============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 3 1.000 -25.021 -19.198 -42.470 -99.200 -91.000 TYR 7 0.840 -20.816 -20.689 -43.080 -99.200 -91.000 PHE 18 1.000 -31.128 -9.284 -28.904 -99.200 -91.000 HIS 26 0.900 -17.413 -23.350 -46.341 -99.200 -91.000 PHE 33 1.000 -16.679 -23.462 -39.218 -99.200 -91.000 PHE 48 1.000 -25.126 -3.068 -35.535 -99.200 -91.000 HIS 63 0.900 -4.749 -20.103 -26.406 -99.200 -91.000 HIS 70 0.900 -13.135 -20.531 -36.963 -99.200 -91.000 PHE 78 1.000 -33.149 -13.156 -39.380 -99.200 -91.000 HIS 79 0.900 -23.297 -9.659 -38.756 -99.200 -91.000 TYR 80 0.840 -26.973 -15.605 -41.265 -99.200 -91.000 PHE 83 1.000 -18.844 -16.987 -31.973 -99.200 -91.000 PHE 92 1.000 -23.534 -23.273 -13.196 -99.200 -91.000 PHE 100 1.000 -15.178 -32.253 -4.347 -99.200 -91.000 TYR 101 0.840 -13.314 -30.268 -12.444 -99.200 -91.000 HIS 108 0.900 -5.400 -30.512 -18.447 -99.200 -91.000 TYR 119 0.840 -4.034 -15.250 -27.873 -99.200 -91.000 HIS 121 0.900 -4.998 -10.617 -18.541 -99.200 -91.000 HIS 127 0.900 -14.121 -12.873 -21.374 -99.200 -91.000 PHE 151 1.000 -13.605 -13.579 -25.672 -99.200 -91.000 TRP 163 1.040 -14.996 3.878 -13.746 -99.200 -91.000 TRP6 163 1.020 -15.172 1.920 -12.445 -99.200 -91.000 HIS 164 0.900 -10.546 0.351 -18.238 -99.200 -91.000 PHE 166 1.000 -19.899 -2.416 -10.416 -99.200 -91.000 TYR 172 0.840 -17.979 -15.873 -10.877 -99.200 -91.000 TYR 183 0.840 -12.077 -1.806 -14.409 -99.200 -91.000 TRP 190 1.040 -11.282 -10.925 -7.080 -99.200 -91.000 TRP6 190 1.020 -10.102 -10.550 -5.073 -99.200 -91.000 TYR 197 0.840 -13.037 -21.027 -1.768 -99.200 -91.000 TYR 203 0.840 -17.423 -24.056 -0.194 -99.200 -91.000 PHE 206 1.000 -14.275 -13.286 -1.655 -99.200 -91.000 TRP 207 1.040 -24.116 -17.132 -2.036 -99.200 -91.000 TRP6 207 1.020 -25.411 -17.421 -0.086 -99.200 -91.000 HIS 212 0.900 -25.965 -2.427 0.142 -99.200 -91.000 TYR 215 0.840 -21.301 -6.173 -4.949 -99.200 -91.000 TYR 223 0.840 -9.875 -16.053 0.414 -99.200 -91.000 TYR 225 0.840 -8.039 -21.312 1.589 -99.200 -91.000 TRP 230 1.040 -11.735 -25.176 1.395 -99.200 -91.000 TRP6 230 1.020 -10.453 -24.452 -0.445 -99.200 -91.000 TRP 263 1.040 -1.568 -27.273 -7.029 -99.200 -91.000 TRP6 263 1.020 -3.468 -26.563 -8.235 -99.200 -91.000 HIS 269 0.900 11.483 -18.339 -7.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kk9A1 THR 7 HA 0.03 -0.02 0.13 -0.75 4.39 3.77 3kk9A1 THR 7 HB 0.03 -0.07 0.06 -0.04 4.32 4.29 3kk9A1 THR 7 HG23 0.04 0.04 0.12 -0.04 1.22 1.37 3kk9A1 LYS 8 H 0.02 0.11 0.07 -0.55 8.42 8.06 3kk9A1 LYS 8 HA 0.02 -0.04 0.37 -0.75 4.32 3.93 3kk9A1 LYS 8 HB2 0.00 0.22 -0.23 -0.04 1.87 1.82 3kk9A1 LYS 8 HB3 0.01 -0.08 0.18 -0.04 1.79 1.85 3kk9A1 LYS 8 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 3kk9A1 LYS 8 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 3kk9A1 LYS 8 HD2 0.01 0.06 -0.03 -0.04 1.69 1.68 3kk9A1 LYS 8 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3kk9A1 LYS 8 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 3kk9A1 LYS 8 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3kk9A1 PHE 9 H 0.01 0.08 -0.20 -0.55 8.34 7.68 3kk9A1 PHE 9 HA 0.07 0.11 0.38 -0.75 4.62 4.42 3kk9A1 PHE 9 HB2 -0.48 0.01 -0.01 -0.04 3.15 2.63 3kk9A1 PHE 9 HB3 -0.76 -0.06 0.01 -0.04 3.06 2.21 3kk9A1 PHE 9 HD2 -0.20 -0.03 -0.27 -0.04 7.28 6.74 3kk9A1 PHE 9 HE2 -0.22 0.03 -0.21 -0.04 7.38 6.93 3kk9A1 PHE 9 HZ 0.01 0.05 -0.23 -0.04 7.32 7.11 3kk9A1 SER 10 H 0.16 -0.00 -0.41 -0.55 8.46 7.66 3kk9A1 SER 10 HA 0.12 0.20 0.37 -0.75 4.49 4.43 3kk9A1 SER 10 HB2 0.06 0.03 -0.05 -0.04 3.95 3.94 3kk9A1 SER 10 HB3 0.10 0.06 0.07 -0.04 3.93 4.11 3kk9A1 ASP 11 H -0.03 0.87 -0.30 -0.55 8.40 8.39 3kk9A1 ASP 11 HA -0.07 0.06 0.47 -0.75 4.63 4.34 3kk9A1 ASP 11 HB2 -0.06 0.18 0.11 -0.04 2.71 2.90 3kk9A1 ASP 11 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.59 3kk9A1 ASN 12 H -0.23 0.32 -0.09 -0.55 8.53 7.99 3kk9A1 ASN 12 HA -0.43 0.12 0.95 -0.75 4.76 4.65 3kk9A1 ASN 12 HB2 -0.46 0.04 0.03 -0.04 2.88 2.45 3kk9A1 ASN 12 HB3 -0.44 -0.12 0.14 -0.04 2.79 2.33 3kk9A1 ASN 12 HD21 -0.05 0.05 -0.06 -0.04 7.03 6.92 3kk9A1 ASN 12 HD22 -0.08 -0.02 -0.06 -0.04 7.74 7.53 3kk9A1 TYR 13 H -0.33 0.37 -0.08 -0.55 8.29 7.70 3kk9A1 TYR 13 HA -0.24 0.33 1.09 -0.75 4.56 4.99 3kk9A1 TYR 13 HB2 -1.98 0.01 -0.07 -0.04 3.06 0.98 3kk9A1 TYR 13 HB3 -0.62 -0.01 -0.24 -0.04 2.98 2.07 3kk9A1 TYR 13 HD2 -0.49 0.03 -0.24 -0.04 7.15 6.41 3kk9A1 TYR 13 HE2 -0.08 -0.02 -0.18 -0.04 6.85 6.53 3kk9A1 ASP 14 H -0.01 0.63 0.19 -0.55 8.40 8.65 3kk9A1 ASP 14 HA 0.03 0.10 0.81 -0.75 4.63 4.81 3kk9A1 ASP 14 HB2 0.01 -0.01 0.10 -0.04 2.71 2.78 3kk9A1 ASP 14 HB3 0.03 0.03 -0.05 -0.04 2.70 2.67 3kk9A1 VAL 15 H 0.11 0.15 0.14 -0.55 8.24 8.09 3kk9A1 VAL 15 HA 0.17 0.10 0.74 -0.75 4.13 4.38 3kk9A1 VAL 15 HB 0.11 -0.00 0.05 -0.04 2.12 2.24 3kk9A1 VAL 15 HG13 0.13 0.03 -0.06 -0.04 0.97 1.03 3kk9A1 VAL 15 HG23 0.32 -0.01 -0.03 -0.04 0.95 1.18 3kk9A1 LYS 16 H 0.09 0.95 0.36 -0.55 8.42 9.26 3kk9A1 LYS 16 HA 0.04 0.15 0.86 -0.75 4.32 4.63 3kk9A1 LYS 16 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 3kk9A1 LYS 16 HB3 0.04 -0.11 0.18 -0.04 1.79 1.85 3kk9A1 LYS 16 HG2 0.06 0.03 -0.29 -0.04 1.46 1.22 3kk9A1 LYS 16 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.31 3kk9A1 LYS 16 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 3kk9A1 LYS 16 HD3 0.04 0.18 -0.16 -0.04 1.68 1.70 3kk9A1 LYS 16 HE2 0.04 -0.02 -0.33 -0.04 2.99 2.64 3kk9A1 LYS 16 HE3 0.03 -0.00 -0.12 -0.04 2.99 2.85 3kk9A1 GLU 17 H 0.03 0.07 0.16 -0.55 8.60 8.31 3kk9A1 GLU 17 HA 0.02 0.15 0.41 -0.75 4.29 4.11 3kk9A1 GLU 17 HB2 0.02 -0.00 0.16 -0.04 2.09 2.22 3kk9A1 GLU 17 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 3kk9A1 GLU 17 HG2 0.02 0.00 -0.37 -0.04 2.34 1.95 3kk9A1 GLU 17 HG3 0.02 0.06 -0.03 -0.04 2.34 2.34 3kk9A1 GLU 18 H 0.01 0.13 0.20 -0.55 8.60 8.40 3kk9A1 GLU 18 HA 0.01 0.13 0.87 -0.75 4.29 4.54 3kk9A1 GLU 18 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 3kk9A1 GLU 18 HB3 0.00 -0.02 0.20 -0.04 1.99 2.12 3kk9A1 GLU 18 HG2 -0.00 -0.01 -0.28 -0.04 2.34 2.00 3kk9A1 GLU 18 HG3 -0.01 0.12 0.10 -0.04 2.34 2.51 3kk9A1 LEU 19 H 0.01 0.74 0.50 -0.55 8.37 9.07 3kk9A1 LEU 19 HA 0.01 0.15 0.77 -0.75 4.35 4.53 3kk9A1 LEU 19 HB2 0.02 0.01 -0.11 -0.04 1.64 1.52 3kk9A1 LEU 19 HB3 0.02 -0.00 0.08 -0.04 1.64 1.69 3kk9A1 LEU 19 HG 0.04 -0.08 -0.15 -0.04 1.64 1.41 3kk9A1 LEU 19 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3kk9A1 LEU 19 HD23 0.02 0.01 -0.13 -0.04 0.89 0.76 3kk9A1 GLY 20 H -0.00 0.23 0.13 -0.55 8.43 8.24 3kk9A1 GLY 20 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 3kk9A1 GLY 20 HA3 -0.01 0.16 0.69 -0.51 4.01 4.34 3kk9A1 LYS 21 H -0.03 0.31 0.24 -0.55 8.42 8.39 3kk9A1 LYS 21 HA -0.04 0.01 0.87 -0.75 4.32 4.41 3kk9A1 LYS 21 HB2 -0.05 0.21 0.20 -0.04 1.87 2.19 3kk9A1 LYS 21 HB3 -0.03 -0.00 -0.05 -0.04 1.79 1.66 3kk9A1 LYS 21 HG2 -0.02 -0.11 -0.00 -0.04 1.46 1.28 3kk9A1 LYS 21 HG3 -0.03 0.02 -0.08 -0.04 1.46 1.33 3kk9A1 LYS 21 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 3kk9A1 LYS 21 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 3kk9A1 LYS 21 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3kk9A1 LYS 21 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 3kk9A1 GLY 22 H -0.09 0.76 0.25 -0.55 8.43 8.81 3kk9A1 GLY 22 HA2 -0.10 0.13 0.67 -0.51 4.01 4.20 3kk9A1 GLY 22 HA3 -0.14 0.01 0.36 -0.51 4.01 3.73 3kk9A1 ALA 23 H -0.30 0.12 0.15 -0.55 8.40 7.82 3kk9A1 ALA 23 HA -0.26 0.04 0.55 -0.75 4.34 3.91 3kk9A1 ALA 23 HB3 -0.59 0.02 0.12 -0.04 1.41 0.92 3kk9A1 PHE 24 H -0.06 0.12 0.22 -0.55 8.34 8.07 3kk9A1 PHE 24 HA 0.03 0.01 0.38 -0.75 4.62 4.28 3kk9A1 PHE 24 HB2 0.04 -0.08 0.26 -0.04 3.15 3.32 3kk9A1 PHE 24 HB3 0.03 0.04 0.12 -0.04 3.06 3.21 3kk9A1 PHE 24 HD2 0.02 -0.02 -0.08 -0.04 7.28 7.16 3kk9A1 PHE 24 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3kk9A1 PHE 24 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 3kk9A1 SER 25 H -0.09 0.39 -0.52 -0.55 8.46 7.70 3kk9A1 SER 25 HA 0.01 0.22 0.84 -0.75 4.49 4.80 3kk9A1 SER 25 HB2 -0.00 0.01 -0.09 -0.04 3.95 3.83 3kk9A1 SER 25 HB3 0.08 0.05 -0.26 -0.04 3.93 3.76 3kk9A1 VAL 26 H -0.08 0.62 0.34 -0.55 8.24 8.57 3kk9A1 VAL 26 HA -0.05 0.08 0.97 -0.75 4.13 4.38 3kk9A1 VAL 26 HB -0.06 -0.01 -0.00 -0.04 2.12 2.01 3kk9A1 VAL 26 HG13 -0.13 -0.01 0.02 -0.04 0.97 0.80 3kk9A1 VAL 26 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 3kk9A1 VAL 27 H -0.03 0.63 0.23 -0.55 8.24 8.52 3kk9A1 VAL 27 HA -0.01 0.26 1.00 -0.75 4.13 4.63 3kk9A1 VAL 27 HB 0.00 -0.04 -0.05 -0.04 2.12 1.99 3kk9A1 VAL 27 HG13 0.05 0.00 -0.30 -0.04 0.97 0.68 3kk9A1 VAL 27 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.69 3kk9A1 ARG 28 H 0.01 0.58 0.29 -0.55 8.46 8.79 3kk9A1 ARG 28 HA 0.02 -0.02 1.12 -0.75 4.34 4.72 3kk9A1 ARG 28 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.84 3kk9A1 ARG 28 HB3 0.04 0.24 -0.11 -0.04 1.80 1.92 3kk9A1 ARG 28 HG2 -0.01 -0.08 -0.12 -0.04 1.67 1.42 3kk9A1 ARG 28 HG3 -0.03 -0.10 -0.47 -0.04 1.67 1.03 3kk9A1 ARG 28 HD2 -0.04 -0.06 -0.09 -0.04 3.22 2.98 3kk9A1 ARG 28 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.02 3kk9A1 ARG 29 H 0.05 0.71 0.26 -0.55 8.46 8.92 3kk9A1 ARG 29 HA 0.09 0.16 0.81 -0.75 4.34 4.65 3kk9A1 ARG 29 HB2 0.05 0.01 0.10 -0.04 1.90 2.01 3kk9A1 ARG 29 HB3 0.05 -0.16 0.13 -0.04 1.80 1.77 3kk9A1 ARG 29 HG2 0.06 0.03 -0.07 -0.04 1.67 1.66 3kk9A1 ARG 29 HG3 0.06 0.03 0.03 -0.04 1.67 1.75 3kk9A1 ARG 29 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 3kk9A1 ARG 29 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 3kk9A1 CYS 30 H 0.15 0.70 0.45 -0.55 8.50 9.25 3kk9A1 CYS 30 HA 0.14 0.14 0.89 -0.75 4.58 4.99 3kk9A1 CYS 30 HB2 0.23 0.08 -0.15 -0.04 2.97 3.10 3kk9A1 CYS 30 HB3 0.23 -0.03 -0.32 -0.04 2.97 2.81 3kk9A1 VAL 31 H 0.14 0.81 0.34 -0.55 8.24 8.99 3kk9A1 VAL 31 HA 0.15 0.29 1.08 -0.75 4.13 4.90 3kk9A1 VAL 31 HB 0.04 -0.08 0.03 -0.04 2.12 2.08 3kk9A1 VAL 31 HG13 0.02 0.10 -0.08 -0.04 0.97 0.97 3kk9A1 VAL 31 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 3kk9A1 HIS 32 H 0.25 0.58 0.19 -0.55 8.41 8.87 3kk9A1 HIS 32 HA -0.21 0.43 0.95 -0.75 4.63 5.05 3kk9A1 HIS 32 HB2 0.19 0.07 0.08 -0.04 3.26 3.56 3kk9A1 HIS 32 HB3 0.04 -0.34 0.16 -0.04 3.20 3.01 3kk9A1 HIS 32 HD2 -0.06 -0.56 0.00 -0.04 6.97 6.30 3kk9A1 HIS 32 HE1 -0.26 0.05 0.05 -0.04 7.75 7.55 3kk9A1 LYS 33 H -0.93 0.44 0.22 -0.55 8.42 7.60 3kk9A1 LYS 33 HA -0.17 0.13 0.28 -0.75 4.32 3.81 3kk9A1 LYS 33 HB2 -0.40 -0.06 0.19 -0.04 1.87 1.56 3kk9A1 LYS 33 HB3 -0.19 0.02 -0.03 -0.04 1.79 1.55 3kk9A1 LYS 33 HG2 -0.19 -0.06 -0.29 -0.04 1.46 0.88 3kk9A1 LYS 33 HG3 -0.36 -0.14 -0.51 -0.04 1.46 0.42 3kk9A1 LYS 33 HD2 -0.17 0.37 0.02 -0.04 1.69 1.87 3kk9A1 LYS 33 HD3 -0.12 -0.08 -0.08 -0.04 1.68 1.36 3kk9A1 LYS 33 HE2 -0.09 -0.11 -0.31 -0.04 2.99 2.44 3kk9A1 LYS 33 HE3 -0.14 0.03 -0.46 -0.04 2.99 2.39 3kk9A1 THR 34 H -0.49 0.06 0.10 -0.55 8.28 7.39 3kk9A1 THR 34 HA -0.06 0.15 0.33 -0.75 4.39 4.05 3kk9A1 THR 34 HB 0.00 0.04 0.04 -0.04 4.32 4.36 3kk9A1 THR 34 HG23 -0.10 0.01 0.05 -0.04 1.22 1.14 3kk9A1 THR 35 H 0.38 -0.09 -0.15 -0.55 8.28 7.87 3kk9A1 THR 35 HA 0.04 0.20 0.68 -0.75 4.39 4.56 3kk9A1 THR 35 HB 0.02 0.07 0.02 -0.04 4.32 4.38 3kk9A1 THR 35 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 3kk9A1 GLY 36 H 0.15 -0.08 -0.15 -0.55 8.43 7.80 3kk9A1 GLY 36 HA2 0.02 0.32 0.33 -0.51 4.01 4.17 3kk9A1 GLY 36 HA3 0.01 0.16 0.72 -0.51 4.01 4.39 3kk9A1 LEU 37 H 0.08 -0.13 0.02 -0.55 8.37 7.80 3kk9A1 LEU 37 HA -0.13 0.13 0.44 -0.75 4.35 4.04 3kk9A1 LEU 37 HB2 0.06 -0.11 0.09 -0.04 1.64 1.64 3kk9A1 LEU 37 HB3 -0.50 0.08 -0.03 -0.04 1.64 1.15 3kk9A1 LEU 37 HG -0.08 0.04 -0.03 -0.04 1.64 1.53 3kk9A1 LEU 37 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 3kk9A1 LEU 37 HD23 -0.20 0.01 0.04 -0.04 0.89 0.70 3kk9A1 GLU 38 H -0.47 0.16 0.21 -0.55 8.60 7.96 3kk9A1 GLU 38 HA -0.13 0.26 1.01 -0.75 4.29 4.68 3kk9A1 GLU 38 HB2 -0.16 -0.03 0.15 -0.04 2.09 2.00 3kk9A1 GLU 38 HB3 -0.13 -0.02 -0.02 -0.04 1.99 1.77 3kk9A1 GLU 38 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 3kk9A1 GLU 38 HG3 -0.05 0.06 -0.06 -0.04 2.34 2.25 3kk9A1 PHE 39 H 0.10 0.71 0.41 -0.55 8.34 9.00 3kk9A1 PHE 39 HA 0.10 0.12 0.95 -0.75 4.62 5.03 3kk9A1 PHE 39 HB2 0.10 -0.04 -0.14 -0.04 3.15 3.03 3kk9A1 PHE 39 HB3 0.11 0.09 -0.13 -0.04 3.06 3.09 3kk9A1 PHE 39 HD2 0.19 0.08 -0.30 -0.04 7.28 7.21 3kk9A1 PHE 39 HE2 -0.38 -0.04 -0.15 -0.04 7.38 6.77 3kk9A1 PHE 39 HZ -0.24 -0.01 -0.10 -0.04 7.32 6.93 3kk9A1 ALA 40 H 0.29 0.54 -0.07 -0.55 8.40 8.61 3kk9A1 ALA 40 HA 0.14 0.09 0.84 -0.75 4.34 4.66 3kk9A1 ALA 40 HB3 0.15 0.01 0.10 -0.04 1.41 1.62 3kk9A1 ALA 41 H 0.12 0.73 0.24 -0.55 8.40 8.95 3kk9A1 ALA 41 HA 0.10 0.22 0.98 -0.75 4.34 4.89 3kk9A1 ALA 41 HB3 0.09 -0.00 -0.10 -0.04 1.41 1.36 3kk9A1 LYS 42 H 0.14 0.56 0.28 -0.55 8.42 8.85 3kk9A1 LYS 42 HA 0.01 0.10 0.72 -0.75 4.32 4.40 3kk9A1 LYS 42 HB2 0.21 0.00 0.05 -0.04 1.87 2.08 3kk9A1 LYS 42 HB3 0.20 0.02 0.23 -0.04 1.79 2.20 3kk9A1 LYS 42 HG2 0.05 0.00 -0.31 -0.04 1.46 1.16 3kk9A1 LYS 42 HG3 0.03 -0.01 -0.18 -0.04 1.46 1.26 3kk9A1 LYS 42 HD2 0.10 -0.01 -0.08 -0.04 1.69 1.66 3kk9A1 LYS 42 HD3 0.21 0.01 -0.07 -0.04 1.68 1.79 3kk9A1 LYS 42 HE2 0.08 0.02 -0.13 -0.04 2.99 2.91 3kk9A1 LYS 42 HE3 0.03 -0.02 -0.16 -0.04 2.99 2.80 3kk9A1 ILE 43 H -0.13 0.69 0.42 -0.55 8.25 8.68 3kk9A1 ILE 43 HA -0.45 0.15 0.85 -0.75 4.18 3.97 3kk9A1 ILE 43 HB -0.35 -0.02 0.16 -0.04 1.89 1.63 3kk9A1 ILE 43 HG12 -0.53 -0.07 -0.23 -0.04 1.49 0.61 3kk9A1 ILE 43 HG13 -0.22 0.22 0.05 -0.04 1.21 1.22 3kk9A1 ILE 43 HG23 -0.99 -0.02 -0.14 -0.04 0.93 -0.26 3kk9A1 ILE 43 HD13 -0.26 -0.01 -0.06 -0.04 0.88 0.50 3kk9A1 ILE 44 H -0.16 0.43 0.28 -0.55 8.25 8.25 3kk9A1 ILE 44 HA 0.08 0.32 1.21 -0.75 4.18 5.03 3kk9A1 ILE 44 HB 0.08 -0.08 0.02 -0.04 1.89 1.86 3kk9A1 ILE 44 HG12 0.06 0.01 -0.35 -0.04 1.49 1.18 3kk9A1 ILE 44 HG13 0.01 0.11 -0.27 -0.04 1.21 1.03 3kk9A1 ILE 44 HG23 0.23 0.04 -0.05 -0.04 0.93 1.11 3kk9A1 ILE 44 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.81 3kk9A1 ASN 45 H 0.24 0.63 0.28 -0.55 8.53 9.13 3kk9A1 ASN 45 HA 0.20 0.17 0.86 -0.75 4.76 5.24 3kk9A1 ASN 45 HB2 0.30 0.05 0.15 -0.04 2.88 3.33 3kk9A1 ASN 45 HB3 0.14 -0.00 0.25 -0.04 2.79 3.14 3kk9A1 ASN 45 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3kk9A1 ASN 45 HD22 0.18 0.02 0.03 -0.04 7.74 7.93 3kk9A1 THR 46 H -0.01 0.43 0.28 -0.55 8.28 8.43 3kk9A1 THR 46 HA -0.00 0.06 0.34 -0.75 4.39 4.03 3kk9A1 THR 46 HB -0.00 0.02 -0.17 -0.04 4.32 4.12 3kk9A1 THR 46 HG23 0.14 0.01 -0.14 -0.04 1.22 1.19 3kk9A1 LYS 47 H -0.13 0.24 -0.03 -0.55 8.42 7.94 3kk9A1 LYS 47 HA -0.04 0.10 0.43 -0.75 4.32 4.06 3kk9A1 LYS 47 HB2 -0.11 -0.03 0.07 -0.04 1.87 1.76 3kk9A1 LYS 47 HB3 -0.07 0.02 0.05 -0.04 1.79 1.76 3kk9A1 LYS 47 HG2 -0.18 -0.01 0.20 -0.04 1.46 1.43 3kk9A1 LYS 47 HG3 -0.15 -0.01 0.07 -0.04 1.46 1.33 3kk9A1 LYS 47 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 3kk9A1 LYS 47 HD3 -0.05 0.03 0.00 -0.04 1.68 1.62 3kk9A1 LYS 47 HE2 -0.07 0.06 -0.10 -0.04 2.99 2.83 3kk9A1 LYS 47 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 3kk9A1 LYS 48 H -0.05 0.13 -0.40 -0.55 8.42 7.55 3kk9A1 LYS 48 HA -0.04 0.19 0.65 -0.75 4.32 4.37 3kk9A1 LYS 48 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 3kk9A1 LYS 48 HB3 0.02 -0.03 0.19 -0.04 1.79 1.93 3kk9A1 LYS 48 HG2 0.00 0.06 -0.09 -0.04 1.46 1.39 3kk9A1 LYS 48 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.30 3kk9A1 LYS 48 HD2 0.09 -0.03 0.05 -0.04 1.69 1.76 3kk9A1 LYS 48 HD3 0.06 0.00 0.04 -0.04 1.68 1.75 3kk9A1 LYS 48 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3kk9A1 LYS 48 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 3kk9A1 LEU 49 H -0.07 0.32 -0.52 -0.55 8.37 7.56 3kk9A1 LEU 49 HA -0.44 0.05 0.73 -0.75 4.35 3.94 3kk9A1 LEU 49 HB2 0.02 0.21 0.09 -0.04 1.64 1.92 3kk9A1 LEU 49 HB3 -0.00 -0.04 -0.08 -0.04 1.64 1.48 3kk9A1 LEU 49 HG -0.19 0.22 -0.10 -0.04 1.64 1.53 3kk9A1 LEU 49 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.54 3kk9A1 LEU 49 HD23 -0.63 -0.02 -0.06 -0.04 0.89 0.13 3kk9A1 SER 50 H -0.20 0.08 0.19 -0.55 8.46 7.98 3kk9A1 SER 50 HA -0.04 0.27 0.85 -0.75 4.49 4.82 3kk9A1 SER 50 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.02 3kk9A1 SER 50 HB3 -0.04 0.14 0.09 -0.04 3.93 4.09 3kk9A1 ALA 51 H -0.01 0.22 0.16 -0.55 8.40 8.23 3kk9A1 ALA 51 HA 0.00 0.12 0.31 -0.75 4.34 4.02 3kk9A1 ALA 51 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3kk9A1 ARG 52 H 0.02 0.08 -0.13 -0.55 8.46 7.88 3kk9A1 ARG 52 HA 0.04 0.14 0.49 -0.75 4.34 4.26 3kk9A1 ARG 52 HB2 0.03 0.02 0.08 -0.04 1.90 1.99 3kk9A1 ARG 52 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 3kk9A1 ARG 52 HG2 0.04 0.02 -0.12 -0.04 1.67 1.57 3kk9A1 ARG 52 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 3kk9A1 ARG 52 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 3kk9A1 ARG 52 HD3 0.03 0.06 -0.00 -0.04 3.22 3.28 3kk9A1 ASP 53 H 0.02 0.01 -0.26 -0.55 8.40 7.62 3kk9A1 ASP 53 HA 0.05 0.09 0.51 -0.75 4.63 4.53 3kk9A1 ASP 53 HB2 -0.11 0.00 0.21 -0.04 2.71 2.77 3kk9A1 ASP 53 HB3 -0.13 0.06 0.03 -0.04 2.70 2.62 3kk9A1 PHE 54 H 0.13 0.61 -0.14 -0.55 8.34 8.39 3kk9A1 PHE 54 HA -0.05 0.02 0.35 -0.75 4.62 4.19 3kk9A1 PHE 54 HB2 -0.07 0.05 -0.04 -0.04 3.15 3.05 3kk9A1 PHE 54 HB3 -0.05 0.07 0.06 -0.04 3.06 3.10 3kk9A1 PHE 54 HD2 -0.07 0.03 -0.22 -0.04 7.28 6.98 3kk9A1 PHE 54 HE2 -0.08 0.01 -0.07 -0.04 7.38 7.20 3kk9A1 PHE 54 HZ -0.12 0.00 -0.07 -0.04 7.32 7.10 3kk9A1 GLN 55 H 0.16 0.60 -0.03 -0.55 8.47 8.66 3kk9A1 GLN 55 HA 0.13 0.01 0.39 -0.75 4.36 4.14 3kk9A1 GLN 55 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 3kk9A1 GLN 55 HB3 0.06 0.03 0.20 -0.04 2.02 2.27 3kk9A1 GLN 55 HG2 0.04 0.05 -0.50 -0.04 2.40 1.95 3kk9A1 GLN 55 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.32 3kk9A1 GLN 55 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 3kk9A1 GLN 55 HE22 0.01 0.04 -0.06 -0.04 7.69 7.65 3kk9A1 LYS 56 H 0.05 0.49 -0.21 -0.55 8.42 8.19 3kk9A1 LYS 56 HA 0.03 0.10 0.49 -0.75 4.32 4.19 3kk9A1 LYS 56 HB2 0.04 0.14 0.24 -0.04 1.87 2.25 3kk9A1 LYS 56 HB3 0.04 -0.08 -0.01 -0.04 1.79 1.70 3kk9A1 LYS 56 HG2 0.04 0.19 0.13 -0.04 1.46 1.78 3kk9A1 LYS 56 HG3 0.04 0.02 0.09 -0.04 1.46 1.58 3kk9A1 LYS 56 HD2 0.06 -0.06 -0.00 -0.04 1.69 1.65 3kk9A1 LYS 56 HD3 0.07 -0.06 0.03 -0.04 1.68 1.68 3kk9A1 LYS 56 HE2 0.04 0.09 -0.05 -0.04 2.99 3.03 3kk9A1 LYS 56 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3kk9A1 LEU 57 H -0.02 0.57 -0.11 -0.55 8.37 8.25 3kk9A1 LEU 57 HA -0.01 -0.08 0.31 -0.75 4.35 3.81 3kk9A1 LEU 57 HB2 -0.17 0.05 0.14 -0.04 1.64 1.62 3kk9A1 LEU 57 HB3 -0.40 0.16 0.18 -0.04 1.64 1.54 3kk9A1 LEU 57 HG -0.20 -0.00 -0.16 -0.04 1.64 1.24 3kk9A1 LEU 57 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3kk9A1 LEU 57 HD23 -0.44 -0.01 -0.08 -0.04 0.89 0.31 3kk9A1 GLU 58 H -0.03 0.64 -0.13 -0.55 8.60 8.53 3kk9A1 GLU 58 HA -0.03 -0.04 0.37 -0.75 4.29 3.84 3kk9A1 GLU 58 HB2 0.09 0.11 0.08 -0.04 2.09 2.33 3kk9A1 GLU 58 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 3kk9A1 GLU 58 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.30 3kk9A1 GLU 58 HG3 0.21 0.03 -0.05 -0.04 2.34 2.50 3kk9A1 ARG 59 H 0.02 0.48 -0.40 -0.55 8.46 8.00 3kk9A1 ARG 59 HA 0.01 0.01 0.53 -0.75 4.34 4.13 3kk9A1 ARG 59 HB2 0.02 0.02 0.12 -0.04 1.90 2.01 3kk9A1 ARG 59 HB3 0.02 0.00 0.25 -0.04 1.80 2.03 3kk9A1 ARG 59 HG2 0.01 0.07 -0.19 -0.04 1.67 1.51 3kk9A1 ARG 59 HG3 -0.00 -0.10 0.00 -0.04 1.67 1.53 3kk9A1 ARG 59 HD2 0.00 -0.10 -0.02 -0.04 3.22 3.06 3kk9A1 ARG 59 HD3 -0.00 0.15 -0.07 -0.04 3.22 3.25 3kk9A1 GLU 60 H 0.03 0.48 0.06 -0.55 8.60 8.62 3kk9A1 GLU 60 HA 0.05 0.05 0.23 -0.75 4.29 3.86 3kk9A1 GLU 60 HB2 0.08 -0.04 -0.13 -0.04 2.09 1.96 3kk9A1 GLU 60 HB3 0.07 0.05 0.04 -0.04 1.99 2.11 3kk9A1 GLU 60 HG2 0.14 0.09 -0.26 -0.04 2.34 2.27 3kk9A1 GLU 60 HG3 0.14 -0.05 -0.06 -0.04 2.34 2.32 3kk9A1 ALA 61 H 0.02 0.53 -0.19 -0.55 8.40 8.21 3kk9A1 ALA 61 HA -0.01 -0.06 0.26 -0.75 4.34 3.78 3kk9A1 ALA 61 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 3kk9A1 ARG 62 H -0.01 0.44 -0.18 -0.55 8.46 8.16 3kk9A1 ARG 62 HA -0.02 -0.04 0.28 -0.75 4.34 3.80 3kk9A1 ARG 62 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 3kk9A1 ARG 62 HB3 -0.01 0.15 0.19 -0.04 1.80 2.09 3kk9A1 ARG 62 HG2 -0.02 0.02 -0.23 -0.04 1.67 1.39 3kk9A1 ARG 62 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 3kk9A1 ARG 62 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3kk9A1 ARG 62 HD3 -0.00 -0.07 0.00 -0.04 3.22 3.11 3kk9A1 ILE 63 H -0.04 0.56 -0.18 -0.55 8.25 8.05 3kk9A1 ILE 63 HA -0.05 0.02 0.42 -0.75 4.18 3.81 3kk9A1 ILE 63 HB -0.07 0.03 0.13 -0.04 1.89 1.94 3kk9A1 ILE 63 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 3kk9A1 ILE 63 HG13 -0.02 0.23 -0.00 -0.04 1.21 1.38 3kk9A1 ILE 63 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 3kk9A1 ILE 63 HD13 -0.00 -0.01 -0.24 -0.04 0.88 0.58 3kk9A1 CYS 64 H -0.16 0.57 0.08 -0.55 8.50 8.44 3kk9A1 CYS 64 HA -0.34 -0.04 0.35 -0.75 4.58 3.79 3kk9A1 CYS 64 HB2 -0.10 0.07 0.03 -0.04 2.97 2.94 3kk9A1 CYS 64 HB3 -0.17 -0.03 0.09 -0.04 2.97 2.81 3kk9A1 ARG 65 H -0.08 0.44 -0.47 -0.55 8.46 7.80 3kk9A1 ARG 65 HA -0.07 0.07 0.40 -0.75 4.34 3.98 3kk9A1 ARG 65 HB2 -0.05 -0.08 -0.00 -0.04 1.90 1.72 3kk9A1 ARG 65 HB3 -0.04 0.28 0.10 -0.04 1.80 2.10 3kk9A1 ARG 65 HG2 -0.02 -0.12 -0.06 -0.04 1.67 1.43 3kk9A1 ARG 65 HG3 -0.02 0.02 -0.28 -0.04 1.67 1.34 3kk9A1 ARG 65 HD2 -0.02 -0.09 -0.03 -0.04 3.22 3.04 3kk9A1 ARG 65 HD3 -0.03 0.10 0.10 -0.04 3.22 3.35 3kk9A1 LYS 66 H -0.05 0.50 -0.08 -0.55 8.42 8.23 3kk9A1 LYS 66 HA -0.01 -0.05 0.48 -0.75 4.32 3.98 3kk9A1 LYS 66 HB2 -0.05 0.10 0.17 -0.04 1.87 2.05 3kk9A1 LYS 66 HB3 -0.03 -0.11 0.07 -0.04 1.79 1.67 3kk9A1 LYS 66 HG2 -0.02 -0.12 0.06 -0.04 1.46 1.34 3kk9A1 LYS 66 HG3 -0.04 0.34 0.23 -0.04 1.46 1.95 3kk9A1 LYS 66 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.62 3kk9A1 LYS 66 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 3kk9A1 LYS 66 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3kk9A1 LYS 66 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 3kk9A1 LEU 67 H -0.04 0.29 -0.21 -0.55 8.37 7.85 3kk9A1 LEU 67 HA 0.17 -0.00 0.32 -0.75 4.35 4.09 3kk9A1 LEU 67 HB2 -0.01 0.01 0.05 -0.04 1.64 1.64 3kk9A1 LEU 67 HB3 0.32 -0.08 -0.08 -0.04 1.64 1.75 3kk9A1 LEU 67 HG -0.07 0.17 -0.03 -0.04 1.64 1.67 3kk9A1 LEU 67 HD13 -0.12 -0.04 -0.15 -0.04 0.93 0.58 3kk9A1 LEU 67 HD23 -0.15 -0.00 -0.09 -0.04 0.89 0.61 3kk9A1 GLN 68 H 0.38 0.19 0.18 -0.55 8.47 8.68 3kk9A1 GLN 68 HA 0.05 0.16 0.85 -0.75 4.36 4.67 3kk9A1 GLN 68 HB2 0.10 -0.01 0.15 -0.04 2.15 2.35 3kk9A1 GLN 68 HB3 0.04 -0.08 -0.01 -0.04 2.02 1.93 3kk9A1 GLN 68 HG2 0.03 0.08 -0.00 -0.04 2.40 2.46 3kk9A1 GLN 68 HG3 0.05 0.16 -0.20 -0.04 2.39 2.36 3kk9A1 GLN 68 HE21 0.04 -0.07 -0.00 -0.04 6.97 6.90 3kk9A1 GLN 68 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 3kk9A1 HIS 69 H 0.03 0.37 0.13 -0.55 8.41 8.39 3kk9A1 HIS 69 HA -0.23 0.15 0.55 -0.75 4.63 4.35 3kk9A1 HIS 69 HB2 -0.81 0.17 -0.34 -0.04 3.26 2.24 3kk9A1 HIS 69 HB3 -0.13 -0.06 -0.17 -0.04 3.20 2.80 3kk9A1 HIS 69 HD2 -0.52 0.11 0.10 -0.04 6.97 6.62 3kk9A1 HIS 69 HE1 -0.04 0.02 -0.07 -0.04 7.75 7.62 3kk9A1 PRO 70 HA -0.11 0.09 0.50 -0.51 4.44 4.42 3kk9A1 PRO 70 HB2 -0.29 0.03 0.01 -0.04 2.28 2.00 3kk9A1 PRO 70 HB3 -0.15 0.03 0.09 -0.04 2.02 1.95 3kk9A1 PRO 70 HG2 -0.38 0.07 0.08 -0.04 2.03 1.76 3kk9A1 PRO 70 HG3 -0.23 0.05 0.07 -0.04 2.03 1.89 3kk9A1 PRO 70 HD2 -2.11 0.12 0.21 -0.04 3.68 1.86 3kk9A1 PRO 70 HD3 -0.46 0.18 0.16 -0.04 3.65 3.49 3kk9A1 ASN 71 H 0.00 0.11 -0.25 -0.55 8.53 7.86 3kk9A1 ASN 71 HA 0.07 0.23 0.71 -0.75 4.76 5.02 3kk9A1 ASN 71 HB2 0.37 -0.06 0.12 -0.04 2.88 3.27 3kk9A1 ASN 71 HB3 0.12 0.08 0.27 -0.04 2.79 3.22 3kk9A1 ASN 71 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.95 3kk9A1 ASN 71 HD22 0.03 0.41 0.13 -0.04 7.74 8.27 3kk9A1 ILE 72 H 0.11 0.45 -0.62 -0.55 8.25 7.64 3kk9A1 ILE 72 HA 0.21 0.07 0.85 -0.75 4.18 4.55 3kk9A1 ILE 72 HB 0.16 -0.03 -0.04 -0.04 1.89 1.94 3kk9A1 ILE 72 HG12 0.27 0.07 -0.09 -0.04 1.49 1.69 3kk9A1 ILE 72 HG13 0.23 -0.21 -0.55 -0.04 1.21 0.63 3kk9A1 ILE 72 HG23 0.16 0.04 -0.22 -0.04 0.93 0.87 3kk9A1 ILE 72 HD13 0.32 0.04 -0.12 -0.04 0.88 1.09 3kk9A1 VAL 73 H 0.14 0.22 -0.06 -0.55 8.24 7.99 3kk9A1 VAL 73 HA 0.11 -0.05 0.36 -0.75 4.13 3.79 3kk9A1 VAL 73 HB 0.09 0.03 0.11 -0.04 2.12 2.31 3kk9A1 VAL 73 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 3kk9A1 VAL 73 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 3kk9A1 ARG 74 H 0.08 0.00 0.30 -0.55 8.46 8.29 3kk9A1 ARG 74 HA -0.06 0.23 0.47 -0.75 4.34 4.23 3kk9A1 ARG 74 HB2 -0.11 -0.16 0.23 -0.04 1.90 1.82 3kk9A1 ARG 74 HB3 -0.71 0.03 -0.09 -0.04 1.80 0.99 3kk9A1 ARG 74 HG2 -0.00 0.15 0.17 -0.04 1.67 1.94 3kk9A1 ARG 74 HG3 0.03 -0.10 0.09 -0.04 1.67 1.66 3kk9A1 ARG 74 HD2 0.01 -0.14 0.16 -0.04 3.22 3.21 3kk9A1 ARG 74 HD3 -0.02 -0.09 0.01 -0.04 3.22 3.09 3kk9A1 LEU 75 H -0.10 0.32 0.14 -0.55 8.37 8.19 3kk9A1 LEU 75 HA -0.43 0.11 0.84 -0.75 4.35 4.12 3kk9A1 LEU 75 HB2 -0.12 -0.06 0.02 -0.04 1.64 1.44 3kk9A1 LEU 75 HB3 -0.15 0.08 -0.06 -0.04 1.64 1.47 3kk9A1 LEU 75 HG -0.26 -0.01 -0.32 -0.04 1.64 1.02 3kk9A1 LEU 75 HD13 -0.93 0.04 -0.08 -0.04 0.93 -0.08 3kk9A1 LEU 75 HD23 -0.13 0.00 -0.08 -0.04 0.89 0.65 3kk9A1 HIS 76 H -0.21 0.82 0.32 -0.55 8.41 8.80 3kk9A1 HIS 76 HA -0.07 0.18 0.52 -0.75 4.63 4.51 3kk9A1 HIS 76 HB2 -0.34 -0.05 -0.03 -0.04 3.26 2.80 3kk9A1 HIS 76 HB3 -0.18 -0.06 -0.04 -0.04 3.20 2.87 3kk9A1 HIS 76 HD2 0.22 -0.04 -0.32 -0.04 6.97 6.79 3kk9A1 HIS 76 HE1 0.11 -0.01 -0.02 -0.04 7.75 7.79 3kk9A1 ASP 77 H -0.18 0.23 0.18 -0.55 8.40 8.09 3kk9A1 ASP 77 HA -0.05 0.23 0.63 -0.75 4.63 4.69 3kk9A1 ASP 77 HB2 -0.04 0.05 -0.39 -0.04 2.71 2.29 3kk9A1 ASP 77 HB3 -0.04 -0.12 -0.14 -0.04 2.70 2.37 3kk9A1 SER 78 H -0.02 0.23 0.01 -0.55 8.46 8.12 3kk9A1 SER 78 HA -0.16 0.29 0.86 -0.75 4.49 4.72 3kk9A1 SER 78 HB2 -0.02 0.07 -0.23 -0.04 3.95 3.73 3kk9A1 SER 78 HB3 0.05 -0.01 0.08 -0.04 3.93 4.00 3kk9A1 ILE 79 H -0.18 0.36 0.18 -0.55 8.25 8.06 3kk9A1 ILE 79 HA 0.02 0.25 0.96 -0.75 4.18 4.66 3kk9A1 ILE 79 HB -0.08 -0.07 0.03 -0.04 1.89 1.73 3kk9A1 ILE 79 HG12 0.05 0.13 -0.20 -0.04 1.49 1.43 3kk9A1 ILE 79 HG13 0.07 -0.05 -0.19 -0.04 1.21 1.00 3kk9A1 ILE 79 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.71 3kk9A1 ILE 79 HD13 0.21 0.01 -0.13 -0.04 0.88 0.93 3kk9A1 GLN 80 H 0.11 0.25 0.15 -0.55 8.47 8.43 3kk9A1 GLN 80 HA 0.34 0.20 1.04 -0.75 4.36 5.19 3kk9A1 GLN 80 HB2 0.41 0.06 -0.05 -0.04 2.15 2.52 3kk9A1 GLN 80 HB3 0.17 0.02 0.16 -0.04 2.02 2.33 3kk9A1 GLN 80 HG2 0.13 0.04 -0.08 -0.04 2.40 2.44 3kk9A1 GLN 80 HG3 0.13 -0.09 -0.24 -0.04 2.39 2.14 3kk9A1 GLN 80 HE21 0.12 -0.13 -0.81 -0.04 6.97 6.11 3kk9A1 GLN 80 HE22 0.11 -0.14 -0.69 -0.04 7.69 6.93 3kk9A1 GLU 81 H 0.30 0.77 0.20 -0.55 8.60 9.31 3kk9A1 GLU 81 HA 0.10 0.17 1.01 -0.75 4.29 4.81 3kk9A1 GLU 81 HB2 0.38 0.09 0.23 -0.04 2.09 2.75 3kk9A1 GLU 81 HB3 0.17 0.01 0.14 -0.04 1.99 2.26 3kk9A1 GLU 81 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3kk9A1 GLU 81 HG3 -0.19 -0.02 -0.12 -0.04 2.34 1.97 3kk9A1 GLU 82 H 0.08 0.27 0.01 -0.55 8.60 8.41 3kk9A1 GLU 82 HA 0.03 0.08 0.39 -0.75 4.29 4.04 3kk9A1 GLU 82 HB2 0.04 0.02 0.00 -0.04 2.09 2.11 3kk9A1 GLU 82 HB3 0.06 0.03 -0.08 -0.04 1.99 1.95 3kk9A1 GLU 82 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 3kk9A1 GLU 82 HG3 -0.03 0.04 -0.16 -0.04 2.34 2.15 3kk9A1 SER 83 H -0.02 0.35 0.53 -0.55 8.46 8.77 3kk9A1 SER 83 HA -0.12 0.20 0.86 -0.75 4.49 4.67 3kk9A1 SER 83 HB2 -0.51 -0.07 0.17 -0.04 3.95 3.49 3kk9A1 SER 83 HB3 -0.18 0.04 0.03 -0.04 3.93 3.78 3kk9A1 PHE 84 H 0.12 0.55 0.10 -0.55 8.34 8.57 3kk9A1 PHE 84 HA -0.01 0.21 1.21 -0.75 4.62 5.27 3kk9A1 PHE 84 HB2 0.06 -0.04 0.12 -0.04 3.15 3.25 3kk9A1 PHE 84 HB3 -0.38 0.03 -0.03 -0.04 3.06 2.64 3kk9A1 PHE 84 HD2 -0.02 0.11 -0.19 -0.04 7.28 7.15 3kk9A1 PHE 84 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 3kk9A1 PHE 84 HZ -0.00 0.01 -0.05 -0.04 7.32 7.24 3kk9A1 HIS 85 H 0.16 0.49 0.28 -0.55 8.41 8.79 3kk9A1 HIS 85 HA 0.19 0.19 1.26 -0.75 4.63 5.51 3kk9A1 HIS 85 HB2 0.00 -0.07 -0.04 -0.04 3.26 3.12 3kk9A1 HIS 85 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.15 3kk9A1 HIS 85 HD2 -0.07 -0.05 -0.22 -0.04 6.97 6.58 3kk9A1 HIS 85 HE1 0.03 0.00 -0.42 -0.04 7.75 7.31 3kk9A1 TYR 86 H -0.01 0.72 0.35 -0.55 8.29 8.79 3kk9A1 TYR 86 HA -0.26 0.27 0.77 -0.75 4.56 4.58 3kk9A1 TYR 86 HB2 -0.25 -0.14 0.08 -0.04 3.06 2.71 3kk9A1 TYR 86 HB3 -0.43 0.03 -0.11 -0.04 2.98 2.43 3kk9A1 TYR 86 HD2 -1.07 0.09 -0.11 -0.04 7.15 6.02 3kk9A1 TYR 86 HE2 -0.41 0.06 -0.06 -0.04 6.85 6.40 3kk9A1 LEU 87 H -0.11 0.50 0.21 -0.55 8.37 8.42 3kk9A1 LEU 87 HA -0.23 0.25 0.97 -0.75 4.35 4.59 3kk9A1 LEU 87 HB2 -0.00 -0.05 0.20 -0.04 1.64 1.75 3kk9A1 LEU 87 HB3 -0.40 0.04 0.03 -0.04 1.64 1.27 3kk9A1 LEU 87 HG 0.01 0.01 -0.33 -0.04 1.64 1.28 3kk9A1 LEU 87 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.91 3kk9A1 LEU 87 HD23 -0.02 0.08 0.03 -0.04 0.89 0.93 3kk9A1 VAL 88 H -0.26 0.50 0.08 -0.55 8.24 8.02 3kk9A1 VAL 88 HA -0.13 0.08 0.48 -0.75 4.13 3.80 3kk9A1 VAL 88 HB -0.22 -0.15 0.14 -0.04 2.12 1.85 3kk9A1 VAL 88 HG13 -0.57 0.02 -0.26 -0.04 0.97 0.12 3kk9A1 VAL 88 HG23 -0.28 0.00 -0.21 -0.04 0.95 0.42 3kk9A1 PHE 89 H 0.19 0.59 0.37 -0.55 8.34 8.93 3kk9A1 PHE 89 HA 0.09 0.31 1.10 -0.75 4.62 5.37 3kk9A1 PHE 89 HB2 0.08 0.18 0.20 -0.04 3.15 3.58 3kk9A1 PHE 89 HB3 0.09 0.05 0.02 -0.04 3.06 3.19 3kk9A1 PHE 89 HD2 0.01 0.05 -0.16 -0.04 7.28 7.14 3kk9A1 PHE 89 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 3kk9A1 PHE 89 HZ 0.01 -0.05 -0.09 -0.04 7.32 7.15 3kk9A1 ASP 90 H 0.36 0.44 0.22 -0.55 8.40 8.87 3kk9A1 ASP 90 HA 0.43 0.04 0.57 -0.75 4.63 4.91 3kk9A1 ASP 90 HB2 0.20 -0.08 0.09 -0.04 2.71 2.87 3kk9A1 ASP 90 HB3 0.17 0.09 -0.08 -0.04 2.70 2.83 3kk9A1 LEU 91 H 0.11 0.22 0.25 -0.55 8.37 8.40 3kk9A1 LEU 91 HA 0.12 0.07 0.84 -0.75 4.35 4.62 3kk9A1 LEU 91 HB2 0.04 -0.08 -0.22 -0.04 1.64 1.34 3kk9A1 LEU 91 HB3 -0.01 0.02 0.04 -0.04 1.64 1.66 3kk9A1 LEU 91 HG 0.03 0.08 -0.37 -0.04 1.64 1.34 3kk9A1 LEU 91 HD13 0.07 0.00 -0.13 -0.04 0.93 0.83 3kk9A1 LEU 91 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.71 3kk9A1 VAL 92 H 0.06 0.19 0.14 -0.55 8.24 8.08 3kk9A1 VAL 92 HA 0.04 0.37 0.95 -0.75 4.13 4.73 3kk9A1 VAL 92 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 3kk9A1 VAL 92 HG13 0.03 -0.01 -0.35 -0.04 0.97 0.59 3kk9A1 VAL 92 HG23 0.05 -0.00 -0.29 -0.04 0.95 0.67 3kk9A1 THR 93 H 0.02 0.53 0.15 -0.55 8.28 8.44 3kk9A1 THR 93 HA 0.02 0.16 0.82 -0.75 4.39 4.64 3kk9A1 THR 93 HB 0.01 -0.04 0.16 -0.04 4.32 4.41 3kk9A1 THR 93 HG23 0.02 -0.00 -0.23 -0.04 1.22 0.96 3kk9A1 GLY 94 H 0.02 0.33 -0.01 -0.55 8.43 8.23 3kk9A1 GLY 94 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 3kk9A1 GLY 94 HA3 0.03 0.26 0.09 -0.51 4.01 3.87 3kk9A1 GLY 95 H 0.02 -0.04 -0.22 -0.55 8.43 7.65 3kk9A1 GLY 95 HA2 0.03 0.01 0.22 -0.51 4.01 3.75 3kk9A1 GLY 95 HA3 0.04 0.15 0.48 -0.51 4.01 4.16 3kk9A1 GLU 96 H 0.06 0.06 0.14 -0.55 8.60 8.31 3kk9A1 GLU 96 HA 0.04 0.27 0.60 -0.75 4.29 4.44 3kk9A1 GLU 96 HB2 0.13 -0.17 0.19 -0.04 2.09 2.20 3kk9A1 GLU 96 HB3 0.11 0.08 0.30 -0.04 1.99 2.43 3kk9A1 GLU 96 HG2 0.00 0.20 -0.07 -0.04 2.34 2.44 3kk9A1 GLU 96 HG3 0.02 -0.09 -0.00 -0.04 2.34 2.23 3kk9A1 LEU 97 H 0.05 0.84 0.37 -0.55 8.37 9.09 3kk9A1 LEU 97 HA 0.07 0.12 0.55 -0.75 4.35 4.34 3kk9A1 LEU 97 HB2 0.03 0.03 -0.02 -0.04 1.64 1.64 3kk9A1 LEU 97 HB3 0.03 0.03 0.15 -0.04 1.64 1.82 3kk9A1 LEU 97 HG -0.00 -0.03 -0.18 -0.04 1.64 1.39 3kk9A1 LEU 97 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 3kk9A1 LEU 97 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 3kk9A1 PHE 98 H 0.20 0.27 -0.12 -0.55 8.34 8.14 3kk9A1 PHE 98 HA 0.03 0.11 0.41 -0.75 4.62 4.41 3kk9A1 PHE 98 HB2 0.01 -0.06 -0.32 -0.04 3.15 2.74 3kk9A1 PHE 98 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 3kk9A1 PHE 98 HD2 0.05 -0.03 -0.09 -0.04 7.28 7.16 3kk9A1 PHE 98 HE2 0.06 0.03 -0.05 -0.04 7.38 7.38 3kk9A1 PHE 98 HZ 0.05 0.03 -0.04 -0.04 7.32 7.33 3kk9A1 GLU 99 H 0.24 0.09 -0.12 -0.55 8.60 8.27 3kk9A1 GLU 99 HA -0.06 0.05 0.32 -0.75 4.29 3.85 3kk9A1 GLU 99 HB2 0.10 0.02 0.08 -0.04 2.09 2.25 3kk9A1 GLU 99 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 3kk9A1 GLU 99 HG2 0.29 -0.07 0.05 -0.04 2.34 2.56 3kk9A1 GLU 99 HG3 0.11 0.02 0.04 -0.04 2.34 2.48 3kk9A1 ASP 100 H 0.04 0.10 -0.89 -0.55 8.40 7.11 3kk9A1 ASP 100 HA 0.02 0.11 0.67 -0.75 4.63 4.67 3kk9A1 ASP 100 HB2 0.06 0.10 0.01 -0.04 2.71 2.84 3kk9A1 ASP 100 HB3 0.09 0.06 0.06 -0.04 2.70 2.87 3kk9A1 ILE 101 H 0.00 0.54 0.00 -0.55 8.25 8.25 3kk9A1 ILE 101 HA 0.17 0.02 0.27 -0.75 4.18 3.89 3kk9A1 ILE 101 HB -0.12 0.01 0.19 -0.04 1.89 1.94 3kk9A1 ILE 101 HG12 -0.17 -0.03 -0.03 -0.04 1.49 1.22 3kk9A1 ILE 101 HG13 -0.03 0.26 0.11 -0.04 1.21 1.51 3kk9A1 ILE 101 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.68 3kk9A1 ILE 101 HD13 -0.05 -0.04 -0.09 -0.04 0.88 0.66 3kk9A1 VAL 102 H -0.23 0.51 -0.09 -0.55 8.24 7.88 3kk9A1 VAL 102 HA -0.11 0.11 0.31 -0.75 4.13 3.68 3kk9A1 VAL 102 HB -0.14 -0.02 0.01 -0.04 2.12 1.92 3kk9A1 VAL 102 HG13 -0.67 0.07 -0.01 -0.04 0.97 0.32 3kk9A1 VAL 102 HG23 -0.12 -0.03 -0.08 -0.04 0.95 0.69 3kk9A1 ALA 103 H -0.05 0.20 -0.57 -0.55 8.40 7.43 3kk9A1 ALA 103 HA -0.03 -0.01 0.37 -0.75 4.34 3.91 3kk9A1 ALA 103 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 3kk9A1 ARG 104 H -0.02 0.53 -0.09 -0.55 8.46 8.33 3kk9A1 ARG 104 HA -0.09 0.05 0.69 -0.75 4.34 4.24 3kk9A1 ARG 104 HB2 -0.06 0.07 -0.00 -0.04 1.90 1.87 3kk9A1 ARG 104 HB3 -0.19 -0.03 0.18 -0.04 1.80 1.72 3kk9A1 ARG 104 HG2 -0.12 -0.07 0.01 -0.04 1.67 1.45 3kk9A1 ARG 104 HG3 -0.06 -0.02 -0.01 -0.04 1.67 1.53 3kk9A1 ARG 104 HD2 -0.13 -0.07 -0.01 -0.04 3.22 2.96 3kk9A1 ARG 104 HD3 -0.08 0.06 -0.08 -0.04 3.22 3.08 3kk9A1 GLU 105 H -0.01 0.18 -0.66 -0.55 8.60 7.57 3kk9A1 GLU 105 HA 0.05 -0.04 0.36 -0.75 4.29 3.91 3kk9A1 GLU 105 HB2 0.05 0.14 0.12 -0.04 2.09 2.37 3kk9A1 GLU 105 HB3 0.20 -0.06 0.02 -0.04 1.99 2.11 3kk9A1 GLU 105 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 3kk9A1 GLU 105 HG3 -0.00 0.08 -0.34 -0.04 2.34 2.04 3kk9A1 PHE 106 H -0.17 0.80 0.11 -0.55 8.34 8.52 3kk9A1 PHE 106 HA 0.11 0.04 0.35 -0.75 4.62 4.36 3kk9A1 PHE 106 HB2 -0.04 0.09 -0.14 -0.04 3.15 3.01 3kk9A1 PHE 106 HB3 -0.02 0.10 -0.58 -0.04 3.06 2.52 3kk9A1 PHE 106 HD2 -0.04 0.13 -0.17 -0.04 7.28 7.16 3kk9A1 PHE 106 HE2 -0.06 -0.08 -0.05 -0.04 7.38 7.14 3kk9A1 PHE 106 HZ -0.06 -0.11 -0.03 -0.04 7.32 7.08 3kk9A1 TYR 107 H 0.41 0.67 0.25 -0.55 8.29 9.07 3kk9A1 TYR 107 HA -0.12 0.09 0.75 -0.75 4.56 4.52 3kk9A1 TYR 107 HB2 0.05 0.18 0.02 -0.04 3.06 3.28 3kk9A1 TYR 107 HB3 0.02 -0.10 -0.06 -0.04 2.98 2.79 3kk9A1 TYR 107 HD2 -0.00 -0.08 -0.52 -0.04 7.15 6.50 3kk9A1 TYR 107 HE2 -0.00 0.01 -0.16 -0.04 6.85 6.65 3kk9A1 SER 108 H -0.05 0.02 0.15 -0.55 8.46 8.03 3kk9A1 SER 108 HA 0.05 0.21 0.61 -0.75 4.49 4.62 3kk9A1 SER 108 HB2 -0.01 -0.10 0.25 -0.04 3.95 4.05 3kk9A1 SER 108 HB3 -0.06 0.14 0.18 -0.04 3.93 4.15 3kk9A1 GLU 109 H 0.06 0.14 0.19 -0.55 8.60 8.44 3kk9A1 GLU 109 HA 0.28 0.24 0.69 -0.75 4.29 4.74 3kk9A1 GLU 109 HB2 0.10 -0.03 0.17 -0.04 2.09 2.29 3kk9A1 GLU 109 HB3 0.34 0.04 0.01 -0.04 1.99 2.34 3kk9A1 GLU 109 HG2 0.25 0.09 0.03 -0.04 2.34 2.67 3kk9A1 GLU 109 HG3 0.11 0.06 0.07 -0.04 2.34 2.54 3kk9A1 ALA 110 H -0.04 0.06 0.07 -0.55 8.40 7.95 3kk9A1 ALA 110 HA -0.26 0.20 0.45 -0.75 4.34 3.97 3kk9A1 ALA 110 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 3kk9A1 ASP 111 H -0.02 0.02 -0.18 -0.55 8.40 7.67 3kk9A1 ASP 111 HA 0.04 0.07 0.37 -0.75 4.63 4.36 3kk9A1 ASP 111 HB2 0.04 -0.07 0.03 -0.04 2.71 2.66 3kk9A1 ASP 111 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 3kk9A1 ALA 112 H 0.14 0.15 -0.72 -0.55 8.40 7.42 3kk9A1 ALA 112 HA 0.15 0.03 0.39 -0.75 4.34 4.15 3kk9A1 ALA 112 HB3 0.28 0.06 0.03 -0.04 1.41 1.74 3kk9A1 SER 113 H -0.26 0.65 -0.02 -0.55 8.46 8.29 3kk9A1 SER 113 HA 0.02 -0.04 0.34 -0.75 4.49 4.06 3kk9A1 SER 113 HB2 -2.20 -0.03 0.11 -0.04 3.95 1.79 3kk9A1 SER 113 HB3 -0.65 0.02 0.20 -0.04 3.93 3.46 3kk9A1 HIS 114 H -0.00 0.50 -0.13 -0.55 8.41 8.23 3kk9A1 HIS 114 HA -0.05 0.07 0.41 -0.75 4.63 4.31 3kk9A1 HIS 114 HB2 -0.07 0.04 0.09 -0.04 3.26 3.29 3kk9A1 HIS 114 HB3 -0.01 0.00 0.13 -0.04 3.20 3.28 3kk9A1 HIS 114 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.86 3kk9A1 HIS 114 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3kk9A1 CYS 115 H 0.14 0.49 -0.10 -0.55 8.50 8.47 3kk9A1 CYS 115 HA -0.07 -0.04 0.34 -0.75 4.58 4.06 3kk9A1 CYS 115 HB2 0.18 0.05 0.14 -0.04 2.97 3.29 3kk9A1 CYS 115 HB3 0.05 0.12 0.19 -0.04 2.97 3.28 3kk9A1 ILE 116 H 0.05 0.85 -0.11 -0.55 8.25 8.49 3kk9A1 ILE 116 HA 0.02 -0.08 0.33 -0.75 4.18 3.70 3kk9A1 ILE 116 HB 0.14 0.16 0.05 -0.04 1.89 2.20 3kk9A1 ILE 116 HG12 0.11 0.01 -0.10 -0.04 1.49 1.46 3kk9A1 ILE 116 HG13 0.06 -0.09 -0.08 -0.04 1.21 1.07 3kk9A1 ILE 116 HG23 0.21 0.06 -0.07 -0.04 0.93 1.09 3kk9A1 ILE 116 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.78 3kk9A1 GLN 117 H 0.01 0.92 -0.04 -0.55 8.47 8.82 3kk9A1 GLN 117 HA 0.03 -0.07 0.34 -0.75 4.36 3.91 3kk9A1 GLN 117 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 3kk9A1 GLN 117 HB3 -0.06 0.18 0.23 -0.04 2.02 2.33 3kk9A1 GLN 117 HG2 -0.00 -0.09 -0.19 -0.04 2.40 2.07 3kk9A1 GLN 117 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 3kk9A1 GLN 117 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 3kk9A1 GLN 117 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 3kk9A1 GLN 118 H -0.11 0.59 -0.26 -0.55 8.47 8.15 3kk9A1 GLN 118 HA -0.03 -0.02 0.50 -0.75 4.36 4.06 3kk9A1 GLN 118 HB2 -0.08 0.28 0.26 -0.04 2.15 2.56 3kk9A1 GLN 118 HB3 -0.04 -0.08 0.10 -0.04 2.02 1.96 3kk9A1 GLN 118 HG2 -0.19 -0.06 0.05 -0.04 2.40 2.16 3kk9A1 GLN 118 HG3 -0.43 0.27 0.01 -0.04 2.39 2.19 3kk9A1 GLN 118 HE21 -0.02 0.12 -0.11 -0.04 6.97 6.91 3kk9A1 GLN 118 HE22 -0.93 -0.01 -0.19 -0.04 7.69 6.52 3kk9A1 ILE 119 H -0.02 0.51 0.05 -0.55 8.25 8.24 3kk9A1 ILE 119 HA 0.01 -0.02 0.40 -0.75 4.18 3.82 3kk9A1 ILE 119 HB -0.00 0.10 0.06 -0.04 1.89 2.00 3kk9A1 ILE 119 HG12 -0.01 -0.08 -0.00 -0.04 1.49 1.35 3kk9A1 ILE 119 HG13 -0.02 0.45 0.16 -0.04 1.21 1.76 3kk9A1 ILE 119 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.76 3kk9A1 ILE 119 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 3kk9A1 LEU 120 H 0.01 0.88 -0.15 -0.55 8.37 8.56 3kk9A1 LEU 120 HA -0.02 -0.08 0.41 -0.75 4.35 3.91 3kk9A1 LEU 120 HB2 0.02 0.21 0.11 -0.04 1.64 1.94 3kk9A1 LEU 120 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 3kk9A1 LEU 120 HG 0.04 0.04 -0.13 -0.04 1.64 1.54 3kk9A1 LEU 120 HD13 0.07 -0.00 -0.21 -0.04 0.93 0.74 3kk9A1 LEU 120 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 3kk9A1 GLU 121 H 0.02 0.51 -0.33 -0.55 8.60 8.26 3kk9A1 GLU 121 HA 0.01 0.01 0.44 -0.75 4.29 4.00 3kk9A1 GLU 121 HB2 0.11 0.12 0.25 -0.04 2.09 2.53 3kk9A1 GLU 121 HB3 0.12 -0.08 0.04 -0.04 1.99 2.02 3kk9A1 GLU 121 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 3kk9A1 GLU 121 HG3 0.03 0.57 0.18 -0.04 2.34 3.08 3kk9A1 SER 122 H 0.03 0.58 0.11 -0.55 8.46 8.63 3kk9A1 SER 122 HA -0.30 -0.01 0.40 -0.75 4.49 3.83 3kk9A1 SER 122 HB2 0.12 0.01 0.03 -0.04 3.95 4.08 3kk9A1 SER 122 HB3 0.11 0.04 0.18 -0.04 3.93 4.22 3kk9A1 ILE 123 H -0.02 0.52 -0.38 -0.55 8.25 7.82 3kk9A1 ILE 123 HA 0.01 0.00 0.43 -0.75 4.18 3.88 3kk9A1 ILE 123 HB -0.09 0.20 0.17 -0.04 1.89 2.12 3kk9A1 ILE 123 HG12 -0.03 0.09 0.00 -0.04 1.49 1.52 3kk9A1 ILE 123 HG13 -0.06 -0.04 -0.07 -0.04 1.21 1.01 3kk9A1 ILE 123 HG23 -0.48 -0.03 -0.18 -0.04 0.93 0.20 3kk9A1 ILE 123 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 3kk9A1 ALA 124 H -0.08 0.80 0.05 -0.55 8.40 8.63 3kk9A1 ALA 124 HA -0.09 -0.12 0.41 -0.75 4.34 3.78 3kk9A1 ALA 124 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3kk9A1 TYR 125 H 0.05 0.43 -0.65 -0.55 8.29 7.58 3kk9A1 TYR 125 HA -0.03 0.02 0.39 -0.75 4.56 4.18 3kk9A1 TYR 125 HB2 -0.31 0.02 0.07 -0.04 3.06 2.80 3kk9A1 TYR 125 HB3 -0.24 0.20 0.16 -0.04 2.98 3.06 3kk9A1 TYR 125 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 3kk9A1 TYR 125 HE2 0.04 -0.06 -0.07 -0.04 6.85 6.72 3kk9A1 CYS 126 H 0.12 0.50 0.09 -0.55 8.50 8.67 3kk9A1 CYS 126 HA -0.12 0.01 0.44 -0.75 4.58 4.16 3kk9A1 CYS 126 HB2 0.21 0.01 0.19 -0.04 2.97 3.35 3kk9A1 CYS 126 HB3 0.15 0.06 -0.04 -0.04 2.97 3.09 3kk9A1 HIS 127 H 0.23 0.63 -0.21 -0.55 8.41 8.52 3kk9A1 HIS 127 HA -0.01 0.03 0.33 -0.75 4.63 4.23 3kk9A1 HIS 127 HB2 0.02 0.11 0.13 -0.04 3.26 3.47 3kk9A1 HIS 127 HB3 0.01 -0.09 0.04 -0.04 3.20 3.11 3kk9A1 HIS 127 HD2 0.03 0.11 0.09 -0.04 6.97 7.16 3kk9A1 HIS 127 HE1 0.05 0.10 -0.03 -0.04 7.75 7.82 3kk9A1 SER 128 H 0.01 0.44 -0.36 -0.55 8.46 8.01 3kk9A1 SER 128 HA 0.01 0.02 0.74 -0.75 4.49 4.51 3kk9A1 SER 128 HB2 0.01 -0.10 0.17 -0.04 3.95 3.99 3kk9A1 SER 128 HB3 0.04 -0.05 0.13 -0.04 3.93 4.01 3kk9A1 ASN 129 H -0.11 0.49 -0.33 -0.55 8.53 8.04 3kk9A1 ASN 129 HA -0.09 0.16 0.90 -0.75 4.76 4.97 3kk9A1 ASN 129 HB2 -0.25 0.02 0.17 -0.04 2.88 2.78 3kk9A1 ASN 129 HB3 -0.15 -0.04 0.20 -0.04 2.79 2.76 3kk9A1 ASN 129 HD21 -0.85 -0.08 -0.10 -0.04 7.03 5.97 3kk9A1 ASN 129 HD22 -0.89 0.26 -0.15 -0.04 7.74 6.92 3kk9A1 GLY 130 H -0.05 0.23 -0.30 -0.55 8.43 7.76 3kk9A1 GLY 130 HA2 -0.06 0.03 0.33 -0.51 4.01 3.81 3kk9A1 GLY 130 HA3 -0.05 0.05 0.40 -0.51 4.01 3.89 3kk9A1 ILE 131 H -0.06 0.50 -0.56 -0.55 8.25 7.58 3kk9A1 ILE 131 HA -0.05 0.36 1.05 -0.75 4.18 4.79 3kk9A1 ILE 131 HB 0.00 -0.11 0.09 -0.04 1.89 1.84 3kk9A1 ILE 131 HG12 -0.07 0.45 -0.03 -0.04 1.49 1.80 3kk9A1 ILE 131 HG13 -0.05 -0.08 -0.03 -0.04 1.21 1.00 3kk9A1 ILE 131 HG23 0.07 -0.04 -0.26 -0.04 0.93 0.66 3kk9A1 ILE 131 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.66 3kk9A1 VAL 132 H -0.07 0.67 0.28 -0.55 8.24 8.57 3kk9A1 VAL 132 HA -0.01 0.10 0.82 -0.75 4.13 4.29 3kk9A1 VAL 132 HB -0.09 0.09 -0.00 -0.04 2.12 2.08 3kk9A1 VAL 132 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 3kk9A1 VAL 132 HG23 -0.23 -0.00 -0.21 -0.04 0.95 0.47 3kk9A1 HIS 133 H 0.16 0.08 0.09 -0.55 8.41 8.19 3kk9A1 HIS 133 HA -0.05 0.16 0.51 -0.75 4.63 4.49 3kk9A1 HIS 133 HB2 -0.07 0.07 0.01 -0.04 3.26 3.24 3kk9A1 HIS 133 HB3 -0.08 -0.09 0.00 -0.04 3.20 2.98 3kk9A1 HIS 133 HD2 -0.18 -0.37 -0.22 -0.04 6.97 6.15 3kk9A1 HIS 133 HE1 -0.91 0.37 -0.11 -0.04 7.75 7.06 3kk9A1 ARG 134 H 0.07 0.03 -0.03 -0.55 8.46 7.98 3kk9A1 ARG 134 HA -0.04 0.01 0.27 -0.75 4.34 3.82 3kk9A1 ARG 134 HB2 -0.01 0.19 -0.04 -0.04 1.90 2.01 3kk9A1 ARG 134 HB3 -0.08 0.05 -0.09 -0.04 1.80 1.64 3kk9A1 ARG 134 HG2 -0.00 -0.15 -0.37 -0.04 1.67 1.11 3kk9A1 ARG 134 HG3 -0.01 0.13 -0.82 -0.04 1.67 0.93 3kk9A1 ARG 134 HD2 0.03 -0.04 -0.13 -0.04 3.22 3.03 3kk9A1 ARG 134 HD3 -0.01 -0.02 -0.16 -0.04 3.22 2.98 3kk9A1 ASN 135 H 0.17 0.38 -0.72 -0.55 8.53 7.82 3kk9A1 ASN 135 HA -0.10 0.20 0.90 -0.75 4.76 5.01 3kk9A1 ASN 135 HB2 -0.01 0.01 -0.08 -0.04 2.88 2.75 3kk9A1 ASN 135 HB3 0.00 0.09 0.11 -0.04 2.79 2.95 3kk9A1 ASN 135 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 3kk9A1 ASN 135 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 3kk9A1 LEU 136 H -0.18 0.12 -0.42 -0.55 8.37 7.34 3kk9A1 LEU 136 HA -0.49 0.08 0.46 -0.75 4.35 3.65 3kk9A1 LEU 136 HB2 -0.21 -0.10 -0.01 -0.04 1.64 1.28 3kk9A1 LEU 136 HB3 -0.11 0.06 0.03 -0.04 1.64 1.58 3kk9A1 LEU 136 HG -0.15 0.03 -0.30 -0.04 1.64 1.17 3kk9A1 LEU 136 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.59 3kk9A1 LEU 136 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 3kk9A1 LYS 137 H -0.30 0.26 0.18 -0.55 8.42 8.00 3kk9A1 LYS 137 HA -0.46 0.17 0.33 -0.75 4.32 3.62 3kk9A1 LYS 137 HB2 -0.76 -0.03 0.09 -0.04 1.87 1.13 3kk9A1 LYS 137 HB3 -1.07 0.29 -0.04 -0.04 1.79 0.93 3kk9A1 LYS 137 HG2 -0.31 0.21 -0.30 -0.04 1.46 1.03 3kk9A1 LYS 137 HG3 -0.25 -0.30 -0.21 -0.04 1.46 0.66 3kk9A1 LYS 137 HD2 -0.24 -0.02 -0.10 -0.04 1.69 1.29 3kk9A1 LYS 137 HD3 -0.26 0.04 -0.20 -0.04 1.68 1.23 3kk9A1 LYS 137 HE2 -0.13 0.08 -0.12 -0.04 2.99 2.78 3kk9A1 LYS 137 HE3 -0.15 -0.09 -0.14 -0.04 2.99 2.58 3kk9A1 PRO 138 HA -0.01 0.10 0.39 -0.51 4.44 4.42 3kk9A1 PRO 138 HB2 0.29 0.01 -0.05 -0.04 2.28 2.49 3kk9A1 PRO 138 HB3 0.11 0.09 -0.04 -0.04 2.02 2.14 3kk9A1 PRO 138 HG2 0.25 0.13 0.02 -0.04 2.03 2.39 3kk9A1 PRO 138 HG3 0.10 0.10 0.02 -0.04 2.03 2.21 3kk9A1 PRO 138 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 3kk9A1 PRO 138 HD3 -0.11 0.22 0.18 -0.04 3.65 3.89 3kk9A1 GLU 139 H -0.11 0.18 -0.28 -0.55 8.60 7.84 3kk9A1 GLU 139 HA -0.04 0.04 0.71 -0.75 4.29 4.24 3kk9A1 GLU 139 HB2 -0.17 0.05 -0.04 -0.04 2.09 1.89 3kk9A1 GLU 139 HB3 -0.17 0.03 0.10 -0.04 1.99 1.91 3kk9A1 GLU 139 HG2 -0.49 0.04 0.01 -0.04 2.34 1.86 3kk9A1 GLU 139 HG3 -0.61 -0.05 -0.03 -0.04 2.34 1.60 3kk9A1 ASN 140 H -0.12 0.37 -0.35 -0.55 8.53 7.89 3kk9A1 ASN 140 HA -0.07 0.16 0.77 -0.75 4.76 4.86 3kk9A1 ASN 140 HB2 -0.22 0.02 0.13 -0.04 2.88 2.77 3kk9A1 ASN 140 HB3 -0.17 0.04 0.11 -0.04 2.79 2.72 3kk9A1 ASN 140 HD21 -0.09 -0.11 -0.01 -0.04 7.03 6.79 3kk9A1 ASN 140 HD22 -0.21 0.39 0.11 -0.04 7.74 7.99 3kk9A1 LEU 141 H -0.04 0.07 -0.17 -0.55 8.37 7.68 3kk9A1 LEU 141 HA -0.02 0.26 0.85 -0.75 4.35 4.69 3kk9A1 LEU 141 HB2 -0.02 -0.09 0.12 -0.04 1.64 1.61 3kk9A1 LEU 141 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.52 3kk9A1 LEU 141 HG -0.08 0.00 -0.22 -0.04 1.64 1.30 3kk9A1 LEU 141 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.61 3kk9A1 LEU 141 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.67 3kk9A1 LEU 142 H 0.02 0.67 0.20 -0.55 8.37 8.71 3kk9A1 LEU 142 HA 0.03 0.22 0.87 -0.75 4.35 4.71 3kk9A1 LEU 142 HB2 0.02 0.01 -0.08 -0.04 1.64 1.56 3kk9A1 LEU 142 HB3 0.02 -0.03 -0.19 -0.04 1.64 1.40 3kk9A1 LEU 142 HG -0.00 0.08 -0.40 -0.04 1.64 1.28 3kk9A1 LEU 142 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.68 3kk9A1 LEU 142 HD23 0.00 0.03 -0.47 -0.04 0.89 0.41 3kk9A1 LEU 143 H 0.03 0.73 0.05 -0.55 8.37 8.63 3kk9A1 LEU 143 HA 0.04 0.38 0.83 -0.75 4.35 4.84 3kk9A1 LEU 143 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.54 3kk9A1 LEU 143 HB3 0.04 0.12 -0.04 -0.04 1.64 1.72 3kk9A1 LEU 143 HG 0.05 -0.08 -0.31 -0.04 1.64 1.26 3kk9A1 LEU 143 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 3kk9A1 LEU 143 HD23 0.06 0.00 -0.17 -0.04 0.89 0.75 3kk9A1 ALA 144 H 0.03 0.68 0.14 -0.55 8.40 8.70 3kk9A1 ALA 144 HA 0.03 0.00 0.32 -0.75 4.34 3.94 3kk9A1 ALA 144 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3kk9A1 SER 145 H 0.02 0.27 -0.27 -0.55 8.46 7.93 3kk9A1 SER 145 HA 0.02 -0.01 0.42 -0.75 4.49 4.16 3kk9A1 SER 145 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 3kk9A1 SER 145 HB3 0.01 0.12 -0.19 -0.04 3.93 3.83 3kk9A1 LYS 146 H 0.01 0.14 0.04 -0.55 8.42 8.05 3kk9A1 LYS 146 HA 0.01 0.18 0.54 -0.75 4.32 4.29 3kk9A1 LYS 146 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 3kk9A1 LYS 146 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 3kk9A1 LYS 146 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 3kk9A1 LYS 146 HG3 0.01 0.08 0.08 -0.04 1.46 1.59 3kk9A1 LYS 146 HD2 0.01 0.17 0.06 -0.04 1.69 1.89 3kk9A1 LYS 146 HD3 0.01 -0.10 0.06 -0.04 1.68 1.61 3kk9A1 LYS 146 HE2 0.01 -0.08 0.03 -0.04 2.99 2.90 3kk9A1 LYS 146 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3kk9A1 ALA 147 H 0.00 -0.07 -0.21 -0.55 8.40 7.58 3kk9A1 ALA 147 HA -0.01 0.01 0.34 -0.75 4.34 3.93 3kk9A1 ALA 147 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37 3kk9A1 LYS 148 H -0.02 0.07 0.17 -0.55 8.42 8.09 3kk9A1 LYS 148 HA -0.01 0.17 0.61 -0.75 4.32 4.34 3kk9A1 LYS 148 HB2 -0.04 -0.04 0.17 -0.04 1.87 1.92 3kk9A1 LYS 148 HB3 -0.04 0.02 -0.03 -0.04 1.79 1.69 3kk9A1 LYS 148 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.39 3kk9A1 LYS 148 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 3kk9A1 LYS 148 HD2 -0.02 0.12 -0.08 -0.04 1.69 1.66 3kk9A1 LYS 148 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 3kk9A1 LYS 148 HE2 -0.04 0.06 0.00 -0.04 2.99 2.97 3kk9A1 LYS 148 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.86 3kk9A1 GLY 149 H 0.02 0.19 0.11 -0.55 8.43 8.21 3kk9A1 GLY 149 HA2 0.06 0.01 0.30 -0.51 4.01 3.87 3kk9A1 GLY 149 HA3 0.01 0.11 0.61 -0.51 4.01 4.24 3kk9A1 ALA 150 H 0.03 0.22 -0.77 -0.55 8.40 7.33 3kk9A1 ALA 150 HA 0.03 -0.08 0.23 -0.75 4.34 3.76 3kk9A1 ALA 150 HB3 0.02 -0.06 -0.04 -0.04 1.41 1.30 3kk9A1 ALA 151 H 0.03 0.01 0.16 -0.55 8.40 8.05 3kk9A1 ALA 151 HA 0.02 0.11 0.33 -0.75 4.34 4.05 3kk9A1 ALA 151 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3kk9A1 VAL 152 H 0.00 0.14 0.17 -0.55 8.24 8.01 3kk9A1 VAL 152 HA 0.03 0.28 0.88 -0.75 4.13 4.57 3kk9A1 VAL 152 HB 0.00 -0.04 0.08 -0.04 2.12 2.13 3kk9A1 VAL 152 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 3kk9A1 VAL 152 HG23 0.02 0.02 -0.03 -0.04 0.95 0.91 3kk9A1 LYS 153 H 0.04 1.00 0.31 -0.55 8.42 9.21 3kk9A1 LYS 153 HA 0.08 0.26 0.89 -0.75 4.32 4.79 3kk9A1 LYS 153 HB2 0.06 -0.04 -0.05 -0.04 1.87 1.80 3kk9A1 LYS 153 HB3 0.09 -0.13 -0.22 -0.04 1.79 1.48 3kk9A1 LYS 153 HG2 0.05 0.04 -0.53 -0.04 1.46 0.97 3kk9A1 LYS 153 HG3 0.04 -0.05 -0.21 -0.04 1.46 1.20 3kk9A1 LYS 153 HD2 0.07 -0.11 -0.33 -0.04 1.69 1.27 3kk9A1 LYS 153 HD3 0.04 0.30 0.02 -0.04 1.68 2.00 3kk9A1 LYS 153 HE2 0.06 -0.04 -0.10 -0.04 2.99 2.86 3kk9A1 LYS 153 HE3 0.08 -0.08 -0.15 -0.04 2.99 2.80 3kk9A1 LEU 154 H 0.13 0.64 0.24 -0.55 8.37 8.84 3kk9A1 LEU 154 HA 0.02 0.08 0.51 -0.75 4.35 4.21 3kk9A1 LEU 154 HB2 0.09 0.01 0.14 -0.04 1.64 1.83 3kk9A1 LEU 154 HB3 0.27 0.01 0.19 -0.04 1.64 2.07 3kk9A1 LEU 154 HG -0.09 0.03 -0.17 -0.04 1.64 1.37 3kk9A1 LEU 154 HD13 -0.27 -0.03 0.01 -0.04 0.93 0.60 3kk9A1 LEU 154 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.91 3kk9A1 ALA 155 H -0.02 0.36 0.29 -0.55 8.40 8.48 3kk9A1 ALA 155 HA 0.43 0.15 0.73 -0.75 4.34 4.89 3kk9A1 ALA 155 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.32 3kk9A1 ASP 156 H 0.07 0.13 0.11 -0.55 8.40 8.16 3kk9A1 ASP 156 HA 0.08 -0.02 0.39 -0.75 4.63 4.32 3kk9A1 ASP 156 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 3kk9A1 ASP 156 HB3 -0.00 0.17 0.09 -0.04 2.70 2.92 3kk9A1 PHE 157 H 0.39 0.15 -0.02 -0.55 8.34 8.31 3kk9A1 PHE 157 HA -0.43 0.19 0.66 -0.75 4.62 4.30 3kk9A1 PHE 157 HB2 -0.07 0.01 0.05 -0.04 3.15 3.10 3kk9A1 PHE 157 HB3 -0.19 0.07 0.14 -0.04 3.06 3.04 3kk9A1 PHE 157 HD2 -0.13 -0.09 -0.15 -0.04 7.28 6.86 3kk9A1 PHE 157 HE2 0.03 0.08 -0.19 -0.04 7.38 7.26 3kk9A1 PHE 157 HZ 0.10 0.01 -0.17 -0.04 7.32 7.21 3kk9A1 GLY 158 H 0.07 0.05 -0.51 -0.55 8.43 7.50 3kk9A1 GLY 158 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 3kk9A1 GLY 158 HA3 0.05 -0.01 0.24 -0.51 4.01 3.77 3kk9A1 LEU 159 H 0.00 -0.06 -0.67 -0.55 8.37 7.09 3kk9A1 LEU 159 HA -0.00 0.17 0.84 -0.75 4.35 4.61 3kk9A1 LEU 159 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.60 3kk9A1 LEU 159 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 3kk9A1 LEU 159 HG 0.01 -0.08 -0.19 -0.04 1.64 1.33 3kk9A1 LEU 159 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3kk9A1 LEU 159 HD23 0.00 0.05 -0.10 -0.04 0.89 0.80 3kk9A1 ALA 160 H -0.08 -0.17 -0.02 -0.55 8.40 7.59 3kk9A1 ALA 160 HA -0.05 0.15 0.60 -0.75 4.34 4.29 3kk9A1 ALA 160 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 3kk9A1 ILE 161 H -0.05 0.54 0.38 -0.55 8.25 8.57 3kk9A1 ILE 161 HA -0.06 0.18 0.95 -0.75 4.18 4.50 3kk9A1 ILE 161 HB -0.18 -0.01 0.06 -0.04 1.89 1.72 3kk9A1 ILE 161 HG12 -0.11 -0.00 -0.07 -0.04 1.49 1.27 3kk9A1 ILE 161 HG13 -0.17 -0.12 -0.13 -0.04 1.21 0.75 3kk9A1 ILE 161 HG23 -0.08 0.09 -0.12 -0.04 0.93 0.77 3kk9A1 ILE 161 HD13 -0.50 -0.00 -0.12 -0.04 0.88 0.22 3kk9A1 GLU 162 H -0.08 0.15 0.19 -0.55 8.60 8.31 3kk9A1 GLU 162 HA -0.07 0.48 1.11 -0.75 4.29 5.05 3kk9A1 GLU 162 HB2 -0.05 -0.08 0.12 -0.04 2.09 2.04 3kk9A1 GLU 162 HB3 -0.05 0.06 0.05 -0.04 1.99 2.01 3kk9A1 GLU 162 HG2 -0.04 0.09 -0.10 -0.04 2.34 2.25 3kk9A1 GLU 162 HG3 -0.04 -0.09 -0.11 -0.04 2.34 2.06 3kk9A1 VAL 163 H -0.08 0.74 0.41 -0.55 8.24 8.76 3kk9A1 VAL 163 HA -0.07 0.12 0.98 -0.75 4.13 4.41 3kk9A1 VAL 163 HB -0.05 0.00 0.09 -0.04 2.12 2.12 3kk9A1 VAL 163 HG13 -0.28 0.00 -0.26 -0.04 0.97 0.40 3kk9A1 VAL 163 HG23 -0.08 0.05 -0.12 -0.04 0.95 0.76 3kk9A1 ASN 164 H -0.01 0.09 0.12 -0.55 8.53 8.18 3kk9A1 ASN 164 HA -0.02 0.26 0.89 -0.75 4.76 5.14 3kk9A1 ASN 164 HB2 -0.00 -0.22 0.27 -0.04 2.88 2.89 3kk9A1 ASN 164 HB3 -0.01 0.08 0.10 -0.04 2.79 2.92 3kk9A1 ASN 164 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 3kk9A1 ASN 164 HD22 -0.00 0.03 0.03 -0.04 7.74 7.75 3kk9A1 ASP 165 H -0.00 0.11 0.15 -0.55 8.40 8.12 3kk9A1 ASP 165 HA 0.00 0.20 0.55 -0.75 4.63 4.63 3kk9A1 ASP 165 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 3kk9A1 ASP 165 HB3 0.00 0.03 0.08 -0.04 2.70 2.78 3kk9A1 SER 166 H 0.01 0.03 -0.24 -0.55 8.46 7.71 3kk9A1 SER 166 HA 0.01 0.21 0.96 -0.75 4.49 4.92 3kk9A1 SER 166 HB2 0.01 -0.04 -0.00 -0.04 3.95 3.87 3kk9A1 SER 166 HB3 0.00 0.10 0.01 -0.04 3.93 4.00 3kk9A1 GLU 167 H 0.01 0.11 0.10 -0.55 8.60 8.28 3kk9A1 GLU 167 HA 0.04 0.18 0.49 -0.75 4.29 4.25 3kk9A1 GLU 167 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 3kk9A1 GLU 167 HB3 0.02 0.04 -0.40 -0.04 1.99 1.61 3kk9A1 GLU 167 HG2 0.07 -0.05 -0.46 -0.04 2.34 1.86 3kk9A1 GLU 167 HG3 0.04 -0.01 -0.16 -0.04 2.34 2.18 3kk9A1 ALA 168 H -0.15 0.53 0.21 -0.55 8.40 8.43 3kk9A1 ALA 168 HA -0.10 0.05 0.49 -0.75 4.34 4.02 3kk9A1 ALA 168 HB3 -0.15 0.04 -0.06 -0.04 1.41 1.20 3kk9A1 TRP 169 H -0.00 0.14 0.15 -0.55 7.97 7.71 3kk9A1 TRP 169 HA -0.50 0.09 0.59 -0.75 4.62 4.05 3kk9A1 TRP 169 HB2 -0.13 0.08 0.02 -0.04 3.23 3.16 3kk9A1 TRP 169 HB3 -0.15 -0.02 0.15 -0.04 3.23 3.17 3kk9A1 TRP 169 HD1 -0.03 0.01 -0.05 -0.04 7.22 7.11 3kk9A1 TRP 169 HE1 0.05 -0.01 -0.01 -0.04 10.20 10.18 3kk9A1 TRP 169 HE3 0.07 0.19 -0.05 -0.04 7.59 7.76 3kk9A1 TRP 169 HZ2 0.22 -0.09 -0.20 -0.04 7.44 7.34 3kk9A1 TRP 169 HZ3 0.30 -0.01 0.10 -0.04 7.13 7.48 3kk9A1 TRP 169 HH2 0.36 0.06 -0.02 -0.04 7.19 7.54 3kk9A1 HIS 170 H -1.36 0.21 0.21 -0.55 8.41 6.93 3kk9A1 HIS 170 HA -0.41 0.18 0.87 -0.75 4.63 4.52 3kk9A1 HIS 170 HB2 -0.42 0.02 0.09 -0.04 3.26 2.91 3kk9A1 HIS 170 HB3 -0.26 0.00 0.15 -0.04 3.20 3.04 3kk9A1 HIS 170 HD2 -0.19 -0.01 -0.09 -0.04 6.97 6.64 3kk9A1 HIS 170 HE1 -0.21 0.06 0.22 -0.04 7.75 7.78 3kk9A1 GLY 171 H -2.35 0.01 -0.16 -0.55 8.43 5.38 3kk9A1 GLY 171 HA2 -0.29 -0.00 0.30 -0.51 4.01 3.51 3kk9A1 GLY 171 HA3 -0.26 0.15 0.55 -0.51 4.01 3.94 3kk9A1 PHE 172 H 0.23 0.14 0.10 -0.55 8.34 8.26 3kk9A1 PHE 172 HA -0.02 0.19 0.89 -0.75 4.62 4.92 3kk9A1 PHE 172 HB2 0.54 0.02 0.00 -0.04 3.15 3.68 3kk9A1 PHE 172 HB3 0.18 -0.04 0.16 -0.04 3.06 3.32 3kk9A1 PHE 172 HD2 0.21 0.07 -0.14 -0.04 7.28 7.38 3kk9A1 PHE 172 HE2 -0.04 -0.03 -0.17 -0.04 7.38 7.10 3kk9A1 PHE 172 HZ -0.25 -0.03 -0.12 -0.04 7.32 6.88 3kk9A1 ALA 173 H -0.38 0.34 0.10 -0.55 8.40 7.92 3kk9A1 ALA 173 HA -0.07 0.07 0.51 -0.75 4.34 4.09 3kk9A1 ALA 173 HB3 -0.05 0.03 -0.09 -0.04 1.41 1.26 3kk9A1 GLY 174 H -0.07 0.27 0.14 -0.55 8.43 8.22 3kk9A1 GLY 174 HA2 -0.09 0.07 0.21 -0.51 4.01 3.69 3kk9A1 GLY 174 HA3 -0.16 0.14 0.56 -0.51 4.01 4.04 3kk9A1 THR 175 H 0.01 0.28 0.07 -0.55 8.28 8.09 3kk9A1 THR 175 HA 0.08 0.23 0.87 -0.75 4.39 4.82 3kk9A1 THR 175 HB 0.10 0.04 -0.00 -0.04 4.32 4.41 3kk9A1 THR 175 HG23 0.22 -0.04 -0.14 -0.04 1.22 1.22 3kk9A1 PRO 176 HA 0.27 0.07 0.23 -0.51 4.44 4.50 3kk9A1 PRO 176 HB2 0.14 -0.10 0.17 -0.04 2.28 2.44 3kk9A1 PRO 176 HB3 0.16 0.05 0.05 -0.04 2.02 2.25 3kk9A1 PRO 176 HG2 0.11 0.05 0.07 -0.04 2.03 2.22 3kk9A1 PRO 176 HG3 0.15 0.05 0.07 -0.04 2.03 2.26 3kk9A1 PRO 176 HD2 0.13 0.10 0.15 -0.04 3.68 4.02 3kk9A1 PRO 176 HD3 0.12 0.19 0.15 -0.04 3.65 4.08 3kk9A1 GLY 177 H 0.14 0.08 -0.04 -0.55 8.43 8.06 3kk9A1 GLY 177 HA2 0.07 0.05 0.16 -0.51 4.01 3.78 3kk9A1 GLY 177 HA3 -0.14 0.01 0.31 -0.51 4.01 3.68 3kk9A1 TYR 178 H 0.25 0.47 -0.50 -0.55 8.29 7.95 3kk9A1 TYR 178 HA 0.18 0.21 0.95 -0.75 4.56 5.14 3kk9A1 TYR 178 HB2 0.03 -0.04 0.04 -0.04 3.06 3.05 3kk9A1 TYR 178 HB3 0.07 -0.02 0.15 -0.04 2.98 3.14 3kk9A1 TYR 178 HD2 0.05 0.03 -0.07 -0.04 7.15 7.11 3kk9A1 TYR 178 HE2 0.06 -0.04 -0.06 -0.04 6.85 6.77 3kk9A1 LEU 179 H 0.10 0.42 0.11 -0.55 8.37 8.46 3kk9A1 LEU 179 HA -0.09 -0.03 0.36 -0.75 4.35 3.84 3kk9A1 LEU 179 HB2 -0.17 0.08 0.02 -0.04 1.64 1.53 3kk9A1 LEU 179 HB3 -0.29 -0.03 0.02 -0.04 1.64 1.30 3kk9A1 LEU 179 HG -0.04 0.09 -0.23 -0.04 1.64 1.42 3kk9A1 LEU 179 HD13 -0.20 -0.02 -0.21 -0.04 0.93 0.46 3kk9A1 LEU 179 HD23 -0.33 -0.03 -0.13 -0.04 0.89 0.36 3kk9A1 SER 180 H -0.31 -0.01 0.18 -0.55 8.46 7.77 3kk9A1 SER 180 HA -1.52 0.34 0.70 -0.75 4.49 3.26 3kk9A1 SER 180 HB2 -0.52 -0.04 0.10 -0.04 3.95 3.45 3kk9A1 SER 180 HB3 -0.31 0.17 0.16 -0.04 3.93 3.90 3kk9A1 PRO 181 HA -0.38 0.07 0.51 -0.51 4.44 4.13 3kk9A1 PRO 181 HB2 -0.34 0.02 0.21 -0.04 2.28 2.13 3kk9A1 PRO 181 HB3 -0.31 0.10 0.13 -0.04 2.02 1.90 3kk9A1 PRO 181 HG2 -0.80 0.10 0.13 -0.04 2.03 1.42 3kk9A1 PRO 181 HG3 -0.88 0.22 0.00 -0.04 2.03 1.34 3kk9A1 PRO 181 HD2 -1.39 0.09 0.22 -0.04 3.68 2.56 3kk9A1 PRO 181 HD3 -3.20 0.24 0.12 -0.04 3.65 0.76 3kk9A1 GLU 182 H -0.29 0.27 0.00 -0.55 8.60 8.04 3kk9A1 GLU 182 HA -0.06 0.05 0.17 -0.75 4.29 3.70 3kk9A1 GLU 182 HB2 0.08 0.08 -0.11 -0.04 2.09 2.10 3kk9A1 GLU 182 HB3 -0.04 0.08 0.10 -0.04 1.99 2.09 3kk9A1 GLU 182 HG2 -0.12 -0.07 -0.11 -0.04 2.34 1.99 3kk9A1 GLU 182 HG3 0.06 -0.05 -0.06 -0.04 2.34 2.24 3kk9A1 VAL 183 H -0.20 0.07 -0.61 -0.55 8.24 6.95 3kk9A1 VAL 183 HA 0.36 0.18 0.58 -0.75 4.13 4.50 3kk9A1 VAL 183 HB -0.32 -0.01 0.10 -0.04 2.12 1.85 3kk9A1 VAL 183 HG13 -0.35 0.03 -0.09 -0.04 0.97 0.53 3kk9A1 VAL 183 HG23 -0.86 0.00 0.01 -0.04 0.95 0.06 3kk9A1 LEU 184 H -0.13 0.46 0.05 -0.55 8.37 8.20 3kk9A1 LEU 184 HA 0.24 0.02 0.46 -0.75 4.35 4.32 3kk9A1 LEU 184 HB2 -0.15 0.09 0.13 -0.04 1.64 1.66 3kk9A1 LEU 184 HB3 -0.14 -0.07 0.02 -0.04 1.64 1.41 3kk9A1 LEU 184 HG -0.25 0.05 0.06 -0.04 1.64 1.46 3kk9A1 LEU 184 HD13 -0.30 -0.00 -0.14 -0.04 0.93 0.45 3kk9A1 LEU 184 HD23 -0.63 -0.03 -0.06 -0.04 0.89 0.13 3kk9A1 LYS 185 H -0.07 0.67 -0.12 -0.55 8.42 8.34 3kk9A1 LYS 185 HA -0.08 0.04 0.40 -0.75 4.32 3.93 3kk9A1 LYS 185 HB2 -0.06 -0.03 -0.13 -0.04 1.87 1.61 3kk9A1 LYS 185 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.66 3kk9A1 LYS 185 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.28 3kk9A1 LYS 185 HG3 -0.12 0.11 -0.11 -0.04 1.46 1.31 3kk9A1 LYS 185 HD2 -0.11 -0.10 -0.31 -0.04 1.69 1.13 3kk9A1 LYS 185 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 3kk9A1 LYS 185 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 3kk9A1 LYS 185 HE3 -0.11 0.06 -0.02 -0.04 2.99 2.88 3kk9A1 LYS 186 H 0.01 0.20 -1.17 -0.55 8.42 6.91 3kk9A1 LYS 186 HA -0.61 0.08 0.28 -0.75 4.32 3.31 3kk9A1 LYS 186 HB2 -0.33 0.14 -0.17 -0.04 1.87 1.46 3kk9A1 LYS 186 HB3 -0.85 -0.12 0.19 -0.04 1.79 0.97 3kk9A1 LYS 186 HG2 -0.39 -0.06 0.01 -0.04 1.46 0.98 3kk9A1 LYS 186 HG3 -0.13 0.18 -0.13 -0.04 1.46 1.34 3kk9A1 LYS 186 HD2 -0.21 0.01 -0.07 -0.04 1.69 1.38 3kk9A1 LYS 186 HD3 -0.31 -0.08 -0.01 -0.04 1.68 1.24 3kk9A1 LYS 186 HE2 -0.13 -0.07 -0.01 -0.04 2.99 2.74 3kk9A1 LYS 186 HE3 -0.18 0.08 -0.01 -0.04 2.99 2.84 3kk9A1 ASP 187 H 0.01 0.33 -0.27 -0.55 8.40 7.92 3kk9A1 ASP 187 HA -0.07 0.11 0.62 -0.75 4.63 4.53 3kk9A1 ASP 187 HB2 0.05 -0.04 0.01 -0.04 2.71 2.69 3kk9A1 ASP 187 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 3kk9A1 PRO 188 HA 0.08 -0.01 0.15 -0.51 4.44 4.16 3kk9A1 PRO 188 HB2 0.02 -0.00 -0.14 -0.04 2.28 2.11 3kk9A1 PRO 188 HB3 -0.02 -0.01 -0.22 -0.04 2.02 1.73 3kk9A1 PRO 188 HG2 -0.00 0.04 0.04 -0.04 2.03 2.06 3kk9A1 PRO 188 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 3kk9A1 PRO 188 HD2 0.01 0.07 0.16 -0.04 3.68 3.89 3kk9A1 PRO 188 HD3 -0.03 0.18 0.18 -0.04 3.65 3.94 3kk9A1 TYR 189 H -0.29 0.41 0.04 -0.55 8.29 7.90 3kk9A1 TYR 189 HA 0.06 0.19 0.94 -0.75 4.56 4.99 3kk9A1 TYR 189 HB2 0.04 -0.11 0.03 -0.04 3.06 2.99 3kk9A1 TYR 189 HB3 0.10 0.08 -0.36 -0.04 2.98 2.76 3kk9A1 TYR 189 HD2 0.23 0.14 -0.20 -0.04 7.15 7.28 3kk9A1 TYR 189 HE2 -0.60 0.08 -0.01 -0.04 6.85 6.28 3kk9A1 SER 190 H 0.23 0.11 0.08 -0.55 8.46 8.33 3kk9A1 SER 190 HA 0.14 0.23 0.60 -0.75 4.49 4.70 3kk9A1 SER 190 HB2 0.08 0.06 -0.30 -0.04 3.95 3.76 3kk9A1 SER 190 HB3 0.06 0.01 0.01 -0.04 3.93 3.96 3kk9A1 LYS 191 H -0.03 0.24 0.10 -0.55 8.42 8.17 3kk9A1 LYS 191 HA -0.22 0.01 0.28 -0.75 4.32 3.63 3kk9A1 LYS 191 HB2 -0.05 0.07 0.12 -0.04 1.87 1.96 3kk9A1 LYS 191 HB3 -0.60 -0.04 0.06 -0.04 1.79 1.16 3kk9A1 LYS 191 HG2 -0.53 0.03 -0.04 -0.04 1.46 0.89 3kk9A1 LYS 191 HG3 -0.17 -0.03 0.06 -0.04 1.46 1.28 3kk9A1 LYS 191 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.63 3kk9A1 LYS 191 HD3 -0.09 -0.04 0.06 -0.04 1.68 1.56 3kk9A1 LYS 191 HE2 -0.11 0.05 0.07 -0.04 2.99 2.95 3kk9A1 LYS 191 HE3 -0.10 -0.00 -0.03 -0.04 2.99 2.82 3kk9A1 PRO 192 HA 0.18 0.04 0.41 -0.51 4.44 4.56 3kk9A1 PRO 192 HB2 0.11 -0.02 -0.02 -0.04 2.28 2.31 3kk9A1 PRO 192 HB3 0.13 0.22 0.11 -0.04 2.02 2.43 3kk9A1 PRO 192 HG2 0.08 0.08 -0.03 -0.04 2.03 2.12 3kk9A1 PRO 192 HG3 0.10 0.10 0.02 -0.04 2.03 2.21 3kk9A1 PRO 192 HD2 0.08 -0.03 -0.32 -0.04 3.68 3.38 3kk9A1 PRO 192 HD3 0.05 0.06 0.06 -0.04 3.65 3.78 3kk9A1 VAL 193 H 0.09 0.46 -0.39 -0.55 8.24 7.84 3kk9A1 VAL 193 HA 0.03 0.05 0.44 -0.75 4.13 3.89 3kk9A1 VAL 193 HB -0.15 -0.01 0.07 -0.04 2.12 1.98 3kk9A1 VAL 193 HG13 -0.09 0.01 0.05 -0.04 0.97 0.90 3kk9A1 VAL 193 HG23 0.01 0.07 0.00 -0.04 0.95 0.99 3kk9A1 ASP 194 H 0.14 0.41 -0.09 -0.55 8.40 8.31 3kk9A1 ASP 194 HA 0.08 0.06 0.52 -0.75 4.63 4.54 3kk9A1 ASP 194 HB2 0.32 0.19 0.18 -0.04 2.71 3.35 3kk9A1 ASP 194 HB3 0.11 0.01 0.01 -0.04 2.70 2.78 3kk9A1 ILE 195 H 0.18 0.20 -0.06 -0.55 8.25 8.01 3kk9A1 ILE 195 HA 0.05 -0.04 0.39 -0.75 4.18 3.83 3kk9A1 ILE 195 HB 0.15 0.24 0.17 -0.04 1.89 2.41 3kk9A1 ILE 195 HG12 0.20 -0.03 0.11 -0.04 1.49 1.72 3kk9A1 ILE 195 HG13 0.12 0.16 0.12 -0.04 1.21 1.57 3kk9A1 ILE 195 HG23 0.06 0.08 -0.03 -0.04 0.93 1.00 3kk9A1 ILE 195 HD13 -0.02 -0.05 -0.03 -0.04 0.88 0.73 3kk9A1 TRP 196 H 0.30 0.39 -0.36 -0.55 7.97 7.75 3kk9A1 TRP 196 HA 0.02 0.18 0.38 -0.75 4.62 4.45 3kk9A1 TRP 196 HB2 0.00 0.02 0.15 -0.04 3.23 3.36 3kk9A1 TRP 196 HB3 -0.01 0.15 0.14 -0.04 3.23 3.47 3kk9A1 TRP 196 HD1 -0.00 0.26 -0.39 -0.04 7.22 7.05 3kk9A1 TRP 196 HE1 -0.08 0.08 -0.07 -0.04 10.20 10.08 3kk9A1 TRP 196 HE3 0.01 0.16 0.07 -0.04 7.59 7.79 3kk9A1 TRP 196 HZ2 -0.30 -0.01 -0.03 -0.04 7.44 7.05 3kk9A1 TRP 196 HZ3 0.03 -0.13 -0.94 -0.04 7.13 6.05 3kk9A1 TRP 196 HH2 0.04 0.04 -0.11 -0.04 7.19 7.13 3kk9A1 ALA 197 H 0.22 0.27 -0.21 -0.55 8.40 8.13 3kk9A1 ALA 197 HA 0.19 0.12 0.55 -0.75 4.34 4.45 3kk9A1 ALA 197 HB3 0.12 0.04 0.11 -0.04 1.41 1.63 3kk9A1 CYS 198 H 0.04 0.38 -0.30 -0.55 8.50 8.07 3kk9A1 CYS 198 HA 0.01 -0.04 0.38 -0.75 4.58 4.17 3kk9A1 CYS 198 HB2 0.01 0.28 0.25 -0.04 2.97 3.46 3kk9A1 CYS 198 HB3 -0.00 -0.02 -0.06 -0.04 2.97 2.85 3kk9A1 GLY 199 H -0.10 0.52 -0.03 -0.55 8.43 8.28 3kk9A1 GLY 199 HA2 -0.10 -0.05 0.38 -0.51 4.01 3.74 3kk9A1 GLY 199 HA3 -0.25 0.14 0.28 -0.51 4.01 3.68 3kk9A1 VAL 200 H -0.23 0.41 -0.41 -0.55 8.24 7.46 3kk9A1 VAL 200 HA -0.22 -0.01 0.41 -0.75 4.13 3.55 3kk9A1 VAL 200 HB 0.04 0.16 0.22 -0.04 2.12 2.50 3kk9A1 VAL 200 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.66 3kk9A1 VAL 200 HG23 -0.18 0.05 0.12 -0.04 0.95 0.91 3kk9A1 ILE 201 H 0.06 0.65 -0.01 -0.55 8.25 8.41 3kk9A1 ILE 201 HA 0.12 -0.05 0.42 -0.75 4.18 3.92 3kk9A1 ILE 201 HB 0.03 0.13 0.13 -0.04 1.89 2.14 3kk9A1 ILE 201 HG12 0.17 -0.12 0.00 -0.04 1.49 1.50 3kk9A1 ILE 201 HG13 0.21 0.24 0.06 -0.04 1.21 1.67 3kk9A1 ILE 201 HG23 0.01 -0.04 -0.15 -0.04 0.93 0.71 3kk9A1 ILE 201 HD13 -0.04 -0.04 -0.23 -0.04 0.88 0.52 3kk9A1 LEU 202 H 0.01 0.79 -0.12 -0.55 8.37 8.51 3kk9A1 LEU 202 HA 0.03 -0.06 0.40 -0.75 4.35 3.97 3kk9A1 LEU 202 HB2 0.02 -0.04 -0.00 -0.04 1.64 1.57 3kk9A1 LEU 202 HB3 -0.00 0.20 0.20 -0.04 1.64 1.99 3kk9A1 LEU 202 HG -0.02 0.03 -0.24 -0.04 1.64 1.38 3kk9A1 LEU 202 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.90 3kk9A1 LEU 202 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.62 3kk9A1 TYR 203 H 0.12 0.70 0.06 -0.55 8.29 8.62 3kk9A1 TYR 203 HA 0.26 -0.05 0.40 -0.75 4.56 4.41 3kk9A1 TYR 203 HB2 -0.10 0.03 0.16 -0.04 3.06 3.12 3kk9A1 TYR 203 HB3 -0.09 0.18 0.20 -0.04 2.98 3.23 3kk9A1 TYR 203 HD2 -0.08 0.06 -0.10 -0.04 7.15 7.00 3kk9A1 TYR 203 HE2 -0.42 0.15 -0.17 -0.04 6.85 6.37 3kk9A1 ILE 204 H 0.14 0.55 -0.23 -0.55 8.25 8.16 3kk9A1 ILE 204 HA 0.03 0.07 0.34 -0.75 4.18 3.86 3kk9A1 ILE 204 HB 0.07 0.16 0.19 -0.04 1.89 2.26 3kk9A1 ILE 204 HG12 0.09 -0.08 -0.27 -0.04 1.49 1.19 3kk9A1 ILE 204 HG13 0.09 0.31 0.02 -0.04 1.21 1.59 3kk9A1 ILE 204 HG23 0.06 -0.03 -0.22 -0.04 0.93 0.69 3kk9A1 ILE 204 HD13 0.15 -0.05 -0.10 -0.04 0.88 0.83 3kk9A1 LEU 205 H -0.02 0.84 0.08 -0.55 8.37 8.73 3kk9A1 LEU 205 HA -0.14 -0.05 0.42 -0.75 4.35 3.82 3kk9A1 LEU 205 HB2 -0.03 0.18 0.22 -0.04 1.64 1.97 3kk9A1 LEU 205 HB3 -0.17 -0.13 0.03 -0.04 1.64 1.33 3kk9A1 LEU 205 HG -0.07 0.31 -0.02 -0.04 1.64 1.82 3kk9A1 LEU 205 HD13 -0.07 -0.04 -0.06 -0.04 0.93 0.72 3kk9A1 LEU 205 HD23 -0.40 -0.04 -0.03 -0.04 0.89 0.38 3kk9A1 LEU 206 H -0.10 0.59 -0.27 -0.55 8.37 8.05 3kk9A1 LEU 206 HA -0.06 0.04 0.35 -0.75 4.35 3.93 3kk9A1 LEU 206 HB2 -0.39 0.17 0.10 -0.04 1.64 1.48 3kk9A1 LEU 206 HB3 -0.71 -0.09 0.01 -0.04 1.64 0.81 3kk9A1 LEU 206 HG -0.02 0.08 -0.09 -0.04 1.64 1.57 3kk9A1 LEU 206 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.62 3kk9A1 LEU 206 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 3kk9A1 VAL 207 H -0.26 0.28 -0.12 -0.55 8.24 7.58 3kk9A1 VAL 207 HA -0.74 0.14 0.89 -0.75 4.13 3.66 3kk9A1 VAL 207 HB -0.27 -0.08 0.04 -0.04 2.12 1.78 3kk9A1 VAL 207 HG13 -1.33 -0.04 -0.22 -0.04 0.97 -0.66 3kk9A1 VAL 207 HG23 -0.72 0.03 -0.02 -0.04 0.95 0.20 3kk9A1 GLY 208 H -0.09 0.88 0.38 -0.55 8.43 9.06 3kk9A1 GLY 208 HA2 0.05 -0.01 0.39 -0.51 4.01 3.94 3kk9A1 GLY 208 HA3 0.10 0.19 0.52 -0.51 4.01 4.31 3kk9A1 TYR 209 H -0.17 0.20 -0.14 -0.55 8.29 7.63 3kk9A1 TYR 209 HA 0.03 0.10 0.61 -0.75 4.56 4.54 3kk9A1 TYR 209 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 3kk9A1 TYR 209 HB3 -0.02 0.04 -0.17 -0.04 2.98 2.79 3kk9A1 TYR 209 HD2 0.06 0.18 -0.25 -0.04 7.15 7.10 3kk9A1 TYR 209 HE2 0.15 -0.01 -0.08 -0.04 6.85 6.87 3kk9A1 PRO 210 HA 0.05 0.11 0.28 -0.51 4.44 4.38 3kk9A1 PRO 210 HB2 0.14 0.31 -0.07 -0.04 2.28 2.63 3kk9A1 PRO 210 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 3kk9A1 PRO 210 HG2 0.17 -0.03 0.06 -0.04 2.03 2.19 3kk9A1 PRO 210 HG3 0.12 -0.02 0.05 -0.04 2.03 2.14 3kk9A1 PRO 210 HD2 0.18 0.08 0.06 -0.04 3.68 3.96 3kk9A1 PRO 210 HD3 0.12 0.11 0.21 -0.04 3.65 4.05 3kk9A1 PRO 211 HA -1.16 0.09 0.56 -0.51 4.44 3.42 3kk9A1 PRO 211 HB2 -1.75 0.04 -0.02 -0.04 2.28 0.52 3kk9A1 PRO 211 HB3 -1.62 0.02 0.09 -0.04 2.02 0.47 3kk9A1 PRO 211 HG2 -0.62 0.03 0.12 -0.04 2.03 1.51 3kk9A1 PRO 211 HG3 -1.04 0.04 0.13 -0.04 2.03 1.11 3kk9A1 PRO 211 HD2 -0.25 0.08 0.27 -0.04 3.68 3.74 3kk9A1 PRO 211 HD3 -0.17 0.14 0.25 -0.04 3.65 3.83 3kk9A1 PHE 212 H -0.20 0.17 0.04 -0.55 8.34 7.80 3kk9A1 PHE 212 HA 0.08 0.22 0.88 -0.75 4.62 5.05 3kk9A1 PHE 212 HB2 0.05 0.01 0.01 -0.04 3.15 3.18 3kk9A1 PHE 212 HB3 0.08 -0.01 0.01 -0.04 3.06 3.10 3kk9A1 PHE 212 HD2 0.02 0.10 -0.08 -0.04 7.28 7.28 3kk9A1 PHE 212 HE2 -0.06 -0.05 -0.37 -0.04 7.38 6.86 3kk9A1 PHE 212 HZ 0.00 0.04 -0.20 -0.04 7.32 7.13 3kk9A1 TRP 213 H 0.32 0.41 0.20 -0.55 7.97 8.35 3kk9A1 TRP 213 HA 0.09 0.04 0.32 -0.75 4.62 4.31 3kk9A1 TRP 213 HB2 0.08 0.21 0.03 -0.04 3.23 3.50 3kk9A1 TRP 213 HB3 0.09 0.03 -0.17 -0.04 3.23 3.14 3kk9A1 TRP 213 HD1 0.06 0.04 0.06 -0.04 7.22 7.35 3kk9A1 TRP 213 HE1 0.06 0.00 -0.03 -0.04 10.20 10.18 3kk9A1 TRP 213 HE3 0.05 0.07 -0.31 -0.04 7.59 7.36 3kk9A1 TRP 213 HZ2 0.04 0.02 -0.05 -0.04 7.44 7.40 3kk9A1 TRP 213 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.07 3kk9A1 TRP 213 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 3kk9A1 ASP 214 H -1.98 0.23 0.05 -0.55 8.40 6.15 3kk9A1 ASP 214 HA -0.94 0.04 0.42 -0.75 4.63 3.39 3kk9A1 ASP 214 HB2 -0.14 0.47 -0.07 -0.04 2.71 2.93 3kk9A1 ASP 214 HB3 -0.30 0.04 -0.08 -0.04 2.70 2.32 3kk9A1 GLU 215 H -0.69 0.20 0.14 -0.55 8.60 7.70 3kk9A1 GLU 215 HA -0.42 0.17 0.63 -0.75 4.29 3.91 3kk9A1 GLU 215 HB2 -0.17 0.00 0.10 -0.04 2.09 1.98 3kk9A1 GLU 215 HB3 -0.11 0.02 0.15 -0.04 1.99 2.02 3kk9A1 GLU 215 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 3kk9A1 GLU 215 HG3 -0.27 -0.02 0.01 -0.04 2.34 2.02 3kk9A1 ASP 216 H -0.29 0.05 -0.27 -0.55 8.40 7.33 3kk9A1 ASP 216 HA -0.13 0.20 0.90 -0.75 4.63 4.85 3kk9A1 ASP 216 HB2 -0.09 0.08 0.03 -0.04 2.71 2.69 3kk9A1 ASP 216 HB3 -0.10 -0.05 0.10 -0.04 2.70 2.61 3kk9A1 GLN 217 H -0.20 0.23 0.06 -0.55 8.47 8.02 3kk9A1 GLN 217 HA -0.48 0.15 0.29 -0.75 4.36 3.57 3kk9A1 GLN 217 HB2 -0.30 0.06 0.09 -0.04 2.15 1.95 3kk9A1 GLN 217 HB3 -0.48 -0.01 0.04 -0.04 2.02 1.53 3kk9A1 GLN 217 HG2 -1.56 0.03 -0.10 -0.04 2.40 0.72 3kk9A1 GLN 217 HG3 -0.72 0.01 -0.01 -0.04 2.39 1.64 3kk9A1 GLN 217 HE21 -0.06 0.03 -0.02 -0.04 6.97 6.88 3kk9A1 GLN 217 HE22 -0.26 -0.02 -0.04 -0.04 7.69 7.33 3kk9A1 HIS 218 H -0.19 0.09 -0.05 -0.55 8.41 7.71 3kk9A1 HIS 218 HA -0.09 0.14 0.40 -0.75 4.63 4.32 3kk9A1 HIS 218 HB2 -0.09 -0.12 0.08 -0.04 3.26 3.09 3kk9A1 HIS 218 HB3 -0.05 0.09 -0.06 -0.04 3.20 3.14 3kk9A1 HIS 218 HD2 -0.02 0.06 -0.00 -0.04 6.97 6.95 3kk9A1 HIS 218 HE1 -0.05 0.03 0.01 -0.04 7.75 7.69 3kk9A1 ARG 219 H 0.01 0.03 -0.24 -0.55 8.46 7.72 3kk9A1 ARG 219 HA 0.01 0.07 0.38 -0.75 4.34 4.05 3kk9A1 ARG 219 HB2 -0.06 -0.07 0.07 -0.04 1.90 1.79 3kk9A1 ARG 219 HB3 -0.03 0.10 -0.06 -0.04 1.80 1.77 3kk9A1 ARG 219 HG2 -0.00 0.06 0.02 -0.04 1.67 1.70 3kk9A1 ARG 219 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 3kk9A1 ARG 219 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 3kk9A1 ARG 219 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.09 3kk9A1 LEU 220 H -0.14 0.66 -0.13 -0.55 8.37 8.22 3kk9A1 LEU 220 HA -0.01 0.04 0.31 -0.75 4.35 3.94 3kk9A1 LEU 220 HB2 -0.23 0.05 -0.05 -0.04 1.64 1.37 3kk9A1 LEU 220 HB3 -0.32 0.03 0.17 -0.04 1.64 1.47 3kk9A1 LEU 220 HG 0.08 0.02 -0.23 -0.04 1.64 1.46 3kk9A1 LEU 220 HD13 0.10 -0.01 -0.22 -0.04 0.93 0.76 3kk9A1 LEU 220 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.57 3kk9A1 TYR 221 H -0.10 0.87 -0.16 -0.55 8.29 8.35 3kk9A1 TYR 221 HA -0.07 0.00 0.29 -0.75 4.56 4.03 3kk9A1 TYR 221 HB2 -0.04 0.08 0.14 -0.04 3.06 3.19 3kk9A1 TYR 221 HB3 -0.04 -0.04 -0.03 -0.04 2.98 2.83 3kk9A1 TYR 221 HD2 -0.06 -0.02 -0.16 -0.04 7.15 6.87 3kk9A1 TYR 221 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 3kk9A1 ALA 222 H 0.08 0.73 0.01 -0.55 8.40 8.67 3kk9A1 ALA 222 HA 0.03 -0.01 0.45 -0.75 4.34 4.06 3kk9A1 ALA 222 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 3kk9A1 GLN 223 H 0.04 0.73 -0.11 -0.55 8.47 8.58 3kk9A1 GLN 223 HA 0.08 -0.03 0.43 -0.75 4.36 4.08 3kk9A1 GLN 223 HB2 0.13 0.16 0.18 -0.04 2.15 2.58 3kk9A1 GLN 223 HB3 0.26 0.11 0.12 -0.04 2.02 2.47 3kk9A1 GLN 223 HG2 0.09 -0.08 0.04 -0.04 2.40 2.41 3kk9A1 GLN 223 HG3 0.06 0.22 0.08 -0.04 2.39 2.71 3kk9A1 GLN 223 HE21 0.06 -0.01 0.01 -0.04 6.97 6.98 3kk9A1 GLN 223 HE22 0.04 -0.08 -0.05 -0.04 7.69 7.56 3kk9A1 ILE 224 H -0.10 0.47 -0.10 -0.55 8.25 7.98 3kk9A1 ILE 224 HA -1.05 0.04 0.34 -0.75 4.18 2.76 3kk9A1 ILE 224 HB -0.18 0.00 0.06 -0.04 1.89 1.73 3kk9A1 ILE 224 HG12 -0.47 -0.05 -0.06 -0.04 1.49 0.88 3kk9A1 ILE 224 HG13 -0.03 0.32 -0.06 -0.04 1.21 1.40 3kk9A1 ILE 224 HG23 -0.27 0.01 -0.27 -0.04 0.93 0.36 3kk9A1 ILE 224 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 3kk9A1 LYS 225 H -0.12 0.61 -0.04 -0.55 8.42 8.32 3kk9A1 LYS 225 HA -0.20 -0.05 0.42 -0.75 4.32 3.74 3kk9A1 LYS 225 HB2 -0.05 0.12 0.12 -0.04 1.87 2.02 3kk9A1 LYS 225 HB3 -0.07 -0.05 -0.02 -0.04 1.79 1.61 3kk9A1 LYS 225 HG2 -0.16 -0.09 0.06 -0.04 1.46 1.23 3kk9A1 LYS 225 HG3 -0.15 0.03 0.04 -0.04 1.46 1.34 3kk9A1 LYS 225 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.48 3kk9A1 LYS 225 HD3 -0.08 -0.07 -0.27 -0.04 1.68 1.23 3kk9A1 LYS 225 HE2 -0.02 -0.07 -0.16 -0.04 2.99 2.71 3kk9A1 LYS 225 HE3 -0.00 0.16 -0.21 -0.04 2.99 2.90 3kk9A1 ALA 226 H -0.01 0.49 -0.32 -0.55 8.40 8.01 3kk9A1 ALA 226 HA 0.02 -0.03 0.47 -0.75 4.34 4.05 3kk9A1 ALA 226 HB3 0.05 -0.02 0.09 -0.04 1.41 1.48 3kk9A1 GLY 227 H 0.09 0.40 -0.24 -0.55 8.43 8.14 3kk9A1 GLY 227 HA2 0.48 0.06 0.28 -0.51 4.01 4.32 3kk9A1 GLY 227 HA3 0.28 0.05 0.77 -0.51 4.01 4.60 3kk9A1 ALA 228 H 0.34 0.73 0.16 -0.55 8.40 9.10 3kk9A1 ALA 228 HA 0.12 0.13 0.44 -0.75 4.34 4.28 3kk9A1 ALA 228 HB3 0.14 -0.05 0.10 -0.04 1.41 1.57 3kk9A1 TYR 229 H -0.14 0.46 0.30 -0.55 8.29 8.36 3kk9A1 TYR 229 HA -0.24 0.17 0.59 -0.75 4.56 4.32 3kk9A1 TYR 229 HB2 -0.77 -0.01 0.20 -0.04 3.06 2.44 3kk9A1 TYR 229 HB3 -1.22 -0.00 -0.24 -0.04 2.98 1.48 3kk9A1 TYR 229 HD2 -0.30 0.03 -0.22 -0.04 7.15 6.62 3kk9A1 TYR 229 HE2 -0.20 0.02 -0.06 -0.04 6.85 6.57 3kk9A1 ASP 230 H -0.25 0.31 0.20 -0.55 8.40 8.11 3kk9A1 ASP 230 HA -0.94 0.13 0.46 -0.75 4.63 3.53 3kk9A1 ASP 230 HB2 -0.30 -0.20 0.11 -0.04 2.71 2.28 3kk9A1 ASP 230 HB3 -0.33 0.15 -0.01 -0.04 2.70 2.46 3kk9A1 TYR 231 H -0.36 0.14 0.00 -0.55 8.29 7.52 3kk9A1 TYR 231 HA -1.28 0.25 0.87 -0.75 4.56 3.64 3kk9A1 TYR 231 HB2 -0.23 -0.04 0.16 -0.04 3.06 2.91 3kk9A1 TYR 231 HB3 -0.34 0.05 0.09 -0.04 2.98 2.74 3kk9A1 TYR 231 HD2 -1.22 0.07 0.02 -0.04 7.15 5.98 3kk9A1 TYR 231 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.54 3kk9A1 PRO 232 HA 0.07 -0.01 0.39 -0.51 4.44 4.37 3kk9A1 PRO 232 HB2 0.24 0.02 -0.06 -0.04 2.28 2.45 3kk9A1 PRO 232 HB3 0.09 0.03 0.04 -0.04 2.02 2.14 3kk9A1 PRO 232 HG2 0.27 0.10 -0.02 -0.04 2.03 2.33 3kk9A1 PRO 232 HG3 0.07 0.01 -0.05 -0.04 2.03 2.01 3kk9A1 PRO 232 HD2 0.08 0.15 0.07 -0.04 3.68 3.93 3kk9A1 PRO 232 HD3 -0.12 0.15 -0.59 -0.04 3.65 3.04 3kk9A1 SER 233 H 0.09 0.09 0.15 -0.55 8.46 8.24 3kk9A1 SER 233 HA 0.14 0.09 0.51 -0.75 4.49 4.48 3kk9A1 SER 233 HB2 0.05 -0.01 0.04 -0.04 3.95 3.99 3kk9A1 SER 233 HB3 0.06 -0.00 0.09 -0.04 3.93 4.03 3kk9A1 PRO 234 HA 0.05 0.05 0.36 -0.51 4.44 4.40 3kk9A1 PRO 234 HB2 0.00 0.07 -0.06 -0.04 2.28 2.25 3kk9A1 PRO 234 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3kk9A1 PRO 234 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 3kk9A1 PRO 234 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 3kk9A1 PRO 234 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 3kk9A1 PRO 234 HD3 0.02 0.22 0.51 -0.04 3.65 4.36 3kk9A1 GLU 235 H 0.01 0.22 -0.01 -0.55 8.60 8.26 3kk9A1 GLU 235 HA -0.14 0.03 0.37 -0.75 4.29 3.79 3kk9A1 GLU 235 HB2 -0.45 0.10 0.04 -0.04 2.09 1.74 3kk9A1 GLU 235 HB3 -0.16 0.02 0.11 -0.04 1.99 1.93 3kk9A1 GLU 235 HG2 0.30 -0.17 0.05 -0.04 2.34 2.47 3kk9A1 GLU 235 HG3 0.19 0.08 -0.02 -0.04 2.34 2.55 3kk9A1 TRP 236 H 0.26 0.40 -0.13 -0.55 7.97 7.96 3kk9A1 TRP 236 HA -0.11 0.01 0.22 -0.75 4.62 3.98 3kk9A1 TRP 236 HB2 0.04 0.21 -0.31 -0.04 3.23 3.13 3kk9A1 TRP 236 HB3 -0.04 -0.03 0.08 -0.04 3.23 3.21 3kk9A1 TRP 236 HD1 0.09 0.21 -0.01 -0.04 7.22 7.47 3kk9A1 TRP 236 HE1 -0.22 0.03 -0.03 -0.04 10.20 9.94 3kk9A1 TRP 236 HE3 -0.48 -0.02 0.00 -0.04 7.59 7.05 3kk9A1 TRP 236 HZ2 -2.11 0.08 -0.01 -0.04 7.44 5.36 3kk9A1 TRP 236 HZ3 -0.55 -0.07 -0.09 -0.04 7.13 6.37 3kk9A1 TRP 236 HH2 -0.53 -0.04 0.01 -0.04 7.19 6.59 3kk9A1 ASP 237 H 0.05 0.85 -0.61 -0.55 8.40 8.14 3kk9A1 ASP 237 HA 0.08 0.08 0.53 -0.75 4.63 4.57 3kk9A1 ASP 237 HB2 0.03 0.08 0.15 -0.04 2.71 2.92 3kk9A1 ASP 237 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 3kk9A1 THR 238 H -0.02 0.37 0.14 -0.55 8.28 8.22 3kk9A1 THR 238 HA 0.01 0.14 0.69 -0.75 4.39 4.47 3kk9A1 THR 238 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 3kk9A1 THR 238 HG23 0.00 -0.02 0.00 -0.04 1.22 1.17 3kk9A1 VAL 239 H -0.02 0.15 -0.51 -0.55 8.24 7.31 3kk9A1 VAL 239 HA -0.03 -0.02 0.64 -0.75 4.13 3.97 3kk9A1 VAL 239 HB 0.03 0.16 0.04 -0.04 2.12 2.30 3kk9A1 VAL 239 HG13 -0.08 0.04 -0.09 -0.04 0.97 0.80 3kk9A1 VAL 239 HG23 -0.45 0.01 -0.06 -0.04 0.95 0.41 3kk9A1 THR 240 H 0.05 0.03 0.15 -0.55 8.28 7.96 3kk9A1 THR 240 HA 0.03 0.18 0.34 -0.75 4.39 4.19 3kk9A1 THR 240 HB 0.07 -0.03 0.18 -0.04 4.32 4.49 3kk9A1 THR 240 HG23 0.12 0.03 0.09 -0.04 1.22 1.43 3kk9A1 PRO 241 HA -0.05 0.19 0.70 -0.51 4.44 4.77 3kk9A1 PRO 241 HB2 -0.01 0.02 0.04 -0.04 2.28 2.30 3kk9A1 PRO 241 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 3kk9A1 PRO 241 HG2 0.01 0.06 0.10 -0.04 2.03 2.17 3kk9A1 PRO 241 HG3 0.01 0.14 0.09 -0.04 2.03 2.23 3kk9A1 PRO 241 HD2 0.03 0.01 0.26 -0.04 3.68 3.93 3kk9A1 PRO 241 HD3 0.02 0.21 0.23 -0.04 3.65 4.08 3kk9A1 GLU 242 H -0.02 0.20 0.03 -0.55 8.60 8.27 3kk9A1 GLU 242 HA -0.08 0.10 0.33 -0.75 4.29 3.88 3kk9A1 GLU 242 HB2 0.12 0.01 0.01 -0.04 2.09 2.19 3kk9A1 GLU 242 HB3 0.07 -0.01 0.06 -0.04 1.99 2.08 3kk9A1 GLU 242 HG2 0.11 0.04 0.01 -0.04 2.34 2.46 3kk9A1 GLU 242 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 3kk9A1 ALA 243 H -0.30 0.05 -0.73 -0.55 8.40 6.88 3kk9A1 ALA 243 HA -1.39 0.14 0.61 -0.75 4.34 2.95 3kk9A1 ALA 243 HB3 -0.43 0.05 -0.03 -0.04 1.41 0.95 3kk9A1 LYS 244 H -0.22 0.20 -0.17 -0.55 8.42 7.68 3kk9A1 LYS 244 HA -0.26 0.10 0.49 -0.75 4.32 3.90 3kk9A1 LYS 244 HB2 -0.12 -0.01 0.24 -0.04 1.87 1.94 3kk9A1 LYS 244 HB3 -0.17 0.00 -0.00 -0.04 1.79 1.58 3kk9A1 LYS 244 HG2 -0.93 -0.01 0.00 -0.04 1.46 0.48 3kk9A1 LYS 244 HG3 -0.19 0.12 0.05 -0.04 1.46 1.40 3kk9A1 LYS 244 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 3kk9A1 LYS 244 HD3 -0.13 -0.07 0.01 -0.04 1.68 1.46 3kk9A1 LYS 244 HE2 -0.15 -0.10 0.04 -0.04 2.99 2.74 3kk9A1 LYS 244 HE3 0.11 0.03 0.02 -0.04 2.99 3.11 3kk9A1 SER 245 H -0.08 0.72 0.13 -0.55 8.46 8.68 3kk9A1 SER 245 HA 0.01 0.04 0.37 -0.75 4.49 4.16 3kk9A1 SER 245 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 3kk9A1 SER 245 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 3kk9A1 LEU 246 H -0.18 0.22 -0.60 -0.55 8.37 7.26 3kk9A1 LEU 246 HA -0.05 -0.00 0.39 -0.75 4.35 3.93 3kk9A1 LEU 246 HB2 -0.18 0.05 0.10 -0.04 1.64 1.56 3kk9A1 LEU 246 HB3 -0.35 0.15 0.05 -0.04 1.64 1.44 3kk9A1 LEU 246 HG -0.09 -0.00 -0.28 -0.04 1.64 1.23 3kk9A1 LEU 246 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 3kk9A1 LEU 246 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 3kk9A1 ILE 247 H -0.12 0.42 -0.16 -0.55 8.25 7.84 3kk9A1 ILE 247 HA -0.08 -0.07 0.42 -0.75 4.18 3.70 3kk9A1 ILE 247 HB 0.12 0.15 0.16 -0.04 1.89 2.28 3kk9A1 ILE 247 HG12 -0.04 -0.11 0.06 -0.04 1.49 1.36 3kk9A1 ILE 247 HG13 -0.11 0.46 0.20 -0.04 1.21 1.71 3kk9A1 ILE 247 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 3kk9A1 ILE 247 HD13 0.22 -0.03 -0.04 -0.04 0.88 0.99 3kk9A1 ASP 248 H 0.04 0.46 -0.37 -0.55 8.40 7.98 3kk9A1 ASP 248 HA 0.11 0.10 0.40 -0.75 4.63 4.48 3kk9A1 ASP 248 HB2 0.04 0.20 0.18 -0.04 2.71 3.10 3kk9A1 ASP 248 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 3kk9A1 SER 249 H 0.01 0.45 0.00 -0.55 8.46 8.38 3kk9A1 SER 249 HA 0.05 0.03 0.25 -0.75 4.49 4.06 3kk9A1 SER 249 HB2 0.04 -0.10 0.05 -0.04 3.95 3.90 3kk9A1 SER 249 HB3 0.03 -0.02 0.09 -0.04 3.93 3.98 3kk9A1 MET 250 H -0.03 0.40 -0.42 -0.55 8.47 7.87 3kk9A1 MET 250 HA 0.03 0.02 0.65 -0.75 4.52 4.47 3kk9A1 MET 250 HB2 -0.11 0.09 0.17 -0.04 2.15 2.25 3kk9A1 MET 250 HB3 -0.10 -0.04 0.06 -0.04 2.03 1.91 3kk9A1 MET 250 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.53 3kk9A1 MET 250 HG3 -0.02 0.09 -0.04 -0.04 2.56 2.54 3kk9A1 MET 250 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.94 3kk9A1 LEU 251 H -0.21 0.66 0.02 -0.55 8.37 8.29 3kk9A1 LEU 251 HA -1.14 0.04 0.64 -0.75 4.35 3.14 3kk9A1 LEU 251 HB2 -0.38 0.09 0.24 -0.04 1.64 1.54 3kk9A1 LEU 251 HB3 -0.74 -0.06 0.14 -0.04 1.64 0.93 3kk9A1 LEU 251 HG -0.51 0.03 0.08 -0.04 1.64 1.19 3kk9A1 LEU 251 HD13 -1.00 -0.02 -0.09 -0.04 0.93 -0.22 3kk9A1 LEU 251 HD23 -1.29 -0.04 -0.03 -0.04 0.89 -0.52 3kk9A1 THR 252 H 0.26 0.49 -0.54 -0.55 8.28 7.94 3kk9A1 THR 252 HA 0.23 0.11 0.81 -0.75 4.39 4.79 3kk9A1 THR 252 HB 0.17 0.06 0.01 -0.04 4.32 4.51 3kk9A1 THR 252 HG23 0.13 -0.05 -0.45 -0.04 1.22 0.80 3kk9A1 VAL 253 H 0.25 0.18 0.07 -0.55 8.24 8.19 3kk9A1 VAL 253 HA -0.01 0.07 0.27 -0.75 4.13 3.71 3kk9A1 VAL 253 HB 0.07 -0.09 0.09 -0.04 2.12 2.15 3kk9A1 VAL 253 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.84 3kk9A1 VAL 253 HG23 0.22 0.07 -0.04 -0.04 0.95 1.16 3kk9A1 ASN 254 H 0.08 0.09 -0.10 -0.55 8.53 8.05 3kk9A1 ASN 254 HA 0.01 0.15 0.73 -0.75 4.76 4.90 3kk9A1 ASN 254 HB2 0.03 0.06 0.09 -0.04 2.88 3.03 3kk9A1 ASN 254 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 3kk9A1 ASN 254 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3kk9A1 ASN 254 HD22 0.03 0.05 0.00 -0.04 7.74 7.78 3kk9A1 PRO 255 HA 0.09 0.18 0.31 -0.51 4.44 4.52 3kk9A1 PRO 255 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 3kk9A1 PRO 255 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 3kk9A1 PRO 255 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 3kk9A1 PRO 255 HG3 -0.05 0.03 0.15 -0.04 2.03 2.13 3kk9A1 PRO 255 HD2 0.01 0.00 0.24 -0.04 3.68 3.90 3kk9A1 PRO 255 HD3 -0.02 0.54 0.58 -0.04 3.65 4.70 3kk9A1 LYS 256 H 0.04 0.07 -0.28 -0.55 8.42 7.70 3kk9A1 LYS 256 HA 0.05 0.08 0.43 -0.75 4.32 4.12 3kk9A1 LYS 256 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.83 3kk9A1 LYS 256 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 3kk9A1 LYS 256 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 3kk9A1 LYS 256 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 3kk9A1 LYS 256 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 3kk9A1 LYS 256 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 3kk9A1 LYS 256 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3kk9A1 LYS 256 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 3kk9A1 LYS 257 H 0.06 0.28 -0.34 -0.55 8.42 7.86 3kk9A1 LYS 257 HA 0.05 0.14 0.70 -0.75 4.32 4.46 3kk9A1 LYS 257 HB2 0.06 0.00 0.05 -0.04 1.87 1.94 3kk9A1 LYS 257 HB3 0.06 -0.01 0.07 -0.04 1.79 1.86 3kk9A1 LYS 257 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 3kk9A1 LYS 257 HG3 0.04 -0.09 -0.15 -0.04 1.46 1.22 3kk9A1 LYS 257 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.63 3kk9A1 LYS 257 HD3 0.04 0.02 -0.00 -0.04 1.68 1.69 3kk9A1 LYS 257 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3kk9A1 LYS 257 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 3kk9A1 ARG 258 H 0.09 0.09 -0.27 -0.55 8.46 7.81 3kk9A1 ARG 258 HA 0.11 0.12 0.61 -0.75 4.34 4.42 3kk9A1 ARG 258 HB2 0.17 0.07 0.04 -0.04 1.90 2.14 3kk9A1 ARG 258 HB3 0.13 -0.00 0.15 -0.04 1.80 2.04 3kk9A1 ARG 258 HG2 0.13 0.12 -0.03 -0.04 1.67 1.85 3kk9A1 ARG 258 HG3 0.15 0.17 0.28 -0.04 1.67 2.23 3kk9A1 ARG 258 HD2 0.21 -0.14 0.10 -0.04 3.22 3.34 3kk9A1 ARG 258 HD3 0.28 0.09 0.07 -0.04 3.22 3.61 3kk9A1 ILE 259 H 0.08 0.49 0.24 -0.55 8.25 8.51 3kk9A1 ILE 259 HA 0.07 0.05 0.41 -0.75 4.18 3.95 3kk9A1 ILE 259 HB 0.05 0.03 0.07 -0.04 1.89 2.00 3kk9A1 ILE 259 HG12 0.06 0.17 0.04 -0.04 1.49 1.71 3kk9A1 ILE 259 HG13 0.06 -0.04 0.06 -0.04 1.21 1.25 3kk9A1 ILE 259 HG23 0.05 0.06 -0.27 -0.04 0.93 0.72 3kk9A1 ILE 259 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.69 3kk9A1 THR 260 H 0.06 0.06 0.17 -0.55 8.28 8.03 3kk9A1 THR 260 HA 0.09 0.23 0.80 -0.75 4.39 4.76 3kk9A1 THR 260 HB 0.08 -0.08 0.14 -0.04 4.32 4.42 3kk9A1 THR 260 HG23 0.08 0.06 0.01 -0.04 1.22 1.34 3kk9A1 ALA 261 H 0.02 0.19 0.14 -0.55 8.40 8.21 3kk9A1 ALA 261 HA -0.00 0.12 0.43 -0.75 4.34 4.13 3kk9A1 ALA 261 HB3 -0.11 0.06 0.13 -0.04 1.41 1.44 3kk9A1 ASP 262 H 0.03 0.09 -0.07 -0.55 8.40 7.90 3kk9A1 ASP 262 HA 0.03 0.14 0.34 -0.75 4.63 4.39 3kk9A1 ASP 262 HB2 0.05 -0.06 0.05 -0.04 2.71 2.70 3kk9A1 ASP 262 HB3 0.04 0.08 -0.04 -0.04 2.70 2.74 3kk9A1 GLN 263 H 0.05 -0.01 -0.29 -0.55 8.47 7.67 3kk9A1 GLN 263 HA 0.05 0.11 0.43 -0.75 4.36 4.20 3kk9A1 GLN 263 HB2 0.06 -0.05 0.16 -0.04 2.15 2.28 3kk9A1 GLN 263 HB3 0.06 0.06 -0.03 -0.04 2.02 2.07 3kk9A1 GLN 263 HG2 0.06 0.06 0.05 -0.04 2.40 2.52 3kk9A1 GLN 263 HG3 0.05 -0.05 0.04 -0.04 2.39 2.39 3kk9A1 GLN 263 HE21 0.05 0.09 0.01 -0.04 6.97 7.08 3kk9A1 GLN 263 HE22 0.05 -0.02 0.03 -0.04 7.69 7.71 3kk9A1 ALA 264 H 0.05 0.57 -0.18 -0.55 8.40 8.29 3kk9A1 ALA 264 HA 0.06 -0.01 0.32 -0.75 4.34 3.97 3kk9A1 ALA 264 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3kk9A1 LEU 265 H 0.05 0.38 -0.48 -0.55 8.37 7.77 3kk9A1 LEU 265 HA 0.06 0.05 0.52 -0.75 4.35 4.23 3kk9A1 LEU 265 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 3kk9A1 LEU 265 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 3kk9A1 LEU 265 HG 0.03 0.02 -0.07 -0.04 1.64 1.58 3kk9A1 LEU 265 HD13 0.02 -0.04 -0.33 -0.04 0.93 0.54 3kk9A1 LEU 265 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 3kk9A1 LYS 266 H 0.07 0.35 -0.70 -0.55 8.42 7.59 3kk9A1 LYS 266 HA 0.06 0.14 0.81 -0.75 4.32 4.58 3kk9A1 LYS 266 HB2 0.07 0.21 0.13 -0.04 1.87 2.23 3kk9A1 LYS 266 HB3 0.06 -0.14 0.18 -0.04 1.79 1.86 3kk9A1 LYS 266 HG2 0.04 0.01 -0.14 -0.04 1.46 1.33 3kk9A1 LYS 266 HG3 0.05 0.30 -0.09 -0.04 1.46 1.68 3kk9A1 LYS 266 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.59 3kk9A1 LYS 266 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.57 3kk9A1 LYS 266 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 3kk9A1 LYS 266 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.86 3kk9A1 VAL 267 H 0.09 0.36 -0.09 -0.55 8.24 8.05 3kk9A1 VAL 267 HA 0.10 0.18 0.74 -0.75 4.13 4.40 3kk9A1 VAL 267 HB 0.16 0.09 0.18 -0.04 2.12 2.50 3kk9A1 VAL 267 HG13 0.14 -0.10 0.01 -0.04 0.97 0.98 3kk9A1 VAL 267 HG23 0.08 0.02 0.05 -0.04 0.95 1.05 3kk9A1 PRO 268 HA 0.07 0.03 0.40 -0.51 4.44 4.43 3kk9A1 PRO 268 HB2 0.11 0.01 0.21 -0.04 2.28 2.57 3kk9A1 PRO 268 HB3 0.07 0.05 0.14 -0.04 2.02 2.24 3kk9A1 PRO 268 HG2 0.08 0.09 0.19 -0.04 2.03 2.35 3kk9A1 PRO 268 HG3 0.08 0.12 0.05 -0.04 2.03 2.24 3kk9A1 PRO 268 HD2 0.11 0.07 0.27 -0.04 3.68 4.08 3kk9A1 PRO 268 HD3 0.10 0.32 0.37 -0.04 3.65 4.40 3kk9A1 TRP 269 H 0.29 0.16 -0.23 -0.55 7.97 7.65 3kk9A1 TRP 269 HA 0.02 0.03 0.40 -0.75 4.62 4.32 3kk9A1 TRP 269 HB2 0.02 -0.06 0.01 -0.04 3.23 3.16 3kk9A1 TRP 269 HB3 0.02 0.07 -0.08 -0.04 3.23 3.20 3kk9A1 TRP 269 HD1 0.01 -0.06 -0.08 -0.04 7.22 7.05 3kk9A1 TRP 269 HE1 -0.00 -0.07 -0.05 -0.04 10.20 10.04 3kk9A1 TRP 269 HE3 0.02 0.05 -0.28 -0.04 7.59 7.34 3kk9A1 TRP 269 HZ2 -0.01 -0.07 0.04 -0.04 7.44 7.36 3kk9A1 TRP 269 HZ3 0.01 0.03 -0.12 -0.04 7.13 7.01 3kk9A1 TRP 269 HH2 0.01 -0.01 -0.11 -0.04 7.19 7.03 3kk9A1 ILE 270 H 0.20 0.35 -0.45 -0.55 8.25 7.80 3kk9A1 ILE 270 HA -0.04 0.08 0.68 -0.75 4.18 4.15 3kk9A1 ILE 270 HB 0.11 0.21 0.09 -0.04 1.89 2.25 3kk9A1 ILE 270 HG12 0.33 -0.19 -0.06 -0.04 1.49 1.53 3kk9A1 ILE 270 HG13 0.16 0.24 0.09 -0.04 1.21 1.66 3kk9A1 ILE 270 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 3kk9A1 ILE 270 HD13 0.25 -0.02 -0.05 -0.04 0.88 1.01 3kk9A1 CYS 271 H 0.06 0.13 0.03 -0.55 8.50 8.17 3kk9A1 CYS 271 HA 0.01 0.11 0.42 -0.75 4.58 4.37 3kk9A1 CYS 271 HB2 0.04 -0.12 -0.01 -0.04 2.97 2.85 3kk9A1 CYS 271 HB3 0.03 -0.01 -0.04 -0.04 2.97 2.91 3kk9A1 ASN 272 H 0.02 0.42 0.17 -0.55 8.53 8.59 3kk9A1 ASN 272 HA -0.02 0.17 0.55 -0.75 4.76 4.71 3kk9A1 ASN 272 HB2 0.02 0.00 0.09 -0.04 2.88 2.95 3kk9A1 ASN 272 HB3 0.00 -0.03 0.06 -0.04 2.79 2.79 3kk9A1 ASN 272 HD21 0.04 0.03 -0.06 -0.04 7.03 6.99 3kk9A1 ASN 272 HD22 0.04 -0.02 0.09 -0.04 7.74 7.82 3kk9A1 ALA 279 HA 0.03 -0.06 0.14 -0.75 4.34 3.70 3kk9A1 ALA 279 HB3 0.04 -0.05 0.12 -0.04 1.41 1.48 3kk9A1 ILE 280 H 0.06 0.04 0.12 -0.55 8.25 7.92 3kk9A1 ILE 280 HA 0.18 0.13 0.76 -0.75 4.18 4.50 3kk9A1 ILE 280 HB 0.06 0.05 0.08 -0.04 1.89 2.04 3kk9A1 ILE 280 HG12 0.05 -0.06 0.13 -0.04 1.49 1.56 3kk9A1 ILE 280 HG13 0.05 0.03 -0.14 -0.04 1.21 1.11 3kk9A1 ILE 280 HG23 0.05 -0.01 0.02 -0.04 0.93 0.95 3kk9A1 ILE 280 HD13 0.03 -0.00 -0.00 -0.04 0.88 0.86 3kk9A1 HIS 281 H 0.24 0.20 0.19 -0.55 8.41 8.50 3kk9A1 HIS 281 HA 0.03 0.16 0.76 -0.75 4.63 4.82 3kk9A1 HIS 281 HB2 0.03 0.01 0.09 -0.04 3.26 3.35 3kk9A1 HIS 281 HB3 0.03 0.07 -0.18 -0.04 3.20 3.07 3kk9A1 HIS 281 HD2 0.03 0.05 -0.13 -0.04 6.97 6.87 3kk9A1 HIS 281 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 3kk9A1 ARG 282 H 0.08 0.23 0.13 -0.55 8.46 8.34 3kk9A1 ARG 282 HA -0.07 0.09 0.72 -0.75 4.34 4.32 3kk9A1 ARG 282 HB2 0.03 0.05 0.19 -0.04 1.90 2.12 3kk9A1 ARG 282 HB3 -0.00 0.03 -0.01 -0.04 1.80 1.78 3kk9A1 ARG 282 HG2 0.01 0.00 -0.03 -0.04 1.67 1.61 3kk9A1 ARG 282 HG3 0.03 -0.05 -0.02 -0.04 1.67 1.59 3kk9A1 ARG 282 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 3kk9A1 ARG 282 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 3kk9A1 GLN 283 H -0.14 0.18 0.20 -0.55 8.47 8.16 3kk9A1 GLN 283 HA -0.08 0.11 0.81 -0.75 4.36 4.45 3kk9A1 GLN 283 HB2 -0.11 -0.03 0.13 -0.04 2.15 2.11 3kk9A1 GLN 283 HB3 -0.06 0.12 0.01 -0.04 2.02 2.05 3kk9A1 GLN 283 HG2 -0.14 0.01 -0.03 -0.04 2.40 2.20 3kk9A1 GLN 283 HG3 -0.62 -0.01 -0.15 -0.04 2.39 1.57 3kk9A1 GLN 283 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3kk9A1 GLN 283 HE22 -0.23 0.01 0.02 -0.04 7.69 7.44 3kk9A1 ASP 284 H 0.01 0.13 0.09 -0.55 8.40 8.08 3kk9A1 ASP 284 HA 0.01 0.15 0.42 -0.75 4.63 4.45 3kk9A1 ASP 284 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 3kk9A1 ASP 284 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3kk9A1 VAL 286 HA 0.02 -0.10 0.17 -0.75 4.13 3.46 3kk9A1 VAL 286 HB 0.01 -0.03 0.18 -0.04 2.12 2.24 3kk9A1 VAL 286 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 3kk9A1 VAL 286 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 3kk9A1 ASP 287 H 0.01 0.16 0.13 -0.55 8.40 8.15 3kk9A1 ASP 287 HA 0.01 0.18 0.96 -0.75 4.63 5.03 3kk9A1 ASP 287 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 3kk9A1 ASP 287 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 3kk9A1 CYS 288 H 0.01 0.18 0.04 -0.55 8.50 8.19 3kk9A1 CYS 288 HA 0.01 0.27 0.74 -0.75 4.58 4.84 3kk9A1 CYS 288 HB2 0.01 0.00 0.05 -0.04 2.97 2.99 3kk9A1 CYS 288 HB3 0.01 0.01 0.05 -0.04 2.97 3.00