LYS 36 H -0.03 0.60 -0.12 -0.55 8.42 8.31 3m89A1 LYS 36 HA -0.03 0.01 0.31 -0.75 4.32 3.86 3m89A1 LYS 36 HB2 -0.05 0.10 0.14 -0.04 1.87 2.02 3m89A1 LYS 36 HB3 -0.06 -0.02 -0.08 -0.04 1.79 1.58 3m89A1 LYS 36 HG2 -0.07 -0.07 -0.04 -0.04 1.46 1.24 3m89A1 LYS 36 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 3m89A1 LYS 36 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 3m89A1 LYS 36 HD3 -0.04 0.00 -0.08 -0.04 1.68 1.52 3m89A1 LYS 36 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3m89A1 LYS 36 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.81 3m89A1 GLU 37 H -0.02 0.41 -0.28 -0.55 8.60 8.17 3m89A1 GLU 37 HA -0.05 0.02 0.47 -0.75 4.29 3.98 3m89A1 GLU 37 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 3m89A1 GLU 37 HB3 0.09 0.00 -0.03 -0.04 1.99 2.01 3m89A1 GLU 37 HG2 -0.04 -0.07 -0.01 -0.04 2.34 2.18 3m89A1 GLU 37 HG3 -0.02 0.20 0.01 -0.04 2.34 2.49 3m89A1 ALA 38 H 0.04 0.67 0.01 -0.55 8.40 8.58 3m89A1 ALA 38 HA 0.26 0.04 0.38 -0.75 4.34 4.27 3m89A1 ALA 38 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3m89A1 ASP 39 H 0.01 0.62 -0.31 -0.55 8.40 8.17 3m89A1 ASP 39 HA 0.01 0.00 0.33 -0.75 4.63 4.21 3m89A1 ASP 39 HB2 -0.01 0.13 0.05 -0.04 2.71 2.84 3m89A1 ASP 39 HB3 -0.03 0.13 0.04 -0.04 2.70 2.80 3m89A1 LEU 40 H -0.06 0.40 -0.35 -0.55 8.37 7.81 3m89A1 LEU 40 HA -0.20 0.03 0.50 -0.75 4.35 3.93 3m89A1 LEU 40 HB2 -0.25 0.17 0.16 -0.04 1.64 1.67 3m89A1 LEU 40 HB3 -0.31 -0.07 -0.02 -0.04 1.64 1.20 3m89A1 LEU 40 HG -0.11 0.25 0.07 -0.04 1.64 1.81 3m89A1 LEU 40 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.58 3m89A1 LEU 40 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.65 3m89A1 PHE 41 H 0.05 0.43 -0.07 -0.55 8.34 8.20 3m89A1 PHE 41 HA 0.09 -0.00 0.35 -0.75 4.62 4.30 3m89A1 PHE 41 HB2 -0.01 0.08 0.11 -0.04 3.15 3.29 3m89A1 PHE 41 HB3 0.07 0.02 -0.07 -0.04 3.06 3.04 3m89A1 PHE 41 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.13 3m89A1 PHE 41 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.15 3m89A1 PHE 41 HZ -0.21 -0.02 -0.09 -0.04 7.32 6.96 3m89A1 ALA 42 H 0.09 0.36 -0.45 -0.55 8.40 7.85 3m89A1 ALA 42 HA 0.13 0.16 0.49 -0.75 4.34 4.37 3m89A1 ALA 42 HB3 0.05 0.00 -0.04 -0.04 1.41 1.38 3m89A1 GLY 43 H -0.17 0.34 -0.56 -0.55 8.43 7.50 3m89A1 GLY 43 HA2 -0.08 0.06 0.50 -0.51 4.01 3.99 3m89A1 GLY 43 HA3 -0.19 -0.08 0.31 -0.51 4.01 3.54 3m89A1 TYR 44 H -0.08 0.28 -0.32 -0.55 8.29 7.61 3m89A1 TYR 44 HA -0.08 0.18 0.67 -0.75 4.56 4.57 3m89A1 TYR 44 HB2 -0.19 0.05 0.13 -0.04 3.06 3.01 3m89A1 TYR 44 HB3 -0.35 -0.01 -0.02 -0.04 2.98 2.56 3m89A1 TYR 44 HD2 0.04 0.15 0.05 -0.04 7.15 7.35 3m89A1 TYR 44 HE2 -0.07 -0.12 -0.14 -0.04 6.85 6.48 3m89A1 LYS 45 H 0.04 0.26 0.24 -0.55 8.42 8.41 3m89A1 LYS 45 HA -0.17 0.15 0.94 -0.75 4.32 4.48 3m89A1 LYS 45 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 3m89A1 LYS 45 HB3 0.02 -0.00 -0.16 -0.04 1.79 1.60 3m89A1 LYS 45 HG2 -0.01 -0.01 -0.32 -0.04 1.46 1.07 3m89A1 LYS 45 HG3 -0.02 0.05 -0.56 -0.04 1.46 0.89 3m89A1 LYS 45 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 3m89A1 LYS 45 HD3 0.01 0.13 -0.02 -0.04 1.68 1.76 3m89A1 LYS 45 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.88 3m89A1 LYS 45 HE3 -0.01 0.08 -0.06 -0.04 2.99 2.96 3m89A1 PHE 46 H 0.03 0.52 0.08 -0.55 8.34 8.42 3m89A1 PHE 46 HA 0.14 0.17 0.56 -0.75 4.62 4.73 3m89A1 PHE 46 HB2 0.03 -0.12 0.04 -0.04 3.15 3.06 3m89A1 PHE 46 HB3 0.04 -0.07 0.30 -0.04 3.06 3.29 3m89A1 PHE 46 HD2 0.01 0.00 -0.27 -0.04 7.28 6.98 3m89A1 PHE 46 HE2 -0.05 0.05 -0.26 -0.04 7.38 7.08 3m89A1 PHE 46 HZ -0.10 0.04 -0.07 -0.04 7.32 7.14 3m89A1 SER 47 H 0.27 0.70 0.17 -0.55 8.46 9.05 3m89A1 SER 47 HA 0.22 0.12 0.42 -0.75 4.49 4.50 3m89A1 SER 47 HB2 0.11 -0.08 -0.13 -0.04 3.95 3.80 3m89A1 SER 47 HB3 0.14 0.15 -0.00 -0.04 3.93 4.17 3m89A1 ASN 48 H 0.14 0.04 -0.26 -0.55 8.53 7.91 3m89A1 ASN 48 HA 0.06 0.15 0.48 -0.75 4.76 4.69 3m89A1 ASN 48 HB2 0.04 0.01 0.13 -0.04 2.88 3.01 3m89A1 ASN 48 HB3 0.03 0.01 0.06 -0.04 2.79 2.84 3m89A1 ASN 48 HD21 -0.06 0.08 0.00 -0.04 7.03 7.01 3m89A1 ASN 48 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 3m89A1 GLY 49 H 0.13 0.48 -0.60 -0.55 8.43 7.90 3m89A1 GLY 49 HA2 0.06 0.08 0.26 -0.51 4.01 3.89 3m89A1 GLY 49 HA3 0.05 0.11 0.67 -0.51 4.01 4.34 3m89A1 THR 50 H 0.14 -0.03 -0.38 -0.55 8.28 7.47 3m89A1 THR 50 HA 0.08 0.09 0.44 -0.75 4.39 4.25 3m89A1 THR 50 HB 0.10 -0.02 0.03 -0.04 4.32 4.39 3m89A1 THR 50 HG23 0.39 -0.02 -0.13 -0.04 1.22 1.42 3m89A1 THR 51 H 0.07 0.06 0.15 -0.55 8.28 8.01 3m89A1 THR 51 HA -0.05 0.25 0.61 -0.75 4.39 4.44 3m89A1 THR 51 HB 0.05 -0.08 0.08 -0.04 4.32 4.33 3m89A1 THR 51 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 3m89A1 CYS 52 H -0.26 0.65 0.23 -0.55 8.50 8.58 3m89A1 CYS 52 HA -0.81 0.03 0.45 -0.75 4.58 3.50 3m89A1 CYS 52 HB2 -0.60 0.06 0.06 -0.04 2.97 2.45 3m89A1 CYS 52 HB3 -1.19 -0.07 -0.11 -0.04 2.97 1.55 3m89A1 TYR 53 H -0.00 0.21 0.05 -0.55 8.29 7.99 3m89A1 TYR 53 HA 0.11 0.34 1.10 -0.75 4.56 5.37 3m89A1 TYR 53 HB2 0.14 -0.05 -0.08 -0.04 3.06 3.03 3m89A1 TYR 53 HB3 0.13 0.14 -0.06 -0.04 2.98 3.15 3m89A1 TYR 53 HD2 0.23 0.19 0.05 -0.04 7.15 7.59 3m89A1 TYR 53 HE2 0.08 -0.00 0.01 -0.04 6.85 6.90 3m89A1 PRO 54 HA 0.14 0.02 0.57 -0.51 4.44 4.66 3m89A1 PRO 54 HB2 0.21 0.09 0.02 -0.04 2.28 2.56 3m89A1 PRO 54 HB3 0.15 0.01 0.10 -0.04 2.02 2.24 3m89A1 PRO 54 HG2 0.42 -0.08 0.19 -0.04 2.03 2.52 3m89A1 PRO 54 HG3 0.27 0.05 0.04 -0.04 2.03 2.35 3m89A1 PRO 54 HD2 0.26 0.28 0.31 -0.04 3.68 4.49 3m89A1 PRO 54 HD3 0.18 0.14 0.07 -0.04 3.65 4.00 3m89A1 THR 55 H 0.12 0.17 0.25 -0.55 8.28 8.28 3m89A1 THR 55 HA 0.29 0.39 1.03 -0.75 4.39 5.34 3m89A1 THR 55 HB 0.11 -0.04 0.00 -0.04 4.32 4.35 3m89A1 THR 55 HG23 0.18 0.03 -0.39 -0.04 1.22 1.00 3m89A1 LEU 56 H 0.18 0.67 0.43 -0.55 8.37 9.10 3m89A1 LEU 56 HA 0.03 0.23 0.92 -0.75 4.35 4.77 3m89A1 LEU 56 HB2 0.20 -0.04 0.07 -0.04 1.64 1.83 3m89A1 LEU 56 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 3m89A1 LEU 56 HG -0.15 -0.01 -0.27 -0.04 1.64 1.17 3m89A1 LEU 56 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 3m89A1 LEU 56 HD23 -0.07 0.02 0.07 -0.04 0.89 0.87 3m89A1 ALA 57 H -0.00 0.57 0.36 -0.55 8.40 8.78 3m89A1 ALA 57 HA -0.06 0.07 0.96 -0.75 4.34 4.56 3m89A1 ALA 57 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 3m89A1 VAL 58 H -0.19 0.47 0.26 -0.55 8.24 8.24 3m89A1 VAL 58 HA 0.02 0.51 1.08 -0.75 4.13 4.99 3m89A1 VAL 58 HB -0.81 -0.06 0.13 -0.04 2.12 1.34 3m89A1 VAL 58 HG13 0.27 -0.02 -0.08 -0.04 0.97 1.09 3m89A1 VAL 58 HG23 -0.14 0.02 -0.21 -0.04 0.95 0.58 3m89A1 ASN 59 H 0.20 0.73 0.36 -0.55 8.53 9.28 3m89A1 ASN 59 HA 0.11 -0.08 0.46 -0.75 4.76 4.50 3m89A1 ASN 59 HB2 0.04 0.14 -0.45 -0.04 2.88 2.57 3m89A1 ASN 59 HB3 0.10 0.09 -0.09 -0.04 2.79 2.86 3m89A1 ASN 59 HD21 0.09 -0.07 0.17 -0.04 7.03 7.18 3m89A1 ASN 59 HD22 0.16 -0.23 0.30 -0.04 7.74 7.93 3m89A1 PHE 60 H 0.30 0.05 0.19 -0.55 8.34 8.32 3m89A1 PHE 60 HA 0.26 0.04 0.72 -0.75 4.62 4.87 3m89A1 PHE 60 HB2 0.12 -0.01 0.15 -0.04 3.15 3.36 3m89A1 PHE 60 HB3 0.08 -0.05 0.16 -0.04 3.06 3.22 3m89A1 PHE 60 HD2 0.12 -0.04 0.04 -0.04 7.28 7.36 3m89A1 PHE 60 HE2 0.07 0.14 0.01 -0.04 7.38 7.56 3m89A1 PHE 60 HZ 0.06 0.05 -0.00 -0.04 7.32 7.39 3m89A1 ALA 61 H 0.13 0.03 0.07 -0.55 8.40 8.09 3m89A1 ALA 61 HA -0.24 0.29 0.96 -0.75 4.34 4.59 3m89A1 ALA 61 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.35 3m89A1 GLU 62 H -0.24 0.19 0.10 -0.55 8.60 8.11 3m89A1 GLU 62 HA 0.11 0.17 0.25 -0.75 4.29 4.07 3m89A1 GLU 62 HB2 -0.06 0.00 -0.02 -0.04 2.09 1.97 3m89A1 GLU 62 HB3 0.03 0.11 0.05 -0.04 1.99 2.13 3m89A1 GLU 62 HG2 -0.75 0.07 0.06 -0.04 2.34 1.68 3m89A1 GLU 62 HG3 -0.30 -0.12 0.14 -0.04 2.34 2.01 3m89A1 SER 63 H -0.05 -0.02 -0.23 -0.55 8.46 7.61 3m89A1 SER 63 HA -0.04 0.12 0.29 -0.75 4.49 4.10 3m89A1 SER 63 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 3m89A1 SER 63 HB3 -0.02 -0.12 -0.01 -0.04 3.93 3.73 3m89A1 ASP 64 H 0.01 0.05 -0.40 -0.55 8.40 7.51 3m89A1 ASP 64 HA -0.01 0.01 0.15 -0.75 4.63 4.04 3m89A1 ASP 64 HB2 0.04 0.22 0.01 -0.04 2.71 2.93 3m89A1 ASP 64 HB3 0.03 -0.07 0.05 -0.04 2.70 2.66 3m89A1 HIS 67 HA -0.01 -0.00 0.17 -0.75 4.63 4.03 3m89A1 HIS 67 HB2 -0.01 -0.02 0.15 -0.04 3.26 3.34 3m89A1 HIS 67 HB3 -0.02 -0.04 0.12 -0.04 3.20 3.22 3m89A1 HIS 67 HD2 -0.01 0.04 0.03 -0.04 6.97 6.99 3m89A1 HIS 67 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 3m89A1 LEU 68 H 0.05 0.17 -0.03 -0.55 8.37 8.02 3m89A1 LEU 68 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 3m89A1 LEU 68 HB2 0.02 0.11 -0.03 -0.04 1.64 1.70 3m89A1 LEU 68 HB3 0.01 -0.16 0.00 -0.04 1.64 1.45 3m89A1 LEU 68 HG 0.02 0.06 -0.16 -0.04 1.64 1.51 3m89A1 LEU 68 HD13 0.00 0.00 -0.12 -0.04 0.93 0.78 3m89A1 LEU 68 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 3m89A1 GLN 69 H -0.01 -0.02 0.17 -0.55 8.47 8.06 3m89A1 GLN 69 HA -0.01 0.25 0.87 -0.75 4.36 4.72 3m89A1 GLN 69 HB2 -0.03 0.06 -0.09 -0.04 2.15 2.06 3m89A1 GLN 69 HB3 -0.03 0.00 -0.00 -0.04 2.02 1.95 3m89A1 GLN 69 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.26 3m89A1 GLN 69 HG3 -0.02 0.02 0.01 -0.04 2.39 2.36 3m89A1 GLN 69 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 3m89A1 GLN 69 HE22 -0.01 0.00 0.04 -0.04 7.69 7.68 3m89A1 ASN 70 H -0.02 -0.09 0.11 -0.55 8.53 7.98 3m89A1 ASN 70 HA -0.01 0.27 0.90 -0.75 4.76 5.16 3m89A1 ASN 70 HB2 -0.03 0.08 0.02 -0.04 2.88 2.92 3m89A1 ASN 70 HB3 -0.02 0.15 -0.23 -0.04 2.79 2.65 3m89A1 ASN 70 HD21 -0.09 -0.06 -0.04 -0.04 7.03 6.80 3m89A1 ASN 70 HD22 -0.09 0.41 0.05 -0.04 7.74 8.08 3m89A1 ILE 71 H 0.00 -0.08 -0.10 -0.55 8.25 7.53 3m89A1 ILE 71 HA 0.01 0.21 0.72 -0.75 4.18 4.36 3m89A1 ILE 71 HB 0.01 -0.12 0.01 -0.04 1.89 1.75 3m89A1 ILE 71 HG12 0.03 0.17 -0.20 -0.04 1.49 1.45 3m89A1 ILE 71 HG13 0.02 -0.14 -0.17 -0.04 1.21 0.88 3m89A1 ILE 71 HG23 0.01 0.06 -0.27 -0.04 0.93 0.68 3m89A1 ILE 71 HD13 0.02 -0.01 -0.40 -0.04 0.88 0.46 3m89A1 ILE 72 H 0.00 0.22 0.06 -0.55 8.25 7.98 3m89A1 ILE 72 HA 0.00 0.09 0.26 -0.75 4.18 3.78 3m89A1 ILE 72 HB -0.00 -0.08 0.09 -0.04 1.89 1.85 3m89A1 ILE 72 HG12 -0.00 0.11 0.09 -0.04 1.49 1.65 3m89A1 ILE 72 HG13 -0.01 -0.30 -0.19 -0.04 1.21 0.67 3m89A1 ILE 72 HG23 0.00 0.06 0.02 -0.04 0.93 0.96 3m89A1 ILE 72 HD13 -0.01 0.03 0.01 -0.04 0.88 0.87 3m89A1 LYS 73 H -0.00 0.14 0.12 -0.55 8.42 8.12 3m89A1 LYS 73 HA -0.00 0.13 0.33 -0.75 4.32 4.02 3m89A1 LYS 73 HB2 0.01 0.04 0.12 -0.04 1.87 1.99 3m89A1 LYS 73 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.80 3m89A1 LYS 73 HG2 -0.00 0.06 -0.26 -0.04 1.46 1.22 3m89A1 LYS 73 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 3m89A1 LYS 73 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3m89A1 LYS 73 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 3m89A1 LYS 73 HE2 0.02 0.04 -0.06 -0.04 2.99 2.94 3m89A1 LYS 73 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 3m89A1 GLU 74 H -0.02 0.04 -0.22 -0.55 8.60 7.86 3m89A1 GLU 74 HA -0.04 0.06 0.35 -0.75 4.29 3.90 3m89A1 GLU 74 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 3m89A1 GLU 74 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 3m89A1 GLU 74 HG2 -0.04 0.06 -0.07 -0.04 2.34 2.25 3m89A1 GLU 74 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3m89A1 ASP 75 H -0.03 0.20 -0.37 -0.55 8.40 7.66 3m89A1 ASP 75 HA -0.05 0.13 0.54 -0.75 4.63 4.50 3m89A1 ASP 75 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 3m89A1 ASP 75 HB3 -0.02 0.08 0.29 -0.04 2.70 3.01 3m89A1 ARG 76 H -0.05 0.46 -0.60 -0.55 8.46 7.72 3m89A1 ARG 76 HA -0.03 0.04 0.72 -0.75 4.34 4.32 3m89A1 ARG 76 HB2 -0.02 0.08 0.20 -0.04 1.90 2.12 3m89A1 ARG 76 HB3 -0.00 -0.08 -0.05 -0.04 1.80 1.63 3m89A1 ARG 76 HG2 -0.00 -0.06 -0.20 -0.04 1.67 1.37 3m89A1 ARG 76 HG3 -0.01 0.23 -0.30 -0.04 1.67 1.54 3m89A1 ARG 76 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.09 3m89A1 ARG 76 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.06 3m89A1 ILE 77 H -0.05 0.55 0.22 -0.55 8.25 8.43 3m89A1 ILE 77 HA -0.32 0.09 0.60 -0.75 4.18 3.80 3m89A1 ILE 77 HB 0.09 -0.08 0.10 -0.04 1.89 1.97 3m89A1 ILE 77 HG12 -0.01 0.15 0.02 -0.04 1.49 1.62 3m89A1 ILE 77 HG13 0.06 -0.04 -0.05 -0.04 1.21 1.14 3m89A1 ILE 77 HG23 -0.21 -0.00 -0.10 -0.04 0.93 0.57 3m89A1 ILE 77 HD13 -0.09 -0.00 -0.20 -0.04 0.88 0.55 3m89A1 HIS 78 H -0.73 0.24 0.21 -0.55 8.41 7.58 3m89A1 HIS 78 HA 0.11 0.42 0.95 -0.75 4.63 5.35 3m89A1 HIS 78 HB2 -0.09 0.08 -0.26 -0.04 3.26 2.96 3m89A1 HIS 78 HB3 -0.03 -0.00 -0.50 -0.04 3.20 2.62 3m89A1 HIS 78 HD2 -0.05 0.01 -0.09 -0.04 6.97 6.79 3m89A1 HIS 78 HE1 -0.09 -0.00 0.02 -0.04 7.75 7.63 3m89A1 PHE 79 H 0.40 0.21 0.28 -0.55 8.34 8.67 3m89A1 PHE 79 HA 0.23 0.25 0.79 -0.75 4.62 5.14 3m89A1 PHE 79 HB2 0.39 -0.07 0.06 -0.04 3.15 3.50 3m89A1 PHE 79 HB3 0.30 0.00 0.06 -0.04 3.06 3.39 3m89A1 PHE 79 HD2 0.42 -0.01 -0.10 -0.04 7.28 7.55 3m89A1 PHE 79 HE2 0.33 0.08 -0.07 -0.04 7.38 7.68 3m89A1 PHE 79 HZ 0.39 0.02 -0.10 -0.04 7.32 7.58 3m89A1 VAL 91 HA -0.07 0.06 0.26 -0.75 4.13 3.63 3m89A1 VAL 92 H -0.04 0.14 0.13 -0.55 8.24 7.91 3m89A1 VAL 92 HA -0.04 0.04 0.29 -0.75 4.13 3.67 3m89A1 VAL 92 HB -0.07 -0.00 -0.00 -0.04 2.12 2.00 3m89A1 VAL 92 HG13 -0.23 0.03 -0.27 -0.04 0.97 0.45 3m89A1 VAL 92 HG23 0.08 0.00 0.07 -0.04 0.95 1.06 3m89A1 THR 93 H -0.07 0.10 -0.26 -0.55 8.28 7.50 3m89A1 THR 93 HA -0.12 0.11 0.30 -0.75 4.39 3.92 3m89A1 THR 93 HB -0.10 -0.01 -0.00 -0.04 4.32 4.18 3m89A1 THR 93 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 3m89A1 ASP 94 H -0.05 0.19 -0.39 -0.55 8.40 7.60 3m89A1 ASP 94 HA -0.03 0.01 0.35 -0.75 4.63 4.21 3m89A1 ASP 94 HB2 -0.07 0.09 0.21 -0.04 2.71 2.91 3m89A1 ASP 94 HB3 -0.04 0.14 0.05 -0.04 2.70 2.80 3m89A1 LEU 95 H -0.11 0.27 -0.15 -0.55 8.37 7.83 3m89A1 LEU 95 HA -0.22 0.03 0.28 -0.75 4.35 3.69 3m89A1 LEU 95 HB2 -0.29 0.08 -0.04 -0.04 1.64 1.35 3m89A1 LEU 95 HB3 -1.12 -0.00 -0.06 -0.04 1.64 0.41 3m89A1 LEU 95 HG -0.23 0.02 0.22 -0.04 1.64 1.61 3m89A1 LEU 95 HD13 -0.27 -0.02 0.05 -0.04 0.93 0.65 3m89A1 LEU 95 HD23 -0.44 0.00 0.06 -0.04 0.89 0.47 3m89A1 PHE 96 H 0.17 0.21 -0.29 -0.55 8.34 7.87 3m89A1 PHE 96 HA -0.03 0.09 0.41 -0.75 4.62 4.34 3m89A1 PHE 96 HB2 -0.23 0.06 -0.05 -0.04 3.15 2.88 3m89A1 PHE 96 HB3 -0.19 -0.02 0.01 -0.04 3.06 2.82 3m89A1 PHE 96 HD2 -0.26 0.13 -0.06 -0.04 7.28 7.04 3m89A1 PHE 96 HE2 -0.30 0.01 -0.16 -0.04 7.38 6.88 3m89A1 PHE 96 HZ -1.03 -0.02 -0.10 -0.04 7.32 6.13 3m89A1 ASP 97 H 0.01 0.40 -0.58 -0.55 8.40 7.69 3m89A1 ASP 97 HA 0.01 0.05 0.43 -0.75 4.63 4.36 3m89A1 ASP 97 HB2 -0.01 0.14 0.09 -0.04 2.71 2.88 3m89A1 ASP 97 HB3 -0.01 0.12 0.18 -0.04 2.70 2.95 3m89A1 PRO 98 HA 0.02 -0.01 0.40 -0.51 4.44 4.34 3m89A1 PRO 98 HB2 0.02 -0.02 0.22 -0.04 2.28 2.46 3m89A1 PRO 98 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 3m89A1 PRO 98 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 3m89A1 PRO 98 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3m89A1 PRO 98 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 3m89A1 PRO 98 HD3 0.02 0.37 0.29 -0.04 3.65 4.29 3m89A1 GLU 99 H 0.01 0.88 0.08 -0.55 8.60 9.02 3m89A1 GLU 99 HA 0.01 0.01 0.38 -0.75 4.29 3.93 3m89A1 GLU 99 HB2 0.01 0.29 -0.13 -0.04 2.09 2.22 3m89A1 GLU 99 HB3 0.00 -0.14 -0.09 -0.04 1.99 1.72 3m89A1 GLU 99 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 3m89A1 GLU 99 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 3m89A1 THR 100 H -0.00 0.18 -0.01 -0.55 8.28 7.89 3m89A1 THR 100 HA -0.00 0.06 0.42 -0.75 4.39 4.12 3m89A1 THR 100 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 3m89A1 THR 100 HG23 -0.01 0.01 0.02 -0.04 1.22 1.19 3m89A1 ASN 101 H 0.01 0.25 -1.22 -0.55 8.53 7.02 3m89A1 ASN 101 HA 0.02 -0.01 0.36 -0.75 4.76 4.37 3m89A1 ASN 101 HB2 -0.02 0.10 -0.31 -0.04 2.88 2.60 3m89A1 ASN 101 HB3 -0.01 0.26 -0.04 -0.04 2.79 2.97 3m89A1 ASN 101 HD21 0.17 -0.12 -0.07 -0.04 7.03 6.97 3m89A1 ASN 101 HD22 0.12 0.14 -0.46 -0.04 7.74 7.50 3m89A1 PRO 102 HA 0.02 -0.03 0.45 -0.51 4.44 4.38 3m89A1 PRO 102 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 3m89A1 PRO 102 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 3m89A1 PRO 102 HG2 0.05 0.04 0.03 -0.04 2.03 2.11 3m89A1 PRO 102 HG3 0.03 0.03 0.06 -0.04 2.03 2.10 3m89A1 PRO 102 HD2 0.03 0.11 0.15 -0.04 3.68 3.94 3m89A1 PRO 102 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 3m89A1 ASN 103 H 0.01 0.10 0.19 -0.55 8.53 8.30 3m89A1 ASN 103 HA -0.01 -0.04 0.38 -0.75 4.76 4.34 3m89A1 ASN 103 HB2 -0.02 -0.02 -0.08 -0.04 2.88 2.72 3m89A1 ASN 103 HB3 -0.04 0.24 0.06 -0.04 2.79 3.01 3m89A1 ASN 103 HD21 -0.06 0.03 0.03 -0.04 7.03 6.99 3m89A1 ASN 103 HD22 -0.03 0.01 0.05 -0.04 7.74 7.72 3m89A1 ALA 104 H 0.04 0.11 -0.09 -0.55 8.40 7.91 3m89A1 ALA 104 HA 0.17 0.30 0.39 -0.75 4.34 4.44 3m89A1 ALA 104 HB3 0.03 0.08 -0.26 -0.04 1.41 1.23 3m89A1 ASN 105 H 0.02 0.04 -0.13 -0.55 8.53 7.92 3m89A1 ASN 105 HA 0.05 0.14 0.42 -0.75 4.76 4.62 3m89A1 ASN 105 HB2 0.03 0.04 0.05 -0.04 2.88 2.96 3m89A1 ASN 105 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 3m89A1 ASN 105 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.92 3m89A1 ASN 105 HD22 0.01 0.04 -0.13 -0.04 7.74 7.62 3m89A1 GLY 106 H -0.05 0.19 -0.64 -0.55 8.43 7.38 3m89A1 GLY 106 HA2 -0.06 0.02 0.35 -0.51 4.01 3.81 3m89A1 GLY 106 HA3 -0.20 0.13 0.28 -0.51 4.01 3.71 3m89A1 TYR 107 H -0.15 0.37 -0.15 -0.55 8.29 7.82 3m89A1 TYR 107 HA 0.16 0.03 0.40 -0.75 4.56 4.39 3m89A1 TYR 107 HB2 -0.80 0.19 -0.01 -0.04 3.06 2.40 3m89A1 TYR 107 HB3 -0.93 -0.06 -0.03 -0.04 2.98 1.91 3m89A1 TYR 107 HD2 0.12 0.06 0.02 -0.04 7.15 7.31 3m89A1 TYR 107 HE2 0.07 0.13 -0.03 -0.04 6.85 6.98 3m89A1 LEU 108 H 0.08 0.32 -0.36 -0.55 8.37 7.86 3m89A1 LEU 108 HA 0.32 0.03 0.39 -0.75 4.35 4.33 3m89A1 LEU 108 HB2 0.14 0.11 0.11 -0.04 1.64 1.96 3m89A1 LEU 108 HB3 0.11 0.04 0.20 -0.04 1.64 1.94 3m89A1 LEU 108 HG 0.17 -0.01 -0.11 -0.04 1.64 1.64 3m89A1 LEU 108 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.78 3m89A1 LEU 108 HD23 0.07 0.01 -0.01 -0.04 0.89 0.91 3m89A1 ASP 109 H 0.10 0.95 0.07 -0.55 8.40 8.98 3m89A1 ASP 109 HA 0.13 0.03 0.37 -0.75 4.63 4.40 3m89A1 ASP 109 HB2 0.05 0.05 0.08 -0.04 2.71 2.85 3m89A1 ASP 109 HB3 0.05 -0.05 0.04 -0.04 2.70 2.71 3m89A1 LYS 110 H 0.15 0.48 -0.35 -0.55 8.42 8.14 3m89A1 LYS 110 HA 0.08 0.00 0.43 -0.75 4.32 4.08 3m89A1 LYS 110 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 3m89A1 LYS 110 HB3 0.27 0.11 0.12 -0.04 1.79 2.25 3m89A1 LYS 110 HG2 -0.13 0.01 -0.09 -0.04 1.46 1.21 3m89A1 LYS 110 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.40 3m89A1 LYS 110 HD2 -0.08 0.00 0.00 -0.04 1.69 1.57 3m89A1 LYS 110 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 3m89A1 LYS 110 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 3m89A1 LYS 110 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 3m89A1 LEU 111 H 0.42 0.59 -0.10 -0.55 8.37 8.72 3m89A1 LEU 111 HA 0.49 -0.02 0.39 -0.75 4.35 4.46 3m89A1 LEU 111 HB2 0.57 0.17 0.16 -0.04 1.64 2.51 3m89A1 LEU 111 HB3 0.35 0.09 0.07 -0.04 1.64 2.11 3m89A1 LEU 111 HG 0.64 -0.06 -0.03 -0.04 1.64 2.15 3m89A1 LEU 111 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 3m89A1 LEU 111 HD23 0.47 -0.01 -0.11 -0.04 0.89 1.21 3m89A1 ALA 112 H 0.32 0.68 -0.13 -0.55 8.40 8.73 3m89A1 ALA 112 HA 0.19 0.03 0.34 -0.75 4.34 4.14 3m89A1 ALA 112 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 3m89A1 GLN 113 H 0.13 0.56 -0.19 -0.55 8.47 8.42 3m89A1 GLN 113 HA 0.05 0.02 0.44 -0.75 4.36 4.12 3m89A1 GLN 113 HB2 0.05 0.05 0.17 -0.04 2.15 2.38 3m89A1 GLN 113 HB3 0.03 -0.07 0.02 -0.04 2.02 1.96 3m89A1 GLN 113 HG2 0.05 -0.06 0.02 -0.04 2.40 2.36 3m89A1 GLN 113 HG3 0.06 0.41 0.05 -0.04 2.39 2.87 3m89A1 GLN 113 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3m89A1 GLN 113 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 3m89A1 GLU 114 H 0.11 0.72 -0.03 -0.55 8.60 8.85 3m89A1 GLU 114 HA 0.01 0.01 0.42 -0.75 4.29 3.96 3m89A1 GLU 114 HB2 0.14 0.08 0.14 -0.04 2.09 2.42 3m89A1 GLU 114 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 3m89A1 GLU 114 HG2 0.02 0.12 0.07 -0.04 2.34 2.51 3m89A1 GLU 114 HG3 -0.04 -0.06 -0.00 -0.04 2.34 2.19 3m89A1 LEU 115 H 0.18 0.70 -0.16 -0.55 8.37 8.54 3m89A1 LEU 115 HA 0.17 0.00 0.39 -0.75 4.35 4.17 3m89A1 LEU 115 HB2 0.24 0.21 0.10 -0.04 1.64 2.15 3m89A1 LEU 115 HB3 0.25 0.02 -0.11 -0.04 1.64 1.76 3m89A1 LEU 115 HG 0.65 -0.02 -0.06 -0.04 1.64 2.17 3m89A1 LEU 115 HD13 0.42 -0.01 -0.10 -0.04 0.93 1.21 3m89A1 LEU 115 HD23 0.29 -0.01 -0.13 -0.04 0.89 1.01 3m89A1 GLY 116 H 0.08 0.63 -0.20 -0.55 8.43 8.40 3m89A1 GLY 116 HA2 0.11 0.01 0.35 -0.51 4.01 3.96 3m89A1 GLY 116 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 3m89A1 ARG 117 H 0.01 0.54 -0.22 -0.55 8.46 8.23 3m89A1 ARG 117 HA -0.00 0.10 0.56 -0.75 4.34 4.25 3m89A1 ARG 117 HB2 -0.02 -0.09 0.06 -0.04 1.90 1.81 3m89A1 ARG 117 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.77 3m89A1 ARG 117 HG2 -0.01 0.06 0.07 -0.04 1.67 1.74 3m89A1 ARG 117 HG3 -0.06 0.20 0.04 -0.04 1.67 1.81 3m89A1 ARG 117 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.03 3m89A1 ARG 117 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 3m89A1 LYS 118 H -0.17 0.35 -0.23 -0.55 8.42 7.82 3m89A1 LYS 118 HA -0.16 0.12 0.79 -0.75 4.32 4.32 3m89A1 LYS 118 HB2 -0.29 -0.01 0.03 -0.04 1.87 1.55 3m89A1 LYS 118 HB3 -0.96 0.04 0.03 -0.04 1.79 0.86 3m89A1 LYS 118 HG2 -0.41 -0.01 -0.20 -0.04 1.46 0.80 3m89A1 LYS 118 HG3 -0.49 -0.01 -0.15 -0.04 1.46 0.78 3m89A1 LYS 118 HD2 -0.12 0.05 0.08 -0.04 1.69 1.65 3m89A1 LYS 118 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.46 3m89A1 LYS 118 HE2 -0.02 0.09 0.06 -0.04 2.99 3.08 3m89A1 LYS 118 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.98 3m89A1 PHE 119 H -0.07 0.47 -0.10 -0.55 8.34 8.09 3m89A1 PHE 119 HA 0.08 0.18 0.83 -0.75 4.62 4.96 3m89A1 PHE 119 HB2 0.22 0.14 0.05 -0.04 3.15 3.53 3m89A1 PHE 119 HB3 0.14 -0.13 0.13 -0.04 3.06 3.16 3m89A1 PHE 119 HD2 0.21 0.06 -0.06 -0.04 7.28 7.45 3m89A1 PHE 119 HE2 0.19 0.07 -0.18 -0.04 7.38 7.42 3m89A1 PHE 119 HZ 0.16 0.04 -0.23 -0.04 7.32 7.24 3m89A1 THR 120 H 0.07 0.28 -0.38 -0.55 8.28 7.70 3m89A1 THR 120 HA 0.10 0.19 0.79 -0.75 4.39 4.71 3m89A1 THR 120 HB 0.06 0.54 0.10 -0.04 4.32 4.98 3m89A1 THR 120 HG23 0.04 0.05 -0.27 -0.04 1.22 1.00 3m89A1 ASN 121 H 0.05 0.38 0.09 -0.55 8.53 8.51 3m89A1 ASN 121 HA 0.03 0.21 0.59 -0.75 4.76 4.83 3m89A1 ASN 121 HB2 0.02 -0.20 0.23 -0.04 2.88 2.89 3m89A1 ASN 121 HB3 0.03 0.13 0.07 -0.04 2.79 2.99 3m89A1 ASN 121 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.98 3m89A1 ASN 121 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 3m89A1 GLU 122 H 0.02 0.11 0.15 -0.55 8.60 8.33 3m89A1 GLU 122 HA 0.01 0.22 0.52 -0.75 4.29 4.29 3m89A1 GLU 122 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 3m89A1 GLU 122 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 3m89A1 GLU 122 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3m89A1 GLU 122 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 3m89A1 GLU 123 H 0.02 0.04 -0.05 -0.55 8.60 8.05 3m89A1 GLU 123 HA 0.01 0.22 0.65 -0.75 4.29 4.41 3m89A1 GLU 123 HB2 0.01 0.05 0.17 -0.04 2.09 2.27 3m89A1 GLU 123 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 3m89A1 GLU 123 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 3m89A1 GLU 123 HG3 0.02 0.02 -0.15 -0.04 2.34 2.19 3m89A1 GLY 124 H 0.02 0.28 -0.75 -0.55 8.43 7.43 3m89A1 GLY 124 HA2 0.03 0.12 0.16 -0.51 4.01 3.81 3m89A1 GLY 124 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 3m89A1 GLU 125 H 0.03 -0.10 -0.30 -0.55 8.60 7.68 3m89A1 GLU 125 HA 0.03 0.19 0.76 -0.75 4.29 4.52 3m89A1 GLU 125 HB2 0.02 -0.10 0.00 -0.04 2.09 1.98 3m89A1 GLU 125 HB3 0.02 0.12 0.00 -0.04 1.99 2.09 3m89A1 GLU 125 HG2 0.02 0.10 -0.13 -0.04 2.34 2.28 3m89A1 GLU 125 HG3 0.02 -0.11 -0.23 -0.04 2.34 1.98 3m89A1 VAL 126 H 0.05 0.13 0.18 -0.55 8.24 8.05 3m89A1 VAL 126 HA 0.10 0.29 0.58 -0.75 4.13 4.35 3m89A1 VAL 126 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 3m89A1 VAL 126 HG13 0.04 -0.06 -0.01 -0.04 0.97 0.89 3m89A1 VAL 126 HG23 0.10 0.01 0.06 -0.04 0.95 1.08 3m89A1 ILE 127 H 0.11 0.63 0.24 -0.55 8.25 8.67 3m89A1 ILE 127 HA 0.03 0.15 0.79 -0.75 4.18 4.40 3m89A1 ILE 127 HB 0.07 -0.04 0.12 -0.04 1.89 1.99 3m89A1 ILE 127 HG12 0.14 0.10 -0.44 -0.04 1.49 1.24 3m89A1 ILE 127 HG13 0.16 0.03 -0.19 -0.04 1.21 1.16 3m89A1 ILE 127 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 3m89A1 ILE 127 HD13 0.11 0.04 -0.10 -0.04 0.88 0.89 3m89A1 VAL 128 H -0.02 0.15 -0.12 -0.55 8.24 7.69 3m89A1 VAL 128 HA -0.03 0.17 0.87 -0.75 4.13 4.38 3m89A1 VAL 128 HB -0.23 0.13 -0.07 -0.04 2.12 1.90 3m89A1 VAL 128 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.71 3m89A1 VAL 128 HG23 -0.54 -0.02 -0.15 -0.04 0.95 0.20 3m89A1 ASP 129 H -0.10 0.56 0.27 -0.55 8.40 8.59 3m89A1 ASP 129 HA -0.07 0.17 0.74 -0.75 4.63 4.71 3m89A1 ASP 129 HB2 -0.11 -0.05 0.01 -0.04 2.71 2.51 3m89A1 ASP 129 HB3 -0.07 0.03 0.03 -0.04 2.70 2.64 3m89A1 GLN 130 H -0.16 0.34 0.07 -0.55 8.47 8.18 3m89A1 GLN 130 HA -0.09 0.25 0.55 -0.75 4.36 4.31 3m89A1 GLN 130 HB2 0.03 0.14 -0.33 -0.04 2.15 1.95 3m89A1 GLN 130 HB3 0.15 -0.14 -0.26 -0.04 2.02 1.72 3m89A1 GLN 130 HG2 0.12 0.03 -0.38 -0.04 2.40 2.13 3m89A1 GLN 130 HG3 0.06 0.08 -0.28 -0.04 2.39 2.21 3m89A1 GLN 130 HE21 0.13 0.04 -0.29 -0.04 6.97 6.81 3m89A1 GLN 130 HE22 0.07 0.05 -0.21 -0.04 7.69 7.55 3m89A1 PHE 131 H 0.11 0.65 0.26 -0.55 8.34 8.80 3m89A1 PHE 131 HA -0.16 0.16 0.96 -0.75 4.62 4.83 3m89A1 PHE 131 HB2 -0.28 -0.04 0.15 -0.04 3.15 2.94 3m89A1 PHE 131 HB3 -0.21 0.01 -0.01 -0.04 3.06 2.81 3m89A1 PHE 131 HD2 -0.28 0.16 -0.12 -0.04 7.28 7.00 3m89A1 PHE 131 HE2 -0.14 -0.07 -0.08 -0.04 7.38 7.05 3m89A1 PHE 131 HZ 0.08 0.02 -0.07 -0.04 7.32 7.31 3m89A1 LEU 132 H -0.15 0.70 0.26 -0.55 8.37 8.64 3m89A1 LEU 132 HA -0.30 0.30 0.91 -0.75 4.35 4.50 3m89A1 LEU 132 HB2 -1.09 -0.01 -0.09 -0.04 1.64 0.40 3m89A1 LEU 132 HB3 -0.66 -0.09 0.09 -0.04 1.64 0.94 3m89A1 LEU 132 HG -0.59 -0.05 -0.22 -0.04 1.64 0.74 3m89A1 LEU 132 HD13 -0.53 0.06 -0.20 -0.04 0.93 0.22 3m89A1 LEU 132 HD23 -1.87 -0.02 -0.13 -0.04 0.89 -1.17 3m89A1 ILE 133 H -0.15 0.72 0.25 -0.55 8.25 8.52 3m89A1 ILE 133 HA -0.08 0.28 1.07 -0.75 4.18 4.70 3m89A1 ILE 133 HB -0.07 0.02 0.04 -0.04 1.89 1.83 3m89A1 ILE 133 HG12 0.01 0.01 -0.11 -0.04 1.49 1.37 3m89A1 ILE 133 HG13 -0.10 -0.03 -0.27 -0.04 1.21 0.77 3m89A1 ILE 133 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.74 3m89A1 ILE 133 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 3m89A1 CYS 134 H -0.08 0.42 0.33 -0.55 8.50 8.62 3m89A1 CYS 134 HA -0.03 0.50 1.02 -0.75 4.58 5.32 3m89A1 CYS 134 HB2 -0.02 -0.12 0.17 -0.04 2.97 2.96 3m89A1 CYS 134 HB3 0.01 -0.06 0.06 -0.04 2.97 2.94 3m89A1 LEU 135 H 0.00 0.81 0.44 -0.55 8.37 9.08 3m89A1 LEU 135 HA -0.01 -0.08 0.69 -0.75 4.35 4.19 3m89A1 LEU 135 HB2 0.04 -0.15 0.06 -0.04 1.64 1.55 3m89A1 LEU 135 HB3 0.02 0.16 -0.18 -0.04 1.64 1.60 3m89A1 LEU 135 HG 0.03 0.17 -0.11 -0.04 1.64 1.69 3m89A1 LEU 135 HD13 0.05 -0.03 -0.46 -0.04 0.93 0.44 3m89A1 LEU 135 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 3m89A1 GLY 136 H 0.01 0.09 0.21 -0.55 8.43 8.19 3m89A1 GLY 136 HA2 0.03 0.14 1.02 -0.51 4.01 4.68 3m89A1 GLY 136 HA3 0.01 -0.08 0.38 -0.51 4.01 3.82 3m89A1 ALA 137 H 0.04 0.73 0.34 -0.55 8.40 8.96 3m89A1 ALA 137 HA 0.04 -0.04 0.52 -0.75 4.34 4.10 3m89A1 ALA 137 HB3 0.04 0.05 0.18 -0.04 1.41 1.64 3m89A1 GLY 138 H 0.02 0.16 0.13 -0.55 8.43 8.21 3m89A1 GLY 138 HA2 0.01 0.22 0.56 -0.51 4.01 4.30 3m89A1 GLY 138 HA3 0.02 0.14 0.89 -0.51 4.01 4.55 3m89A1 GLY 139 H 0.02 0.19 -0.27 -0.55 8.43 7.83 3m89A1 GLY 139 HA2 0.02 0.18 0.59 -0.51 4.01 4.29 3m89A1 GLY 139 HA3 0.02 -0.06 0.39 -0.51 4.01 3.84 3m89A1 GLY 140 H 0.02 0.09 0.21 -0.55 8.43 8.21 3m89A1 GLY 140 HA2 0.01 0.27 0.68 -0.51 4.01 4.46 3m89A1 GLY 140 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 3m89A1 VAL 141 H 0.04 0.08 0.19 -0.55 8.24 8.01 3m89A1 VAL 141 HA 0.12 0.15 0.46 -0.75 4.13 4.10 3m89A1 VAL 141 HB 0.07 -0.10 0.16 -0.04 2.12 2.21 3m89A1 VAL 141 HG13 0.18 0.04 -0.08 -0.04 0.97 1.07 3m89A1 VAL 141 HG23 0.09 0.00 0.12 -0.04 0.95 1.12 3m89A1 GLY 142 H 0.06 -0.08 -0.23 -0.55 8.43 7.63 3m89A1 GLY 142 HA2 0.08 0.23 0.35 -0.51 4.01 4.16 3m89A1 GLY 142 HA3 0.05 0.17 0.35 -0.51 4.01 4.07 3m89A1 THR 143 H 0.05 0.14 -0.13 -0.55 8.28 7.79 3m89A1 THR 143 HA 0.05 0.09 0.36 -0.75 4.39 4.13 3m89A1 THR 143 HB 0.02 0.10 0.03 -0.04 4.32 4.43 3m89A1 THR 143 HG23 0.03 0.07 0.09 -0.04 1.22 1.37 3m89A1 GLY 144 H 0.05 0.33 -0.38 -0.55 8.43 7.89 3m89A1 GLY 144 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 3m89A1 GLY 144 HA3 0.01 0.00 0.31 -0.51 4.01 3.83 3m89A1 TRP 145 H 0.24 0.52 -0.28 -0.55 7.97 7.90 3m89A1 TRP 145 HA -0.13 0.02 0.40 -0.75 4.62 4.16 3m89A1 TRP 145 HB2 -0.04 0.20 0.18 -0.04 3.23 3.53 3m89A1 TRP 145 HB3 -0.05 0.06 -0.09 -0.04 3.23 3.10 3m89A1 TRP 145 HD1 -0.04 -0.09 -0.04 -0.04 7.22 7.02 3m89A1 TRP 145 HE1 -0.09 -0.03 -0.10 -0.04 10.20 9.94 3m89A1 TRP 145 HE3 -0.06 0.03 -0.17 -0.04 7.59 7.35 3m89A1 TRP 145 HZ2 -0.06 0.01 -0.10 -0.04 7.44 7.25 3m89A1 TRP 145 HZ3 0.05 0.06 -0.13 -0.04 7.13 7.06 3m89A1 TRP 145 HH2 0.06 0.06 -0.12 -0.04 7.19 7.14 3m89A1 GLY 146 H 0.13 0.44 -0.13 -0.55 8.43 8.33 3m89A1 GLY 146 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 3m89A1 GLY 146 HA3 0.04 0.01 0.25 -0.51 4.01 3.80 3m89A1 SER 147 H -0.03 0.60 -0.16 -0.55 8.46 8.32 3m89A1 SER 147 HA -0.05 0.05 0.38 -0.75 4.49 4.11 3m89A1 SER 147 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 3m89A1 SER 147 HB3 -0.08 0.06 0.07 -0.04 3.93 3.94 3m89A1 LEU 148 H -0.23 0.38 -0.32 -0.55 8.37 7.66 3m89A1 LEU 148 HA -0.30 -0.00 0.37 -0.75 4.35 3.66 3m89A1 LEU 148 HB2 -0.58 -0.06 -0.02 -0.04 1.64 0.93 3m89A1 LEU 148 HB3 -0.79 0.12 0.15 -0.04 1.64 1.08 3m89A1 LEU 148 HG -0.94 0.03 -0.38 -0.04 1.64 0.31 3m89A1 LEU 148 HD13 -0.69 -0.01 -0.06 -0.04 0.93 0.13 3m89A1 LEU 148 HD23 -2.07 -0.01 -0.12 -0.04 0.89 -1.36 3m89A1 VAL 149 H -0.22 0.65 -0.14 -0.55 8.24 7.98 3m89A1 VAL 149 HA -0.09 -0.01 0.34 -0.75 4.13 3.62 3m89A1 VAL 149 HB -0.08 0.17 0.12 -0.04 2.12 2.29 3m89A1 VAL 149 HG13 -0.19 0.00 -0.16 -0.04 0.97 0.57 3m89A1 VAL 149 HG23 0.13 0.03 -0.07 -0.04 0.95 1.00 3m89A1 LEU 150 H -0.14 0.39 -0.27 -0.55 8.37 7.81 3m89A1 LEU 150 HA -0.28 0.06 0.40 -0.75 4.35 3.77 3m89A1 LEU 150 HB2 -0.09 0.09 0.15 -0.04 1.64 1.75 3m89A1 LEU 150 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3m89A1 LEU 150 HG -0.16 0.02 0.01 -0.04 1.64 1.47 3m89A1 LEU 150 HD13 -0.36 0.01 -0.03 -0.04 0.93 0.52 3m89A1 LEU 150 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 3m89A1 GLN 151 H -0.10 0.39 -0.16 -0.55 8.47 8.05 3m89A1 GLN 151 HA 0.02 0.03 0.37 -0.75 4.36 4.02 3m89A1 GLN 151 HB2 -0.07 0.00 0.10 -0.04 2.15 2.14 3m89A1 GLN 151 HB3 -0.14 0.09 0.05 -0.04 2.02 1.98 3m89A1 GLN 151 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.25 3m89A1 GLN 151 HG3 -0.05 0.01 -0.08 -0.04 2.39 2.23 3m89A1 GLN 151 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 3m89A1 GLN 151 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 3m89A1 LEU 152 H -0.11 0.43 -0.33 -0.55 8.37 7.82 3m89A1 LEU 152 HA -0.12 0.03 0.39 -0.75 4.35 3.91 3m89A1 LEU 152 HB2 0.10 0.14 0.13 -0.04 1.64 1.97 3m89A1 LEU 152 HB3 -0.27 -0.08 -0.02 -0.04 1.64 1.23 3m89A1 LEU 152 HG -0.44 0.25 -0.03 -0.04 1.64 1.38 3m89A1 LEU 152 HD13 -0.76 -0.03 -0.13 -0.04 0.93 -0.02 3m89A1 LEU 152 HD23 -0.76 -0.02 -0.07 -0.04 0.89 0.01 3m89A1 ILE 153 H 0.09 0.62 -0.06 -0.55 8.25 8.34 3m89A1 ILE 153 HA 0.28 -0.02 0.47 -0.75 4.18 4.16 3m89A1 ILE 153 HB -0.04 0.10 0.16 -0.04 1.89 2.07 3m89A1 ILE 153 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.44 3m89A1 ILE 153 HG13 0.03 0.21 0.12 -0.04 1.21 1.53 3m89A1 ILE 153 HG23 0.15 0.01 -0.12 -0.04 0.93 0.92 3m89A1 ILE 153 HD13 -0.36 -0.03 -0.08 -0.04 0.88 0.36 3m89A1 ARG 154 H 0.18 0.53 -0.11 -0.55 8.46 8.51 3m89A1 ARG 154 HA 0.21 0.03 0.38 -0.75 4.34 4.21 3m89A1 ARG 154 HB2 0.11 0.10 0.11 -0.04 1.90 2.18 3m89A1 ARG 154 HB3 0.09 -0.07 0.05 -0.04 1.80 1.84 3m89A1 ARG 154 HG2 0.15 -0.02 0.04 -0.04 1.67 1.80 3m89A1 ARG 154 HG3 0.46 0.13 0.07 -0.04 1.67 2.28 3m89A1 ARG 154 HD2 0.12 -0.04 -0.09 -0.04 3.22 3.17 3m89A1 ARG 154 HD3 0.08 -0.05 -0.01 -0.04 3.22 3.20 3m89A1 GLU 155 H 0.09 0.23 -0.66 -0.55 8.60 7.72 3m89A1 GLU 155 HA 0.07 0.10 0.69 -0.75 4.29 4.39 3m89A1 GLU 155 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 3m89A1 GLU 155 HB3 0.06 -0.07 0.13 -0.04 1.99 2.07 3m89A1 GLU 155 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 3m89A1 GLU 155 HG3 0.03 0.07 -0.06 -0.04 2.34 2.33 3m89A1 GLN 156 H 0.14 0.56 -0.46 -0.55 8.47 8.16 3m89A1 GLN 156 HA 0.14 0.08 0.31 -0.75 4.36 4.14 3m89A1 GLN 156 HB2 0.07 0.09 0.01 -0.04 2.15 2.29 3m89A1 GLN 156 HB3 0.08 -0.03 0.14 -0.04 2.02 2.17 3m89A1 GLN 156 HG2 0.11 0.04 -0.02 -0.04 2.40 2.49 3m89A1 GLN 156 HG3 0.09 0.03 -0.30 -0.04 2.39 2.17 3m89A1 GLN 156 HE21 0.04 -0.09 -0.03 -0.04 6.97 6.86 3m89A1 GLN 156 HE22 0.06 0.05 -0.06 -0.04 7.69 7.69 3m89A1 PHE 157 H 0.20 0.55 -0.09 -0.55 8.34 8.44 3m89A1 PHE 157 HA -0.12 0.06 0.37 -0.75 4.62 4.18 3m89A1 PHE 157 HB2 -0.18 0.01 0.04 -0.04 3.15 2.98 3m89A1 PHE 157 HB3 -0.44 -0.09 -0.05 -0.04 3.06 2.44 3m89A1 PHE 157 HD2 -1.01 0.02 -0.13 -0.04 7.28 6.11 3m89A1 PHE 157 HE2 -0.23 -0.03 -0.11 -0.04 7.38 6.97 3m89A1 PHE 157 HZ -0.05 -0.07 -0.16 -0.04 7.32 6.99 3m89A1 PHE 158 H 0.21 0.05 -0.11 -0.55 8.34 7.93 3m89A1 PHE 158 HA -0.24 0.10 0.53 -0.75 4.62 4.26 3m89A1 PHE 158 HB2 -0.02 0.07 0.07 -0.04 3.15 3.23 3m89A1 PHE 158 HB3 -0.21 0.03 0.01 -0.04 3.06 2.86 3m89A1 PHE 158 HD2 -0.65 0.02 -0.08 -0.04 7.28 6.52 3m89A1 PHE 158 HE2 -0.12 -0.02 -0.07 -0.04 7.38 7.13 3m89A1 PHE 158 HZ -0.01 -0.06 -0.09 -0.04 7.32 7.12 3m89A1 PRO 159 HA 0.10 0.12 0.48 -0.51 4.44 4.63 3m89A1 PRO 159 HB2 0.12 -0.02 0.07 -0.04 2.28 2.41 3m89A1 PRO 159 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 3m89A1 PRO 159 HG2 0.41 0.03 -0.06 -0.04 2.03 2.37 3m89A1 PRO 159 HG3 0.22 0.01 0.02 -0.04 2.03 2.23 3m89A1 PRO 159 HD2 0.16 0.02 0.18 -0.04 3.68 4.00 3m89A1 PRO 159 HD3 -0.07 0.23 0.19 -0.04 3.65 3.96 3m89A1 CYS 160 H 0.48 0.10 -0.32 -0.55 8.50 8.21 3m89A1 CYS 160 HA 0.13 0.17 0.67 -0.75 4.58 4.80 3m89A1 CYS 160 HB2 0.14 -0.13 -0.18 -0.04 2.97 2.76 3m89A1 CYS 160 HB3 0.02 0.23 -0.01 -0.04 2.97 3.18 3m89A1 PRO 161 HA 0.05 0.20 0.60 -0.51 4.44 4.77 3m89A1 PRO 161 HB2 0.03 -0.09 0.00 -0.04 2.28 2.18 3m89A1 PRO 161 HB3 -0.00 0.40 0.12 -0.04 2.02 2.49 3m89A1 PRO 161 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 3m89A1 PRO 161 HG3 0.03 0.03 -0.11 -0.04 2.03 1.95 3m89A1 PRO 161 HD2 0.03 0.27 0.27 -0.04 3.68 4.22 3m89A1 PRO 161 HD3 0.06 0.10 0.19 -0.04 3.65 3.96 3m89A1 VAL 162 H -0.06 0.64 0.43 -0.55 8.24 8.70 3m89A1 VAL 162 HA -0.01 0.17 1.20 -0.75 4.13 4.74 3m89A1 VAL 162 HB -0.49 -0.02 0.04 -0.04 2.12 1.60 3m89A1 VAL 162 HG13 -0.25 0.01 0.20 -0.04 0.97 0.89 3m89A1 VAL 162 HG23 -0.27 -0.03 -0.12 -0.04 0.95 0.49 3m89A1 SER 163 H -0.09 0.94 0.36 -0.55 8.46 9.12 3m89A1 SER 163 HA -0.09 0.25 0.81 -0.75 4.49 4.70 3m89A1 SER 163 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.87 3m89A1 SER 163 HB3 -0.14 0.01 0.05 -0.04 3.93 3.81 3m89A1 LEU 165 HA 0.04 0.03 0.41 -0.75 4.35 4.07 3m89A1 LEU 165 HB2 -0.05 0.00 -0.09 -0.04 1.64 1.45 3m89A1 LEU 165 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 3m89A1 LEU 165 HG 0.05 -0.07 -0.31 -0.04 1.64 1.27 3m89A1 LEU 165 HD13 0.17 0.04 -0.13 -0.04 0.93 0.97 3m89A1 LEU 165 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.79 3m89A1 ILE 166 H 0.08 0.69 0.36 -0.55 8.25 8.83 3m89A1 ILE 166 HA 0.04 0.38 1.25 -0.75 4.18 5.09 3m89A1 ILE 166 HB 0.10 -0.04 0.07 -0.04 1.89 1.98 3m89A1 ILE 166 HG12 0.03 0.02 -0.20 -0.04 1.49 1.30 3m89A1 ILE 166 HG13 0.03 0.09 -0.22 -0.04 1.21 1.07 3m89A1 ILE 166 HG23 0.06 -0.04 -0.17 -0.04 0.93 0.75 3m89A1 ILE 166 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.78 3m89A1 SER 167 H 0.04 0.34 0.49 -0.55 8.46 8.78 3m89A1 SER 167 HA 0.05 0.26 0.92 -0.75 4.49 4.97 3m89A1 SER 167 HB2 0.06 0.03 0.05 -0.04 3.95 4.05 3m89A1 SER 167 HB3 0.03 0.04 0.06 -0.04 3.93 4.01 3m89A1 LEU 168 H 0.05 0.60 0.56 -0.55 8.37 9.04 3m89A1 LEU 168 HA 0.03 0.13 0.90 -0.75 4.35 4.66 3m89A1 LEU 168 HB2 0.01 -0.13 0.27 -0.04 1.64 1.75 3m89A1 LEU 168 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 3m89A1 LEU 168 HG 0.04 0.16 -0.01 -0.04 1.64 1.78 3m89A1 LEU 168 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3m89A1 LEU 168 HD23 0.05 0.02 -0.14 -0.04 0.89 0.77 3m89A1 PRO 169 HA 0.06 0.10 0.55 -0.51 4.44 4.65 3m89A1 PRO 169 HB2 0.02 -0.13 0.12 -0.04 2.28 2.25 3m89A1 PRO 169 HB3 0.03 0.14 0.15 -0.04 2.02 2.30 3m89A1 PRO 169 HG2 -0.01 -0.02 -0.20 -0.04 2.03 1.76 3m89A1 PRO 169 HG3 0.01 0.12 -0.25 -0.04 2.03 1.86 3m89A1 PRO 169 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 3m89A1 PRO 169 HD3 0.02 0.28 0.06 -0.04 3.65 3.98 3m89A1 SER 170 H 0.03 0.28 0.22 -0.55 8.46 8.44 3m89A1 SER 170 HA -0.01 0.04 0.37 -0.75 4.49 4.13 3m89A1 SER 170 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 3m89A1 SER 170 HB3 -0.02 0.25 0.15 -0.04 3.93 4.27 3m89A1 GLY 171 H -0.02 0.19 0.08 -0.55 8.43 8.14 3m89A1 GLY 171 HA2 -0.01 0.07 0.36 -0.51 4.01 3.91 3m89A1 GLY 171 HA3 0.00 0.16 0.49 -0.51 4.01 4.15 3m89A1 ASP 172 H -0.00 0.03 -0.63 -0.55 8.40 7.25 3m89A1 ASP 172 HA -0.00 0.34 0.95 -0.75 4.63 5.16 3m89A1 ASP 172 HB2 0.01 0.16 -0.09 -0.04 2.71 2.76 3m89A1 ASP 172 HB3 0.01 -0.07 0.11 -0.04 2.70 2.70 3m89A1 PRO 173 HA -0.02 0.06 0.48 -0.51 4.44 4.44 3m89A1 PRO 173 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 3m89A1 PRO 173 HB3 -0.02 0.11 0.14 -0.04 2.02 2.22 3m89A1 PRO 173 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.05 3m89A1 PRO 173 HG3 -0.01 0.16 0.03 -0.04 2.03 2.17 3m89A1 PRO 173 HD2 -0.00 0.15 0.26 -0.04 3.68 4.04 3m89A1 PRO 173 HD3 -0.01 0.21 0.07 -0.04 3.65 3.88 3m89A1 ASP 174 H -0.01 0.16 -0.13 -0.55 8.40 7.87 3m89A1 ASP 174 HA -0.01 0.14 0.50 -0.75 4.63 4.50 3m89A1 ASP 174 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 3m89A1 ASP 174 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 3m89A1 GLU 175 H -0.00 0.08 -0.24 -0.55 8.60 7.89 3m89A1 GLU 175 HA 0.00 0.34 0.65 -0.75 4.29 4.53 3m89A1 GLU 175 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 3m89A1 GLU 175 HB3 0.01 -0.04 0.10 -0.04 1.99 2.01 3m89A1 GLU 175 HG2 0.01 0.17 -0.05 -0.04 2.34 2.43 3m89A1 GLU 175 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 3m89A1 ILE 176 H -0.02 0.51 -0.05 -0.55 8.25 8.15 3m89A1 ILE 176 HA -0.04 0.02 0.40 -0.75 4.18 3.82 3m89A1 ILE 176 HB -0.04 0.08 0.18 -0.04 1.89 2.07 3m89A1 ILE 176 HG12 -0.04 0.04 -0.06 -0.04 1.49 1.38 3m89A1 ILE 176 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.08 3m89A1 ILE 176 HG23 -0.09 0.02 -0.16 -0.04 0.93 0.67 3m89A1 ILE 176 HD13 -0.03 -0.04 -0.18 -0.04 0.88 0.59 3m89A1 ASN 177 H -0.03 0.58 -0.09 -0.55 8.53 8.44 3m89A1 ASN 177 HA -0.05 0.03 0.36 -0.75 4.76 4.34 3m89A1 ASN 177 HB2 -0.02 0.04 0.14 -0.04 2.88 3.00 3m89A1 ASN 177 HB3 -0.02 0.07 0.14 -0.04 2.79 2.95 3m89A1 ASN 177 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 3m89A1 ASN 177 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 3m89A1 ASN 178 H -0.01 0.37 -0.30 -0.55 8.53 8.04 3m89A1 ASN 178 HA 0.00 0.05 0.46 -0.75 4.76 4.52 3m89A1 ASN 178 HB2 0.00 0.11 0.30 -0.04 2.88 3.25 3m89A1 ASN 178 HB3 0.01 -0.14 0.06 -0.04 2.79 2.67 3m89A1 ASN 178 HD21 0.00 -0.10 -0.00 -0.04 7.03 6.89 3m89A1 ASN 178 HD22 0.00 0.23 0.02 -0.04 7.74 7.95 3m89A1 ALA 179 H -0.01 0.57 -0.07 -0.55 8.40 8.34 3m89A1 ALA 179 HA 0.03 -0.05 0.58 -0.75 4.34 4.14 3m89A1 ALA 179 HB3 -0.00 0.02 0.10 -0.04 1.41 1.50 3m89A1 LEU 180 H -0.06 0.66 -0.02 -0.55 8.37 8.40 3m89A1 LEU 180 HA -0.04 0.01 0.39 -0.75 4.35 3.96 3m89A1 LEU 180 HB2 -0.09 0.09 0.08 -0.04 1.64 1.67 3m89A1 LEU 180 HB3 -0.27 -0.01 0.04 -0.04 1.64 1.36 3m89A1 LEU 180 HG -0.19 0.18 -0.05 -0.04 1.64 1.54 3m89A1 LEU 180 HD13 -0.25 -0.02 -0.06 -0.04 0.93 0.56 3m89A1 LEU 180 HD23 -0.74 -0.02 -0.00 -0.04 0.89 0.08 3m89A1 VAL 181 H 0.02 0.40 -0.31 -0.55 8.24 7.80 3m89A1 VAL 181 HA 0.07 0.04 0.43 -0.75 4.13 3.92 3m89A1 VAL 181 HB 0.02 0.09 0.19 -0.04 2.12 2.38 3m89A1 VAL 181 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3m89A1 VAL 181 HG23 0.02 0.11 0.07 -0.04 0.95 1.11 3m89A1 LEU 182 H 0.05 0.41 -0.09 -0.55 8.37 8.19 3m89A1 LEU 182 HA 0.04 0.04 0.36 -0.75 4.35 4.04 3m89A1 LEU 182 HB2 0.04 0.07 0.25 -0.04 1.64 1.96 3m89A1 LEU 182 HB3 0.07 0.05 0.10 -0.04 1.64 1.81 3m89A1 LEU 182 HG 0.02 0.01 0.06 -0.04 1.64 1.70 3m89A1 LEU 182 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 3m89A1 LEU 182 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 3m89A1 LEU 183 H 0.12 0.64 -0.01 -0.55 8.37 8.57 3m89A1 LEU 183 HA 0.19 0.02 0.35 -0.75 4.35 4.16 3m89A1 LEU 183 HB2 0.34 0.05 0.12 -0.04 1.64 2.12 3m89A1 LEU 183 HB3 0.23 0.00 0.03 -0.04 1.64 1.87 3m89A1 LEU 183 HG 0.12 0.12 0.07 -0.04 1.64 1.91 3m89A1 LEU 183 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.91 3m89A1 LEU 183 HD23 0.17 0.00 -0.02 -0.04 0.89 1.00 3m89A1 SER 184 H 0.18 0.48 -0.35 -0.55 8.46 8.23 3m89A1 SER 184 HA 0.03 0.01 0.48 -0.75 4.49 4.26 3m89A1 SER 184 HB2 0.19 0.01 0.14 -0.04 3.95 4.24 3m89A1 SER 184 HB3 0.11 0.15 0.18 -0.04 3.93 4.33 3m89A1 GLU 185 H 0.08 0.46 -0.12 -0.55 8.60 8.47 3m89A1 GLU 185 HA 0.07 0.01 0.50 -0.75 4.29 4.11 3m89A1 GLU 185 HB2 0.05 0.12 0.22 -0.04 2.09 2.44 3m89A1 GLU 185 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.95 3m89A1 GLU 185 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 3m89A1 GLU 185 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 3m89A1 ILE 186 H 0.09 0.51 -0.09 -0.55 8.25 8.21 3m89A1 ILE 186 HA 0.03 0.03 0.45 -0.75 4.18 3.94 3m89A1 ILE 186 HB 0.17 0.05 0.16 -0.04 1.89 2.22 3m89A1 ILE 186 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.38 3m89A1 ILE 186 HG13 0.04 0.06 -0.07 -0.04 1.21 1.19 3m89A1 ILE 186 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.62 3m89A1 ILE 186 HD13 0.06 -0.04 -0.12 -0.04 0.88 0.74 3m89A1 ASP 187 H 0.14 0.59 -0.03 -0.55 8.40 8.55 3m89A1 ASP 187 HA 0.15 0.04 0.38 -0.75 4.63 4.44 3m89A1 ASP 187 HB2 0.13 -0.03 0.15 -0.04 2.71 2.92 3m89A1 ASP 187 HB3 0.05 0.03 0.19 -0.04 2.70 2.93 3m89A1 GLU 188 H 0.08 0.41 -0.20 -0.55 8.60 8.34 3m89A1 GLU 188 HA 0.04 -0.01 0.43 -0.75 4.29 3.99 3m89A1 GLU 188 HB2 0.04 -0.00 0.15 -0.04 2.09 2.24 3m89A1 GLU 188 HB3 0.07 0.06 0.14 -0.04 1.99 2.21 3m89A1 GLU 188 HG2 0.02 0.01 -0.17 -0.04 2.34 2.16 3m89A1 GLU 188 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 3m89A1 PHE 189 H 0.19 0.46 -0.23 -0.55 8.34 8.21 3m89A1 PHE 189 HA 0.01 -0.07 0.26 -0.75 4.62 4.06 3m89A1 PHE 189 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.21 3m89A1 PHE 189 HB3 -0.03 0.23 0.20 -0.04 3.06 3.43 3m89A1 PHE 189 HD2 -0.03 0.04 0.04 -0.04 7.28 7.30 3m89A1 PHE 189 HE2 -0.04 -0.01 0.00 -0.04 7.38 7.29 3m89A1 PHE 189 HZ -0.02 0.00 -0.08 -0.04 7.32 7.19 3m89A1 ARG 191 HA 0.02 -0.08 0.37 -0.75 4.34 3.91 3m89A1 ARG 191 HB2 0.01 0.13 0.18 -0.04 1.90 2.18 3m89A1 ARG 191 HB3 0.01 -0.11 -0.00 -0.04 1.80 1.65 3m89A1 ARG 191 HG2 0.03 -0.05 0.09 -0.04 1.67 1.70 3m89A1 ARG 191 HG3 0.04 0.16 0.11 -0.04 1.67 1.93 3m89A1 ARG 191 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3m89A1 ARG 191 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3m89A1 GLU 192 H -0.06 0.62 -0.56 -0.55 8.60 8.05 3m89A1 GLU 192 HA -0.04 -0.04 0.46 -0.75 4.29 3.92 3m89A1 GLU 192 HB2 -0.09 -0.02 0.12 -0.04 2.09 2.05 3m89A1 GLU 192 HB3 -0.24 0.14 0.19 -0.04 1.99 2.03 3m89A1 GLU 192 HG2 -0.09 0.00 -0.10 -0.04 2.34 2.11 3m89A1 GLU 192 HG3 -0.05 -0.07 0.08 -0.04 2.34 2.26 3m89A1 GLN 193 H -0.17 0.72 0.32 -0.55 8.47 8.79 3m89A1 GLN 193 HA 0.11 -0.03 0.48 -0.75 4.36 4.17 3m89A1 GLN 193 HB2 -0.25 -0.06 0.13 -0.04 2.15 1.93 3m89A1 GLN 193 HB3 -0.03 0.11 0.03 -0.04 2.02 2.09 3m89A1 GLN 193 HG2 -0.06 0.10 -0.36 -0.04 2.40 2.04 3m89A1 GLN 193 HG3 -0.39 -0.09 0.02 -0.04 2.39 1.90 3m89A1 GLN 193 HE21 0.01 0.32 0.10 -0.04 6.97 7.35 3m89A1 GLN 193 HE22 -0.00 0.10 0.01 -0.04 7.69 7.75 3m89A1 ASP 194 H 0.02 0.18 -0.28 -0.55 8.40 7.77 3m89A1 ASP 194 HA 0.07 0.15 0.41 -0.75 4.63 4.51 3m89A1 ASP 194 HB2 0.04 0.04 0.05 -0.04 2.71 2.80 3m89A1 ASP 194 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 3m89A1 ARG 195 H 0.03 0.34 -0.23 -0.55 8.46 8.05 3m89A1 ARG 195 HA 0.03 0.04 0.58 -0.75 4.34 4.24 3m89A1 ARG 195 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 3m89A1 ARG 195 HB3 0.00 0.06 0.16 -0.04 1.80 1.99 3m89A1 ARG 195 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.54 3m89A1 ARG 195 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 3m89A1 ARG 195 HD2 -0.00 -0.09 0.00 -0.04 3.22 3.09 3m89A1 ARG 195 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 3m89A1 LEU 196 H 0.06 0.41 -0.04 -0.55 8.37 8.25 3m89A1 LEU 196 HA -0.05 0.00 0.50 -0.75 4.35 4.05 3m89A1 LEU 196 HB2 0.09 0.09 0.13 -0.04 1.64 1.90 3m89A1 LEU 196 HB3 -0.20 -0.10 0.05 -0.04 1.64 1.35 3m89A1 LEU 196 HG -0.01 0.24 0.12 -0.04 1.64 1.95 3m89A1 LEU 196 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 3m89A1 LEU 196 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.72 3m89A1 PHE 197 H 0.29 0.57 -0.07 -0.55 8.34 8.57 3m89A1 PHE 197 HA 0.00 0.01 0.89 -0.75 4.62 4.78 3m89A1 PHE 197 HB2 0.01 0.19 0.06 -0.04 3.15 3.37 3m89A1 PHE 197 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 3m89A1 PHE 197 HD2 -0.00 0.07 0.04 -0.04 7.28 7.34 3m89A1 PHE 197 HE2 0.00 -0.04 0.01 -0.04 7.38 7.32 3m89A1 PHE 197 HZ 0.03 -0.04 0.01 -0.04 7.32 7.28 3m89A1 GLY 198 H 0.10 0.01 0.15 -0.55 8.43 8.15 3m89A1 GLY 198 HA2 0.05 0.13 0.48 -0.51 4.01 4.16 3m89A1 GLY 198 HA3 0.05 -0.10 0.36 -0.51 4.01 3.81 3m89A1 ASN 199 H 0.04 0.08 0.18 -0.55 8.53 8.29 3m89A1 ASN 199 HA 0.05 0.27 0.38 -0.75 4.76 4.71 3m89A1 ASN 199 HB2 0.04 -0.12 0.11 -0.04 2.88 2.86 3m89A1 ASN 199 HB3 0.04 0.04 0.12 -0.04 2.79 2.95 3m89A1 ASN 199 HD21 0.03 0.00 0.07 -0.04 7.03 7.09 3m89A1 ASN 199 HD22 0.03 -0.08 0.07 -0.04 7.74 7.72 3m89A1 SER 200 H 0.05 -0.13 -0.56 -0.55 8.46 7.27 3m89A1 SER 200 HA 0.03 0.29 0.87 -0.75 4.49 4.92 3m89A1 SER 200 HB2 0.02 -0.02 -0.06 -0.04 3.95 3.85 3m89A1 SER 200 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.82 3m89A1 ASP 201 H 0.08 0.44 -0.19 -0.55 8.40 8.19 3m89A1 ASP 201 HA 0.07 0.04 0.74 -0.75 4.63 4.73 3m89A1 ASP 201 HB2 0.25 0.13 0.01 -0.04 2.71 3.06 3m89A1 ASP 201 HB3 0.21 0.05 0.06 -0.04 2.70 2.98 3m89A1 ILE 202 H 0.07 -0.00 0.11 -0.55 8.25 7.88 3m89A1 ILE 202 HA 0.00 0.15 0.33 -0.75 4.18 3.91 3m89A1 ILE 202 HB 0.05 -0.09 0.10 -0.04 1.89 1.91 3m89A1 ILE 202 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 3m89A1 ILE 202 HG13 0.02 -0.06 0.00 -0.04 1.21 1.14 3m89A1 ILE 202 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 3m89A1 ILE 202 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 3m89A1 LYS 203 H -0.06 0.53 0.21 -0.55 8.42 8.55 3m89A1 LYS 203 HA -0.51 0.17 0.88 -0.75 4.32 4.10 3m89A1 LYS 203 HB2 -0.11 0.17 0.01 -0.04 1.87 1.90 3m89A1 LYS 203 HB3 -0.18 -0.16 -0.17 -0.04 1.79 1.24 3m89A1 LYS 203 HG2 -0.13 0.02 -0.11 -0.04 1.46 1.21 3m89A1 LYS 203 HG3 -0.54 -0.10 -0.06 -0.04 1.46 0.72 3m89A1 LYS 203 HD2 -0.09 -0.10 -0.46 -0.04 1.69 1.00 3m89A1 LYS 203 HD3 -0.05 0.18 -0.03 -0.04 1.68 1.73 3m89A1 LYS 203 HE2 0.01 -0.04 -0.14 -0.04 2.99 2.78 3m89A1 LYS 203 HE3 0.11 -0.15 -0.18 -0.04 2.99 2.73 3m89A1 PRO 204 HA 0.01 0.05 0.37 -0.51 4.44 4.36 3m89A1 PRO 204 HB2 0.14 -0.02 -0.02 -0.04 2.28 2.34 3m89A1 PRO 204 HB3 0.09 0.05 0.07 -0.04 2.02 2.19 3m89A1 PRO 204 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 3m89A1 PRO 204 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 3m89A1 PRO 204 HD2 -1.07 0.15 0.21 -0.04 3.68 2.93 3m89A1 PRO 204 HD3 -0.51 0.15 0.13 -0.04 3.65 3.38 3m89A1 LEU 205 H -0.01 0.20 -0.28 -0.55 8.37 7.73 3m89A1 LEU 205 HA -0.14 0.15 0.96 -0.75 4.35 4.57 3m89A1 LEU 205 HB2 -0.42 -0.08 0.02 -0.04 1.64 1.13 3m89A1 LEU 205 HB3 0.05 0.05 0.11 -0.04 1.64 1.82 3m89A1 LEU 205 HG -0.16 0.02 -0.31 -0.04 1.64 1.15 3m89A1 LEU 205 HD13 -0.26 0.05 -0.01 -0.04 0.93 0.67 3m89A1 LEU 205 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.46 3m89A1 ALA 206 H -0.06 0.29 0.03 -0.55 8.40 8.11 3m89A1 ALA 206 HA -0.04 0.13 0.42 -0.75 4.34 4.10 3m89A1 ALA 206 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 3m89A1 ASN 207 H -0.08 0.27 0.09 -0.55 8.53 8.27 3m89A1 ASN 207 HA -0.10 0.19 0.20 -0.75 4.76 4.29 3m89A1 ASN 207 HB2 -0.03 -0.07 0.07 -0.04 2.88 2.82 3m89A1 ASN 207 HB3 -0.01 0.21 -0.04 -0.04 2.79 2.91 3m89A1 ASN 207 HD21 0.08 -0.12 -0.13 -0.04 7.03 6.81 3m89A1 ASN 207 HD22 0.04 0.33 -0.11 -0.04 7.74 7.96 3m89A1 VAL 208 H -0.15 0.50 0.11 -0.55 8.24 8.15 3m89A1 VAL 208 HA -0.07 0.14 0.79 -0.75 4.13 4.24 3m89A1 VAL 208 HB -0.59 -0.03 -0.02 -0.04 2.12 1.43 3m89A1 VAL 208 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 3m89A1 VAL 208 HG23 -0.24 0.02 -0.24 -0.04 0.95 0.45 3m89A1 ILE 209 H 0.05 0.26 0.15 -0.55 8.25 8.16 3m89A1 ILE 209 HA 0.19 0.37 1.02 -0.75 4.18 5.01 3m89A1 ILE 209 HB 0.12 -0.06 0.15 -0.04 1.89 2.06 3m89A1 ILE 209 HG12 0.06 0.10 -0.14 -0.04 1.49 1.46 3m89A1 ILE 209 HG13 0.03 -0.08 -0.24 -0.04 1.21 0.88 3m89A1 ILE 209 HG23 0.34 0.02 -0.10 -0.04 0.93 1.16 3m89A1 ILE 209 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 3m89A1 VAL 210 H 0.33 0.25 0.20 -0.55 8.24 8.47 3m89A1 VAL 210 HA 0.16 0.33 1.07 -0.75 4.13 4.93 3m89A1 VAL 210 HB 0.11 -0.03 0.03 -0.04 2.12 2.18 3m89A1 VAL 210 HG13 0.29 0.00 -0.12 -0.04 0.97 1.11 3m89A1 VAL 210 HG23 0.16 -0.00 -0.06 -0.04 0.95 1.01 3m89A1 ASN 211 H 0.08 0.69 0.49 -0.55 8.53 9.25 3m89A1 ASN 211 HA 0.02 0.25 0.84 -0.75 4.76 5.13 3m89A1 ASN 211 HB2 0.02 -0.12 0.01 -0.04 2.88 2.75 3m89A1 ASN 211 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 3m89A1 ASN 211 HD21 -1.18 -0.06 -0.13 -0.04 7.03 5.61 3m89A1 ASN 211 HD22 -0.42 0.30 0.13 -0.04 7.74 7.72 3m89A1 ASP 212 H 0.02 0.38 0.16 -0.55 8.40 8.42 3m89A1 ASP 212 HA 0.02 0.07 1.16 -0.75 4.63 5.13 3m89A1 ASP 212 HB2 -0.02 0.07 0.07 -0.04 2.71 2.79 3m89A1 ASP 212 HB3 -0.02 0.10 0.24 -0.04 2.70 2.97 3m89A1 ASN 213 H 0.07 0.64 0.33 -0.55 8.53 9.02 3m89A1 ASN 213 HA 0.26 0.07 0.39 -0.75 4.76 4.73 3m89A1 ASN 213 HB2 0.14 0.11 0.21 -0.04 2.88 3.30 3m89A1 ASN 213 HB3 0.35 -0.05 -0.01 -0.04 2.79 3.05 3m89A1 ASN 213 HD21 0.12 -0.09 -0.06 -0.04 7.03 6.95 3m89A1 ASN 213 HD22 0.18 -0.07 -0.00 -0.04 7.74 7.80 3m89A1 THR 214 H -0.04 0.10 -0.14 -0.55 8.28 7.66 3m89A1 THR 214 HA -0.22 0.05 0.36 -0.75 4.39 3.83 3m89A1 THR 214 HB -0.07 -0.03 0.03 -0.04 4.32 4.20 3m89A1 THR 214 HG23 -0.10 0.01 -0.13 -0.04 1.22 0.95 3m89A1 GLN 215 H -0.08 0.04 -0.31 -0.55 8.47 7.57 3m89A1 GLN 215 HA -0.12 0.02 0.27 -0.75 4.36 3.78 3m89A1 GLN 215 HB2 -0.06 -0.09 0.07 -0.04 2.15 2.02 3m89A1 GLN 215 HB3 -0.06 0.17 0.18 -0.04 2.02 2.28 3m89A1 GLN 215 HG2 -0.04 0.15 0.09 -0.04 2.40 2.56 3m89A1 GLN 215 HG3 -0.14 -0.03 0.03 -0.04 2.39 2.21 3m89A1 GLN 215 HE21 -0.02 0.04 0.06 -0.04 6.97 7.01 3m89A1 GLN 215 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.53 3m89A1 GLN 217 HA -0.70 -0.14 0.33 -0.75 4.36 3.10 3m89A1 GLN 217 HB2 -1.88 0.02 0.12 -0.04 2.15 0.36 3m89A1 GLN 217 HB3 -0.64 0.10 0.10 -0.04 2.02 1.54 3m89A1 GLN 217 HG2 -0.53 0.03 -0.20 -0.04 2.40 1.66 3m89A1 GLN 217 HG3 -1.18 -0.09 0.03 -0.04 2.39 1.11 3m89A1 GLN 217 HE21 -0.18 -0.01 -0.02 -0.04 6.97 6.72 3m89A1 GLN 217 HE22 -0.42 -0.00 -0.00 -0.04 7.69 7.22 3m89A1 ARG 218 H -0.27 0.61 -0.60 -0.55 8.46 7.65 3m89A1 ARG 218 HA -0.17 -0.01 0.40 -0.75 4.34 3.81 3m89A1 ARG 218 HB2 -0.14 0.11 0.14 -0.04 1.90 1.96 3m89A1 ARG 218 HB3 -0.11 -0.07 0.04 -0.04 1.80 1.63 3m89A1 ARG 218 HG2 -0.16 -0.10 0.02 -0.04 1.67 1.38 3m89A1 ARG 218 HG3 -0.17 0.58 0.10 -0.04 1.67 2.13 3m89A1 ARG 218 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 3m89A1 ARG 218 HD3 -0.10 -0.08 -0.05 -0.04 3.22 2.96 3m89A1 ILE 219 H -0.20 0.58 0.23 -0.55 8.25 8.31 3m89A1 ILE 219 HA -0.11 0.04 0.37 -0.75 4.18 3.73 3m89A1 ILE 219 HB -0.43 -0.04 -0.05 -0.04 1.89 1.32 3m89A1 ILE 219 HG12 -0.26 0.51 0.11 -0.04 1.49 1.80 3m89A1 ILE 219 HG13 -0.49 -0.10 -0.16 -0.04 1.21 0.42 3m89A1 ILE 219 HG23 -0.25 -0.02 -0.09 -0.04 0.93 0.52 3m89A1 ILE 219 HD13 -0.13 -0.03 0.00 -0.04 0.88 0.68 3m89A1 ILE 220 H -0.08 0.15 -0.30 -0.55 8.25 7.47 3m89A1 ILE 220 HA 0.10 0.04 0.51 -0.75 4.18 4.08 3m89A1 ILE 220 HB 0.10 0.08 0.13 -0.04 1.89 2.16 3m89A1 ILE 220 HG12 0.34 -0.02 -0.06 -0.04 1.49 1.71 3m89A1 ILE 220 HG13 0.18 -0.03 -0.07 -0.04 1.21 1.25 3m89A1 ILE 220 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.99 3m89A1 ILE 220 HD13 0.52 -0.01 -0.01 -0.04 0.88 1.34 3m89A1 GLU 221 H -0.08 0.68 0.04 -0.55 8.60 8.69 3m89A1 GLU 221 HA 0.00 0.12 0.55 -0.75 4.29 4.21 3m89A1 GLU 221 HB2 -0.11 0.03 0.06 -0.04 2.09 2.03 3m89A1 GLU 221 HB3 -0.06 -0.07 0.12 -0.04 1.99 1.94 3m89A1 GLU 221 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 3m89A1 GLU 221 HG3 -0.22 0.24 0.10 -0.04 2.34 2.41 3m89A1 SER 222 H -0.04 0.26 -0.38 -0.55 8.46 7.75 3m89A1 SER 222 HA -0.02 0.02 0.59 -0.75 4.49 4.32 3m89A1 SER 222 HB2 -0.03 -0.12 0.05 -0.04 3.95 3.82 3m89A1 SER 222 HB3 -0.05 0.22 0.13 -0.04 3.93 4.19 3m89A1 GLN 223 H 0.01 0.25 -0.13 -0.55 8.47 8.05 3m89A1 GLN 223 HA 0.02 0.03 0.54 -0.75 4.36 4.19 3m89A1 GLN 223 HB2 0.05 0.20 0.15 -0.04 2.15 2.51 3m89A1 GLN 223 HB3 0.05 -0.16 0.10 -0.04 2.02 1.97 3m89A1 GLN 223 HG2 0.03 -0.07 0.02 -0.04 2.40 2.34 3m89A1 GLN 223 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 3m89A1 GLN 223 HE21 0.06 -0.03 0.03 -0.04 6.97 6.98 3m89A1 GLN 223 HE22 0.04 -0.05 0.03 -0.04 7.69 7.67 3m89A1 LYS 224 H 0.03 0.00 0.07 -0.55 8.42 7.97 3m89A1 LYS 224 HA 0.03 -0.13 0.39 -0.75 4.32 3.85 3m89A1 LYS 224 HB2 0.05 0.31 0.16 -0.04 1.87 2.35 3m89A1 LYS 224 HB3 0.05 -0.08 0.07 -0.04 1.79 1.79 3m89A1 LYS 224 HG2 0.06 -0.01 -0.34 -0.04 1.46 1.13 3m89A1 LYS 224 HG3 0.07 -0.00 -0.06 -0.04 1.46 1.43 3m89A1 LYS 224 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 3m89A1 LYS 224 HD3 0.04 -0.06 0.10 -0.04 1.68 1.72 3m89A1 LYS 224 HE2 0.05 -0.02 0.02 -0.04 2.99 2.99 3m89A1 LYS 224 HE3 0.06 0.00 0.01 -0.04 2.99 3.03 3m89A1 GLY 225 H 0.02 -0.10 0.06 -0.55 8.43 7.86 3m89A1 GLY 225 HA2 0.02 -0.00 0.22 -0.51 4.01 3.74 3m89A1 GLY 225 HA3 0.02 0.31 0.69 -0.51 4.01 4.52 3m89A1 THR 226 H 0.01 0.06 0.09 -0.55 8.28 7.89 3m89A1 THR 226 HA 0.01 0.23 0.48 -0.75 4.39 4.36 3m89A1 THR 226 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 3m89A1 THR 226 HG23 0.01 -0.01 0.07 -0.04 1.22 1.24 3m89A1 LYS 227 H 0.01 0.38 -0.84 -0.55 8.42 7.41 3m89A1 LYS 227 HA 0.01 0.15 0.56 -0.75 4.32 4.28 3m89A1 LYS 227 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 3m89A1 LYS 227 HB3 0.01 0.15 -0.01 -0.04 1.79 1.89 3m89A1 LYS 227 HG2 0.01 -0.09 -0.36 -0.04 1.46 0.98 3m89A1 LYS 227 HG3 0.01 -0.46 0.07 -0.04 1.46 1.04 3m89A1 LYS 227 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3m89A1 LYS 227 HD3 0.01 0.08 -0.05 -0.04 1.68 1.67 3m89A1 LYS 227 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 3m89A1 LYS 227 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 3m89A1 ASP 228 H 0.01 -0.24 0.13 -0.55 8.40 7.75 3m89A1 ASP 228 HA 0.01 0.17 0.40 -0.75 4.63 4.45 3m89A1 ASP 228 HB2 0.01 0.22 -0.18 -0.04 2.71 2.72 3m89A1 ASP 228 HB3 0.01 -0.06 -0.12 -0.04 2.70 2.49 3m89A1 LEU 229 H 0.02 -0.12 0.13 -0.55 8.37 7.85 3m89A1 LEU 229 HA 0.03 0.18 0.79 -0.75 4.35 4.60 3m89A1 LEU 229 HB2 0.02 -0.01 0.23 -0.04 1.64 1.84 3m89A1 LEU 229 HB3 0.03 -0.00 0.11 -0.04 1.64 1.74 3m89A1 LEU 229 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 3m89A1 LEU 229 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 3m89A1 LEU 229 HD23 0.03 0.04 -0.04 -0.04 0.89 0.87 3m89A1 LYS 230 H 0.02 0.33 0.11 -0.55 8.42 8.33 3m89A1 LYS 230 HA 0.03 0.28 0.62 -0.75 4.32 4.50 3m89A1 LYS 230 HB2 0.02 -0.07 0.14 -0.04 1.87 1.92 3m89A1 LYS 230 HB3 0.03 0.07 0.26 -0.04 1.79 2.11 3m89A1 LYS 230 HG2 0.00 0.07 0.08 -0.04 1.46 1.57 3m89A1 LYS 230 HG3 0.01 0.16 0.03 -0.04 1.46 1.62 3m89A1 LYS 230 HD2 0.01 -0.24 -0.41 -0.04 1.69 1.01 3m89A1 LYS 230 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 3m89A1 LYS 230 HE2 0.00 0.07 -0.06 -0.04 2.99 2.96 3m89A1 LYS 230 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3m89A1 ASN 231 H 0.05 0.04 -0.65 -0.55 8.53 7.43 3m89A1 ASN 231 HA 0.09 0.05 0.31 -0.75 4.76 4.45 3m89A1 ASN 231 HB2 0.08 0.16 0.28 -0.04 2.88 3.36 3m89A1 ASN 231 HB3 0.09 -0.05 0.10 -0.04 2.79 2.89 3m89A1 ASN 231 HD21 0.05 -0.01 -0.13 -0.04 7.03 6.89 3m89A1 ASN 231 HD22 0.06 0.10 -0.12 -0.04 7.74 7.74 3m89A1 ARG 232 H 0.04 0.41 -1.19 -0.55 8.46 7.17 3m89A1 ARG 232 HA -0.02 0.09 0.25 -0.75 4.34 3.91 3m89A1 ARG 232 HB2 -0.13 0.02 0.11 -0.04 1.90 1.86 3m89A1 ARG 232 HB3 -0.02 -0.07 -0.10 -0.04 1.80 1.57 3m89A1 ARG 232 HG2 -0.05 0.27 -0.07 -0.04 1.67 1.77 3m89A1 ARG 232 HG3 -0.20 -0.02 -0.09 -0.04 1.67 1.32 3m89A1 ARG 232 HD2 0.10 -0.19 -0.53 -0.04 3.22 2.56 3m89A1 ARG 232 HD3 0.18 0.01 -0.12 -0.04 3.22 3.25 3m89A1 TYR 233 H 0.17 0.05 -0.85 -0.55 8.29 7.11 3m89A1 TYR 233 HA 0.03 0.22 0.96 -0.75 4.56 5.02 3m89A1 TYR 233 HB2 0.02 0.03 0.06 -0.04 3.06 3.12 3m89A1 TYR 233 HB3 0.01 -0.05 0.02 -0.04 2.98 2.93 3m89A1 TYR 233 HD2 0.02 0.13 0.05 -0.04 7.15 7.30 3m89A1 TYR 233 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.78 3m89A1 VAL 234 H 0.12 0.01 -0.07 -0.55 8.24 7.75 3m89A1 VAL 234 HA 0.08 0.05 0.44 -0.75 4.13 3.95 3m89A1 VAL 234 HB 0.09 0.06 0.04 -0.04 2.12 2.27 3m89A1 VAL 234 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 3m89A1 VAL 234 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 3m89A1 ASN 235 H 0.02 0.16 0.17 -0.55 8.53 8.35 3m89A1 ASN 235 HA 0.01 0.13 0.56 -0.75 4.76 4.71 3m89A1 ASN 235 HB2 -0.04 0.16 0.15 -0.04 2.88 3.11 3m89A1 ASN 235 HB3 -0.08 -0.05 0.22 -0.04 2.79 2.84 3m89A1 ASN 235 HD21 -0.23 0.02 -0.00 -0.04 7.03 6.77 3m89A1 ASN 235 HD22 -0.14 0.07 0.02 -0.04 7.74 7.65 3m89A1 TRP 236 H 0.26 0.31 0.20 -0.55 7.97 8.19 3m89A1 TRP 236 HA 0.04 0.09 0.31 -0.75 4.62 4.30 3m89A1 TRP 236 HB2 0.03 0.04 0.10 -0.04 3.23 3.36 3m89A1 TRP 236 HB3 0.02 0.12 0.14 -0.04 3.23 3.47 3m89A1 TRP 236 HD1 -0.00 0.06 0.09 -0.04 7.22 7.33 3m89A1 TRP 236 HE1 -0.00 0.01 0.01 -0.04 10.20 10.18 3m89A1 TRP 236 HE3 0.05 -0.07 -0.21 -0.04 7.59 7.32 3m89A1 TRP 236 HZ2 -0.00 -0.04 -0.02 -0.04 7.44 7.33 3m89A1 TRP 236 HZ3 0.02 0.02 0.01 -0.04 7.13 7.14 3m89A1 TRP 236 HH2 -0.00 -0.09 0.04 -0.04 7.19 7.10 3m89A1 LYS 237 H -1.04 0.08 -0.35 -0.55 8.42 6.55 3m89A1 LYS 237 HA -0.83 0.11 0.39 -0.75 4.32 3.23 3m89A1 LYS 237 HB2 -0.59 0.00 0.02 -0.04 1.87 1.26 3m89A1 LYS 237 HB3 -0.53 0.02 -0.00 -0.04 1.79 1.24 3m89A1 LYS 237 HG2 -1.42 0.04 0.02 -0.04 1.46 0.06 3m89A1 LYS 237 HG3 -2.98 -0.03 0.02 -0.04 1.46 -1.57 3m89A1 LYS 237 HD2 -0.49 0.00 0.01 -0.04 1.69 1.17 3m89A1 LYS 237 HD3 -0.38 -0.02 -0.00 -0.04 1.68 1.24 3m89A1 LYS 237 HE2 -0.09 0.02 0.01 -0.04 2.99 2.89 3m89A1 LYS 237 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 3m89A1 GLU 238 H -0.19 0.39 -0.19 -0.55 8.60 8.06 3m89A1 GLU 238 HA -0.11 0.07 0.42 -0.75 4.29 3.92 3m89A1 GLU 238 HB2 -0.04 0.09 0.11 -0.04 2.09 2.20 3m89A1 GLU 238 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 3m89A1 GLU 238 HG2 -0.09 0.01 0.02 -0.04 2.34 2.24 3m89A1 GLU 238 HG3 -0.11 -0.08 0.09 -0.04 2.34 2.20 3m89A1 VAL 239 H 0.00 0.26 -0.21 -0.55 8.24 7.74 3m89A1 VAL 239 HA 0.02 0.05 0.38 -0.75 4.13 3.82 3m89A1 VAL 239 HB 0.19 0.18 0.13 -0.04 2.12 2.58 3m89A1 VAL 239 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 3m89A1 VAL 239 HG23 0.08 0.02 -0.04 -0.04 0.95 0.96 3m89A1 ALA 240 H 0.10 0.53 -0.10 -0.55 8.40 8.38 3m89A1 ALA 240 HA 0.23 0.02 0.41 -0.75 4.34 4.24 3m89A1 ALA 240 HB3 0.26 0.03 0.07 -0.04 1.41 1.73 3m89A1 ASN 241 H -0.07 0.63 -0.13 -0.55 8.53 8.42 3m89A1 ASN 241 HA -0.07 -0.02 0.33 -0.75 4.76 4.25 3m89A1 ASN 241 HB2 -0.09 0.12 0.12 -0.04 2.88 3.00 3m89A1 ASN 241 HB3 -0.09 -0.01 -0.05 -0.04 2.79 2.60 3m89A1 ASN 241 HD21 -0.12 -0.12 -0.09 -0.04 7.03 6.66 3m89A1 ASN 241 HD22 -0.10 0.00 -0.07 -0.04 7.74 7.54 3m89A1 ASP 242 H -0.07 0.47 -0.22 -0.55 8.40 8.03 3m89A1 ASP 242 HA -0.06 0.00 0.40 -0.75 4.63 4.21 3m89A1 ASP 242 HB2 -0.05 0.09 0.20 -0.04 2.71 2.91 3m89A1 ASP 242 HB3 -0.02 0.09 0.05 -0.04 2.70 2.77 3m89A1 ASN 243 H -0.19 0.50 -0.08 -0.55 8.53 8.22 3m89A1 ASN 243 HA -0.18 -0.03 0.39 -0.75 4.76 4.18 3m89A1 ASN 243 HB2 -0.87 0.16 0.21 -0.04 2.88 2.34 3m89A1 ASN 243 HB3 -1.25 -0.07 0.00 -0.04 2.79 1.43 3m89A1 ASN 243 HD21 -0.10 -0.09 0.00 -0.04 7.03 6.80 3m89A1 ASN 243 HD22 -0.27 0.40 0.03 -0.04 7.74 7.86 3m89A1 VAL 244 H -0.16 0.62 -0.12 -0.55 8.24 8.03 3m89A1 VAL 244 HA 0.03 0.01 0.40 -0.75 4.13 3.81 3m89A1 VAL 244 HB -0.08 0.05 0.10 -0.04 2.12 2.15 3m89A1 VAL 244 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 3m89A1 VAL 244 HG23 -0.30 0.01 -0.04 -0.04 0.95 0.57 3m89A1 VAL 245 H -0.07 0.66 -0.01 -0.55 8.24 8.26 3m89A1 VAL 245 HA -0.13 0.05 0.39 -0.75 4.13 3.69 3m89A1 VAL 245 HB -0.20 0.11 0.10 -0.04 2.12 2.09 3m89A1 VAL 245 HG13 -0.92 -0.02 -0.18 -0.04 0.97 -0.19 3m89A1 VAL 245 HG23 -0.32 0.01 0.04 -0.04 0.95 0.64 3m89A1 SER 246 H 0.05 0.71 -0.13 -0.55 8.46 8.55 3m89A1 SER 246 HA 0.23 0.06 0.42 -0.75 4.49 4.44 3m89A1 SER 246 HB2 0.17 -0.17 -0.10 -0.04 3.95 3.82 3m89A1 SER 246 HB3 0.16 0.06 -0.03 -0.04 3.93 4.08 3m89A1 THR 247 H 0.16 0.46 -0.31 -0.55 8.28 8.05 3m89A1 THR 247 HA 0.25 -0.05 0.36 -0.75 4.39 4.19 3m89A1 THR 247 HB 0.39 0.20 0.14 -0.04 4.32 5.02 3m89A1 THR 247 HG23 0.13 -0.03 -0.15 -0.04 1.22 1.13 3m89A1 LEU 248 H 0.26 0.46 -0.21 -0.55 8.37 8.34 3m89A1 LEU 248 HA 0.28 0.02 0.26 -0.75 4.35 4.16 3m89A1 LEU 248 HB2 0.32 0.08 0.10 -0.04 1.64 2.10 3m89A1 LEU 248 HB3 0.29 0.00 -0.08 -0.04 1.64 1.80 3m89A1 LEU 248 HG 0.33 0.04 -0.01 -0.04 1.64 1.96 3m89A1 LEU 248 HD13 0.20 -0.01 -0.14 -0.04 0.93 0.94 3m89A1 LEU 248 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 3m89A1 HIS 249 H 0.35 0.55 -0.18 -0.55 8.41 8.57 3m89A1 HIS 249 HA 0.45 0.06 0.38 -0.75 4.63 4.76 3m89A1 HIS 249 HB2 -0.00 0.08 0.08 -0.04 3.26 3.38 3m89A1 HIS 249 HB3 -0.18 -0.01 0.10 -0.04 3.20 3.08 3m89A1 HIS 249 HD2 -1.15 -0.06 -0.05 -0.04 6.97 5.67 3m89A1 HIS 249 HE1 -0.19 0.02 -0.13 -0.04 7.75 7.41 3m89A1 GLU 250 H 0.12 0.75 -0.17 -0.55 8.60 8.75 3m89A1 GLU 250 HA -0.17 -0.02 0.39 -0.75 4.29 3.73 3m89A1 GLU 250 HB2 0.14 0.15 0.14 -0.04 2.09 2.47 3m89A1 GLU 250 HB3 -0.04 -0.09 -0.09 -0.04 1.99 1.73 3m89A1 GLU 250 HG2 0.05 -0.09 -0.09 -0.04 2.34 2.17 3m89A1 GLU 250 HG3 0.07 0.18 0.04 -0.04 2.34 2.59 3m89A1 ILE 251 H 0.05 0.65 -0.14 -0.55 8.25 8.26 3m89A1 ILE 251 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 3m89A1 ILE 251 HB 0.11 0.13 -0.01 -0.04 1.89 2.08 3m89A1 ILE 251 HG12 -0.26 -0.09 -0.06 -0.04 1.49 1.05 3m89A1 ILE 251 HG13 0.03 0.15 0.01 -0.04 1.21 1.37 3m89A1 ILE 251 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.82 3m89A1 ILE 251 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 3m89A1 ASN 252 H 0.06 0.30 -0.63 -0.55 8.53 7.71 3m89A1 ASN 252 HA -0.11 0.03 0.50 -0.75 4.76 4.42 3m89A1 ASN 252 HB2 0.02 0.19 0.12 -0.04 2.88 3.17 3m89A1 ASN 252 HB3 0.11 0.12 0.16 -0.04 2.79 3.15 3m89A1 ASN 252 HD21 -0.53 0.45 0.13 -0.04 7.03 7.03 3m89A1 ASN 252 HD22 -0.07 0.00 0.01 -0.04 7.74 7.64 3m89A1 ILE 253 H -0.13 0.51 0.08 -0.55 8.25 8.17 3m89A1 ILE 253 HA -0.07 0.07 0.63 -0.75 4.18 4.06 3m89A1 ILE 253 HB -0.08 -0.01 0.06 -0.04 1.89 1.82 3m89A1 ILE 253 HG12 -0.30 -0.04 -0.03 -0.04 1.49 1.07 3m89A1 ILE 253 HG13 -0.18 0.12 0.13 -0.04 1.21 1.24 3m89A1 ILE 253 HG23 -0.29 0.09 -0.01 -0.04 0.93 0.67 3m89A1 ILE 253 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.54 3m89A1 ILE 254 H -0.19 0.55 -0.16 -0.55 8.25 7.91 3m89A1 ILE 254 HA 0.00 -0.02 0.24 -0.75 4.18 3.65 3m89A1 ILE 254 HB -0.60 0.09 0.05 -0.04 1.89 1.39 3m89A1 ILE 254 HG12 -0.32 -0.09 -0.06 -0.04 1.49 0.98 3m89A1 ILE 254 HG13 -0.26 0.30 0.10 -0.04 1.21 1.30 3m89A1 ILE 254 HG23 -0.77 -0.02 -0.22 -0.04 0.93 -0.13 3m89A1 ILE 254 HD13 -0.54 -0.05 -0.16 -0.04 0.88 0.09 3m89A1 PRO 255 HA -0.23 0.18 0.43 -0.51 4.44 4.30 3m89A1 PRO 255 HB2 -0.08 -0.01 -0.12 -0.04 2.28 2.03 3m89A1 PRO 255 HB3 0.00 -0.04 -0.37 -0.04 2.02 1.57 3m89A1 PRO 255 HG2 0.09 0.10 0.00 -0.04 2.03 2.17 3m89A1 PRO 255 HG3 -0.31 -0.06 -0.05 -0.04 2.03 1.57 3m89A1 PRO 255 HD2 -0.15 0.23 -0.28 -0.04 3.68 3.44 3m89A1 PRO 255 HD3 -0.40 0.03 0.02 -0.04 3.65 3.26 3m89A1 GLU 256 H -0.12 0.23 -0.42 -0.55 8.60 7.74 3m89A1 GLU 256 HA -0.11 0.05 0.52 -0.75 4.29 4.00 3m89A1 GLU 256 HB2 -0.09 -0.01 -0.07 -0.04 2.09 1.88 3m89A1 GLU 256 HB3 -0.09 0.12 -0.22 -0.04 1.99 1.76 3m89A1 GLU 256 HG2 -0.09 -0.10 -0.09 -0.04 2.34 2.02 3m89A1 GLU 256 HG3 -0.09 0.19 -0.65 -0.04 2.34 1.76 3m89A1 ASN 257 H -0.12 0.33 -0.13 -0.55 8.53 8.07 3m89A1 ASN 257 HA -0.21 0.15 0.95 -0.75 4.76 4.89 3m89A1 ASN 257 HB2 -0.18 0.08 0.02 -0.04 2.88 2.76 3m89A1 ASN 257 HB3 -0.41 -0.12 0.05 -0.04 2.79 2.27 3m89A1 ASN 257 HD21 -0.04 0.44 0.13 -0.04 7.03 7.52 3m89A1 ASN 257 HD22 -0.08 0.50 0.16 -0.04 7.74 8.28 3m89A1 TYR 258 H -0.07 0.61 0.12 -0.55 8.29 8.40 3m89A1 TYR 258 HA -0.09 0.15 1.10 -0.75 4.56 4.96 3m89A1 TYR 258 HB2 -0.25 0.05 0.04 -0.04 3.06 2.85 3m89A1 TYR 258 HB3 -0.15 -0.02 -0.02 -0.04 2.98 2.75 3m89A1 TYR 258 HD2 -0.10 0.18 0.04 -0.04 7.15 7.24 3m89A1 TYR 258 HE2 0.02 -0.09 -0.03 -0.04 6.85 6.72 3m89A1 GLY 259 H 0.04 0.21 0.24 -0.55 8.43 8.36 3m89A1 GLY 259 HA2 -0.04 0.21 0.90 -0.51 4.01 4.57 3m89A1 GLY 259 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 3m89A1 SER 260 H -0.02 0.26 0.15 -0.55 8.46 8.30 3m89A1 SER 260 HA 0.00 0.18 0.87 -0.75 4.49 4.78 3m89A1 SER 260 HB2 -0.02 0.09 -0.56 -0.04 3.95 3.42 3m89A1 SER 260 HB3 -0.01 -0.02 -0.50 -0.04 3.93 3.37 3m89A1 ASP 261 H 0.01 0.20 0.13 -0.55 8.40 8.19 3m89A1 ASP 261 HA 0.00 0.19 0.67 -0.75 4.63 4.74 3m89A1 ASP 261 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 3m89A1 ASP 261 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3m89A1 ASN 262 H 0.01 -0.05 -0.35 -0.55 8.53 7.59 3m89A1 ASN 262 HA 0.01 0.23 0.84 -0.75 4.76 5.08 3m89A1 ASN 262 HB2 0.02 0.03 -0.02 -0.04 2.88 2.87 3m89A1 ASN 262 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 3m89A1 ASN 262 HD21 0.04 0.02 0.01 -0.04 7.03 7.05 3m89A1 ASN 262 HD22 0.04 0.03 0.07 -0.04 7.74 7.84 3m89A1 VAL 263 H 0.03 0.15 0.09 -0.55 8.24 7.96 3m89A1 VAL 263 HA 0.02 0.22 0.80 -0.75 4.13 4.42 3m89A1 VAL 263 HB 0.07 -0.05 0.22 -0.04 2.12 2.32 3m89A1 VAL 263 HG13 0.08 0.03 -0.19 -0.04 0.97 0.85 3m89A1 VAL 263 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 3m89A1 THR 264 H -0.00 0.28 0.08 -0.55 8.28 8.09 3m89A1 THR 264 HA -0.00 0.04 0.71 -0.75 4.39 4.39 3m89A1 THR 264 HB -0.02 -0.04 0.05 -0.04 4.32 4.27 3m89A1 THR 264 HG23 -0.04 0.01 0.04 -0.04 1.22 1.20 3m89A1 TYR 265 H 0.03 0.19 0.16 -0.55 8.29 8.12 3m89A1 TYR 265 HA -0.06 0.09 0.71 -0.75 4.56 4.54 3m89A1 TYR 265 HB2 -0.05 -0.10 0.10 -0.04 3.06 2.97 3m89A1 TYR 265 HB3 -0.20 0.04 0.10 -0.04 2.98 2.87 3m89A1 TYR 265 HD2 -0.06 -0.04 -0.14 -0.04 7.15 6.87 3m89A1 TYR 265 HE2 -0.04 0.09 0.04 -0.04 6.85 6.91 3m89A1 ASP 266 H -0.47 0.08 0.16 -0.55 8.40 7.63 3m89A1 ASP 266 HA -0.14 0.46 0.92 -0.75 4.63 5.11 3m89A1 ASP 266 HB2 -0.21 -0.13 0.10 -0.04 2.71 2.43 3m89A1 ASP 266 HB3 -0.14 0.01 0.14 -0.04 2.70 2.67 3m89A1 PRO 267 HA -0.09 0.08 0.44 -0.51 4.44 4.37 3m89A1 PRO 267 HB2 -0.10 0.03 0.05 -0.04 2.28 2.23 3m89A1 PRO 267 HB3 -0.10 0.08 0.13 -0.04 2.02 2.09 3m89A1 PRO 267 HG2 -0.10 0.11 -0.01 -0.04 2.03 1.99 3m89A1 PRO 267 HG3 -0.10 -0.01 -0.33 -0.04 2.03 1.55 3m89A1 PRO 267 HD2 -0.11 0.06 0.18 -0.04 3.68 3.77 3m89A1 PRO 267 HD3 -0.11 0.42 0.12 -0.04 3.65 4.04 3m89A1 SER 268 H -0.13 0.12 -0.22 -0.55 8.46 7.68 3m89A1 SER 268 HA -0.09 0.14 0.40 -0.75 4.49 4.18 3m89A1 SER 268 HB2 -0.09 0.06 0.03 -0.04 3.95 3.92 3m89A1 SER 268 HB3 -0.09 0.04 0.07 -0.04 3.93 3.91 3m89A1 ASP 269 H -0.28 0.08 -0.28 -0.55 8.40 7.37 3m89A1 ASP 269 HA -0.19 0.09 0.42 -0.75 4.63 4.19 3m89A1 ASP 269 HB2 -1.22 0.12 0.11 -0.04 2.71 1.68 3m89A1 ASP 269 HB3 -0.59 0.05 0.05 -0.04 2.70 2.17 3m89A1 LEU 270 H -0.15 0.31 -0.21 -0.55 8.37 7.78 3m89A1 LEU 270 HA 0.18 0.03 0.36 -0.75 4.35 4.17 3m89A1 LEU 270 HB2 0.21 -0.01 0.06 -0.04 1.64 1.86 3m89A1 LEU 270 HB3 -0.00 0.09 0.09 -0.04 1.64 1.77 3m89A1 LEU 270 HG 0.04 -0.01 -0.24 -0.04 1.64 1.39 3m89A1 LEU 270 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.96 3m89A1 LEU 270 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 3m89A1 ILE 271 H -0.06 0.67 -0.09 -0.55 8.25 8.21 3m89A1 ILE 271 HA -0.04 0.01 0.25 -0.75 4.18 3.65 3m89A1 ILE 271 HB -0.06 0.05 0.12 -0.04 1.89 1.96 3m89A1 ILE 271 HG12 -0.08 0.30 0.03 -0.04 1.49 1.69 3m89A1 ILE 271 HG13 -0.08 -0.05 -0.03 -0.04 1.21 1.02 3m89A1 ILE 271 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.70 3m89A1 ILE 271 HD13 -0.11 0.04 -0.15 -0.04 0.88 0.62 3m89A1 LYS 272 H -0.05 0.45 -0.27 -0.55 8.42 7.99 3m89A1 LYS 272 HA -0.02 0.02 0.34 -0.75 4.32 3.91 3m89A1 LYS 272 HB2 -0.05 0.07 0.12 -0.04 1.87 1.97 3m89A1 LYS 272 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 3m89A1 LYS 272 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 3m89A1 LYS 272 HG3 -0.07 0.44 0.13 -0.04 1.46 1.93 3m89A1 LYS 272 HD2 -0.08 -0.06 -0.04 -0.04 1.69 1.47 3m89A1 LYS 272 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 3m89A1 LYS 272 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.81 3m89A1 LYS 272 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 3m89A1 LEU 273 H -0.01 0.46 -0.13 -0.55 8.37 8.15 3m89A1 LEU 273 HA 0.01 0.05 0.33 -0.75 4.35 3.98 3m89A1 LEU 273 HB2 0.05 0.14 0.16 -0.04 1.64 1.95 3m89A1 LEU 273 HB3 0.04 -0.00 -0.11 -0.04 1.64 1.52 3m89A1 LEU 273 HG -0.01 0.12 -0.16 -0.04 1.64 1.55 3m89A1 LEU 273 HD13 -0.01 -0.05 -0.20 -0.04 0.93 0.62 3m89A1 LEU 273 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 3m89A1 LEU 274 H 0.03 0.49 -0.32 -0.55 8.37 8.03 3m89A1 LEU 274 HA 0.05 0.07 0.58 -0.75 4.35 4.30 3m89A1 LEU 274 HB2 0.06 0.07 -0.06 -0.04 1.64 1.68 3m89A1 LEU 274 HB3 0.14 -0.07 -0.08 -0.04 1.64 1.59 3m89A1 LEU 274 HG 0.08 0.09 -0.13 -0.04 1.64 1.64 3m89A1 LEU 274 HD13 0.25 -0.03 -0.18 -0.04 0.93 0.92 3m89A1 LEU 274 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.75 3m89A1 SER 275 H 0.01 0.31 -0.19 -0.55 8.46 8.05 3m89A1 SER 275 HA 0.01 0.22 1.16 -0.75 4.49 5.13 3m89A1 SER 275 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 3m89A1 SER 275 HB3 0.01 -0.06 -0.11 -0.04 3.93 3.73 3m89A1 ILE 276 H 0.01 0.51 0.14 -0.55 8.25 8.36 3m89A1 ILE 276 HA 0.00 0.17 0.52 -0.75 4.18 4.12 3m89A1 ILE 276 HB 0.01 0.06 0.06 -0.04 1.89 1.98 3m89A1 ILE 276 HG12 -0.00 -0.01 0.13 -0.04 1.49 1.57 3m89A1 ILE 276 HG13 -0.00 -0.13 -0.00 -0.04 1.21 1.03 3m89A1 ILE 276 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 3m89A1 ILE 276 HD13 0.01 0.00 -0.31 -0.04 0.88 0.54 3m89A1 PRO 277 HA 0.03 0.09 0.45 -0.51 4.44 4.50 3m89A1 PRO 277 HB2 0.02 -0.08 0.02 -0.04 2.28 2.21 3m89A1 PRO 277 HB3 0.05 -0.07 -0.09 -0.04 2.02 1.86 3m89A1 PRO 277 HG2 0.03 0.10 0.04 -0.04 2.03 2.16 3m89A1 PRO 277 HG3 0.03 0.02 -0.03 -0.04 2.03 2.01 3m89A1 PRO 277 HD2 0.01 0.16 -0.14 -0.04 3.68 3.68 3m89A1 PRO 277 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 3m89A1 GLY 278 H -0.01 0.27 -0.23 -0.55 8.43 7.91 3m89A1 GLY 278 HA2 -0.04 0.33 0.22 -0.51 4.01 4.00 3m89A1 GLY 278 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 3m89A1 ARG 279 H -0.02 -0.03 -0.24 -0.55 8.46 7.62 3m89A1 ARG 279 HA -0.17 0.22 0.72 -0.75 4.34 4.35 3m89A1 ARG 279 HB2 0.04 -0.24 0.01 -0.04 1.90 1.67 3m89A1 ARG 279 HB3 0.06 -0.19 0.08 -0.04 1.80 1.70 3m89A1 ARG 279 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.54 3m89A1 ARG 279 HG3 0.01 0.17 -0.50 -0.04 1.67 1.32 3m89A1 ARG 279 HD2 0.05 0.06 -0.00 -0.04 3.22 3.28 3m89A1 ARG 279 HD3 0.08 0.30 -0.09 -0.04 3.22 3.46 3m89A1 PHE 280 H 0.09 0.20 0.10 -0.55 8.34 8.18 3m89A1 PHE 280 HA 0.04 0.20 0.67 -0.75 4.62 4.78 3m89A1 PHE 280 HB2 0.05 0.14 0.15 -0.04 3.15 3.45 3m89A1 PHE 280 HB3 0.11 -0.05 0.01 -0.04 3.06 3.10 3m89A1 PHE 280 HD2 0.07 0.02 -0.01 -0.04 7.28 7.33 3m89A1 PHE 280 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.28 3m89A1 PHE 280 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.24 3m89A1 LEU 281 H 0.12 0.57 0.45 -0.55 8.37 8.97 3m89A1 LEU 281 HA 0.02 0.30 1.12 -0.75 4.35 5.03 3m89A1 LEU 281 HB2 0.03 0.02 -0.03 -0.04 1.64 1.61 3m89A1 LEU 281 HB3 0.03 -0.08 0.02 -0.04 1.64 1.56 3m89A1 LEU 281 HG 0.01 0.16 0.01 -0.04 1.64 1.78 3m89A1 LEU 281 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 3m89A1 LEU 281 HD23 -0.02 -0.05 -0.35 -0.04 0.89 0.43 3m89A1 THR 282 H -0.03 0.64 0.40 -0.55 8.28 8.75 3m89A1 THR 282 HA 0.02 0.17 0.97 -0.75 4.39 4.80 3m89A1 THR 282 HB -0.86 -0.03 -0.05 -0.04 4.32 3.34 3m89A1 THR 282 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 3m89A1 ILE 283 H -0.04 0.24 0.24 -0.55 8.25 8.14 3m89A1 ILE 283 HA -0.09 0.36 1.02 -0.75 4.18 4.72 3m89A1 ILE 283 HB -1.03 -0.07 -0.00 -0.04 1.89 0.75 3m89A1 ILE 283 HG12 -0.18 0.07 -0.17 -0.04 1.49 1.17 3m89A1 ILE 283 HG13 -0.29 -0.06 -0.63 -0.04 1.21 0.19 3m89A1 ILE 283 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 3m89A1 ILE 283 HD13 -0.37 0.00 -0.19 -0.04 0.88 0.28 3m89A1 GLY 284 H -0.03 0.66 0.28 -0.55 8.43 8.79 3m89A1 GLY 284 HA2 0.11 0.19 0.86 -0.51 4.01 4.66 3m89A1 GLY 284 HA3 0.04 0.02 0.16 -0.51 4.01 3.72 3m89A1 LYS 285 H 0.09 0.19 0.12 -0.55 8.42 8.26 3m89A1 LYS 285 HA -0.29 0.29 0.98 -0.75 4.32 4.55 3m89A1 LYS 285 HB2 -0.07 0.03 -0.01 -0.04 1.87 1.78 3m89A1 LYS 285 HB3 0.05 -0.03 0.16 -0.04 1.79 1.93 3m89A1 LYS 285 HG2 -0.16 -0.05 -0.33 -0.04 1.46 0.87 3m89A1 LYS 285 HG3 -0.69 0.03 -0.13 -0.04 1.46 0.62 3m89A1 LYS 285 HD2 0.08 0.04 -0.05 -0.04 1.69 1.72 3m89A1 LYS 285 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.65 3m89A1 LYS 285 HE2 0.02 -0.05 -0.11 -0.04 2.99 2.81 3m89A1 LYS 285 HE3 -0.01 0.04 -0.12 -0.04 2.99 2.85 3m89A1 ALA 286 H -0.17 0.79 0.25 -0.55 8.40 8.73 3m89A1 ALA 286 HA 0.01 0.15 0.96 -0.75 4.34 4.71 3m89A1 ALA 286 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 3m89A1 ARG 287 H 0.04 0.17 0.14 -0.55 8.46 8.26 3m89A1 ARG 287 HA 0.12 0.16 0.81 -0.75 4.34 4.67 3m89A1 ARG 287 HB2 0.11 -0.03 -0.04 -0.04 1.90 1.90 3m89A1 ARG 287 HB3 0.18 0.01 0.05 -0.04 1.80 2.00 3m89A1 ARG 287 HG2 0.06 -0.03 0.21 -0.04 1.67 1.87 3m89A1 ARG 287 HG3 0.05 -0.01 0.07 -0.04 1.67 1.74 3m89A1 ARG 287 HD2 0.08 0.00 -0.03 -0.04 3.22 3.23 3m89A1 ARG 287 HD3 0.07 0.04 0.03 -0.04 3.22 3.32 3m89A1 ILE 288 H 0.26 0.89 0.22 -0.55 8.25 9.07 3m89A1 ILE 288 HA 0.18 0.11 0.94 -0.75 4.18 4.65 3m89A1 ILE 288 HB 0.25 0.05 -0.14 -0.04 1.89 2.01 3m89A1 ILE 288 HG12 0.78 -0.05 -0.37 -0.04 1.49 1.81 3m89A1 ILE 288 HG13 0.33 0.07 -0.24 -0.04 1.21 1.32 3m89A1 ILE 288 HG23 0.31 -0.01 -0.11 -0.04 0.93 1.08 3m89A1 ILE 288 HD13 0.62 -0.03 -0.11 -0.04 0.88 1.32 3m89A1 ALA 289 H 0.09 0.15 0.06 -0.55 8.40 8.15 3m89A1 ALA 289 HA 0.05 0.17 0.78 -0.75 4.34 4.58 3m89A1 ALA 289 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 3m89A1 LYS 290 H -0.00 0.04 0.04 -0.55 8.42 7.95 3m89A1 LYS 290 HA -0.22 0.15 0.65 -0.75 4.32 4.14 3m89A1 LYS 290 HB2 -0.05 -0.00 0.17 -0.04 1.87 1.95 3m89A1 LYS 290 HB3 -0.12 -0.06 -0.01 -0.04 1.79 1.56 3m89A1 LYS 290 HG2 -0.10 0.05 -0.04 -0.04 1.46 1.33 3m89A1 LYS 290 HG3 -0.05 0.03 0.01 -0.04 1.46 1.42 3m89A1 LYS 290 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.53 3m89A1 LYS 290 HD3 -0.04 0.05 -0.02 -0.04 1.68 1.63 3m89A1 LYS 290 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.98 3m89A1 LYS 290 HE3 -0.10 -0.09 -0.02 -0.04 2.99 2.74 3m89A1 PHE 291 H -0.33 0.27 0.08 -0.55 8.34 7.81 3m89A1 PHE 291 HA -0.78 0.13 0.43 -0.75 4.62 3.64 3m89A1 PHE 291 HB2 -0.38 0.01 0.21 -0.04 3.15 2.94 3m89A1 PHE 291 HB3 -1.10 -0.07 0.10 -0.04 3.06 1.94 3m89A1 PHE 291 HD2 0.01 -0.07 -0.27 -0.04 7.28 6.91 3m89A1 PHE 291 HE2 0.30 0.18 0.06 -0.04 7.38 7.88 3m89A1 PHE 291 HZ 0.32 0.09 0.03 -0.04 7.32 7.72 3m89A1 ASP 292 H -0.37 0.55 0.12 -0.55 8.40 8.16 3m89A1 ASP 292 HA -0.29 0.16 0.68 -0.75 4.63 4.43 3m89A1 ASP 292 HB2 -0.14 -0.02 0.06 -0.04 2.71 2.57 3m89A1 ASP 292 HB3 -0.19 0.13 -0.18 -0.04 2.70 2.42 3m89A1 LEU 293 H 0.10 0.21 0.11 -0.55 8.37 8.25 3m89A1 LEU 293 HA 0.19 0.10 0.36 -0.75 4.35 4.25 3m89A1 LEU 293 HB2 0.14 -0.02 0.13 -0.04 1.64 1.85 3m89A1 LEU 293 HB3 0.10 0.09 0.00 -0.04 1.64 1.78 3m89A1 LEU 293 HG 0.17 -0.03 0.05 -0.04 1.64 1.79 3m89A1 LEU 293 HD13 0.06 0.02 -0.02 -0.04 0.93 0.94 3m89A1 LEU 293 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 3m89A1 HIS 294 H 0.14 0.11 -0.08 -0.55 8.41 8.03 3m89A1 HIS 294 HA 0.04 0.12 0.43 -0.75 4.63 4.46 3m89A1 HIS 294 HB2 0.02 0.07 -0.00 -0.04 3.26 3.31 3m89A1 HIS 294 HB3 0.02 0.05 0.08 -0.04 3.20 3.30 3m89A1 HIS 294 HD2 0.01 0.06 -0.11 -0.04 6.97 6.88 3m89A1 HIS 294 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 3m89A1 SER 295 H -0.60 0.08 -0.26 -0.55 8.46 7.14 3m89A1 SER 295 HA -0.01 0.09 0.45 -0.75 4.49 4.26 3m89A1 SER 295 HB2 -0.17 0.16 0.11 -0.04 3.95 4.00 3m89A1 SER 295 HB3 -0.05 -0.00 0.08 -0.04 3.93 3.91 3m89A1 LEU 296 H 0.02 0.40 -0.14 -0.55 8.37 8.10 3m89A1 LEU 296 HA 0.14 0.05 0.42 -0.75 4.35 4.21 3m89A1 LEU 296 HB2 0.31 0.01 0.04 -0.04 1.64 1.95 3m89A1 LEU 296 HB3 0.16 0.07 0.15 -0.04 1.64 1.98 3m89A1 LEU 296 HG 0.16 -0.03 -0.08 -0.04 1.64 1.64 3m89A1 LEU 296 HD13 0.05 0.00 -0.33 -0.04 0.93 0.61 3m89A1 LEU 296 HD23 0.23 -0.00 -0.07 -0.04 0.89 1.00 3m89A1 GLU 297 H 0.07 0.55 -0.01 -0.55 8.60 8.66 3m89A1 GLU 297 HA 0.04 0.04 0.34 -0.75 4.29 3.96 3m89A1 GLU 297 HB2 0.05 0.01 0.09 -0.04 2.09 2.19 3m89A1 GLU 297 HB3 0.06 0.03 0.14 -0.04 1.99 2.18 3m89A1 GLU 297 HG2 0.05 -0.01 -0.27 -0.04 2.34 2.06 3m89A1 GLU 297 HG3 0.04 0.03 0.00 -0.04 2.34 2.36 3m89A1 ASN 298 H 0.06 0.54 -0.18 -0.55 8.53 8.40 3m89A1 ASN 298 HA 0.05 0.02 0.39 -0.75 4.76 4.46 3m89A1 ASN 298 HB2 0.05 0.06 0.16 -0.04 2.88 3.11 3m89A1 ASN 298 HB3 0.05 -0.04 0.00 -0.04 2.79 2.77 3m89A1 ASN 298 HD21 0.09 -0.07 -0.03 -0.04 7.03 6.98 3m89A1 ASN 298 HD22 0.09 -0.06 -0.07 -0.04 7.74 7.66 3m89A1 SER 299 H 0.05 0.54 -0.22 -0.55 8.46 8.28 3m89A1 SER 299 HA 0.05 0.01 0.50 -0.75 4.49 4.29 3m89A1 SER 299 HB2 0.07 0.05 0.09 -0.04 3.95 4.12 3m89A1 SER 299 HB3 0.06 -0.05 0.03 -0.04 3.93 3.92 3m89A1 ILE 300 H 0.04 0.54 -0.11 -0.55 8.25 8.18 3m89A1 ILE 300 HA 0.00 0.01 0.35 -0.75 4.18 3.79 3m89A1 ILE 300 HB 0.02 0.09 0.12 -0.04 1.89 2.07 3m89A1 ILE 300 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.38 3m89A1 ILE 300 HG13 0.04 0.04 0.02 -0.04 1.21 1.27 3m89A1 ILE 300 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.62 3m89A1 ILE 300 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 3m89A1 LYS 301 H 0.05 0.67 -0.05 -0.55 8.42 8.53 3m89A1 LYS 301 HA 0.09 0.03 0.35 -0.75 4.32 4.04 3m89A1 LYS 301 HB2 0.07 0.07 0.11 -0.04 1.87 2.07 3m89A1 LYS 301 HB3 0.10 -0.05 -0.02 -0.04 1.79 1.78 3m89A1 LYS 301 HG2 0.24 0.01 -0.00 -0.04 1.46 1.67 3m89A1 LYS 301 HG3 0.11 0.07 0.03 -0.04 1.46 1.63 3m89A1 LYS 301 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 3m89A1 LYS 301 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 3m89A1 LYS 301 HE2 0.02 0.07 -0.01 -0.04 2.99 3.02 3m89A1 LYS 301 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 3m89A1 ARG 302 H 0.05 0.54 -0.26 -0.55 8.46 8.24 3m89A1 ARG 302 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 3m89A1 ARG 302 HB2 0.04 0.09 0.17 -0.04 1.90 2.17 3m89A1 ARG 302 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.78 3m89A1 ARG 302 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 3m89A1 ARG 302 HG3 0.04 0.03 0.07 -0.04 1.67 1.76 3m89A1 ARG 302 HD2 0.04 0.04 -0.10 -0.04 3.22 3.15 3m89A1 ARG 302 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 3m89A1 SER 303 H 0.04 0.54 -0.20 -0.55 8.46 8.30 3m89A1 SER 303 HA 0.09 -0.02 0.32 -0.75 4.49 4.13 3m89A1 SER 303 HB2 0.06 -0.24 -0.13 -0.04 3.95 3.60 3m89A1 SER 303 HB3 0.04 0.08 -0.12 -0.04 3.93 3.89 3m89A1 LEU 304 H 0.00 0.40 -0.35 -0.55 8.37 7.88 3m89A1 LEU 304 HA 0.13 0.11 0.61 -0.75 4.35 4.45 3m89A1 LEU 304 HB2 -0.29 0.05 0.10 -0.04 1.64 1.45 3m89A1 LEU 304 HB3 -0.37 -0.04 -0.07 -0.04 1.64 1.13 3m89A1 LEU 304 HG -0.16 0.07 -0.07 -0.04 1.64 1.44 3m89A1 LEU 304 HD13 -1.00 -0.01 -0.12 -0.04 0.93 -0.24 3m89A1 LEU 304 HD23 0.10 -0.00 -0.17 -0.04 0.89 0.77 3m89A1 ASP 305 H 0.10 0.67 0.10 -0.55 8.40 8.71 3m89A1 ASP 305 HA 0.22 0.06 0.80 -0.75 4.63 4.97 3m89A1 ASP 305 HB2 0.11 0.12 0.10 -0.04 2.71 2.99 3m89A1 ASP 305 HB3 0.10 -0.06 0.09 -0.04 2.70 2.78 3m89A1 GLU 306 H 0.07 0.61 -0.10 -0.55 8.60 8.63 3m89A1 GLU 306 HA 0.01 0.10 0.78 -0.75 4.29 4.43 3m89A1 GLU 306 HB2 0.02 0.02 0.17 -0.04 2.09 2.25 3m89A1 GLU 306 HB3 -0.02 -0.05 0.21 -0.04 1.99 2.09 3m89A1 GLU 306 HG2 0.03 -0.09 -0.44 -0.04 2.34 1.80 3m89A1 GLU 306 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 3m89A1 GLY 307 H 0.08 0.13 -0.13 -0.55 8.43 7.97 3m89A1 GLY 307 HA2 -0.02 0.18 0.96 -0.51 4.01 4.62 3m89A1 GLY 307 HA3 0.14 0.19 0.46 -0.51 4.01 4.29 3m89A1 PHE 308 H 0.35 0.15 0.20 -0.55 8.34 8.49 3m89A1 PHE 308 HA 0.00 0.08 0.40 -0.75 4.62 4.34 3m89A1 PHE 308 HB2 0.07 0.02 0.10 -0.04 3.15 3.30 3m89A1 PHE 308 HB3 -0.23 0.02 0.03 -0.04 3.06 2.84 3m89A1 PHE 308 HD2 0.05 0.00 0.08 -0.04 7.28 7.37 3m89A1 PHE 308 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 3m89A1 PHE 308 HZ 0.06 0.00 -0.09 -0.04 7.32 7.26 3m89A1 PHE 309 H 0.47 0.14 -0.17 -0.55 8.34 8.23 3m89A1 PHE 309 HA 0.17 0.24 1.06 -0.75 4.62 5.33 3m89A1 PHE 309 HB2 0.17 0.25 0.27 -0.04 3.15 3.80 3m89A1 PHE 309 HB3 0.18 0.02 0.35 -0.04 3.06 3.56 3m89A1 PHE 309 HD2 0.16 0.03 -0.00 -0.04 7.28 7.43 3m89A1 PHE 309 HE2 0.10 0.00 -0.08 -0.04 7.38 7.37 3m89A1 PHE 309 HZ 0.09 0.16 0.04 -0.04 7.32 7.57 3m89A1 SER 310 H 0.15 0.43 -0.21 -0.55 8.46 8.29 3m89A1 SER 310 HA 0.27 0.11 0.70 -0.75 4.49 4.81 3m89A1 SER 310 HB2 0.06 0.09 0.07 -0.04 3.95 4.13 3m89A1 SER 310 HB3 0.11 -0.04 -0.01 -0.04 3.93 3.95 3m89A1 ALA 311 H -0.07 0.07 0.16 -0.55 8.40 8.01 3m89A1 ALA 311 HA -0.10 0.08 0.47 -0.75 4.34 4.03 3m89A1 ALA 311 HB3 -0.33 0.04 -0.09 -0.04 1.41 0.99 3m89A1 GLU 312 H -0.02 0.23 0.12 -0.55 8.60 8.38 3m89A1 GLU 312 HA 0.03 0.13 0.38 -0.75 4.29 4.08 3m89A1 GLU 312 HB2 -0.08 -0.05 -0.08 -0.04 2.09 1.84 3m89A1 GLU 312 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 3m89A1 GLU 312 HG2 -0.00 0.09 0.02 -0.04 2.34 2.41 3m89A1 GLU 312 HG3 -0.03 -0.04 -0.12 -0.04 2.34 2.11 3m89A1 HIS 313 H -0.09 0.03 -0.06 -0.55 8.41 7.75 3m89A1 HIS 313 HA -0.21 0.06 0.46 -0.75 4.63 4.19 3m89A1 HIS 313 HB2 -1.04 -0.02 0.06 -0.04 3.26 2.22 3m89A1 HIS 313 HB3 -0.73 0.12 -0.15 -0.04 3.20 2.41 3m89A1 HIS 313 HD2 -0.00 -0.01 0.13 -0.04 6.97 7.04 3m89A1 HIS 313 HE1 0.07 -0.00 -0.01 -0.04 7.75 7.76 3m89A1 GLN 314 H -0.07 0.32 0.08 -0.55 8.47 8.27 3m89A1 GLN 314 HA -0.00 0.07 0.62 -0.75 4.36 4.30 3m89A1 GLN 314 HB2 -0.01 0.23 0.20 -0.04 2.15 2.52 3m89A1 GLN 314 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 3m89A1 GLN 314 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.23 3m89A1 GLN 314 HG3 -0.06 0.05 -0.11 -0.04 2.39 2.22 3m89A1 GLN 314 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3m89A1 GLN 314 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 3m89A1 PHE 315 H 0.04 0.39 -0.12 -0.55 8.34 8.10 3m89A1 PHE 315 HA -0.08 0.06 0.27 -0.75 4.62 4.11 3m89A1 PHE 315 HB2 -0.06 0.04 0.10 -0.04 3.15 3.19 3m89A1 PHE 315 HB3 -0.31 0.05 -0.14 -0.04 3.06 2.62 3m89A1 PHE 315 HD2 -0.33 0.05 -0.00 -0.04 7.28 6.96 3m89A1 PHE 315 HE2 0.10 -0.04 -0.05 -0.04 7.38 7.36 3m89A1 PHE 315 HZ 0.13 0.11 -0.05 -0.04 7.32 7.46 3m89A1 GLU 316 H 0.10 -0.03 -0.25 -0.55 8.60 7.87 3m89A1 GLU 316 HA 0.05 0.12 0.41 -0.75 4.29 4.11 3m89A1 GLU 316 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 3m89A1 GLU 316 HB3 0.03 -0.06 0.00 -0.04 1.99 1.93 3m89A1 GLU 316 HG2 0.03 0.08 -0.04 -0.04 2.34 2.37 3m89A1 GLU 316 HG3 0.02 -0.00 0.09 -0.04 2.34 2.40 3m89A1 THR 317 H 0.04 0.38 -0.51 -0.55 8.28 7.65 3m89A1 THR 317 HA 0.05 0.14 0.77 -0.75 4.39 4.60 3m89A1 THR 317 HB 0.05 0.02 0.11 -0.04 4.32 4.47 3m89A1 THR 317 HG23 0.03 -0.08 -0.04 -0.04 1.22 1.09 3m89A1 ALA 318 H 0.09 0.36 -0.28 -0.55 8.40 8.03 3m89A1 ALA 318 HA 0.13 0.05 0.31 -0.75 4.34 4.07 3m89A1 ALA 318 HB3 0.27 -0.05 0.10 -0.04 1.41 1.68 3m89A1 THR 319 H 0.13 0.46 0.36 -0.55 8.28 8.68 3m89A1 THR 319 HA 0.11 0.21 0.85 -0.75 4.39 4.81 3m89A1 THR 319 HB 0.07 -0.08 0.15 -0.04 4.32 4.42 3m89A1 THR 319 HG23 0.07 0.06 0.00 -0.04 1.22 1.31 3m89A1 TYR 321 HA -0.16 0.00 0.40 -0.75 4.56 4.05 3m89A1 TYR 321 HB2 -0.58 -0.00 0.16 -0.04 3.06 2.60 3m89A1 TYR 321 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.96 3m89A1 TYR 321 HD2 0.02 0.08 -0.23 -0.04 7.15 6.97 3m89A1 TYR 321 HE2 0.11 0.07 -0.32 -0.04 6.85 6.67 3m89A1 GLY 322 H -0.08 0.54 0.43 -0.55 8.43 8.77 3m89A1 GLY 322 HA2 -0.14 0.24 0.64 -0.51 4.01 4.24 3m89A1 GLY 322 HA3 -0.09 -0.02 0.42 -0.51 4.01 3.81 3m89A1 GLY 323 H -0.91 0.22 0.33 -0.55 8.43 7.52 3m89A1 GLY 323 HA2 -1.17 0.00 0.39 -0.51 4.01 2.73 3m89A1 GLY 323 HA3 -0.69 0.19 1.03 -0.51 4.01 4.02 3m89A1 PHE 324 H -1.17 0.50 0.38 -0.55 8.34 7.49 3m89A1 PHE 324 HA -1.08 0.26 0.61 -0.75 4.62 3.66 3m89A1 PHE 324 HB2 -0.35 0.04 -0.20 -0.04 3.15 2.60 3m89A1 PHE 324 HB3 -0.52 -0.03 0.06 -0.04 3.06 2.53 3m89A1 PHE 324 HD2 -0.78 0.02 -0.20 -0.04 7.28 6.27 3m89A1 PHE 324 HE2 -0.77 0.02 -0.08 -0.04 7.38 6.51 3m89A1 PHE 324 HZ -0.44 0.06 0.02 -0.04 7.32 6.92 3m89A1 VAL 325 H 0.02 0.56 0.29 -0.55 8.24 8.56 3m89A1 VAL 325 HA -0.01 0.22 1.03 -0.75 4.13 4.61 3m89A1 VAL 325 HB 0.18 -0.05 0.01 -0.04 2.12 2.22 3m89A1 VAL 325 HG13 0.04 0.03 0.14 -0.04 0.97 1.15 3m89A1 VAL 325 HG23 -0.34 -0.02 -0.27 -0.04 0.95 0.28 3m89A1 LEU 326 H -0.16 0.60 0.23 -0.55 8.37 8.50 3m89A1 LEU 326 HA -0.42 0.30 0.57 -0.75 4.35 4.05 3m89A1 LEU 326 HB2 -0.45 0.02 0.03 -0.04 1.64 1.19 3m89A1 LEU 326 HB3 -0.87 -0.14 0.20 -0.04 1.64 0.78 3m89A1 LEU 326 HG -2.19 -0.03 -0.24 -0.04 1.64 -0.86 3m89A1 LEU 326 HD13 -0.79 0.05 -0.33 -0.04 0.93 -0.17 3m89A1 LEU 326 HD23 -1.21 -0.02 -0.12 -0.04 0.89 -0.50 3m89A1 ARG 327 H -0.27 0.75 0.24 -0.55 8.46 8.63 3m89A1 ARG 327 HA -0.26 0.15 0.94 -0.75 4.34 4.42 3m89A1 ARG 327 HB2 -0.30 0.03 -0.02 -0.04 1.90 1.57 3m89A1 ARG 327 HB3 -1.04 -0.12 -0.14 -0.04 1.80 0.46 3m89A1 ARG 327 HG2 -0.20 -0.08 -0.01 -0.04 1.67 1.34 3m89A1 ARG 327 HG3 -0.20 0.28 0.01 -0.04 1.67 1.72 3m89A1 ARG 327 HD2 -0.02 -0.06 -0.24 -0.04 3.22 2.86 3m89A1 ARG 327 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.09 3m89A1 PRO 328 HA 0.23 0.17 0.63 -0.51 4.44 4.95 3m89A1 PRO 328 HB2 0.16 0.07 0.00 -0.04 2.28 2.46 3m89A1 PRO 328 HB3 0.16 0.52 0.27 -0.04 2.02 2.93 3m89A1 PRO 328 HG2 0.23 -0.10 -0.04 -0.04 2.03 2.08 3m89A1 PRO 328 HG3 0.42 0.06 -0.17 -0.04 2.03 2.29 3m89A1 PRO 328 HD2 -0.03 -0.02 0.05 -0.04 3.68 3.63 3m89A1 PRO 328 HD3 0.27 0.23 -0.31 -0.04 3.65 3.79 3m89A1 SER 329 H 0.10 0.20 0.26 -0.55 8.46 8.47 3m89A1 SER 329 HA 0.07 0.02 0.50 -0.75 4.49 4.33 3m89A1 SER 329 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 3m89A1 SER 329 HB3 0.07 0.05 0.11 -0.04 3.93 4.11 3m89A1 ASN 330 H 0.06 0.09 0.12 -0.55 8.53 8.26 3m89A1 ASN 330 HA 0.06 -0.03 0.29 -0.75 4.76 4.32 3m89A1 ASN 330 HB2 0.06 0.23 0.06 -0.04 2.88 3.19 3m89A1 ASN 330 HB3 0.05 -0.05 0.13 -0.04 2.79 2.89 3m89A1 ASN 330 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 3m89A1 ASN 330 HD22 0.04 0.11 -0.24 -0.04 7.74 7.61 3m89A1 ALA 331 H 0.09 0.21 -0.17 -0.55 8.40 7.98 3m89A1 ALA 331 HA 0.13 0.15 0.78 -0.75 4.34 4.64 3m89A1 ALA 331 HB3 0.17 0.04 -0.05 -0.04 1.41 1.53 3m89A1 ASP 332 H 0.08 0.25 -0.03 -0.55 8.40 8.15 3m89A1 ASP 332 HA 0.04 0.09 0.23 -0.75 4.63 4.23 3m89A1 ASP 332 HB2 0.07 -0.01 0.06 -0.04 2.71 2.79 3m89A1 ASP 332 HB3 0.04 0.01 -0.04 -0.04 2.70 2.67 3m89A1 PHE 333 H 0.08 0.11 -0.31 -0.55 8.34 7.67 3m89A1 PHE 333 HA -0.19 0.01 0.33 -0.75 4.62 4.01 3m89A1 PHE 333 HB2 -0.23 0.04 0.07 -0.04 3.15 2.99 3m89A1 PHE 333 HB3 -0.87 0.04 0.00 -0.04 3.06 2.20 3m89A1 PHE 333 HD2 -1.21 0.04 -0.09 -0.04 7.28 5.98 3m89A1 PHE 333 HE2 -0.21 -0.02 -0.16 -0.04 7.38 6.95 3m89A1 PHE 333 HZ -0.12 -0.00 -0.39 -0.04 7.32 6.77 3m89A1 PHE 334 H -0.12 0.31 -0.26 -0.55 8.34 7.72 3m89A1 PHE 334 HA -0.32 0.05 0.60 -0.75 4.62 4.20 3m89A1 PHE 334 HB2 -0.10 0.12 0.07 -0.04 3.15 3.20 3m89A1 PHE 334 HB3 -0.10 0.04 0.16 -0.04 3.06 3.12 3m89A1 PHE 334 HD2 -0.24 0.04 -0.06 -0.04 7.28 6.98 3m89A1 PHE 334 HE2 -0.55 0.02 -0.10 -0.04 7.38 6.71 3m89A1 PHE 334 HZ 0.18 0.01 -0.12 -0.04 7.32 7.35 3m89A1 LYS 335 H -0.10 0.36 -0.61 -0.55 8.42 7.51 3m89A1 LYS 335 HA 0.00 0.11 0.54 -0.75 4.32 4.21 3m89A1 LYS 335 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 3m89A1 LYS 335 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 3m89A1 LYS 335 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3m89A1 LYS 335 HG3 0.05 0.33 -0.39 -0.04 1.46 1.42 3m89A1 LYS 335 HD2 0.06 -0.02 -0.09 -0.04 1.69 1.59 3m89A1 LYS 335 HD3 0.06 0.04 -0.46 -0.04 1.68 1.27 3m89A1 LYS 335 HE2 0.03 0.01 -0.09 -0.04 2.99 2.90 3m89A1 LYS 335 HE3 0.03 0.04 -0.03 -0.04 2.99 3.00 3m89A1 ASP 336 H -0.15 0.24 0.12 -0.55 8.40 8.07 3m89A1 ASP 336 HA -0.04 0.18 0.92 -0.75 4.63 4.94 3m89A1 ASP 336 HB2 -0.07 0.19 0.08 -0.04 2.71 2.87 3m89A1 ASP 336 HB3 -0.19 0.00 0.23 -0.04 2.70 2.71 3m89A1 VAL 337 H -0.03 0.25 0.17 -0.55 8.24 8.08 3m89A1 VAL 337 HA -0.04 0.11 0.35 -0.75 4.13 3.80 3m89A1 VAL 337 HB -0.02 0.07 0.14 -0.04 2.12 2.28 3m89A1 VAL 337 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.84 3m89A1 VAL 337 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 3m89A1 ASN 338 H -0.05 0.09 -0.20 -0.55 8.53 7.83 3m89A1 ASN 338 HA -0.03 0.12 0.41 -0.75 4.76 4.51 3m89A1 ASN 338 HB2 -0.03 -0.01 0.03 -0.04 2.88 2.83 3m89A1 ASN 338 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 3m89A1 ASN 338 HD21 0.00 0.04 0.00 -0.04 7.03 7.04 3m89A1 ASN 338 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 3m89A1 THR 339 H -0.17 0.22 -0.29 -0.55 8.28 7.50 3m89A1 THR 339 HA -0.24 0.02 0.47 -0.75 4.39 3.89 3m89A1 THR 339 HB -0.38 0.13 0.25 -0.04 4.32 4.29 3m89A1 THR 339 HG23 -0.67 -0.02 -0.15 -0.04 1.22 0.34 3m89A1 GLU 340 H -0.12 0.42 0.00 -0.55 8.60 8.36 3m89A1 GLU 340 HA -0.06 0.05 0.35 -0.75 4.29 3.88 3m89A1 GLU 340 HB2 -0.03 0.03 0.05 -0.04 2.09 2.09 3m89A1 GLU 340 HB3 -0.04 0.04 0.14 -0.04 1.99 2.08 3m89A1 GLU 340 HG2 -0.02 -0.01 -0.29 -0.04 2.34 1.98 3m89A1 GLU 340 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 3m89A1 ASN 341 H -0.05 0.63 -0.22 -0.55 8.53 8.34 3m89A1 ASN 341 HA -0.04 0.03 0.37 -0.75 4.76 4.37 3m89A1 ASN 341 HB2 -0.03 0.03 0.07 -0.04 2.88 2.91 3m89A1 ASN 341 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.71 3m89A1 ASN 341 HD21 -0.02 -0.08 -0.09 -0.04 7.03 6.80 3m89A1 ASN 341 HD22 -0.02 -0.11 -0.19 -0.04 7.74 7.38 3m89A1 ARG 342 H -0.06 0.37 -0.38 -0.55 8.46 7.84 3m89A1 ARG 342 HA -0.02 0.04 0.49 -0.75 4.34 4.09 3m89A1 ARG 342 HB2 -0.02 0.15 0.19 -0.04 1.90 2.18 3m89A1 ARG 342 HB3 -0.03 0.04 0.13 -0.04 1.80 1.90 3m89A1 ARG 342 HG2 0.04 -0.09 0.03 -0.04 1.67 1.61 3m89A1 ARG 342 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 3m89A1 ARG 342 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 3m89A1 ARG 342 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3m89A1 ILE 343 H -0.08 0.58 -0.05 -0.55 8.25 8.15 3m89A1 ILE 343 HA -0.10 -0.00 0.35 -0.75 4.18 3.67 3m89A1 ILE 343 HB -0.15 0.14 0.16 -0.04 1.89 2.00 3m89A1 ILE 343 HG12 -0.07 -0.03 -0.05 -0.04 1.49 1.30 3m89A1 ILE 343 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.10 3m89A1 ILE 343 HG23 -0.52 0.01 -0.22 -0.04 0.93 0.15 3m89A1 ILE 343 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 3m89A1 ARG 344 H -0.11 0.62 -0.07 -0.55 8.46 8.34 3m89A1 ARG 344 HA -0.16 0.05 0.33 -0.75 4.34 3.81 3m89A1 ARG 344 HB2 -0.07 0.06 0.08 -0.04 1.90 1.93 3m89A1 ARG 344 HB3 -0.06 0.02 0.11 -0.04 1.80 1.83 3m89A1 ARG 344 HG2 -0.06 -0.04 -0.13 -0.04 1.67 1.40 3m89A1 ARG 344 HG3 -0.04 0.03 -0.03 -0.04 1.67 1.59 3m89A1 ARG 344 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.06 3m89A1 ARG 344 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 3m89A1 ASN 345 H -0.05 0.59 -0.19 -0.55 8.53 8.33 3m89A1 ASN 345 HA -0.03 -0.01 0.35 -0.75 4.76 4.31 3m89A1 ASN 345 HB2 -0.02 0.07 0.18 -0.04 2.88 3.06 3m89A1 ASN 345 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 3m89A1 ASN 345 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 3m89A1 ASN 345 HD22 -0.01 -0.07 -0.04 -0.04 7.74 7.57 3m89A1 THR 346 H -0.04 0.51 -0.39 -0.55 8.28 7.82 3m89A1 THR 346 HA 0.02 0.00 0.47 -0.75 4.39 4.13 3m89A1 THR 346 HB -0.03 0.12 0.17 -0.04 4.32 4.55 3m89A1 THR 346 HG23 0.08 -0.03 -0.12 -0.04 1.22 1.11 3m89A1 LEU 347 H -0.05 0.63 -0.00 -0.55 8.37 8.39 3m89A1 LEU 347 HA 0.15 0.00 0.39 -0.75 4.35 4.14 3m89A1 LEU 347 HB2 -0.12 0.08 0.10 -0.04 1.64 1.66 3m89A1 LEU 347 HB3 0.07 0.03 0.00 -0.04 1.64 1.70 3m89A1 LEU 347 HG -0.20 0.09 0.02 -0.04 1.64 1.50 3m89A1 LEU 347 HD13 -0.47 -0.01 -0.12 -0.04 0.93 0.30 3m89A1 LEU 347 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.69 3m89A1 GLY 348 H -0.02 0.52 -0.29 -0.55 8.43 8.10 3m89A1 GLY 348 HA2 -0.00 0.13 0.17 -0.51 4.01 3.80 3m89A1 GLY 348 HA3 -0.02 -0.01 0.21 -0.51 4.01 3.68 3m89A1 GLU 349 H 0.01 0.39 -0.67 -0.55 8.60 7.77 3m89A1 GLU 349 HA -0.12 0.02 0.41 -0.75 4.29 3.85 3m89A1 GLU 349 HB2 -0.25 0.14 0.04 -0.04 2.09 1.98 3m89A1 GLU 349 HB3 -0.29 -0.09 0.04 -0.04 1.99 1.61 3m89A1 GLU 349 HG2 -0.09 -0.08 0.00 -0.04 2.34 2.14 3m89A1 GLU 349 HG3 -0.05 0.28 0.09 -0.04 2.34 2.62 3m89A1 TYR 350 H 0.06 0.47 -0.32 -0.55 8.29 7.95 3m89A1 TYR 350 HA -0.29 0.03 0.65 -0.75 4.56 4.19 3m89A1 TYR 350 HB2 -0.51 0.20 0.13 -0.04 3.06 2.84 3m89A1 TYR 350 HB3 -1.00 -0.08 -0.03 -0.04 2.98 1.82 3m89A1 TYR 350 HD2 -1.16 0.09 0.03 -0.04 7.15 6.07 3m89A1 TYR 350 HE2 -0.28 -0.03 -0.08 -0.04 6.85 6.41 3m89A1 LYS 351 H 0.01 0.43 -0.05 -0.55 8.42 8.26 3m89A1 LYS 351 HA 0.01 0.05 0.45 -0.75 4.32 4.08 3m89A1 LYS 351 HB2 -0.11 -0.06 -0.39 -0.04 1.87 1.28 3m89A1 LYS 351 HB3 0.21 -0.04 -0.15 -0.04 1.79 1.77 3m89A1 LYS 351 HG2 0.06 -0.01 0.04 -0.04 1.46 1.52 3m89A1 LYS 351 HG3 0.15 0.03 -0.07 -0.04 1.46 1.53 3m89A1 LYS 351 HD2 0.13 0.01 -0.41 -0.04 1.69 1.38 3m89A1 LYS 351 HD3 0.07 -0.22 -0.04 -0.04 1.68 1.44 3m89A1 LYS 351 HE2 0.13 0.31 -0.13 -0.04 2.99 3.26 3m89A1 LYS 351 HE3 0.10 -0.09 -0.14 -0.04 2.99 2.83 3m89A1 ARG 352 H 0.02 0.15 0.03 -0.55 8.46 8.10 3m89A1 ARG 352 HA 0.00 -0.03 0.45 -0.75 4.34 4.01 3m89A1 ARG 352 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 3m89A1 ARG 352 HB3 0.02 -0.09 0.04 -0.04 1.80 1.72 3m89A1 ARG 352 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 3m89A1 ARG 352 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 3m89A1 ARG 352 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 3m89A1 ARG 352 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3m89A1 LEU 353 H -0.03 0.08 0.23 -0.55 8.37 8.09 3m89A1 LEU 353 HA -0.02 0.24 0.31 -0.75 4.35 4.12 3m89A1 LEU 353 HB2 -0.07 -0.12 0.02 -0.04 1.64 1.43 3m89A1 LEU 353 HB3 -0.27 0.09 -0.03 -0.04 1.64 1.39 3m89A1 LEU 353 HG -0.14 -0.05 0.05 -0.04 1.64 1.46 3m89A1 LEU 353 HD13 -0.32 -0.03 -0.05 -0.04 0.93 0.49 3m89A1 LEU 353 HD23 -0.63 0.05 -0.13 -0.04 0.89 0.13 3m89A1 ASP 354 H 0.02 -0.01 -0.16 -0.55 8.40 7.70 3m89A1 ASP 354 HA 0.07 0.09 0.32 -0.75 4.63 4.35 3m89A1 ASP 354 HB2 0.03 0.03 -0.09 -0.04 2.71 2.63 3m89A1 ASP 354 HB3 0.03 0.00 0.06 -0.04 2.70 2.76 3m89A1 GLU 355 H 0.07 0.24 -0.72 -0.55 8.60 7.64 3m89A1 GLU 355 HA 0.06 0.12 0.82 -0.75 4.29 4.53 3m89A1 GLU 355 HB2 0.06 0.16 0.02 -0.04 2.09 2.29 3m89A1 GLU 355 HB3 0.06 0.03 0.09 -0.04 1.99 2.12 3m89A1 GLU 355 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 3m89A1 GLU 355 HG3 0.04 -0.09 -0.24 -0.04 2.34 2.00 3m89A1 ILE 356 H 0.14 0.48 -0.14 -0.55 8.25 8.19 3m89A1 ILE 356 HA 0.10 0.11 0.91 -0.75 4.18 4.55 3m89A1 ILE 356 HB 0.18 0.24 -0.06 -0.04 1.89 2.20 3m89A1 ILE 356 HG12 0.19 -0.07 -0.10 -0.04 1.49 1.47 3m89A1 ILE 356 HG13 0.40 0.09 -0.20 -0.04 1.21 1.46 3m89A1 ILE 356 HG23 0.13 -0.01 -0.24 -0.04 0.93 0.76 3m89A1 ILE 356 HD13 0.34 0.00 -0.37 -0.04 0.88 0.80 3m89A1 ALA 357 H 0.08 0.17 0.20 -0.55 8.40 8.30 3m89A1 ALA 357 HA 0.04 -0.00 0.46 -0.75 4.34 4.09 3m89A1 ALA 357 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 3m89A1 GLY 358 H -0.09 -0.02 0.21 -0.55 8.43 7.98 3m89A1 GLY 358 HA2 -0.27 -0.07 0.44 -0.51 4.01 3.60 3m89A1 GLY 358 HA3 -0.81 0.51 0.96 -0.51 4.01 4.16 3m89A1 LYS 359 H -0.27 0.33 0.29 -0.55 8.42 8.21 3m89A1 LYS 359 HA 0.08 0.14 0.57 -0.75 4.32 4.34 3m89A1 LYS 359 HB2 0.09 -0.06 0.03 -0.04 1.87 1.89 3m89A1 LYS 359 HB3 -0.00 0.10 -0.10 -0.04 1.79 1.75 3m89A1 LYS 359 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 3m89A1 LYS 359 HG3 0.17 -0.03 -0.15 -0.04 1.46 1.41 3m89A1 LYS 359 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.57 3m89A1 LYS 359 HD3 -0.20 -0.09 0.01 -0.04 1.68 1.36 3m89A1 LYS 359 HE2 0.05 -0.05 -0.19 -0.04 2.99 2.75 3m89A1 LYS 359 HE3 0.04 -0.01 -0.12 -0.04 2.99 2.87 3m89A1 PHE 360 H 0.29 0.19 0.06 -0.55 8.34 8.32 3m89A1 PHE 360 HA 0.04 0.34 0.91 -0.75 4.62 5.16 3m89A1 PHE 360 HB2 0.22 0.02 -0.20 -0.04 3.15 3.14 3m89A1 PHE 360 HB3 0.08 -0.07 0.04 -0.04 3.06 3.08 3m89A1 PHE 360 HD2 0.02 0.04 -0.29 -0.04 7.28 7.01 3m89A1 PHE 360 HE2 -0.11 -0.02 -0.10 -0.04 7.38 7.11 3m89A1 PHE 360 HZ -0.12 -0.07 -0.27 -0.04 7.32 6.81 3m89A1 GLY 361 H -0.20 0.50 0.30 -0.55 8.43 8.48 3m89A1 GLY 361 HA2 0.10 0.11 0.62 -0.51 4.01 4.33 3m89A1 GLY 361 HA3 0.09 -0.03 0.27 -0.51 4.01 3.82 3m89A1 ASP 362 H 0.02 0.56 0.21 -0.55 8.40 8.64 3m89A1 ASP 362 HA -0.02 0.22 0.93 -0.75 4.63 5.01 3m89A1 ASP 362 HB2 -0.01 0.06 0.21 -0.04 2.71 2.93 3m89A1 ASP 362 HB3 0.07 -0.01 -0.01 -0.04 2.70 2.72 3m89A1 PRO 363 HA -0.05 0.03 0.13 -0.51 4.44 4.03 3m89A1 PRO 363 HB2 -0.18 0.08 -0.20 -0.04 2.28 1.94 3m89A1 PRO 363 HB3 -0.16 0.07 -0.19 -0.04 2.02 1.70 3m89A1 PRO 363 HG2 -0.31 -0.04 -0.18 -0.04 2.03 1.45 3m89A1 PRO 363 HG3 -0.51 0.05 -0.19 -0.04 2.03 1.34 3m89A1 PRO 363 HD2 -0.08 0.12 -0.28 -0.04 3.68 3.40 3m89A1 PRO 363 HD3 -0.11 0.01 -0.12 -0.04 3.65 3.39 3m89A1 ILE 364 H 0.02 0.58 0.37 -0.55 8.25 8.66 3m89A1 ILE 364 HA 0.00 0.41 0.98 -0.75 4.18 4.82 3m89A1 ILE 364 HB 0.07 -0.02 0.16 -0.04 1.89 2.06 3m89A1 ILE 364 HG12 0.02 0.10 -0.05 -0.04 1.49 1.53 3m89A1 ILE 364 HG13 0.01 -0.03 0.13 -0.04 1.21 1.28 3m89A1 ILE 364 HG23 0.10 0.02 -0.06 -0.04 0.93 0.95 3m89A1 ILE 364 HD13 0.03 -0.05 0.06 -0.04 0.88 0.88 3m89A1 TRP 365 H 0.41 0.44 0.16 -0.55 7.97 8.44 3m89A1 TRP 365 HA 0.12 0.21 0.78 -0.75 4.62 4.98 3m89A1 TRP 365 HB2 -0.18 -0.01 -0.00 -0.04 3.23 3.00 3m89A1 TRP 365 HB3 -0.64 0.04 -0.22 -0.04 3.23 2.37 3m89A1 TRP 365 HD1 -0.16 0.02 -0.36 -0.04 7.22 6.69 3m89A1 TRP 365 HE1 -0.29 0.37 -0.14 -0.04 10.20 10.10 3m89A1 TRP 365 HE3 -0.24 0.04 -0.18 -0.04 7.59 7.17 3m89A1 TRP 365 HZ2 -1.30 0.03 -0.22 -0.04 7.44 5.91 3m89A1 TRP 365 HZ3 -0.05 0.06 -0.07 -0.04 7.13 7.03 3m89A1 TRP 365 HH2 -0.41 -0.11 -0.14 -0.04 7.19 6.50 3m89A1 ASP 366 H 0.12 0.22 0.05 -0.55 8.40 8.25 3m89A1 ASP 366 HA -0.06 0.08 0.66 -0.75 4.63 4.55 3m89A1 ASP 366 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 3m89A1 ASP 366 HB3 -0.07 0.05 0.27 -0.04 2.70 2.91 3m89A1 ASN 367 H -0.38 0.47 0.10 -0.55 8.53 8.17 3m89A1 ASN 367 HA -0.35 0.11 0.53 -0.75 4.76 4.30 3m89A1 ASN 367 HB2 -2.54 0.05 -0.21 -0.04 2.88 0.14 3m89A1 ASN 367 HB3 -0.96 -0.17 0.09 -0.04 2.79 1.70 3m89A1 ASN 367 HD21 -0.59 0.16 -0.23 -0.04 7.03 6.34 3m89A1 ASN 367 HD22 -2.02 -0.13 -0.48 -0.04 7.74 5.07 3m89A1 GLU 368 H -0.12 0.11 0.13 -0.55 8.60 8.17 3m89A1 GLU 368 HA 0.11 0.28 0.94 -0.75 4.29 4.86 3m89A1 GLU 368 HB2 0.06 -0.03 0.09 -0.04 2.09 2.18 3m89A1 GLU 368 HB3 0.09 -0.00 0.16 -0.04 1.99 2.21 3m89A1 GLU 368 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.17 3m89A1 GLU 368 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3m89A1 TYR 369 H 0.03 0.11 -0.06 -0.55 8.29 7.82 3m89A1 TYR 369 HA 0.44 0.22 0.89 -0.75 4.56 5.36 3m89A1 TYR 369 HB2 0.17 0.01 0.01 -0.04 3.06 3.21 3m89A1 TYR 369 HB3 0.06 -0.03 -0.10 -0.04 2.98 2.87 3m89A1 TYR 369 HD2 0.01 0.03 -0.13 -0.04 7.15 7.02 3m89A1 TYR 369 HE2 -0.43 -0.01 -0.12 -0.04 6.85 6.24 3m89A1 ALA 370 H 0.56 0.43 0.22 -0.55 8.40 9.06 3m89A1 ALA 370 HA -0.08 0.47 1.02 -0.75 4.34 5.00 3m89A1 ALA 370 HB3 -0.32 -0.02 -0.01 -0.04 1.41 1.02 3m89A1 VAL 371 H -0.30 0.57 0.24 -0.55 8.24 8.20 3m89A1 VAL 371 HA -0.04 0.14 0.93 -0.75 4.13 4.41 3m89A1 VAL 371 HB -0.21 0.01 0.06 -0.04 2.12 1.93 3m89A1 VAL 371 HG13 -0.58 -0.01 -0.29 -0.04 0.97 0.05 3m89A1 VAL 371 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.63 3m89A1 CYS 372 H -0.10 0.79 0.28 -0.55 8.50 8.92 3m89A1 CYS 372 HA 0.02 0.20 0.94 -0.75 4.58 4.99 3m89A1 CYS 372 HB2 0.05 -0.05 0.00 -0.04 2.97 2.93 3m89A1 CYS 372 HB3 0.00 -0.04 0.15 -0.04 2.97 3.04 3m89A1 TYR 373 H -0.02 0.65 0.29 -0.55 8.29 8.66 3m89A1 TYR 373 HA -0.17 0.23 0.96 -0.75 4.56 4.83 3m89A1 TYR 373 HB2 -1.09 -0.04 0.25 -0.04 3.06 2.15 3m89A1 TYR 373 HB3 -0.51 0.04 -0.02 -0.04 2.98 2.45 3m89A1 TYR 373 HD2 -0.10 0.13 -0.06 -0.04 7.15 7.07 3m89A1 TYR 373 HE2 -0.11 -0.00 -0.10 -0.04 6.85 6.60 3m89A1 THR 374 H -0.06 0.66 0.31 -0.55 8.28 8.64 3m89A1 THR 374 HA 0.01 0.22 1.02 -0.75 4.39 4.89 3m89A1 THR 374 HB -0.07 0.08 -0.02 -0.04 4.32 4.27 3m89A1 THR 374 HG23 0.07 -0.02 -0.20 -0.04 1.22 1.04 3m89A1 ILE 375 H -0.21 0.78 0.37 -0.55 8.25 8.64 3m89A1 ILE 375 HA -0.09 0.26 1.11 -0.75 4.18 4.71 3m89A1 ILE 375 HB -0.17 -0.06 -0.04 -0.04 1.89 1.58 3m89A1 ILE 375 HG12 -0.14 0.03 -0.17 -0.04 1.49 1.17 3m89A1 ILE 375 HG13 -0.25 -0.16 -0.58 -0.04 1.21 0.18 3m89A1 ILE 375 HG23 -0.05 0.04 -0.20 -0.04 0.93 0.68 3m89A1 ILE 375 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 3m89A1 PHE 376 H 0.10 0.43 0.27 -0.55 8.34 8.59 3m89A1 PHE 376 HA 0.14 0.20 0.93 -0.75 4.62 5.14 3m89A1 PHE 376 HB2 0.13 -0.11 0.08 -0.04 3.15 3.22 3m89A1 PHE 376 HB3 0.14 0.09 0.01 -0.04 3.06 3.26 3m89A1 PHE 376 HD2 0.18 0.02 -0.08 -0.04 7.28 7.36 3m89A1 PHE 376 HE2 -0.12 0.01 -0.10 -0.04 7.38 7.13 3m89A1 PHE 376 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.16 3m89A1 ALA 377 H 0.19 0.28 0.24 -0.55 8.40 8.56 3m89A1 ALA 377 HA 0.08 0.22 1.06 -0.75 4.34 4.95 3m89A1 ALA 377 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 3m89A1 GLY 378 H 0.05 0.17 -0.09 -0.55 8.43 8.01 3m89A1 GLY 378 HA2 0.05 0.01 0.08 -0.51 4.01 3.64 3m89A1 GLY 378 HA3 0.07 0.09 0.33 -0.51 4.01 3.99 3m89A1 THR 380 HA 0.23 0.06 0.03 -0.75 4.39 3.96 3m89A1 THR 380 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 3m89A1 THR 380 HG23 0.06 0.05 0.12 -0.04 1.22 1.41 3m89A1 PRO 382 HA -0.23 -0.08 0.35 -0.51 4.44 3.97 3m89A1 PRO 382 HB2 -0.28 -0.22 0.06 -0.04 2.28 1.80 3m89A1 PRO 382 HB3 -0.56 0.04 0.05 -0.04 2.02 1.51 3m89A1 PRO 382 HG2 -0.39 -0.05 -0.01 -0.04 2.03 1.55 3m89A1 PRO 382 HG3 -0.38 0.10 -0.03 -0.04 2.03 1.67 3m89A1 PRO 382 HD2 -0.60 -0.12 0.13 -0.04 3.68 3.05 3m89A1 PRO 382 HD3 -2.10 0.07 -0.34 -0.04 3.65 1.23 3m89A1 LYS 383 H -0.14 0.79 0.25 -0.55 8.42 8.77 3m89A1 LYS 383 HA -0.04 0.05 0.44 -0.75 4.32 4.02 3m89A1 LYS 383 HB2 -0.05 0.15 0.23 -0.04 1.87 2.15 3m89A1 LYS 383 HB3 -0.02 -0.13 0.19 -0.04 1.79 1.78 3m89A1 LYS 383 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 3m89A1 LYS 383 HG3 -0.04 0.14 0.04 -0.04 1.46 1.55 3m89A1 LYS 383 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 3m89A1 LYS 383 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3m89A1 LYS 383 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 3m89A1 LYS 383 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 3m89A1 ARG 384 H -0.13 0.39 -0.51 -0.55 8.46 7.65 3m89A1 ARG 384 HA -0.05 -0.04 0.35 -0.75 4.34 3.84 3m89A1 ARG 384 HB2 -0.11 0.05 -0.00 -0.04 1.90 1.80 3m89A1 ARG 384 HB3 -0.09 0.09 -0.03 -0.04 1.80 1.73 3m89A1 ARG 384 HG2 -0.06 0.02 -0.01 -0.04 1.67 1.59 3m89A1 ARG 384 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.47 3m89A1 ARG 384 HD2 -0.05 -0.13 0.10 -0.04 3.22 3.10 3m89A1 ARG 384 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 3m89A1 TYR 385 H 0.04 0.64 -0.29 -0.55 8.29 8.14 3m89A1 TYR 385 HA -0.06 -0.01 0.36 -0.75 4.56 4.11 3m89A1 TYR 385 HB2 -0.10 0.09 0.14 -0.04 3.06 3.15 3m89A1 TYR 385 HB3 -0.08 0.05 0.12 -0.04 2.98 3.03 3m89A1 TYR 385 HD2 -0.03 -0.01 -0.19 -0.04 7.15 6.88 3m89A1 TYR 385 HE2 -0.00 0.08 0.01 -0.04 6.85 6.90 3m89A1 ILE 386 H 0.11 0.32 -0.21 -0.55 8.25 7.93 3m89A1 ILE 386 HA 0.10 0.05 0.43 -0.75 4.18 4.00 3m89A1 ILE 386 HB 0.03 0.14 0.21 -0.04 1.89 2.22 3m89A1 ILE 386 HG12 0.09 0.00 0.03 -0.04 1.49 1.57 3m89A1 ILE 386 HG13 0.14 -0.05 0.06 -0.04 1.21 1.32 3m89A1 ILE 386 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 3m89A1 ILE 386 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 3m89A1 SER 387 H -0.01 0.42 0.04 -0.55 8.46 8.36 3m89A1 SER 387 HA -0.03 0.03 0.40 -0.75 4.49 4.14 3m89A1 SER 387 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.90 3m89A1 SER 387 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 3m89A1 LEU 388 H -0.07 0.69 -0.33 -0.55 8.37 8.12 3m89A1 LEU 388 HA -0.07 -0.05 0.47 -0.75 4.35 3.96 3m89A1 LEU 388 HB2 -0.14 0.31 0.16 -0.04 1.64 1.93 3m89A1 LEU 388 HB3 -0.14 -0.08 -0.07 -0.04 1.64 1.31 3m89A1 LEU 388 HG -0.06 0.01 0.02 -0.04 1.64 1.56 3m89A1 LEU 388 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3m89A1 LEU 388 HD23 -0.05 0.00 0.00 -0.04 0.89 0.81 3m89A1 ALA 389 H -0.15 0.56 -0.06 -0.55 8.40 8.20 3m89A1 ALA 389 HA -0.14 -0.02 0.44 -0.75 4.34 3.86 3m89A1 ALA 389 HB3 -0.14 0.05 0.14 -0.04 1.41 1.41 3m89A1 ARG 390 H -0.05 0.46 -0.27 -0.55 8.46 8.05 3m89A1 ARG 390 HA -0.03 0.06 0.51 -0.75 4.34 4.13 3m89A1 ARG 390 HB2 -0.03 0.10 0.17 -0.04 1.90 2.11 3m89A1 ARG 390 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.69 3m89A1 ARG 390 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 3m89A1 ARG 390 HG3 -0.01 0.10 0.00 -0.04 1.67 1.72 3m89A1 ARG 390 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3m89A1 ARG 390 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3m89A1 GLU 391 H -0.04 0.67 0.04 -0.55 8.60 8.71 3m89A1 GLU 391 HA -0.03 0.02 0.46 -0.75 4.29 3.99 3m89A1 GLU 391 HB2 -0.04 0.09 0.23 -0.04 2.09 2.33 3m89A1 GLU 391 HB3 -0.04 -0.12 0.02 -0.04 1.99 1.82 3m89A1 GLU 391 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.29 3m89A1 GLU 391 HG3 -0.03 0.06 0.09 -0.04 2.34 2.41 3m89A1 GLY 392 H -0.05 0.76 -0.16 -0.55 8.43 8.43 3m89A1 GLY 392 HA2 -0.03 -0.12 0.36 -0.51 4.01 3.71 3m89A1 GLY 392 HA3 -0.05 0.11 0.30 -0.51 4.01 3.87 3m89A1 LYS 393 H -0.03 0.44 -0.35 -0.55 8.42 7.92 3m89A1 LYS 393 HA -0.02 0.02 0.44 -0.75 4.32 4.00 3m89A1 LYS 393 HB2 -0.02 0.12 0.17 -0.04 1.87 2.10 3m89A1 LYS 393 HB3 -0.02 0.10 0.14 -0.04 1.79 1.97 3m89A1 LYS 393 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.36 3m89A1 LYS 393 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3m89A1 LYS 393 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3m89A1 LYS 393 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.57 3m89A1 LYS 393 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3m89A1 LYS 393 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 3m89A1 GLU 394 H -0.02 0.49 -0.10 -0.55 8.60 8.41 3m89A1 GLU 394 HA -0.01 0.04 0.46 -0.75 4.29 4.02 3m89A1 GLU 394 HB2 -0.02 0.09 0.23 -0.04 2.09 2.35 3m89A1 GLU 394 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.88 3m89A1 GLU 394 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.30 3m89A1 GLU 394 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 3m89A1 LEU 395 H -0.02 0.68 -0.01 -0.55 8.37 8.47 3m89A1 LEU 395 HA -0.01 0.04 0.44 -0.75 4.35 4.06 3m89A1 LEU 395 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 3m89A1 LEU 395 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.59 3m89A1 LEU 395 HG -0.02 0.40 0.03 -0.04 1.64 2.01 3m89A1 LEU 395 HD13 -0.02 -0.02 -0.24 -0.04 0.93 0.61 3m89A1 LEU 395 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.83 3m89A1 ALA 396 H -0.02 0.51 -0.17 -0.55 8.40 8.18 3m89A1 ALA 396 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 3m89A1 ALA 396 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 3m89A1 GLU 397 H -0.01 0.28 -0.56 -0.55 8.60 7.76 3m89A1 GLU 397 HA -0.01 0.05 0.63 -0.75 4.29 4.21 3m89A1 GLU 397 HB2 -0.01 0.23 0.19 -0.04 2.09 2.45 3m89A1 GLU 397 HB3 -0.01 0.03 0.17 -0.04 1.99 2.14 3m89A1 GLU 397 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.22 3m89A1 GLU 397 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 3m89A1 LYS 398 H -0.01 0.64 0.16 -0.55 8.42 8.66 3m89A1 LYS 398 HA -0.01 -0.02 0.40 -0.75 4.32 3.93 3m89A1 LYS 398 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 3m89A1 LYS 398 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 3m89A1 LYS 398 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 3m89A1 LYS 398 HG3 -0.01 0.09 0.09 -0.04 1.46 1.58 3m89A1 LYS 398 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3m89A1 LYS 398 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3m89A1 LYS 398 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3m89A1 LYS 398 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3m89A1 GLN 399 H -0.01 0.25 -0.57 -0.55 8.47 7.60 3m89A1 GLN 399 HA -0.01 -0.00 0.43 -0.75 4.36 4.03 3m89A1 GLN 399 HB2 -0.01 0.13 0.14 -0.04 2.15 2.37 3m89A1 GLN 399 HB3 -0.01 0.10 0.16 -0.04 2.02 2.24 3m89A1 GLN 399 HG2 -0.00 0.02 -0.12 -0.04 2.40 2.26 3m89A1 GLN 399 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.34 3m89A1 GLN 399 HE21 -0.00 -0.12 0.03 -0.04 6.97 6.84 3m89A1 GLN 399 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 3m89A1 GLU 400 H -0.01 0.38 -0.01 -0.55 8.60 8.42 3m89A1 GLU 400 HA -0.00 -0.05 0.44 -0.75 4.29 3.93 3m89A1 GLU 400 HB2 -0.01 0.06 0.23 -0.04 2.09 2.33 3m89A1 GLU 400 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.94 3m89A1 GLU 400 HG2 -0.00 -0.08 0.10 -0.04 2.34 2.32 3m89A1 GLU 400 HG3 -0.01 0.23 0.22 -0.04 2.34 2.74 3m89A1 GLN 401 H -0.01 0.56 -0.22 -0.55 8.47 8.26 3m89A1 GLN 401 HA -0.00 0.02 0.47 -0.75 4.36 4.10 3m89A1 GLN 401 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 3m89A1 GLN 401 HB3 -0.01 0.02 0.06 -0.04 2.02 2.06 3m89A1 GLN 401 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.35 3m89A1 GLN 401 HG3 -0.01 -0.10 0.12 -0.04 2.39 2.36 3m89A1 GLN 401 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3m89A1 GLN 401 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 3m89A1 LEU 402 H -0.00 0.06 0.10 -0.55 8.37 7.97 3m89A1 LEU 402 HA -0.00 -0.07 0.38 -0.75 4.35 3.91 3m89A1 LEU 402 HB2 -0.00 0.42 0.20 -0.04 1.64 2.22 3m89A1 LEU 402 HB3 -0.00 -0.11 0.06 -0.04 1.64 1.54 3m89A1 LEU 402 HG -0.01 -0.10 -0.23 -0.04 1.64 1.26 3m89A1 LEU 402 HD13 -0.01 0.05 -0.02 -0.04 0.93 0.92 3m89A1 LEU 402 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.85 3m89A1 ARG 403 H -0.00 0.92 -0.76 -0.55 8.46 8.07 3m89A1 ARG 403 HA -0.00 -0.14 0.33 -0.75 4.34 3.78 3m89A1 ARG 403 HB2 -0.00 0.17 0.14 -0.04 1.90 2.16 3m89A1 ARG 403 HB3 -0.00 0.22 0.08 -0.04 1.80 2.06 3m89A1 ARG 403 HG2 -0.00 0.00 -0.33 -0.04 1.67 1.30 3m89A1 ARG 403 HG3 -0.00 -0.16 0.03 -0.04 1.67 1.50 3m89A1 ARG 403 HD2 -0.00 0.04 0.02 -0.04 3.22 3.23 3m89A1 ARG 403 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.08 3m89A1 ALA 404 H -0.00 0.02 0.10 -0.55 8.40 7.98 3m89A1 ALA 404 HA -0.00 0.25 0.75 -0.75 4.34 4.58 3m89A1 ALA 404 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44