============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 8 1.000 -8.664 35.348 48.446 -99.200 -91.000 TYR 12 0.840 -5.060 39.998 45.722 -99.200 -91.000 TYR 22 0.840 3.097 29.391 41.020 -99.200 -91.000 PHE 32 1.000 12.087 26.296 45.519 -99.200 -91.000 PHE 41 1.000 26.017 22.644 59.619 -99.200 -91.000 PHE 50 1.000 18.857 30.974 70.782 -99.200 -91.000 HIS 59 0.900 20.406 34.099 79.526 -99.200 -91.000 PHE 60 1.000 13.912 35.031 76.261 -99.200 -91.000 TYR 66 0.840 25.088 54.847 83.915 -99.200 -91.000 TYR 68 0.840 27.770 50.499 84.100 -99.200 -91.000 TYR 80 0.840 23.773 37.744 66.281 -99.200 -91.000 PHE 84 1.000 27.548 35.294 62.026 -99.200 -91.000 HIS 94 0.900 22.169 50.730 72.126 -99.200 -91.000 PHE 95 1.000 26.365 48.593 65.484 -99.200 -91.000 HIS 100 0.900 25.597 53.450 63.833 -99.200 -91.000 PHE 107 1.000 34.795 56.998 60.437 -99.200 -91.000 TYR 123 0.840 24.089 49.100 49.363 -99.200 -91.000 HIS 127 0.900 30.483 55.098 46.565 -99.200 -91.000 PHE 143 1.000 37.974 62.312 62.045 -99.200 -91.000 TYR 147 0.840 38.094 53.258 48.376 -99.200 -91.000 HIS 177 0.900 34.288 46.950 51.693 -99.200 -91.000 TYR 184 0.840 20.326 49.837 44.567 -99.200 -91.000 TRP 186 1.040 23.503 42.124 34.607 -99.200 -91.000 TRP6 186 1.020 21.196 41.748 34.919 -99.200 -91.000 PHE 212 1.000 34.020 45.257 57.760 -99.200 -91.000 TYR 217 0.840 20.106 42.368 51.354 -99.200 -91.000 PHE 220 1.000 21.787 32.090 59.932 -99.200 -91.000 TYR 251 0.840 25.636 40.274 61.714 -99.200 -91.000 TYR 264 0.840 36.999 50.609 73.294 -99.200 -91.000 PHE 279 1.000 17.142 51.350 73.397 -99.200 -91.000 TYR 285 0.840 18.945 36.111 73.571 -99.200 -91.000 PHE 289 1.000 15.217 28.187 67.407 -99.200 -91.000 HIS 293 0.900 11.216 27.929 57.928 -99.200 -91.000 PHE 312 1.000 10.066 41.190 31.775 -99.200 -91.000 TYR 317 0.840 16.335 27.101 36.539 -99.200 -91.000 PHE 330 1.000 11.289 44.759 35.161 -99.200 -91.000 PHE 339 1.000 8.814 43.107 39.583 -99.200 -91.000 PHE 352 1.000 -2.900 52.505 52.609 -99.200 -91.000 TRP 358 1.040 12.374 57.371 49.051 -99.200 -91.000 TRP6 358 1.020 13.445 58.097 51.034 -99.200 -91.000 TYR 362 0.840 20.926 54.048 48.650 -99.200 -91.000 PHE 372 1.000 3.526 42.430 59.360 -99.200 -91.000 TYR 390 0.840 15.401 52.815 32.599 -99.200 -91.000 TYR 393 0.840 19.494 45.912 41.629 -99.200 -91.000 PHE 400 1.000 8.035 29.626 47.142 -99.200 -91.000 HIS 402 0.900 4.141 38.822 51.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i16B1 GLY 0 HA2 0.06 0.01 0.03 -0.51 4.01 3.60 3i16B1 GLY 0 HA3 0.04 -0.01 0.03 -0.51 4.01 3.57 3i16B1 LEU 2 HA 0.04 0.05 0.13 -0.75 4.35 3.82 3i16B1 LEU 2 HB2 0.05 -0.09 0.13 -0.04 1.64 1.69 3i16B1 LEU 2 HB3 0.05 -0.17 0.12 -0.04 1.64 1.59 3i16B1 LEU 2 HG 0.04 0.12 0.10 -0.04 1.64 1.86 3i16B1 LEU 2 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 3i16B1 LEU 2 HD23 0.04 0.02 0.13 -0.04 0.89 1.04 3i16B1 GLU 3 H 0.04 0.18 0.10 -0.55 8.60 8.38 3i16B1 GLU 3 HA 0.04 0.12 0.52 -0.75 4.29 4.21 3i16B1 GLU 3 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 3i16B1 GLU 3 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 3i16B1 GLU 3 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 3i16B1 GLU 3 HG3 0.03 -0.01 -0.13 -0.04 2.34 2.18 3i16B1 SER 4 H 0.05 0.11 -0.10 -0.55 8.46 7.98 3i16B1 SER 4 HA 0.05 0.09 0.45 -0.75 4.49 4.33 3i16B1 SER 4 HB2 0.07 0.06 0.01 -0.04 3.95 4.05 3i16B1 SER 4 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 3i16B1 THR 5 H 0.07 0.14 -0.38 -0.55 8.28 7.56 3i16B1 THR 5 HA 0.14 0.04 0.40 -0.75 4.39 4.22 3i16B1 THR 5 HB 0.04 0.31 0.15 -0.04 4.32 4.78 3i16B1 THR 5 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 3i16B1 LYS 6 H 0.06 0.45 -0.08 -0.55 8.42 8.29 3i16B1 LYS 6 HA 0.04 0.04 0.39 -0.75 4.32 4.04 3i16B1 LYS 6 HB2 0.05 0.08 0.16 -0.04 1.87 2.12 3i16B1 LYS 6 HB3 0.05 -0.04 0.00 -0.04 1.79 1.75 3i16B1 LYS 6 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 3i16B1 LYS 6 HG3 0.05 0.24 0.08 -0.04 1.46 1.79 3i16B1 LYS 6 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 3i16B1 LYS 6 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.63 3i16B1 LYS 6 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 3i16B1 LYS 6 HE3 0.05 0.03 -0.17 -0.04 2.99 2.86 3i16B1 GLN 7 H 0.08 0.53 -0.18 -0.55 8.47 8.34 3i16B1 GLN 7 HA 0.06 0.03 0.44 -0.75 4.36 4.14 3i16B1 GLN 7 HB2 0.05 0.07 0.14 -0.04 2.15 2.36 3i16B1 GLN 7 HB3 0.03 -0.03 0.05 -0.04 2.02 2.02 3i16B1 GLN 7 HG2 0.04 0.17 0.06 -0.04 2.40 2.63 3i16B1 GLN 7 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.31 3i16B1 GLN 7 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 3i16B1 GLN 7 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 3i16B1 PHE 8 H 0.23 0.46 -0.22 -0.55 8.34 8.25 3i16B1 PHE 8 HA 0.06 0.01 0.40 -0.75 4.62 4.33 3i16B1 PHE 8 HB2 0.04 0.14 0.17 -0.04 3.15 3.46 3i16B1 PHE 8 HB3 0.05 0.07 0.11 -0.04 3.06 3.25 3i16B1 PHE 8 HD2 0.12 -0.02 -0.02 -0.04 7.28 7.31 3i16B1 PHE 8 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.40 3i16B1 PHE 8 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 3i16B1 LEU 9 H 0.17 0.66 -0.05 -0.55 8.37 8.60 3i16B1 LEU 9 HA 0.13 0.04 0.44 -0.75 4.35 4.21 3i16B1 LEU 9 HB2 0.03 0.10 0.13 -0.04 1.64 1.87 3i16B1 LEU 9 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.53 3i16B1 LEU 9 HG -0.07 0.08 0.04 -0.04 1.64 1.65 3i16B1 LEU 9 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 3i16B1 LEU 9 HD23 -0.24 -0.01 -0.00 -0.04 0.89 0.60 3i16B1 LYS 10 H 0.12 0.42 -0.33 -0.55 8.42 8.07 3i16B1 LYS 10 HA 0.08 0.12 0.42 -0.75 4.32 4.18 3i16B1 LYS 10 HB2 0.06 0.10 0.10 -0.04 1.87 2.09 3i16B1 LYS 10 HB3 0.05 -0.09 0.11 -0.04 1.79 1.82 3i16B1 LYS 10 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 3i16B1 LYS 10 HG3 0.06 0.04 0.07 -0.04 1.46 1.59 3i16B1 LYS 10 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.58 3i16B1 LYS 10 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 3i16B1 LYS 10 HE2 0.03 -0.10 0.01 -0.04 2.99 2.89 3i16B1 LYS 10 HE3 0.04 0.06 0.05 -0.04 2.99 3.09 3i16B1 LYS 11 H 0.18 0.44 -0.39 -0.55 8.42 8.09 3i16B1 LYS 11 HA 0.03 0.00 0.48 -0.75 4.32 4.07 3i16B1 LYS 11 HB2 0.17 0.21 0.13 -0.04 1.87 2.34 3i16B1 LYS 11 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.79 3i16B1 TYR 12 H 0.29 0.50 -0.42 -0.55 8.29 8.11 3i16B1 TYR 12 HA 0.03 0.16 0.78 -0.75 4.56 4.77 3i16B1 TYR 12 HB2 0.01 0.15 0.13 -0.04 3.06 3.31 3i16B1 TYR 12 HB3 0.00 -0.01 0.14 -0.04 2.98 3.07 3i16B1 TYR 12 HD2 0.04 0.08 -0.01 -0.04 7.15 7.23 3i16B1 TYR 12 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 3i16B1 ASN 13 H 0.08 0.45 -0.30 -0.55 8.53 8.22 3i16B1 ASN 13 HA 0.05 0.00 0.27 -0.75 4.76 4.33 3i16B1 ASN 13 HB2 0.05 0.00 -0.06 -0.04 2.88 2.83 3i16B1 ASN 13 HB3 0.04 0.00 0.17 -0.04 2.79 2.96 3i16B1 ASN 13 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.89 3i16B1 ASN 13 HD22 0.02 0.03 -0.07 -0.04 7.74 7.68 3i16B1 ILE 14 H 0.10 0.27 -0.22 -0.55 8.25 7.84 3i16B1 ILE 14 HA 0.04 0.14 0.60 -0.75 4.18 4.21 3i16B1 ILE 14 HB 0.05 0.01 -0.13 -0.04 1.89 1.77 3i16B1 ILE 14 HG12 0.00 0.12 -0.26 -0.04 1.49 1.31 3i16B1 ILE 14 HG13 0.07 0.09 -0.23 -0.04 1.21 1.09 3i16B1 ILE 14 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 3i16B1 ILE 14 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 3i16B1 ASN 15 H 0.04 0.18 0.19 -0.55 8.53 8.40 3i16B1 ASN 15 HA 0.04 0.21 0.63 -0.75 4.76 4.88 3i16B1 ASN 15 HB2 0.03 -0.14 0.17 -0.04 2.88 2.90 3i16B1 ASN 15 HB3 0.04 0.19 0.04 -0.04 2.79 3.02 3i16B1 ASN 15 HD21 0.05 0.53 0.34 -0.04 7.03 7.92 3i16B1 ASN 15 HD22 0.04 0.18 0.21 -0.04 7.74 8.14 3i16B1 ASP 16 H 0.03 0.20 0.16 -0.55 8.40 8.24 3i16B1 ASP 16 HA 0.04 0.11 0.40 -0.75 4.63 4.43 3i16B1 ASP 16 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 3i16B1 ASP 16 HB3 0.03 0.04 0.02 -0.04 2.70 2.74 3i16B1 ARG 17 H 0.03 0.08 -0.14 -0.55 8.46 7.88 3i16B1 ARG 17 HA 0.03 0.09 0.44 -0.75 4.34 4.15 3i16B1 ARG 17 HB2 0.03 0.00 0.07 -0.04 1.90 1.96 3i16B1 ARG 17 HB3 0.04 -0.04 0.01 -0.04 1.80 1.76 3i16B1 ARG 17 HG2 0.04 0.07 -0.25 -0.04 1.67 1.49 3i16B1 ARG 17 HG3 0.03 0.01 -0.00 -0.04 1.67 1.67 3i16B1 ARG 17 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 3i16B1 ARG 17 HD3 0.03 -0.05 -0.08 -0.04 3.22 3.08 3i16B1 VAL 18 H 0.05 0.08 -0.27 -0.55 8.24 7.55 3i16B1 VAL 18 HA 0.08 0.12 0.45 -0.75 4.13 4.02 3i16B1 VAL 18 HB 0.05 -0.01 0.13 -0.04 2.12 2.24 3i16B1 VAL 18 HG13 0.06 0.05 -0.08 -0.04 0.97 0.96 3i16B1 VAL 18 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 3i16B1 LEU 19 H 0.06 0.45 -0.13 -0.55 8.37 8.20 3i16B1 LEU 19 HA 0.12 0.05 0.34 -0.75 4.35 4.11 3i16B1 LEU 19 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 3i16B1 LEU 19 HB3 0.09 -0.03 -0.03 -0.04 1.64 1.63 3i16B1 LEU 19 HG 0.04 0.12 -0.13 -0.04 1.64 1.63 3i16B1 LEU 19 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 3i16B1 LEU 19 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 3i16B1 LYS 20 H 0.06 0.58 -0.19 -0.55 8.42 8.31 3i16B1 LYS 20 HA 0.04 -0.01 0.48 -0.75 4.32 4.08 3i16B1 LYS 20 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 3i16B1 LYS 20 HB3 0.03 0.11 0.13 -0.04 1.79 2.03 3i16B1 LYS 20 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.39 3i16B1 LYS 20 HG3 0.01 0.02 -0.22 -0.04 1.46 1.22 3i16B1 LYS 20 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3i16B1 LYS 20 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 3i16B1 LEU 21 H 0.06 0.52 -0.15 -0.55 8.37 8.25 3i16B1 LEU 21 HA 0.02 0.01 0.48 -0.75 4.35 4.11 3i16B1 LEU 21 HB2 0.08 0.09 0.18 -0.04 1.64 1.95 3i16B1 LEU 21 HB3 0.06 0.01 0.00 -0.04 1.64 1.68 3i16B1 LEU 21 HG 0.03 0.01 0.04 -0.04 1.64 1.69 3i16B1 LEU 21 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 3i16B1 LEU 21 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 3i16B1 TYR 22 H 0.17 0.57 -0.22 -0.55 8.29 8.26 3i16B1 TYR 22 HA 0.02 0.03 0.42 -0.75 4.56 4.28 3i16B1 TYR 22 HB2 0.01 -0.00 0.05 -0.04 3.06 3.09 3i16B1 TYR 22 HB3 0.01 0.11 0.17 -0.04 2.98 3.24 3i16B1 TYR 22 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 3i16B1 TYR 22 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 3i16B1 GLU 23 H 0.03 0.47 -0.09 -0.55 8.60 8.47 3i16B1 GLU 23 HA -0.34 0.00 0.37 -0.75 4.29 3.56 3i16B1 GLU 23 HB2 -0.02 0.06 0.19 -0.04 2.09 2.29 3i16B1 GLU 23 HB3 -0.05 0.00 0.04 -0.04 1.99 1.94 3i16B1 GLU 23 HG2 0.05 0.00 0.02 -0.04 2.34 2.37 3i16B1 GLU 23 HG3 0.16 0.00 0.08 -0.04 2.34 2.53 3i16B1 THR 24 H -0.07 0.56 -0.18 -0.55 8.28 8.04 3i16B1 THR 24 HA -0.09 -0.03 0.39 -0.75 4.39 3.92 3i16B1 THR 24 HB -0.05 0.13 0.13 -0.04 4.32 4.48 3i16B1 THR 24 HG23 -0.06 -0.03 -0.07 -0.04 1.22 1.02 3i16B1 ALA 25 H -0.10 0.59 -0.16 -0.55 8.40 8.17 3i16B1 ALA 25 HA -0.16 -0.04 0.23 -0.75 4.34 3.61 3i16B1 ALA 25 HB3 -0.04 0.03 0.07 -0.04 1.41 1.42 3i16B1 ASN 27 HA -0.11 -0.13 0.36 -0.75 4.76 4.12 3i16B1 ASN 27 HB2 -0.10 0.16 0.15 -0.04 2.88 3.05 3i16B1 ASN 27 HB3 -0.08 -0.11 0.01 -0.04 2.79 2.58 3i16B1 ASN 27 HD21 -0.05 -0.08 -0.03 -0.04 7.03 6.83 3i16B1 ASN 27 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.59 3i16B1 ASP 28 H -0.16 0.68 -0.64 -0.55 8.40 7.73 3i16B1 ASP 28 HA -0.11 -0.04 0.40 -0.75 4.63 4.13 3i16B1 ASP 28 HB2 -0.31 0.14 0.12 -0.04 2.71 2.62 3i16B1 ASP 28 HB3 -0.44 -0.12 0.02 -0.04 2.70 2.12 3i16B1 ILE 29 H -0.22 0.55 0.19 -0.55 8.25 8.21 3i16B1 ILE 29 HA 0.03 0.12 0.80 -0.75 4.18 4.38 3i16B1 ILE 29 HB -0.08 -0.07 0.07 -0.04 1.89 1.77 3i16B1 ILE 29 HG12 -0.29 0.18 -0.08 -0.04 1.49 1.25 3i16B1 ILE 29 HG13 -0.94 -0.11 -0.28 -0.04 1.21 -0.16 3i16B1 ILE 29 HG23 -0.12 0.07 -0.02 -0.04 0.93 0.82 3i16B1 ILE 29 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 3i16B1 GLN 30 H -0.23 0.39 -0.22 -0.55 8.47 7.86 3i16B1 GLN 30 HA -0.57 0.03 0.25 -0.75 4.36 3.31 3i16B1 GLN 30 HB2 -0.13 0.12 0.12 -0.04 2.15 2.23 3i16B1 GLN 30 HB3 -0.11 -0.05 -0.02 -0.04 2.02 1.79 3i16B1 GLN 30 HG2 -0.16 0.15 0.05 -0.04 2.40 2.40 3i16B1 GLN 30 HG3 -0.09 -0.01 0.03 -0.04 2.39 2.28 3i16B1 GLN 30 HE21 -0.28 -0.02 -0.12 -0.04 6.97 6.51 3i16B1 GLN 30 HE22 -0.30 0.09 -0.18 -0.04 7.69 7.27 3i16B1 ASN 31 H -0.08 0.24 -0.17 -0.55 8.53 7.97 3i16B1 ASN 31 HA -0.02 0.03 0.43 -0.75 4.76 4.45 3i16B1 ASN 31 HB2 -0.01 0.08 0.07 -0.04 2.88 2.99 3i16B1 ASN 31 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 3i16B1 ASN 31 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 3i16B1 ASN 31 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 3i16B1 GLN 32 H -0.03 0.35 -0.27 -0.55 8.47 7.97 3i16B1 GLN 32 HA 0.04 -0.01 0.39 -0.75 4.36 4.03 3i16B1 GLN 32 HB2 0.12 0.18 0.12 -0.04 2.15 2.52 3i16B1 GLN 32 HB3 0.11 0.00 0.10 -0.04 2.02 2.20 3i16B1 GLN 32 HG2 0.08 -0.05 0.08 -0.04 2.40 2.46 3i16B1 GLN 32 HG3 0.13 0.15 0.01 -0.04 2.39 2.64 3i16B1 GLN 32 HE21 -0.10 -0.01 0.01 -0.04 6.97 6.83 3i16B1 GLN 32 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.66 3i16B1 PHE 33 H 0.07 0.44 -0.29 -0.55 8.34 8.01 3i16B1 PHE 33 HA -0.07 0.04 0.47 -0.75 4.62 4.32 3i16B1 PHE 33 HB2 -0.07 0.25 0.16 -0.04 3.15 3.44 3i16B1 PHE 33 HB3 -0.11 -0.06 0.03 -0.04 3.06 2.88 3i16B1 PHE 33 HD2 -0.14 -0.06 -0.11 -0.04 7.28 6.93 3i16B1 PHE 33 HE2 -0.31 0.00 -0.04 -0.04 7.38 6.99 3i16B1 PHE 33 HZ -0.13 0.07 -0.03 -0.04 7.32 7.19 3i16B1 LYS 34 H 0.08 0.38 -0.15 -0.55 8.42 8.17 3i16B1 LYS 34 HA 0.04 0.04 0.36 -0.75 4.32 4.01 3i16B1 LYS 34 HB2 0.02 0.12 0.16 -0.04 1.87 2.13 3i16B1 LYS 34 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 3i16B1 LYS 34 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 3i16B1 LYS 34 HG3 0.02 0.11 0.11 -0.04 1.46 1.67 3i16B1 ILE 35 H 0.03 0.32 -0.21 -0.55 8.25 7.85 3i16B1 ILE 35 HA 0.00 0.00 0.39 -0.75 4.18 3.82 3i16B1 ILE 35 HB 0.02 0.00 0.14 -0.04 1.89 2.01 3i16B1 ILE 35 HG12 -0.01 0.00 0.05 -0.04 1.49 1.49 3i16B1 ILE 35 HG13 -0.00 -0.06 0.06 -0.04 1.21 1.17 3i16B1 ILE 35 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 3i16B1 ILE 35 HD13 0.01 -0.04 0.09 -0.04 0.88 0.90 3i16B1 LEU 36 H 0.02 0.33 -0.25 -0.55 8.37 7.93 3i16B1 LEU 36 HA -0.02 0.05 0.43 -0.75 4.35 4.06 3i16B1 LEU 36 HB2 -0.08 0.15 0.15 -0.04 1.64 1.83 3i16B1 LEU 36 HB3 -0.08 0.02 0.04 -0.04 1.64 1.58 3i16B1 LEU 36 HG 0.03 0.20 0.14 -0.04 1.64 1.96 3i16B1 LEU 36 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 3i16B1 LEU 36 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3i16B1 ASP 37 H -0.01 0.45 -0.13 -0.55 8.40 8.17 3i16B1 ASP 37 HA -0.04 0.06 0.47 -0.75 4.63 4.36 3i16B1 ASP 37 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 3i16B1 ASP 37 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 3i16B1 ASP 38 H 0.00 0.40 -0.19 -0.55 8.40 8.06 3i16B1 ASP 38 HA 0.02 0.02 0.47 -0.75 4.63 4.38 3i16B1 ASP 38 HB2 -0.00 0.13 0.17 -0.04 2.71 2.97 3i16B1 ASP 38 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 3i16B1 ILE 39 H 0.00 0.41 -0.09 -0.55 8.25 8.02 3i16B1 ILE 39 HA 0.03 -0.03 0.47 -0.75 4.18 3.90 3i16B1 ILE 39 HB 0.00 0.17 0.22 -0.04 1.89 2.24 3i16B1 ILE 39 HG12 -0.03 -0.13 0.07 -0.04 1.49 1.36 3i16B1 ILE 39 HG13 -0.01 0.02 0.10 -0.04 1.21 1.27 3i16B1 ILE 39 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3i16B1 ILE 39 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 3i16B1 ARG 40 H -0.00 0.54 -0.09 -0.55 8.46 8.36 3i16B1 ARG 40 HA -0.02 0.08 0.32 -0.75 4.34 3.97 3i16B1 ARG 40 HB2 -0.06 0.12 0.11 -0.04 1.90 2.03 3i16B1 ARG 40 HB3 -0.04 0.01 0.17 -0.04 1.80 1.90 3i16B1 ARG 40 HG2 -0.05 -0.10 -0.24 -0.04 1.67 1.24 3i16B1 ARG 40 HG3 -0.09 0.15 -0.25 -0.04 1.67 1.45 3i16B1 ARG 40 HD2 -0.07 -0.07 0.00 -0.04 3.22 3.05 3i16B1 ARG 40 HD3 -0.17 0.08 0.02 -0.04 3.22 3.12 3i16B1 GLU 41 H 0.01 0.56 -0.19 -0.55 8.60 8.43 3i16B1 GLU 41 HA -0.03 -0.00 0.43 -0.75 4.29 3.93 3i16B1 GLU 41 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 3i16B1 GLU 41 HB3 0.04 0.15 0.18 -0.04 1.99 2.32 3i16B1 GLU 41 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.11 3i16B1 GLU 41 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 3i16B1 PHE 42 H 0.16 0.44 -0.11 -0.55 8.34 8.27 3i16B1 PHE 42 HA -0.03 -0.01 0.50 -0.75 4.62 4.32 3i16B1 PHE 42 HB2 -0.01 -0.01 0.17 -0.04 3.15 3.26 3i16B1 PHE 42 HB3 -0.01 0.16 0.19 -0.04 3.06 3.36 3i16B1 PHE 42 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.19 3i16B1 PHE 42 HE2 -0.00 0.07 0.03 -0.04 7.38 7.43 3i16B1 PHE 42 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 3i16B1 ASN 43 H 0.14 0.62 -0.10 -0.55 8.53 8.63 3i16B1 ASN 43 HA 0.03 0.01 0.45 -0.75 4.76 4.50 3i16B1 ASN 43 HB2 -0.00 0.11 0.11 -0.04 2.88 3.06 3i16B1 ASN 43 HB3 -0.08 -0.08 0.04 -0.04 2.79 2.62 3i16B1 ASN 43 HD21 0.17 0.40 -0.46 -0.04 7.03 7.10 3i16B1 ASN 43 HD22 0.16 0.08 -0.13 -0.04 7.74 7.82 3i16B1 GLN 44 H -0.13 0.59 -0.17 -0.55 8.47 8.21 3i16B1 GLN 44 HA -0.34 0.05 0.48 -0.75 4.36 3.80 3i16B1 GLN 44 HB2 -0.18 0.06 0.12 -0.04 2.15 2.10 3i16B1 GLN 44 HB3 -0.15 0.09 0.17 -0.04 2.02 2.09 3i16B1 GLN 44 HG2 -0.19 -0.04 0.00 -0.04 2.40 2.13 3i16B1 GLN 44 HG3 -0.27 -0.07 -0.10 -0.04 2.39 1.90 3i16B1 GLN 44 HE21 -1.35 0.40 0.18 -0.04 6.97 6.16 3i16B1 GLN 44 HE22 -0.85 -0.16 0.15 -0.04 7.69 6.79 3i16B1 LEU 45 H -0.19 0.50 -0.12 -0.55 8.37 8.01 3i16B1 LEU 45 HA -0.12 -0.03 0.50 -0.75 4.35 3.95 3i16B1 LEU 45 HB2 -0.13 0.00 0.16 -0.04 1.64 1.62 3i16B1 LEU 45 HB3 -0.31 0.18 0.23 -0.04 1.64 1.70 3i16B1 LEU 45 HG -0.19 0.00 -0.12 -0.04 1.64 1.29 3i16B1 LEU 45 HD13 -0.07 -0.03 0.06 -0.04 0.93 0.85 3i16B1 LEU 45 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 3i16B1 LYS 46 H -0.36 0.64 -0.06 -0.55 8.42 8.09 3i16B1 LYS 46 HA -0.20 -0.02 0.42 -0.75 4.32 3.76 3i16B1 LYS 46 HB2 -0.41 0.02 0.13 -0.04 1.87 1.57 3i16B1 LYS 46 HB3 -0.13 0.11 0.21 -0.04 1.79 1.94 3i16B1 LYS 46 HG2 -0.04 -0.05 -0.13 -0.04 1.46 1.20 3i16B1 LYS 46 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.38 3i16B1 LYS 46 HD2 0.03 0.20 0.10 -0.04 1.69 1.97 3i16B1 LYS 46 HD3 0.20 -0.03 0.06 -0.04 1.68 1.87 3i16B1 LYS 46 HE2 0.17 -0.04 0.04 -0.04 2.99 3.13 3i16B1 LYS 46 HE3 0.07 -0.08 -0.02 -0.04 2.99 2.93 3i16B1 VAL 47 H -0.15 0.54 -0.16 -0.55 8.24 7.92 3i16B1 VAL 47 HA 0.04 0.01 0.46 -0.75 4.13 3.88 3i16B1 VAL 47 HB -0.23 0.13 0.19 -0.04 2.12 2.17 3i16B1 VAL 47 HG13 0.18 -0.00 -0.17 -0.04 0.97 0.94 3i16B1 VAL 47 HG23 -0.21 0.04 0.05 -0.04 0.95 0.79 3i16B1 LEU 48 H -0.06 0.61 -0.05 -0.55 8.37 8.32 3i16B1 LEU 48 HA 0.23 -0.02 0.39 -0.75 4.35 4.20 3i16B1 LEU 48 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 3i16B1 LEU 48 HB3 -0.00 0.09 0.21 -0.04 1.64 1.89 3i16B1 LEU 48 HG 0.05 -0.04 -0.20 -0.04 1.64 1.41 3i16B1 LEU 48 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 3i16B1 LEU 48 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3i16B1 ASN 49 H -0.00 0.71 -0.13 -0.55 8.53 8.56 3i16B1 ASN 49 HA 0.03 -0.05 0.40 -0.75 4.76 4.39 3i16B1 ASN 49 HB2 -0.04 0.05 0.13 -0.04 2.88 2.98 3i16B1 ASN 49 HB3 -0.03 0.17 0.13 -0.04 2.79 3.03 3i16B1 ASN 49 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 3i16B1 ASN 49 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 3i16B1 ALA 50 H 0.07 0.51 -0.20 -0.55 8.40 8.23 3i16B1 ALA 50 HA 0.04 -0.02 0.41 -0.75 4.34 4.02 3i16B1 ALA 50 HB3 0.04 0.05 0.11 -0.04 1.41 1.58 3i16B1 PHE 51 H 0.39 0.55 -0.13 -0.55 8.34 8.60 3i16B1 PHE 51 HA 0.04 -0.02 0.43 -0.75 4.62 4.32 3i16B1 PHE 51 HB2 0.06 0.22 0.21 -0.04 3.15 3.60 3i16B1 PHE 51 HB3 -0.01 -0.07 -0.04 -0.04 3.06 2.89 3i16B1 PHE 51 HD2 0.05 0.15 -0.00 -0.04 7.28 7.43 3i16B1 PHE 51 HE2 0.15 -0.03 -0.09 -0.04 7.38 7.37 3i16B1 PHE 51 HZ 0.31 0.17 -0.05 -0.04 7.32 7.71 3i16B1 GLN 52 H 0.15 0.51 -0.16 -0.55 8.47 8.43 3i16B1 GLN 52 HA 0.06 -0.01 0.38 -0.75 4.36 4.03 3i16B1 GLN 52 HB2 0.05 0.11 0.17 -0.04 2.15 2.44 3i16B1 GLN 52 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 3i16B1 GLN 52 HG2 0.04 -0.06 0.01 -0.04 2.40 2.34 3i16B1 GLN 52 HG3 0.09 0.21 0.08 -0.04 2.39 2.73 3i16B1 GLN 52 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 3i16B1 GLN 52 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 3i16B1 GLU 53 H 0.04 0.65 -0.01 -0.55 8.60 8.74 3i16B1 GLU 53 HA 0.02 0.00 0.47 -0.75 4.29 4.02 3i16B1 GLU 53 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 3i16B1 GLU 53 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 3i16B1 GLU 53 HG2 0.02 0.14 0.08 -0.04 2.34 2.54 3i16B1 GLU 53 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 3i16B1 GLU 54 H 0.00 0.40 -0.35 -0.55 8.60 8.11 3i16B1 GLU 54 HA -0.01 0.09 0.62 -0.75 4.29 4.23 3i16B1 GLU 54 HB2 -0.09 0.12 0.09 -0.04 2.09 2.17 3i16B1 GLU 54 HB3 -0.09 -0.11 0.11 -0.04 1.99 1.86 3i16B1 GLU 54 HG2 -0.01 0.09 -0.07 -0.04 2.34 2.31 3i16B1 GLU 54 HG3 -0.03 -0.07 -0.15 -0.04 2.34 2.05 3i16B1 ARG 55 H -0.00 0.37 -0.55 -0.55 8.46 7.73 3i16B1 ARG 55 HA 0.00 0.04 0.30 -0.75 4.34 3.93 3i16B1 ARG 55 HB2 0.02 0.07 -0.22 -0.04 1.90 1.73 3i16B1 ARG 55 HB3 0.02 -0.11 0.12 -0.04 1.80 1.78 3i16B1 ARG 55 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3i16B1 ARG 55 HG3 0.01 0.19 -0.15 -0.04 1.67 1.68 3i16B1 ARG 55 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3i16B1 ARG 55 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 3i16B1 ILE 56 H -0.06 0.39 -0.10 -0.55 8.25 7.93 3i16B1 ILE 56 HA -0.55 -0.01 0.39 -0.75 4.18 3.25 3i16B1 ILE 56 HB 0.07 -0.02 0.05 -0.04 1.89 1.95 3i16B1 ILE 56 HG12 -0.19 0.21 0.04 -0.04 1.49 1.50 3i16B1 ILE 56 HG13 -0.43 -0.04 0.01 -0.04 1.21 0.71 3i16B1 ILE 56 HG23 -0.38 -0.03 -0.11 -0.04 0.93 0.38 3i16B1 ILE 56 HD13 -0.51 0.02 -0.08 -0.04 0.88 0.27 3i16B1 SER 57 H 0.32 0.10 0.24 -0.55 8.46 8.57 3i16B1 SER 57 HA -0.09 0.23 0.73 -0.75 4.49 4.60 3i16B1 SER 57 HB2 -0.07 -0.09 0.17 -0.04 3.95 3.92 3i16B1 SER 57 HB3 -0.01 0.24 -0.05 -0.04 3.93 4.07 3i16B1 GLU 58 H -0.14 0.22 0.15 -0.55 8.60 8.28 3i16B1 GLU 58 HA -0.61 0.13 0.43 -0.75 4.29 3.49 3i16B1 GLU 58 HB2 -0.05 -0.00 0.12 -0.04 2.09 2.11 3i16B1 GLU 58 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 3i16B1 GLU 58 HG2 0.15 0.05 0.03 -0.04 2.34 2.53 3i16B1 GLU 58 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 3i16B1 ALA 59 H -0.19 0.08 -0.27 -0.55 8.40 7.47 3i16B1 ALA 59 HA -0.13 0.10 0.33 -0.75 4.34 3.89 3i16B1 ALA 59 HB3 -0.21 0.02 0.03 -0.04 1.41 1.20 3i16B1 HIS 60 H -0.35 0.44 -0.44 -0.55 8.41 7.52 3i16B1 HIS 60 HA -0.07 0.00 0.61 -0.75 4.63 4.41 3i16B1 HIS 60 HB2 -0.60 0.20 0.08 -0.04 3.26 2.90 3i16B1 HIS 60 HB3 -0.15 -0.01 0.12 -0.04 3.20 3.12 3i16B1 HIS 60 HD2 0.02 0.04 -0.23 -0.04 6.97 6.75 3i16B1 HIS 60 HE1 -0.08 0.32 0.05 -0.04 7.75 7.99 3i16B1 PHE 61 H -0.23 0.53 -0.34 -0.55 8.34 7.75 3i16B1 PHE 61 HA 0.12 0.06 0.64 -0.75 4.62 4.68 3i16B1 PHE 61 HB2 0.02 0.09 0.23 -0.04 3.15 3.45 3i16B1 PHE 61 HB3 0.05 -0.05 0.12 -0.04 3.06 3.15 3i16B1 PHE 61 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 3i16B1 PHE 61 HE2 -0.22 0.01 -0.09 -0.04 7.38 7.04 3i16B1 PHE 61 HZ -0.08 0.02 -0.13 -0.04 7.32 7.09 3i16B1 THR 62 H 0.20 0.37 -0.27 -0.55 8.28 8.03 3i16B1 THR 62 HA 0.07 0.14 0.28 -0.75 4.39 4.12 3i16B1 THR 62 HB 0.05 -0.08 0.04 -0.04 4.32 4.29 3i16B1 THR 62 HG23 0.03 -0.01 0.07 -0.04 1.22 1.28 3i16B1 ASN 63 H 0.04 0.20 0.00 -0.55 8.53 8.23 3i16B1 ASN 63 HA 0.05 0.06 0.77 -0.75 4.76 4.89 3i16B1 ASN 63 HB2 0.05 0.12 -0.03 -0.04 2.88 2.98 3i16B1 ASN 63 HB3 0.03 -0.00 0.18 -0.04 2.79 2.96 3i16B1 ASN 63 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 3i16B1 ASN 63 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 3i16B1 SER 64 H 0.01 0.05 -0.09 -0.55 8.46 7.89 3i16B1 SER 64 HA -0.00 0.14 0.59 -0.75 4.49 4.46 3i16B1 SER 64 HB2 -0.02 0.08 0.14 -0.04 3.95 4.10 3i16B1 SER 64 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 3i16B1 SER 65 H -0.03 0.21 0.24 -0.55 8.46 8.34 3i16B1 SER 65 HA -0.07 0.17 0.75 -0.75 4.49 4.59 3i16B1 SER 65 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 3i16B1 SER 65 HB3 -0.02 0.12 -0.07 -0.04 3.93 3.91 3i16B1 GLY 66 H -0.07 0.18 0.15 -0.55 8.43 8.14 3i16B1 GLY 66 HA2 -0.14 0.12 0.37 -0.51 4.01 3.85 3i16B1 GLY 66 HA3 -0.20 0.02 0.47 -0.51 4.01 3.79 3i16B1 TYR 67 H -0.33 0.15 0.24 -0.55 8.29 7.79 3i16B1 TYR 67 HA -0.21 0.11 0.32 -0.75 4.56 4.02 3i16B1 TYR 67 HB2 -0.39 -0.08 0.11 -0.04 3.06 2.66 3i16B1 TYR 67 HB3 -0.93 0.07 0.10 -0.04 2.98 2.18 3i16B1 TYR 67 HD2 -0.01 0.00 0.04 -0.04 7.15 7.13 3i16B1 TYR 67 HE2 0.04 0.03 0.02 -0.04 6.85 6.90 3i16B1 GLY 68 H -0.04 0.39 -0.23 -0.55 8.43 8.01 3i16B1 GLY 68 HA2 -0.02 -0.03 0.24 -0.51 4.01 3.68 3i16B1 GLY 68 HA3 -0.06 0.08 0.11 -0.51 4.01 3.63 3i16B1 TYR 69 H 0.05 -0.06 -0.27 -0.55 8.29 7.46 3i16B1 TYR 69 HA 0.01 0.00 0.49 -0.75 4.56 4.31 3i16B1 TYR 69 HB2 0.07 -0.08 0.08 -0.04 3.06 3.09 3i16B1 TYR 69 HB3 0.02 0.00 -0.04 -0.04 2.98 2.92 3i16B1 TYR 69 HD2 0.09 -0.03 0.05 -0.04 7.15 7.22 3i16B1 TYR 69 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.64 3i16B1 GLY 70 H 0.14 0.24 0.21 -0.55 8.43 8.47 3i16B1 GLY 70 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 3i16B1 GLY 70 HA3 0.06 0.07 0.40 -0.51 4.01 4.03 3i16B1 ASP 71 H 0.05 0.33 -0.13 -0.55 8.40 8.10 3i16B1 ASP 71 HA 0.03 0.05 0.59 -0.75 4.63 4.55 3i16B1 ASP 71 HB2 0.02 0.08 0.06 -0.04 2.71 2.83 3i16B1 ASP 71 HB3 0.02 0.14 0.22 -0.04 2.70 3.04 3i16B1 ILE 72 H 0.03 0.26 0.25 -0.55 8.25 8.24 3i16B1 ILE 72 HA 0.07 0.11 0.40 -0.75 4.18 4.01 3i16B1 ILE 72 HB 0.05 0.05 0.06 -0.04 1.89 2.01 3i16B1 ILE 72 HG12 -0.06 -0.05 0.14 -0.04 1.49 1.48 3i16B1 ILE 72 HG13 -0.09 0.00 -0.14 -0.04 1.21 0.94 3i16B1 ILE 72 HG23 -0.01 0.05 0.04 -0.04 0.93 0.97 3i16B1 ILE 72 HD13 -0.35 0.04 -0.10 -0.04 0.88 0.44 3i16B1 GLY 73 H 0.10 0.04 0.01 -0.55 8.43 8.03 3i16B1 GLY 73 HA2 0.37 0.14 0.56 -0.51 4.01 4.58 3i16B1 GLY 73 HA3 0.24 0.05 0.43 -0.51 4.01 4.22 3i16B1 ARG 74 H 0.09 0.02 -0.19 -0.55 8.46 7.82 3i16B1 ARG 74 HA 0.01 0.11 0.51 -0.75 4.34 4.21 3i16B1 ARG 74 HB2 0.02 -0.09 0.12 -0.04 1.90 1.91 3i16B1 ARG 74 HB3 0.02 0.07 0.14 -0.04 1.80 2.00 3i16B1 ARG 74 HG2 -0.02 -0.02 -0.19 -0.04 1.67 1.40 3i16B1 ARG 74 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 3i16B1 ARG 74 HD2 -0.06 0.05 -0.02 -0.04 3.22 3.16 3i16B1 ARG 74 HD3 -0.02 0.08 0.04 -0.04 3.22 3.28 3i16B1 ASP 75 H 0.06 0.44 -0.04 -0.55 8.40 8.31 3i16B1 ASP 75 HA 0.02 0.06 0.52 -0.75 4.63 4.47 3i16B1 ASP 75 HB2 0.06 0.01 0.13 -0.04 2.71 2.87 3i16B1 ASP 75 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 3i16B1 SER 76 H 0.13 0.72 -0.07 -0.55 8.46 8.70 3i16B1 SER 76 HA 0.04 0.05 0.57 -0.75 4.49 4.39 3i16B1 SER 76 HB2 0.18 0.07 0.16 -0.04 3.95 4.31 3i16B1 SER 76 HB3 -0.12 0.00 0.08 -0.04 3.93 3.85 3i16B1 LEU 77 H 0.03 0.36 -0.29 -0.55 8.37 7.92 3i16B1 LEU 77 HA -0.17 0.04 0.47 -0.75 4.35 3.94 3i16B1 LEU 77 HB2 -0.70 0.11 0.18 -0.04 1.64 1.18 3i16B1 LEU 77 HB3 -0.19 0.10 0.20 -0.04 1.64 1.71 3i16B1 LEU 77 HG -0.25 -0.09 -0.14 -0.04 1.64 1.12 3i16B1 LEU 77 HD13 -0.48 -0.01 0.07 -0.04 0.93 0.47 3i16B1 LEU 77 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 3i16B1 ASP 78 H -0.03 0.46 -0.11 -0.55 8.40 8.17 3i16B1 ASP 78 HA -0.03 -0.05 0.41 -0.75 4.63 4.21 3i16B1 ASP 78 HB2 0.00 0.17 0.21 -0.04 2.71 3.04 3i16B1 ASP 78 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 3i16B1 ALA 79 H 0.02 0.37 -0.27 -0.55 8.40 7.98 3i16B1 ALA 79 HA 0.05 0.02 0.38 -0.75 4.34 4.03 3i16B1 ALA 79 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 3i16B1 VAL 80 H 0.02 0.55 -0.11 -0.55 8.24 8.15 3i16B1 VAL 80 HA -0.01 0.08 0.46 -0.75 4.13 3.91 3i16B1 VAL 80 HB -0.04 0.06 0.15 -0.04 2.12 2.25 3i16B1 VAL 80 HG13 -0.24 -0.03 -0.20 -0.04 0.97 0.46 3i16B1 VAL 80 HG23 -0.18 0.09 -0.01 -0.04 0.95 0.80 3i16B1 TYR 81 H 0.25 0.58 -0.20 -0.55 8.29 8.38 3i16B1 TYR 81 HA 0.08 0.01 0.36 -0.75 4.56 4.25 3i16B1 TYR 81 HB2 0.05 0.15 0.14 -0.04 3.06 3.37 3i16B1 TYR 81 HB3 0.17 -0.06 -0.12 -0.04 2.98 2.92 3i16B1 TYR 81 HD2 0.02 0.06 -0.07 -0.04 7.15 7.12 3i16B1 TYR 81 HE2 -0.33 -0.04 -0.12 -0.04 6.85 6.33 3i16B1 ALA 82 H 0.18 0.57 -0.25 -0.55 8.40 8.35 3i16B1 ALA 82 HA 0.20 -0.08 0.25 -0.75 4.34 3.96 3i16B1 ALA 82 HB3 0.09 0.05 -0.18 -0.04 1.41 1.33 3i16B1 ARG 83 H 0.07 0.51 -0.21 -0.55 8.46 8.27 3i16B1 ARG 83 HA 0.05 0.04 0.49 -0.75 4.34 4.17 3i16B1 ARG 83 HB2 0.03 0.12 0.20 -0.04 1.90 2.20 3i16B1 ARG 83 HB3 0.02 -0.05 0.01 -0.04 1.80 1.75 3i16B1 ARG 83 HG2 0.03 -0.05 0.03 -0.04 1.67 1.63 3i16B1 ARG 83 HG3 0.04 0.10 0.06 -0.04 1.67 1.82 3i16B1 ARG 83 HD2 0.01 0.08 0.03 -0.04 3.22 3.30 3i16B1 ARG 83 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 3i16B1 VAL 84 H 0.01 0.50 -0.13 -0.55 8.24 8.06 3i16B1 VAL 84 HA -0.07 0.06 0.36 -0.75 4.13 3.72 3i16B1 VAL 84 HB -0.28 0.06 0.14 -0.04 2.12 2.00 3i16B1 VAL 84 HG13 -0.47 -0.03 -0.19 -0.04 0.97 0.24 3i16B1 VAL 84 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 3i16B1 PHE 85 H 0.12 0.55 -0.18 -0.55 8.34 8.28 3i16B1 PHE 85 HA -0.00 0.05 0.54 -0.75 4.62 4.45 3i16B1 PHE 85 HB2 0.05 0.11 -0.03 -0.04 3.15 3.24 3i16B1 PHE 85 HB3 0.04 -0.11 -0.02 -0.04 3.06 2.92 3i16B1 PHE 85 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.26 3i16B1 PHE 85 HE2 -0.33 -0.04 -0.10 -0.04 7.38 6.87 3i16B1 PHE 85 HZ -0.46 -0.09 -0.12 -0.04 7.32 6.60 3i16B1 ASN 86 H 0.09 0.30 -0.58 -0.55 8.53 7.79 3i16B1 ASN 86 HA 0.07 0.06 0.32 -0.75 4.76 4.46 3i16B1 ASN 86 HB2 0.08 0.05 -0.08 -0.04 2.88 2.88 3i16B1 ASN 86 HB3 0.06 -0.07 0.15 -0.04 2.79 2.89 3i16B1 ASN 86 HD21 0.07 0.00 -0.03 -0.04 7.03 7.03 3i16B1 ASN 86 HD22 0.06 -0.10 -0.15 -0.04 7.74 7.51 3i16B1 THR 87 H 0.12 0.56 -0.03 -0.55 8.28 8.38 3i16B1 THR 87 HA 0.07 0.21 0.84 -0.75 4.39 4.75 3i16B1 THR 87 HB 0.06 -0.09 0.14 -0.04 4.32 4.39 3i16B1 THR 87 HG23 0.09 0.02 -0.35 -0.04 1.22 0.94 3i16B1 GLU 88 H 0.04 0.10 0.06 -0.55 8.60 8.25 3i16B1 GLU 88 HA 0.04 0.12 0.52 -0.75 4.29 4.21 3i16B1 GLU 88 HB2 0.03 -0.07 0.27 -0.04 2.09 2.27 3i16B1 GLU 88 HB3 0.02 -0.03 0.08 -0.04 1.99 2.03 3i16B1 GLU 88 HG2 0.02 0.07 0.07 -0.04 2.34 2.47 3i16B1 GLU 88 HG3 0.03 0.07 0.09 -0.04 2.34 2.48 3i16B1 SER 89 H 0.04 0.52 0.13 -0.55 8.46 8.60 3i16B1 SER 89 HA 0.04 0.22 0.80 -0.75 4.49 4.80 3i16B1 SER 89 HB2 0.01 0.01 -0.25 -0.04 3.95 3.68 3i16B1 SER 89 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 3i16B1 ALA 90 H 0.03 0.33 0.19 -0.55 8.40 8.40 3i16B1 ALA 90 HA 0.05 0.12 0.66 -0.75 4.34 4.42 3i16B1 ALA 90 HB3 0.13 0.07 0.02 -0.04 1.41 1.59 3i16B1 LEU 91 H 0.03 0.61 0.25 -0.55 8.37 8.71 3i16B1 LEU 91 HA -0.01 0.15 0.79 -0.75 4.35 4.53 3i16B1 LEU 91 HB2 -0.00 0.04 -0.13 -0.04 1.64 1.50 3i16B1 LEU 91 HB3 0.05 -0.07 0.11 -0.04 1.64 1.69 3i16B1 LEU 91 HG 0.15 -0.04 -0.25 -0.04 1.64 1.46 3i16B1 LEU 91 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.80 3i16B1 LEU 91 HD23 0.04 0.02 -0.14 -0.04 0.89 0.77 3i16B1 VAL 92 H -0.06 0.29 0.07 -0.55 8.24 8.00 3i16B1 VAL 92 HA -0.03 0.24 1.00 -0.75 4.13 4.59 3i16B1 VAL 92 HB -0.26 0.01 0.05 -0.04 2.12 1.88 3i16B1 VAL 92 HG13 -0.37 0.01 -0.14 -0.04 0.97 0.42 3i16B1 VAL 92 HG23 -0.76 -0.01 -0.18 -0.04 0.95 -0.04 3i16B1 ARG 93 H 0.19 0.56 0.29 -0.55 8.46 8.95 3i16B1 ARG 93 HA 0.09 0.27 0.90 -0.75 4.34 4.84 3i16B1 ARG 93 HB2 -0.15 -0.04 -0.03 -0.04 1.90 1.64 3i16B1 ARG 93 HB3 0.02 -0.12 -0.03 -0.04 1.80 1.62 3i16B1 ARG 93 HG2 -0.03 -0.12 -0.64 -0.04 1.67 0.85 3i16B1 ARG 93 HG3 -0.23 0.04 -0.17 -0.04 1.67 1.26 3i16B1 ARG 93 HD2 -0.15 -0.02 -0.01 -0.04 3.22 3.00 3i16B1 ARG 93 HD3 -0.02 0.15 0.12 -0.04 3.22 3.43 3i16B1 PRO 94 HA 0.11 0.12 0.39 -0.51 4.44 4.54 3i16B1 PRO 94 HB2 0.11 0.06 -0.10 -0.04 2.28 2.30 3i16B1 PRO 94 HB3 0.13 0.06 -0.01 -0.04 2.02 2.17 3i16B1 PRO 94 HG2 0.11 0.09 0.00 -0.04 2.03 2.18 3i16B1 PRO 94 HG3 0.20 0.02 0.02 -0.04 2.03 2.22 3i16B1 PRO 94 HD2 0.28 0.16 0.21 -0.04 3.68 4.28 3i16B1 PRO 94 HD3 0.12 0.16 0.08 -0.04 3.65 3.97 3i16B1 HIS 95 H 0.32 0.06 -0.35 -0.55 8.41 7.89 3i16B1 HIS 95 HA 0.06 0.10 0.21 -0.75 4.63 4.25 3i16B1 HIS 95 HB2 -0.25 -0.01 -0.10 -0.04 3.26 2.86 3i16B1 HIS 95 HB3 -0.07 0.07 -0.01 -0.04 3.20 3.15 3i16B1 HIS 95 HD2 0.09 0.02 -0.03 -0.04 6.97 6.99 3i16B1 HIS 95 HE1 -0.13 0.16 -0.15 -0.04 7.75 7.59 3i16B1 PHE 96 H 0.06 0.14 -0.39 -0.55 8.34 7.59 3i16B1 PHE 96 HA -0.16 0.11 0.51 -0.75 4.62 4.33 3i16B1 PHE 96 HB2 -0.03 -0.09 -0.06 -0.04 3.15 2.93 3i16B1 PHE 96 HB3 -0.08 -0.04 -0.10 -0.04 3.06 2.80 3i16B1 PHE 96 HD2 -0.50 -0.02 -0.09 -0.04 7.28 6.63 3i16B1 PHE 96 HE2 -0.18 0.09 -0.19 -0.04 7.38 7.05 3i16B1 PHE 96 HZ -0.14 0.04 -0.17 -0.04 7.32 7.01 3i16B1 VAL 97 H 0.74 0.12 0.15 -0.55 8.24 8.70 3i16B1 VAL 97 HA 0.14 0.21 0.34 -0.75 4.13 4.06 3i16B1 VAL 97 HB 0.08 0.02 0.08 -0.04 2.12 2.26 3i16B1 VAL 97 HG13 0.10 0.05 0.01 -0.04 0.97 1.09 3i16B1 VAL 97 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 3i16B1 ASN 98 H 0.23 0.17 -0.10 -0.55 8.53 8.29 3i16B1 ASN 98 HA 0.08 0.18 0.33 -0.75 4.76 4.59 3i16B1 ASN 98 HB2 0.07 -0.13 0.16 -0.04 2.88 2.94 3i16B1 ASN 98 HB3 0.09 0.37 0.06 -0.04 2.79 3.27 3i16B1 ASN 98 HD21 0.07 0.05 -0.10 -0.04 7.03 7.00 3i16B1 ASN 98 HD22 0.09 0.17 -0.09 -0.04 7.74 7.87 3i16B1 GLY 99 H -0.00 0.24 0.10 -0.55 8.43 8.23 3i16B1 GLY 99 HA2 -0.12 0.14 0.34 -0.51 4.01 3.86 3i16B1 GLY 99 HA3 -0.10 0.04 0.26 -0.51 4.01 3.69 3i16B1 THR 100 H 0.01 0.16 -0.14 -0.55 8.28 7.76 3i16B1 THR 100 HA 0.01 0.05 0.36 -0.75 4.39 4.06 3i16B1 THR 100 HB 0.06 0.05 -0.05 -0.04 4.32 4.33 3i16B1 THR 100 HG23 0.04 0.04 -0.18 -0.04 1.22 1.08 3i16B1 HIS 101 H 0.16 0.05 -0.47 -0.55 8.41 7.61 3i16B1 HIS 101 HA 0.08 0.15 0.36 -0.75 4.63 4.47 3i16B1 HIS 101 HB2 0.10 -0.00 0.06 -0.04 3.26 3.39 3i16B1 HIS 101 HB3 0.18 0.02 0.11 -0.04 3.20 3.47 3i16B1 HIS 101 HD2 0.15 -0.04 0.01 -0.04 6.97 7.05 3i16B1 HIS 101 HE1 0.01 0.20 0.03 -0.04 7.75 7.94 3i16B1 ALA 102 H -0.12 0.23 -0.19 -0.55 8.40 7.77 3i16B1 ALA 102 HA -0.80 0.09 0.27 -0.75 4.34 3.15 3i16B1 ALA 102 HB3 -0.70 0.01 0.08 -0.04 1.41 0.76 3i16B1 LEU 103 H -0.06 0.45 -0.18 -0.55 8.37 8.02 3i16B1 LEU 103 HA 0.21 0.03 0.37 -0.75 4.35 4.21 3i16B1 LEU 103 HB2 0.03 0.05 0.09 -0.04 1.64 1.78 3i16B1 LEU 103 HB3 0.14 0.00 -0.04 -0.04 1.64 1.70 3i16B1 LEU 103 HG -0.07 0.04 -0.02 -0.04 1.64 1.54 3i16B1 LEU 103 HD13 -0.07 -0.04 -0.13 -0.04 0.93 0.65 3i16B1 LEU 103 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3i16B1 GLY 104 H 0.08 0.66 -0.11 -0.55 8.43 8.51 3i16B1 GLY 104 HA2 0.08 -0.01 0.38 -0.51 4.01 3.95 3i16B1 GLY 104 HA3 0.18 0.09 0.27 -0.51 4.01 4.04 3i16B1 ALA 105 H 0.13 0.58 -0.19 -0.55 8.40 8.38 3i16B1 ALA 105 HA 0.15 0.08 0.38 -0.75 4.34 4.20 3i16B1 ALA 105 HB3 0.17 0.03 -0.01 -0.04 1.41 1.55 3i16B1 ALA 106 H -0.08 0.40 -0.28 -0.55 8.40 7.89 3i16B1 ALA 106 HA -0.20 0.01 0.38 -0.75 4.34 3.77 3i16B1 ALA 106 HB3 -0.67 0.03 0.01 -0.04 1.41 0.73 3i16B1 LEU 107 H -0.16 0.38 -0.21 -0.55 8.37 7.84 3i16B1 LEU 107 HA -0.22 0.05 0.31 -0.75 4.35 3.73 3i16B1 LEU 107 HB2 -0.15 0.04 0.11 -0.04 1.64 1.60 3i16B1 LEU 107 HB3 -0.21 0.02 -0.09 -0.04 1.64 1.32 3i16B1 LEU 107 HG -0.11 0.11 -0.04 -0.04 1.64 1.56 3i16B1 LEU 107 HD13 -0.08 -0.04 -0.13 -0.04 0.93 0.63 3i16B1 LEU 107 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.65 3i16B1 PHE 108 H 0.08 0.58 0.05 -0.55 8.34 8.49 3i16B1 PHE 108 HA -0.07 0.05 0.40 -0.75 4.62 4.25 3i16B1 PHE 108 HB2 -0.05 0.03 0.09 -0.04 3.15 3.18 3i16B1 PHE 108 HB3 -0.10 0.03 -0.05 -0.04 3.06 2.90 3i16B1 PHE 108 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 3i16B1 PHE 108 HE2 -0.06 -0.04 -0.10 -0.04 7.38 7.14 3i16B1 PHE 108 HZ 0.04 0.11 0.09 -0.04 7.32 7.51 3i16B1 GLY 109 H 0.04 0.40 -0.46 -0.55 8.43 7.87 3i16B1 GLY 109 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 3i16B1 GLY 109 HA3 0.00 -0.02 0.08 -0.51 4.01 3.56 3i16B1 ASN 110 H -0.08 0.35 -0.31 -0.55 8.53 7.96 3i16B1 ASN 110 HA -0.03 0.13 0.73 -0.75 4.76 4.84 3i16B1 ASN 110 HB2 -0.14 0.12 0.06 -0.04 2.88 2.87 3i16B1 ASN 110 HB3 -0.07 -0.08 0.08 -0.04 2.79 2.69 3i16B1 ASN 110 HD21 -0.10 0.07 -0.01 -0.04 7.03 6.95 3i16B1 ASN 110 HD22 -0.17 0.51 0.08 -0.04 7.74 8.11 3i16B1 LEU 111 H -0.04 0.40 -0.19 -0.55 8.37 7.99 3i16B1 LEU 111 HA -0.03 0.08 0.85 -0.75 4.35 4.50 3i16B1 LEU 111 HB2 -0.10 0.08 -0.03 -0.04 1.64 1.55 3i16B1 LEU 111 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.46 3i16B1 LEU 111 HG -0.07 -0.04 -0.32 -0.04 1.64 1.16 3i16B1 LEU 111 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 3i16B1 LEU 111 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 3i16B1 ARG 112 H -0.00 0.15 0.15 -0.55 8.46 8.21 3i16B1 ARG 112 HA 0.03 0.22 0.77 -0.75 4.34 4.61 3i16B1 ARG 112 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.82 3i16B1 ARG 112 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 3i16B1 ARG 112 HG2 0.01 -0.02 -0.55 -0.04 1.67 1.07 3i16B1 ARG 112 HG3 0.01 -0.07 -0.10 -0.04 1.67 1.47 3i16B1 ARG 112 HD2 0.02 -0.08 0.02 -0.04 3.22 3.13 3i16B1 ARG 112 HD3 0.02 0.20 0.05 -0.04 3.22 3.44 3i16B1 PRO 113 HA 0.05 0.14 0.27 -0.51 4.44 4.39 3i16B1 PRO 113 HB2 0.04 -0.08 0.08 -0.04 2.28 2.28 3i16B1 PRO 113 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 3i16B1 PRO 113 HG2 0.08 -0.07 0.10 -0.04 2.03 2.10 3i16B1 PRO 113 HG3 0.13 0.31 0.16 -0.04 2.03 2.59 3i16B1 PRO 113 HD2 0.05 0.02 0.20 -0.04 3.68 3.91 3i16B1 PRO 113 HD3 0.08 0.17 0.21 -0.04 3.65 4.07 3i16B1 GLY 114 H 0.02 0.71 0.33 -0.55 8.43 8.94 3i16B1 GLY 114 HA2 0.01 -0.07 0.45 -0.51 4.01 3.89 3i16B1 GLY 114 HA3 0.01 0.07 0.73 -0.51 4.01 4.31 3i16B1 ASN 115 H 0.01 0.57 -0.25 -0.55 8.53 8.31 3i16B1 ASN 115 HA -0.00 0.18 0.61 -0.75 4.76 4.79 3i16B1 ASN 115 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.94 3i16B1 ASN 115 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.82 3i16B1 ASN 115 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 3i16B1 ASN 115 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 3i16B1 THR 116 H -0.01 0.49 0.26 -0.55 8.28 8.48 3i16B1 THR 116 HA -0.00 0.28 0.74 -0.75 4.39 4.64 3i16B1 THR 116 HB -0.02 -0.04 -0.25 -0.04 4.32 3.97 3i16B1 THR 116 HG23 -0.04 -0.01 -0.25 -0.04 1.22 0.88 3i16B1 LEU 118 HA -0.20 0.04 0.33 -0.75 4.35 3.77 3i16B1 LEU 118 HB2 -0.07 -0.00 -0.11 -0.04 1.64 1.42 3i16B1 LEU 118 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 3i16B1 LEU 118 HG -0.05 -0.05 -0.49 -0.04 1.64 1.00 3i16B1 LEU 118 HD13 -0.12 0.02 -0.44 -0.04 0.93 0.35 3i16B1 LEU 118 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 3i16B1 SER 119 H -0.21 0.51 0.35 -0.55 8.46 8.57 3i16B1 SER 119 HA 0.17 0.21 0.93 -0.75 4.49 5.05 3i16B1 SER 119 HB2 0.15 -0.02 0.21 -0.04 3.95 4.24 3i16B1 SER 119 HB3 0.25 0.04 0.04 -0.04 3.93 4.22 3i16B1 VAL 120 H -0.01 0.52 0.35 -0.55 8.24 8.55 3i16B1 VAL 120 HA -0.02 0.17 0.83 -0.75 4.13 4.36 3i16B1 VAL 120 HB -0.02 -0.08 0.09 -0.04 2.12 2.06 3i16B1 VAL 120 HG13 -0.02 0.05 -0.17 -0.04 0.97 0.79 3i16B1 VAL 120 HG23 -0.05 0.05 -0.06 -0.04 0.95 0.85 3i16B1 CYS 121 H -0.00 0.11 -0.02 -0.55 8.50 8.04 3i16B1 CYS 121 HA -0.00 0.17 0.81 -0.75 4.58 4.80 3i16B1 CYS 121 HB2 -0.03 -0.08 0.12 -0.04 2.97 2.93 3i16B1 CYS 121 HB3 -0.01 0.08 0.17 -0.04 2.97 3.18 3i16B1 GLY 122 H 0.03 0.54 -0.31 -0.55 8.43 8.14 3i16B1 GLY 122 HA2 0.05 -0.00 0.11 -0.51 4.01 3.66 3i16B1 GLY 122 HA3 0.06 0.09 0.54 -0.51 4.01 4.19 3i16B1 GLU 123 H 0.09 0.07 0.06 -0.55 8.60 8.27 3i16B1 GLU 123 HA 0.11 0.00 0.27 -0.75 4.29 3.92 3i16B1 GLU 123 HB2 0.11 0.00 0.01 -0.04 2.09 2.17 3i16B1 GLU 123 HB3 0.10 0.00 0.06 -0.04 1.99 2.11 3i16B1 GLU 123 HG2 0.11 -0.04 0.05 -0.04 2.34 2.42 3i16B1 GLU 123 HG3 0.16 0.05 -0.14 -0.04 2.34 2.37 3i16B1 PRO 124 HA 0.21 0.14 0.41 -0.51 4.44 4.68 3i16B1 PRO 124 HB2 0.08 0.03 -0.11 -0.04 2.28 2.24 3i16B1 PRO 124 HB3 0.18 -0.01 0.05 -0.04 2.02 2.20 3i16B1 PRO 124 HG2 -0.12 0.05 -0.03 -0.04 2.03 1.89 3i16B1 PRO 124 HG3 0.18 0.10 0.03 -0.04 2.03 2.30 3i16B1 PRO 124 HD2 -0.29 0.06 0.05 -0.04 3.68 3.45 3i16B1 PRO 124 HD3 0.09 0.13 0.14 -0.04 3.65 3.97 3i16B1 TYR 125 H 0.26 0.09 0.08 -0.55 8.29 8.17 3i16B1 TYR 125 HA 0.00 0.00 0.42 -0.75 4.56 4.22 3i16B1 TYR 125 HB2 0.01 0.08 0.10 -0.04 3.06 3.21 3i16B1 TYR 125 HB3 -0.01 0.00 0.03 -0.04 2.98 2.96 3i16B1 TYR 125 HD2 -0.09 0.03 -0.06 -0.04 7.15 6.99 3i16B1 TYR 125 HE2 -0.12 0.04 -0.03 -0.04 6.85 6.70 3i16B1 ASP 126 H -0.45 0.16 0.19 -0.55 8.40 7.75 3i16B1 ASP 126 HA -0.64 0.11 0.35 -0.75 4.63 3.71 3i16B1 ASP 126 HB2 -0.70 -0.02 0.14 -0.04 2.71 2.09 3i16B1 ASP 126 HB3 -0.41 0.08 0.15 -0.04 2.70 2.48 3i16B1 THR 127 H -0.28 0.01 -0.14 -0.55 8.28 7.33 3i16B1 THR 127 HA -0.26 0.27 0.47 -0.75 4.39 4.11 3i16B1 THR 127 HB -0.12 0.03 0.13 -0.04 4.32 4.33 3i16B1 THR 127 HG23 -0.58 -0.01 0.03 -0.04 1.22 0.63 3i16B1 LEU 128 H 0.08 0.51 -0.32 -0.55 8.37 8.09 3i16B1 LEU 128 HA 0.02 0.08 0.48 -0.75 4.35 4.17 3i16B1 LEU 128 HB2 0.09 -0.02 0.03 -0.04 1.64 1.69 3i16B1 LEU 128 HB3 0.02 0.06 -0.08 -0.04 1.64 1.59 3i16B1 LEU 128 HG -0.08 0.03 -0.01 -0.04 1.64 1.54 3i16B1 LEU 128 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 3i16B1 LEU 128 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 3i16B1 HIS 129 H 0.18 0.53 -0.26 -0.55 8.41 8.32 3i16B1 HIS 129 HA -0.15 0.02 0.28 -0.75 4.63 4.03 3i16B1 HIS 129 HB2 -0.09 0.16 0.12 -0.04 3.26 3.42 3i16B1 HIS 129 HB3 -0.09 -0.12 0.04 -0.04 3.20 2.98 3i16B1 HIS 129 HD2 -0.07 -0.05 -0.25 -0.04 6.97 6.56 3i16B1 HIS 129 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 3i16B1 ASP 130 H 0.02 0.25 -0.19 -0.55 8.40 7.93 3i16B1 ASP 130 HA 0.01 0.14 0.54 -0.75 4.63 4.56 3i16B1 ASP 130 HB2 -0.00 0.06 0.02 -0.04 2.71 2.74 3i16B1 ASP 130 HB3 0.02 0.07 -0.06 -0.04 2.70 2.68 3i16B1 VAL 131 H 0.01 0.14 -0.30 -0.55 8.24 7.54 3i16B1 VAL 131 HA 0.14 0.13 0.43 -0.75 4.13 4.07 3i16B1 VAL 131 HB 0.00 0.08 0.14 -0.04 2.12 2.30 3i16B1 VAL 131 HG13 0.12 0.00 -0.06 -0.04 0.97 0.99 3i16B1 VAL 131 HG23 0.06 0.02 0.01 -0.04 0.95 0.99 3i16B1 ILE 132 H -0.08 0.41 -0.12 -0.55 8.25 7.90 3i16B1 ILE 132 HA -0.15 0.09 0.46 -0.75 4.18 3.83 3i16B1 ILE 132 HB -0.31 -0.06 0.07 -0.04 1.89 1.56 3i16B1 ILE 132 HG12 -0.15 0.06 -0.07 -0.04 1.49 1.29 3i16B1 ILE 132 HG13 -0.15 -0.03 -0.03 -0.04 1.21 0.96 3i16B1 ILE 132 HG23 -0.36 0.02 -0.19 -0.04 0.93 0.36 3i16B1 ILE 132 HD13 -0.26 -0.03 -0.11 -0.04 0.88 0.44 3i16B1 GLY 133 H -0.07 0.35 -0.11 -0.55 8.43 8.05 3i16B1 GLY 133 HA2 -0.02 0.17 0.27 -0.51 4.01 3.93 3i16B1 GLY 133 HA3 -0.02 -0.01 0.60 -0.51 4.01 4.07 3i16B1 ILE 134 H -0.19 0.24 0.09 -0.55 8.25 7.84 3i16B1 ILE 134 HA -0.23 0.09 0.12 -0.75 4.18 3.41 3i16B1 ILE 134 HB -0.28 -0.13 0.14 -0.04 1.89 1.58 3i16B1 ILE 134 HG12 -1.21 0.06 -0.06 -0.04 1.49 0.25 3i16B1 ILE 134 HG13 -0.64 -0.03 0.01 -0.04 1.21 0.51 3i16B1 ILE 134 HG23 -0.19 0.01 -0.21 -0.04 0.93 0.50 3i16B1 ILE 134 HD13 -0.89 -0.02 -0.05 -0.04 0.88 -0.13 3i16B1 THR 135 H -0.04 -0.06 -0.10 -0.55 8.28 7.53 3i16B1 THR 135 HA -0.01 0.25 0.88 -0.75 4.39 4.75 3i16B1 GLU 136 H 0.00 -0.03 0.01 -0.55 8.60 8.03 3i16B1 GLU 136 HA 0.00 0.17 0.48 -0.75 4.29 4.18 3i16B1 ASN 137 H 0.00 0.27 0.12 -0.55 8.53 8.38 3i16B1 ASN 137 HA 0.01 0.07 0.72 -0.75 4.76 4.81 3i16B1 ASN 137 HB2 -0.00 0.06 0.06 -0.04 2.88 2.96 3i16B1 ASN 137 HB3 0.00 -0.05 0.02 -0.04 2.79 2.72 3i16B1 ASN 137 HD21 -0.01 0.34 -0.08 -0.04 7.03 7.24 3i16B1 ASN 137 HD22 -0.00 0.00 -0.22 -0.04 7.74 7.47 3i16B1 SER 138 H 0.01 0.18 0.04 -0.55 8.46 8.15 3i16B1 SER 138 HA 0.00 0.22 0.82 -0.75 4.49 4.78 3i16B1 SER 138 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 3i16B1 SER 138 HB3 0.01 -0.00 -0.12 -0.04 3.93 3.77 3i16B1 ASN 139 H 0.00 0.09 -0.10 -0.55 8.53 7.98 3i16B1 ASN 139 HA -0.00 0.08 0.16 -0.75 4.76 4.24 3i16B1 ASN 139 HB2 -0.01 -0.05 -0.23 -0.04 2.88 2.55 3i16B1 ASN 139 HB3 0.00 0.13 0.13 -0.04 2.79 3.01 3i16B1 ASN 139 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 3i16B1 ASN 139 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 3i16B1 GLY 141 HA2 0.21 -0.01 0.09 -0.51 4.01 3.80 3i16B1 GLY 141 HA3 0.28 0.01 0.31 -0.51 4.01 4.10 3i16B1 SER 142 H 0.15 -0.04 0.12 -0.55 8.46 8.15 3i16B1 SER 142 HA 0.31 0.22 0.52 -0.75 4.49 4.79 3i16B1 SER 142 HB2 0.05 0.00 -0.50 -0.04 3.95 3.46 3i16B1 SER 142 HB3 0.08 0.08 0.08 -0.04 3.93 4.13 3i16B1 LEU 143 H -0.06 0.60 0.25 -0.55 8.37 8.60 3i16B1 LEU 143 HA -0.12 0.07 0.39 -0.75 4.35 3.94 3i16B1 LEU 143 HB2 -0.15 0.09 0.20 -0.04 1.64 1.74 3i16B1 LEU 143 HB3 -0.15 0.04 -0.08 -0.04 1.64 1.41 3i16B1 LEU 143 HG -0.69 0.10 0.02 -0.04 1.64 1.03 3i16B1 LEU 143 HD13 -0.23 -0.04 -0.12 -0.04 0.93 0.50 3i16B1 LEU 143 HD23 -0.90 -0.01 -0.15 -0.04 0.89 -0.21 3i16B1 LYS 144 H 0.01 0.32 -0.19 -0.55 8.42 8.01 3i16B1 LYS 144 HA 0.02 0.27 0.32 -0.75 4.32 4.18 3i16B1 LYS 144 HB2 -0.00 0.16 0.14 -0.04 1.87 2.13 3i16B1 LYS 144 HB3 0.01 -0.12 0.06 -0.04 1.79 1.70 3i16B1 LYS 144 HG2 0.01 -0.07 -0.11 -0.04 1.46 1.25 3i16B1 LYS 144 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 3i16B1 LYS 144 HD2 -0.00 0.26 -0.02 -0.04 1.69 1.88 3i16B1 LYS 144 HD3 0.00 -0.08 -0.06 -0.04 1.68 1.49 3i16B1 LYS 144 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.85 3i16B1 LYS 144 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 3i16B1 GLU 145 H 0.08 0.08 -0.32 -0.55 8.60 7.89 3i16B1 GLU 145 HA -0.05 0.02 0.36 -0.75 4.29 3.86 3i16B1 GLU 145 HB2 0.06 0.09 0.04 -0.04 2.09 2.24 3i16B1 GLU 145 HB3 -0.15 0.02 0.04 -0.04 1.99 1.85 3i16B1 GLU 145 HG2 -0.03 0.03 0.01 -0.04 2.34 2.30 3i16B1 GLU 145 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3i16B1 PHE 146 H 0.23 0.42 -0.61 -0.55 8.34 7.83 3i16B1 PHE 146 HA 0.05 0.10 0.78 -0.75 4.62 4.80 3i16B1 PHE 146 HB2 0.14 0.08 0.03 -0.04 3.15 3.36 3i16B1 PHE 146 HB3 0.09 -0.04 0.13 -0.04 3.06 3.20 3i16B1 PHE 146 HD2 0.13 0.10 -0.17 -0.04 7.28 7.31 3i16B1 PHE 146 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.29 3i16B1 PHE 146 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.20 3i16B1 GLY 147 H 0.04 0.50 -0.28 -0.55 8.43 8.15 3i16B1 GLY 147 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 3i16B1 GLY 147 HA3 0.04 -0.03 0.44 -0.51 4.01 3.95 3i16B1 ILE 148 H 0.06 0.53 -0.21 -0.55 8.25 8.08 3i16B1 ILE 148 HA 0.01 0.24 0.71 -0.75 4.18 4.38 3i16B1 ILE 148 HB -0.03 -0.10 -0.13 -0.04 1.89 1.59 3i16B1 ILE 148 HG12 0.01 0.09 -0.48 -0.04 1.49 1.07 3i16B1 ILE 148 HG13 0.07 0.05 -0.54 -0.04 1.21 0.75 3i16B1 ILE 148 HG23 -0.04 0.01 -0.25 -0.04 0.93 0.61 3i16B1 ILE 148 HD13 -0.04 -0.00 -0.27 -0.04 0.88 0.53 3i16B1 ASN 149 H 0.01 0.63 0.23 -0.55 8.53 8.86 3i16B1 ASN 149 HA 0.04 0.09 0.50 -0.75 4.76 4.63 3i16B1 ASN 149 HB2 0.00 -0.02 -0.04 -0.04 2.88 2.78 3i16B1 ASN 149 HB3 0.02 -0.04 0.00 -0.04 2.79 2.73 3i16B1 ASN 149 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 3i16B1 ASN 149 HD22 0.00 0.08 -0.20 -0.04 7.74 7.58 3i16B1 TYR 150 H 0.11 0.22 0.14 -0.55 8.29 8.21 3i16B1 TYR 150 HA -0.03 0.17 0.91 -0.75 4.56 4.85 3i16B1 TYR 150 HB2 -0.06 0.06 -0.13 -0.04 3.06 2.89 3i16B1 TYR 150 HB3 -0.04 0.02 0.03 -0.04 2.98 2.94 3i16B1 TYR 150 HD2 -0.06 0.04 -0.13 -0.04 7.15 6.97 3i16B1 TYR 150 HE2 -0.05 -0.05 -0.10 -0.04 6.85 6.60 3i16B1 LYS 151 H -0.48 0.31 0.23 -0.55 8.42 7.93 3i16B1 LYS 151 HA -0.28 0.16 0.70 -0.75 4.32 4.14 3i16B1 LYS 151 HB2 -0.17 0.04 -0.02 -0.04 1.87 1.68 3i16B1 LYS 151 HB3 -0.15 0.01 -0.00 -0.04 1.79 1.60 3i16B1 LYS 151 HG2 -0.08 0.01 0.08 -0.04 1.46 1.43 3i16B1 LYS 151 HG3 -0.08 -0.00 -0.28 -0.04 1.46 1.06 3i16B1 LYS 151 HD2 -0.06 0.03 -0.11 -0.04 1.69 1.51 3i16B1 LYS 151 HD3 -0.06 -0.00 -0.05 -0.04 1.68 1.53 3i16B1 LYS 151 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3i16B1 LYS 151 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.84 3i16B1 GLN 152 H -0.19 0.27 0.15 -0.55 8.47 8.15 3i16B1 GLN 152 HA -0.20 0.29 0.96 -0.75 4.36 4.65 3i16B1 GLN 152 HB2 -0.08 0.01 -0.24 -0.04 2.15 1.80 3i16B1 GLN 152 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.93 3i16B1 GLN 152 HG2 0.02 -0.06 -0.46 -0.04 2.40 1.87 3i16B1 GLN 152 HG3 0.06 0.15 -0.27 -0.04 2.39 2.29 3i16B1 GLN 152 HE21 0.08 -0.00 -0.08 -0.04 6.97 6.92 3i16B1 GLN 152 HE22 0.06 -0.00 -0.17 -0.04 7.69 7.54 3i16B1 VAL 153 H -0.04 0.84 0.29 -0.55 8.24 8.77 3i16B1 VAL 153 HA -0.02 0.09 0.74 -0.75 4.13 4.18 3i16B1 VAL 153 HB -0.03 0.00 0.08 -0.04 2.12 2.14 3i16B1 VAL 153 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.84 3i16B1 VAL 153 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.66 3i16B1 ASP 154 H 0.00 0.13 0.05 -0.55 8.40 8.03 3i16B1 ASP 154 HA 0.03 -0.05 0.52 -0.75 4.63 4.38 3i16B1 ASP 154 HB2 0.02 -0.00 0.04 -0.04 2.71 2.72 3i16B1 ASP 154 HB3 0.03 0.13 0.05 -0.04 2.70 2.87 3i16B1 LEU 155 H 0.02 0.07 -0.02 -0.55 8.37 7.90 3i16B1 LEU 155 HA 0.00 0.05 0.55 -0.75 4.35 4.20 3i16B1 LEU 155 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.54 3i16B1 LEU 155 HB3 0.01 0.01 -0.20 -0.04 1.64 1.42 3i16B1 LEU 155 HG 0.01 -0.12 -0.11 -0.04 1.64 1.38 3i16B1 LEU 155 HD13 0.01 0.07 -0.04 -0.04 0.93 0.93 3i16B1 LEU 155 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 3i16B1 LYS 156 H 0.01 0.67 0.11 -0.55 8.42 8.65 3i16B1 LYS 156 HA 0.01 0.12 0.45 -0.75 4.32 4.15 3i16B1 LYS 156 HB2 0.00 -0.11 0.03 -0.04 1.87 1.75 3i16B1 LYS 156 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 3i16B1 LYS 156 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 3i16B1 LYS 156 HG3 -0.00 0.24 -0.28 -0.04 1.46 1.37 3i16B1 LYS 156 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3i16B1 LYS 156 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 3i16B1 LYS 156 HE2 -0.00 0.10 -0.05 -0.04 2.99 3.00 3i16B1 LYS 156 HE3 -0.00 -0.10 -0.03 -0.04 2.99 2.82 3i16B1 GLU 157 H 0.01 0.15 0.14 -0.55 8.60 8.36 3i16B1 GLU 157 HA 0.03 0.14 0.40 -0.75 4.29 4.10 3i16B1 GLU 157 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 3i16B1 GLU 157 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 3i16B1 ASP 158 H 0.01 -0.00 -0.29 -0.55 8.40 7.57 3i16B1 ASP 158 HA 0.02 0.21 0.56 -0.75 4.63 4.66 3i16B1 ASP 158 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 3i16B1 ASP 158 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 3i16B1 GLY 159 H 0.02 0.65 -0.54 -0.55 8.43 8.01 3i16B1 GLY 159 HA2 0.01 0.05 0.24 -0.51 4.01 3.81 3i16B1 GLY 159 HA3 -0.00 0.08 0.56 -0.51 4.01 4.14 3i16B1 LYS 160 H -0.00 -0.07 -0.36 -0.55 8.42 7.44 3i16B1 LYS 160 HA -0.01 0.21 0.60 -0.75 4.32 4.37 3i16B1 LYS 160 HB2 -0.01 -0.10 -0.02 -0.04 1.87 1.70 3i16B1 LYS 160 HB3 -0.01 0.08 0.06 -0.04 1.79 1.89 3i16B1 LYS 160 HG2 -0.01 0.03 -0.15 -0.04 1.46 1.29 3i16B1 LYS 160 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.37 3i16B1 LYS 160 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3i16B1 LYS 160 HD3 -0.02 0.07 -0.12 -0.04 1.68 1.57 3i16B1 LYS 160 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.98 3i16B1 LYS 160 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3i16B1 PRO 161 HA -0.01 0.13 0.48 -0.51 4.44 4.53 3i16B1 PRO 161 HB2 -0.01 -0.05 -0.00 -0.04 2.28 2.17 3i16B1 PRO 161 HB3 -0.02 0.10 0.03 -0.04 2.02 2.08 3i16B1 PRO 161 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 3i16B1 PRO 161 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 3i16B1 PRO 161 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3i16B1 PRO 161 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 3i16B1 ASN 162 H -0.01 0.34 0.12 -0.55 8.53 8.44 3i16B1 ASN 162 HA -0.01 0.10 0.75 -0.75 4.76 4.85 3i16B1 ASN 162 HB2 -0.00 0.09 0.06 -0.04 2.88 2.98 3i16B1 ASN 162 HB3 -0.01 0.10 0.21 -0.04 2.79 3.06 3i16B1 ASN 162 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 3i16B1 ASN 162 HD22 0.00 0.13 -0.02 -0.04 7.74 7.81 3i16B1 LEU 163 H -0.01 0.36 -0.06 -0.55 8.37 8.12 3i16B1 LEU 163 HA -0.01 0.10 0.22 -0.75 4.35 3.90 3i16B1 LEU 163 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 3i16B1 LEU 163 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 3i16B1 LEU 163 HG -0.01 0.07 -0.05 -0.04 1.64 1.60 3i16B1 LEU 163 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3i16B1 LEU 163 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 3i16B1 GLU 164 H -0.01 0.08 -0.12 -0.55 8.60 8.01 3i16B1 GLU 164 HA -0.01 0.12 0.34 -0.75 4.29 3.99 3i16B1 GLU 164 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.05 3i16B1 GLU 164 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 3i16B1 GLU 164 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3i16B1 GLU 164 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 3i16B1 GLU 165 H -0.01 0.08 -0.29 -0.55 8.60 7.84 3i16B1 GLU 165 HA -0.01 0.07 0.48 -0.75 4.29 4.07 3i16B1 GLU 165 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 3i16B1 GLU 165 HB3 -0.01 0.12 0.09 -0.04 1.99 2.16 3i16B1 GLU 165 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 3i16B1 GLU 165 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.22 3i16B1 ILE 166 H -0.01 0.49 -0.09 -0.55 8.25 8.09 3i16B1 ILE 166 HA -0.02 0.02 0.37 -0.75 4.18 3.79 3i16B1 ILE 166 HB -0.01 0.06 0.13 -0.04 1.89 2.02 3i16B1 ILE 166 HG12 -0.02 0.00 -0.02 -0.04 1.49 1.41 3i16B1 ILE 166 HG13 -0.02 0.07 0.01 -0.04 1.21 1.23 3i16B1 ILE 166 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.72 3i16B1 ILE 166 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.68 3i16B1 GLU 167 H -0.01 0.58 -0.09 -0.55 8.60 8.54 3i16B1 GLU 167 HA -0.01 0.06 0.35 -0.75 4.29 3.94 3i16B1 GLU 167 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 3i16B1 GLU 167 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.88 3i16B1 GLU 167 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.37 3i16B1 GLU 167 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 3i16B1 LYS 168 H -0.01 0.44 -0.18 -0.55 8.42 8.11 3i16B1 LYS 168 HA -0.01 0.00 0.43 -0.75 4.32 3.99 3i16B1 LYS 168 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 3i16B1 LYS 168 HB3 -0.01 0.07 0.17 -0.04 1.79 1.98 3i16B1 LYS 168 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.17 3i16B1 LYS 168 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3i16B1 LYS 168 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3i16B1 LYS 168 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3i16B1 LYS 168 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3i16B1 LYS 168 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3i16B1 VAL 169 H -0.02 0.61 -0.14 -0.55 8.24 8.14 3i16B1 VAL 169 HA -0.02 0.00 0.46 -0.75 4.13 3.82 3i16B1 VAL 169 HB -0.03 0.08 0.11 -0.04 2.12 2.24 3i16B1 VAL 169 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.71 3i16B1 VAL 169 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 3i16B1 LEU 170 H -0.02 0.61 -0.05 -0.55 8.37 8.36 3i16B1 LEU 170 HA -0.02 0.09 0.40 -0.75 4.35 4.07 3i16B1 LEU 170 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 3i16B1 LEU 170 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.54 3i16B1 LEU 170 HG -0.02 0.04 -0.00 -0.04 1.64 1.62 3i16B1 LEU 170 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3i16B1 LEU 170 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3i16B1 LYS 171 H -0.01 0.67 -0.07 -0.55 8.42 8.46 3i16B1 LYS 171 HA -0.01 0.05 0.42 -0.75 4.32 4.03 3i16B1 LYS 171 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 3i16B1 LYS 171 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.69 3i16B1 LYS 171 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 3i16B1 LYS 171 HG3 -0.01 0.14 0.05 -0.04 1.46 1.60 3i16B1 LYS 171 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 3i16B1 LYS 171 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3i16B1 LYS 171 HE2 -0.01 -0.01 -0.21 -0.04 2.99 2.73 3i16B1 LYS 171 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 3i16B1 GLU 172 H -0.01 0.42 -0.36 -0.55 8.60 8.10 3i16B1 GLU 172 HA -0.01 0.03 0.46 -0.75 4.29 4.03 3i16B1 GLU 172 HB2 -0.01 0.13 0.14 -0.04 2.09 2.30 3i16B1 GLU 172 HB3 -0.01 -0.11 0.13 -0.04 1.99 1.97 3i16B1 GLU 172 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.23 3i16B1 GLU 172 HG3 -0.01 0.09 0.05 -0.04 2.34 2.43 3i16B1 ASP 173 H -0.01 0.44 -0.55 -0.55 8.40 7.72 3i16B1 ASP 173 HA -0.01 0.03 0.86 -0.75 4.63 4.76 3i16B1 ASP 173 HB2 -0.02 0.02 -0.19 -0.04 2.71 2.48 3i16B1 ASP 173 HB3 -0.02 0.09 0.11 -0.04 2.70 2.84 3i16B1 GLU 174 H -0.01 0.15 0.04 -0.55 8.60 8.24 3i16B1 GLU 174 HA -0.01 0.23 0.51 -0.75 4.29 4.28 3i16B1 GLU 174 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 3i16B1 GLU 174 HB3 -0.00 -0.00 0.11 -0.04 1.99 2.05 3i16B1 GLU 174 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 3i16B1 GLU 174 HG3 -0.01 0.05 0.00 -0.04 2.34 2.35 3i16B1 SER 175 H -0.01 0.01 -0.35 -0.55 8.46 7.56 3i16B1 SER 175 HA -0.00 0.13 0.56 -0.75 4.49 4.42 3i16B1 SER 175 HB2 -0.00 0.23 0.14 -0.04 3.95 4.28 3i16B1 SER 175 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.86 3i16B1 ILE 176 H -0.01 0.32 -0.32 -0.55 8.25 7.69 3i16B1 ILE 176 HA -0.02 0.15 0.66 -0.75 4.18 4.22 3i16B1 ILE 176 HB -0.02 0.13 0.14 -0.04 1.89 2.10 3i16B1 ILE 176 HG12 -0.04 -0.05 -0.17 -0.04 1.49 1.19 3i16B1 ILE 176 HG13 -0.02 -0.10 -0.04 -0.04 1.21 1.00 3i16B1 ILE 176 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 3i16B1 ILE 176 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.68 3i16B1 THR 177 H -0.01 0.38 0.35 -0.55 8.28 8.46 3i16B1 THR 177 HA -0.00 0.20 0.95 -0.75 4.39 4.78 3i16B1 THR 177 HB -0.00 -0.03 0.16 -0.04 4.32 4.40 3i16B1 THR 177 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.11 3i16B1 LEU 178 H 0.00 0.34 0.20 -0.55 8.37 8.36 3i16B1 LEU 178 HA 0.02 0.17 0.84 -0.75 4.35 4.63 3i16B1 LEU 178 HB2 -0.01 0.07 -0.19 -0.04 1.64 1.47 3i16B1 LEU 178 HB3 0.01 -0.02 -0.11 -0.04 1.64 1.48 3i16B1 LEU 178 HG 0.07 0.08 -0.08 -0.04 1.64 1.67 3i16B1 LEU 178 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.61 3i16B1 LEU 178 HD23 0.12 -0.03 -0.51 -0.04 0.89 0.43 3i16B1 VAL 179 H 0.06 0.77 0.30 -0.55 8.24 8.81 3i16B1 VAL 179 HA 0.04 0.40 0.99 -0.75 4.13 4.81 3i16B1 VAL 179 HB 0.02 -0.04 0.09 -0.04 2.12 2.15 3i16B1 VAL 179 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3i16B1 VAL 179 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 3i16B1 HIS 180 H 0.14 0.68 0.20 -0.55 8.41 8.89 3i16B1 HIS 180 HA 0.08 0.24 0.94 -0.75 4.63 5.14 3i16B1 HIS 180 HB2 0.19 0.04 -0.08 -0.04 3.26 3.38 3i16B1 HIS 180 HB3 0.08 0.05 0.00 -0.04 3.20 3.30 3i16B1 HIS 180 HD2 -0.08 0.02 -0.13 -0.04 6.97 6.73 3i16B1 HIS 180 HE1 0.04 -0.06 -0.09 -0.04 7.75 7.60 3i16B1 ILE 181 H -0.33 0.73 0.37 -0.55 8.25 8.46 3i16B1 ILE 181 HA -0.28 0.05 0.92 -0.75 4.18 4.11 3i16B1 ILE 181 HB -0.19 0.00 0.11 -0.04 1.89 1.77 3i16B1 ILE 181 HG12 -0.08 -0.00 -0.16 -0.04 1.49 1.21 3i16B1 ILE 181 HG13 -0.09 -0.01 -0.49 -0.04 1.21 0.58 3i16B1 ILE 181 HG23 -0.12 -0.01 -0.25 -0.04 0.93 0.51 3i16B1 ILE 181 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.62 3i16B1 GLN 182 H -0.26 0.19 0.12 -0.55 8.47 7.97 3i16B1 GLN 182 HA -0.21 0.02 0.93 -0.75 4.36 4.34 3i16B1 GLN 182 HB2 -0.07 -0.08 0.03 -0.04 2.15 1.99 3i16B1 GLN 182 HB3 -0.04 0.12 0.12 -0.04 2.02 2.17 3i16B1 GLN 182 HG2 -0.00 0.37 -0.14 -0.04 2.40 2.58 3i16B1 GLN 182 HG3 -0.02 -0.13 0.07 -0.04 2.39 2.26 3i16B1 GLN 182 HE21 0.17 -0.09 -0.21 -0.04 6.97 6.80 3i16B1 GLN 182 HE22 0.09 0.49 -0.18 -0.04 7.69 8.04 3i16B1 ARG 183 H -0.12 0.47 0.32 -0.55 8.46 8.58 3i16B1 ARG 183 HA -0.06 0.05 0.51 -0.75 4.34 4.08 3i16B1 ARG 183 HB2 -0.08 -0.04 0.11 -0.04 1.90 1.86 3i16B1 ARG 183 HB3 -0.05 -0.03 0.25 -0.04 1.80 1.93 3i16B1 ARG 183 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 3i16B1 ARG 183 HG3 -0.03 0.11 0.06 -0.04 1.67 1.77 3i16B1 ARG 183 HD2 -0.03 -0.10 0.02 -0.04 3.22 3.07 3i16B1 ARG 183 HD3 -0.01 -0.08 0.06 -0.04 3.22 3.15 3i16B1 SER 184 H -0.01 0.05 0.08 -0.55 8.46 8.03 3i16B1 SER 184 HA 0.02 0.08 0.51 -0.75 4.49 4.35 3i16B1 SER 184 HB2 0.11 0.23 0.14 -0.04 3.95 4.39 3i16B1 SER 184 HB3 0.07 -0.08 0.05 -0.04 3.93 3.92 3i16B1 THR 185 H 0.03 0.12 0.10 -0.55 8.28 7.99 3i16B1 THR 185 HA 0.05 0.22 0.33 -0.75 4.39 4.24 3i16B1 THR 185 HB 0.08 -0.09 -0.09 -0.04 4.32 4.18 3i16B1 THR 185 HG23 0.01 0.19 -0.29 -0.04 1.22 1.09 3i16B1 GLY 186 H 0.07 -0.02 -0.21 -0.55 8.43 7.73 3i16B1 GLY 186 HA2 0.17 -0.01 0.23 -0.51 4.01 3.89 3i16B1 GLY 186 HA3 0.17 0.01 0.42 -0.51 4.01 4.11 3i16B1 TYR 187 H -0.19 0.03 0.08 -0.55 8.29 7.65 3i16B1 TYR 187 HA -0.77 0.21 0.67 -0.75 4.56 3.92 3i16B1 TYR 187 HB2 -0.15 -0.08 0.21 -0.04 3.06 3.00 3i16B1 TYR 187 HB3 -0.11 0.08 0.14 -0.04 2.98 3.05 3i16B1 TYR 187 HD2 -0.85 0.03 -0.05 -0.04 7.15 6.24 3i16B1 TYR 187 HE2 -0.29 0.04 -0.09 -0.04 6.85 6.46 3i16B1 GLY 188 H 0.24 0.33 -0.40 -0.55 8.43 8.06 3i16B1 GLY 188 HA2 0.23 0.19 0.77 -0.51 4.01 4.68 3i16B1 GLY 188 HA3 0.19 0.03 0.18 -0.51 4.01 3.90 3i16B1 TRP 189 H 0.26 0.19 -0.14 -0.55 7.97 7.74 3i16B1 TRP 189 HA 0.07 0.11 0.51 -0.75 4.62 4.55 3i16B1 TRP 189 HB2 0.05 0.08 -0.19 -0.04 3.23 3.12 3i16B1 TRP 189 HB3 0.04 -0.02 0.08 -0.04 3.23 3.28 3i16B1 TRP 189 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 3i16B1 TRP 189 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 3i16B1 TRP 189 HE3 -0.06 0.09 -0.05 -0.04 7.59 7.54 3i16B1 TRP 189 HZ2 -0.03 0.02 -0.11 -0.04 7.44 7.28 3i16B1 TRP 189 HZ3 -0.17 -0.10 -0.37 -0.04 7.13 6.45 3i16B1 TRP 189 HH2 -0.09 0.06 -0.44 -0.04 7.19 6.68 3i16B1 ARG 190 H -0.06 0.38 0.05 -0.55 8.46 8.28 3i16B1 ARG 190 HA -0.13 0.11 0.49 -0.75 4.34 4.06 3i16B1 ARG 190 HB2 -0.00 0.05 0.10 -0.04 1.90 2.01 3i16B1 ARG 190 HB3 0.05 0.10 -0.13 -0.04 1.80 1.78 3i16B1 ARG 190 HG2 0.07 -0.23 -0.19 -0.04 1.67 1.29 3i16B1 ARG 190 HG3 0.02 0.10 -0.36 -0.04 1.67 1.39 3i16B1 ARG 190 HD2 0.03 0.08 -0.05 -0.04 3.22 3.24 3i16B1 ARG 190 HD3 0.06 -0.05 -0.09 -0.04 3.22 3.09 3i16B1 ARG 191 H -0.08 0.15 0.14 -0.55 8.46 8.12 3i16B1 ARG 191 HA -0.09 0.07 0.61 -0.75 4.34 4.18 3i16B1 ARG 191 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 3i16B1 ARG 191 HB3 -0.06 0.10 0.11 -0.04 1.80 1.92 3i16B1 ARG 191 HG2 -0.12 0.02 0.06 -0.04 1.67 1.59 3i16B1 ARG 191 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.51 3i16B1 ARG 191 HD2 -0.08 -0.03 0.06 -0.04 3.22 3.12 3i16B1 ARG 191 HD3 -0.06 0.01 0.06 -0.04 3.22 3.19 3i16B1 ALA 192 H -0.04 0.05 0.20 -0.55 8.40 8.07 3i16B1 ALA 192 HA -0.01 0.13 0.53 -0.75 4.34 4.24 3i16B1 ALA 192 HB3 -0.01 -0.04 0.01 -0.04 1.41 1.33 3i16B1 LEU 193 H -0.02 0.60 0.28 -0.55 8.37 8.68 3i16B1 LEU 193 HA -0.03 0.03 0.48 -0.75 4.35 4.08 3i16B1 LEU 193 HB2 -0.04 -0.01 0.15 -0.04 1.64 1.70 3i16B1 LEU 193 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.44 3i16B1 LEU 193 HG -0.03 0.17 0.09 -0.04 1.64 1.82 3i16B1 LEU 193 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.67 3i16B1 LEU 193 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3i16B1 LEU 194 H -0.03 0.08 0.19 -0.55 8.37 8.08 3i16B1 LEU 194 HA -0.02 0.22 0.50 -0.75 4.35 4.30 3i16B1 LEU 194 HB2 -0.02 -0.16 0.10 -0.04 1.64 1.52 3i16B1 LEU 194 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.65 3i16B1 LEU 194 HG -0.03 0.10 0.06 -0.04 1.64 1.73 3i16B1 LEU 194 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 3i16B1 LEU 194 HD23 -0.03 0.06 -0.23 -0.04 0.89 0.65 3i16B1 ILE 195 H -0.02 0.26 0.15 -0.55 8.25 8.09 3i16B1 ILE 195 HA -0.02 0.10 0.35 -0.75 4.18 3.86 3i16B1 ILE 195 HB -0.02 -0.03 0.08 -0.04 1.89 1.87 3i16B1 ILE 195 HG12 -0.01 0.02 0.08 -0.04 1.49 1.54 3i16B1 ILE 195 HG13 -0.01 0.11 -0.09 -0.04 1.21 1.17 3i16B1 ILE 195 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.65 3i16B1 ILE 195 HD13 -0.00 0.01 -0.24 -0.04 0.88 0.61 3i16B1 GLU 196 H -0.02 0.09 -0.18 -0.55 8.60 7.94 3i16B1 GLU 196 HA -0.02 0.14 0.47 -0.75 4.29 4.13 3i16B1 GLU 196 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 3i16B1 GLU 196 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 3i16B1 GLU 196 HG2 -0.02 -0.09 0.01 -0.04 2.34 2.19 3i16B1 GLU 196 HG3 -0.02 0.04 -0.20 -0.04 2.34 2.12 3i16B1 ASP 197 H -0.02 0.11 -0.30 -0.55 8.40 7.64 3i16B1 ASP 197 HA -0.02 0.07 0.48 -0.75 4.63 4.41 3i16B1 ASP 197 HB2 -0.03 0.14 0.07 -0.04 2.71 2.85 3i16B1 ASP 197 HB3 -0.02 0.03 0.05 -0.04 2.70 2.71 3i16B1 ILE 198 H -0.03 0.45 -0.22 -0.55 8.25 7.90 3i16B1 ILE 198 HA -0.04 0.02 0.40 -0.75 4.18 3.81 3i16B1 ILE 198 HB -0.03 0.10 0.10 -0.04 1.89 2.03 3i16B1 ILE 198 HG12 -0.06 -0.04 -0.10 -0.04 1.49 1.25 3i16B1 ILE 198 HG13 -0.04 0.05 -0.14 -0.04 1.21 1.04 3i16B1 ILE 198 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.70 3i16B1 ILE 198 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 3i16B1 LYS 199 H -0.02 0.52 -0.13 -0.55 8.42 8.24 3i16B1 LYS 199 HA -0.01 0.21 0.45 -0.75 4.32 4.21 3i16B1 LYS 199 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 3i16B1 LYS 199 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 3i16B1 LYS 199 HG2 -0.01 -0.05 -0.17 -0.04 1.46 1.19 3i16B1 LYS 199 HG3 -0.01 0.10 0.08 -0.04 1.46 1.60 3i16B1 LYS 199 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 3i16B1 LYS 199 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 3i16B1 LYS 199 HE2 -0.00 0.05 -0.00 -0.04 2.99 2.99 3i16B1 LYS 199 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3i16B1 SER 200 H -0.02 0.42 -0.25 -0.55 8.46 8.07 3i16B1 SER 200 HA -0.01 0.02 0.35 -0.75 4.49 4.09 3i16B1 SER 200 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 3i16B1 SER 200 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 3i16B1 ILE 201 H -0.02 0.43 -0.29 -0.55 8.25 7.81 3i16B1 ILE 201 HA -0.02 -0.03 0.43 -0.75 4.18 3.81 3i16B1 ILE 201 HB -0.03 0.13 0.12 -0.04 1.89 2.07 3i16B1 ILE 201 HG12 -0.02 -0.09 -0.03 -0.04 1.49 1.30 3i16B1 ILE 201 HG13 -0.02 0.12 0.04 -0.04 1.21 1.31 3i16B1 ILE 201 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.68 3i16B1 ILE 201 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 3i16B1 VAL 202 H -0.02 0.60 -0.03 -0.55 8.24 8.24 3i16B1 VAL 202 HA -0.01 -0.01 0.35 -0.75 4.13 3.71 3i16B1 VAL 202 HB -0.01 0.14 0.20 -0.04 2.12 2.41 3i16B1 VAL 202 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.84 3i16B1 VAL 202 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 3i16B1 ASP 203 H -0.01 0.69 -0.05 -0.55 8.40 8.48 3i16B1 ASP 203 HA -0.00 0.02 0.32 -0.75 4.63 4.21 3i16B1 ASP 203 HB2 -0.01 0.05 0.08 -0.04 2.71 2.80 3i16B1 ASP 203 HB3 -0.00 -0.06 -0.02 -0.04 2.70 2.58 3i16B1 CYS 204 H -0.01 0.42 -0.33 -0.55 8.50 8.03 3i16B1 CYS 204 HA -0.01 -0.01 0.43 -0.75 4.58 4.24 3i16B1 CYS 204 HB2 -0.01 -0.01 0.12 -0.04 2.97 3.04 3i16B1 CYS 204 HB3 -0.01 0.14 0.21 -0.04 2.97 3.27 3i16B1 VAL 205 H -0.01 0.67 -0.03 -0.55 8.24 8.31 3i16B1 VAL 205 HA -0.01 -0.01 0.38 -0.75 4.13 3.74 3i16B1 VAL 205 HB -0.00 0.10 0.13 -0.04 2.12 2.30 3i16B1 VAL 205 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 3i16B1 VAL 205 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 3i16B1 LYS 206 H -0.00 0.66 -0.03 -0.55 8.42 8.49 3i16B1 LYS 206 HA 0.00 0.18 0.17 -0.75 4.32 3.92 3i16B1 LYS 206 HB2 0.00 0.04 0.01 -0.04 1.87 1.88 3i16B1 LYS 206 HB3 0.00 -0.09 -0.01 -0.04 1.79 1.65 3i16B1 LYS 206 HG2 0.00 0.08 0.07 -0.04 1.46 1.58 3i16B1 LYS 206 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 3i16B1 LYS 206 HD2 0.01 -0.05 0.11 -0.04 1.69 1.72 3i16B1 LYS 206 HD3 0.01 0.07 0.04 -0.04 1.68 1.75 3i16B1 LYS 206 HE2 0.01 -0.09 0.07 -0.04 2.99 2.94 3i16B1 LYS 206 HE3 0.01 -0.04 0.07 -0.04 2.99 2.99 3i16B1 ASN 207 H -0.00 0.38 -0.49 -0.55 8.53 7.87 3i16B1 ASN 207 HA -0.00 -0.01 0.45 -0.75 4.76 4.44 3i16B1 ASN 207 HB2 -0.00 0.05 0.10 -0.04 2.88 2.99 3i16B1 ASN 207 HB3 -0.00 0.13 0.08 -0.04 2.79 2.95 3i16B1 ASN 207 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.87 3i16B1 ASN 207 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.64 3i16B1 ILE 208 H -0.00 0.38 -0.38 -0.55 8.25 7.70 3i16B1 ILE 208 HA -0.00 0.03 0.68 -0.75 4.18 4.13 3i16B1 ILE 208 HB -0.00 0.13 0.16 -0.04 1.89 2.13 3i16B1 ILE 208 HG12 -0.01 0.23 0.06 -0.04 1.49 1.73 3i16B1 ILE 208 HG13 -0.01 -0.07 0.04 -0.04 1.21 1.13 3i16B1 ILE 208 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 3i16B1 ILE 208 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 3i16B1 ARG 209 H -0.00 0.55 0.08 -0.55 8.46 8.53 3i16B1 ARG 209 HA -0.00 0.07 0.59 -0.75 4.34 4.25 3i16B1 ARG 209 HB2 -0.00 0.04 0.06 -0.04 1.90 1.96 3i16B1 ARG 209 HB3 -0.00 -0.14 0.02 -0.04 1.80 1.63 3i16B1 ARG 209 HG2 -0.00 0.04 0.09 -0.04 1.67 1.76 3i16B1 ARG 209 HG3 -0.00 -0.00 -0.39 -0.04 1.67 1.24 3i16B1 ARG 209 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.11 3i16B1 ARG 209 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3i16B1 LYS 210 H 0.00 0.14 0.10 -0.55 8.42 8.11 3i16B1 LYS 210 HA 0.00 0.09 0.46 -0.75 4.32 4.12 3i16B1 ASP 211 H 0.00 0.03 -0.28 -0.55 8.40 7.61 3i16B1 ASP 211 HA 0.00 0.11 0.51 -0.75 4.63 4.50 3i16B1 ASP 211 HB2 0.00 0.00 0.11 -0.04 2.71 2.79 3i16B1 ASP 211 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 3i16B1 ILE 212 H 0.00 0.34 -0.39 -0.55 8.25 7.65 3i16B1 ILE 212 HA 0.00 0.16 0.39 -0.75 4.18 3.97 3i16B1 ILE 212 HB 0.00 0.02 -0.06 -0.04 1.89 1.82 3i16B1 ILE 212 HG12 -0.00 0.18 -0.08 -0.04 1.49 1.55 3i16B1 ILE 212 HG13 0.00 -0.13 -0.03 -0.04 1.21 1.01 3i16B1 ILE 212 HG23 0.01 -0.03 -0.43 -0.04 0.93 0.43 3i16B1 ILE 212 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 3i16B1 ILE 213 H 0.01 0.66 0.35 -0.55 8.25 8.72 3i16B1 ILE 213 HA 0.02 0.02 0.62 -0.75 4.18 4.10 3i16B1 ILE 213 HB 0.01 0.02 0.26 -0.04 1.89 2.14 3i16B1 ILE 213 HG12 -0.00 0.22 0.19 -0.04 1.49 1.86 3i16B1 ILE 213 HG13 -0.01 -0.03 0.06 -0.04 1.21 1.19 3i16B1 ILE 213 HG23 0.02 -0.05 -0.18 -0.04 0.93 0.68 3i16B1 ILE 213 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 3i16B1 CYS 214 H 0.04 0.17 0.24 -0.55 8.50 8.40 3i16B1 CYS 214 HA 0.05 0.22 0.95 -0.75 4.58 5.05 3i16B1 CYS 214 HB2 0.02 0.02 0.29 -0.04 2.97 3.26 3i16B1 CYS 214 HB3 0.01 -0.06 0.04 -0.04 2.97 2.92 3i16B1 PHE 215 H 0.17 0.85 0.29 -0.55 8.34 9.10 3i16B1 PHE 215 HA -0.03 0.29 1.00 -0.75 4.62 5.12 3i16B1 PHE 215 HB2 -0.00 0.02 -0.12 -0.04 3.15 3.00 3i16B1 PHE 215 HB3 0.04 0.08 0.07 -0.04 3.06 3.20 3i16B1 PHE 215 HD2 0.03 0.04 -0.22 -0.04 7.28 7.09 3i16B1 PHE 215 HE2 -0.06 -0.05 -0.27 -0.04 7.38 6.96 3i16B1 PHE 215 HZ -0.09 -0.10 -0.09 -0.04 7.32 6.99 3i16B1 VAL 216 H -0.23 0.65 0.45 -0.55 8.24 8.56 3i16B1 VAL 216 HA -0.40 0.31 1.25 -0.75 4.13 4.54 3i16B1 VAL 216 HB -0.17 -0.08 0.13 -0.04 2.12 1.95 3i16B1 VAL 216 HG13 -0.17 -0.00 -0.24 -0.04 0.97 0.51 3i16B1 VAL 216 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 3i16B1 ASP 217 H -0.44 0.58 0.32 -0.55 8.40 8.32 3i16B1 ASP 217 HA -0.36 0.07 0.76 -0.75 4.63 4.34 3i16B1 ASP 217 HB2 -0.12 0.06 0.11 -0.04 2.71 2.73 3i16B1 ASP 217 HB3 -0.17 -0.00 0.35 -0.04 2.70 2.83 3i16B1 ASN 218 H -0.23 0.62 0.39 -0.55 8.53 8.76 3i16B1 ASN 218 HA -0.08 0.18 0.64 -0.75 4.76 4.74 3i16B1 ASN 218 HB2 -0.12 0.05 0.06 -0.04 2.88 2.82 3i16B1 ASN 218 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.66 3i16B1 ASN 218 HD21 0.13 0.08 -0.07 -0.04 7.03 7.14 3i16B1 ASN 218 HD22 0.19 -0.02 -0.09 -0.04 7.74 7.78 3i16B1 CYS 219 H -0.15 0.09 -0.01 -0.55 8.50 7.88 3i16B1 CYS 219 HA -0.12 -0.10 0.52 -0.75 4.58 4.13 3i16B1 CYS 219 HB2 -0.18 0.04 0.11 -0.04 2.97 2.90 3i16B1 CYS 219 HB3 -0.40 0.06 0.00 -0.04 2.97 2.59 3i16B1 TYR 220 H -0.11 -0.01 0.28 -0.55 8.29 7.90 3i16B1 TYR 220 HA 0.04 -0.06 0.45 -0.75 4.56 4.23 3i16B1 TYR 220 HB2 -0.01 0.29 0.30 -0.04 3.06 3.59 3i16B1 TYR 220 HB3 0.02 -0.17 0.28 -0.04 2.98 3.07 3i16B1 TYR 220 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.09 3i16B1 TYR 220 HE2 0.00 0.08 -0.09 -0.04 6.85 6.80 3i16B1 GLY 221 H 0.06 0.44 -0.22 -0.55 8.43 8.17 3i16B1 GLY 221 HA2 0.06 0.26 0.64 -0.51 4.01 4.46 3i16B1 GLY 221 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 3i16B1 GLU 222 H 0.04 -0.17 -0.07 -0.55 8.60 7.84 3i16B1 GLU 222 HA -0.18 0.05 0.29 -0.75 4.29 3.69 3i16B1 GLU 222 HB2 -0.03 -0.12 0.00 -0.04 2.09 1.91 3i16B1 GLU 222 HB3 -0.61 0.13 -0.05 -0.04 1.99 1.41 3i16B1 GLU 222 HG2 0.01 0.04 -0.07 -0.04 2.34 2.27 3i16B1 GLU 222 HG3 0.09 0.08 -0.03 -0.04 2.34 2.44 3i16B1 PHE 223 H -0.44 0.10 0.09 -0.55 8.34 7.54 3i16B1 PHE 223 HA -0.02 0.20 0.18 -0.75 4.62 4.22 3i16B1 PHE 223 HB2 -0.02 0.13 -0.11 -0.04 3.15 3.11 3i16B1 PHE 223 HB3 -0.03 0.03 0.06 -0.04 3.06 3.08 3i16B1 PHE 223 HD2 -0.06 0.07 -0.26 -0.04 7.28 6.99 3i16B1 PHE 223 HE2 -0.18 0.00 -0.08 -0.04 7.38 7.07 3i16B1 PHE 223 HZ -0.31 0.00 -0.06 -0.04 7.32 6.92 3i16B1 ASP 225 HA -0.00 -0.06 0.34 -0.75 4.63 4.15 3i16B1 ASP 225 HB2 -0.01 0.01 0.18 -0.04 2.71 2.85 3i16B1 ASP 225 HB3 -0.01 0.22 0.14 -0.04 2.70 3.01 3i16B1 THR 226 H -0.06 0.03 0.14 -0.55 8.28 7.83 3i16B1 THR 226 HA 0.09 0.17 0.57 -0.75 4.39 4.47 3i16B1 THR 226 HB -0.82 0.02 0.09 -0.04 4.32 3.57 3i16B1 THR 226 HG23 -0.20 0.01 0.07 -0.04 1.22 1.06 3i16B1 LYS 227 H -0.03 -0.03 -0.12 -0.55 8.42 7.68 3i16B1 LYS 227 HA 0.02 0.25 0.87 -0.75 4.32 4.70 3i16B1 LYS 227 HB2 -0.02 -0.11 -0.01 -0.04 1.87 1.68 3i16B1 LYS 227 HB3 0.00 0.07 -0.01 -0.04 1.79 1.81 3i16B1 LYS 227 HG2 -0.02 0.12 -0.05 -0.04 1.46 1.46 3i16B1 LYS 227 HG3 -0.07 -0.09 -0.12 -0.04 1.46 1.13 3i16B1 LYS 227 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.46 3i16B1 LYS 227 HD3 -0.01 0.07 -0.11 -0.04 1.68 1.59 3i16B1 LYS 227 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 3i16B1 LYS 227 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.98 3i16B1 GLU 228 H 0.04 0.17 0.13 -0.55 8.60 8.40 3i16B1 GLU 228 HA 0.03 0.25 0.74 -0.75 4.29 4.56 3i16B1 GLU 228 HB2 0.19 0.04 0.04 -0.04 2.09 2.32 3i16B1 GLU 228 HB3 0.26 -0.06 0.10 -0.04 1.99 2.25 3i16B1 GLU 228 HG2 -0.08 0.08 -0.37 -0.04 2.34 1.93 3i16B1 GLU 228 HG3 -0.23 0.02 -0.11 -0.04 2.34 1.98 3i16B1 PRO 229 HA 0.00 0.11 0.34 -0.51 4.44 4.38 3i16B1 PRO 229 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 3i16B1 PRO 229 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 3i16B1 PRO 229 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 3i16B1 PRO 229 HG3 -0.02 0.08 0.01 -0.04 2.03 2.06 3i16B1 PRO 229 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 3i16B1 PRO 229 HD3 0.03 0.22 0.16 -0.04 3.65 4.02 3i16B1 THR 230 H 0.09 0.11 -0.33 -0.55 8.28 7.61 3i16B1 THR 230 HA 0.04 0.13 0.46 -0.75 4.39 4.26 3i16B1 THR 230 HB 0.09 0.18 -0.05 -0.04 4.32 4.50 3i16B1 THR 230 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 3i16B1 ASP 231 H 0.06 0.32 -0.37 -0.55 8.40 7.86 3i16B1 ASP 231 HA 0.04 0.22 0.68 -0.75 4.63 4.82 3i16B1 ASP 231 HB2 0.03 0.03 0.10 -0.04 2.71 2.82 3i16B1 ASP 231 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 3i16B1 VAL 232 H 0.02 0.30 -0.36 -0.55 8.24 7.65 3i16B1 VAL 232 HA 0.01 0.23 0.86 -0.75 4.13 4.48 3i16B1 VAL 232 HB -0.00 -0.06 0.19 -0.04 2.12 2.21 3i16B1 VAL 232 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 3i16B1 VAL 232 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 3i16B1 GLY 233 H 0.02 0.23 -0.28 -0.55 8.43 7.86 3i16B1 GLY 233 HA2 0.02 0.05 0.21 -0.51 4.01 3.77 3i16B1 GLY 233 HA3 0.01 0.11 0.55 -0.51 4.01 4.17 3i16B1 ALA 234 H 0.01 0.32 0.00 -0.55 8.40 8.19 3i16B1 ALA 234 HA 0.01 0.07 0.49 -0.75 4.34 4.16 3i16B1 ALA 234 HB3 -0.00 -0.03 -0.20 -0.04 1.41 1.14 3i16B1 ASP 235 H 0.04 0.46 0.44 -0.55 8.40 8.80 3i16B1 ASP 235 HA 0.03 0.09 0.72 -0.75 4.63 4.71 3i16B1 ASP 235 HB2 0.04 0.03 0.15 -0.04 2.71 2.89 3i16B1 ASP 235 HB3 0.02 -0.11 0.15 -0.04 2.70 2.72 3i16B1 LEU 236 H 0.08 0.38 0.17 -0.55 8.37 8.45 3i16B1 LEU 236 HA 0.04 0.28 0.82 -0.75 4.35 4.73 3i16B1 LEU 236 HB2 0.03 0.02 -0.27 -0.04 1.64 1.39 3i16B1 LEU 236 HB3 0.18 -0.04 -0.07 -0.04 1.64 1.68 3i16B1 LEU 236 HG 0.17 -0.01 -0.22 -0.04 1.64 1.54 3i16B1 LEU 236 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.68 3i16B1 LEU 236 HD23 -0.28 -0.00 -0.13 -0.04 0.89 0.43 3i16B1 ILE 237 H 0.00 0.54 0.41 -0.55 8.25 8.66 3i16B1 ILE 237 HA -0.14 0.32 1.04 -0.75 4.18 4.64 3i16B1 ILE 237 HB -0.17 -0.05 0.15 -0.04 1.89 1.77 3i16B1 ILE 237 HG12 -0.18 0.18 0.05 -0.04 1.49 1.50 3i16B1 ILE 237 HG13 -0.24 -0.10 -0.22 -0.04 1.21 0.60 3i16B1 ILE 237 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.66 3i16B1 ILE 237 HD13 -0.56 -0.02 -0.09 -0.04 0.88 0.17 3i16B1 ALA 238 H -0.28 0.38 0.47 -0.55 8.40 8.43 3i16B1 ALA 238 HA -0.55 0.31 0.94 -0.75 4.34 4.28 3i16B1 ALA 238 HB3 -0.08 0.00 -0.06 -0.04 1.41 1.23 3i16B1 GLY 239 H -0.95 0.73 0.38 -0.55 8.43 8.05 3i16B1 GLY 239 HA2 -0.28 -0.02 0.55 -0.51 4.01 3.75 3i16B1 GLY 239 HA3 -0.30 0.05 0.31 -0.51 4.01 3.56 3i16B1 SER 240 H -0.07 0.07 0.19 -0.55 8.46 8.09 3i16B1 SER 240 HA -0.02 0.31 0.85 -0.75 4.49 4.88 3i16B1 SER 240 HB2 -0.07 -0.10 0.08 -0.04 3.95 3.82 3i16B1 SER 240 HB3 -0.10 -0.06 0.13 -0.04 3.93 3.86 3i16B1 LEU 241 H 0.10 0.76 -0.04 -0.55 8.37 8.65 3i16B1 LEU 241 HA 0.17 0.02 0.29 -0.75 4.35 4.08 3i16B1 LEU 241 HB2 0.12 0.19 -0.43 -0.04 1.64 1.48 3i16B1 LEU 241 HB3 0.13 0.04 -0.09 -0.04 1.64 1.68 3i16B1 LEU 241 HG 0.16 -0.09 -0.48 -0.04 1.64 1.18 3i16B1 LEU 241 HD13 0.09 0.05 -0.16 -0.04 0.93 0.87 3i16B1 LEU 241 HD23 0.26 -0.02 -0.38 -0.04 0.89 0.72 3i16B1 ILE 242 H 0.06 -0.00 -0.47 -0.55 8.25 7.29 3i16B1 ILE 242 HA 0.08 0.37 0.81 -0.75 4.18 4.69 3i16B1 ILE 242 HB 0.08 -0.00 0.02 -0.04 1.89 1.95 3i16B1 ILE 242 HG12 0.05 -0.14 -0.13 -0.04 1.49 1.24 3i16B1 ILE 242 HG13 0.05 -0.11 -0.21 -0.04 1.21 0.90 3i16B1 ILE 242 HG23 0.07 0.09 -0.39 -0.04 0.93 0.66 3i16B1 ILE 242 HD13 0.08 0.04 -0.22 -0.04 0.88 0.73 3i16B1 LYS 243 H 0.04 0.21 -0.43 -0.55 8.42 7.70 3i16B1 LYS 243 HA 0.05 0.00 0.62 -0.75 4.32 4.23 3i16B1 LYS 243 HB2 -0.11 0.00 0.15 -0.04 1.87 1.88 3i16B1 LYS 243 HB3 -0.22 0.00 0.19 -0.04 1.79 1.72 3i16B1 LYS 243 HG2 -0.24 0.00 -0.06 -0.04 1.46 1.12 3i16B1 LYS 243 HG3 -0.16 0.00 -0.13 -0.04 1.46 1.13 3i16B1 LYS 243 HD2 -0.50 -0.19 0.10 -0.04 1.69 1.07 3i16B1 LYS 243 HD3 -1.81 0.09 -0.00 -0.04 1.68 -0.09 3i16B1 LYS 243 HE2 -0.27 0.00 0.01 -0.04 2.99 2.69 3i16B1 LYS 243 HE3 -0.52 0.00 -0.02 -0.04 2.99 2.41 3i16B1 ASN 244 H 0.07 0.08 0.09 -0.55 8.53 8.23 3i16B1 ASN 244 HA 0.13 0.14 0.20 -0.75 4.76 4.48 3i16B1 ASN 244 HB2 0.11 -0.19 0.09 -0.04 2.88 2.85 3i16B1 ASN 244 HB3 0.18 0.27 -0.05 -0.04 2.79 3.15 3i16B1 ASN 244 HD21 0.15 0.23 -0.05 -0.04 7.03 7.31 3i16B1 ASN 244 HD22 0.12 0.55 -0.06 -0.04 7.74 8.31 3i16B1 ILE 245 H 0.12 -0.01 -0.17 -0.55 8.25 7.64 3i16B1 ILE 245 HA 0.25 0.19 0.19 -0.75 4.18 4.05 3i16B1 ILE 245 HB -0.01 -0.08 -0.02 -0.04 1.89 1.74 3i16B1 ILE 245 HG12 -0.03 0.02 -0.07 -0.04 1.49 1.37 3i16B1 ILE 245 HG13 0.16 0.10 0.03 -0.04 1.21 1.46 3i16B1 ILE 245 HG23 0.06 0.00 -0.29 -0.04 0.93 0.66 3i16B1 ILE 245 HD13 -0.45 -0.00 -0.10 -0.04 0.88 0.29 3i16B1 GLY 246 H 0.13 0.15 -0.48 -0.55 8.43 7.68 3i16B1 GLY 246 HA2 0.14 0.09 0.59 -0.51 4.01 4.32 3i16B1 GLY 246 HA3 0.12 0.41 0.32 -0.51 4.01 4.34 3i16B1 GLY 247 H 0.11 0.51 -0.23 -0.55 8.43 8.27 3i16B1 GLY 247 HA2 0.08 0.07 0.21 -0.51 4.01 3.86 3i16B1 GLY 247 HA3 0.07 0.20 0.19 -0.51 4.01 3.97 3i16B1 GLY 248 H 0.09 0.05 -0.47 -0.55 8.43 7.56 3i16B1 GLY 248 HA2 0.09 -0.08 0.13 -0.51 4.01 3.64 3i16B1 GLY 248 HA3 0.07 0.09 0.31 -0.51 4.01 3.96 3i16B1 ILE 249 H 0.07 0.43 -0.28 -0.55 8.25 7.91 3i16B1 ILE 249 HA 0.03 0.17 0.95 -0.75 4.18 4.58 3i16B1 ILE 249 HB 0.01 -0.08 0.06 -0.04 1.89 1.84 3i16B1 ILE 249 HG12 0.06 0.09 -0.02 -0.04 1.49 1.58 3i16B1 ILE 249 HG13 0.06 0.16 -0.08 -0.04 1.21 1.30 3i16B1 ILE 249 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.69 3i16B1 ILE 249 HD13 0.03 -0.05 -0.20 -0.04 0.88 0.61 3i16B1 ALA 250 H 0.08 0.30 0.17 -0.55 8.40 8.41 3i16B1 ALA 250 HA 0.08 0.04 0.53 -0.75 4.34 4.23 3i16B1 ALA 250 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 3i16B1 PRO 251 HA 0.06 0.13 0.52 -0.51 4.44 4.64 3i16B1 PRO 251 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 3i16B1 PRO 251 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 3i16B1 PRO 251 HG2 0.05 -0.01 0.05 -0.04 2.03 2.07 3i16B1 PRO 251 HG3 0.05 0.01 0.10 -0.04 2.03 2.14 3i16B1 PRO 251 HD2 0.07 0.06 0.26 -0.04 3.68 4.02 3i16B1 PRO 251 HD3 0.06 0.22 0.30 -0.04 3.65 4.19 3i16B1 THR 252 H 0.07 0.30 -0.08 -0.55 8.28 8.01 3i16B1 THR 252 HA 0.07 0.02 0.17 -0.75 4.39 3.90 3i16B1 THR 252 HB 0.02 0.19 0.04 -0.04 4.32 4.53 3i16B1 THR 252 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 3i16B1 GLY 253 H 0.10 0.22 0.07 -0.55 8.43 8.28 3i16B1 GLY 253 HA2 0.18 0.23 0.36 -0.51 4.01 4.27 3i16B1 GLY 253 HA3 0.14 0.15 0.68 -0.51 4.01 4.47 3i16B1 GLY 254 H 0.32 0.58 0.35 -0.55 8.43 9.13 3i16B1 GLY 254 HA2 0.04 -0.07 0.79 -0.51 4.01 4.26 3i16B1 GLY 254 HA3 -0.20 0.00 0.38 -0.51 4.01 3.69 3i16B1 TYR 255 H -0.26 0.50 0.34 -0.55 8.29 8.31 3i16B1 TYR 255 HA -0.09 0.45 1.04 -0.75 4.56 5.20 3i16B1 TYR 255 HB2 -0.13 0.08 -0.00 -0.04 3.06 2.97 3i16B1 TYR 255 HB3 -0.09 -0.01 -0.19 -0.04 2.98 2.66 3i16B1 TYR 255 HD2 -0.01 0.03 -0.43 -0.04 7.15 6.70 3i16B1 TYR 255 HE2 -0.33 -0.04 -0.27 -0.04 6.85 6.17 3i16B1 LEU 256 H 0.02 0.51 0.35 -0.55 8.37 8.70 3i16B1 LEU 256 HA -0.28 0.20 0.68 -0.75 4.35 4.20 3i16B1 LEU 256 HB2 -0.06 -0.06 0.07 -0.04 1.64 1.55 3i16B1 LEU 256 HB3 -0.07 0.08 0.12 -0.04 1.64 1.73 3i16B1 LEU 256 HG -0.29 -0.02 0.20 -0.04 1.64 1.49 3i16B1 LEU 256 HD13 -0.29 -0.03 -0.21 -0.04 0.93 0.36 3i16B1 LEU 256 HD23 -0.10 0.04 -0.07 -0.04 0.89 0.72 3i16B1 ALA 257 H -0.08 0.47 0.29 -0.55 8.40 8.53 3i16B1 ALA 257 HA 0.04 0.21 0.89 -0.75 4.34 4.72 3i16B1 ALA 257 HB3 -0.11 0.00 -0.07 -0.04 1.41 1.19 3i16B1 GLY 258 H 0.03 0.72 0.27 -0.55 8.43 8.91 3i16B1 GLY 258 HA2 0.03 0.09 0.28 -0.51 4.01 3.90 3i16B1 GLY 258 HA3 0.02 0.19 0.72 -0.51 4.01 4.43 3i16B1 THR 259 H 0.02 0.62 0.35 -0.55 8.28 8.72 3i16B1 THR 259 HA 0.02 0.03 0.57 -0.75 4.39 4.26 3i16B1 THR 259 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 3i16B1 THR 259 HG23 0.02 0.09 0.20 -0.04 1.22 1.48 3i16B1 LYS 260 H 0.01 0.20 0.21 -0.55 8.42 8.29 3i16B1 LYS 260 HA 0.00 0.09 0.38 -0.75 4.32 4.04 3i16B1 LYS 260 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 3i16B1 LYS 260 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 3i16B1 LYS 260 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.28 3i16B1 LYS 260 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 3i16B1 LYS 260 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 3i16B1 LYS 260 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3i16B1 LYS 260 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3i16B1 LYS 260 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3i16B1 ASP 261 H 0.01 0.10 -0.12 -0.55 8.40 7.84 3i16B1 ASP 261 HA 0.01 0.09 0.40 -0.75 4.63 4.38 3i16B1 ASP 261 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 3i16B1 ASP 261 HB3 0.01 0.01 0.05 -0.04 2.70 2.72 3i16B1 CYS 262 H -0.00 0.05 -0.24 -0.55 8.50 7.75 3i16B1 CYS 262 HA -0.03 0.15 0.37 -0.75 4.58 4.32 3i16B1 CYS 262 HB2 -0.01 0.04 0.04 -0.04 2.97 2.99 3i16B1 CYS 262 HB3 -0.05 0.01 -0.08 -0.04 2.97 2.81 3i16B1 ILE 263 H -0.02 0.50 -0.34 -0.55 8.25 7.84 3i16B1 ILE 263 HA -0.04 0.03 0.30 -0.75 4.18 3.71 3i16B1 ILE 263 HB -0.02 0.06 -0.05 -0.04 1.89 1.84 3i16B1 ILE 263 HG12 -0.01 0.07 -0.36 -0.04 1.49 1.15 3i16B1 ILE 263 HG13 0.01 -0.01 -0.56 -0.04 1.21 0.60 3i16B1 ILE 263 HG23 -0.03 -0.02 -0.35 -0.04 0.93 0.49 3i16B1 ILE 263 HD13 -0.01 -0.04 -0.43 -0.04 0.88 0.35 3i16B1 GLU 264 H -0.05 0.70 -0.07 -0.55 8.60 8.64 3i16B1 GLU 264 HA -0.24 -0.05 0.41 -0.75 4.29 3.65 3i16B1 GLU 264 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 3i16B1 GLU 264 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.82 3i16B1 GLU 264 HG2 -0.10 -0.08 0.02 -0.04 2.34 2.14 3i16B1 GLU 264 HG3 -0.05 0.05 0.06 -0.04 2.34 2.35 3i16B1 LYS 265 H -0.02 0.56 -0.20 -0.55 8.42 8.20 3i16B1 LYS 265 HA 0.19 -0.02 0.35 -0.75 4.32 4.08 3i16B1 LYS 265 HB2 -0.00 0.00 -0.01 -0.04 1.87 1.82 3i16B1 LYS 265 HB3 0.03 0.38 -0.18 -0.04 1.79 1.98 3i16B1 LYS 265 HG2 0.10 -0.05 0.02 -0.04 1.46 1.48 3i16B1 LYS 265 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 3i16B1 LYS 265 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.48 3i16B1 LYS 265 HD3 0.02 0.22 0.00 -0.04 1.68 1.88 3i16B1 LYS 265 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3i16B1 LYS 265 HE3 0.03 -0.11 -0.04 -0.04 2.99 2.82 3i16B1 THR 266 H -0.06 0.43 -0.33 -0.55 8.28 7.77 3i16B1 THR 266 HA -0.02 0.18 0.46 -0.75 4.39 4.26 3i16B1 THR 266 HB -0.04 0.05 0.05 -0.04 4.32 4.34 3i16B1 THR 266 HG23 0.02 -0.05 -0.36 -0.04 1.22 0.79 3i16B1 SER 267 H -0.15 0.59 -0.17 -0.55 8.46 8.18 3i16B1 SER 267 HA -0.11 -0.02 0.25 -0.75 4.49 3.85 3i16B1 SER 267 HB2 -0.22 -0.12 -0.04 -0.04 3.95 3.53 3i16B1 SER 267 HB3 -0.19 0.08 0.08 -0.04 3.93 3.86 3i16B1 TYR 268 H -0.23 0.47 -0.32 -0.55 8.29 7.66 3i16B1 TYR 268 HA -0.04 -0.07 0.30 -0.75 4.56 3.99 3i16B1 TYR 268 HB2 -0.02 0.25 -0.01 -0.04 3.06 3.23 3i16B1 TYR 268 HB3 -0.03 -0.06 -0.11 -0.04 2.98 2.74 3i16B1 TYR 268 HD2 -0.03 0.11 -0.05 -0.04 7.15 7.14 3i16B1 TYR 268 HE2 -0.02 -0.01 -0.20 -0.04 6.85 6.58 3i16B1 ARG 269 H 0.04 0.35 -0.38 -0.55 8.46 7.92 3i16B1 ARG 269 HA -0.00 0.14 0.66 -0.75 4.34 4.39 3i16B1 ARG 269 HB2 0.04 0.04 -0.05 -0.04 1.90 1.89 3i16B1 ARG 269 HB3 0.04 0.15 0.15 -0.04 1.80 2.10 3i16B1 ARG 269 HG2 0.10 -0.06 0.00 -0.04 1.67 1.67 3i16B1 ARG 269 HG3 0.06 -0.06 -0.33 -0.04 1.67 1.30 3i16B1 ARG 269 HD2 -0.11 0.07 0.05 -0.04 3.22 3.19 3i16B1 ARG 269 HD3 -0.17 0.02 -0.06 -0.04 3.22 2.98 3i16B1 LEU 270 H -0.01 0.40 -0.06 -0.55 8.37 8.15 3i16B1 LEU 270 HA -0.02 -0.03 0.40 -0.75 4.35 3.95 3i16B1 LEU 270 HB2 -0.16 -0.08 -0.04 -0.04 1.64 1.33 3i16B1 LEU 270 HB3 -0.16 0.06 0.03 -0.04 1.64 1.53 3i16B1 LEU 270 HG -0.29 0.08 -0.32 -0.04 1.64 1.07 3i16B1 LEU 270 HD13 -0.73 -0.03 -0.14 -0.04 0.93 -0.01 3i16B1 LEU 270 HD23 -0.57 -0.04 -0.15 -0.04 0.89 0.09 3i16B1 THR 271 H -0.05 0.39 -0.33 -0.55 8.28 7.75 3i16B1 THR 271 HA -0.04 0.12 0.71 -0.75 4.39 4.43 3i16B1 THR 271 HB -0.04 -0.08 0.11 -0.04 4.32 4.27 3i16B1 THR 271 HG23 -0.14 0.01 -0.13 -0.04 1.22 0.91 3i16B1 VAL 272 H 0.03 0.03 0.21 -0.55 8.24 7.96 3i16B1 VAL 272 HA 0.02 0.45 0.81 -0.75 4.13 4.65 3i16B1 VAL 272 HB -0.01 0.08 0.10 -0.04 2.12 2.25 3i16B1 VAL 272 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 3i16B1 VAL 272 HG23 0.00 -0.05 -0.09 -0.04 0.95 0.77 3i16B1 PRO 273 HA -0.49 -0.03 0.57 -0.51 4.44 3.98 3i16B1 PRO 273 HB2 -0.12 0.00 0.10 -0.04 2.28 2.22 3i16B1 PRO 273 HB3 -0.26 0.02 0.10 -0.04 2.02 1.84 3i16B1 PRO 273 HG2 -0.07 0.05 0.10 -0.04 2.03 2.06 3i16B1 PRO 273 HG3 -0.09 0.09 0.08 -0.04 2.03 2.06 3i16B1 PRO 273 HD2 -0.03 0.07 0.26 -0.04 3.68 3.95 3i16B1 PRO 273 HD3 0.01 0.47 0.18 -0.04 3.65 4.28 3i16B1 GLY 274 H -0.44 0.13 0.16 -0.55 8.43 7.73 3i16B1 GLY 274 HA2 -0.06 -0.00 0.33 -0.51 4.01 3.77 3i16B1 GLY 274 HA3 -0.05 0.15 0.49 -0.51 4.01 4.09 3i16B1 ILE 275 H 0.13 0.42 -0.34 -0.55 8.25 7.91 3i16B1 ILE 275 HA 0.05 0.14 0.84 -0.75 4.18 4.46 3i16B1 ILE 275 HB 0.03 -0.03 0.15 -0.04 1.89 2.00 3i16B1 ILE 275 HG12 0.00 0.09 -0.23 -0.04 1.49 1.31 3i16B1 ILE 275 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.08 3i16B1 ILE 275 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.76 3i16B1 ILE 275 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.76 3i16B1 GLY 276 H 0.19 0.43 0.18 -0.55 8.43 8.68 3i16B1 GLY 276 HA2 -0.15 0.18 -0.11 -0.51 4.01 3.42 3i16B1 GLY 276 HA3 -0.28 -0.03 0.27 -0.51 4.01 3.45 3i16B1 GLY 277 H -0.17 0.09 0.16 -0.55 8.43 7.96 3i16B1 GLY 277 HA2 -0.14 0.18 0.43 -0.51 4.01 3.97 3i16B1 GLY 277 HA3 -0.11 -0.03 0.33 -0.51 4.01 3.69 3i16B1 GLU 278 H -0.03 0.45 -0.20 -0.55 8.60 8.27 3i16B1 GLU 278 HA 0.01 0.01 0.38 -0.75 4.29 3.94 3i16B1 GLU 278 HB2 0.06 0.13 0.05 -0.04 2.09 2.29 3i16B1 GLU 278 HB3 0.15 -0.11 0.03 -0.04 1.99 2.02 3i16B1 GLU 278 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 3i16B1 GLU 278 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 3i16B1 CYS 279 H -0.09 0.24 -0.24 -0.55 8.50 7.86 3i16B1 CYS 279 HA -0.23 0.21 0.86 -0.75 4.58 4.67 3i16B1 CYS 279 HB2 -0.15 0.01 0.00 -0.04 2.97 2.79 3i16B1 CYS 279 HB3 -0.18 -0.04 0.01 -0.04 2.97 2.72 3i16B1 GLY 280 H -0.13 0.54 0.02 -0.55 8.43 8.31 3i16B1 GLY 280 HA2 -0.12 -0.04 0.32 -0.51 4.01 3.66 3i16B1 GLY 280 HA3 -0.30 0.18 0.67 -0.51 4.01 4.05 3i16B1 SER 281 H -0.10 0.18 -0.00 -0.55 8.46 7.99 3i16B1 SER 281 HA -0.11 0.02 0.50 -0.75 4.49 4.15 3i16B1 SER 281 HB2 -0.20 -0.01 -0.33 -0.04 3.95 3.37 3i16B1 SER 281 HB3 -0.12 0.05 -0.38 -0.04 3.93 3.44 3i16B1 THR 282 H -0.16 0.02 0.09 -0.55 8.28 7.69 3i16B1 THR 282 HA -0.25 0.34 0.83 -0.75 4.39 4.55 3i16B1 THR 282 HB 0.05 -0.00 0.17 -0.04 4.32 4.50 3i16B1 THR 282 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 3i16B1 PHE 283 H -0.48 0.14 -0.15 -0.55 8.34 7.30 3i16B1 PHE 283 HA -0.00 0.07 0.30 -0.75 4.62 4.24 3i16B1 PHE 283 HB2 -0.02 0.10 -0.20 -0.04 3.15 2.99 3i16B1 PHE 283 HB3 -0.02 0.05 0.11 -0.04 3.06 3.16 3i16B1 PHE 283 HD2 -0.08 0.01 -0.16 -0.04 7.28 7.01 3i16B1 PHE 283 HE2 -0.43 -0.03 -0.10 -0.04 7.38 6.77 3i16B1 PHE 283 HZ -0.27 0.02 -0.07 -0.04 7.32 6.95 3i16B1 GLY 284 H 0.05 -0.05 -0.29 -0.55 8.43 7.60 3i16B1 GLY 284 HA2 0.07 0.05 0.40 -0.51 4.01 4.02 3i16B1 GLY 284 HA3 0.08 0.11 0.52 -0.51 4.01 4.21 3i16B1 VAL 285 H 0.13 0.51 -0.07 -0.55 8.24 8.26 3i16B1 VAL 285 HA 0.07 0.22 0.93 -0.75 4.13 4.60 3i16B1 VAL 285 HB 0.08 -0.02 0.16 -0.04 2.12 2.30 3i16B1 VAL 285 HG13 0.08 0.06 -0.11 -0.04 0.97 0.95 3i16B1 VAL 285 HG23 0.14 0.07 -0.06 -0.04 0.95 1.06 3i16B1 VAL 286 H 0.12 0.08 -0.09 -0.55 8.24 7.80 3i16B1 VAL 286 HA 0.09 0.11 0.30 -0.75 4.13 3.88 3i16B1 VAL 286 HB 0.13 -0.10 0.10 -0.04 2.12 2.21 3i16B1 VAL 286 HG13 0.30 0.01 0.03 -0.04 0.97 1.26 3i16B1 VAL 286 HG23 0.15 -0.01 -0.09 -0.04 0.95 0.96 3i16B1 ARG 287 H 0.13 0.10 -0.20 -0.55 8.46 7.93 3i16B1 ARG 287 HA 0.13 0.07 0.31 -0.75 4.34 4.09 3i16B1 ARG 287 HB2 -0.16 -0.02 0.08 -0.04 1.90 1.75 3i16B1 ARG 287 HB3 -0.12 0.03 0.02 -0.04 1.80 1.69 3i16B1 ARG 287 HG2 -0.42 0.00 -0.16 -0.04 1.67 1.06 3i16B1 ARG 287 HG3 -1.71 -0.01 0.03 -0.04 1.67 -0.07 3i16B1 ARG 287 HD2 -0.60 -0.01 -0.03 -0.04 3.22 2.54 3i16B1 ARG 287 HD3 -0.44 0.00 0.01 -0.04 3.22 2.75 3i16B1 SER 288 H 0.04 0.14 -0.36 -0.55 8.46 7.74 3i16B1 SER 288 HA 0.02 0.02 0.25 -0.75 4.49 4.02 3i16B1 SER 288 HB2 0.04 0.09 -0.01 -0.04 3.95 4.02 3i16B1 SER 288 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 3i16B1 TYR 290 HA 0.26 -0.07 0.30 -0.75 4.56 4.30 3i16B1 TYR 290 HB2 0.23 0.09 0.14 -0.04 3.06 3.47 3i16B1 TYR 290 HB3 0.50 -0.04 -0.09 -0.04 2.98 3.30 3i16B1 TYR 290 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.03 3i16B1 TYR 290 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 3i16B1 GLN 291 H 0.20 0.74 -0.33 -0.55 8.47 8.53 3i16B1 GLN 291 HA 0.14 -0.01 0.33 -0.75 4.36 4.07 3i16B1 GLN 291 HB2 -0.03 0.06 0.05 -0.04 2.15 2.20 3i16B1 GLN 291 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 3i16B1 GLN 291 HG2 0.04 -0.00 -0.08 -0.04 2.40 2.31 3i16B1 GLN 291 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.32 3i16B1 GLN 291 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.83 3i16B1 GLN 291 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 3i16B1 GLY 292 H 0.14 0.56 0.10 -0.55 8.43 8.69 3i16B1 GLY 292 HA2 0.09 0.03 0.34 -0.51 4.01 3.96 3i16B1 GLY 292 HA3 0.12 0.15 0.25 -0.51 4.01 4.01 3i16B1 LEU 293 H 0.22 0.17 -0.18 -0.55 8.37 8.04 3i16B1 LEU 293 HA 0.11 0.15 0.46 -0.75 4.35 4.31 3i16B1 LEU 293 HB2 0.18 -0.04 0.09 -0.04 1.64 1.83 3i16B1 LEU 293 HB3 0.34 0.17 0.12 -0.04 1.64 2.23 3i16B1 LEU 293 HG 0.19 0.03 -0.26 -0.04 1.64 1.55 3i16B1 LEU 293 HD13 -0.13 -0.03 0.02 -0.04 0.93 0.75 3i16B1 LEU 293 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.74 3i16B1 PHE 294 H 0.33 0.46 -0.27 -0.55 8.34 8.31 3i16B1 PHE 294 HA -0.08 0.01 0.37 -0.75 4.62 4.18 3i16B1 PHE 294 HB2 -0.25 0.03 0.07 -0.04 3.15 2.95 3i16B1 PHE 294 HB3 -0.10 0.13 0.09 -0.04 3.06 3.14 3i16B1 PHE 294 HD2 -0.39 0.02 -0.11 -0.04 7.28 6.76 3i16B1 PHE 294 HE2 -0.21 -0.04 -0.01 -0.04 7.38 7.08 3i16B1 PHE 294 HZ -0.17 -0.03 -0.00 -0.04 7.32 7.08 3i16B1 LEU 295 H 0.09 0.41 -0.21 -0.55 8.37 8.12 3i16B1 LEU 295 HA -0.13 0.05 0.69 -0.75 4.35 4.20 3i16B1 LEU 295 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 3i16B1 LEU 295 HB3 0.01 -0.09 0.14 -0.04 1.64 1.66 3i16B1 LEU 295 HG 0.10 0.06 0.02 -0.04 1.64 1.78 3i16B1 LEU 295 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3i16B1 LEU 295 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 3i16B1 ALA 296 H -0.09 0.38 -0.43 -0.55 8.40 7.72 3i16B1 ALA 296 HA 0.00 -0.09 0.22 -0.75 4.34 3.72 3i16B1 ALA 296 HB3 0.07 0.03 -0.01 -0.04 1.41 1.45 3i16B1 PRO 297 HA -0.40 0.06 0.44 -0.51 4.44 4.03 3i16B1 PRO 297 HB2 -0.33 0.01 -0.04 -0.04 2.28 1.88 3i16B1 PRO 297 HB3 -0.36 -0.01 -0.06 -0.04 2.02 1.55 3i16B1 PRO 297 HG2 -0.58 0.08 -0.06 -0.04 2.03 1.43 3i16B1 PRO 297 HG3 -1.40 -0.01 -0.05 -0.04 2.03 0.54 3i16B1 PRO 297 HD2 -0.47 0.24 -0.23 -0.04 3.68 3.17 3i16B1 PRO 297 HD3 -0.88 0.17 0.06 -0.04 3.65 2.96 3i16B1 HIS 298 H -0.10 0.22 -0.29 -0.55 8.41 7.70 3i16B1 HIS 298 HA -0.10 0.03 0.50 -0.75 4.63 4.31 3i16B1 HIS 298 HB2 -0.15 -0.04 0.10 -0.04 3.26 3.13 3i16B1 HIS 298 HB3 -0.11 0.14 0.21 -0.04 3.20 3.39 3i16B1 HIS 298 HD2 -0.03 0.06 -0.12 -0.04 6.97 6.84 3i16B1 HIS 298 HE1 -0.03 -0.05 0.02 -0.04 7.75 7.64 3i16B1 ILE 299 H 0.06 0.58 0.12 -0.55 8.25 8.46 3i16B1 ILE 299 HA 0.05 0.06 0.36 -0.75 4.18 3.90 3i16B1 ILE 299 HB 0.06 -0.04 -0.01 -0.04 1.89 1.86 3i16B1 ILE 299 HG12 0.09 0.10 0.11 -0.04 1.49 1.75 3i16B1 ILE 299 HG13 0.06 0.14 -0.02 -0.04 1.21 1.35 3i16B1 ILE 299 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 3i16B1 ILE 299 HD13 0.12 -0.03 0.08 -0.04 0.88 1.01 3i16B1 SER 300 H 0.02 0.61 -0.24 -0.55 8.46 8.29 3i16B1 SER 300 HA 0.08 -0.14 0.32 -0.75 4.49 4.00 3i16B1 SER 300 HB2 0.08 0.24 0.10 -0.04 3.95 4.33 3i16B1 SER 300 HB3 0.12 -0.03 0.10 -0.04 3.93 4.08 3i16B1 GLU 302 HA -0.10 -0.18 0.30 -0.75 4.29 3.56 3i16B1 GLU 302 HB2 0.01 0.31 0.03 -0.04 2.09 2.39 3i16B1 GLU 302 HB3 0.06 -0.29 -0.27 -0.04 1.99 1.45 3i16B1 GLU 302 HG2 -0.31 0.26 0.03 -0.04 2.34 2.29 3i16B1 GLU 302 HG3 0.04 0.11 0.07 -0.04 2.34 2.52 3i16B1 ALA 303 H 0.02 0.63 -0.74 -0.55 8.40 7.75 3i16B1 ALA 303 HA 0.07 0.04 0.23 -0.75 4.34 3.92 3i16B1 ALA 303 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 3i16B1 LEU 304 H -0.01 0.58 0.32 -0.55 8.37 8.71 3i16B1 LEU 304 HA 0.02 0.07 0.48 -0.75 4.35 4.17 3i16B1 LEU 304 HB2 -0.00 0.11 0.08 -0.04 1.64 1.79 3i16B1 LEU 304 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.51 3i16B1 LEU 304 HG -0.01 -0.06 -0.14 -0.04 1.64 1.38 3i16B1 LEU 304 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3i16B1 LEU 304 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 3i16B1 LYS 305 H -0.17 0.22 -0.26 -0.55 8.42 7.66 3i16B1 LYS 305 HA -0.39 0.02 0.45 -0.75 4.32 3.65 3i16B1 LYS 305 HB2 -0.42 0.15 0.11 -0.04 1.87 1.66 3i16B1 LYS 305 HB3 -1.40 -0.04 0.01 -0.04 1.79 0.32 3i16B1 LYS 305 HG2 -1.84 -0.03 0.02 -0.04 1.46 -0.43 3i16B1 LYS 305 HG3 -0.58 0.02 -0.01 -0.04 1.46 0.85 3i16B1 LYS 305 HD2 -0.55 0.05 0.04 -0.04 1.69 1.19 3i16B1 LYS 305 HD3 -1.13 -0.04 0.01 -0.04 1.68 0.47 3i16B1 LYS 305 HE2 -0.52 -0.05 0.03 -0.04 2.99 2.41 3i16B1 LYS 305 HE3 -0.35 0.07 -0.02 -0.04 2.99 2.64 3i16B1 GLY 306 H 0.15 0.45 -0.28 -0.55 8.43 8.21 3i16B1 GLY 306 HA2 0.33 -0.03 0.42 -0.51 4.01 4.22 3i16B1 GLY 306 HA3 0.15 0.13 0.30 -0.51 4.01 4.08 3i16B1 ALA 307 H 0.08 0.47 -0.11 -0.55 8.40 8.29 3i16B1 ALA 307 HA 0.08 0.01 0.45 -0.75 4.34 4.12 3i16B1 ALA 307 HB3 0.04 0.07 0.05 -0.04 1.41 1.53 3i16B1 ILE 308 H 0.12 0.51 -0.14 -0.55 8.25 8.19 3i16B1 ILE 308 HA 0.14 0.03 0.40 -0.75 4.18 3.99 3i16B1 ILE 308 HB 0.34 0.03 0.15 -0.04 1.89 2.37 3i16B1 ILE 308 HG12 0.11 0.03 0.04 -0.04 1.49 1.63 3i16B1 ILE 308 HG13 0.08 0.16 0.07 -0.04 1.21 1.48 3i16B1 ILE 308 HG23 0.27 -0.02 0.00 -0.04 0.93 1.14 3i16B1 ILE 308 HD13 0.10 -0.04 -0.07 -0.04 0.88 0.82 3i16B1 LEU 309 H 0.31 0.61 -0.09 -0.55 8.37 8.66 3i16B1 LEU 309 HA 0.19 -0.02 0.47 -0.75 4.35 4.24 3i16B1 LEU 309 HB2 0.54 -0.03 0.08 -0.04 1.64 2.19 3i16B1 LEU 309 HB3 0.36 0.14 0.14 -0.04 1.64 2.24 3i16B1 LEU 309 HG 0.19 0.02 -0.35 -0.04 1.64 1.46 3i16B1 LEU 309 HD13 0.25 -0.03 0.03 -0.04 0.93 1.15 3i16B1 LEU 309 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 3i16B1 CYS 310 H 0.15 0.60 -0.21 -0.55 8.50 8.50 3i16B1 CYS 310 HA 0.12 -0.04 0.40 -0.75 4.58 4.30 3i16B1 CYS 310 HB2 0.12 0.04 0.09 -0.04 2.97 3.18 3i16B1 CYS 310 HB3 0.09 0.12 0.16 -0.04 2.97 3.31 3i16B1 SER 311 H 0.09 0.62 -0.15 -0.55 8.46 8.48 3i16B1 SER 311 HA 0.04 -0.02 0.33 -0.75 4.49 4.08 3i16B1 SER 311 HB2 0.05 0.05 0.08 -0.04 3.95 4.09 3i16B1 SER 311 HB3 0.12 0.10 0.17 -0.04 3.93 4.28 3i16B1 ARG 312 H 0.08 0.48 -0.08 -0.55 8.46 8.39 3i16B1 ARG 312 HA -0.01 -0.02 0.45 -0.75 4.34 4.00 3i16B1 ARG 312 HB2 -0.15 -0.08 0.13 -0.04 1.90 1.76 3i16B1 ARG 312 HB3 -0.07 0.06 0.17 -0.04 1.80 1.92 3i16B1 ARG 312 HG2 -0.47 0.01 0.01 -0.04 1.67 1.17 3i16B1 ARG 312 HG3 -0.19 -0.00 -0.13 -0.04 1.67 1.31 3i16B1 ARG 312 HD2 -0.16 0.02 0.09 -0.04 3.22 3.13 3i16B1 ARG 312 HD3 -0.59 -0.10 0.03 -0.04 3.22 2.52 3i16B1 ILE 313 H 0.06 0.69 -0.03 -0.55 8.25 8.41 3i16B1 ILE 313 HA 0.04 -0.01 0.26 -0.75 4.18 3.70 3i16B1 ILE 313 HB 0.11 0.02 0.07 -0.04 1.89 2.05 3i16B1 ILE 313 HG12 0.11 -0.04 -0.00 -0.04 1.49 1.52 3i16B1 ILE 313 HG13 0.09 0.01 -0.27 -0.04 1.21 0.99 3i16B1 ILE 313 HG23 0.12 0.03 0.05 -0.04 0.93 1.09 3i16B1 ILE 313 HD13 0.18 -0.00 -0.08 -0.04 0.88 0.94 3i16B1 GLU 315 HA 0.06 0.18 0.39 -0.75 4.29 4.16 3i16B1 GLU 315 HB2 0.06 0.07 0.18 -0.04 2.09 2.35 3i16B1 GLU 315 HB3 0.02 0.03 0.16 -0.04 1.99 2.17 3i16B1 GLU 315 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.13 3i16B1 GLU 315 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 3i16B1 LEU 316 H 0.01 0.72 -0.51 -0.55 8.37 8.04 3i16B1 LEU 316 HA -0.02 -0.04 0.44 -0.75 4.35 3.98 3i16B1 LEU 316 HB2 0.00 0.13 0.14 -0.04 1.64 1.87 3i16B1 LEU 316 HB3 -0.01 -0.11 0.05 -0.04 1.64 1.53 3i16B1 LEU 316 HG -0.06 0.17 0.04 -0.04 1.64 1.75 3i16B1 LEU 316 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 3i16B1 LEU 316 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 3i16B1 ALA 317 H 0.05 0.53 0.35 -0.55 8.40 8.79 3i16B1 ALA 317 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 3i16B1 ALA 317 HB3 0.17 -0.01 0.02 -0.04 1.41 1.55 3i16B1 GLY 318 H -0.09 0.23 -0.40 -0.55 8.43 7.63 3i16B1 GLY 318 HA2 -0.14 0.05 0.22 -0.51 4.01 3.63 3i16B1 GLY 318 HA3 -0.31 0.11 0.85 -0.51 4.01 4.16 3i16B1 PHE 319 H -0.06 0.07 0.01 -0.55 8.34 7.81 3i16B1 PHE 319 HA -0.06 0.15 0.81 -0.75 4.62 4.77 3i16B1 PHE 319 HB2 -0.16 0.03 -0.07 -0.04 3.15 2.92 3i16B1 PHE 319 HB3 -0.28 0.09 -0.02 -0.04 3.06 2.81 3i16B1 PHE 319 HD2 -0.04 0.07 -0.09 -0.04 7.28 7.18 3i16B1 PHE 319 HE2 0.15 -0.01 -0.10 -0.04 7.38 7.38 3i16B1 PHE 319 HZ 0.15 0.02 -0.11 -0.04 7.32 7.33 3i16B1 GLU 320 H 0.09 0.20 0.22 -0.55 8.60 8.57 3i16B1 GLU 320 HA 0.12 0.10 0.64 -0.75 4.29 4.39 3i16B1 GLU 320 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 3i16B1 GLU 320 HB3 0.34 -0.01 0.02 -0.04 1.99 2.30 3i16B1 GLU 320 HG2 0.09 0.02 0.05 -0.04 2.34 2.46 3i16B1 GLU 320 HG3 0.04 0.05 0.07 -0.04 2.34 2.45 3i16B1 VAL 321 H 0.15 0.21 0.13 -0.55 8.24 8.18 3i16B1 VAL 321 HA 0.11 0.21 0.87 -0.75 4.13 4.57 3i16B1 VAL 321 HB -0.02 0.10 0.14 -0.04 2.12 2.30 3i16B1 VAL 321 HG13 0.02 0.09 -0.17 -0.04 0.97 0.87 3i16B1 VAL 321 HG23 0.04 -0.00 0.03 -0.04 0.95 0.97 3i16B1 PRO 323 HA -0.21 -0.06 0.72 -0.51 4.44 4.38 3i16B1 PRO 323 HB2 -0.08 0.04 0.05 -0.04 2.28 2.25 3i16B1 PRO 323 HB3 -0.12 -0.09 0.11 -0.04 2.02 1.88 3i16B1 PRO 323 HG2 -0.05 0.11 -0.07 -0.04 2.03 1.98 3i16B1 PRO 323 HG3 -0.07 -0.08 0.05 -0.04 2.03 1.89 3i16B1 PRO 323 HD2 -0.07 0.04 0.21 -0.04 3.68 3.81 3i16B1 PRO 323 HD3 -0.11 -0.05 0.14 -0.04 3.65 3.59 3i16B1 LYS 324 H -0.08 0.01 0.10 -0.55 8.42 7.89 3i16B1 LYS 324 HA 0.03 0.23 0.51 -0.75 4.32 4.35 3i16B1 LYS 324 HB2 -0.07 -0.07 0.05 -0.04 1.87 1.74 3i16B1 LYS 324 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 3i16B1 LYS 324 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.41 3i16B1 LYS 324 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 3i16B1 TYR 325 H 0.29 0.19 0.10 -0.55 8.29 8.32 3i16B1 TYR 325 HA 0.02 0.15 0.30 -0.75 4.56 4.27 3i16B1 TYR 325 HB2 0.02 0.05 0.12 -0.04 3.06 3.21 3i16B1 TYR 325 HB3 0.01 0.04 0.11 -0.04 2.98 3.11 3i16B1 TYR 325 HD2 -0.02 -0.02 -0.04 -0.04 7.15 7.03 3i16B1 TYR 325 HE2 -0.03 0.07 -0.01 -0.04 6.85 6.83 3i16B1 ASP 326 H -0.53 -0.02 -0.35 -0.55 8.40 6.96 3i16B1 ASP 326 HA -0.28 0.25 0.84 -0.75 4.63 4.68 3i16B1 ASP 326 HB2 -0.34 -0.01 0.15 -0.04 2.71 2.47 3i16B1 ASP 326 HB3 -1.11 0.04 -0.03 -0.04 2.70 1.56 3i16B1 GLU 327 H -0.12 0.42 -0.26 -0.55 8.60 8.09 3i16B1 GLU 327 HA -0.09 0.11 0.82 -0.75 4.29 4.37 3i16B1 GLU 327 HB2 -0.07 0.11 -0.02 -0.04 2.09 2.07 3i16B1 GLU 327 HB3 -0.07 -0.00 0.09 -0.04 1.99 1.96 3i16B1 GLU 327 HG2 -0.10 0.03 -0.08 -0.04 2.34 2.16 3i16B1 GLU 327 HG3 -0.10 -0.07 -0.01 -0.04 2.34 2.12 3i16B1 LYS 328 H -0.05 0.06 0.15 -0.55 8.42 8.02 3i16B1 LYS 328 HA -0.03 0.00 0.48 -0.75 4.32 4.02 3i16B1 LYS 328 HB2 -0.04 0.00 0.16 -0.04 1.87 1.95 3i16B1 LYS 328 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 3i16B1 LYS 328 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.37 3i16B1 LYS 328 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 3i16B1 LYS 328 HD2 -0.03 -0.08 0.00 -0.04 1.69 1.54 3i16B1 LYS 328 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 3i16B1 LYS 328 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 3i16B1 LYS 328 HE3 -0.04 0.00 0.06 -0.04 2.99 2.98 3i16B1 ARG 329 H -0.02 0.21 0.21 -0.55 8.46 8.30 3i16B1 ARG 329 HA -0.03 0.10 0.88 -0.75 4.34 4.54 3i16B1 ARG 329 HB2 -0.01 0.01 0.12 -0.04 1.90 1.99 3i16B1 ARG 329 HB3 -0.01 0.11 0.11 -0.04 1.80 1.97 3i16B1 ARG 329 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.54 3i16B1 ARG 329 HG3 -0.02 0.08 -0.25 -0.04 1.67 1.43 3i16B1 ARG 329 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 3i16B1 ARG 329 HD3 0.01 0.05 -0.01 -0.04 3.22 3.22 3i16B1 SER 330 H -0.01 0.09 0.14 -0.55 8.46 8.13 3i16B1 SER 330 HA -0.00 0.25 0.82 -0.75 4.49 4.80 3i16B1 SER 330 HB2 -0.02 -0.09 -0.39 -0.04 3.95 3.41 3i16B1 SER 330 HB3 -0.01 -0.05 -0.27 -0.04 3.93 3.57 3i16B1 ASP 331 H 0.00 0.19 0.12 -0.55 8.40 8.16 3i16B1 ASP 331 HA 0.06 0.40 0.39 -0.75 4.63 4.73 3i16B1 ASP 331 HB2 0.09 -0.09 0.13 -0.04 2.71 2.79 3i16B1 ASP 331 HB3 0.05 0.11 -0.19 -0.04 2.70 2.63 3i16B1 ILE 332 H 0.05 0.13 0.22 -0.55 8.25 8.10 3i16B1 ILE 332 HA 0.02 0.24 0.73 -0.75 4.18 4.42 3i16B1 ILE 332 HB 0.05 0.00 0.12 -0.04 1.89 2.02 3i16B1 ILE 332 HG12 0.22 -0.08 0.15 -0.04 1.49 1.74 3i16B1 ILE 332 HG13 -0.06 0.03 -0.12 -0.04 1.21 1.01 3i16B1 ILE 332 HG23 0.09 0.05 0.03 -0.04 0.93 1.05 3i16B1 ILE 332 HD13 0.20 -0.03 0.04 -0.04 0.88 1.05 3i16B1 ILE 333 H -0.07 -0.06 -0.24 -0.55 8.25 7.33 3i16B1 ILE 333 HA -0.06 0.31 0.60 -0.75 4.18 4.28 3i16B1 ILE 333 HB -0.05 -0.09 0.07 -0.04 1.89 1.77 3i16B1 ILE 333 HG12 -0.46 0.13 -0.12 -0.04 1.49 0.99 3i16B1 ILE 333 HG13 -0.51 -0.16 0.00 -0.04 1.21 0.50 3i16B1 ILE 333 HG23 0.12 0.02 -0.17 -0.04 0.93 0.85 3i16B1 ILE 333 HD13 -0.40 -0.03 -0.04 -0.04 0.88 0.37 3i16B1 GLN 334 H 0.04 0.77 0.44 -0.55 8.47 9.18 3i16B1 GLN 334 HA -0.02 0.16 0.93 -0.75 4.36 4.68 3i16B1 GLN 334 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 3i16B1 GLN 334 HB3 0.04 -0.02 0.21 -0.04 2.02 2.21 3i16B1 GLN 334 HG2 0.03 0.01 -0.05 -0.04 2.40 2.34 3i16B1 GLN 334 HG3 -0.02 -0.04 -0.32 -0.04 2.39 1.96 3i16B1 GLN 334 HE21 -0.07 0.37 0.21 -0.04 6.97 7.44 3i16B1 GLN 334 HE22 -0.06 0.15 0.13 -0.04 7.69 7.87 3i16B1 SER 335 H -0.09 0.21 0.21 -0.55 8.46 8.24 3i16B1 SER 335 HA -0.19 0.00 1.02 -0.75 4.49 4.57 3i16B1 SER 335 HB2 -0.23 0.00 0.04 -0.04 3.95 3.72 3i16B1 SER 335 HB3 -0.06 0.00 0.01 -0.04 3.93 3.83 3i16B1 ILE 336 H -0.19 0.56 0.34 -0.55 8.25 8.41 3i16B1 ILE 336 HA -0.10 0.00 0.93 -0.75 4.18 4.26 3i16B1 ILE 336 HB -0.70 -0.12 0.11 -0.04 1.89 1.14 3i16B1 ILE 336 HG12 -0.22 0.00 -0.27 -0.04 1.49 0.96 3i16B1 ILE 336 HG13 -0.19 0.00 -0.40 -0.04 1.21 0.58 3i16B1 ILE 336 HG23 -1.03 -0.01 -0.21 -0.04 0.93 -0.35 3i16B1 ILE 336 HD13 -0.47 -0.01 -0.14 -0.04 0.88 0.22 3i16B1 LYS 337 H 0.00 0.71 0.18 -0.55 8.42 8.76 3i16B1 LYS 337 HA -0.23 0.07 0.69 -0.75 4.32 4.09 3i16B1 LYS 337 HB2 -0.97 -0.04 -0.01 -0.04 1.87 0.81 3i16B1 LYS 337 HB3 -0.25 0.00 0.17 -0.04 1.79 1.67 3i16B1 LYS 337 HG2 -0.21 0.02 -0.16 -0.04 1.46 1.07 3i16B1 LYS 337 HG3 -0.38 -0.00 -0.09 -0.04 1.46 0.95 3i16B1 LYS 337 HD2 -0.43 0.00 -0.01 -0.04 1.69 1.21 3i16B1 LYS 337 HD3 -0.37 -0.03 -0.01 -0.04 1.68 1.22 3i16B1 LYS 337 HE2 -1.05 -0.02 -0.06 -0.04 2.99 1.81 3i16B1 LYS 337 HE3 -2.35 0.01 -0.06 -0.04 2.99 0.55 3i16B1 PHE 338 H 0.04 0.65 0.36 -0.55 8.34 8.83 3i16B1 PHE 338 HA 0.04 0.16 0.75 -0.75 4.62 4.83 3i16B1 PHE 338 HB2 -0.04 0.08 0.19 -0.04 3.15 3.33 3i16B1 PHE 338 HB3 -0.04 -0.08 0.02 -0.04 3.06 2.92 3i16B1 PHE 338 HD2 -0.34 0.05 -0.04 -0.04 7.28 6.91 3i16B1 PHE 338 HE2 -0.82 -0.00 -0.09 -0.04 7.38 6.43 3i16B1 PHE 338 HZ -1.58 0.02 -0.12 -0.04 7.32 5.60 3i16B1 ASN 339 H 0.13 0.50 0.20 -0.55 8.53 8.82 3i16B1 ASN 339 HA 0.16 -0.03 0.30 -0.75 4.76 4.43 3i16B1 ASN 339 HB2 0.06 0.18 -0.14 -0.04 2.88 2.94 3i16B1 ASN 339 HB3 0.06 -0.06 0.26 -0.04 2.79 3.01 3i16B1 ASN 339 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.82 3i16B1 ASN 339 HD22 -0.03 0.07 -0.06 -0.04 7.74 7.68 3i16B1 ASP 340 H 0.24 0.13 -0.30 -0.55 8.40 7.92 3i16B1 ASP 340 HA -0.03 0.02 0.48 -0.75 4.63 4.34 3i16B1 ASP 340 HB2 0.08 0.36 -0.17 -0.04 2.71 2.94 3i16B1 ASP 340 HB3 0.09 0.01 -0.10 -0.04 2.70 2.66 3i16B1 LYS 341 H -0.52 0.21 0.08 -0.55 8.42 7.63 3i16B1 LYS 341 HA -0.80 0.10 0.37 -0.75 4.32 3.24 3i16B1 LYS 341 HB2 -1.13 -0.00 0.08 -0.04 1.87 0.77 3i16B1 LYS 341 HB3 -0.37 0.03 0.05 -0.04 1.79 1.46 3i16B1 LYS 341 HG2 -0.23 0.02 -0.04 -0.04 1.46 1.17 3i16B1 LYS 341 HG3 -0.39 0.00 0.01 -0.04 1.46 1.04 3i16B1 LYS 341 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 3i16B1 LYS 341 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.49 3i16B1 ASP 342 H -0.19 0.07 -0.17 -0.55 8.40 7.56 3i16B1 ASP 342 HA -0.13 0.10 0.41 -0.75 4.63 4.26 3i16B1 ASP 342 HB2 -0.08 -0.02 0.08 -0.04 2.71 2.65 3i16B1 ASP 342 HB3 -0.07 0.11 -0.04 -0.04 2.70 2.66 3i16B1 LYS 343 H -0.13 0.08 -0.16 -0.55 8.42 7.66 3i16B1 LYS 343 HA -0.17 0.11 0.32 -0.75 4.32 3.82 3i16B1 LYS 343 HB2 -0.11 0.03 0.05 -0.04 1.87 1.80 3i16B1 LYS 343 HB3 -0.28 0.06 -0.02 -0.04 1.79 1.52 3i16B1 LYS 343 HG2 0.03 0.07 0.03 -0.04 1.46 1.55 3i16B1 LYS 343 HG3 0.01 -0.14 0.03 -0.04 1.46 1.32 3i16B1 LYS 343 HD2 0.27 0.05 -0.00 -0.04 1.69 1.96 3i16B1 LYS 343 HD3 0.40 0.06 -0.01 -0.04 1.68 2.09 3i16B1 LYS 343 HE2 0.12 0.08 0.03 -0.04 2.99 3.18 3i16B1 LYS 343 HE3 0.08 -0.10 0.02 -0.04 2.99 2.95 3i16B1 LEU 344 H -0.34 0.30 -0.40 -0.55 8.37 7.38 3i16B1 LEU 344 HA -0.93 0.05 0.28 -0.75 4.35 3.01 3i16B1 LEU 344 HB2 -0.06 0.02 0.04 -0.04 1.64 1.61 3i16B1 LEU 344 HB3 -0.18 0.08 0.14 -0.04 1.64 1.64 3i16B1 LEU 344 HG -0.02 0.01 -0.41 -0.04 1.64 1.18 3i16B1 LEU 344 HD13 0.14 0.01 -0.22 -0.04 0.93 0.82 3i16B1 LEU 344 HD23 0.13 -0.03 -0.13 -0.04 0.89 0.83 3i16B1 ILE 345 H -0.16 0.49 0.01 -0.55 8.25 8.04 3i16B1 ILE 345 HA -0.04 0.01 0.34 -0.75 4.18 3.74 3i16B1 ILE 345 HB -0.08 0.04 0.11 -0.04 1.89 1.92 3i16B1 ILE 345 HG12 -0.09 0.11 0.11 -0.04 1.49 1.58 3i16B1 ILE 345 HG13 -0.05 -0.04 0.02 -0.04 1.21 1.10 3i16B1 ILE 345 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3i16B1 ILE 345 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 3i16B1 GLU 346 H -0.12 0.55 -0.15 -0.55 8.60 8.33 3i16B1 GLU 346 HA -0.05 0.00 0.46 -0.75 4.29 3.95 3i16B1 GLU 346 HB2 -0.10 0.11 0.06 -0.04 2.09 2.12 3i16B1 GLU 346 HB3 -0.04 0.03 -0.09 -0.04 1.99 1.84 3i16B1 GLU 346 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 3i16B1 GLU 346 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 3i16B1 PHE 347 H -0.11 0.54 -0.26 -0.55 8.34 7.95 3i16B1 PHE 347 HA -0.11 0.09 0.42 -0.75 4.62 4.28 3i16B1 PHE 347 HB2 -0.45 0.05 0.05 -0.04 3.15 2.75 3i16B1 PHE 347 HB3 -0.35 0.10 0.14 -0.04 3.06 2.91 3i16B1 PHE 347 HD2 0.04 0.03 -0.20 -0.04 7.28 7.10 3i16B1 PHE 347 HE2 0.06 -0.00 -0.12 -0.04 7.38 7.28 3i16B1 PHE 347 HZ 0.04 0.01 -0.09 -0.04 7.32 7.24 3i16B1 CYS 348 H 0.04 0.47 -0.10 -0.55 8.50 8.36 3i16B1 CYS 348 HA -0.07 0.02 0.30 -0.75 4.58 4.07 3i16B1 CYS 348 HB2 0.01 0.08 0.03 -0.04 2.97 3.06 3i16B1 CYS 348 HB3 0.02 0.02 -0.19 -0.04 2.97 2.79 3i16B1 LYS 349 H -0.06 0.49 -0.29 -0.55 8.42 8.01 3i16B1 LYS 349 HA -0.05 -0.04 0.54 -0.75 4.32 4.02 3i16B1 LYS 349 HB2 -0.05 0.11 0.17 -0.04 1.87 2.06 3i16B1 LYS 349 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 3i16B1 LYS 349 HG2 -0.03 -0.08 0.08 -0.04 1.46 1.40 3i16B1 LYS 349 HG3 -0.03 0.13 0.03 -0.04 1.46 1.55 3i16B1 LYS 349 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.48 3i16B1 LYS 349 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3i16B1 LYS 349 HE2 -0.02 -0.07 -0.05 -0.04 2.99 2.81 3i16B1 LYS 349 HE3 -0.02 -0.09 -0.04 -0.04 2.99 2.80 3i16B1 GLY 350 H -0.13 0.52 -0.21 -0.55 8.43 8.07 3i16B1 GLY 350 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 3i16B1 GLY 350 HA3 -0.16 0.07 0.30 -0.51 4.01 3.71 3i16B1 ILE 351 H -0.30 0.44 -0.19 -0.55 8.25 7.64 3i16B1 ILE 351 HA -0.19 0.03 0.32 -0.75 4.18 3.58 3i16B1 ILE 351 HB -0.16 0.14 0.07 -0.04 1.89 1.89 3i16B1 ILE 351 HG12 -0.79 0.18 -0.03 -0.04 1.49 0.81 3i16B1 ILE 351 HG13 -0.28 -0.05 -0.13 -0.04 1.21 0.71 3i16B1 ILE 351 HG23 -0.07 -0.03 -0.33 -0.04 0.93 0.46 3i16B1 ILE 351 HD13 -0.29 0.01 -0.19 -0.04 0.88 0.36 3i16B1 GLN 352 H -0.09 0.43 -0.21 -0.55 8.47 8.06 3i16B1 GLN 352 HA -0.05 -0.12 0.42 -0.75 4.36 3.86 3i16B1 GLN 352 HB2 -0.05 -0.06 0.20 -0.04 2.15 2.20 3i16B1 GLN 352 HB3 -0.06 0.16 0.24 -0.04 2.02 2.32 3i16B1 GLN 352 HG2 -0.08 0.07 0.07 -0.04 2.40 2.41 3i16B1 GLN 352 HG3 -0.10 0.14 -0.02 -0.04 2.39 2.36 3i16B1 GLN 352 HE21 -0.11 -0.13 -0.15 -0.04 6.97 6.53 3i16B1 GLN 352 HE22 -0.18 0.54 0.06 -0.04 7.69 8.08 3i16B1 THR 353 H -0.05 0.49 -0.10 -0.55 8.28 8.07 3i16B1 THR 353 HA 0.01 0.20 0.47 -0.75 4.39 4.31 3i16B1 THR 353 HB 0.05 -0.10 0.12 -0.04 4.32 4.34 3i16B1 THR 353 HG23 -0.00 0.06 0.07 -0.04 1.22 1.30 3i16B1 GLY 354 H -0.04 0.32 -0.50 -0.55 8.43 7.67 3i16B1 GLY 354 HA2 0.01 0.03 0.62 -0.51 4.01 4.16 3i16B1 GLY 354 HA3 -0.06 -0.08 0.32 -0.51 4.01 3.68 3i16B1 SER 355 H 0.02 0.50 -0.31 -0.55 8.46 8.11 3i16B1 SER 355 HA 0.22 0.06 0.78 -0.75 4.49 4.80 3i16B1 SER 355 HB2 -0.03 0.15 0.16 -0.04 3.95 4.19 3i16B1 SER 355 HB3 -0.01 0.17 0.26 -0.04 3.93 4.30 3i16B1 PRO 356 HA -0.05 0.13 0.54 -0.51 4.44 4.54 3i16B1 PRO 356 HB2 -0.21 -0.02 -0.03 -0.04 2.28 1.98 3i16B1 PRO 356 HB3 -0.09 -0.00 0.10 -0.04 2.02 1.99 3i16B1 PRO 356 HG2 -0.41 0.01 0.14 -0.04 2.03 1.73 3i16B1 PRO 356 HG3 -0.08 -0.06 0.12 -0.04 2.03 1.98 3i16B1 PRO 356 HD2 -0.03 0.27 0.33 -0.04 3.68 4.21 3i16B1 PRO 356 HD3 -0.34 0.11 0.22 -0.04 3.65 3.60 3i16B1 ILE 357 H -0.22 0.37 -0.13 -0.55 8.25 7.71 3i16B1 ILE 357 HA -0.15 0.12 0.76 -0.75 4.18 4.16 3i16B1 ILE 357 HB -0.26 -0.02 -0.44 -0.04 1.89 1.12 3i16B1 ILE 357 HG12 -0.94 -0.03 -0.22 -0.04 1.49 0.25 3i16B1 ILE 357 HG13 -0.76 0.06 -0.38 -0.04 1.21 0.09 3i16B1 ILE 357 HG23 -0.14 0.02 -0.08 -0.04 0.93 0.69 3i16B1 ILE 357 HD13 -0.46 0.03 -0.28 -0.04 0.88 0.13 3i16B1 ASP 358 H -0.10 0.14 0.11 -0.55 8.40 8.00 3i16B1 ASP 358 HA -0.72 -0.05 0.31 -0.75 4.63 3.41 3i16B1 ASP 358 HB2 -0.21 0.16 -0.20 -0.04 2.71 2.42 3i16B1 ASP 358 HB3 -0.36 -0.03 0.18 -0.04 2.70 2.45 3i16B1 SER 359 H -0.08 0.10 -0.39 -0.55 8.46 7.54 3i16B1 SER 359 HA -0.08 0.34 0.23 -0.75 4.49 4.22 3i16B1 SER 359 HB2 0.05 0.09 0.07 -0.04 3.95 4.13 3i16B1 SER 359 HB3 0.02 0.41 -0.01 -0.04 3.93 4.31 3i16B1 PHE 360 H -0.49 -0.10 -0.48 -0.55 8.34 6.71 3i16B1 PHE 360 HA -0.01 0.20 0.54 -0.75 4.62 4.60 3i16B1 PHE 360 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.10 3i16B1 PHE 360 HB3 -0.02 0.01 -0.03 -0.04 3.06 2.98 3i16B1 PHE 360 HD2 -0.02 0.02 -0.18 -0.04 7.28 7.06 3i16B1 PHE 360 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.27 3i16B1 PHE 360 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.24 3i16B1 VAL 361 H -0.62 0.28 -0.28 -0.55 8.24 7.08 3i16B1 VAL 361 HA -0.11 -0.01 0.55 -0.75 4.13 3.81 3i16B1 VAL 361 HB -0.30 0.21 0.12 -0.04 2.12 2.11 3i16B1 VAL 361 HG13 -0.13 -0.02 -0.26 -0.04 0.97 0.52 3i16B1 VAL 361 HG23 -0.47 -0.05 0.01 -0.04 0.95 0.39 3i16B1 SER 362 H -0.03 0.10 0.11 -0.55 8.46 8.10 3i16B1 SER 362 HA -0.03 0.15 0.70 -0.75 4.49 4.55 3i16B1 SER 362 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 3i16B1 SER 362 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.94 3i16B1 CYS 363 H -0.03 0.18 0.11 -0.55 8.50 8.21 3i16B1 CYS 363 HA -0.03 0.06 0.53 -0.75 4.58 4.39 3i16B1 CYS 363 HB2 0.03 -0.01 0.10 -0.04 2.97 3.05 3i16B1 CYS 363 HB3 -0.03 0.00 0.05 -0.04 2.97 2.95 3i16B1 GLU 364 H 0.04 0.23 0.21 -0.55 8.60 8.53 3i16B1 GLU 364 HA 0.03 0.14 0.69 -0.75 4.29 4.40 3i16B1 GLU 364 HB2 0.04 -0.02 -0.01 -0.04 2.09 2.05 3i16B1 GLU 364 HB3 0.04 0.02 0.07 -0.04 1.99 2.09 3i16B1 GLU 364 HG2 -0.00 0.12 -0.57 -0.04 2.34 1.84 3i16B1 GLU 364 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 3i16B1 PRO 365 HA 0.11 0.17 0.16 -0.51 4.44 4.37 3i16B1 PRO 365 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.21 3i16B1 PRO 365 HB3 0.02 -0.02 -0.21 -0.04 2.02 1.77 3i16B1 PRO 365 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 3i16B1 PRO 365 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3i16B1 PRO 365 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 3i16B1 PRO 365 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 3i16B1 TRP 366 H 0.02 0.60 0.34 -0.55 7.97 8.38 3i16B1 TRP 366 HA 0.00 0.10 0.46 -0.75 4.62 4.43 3i16B1 TRP 366 HB2 0.01 -0.08 0.16 -0.04 3.23 3.28 3i16B1 TRP 366 HB3 -0.00 0.15 -0.14 -0.04 3.23 3.19 3i16B1 TRP 366 HD1 -0.01 0.15 0.08 -0.04 7.22 7.39 3i16B1 TRP 366 HE1 -0.00 -0.00 -0.05 -0.04 10.20 10.11 3i16B1 TRP 366 HE3 0.02 -0.05 -0.02 -0.04 7.59 7.50 3i16B1 TRP 366 HZ2 0.03 -0.01 -0.09 -0.04 7.44 7.33 3i16B1 TRP 366 HZ3 0.03 0.03 -0.08 -0.04 7.13 7.07 3i16B1 TRP 366 HH2 0.05 -0.02 -0.14 -0.04 7.19 7.04 3i16B1 ASP 367 H 0.28 0.20 0.08 -0.55 8.40 8.40 3i16B1 ASP 367 HA -0.14 0.16 0.39 -0.75 4.63 4.29 3i16B1 ASP 367 HB2 0.15 0.01 0.13 -0.04 2.71 2.96 3i16B1 ASP 367 HB3 0.02 0.04 0.07 -0.04 2.70 2.78 3i16B1 PRO 369 HA 0.01 -0.10 0.18 -0.51 4.44 4.02 3i16B1 PRO 369 HB2 0.09 -0.05 0.10 -0.04 2.28 2.37 3i16B1 PRO 369 HB3 0.06 -0.00 0.05 -0.04 2.02 2.08 3i16B1 PRO 369 HG2 0.20 -0.01 0.05 -0.04 2.03 2.24 3i16B1 PRO 369 HG3 0.16 0.03 0.17 -0.04 2.03 2.35 3i16B1 PRO 369 HD2 0.08 -0.03 -0.16 -0.04 3.68 3.53 3i16B1 PRO 369 HD3 0.08 0.16 -0.72 -0.04 3.65 3.13 3i16B1 GLY 370 H -0.04 0.17 0.06 -0.55 8.43 8.07 3i16B1 GLY 370 HA2 -0.15 0.03 0.27 -0.51 4.01 3.65 3i16B1 GLY 370 HA3 -0.28 0.09 0.67 -0.51 4.01 3.98 3i16B1 TYR 371 H 0.02 0.17 -0.04 -0.55 8.29 7.89 3i16B1 TYR 371 HA -0.13 0.09 0.90 -0.75 4.56 4.67 3i16B1 TYR 371 HB2 -0.16 0.10 -0.03 -0.04 3.06 2.93 3i16B1 TYR 371 HB3 -0.10 -0.03 0.02 -0.04 2.98 2.83 3i16B1 TYR 371 HD2 -0.12 0.00 -0.15 -0.04 7.15 6.84 3i16B1 TYR 371 HE2 -0.30 0.02 -0.04 -0.04 6.85 6.50 3i16B1 THR 372 H 0.00 0.04 0.13 -0.55 8.28 7.90 3i16B1 THR 372 HA -0.03 0.12 0.55 -0.75 4.39 4.28 3i16B1 THR 372 HB -0.03 -0.10 0.19 -0.04 4.32 4.33 3i16B1 THR 372 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 3i16B1 ASP 373 H -0.01 -0.02 0.08 -0.55 8.40 7.91 3i16B1 ASP 373 HA -0.02 0.16 0.62 -0.75 4.63 4.64 3i16B1 ASP 373 HB2 -0.05 -0.06 0.00 -0.04 2.71 2.57 3i16B1 ASP 373 HB3 -0.04 0.07 0.13 -0.04 2.70 2.83 3i16B1 GLN 374 H -0.03 0.14 0.14 -0.55 8.47 8.18 3i16B1 GLN 374 HA -0.12 0.24 0.69 -0.75 4.36 4.41 3i16B1 GLN 374 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 3i16B1 GLN 374 HB3 -0.02 0.00 -0.15 -0.04 2.02 1.81 3i16B1 GLN 374 HG2 -0.03 0.05 -0.32 -0.04 2.40 2.05 3i16B1 GLN 374 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.25 3i16B1 GLN 374 HE21 0.06 0.04 -0.08 -0.04 6.97 6.95 3i16B1 GLN 374 HE22 0.04 -0.01 -0.11 -0.04 7.69 7.56 3i16B1 VAL 375 H -0.25 0.45 0.29 -0.55 8.24 8.18 3i16B1 VAL 375 HA -0.13 0.18 0.79 -0.75 4.13 4.21 3i16B1 VAL 375 HB -0.36 0.05 0.04 -0.04 2.12 1.80 3i16B1 VAL 375 HG13 -0.17 0.03 -0.20 -0.04 0.97 0.59 3i16B1 VAL 375 HG23 -0.33 0.02 -0.17 -0.04 0.95 0.42 3i16B1 ILE 376 H -0.03 0.40 0.05 -0.55 8.25 8.12 3i16B1 ILE 376 HA 0.12 0.29 0.47 -0.75 4.18 4.31 3i16B1 ILE 376 HB 0.04 -0.04 -0.15 -0.04 1.89 1.69 3i16B1 ILE 376 HG12 0.05 0.10 -0.19 -0.04 1.49 1.42 3i16B1 ILE 376 HG13 0.07 0.01 -0.36 -0.04 1.21 0.90 3i16B1 ILE 376 HG23 0.03 0.07 0.01 -0.04 0.93 1.00 3i16B1 ILE 376 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 3i16B1 ALA 378 HA 0.01 -0.10 0.28 -0.75 4.34 3.78 3i16B1 ALA 378 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 3i16B1 ALA 379 H -0.00 0.08 0.04 -0.55 8.40 7.98 3i16B1 ALA 379 HA 0.04 0.27 0.63 -0.75 4.34 4.53 3i16B1 ALA 379 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 3i16B1 GLY 380 H -0.02 0.24 0.00 -0.55 8.43 8.11 3i16B1 GLY 380 HA2 -0.10 0.02 0.47 -0.51 4.01 3.88 3i16B1 GLY 380 HA3 -0.08 0.18 0.41 -0.51 4.01 4.01 3i16B1 ALA 381 H -0.07 0.32 0.20 -0.55 8.40 8.30 3i16B1 ALA 381 HA -0.09 0.13 0.80 -0.75 4.34 4.42 3i16B1 ALA 381 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.29 3i16B1 PHE 382 H 0.14 0.13 0.15 -0.55 8.34 8.21 3i16B1 PHE 382 HA 0.01 0.08 0.57 -0.75 4.62 4.53 3i16B1 PHE 382 HB2 0.02 0.02 0.15 -0.04 3.15 3.30 3i16B1 PHE 382 HB3 0.02 0.04 0.06 -0.04 3.06 3.14 3i16B1 PHE 382 HD2 0.01 -0.01 0.08 -0.04 7.28 7.32 3i16B1 PHE 382 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 3i16B1 PHE 382 HZ -0.04 0.01 -0.00 -0.04 7.32 7.25 3i16B1 ILE 383 H 0.16 0.06 -0.07 -0.55 8.25 7.86 3i16B1 ILE 383 HA 0.08 0.17 0.78 -0.75 4.18 4.46 3i16B1 ILE 383 HB 0.11 -0.12 0.06 -0.04 1.89 1.89 3i16B1 ILE 383 HG12 0.13 -0.11 -0.20 -0.04 1.49 1.27 3i16B1 ILE 383 HG13 0.09 0.14 -0.23 -0.04 1.21 1.17 3i16B1 ILE 383 HG23 0.07 0.05 -0.13 -0.04 0.93 0.88 3i16B1 ILE 383 HD13 0.07 0.04 -0.06 -0.04 0.88 0.89 3i16B1 GLN 384 H 0.05 0.19 0.09 -0.55 8.47 8.24 3i16B1 GLN 384 HA 0.03 0.05 0.26 -0.75 4.36 3.94 3i16B1 GLN 384 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 3i16B1 GLN 384 HB3 0.04 0.00 0.15 -0.04 2.02 2.16 3i16B1 GLN 384 HG2 0.04 0.02 -0.15 -0.04 2.40 2.27 3i16B1 GLN 384 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 3i16B1 GLN 384 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3i16B1 GLN 384 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.62 3i16B1 GLY 385 H 0.06 0.21 0.20 -0.55 8.43 8.35 3i16B1 GLY 385 HA2 0.11 0.05 0.30 -0.51 4.01 3.96 3i16B1 GLY 385 HA3 0.11 0.05 0.52 -0.51 4.01 4.17 3i16B1 SER 386 H 0.09 0.50 -0.22 -0.55 8.46 8.28 3i16B1 SER 386 HA 0.09 0.01 0.42 -0.75 4.49 4.27 3i16B1 SER 386 HB2 0.10 0.05 0.04 -0.04 3.95 4.09 3i16B1 SER 386 HB3 0.11 0.04 0.15 -0.04 3.93 4.18 3i16B1 SER 387 H 0.12 0.15 0.22 -0.55 8.46 8.40 3i16B1 SER 387 HA 0.16 0.45 0.83 -0.75 4.49 5.18 3i16B1 SER 387 HB2 0.35 -0.01 0.05 -0.04 3.95 4.30 3i16B1 SER 387 HB3 0.23 0.11 -0.05 -0.04 3.93 4.18 3i16B1 ILE 388 H 0.13 0.18 -0.06 -0.55 8.25 7.95 3i16B1 ILE 388 HA 0.16 0.12 0.62 -0.75 4.18 4.33 3i16B1 ILE 388 HB 0.12 -0.28 -0.43 -0.04 1.89 1.26 3i16B1 ILE 388 HG12 0.11 0.03 -0.24 -0.04 1.49 1.34 3i16B1 ILE 388 HG13 0.11 0.05 -0.19 -0.04 1.21 1.14 3i16B1 ILE 388 HG23 0.11 0.01 -0.29 -0.04 0.93 0.72 3i16B1 ILE 388 HD13 0.12 0.00 -0.06 -0.04 0.88 0.90 3i16B1 GLU 389 H 0.13 0.08 -0.36 -0.55 8.60 7.91 3i16B1 GLU 389 HA 0.15 -0.05 0.69 -0.75 4.29 4.32 3i16B1 GLU 389 HB2 0.12 0.20 -0.08 -0.04 2.09 2.30 3i16B1 GLU 389 HB3 0.16 0.06 0.01 -0.04 1.99 2.18 3i16B1 GLU 389 HG2 0.18 0.01 0.02 -0.04 2.34 2.50 3i16B1 GLU 389 HG3 0.14 -0.07 -0.06 -0.04 2.34 2.32 3i16B1 LEU 390 H 0.16 -0.06 0.02 -0.55 8.37 7.95 3i16B1 LEU 390 HA 0.04 0.16 0.03 -0.75 4.35 3.83 3i16B1 LEU 390 HB2 -0.15 -0.15 -0.05 -0.04 1.64 1.25 3i16B1 LEU 390 HB3 0.02 0.00 0.00 -0.04 1.64 1.63 3i16B1 LEU 390 HG -0.07 0.07 -0.35 -0.04 1.64 1.24 3i16B1 LEU 390 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.74 3i16B1 LEU 390 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.39 3i16B1 SER 391 H 0.06 0.48 0.35 -0.55 8.46 8.80 3i16B1 SER 391 HA 0.05 0.11 0.59 -0.75 4.49 4.49 3i16B1 SER 391 HB2 0.11 0.04 0.14 -0.04 3.95 4.19 3i16B1 SER 391 HB3 0.09 0.02 -0.13 -0.04 3.93 3.86 3i16B1 ALA 392 H 0.08 0.69 0.40 -0.55 8.40 9.02 3i16B1 ALA 392 HA 0.16 0.23 0.95 -0.75 4.34 4.93 3i16B1 ALA 392 HB3 0.13 -0.02 -0.02 -0.04 1.41 1.46 3i16B1 ASP 393 H 0.24 0.59 0.43 -0.55 8.40 9.12 3i16B1 ASP 393 HA 0.12 0.46 0.96 -0.75 4.63 5.42 3i16B1 ASP 393 HB2 0.14 -0.14 0.03 -0.04 2.71 2.70 3i16B1 ASP 393 HB3 0.14 0.14 -0.09 -0.04 2.70 2.85 3i16B1 ALA 394 H -0.00 0.34 0.13 -0.55 8.40 8.32 3i16B1 ALA 394 HA 0.04 0.16 0.76 -0.75 4.34 4.54 3i16B1 ALA 394 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 3i16B1 PRO 395 HA -0.19 0.08 0.42 -0.51 4.44 4.24 3i16B1 PRO 395 HB2 -0.14 0.03 0.01 -0.04 2.28 2.13 3i16B1 PRO 395 HB3 -0.17 -0.03 -0.01 -0.04 2.02 1.76 3i16B1 PRO 395 HG2 -0.56 0.06 0.06 -0.04 2.03 1.55 3i16B1 PRO 395 HG3 -0.92 -0.03 0.03 -0.04 2.03 1.08 3i16B1 PRO 395 HD2 -0.27 0.23 0.20 -0.04 3.68 3.79 3i16B1 PRO 395 HD3 -1.25 0.07 0.04 -0.04 3.65 2.47 3i16B1 ILE 396 H -0.04 0.60 0.31 -0.55 8.25 8.56 3i16B1 ILE 396 HA 0.12 0.10 0.63 -0.75 4.18 4.28 3i16B1 ILE 396 HB 0.03 -0.05 0.28 -0.04 1.89 2.10 3i16B1 ILE 396 HG12 -0.01 0.18 0.07 -0.04 1.49 1.69 3i16B1 ILE 396 HG13 0.02 -0.05 0.01 -0.04 1.21 1.14 3i16B1 ILE 396 HG23 0.10 -0.02 -0.04 -0.04 0.93 0.93 3i16B1 ILE 396 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 3i16B1 ARG 397 H 0.04 0.47 0.28 -0.55 8.46 8.69 3i16B1 ARG 397 HA -0.09 0.04 0.53 -0.75 4.34 4.06 3i16B1 ARG 397 HB2 -0.12 -0.01 0.09 -0.04 1.90 1.83 3i16B1 ARG 397 HB3 -0.06 0.09 -0.23 -0.04 1.80 1.55 3i16B1 ARG 397 HG2 -0.09 0.04 -0.24 -0.04 1.67 1.33 3i16B1 ARG 397 HG3 -0.13 0.21 -0.29 -0.04 1.67 1.43 3i16B1 ARG 397 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 3i16B1 ARG 397 HD3 -0.06 -0.09 -0.21 -0.04 3.22 2.82 3i16B1 GLU 398 H -0.36 0.14 0.14 -0.55 8.60 7.98 3i16B1 GLU 398 HA -1.08 -0.01 0.49 -0.75 4.29 2.93 3i16B1 GLU 398 HB2 -0.22 0.03 0.11 -0.04 2.09 1.96 3i16B1 GLU 398 HB3 -0.24 0.07 0.05 -0.04 1.99 1.83 3i16B1 GLU 398 HG2 -0.16 0.02 0.00 -0.04 2.34 2.16 3i16B1 GLU 398 HG3 -0.28 -0.06 0.04 -0.04 2.34 2.00 3i16B1 PRO 399 HA -0.27 0.02 0.32 -0.51 4.44 4.00 3i16B1 PRO 399 HB2 -0.24 0.02 0.11 -0.04 2.28 2.13 3i16B1 PRO 399 HB3 -0.19 0.05 0.09 -0.04 2.02 1.93 3i16B1 PRO 399 HG2 -0.38 0.05 -0.01 -0.04 2.03 1.64 3i16B1 PRO 399 HG3 -0.26 0.06 0.03 -0.04 2.03 1.82 3i16B1 PRO 399 HD2 -0.18 0.07 0.04 -0.04 3.68 3.57 3i16B1 PRO 399 HD3 -0.17 0.20 0.49 -0.04 3.65 4.13 3i16B1 TYR 400 H -0.42 0.51 0.23 -0.55 8.29 8.07 3i16B1 TYR 400 HA -0.01 0.22 0.43 -0.75 4.56 4.45 3i16B1 TYR 400 HB2 0.03 -0.15 0.05 -0.04 3.06 2.95 3i16B1 TYR 400 HB3 0.03 0.09 0.01 -0.04 2.98 3.06 3i16B1 TYR 400 HD2 -0.01 0.04 -0.17 -0.04 7.15 6.97 3i16B1 TYR 400 HE2 -0.02 0.06 -0.17 -0.04 6.85 6.68 3i16B1 ILE 401 H 0.01 0.17 0.08 -0.55 8.25 7.96 3i16B1 ILE 401 HA -0.09 0.28 0.89 -0.75 4.18 4.51 3i16B1 ILE 401 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 3i16B1 ILE 401 HG12 -0.33 0.00 -0.17 -0.04 1.49 0.95 3i16B1 ILE 401 HG13 -0.16 -0.16 -0.27 -0.04 1.21 0.57 3i16B1 ILE 401 HG23 -0.32 0.03 -0.19 -0.04 0.93 0.41 3i16B1 ILE 401 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 3i16B1 ALA 402 H -0.11 0.55 0.39 -0.55 8.40 8.69 3i16B1 ALA 402 HA 0.11 0.20 0.86 -0.75 4.34 4.75 3i16B1 ALA 402 HB3 0.21 0.00 0.02 -0.04 1.41 1.60 3i16B1 TYR 403 H 0.32 0.75 0.36 -0.55 8.29 9.16 3i16B1 TYR 403 HA 0.10 0.18 0.95 -0.75 4.56 5.04 3i16B1 TYR 403 HB2 0.23 -0.01 0.16 -0.04 3.06 3.40 3i16B1 TYR 403 HB3 0.13 -0.05 -0.02 -0.04 2.98 2.99 3i16B1 TYR 403 HD2 0.10 0.12 -0.04 -0.04 7.15 7.29 3i16B1 TYR 403 HE2 0.08 0.06 -0.04 -0.04 6.85 6.91 3i16B1 LEU 404 H 0.12 0.73 0.39 -0.55 8.37 9.06 3i16B1 LEU 404 HA 0.16 0.28 1.04 -0.75 4.35 5.07 3i16B1 LEU 404 HB2 0.25 -0.07 -0.02 -0.04 1.64 1.76 3i16B1 LEU 404 HB3 0.12 -0.01 0.19 -0.04 1.64 1.90 3i16B1 LEU 404 HG 0.23 -0.03 -0.05 -0.04 1.64 1.74 3i16B1 LEU 404 HD13 0.08 0.00 -0.16 -0.04 0.93 0.80 3i16B1 LEU 404 HD23 0.14 0.07 -0.04 -0.04 0.89 1.02 3i16B1 GLN 405 H 0.09 0.71 0.37 -0.55 8.47 9.09 3i16B1 GLN 405 HA 0.04 0.19 0.62 -0.75 4.36 4.45 3i16B1 GLN 405 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.04 3i16B1 GLN 405 HB3 -0.08 -0.08 -0.17 -0.04 2.02 1.65 3i16B1 GLN 405 HG2 0.12 0.19 -0.12 -0.04 2.40 2.54 3i16B1 GLN 405 HG3 0.01 -0.17 -0.10 -0.04 2.39 2.10 3i16B1 GLN 405 HE21 0.17 0.01 -0.20 -0.04 6.97 6.90 3i16B1 GLN 405 HE22 0.14 0.06 -0.18 -0.04 7.69 7.67 3i16B1 GLY 406 H 0.07 0.10 0.11 -0.55 8.43 8.16 3i16B1 GLY 406 HA2 0.11 -0.00 0.14 -0.51 4.01 3.74 3i16B1 GLY 406 HA3 0.10 0.30 -0.13 -0.51 4.01 3.77 3i16B1 GLY 407 H 0.11 0.58 -0.17 -0.55 8.43 8.40 3i16B1 GLY 407 HA2 0.11 -0.14 0.38 -0.51 4.01 3.84 3i16B1 GLY 407 HA3 0.05 0.17 0.55 -0.51 4.01 4.28 3i16B1 LEU 408 H 0.20 0.05 0.20 -0.55 8.37 8.28 3i16B1 LEU 408 HA 0.10 0.15 0.38 -0.75 4.35 4.22 3i16B1 LEU 408 HB2 0.11 -0.06 0.12 -0.04 1.64 1.77 3i16B1 LEU 408 HB3 0.07 0.07 0.06 -0.04 1.64 1.79 3i16B1 LEU 408 HG 0.17 -0.12 0.14 -0.04 1.64 1.78 3i16B1 LEU 408 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 3i16B1 LEU 408 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 3i16B1 THR 409 H 0.14 0.04 -0.11 -0.55 8.28 7.80 3i16B1 THR 409 HA 0.11 0.30 0.65 -0.75 4.39 4.69 3i16B1 THR 409 HB 0.10 -0.01 0.13 -0.04 4.32 4.49 3i16B1 THR 409 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 3i16B1 PHE 410 H 0.20 0.23 0.12 -0.55 8.34 8.34 3i16B1 PHE 410 HA -0.01 0.20 0.47 -0.75 4.62 4.53 3i16B1 PHE 410 HB2 -0.08 0.13 0.15 -0.04 3.15 3.31 3i16B1 PHE 410 HB3 -0.01 -0.04 0.13 -0.04 3.06 3.10 3i16B1 PHE 410 HD2 0.02 0.01 -0.13 -0.04 7.28 7.14 3i16B1 PHE 410 HE2 0.19 0.10 -0.19 -0.04 7.38 7.44 3i16B1 PHE 410 HZ 0.32 0.05 -0.08 -0.04 7.32 7.56 3i16B1 ASP 411 H 0.08 0.09 -0.11 -0.55 8.40 7.91 3i16B1 ASP 411 HA -0.24 0.12 0.44 -0.75 4.63 4.20 3i16B1 ASP 411 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 3i16B1 ASP 411 HB3 -0.04 0.07 -0.05 -0.04 2.70 2.63 3i16B1 HIS 412 H 0.07 0.03 -0.31 -0.55 8.41 7.66 3i16B1 HIS 412 HA -0.11 0.12 0.54 -0.75 4.63 4.43 3i16B1 HIS 412 HB2 -0.02 -0.01 0.10 -0.04 3.26 3.29 3i16B1 HIS 412 HB3 -0.01 -0.08 0.15 -0.04 3.20 3.22 3i16B1 HIS 412 HD2 -0.08 -0.01 0.11 -0.04 6.97 6.95 3i16B1 HIS 412 HE1 0.01 0.03 0.07 -0.04 7.75 7.81 3i16B1 ALA 413 H -0.10 0.41 -0.04 -0.55 8.40 8.13 3i16B1 ALA 413 HA -0.28 0.04 0.40 -0.75 4.34 3.74 3i16B1 ALA 413 HB3 -0.05 0.03 0.16 -0.04 1.41 1.51 3i16B1 LYS 414 H -0.39 0.63 -0.20 -0.55 8.42 7.90 3i16B1 LYS 414 HA -0.21 0.01 0.39 -0.75 4.32 3.75 3i16B1 LYS 414 HB2 -0.76 0.01 0.07 -0.04 1.87 1.16 3i16B1 LYS 414 HB3 -0.41 0.12 0.20 -0.04 1.79 1.66 3i16B1 LYS 414 HG2 -0.43 -0.01 -0.29 -0.04 1.46 0.69 3i16B1 LYS 414 HG3 -0.29 -0.01 -0.04 -0.04 1.46 1.07 3i16B1 LYS 414 HD2 -0.26 0.01 -0.01 -0.04 1.69 1.39 3i16B1 LYS 414 HD3 -0.38 -0.02 -0.07 -0.04 1.68 1.17 3i16B1 LYS 414 HE2 0.16 0.02 -0.07 -0.04 2.99 3.06 3i16B1 LYS 414 HE3 -0.54 0.02 -0.11 -0.04 2.99 2.32 3i16B1 ILE 415 H -0.23 0.53 -0.08 -0.55 8.25 7.91 3i16B1 ILE 415 HA -0.25 -0.04 0.36 -0.75 4.18 3.49 3i16B1 ILE 415 HB -0.13 0.11 0.21 -0.04 1.89 2.04 3i16B1 ILE 415 HG12 -0.25 -0.06 0.03 -0.04 1.49 1.16 3i16B1 ILE 415 HG13 -0.21 0.07 0.11 -0.04 1.21 1.14 3i16B1 ILE 415 HG23 -0.32 -0.00 -0.08 -0.04 0.93 0.48 3i16B1 ILE 415 HD13 -0.13 -0.04 -0.07 -0.04 0.88 0.60 3i16B1 GLY 416 H -0.26 0.59 -0.10 -0.55 8.43 8.11 3i16B1 GLY 416 HA2 -0.16 0.03 0.40 -0.51 4.01 3.78 3i16B1 GLY 416 HA3 -0.23 0.08 0.29 -0.51 4.01 3.64 3i16B1 ILE 417 H -0.14 0.55 -0.17 -0.55 8.25 7.95 3i16B1 ILE 417 HA -0.02 -0.00 0.39 -0.75 4.18 3.79 3i16B1 ILE 417 HB -0.03 0.11 0.15 -0.04 1.89 2.08 3i16B1 ILE 417 HG12 0.11 -0.06 -0.01 -0.04 1.49 1.49 3i16B1 ILE 417 HG13 -0.03 0.08 0.04 -0.04 1.21 1.26 3i16B1 ILE 417 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 3i16B1 ILE 417 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.73 3i16B1 LEU 418 H -0.11 0.57 -0.13 -0.55 8.37 8.15 3i16B1 LEU 418 HA -0.00 -0.03 0.35 -0.75 4.35 3.92 3i16B1 LEU 418 HB2 -0.16 0.16 0.12 -0.04 1.64 1.72 3i16B1 LEU 418 HB3 -0.09 -0.10 -0.05 -0.04 1.64 1.36 3i16B1 LEU 418 HG -0.23 0.29 0.02 -0.04 1.64 1.68 3i16B1 LEU 418 HD13 -0.43 -0.03 -0.08 -0.04 0.93 0.34 3i16B1 LEU 418 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.70 3i16B1 ILE 419 H -0.11 0.58 -0.12 -0.55 8.25 8.04 3i16B1 ILE 419 HA -0.01 0.02 0.42 -0.75 4.18 3.86 3i16B1 ILE 419 HB -0.10 0.11 0.14 -0.04 1.89 1.99 3i16B1 ILE 419 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.38 3i16B1 ILE 419 HG13 -0.21 0.05 0.07 -0.04 1.21 1.08 3i16B1 ILE 419 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 3i16B1 ILE 419 HD13 -0.26 -0.01 -0.08 -0.04 0.88 0.49 3i16B1 ALA 420 H -0.12 0.63 -0.17 -0.55 8.40 8.20 3i16B1 ALA 420 HA -0.13 -0.02 0.33 -0.75 4.34 3.76 3i16B1 ALA 420 HB3 -0.55 0.00 0.05 -0.04 1.41 0.87 3i16B1 LEU 421 H 0.08 0.75 -0.01 -0.55 8.37 8.65 3i16B1 LEU 421 HA 0.25 -0.01 0.41 -0.75 4.35 4.23 3i16B1 LEU 421 HB2 0.22 0.03 0.10 -0.04 1.64 1.94 3i16B1 LEU 421 HB3 0.12 0.06 0.10 -0.04 1.64 1.87 3i16B1 LEU 421 HG 0.15 -0.05 -0.13 -0.04 1.64 1.57 3i16B1 LEU 421 HD13 0.29 -0.01 -0.01 -0.04 0.93 1.16 3i16B1 LEU 421 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 3i16B1 SER 422 H 0.05 0.56 -0.29 -0.55 8.46 8.23 3i16B1 SER 422 HA 0.07 0.05 0.56 -0.75 4.49 4.42 3i16B1 SER 422 HB2 0.04 0.21 0.14 -0.04 3.95 4.31 3i16B1 SER 422 HB3 0.05 0.07 0.21 -0.04 3.93 4.21 3i16B1 ARG 423 H 0.04 0.41 -0.30 -0.55 8.46 8.06 3i16B1 ARG 423 HA 0.03 0.02 0.55 -0.75 4.34 4.19 3i16B1 ARG 423 HB2 0.01 0.20 0.08 -0.04 1.90 2.16 3i16B1 ARG 423 HB3 0.01 -0.14 0.00 -0.04 1.80 1.63 3i16B1 ARG 423 HG2 0.01 -0.08 0.04 -0.04 1.67 1.59 3i16B1 ARG 423 HG3 0.00 0.17 0.06 -0.04 1.67 1.86 3i16B1 ARG 423 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3i16B1 ARG 423 HD3 -0.05 0.10 0.10 -0.04 3.22 3.33 3i16B1 ILE 424 H 0.10 0.39 -0.25 -0.55 8.25 7.94 3i16B1 ILE 424 HA 0.07 0.14 0.91 -0.75 4.18 4.54 3i16B1 ILE 424 HB 0.13 -0.10 0.09 -0.04 1.89 1.96 3i16B1 ILE 424 HG12 0.20 0.15 0.10 -0.04 1.49 1.89 3i16B1 ILE 424 HG13 0.31 -0.01 -0.16 -0.04 1.21 1.31 3i16B1 ILE 424 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 3i16B1 ILE 424 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 3i16B1 VAL 425 H 0.11 0.59 0.12 -0.55 8.24 8.50 3i16B1 VAL 425 HA 0.09 0.11 0.88 -0.75 4.13 4.45 3i16B1 VAL 425 HB 0.13 0.03 0.04 -0.04 2.12 2.28 3i16B1 VAL 425 HG13 0.07 -0.04 -0.12 -0.04 0.97 0.83 3i16B1 VAL 425 HG23 0.22 -0.00 -0.15 -0.04 0.95 0.97 3i16B1 LYS 426 H 0.05 0.26 0.02 -0.55 8.42 8.19 3i16B1 LYS 426 HA 0.04 0.15 0.66 -0.75 4.32 4.41 3i16B1 LYS 426 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 3i16B1 LYS 426 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 3i16B1 LYS 426 HG2 0.04 0.23 -0.14 -0.04 1.46 1.55 3i16B1 LYS 426 HG3 0.05 -0.04 -0.67 -0.04 1.46 0.76 3i16B1 LYS 426 HD2 0.03 -0.08 -0.08 -0.04 1.69 1.51 3i16B1 LYS 426 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.56 3i16B1 LYS 426 HE2 0.03 0.13 -0.15 -0.04 2.99 2.96 3i16B1 LYS 426 HE3 0.02 -0.11 -0.02 -0.04 2.99 2.84