============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 22 0.840 27.717 12.653 86.709 -99.200 -91.000 TYR 26 0.840 31.452 14.357 84.140 -99.200 -91.000 TYR 38 0.840 6.793 10.894 109.094 -99.200 -91.000 TYR 40 0.840 7.991 7.697 113.978 -99.200 -91.000 TYR 56 0.840 11.744 -0.919 120.252 -99.200 -91.000 TYR 64 0.840 26.663 0.427 125.356 -99.200 -91.000 TYR 82 0.840 27.309 10.611 123.727 -99.200 -91.000 TYR 89 0.840 28.225 21.340 118.869 -99.200 -91.000 PHE 96 1.000 21.995 10.183 125.769 -99.200 -91.000 TYR 101 0.840 8.872 3.901 116.390 -99.200 -91.000 PHE 123 1.000 22.459 13.201 120.833 -99.200 -91.000 TRP 126 1.040 20.169 15.756 124.839 -99.200 -91.000 TRP6 126 1.020 19.978 16.344 127.103 -99.200 -91.000 TYR 134 0.840 21.559 24.869 102.604 -99.200 -91.000 TYR 141 0.840 28.234 12.940 102.259 -99.200 -91.000 TYR 158 0.840 22.484 18.329 101.764 -99.200 -91.000 PHE 162 1.000 17.808 21.899 103.360 -99.200 -91.000 PHE 165 1.000 6.645 16.815 95.572 -99.200 -91.000 TYR 167 0.840 16.375 21.239 89.938 -99.200 -91.000 PHE 169 1.000 23.182 16.747 95.713 -99.200 -91.000 TRP 184 1.040 -3.292 21.627 90.459 -99.200 -91.000 TRP6 184 1.020 -2.847 20.359 88.514 -99.200 -91.000 TYR 195 0.840 5.193 -5.326 93.991 -99.200 -91.000 PHE 196 1.000 9.283 -1.120 99.851 -99.200 -91.000 HIS 204 0.900 27.540 13.423 81.212 -99.200 -91.000 PHE 225 1.000 7.258 11.213 87.587 -99.200 -91.000 TRP 233 1.040 12.148 -0.616 82.894 -99.200 -91.000 TRP6 233 1.020 13.580 -1.386 84.616 -99.200 -91.000 PHE 241 1.000 10.857 -12.019 91.592 -99.200 -91.000 PHE 258 1.000 10.331 1.904 96.130 -99.200 -91.000 PHE 260 1.000 5.194 -0.901 88.664 -99.200 -91.000 PHE 280 1.000 5.320 -4.409 101.493 -99.200 -91.000 PHE 283 1.000 3.432 7.433 98.018 -99.200 -91.000 PHE 285 1.000 4.814 12.623 96.631 -99.200 -91.000 HIS 291 0.900 8.739 17.728 112.652 -99.200 -91.000 TRP 293 1.040 7.391 16.728 120.131 -99.200 -91.000 TRP6 293 1.020 7.602 15.275 118.281 -99.200 -91.000 TYR 296 0.840 9.082 22.673 127.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k85B1 LEU 2 HA -0.21 -0.03 0.42 -0.75 4.35 3.78 3k85B1 LEU 2 HB2 -0.20 0.06 0.03 -0.04 1.64 1.49 3k85B1 LEU 2 HB3 -0.13 -0.10 0.12 -0.04 1.64 1.48 3k85B1 LEU 2 HG -0.09 0.09 0.07 -0.04 1.64 1.67 3k85B1 LEU 2 HD13 -0.17 -0.02 -0.33 -0.04 0.93 0.37 3k85B1 LEU 2 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.71 3k85B1 VAL 3 H -0.30 0.60 0.42 -0.55 8.24 8.40 3k85B1 VAL 3 HA -0.30 0.27 1.22 -0.75 4.13 4.57 3k85B1 VAL 3 HB -0.19 0.04 0.12 -0.04 2.12 2.04 3k85B1 VAL 3 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 3k85B1 VAL 3 HG23 -0.26 0.03 0.02 -0.04 0.95 0.69 3k85B1 ARG 4 H -0.76 0.62 0.49 -0.55 8.46 8.26 3k85B1 ARG 4 HA -0.54 0.19 1.14 -0.75 4.34 4.38 3k85B1 ARG 4 HB2 -2.89 -0.03 0.00 -0.04 1.90 -1.06 3k85B1 ARG 4 HB3 -0.89 0.02 0.18 -0.04 1.80 1.08 3k85B1 ARG 4 HG2 -0.42 0.04 -0.28 -0.04 1.67 0.97 3k85B1 ARG 4 HG3 -0.73 0.02 -0.22 -0.04 1.67 0.69 3k85B1 ARG 4 HD2 0.14 -0.01 -0.12 -0.04 3.22 3.19 3k85B1 ARG 4 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 3k85B1 SER 5 H -0.48 0.62 0.49 -0.55 8.46 8.54 3k85B1 SER 5 HA -0.31 0.27 0.87 -0.75 4.49 4.56 3k85B1 SER 5 HB2 -0.13 0.04 -0.00 -0.04 3.95 3.82 3k85B1 SER 5 HB3 -0.21 -0.03 -0.31 -0.04 3.93 3.34 3k85B1 LYS 6 H -0.20 0.57 0.41 -0.55 8.42 8.64 3k85B1 LYS 6 HA -0.22 0.26 0.87 -0.75 4.32 4.47 3k85B1 LYS 6 HB2 -0.47 0.02 0.06 -0.04 1.87 1.43 3k85B1 LYS 6 HB3 -0.12 -0.02 -0.01 -0.04 1.79 1.60 3k85B1 LYS 6 HG2 -0.15 -0.01 -0.02 -0.04 1.46 1.24 3k85B1 LYS 6 HG3 -0.35 0.05 -0.14 -0.04 1.46 0.98 3k85B1 LYS 6 HD2 0.11 -0.03 -0.12 -0.04 1.69 1.62 3k85B1 LYS 6 HD3 -0.06 -0.01 -0.11 -0.04 1.68 1.46 3k85B1 LYS 6 HE2 -0.63 0.03 -0.16 -0.04 2.99 2.19 3k85B1 LYS 6 HE3 -1.05 0.01 -0.14 -0.04 2.99 1.77 3k85B1 ALA 7 H -0.12 0.46 0.39 -0.55 8.40 8.59 3k85B1 ALA 7 HA 0.06 0.22 0.89 -0.75 4.34 4.76 3k85B1 ALA 7 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 3k85B1 PRO 8 HA -0.15 0.15 0.80 -0.51 4.44 4.73 3k85B1 PRO 8 HB2 -0.06 0.10 0.11 -0.04 2.28 2.39 3k85B1 PRO 8 HB3 0.09 -0.04 -0.02 -0.04 2.02 2.01 3k85B1 PRO 8 HG2 0.06 -0.04 0.06 -0.04 2.03 2.07 3k85B1 PRO 8 HG3 0.12 0.25 0.11 -0.04 2.03 2.47 3k85B1 PRO 8 HD2 0.09 0.24 0.30 -0.04 3.68 4.27 3k85B1 PRO 8 HD3 0.20 0.17 -0.10 -0.04 3.65 3.87 3k85B1 LEU 9 H -0.20 0.47 0.43 -0.55 8.37 8.52 3k85B1 LEU 9 HA -0.04 0.07 0.66 -0.75 4.35 4.28 3k85B1 LEU 9 HB2 -0.12 0.00 0.16 -0.04 1.64 1.64 3k85B1 LEU 9 HB3 -0.08 0.04 0.16 -0.04 1.64 1.72 3k85B1 LEU 9 HG -0.08 0.07 -0.10 -0.04 1.64 1.50 3k85B1 LEU 9 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 3k85B1 LEU 9 HD23 -0.03 -0.03 -0.22 -0.04 0.89 0.57 3k85B1 ARG 10 H -0.04 0.48 0.24 -0.55 8.46 8.59 3k85B1 ARG 10 HA -0.04 0.22 1.03 -0.75 4.34 4.79 3k85B1 ARG 10 HB2 -0.00 -0.05 -0.15 -0.04 1.90 1.66 3k85B1 ARG 10 HB3 0.01 0.04 -0.35 -0.04 1.80 1.46 3k85B1 ARG 10 HG2 0.03 -0.07 -0.21 -0.04 1.67 1.39 3k85B1 ARG 10 HG3 0.00 0.09 -0.09 -0.04 1.67 1.63 3k85B1 ARG 10 HD2 -0.01 0.11 -0.71 -0.04 3.22 2.57 3k85B1 ARG 10 HD3 0.02 -0.03 -0.50 -0.04 3.22 2.66 3k85B1 LEU 11 H -0.02 0.55 0.25 -0.55 8.37 8.61 3k85B1 LEU 11 HA 0.01 0.17 0.82 -0.75 4.35 4.59 3k85B1 LEU 11 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 3k85B1 LEU 11 HB3 0.05 -0.00 -0.16 -0.04 1.64 1.48 3k85B1 LEU 11 HG -0.02 0.08 -0.10 -0.04 1.64 1.55 3k85B1 LEU 11 HD13 -0.16 0.01 -0.15 -0.04 0.93 0.59 3k85B1 LEU 11 HD23 -0.45 0.00 -0.18 -0.04 0.89 0.22 3k85B1 GLY 12 H 0.05 0.23 0.09 -0.55 8.43 8.25 3k85B1 GLY 12 HA2 0.04 0.02 0.71 -0.51 4.01 4.27 3k85B1 GLY 12 HA3 0.04 -0.05 0.29 -0.51 4.01 3.78 3k85B1 LEU 13 H 0.06 0.52 0.48 -0.55 8.37 8.88 3k85B1 LEU 13 HA 0.19 0.22 0.79 -0.75 4.35 4.79 3k85B1 LEU 13 HB2 0.08 0.09 -0.02 -0.04 1.64 1.75 3k85B1 LEU 13 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 3k85B1 LEU 13 HG 0.02 -0.02 -0.16 -0.04 1.64 1.44 3k85B1 LEU 13 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.62 3k85B1 LEU 13 HD23 0.17 0.03 -0.26 -0.04 0.89 0.79 3k85B1 ALA 14 H 0.09 0.26 0.25 -0.55 8.40 8.44 3k85B1 ALA 14 HA 0.08 0.07 0.37 -0.75 4.34 4.10 3k85B1 ALA 14 HB3 0.14 0.08 -0.14 -0.04 1.41 1.44 3k85B1 GLY 15 H 0.04 0.27 0.11 -0.55 8.43 8.31 3k85B1 GLY 15 HA2 0.03 0.13 0.23 -0.51 4.01 3.89 3k85B1 GLY 15 HA3 0.05 0.34 0.90 -0.51 4.01 4.78 3k85B1 GLY 16 H 0.02 0.09 -0.29 -0.55 8.43 7.71 3k85B1 GLY 16 HA2 -0.01 -0.10 0.28 -0.51 4.01 3.66 3k85B1 GLY 16 HA3 -0.01 0.13 0.26 -0.51 4.01 3.88 3k85B1 GLY 17 H -0.06 -0.03 0.15 -0.55 8.43 7.94 3k85B1 GLY 17 HA2 -0.06 -0.02 0.40 -0.51 4.01 3.81 3k85B1 GLY 17 HA3 -0.09 0.35 0.89 -0.51 4.01 4.64 3k85B1 SER 18 H -0.09 0.68 -0.11 -0.55 8.46 8.40 3k85B1 SER 18 HA -0.17 0.11 0.30 -0.75 4.49 3.98 3k85B1 SER 18 HB2 0.21 0.06 0.19 -0.04 3.95 4.36 3k85B1 SER 18 HB3 -0.07 0.01 0.09 -0.04 3.93 3.92 3k85B1 ASP 19 H -0.11 -0.11 -0.63 -0.55 8.40 7.00 3k85B1 ASP 19 HA -0.32 0.21 0.60 -0.75 4.63 4.36 3k85B1 ASP 19 HB2 -1.27 -0.05 0.04 -0.04 2.71 1.39 3k85B1 ASP 19 HB3 -0.60 0.10 -0.09 -0.04 2.70 2.07 3k85B1 VAL 20 H -0.06 0.54 -0.14 -0.55 8.24 8.03 3k85B1 VAL 20 HA -0.04 0.08 0.69 -0.75 4.13 4.11 3k85B1 VAL 20 HB -0.00 0.12 0.10 -0.04 2.12 2.29 3k85B1 VAL 20 HG13 0.02 0.10 -0.11 -0.04 0.97 0.94 3k85B1 VAL 20 HG23 -0.04 -0.08 0.03 -0.04 0.95 0.82 3k85B1 SER 21 H 0.04 0.22 0.19 -0.55 8.46 8.36 3k85B1 SER 21 HA 0.06 -0.18 0.45 -0.75 4.49 4.06 3k85B1 SER 21 HB2 0.07 0.07 0.11 -0.04 3.95 4.16 3k85B1 SER 21 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 3k85B1 PRO 22 HA 0.04 -0.03 0.37 -0.51 4.44 4.30 3k85B1 PRO 22 HB2 0.01 0.04 0.10 -0.04 2.28 2.40 3k85B1 PRO 22 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3k85B1 PRO 22 HG2 0.08 0.04 -0.04 -0.04 2.03 2.06 3k85B1 PRO 22 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 3k85B1 PRO 22 HD2 0.06 0.12 0.37 -0.04 3.68 4.19 3k85B1 PRO 22 HD3 0.04 0.13 0.07 -0.04 3.65 3.85 3k85B1 TYR 23 H 0.19 0.36 0.01 -0.55 8.29 8.29 3k85B1 TYR 23 HA 0.21 0.06 0.43 -0.75 4.56 4.51 3k85B1 TYR 23 HB2 0.04 -0.02 0.07 -0.04 3.06 3.10 3k85B1 TYR 23 HB3 0.03 0.20 0.08 -0.04 2.98 3.25 3k85B1 TYR 23 HD2 -0.01 0.05 -0.15 -0.04 7.15 7.00 3k85B1 TYR 23 HE2 -0.38 0.09 -0.01 -0.04 6.85 6.50 3k85B1 SER 24 H 0.15 0.29 -0.33 -0.55 8.46 8.03 3k85B1 SER 24 HA 0.10 0.13 0.32 -0.75 4.49 4.29 3k85B1 SER 24 HB2 0.08 0.05 -0.07 -0.04 3.95 3.97 3k85B1 SER 24 HB3 0.06 0.09 -0.14 -0.04 3.93 3.90 3k85B1 ASP 25 H 0.01 -0.03 -0.41 -0.55 8.40 7.42 3k85B1 ASP 25 HA -0.02 -0.00 0.31 -0.75 4.63 4.16 3k85B1 ASP 25 HB2 -0.02 0.16 0.09 -0.04 2.71 2.90 3k85B1 ASP 25 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.68 3k85B1 ILE 26 H -0.15 0.27 -0.36 -0.55 8.25 7.46 3k85B1 ILE 26 HA -0.22 0.15 0.90 -0.75 4.18 4.26 3k85B1 ILE 26 HB -0.54 0.03 0.08 -0.04 1.89 1.42 3k85B1 ILE 26 HG12 -0.15 -0.02 -0.06 -0.04 1.49 1.22 3k85B1 ILE 26 HG13 -0.11 0.01 -0.04 -0.04 1.21 1.03 3k85B1 ILE 26 HG23 -0.57 -0.01 -0.03 -0.04 0.93 0.28 3k85B1 ILE 26 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 3k85B1 TYR 27 H -0.31 0.49 0.13 -0.55 8.29 8.05 3k85B1 TYR 27 HA -0.12 0.13 0.93 -0.75 4.56 4.75 3k85B1 TYR 27 HB2 -1.10 0.10 0.12 -0.04 3.06 2.15 3k85B1 TYR 27 HB3 -0.14 -0.01 0.09 -0.04 2.98 2.88 3k85B1 TYR 27 HD2 -0.45 0.05 0.07 -0.04 7.15 6.78 3k85B1 TYR 27 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.79 3k85B1 GLY 28 H -0.09 0.11 0.12 -0.55 8.43 8.03 3k85B1 GLY 28 HA2 0.04 0.28 0.54 -0.51 4.01 4.35 3k85B1 GLY 28 HA3 0.03 0.04 0.74 -0.51 4.01 4.32 3k85B1 GLY 29 H 0.17 0.66 0.36 -0.55 8.43 9.07 3k85B1 GLY 29 HA2 0.25 0.16 0.93 -0.51 4.01 4.85 3k85B1 GLY 29 HA3 0.24 0.07 0.19 -0.51 4.01 4.00 3k85B1 LEU 30 H 0.13 0.24 0.15 -0.55 8.37 8.34 3k85B1 LEU 30 HA -0.13 0.18 0.84 -0.75 4.35 4.49 3k85B1 LEU 30 HB2 0.06 0.02 0.11 -0.04 1.64 1.78 3k85B1 LEU 30 HB3 -0.09 0.00 -0.03 -0.04 1.64 1.48 3k85B1 LEU 30 HG 0.04 0.01 -0.46 -0.04 1.64 1.19 3k85B1 LEU 30 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.90 3k85B1 LEU 30 HD23 -0.16 0.03 -0.00 -0.04 0.89 0.72 3k85B1 ILE 31 H -0.18 0.32 0.18 -0.55 8.25 8.02 3k85B1 ILE 31 HA 0.05 0.28 0.97 -0.75 4.18 4.73 3k85B1 ILE 31 HB 0.27 -0.01 -0.08 -0.04 1.89 2.03 3k85B1 ILE 31 HG12 0.05 -0.00 -0.25 -0.04 1.49 1.24 3k85B1 ILE 31 HG13 0.10 0.03 -0.55 -0.04 1.21 0.75 3k85B1 ILE 31 HG23 0.08 -0.01 -0.30 -0.04 0.93 0.66 3k85B1 ILE 31 HD13 -0.04 -0.08 -0.15 -0.04 0.88 0.57 3k85B1 LEU 32 H 0.09 0.68 0.33 -0.55 8.37 8.93 3k85B1 LEU 32 HA 0.13 0.45 1.14 -0.75 4.35 5.32 3k85B1 LEU 32 HB2 0.25 0.02 0.01 -0.04 1.64 1.88 3k85B1 LEU 32 HB3 0.13 -0.10 0.14 -0.04 1.64 1.77 3k85B1 LEU 32 HG 0.10 0.02 -0.19 -0.04 1.64 1.52 3k85B1 LEU 32 HD13 0.18 0.10 -0.06 -0.04 0.93 1.12 3k85B1 LEU 32 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.70 3k85B1 ASN 33 H 0.04 0.54 0.29 -0.55 8.53 8.85 3k85B1 ASN 33 HA 0.00 0.12 1.00 -0.75 4.76 5.12 3k85B1 ASN 33 HB2 0.01 0.04 0.04 -0.04 2.88 2.93 3k85B1 ASN 33 HB3 0.03 -0.14 -0.08 -0.04 2.79 2.57 3k85B1 ASN 33 HD21 0.09 0.03 -0.14 -0.04 7.03 6.97 3k85B1 ASN 33 HD22 0.07 -0.13 -0.21 -0.04 7.74 7.43 3k85B1 ALA 34 H -0.06 0.42 0.28 -0.55 8.40 8.49 3k85B1 ALA 34 HA -0.28 0.45 0.90 -0.75 4.34 4.65 3k85B1 ALA 34 HB3 -0.83 0.01 -0.14 -0.04 1.41 0.40 3k85B1 THR 35 H -0.05 0.39 0.19 -0.55 8.28 8.26 3k85B1 THR 35 HA -0.01 0.14 0.75 -0.75 4.39 4.51 3k85B1 THR 35 HB 0.02 0.09 0.07 -0.04 4.32 4.46 3k85B1 THR 35 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 3k85B1 ILE 36 H -0.07 0.69 0.34 -0.55 8.25 8.66 3k85B1 ILE 36 HA 0.05 0.12 1.05 -0.75 4.18 4.66 3k85B1 ILE 36 HB 0.03 -0.03 -0.01 -0.04 1.89 1.83 3k85B1 ILE 36 HG12 -0.11 0.05 -0.23 -0.04 1.49 1.15 3k85B1 ILE 36 HG13 -0.13 -0.13 -0.19 -0.04 1.21 0.71 3k85B1 ILE 36 HG23 -0.24 0.02 -0.32 -0.04 0.93 0.35 3k85B1 ILE 36 HD13 -0.22 0.02 -0.21 -0.04 0.88 0.43 3k85B1 ASN 37 H 0.01 0.57 0.20 -0.55 8.53 8.77 3k85B1 ASN 37 HA -0.56 0.10 0.32 -0.75 4.76 3.86 3k85B1 ASN 37 HB2 0.16 -0.01 0.15 -0.04 2.88 3.14 3k85B1 ASN 37 HB3 0.08 0.03 0.02 -0.04 2.79 2.89 3k85B1 ASN 37 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 3k85B1 ASN 37 HD22 0.09 -0.00 0.00 -0.04 7.74 7.79 3k85B1 LEU 38 H -0.39 0.59 -0.22 -0.55 8.37 7.81 3k85B1 LEU 38 HA -0.06 0.13 0.79 -0.75 4.35 4.46 3k85B1 LEU 38 HB2 -0.13 -0.04 0.05 -0.04 1.64 1.48 3k85B1 LEU 38 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.43 3k85B1 LEU 38 HG -0.00 0.07 -0.03 -0.04 1.64 1.64 3k85B1 LEU 38 HD13 0.02 0.08 -0.33 -0.04 0.93 0.66 3k85B1 LEU 38 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 3k85B1 TYR 39 H 0.14 0.14 0.10 -0.55 8.29 8.12 3k85B1 TYR 39 HA -0.15 0.35 1.29 -0.75 4.56 5.31 3k85B1 TYR 39 HB2 -0.90 -0.06 -0.10 -0.04 3.06 1.96 3k85B1 TYR 39 HB3 -0.63 0.09 0.07 -0.04 2.98 2.46 3k85B1 TYR 39 HD2 -0.02 0.02 -0.41 -0.04 7.15 6.70 3k85B1 TYR 39 HE2 0.06 0.06 -0.17 -0.04 6.85 6.76 3k85B1 ALA 40 H -0.15 0.58 0.42 -0.55 8.40 8.70 3k85B1 ALA 40 HA -0.07 0.09 0.90 -0.75 4.34 4.51 3k85B1 ALA 40 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 3k85B1 TYR 41 H -0.09 0.60 0.39 -0.55 8.29 8.64 3k85B1 TYR 41 HA -0.17 0.31 1.15 -0.75 4.56 5.09 3k85B1 TYR 41 HB2 -0.76 -0.09 0.03 -0.04 3.06 2.20 3k85B1 TYR 41 HB3 -0.24 0.03 0.11 -0.04 2.98 2.84 3k85B1 TYR 41 HD2 -0.43 0.11 -0.10 -0.04 7.15 6.69 3k85B1 TYR 41 HE2 -0.03 0.02 -0.15 -0.04 6.85 6.65 3k85B1 CYS 42 H -0.09 0.58 0.38 -0.55 8.50 8.83 3k85B1 CYS 42 HA -0.03 0.35 0.85 -0.75 4.58 4.99 3k85B1 CYS 42 HB2 -0.04 -0.01 -0.15 -0.04 2.97 2.73 3k85B1 CYS 42 HB3 -0.11 0.00 -0.24 -0.04 2.97 2.58 3k85B1 THR 43 H -0.10 0.44 0.40 -0.55 8.28 8.48 3k85B1 THR 43 HA -0.29 0.27 1.05 -0.75 4.39 4.66 3k85B1 THR 43 HB -0.20 0.03 0.13 -0.04 4.32 4.24 3k85B1 THR 43 HG23 -0.04 -0.05 -0.02 -0.04 1.22 1.07 3k85B1 ILE 44 H -0.34 0.79 0.36 -0.55 8.25 8.50 3k85B1 ILE 44 HA -0.31 0.25 1.14 -0.75 4.18 4.51 3k85B1 ILE 44 HB -0.64 0.01 0.08 -0.04 1.89 1.30 3k85B1 ILE 44 HG12 -0.51 0.01 -0.13 -0.04 1.49 0.82 3k85B1 ILE 44 HG13 -0.42 -0.08 -0.39 -0.04 1.21 0.28 3k85B1 ILE 44 HG23 -1.36 -0.01 -0.23 -0.04 0.93 -0.71 3k85B1 ILE 44 HD13 -0.96 0.01 -0.26 -0.04 0.88 -0.37 3k85B1 GLU 45 H -0.23 0.66 0.32 -0.55 8.60 8.80 3k85B1 GLU 45 HA -0.34 0.19 1.05 -0.75 4.29 4.43 3k85B1 GLU 45 HB2 -0.13 0.05 0.02 -0.04 2.09 2.00 3k85B1 GLU 45 HB3 -0.16 0.05 0.03 -0.04 1.99 1.87 3k85B1 GLU 45 HG2 -0.12 0.14 0.12 -0.04 2.34 2.44 3k85B1 GLU 45 HG3 -0.09 -0.15 0.15 -0.04 2.34 2.20 3k85B1 GLU 46 H -0.43 0.22 0.16 -0.55 8.60 8.01 3k85B1 GLU 46 HA -0.17 0.11 0.75 -0.75 4.29 4.22 3k85B1 GLU 46 HB2 -0.67 0.02 0.15 -0.04 2.09 1.55 3k85B1 GLU 46 HB3 -0.04 -0.03 0.23 -0.04 1.99 2.11 3k85B1 GLU 46 HG2 0.17 0.04 -0.18 -0.04 2.34 2.33 3k85B1 GLU 46 HG3 0.51 0.06 0.12 -0.04 2.34 2.99 3k85B1 THR 47 H 0.04 0.21 0.15 -0.55 8.28 8.13 3k85B1 THR 47 HA -0.00 0.19 0.77 -0.75 4.39 4.59 3k85B1 THR 47 HB -0.03 0.05 -0.06 -0.04 4.32 4.24 3k85B1 THR 47 HG23 -0.03 -0.05 -0.31 -0.04 1.22 0.79 3k85B1 ASN 48 H 0.01 0.17 0.02 -0.55 8.53 8.18 3k85B1 ASN 48 HA 0.06 0.22 0.90 -0.75 4.76 5.18 3k85B1 ASN 48 HB2 0.03 -0.01 0.21 -0.04 2.88 3.07 3k85B1 ASN 48 HB3 0.04 0.03 0.15 -0.04 2.79 2.98 3k85B1 ASN 48 HD21 0.03 0.05 -0.02 -0.04 7.03 7.06 3k85B1 ASN 48 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 3k85B1 SER 49 H 0.01 0.13 -0.25 -0.55 8.46 7.80 3k85B1 SER 49 HA 0.00 0.25 0.81 -0.75 4.49 4.81 3k85B1 SER 49 HB2 -0.02 0.05 0.11 -0.04 3.95 4.06 3k85B1 SER 49 HB3 -0.01 0.00 -0.09 -0.04 3.93 3.79 3k85B1 GLY 50 H 0.03 0.15 -0.16 -0.55 8.43 7.90 3k85B1 GLY 50 HA2 0.03 0.08 0.25 -0.51 4.01 3.87 3k85B1 GLY 50 HA3 0.02 0.05 0.32 -0.51 4.01 3.88 3k85B1 ARG 51 H -0.02 -0.03 -0.34 -0.55 8.46 7.51 3k85B1 ARG 51 HA -0.05 0.22 0.95 -0.75 4.34 4.70 3k85B1 ARG 51 HB2 -0.04 0.25 -0.15 -0.04 1.90 1.92 3k85B1 ARG 51 HB3 -0.09 -0.11 -0.12 -0.04 1.80 1.45 3k85B1 ARG 51 HG2 -0.07 -0.09 -0.05 -0.04 1.67 1.42 3k85B1 ARG 51 HG3 -0.07 0.08 0.11 -0.04 1.67 1.74 3k85B1 ARG 51 HD2 -0.02 0.04 0.05 -0.04 3.22 3.24 3k85B1 ARG 51 HD3 -0.03 0.14 -0.09 -0.04 3.22 3.20 3k85B1 ILE 52 H -0.12 0.42 0.17 -0.55 8.25 8.17 3k85B1 ILE 52 HA -0.55 0.29 0.90 -0.75 4.18 4.07 3k85B1 ILE 52 HB -0.47 0.13 -0.08 -0.04 1.89 1.42 3k85B1 ILE 52 HG12 -0.37 -0.05 -0.34 -0.04 1.49 0.69 3k85B1 ILE 52 HG13 -1.55 0.05 -0.04 -0.04 1.21 -0.36 3k85B1 ILE 52 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.69 3k85B1 ILE 52 HD13 -0.44 -0.01 -0.13 -0.04 0.88 0.27 3k85B1 GLU 53 H -0.26 0.43 0.32 -0.55 8.60 8.54 3k85B1 GLU 53 HA -0.14 0.18 1.01 -0.75 4.29 4.59 3k85B1 GLU 53 HB2 -0.11 -0.07 0.18 -0.04 2.09 2.04 3k85B1 GLU 53 HB3 -0.10 0.06 0.01 -0.04 1.99 1.92 3k85B1 GLU 53 HG2 -0.12 0.01 -0.04 -0.04 2.34 2.16 3k85B1 GLU 53 HG3 -0.13 -0.06 -0.09 -0.04 2.34 2.02 3k85B1 ILE 54 H -0.09 0.74 0.32 -0.55 8.25 8.66 3k85B1 ILE 54 HA -0.01 0.29 1.15 -0.75 4.18 4.85 3k85B1 ILE 54 HB 0.06 -0.04 0.10 -0.04 1.89 1.96 3k85B1 ILE 54 HG12 0.07 0.03 -0.14 -0.04 1.49 1.42 3k85B1 ILE 54 HG13 0.03 0.00 -0.53 -0.04 1.21 0.67 3k85B1 ILE 54 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 3k85B1 ILE 54 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 3k85B1 ASN 55 H -0.03 0.64 0.26 -0.55 8.53 8.86 3k85B1 ASN 55 HA -0.18 0.25 1.04 -0.75 4.76 5.12 3k85B1 ASN 55 HB2 -0.10 0.01 -0.01 -0.04 2.88 2.74 3k85B1 ASN 55 HB3 -0.06 -0.03 0.27 -0.04 2.79 2.93 3k85B1 ASN 55 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 3k85B1 ASN 55 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 3k85B1 ALA 56 H -0.08 0.71 0.03 -0.55 8.40 8.51 3k85B1 ALA 56 HA 0.05 0.20 0.95 -0.75 4.34 4.78 3k85B1 ALA 56 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3k85B1 TYR 57 H 0.06 0.50 0.19 -0.55 8.29 8.49 3k85B1 TYR 57 HA 0.03 0.01 0.36 -0.75 4.56 4.20 3k85B1 TYR 57 HB2 0.12 0.08 0.28 -0.04 3.06 3.50 3k85B1 TYR 57 HB3 0.04 0.02 0.08 -0.04 2.98 3.07 3k85B1 TYR 57 HD2 0.03 0.07 0.05 -0.04 7.15 7.26 3k85B1 TYR 57 HE2 -0.03 0.00 -0.00 -0.04 6.85 6.78 3k85B1 ASP 58 H 0.18 0.17 -0.35 -0.55 8.40 7.85 3k85B1 ASP 58 HA 0.12 0.15 0.56 -0.75 4.63 4.70 3k85B1 ASP 58 HB2 0.08 0.05 0.01 -0.04 2.71 2.81 3k85B1 ASP 58 HB3 0.14 -0.10 0.02 -0.04 2.70 2.71 3k85B1 ALA 59 H 0.06 0.56 -0.23 -0.55 8.40 8.25 3k85B1 ALA 59 HA 0.04 0.22 0.85 -0.75 4.34 4.69 3k85B1 ALA 59 HB3 0.04 -0.06 0.11 -0.04 1.41 1.46 3k85B1 GLN 60 H 0.04 0.27 -0.33 -0.55 8.47 7.90 3k85B1 GLN 60 HA -0.00 0.01 0.27 -0.75 4.36 3.89 3k85B1 GLN 60 HB2 0.01 0.03 -0.05 -0.04 2.15 2.11 3k85B1 GLN 60 HB3 0.01 -0.02 0.15 -0.04 2.02 2.11 3k85B1 GLN 60 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 3k85B1 GLN 60 HG3 0.04 0.08 0.07 -0.04 2.39 2.53 3k85B1 GLN 60 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 3k85B1 GLN 60 HE22 0.04 0.00 0.02 -0.04 7.69 7.71 3k85B1 CYS 61 H -0.06 0.19 -0.29 -0.55 8.50 7.79 3k85B1 CYS 61 HA -0.03 0.13 0.81 -0.75 4.58 4.73 3k85B1 CYS 61 HB2 0.02 0.20 -0.14 -0.04 2.97 3.01 3k85B1 CYS 61 HB3 0.01 -0.14 -0.04 -0.04 2.97 2.75 3k85B1 CYS 62 H -0.07 0.18 0.02 -0.55 8.50 8.08 3k85B1 CYS 62 HA -0.12 0.60 1.13 -0.75 4.58 5.44 3k85B1 CYS 62 HB2 -0.16 -0.05 -0.10 -0.04 2.97 2.61 3k85B1 CYS 62 HB3 -0.10 -0.01 0.16 -0.04 2.97 2.97 3k85B1 LYS 63 H -0.10 0.17 0.08 -0.55 8.42 8.00 3k85B1 LYS 63 HA -0.20 0.23 1.00 -0.75 4.32 4.60 3k85B1 LYS 63 HB2 -0.31 -0.01 0.04 -0.04 1.87 1.55 3k85B1 LYS 63 HB3 -0.60 0.06 0.15 -0.04 1.79 1.35 3k85B1 LYS 63 HG2 -0.14 0.06 -0.01 -0.04 1.46 1.33 3k85B1 LYS 63 HG3 -0.08 -0.12 -0.07 -0.04 1.46 1.15 3k85B1 LYS 63 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 3k85B1 LYS 63 HD3 -0.14 0.04 0.04 -0.04 1.68 1.58 3k85B1 LYS 63 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3k85B1 LYS 63 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 3k85B1 SER 64 H -0.42 0.26 0.25 -0.55 8.46 8.00 3k85B1 SER 64 HA -0.24 0.18 0.93 -0.75 4.49 4.61 3k85B1 SER 64 HB2 -0.16 -0.00 -0.07 -0.04 3.95 3.68 3k85B1 SER 64 HB3 -0.17 -0.01 0.06 -0.04 3.93 3.77 3k85B1 TYR 65 H -0.07 0.43 0.26 -0.55 8.29 8.35 3k85B1 TYR 65 HA -0.05 0.16 0.95 -0.75 4.56 4.86 3k85B1 TYR 65 HB2 -0.10 0.07 0.01 -0.04 3.06 2.99 3k85B1 TYR 65 HB3 -0.05 0.03 0.12 -0.04 2.98 3.04 3k85B1 TYR 65 HD2 -0.06 0.05 -0.02 -0.04 7.15 7.08 3k85B1 TYR 65 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.70 3k85B1 LEU 66 H 0.12 0.11 0.18 -0.55 8.37 8.24 3k85B1 LEU 66 HA 0.02 0.15 0.61 -0.75 4.35 4.37 3k85B1 LEU 66 HB2 0.04 0.00 0.12 -0.04 1.64 1.77 3k85B1 LEU 66 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 3k85B1 LEU 66 HG 0.05 -0.07 0.12 -0.04 1.64 1.70 3k85B1 LEU 66 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 3k85B1 LEU 66 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3k85B1 SER 67 H 0.01 0.42 0.04 -0.55 8.46 8.38 3k85B1 SER 67 HA -0.00 0.14 0.12 -0.75 4.49 3.99 3k85B1 SER 67 HB2 0.00 -0.09 -0.49 -0.04 3.95 3.34 3k85B1 SER 67 HB3 0.04 -0.03 -0.14 -0.04 3.93 3.76 3k85B1 SER 69 HA 0.08 -0.01 0.15 -0.75 4.49 3.95 3k85B1 SER 69 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 3k85B1 SER 69 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 3k85B1 GLN 70 H 0.07 0.33 0.21 -0.55 8.47 8.53 3k85B1 GLN 70 HA 0.08 0.13 0.71 -0.75 4.36 4.53 3k85B1 GLN 70 HB2 0.02 -0.05 -0.06 -0.04 2.15 2.02 3k85B1 GLN 70 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.93 3k85B1 GLN 70 HG2 -0.01 -0.01 -0.54 -0.04 2.40 1.80 3k85B1 GLN 70 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.17 3k85B1 GLN 70 HE21 -0.12 0.28 0.21 -0.04 6.97 7.30 3k85B1 GLN 70 HE22 -0.09 0.35 0.03 -0.04 7.69 7.94 3k85B1 LEU 71 H 0.09 0.24 0.08 -0.55 8.37 8.23 3k85B1 LEU 71 HA -0.05 0.14 0.93 -0.75 4.35 4.62 3k85B1 LEU 71 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 3k85B1 LEU 71 HB3 -0.19 0.04 0.01 -0.04 1.64 1.47 3k85B1 LEU 71 HG 0.05 0.02 -0.29 -0.04 1.64 1.38 3k85B1 LEU 71 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.60 3k85B1 LEU 71 HD23 -0.21 0.03 0.03 -0.04 0.89 0.70 3k85B1 GLU 72 H -0.06 0.13 0.08 -0.55 8.60 8.20 3k85B1 GLU 72 HA -0.03 0.06 0.33 -0.75 4.29 3.90 3k85B1 GLU 72 HB2 -0.03 0.03 -0.01 -0.04 2.09 2.04 3k85B1 GLU 72 HB3 -0.03 0.04 0.08 -0.04 1.99 2.05 3k85B1 GLU 72 HG2 -0.06 -0.07 -0.21 -0.04 2.34 1.96 3k85B1 GLU 72 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.29 3k85B1 ILE 73 H -0.02 0.18 0.08 -0.55 8.25 7.94 3k85B1 ILE 73 HA -0.03 0.14 0.73 -0.75 4.18 4.27 3k85B1 ILE 73 HB -0.01 0.04 0.19 -0.04 1.89 2.07 3k85B1 ILE 73 HG12 -0.00 0.07 -0.00 -0.04 1.49 1.51 3k85B1 ILE 73 HG13 -0.00 0.01 -0.06 -0.04 1.21 1.11 3k85B1 ILE 73 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3k85B1 ILE 73 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 3k85B1 ASP 74 H -0.04 0.37 -0.02 -0.55 8.40 8.17 3k85B1 ASP 74 HA -0.00 0.09 0.33 -0.75 4.63 4.29 3k85B1 ASP 74 HB2 0.02 -0.10 -0.01 -0.04 2.71 2.59 3k85B1 ASP 74 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3k85B1 GLY 75 H 0.00 0.00 -0.34 -0.55 8.43 7.55 3k85B1 GLY 75 HA2 0.01 0.02 0.19 -0.51 4.01 3.73 3k85B1 GLY 75 HA3 0.01 0.25 0.80 -0.51 4.01 4.56 3k85B1 GLU 76 H 0.02 0.01 -0.03 -0.55 8.60 8.05 3k85B1 GLU 76 HA 0.03 0.24 0.87 -0.75 4.29 4.68 3k85B1 GLU 76 HB2 0.07 -0.05 0.08 -0.04 2.09 2.15 3k85B1 GLU 76 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 3k85B1 GLU 76 HG2 0.03 0.12 -0.11 -0.04 2.34 2.34 3k85B1 GLU 76 HG3 0.03 -0.02 -0.29 -0.04 2.34 2.01 3k85B1 ALA 77 H 0.04 0.29 0.12 -0.55 8.40 8.30 3k85B1 ALA 77 HA 0.05 0.00 0.33 -0.75 4.34 3.96 3k85B1 ALA 77 HB3 0.06 0.08 0.04 -0.04 1.41 1.55 3k85B1 SER 78 H 0.03 0.17 -0.21 -0.55 8.46 7.90 3k85B1 SER 78 HA 0.02 0.12 0.28 -0.75 4.49 4.15 3k85B1 SER 78 HB2 0.02 0.01 0.00 -0.04 3.95 3.94 3k85B1 SER 78 HB3 0.01 0.12 -0.03 -0.04 3.93 3.99 3k85B1 LEU 79 H 0.04 0.07 -0.17 -0.55 8.37 7.76 3k85B1 LEU 79 HA 0.04 0.14 0.32 -0.75 4.35 4.10 3k85B1 LEU 79 HB2 0.05 -0.11 0.03 -0.04 1.64 1.57 3k85B1 LEU 79 HB3 0.06 0.08 -0.12 -0.04 1.64 1.61 3k85B1 LEU 79 HG 0.03 0.16 0.01 -0.04 1.64 1.80 3k85B1 LEU 79 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3k85B1 LEU 79 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3k85B1 ILE 80 H 0.08 0.03 -0.31 -0.55 8.25 7.50 3k85B1 ILE 80 HA 0.17 0.10 0.41 -0.75 4.18 4.10 3k85B1 ILE 80 HB 0.10 0.04 0.06 -0.04 1.89 2.05 3k85B1 ILE 80 HG12 0.12 0.06 -0.10 -0.04 1.49 1.53 3k85B1 ILE 80 HG13 0.09 -0.10 -0.07 -0.04 1.21 1.08 3k85B1 ILE 80 HG23 0.21 0.02 -0.21 -0.04 0.93 0.91 3k85B1 ILE 80 HD13 0.08 0.00 -0.12 -0.04 0.88 0.80 3k85B1 LYS 81 H 0.07 0.57 -0.05 -0.55 8.42 8.46 3k85B1 LYS 81 HA 0.13 0.01 0.38 -0.75 4.32 4.08 3k85B1 LYS 81 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 3k85B1 LYS 81 HB3 0.01 0.11 -0.01 -0.04 1.79 1.86 3k85B1 LYS 81 HG2 -0.08 -0.06 0.00 -0.04 1.46 1.29 3k85B1 LYS 81 HG3 0.02 0.02 0.11 -0.04 1.46 1.56 3k85B1 LYS 81 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 3k85B1 LYS 81 HD3 -0.10 0.21 0.02 -0.04 1.68 1.77 3k85B1 LYS 81 HE2 -0.44 -0.05 -0.01 -0.04 2.99 2.45 3k85B1 LYS 81 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 3k85B1 GLY 82 H 0.05 0.83 -0.17 -0.55 8.43 8.59 3k85B1 GLY 82 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 3k85B1 GLY 82 HA3 0.02 0.07 0.24 -0.51 4.01 3.84 3k85B1 VAL 83 H 0.07 0.46 -0.27 -0.55 8.24 7.95 3k85B1 VAL 83 HA -0.02 0.02 0.39 -0.75 4.13 3.77 3k85B1 VAL 83 HB 0.15 0.05 0.09 -0.04 2.12 2.37 3k85B1 VAL 83 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 3k85B1 VAL 83 HG23 0.08 0.08 0.03 -0.04 0.95 1.10 3k85B1 TYR 84 H 0.15 0.57 -0.07 -0.55 8.29 8.39 3k85B1 TYR 84 HA -0.54 -0.01 0.30 -0.75 4.56 3.56 3k85B1 TYR 84 HB2 0.23 -0.01 0.04 -0.04 3.06 3.28 3k85B1 TYR 84 HB3 0.07 0.07 0.13 -0.04 2.98 3.21 3k85B1 TYR 84 HD2 0.19 -0.04 -0.12 -0.04 7.15 7.15 3k85B1 TYR 84 HE2 0.29 0.00 -0.22 -0.04 6.85 6.88 3k85B1 ASN 85 H 0.07 0.67 -0.13 -0.55 8.53 8.59 3k85B1 ASN 85 HA -0.17 0.08 0.44 -0.75 4.76 4.35 3k85B1 ASN 85 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 3k85B1 ASN 85 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.68 3k85B1 ASN 85 HD21 0.03 0.45 0.05 -0.04 7.03 7.52 3k85B1 ASN 85 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.59 3k85B1 ARG 86 H -0.08 0.45 -0.14 -0.55 8.46 8.14 3k85B1 ARG 86 HA -0.09 -0.03 0.41 -0.75 4.34 3.88 3k85B1 ARG 86 HB2 -0.05 -0.01 0.13 -0.04 1.90 1.93 3k85B1 ARG 86 HB3 -0.07 0.16 0.15 -0.04 1.80 2.00 3k85B1 ARG 86 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 3k85B1 ARG 86 HG3 -0.06 0.00 -0.26 -0.04 1.67 1.32 3k85B1 ARG 86 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.09 3k85B1 ARG 86 HD3 -0.08 -0.04 0.12 -0.04 3.22 3.18 3k85B1 ILE 87 H -0.21 0.53 -0.25 -0.55 8.25 7.77 3k85B1 ILE 87 HA 0.03 -0.02 0.30 -0.75 4.18 3.74 3k85B1 ILE 87 HB -0.46 0.14 0.07 -0.04 1.89 1.60 3k85B1 ILE 87 HG12 -0.29 0.35 0.01 -0.04 1.49 1.52 3k85B1 ILE 87 HG13 -0.74 -0.09 -0.14 -0.04 1.21 0.20 3k85B1 ILE 87 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.55 3k85B1 ILE 87 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.68 3k85B1 ILE 88 H -0.33 0.55 -0.09 -0.55 8.25 7.83 3k85B1 ILE 88 HA -0.13 -0.02 0.40 -0.75 4.18 3.68 3k85B1 ILE 88 HB -0.23 0.07 0.18 -0.04 1.89 1.87 3k85B1 ILE 88 HG12 -0.89 0.25 0.06 -0.04 1.49 0.87 3k85B1 ILE 88 HG13 -0.71 0.10 -0.03 -0.04 1.21 0.53 3k85B1 ILE 88 HG23 -0.09 0.04 -0.02 -0.04 0.93 0.81 3k85B1 ILE 88 HD13 -0.27 -0.03 -0.15 -0.04 0.88 0.39 3k85B1 ARG 89 H -0.13 0.50 -0.13 -0.55 8.46 8.14 3k85B1 ARG 89 HA -0.08 0.03 0.44 -0.75 4.34 3.97 3k85B1 ARG 89 HB2 -0.10 0.05 0.17 -0.04 1.90 1.98 3k85B1 ARG 89 HB3 -0.08 -0.07 0.00 -0.04 1.80 1.61 3k85B1 ARG 89 HG2 -0.07 -0.04 0.01 -0.04 1.67 1.52 3k85B1 ARG 89 HG3 -0.09 0.35 0.05 -0.04 1.67 1.95 3k85B1 ARG 89 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.06 3k85B1 ARG 89 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.03 3k85B1 ASP 90 H -0.17 0.71 0.06 -0.55 8.40 8.45 3k85B1 ASP 90 HA -0.27 -0.02 0.37 -0.75 4.63 3.96 3k85B1 ASP 90 HB2 -0.37 0.13 0.08 -0.04 2.71 2.51 3k85B1 ASP 90 HB3 -0.84 -0.05 -0.00 -0.04 2.70 1.77 3k85B1 TYR 91 H -0.12 0.25 -0.57 -0.55 8.29 7.30 3k85B1 TYR 91 HA -0.05 0.16 0.92 -0.75 4.56 4.83 3k85B1 TYR 91 HB2 -0.10 0.11 -0.02 -0.04 3.06 3.01 3k85B1 TYR 91 HB3 -0.07 -0.05 0.05 -0.04 2.98 2.86 3k85B1 TYR 91 HD2 -0.08 0.15 -0.00 -0.04 7.15 7.18 3k85B1 TYR 91 HE2 -0.05 -0.05 -0.09 -0.04 6.85 6.62 3k85B1 ARG 92 H -0.05 0.28 -0.10 -0.55 8.46 8.04 3k85B1 ARG 92 HA -0.03 0.09 0.40 -0.75 4.34 4.05 3k85B1 ARG 92 HB2 -0.01 0.09 -0.09 -0.04 1.90 1.86 3k85B1 ARG 92 HB3 -0.02 -0.10 0.17 -0.04 1.80 1.81 3k85B1 ARG 92 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.60 3k85B1 ARG 92 HG3 -0.06 0.15 -0.13 -0.04 1.67 1.59 3k85B1 ARG 92 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 3k85B1 ARG 92 HD3 -0.03 0.01 -0.11 -0.04 3.22 3.05 3k85B1 LEU 93 H -0.01 0.20 -0.01 -0.55 8.37 8.01 3k85B1 LEU 93 HA -0.01 0.09 0.73 -0.75 4.35 4.42 3k85B1 LEU 93 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.50 3k85B1 LEU 93 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.58 3k85B1 LEU 93 HG 0.05 -0.03 -0.28 -0.04 1.64 1.34 3k85B1 LEU 93 HD13 -0.14 -0.01 -0.11 -0.04 0.93 0.63 3k85B1 LEU 93 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 3k85B1 GLU 94 H 0.01 0.04 0.12 -0.55 8.60 8.23 3k85B1 GLU 94 HA 0.03 0.06 0.43 -0.75 4.29 4.06 3k85B1 GLU 94 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 3k85B1 GLU 94 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 3k85B1 GLU 94 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 3k85B1 GLU 94 HG3 0.01 -0.02 0.11 -0.04 2.34 2.40 3k85B1 PRO 95 HA 0.21 0.05 0.25 -0.51 4.44 4.45 3k85B1 PRO 95 HB2 0.11 -0.04 -0.09 -0.04 2.28 2.21 3k85B1 PRO 95 HB3 0.16 -0.02 -0.51 -0.04 2.02 1.60 3k85B1 PRO 95 HG2 0.07 0.02 0.18 -0.04 2.03 2.26 3k85B1 PRO 95 HG3 0.09 0.11 -0.01 -0.04 2.03 2.18 3k85B1 PRO 95 HD2 0.06 0.02 0.17 -0.04 3.68 3.89 3k85B1 PRO 95 HD3 0.05 0.11 0.20 -0.04 3.65 3.97 3k85B1 LYS 96 H 0.44 0.14 0.08 -0.55 8.42 8.52 3k85B1 LYS 96 HA 0.27 0.19 0.90 -0.75 4.32 4.93 3k85B1 LYS 96 HB2 0.62 -0.01 -0.04 -0.04 1.87 2.39 3k85B1 LYS 96 HB3 0.79 -0.03 -0.16 -0.04 1.79 2.35 3k85B1 LYS 96 HG2 0.16 -0.01 -0.10 -0.04 1.46 1.47 3k85B1 LYS 96 HG3 0.30 -0.04 0.00 -0.04 1.46 1.69 3k85B1 LYS 96 HD2 0.15 0.30 -0.48 -0.04 1.69 1.62 3k85B1 LYS 96 HD3 0.13 0.13 -0.29 -0.04 1.68 1.61 3k85B1 LYS 96 HE2 -0.11 -0.03 -0.07 -0.04 2.99 2.75 3k85B1 LYS 96 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 3k85B1 SER 97 H 0.31 0.23 0.16 -0.55 8.46 8.62 3k85B1 SER 97 HA 0.01 0.42 1.00 -0.75 4.49 5.16 3k85B1 SER 97 HB2 0.09 -0.05 0.04 -0.04 3.95 3.99 3k85B1 SER 97 HB3 0.11 0.49 0.24 -0.04 3.93 4.73 3k85B1 PHE 98 H -0.34 0.49 0.39 -0.55 8.34 8.33 3k85B1 PHE 98 HA -0.12 -0.16 0.81 -0.75 4.62 4.40 3k85B1 PHE 98 HB2 -0.39 0.04 -0.15 -0.04 3.15 2.61 3k85B1 PHE 98 HB3 -0.14 0.12 -0.28 -0.04 3.06 2.72 3k85B1 PHE 98 HD2 0.05 -0.02 -0.60 -0.04 7.28 6.68 3k85B1 PHE 98 HE2 0.08 0.00 -0.17 -0.04 7.38 7.25 3k85B1 PHE 98 HZ 0.00 -0.01 -0.14 -0.04 7.32 7.14 3k85B1 LYS 99 H -0.00 0.79 0.39 -0.55 8.42 9.05 3k85B1 LYS 99 HA -0.10 0.09 0.99 -0.75 4.32 4.55 3k85B1 LYS 99 HB2 -0.07 -0.05 0.03 -0.04 1.87 1.75 3k85B1 LYS 99 HB3 -0.06 0.00 0.17 -0.04 1.79 1.86 3k85B1 LYS 99 HG2 -0.05 0.04 -0.20 -0.04 1.46 1.21 3k85B1 LYS 99 HG3 -0.07 -0.04 -0.00 -0.04 1.46 1.31 3k85B1 LYS 99 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.54 3k85B1 LYS 99 HD3 -0.04 -0.00 -0.09 -0.04 1.68 1.51 3k85B1 LYS 99 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 3k85B1 LYS 99 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.82 3k85B1 ILE 100 H 0.01 0.71 0.33 -0.55 8.25 8.75 3k85B1 ILE 100 HA -0.04 0.38 1.24 -0.75 4.18 5.02 3k85B1 ILE 100 HB 0.20 -0.01 -0.09 -0.04 1.89 1.95 3k85B1 ILE 100 HG12 0.02 -0.06 -0.32 -0.04 1.49 1.08 3k85B1 ILE 100 HG13 -0.11 0.15 0.02 -0.04 1.21 1.23 3k85B1 ILE 100 HG23 0.19 -0.00 0.02 -0.04 0.93 1.10 3k85B1 ILE 100 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.70 3k85B1 THR 101 H -0.03 0.55 0.38 -0.55 8.28 8.63 3k85B1 THR 101 HA 0.04 0.16 1.03 -0.75 4.39 4.86 3k85B1 THR 101 HB 0.05 -0.02 0.09 -0.04 4.32 4.39 3k85B1 THR 101 HG23 0.19 0.02 0.03 -0.04 1.22 1.42 3k85B1 THR 102 H 0.15 0.58 0.40 -0.55 8.28 8.86 3k85B1 THR 102 HA 0.10 0.34 0.98 -0.75 4.39 5.05 3k85B1 THR 102 HB 0.08 -0.13 -0.02 -0.04 4.32 4.21 3k85B1 THR 102 HG23 0.08 -0.02 -0.19 -0.04 1.22 1.05 3k85B1 TYR 103 H 0.03 0.55 0.31 -0.55 8.29 8.63 3k85B1 TYR 103 HA 0.15 -0.09 0.53 -0.75 4.56 4.39 3k85B1 TYR 103 HB2 0.03 0.04 0.12 -0.04 3.06 3.21 3k85B1 TYR 103 HB3 0.13 0.03 -0.16 -0.04 2.98 2.94 3k85B1 TYR 103 HD2 0.01 0.06 -0.25 -0.04 7.15 6.93 3k85B1 TYR 103 HE2 -0.23 0.03 -0.14 -0.04 6.85 6.46 3k85B1 ASN 104 H 0.25 0.15 0.15 -0.55 8.53 8.53 3k85B1 ASN 104 HA 0.10 0.28 1.09 -0.75 4.76 5.47 3k85B1 ASN 104 HB2 0.08 -0.09 -0.06 -0.04 2.88 2.77 3k85B1 ASN 104 HB3 0.09 0.05 -0.04 -0.04 2.79 2.85 3k85B1 ASN 104 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 3k85B1 ASN 104 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.61 3k85B1 ASP 105 H 0.11 0.41 0.23 -0.55 8.40 8.61 3k85B1 ASP 105 HA 0.17 0.14 0.74 -0.75 4.63 4.92 3k85B1 ASP 105 HB2 0.09 -0.02 0.12 -0.04 2.71 2.85 3k85B1 ASP 105 HB3 0.10 0.05 0.14 -0.04 2.70 2.94 3k85B1 ALA 106 H 0.05 0.10 -0.09 -0.55 8.40 7.91 3k85B1 ALA 106 HA -0.02 0.23 0.73 -0.75 4.34 4.53 3k85B1 ALA 106 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.27 3k85B1 PRO 107 HA 0.04 0.05 0.31 -0.51 4.44 4.32 3k85B1 PRO 107 HB2 0.04 -0.09 0.03 -0.04 2.28 2.22 3k85B1 PRO 107 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 3k85B1 PRO 107 HG2 0.06 -0.03 -0.07 -0.04 2.03 1.95 3k85B1 PRO 107 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 3k85B1 PRO 107 HD2 -0.05 0.15 0.16 -0.04 3.68 3.91 3k85B1 PRO 107 HD3 -0.02 0.18 0.11 -0.04 3.65 3.87 3k85B1 ALA 108 H 0.04 0.12 0.13 -0.55 8.40 8.14 3k85B1 ALA 108 HA 0.03 0.04 0.36 -0.75 4.34 4.02 3k85B1 ALA 108 HB3 0.03 0.00 0.12 -0.04 1.41 1.53 3k85B1 GLY 109 H 0.04 0.06 -0.11 -0.55 8.43 7.87 3k85B1 GLY 109 HA2 0.03 0.03 0.46 -0.51 4.01 4.02 3k85B1 GLY 109 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 3k85B1 SER 110 H 0.08 0.18 0.03 -0.55 8.46 8.20 3k85B1 SER 110 HA 0.18 0.25 0.38 -0.75 4.49 4.54 3k85B1 SER 110 HB2 0.04 0.09 -0.25 -0.04 3.95 3.80 3k85B1 SER 110 HB3 0.17 0.03 -0.05 -0.04 3.93 4.03 3k85B1 GLY 111 H -0.01 0.72 -0.37 -0.55 8.43 8.22 3k85B1 GLY 111 HA2 -0.02 -0.17 0.19 -0.51 4.01 3.50 3k85B1 GLY 111 HA3 -0.05 0.50 0.26 -0.51 4.01 4.20 3k85B1 LEU 112 H -0.05 0.11 -0.00 -0.55 8.37 7.88 3k85B1 LEU 112 HA -0.08 0.34 0.91 -0.75 4.35 4.77 3k85B1 LEU 112 HB2 -0.07 -0.06 -0.01 -0.04 1.64 1.46 3k85B1 LEU 112 HB3 -0.10 -0.03 0.19 -0.04 1.64 1.67 3k85B1 LEU 112 HG -0.28 0.09 -0.39 -0.04 1.64 1.02 3k85B1 LEU 112 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3k85B1 LEU 112 HD23 -0.39 0.06 -0.04 -0.04 0.89 0.48 3k85B1 GLY 113 H -0.01 0.10 -0.04 -0.55 8.43 7.93 3k85B1 GLY 113 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 3k85B1 GLY 113 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 3k85B1 THR 114 H -0.01 0.07 -0.14 -0.55 8.28 7.65 3k85B1 THR 114 HA 0.00 0.08 0.22 -0.75 4.39 3.94 3k85B1 THR 114 HB 0.02 0.05 0.18 -0.04 4.32 4.52 3k85B1 THR 114 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.00 3k85B1 SER 115 H 0.02 0.09 -0.15 -0.55 8.46 7.86 3k85B1 SER 115 HA 0.02 0.06 0.33 -0.75 4.49 4.15 3k85B1 SER 115 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 3k85B1 SER 115 HB3 0.02 -0.08 -0.01 -0.04 3.93 3.83 3k85B1 SER 116 H 0.03 -0.00 -0.21 -0.55 8.46 7.72 3k85B1 SER 116 HA 0.03 0.06 0.36 -0.75 4.49 4.19 3k85B1 SER 116 HB2 0.05 0.07 -0.14 -0.04 3.95 3.89 3k85B1 SER 116 HB3 0.06 -0.05 -0.27 -0.04 3.93 3.64 3k85B1 THR 117 H 0.02 0.61 -0.31 -0.55 8.28 8.05 3k85B1 THR 117 HA 0.02 0.02 0.21 -0.75 4.39 3.89 3k85B1 THR 117 HB -0.00 0.11 -0.03 -0.04 4.32 4.36 3k85B1 THR 117 HG23 -0.02 -0.05 -0.21 -0.04 1.22 0.90 3k85B1 VAL 119 HA 0.05 -0.10 0.23 -0.75 4.13 3.55 3k85B1 VAL 119 HB 0.03 0.08 0.06 -0.04 2.12 2.25 3k85B1 VAL 119 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 3k85B1 VAL 119 HG23 0.03 0.05 0.02 -0.04 0.95 1.00 3k85B1 VAL 120 H 0.02 0.69 -0.60 -0.55 8.24 7.80 3k85B1 VAL 120 HA 0.02 -0.02 0.34 -0.75 4.13 3.72 3k85B1 VAL 120 HB 0.01 0.13 0.05 -0.04 2.12 2.27 3k85B1 VAL 120 HG13 -0.00 -0.03 -0.28 -0.04 0.97 0.62 3k85B1 VAL 120 HG23 0.01 0.06 -0.01 -0.04 0.95 0.96 3k85B1 CYS 121 H 0.00 0.69 0.25 -0.55 8.50 8.90 3k85B1 CYS 121 HA -0.03 0.03 0.19 -0.75 4.58 4.01 3k85B1 CYS 121 HB2 -0.04 0.11 -0.01 -0.04 2.97 2.99 3k85B1 CYS 121 HB3 -0.02 -0.03 -0.19 -0.04 2.97 2.69 3k85B1 ILE 122 H 0.04 0.19 -0.38 -0.55 8.25 7.55 3k85B1 ILE 122 HA 0.02 0.02 0.27 -0.75 4.18 3.73 3k85B1 ILE 122 HB 0.13 0.15 -0.02 -0.04 1.89 2.11 3k85B1 ILE 122 HG12 0.06 -0.02 -0.14 -0.04 1.49 1.34 3k85B1 ILE 122 HG13 0.05 0.01 -0.14 -0.04 1.21 1.09 3k85B1 ILE 122 HG23 0.33 -0.01 -0.15 -0.04 0.93 1.06 3k85B1 ILE 122 HD13 0.10 -0.01 -0.22 -0.04 0.88 0.71 3k85B1 LEU 123 H 0.08 0.65 -0.25 -0.55 8.37 8.32 3k85B1 LEU 123 HA 0.19 -0.01 0.32 -0.75 4.35 4.10 3k85B1 LEU 123 HB2 0.05 0.17 0.17 -0.04 1.64 1.99 3k85B1 LEU 123 HB3 0.05 -0.05 -0.10 -0.04 1.64 1.50 3k85B1 LEU 123 HG 0.06 0.04 -0.06 -0.04 1.64 1.64 3k85B1 LEU 123 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.73 3k85B1 LEU 123 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 3k85B1 LYS 124 H 0.03 0.75 -0.13 -0.55 8.42 8.52 3k85B1 LYS 124 HA 0.02 -0.01 0.28 -0.75 4.32 3.86 3k85B1 LYS 124 HB2 -0.01 0.15 0.03 -0.04 1.87 2.00 3k85B1 LYS 124 HB3 -0.03 -0.03 -0.24 -0.04 1.79 1.46 3k85B1 LYS 124 HG2 0.00 0.00 -0.09 -0.04 1.46 1.33 3k85B1 LYS 124 HG3 0.01 -0.02 -0.26 -0.04 1.46 1.15 3k85B1 LYS 124 HD2 0.04 -0.11 -0.10 -0.04 1.69 1.48 3k85B1 LYS 124 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3k85B1 LYS 124 HE2 0.05 0.22 -0.19 -0.04 2.99 3.02 3k85B1 LYS 124 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 3k85B1 ALA 125 H -0.02 0.46 -0.45 -0.55 8.40 7.85 3k85B1 ALA 125 HA -0.13 0.03 0.27 -0.75 4.34 3.75 3k85B1 ALA 125 HB3 -0.22 0.03 -0.09 -0.04 1.41 1.09 3k85B1 PHE 126 H 0.14 0.58 -0.12 -0.55 8.34 8.39 3k85B1 PHE 126 HA 0.28 -0.02 0.33 -0.75 4.62 4.45 3k85B1 PHE 126 HB2 0.03 0.14 0.12 -0.04 3.15 3.40 3k85B1 PHE 126 HB3 -0.01 -0.02 -0.11 -0.04 3.06 2.88 3k85B1 PHE 126 HD2 0.07 0.09 -0.14 -0.04 7.28 7.26 3k85B1 PHE 126 HE2 0.15 -0.02 -0.12 -0.04 7.38 7.34 3k85B1 PHE 126 HZ 0.21 -0.03 -0.11 -0.04 7.32 7.35 3k85B1 ILE 127 H 0.12 0.79 -0.16 -0.55 8.25 8.45 3k85B1 ILE 127 HA -0.02 -0.09 0.33 -0.75 4.18 3.64 3k85B1 ILE 127 HB 0.03 0.11 0.10 -0.04 1.89 2.08 3k85B1 ILE 127 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.33 3k85B1 ILE 127 HG13 0.06 0.13 -0.09 -0.04 1.21 1.26 3k85B1 ILE 127 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.84 3k85B1 ILE 127 HD13 0.02 -0.00 -0.19 -0.04 0.88 0.66 3k85B1 GLU 128 H 0.04 0.57 -0.23 -0.55 8.60 8.43 3k85B1 GLU 128 HA 0.03 0.00 0.44 -0.75 4.29 4.01 3k85B1 GLU 128 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 3k85B1 GLU 128 HB3 -0.01 0.10 0.15 -0.04 1.99 2.19 3k85B1 GLU 128 HG2 -0.06 -0.02 -0.11 -0.04 2.34 2.12 3k85B1 GLU 128 HG3 0.02 0.00 -0.18 -0.04 2.34 2.14 3k85B1 TRP 129 H 0.18 0.78 -0.01 -0.55 7.97 8.37 3k85B1 TRP 129 HA -0.09 -0.00 0.41 -0.75 4.62 4.18 3k85B1 TRP 129 HB2 -0.23 -0.09 0.04 -0.04 3.23 2.90 3k85B1 TRP 129 HB3 -0.22 0.15 0.14 -0.04 3.23 3.26 3k85B1 TRP 129 HD1 -0.66 -0.05 -0.13 -0.04 7.22 6.34 3k85B1 TRP 129 HE1 -0.33 -0.03 -0.16 -0.04 10.20 9.63 3k85B1 TRP 129 HE3 -0.06 0.05 0.14 -0.04 7.59 7.68 3k85B1 TRP 129 HZ2 0.10 -0.03 -0.11 -0.04 7.44 7.35 3k85B1 TRP 129 HZ3 0.00 -0.00 0.05 -0.04 7.13 7.14 3k85B1 TRP 129 HH2 0.05 0.00 0.03 -0.04 7.19 7.23 3k85B1 LEU 130 H -0.07 0.53 -0.26 -0.55 8.37 8.02 3k85B1 LEU 130 HA -0.42 0.17 0.87 -0.75 4.35 4.22 3k85B1 LEU 130 HB2 -0.31 0.03 -0.06 -0.04 1.64 1.26 3k85B1 LEU 130 HB3 -0.41 -0.03 0.05 -0.04 1.64 1.21 3k85B1 LEU 130 HG -1.28 -0.09 -0.34 -0.04 1.64 -0.10 3k85B1 LEU 130 HD13 -0.22 -0.02 -0.13 -0.04 0.93 0.52 3k85B1 LEU 130 HD23 -1.38 0.03 -0.11 -0.04 0.89 -0.60 3k85B1 SER 131 H -0.06 0.27 -0.23 -0.55 8.46 7.90 3k85B1 SER 131 HA -0.04 0.09 0.36 -0.75 4.49 4.15 3k85B1 SER 131 HB2 -0.08 0.11 -0.25 -0.04 3.95 3.68 3k85B1 SER 131 HB3 -0.05 -0.09 0.21 -0.04 3.93 3.96 3k85B1 LEU 132 H -0.12 0.19 -0.01 -0.55 8.37 7.89 3k85B1 LEU 132 HA -0.29 0.17 0.40 -0.75 4.35 3.88 3k85B1 LEU 132 HB2 -0.10 -0.10 0.02 -0.04 1.64 1.43 3k85B1 LEU 132 HB3 -0.23 0.00 -0.13 -0.04 1.64 1.24 3k85B1 LEU 132 HG -0.19 0.04 -0.21 -0.04 1.64 1.23 3k85B1 LEU 132 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.57 3k85B1 LEU 132 HD23 -0.85 0.04 -0.18 -0.04 0.89 -0.13 3k85B1 PRO 133 HA -0.00 0.07 0.43 -0.51 4.44 4.43 3k85B1 PRO 133 HB2 0.03 -0.05 0.19 -0.04 2.28 2.40 3k85B1 PRO 133 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3k85B1 PRO 133 HG2 0.11 -0.02 0.08 -0.04 2.03 2.16 3k85B1 PRO 133 HG3 0.07 0.04 0.10 -0.04 2.03 2.19 3k85B1 PRO 133 HD2 -0.17 0.07 0.12 -0.04 3.68 3.65 3k85B1 PRO 133 HD3 -0.09 0.25 0.22 -0.04 3.65 3.99 3k85B1 LEU 134 H 0.00 0.68 0.01 -0.55 8.37 8.52 3k85B1 LEU 134 HA 0.04 0.06 0.85 -0.75 4.35 4.55 3k85B1 LEU 134 HB2 0.02 0.05 -0.07 -0.04 1.64 1.61 3k85B1 LEU 134 HB3 0.03 -0.04 -0.18 -0.04 1.64 1.41 3k85B1 LEU 134 HG 0.10 -0.01 -0.56 -0.04 1.64 1.12 3k85B1 LEU 134 HD13 0.11 0.00 -0.19 -0.04 0.93 0.81 3k85B1 LEU 134 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 3k85B1 GLY 135 H 0.04 0.05 0.06 -0.55 8.43 8.03 3k85B1 GLY 135 HA2 -0.02 0.30 0.71 -0.51 4.01 4.49 3k85B1 GLY 135 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 3k85B1 ASP 136 H -0.15 0.21 0.13 -0.55 8.40 8.03 3k85B1 ASP 136 HA -0.37 0.15 0.29 -0.75 4.63 3.95 3k85B1 ASP 136 HB2 -0.79 -0.09 0.14 -0.04 2.71 1.92 3k85B1 ASP 136 HB3 -2.24 0.06 -0.05 -0.04 2.70 0.43 3k85B1 TYR 137 H 0.10 0.12 -0.06 -0.55 8.29 7.89 3k85B1 TYR 137 HA 0.35 0.09 0.37 -0.75 4.56 4.61 3k85B1 TYR 137 HB2 0.13 -0.06 0.10 -0.04 3.06 3.20 3k85B1 TYR 137 HB3 0.17 0.06 -0.03 -0.04 2.98 3.14 3k85B1 TYR 137 HD2 0.27 -0.03 0.05 -0.04 7.15 7.40 3k85B1 TYR 137 HE2 0.09 0.10 0.04 -0.04 6.85 7.04 3k85B1 GLU 138 H 0.15 0.04 -0.23 -0.55 8.60 8.01 3k85B1 GLU 138 HA 0.10 0.06 0.35 -0.75 4.29 4.05 3k85B1 GLU 138 HB2 0.06 -0.00 0.07 -0.04 2.09 2.18 3k85B1 GLU 138 HB3 0.07 0.08 0.02 -0.04 1.99 2.12 3k85B1 GLU 138 HG2 0.07 0.15 0.08 -0.04 2.34 2.60 3k85B1 GLU 138 HG3 0.08 0.05 0.04 -0.04 2.34 2.46 3k85B1 THR 139 H -0.01 0.69 -0.27 -0.55 8.28 8.14 3k85B1 THR 139 HA 0.01 0.01 0.28 -0.75 4.39 3.93 3k85B1 THR 139 HB -0.10 0.09 0.04 -0.04 4.32 4.32 3k85B1 THR 139 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 3k85B1 SER 140 H -0.11 0.64 -0.09 -0.55 8.46 8.35 3k85B1 SER 140 HA -0.18 0.03 0.27 -0.75 4.49 3.84 3k85B1 SER 140 HB2 -0.67 0.11 0.07 -0.04 3.95 3.41 3k85B1 SER 140 HB3 -1.58 -0.12 -0.16 -0.04 3.93 2.03 3k85B1 ARG 141 H -0.01 0.62 -0.18 -0.55 8.46 8.33 3k85B1 ARG 141 HA 0.13 -0.02 0.38 -0.75 4.34 4.08 3k85B1 ARG 141 HB2 0.15 0.09 0.10 -0.04 1.90 2.20 3k85B1 ARG 141 HB3 0.09 0.10 0.15 -0.04 1.80 2.10 3k85B1 ARG 141 HG2 0.11 -0.05 -0.11 -0.04 1.67 1.59 3k85B1 ARG 141 HG3 0.14 0.00 0.01 -0.04 1.67 1.78 3k85B1 ARG 141 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.24 3k85B1 ARG 141 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 3k85B1 LEU 142 H 0.04 0.89 -0.03 -0.55 8.37 8.73 3k85B1 LEU 142 HA 0.05 -0.03 0.34 -0.75 4.35 3.94 3k85B1 LEU 142 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 3k85B1 LEU 142 HB3 0.03 0.07 0.06 -0.04 1.64 1.76 3k85B1 LEU 142 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 3k85B1 LEU 142 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 3k85B1 LEU 142 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 3k85B1 ALA 143 H 0.02 0.70 -0.30 -0.55 8.40 8.28 3k85B1 ALA 143 HA 0.03 -0.00 0.32 -0.75 4.34 3.93 3k85B1 ALA 143 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3k85B1 TYR 144 H 0.16 0.72 -0.04 -0.55 8.29 8.58 3k85B1 TYR 144 HA 0.04 -0.05 0.41 -0.75 4.56 4.20 3k85B1 TYR 144 HB2 0.09 -0.01 0.13 -0.04 3.06 3.23 3k85B1 TYR 144 HB3 0.08 0.13 0.19 -0.04 2.98 3.33 3k85B1 TYR 144 HD2 0.08 -0.03 -0.04 -0.04 7.15 7.12 3k85B1 TYR 144 HE2 0.04 0.18 -0.07 -0.04 6.85 6.96 3k85B1 GLU 145 H 0.18 0.77 -0.03 -0.55 8.60 8.97 3k85B1 GLU 145 HA 0.02 -0.03 0.34 -0.75 4.29 3.87 3k85B1 GLU 145 HB2 0.07 0.16 0.13 -0.04 2.09 2.41 3k85B1 GLU 145 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.90 3k85B1 GLU 145 HG2 0.08 -0.05 0.01 -0.04 2.34 2.34 3k85B1 GLU 145 HG3 0.18 -0.01 0.02 -0.04 2.34 2.49 3k85B1 ILE 146 H 0.01 0.65 -0.23 -0.55 8.25 8.12 3k85B1 ILE 146 HA -0.02 -0.04 0.46 -0.75 4.18 3.82 3k85B1 ILE 146 HB 0.00 0.12 0.11 -0.04 1.89 2.08 3k85B1 ILE 146 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 3k85B1 ILE 146 HG13 0.00 0.20 0.09 -0.04 1.21 1.45 3k85B1 ILE 146 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.60 3k85B1 ILE 146 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.72 3k85B1 GLU 147 H -0.05 0.62 -0.08 -0.55 8.60 8.55 3k85B1 GLU 147 HA -0.04 0.03 0.55 -0.75 4.29 4.09 3k85B1 GLU 147 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 3k85B1 GLU 147 HB3 -0.06 0.05 0.10 -0.04 1.99 2.03 3k85B1 GLU 147 HG2 -0.05 0.05 -0.31 -0.04 2.34 1.98 3k85B1 GLU 147 HG3 -0.02 -0.05 -0.07 -0.04 2.34 2.16 3k85B1 ARG 148 H -0.27 0.97 0.14 -0.55 8.46 8.74 3k85B1 ARG 148 HA -0.18 0.50 0.78 -0.75 4.34 4.68 3k85B1 ARG 148 HB2 -0.94 0.05 0.01 -0.04 1.90 0.99 3k85B1 ARG 148 HB3 -0.46 -0.07 0.11 -0.04 1.80 1.34 3k85B1 ARG 148 HG2 -0.40 -0.12 -0.05 -0.04 1.67 1.06 3k85B1 ARG 148 HG3 -1.57 -0.05 0.01 -0.04 1.67 0.02 3k85B1 ARG 148 HD2 -0.09 0.03 0.07 -0.04 3.22 3.19 3k85B1 ARG 148 HD3 -0.16 0.36 0.27 -0.04 3.22 3.65 3k85B1 LYS 149 H -0.11 0.28 -0.30 -0.55 8.42 7.72 3k85B1 LYS 149 HA -0.06 0.20 0.97 -0.75 4.32 4.69 3k85B1 LYS 149 HB2 -0.04 0.16 0.26 -0.04 1.87 2.22 3k85B1 LYS 149 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 3k85B1 LYS 149 HG2 -0.09 -0.04 -0.15 -0.04 1.46 1.15 3k85B1 LYS 149 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.37 3k85B1 LYS 149 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 3k85B1 LYS 149 HD3 -0.06 0.31 -0.26 -0.04 1.68 1.63 3k85B1 LYS 149 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.81 3k85B1 LYS 149 HE3 0.07 -0.03 -0.06 -0.04 2.99 2.92 3k85B1 ASP 150 H -0.04 0.41 0.21 -0.55 8.40 8.43 3k85B1 ASP 150 HA -0.02 0.00 0.35 -0.75 4.63 4.20 3k85B1 ASP 150 HB2 -0.03 0.27 0.29 -0.04 2.71 3.20 3k85B1 ASP 150 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.68 3k85B1 LEU 151 H -0.04 0.28 -0.28 -0.55 8.37 7.78 3k85B1 LEU 151 HA -0.02 0.12 0.72 -0.75 4.35 4.42 3k85B1 LEU 151 HB2 -0.03 0.13 0.09 -0.04 1.64 1.78 3k85B1 LEU 151 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.54 3k85B1 LEU 151 HG -0.01 0.17 -0.05 -0.04 1.64 1.71 3k85B1 LEU 151 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 3k85B1 LEU 151 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 3k85B1 GLY 152 H -0.04 0.21 -0.64 -0.55 8.43 7.41 3k85B1 GLY 152 HA2 -0.04 0.10 0.13 -0.51 4.01 3.69 3k85B1 GLY 152 HA3 -0.02 -0.02 0.29 -0.51 4.01 3.75 3k85B1 LEU 153 H -0.06 0.47 -0.07 -0.55 8.37 8.17 3k85B1 LEU 153 HA -0.02 0.07 0.80 -0.75 4.35 4.45 3k85B1 LEU 153 HB2 -0.05 0.23 0.01 -0.04 1.64 1.80 3k85B1 LEU 153 HB3 -0.02 -0.10 -0.09 -0.04 1.64 1.39 3k85B1 LEU 153 HG -0.02 0.11 -0.26 -0.04 1.64 1.43 3k85B1 LEU 153 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.78 3k85B1 LEU 153 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3k85B1 SER 154 H -0.02 0.13 0.14 -0.55 8.46 8.17 3k85B1 SER 154 HA -0.03 0.18 0.79 -0.75 4.49 4.68 3k85B1 SER 154 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 3k85B1 SER 154 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 3k85B1 GLY 155 H 0.01 0.34 0.26 -0.55 8.43 8.51 3k85B1 GLY 155 HA2 0.02 0.03 0.37 -0.51 4.01 3.91 3k85B1 GLY 155 HA3 0.03 0.03 0.36 -0.51 4.01 3.91 3k85B1 GLY 156 H 0.03 0.04 0.06 -0.55 8.43 8.01 3k85B1 GLY 156 HA2 0.00 0.18 0.53 -0.51 4.01 4.21 3k85B1 GLY 156 HA3 -0.05 -0.14 0.29 -0.51 4.01 3.61 3k85B1 LYS 157 H -0.26 -0.05 0.08 -0.55 8.42 7.63 3k85B1 LYS 157 HA 0.15 0.26 0.85 -0.75 4.32 4.82 3k85B1 LYS 157 HB2 -0.51 0.02 -0.06 -0.04 1.87 1.27 3k85B1 LYS 157 HB3 -0.02 0.04 0.02 -0.04 1.79 1.80 3k85B1 LYS 157 HG2 -0.70 0.08 -0.16 -0.04 1.46 0.64 3k85B1 LYS 157 HG3 -0.23 -0.04 -0.26 -0.04 1.46 0.89 3k85B1 LYS 157 HD2 -0.17 0.01 -0.06 -0.04 1.69 1.43 3k85B1 LYS 157 HD3 -0.21 0.04 -0.08 -0.04 1.68 1.39 3k85B1 LYS 157 HE2 -0.05 0.01 -0.07 -0.04 2.99 2.84 3k85B1 LYS 157 HE3 -0.15 -0.00 -0.04 -0.04 2.99 2.75 3k85B1 GLN 158 H -0.15 -0.08 0.05 -0.55 8.47 7.75 3k85B1 GLN 158 HA 0.30 0.19 0.27 -0.75 4.36 4.37 3k85B1 GLN 158 HB2 0.11 0.11 -0.08 -0.04 2.15 2.25 3k85B1 GLN 158 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.93 3k85B1 GLN 158 HG2 -0.02 -0.14 -0.03 -0.04 2.40 2.17 3k85B1 GLN 158 HG3 0.04 0.09 -0.33 -0.04 2.39 2.15 3k85B1 GLN 158 HE21 0.00 0.03 -0.07 -0.04 6.97 6.90 3k85B1 GLN 158 HE22 -0.03 -0.11 -0.04 -0.04 7.69 7.46 3k85B1 ASP 159 H 0.09 0.03 -0.36 -0.55 8.40 7.61 3k85B1 ASP 159 HA 0.08 0.14 0.33 -0.75 4.63 4.43 3k85B1 ASP 159 HB2 0.08 0.01 -0.07 -0.04 2.71 2.68 3k85B1 ASP 159 HB3 0.05 0.09 -0.06 -0.04 2.70 2.74 3k85B1 GLN 160 H 0.17 0.13 -0.25 -0.55 8.47 7.97 3k85B1 GLN 160 HA 0.06 0.14 0.29 -0.75 4.36 4.10 3k85B1 GLN 160 HB2 0.13 0.06 0.06 -0.04 2.15 2.35 3k85B1 GLN 160 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 3k85B1 GLN 160 HG2 0.16 0.03 -0.14 -0.04 2.40 2.41 3k85B1 GLN 160 HG3 0.09 0.04 -0.08 -0.04 2.39 2.39 3k85B1 GLN 160 HE21 0.15 0.03 -0.12 -0.04 6.97 6.99 3k85B1 GLN 160 HE22 0.08 0.07 -0.14 -0.04 7.69 7.67 3k85B1 TYR 161 H 0.36 0.25 -0.31 -0.55 8.29 8.05 3k85B1 TYR 161 HA 0.24 0.05 0.33 -0.75 4.56 4.43 3k85B1 TYR 161 HB2 0.11 0.04 -0.02 -0.04 3.06 3.14 3k85B1 TYR 161 HB3 -0.06 0.02 -0.15 -0.04 2.98 2.75 3k85B1 TYR 161 HD2 -0.02 0.20 -0.05 -0.04 7.15 7.23 3k85B1 TYR 161 HE2 0.13 -0.00 -0.08 -0.04 6.85 6.86 3k85B1 ALA 162 H 0.20 0.43 -0.22 -0.55 8.40 8.26 3k85B1 ALA 162 HA 0.13 0.04 0.26 -0.75 4.34 4.02 3k85B1 ALA 162 HB3 0.07 0.01 -0.07 -0.04 1.41 1.38 3k85B1 ALA 163 H 0.09 0.40 -0.29 -0.55 8.40 8.05 3k85B1 ALA 163 HA 0.06 0.16 0.33 -0.75 4.34 4.13 3k85B1 ALA 163 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 3k85B1 ALA 164 H 0.08 0.32 -0.32 -0.55 8.40 7.94 3k85B1 ALA 164 HA -0.02 0.02 0.56 -0.75 4.34 4.15 3k85B1 ALA 164 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.32 3k85B1 PHE 165 H 0.34 0.72 0.05 -0.55 8.34 8.89 3k85B1 PHE 165 HA -0.01 0.01 0.64 -0.75 4.62 4.51 3k85B1 PHE 165 HB2 0.02 0.07 0.05 -0.04 3.15 3.25 3k85B1 PHE 165 HB3 -0.00 0.06 -0.07 -0.04 3.06 3.00 3k85B1 PHE 165 HD2 -0.05 0.14 0.03 -0.04 7.28 7.36 3k85B1 PHE 165 HE2 -0.27 -0.00 -0.10 -0.04 7.38 6.96 3k85B1 PHE 165 HZ -1.81 -0.09 -0.08 -0.04 7.32 5.30 3k85B1 GLY 166 H 0.17 0.45 0.04 -0.55 8.43 8.54 3k85B1 GLY 166 HA2 0.10 0.02 0.24 -0.51 4.01 3.86 3k85B1 GLY 166 HA3 0.10 0.06 -0.05 -0.51 4.01 3.62 3k85B1 GLY 167 H 0.08 0.19 0.08 -0.55 8.43 8.23 3k85B1 GLY 167 HA2 0.11 0.04 0.39 -0.51 4.01 4.05 3k85B1 GLY 167 HA3 0.12 0.16 0.57 -0.51 4.01 4.36 3k85B1 PHE 168 H 0.30 0.20 0.22 -0.55 8.34 8.51 3k85B1 PHE 168 HA -0.03 0.22 0.90 -0.75 4.62 4.96 3k85B1 PHE 168 HB2 -0.09 0.06 0.18 -0.04 3.15 3.26 3k85B1 PHE 168 HB3 -0.10 -0.01 -0.02 -0.04 3.06 2.89 3k85B1 PHE 168 HD2 -0.18 -0.02 -0.07 -0.04 7.28 6.97 3k85B1 PHE 168 HE2 -0.51 -0.02 -0.11 -0.04 7.38 6.70 3k85B1 PHE 168 HZ -1.81 0.01 -0.09 -0.04 7.32 5.39 3k85B1 ASN 169 H 0.03 0.59 0.33 -0.55 8.53 8.93 3k85B1 ASN 169 HA 0.07 0.21 1.03 -0.75 4.76 5.32 3k85B1 ASN 169 HB2 0.01 -0.07 -0.07 -0.04 2.88 2.70 3k85B1 ASN 169 HB3 -0.05 -0.05 -0.13 -0.04 2.79 2.51 3k85B1 ASN 169 HD21 0.13 0.35 -0.37 -0.04 7.03 7.10 3k85B1 ASN 169 HD22 0.06 -0.13 -0.33 -0.04 7.74 7.30 3k85B1 TYR 170 H 0.10 0.58 0.22 -0.55 8.29 8.64 3k85B1 TYR 170 HA -0.01 0.31 0.88 -0.75 4.56 4.98 3k85B1 TYR 170 HB2 -0.01 -0.00 0.02 -0.04 3.06 3.03 3k85B1 TYR 170 HB3 -0.03 0.00 0.19 -0.04 2.98 3.10 3k85B1 TYR 170 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.08 3k85B1 TYR 170 HE2 0.00 -0.02 -0.22 -0.04 6.85 6.58 3k85B1 GLU 172 HA -0.28 0.10 0.40 -0.75 4.29 3.76 3k85B1 GLU 172 HB2 -0.21 -0.15 0.15 -0.04 2.09 1.84 3k85B1 GLU 172 HB3 -0.15 0.03 -0.01 -0.04 1.99 1.82 3k85B1 GLU 172 HG2 -0.29 -0.04 -0.16 -0.04 2.34 1.81 3k85B1 GLU 172 HG3 -0.22 0.15 -0.05 -0.04 2.34 2.17 3k85B1 PHE 173 H -0.00 0.68 0.16 -0.55 8.34 8.62 3k85B1 PHE 173 HA -0.13 0.25 0.91 -0.75 4.62 4.89 3k85B1 PHE 173 HB2 -0.05 -0.14 0.23 -0.04 3.15 3.15 3k85B1 PHE 173 HB3 -0.07 0.04 0.07 -0.04 3.06 3.05 3k85B1 PHE 173 HD2 -0.15 0.04 -0.21 -0.04 7.28 6.91 3k85B1 PHE 173 HE2 -0.29 -0.00 -0.22 -0.04 7.38 6.83 3k85B1 PHE 173 HZ -0.18 -0.04 -0.27 -0.04 7.32 6.78 3k85B1 LEU 174 H -0.07 0.39 -0.01 -0.55 8.37 8.14 3k85B1 LEU 174 HA -0.01 0.06 0.55 -0.75 4.35 4.20 3k85B1 LEU 174 HB2 -0.04 -0.00 -0.06 -0.04 1.64 1.49 3k85B1 LEU 174 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 3k85B1 LEU 174 HG -0.09 0.05 -0.18 -0.04 1.64 1.38 3k85B1 LEU 174 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3k85B1 LEU 174 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.65 3k85B1 GLN 175 H -0.02 0.09 0.08 -0.55 8.47 8.07 3k85B1 GLN 175 HA -0.02 0.05 0.42 -0.75 4.36 4.06 3k85B1 GLN 175 HB2 -0.03 -0.07 0.04 -0.04 2.15 2.05 3k85B1 GLN 175 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.02 3k85B1 GLN 175 HG2 -0.09 0.14 0.02 -0.04 2.40 2.43 3k85B1 GLN 175 HG3 -0.06 0.03 -0.25 -0.04 2.39 2.07 3k85B1 GLN 175 HE21 -0.06 -0.05 -0.05 -0.04 6.97 6.77 3k85B1 GLN 175 HE22 -0.11 0.13 -0.03 -0.04 7.69 7.65 3k85B1 ASN 176 H -0.02 0.14 0.19 -0.55 8.53 8.30 3k85B1 ASN 176 HA -0.01 -0.00 0.32 -0.75 4.76 4.32 3k85B1 ASN 176 HB2 -0.02 0.29 0.14 -0.04 2.88 3.25 3k85B1 ASN 176 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 3k85B1 ASN 176 HD21 -0.02 -0.00 -0.10 -0.04 7.03 6.86 3k85B1 ASN 176 HD22 -0.02 0.09 -0.29 -0.04 7.74 7.48 3k85B1 ASP 177 H 0.01 -0.05 -0.06 -0.55 8.40 7.75 3k85B1 ASP 177 HA 0.02 0.17 0.18 -0.75 4.63 4.25 3k85B1 ASP 177 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 3k85B1 ASP 177 HB3 0.02 -0.08 0.04 -0.04 2.70 2.64 3k85B1 LEU 178 H -0.01 0.26 -0.59 -0.55 8.37 7.49 3k85B1 LEU 178 HA -0.01 0.06 0.66 -0.75 4.35 4.30 3k85B1 LEU 178 HB2 -0.03 0.05 0.05 -0.04 1.64 1.66 3k85B1 LEU 178 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.54 3k85B1 LEU 178 HG -0.08 -0.00 -0.31 -0.04 1.64 1.21 3k85B1 LEU 178 HD13 -0.07 -0.03 0.04 -0.04 0.93 0.83 3k85B1 LEU 178 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 3k85B1 VAL 179 H -0.06 0.18 0.14 -0.55 8.24 7.95 3k85B1 VAL 179 HA -0.31 0.38 0.96 -0.75 4.13 4.40 3k85B1 VAL 179 HB -0.32 0.02 -0.17 -0.04 2.12 1.61 3k85B1 VAL 179 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 3k85B1 VAL 179 HG23 -0.96 -0.01 -0.35 -0.04 0.95 -0.40 3k85B1 ILE 180 H -0.32 0.69 0.27 -0.55 8.25 8.34 3k85B1 ILE 180 HA -0.03 0.10 0.98 -0.75 4.18 4.48 3k85B1 ILE 180 HB -0.14 0.06 0.17 -0.04 1.89 1.95 3k85B1 ILE 180 HG12 -0.12 0.02 -0.05 -0.04 1.49 1.29 3k85B1 ILE 180 HG13 -0.07 -0.02 -0.03 -0.04 1.21 1.05 3k85B1 ILE 180 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 3k85B1 ILE 180 HD13 -0.09 0.01 -0.25 -0.04 0.88 0.51 3k85B1 VAL 181 H 0.07 0.14 0.09 -0.55 8.24 7.98 3k85B1 VAL 181 HA -0.30 0.23 0.74 -0.75 4.13 4.04 3k85B1 VAL 181 HB -0.69 -0.04 0.10 -0.04 2.12 1.45 3k85B1 VAL 181 HG13 -0.54 -0.00 -0.24 -0.04 0.97 0.14 3k85B1 VAL 181 HG23 -0.89 -0.01 -0.22 -0.04 0.95 -0.20 3k85B1 ASN 182 H -0.07 0.73 0.16 -0.55 8.53 8.81 3k85B1 ASN 182 HA 0.03 0.15 0.80 -0.75 4.76 4.99 3k85B1 ASN 182 HB2 0.17 0.01 0.26 -0.04 2.88 3.28 3k85B1 ASN 182 HB3 0.08 -0.02 0.04 -0.04 2.79 2.84 3k85B1 ASN 182 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.87 3k85B1 ASN 182 HD22 0.06 0.32 0.05 -0.04 7.74 8.13 3k85B1 PRO 183 HA 0.06 0.12 0.52 -0.51 4.44 4.63 3k85B1 PRO 183 HB2 0.07 -0.05 0.14 -0.04 2.28 2.40 3k85B1 PRO 183 HB3 0.10 0.12 0.04 -0.04 2.02 2.24 3k85B1 PRO 183 HG2 0.12 -0.02 0.08 -0.04 2.03 2.17 3k85B1 PRO 183 HG3 0.09 0.01 -0.05 -0.04 2.03 2.04 3k85B1 PRO 183 HD2 0.06 0.02 0.22 -0.04 3.68 3.93 3k85B1 PRO 183 HD3 0.03 0.71 0.21 -0.04 3.65 4.55 3k85B1 LEU 184 H 0.07 0.55 0.45 -0.55 8.37 8.89 3k85B1 LEU 184 HA 0.00 0.05 0.74 -0.75 4.35 4.40 3k85B1 LEU 184 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 3k85B1 LEU 184 HB3 -0.05 0.05 0.01 -0.04 1.64 1.61 3k85B1 LEU 184 HG 0.07 0.08 0.01 -0.04 1.64 1.75 3k85B1 LEU 184 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3k85B1 LEU 184 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 3k85B1 LYS 185 H -0.03 0.14 0.13 -0.55 8.42 8.10 3k85B1 LYS 185 HA -0.02 0.17 0.57 -0.75 4.32 4.29 3k85B1 LYS 185 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 3k85B1 LYS 185 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 3k85B1 LYS 185 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 3k85B1 LYS 185 HG3 0.00 0.04 0.02 -0.04 1.46 1.47 3k85B1 LYS 185 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 3k85B1 LYS 185 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 3k85B1 LYS 185 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 3k85B1 LYS 185 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3k85B1 LYS 187 HA -0.06 -0.04 0.30 -0.75 4.32 3.76 3k85B1 LYS 187 HB2 -0.37 0.03 0.15 -0.04 1.87 1.64 3k85B1 LYS 187 HB3 0.08 -0.13 0.05 -0.04 1.79 1.75 3k85B1 LYS 187 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 3k85B1 LYS 187 HG3 -0.01 0.12 0.09 -0.04 1.46 1.62 3k85B1 LYS 187 HD2 0.19 -0.07 0.05 -0.04 1.69 1.82 3k85B1 LYS 187 HD3 0.11 0.04 0.03 -0.04 1.68 1.82 3k85B1 LYS 187 HE2 1.01 -0.09 0.03 -0.04 2.99 3.90 3k85B1 LYS 187 HE3 0.33 -0.00 0.02 -0.04 2.99 3.30 3k85B1 ARG 188 H 0.00 0.15 0.15 -0.55 8.46 8.21 3k85B1 ARG 188 HA -0.05 0.10 0.41 -0.75 4.34 4.05 3k85B1 ARG 188 HB2 0.03 0.04 0.16 -0.04 1.90 2.10 3k85B1 ARG 188 HB3 0.08 -0.02 0.11 -0.04 1.80 1.93 3k85B1 ARG 188 HG2 0.06 -0.02 -0.10 -0.04 1.67 1.56 3k85B1 ARG 188 HG3 0.03 0.03 0.08 -0.04 1.67 1.77 3k85B1 ARG 188 HD2 0.04 0.03 0.01 -0.04 3.22 3.25 3k85B1 ARG 188 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 3k85B1 TRP 189 H 0.25 0.11 -0.16 -0.55 7.97 7.62 3k85B1 TRP 189 HA -0.01 0.07 0.45 -0.75 4.62 4.38 3k85B1 TRP 189 HB2 -0.01 0.04 0.08 -0.04 3.23 3.29 3k85B1 TRP 189 HB3 -0.02 -0.02 0.10 -0.04 3.23 3.26 3k85B1 TRP 189 HD1 -0.03 -0.07 0.02 -0.04 7.22 7.10 3k85B1 TRP 189 HE1 -0.04 0.05 0.00 -0.04 10.20 10.18 3k85B1 TRP 189 HE3 -0.01 -0.06 -0.16 -0.04 7.59 7.32 3k85B1 TRP 189 HZ2 -0.03 0.07 -0.08 -0.04 7.44 7.35 3k85B1 TRP 189 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.13 3k85B1 TRP 189 HH2 -0.02 0.13 0.04 -0.04 7.19 7.30 3k85B1 ILE 190 H -1.02 0.23 -0.22 -0.55 8.25 6.70 3k85B1 ILE 190 HA -0.93 0.04 0.48 -0.75 4.18 3.03 3k85B1 ILE 190 HB -0.72 0.22 0.12 -0.04 1.89 1.47 3k85B1 ILE 190 HG12 -1.87 -0.05 0.02 -0.04 1.49 -0.45 3k85B1 ILE 190 HG13 -2.50 -0.18 0.04 -0.04 1.21 -1.47 3k85B1 ILE 190 HG23 -0.55 0.03 -0.07 -0.04 0.93 0.30 3k85B1 ILE 190 HD13 -0.49 0.08 0.02 -0.04 0.88 0.45 3k85B1 VAL 191 H -0.32 0.42 -0.09 -0.55 8.24 7.70 3k85B1 VAL 191 HA -0.20 0.07 0.41 -0.75 4.13 3.66 3k85B1 VAL 191 HB -0.05 0.06 0.15 -0.04 2.12 2.23 3k85B1 VAL 191 HG13 0.17 -0.01 -0.08 -0.04 0.97 1.00 3k85B1 VAL 191 HG23 -0.30 0.06 -0.04 -0.04 0.95 0.63 3k85B1 ASP 192 H -0.01 0.58 -0.06 -0.55 8.40 8.36 3k85B1 ASP 192 HA 0.06 0.03 0.45 -0.75 4.63 4.42 3k85B1 ASP 192 HB2 0.10 0.04 0.18 -0.04 2.71 2.99 3k85B1 ASP 192 HB3 0.07 -0.03 -0.00 -0.04 2.70 2.70 3k85B1 GLU 193 H 0.03 0.64 -0.09 -0.55 8.60 8.63 3k85B1 GLU 193 HA 0.10 -0.02 0.46 -0.75 4.29 4.08 3k85B1 GLU 193 HB2 0.25 0.03 0.18 -0.04 2.09 2.51 3k85B1 GLU 193 HB3 -0.02 0.07 0.21 -0.04 1.99 2.21 3k85B1 GLU 193 HG2 0.23 0.00 0.06 -0.04 2.34 2.59 3k85B1 GLU 193 HG3 0.11 0.01 -0.11 -0.04 2.34 2.30 3k85B1 LEU 194 H -0.01 0.60 -0.17 -0.55 8.37 8.25 3k85B1 LEU 194 HA 0.11 0.01 0.44 -0.75 4.35 4.16 3k85B1 LEU 194 HB2 -0.06 0.08 0.13 -0.04 1.64 1.75 3k85B1 LEU 194 HB3 0.19 0.06 0.12 -0.04 1.64 1.97 3k85B1 LEU 194 HG 0.38 0.04 -0.15 -0.04 1.64 1.87 3k85B1 LEU 194 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 3k85B1 LEU 194 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 3k85B1 GLU 195 H 0.18 0.46 -0.11 -0.55 8.60 8.58 3k85B1 GLU 195 HA 0.14 0.09 0.40 -0.75 4.29 4.17 3k85B1 GLU 195 HB2 0.02 0.03 0.14 -0.04 2.09 2.25 3k85B1 GLU 195 HB3 -0.21 0.01 0.10 -0.04 1.99 1.85 3k85B1 GLU 195 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 3k85B1 GLU 195 HG3 0.38 0.35 0.16 -0.04 2.34 3.19 3k85B1 SER 196 H 0.07 0.43 -0.20 -0.55 8.46 8.22 3k85B1 SER 196 HA 0.03 0.02 0.51 -0.75 4.49 4.29 3k85B1 SER 196 HB2 0.05 -0.13 0.14 -0.04 3.95 3.97 3k85B1 SER 196 HB3 0.04 -0.04 0.14 -0.04 3.93 4.03 3k85B1 SER 197 H 0.11 0.24 -0.70 -0.55 8.46 7.57 3k85B1 SER 197 HA 0.09 0.11 0.60 -0.75 4.49 4.53 3k85B1 SER 197 HB2 0.15 0.10 0.23 -0.04 3.95 4.39 3k85B1 SER 197 HB3 0.14 -0.08 0.16 -0.04 3.93 4.12 3k85B1 VAL 199 HA 0.21 -0.18 0.27 -0.75 4.13 3.68 3k85B1 VAL 199 HB 0.21 0.04 0.01 -0.04 2.12 2.33 3k85B1 VAL 199 HG13 0.14 -0.03 -0.23 -0.04 0.97 0.82 3k85B1 VAL 199 HG23 0.07 -0.02 -0.16 -0.04 0.95 0.79 3k85B1 LEU 200 H 0.27 0.02 0.12 -0.55 8.37 8.24 3k85B1 LEU 200 HA 0.11 0.32 0.86 -0.75 4.35 4.88 3k85B1 LEU 200 HB2 0.26 -0.09 0.16 -0.04 1.64 1.93 3k85B1 LEU 200 HB3 0.38 -0.01 -0.04 -0.04 1.64 1.92 3k85B1 LEU 200 HG -0.15 -0.01 -0.12 -0.04 1.64 1.32 3k85B1 LEU 200 HD13 -0.46 -0.03 -0.14 -0.04 0.93 0.27 3k85B1 LEU 200 HD23 0.02 0.06 -0.19 -0.04 0.89 0.73 3k85B1 TYR 201 H 0.07 0.75 0.25 -0.55 8.29 8.80 3k85B1 TYR 201 HA 0.05 0.25 1.06 -0.75 4.56 5.17 3k85B1 TYR 201 HB2 0.17 0.04 -0.21 -0.04 3.06 3.02 3k85B1 TYR 201 HB3 0.06 -0.03 0.04 -0.04 2.98 3.01 3k85B1 TYR 201 HD2 0.03 -0.04 -0.34 -0.04 7.15 6.75 3k85B1 TYR 201 HE2 -0.02 0.02 -0.37 -0.04 6.85 6.44 3k85B1 PHE 202 H -0.49 0.67 0.32 -0.55 8.34 8.28 3k85B1 PHE 202 HA -0.19 0.18 0.82 -0.75 4.62 4.69 3k85B1 PHE 202 HB2 -1.34 0.02 0.25 -0.04 3.15 2.04 3k85B1 PHE 202 HB3 -0.34 0.04 0.08 -0.04 3.06 2.80 3k85B1 PHE 202 HD2 -0.23 0.00 -0.03 -0.04 7.28 6.98 3k85B1 PHE 202 HE2 -0.27 -0.09 -0.02 -0.04 7.38 6.96 3k85B1 PHE 202 HZ -0.48 -0.07 -0.06 -0.04 7.32 6.67 3k85B1 THR 203 H -0.16 0.26 -0.14 -0.55 8.28 7.70 3k85B1 THR 203 HA -0.28 0.08 0.20 -0.75 4.39 3.64 3k85B1 THR 203 HB 0.06 0.04 0.09 -0.04 4.32 4.46 3k85B1 THR 203 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.18 3k85B1 GLN 225 HA 0.01 0.02 0.14 -0.75 4.36 3.79 3k85B1 GLN 225 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 3k85B1 GLN 225 HB3 0.01 -0.14 0.09 -0.04 2.02 1.93 3k85B1 GLN 225 HG2 -0.01 -0.56 0.21 -0.04 2.40 2.00 3k85B1 GLN 225 HG3 0.00 0.12 0.09 -0.04 2.39 2.55 3k85B1 GLN 225 HE21 -0.02 0.09 0.04 -0.04 6.97 7.05 3k85B1 GLN 225 HE22 -0.02 0.00 0.05 -0.04 7.69 7.68 3k85B1 THR 226 H -0.01 0.07 0.12 -0.55 8.28 7.92 3k85B1 THR 226 HA -0.01 0.23 0.89 -0.75 4.39 4.75 3k85B1 THR 226 HB -0.00 0.03 -0.03 -0.04 4.32 4.27 3k85B1 THR 226 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.09 3k85B1 ALA 227 H -0.03 0.00 0.05 -0.55 8.40 7.87 3k85B1 ALA 227 HA -0.06 0.15 0.47 -0.75 4.34 4.15 3k85B1 ALA 227 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 3k85B1 ILE 228 H -0.07 0.08 -0.08 -0.55 8.25 7.63 3k85B1 ILE 228 HA -0.29 0.03 0.25 -0.75 4.18 3.41 3k85B1 ILE 228 HB -0.10 0.01 -0.03 -0.04 1.89 1.73 3k85B1 ILE 228 HG12 0.09 0.02 0.01 -0.04 1.49 1.57 3k85B1 ILE 228 HG13 -0.01 -0.15 0.07 -0.04 1.21 1.08 3k85B1 ILE 228 HG23 -0.65 0.01 -0.07 -0.04 0.93 0.19 3k85B1 ILE 228 HD13 0.06 0.02 -0.08 -0.04 0.88 0.84 3k85B1 GLU 229 H -0.08 0.03 -0.34 -0.55 8.60 7.67 3k85B1 GLU 229 HA 0.23 -0.04 0.39 -0.75 4.29 4.12 3k85B1 GLU 229 HB2 -0.01 0.15 0.05 -0.04 2.09 2.25 3k85B1 GLU 229 HB3 0.05 -0.06 0.09 -0.04 1.99 2.02 3k85B1 GLU 229 HG2 -0.01 -0.14 -0.04 -0.04 2.34 2.11 3k85B1 GLU 229 HG3 0.01 -0.03 0.11 -0.04 2.34 2.40 3k85B1 ALA 230 H -0.10 1.23 -0.06 -0.55 8.40 8.92 3k85B1 ALA 230 HA -0.05 -0.02 0.42 -0.75 4.34 3.95 3k85B1 ALA 230 HB3 -0.08 -0.02 0.17 -0.04 1.41 1.44 3k85B1 HIS 232 HA 0.04 -0.08 0.33 -0.75 4.63 4.16 3k85B1 HIS 232 HB2 -0.03 0.22 -0.01 -0.04 3.26 3.41 3k85B1 HIS 232 HB3 0.00 -0.07 -0.02 -0.04 3.20 3.07 3k85B1 HIS 232 HD2 -0.06 -0.05 -0.07 -0.04 6.97 6.74 3k85B1 HIS 232 HE1 -1.28 -0.00 -0.02 -0.04 7.75 6.41 3k85B1 LYS 233 H 0.02 0.53 -0.97 -0.55 8.42 7.45 3k85B1 LYS 233 HA 0.04 -0.02 0.50 -0.75 4.32 4.09 3k85B1 LYS 233 HB2 -0.01 0.24 0.26 -0.04 1.87 2.32 3k85B1 LYS 233 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 3k85B1 LYS 233 HG2 0.03 -0.10 0.05 -0.04 1.46 1.40 3k85B1 LYS 233 HG3 0.03 0.29 0.11 -0.04 1.46 1.84 3k85B1 LYS 233 HD2 -0.01 0.03 0.05 -0.04 1.69 1.73 3k85B1 LYS 233 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 3k85B1 LYS 233 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 3k85B1 LYS 233 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 3k85B1 ILE 234 H -0.04 0.64 0.23 -0.55 8.25 8.52 3k85B1 ILE 234 HA 0.00 0.05 0.43 -0.75 4.18 3.91 3k85B1 ILE 234 HB -0.11 0.02 -0.07 -0.04 1.89 1.69 3k85B1 ILE 234 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 3k85B1 ILE 234 HG13 -0.06 0.22 0.11 -0.04 1.21 1.44 3k85B1 ILE 234 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.66 3k85B1 ILE 234 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.75 3k85B1 LYS 235 H -0.01 0.23 -0.29 -0.55 8.42 7.79 3k85B1 LYS 235 HA 0.05 0.02 0.48 -0.75 4.32 4.12 3k85B1 LYS 235 HB2 0.11 -0.03 0.13 -0.04 1.87 2.04 3k85B1 LYS 235 HB3 0.14 0.19 0.15 -0.04 1.79 2.23 3k85B1 LYS 235 HG2 0.12 -0.00 -0.25 -0.04 1.46 1.29 3k85B1 LYS 235 HG3 0.13 -0.15 0.04 -0.04 1.46 1.44 3k85B1 LYS 235 HD2 0.34 0.16 0.09 -0.04 1.69 2.24 3k85B1 LYS 235 HD3 0.28 -0.00 0.02 -0.04 1.68 1.94 3k85B1 LYS 235 HE2 0.12 -0.08 -0.08 -0.04 2.99 2.90 3k85B1 LYS 235 HE3 0.12 -0.13 -0.21 -0.04 2.99 2.73 3k85B1 GLN 236 H 0.07 0.64 -0.18 -0.55 8.47 8.46 3k85B1 GLN 236 HA 0.08 -0.02 0.40 -0.75 4.36 4.06 3k85B1 GLN 236 HB2 0.06 0.05 0.14 -0.04 2.15 2.36 3k85B1 GLN 236 HB3 0.05 0.19 0.22 -0.04 2.02 2.44 3k85B1 GLN 236 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 3k85B1 GLN 236 HG3 0.05 -0.05 -0.12 -0.04 2.39 2.23 3k85B1 GLN 236 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 3k85B1 GLN 236 HE22 0.04 -0.03 0.03 -0.04 7.69 7.68 3k85B1 SER 237 H 0.05 0.43 -0.46 -0.55 8.46 7.94 3k85B1 SER 237 HA 0.06 -0.02 0.45 -0.75 4.49 4.24 3k85B1 SER 237 HB2 0.06 -0.03 0.09 -0.04 3.95 4.03 3k85B1 SER 237 HB3 0.04 0.10 0.14 -0.04 3.93 4.17 3k85B1 ALA 238 H 0.09 0.48 -0.25 -0.55 8.40 8.18 3k85B1 ALA 238 HA 0.14 -0.03 0.22 -0.75 4.34 3.93 3k85B1 ALA 238 HB3 0.15 0.03 -0.17 -0.04 1.41 1.38 3k85B1 ILE 239 H 0.13 0.32 -0.37 -0.55 8.25 7.79 3k85B1 ILE 239 HA 0.09 0.03 0.38 -0.75 4.18 3.93 3k85B1 ILE 239 HB 0.08 0.23 0.17 -0.04 1.89 2.32 3k85B1 ILE 239 HG12 0.18 -0.03 -0.01 -0.04 1.49 1.59 3k85B1 ILE 239 HG13 0.17 0.03 0.01 -0.04 1.21 1.38 3k85B1 ILE 239 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.75 3k85B1 ILE 239 HD13 0.08 -0.00 -0.01 -0.04 0.88 0.91 3k85B1 ASP 240 H 0.07 0.46 -0.00 -0.55 8.40 8.38 3k85B1 ASP 240 HA 0.03 0.00 0.39 -0.75 4.63 4.30 3k85B1 ASP 240 HB2 0.06 0.08 0.07 -0.04 2.71 2.87 3k85B1 ASP 240 HB3 0.05 -0.05 0.04 -0.04 2.70 2.70 3k85B1 THR 241 H 0.09 0.69 -0.28 -0.55 8.28 8.23 3k85B1 THR 241 HA 0.13 -0.00 0.43 -0.75 4.39 4.20 3k85B1 THR 241 HB 0.13 0.08 0.05 -0.04 4.32 4.54 3k85B1 THR 241 HG23 0.12 -0.01 -0.20 -0.04 1.22 1.09 3k85B1 LYS 242 H 0.02 0.50 -0.22 -0.55 8.42 8.17 3k85B1 LYS 242 HA -0.06 0.02 0.33 -0.75 4.32 3.85 3k85B1 LYS 242 HB2 -0.19 0.12 0.13 -0.04 1.87 1.89 3k85B1 LYS 242 HB3 -0.21 0.06 0.17 -0.04 1.79 1.77 3k85B1 LYS 242 HG2 -0.21 -0.04 -0.18 -0.04 1.46 0.98 3k85B1 LYS 242 HG3 -0.23 -0.01 -0.02 -0.04 1.46 1.16 3k85B1 LYS 242 HD2 -0.47 -0.01 -0.05 -0.04 1.69 1.12 3k85B1 LYS 242 HD3 -1.50 0.00 -0.02 -0.04 1.68 0.11 3k85B1 LYS 242 HE2 -0.36 0.05 0.01 -0.04 2.99 2.65 3k85B1 LYS 242 HE3 -0.23 -0.02 -0.10 -0.04 2.99 2.59 3k85B1 LEU 243 H -0.06 0.50 -0.08 -0.55 8.37 8.18 3k85B1 LEU 243 HA -0.07 0.01 0.34 -0.75 4.35 3.88 3k85B1 LEU 243 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 3k85B1 LEU 243 HB3 -0.02 0.11 0.13 -0.04 1.64 1.82 3k85B1 LEU 243 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 3k85B1 LEU 243 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3k85B1 LEU 243 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 3k85B1 ALA 244 H 0.00 0.52 -0.33 -0.55 8.40 8.04 3k85B1 ALA 244 HA 0.01 -0.04 0.41 -0.75 4.34 3.97 3k85B1 ALA 244 HB3 0.07 0.03 0.07 -0.04 1.41 1.53 3k85B1 LEU 245 H -0.08 0.73 -0.07 -0.55 8.37 8.40 3k85B1 LEU 245 HA -0.17 -0.03 0.43 -0.75 4.35 3.83 3k85B1 LEU 245 HB2 -0.18 0.12 0.05 -0.04 1.64 1.59 3k85B1 LEU 245 HB3 -0.29 -0.04 -0.04 -0.04 1.64 1.23 3k85B1 LEU 245 HG -0.28 0.07 -0.00 -0.04 1.64 1.38 3k85B1 LEU 245 HD13 -0.38 0.00 -0.11 -0.04 0.93 0.40 3k85B1 LEU 245 HD23 -0.47 -0.01 -0.13 -0.04 0.89 0.24 3k85B1 LEU 246 H -0.12 0.66 -0.11 -0.55 8.37 8.26 3k85B1 LEU 246 HA -0.19 0.07 0.43 -0.75 4.35 3.90 3k85B1 LEU 246 HB2 -0.09 0.10 0.11 -0.04 1.64 1.72 3k85B1 LEU 246 HB3 -0.08 -0.06 -0.00 -0.04 1.64 1.45 3k85B1 LEU 246 HG -0.13 0.10 0.00 -0.04 1.64 1.57 3k85B1 LEU 246 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 3k85B1 LEU 246 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.72 3k85B1 LYS 247 H -0.06 0.31 -0.45 -0.55 8.42 7.66 3k85B1 LYS 247 HA 0.04 0.11 0.67 -0.75 4.32 4.39 3k85B1 LYS 247 HB2 0.01 0.12 0.12 -0.04 1.87 2.08 3k85B1 LYS 247 HB3 0.06 -0.09 0.13 -0.04 1.79 1.85 3k85B1 LYS 247 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 3k85B1 LYS 247 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 3k85B1 LYS 247 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 3k85B1 LYS 247 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 3k85B1 LYS 247 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3k85B1 LYS 247 HE3 0.02 -0.02 0.00 -0.04 2.99 2.94 3k85B1 GLY 248 H -0.17 0.40 -0.59 -0.55 8.43 7.52 3k85B1 GLY 248 HA2 -0.34 0.08 0.31 -0.51 4.01 3.55 3k85B1 GLY 248 HA3 -0.33 -0.01 0.38 -0.51 4.01 3.54 3k85B1 ASP 249 H 0.00 0.57 -0.19 -0.55 8.40 8.24 3k85B1 ASP 249 HA 0.10 0.09 0.64 -0.75 4.63 4.70 3k85B1 ASP 249 HB2 0.06 0.10 0.06 -0.04 2.71 2.89 3k85B1 ASP 249 HB3 0.05 0.03 0.25 -0.04 2.70 2.98 3k85B1 VAL 250 H 0.09 0.43 0.09 -0.55 8.24 8.30 3k85B1 VAL 250 HA 0.16 0.10 0.33 -0.75 4.13 3.96 3k85B1 VAL 250 HB 0.11 -0.03 0.06 -0.04 2.12 2.22 3k85B1 VAL 250 HG13 0.21 0.03 -0.05 -0.04 0.97 1.12 3k85B1 VAL 250 HG23 0.06 0.06 -0.06 -0.04 0.95 0.96 3k85B1 GLY 251 H 0.10 0.09 -0.23 -0.55 8.43 7.84 3k85B1 GLY 251 HA2 0.07 0.14 0.38 -0.51 4.01 4.10 3k85B1 GLY 251 HA3 0.07 0.04 0.25 -0.51 4.01 3.86 3k85B1 GLU 252 H 0.09 0.16 -0.21 -0.55 8.60 8.08 3k85B1 GLU 252 HA 0.06 0.05 0.46 -0.75 4.29 4.10 3k85B1 GLU 252 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 3k85B1 GLU 252 HB3 0.08 0.14 0.09 -0.04 1.99 2.26 3k85B1 GLU 252 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 3k85B1 GLU 252 HG3 0.08 0.03 -0.18 -0.04 2.34 2.22 3k85B1 PHE 253 H 0.22 0.34 -0.28 -0.55 8.34 8.07 3k85B1 PHE 253 HA 0.03 0.00 0.34 -0.75 4.62 4.23 3k85B1 PHE 253 HB2 0.02 -0.02 0.02 -0.04 3.15 3.13 3k85B1 PHE 253 HB3 0.03 0.18 0.15 -0.04 3.06 3.38 3k85B1 PHE 253 HD2 0.05 -0.02 -0.01 -0.04 7.28 7.25 3k85B1 PHE 253 HE2 0.06 0.12 -0.05 -0.04 7.38 7.48 3k85B1 PHE 253 HZ 0.05 0.04 -0.05 -0.04 7.32 7.32 3k85B1 ALA 254 H 0.10 0.61 -0.16 -0.55 8.40 8.40 3k85B1 ALA 254 HA -0.25 0.05 0.36 -0.75 4.34 3.75 3k85B1 ALA 254 HB3 0.01 0.06 0.10 -0.04 1.41 1.53 3k85B1 ARG 255 H 0.01 0.46 -0.18 -0.55 8.46 8.20 3k85B1 ARG 255 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 3k85B1 ARG 255 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 3k85B1 ARG 255 HB3 0.03 0.12 0.18 -0.04 1.80 2.09 3k85B1 ARG 255 HG2 0.02 -0.05 -0.08 -0.04 1.67 1.52 3k85B1 ARG 255 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 3k85B1 ARG 255 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3k85B1 ARG 255 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 3k85B1 ILE 256 H 0.00 0.66 -0.09 -0.55 8.25 8.27 3k85B1 ILE 256 HA 0.01 -0.06 0.41 -0.75 4.18 3.79 3k85B1 ILE 256 HB 0.04 0.21 0.15 -0.04 1.89 2.25 3k85B1 ILE 256 HG12 0.05 -0.08 0.00 -0.04 1.49 1.42 3k85B1 ILE 256 HG13 0.05 0.07 0.04 -0.04 1.21 1.34 3k85B1 ILE 256 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 3k85B1 ILE 256 HD13 0.11 -0.03 -0.24 -0.04 0.88 0.68 3k85B1 LEU 257 H -0.19 0.54 -0.20 -0.55 8.37 7.98 3k85B1 LEU 257 HA -0.10 0.01 0.51 -0.75 4.35 4.01 3k85B1 LEU 257 HB2 -0.30 0.17 0.16 -0.04 1.64 1.63 3k85B1 LEU 257 HB3 -0.22 -0.00 -0.10 -0.04 1.64 1.28 3k85B1 LEU 257 HG -0.75 0.04 -0.02 -0.04 1.64 0.87 3k85B1 LEU 257 HD13 -0.58 -0.01 -0.15 -0.04 0.93 0.15 3k85B1 LEU 257 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.63 3k85B1 GLY 258 H -0.05 0.54 -0.02 -0.55 8.43 8.36 3k85B1 GLY 258 HA2 0.10 0.03 0.55 -0.51 4.01 4.17 3k85B1 GLY 258 HA3 0.04 0.07 0.41 -0.51 4.01 4.01 3k85B1 GLU 259 H 0.02 0.66 0.08 -0.55 8.60 8.82 3k85B1 GLU 259 HA 0.03 -0.03 0.37 -0.75 4.29 3.90 3k85B1 GLU 259 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 3k85B1 GLU 259 HB3 0.02 0.11 0.09 -0.04 1.99 2.16 3k85B1 GLU 259 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.24 3k85B1 GLU 259 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 3k85B1 GLY 260 H 0.04 0.37 -0.57 -0.55 8.43 7.72 3k85B1 GLY 260 HA2 0.03 -0.02 0.47 -0.51 4.01 3.99 3k85B1 GLY 260 HA3 0.05 0.09 0.32 -0.51 4.01 3.96 3k85B1 TRP 261 H 0.22 0.66 0.13 -0.55 7.97 8.43 3k85B1 TRP 261 HA -0.06 -0.02 0.43 -0.75 4.62 4.21 3k85B1 TRP 261 HB2 -0.07 0.23 0.27 -0.04 3.23 3.61 3k85B1 TRP 261 HB3 -0.04 0.04 0.26 -0.04 3.23 3.45 3k85B1 TRP 261 HD1 -0.02 -0.02 -0.05 -0.04 7.22 7.09 3k85B1 TRP 261 HE1 -0.00 -0.03 -0.08 -0.04 10.20 10.05 3k85B1 TRP 261 HE3 -0.07 -0.01 0.08 -0.04 7.59 7.54 3k85B1 TRP 261 HZ2 -0.01 -0.03 -0.07 -0.04 7.44 7.29 3k85B1 TRP 261 HZ3 -0.06 -0.01 0.03 -0.04 7.13 7.05 3k85B1 TRP 261 HH2 -0.03 -0.02 -0.02 -0.04 7.19 7.08 3k85B1 GLU 262 H 0.10 0.69 -0.08 -0.55 8.60 8.77 3k85B1 GLU 262 HA -0.23 -0.00 0.33 -0.75 4.29 3.63 3k85B1 GLU 262 HB2 0.02 0.13 0.08 -0.04 2.09 2.28 3k85B1 GLU 262 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.88 3k85B1 GLU 262 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 3k85B1 GLU 262 HG3 -0.07 -0.04 0.03 -0.04 2.34 2.22 3k85B1 ASN 263 H -0.03 0.37 -0.40 -0.55 8.53 7.92 3k85B1 ASN 263 HA -0.07 -0.05 0.58 -0.75 4.76 4.47 3k85B1 ASN 263 HB2 -0.01 0.14 0.26 -0.04 2.88 3.22 3k85B1 ASN 263 HB3 -0.03 -0.09 0.11 -0.04 2.79 2.74 3k85B1 ASN 263 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 3k85B1 ASN 263 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.71 3k85B1 LYS 264 H -0.10 0.53 -0.16 -0.55 8.42 8.14 3k85B1 LYS 264 HA -0.08 0.08 0.76 -0.75 4.32 4.33 3k85B1 LYS 264 HB2 0.02 -0.02 0.11 -0.04 1.87 1.93 3k85B1 LYS 264 HB3 0.01 0.05 0.17 -0.04 1.79 1.99 3k85B1 LYS 264 HG2 -0.03 -0.00 0.26 -0.04 1.46 1.64 3k85B1 LYS 264 HG3 -0.03 -0.05 0.14 -0.04 1.46 1.48 3k85B1 LYS 264 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 3k85B1 LYS 264 HD3 0.17 0.01 0.09 -0.04 1.68 1.91 3k85B1 LYS 264 HE2 0.05 -0.01 0.08 -0.04 2.99 3.07 3k85B1 LYS 264 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 3k85B1 LYS 265 H -0.21 0.01 -0.63 -0.55 8.42 7.04 3k85B1 LYS 265 HA -0.27 0.11 1.24 -0.75 4.32 4.66 3k85B1 LYS 265 HB2 -0.41 0.13 -0.03 -0.04 1.87 1.52 3k85B1 LYS 265 HB3 -0.34 -0.11 0.05 -0.04 1.79 1.35 3k85B1 LYS 265 HG2 -0.76 0.03 -1.03 -0.04 1.46 -0.34 3k85B1 LYS 265 HG3 -1.19 0.22 -0.48 -0.04 1.46 -0.03 3k85B1 LYS 265 HD2 -0.54 -0.06 -0.07 -0.04 1.69 0.97 3k85B1 LYS 265 HD3 -1.54 -0.03 -0.13 -0.04 1.68 -0.07 3k85B1 LYS 265 HE2 -0.74 -0.07 -0.12 -0.04 2.99 2.01 3k85B1 LYS 265 HE3 -1.76 0.08 -0.35 -0.04 2.99 0.92 3k85B1 LYS 266 H -0.14 0.10 0.02 -0.55 8.42 7.85 3k85B1 LYS 266 HA -0.09 0.21 0.77 -0.75 4.32 4.46 3k85B1 LYS 266 HB2 -0.07 -0.05 0.09 -0.04 1.87 1.81 3k85B1 LYS 266 HB3 -0.10 0.03 -0.06 -0.04 1.79 1.62 3k85B1 LYS 266 HG2 -0.10 0.28 0.16 -0.04 1.46 1.75 3k85B1 LYS 266 HG3 -0.07 -0.02 0.11 -0.04 1.46 1.45 3k85B1 LYS 266 HD2 -0.05 -0.06 0.03 -0.04 1.69 1.57 3k85B1 LYS 266 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.57 3k85B1 LYS 266 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3k85B1 LYS 266 HE3 -0.06 0.07 -0.09 -0.04 2.99 2.87 3k85B1 GLU 278 HA 0.04 -0.02 0.16 -0.75 4.29 3.71 3k85B1 GLU 278 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.00 3k85B1 GLU 278 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 3k85B1 GLU 278 HG2 -0.03 0.05 0.00 -0.04 2.34 2.33 3k85B1 GLU 278 HG3 0.02 -0.11 0.09 -0.04 2.34 2.30 3k85B1 ALA 279 H 0.07 0.17 0.03 -0.55 8.40 8.13 3k85B1 ALA 279 HA -0.06 0.05 0.41 -0.75 4.34 3.99 3k85B1 ALA 279 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 3k85B1 PHE 280 H 0.20 0.19 -0.01 -0.55 8.34 8.17 3k85B1 PHE 280 HA 0.07 0.21 0.92 -0.75 4.62 5.07 3k85B1 PHE 280 HB2 0.07 0.04 0.15 -0.04 3.15 3.38 3k85B1 PHE 280 HB3 0.10 -0.05 0.17 -0.04 3.06 3.23 3k85B1 PHE 280 HD2 0.07 -0.03 0.05 -0.04 7.28 7.33 3k85B1 PHE 280 HE2 0.06 0.02 0.01 -0.04 7.38 7.43 3k85B1 PHE 280 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 3k85B1 ASP 281 H 0.21 0.40 -0.21 -0.55 8.40 8.26 3k85B1 ASP 281 HA 0.19 0.16 0.74 -0.75 4.63 4.96 3k85B1 ASP 281 HB2 0.28 0.03 0.07 -0.04 2.71 3.05 3k85B1 ASP 281 HB3 0.25 0.13 -0.11 -0.04 2.70 2.93 3k85B1 VAL 282 H 0.25 0.09 -0.38 -0.55 8.24 7.65 3k85B1 VAL 282 HA 0.09 0.15 0.46 -0.75 4.13 4.08 3k85B1 VAL 282 HB 0.24 0.03 0.07 -0.04 2.12 2.41 3k85B1 VAL 282 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 3k85B1 VAL 282 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 3k85B1 ALA 283 H 0.10 0.06 -0.45 -0.55 8.40 7.57 3k85B1 ALA 283 HA -0.14 0.17 0.43 -0.75 4.34 4.04 3k85B1 ALA 283 HB3 0.06 0.03 -0.06 -0.04 1.41 1.40 3k85B1 THR 284 H 0.12 -0.03 -0.32 -0.55 8.28 7.49 3k85B1 THR 284 HA 0.16 0.10 0.16 -0.75 4.39 4.07 3k85B1 THR 284 HB 0.15 0.10 -0.03 -0.04 4.32 4.50 3k85B1 THR 284 HG23 0.14 0.01 -0.08 -0.04 1.22 1.24 3k85B1 GLY 285 H 0.03 -0.06 -1.06 -0.55 8.43 6.80 3k85B1 GLY 285 HA2 0.02 -0.00 0.28 -0.51 4.01 3.79 3k85B1 GLY 285 HA3 0.01 -0.00 0.16 -0.51 4.01 3.67 3k85B1 ALA 286 H -0.09 0.25 -0.26 -0.55 8.40 7.75 3k85B1 ALA 286 HA -0.10 0.05 0.60 -0.75 4.34 4.14 3k85B1 ALA 286 HB3 -0.12 -0.02 0.07 -0.04 1.41 1.29 3k85B1 GLY 287 H -0.13 0.29 -0.25 -0.55 8.43 7.79 3k85B1 GLY 287 HA2 -0.62 0.22 0.77 -0.51 4.01 3.88 3k85B1 GLY 287 HA3 -0.29 0.02 0.18 -0.51 4.01 3.41 3k85B1 ALA 288 H -0.22 0.18 -0.08 -0.55 8.40 7.73 3k85B1 ALA 288 HA -0.09 0.11 0.71 -0.75 4.34 4.31 3k85B1 ALA 288 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.31 3k85B1 ALA 290 HA -0.00 -0.05 0.29 -0.75 4.34 3.82 3k85B1 ALA 290 HB3 -0.08 -0.05 0.13 -0.04 1.41 1.37 3k85B1 GLY 291 H -0.20 0.24 0.14 -0.55 8.43 8.06 3k85B1 GLY 291 HA2 -0.39 0.19 0.67 -0.51 4.01 3.98 3k85B1 GLY 291 HA3 -0.58 0.01 0.27 -0.51 4.01 3.20 3k85B1 LYS 292 H -0.60 0.36 0.24 -0.55 8.42 7.87 3k85B1 LYS 292 HA -0.33 0.10 0.79 -0.75 4.32 4.12 3k85B1 LYS 292 HB2 -0.21 0.02 -0.09 -0.04 1.87 1.55 3k85B1 LYS 292 HB3 -0.26 0.04 0.05 -0.04 1.79 1.58 3k85B1 LYS 292 HG2 -0.15 0.07 -0.26 -0.04 1.46 1.07 3k85B1 LYS 292 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.36 3k85B1 LYS 292 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.55 3k85B1 LYS 292 HD3 -0.06 0.09 -0.08 -0.04 1.68 1.59 3k85B1 LYS 292 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.79 3k85B1 LYS 292 HE3 0.02 -0.09 -0.31 -0.04 2.99 2.58 3k85B1 VAL 293 H -0.25 0.14 0.17 -0.55 8.24 7.76 3k85B1 VAL 293 HA -0.42 0.33 1.06 -0.75 4.13 4.35 3k85B1 VAL 293 HB 0.02 -0.05 0.14 -0.04 2.12 2.19 3k85B1 VAL 293 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 3k85B1 VAL 293 HG23 -0.56 -0.01 -0.05 -0.04 0.95 0.28 3k85B1 SER 294 H -0.23 0.71 0.38 -0.55 8.46 8.77 3k85B1 SER 294 HA -0.02 0.06 0.90 -0.75 4.49 4.67 3k85B1 SER 294 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.84 3k85B1 SER 294 HB3 0.43 0.15 0.07 -0.04 3.93 4.54 3k85B1 GLY 295 H 0.03 0.02 0.17 -0.55 8.43 8.10 3k85B1 GLY 295 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 3k85B1 GLY 295 HA3 0.01 -0.08 0.33 -0.51 4.01 3.77 3k85B1 ALA 296 H 0.01 0.08 0.05 -0.55 8.40 8.00 3k85B1 ALA 296 HA 0.02 0.04 0.10 -0.75 4.34 3.75 3k85B1 ALA 296 HB3 0.01 -0.04 -0.34 -0.04 1.41 1.00 3k85B1 GLY 300 HA2 0.04 -0.09 0.40 -0.51 4.01 3.85 3k85B1 GLY 300 HA3 0.03 -0.04 0.55 -0.51 4.01 4.03 3k85B1 PHE 301 H -0.09 0.23 -0.03 -0.55 8.34 7.90 3k85B1 PHE 301 HA -0.50 0.17 0.62 -0.75 4.62 4.16 3k85B1 PHE 301 HB2 -0.85 0.17 -0.05 -0.04 3.15 2.37 3k85B1 PHE 301 HB3 -0.37 0.03 -0.25 -0.04 3.06 2.43 3k85B1 PHE 301 HD2 -0.60 -0.02 -0.12 -0.04 7.28 6.50 3k85B1 PHE 301 HE2 -0.20 -0.09 -0.07 -0.04 7.38 6.98 3k85B1 PHE 301 HZ -0.24 -0.03 -0.10 -0.04 7.32 6.91 3k85B1 ILE 302 H -0.40 0.74 0.27 -0.55 8.25 8.31 3k85B1 ILE 302 HA -0.76 0.36 1.12 -0.75 4.18 4.14 3k85B1 ILE 302 HB -0.52 0.01 0.04 -0.04 1.89 1.38 3k85B1 ILE 302 HG12 -0.40 -0.05 -0.10 -0.04 1.49 0.89 3k85B1 ILE 302 HG13 -0.45 0.04 -0.19 -0.04 1.21 0.58 3k85B1 ILE 302 HG23 -1.46 0.03 -0.03 -0.04 0.93 -0.56 3k85B1 ILE 302 HD13 -0.03 -0.05 -0.14 -0.04 0.88 0.62 3k85B1 PHE 304 HA -0.16 -0.08 0.46 -0.75 4.62 4.08 3k85B1 PHE 304 HB2 -0.06 0.09 0.09 -0.04 3.15 3.23 3k85B1 PHE 304 HB3 -0.07 -0.07 -0.09 -0.04 3.06 2.79 3k85B1 PHE 304 HD2 -0.12 0.22 -0.13 -0.04 7.28 7.21 3k85B1 PHE 304 HE2 -0.20 -0.06 -0.20 -0.04 7.38 6.88 3k85B1 PHE 304 HZ -0.19 -0.17 -0.50 -0.04 7.32 6.41 3k85B1 VAL 305 H 0.08 0.46 0.18 -0.55 8.24 8.41 3k85B1 VAL 305 HA 0.13 0.44 1.04 -0.75 4.13 4.99 3k85B1 VAL 305 HB -0.04 -0.05 0.17 -0.04 2.12 2.15 3k85B1 VAL 305 HG13 0.11 -0.03 -0.08 -0.04 0.97 0.93 3k85B1 VAL 305 HG23 -0.07 -0.02 -0.14 -0.04 0.95 0.69 3k85B1 VAL 306 H 0.10 0.65 0.13 -0.55 8.24 8.57 3k85B1 VAL 306 HA 0.03 0.11 0.99 -0.75 4.13 4.51 3k85B1 VAL 306 HB -0.00 0.06 -0.20 -0.04 2.12 1.93 3k85B1 VAL 306 HG13 0.05 0.04 -0.29 -0.04 0.97 0.73 3k85B1 VAL 306 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 3k85B1 GLU 307 H 0.02 0.11 0.12 -0.55 8.60 8.30 3k85B1 GLU 307 HA 0.04 0.15 0.57 -0.75 4.29 4.30 3k85B1 GLU 307 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 3k85B1 GLU 307 HB3 0.02 -0.08 0.04 -0.04 1.99 1.94 3k85B1 GLU 307 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3k85B1 GLU 307 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 3k85B1 PRO 308 HA 0.04 0.38 0.48 -0.51 4.44 4.83 3k85B1 PRO 308 HB2 0.04 -0.09 0.10 -0.04 2.28 2.28 3k85B1 PRO 308 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 3k85B1 PRO 308 HG2 0.07 -0.02 0.07 -0.04 2.03 2.12 3k85B1 PRO 308 HG3 0.07 0.21 -0.12 -0.04 2.03 2.15 3k85B1 PRO 308 HD2 0.05 -0.02 0.22 -0.04 3.68 3.89 3k85B1 PRO 308 HD3 0.06 0.28 0.33 -0.04 3.65 4.28 3k85B1 THR 309 H 0.03 0.12 -0.17 -0.55 8.28 7.71 3k85B1 THR 309 HA 0.02 0.12 0.48 -0.75 4.39 4.25 3k85B1 THR 309 HB 0.01 0.02 0.13 -0.04 4.32 4.43 3k85B1 THR 309 HG23 0.02 0.00 0.04 -0.04 1.22 1.23 3k85B1 ARG 310 H 0.01 0.54 -0.48 -0.55 8.46 7.98 3k85B1 ARG 310 HA -0.00 0.13 0.91 -0.75 4.34 4.63 3k85B1 ARG 310 HB2 -0.00 0.04 0.07 -0.04 1.90 1.97 3k85B1 ARG 310 HB3 -0.02 0.01 0.12 -0.04 1.80 1.87 3k85B1 ARG 310 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 3k85B1 ARG 310 HG3 0.00 -0.10 -0.29 -0.04 1.67 1.24 3k85B1 ARG 310 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3k85B1 ARG 310 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3k85B1 LYS 311 H 0.01 0.35 -0.04 -0.55 8.42 8.19 3k85B1 LYS 311 HA 0.00 0.06 0.28 -0.75 4.32 3.91 3k85B1 LYS 311 HB2 0.04 0.16 0.10 -0.04 1.87 2.13 3k85B1 LYS 311 HB3 0.02 0.06 0.22 -0.04 1.79 2.05 3k85B1 LYS 311 HG2 0.03 -0.11 -0.29 -0.04 1.46 1.04 3k85B1 LYS 311 HG3 0.04 -0.02 -0.04 -0.04 1.46 1.39 3k85B1 LYS 311 HD2 0.06 0.18 -0.06 -0.04 1.69 1.83 3k85B1 LYS 311 HD3 0.03 -0.08 0.08 -0.04 1.68 1.67 3k85B1 LYS 311 HE2 0.03 -0.13 -0.01 -0.04 2.99 2.84 3k85B1 LYS 311 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 3k85B1 GLU 312 H 0.01 0.16 -0.23 -0.55 8.60 7.98 3k85B1 GLU 312 HA 0.01 0.09 0.40 -0.75 4.29 4.03 3k85B1 GLU 312 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3k85B1 GLU 312 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 3k85B1 GLU 312 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.25 3k85B1 GLU 312 HG3 0.00 -0.00 -0.25 -0.04 2.34 2.05 3k85B1 GLU 313 H -0.01 0.14 -0.30 -0.55 8.60 7.89 3k85B1 GLU 313 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 3k85B1 GLU 313 HB2 -0.02 -0.04 0.17 -0.04 2.09 2.17 3k85B1 GLU 313 HB3 -0.04 0.11 0.06 -0.04 1.99 2.08 3k85B1 GLU 313 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.31 3k85B1 GLU 313 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 3k85B1 VAL 314 H -0.05 0.49 -0.17 -0.55 8.24 7.96 3k85B1 VAL 314 HA -0.12 0.04 0.29 -0.75 4.13 3.58 3k85B1 VAL 314 HB -0.07 0.14 0.05 -0.04 2.12 2.20 3k85B1 VAL 314 HG13 -0.26 0.02 -0.23 -0.04 0.97 0.45 3k85B1 VAL 314 HG23 -0.11 0.04 -0.13 -0.04 0.95 0.71 3k85B1 VAL 315 H -0.02 0.48 -0.17 -0.55 8.24 7.98 3k85B1 VAL 315 HA 0.01 0.04 0.36 -0.75 4.13 3.79 3k85B1 VAL 315 HB 0.02 0.04 0.11 -0.04 2.12 2.26 3k85B1 VAL 315 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.90 3k85B1 VAL 315 HG23 0.04 0.08 0.01 -0.04 0.95 1.04 3k85B1 ARG 316 H -0.01 0.49 -0.21 -0.55 8.46 8.18 3k85B1 ARG 316 HA 0.01 0.05 0.50 -0.75 4.34 4.15 3k85B1 ARG 316 HB2 -0.01 0.12 0.15 -0.04 1.90 2.11 3k85B1 ARG 316 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.69 3k85B1 ARG 316 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 3k85B1 ARG 316 HG3 0.00 0.13 0.04 -0.04 1.67 1.80 3k85B1 ARG 316 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.06 3k85B1 ARG 316 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3k85B1 ALA 317 H -0.05 0.51 -0.06 -0.55 8.40 8.25 3k85B1 ALA 317 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 3k85B1 ALA 317 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 3k85B1 LEU 318 H -0.13 0.64 -0.06 -0.55 8.37 8.28 3k85B1 LEU 318 HA -0.27 -0.02 0.35 -0.75 4.35 3.66 3k85B1 LEU 318 HB2 -0.10 0.08 0.03 -0.04 1.64 1.61 3k85B1 LEU 318 HB3 -0.44 -0.10 -0.14 -0.04 1.64 0.92 3k85B1 LEU 318 HG -0.35 0.17 0.05 -0.04 1.64 1.48 3k85B1 LEU 318 HD13 -0.23 -0.03 -0.19 -0.04 0.93 0.44 3k85B1 LEU 318 HD23 -0.77 -0.02 -0.04 -0.04 0.89 0.01 3k85B1 ASN 319 H 0.01 0.32 -0.49 -0.55 8.53 7.83 3k85B1 ASN 319 HA 0.15 0.08 0.42 -0.75 4.76 4.65 3k85B1 ASN 319 HB2 0.04 0.10 0.22 -0.04 2.88 3.20 3k85B1 ASN 319 HB3 0.06 -0.08 0.06 -0.04 2.79 2.79 3k85B1 ASN 319 HD21 0.10 -0.06 0.04 -0.04 7.03 7.07 3k85B1 ASN 319 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 3k85B1 ASN 320 H 0.00 0.39 -0.47 -0.55 8.53 7.91 3k85B1 ASN 320 HA 0.02 0.01 0.60 -0.75 4.76 4.64 3k85B1 ASN 320 HB2 -0.01 0.26 0.20 -0.04 2.88 3.28 3k85B1 ASN 320 HB3 0.00 -0.13 0.03 -0.04 2.79 2.65 3k85B1 ASN 320 HD21 -0.00 -0.13 -0.03 -0.04 7.03 6.83 3k85B1 ASN 320 HD22 -0.01 0.05 0.06 -0.04 7.74 7.79 3k85B1 LEU 321 H 0.02 0.28 -0.29 -0.55 8.37 7.83 3k85B1 LEU 321 HA 0.01 0.00 0.48 -0.75 4.35 4.09 3k85B1 LEU 321 HB2 0.03 0.36 0.12 -0.04 1.64 2.11 3k85B1 LEU 321 HB3 0.01 -0.32 0.17 -0.04 1.64 1.46 3k85B1 LEU 321 HG -0.04 -0.09 0.00 -0.04 1.64 1.46 3k85B1 LEU 321 HD13 -0.05 0.06 -0.06 -0.04 0.93 0.84 3k85B1 LEU 321 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.64 3k85B1 ASN 322 H -0.01 -0.01 0.14 -0.55 8.53 8.11 3k85B1 ASN 322 HA 0.05 0.17 0.52 -0.75 4.76 4.74 3k85B1 ASN 322 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 3k85B1 ASN 322 HB3 -0.06 -0.07 0.05 -0.04 2.79 2.67 3k85B1 ASN 322 HD21 0.07 -0.02 0.02 -0.04 7.03 7.06 3k85B1 ASN 322 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 3k85B1 GLY 323 H 0.19 -0.04 -0.19 -0.55 8.43 7.85 3k85B1 GLY 323 HA2 0.05 0.10 0.72 -0.51 4.01 4.37 3k85B1 GLY 323 HA3 -0.23 0.04 0.45 -0.51 4.01 3.76 3k85B1 PHE 324 H -0.43 0.48 0.33 -0.55 8.34 8.17 3k85B1 PHE 324 HA 0.14 0.18 0.71 -0.75 4.62 4.90 3k85B1 PHE 324 HB2 0.02 0.01 0.11 -0.04 3.15 3.26 3k85B1 PHE 324 HB3 -0.00 0.05 -0.18 -0.04 3.06 2.89 3k85B1 PHE 324 HD2 -0.04 0.17 -0.07 -0.04 7.28 7.29 3k85B1 PHE 324 HE2 -0.20 0.00 -0.04 -0.04 7.38 7.11 3k85B1 PHE 324 HZ -0.64 -0.04 0.00 -0.04 7.32 6.60 3k85B1 VAL 325 H 0.28 0.15 0.09 -0.55 8.24 8.20 3k85B1 VAL 325 HA 0.19 0.34 0.64 -0.75 4.13 4.55 3k85B1 VAL 325 HB 0.18 -0.04 0.11 -0.04 2.12 2.33 3k85B1 VAL 325 HG13 0.17 0.01 0.02 -0.04 0.97 1.12 3k85B1 VAL 325 HG23 0.20 -0.00 -0.07 -0.04 0.95 1.04 3k85B1 PRO 327 HA 0.14 -0.07 0.30 -0.51 4.44 4.31 3k85B1 PRO 327 HB2 0.05 -0.04 -0.02 -0.04 2.28 2.23 3k85B1 PRO 327 HB3 0.08 -0.02 0.01 -0.04 2.02 2.04 3k85B1 PRO 327 HG2 0.08 -0.04 0.13 -0.04 2.03 2.17 3k85B1 PRO 327 HG3 0.07 -0.04 0.10 -0.04 2.03 2.13 3k85B1 PRO 327 HD2 0.15 -0.02 0.10 -0.04 3.68 3.86 3k85B1 PRO 327 HD3 0.16 0.14 1.27 -0.04 3.65 5.18 3k85B1 PHE 328 H -0.12 0.27 0.18 -0.55 8.34 8.12 3k85B1 PHE 328 HA -0.02 0.12 0.58 -0.75 4.62 4.55 3k85B1 PHE 328 HB2 -0.10 -0.10 0.03 -0.04 3.15 2.94 3k85B1 PHE 328 HB3 -0.03 0.10 -0.38 -0.04 3.06 2.72 3k85B1 PHE 328 HD2 -0.17 -0.05 -0.23 -0.04 7.28 6.79 3k85B1 PHE 328 HE2 -0.69 0.03 -0.16 -0.04 7.38 6.52 3k85B1 PHE 328 HZ -0.19 0.09 -0.14 -0.04 7.32 7.03 3k85B1 GLN 329 H 0.07 0.21 0.21 -0.55 8.47 8.42 3k85B1 GLN 329 HA -0.44 0.17 0.71 -0.75 4.36 4.04 3k85B1 GLN 329 HB2 0.03 0.07 -0.10 -0.04 2.15 2.12 3k85B1 GLN 329 HB3 -0.04 0.00 0.11 -0.04 2.02 2.06 3k85B1 GLN 329 HG2 -0.05 -0.17 -0.42 -0.04 2.40 1.72 3k85B1 GLN 329 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 3k85B1 GLN 329 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 3k85B1 GLN 329 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 3k85B1 PHE 330 H 0.18 0.12 0.12 -0.55 8.34 8.21 3k85B1 PHE 330 HA 0.14 0.21 0.65 -0.75 4.62 4.86 3k85B1 PHE 330 HB2 0.20 -0.07 0.08 -0.04 3.15 3.32 3k85B1 PHE 330 HB3 0.20 0.05 -0.03 -0.04 3.06 3.24 3k85B1 PHE 330 HD2 0.03 0.08 -0.08 -0.04 7.28 7.26 3k85B1 PHE 330 HE2 0.05 0.01 -0.16 -0.04 7.38 7.24 3k85B1 PHE 330 HZ 0.17 0.05 -0.16 -0.04 7.32 7.34 3k85B1 ILE 331 H 0.20 0.74 0.19 -0.55 8.25 8.83 3k85B1 ILE 331 HA 0.16 0.11 0.86 -0.75 4.18 4.55 3k85B1 ILE 331 HB 0.14 -0.02 -0.21 -0.04 1.89 1.76 3k85B1 ILE 331 HG12 0.31 0.07 -0.12 -0.04 1.49 1.72 3k85B1 ILE 331 HG13 0.16 -0.19 -0.15 -0.04 1.21 0.99 3k85B1 ILE 331 HG23 0.08 0.03 -0.31 -0.04 0.93 0.69 3k85B1 ILE 331 HD13 0.16 -0.01 0.02 -0.04 0.88 1.01 3k85B1 ASP 332 H 0.12 0.11 0.08 -0.55 8.40 8.17 3k85B1 ASP 332 HA 0.13 0.09 0.65 -0.75 4.63 4.74 3k85B1 ASP 332 HB2 0.10 -0.03 0.06 -0.04 2.71 2.80 3k85B1 ASP 332 HB3 0.07 -0.02 0.06 -0.04 2.70 2.77 3k85B1 ASP 333 H 0.09 -0.02 -0.11 -0.55 8.40 7.82 3k85B1 ASP 333 HA 0.04 0.17 0.69 -0.75 4.63 4.77 3k85B1 ASP 333 HB2 0.04 -0.08 0.02 -0.04 2.71 2.65 3k85B1 ASP 333 HB3 -0.06 0.23 -0.00 -0.04 2.70 2.83 3k85B1 GLY 334 H 0.06 0.11 0.09 -0.55 8.43 8.15 3k85B1 GLY 334 HA2 0.12 0.07 0.57 -0.51 4.01 4.26 3k85B1 GLY 334 HA3 0.08 0.17 -0.21 -0.51 4.01 3.53 3k85B1 ALA 335 H 0.07 0.50 0.32 -0.55 8.40 8.74 3k85B1 ALA 335 HA 0.09 0.17 0.63 -0.75 4.34 4.47 3k85B1 ALA 335 HB3 0.02 -0.04 0.07 -0.04 1.41 1.42 3k85B1 HIS 336 H -0.10 0.42 0.41 -0.55 8.41 8.60 3k85B1 HIS 336 HA 0.05 0.03 0.46 -0.75 4.63 4.42 3k85B1 HIS 336 HB2 0.10 -0.03 0.16 -0.04 3.26 3.45 3k85B1 HIS 336 HB3 0.05 0.20 0.06 -0.04 3.20 3.46 3k85B1 HIS 336 HD2 0.13 0.00 -0.18 -0.04 6.97 6.88 3k85B1 HIS 336 HE1 -0.01 -0.05 -0.14 -0.04 7.75 7.51 3k85B1 GLY 337 H 0.18 0.20 0.24 -0.55 8.43 8.50 3k85B1 GLY 337 HA2 -0.02 0.24 1.17 -0.51 4.01 4.89 3k85B1 GLY 337 HA3 -0.01 0.03 0.39 -0.51 4.01 3.91 3k85B1 TRP 338 H -0.27 0.58 0.44 -0.55 7.97 8.17 3k85B1 TRP 338 HA -0.02 0.09 0.63 -0.75 4.62 4.57 3k85B1 TRP 338 HB2 -0.03 -0.00 0.13 -0.04 3.23 3.29 3k85B1 TRP 338 HB3 0.02 0.09 -0.21 -0.04 3.23 3.09 3k85B1 TRP 338 HD1 -0.07 0.12 -0.31 -0.04 7.22 6.91 3k85B1 TRP 338 HE1 -0.04 -0.02 -0.14 -0.04 10.20 9.96 3k85B1 TRP 338 HE3 -0.04 0.00 -0.39 -0.04 7.59 7.12 3k85B1 TRP 338 HZ2 -0.02 -0.02 -0.10 -0.04 7.44 7.27 3k85B1 TRP 338 HZ3 -0.28 0.04 -0.19 -0.04 7.13 6.66 3k85B1 TRP 338 HH2 -0.04 0.00 -0.14 -0.04 7.19 6.97 3k85B1 LYS 339 H 0.08 0.15 0.21 -0.55 8.42 8.31 3k85B1 LYS 339 HA -0.20 0.31 1.27 -0.75 4.32 4.94 3k85B1 LYS 339 HB2 -0.51 -0.09 0.07 -0.04 1.87 1.30 3k85B1 LYS 339 HB3 -0.37 0.12 0.01 -0.04 1.79 1.51 3k85B1 LYS 339 HG2 -0.05 0.05 -0.17 -0.04 1.46 1.26 3k85B1 LYS 339 HG3 -0.00 -0.09 -0.07 -0.04 1.46 1.26 3k85B1 LYS 339 HD2 0.18 -0.07 -0.02 -0.04 1.69 1.74 3k85B1 LYS 339 HD3 0.11 0.04 -0.05 -0.04 1.68 1.74 3k85B1 LYS 339 HE2 0.08 0.17 -0.07 -0.04 2.99 3.14 3k85B1 LYS 339 HE3 0.09 -0.08 -0.00 -0.04 2.99 2.96 3k85B1 ILE 340 H -0.20 0.95 0.28 -0.55 8.25 8.73 3k85B1 ILE 340 HA -0.08 0.08 0.87 -0.75 4.18 4.29 3k85B1 ILE 340 HB -0.07 0.06 0.10 -0.04 1.89 1.95 3k85B1 ILE 340 HG12 0.02 -0.01 -0.31 -0.04 1.49 1.15 3k85B1 ILE 340 HG13 0.09 -0.04 -0.12 -0.04 1.21 1.10 3k85B1 ILE 340 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.71 3k85B1 ILE 340 HD13 0.24 0.03 -0.09 -0.04 0.88 1.02 3k85B1 TYR 341 H -0.13 0.14 0.04 -0.55 8.29 7.79 3k85B1 TYR 341 HA 0.03 0.13 0.64 -0.75 4.56 4.59 3k85B1 TYR 341 HB2 0.03 -0.05 0.17 -0.04 3.06 3.17 3k85B1 TYR 341 HB3 0.03 0.06 0.03 -0.04 2.98 3.06 3k85B1 TYR 341 HD2 0.04 0.02 0.01 -0.04 7.15 7.17 3k85B1 TYR 341 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 3k85B1 SER 342 H 0.10 0.20 0.13 -0.55 8.46 8.35 3k85B1 SER 342 HA 0.06 0.15 0.42 -0.75 4.49 4.36 3k85B1 SER 342 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 3k85B1 SER 342 HB3 0.03 -0.03 0.07 -0.04 3.93 3.95