============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 3 0.900 -51.335 -30.977 -61.211 -99.200 -91.000 PHE 4 1.000 -43.927 -34.573 -57.036 -99.200 -91.000 PHE 10 1.000 -37.622 -29.608 -71.142 -99.200 -91.000 TYR 15 0.840 -41.433 -31.855 -68.646 -99.200 -91.000 TRP 60 1.040 -26.651 -21.728 -75.502 -99.200 -91.000 TRP6 60 1.020 -28.419 -20.365 -74.703 -99.200 -91.000 PHE 75 1.000 -33.914 -21.968 -66.117 -99.200 -91.000 HIS 84 0.900 -46.179 -21.264 -56.598 -99.200 -91.000 PHE 111 1.000 -24.847 -21.733 -56.722 -99.200 -91.000 TYR 114 0.840 -20.338 -15.172 -59.920 -99.200 -91.000 TYR 137 0.840 -5.403 -11.091 -82.267 -99.200 -91.000 HIS 139 0.900 -10.125 -14.927 -80.629 -99.200 -91.000 TRP 152 1.040 -28.154 -38.155 -51.753 -99.200 -91.000 TRP6 152 1.020 -28.069 -37.538 -49.470 -99.200 -91.000 PHE 154 1.000 -28.232 -27.833 -49.353 -99.200 -91.000 TYR 238 0.840 -9.307 -37.524 -62.820 -99.200 -91.000 TYR 244 0.840 -14.044 -40.656 -76.866 -99.200 -91.000 TRP 275 1.040 -28.248 -23.127 -36.159 -99.200 -91.000 TRP6 275 1.020 -30.297 -24.196 -36.682 -99.200 -91.000 PHE 278 1.000 -25.870 -31.501 -34.443 -99.200 -91.000 TYR 292 0.840 -9.574 -31.267 -33.955 -99.200 -91.000 HIS 294 0.900 -6.109 -23.737 -25.477 -99.200 -91.000 TYR 298 0.840 -13.999 -30.555 -23.013 -99.200 -91.000 PHE 301 1.000 -17.791 -25.135 -27.468 -99.200 -91.000 PHE 305 1.000 -21.957 -27.798 -29.548 -99.200 -91.000 HIS 338 0.900 -19.915 -49.625 -39.220 -99.200 -91.000 HIS 341 0.900 -24.175 -49.076 -32.330 -99.200 -91.000 TRP 358 1.040 -38.134 -39.381 -39.051 -99.200 -91.000 TRP6 358 1.020 -38.460 -37.057 -39.328 -99.200 -91.000 TYR 359 0.840 -28.330 -41.781 -35.467 -99.200 -91.000 HIS 375 0.900 -8.513 -39.841 -38.337 -99.200 -91.000 PHE 379 1.000 -23.612 -35.647 -46.906 -99.200 -91.000 PHE 397 1.000 -4.457 -33.515 -32.273 -99.200 -91.000 TYR 403 0.840 -13.082 -37.090 -47.024 -99.200 -91.000 TYR 408 0.840 -16.309 -24.176 -41.239 -99.200 -91.000 HIS 410 0.900 -15.765 -18.787 -33.945 -99.200 -91.000 PHE 414 1.000 -1.787 -9.921 -37.847 -99.200 -91.000 TYR 430 0.840 -15.741 -21.168 -44.729 -99.200 -91.000 HIS 439 0.900 -24.160 -18.117 -55.394 -99.200 -91.000 PHE 442 1.000 -11.673 -22.289 -57.359 -99.200 -91.000 HIS 443 0.900 -17.446 -25.625 -51.844 -99.200 -91.000 TRP 446 1.040 -6.395 -27.157 -51.214 -99.200 -91.000 TRP6 446 1.020 -4.425 -26.565 -50.053 -99.200 -91.000 PHE 451 1.000 -8.712 -32.780 -61.323 -99.200 -91.000 PHE 458 1.000 -9.033 -18.215 -59.898 -99.200 -91.000 TYR 463 0.840 -18.972 -24.800 -66.171 -99.200 -91.000 TYR 470 0.840 1.228 -18.084 -81.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2wA1 ASP 5 HA 0.02 -0.03 0.20 -0.75 4.63 4.06 3k2wA1 ASP 5 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 3k2wA1 ASP 5 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 3k2wA1 LEU 6 H -0.03 0.19 0.13 -0.55 8.37 8.11 3k2wA1 LEU 6 HA -0.10 0.12 0.73 -0.75 4.35 4.35 3k2wA1 LEU 6 HB2 -0.74 -0.01 0.09 -0.04 1.64 0.94 3k2wA1 LEU 6 HB3 -0.59 -0.03 -0.01 -0.04 1.64 0.97 3k2wA1 LEU 6 HG -0.08 -0.02 -0.10 -0.04 1.64 1.40 3k2wA1 LEU 6 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3k2wA1 LEU 6 HD23 -0.14 0.02 0.01 -0.04 0.89 0.73 3k2wA1 HIS 7 H 0.01 0.14 0.10 -0.55 8.41 8.12 3k2wA1 HIS 7 HA -0.07 0.18 0.59 -0.75 4.63 4.58 3k2wA1 HIS 7 HB2 -0.11 -0.04 0.18 -0.04 3.26 3.25 3k2wA1 HIS 7 HB3 -0.08 0.03 0.18 -0.04 3.20 3.29 3k2wA1 HIS 7 HD2 -0.06 0.07 -0.04 -0.04 6.97 6.89 3k2wA1 HIS 7 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 3k2wA1 PHE 8 H -0.12 0.43 -0.09 -0.55 8.34 8.01 3k2wA1 PHE 8 HA -0.01 -0.04 0.22 -0.75 4.62 4.03 3k2wA1 PHE 8 HB2 -0.03 0.07 0.07 -0.04 3.15 3.22 3k2wA1 PHE 8 HB3 -0.02 -0.05 -0.13 -0.04 3.06 2.82 3k2wA1 PHE 8 HD2 -0.01 0.05 0.01 -0.04 7.28 7.29 3k2wA1 PHE 8 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.30 3k2wA1 PHE 8 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 3k2wA1 LYS 9 H 0.14 0.10 0.04 -0.55 8.42 8.14 3k2wA1 LYS 9 HA -0.09 0.20 0.78 -0.75 4.32 4.45 3k2wA1 LYS 9 HB2 0.04 -0.07 0.10 -0.04 1.87 1.89 3k2wA1 LYS 9 HB3 -0.19 0.04 0.01 -0.04 1.79 1.61 3k2wA1 LYS 9 HG2 -0.12 -0.02 -0.04 -0.04 1.46 1.24 3k2wA1 LYS 9 HG3 -0.24 0.02 -0.10 -0.04 1.46 1.10 3k2wA1 LYS 9 HD2 -1.51 -0.02 -0.02 -0.04 1.69 0.11 3k2wA1 LYS 9 HD3 -0.36 0.10 -0.01 -0.04 1.68 1.37 3k2wA1 LYS 9 HE2 -0.36 -0.09 0.01 -0.04 2.99 2.51 3k2wA1 LYS 9 HE3 -0.29 0.02 -0.00 -0.04 2.99 2.67 3k2wA1 ASN 10 H 0.02 0.34 -0.09 -0.55 8.53 8.26 3k2wA1 ASN 10 HA 0.02 0.05 0.60 -0.75 4.76 4.68 3k2wA1 ASN 10 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 3k2wA1 ASN 10 HB3 0.00 0.04 0.02 -0.04 2.79 2.80 3k2wA1 ASN 10 HD21 0.04 0.07 0.08 -0.04 7.03 7.18 3k2wA1 ASN 10 HD22 0.05 0.10 0.02 -0.04 7.74 7.87 3k2wA1 LYS 11 H 0.01 0.84 0.54 -0.55 8.42 9.26 3k2wA1 LYS 11 HA 0.02 -0.11 0.34 -0.75 4.32 3.81 3k2wA1 LYS 11 HB2 0.02 0.13 -0.17 -0.04 1.87 1.80 3k2wA1 LYS 11 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 3k2wA1 LYS 11 HG2 0.00 -0.04 -0.15 -0.04 1.46 1.23 3k2wA1 LYS 11 HG3 0.00 -0.00 -0.11 -0.04 1.46 1.30 3k2wA1 LYS 11 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 3k2wA1 LYS 11 HD3 0.01 0.02 -0.07 -0.04 1.68 1.59 3k2wA1 LYS 11 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.86 3k2wA1 LYS 11 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.84 3k2wA1 VAL 12 H 0.07 0.18 -0.15 -0.55 8.24 7.80 3k2wA1 VAL 12 HA 0.08 0.14 1.00 -0.75 4.13 4.60 3k2wA1 VAL 12 HB 0.29 0.12 -0.00 -0.04 2.12 2.48 3k2wA1 VAL 12 HG13 0.10 0.01 -0.35 -0.04 0.97 0.68 3k2wA1 VAL 12 HG23 0.08 0.02 -0.33 -0.04 0.95 0.67 3k2wA1 ASN 13 H 0.10 0.76 0.39 -0.55 8.53 9.23 3k2wA1 ASN 13 HA 0.13 0.12 0.85 -0.75 4.76 5.10 3k2wA1 ASN 13 HB2 0.03 0.05 0.02 -0.04 2.88 2.94 3k2wA1 ASN 13 HB3 0.04 0.11 0.17 -0.04 2.79 3.07 3k2wA1 ASN 13 HD21 0.02 -0.13 -0.00 -0.04 7.03 6.88 3k2wA1 ASN 13 HD22 0.02 0.11 -0.10 -0.04 7.74 7.73 3k2wA1 PHE 14 H 0.15 0.79 0.36 -0.55 8.34 9.08 3k2wA1 PHE 14 HA -0.26 0.28 0.99 -0.75 4.62 4.87 3k2wA1 PHE 14 HB2 -0.42 0.05 0.03 -0.04 3.15 2.77 3k2wA1 PHE 14 HB3 -0.16 -0.13 0.27 -0.04 3.06 3.00 3k2wA1 PHE 14 HD2 -0.84 -0.03 -0.14 -0.04 7.28 6.23 3k2wA1 PHE 14 HE2 -0.26 0.14 -0.17 -0.04 7.38 7.05 3k2wA1 PHE 14 HZ -0.17 0.10 -0.07 -0.04 7.32 7.14 3k2wA1 ILE 15 H -0.48 0.84 0.22 -0.55 8.25 8.28 3k2wA1 ILE 15 HA -0.25 0.10 0.97 -0.75 4.18 4.24 3k2wA1 ILE 15 HB -0.14 0.05 -0.00 -0.04 1.89 1.76 3k2wA1 ILE 15 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 3k2wA1 ILE 15 HG13 -0.06 -0.08 -0.66 -0.04 1.21 0.36 3k2wA1 ILE 15 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.62 3k2wA1 ILE 15 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 3k2wA1 GLY 16 H -0.26 0.19 0.10 -0.55 8.43 7.92 3k2wA1 GLY 16 HA2 -0.18 0.06 0.19 -0.51 4.01 3.57 3k2wA1 GLY 16 HA3 -0.18 0.12 0.30 -0.51 4.01 3.74 3k2wA1 GLY 17 H -0.74 0.06 -0.30 -0.55 8.43 6.90 3k2wA1 GLY 17 HA2 -0.22 0.05 0.24 -0.51 4.01 3.57 3k2wA1 GLY 17 HA3 -0.18 0.18 0.56 -0.51 4.01 4.07 3k2wA1 GLN 18 H -0.58 0.36 -0.42 -0.55 8.47 7.28 3k2wA1 GLN 18 HA -0.10 0.16 0.88 -0.75 4.36 4.54 3k2wA1 GLN 18 HB2 -0.16 0.05 -0.03 -0.04 2.15 1.97 3k2wA1 GLN 18 HB3 -0.05 0.08 -0.07 -0.04 2.02 1.94 3k2wA1 GLN 18 HG2 -0.13 0.05 -0.25 -0.04 2.40 2.03 3k2wA1 GLN 18 HG3 -0.06 -0.01 -0.07 -0.04 2.39 2.20 3k2wA1 GLN 18 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 3k2wA1 GLN 18 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 3k2wA1 TYR 19 H 0.18 0.15 0.14 -0.55 8.29 8.20 3k2wA1 TYR 19 HA 0.11 0.22 0.95 -0.75 4.56 5.09 3k2wA1 TYR 19 HB2 0.09 -0.03 0.18 -0.04 3.06 3.27 3k2wA1 TYR 19 HB3 0.09 0.05 0.01 -0.04 2.98 3.08 3k2wA1 TYR 19 HD2 0.16 0.05 -0.07 -0.04 7.15 7.25 3k2wA1 TYR 19 HE2 0.07 0.01 -0.06 -0.04 6.85 6.83 3k2wA1 VAL 20 H 0.08 0.65 0.39 -0.55 8.24 8.81 3k2wA1 VAL 20 HA 0.05 0.20 0.89 -0.75 4.13 4.52 3k2wA1 VAL 20 HB -0.00 0.09 0.07 -0.04 2.12 2.24 3k2wA1 VAL 20 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.69 3k2wA1 VAL 20 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.77 3k2wA1 PRO 21 HA 0.05 0.17 0.93 -0.51 4.44 5.07 3k2wA1 PRO 21 HB2 0.02 0.05 0.07 -0.04 2.28 2.39 3k2wA1 PRO 21 HB3 0.03 0.08 0.16 -0.04 2.02 2.24 3k2wA1 PRO 21 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 3k2wA1 PRO 21 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 3k2wA1 PRO 21 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 3k2wA1 PRO 21 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 3k2wA1 SER 22 H 0.03 0.17 0.15 -0.55 8.46 8.25 3k2wA1 SER 22 HA 0.01 0.01 0.49 -0.75 4.49 4.25 3k2wA1 SER 22 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 3k2wA1 SER 22 HB3 0.01 0.31 0.13 -0.04 3.93 4.34 3k2wA1 ASN 23 H 0.01 -0.04 0.16 -0.55 8.53 8.11 3k2wA1 ASN 23 HA 0.00 0.29 0.71 -0.75 4.76 5.00 3k2wA1 ASN 23 HB2 0.00 -0.22 0.05 -0.04 2.88 2.68 3k2wA1 ASN 23 HB3 0.00 0.04 0.07 -0.04 2.79 2.86 3k2wA1 ASN 23 HD21 -0.01 0.14 -0.15 -0.04 7.03 6.97 3k2wA1 ASN 23 HD22 -0.00 -0.22 -0.19 -0.04 7.74 7.28 3k2wA1 GLU 24 H 0.01 -0.00 -0.06 -0.55 8.60 8.00 3k2wA1 GLU 24 HA 0.00 0.24 0.78 -0.75 4.29 4.56 3k2wA1 GLU 24 HB2 0.01 -0.11 0.01 -0.04 2.09 1.95 3k2wA1 GLU 24 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.92 3k2wA1 GLU 24 HG2 0.00 0.11 0.04 -0.04 2.34 2.46 3k2wA1 GLU 24 HG3 0.00 -0.02 -0.35 -0.04 2.34 1.94 3k2wA1 SER 25 H 0.00 0.19 0.07 -0.55 8.46 8.18 3k2wA1 SER 25 HA 0.01 0.14 0.23 -0.75 4.49 4.11 3k2wA1 SER 25 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 3k2wA1 SER 25 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 3k2wA1 ASP 26 H 0.00 -0.08 -0.47 -0.55 8.40 7.31 3k2wA1 ASP 26 HA 0.00 0.10 0.41 -0.75 4.63 4.38 3k2wA1 ASP 26 HB2 0.00 -0.04 0.04 -0.04 2.71 2.68 3k2wA1 ASP 26 HB3 0.00 -0.10 -0.03 -0.04 2.70 2.53 3k2wA1 THR 27 H -0.00 0.20 0.22 -0.55 8.28 8.15 3k2wA1 THR 27 HA 0.00 0.08 1.08 -0.75 4.39 4.79 3k2wA1 THR 27 HB -0.01 0.08 -0.03 -0.04 4.32 4.32 3k2wA1 THR 27 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 3k2wA1 ILE 28 H -0.01 1.03 0.29 -0.55 8.25 9.01 3k2wA1 ILE 28 HA -0.01 0.11 0.83 -0.75 4.18 4.35 3k2wA1 ILE 28 HB -0.01 0.02 0.01 -0.04 1.89 1.88 3k2wA1 ILE 28 HG12 -0.00 0.06 -0.09 -0.04 1.49 1.42 3k2wA1 ILE 28 HG13 0.00 -0.07 -0.38 -0.04 1.21 0.72 3k2wA1 ILE 28 HG23 -0.02 0.03 -0.01 -0.04 0.93 0.89 3k2wA1 ILE 28 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 3k2wA1 ASP 29 H -0.03 0.13 0.17 -0.55 8.40 8.13 3k2wA1 ASP 29 HA -0.05 0.15 0.89 -0.75 4.63 4.87 3k2wA1 ASP 29 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 3k2wA1 ASP 29 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 3k2wA1 ILE 30 H -0.09 1.00 0.48 -0.55 8.25 9.10 3k2wA1 ILE 30 HA -0.08 0.21 1.15 -0.75 4.18 4.72 3k2wA1 ILE 30 HB -0.17 -0.17 0.07 -0.04 1.89 1.59 3k2wA1 ILE 30 HG12 -0.06 0.04 -0.07 -0.04 1.49 1.35 3k2wA1 ILE 30 HG13 -0.06 0.13 -0.25 -0.04 1.21 0.99 3k2wA1 ILE 30 HG23 -0.10 0.04 0.01 -0.04 0.93 0.83 3k2wA1 ILE 30 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.54 3k2wA1 LEU 31 H -0.08 0.22 0.28 -0.55 8.37 8.24 3k2wA1 LEU 31 HA -0.06 0.25 0.79 -0.75 4.35 4.57 3k2wA1 LEU 31 HB2 -0.08 -0.06 0.13 -0.04 1.64 1.59 3k2wA1 LEU 31 HB3 -0.07 0.13 -0.06 -0.04 1.64 1.60 3k2wA1 LEU 31 HG -0.04 0.21 -0.06 -0.04 1.64 1.71 3k2wA1 LEU 31 HD13 -0.05 0.00 -0.24 -0.04 0.93 0.60 3k2wA1 LEU 31 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 3k2wA1 SER 32 H -0.04 0.37 0.14 -0.55 8.46 8.38 3k2wA1 SER 32 HA -0.06 0.42 0.86 -0.75 4.49 4.96 3k2wA1 SER 32 HB2 -0.01 0.10 0.16 -0.04 3.95 4.15 3k2wA1 SER 32 HB3 -0.01 -0.31 0.27 -0.04 3.93 3.84 3k2wA1 PRO 33 HA -0.19 0.07 0.59 -0.51 4.44 4.41 3k2wA1 PRO 33 HB2 -0.32 0.10 -0.07 -0.04 2.28 1.96 3k2wA1 PRO 33 HB3 -0.24 0.13 0.17 -0.04 2.02 2.04 3k2wA1 PRO 33 HG2 -0.16 -0.05 -0.21 -0.04 2.03 1.57 3k2wA1 PRO 33 HG3 -0.15 0.07 -0.42 -0.04 2.03 1.48 3k2wA1 PRO 33 HD2 -0.08 0.32 0.23 -0.04 3.68 4.10 3k2wA1 PRO 33 HD3 -0.12 0.34 0.11 -0.04 3.65 3.93 3k2wA1 SER 34 H -0.07 0.02 -0.23 -0.55 8.46 7.63 3k2wA1 SER 34 HA -0.08 0.17 0.62 -0.75 4.49 4.45 3k2wA1 SER 34 HB2 0.06 -0.09 0.14 -0.04 3.95 4.03 3k2wA1 SER 34 HB3 0.22 -0.03 0.01 -0.04 3.93 4.09 3k2wA1 THR 35 H 0.05 -0.04 0.07 -0.55 8.28 7.82 3k2wA1 THR 35 HA 0.13 0.21 0.68 -0.75 4.39 4.65 3k2wA1 THR 35 HB 0.05 0.05 0.09 -0.04 4.32 4.47 3k2wA1 THR 35 HG23 0.07 0.01 0.03 -0.04 1.22 1.28 3k2wA1 GLY 36 H 0.01 -0.02 0.10 -0.55 8.43 7.98 3k2wA1 GLY 36 HA2 -0.01 0.17 0.36 -0.51 4.01 4.03 3k2wA1 GLY 36 HA3 0.02 0.26 0.82 -0.51 4.01 4.61 3k2wA1 LYS 37 H 0.01 -0.05 -0.09 -0.55 8.42 7.74 3k2wA1 LYS 37 HA -0.01 0.12 0.34 -0.75 4.32 4.01 3k2wA1 LYS 37 HB2 0.01 -0.07 0.05 -0.04 1.87 1.82 3k2wA1 LYS 37 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 3k2wA1 LYS 37 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 3k2wA1 LYS 37 HG3 0.02 0.04 -0.07 -0.04 1.46 1.40 3k2wA1 LYS 37 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 3k2wA1 LYS 37 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 3k2wA1 LYS 37 HE2 0.03 0.06 -0.01 -0.04 2.99 3.03 3k2wA1 LYS 37 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 3k2wA1 VAL 38 H -0.02 0.13 0.16 -0.55 8.24 7.96 3k2wA1 VAL 38 HA -0.05 0.19 0.73 -0.75 4.13 4.25 3k2wA1 VAL 38 HB -0.03 -0.02 0.18 -0.04 2.12 2.22 3k2wA1 VAL 38 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 3k2wA1 VAL 38 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 3k2wA1 ILE 39 H -0.10 0.74 0.44 -0.55 8.25 8.79 3k2wA1 ILE 39 HA -0.06 0.12 0.64 -0.75 4.18 4.13 3k2wA1 ILE 39 HB -0.32 -0.04 -0.06 -0.04 1.89 1.43 3k2wA1 ILE 39 HG12 -0.04 -0.08 -0.07 -0.04 1.49 1.27 3k2wA1 ILE 39 HG13 -0.09 0.20 0.11 -0.04 1.21 1.39 3k2wA1 ILE 39 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.87 3k2wA1 ILE 39 HD13 -0.07 -0.02 -0.38 -0.04 0.88 0.36 3k2wA1 GLY 40 H -0.18 0.33 0.28 -0.55 8.43 8.32 3k2wA1 GLY 40 HA2 -0.15 0.16 0.48 -0.51 4.01 3.98 3k2wA1 GLY 40 HA3 -0.37 0.00 0.30 -0.51 4.01 3.43 3k2wA1 GLU 41 H -0.09 0.21 0.15 -0.55 8.60 8.32 3k2wA1 GLU 41 HA -0.05 0.27 1.08 -0.75 4.29 4.83 3k2wA1 GLU 41 HB2 -0.04 -0.04 -0.22 -0.04 2.09 1.75 3k2wA1 GLU 41 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.93 3k2wA1 GLU 41 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.15 3k2wA1 GLU 41 HG3 -0.03 -0.00 -0.17 -0.04 2.34 2.09 3k2wA1 ILE 42 H -0.02 0.59 0.35 -0.55 8.25 8.62 3k2wA1 ILE 42 HA 0.01 0.07 1.11 -0.75 4.18 4.61 3k2wA1 ILE 42 HB 0.03 0.05 0.12 -0.04 1.89 2.04 3k2wA1 ILE 42 HG12 -0.01 0.04 0.02 -0.04 1.49 1.49 3k2wA1 ILE 42 HG13 0.00 -0.06 -0.10 -0.04 1.21 1.00 3k2wA1 ILE 42 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 3k2wA1 ILE 42 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 3k2wA1 PRO 43 HA 0.01 0.30 0.73 -0.51 4.44 4.97 3k2wA1 PRO 43 HB2 0.03 0.04 -0.05 -0.04 2.28 2.25 3k2wA1 PRO 43 HB3 0.02 -0.03 0.16 -0.04 2.02 2.13 3k2wA1 PRO 43 HG2 0.04 0.02 -0.14 -0.04 2.03 1.91 3k2wA1 PRO 43 HG3 0.03 0.16 -0.03 -0.04 2.03 2.14 3k2wA1 PRO 43 HD2 0.04 0.15 0.11 -0.04 3.68 3.94 3k2wA1 PRO 43 HD3 0.03 -0.00 0.11 -0.04 3.65 3.75 3k2wA1 ALA 44 H 0.01 0.44 0.02 -0.55 8.40 8.32 3k2wA1 ALA 44 HA 0.01 0.08 0.62 -0.75 4.34 4.30 3k2wA1 ALA 44 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 3k2wA1 GLY 45 H 0.01 0.06 -0.03 -0.55 8.43 7.93 3k2wA1 GLY 45 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 3k2wA1 GLY 45 HA3 0.02 0.21 0.31 -0.51 4.01 4.03 3k2wA1 CYS 46 H 0.01 0.11 0.23 -0.55 8.50 8.30 3k2wA1 CYS 46 HA 0.01 0.28 0.71 -0.75 4.58 4.82 3k2wA1 CYS 46 HB2 0.01 0.01 0.16 -0.04 2.97 3.10 3k2wA1 CYS 46 HB3 0.01 0.14 -0.08 -0.04 2.97 2.99 3k2wA1 LYS 47 H 0.01 0.26 0.13 -0.55 8.42 8.26 3k2wA1 LYS 47 HA 0.01 0.14 0.37 -0.75 4.32 4.08 3k2wA1 LYS 47 HB2 0.01 0.08 0.12 -0.04 1.87 2.03 3k2wA1 LYS 47 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 3k2wA1 LYS 47 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 3k2wA1 LYS 47 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 3k2wA1 LYS 47 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 3k2wA1 LYS 47 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3k2wA1 LYS 47 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3k2wA1 LYS 47 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3k2wA1 ALA 48 H 0.00 0.06 -0.19 -0.55 8.40 7.72 3k2wA1 ALA 48 HA -0.00 0.16 0.40 -0.75 4.34 4.15 3k2wA1 ALA 48 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 3k2wA1 ASP 49 H 0.00 0.07 -0.25 -0.55 8.40 7.68 3k2wA1 ASP 49 HA -0.00 0.15 0.45 -0.75 4.63 4.47 3k2wA1 ASP 49 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 3k2wA1 ASP 49 HB3 0.01 0.09 0.00 -0.04 2.70 2.76 3k2wA1 ALA 50 H 0.00 0.30 -0.06 -0.55 8.40 8.10 3k2wA1 ALA 50 HA 0.00 0.07 0.37 -0.75 4.34 4.03 3k2wA1 ALA 50 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3k2wA1 GLU 51 H -0.00 0.47 -0.21 -0.55 8.60 8.31 3k2wA1 GLU 51 HA -0.01 0.00 0.36 -0.75 4.29 3.88 3k2wA1 GLU 51 HB2 -0.00 0.00 0.13 -0.04 2.09 2.17 3k2wA1 GLU 51 HB3 -0.01 0.00 -0.08 -0.04 1.99 1.86 3k2wA1 GLU 51 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3k2wA1 GLU 51 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 3k2wA1 ASN 52 H -0.01 0.33 -0.39 -0.55 8.53 7.91 3k2wA1 ASN 52 HA -0.02 0.07 0.45 -0.75 4.76 4.50 3k2wA1 ASN 52 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 3k2wA1 ASN 52 HB3 -0.02 0.09 0.24 -0.04 2.79 3.06 3k2wA1 ASN 52 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 3k2wA1 ASN 52 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 3k2wA1 ALA 53 H -0.02 0.58 0.02 -0.55 8.40 8.43 3k2wA1 ALA 53 HA -0.05 -0.02 0.38 -0.75 4.34 3.90 3k2wA1 ALA 53 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3k2wA1 LEU 54 H -0.02 0.31 -0.47 -0.55 8.37 7.64 3k2wA1 LEU 54 HA -0.02 0.09 0.49 -0.75 4.35 4.16 3k2wA1 LEU 54 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 3k2wA1 LEU 54 HB3 -0.02 -0.00 -0.07 -0.04 1.64 1.51 3k2wA1 LEU 54 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 3k2wA1 LEU 54 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 3k2wA1 LEU 54 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 3k2wA1 GLU 55 H -0.03 0.46 -0.07 -0.55 8.60 8.42 3k2wA1 GLU 55 HA -0.03 0.06 0.49 -0.75 4.29 4.06 3k2wA1 GLU 55 HB2 -0.03 0.09 0.20 -0.04 2.09 2.31 3k2wA1 GLU 55 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.93 3k2wA1 GLU 55 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 3k2wA1 GLU 55 HG3 -0.02 0.07 0.10 -0.04 2.34 2.45 3k2wA1 VAL 56 H -0.04 0.43 -0.21 -0.55 8.24 7.87 3k2wA1 VAL 56 HA -0.04 0.08 0.48 -0.75 4.13 3.89 3k2wA1 VAL 56 HB -0.07 0.05 0.09 -0.04 2.12 2.15 3k2wA1 VAL 56 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 3k2wA1 VAL 56 HG23 -0.06 0.05 -0.05 -0.04 0.95 0.85 3k2wA1 ALA 57 H -0.05 0.39 -0.13 -0.55 8.40 8.06 3k2wA1 ALA 57 HA -0.07 0.29 0.43 -0.75 4.34 4.24 3k2wA1 ALA 57 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.34 3k2wA1 GLN 58 H -0.02 0.38 -0.35 -0.55 8.47 7.93 3k2wA1 GLN 58 HA -0.00 0.04 0.38 -0.75 4.36 4.03 3k2wA1 GLN 58 HB2 -0.02 0.10 0.13 -0.04 2.15 2.32 3k2wA1 GLN 58 HB3 -0.02 0.08 0.11 -0.04 2.02 2.16 3k2wA1 GLN 58 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 3k2wA1 GLN 58 HG3 -0.01 0.02 0.08 -0.04 2.39 2.45 3k2wA1 GLN 58 HE21 -0.04 -0.04 -0.00 -0.04 6.97 6.85 3k2wA1 GLN 58 HE22 -0.02 0.07 0.04 -0.04 7.69 7.74 3k2wA1 ALA 59 H -0.02 0.32 -0.30 -0.55 8.40 7.85 3k2wA1 ALA 59 HA -0.00 0.03 0.51 -0.75 4.34 4.13 3k2wA1 ALA 59 HB3 -0.02 0.00 0.14 -0.04 1.41 1.49 3k2wA1 ALA 60 H -0.02 0.38 -0.35 -0.55 8.40 7.87 3k2wA1 ALA 60 HA 0.01 0.05 0.64 -0.75 4.34 4.30 3k2wA1 ALA 60 HB3 -0.06 0.03 -0.06 -0.04 1.41 1.29 3k2wA1 GLN 61 H 0.03 0.28 -0.34 -0.55 8.47 7.89 3k2wA1 GLN 61 HA 0.17 0.09 0.25 -0.75 4.36 4.12 3k2wA1 GLN 61 HB2 0.05 0.15 0.08 -0.04 2.15 2.38 3k2wA1 GLN 61 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 3k2wA1 GLN 61 HG2 0.20 0.11 0.05 -0.04 2.40 2.71 3k2wA1 GLN 61 HG3 0.09 -0.07 -0.07 -0.04 2.39 2.30 3k2wA1 GLN 61 HE21 0.07 -0.04 -0.04 -0.04 6.97 6.92 3k2wA1 GLN 61 HE22 0.13 0.42 0.18 -0.04 7.69 8.39 3k2wA1 LYS 62 H 0.06 0.21 -0.07 -0.55 8.42 8.06 3k2wA1 LYS 62 HA 0.05 0.15 0.51 -0.75 4.32 4.28 3k2wA1 LYS 62 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 3k2wA1 LYS 62 HB3 0.02 -0.00 0.02 -0.04 1.79 1.78 3k2wA1 LYS 62 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 3k2wA1 LYS 62 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 3k2wA1 LYS 62 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 3k2wA1 LYS 62 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3k2wA1 LYS 62 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 3k2wA1 LYS 62 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3k2wA1 ALA 63 H 0.07 0.17 -0.19 -0.55 8.40 7.91 3k2wA1 ALA 63 HA 0.04 0.04 0.47 -0.75 4.34 4.14 3k2wA1 ALA 63 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3k2wA1 TRP 64 H 0.26 0.28 -0.36 -0.55 7.97 7.60 3k2wA1 TRP 64 HA -0.01 -0.01 0.56 -0.75 4.62 4.41 3k2wA1 TRP 64 HB2 -0.01 -0.02 0.05 -0.04 3.23 3.20 3k2wA1 TRP 64 HB3 -0.01 0.13 0.11 -0.04 3.23 3.42 3k2wA1 TRP 64 HD1 0.00 0.12 -0.54 -0.04 7.22 6.75 3k2wA1 TRP 64 HE1 -0.00 0.23 0.08 -0.04 10.20 10.47 3k2wA1 TRP 64 HE3 -0.01 -0.03 0.04 -0.04 7.59 7.55 3k2wA1 TRP 64 HZ2 -0.00 -0.03 -0.15 -0.04 7.44 7.22 3k2wA1 TRP 64 HZ3 -0.01 -0.04 0.01 -0.04 7.13 7.05 3k2wA1 TRP 64 HH2 -0.00 -0.06 -0.03 -0.04 7.19 7.06 3k2wA1 ALA 65 H 0.12 0.52 -0.01 -0.55 8.40 8.48 3k2wA1 ALA 65 HA -0.24 0.08 0.52 -0.75 4.34 3.95 3k2wA1 ALA 65 HB3 0.01 0.04 0.20 -0.04 1.41 1.62 3k2wA1 LYS 66 H -0.02 0.23 -0.37 -0.55 8.42 7.70 3k2wA1 LYS 66 HA -0.05 0.02 0.36 -0.75 4.32 3.89 3k2wA1 LYS 66 HB2 -0.01 0.22 0.14 -0.04 1.87 2.17 3k2wA1 LYS 66 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 3k2wA1 LYS 66 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 3k2wA1 LYS 66 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 3k2wA1 LYS 66 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 3k2wA1 LYS 66 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3k2wA1 LYS 66 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3k2wA1 LYS 66 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3k2wA1 LEU 67 H -0.14 0.28 -0.44 -0.55 8.37 7.52 3k2wA1 LEU 67 HA -0.09 -0.09 0.66 -0.75 4.35 4.08 3k2wA1 LEU 67 HB2 -0.39 0.32 0.10 -0.04 1.64 1.62 3k2wA1 LEU 67 HB3 -0.20 -0.16 0.04 -0.04 1.64 1.27 3k2wA1 LEU 67 HG -0.01 0.30 0.17 -0.04 1.64 2.06 3k2wA1 LEU 67 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.86 3k2wA1 LEU 67 HD23 -0.00 -0.05 0.03 -0.04 0.89 0.83 3k2wA1 THR 68 H -0.09 -0.01 0.18 -0.55 8.28 7.80 3k2wA1 THR 68 HA -0.10 0.20 0.43 -0.75 4.39 4.18 3k2wA1 THR 68 HB -0.06 -0.03 0.19 -0.04 4.32 4.39 3k2wA1 THR 68 HG23 -0.05 0.04 0.12 -0.04 1.22 1.29 3k2wA1 ALA 69 H -0.09 0.17 0.20 -0.55 8.40 8.14 3k2wA1 ALA 69 HA -0.14 0.25 0.56 -0.75 4.34 4.25 3k2wA1 ALA 69 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 3k2wA1 ARG 70 H -0.06 0.07 -0.12 -0.55 8.46 7.79 3k2wA1 ARG 70 HA -0.04 0.12 0.50 -0.75 4.34 4.16 3k2wA1 ARG 70 HB2 -0.03 0.05 0.08 -0.04 1.90 1.95 3k2wA1 ARG 70 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 3k2wA1 ARG 70 HG2 -0.02 0.00 -0.21 -0.04 1.67 1.41 3k2wA1 ARG 70 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 3k2wA1 ARG 70 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3k2wA1 ARG 70 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3k2wA1 THR 71 H -0.07 0.06 -0.20 -0.55 8.28 7.52 3k2wA1 THR 71 HA -0.03 0.01 0.47 -0.75 4.39 4.09 3k2wA1 THR 71 HB -0.13 0.23 0.07 -0.04 4.32 4.46 3k2wA1 THR 71 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 3k2wA1 ARG 72 H -0.18 0.55 -0.22 -0.55 8.46 8.06 3k2wA1 ARG 72 HA -0.14 0.01 0.35 -0.75 4.34 3.80 3k2wA1 ARG 72 HB2 -0.26 0.10 0.15 -0.04 1.90 1.85 3k2wA1 ARG 72 HB3 -0.22 -0.03 -0.01 -0.04 1.80 1.51 3k2wA1 ARG 72 HG2 -1.84 -0.12 0.01 -0.04 1.67 -0.32 3k2wA1 ARG 72 HG3 -0.74 0.08 -0.04 -0.04 1.67 0.93 3k2wA1 ARG 72 HD2 -0.77 0.07 0.01 -0.04 3.22 2.49 3k2wA1 ARG 72 HD3 -1.62 0.13 -0.02 -0.04 3.22 1.67 3k2wA1 GLN 73 H -0.05 0.37 -0.30 -0.55 8.47 7.94 3k2wA1 GLN 73 HA 0.02 0.02 0.40 -0.75 4.36 4.05 3k2wA1 GLN 73 HB2 -0.03 0.12 0.18 -0.04 2.15 2.38 3k2wA1 GLN 73 HB3 -0.02 0.07 0.24 -0.04 2.02 2.26 3k2wA1 GLN 73 HG2 0.00 -0.07 -0.21 -0.04 2.40 2.08 3k2wA1 GLN 73 HG3 -0.00 0.02 0.06 -0.04 2.39 2.42 3k2wA1 GLN 73 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.81 3k2wA1 GLN 73 HE22 -0.03 0.38 0.02 -0.04 7.69 8.02 3k2wA1 ASN 74 H 0.01 0.59 -0.09 -0.55 8.53 8.49 3k2wA1 ASN 74 HA 0.04 -0.03 0.55 -0.75 4.76 4.56 3k2wA1 ASN 74 HB2 0.02 0.14 0.20 -0.04 2.88 3.20 3k2wA1 ASN 74 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 3k2wA1 ASN 74 HD21 -0.00 -0.08 -0.04 -0.04 7.03 6.87 3k2wA1 ASN 74 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 3k2wA1 MET 75 H 0.08 0.61 -0.07 -0.55 8.47 8.54 3k2wA1 MET 75 HA 0.11 0.07 0.34 -0.75 4.52 4.29 3k2wA1 MET 75 HB2 0.22 0.11 0.14 -0.04 2.15 2.58 3k2wA1 MET 75 HB3 0.23 -0.06 -0.10 -0.04 2.03 2.06 3k2wA1 MET 75 HG2 0.13 0.06 -0.12 -0.04 2.63 2.66 3k2wA1 MET 75 HG3 0.10 -0.06 0.03 -0.04 2.56 2.60 3k2wA1 MET 75 HE3 0.12 0.01 0.02 -0.04 2.10 2.21 3k2wA1 LEU 76 H 0.16 0.57 -0.21 -0.55 8.37 8.34 3k2wA1 LEU 76 HA 0.29 0.01 0.50 -0.75 4.35 4.40 3k2wA1 LEU 76 HB2 0.15 0.13 0.07 -0.04 1.64 1.96 3k2wA1 LEU 76 HB3 0.20 -0.10 -0.01 -0.04 1.64 1.69 3k2wA1 LEU 76 HG 0.35 0.08 -0.01 -0.04 1.64 2.01 3k2wA1 LEU 76 HD13 0.25 0.02 -0.13 -0.04 0.93 1.03 3k2wA1 LEU 76 HD23 0.24 -0.03 -0.08 -0.04 0.89 0.99 3k2wA1 ARG 77 H 0.09 0.57 -0.10 -0.55 8.46 8.47 3k2wA1 ARG 77 HA 0.06 -0.03 0.51 -0.75 4.34 4.13 3k2wA1 ARG 77 HB2 0.05 0.15 0.21 -0.04 1.90 2.27 3k2wA1 ARG 77 HB3 0.04 -0.09 -0.00 -0.04 1.80 1.70 3k2wA1 ARG 77 HG2 0.04 -0.09 0.05 -0.04 1.67 1.63 3k2wA1 ARG 77 HG3 0.03 0.29 0.07 -0.04 1.67 2.03 3k2wA1 ARG 77 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3k2wA1 ARG 77 HD3 0.02 -0.08 -0.00 -0.04 3.22 3.12 3k2wA1 THR 78 H 0.09 0.69 -0.10 -0.55 8.28 8.41 3k2wA1 THR 78 HA 0.07 -0.03 0.49 -0.75 4.39 4.16 3k2wA1 THR 78 HB 0.11 0.29 0.19 -0.04 4.32 4.86 3k2wA1 THR 78 HG23 0.07 -0.03 -0.01 -0.04 1.22 1.21 3k2wA1 PHE 79 H 0.24 0.51 -0.14 -0.55 8.34 8.40 3k2wA1 PHE 79 HA 0.02 0.00 0.43 -0.75 4.62 4.32 3k2wA1 PHE 79 HB2 0.03 0.11 0.11 -0.04 3.15 3.36 3k2wA1 PHE 79 HB3 0.04 0.13 0.19 -0.04 3.06 3.38 3k2wA1 PHE 79 HD2 0.01 0.05 -0.11 -0.04 7.28 7.18 3k2wA1 PHE 79 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.18 3k2wA1 PHE 79 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.09 3k2wA1 ALA 80 H 0.05 0.67 -0.18 -0.55 8.40 8.39 3k2wA1 ALA 80 HA -0.24 -0.05 0.44 -0.75 4.34 3.74 3k2wA1 ALA 80 HB3 -0.02 0.03 0.14 -0.04 1.41 1.51 3k2wA1 ASN 81 H 0.02 0.47 -0.34 -0.55 8.53 8.13 3k2wA1 ASN 81 HA 0.00 -0.02 0.55 -0.75 4.76 4.54 3k2wA1 ASN 81 HB2 0.04 0.17 0.22 -0.04 2.88 3.27 3k2wA1 ASN 81 HB3 0.02 -0.06 0.03 -0.04 2.79 2.74 3k2wA1 ASN 81 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 3k2wA1 ASN 81 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 3k2wA1 LYS 82 H 0.05 0.61 -0.05 -0.55 8.42 8.47 3k2wA1 LYS 82 HA 0.04 0.02 0.47 -0.75 4.32 4.10 3k2wA1 LYS 82 HB2 0.15 0.09 0.07 -0.04 1.87 2.14 3k2wA1 LYS 82 HB3 0.09 -0.07 0.02 -0.04 1.79 1.79 3k2wA1 LYS 82 HG2 0.08 0.16 0.04 -0.04 1.46 1.70 3k2wA1 LYS 82 HG3 0.12 0.01 -0.07 -0.04 1.46 1.47 3k2wA1 LYS 82 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.62 3k2wA1 LYS 82 HD3 0.05 -0.06 -0.04 -0.04 1.68 1.59 3k2wA1 LYS 82 HE2 0.06 0.03 -0.09 -0.04 2.99 2.95 3k2wA1 LYS 82 HE3 0.06 0.06 -0.32 -0.04 2.99 2.75 3k2wA1 ILE 83 H -0.08 0.51 -0.25 -0.55 8.25 7.88 3k2wA1 ILE 83 HA -0.03 -0.01 0.42 -0.75 4.18 3.80 3k2wA1 ILE 83 HB -0.19 0.14 0.10 -0.04 1.89 1.91 3k2wA1 ILE 83 HG12 -0.14 -0.11 -0.04 -0.04 1.49 1.17 3k2wA1 ILE 83 HG13 -0.30 0.08 -0.04 -0.04 1.21 0.91 3k2wA1 ILE 83 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.65 3k2wA1 ILE 83 HD13 -0.73 -0.01 -0.13 -0.04 0.88 -0.03 3k2wA1 ARG 84 H -0.03 0.47 -0.22 -0.55 8.46 8.13 3k2wA1 ARG 84 HA 0.01 -0.05 0.43 -0.75 4.34 3.97 3k2wA1 ARG 84 HB2 0.00 0.22 0.23 -0.04 1.90 2.31 3k2wA1 ARG 84 HB3 0.01 -0.09 0.03 -0.04 1.80 1.71 3k2wA1 ARG 84 HG2 -0.00 -0.10 0.05 -0.04 1.67 1.57 3k2wA1 ARG 84 HG3 -0.01 0.25 0.12 -0.04 1.67 1.99 3k2wA1 ARG 84 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 3k2wA1 ARG 84 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 3k2wA1 GLU 85 H 0.02 0.63 -0.14 -0.55 8.60 8.57 3k2wA1 GLU 85 HA 0.03 0.02 0.67 -0.75 4.29 4.26 3k2wA1 GLU 85 HB2 0.02 -0.06 0.18 -0.04 2.09 2.19 3k2wA1 GLU 85 HB3 0.02 -0.02 0.09 -0.04 1.99 2.03 3k2wA1 GLU 85 HG2 0.04 0.12 0.18 -0.04 2.34 2.63 3k2wA1 GLU 85 HG3 0.04 -0.04 0.12 -0.04 2.34 2.41 3k2wA1 ASN 86 H 0.08 0.20 -0.59 -0.55 8.53 7.69 3k2wA1 ASN 86 HA 0.21 0.06 0.59 -0.75 4.76 4.87 3k2wA1 ASN 86 HB2 0.04 0.29 -0.08 -0.04 2.88 3.09 3k2wA1 ASN 86 HB3 -0.00 -0.20 0.12 -0.04 2.79 2.67 3k2wA1 ASN 86 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 3k2wA1 ASN 86 HD22 0.05 0.45 -0.12 -0.04 7.74 8.07 3k2wA1 LYS 87 H 0.11 0.34 0.18 -0.55 8.42 8.50 3k2wA1 LYS 87 HA 0.04 0.02 0.47 -0.75 4.32 4.09 3k2wA1 LYS 87 HB2 0.05 0.26 0.28 -0.04 1.87 2.42 3k2wA1 LYS 87 HB3 0.08 -0.02 0.15 -0.04 1.79 1.96 3k2wA1 LYS 87 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 3k2wA1 LYS 87 HG3 0.04 0.00 0.15 -0.04 1.46 1.61 3k2wA1 LYS 87 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 3k2wA1 LYS 87 HD3 0.03 -0.06 0.03 -0.04 1.68 1.63 3k2wA1 LYS 87 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 3k2wA1 LYS 87 HE3 0.03 0.13 0.10 -0.04 2.99 3.21 3k2wA1 HIS 88 H 0.38 0.13 -0.23 -0.55 8.41 8.14 3k2wA1 HIS 88 HA 0.00 0.07 0.38 -0.75 4.63 4.33 3k2wA1 HIS 88 HB2 -0.00 0.04 0.03 -0.04 3.26 3.29 3k2wA1 HIS 88 HB3 -0.00 0.00 0.05 -0.04 3.20 3.20 3k2wA1 HIS 88 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 3k2wA1 HIS 88 HE1 -0.01 0.21 0.01 -0.04 7.75 7.93 3k2wA1 ILE 89 H -0.48 0.23 -0.28 -0.55 8.25 7.17 3k2wA1 ILE 89 HA -0.24 0.12 0.77 -0.75 4.18 4.08 3k2wA1 ILE 89 HB -0.27 0.11 0.19 -0.04 1.89 1.87 3k2wA1 ILE 89 HG12 -0.28 -0.00 0.03 -0.04 1.49 1.19 3k2wA1 ILE 89 HG13 -0.95 -0.07 -0.07 -0.04 1.21 0.09 3k2wA1 ILE 89 HG23 -0.16 -0.02 -0.10 -0.04 0.93 0.61 3k2wA1 ILE 89 HD13 -0.16 0.02 0.03 -0.04 0.88 0.73 3k2wA1 LEU 90 H -0.08 0.70 0.14 -0.55 8.37 8.59 3k2wA1 LEU 90 HA -0.02 -0.04 0.23 -0.75 4.35 3.77 3k2wA1 LEU 90 HB2 0.00 0.09 0.08 -0.04 1.64 1.78 3k2wA1 LEU 90 HB3 0.02 -0.08 -0.08 -0.04 1.64 1.47 3k2wA1 LEU 90 HG 0.02 -0.07 -0.02 -0.04 1.64 1.52 3k2wA1 LEU 90 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 3k2wA1 LEU 90 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 3k2wA1 ALA 91 H 0.01 0.67 0.06 -0.55 8.40 8.59 3k2wA1 ALA 91 HA 0.04 -0.02 0.51 -0.75 4.34 4.12 3k2wA1 ALA 91 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 3k2wA1 PRO 92 HA 0.04 0.03 0.64 -0.51 4.44 4.64 3k2wA1 PRO 92 HB2 -0.02 0.08 0.01 -0.04 2.28 2.32 3k2wA1 PRO 92 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 3k2wA1 PRO 92 HG2 -0.01 0.28 0.12 -0.04 2.03 2.38 3k2wA1 PRO 92 HG3 0.02 -0.05 0.06 -0.04 2.03 2.02 3k2wA1 PRO 92 HD2 -0.03 0.21 -0.59 -0.04 3.68 3.24 3k2wA1 PRO 92 HD3 0.02 0.08 -0.01 -0.04 3.65 3.70 3k2wA1 MET 93 H 0.00 0.49 -0.19 -0.55 8.47 8.23 3k2wA1 MET 93 HA 0.17 0.04 0.46 -0.75 4.52 4.44 3k2wA1 MET 93 HB2 0.04 0.18 0.14 -0.04 2.15 2.48 3k2wA1 MET 93 HB3 0.17 -0.19 -0.04 -0.04 2.03 1.93 3k2wA1 MET 93 HG2 -0.23 -0.04 -0.03 -0.04 2.63 2.29 3k2wA1 MET 93 HG3 -0.13 0.34 -0.00 -0.04 2.56 2.72 3k2wA1 MET 93 HE3 -0.45 -0.00 -0.19 -0.04 2.10 1.42 3k2wA1 LEU 94 H 0.06 0.53 -0.16 -0.55 8.37 8.25 3k2wA1 LEU 94 HA 0.07 -0.03 0.47 -0.75 4.35 4.11 3k2wA1 LEU 94 HB2 0.06 0.17 0.18 -0.04 1.64 2.00 3k2wA1 LEU 94 HB3 0.06 -0.04 0.02 -0.04 1.64 1.64 3k2wA1 LEU 94 HG 0.07 0.04 0.03 -0.04 1.64 1.74 3k2wA1 LEU 94 HD13 0.07 0.00 -0.09 -0.04 0.93 0.88 3k2wA1 LEU 94 HD23 0.09 -0.04 -0.01 -0.04 0.89 0.89 3k2wA1 VAL 95 H 0.05 0.48 -0.06 -0.55 8.24 8.16 3k2wA1 VAL 95 HA 0.02 -0.11 0.68 -0.75 4.13 3.97 3k2wA1 VAL 95 HB 0.04 0.30 0.03 -0.04 2.12 2.44 3k2wA1 VAL 95 HG13 0.05 0.12 0.14 -0.04 0.97 1.24 3k2wA1 VAL 95 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.70 3k2wA1 ALA 96 H 0.07 0.50 -0.21 -0.55 8.40 8.21 3k2wA1 ALA 96 HA 0.04 -0.02 0.44 -0.75 4.34 4.05 3k2wA1 ALA 96 HB3 0.13 0.04 0.14 -0.04 1.41 1.67 3k2wA1 GLU 97 H 0.05 0.44 -0.00 -0.55 8.60 8.54 3k2wA1 GLU 97 HA -0.04 0.20 0.46 -0.75 4.29 4.15 3k2wA1 GLU 97 HB2 -0.02 0.10 0.20 -0.04 2.09 2.33 3k2wA1 GLU 97 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.98 3k2wA1 GLU 97 HG2 0.07 0.19 0.17 -0.04 2.34 2.72 3k2wA1 GLU 97 HG3 0.05 0.06 -0.11 -0.04 2.34 2.30 3k2wA1 GLN 98 H 0.00 0.17 -0.20 -0.55 8.47 7.90 3k2wA1 GLN 98 HA -0.04 0.00 0.99 -0.75 4.36 4.56 3k2wA1 GLN 98 HB2 0.06 0.00 -0.01 -0.04 2.15 2.16 3k2wA1 GLN 98 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 3k2wA1 GLN 98 HG2 0.17 -0.08 0.08 -0.04 2.40 2.53 3k2wA1 GLN 98 HG3 0.14 0.27 0.12 -0.04 2.39 2.87 3k2wA1 GLN 98 HE21 -0.05 -0.00 -0.08 -0.04 6.97 6.80 3k2wA1 GLN 98 HE22 0.23 -0.11 0.01 -0.04 7.69 7.78 3k2wA1 GLY 99 H -0.02 0.18 0.20 -0.55 8.43 8.25 3k2wA1 GLY 99 HA2 -0.04 0.11 0.41 -0.51 4.01 3.97 3k2wA1 GLY 99 HA3 -0.13 0.11 0.46 -0.51 4.01 3.95 3k2wA1 LYS 100 H -0.02 0.01 -0.02 -0.55 8.42 7.84 3k2wA1 LYS 100 HA -0.01 0.15 0.80 -0.75 4.32 4.51 3k2wA1 LYS 100 HB2 0.00 -0.09 0.02 -0.04 1.87 1.76 3k2wA1 LYS 100 HB3 -0.10 0.11 0.04 -0.04 1.79 1.80 3k2wA1 LYS 100 HG2 -0.02 -0.00 -0.10 -0.04 1.46 1.30 3k2wA1 LYS 100 HG3 0.02 0.02 -0.22 -0.04 1.46 1.24 3k2wA1 LYS 100 HD2 0.04 -0.09 -0.09 -0.04 1.69 1.50 3k2wA1 LYS 100 HD3 0.06 -0.03 -0.53 -0.04 1.68 1.15 3k2wA1 LYS 100 HE2 -0.14 -0.03 -0.02 -0.04 2.99 2.75 3k2wA1 LYS 100 HE3 -0.29 0.04 0.00 -0.04 2.99 2.71 3k2wA1 LEU 101 H 0.06 0.08 0.12 -0.55 8.37 8.09 3k2wA1 LEU 101 HA 0.07 0.20 0.50 -0.75 4.35 4.36 3k2wA1 LEU 101 HB2 0.08 -0.27 0.09 -0.04 1.64 1.49 3k2wA1 LEU 101 HB3 0.08 0.12 0.14 -0.04 1.64 1.94 3k2wA1 LEU 101 HG 0.12 -0.11 0.08 -0.04 1.64 1.68 3k2wA1 LEU 101 HD13 0.16 0.09 0.01 -0.04 0.93 1.15 3k2wA1 LEU 101 HD23 0.13 0.03 -0.29 -0.04 0.89 0.72 3k2wA1 LEU 102 H 0.06 0.55 0.26 -0.55 8.37 8.69 3k2wA1 LEU 102 HA 0.05 0.10 0.41 -0.75 4.35 4.15 3k2wA1 LEU 102 HB2 0.05 0.21 0.20 -0.04 1.64 2.06 3k2wA1 LEU 102 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 3k2wA1 LEU 102 HG 0.04 0.03 0.06 -0.04 1.64 1.73 3k2wA1 LEU 102 HD13 0.04 0.03 0.01 -0.04 0.93 0.96 3k2wA1 LEU 102 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3k2wA1 SER 103 H 0.04 0.18 -0.15 -0.55 8.46 7.99 3k2wA1 SER 103 HA 0.02 0.10 0.49 -0.75 4.49 4.35 3k2wA1 SER 103 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 3k2wA1 SER 103 HB3 0.02 0.07 0.08 -0.04 3.93 4.06 3k2wA1 VAL 104 H 0.05 0.15 -0.29 -0.55 8.24 7.60 3k2wA1 VAL 104 HA 0.07 0.08 0.51 -0.75 4.13 4.03 3k2wA1 VAL 104 HB 0.08 0.09 0.05 -0.04 2.12 2.30 3k2wA1 VAL 104 HG13 0.18 0.00 0.02 -0.04 0.97 1.13 3k2wA1 VAL 104 HG23 0.07 -0.00 0.04 -0.04 0.95 1.01 3k2wA1 ALA 105 H 0.06 0.40 -0.38 -0.55 8.40 7.94 3k2wA1 ALA 105 HA 0.09 0.02 0.62 -0.75 4.34 4.32 3k2wA1 ALA 105 HB3 0.05 0.04 0.09 -0.04 1.41 1.56 3k2wA1 GLU 106 H 0.05 0.37 -0.16 -0.55 8.60 8.31 3k2wA1 GLU 106 HA 0.04 0.04 0.58 -0.75 4.29 4.20 3k2wA1 GLU 106 HB2 0.03 0.08 0.23 -0.04 2.09 2.39 3k2wA1 GLU 106 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 3k2wA1 GLU 106 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 3k2wA1 GLU 106 HG3 0.04 0.01 0.03 -0.04 2.34 2.37 3k2wA1 MET 107 H 0.04 0.52 -0.05 -0.55 8.47 8.44 3k2wA1 MET 107 HA 0.01 0.04 0.49 -0.75 4.52 4.31 3k2wA1 MET 107 HB2 0.06 0.11 0.11 -0.04 2.15 2.39 3k2wA1 MET 107 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 3k2wA1 MET 107 HG2 -0.02 -0.02 0.05 -0.04 2.63 2.60 3k2wA1 MET 107 HG3 0.00 0.12 0.10 -0.04 2.56 2.75 3k2wA1 MET 107 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 3k2wA1 GLU 108 H 0.10 0.33 -0.48 -0.55 8.60 8.01 3k2wA1 GLU 108 HA 0.12 -0.02 0.31 -0.75 4.29 3.95 3k2wA1 GLU 108 HB2 0.29 0.09 0.12 -0.04 2.09 2.55 3k2wA1 GLU 108 HB3 0.14 0.19 0.17 -0.04 1.99 2.45 3k2wA1 GLU 108 HG2 0.13 0.07 -0.22 -0.04 2.34 2.29 3k2wA1 GLU 108 HG3 0.19 -0.14 0.00 -0.04 2.34 2.36 3k2wA1 VAL 109 H 0.06 0.44 -0.25 -0.55 8.24 7.94 3k2wA1 VAL 109 HA 0.04 -0.00 0.43 -0.75 4.13 3.85 3k2wA1 VAL 109 HB 0.03 0.15 0.15 -0.04 2.12 2.41 3k2wA1 VAL 109 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 3k2wA1 VAL 109 HG23 0.04 0.05 0.05 -0.04 0.95 1.06 3k2wA1 ASP 110 H 0.03 0.41 -0.19 -0.55 8.40 8.10 3k2wA1 ASP 110 HA 0.01 0.05 0.44 -0.75 4.63 4.38 3k2wA1 ASP 110 HB2 0.00 0.12 0.25 -0.04 2.71 3.04 3k2wA1 ASP 110 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 3k2wA1 VAL 111 H 0.02 0.87 0.09 -0.55 8.24 8.68 3k2wA1 VAL 111 HA -0.01 -0.01 0.43 -0.75 4.13 3.78 3k2wA1 VAL 111 HB 0.06 0.02 0.06 -0.04 2.12 2.21 3k2wA1 VAL 111 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3k2wA1 VAL 111 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.87 3k2wA1 THR 112 H 0.09 0.56 -0.32 -0.55 8.28 8.06 3k2wA1 THR 112 HA 0.22 -0.02 0.46 -0.75 4.39 4.29 3k2wA1 THR 112 HB 0.03 0.22 0.07 -0.04 4.32 4.60 3k2wA1 THR 112 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 3k2wA1 ALA 113 H 0.02 0.43 -0.21 -0.55 8.40 8.10 3k2wA1 ALA 113 HA -0.04 0.05 0.58 -0.75 4.34 4.17 3k2wA1 ALA 113 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 3k2wA1 THR 114 H 0.04 0.57 0.02 -0.55 8.28 8.37 3k2wA1 THR 114 HA 0.07 0.05 0.49 -0.75 4.39 4.24 3k2wA1 THR 114 HB 0.10 -0.06 0.04 -0.04 4.32 4.36 3k2wA1 THR 114 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.21 3k2wA1 PHE 115 H 0.08 0.53 -0.29 -0.55 8.34 8.10 3k2wA1 PHE 115 HA -0.41 -0.04 0.40 -0.75 4.62 3.82 3k2wA1 PHE 115 HB2 -0.09 0.18 0.05 -0.04 3.15 3.25 3k2wA1 PHE 115 HB3 -0.11 0.12 -0.60 -0.04 3.06 2.43 3k2wA1 PHE 115 HD2 -0.24 0.01 -0.05 -0.04 7.28 6.96 3k2wA1 PHE 115 HE2 -0.12 -0.06 -0.10 -0.04 7.38 7.05 3k2wA1 PHE 115 HZ -0.05 -0.04 -0.13 -0.04 7.32 7.06 3k2wA1 ILE 116 H 0.10 0.30 -0.24 -0.55 8.25 7.85 3k2wA1 ILE 116 HA 0.08 0.03 0.51 -0.75 4.18 4.05 3k2wA1 ILE 116 HB -0.01 0.07 0.20 -0.04 1.89 2.11 3k2wA1 ILE 116 HG12 0.05 -0.03 0.01 -0.04 1.49 1.48 3k2wA1 ILE 116 HG13 0.00 0.12 0.12 -0.04 1.21 1.42 3k2wA1 ILE 116 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 3k2wA1 ILE 116 HD13 -0.27 -0.02 -0.07 -0.04 0.88 0.47 3k2wA1 ASP 117 H 0.07 0.56 -0.09 -0.55 8.40 8.40 3k2wA1 ASP 117 HA 0.05 0.03 0.45 -0.75 4.63 4.41 3k2wA1 ASP 117 HB2 0.08 0.04 0.22 -0.04 2.71 3.01 3k2wA1 ASP 117 HB3 0.06 -0.05 -0.04 -0.04 2.70 2.63 3k2wA1 TYR 118 H 0.21 0.63 -0.12 -0.55 8.29 8.46 3k2wA1 TYR 118 HA 0.05 -0.00 0.43 -0.75 4.56 4.28 3k2wA1 TYR 118 HB2 0.12 -0.07 0.07 -0.04 3.06 3.14 3k2wA1 TYR 118 HB3 0.05 0.11 0.09 -0.04 2.98 3.19 3k2wA1 TYR 118 HD2 0.07 0.02 -0.15 -0.04 7.15 7.05 3k2wA1 TYR 118 HE2 0.05 0.03 -0.07 -0.04 6.85 6.83 3k2wA1 GLY 119 H 0.15 0.36 -0.35 -0.55 8.43 8.04 3k2wA1 GLY 119 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 3k2wA1 GLY 119 HA3 0.05 0.09 0.05 -0.51 4.01 3.69 3k2wA1 CYS 120 H 0.02 0.50 -0.12 -0.55 8.50 8.36 3k2wA1 CYS 120 HA -0.00 0.05 0.45 -0.75 4.58 4.32 3k2wA1 CYS 120 HB2 0.02 0.05 0.19 -0.04 2.97 3.20 3k2wA1 CYS 120 HB3 0.01 -0.06 0.07 -0.04 2.97 2.94 3k2wA1 ASP 121 H -0.09 0.52 -0.28 -0.55 8.40 8.00 3k2wA1 ASP 121 HA -0.07 -0.05 0.29 -0.75 4.63 4.05 3k2wA1 ASP 121 HB2 -0.30 0.24 0.15 -0.04 2.71 2.76 3k2wA1 ASP 121 HB3 -0.14 -0.09 0.04 -0.04 2.70 2.47 3k2wA1 ASN 122 H -0.17 0.44 -0.60 -0.55 8.53 7.66 3k2wA1 ASN 122 HA -0.12 0.04 0.44 -0.75 4.76 4.37 3k2wA1 ASN 122 HB2 -0.14 0.24 0.06 -0.04 2.88 3.00 3k2wA1 ASN 122 HB3 -0.09 -0.05 0.07 -0.04 2.79 2.67 3k2wA1 ASN 122 HD21 -1.14 -0.16 -0.09 -0.04 7.03 5.60 3k2wA1 ASN 122 HD22 -0.62 0.46 0.08 -0.04 7.74 7.61 3k2wA1 ALA 123 H -0.06 0.55 -0.26 -0.55 8.40 8.08 3k2wA1 ALA 123 HA -0.05 0.13 0.21 -0.75 4.34 3.87 3k2wA1 ALA 123 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 3k2wA1 LEU 124 H -0.05 0.15 -0.19 -0.55 8.37 7.74 3k2wA1 LEU 124 HA -0.04 0.16 0.63 -0.75 4.35 4.35 3k2wA1 LEU 124 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 3k2wA1 LEU 124 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 3k2wA1 LEU 124 HG -0.03 0.02 -0.08 -0.04 1.64 1.51 3k2wA1 LEU 124 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3k2wA1 LEU 124 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.66 3k2wA1 THR 125 H -0.05 0.26 -0.35 -0.55 8.28 7.59 3k2wA1 THR 125 HA -0.03 0.19 0.90 -0.75 4.39 4.69 3k2wA1 THR 125 HB -0.04 -0.05 0.05 -0.04 4.32 4.24 3k2wA1 THR 125 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 3k2wA1 ILE 126 H -0.04 0.33 0.02 -0.55 8.25 8.01 3k2wA1 ILE 126 HA -0.03 -0.02 0.57 -0.75 4.18 3.94 3k2wA1 ILE 126 HB -0.02 0.06 0.06 -0.04 1.89 1.95 3k2wA1 ILE 126 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.37 3k2wA1 ILE 126 HG13 -0.04 0.03 0.08 -0.04 1.21 1.24 3k2wA1 ILE 126 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3k2wA1 ILE 126 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3k2wA1 GLU 127 H -0.03 0.20 0.22 -0.55 8.60 8.45 3k2wA1 GLU 127 HA -0.02 0.12 0.94 -0.75 4.29 4.57 3k2wA1 GLU 127 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 3k2wA1 GLU 127 HB3 -0.03 0.08 -0.22 -0.04 1.99 1.79 3k2wA1 GLU 127 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.34 3k2wA1 GLU 127 HG3 -0.03 0.04 -0.06 -0.04 2.34 2.25 3k2wA1 GLY 128 H -0.03 0.07 0.16 -0.55 8.43 8.09 3k2wA1 GLY 128 HA2 -0.03 0.20 0.87 -0.51 4.01 4.54 3k2wA1 GLY 128 HA3 -0.06 0.02 0.51 -0.51 4.01 3.96 3k2wA1 ASP 129 H -0.08 0.55 0.34 -0.55 8.40 8.66 3k2wA1 ASP 129 HA -0.06 0.20 1.01 -0.75 4.63 5.04 3k2wA1 ASP 129 HB2 -0.06 -0.07 0.10 -0.04 2.71 2.64 3k2wA1 ASP 129 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.59 3k2wA1 ILE 130 H -0.09 0.21 0.19 -0.55 8.25 8.02 3k2wA1 ILE 130 HA -0.28 0.24 1.07 -0.75 4.18 4.46 3k2wA1 ILE 130 HB -0.11 -0.03 0.14 -0.04 1.89 1.84 3k2wA1 ILE 130 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 3k2wA1 ILE 130 HG13 -0.05 -0.05 -0.24 -0.04 1.21 0.83 3k2wA1 ILE 130 HG23 -0.39 0.00 -0.05 -0.04 0.93 0.45 3k2wA1 ILE 130 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 3k2wA1 LEU 131 H -0.30 0.91 0.39 -0.55 8.37 8.83 3k2wA1 LEU 131 HA -0.11 0.19 0.97 -0.75 4.35 4.64 3k2wA1 LEU 131 HB2 -0.16 -0.01 -0.01 -0.04 1.64 1.41 3k2wA1 LEU 131 HB3 -0.10 0.08 0.05 -0.04 1.64 1.63 3k2wA1 LEU 131 HG -0.10 -0.04 -0.52 -0.04 1.64 0.94 3k2wA1 LEU 131 HD13 -0.08 -0.00 -0.16 -0.04 0.93 0.64 3k2wA1 LEU 131 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 3k2wA1 PRO 132 HA -0.08 0.09 0.66 -0.51 4.44 4.61 3k2wA1 PRO 132 HB2 -0.03 0.07 -0.04 -0.04 2.28 2.24 3k2wA1 PRO 132 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 3k2wA1 PRO 132 HG2 -0.03 0.01 0.03 -0.04 2.03 1.99 3k2wA1 PRO 132 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 3k2wA1 PRO 132 HD2 -0.06 0.08 0.22 -0.04 3.68 3.88 3k2wA1 PRO 132 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 3k2wA1 SER 133 H -0.03 0.24 0.24 -0.55 8.46 8.37 3k2wA1 SER 133 HA 0.01 0.19 0.97 -0.75 4.49 4.90 3k2wA1 SER 133 HB2 0.01 -0.01 -0.22 -0.04 3.95 3.69 3k2wA1 SER 133 HB3 0.01 0.30 0.04 -0.04 3.93 4.24 3k2wA1 ASP 134 H 0.04 0.16 0.09 -0.55 8.40 8.15 3k2wA1 ASP 134 HA 0.01 0.12 0.60 -0.75 4.63 4.61 3k2wA1 ASP 134 HB2 0.04 -0.01 0.06 -0.04 2.71 2.75 3k2wA1 ASP 134 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 3k2wA1 ASN 135 H 0.04 0.01 -0.28 -0.55 8.53 7.75 3k2wA1 ASN 135 HA 0.02 0.18 0.95 -0.75 4.76 5.16 3k2wA1 ASN 135 HB2 0.04 -0.02 -0.03 -0.04 2.88 2.83 3k2wA1 ASN 135 HB3 0.03 0.07 0.05 -0.04 2.79 2.89 3k2wA1 ASN 135 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 3k2wA1 ASN 135 HD22 0.02 0.11 -0.03 -0.04 7.74 7.80 3k2wA1 GLN 136 H 0.01 0.09 0.09 -0.55 8.47 8.13 3k2wA1 GLN 136 HA 0.01 0.12 0.60 -0.75 4.36 4.33 3k2wA1 GLN 136 HB2 0.01 -0.00 0.10 -0.04 2.15 2.21 3k2wA1 GLN 136 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 3k2wA1 GLN 136 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 3k2wA1 GLN 136 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 3k2wA1 GLN 136 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 3k2wA1 GLN 136 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 3k2wA1 ASP 137 H 0.01 0.14 0.16 -0.55 8.40 8.17 3k2wA1 ASP 137 HA 0.02 0.05 0.33 -0.75 4.63 4.27 3k2wA1 ASP 137 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 3k2wA1 ASP 137 HB3 0.02 0.00 0.05 -0.04 2.70 2.73 3k2wA1 GLU 138 H 0.02 0.27 -0.14 -0.55 8.60 8.20 3k2wA1 GLU 138 HA 0.06 0.34 0.89 -0.75 4.29 4.82 3k2wA1 GLU 138 HB2 0.05 0.02 -0.20 -0.04 2.09 1.92 3k2wA1 GLU 138 HB3 0.04 0.07 -0.12 -0.04 1.99 1.94 3k2wA1 GLU 138 HG2 0.08 -0.04 -0.29 -0.04 2.34 2.05 3k2wA1 GLU 138 HG3 0.11 0.15 -0.19 -0.04 2.34 2.36 3k2wA1 LYS 139 H 0.06 0.43 0.28 -0.55 8.42 8.64 3k2wA1 LYS 139 HA -0.12 0.17 0.80 -0.75 4.32 4.41 3k2wA1 LYS 139 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 3k2wA1 LYS 139 HB3 -0.49 0.08 0.03 -0.04 1.79 1.37 3k2wA1 LYS 139 HG2 -0.10 0.06 0.02 -0.04 1.46 1.39 3k2wA1 LYS 139 HG3 -0.02 -0.10 -0.34 -0.04 1.46 0.97 3k2wA1 LYS 139 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.66 3k2wA1 LYS 139 HD3 -0.09 0.03 -0.04 -0.04 1.68 1.54 3k2wA1 LYS 139 HE2 0.03 0.00 -0.04 -0.04 2.99 2.93 3k2wA1 LYS 139 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3k2wA1 ILE 140 H -0.28 0.62 0.21 -0.55 8.25 8.25 3k2wA1 ILE 140 HA -0.23 0.33 1.17 -0.75 4.18 4.69 3k2wA1 ILE 140 HB -0.25 -0.02 -0.01 -0.04 1.89 1.57 3k2wA1 ILE 140 HG12 -0.56 -0.01 -0.10 -0.04 1.49 0.78 3k2wA1 ILE 140 HG13 -0.15 -0.11 -0.38 -0.04 1.21 0.53 3k2wA1 ILE 140 HG23 -0.49 -0.00 -0.16 -0.04 0.93 0.24 3k2wA1 ILE 140 HD13 -0.10 0.03 -0.04 -0.04 0.88 0.73 3k2wA1 TYR 141 H 0.07 0.71 0.42 -0.55 8.29 8.93 3k2wA1 TYR 141 HA -0.14 0.32 1.14 -0.75 4.56 5.12 3k2wA1 TYR 141 HB2 0.04 -0.08 0.16 -0.04 3.06 3.14 3k2wA1 TYR 141 HB3 -0.32 0.05 0.04 -0.04 2.98 2.71 3k2wA1 TYR 141 HD2 -0.07 0.10 -0.06 -0.04 7.15 7.08 3k2wA1 TYR 141 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 3k2wA1 ILE 142 H -0.07 0.62 0.31 -0.55 8.25 8.55 3k2wA1 ILE 142 HA 0.05 0.26 1.02 -0.75 4.18 4.76 3k2wA1 ILE 142 HB -0.03 -0.07 0.20 -0.04 1.89 1.94 3k2wA1 ILE 142 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 3k2wA1 ILE 142 HG13 -0.06 -0.09 -0.35 -0.04 1.21 0.67 3k2wA1 ILE 142 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 3k2wA1 ILE 142 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.75 3k2wA1 HIS 143 H 0.22 0.69 0.24 -0.55 8.41 9.02 3k2wA1 HIS 143 HA 0.02 0.02 0.70 -0.75 4.63 4.62 3k2wA1 HIS 143 HB2 0.01 0.01 0.06 -0.04 3.26 3.31 3k2wA1 HIS 143 HB3 0.00 0.09 0.01 -0.04 3.20 3.26 3k2wA1 HIS 143 HD2 0.03 0.11 -0.06 -0.04 6.97 7.01 3k2wA1 HIS 143 HE1 -0.11 -0.02 -0.04 -0.04 7.75 7.54 3k2wA1 LYS 144 H 0.08 0.14 0.15 -0.55 8.42 8.23 3k2wA1 LYS 144 HA 0.06 0.35 0.99 -0.75 4.32 4.96 3k2wA1 LYS 144 HB2 0.03 -0.06 0.01 -0.04 1.87 1.80 3k2wA1 LYS 144 HB3 0.04 0.10 -0.05 -0.04 1.79 1.84 3k2wA1 LYS 144 HG2 0.03 0.06 -0.13 -0.04 1.46 1.37 3k2wA1 LYS 144 HG3 0.01 -0.11 -0.19 -0.04 1.46 1.14 3k2wA1 LYS 144 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.47 3k2wA1 LYS 144 HD3 0.02 0.05 -0.07 -0.04 1.68 1.64 3k2wA1 LYS 144 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3k2wA1 LYS 144 HE3 -0.01 0.08 0.07 -0.04 2.99 3.10 3k2wA1 VAL 145 H 0.05 0.70 0.24 -0.55 8.24 8.69 3k2wA1 VAL 145 HA 0.03 0.16 0.78 -0.75 4.13 4.35 3k2wA1 VAL 145 HB 0.02 0.05 0.03 -0.04 2.12 2.18 3k2wA1 VAL 145 HG13 0.03 -0.04 -0.33 -0.04 0.97 0.59 3k2wA1 VAL 145 HG23 0.03 0.06 -0.25 -0.04 0.95 0.75 3k2wA1 PRO 146 HA 0.08 0.20 0.52 -0.51 4.44 4.73 3k2wA1 PRO 146 HB2 0.07 -0.09 -0.11 -0.04 2.28 2.11 3k2wA1 PRO 146 HB3 0.10 0.05 -0.31 -0.04 2.02 1.81 3k2wA1 PRO 146 HG2 0.03 -0.02 0.12 -0.04 2.03 2.12 3k2wA1 PRO 146 HG3 0.02 0.24 0.21 -0.04 2.03 2.46 3k2wA1 PRO 146 HD2 0.02 0.00 0.18 -0.04 3.68 3.84 3k2wA1 PRO 146 HD3 0.01 0.11 0.25 -0.04 3.65 3.98 3k2wA1 ARG 147 H 0.10 0.28 0.14 -0.55 8.46 8.43 3k2wA1 ARG 147 HA 0.05 0.11 0.74 -0.75 4.34 4.49 3k2wA1 ARG 147 HB2 0.09 -0.03 -0.04 -0.04 1.90 1.87 3k2wA1 ARG 147 HB3 0.05 0.03 -0.09 -0.04 1.80 1.75 3k2wA1 ARG 147 HG2 0.05 -0.06 -0.16 -0.04 1.67 1.47 3k2wA1 ARG 147 HG3 0.09 0.11 -0.32 -0.04 1.67 1.50 3k2wA1 ARG 147 HD2 0.03 -0.08 -0.12 -0.04 3.22 3.01 3k2wA1 ARG 147 HD3 0.03 0.11 -0.02 -0.04 3.22 3.29 3k2wA1 GLY 148 H 0.08 0.16 -0.04 -0.55 8.43 8.09 3k2wA1 GLY 148 HA2 0.06 0.01 0.32 -0.51 4.01 3.89 3k2wA1 GLY 148 HA3 0.04 0.18 0.66 -0.51 4.01 4.38 3k2wA1 VAL 149 H 0.02 0.25 0.13 -0.55 8.24 8.09 3k2wA1 VAL 149 HA 0.03 0.17 0.71 -0.75 4.13 4.29 3k2wA1 VAL 149 HB 0.00 0.15 0.07 -0.04 2.12 2.30 3k2wA1 VAL 149 HG13 -0.00 -0.03 -0.25 -0.04 0.97 0.64 3k2wA1 VAL 149 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 3k2wA1 VAL 150 H 0.05 0.80 0.39 -0.55 8.24 8.93 3k2wA1 VAL 150 HA 0.06 0.23 0.99 -0.75 4.13 4.66 3k2wA1 VAL 150 HB 0.11 0.03 0.08 -0.04 2.12 2.30 3k2wA1 VAL 150 HG13 0.18 -0.04 -0.34 -0.04 0.97 0.73 3k2wA1 VAL 150 HG23 0.19 0.02 -0.15 -0.04 0.95 0.97 3k2wA1 VAL 151 H 0.04 0.73 0.34 -0.55 8.24 8.80 3k2wA1 VAL 151 HA 0.03 0.20 0.99 -0.75 4.13 4.60 3k2wA1 VAL 151 HB 0.02 0.09 0.14 -0.04 2.12 2.34 3k2wA1 VAL 151 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.69 3k2wA1 VAL 151 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 3k2wA1 GLY 152 H 0.04 0.48 0.21 -0.55 8.43 8.61 3k2wA1 GLY 152 HA2 0.06 0.34 1.01 -0.51 4.01 4.91 3k2wA1 GLY 152 HA3 0.05 -0.04 0.31 -0.51 4.01 3.83 3k2wA1 ILE 153 H 0.04 0.77 0.34 -0.55 8.25 8.86 3k2wA1 ILE 153 HA 0.04 0.21 1.01 -0.75 4.18 4.68 3k2wA1 ILE 153 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 3k2wA1 ILE 153 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.37 3k2wA1 ILE 153 HG13 0.03 0.00 -0.44 -0.04 1.21 0.76 3k2wA1 ILE 153 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 3k2wA1 ILE 153 HD13 0.02 0.01 -0.14 -0.04 0.88 0.74 3k2wA1 THR 154 H 0.04 0.46 0.27 -0.55 8.28 8.51 3k2wA1 THR 154 HA 0.02 0.16 1.05 -0.75 4.39 4.88 3k2wA1 THR 154 HB 0.04 -0.05 0.10 -0.04 4.32 4.38 3k2wA1 THR 154 HG23 0.03 0.02 -0.33 -0.04 1.22 0.89 3k2wA1 ALA 155 H 0.01 0.07 0.16 -0.55 8.40 8.09 3k2wA1 ALA 155 HA -0.04 0.15 0.78 -0.75 4.34 4.48 3k2wA1 ALA 155 HB3 -0.20 0.01 0.04 -0.04 1.41 1.21 3k2wA1 TRP 156 H -0.50 0.12 0.18 -0.55 7.97 7.22 3k2wA1 TRP 156 HA 0.04 0.24 0.93 -0.75 4.62 5.08 3k2wA1 TRP 156 HB2 0.01 0.13 0.07 -0.04 3.23 3.40 3k2wA1 TRP 156 HB3 0.02 -0.11 0.08 -0.04 3.23 3.18 3k2wA1 TRP 156 HD1 0.02 -0.06 0.08 -0.04 7.22 7.22 3k2wA1 TRP 156 HE1 0.02 -0.01 0.04 -0.04 10.20 10.21 3k2wA1 TRP 156 HE3 0.01 0.06 -0.37 -0.04 7.59 7.25 3k2wA1 TRP 156 HZ2 0.15 -0.00 0.03 -0.04 7.44 7.58 3k2wA1 TRP 156 HZ3 -0.01 0.15 0.05 -0.04 7.13 7.28 3k2wA1 TRP 156 HH2 0.25 0.14 0.08 -0.04 7.19 7.62 3k2wA1 ASN 157 H -0.39 -0.00 0.01 -0.55 8.53 7.60 3k2wA1 ASN 157 HA 0.15 0.16 0.37 -0.75 4.76 4.69 3k2wA1 ASN 157 HB2 -0.16 0.39 0.17 -0.04 2.88 3.24 3k2wA1 ASN 157 HB3 -0.41 -0.06 0.11 -0.04 2.79 2.39 3k2wA1 ASN 157 HD21 0.28 -0.13 -0.01 -0.04 7.03 7.14 3k2wA1 ASN 157 HD22 0.24 0.42 -0.00 -0.04 7.74 8.36 3k2wA1 PHE 158 H 0.13 0.02 -0.35 -0.55 8.34 7.59 3k2wA1 PHE 158 HA 0.08 0.21 0.57 -0.75 4.62 4.72 3k2wA1 PHE 158 HB2 0.04 -0.02 0.08 -0.04 3.15 3.21 3k2wA1 PHE 158 HB3 0.07 -0.16 0.07 -0.04 3.06 3.00 3k2wA1 PHE 158 HD2 0.05 -0.10 -0.07 -0.04 7.28 7.12 3k2wA1 PHE 158 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 3k2wA1 PHE 158 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 3k2wA1 PRO 159 HA 0.11 0.22 0.28 -0.51 4.44 4.53 3k2wA1 PRO 159 HB2 0.10 -0.09 -0.02 -0.04 2.28 2.23 3k2wA1 PRO 159 HB3 0.11 0.20 0.14 -0.04 2.02 2.43 3k2wA1 PRO 159 HG2 0.10 -0.02 0.05 -0.04 2.03 2.12 3k2wA1 PRO 159 HG3 0.15 0.19 0.11 -0.04 2.03 2.44 3k2wA1 PRO 159 HD2 0.10 0.00 0.06 -0.04 3.68 3.80 3k2wA1 PRO 159 HD3 0.07 0.38 -0.28 -0.04 3.65 3.78 3k2wA1 LEU 160 H 0.13 0.13 -0.14 -0.55 8.37 7.95 3k2wA1 LEU 160 HA 0.07 0.15 0.35 -0.75 4.35 4.17 3k2wA1 LEU 160 HB2 0.09 -0.03 -0.04 -0.04 1.64 1.62 3k2wA1 LEU 160 HB3 0.10 0.06 -0.11 -0.04 1.64 1.64 3k2wA1 LEU 160 HG 0.05 0.01 -0.06 -0.04 1.64 1.59 3k2wA1 LEU 160 HD13 0.06 -0.01 -0.25 -0.04 0.93 0.69 3k2wA1 LEU 160 HD23 0.04 0.03 -0.13 -0.04 0.89 0.79 3k2wA1 ALA 161 H 0.17 0.06 -0.16 -0.55 8.40 7.93 3k2wA1 ALA 161 HA 0.18 0.10 0.39 -0.75 4.34 4.25 3k2wA1 ALA 161 HB3 0.20 0.03 0.00 -0.04 1.41 1.60 3k2wA1 LEU 162 H 0.10 0.38 -0.27 -0.55 8.37 8.03 3k2wA1 LEU 162 HA -0.14 0.06 0.40 -0.75 4.35 3.92 3k2wA1 LEU 162 HB2 0.06 0.16 0.09 -0.04 1.64 1.90 3k2wA1 LEU 162 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 3k2wA1 LEU 162 HG 0.10 0.00 0.03 -0.04 1.64 1.72 3k2wA1 LEU 162 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.88 3k2wA1 LEU 162 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 3k2wA1 ALA 163 H 0.02 0.22 -0.41 -0.55 8.40 7.69 3k2wA1 ALA 163 HA 0.00 0.08 0.49 -0.75 4.34 4.16 3k2wA1 ALA 163 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 3k2wA1 GLY 164 H -0.01 0.52 -0.02 -0.55 8.43 8.37 3k2wA1 GLY 164 HA2 -0.00 0.03 0.49 -0.51 4.01 4.01 3k2wA1 GLY 164 HA3 0.03 0.14 0.39 -0.51 4.01 4.06 3k2wA1 ARG 165 H -0.44 0.53 -0.17 -0.55 8.46 7.83 3k2wA1 ARG 165 HA -1.08 -0.01 0.34 -0.75 4.34 2.84 3k2wA1 ARG 165 HB2 -1.32 0.05 0.07 -0.04 1.90 0.66 3k2wA1 ARG 165 HB3 -0.43 0.21 -0.01 -0.04 1.80 1.53 3k2wA1 ARG 165 HG2 -0.29 0.04 -0.11 -0.04 1.67 1.27 3k2wA1 ARG 165 HG3 -0.94 -0.06 0.01 -0.04 1.67 0.65 3k2wA1 ARG 165 HD2 -0.33 -0.05 -0.09 -0.04 3.22 2.71 3k2wA1 ARG 165 HD3 -0.12 0.03 -0.09 -0.04 3.22 2.99 3k2wA1 LYS 166 H -0.13 0.14 -0.77 -0.55 8.42 7.11 3k2wA1 LYS 166 HA -0.01 0.18 0.72 -0.75 4.32 4.45 3k2wA1 LYS 166 HB2 -0.00 0.01 0.04 -0.04 1.87 1.88 3k2wA1 LYS 166 HB3 0.06 -0.00 -0.07 -0.04 1.79 1.73 3k2wA1 LYS 166 HG2 0.07 0.01 -0.17 -0.04 1.46 1.33 3k2wA1 LYS 166 HG3 -0.05 0.04 -0.19 -0.04 1.46 1.22 3k2wA1 LYS 166 HD2 0.02 -0.08 -0.17 -0.04 1.69 1.42 3k2wA1 LYS 166 HD3 0.06 0.10 -0.11 -0.04 1.68 1.70 3k2wA1 LYS 166 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 3k2wA1 LYS 166 HE3 0.02 0.06 -0.11 -0.04 2.99 2.92 3k2wA1 ILE 167 H -0.02 0.57 0.10 -0.55 8.25 8.36 3k2wA1 ILE 167 HA 0.01 0.04 0.44 -0.75 4.18 3.91 3k2wA1 ILE 167 HB 0.07 0.03 0.16 -0.04 1.89 2.11 3k2wA1 ILE 167 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.49 3k2wA1 ILE 167 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 3k2wA1 ILE 167 HG23 0.25 -0.00 -0.17 -0.04 0.93 0.97 3k2wA1 ILE 167 HD13 0.16 -0.03 -0.15 -0.04 0.88 0.81 3k2wA1 GLY 168 H -0.01 0.51 -0.18 -0.55 8.43 8.21 3k2wA1 GLY 168 HA2 0.06 -0.03 0.34 -0.51 4.01 3.88 3k2wA1 GLY 168 HA3 0.04 0.16 0.22 -0.51 4.01 3.91 3k2wA1 PRO 169 HA -0.09 0.07 0.52 -0.51 4.44 4.43 3k2wA1 PRO 169 HB2 -0.66 0.11 -0.13 -0.04 2.28 1.55 3k2wA1 PRO 169 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 3k2wA1 PRO 169 HG2 -0.38 0.10 0.02 -0.04 2.03 1.73 3k2wA1 PRO 169 HG3 0.03 -0.04 0.03 -0.04 2.03 2.01 3k2wA1 PRO 169 HD2 -0.09 0.03 -0.37 -0.04 3.68 3.21 3k2wA1 PRO 169 HD3 0.03 0.04 0.02 -0.04 3.65 3.70 3k2wA1 ALA 170 H -0.40 0.37 -0.35 -0.55 8.40 7.46 3k2wA1 ALA 170 HA -0.36 0.08 0.37 -0.75 4.34 3.67 3k2wA1 ALA 170 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.28 3k2wA1 LEU 171 H 0.02 0.56 -0.05 -0.55 8.37 8.35 3k2wA1 LEU 171 HA 0.32 0.36 0.50 -0.75 4.35 4.77 3k2wA1 LEU 171 HB2 0.19 0.02 0.08 -0.04 1.64 1.89 3k2wA1 LEU 171 HB3 0.33 -0.03 0.00 -0.04 1.64 1.90 3k2wA1 LEU 171 HG 0.02 0.03 0.07 -0.04 1.64 1.72 3k2wA1 LEU 171 HD13 -0.12 -0.05 -0.09 -0.04 0.93 0.63 3k2wA1 LEU 171 HD23 -0.14 0.00 -0.12 -0.04 0.89 0.59 3k2wA1 ILE 172 H 0.10 0.39 -0.09 -0.55 8.25 8.10 3k2wA1 ILE 172 HA 0.08 -0.01 0.29 -0.75 4.18 3.79 3k2wA1 ILE 172 HB 0.06 0.00 -0.01 -0.04 1.89 1.90 3k2wA1 ILE 172 HG12 -0.01 0.11 -0.15 -0.04 1.49 1.40 3k2wA1 ILE 172 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 3k2wA1 ILE 172 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.83 3k2wA1 ILE 172 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 3k2wA1 THR 173 H 0.05 0.26 -0.58 -0.55 8.28 7.46 3k2wA1 THR 173 HA 0.01 0.07 0.39 -0.75 4.39 4.10 3k2wA1 THR 173 HB 0.08 -0.01 0.05 -0.04 4.32 4.40 3k2wA1 THR 173 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 3k2wA1 GLY 174 H 0.11 0.57 -0.46 -0.55 8.43 8.11 3k2wA1 GLY 174 HA2 -0.21 0.04 0.23 -0.51 4.01 3.55 3k2wA1 GLY 174 HA3 -0.04 0.04 0.52 -0.51 4.01 4.02 3k2wA1 ASN 175 H 0.22 0.26 -0.10 -0.55 8.53 8.36 3k2wA1 ASN 175 HA 0.18 0.06 0.93 -0.75 4.76 5.17 3k2wA1 ASN 175 HB2 0.15 0.09 -0.00 -0.04 2.88 3.08 3k2wA1 ASN 175 HB3 0.13 0.12 0.16 -0.04 2.79 3.15 3k2wA1 ASN 175 HD21 0.21 0.41 0.18 -0.04 7.03 7.78 3k2wA1 ASN 175 HD22 0.17 0.17 0.18 -0.04 7.74 8.22 3k2wA1 THR 176 H 0.09 0.21 0.20 -0.55 8.28 8.23 3k2wA1 THR 176 HA -0.21 0.22 0.85 -0.75 4.39 4.50 3k2wA1 THR 176 HB -0.13 0.05 0.24 -0.04 4.32 4.44 3k2wA1 THR 176 HG23 -0.16 -0.03 -0.14 -0.04 1.22 0.85 3k2wA1 MET 177 H -0.11 0.66 0.33 -0.55 8.47 8.80 3k2wA1 MET 177 HA 0.01 0.33 1.04 -0.75 4.52 5.15 3k2wA1 MET 177 HB2 0.00 0.06 -0.20 -0.04 2.15 1.97 3k2wA1 MET 177 HB3 -0.05 -0.03 0.10 -0.04 2.03 2.01 3k2wA1 MET 177 HG2 0.01 -0.13 -0.36 -0.04 2.63 2.11 3k2wA1 MET 177 HG3 0.03 0.12 -0.16 -0.04 2.56 2.51 3k2wA1 MET 177 HE3 0.07 0.05 -0.27 -0.04 2.10 1.91 3k2wA1 VAL 178 H 0.01 0.60 0.29 -0.55 8.24 8.59 3k2wA1 VAL 178 HA -0.00 0.17 0.84 -0.75 4.13 4.38 3k2wA1 VAL 178 HB 0.01 0.00 0.11 -0.04 2.12 2.19 3k2wA1 VAL 178 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.71 3k2wA1 VAL 178 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 3k2wA1 LEU 179 H 0.02 0.85 0.32 -0.55 8.37 9.02 3k2wA1 LEU 179 HA 0.03 0.25 0.93 -0.75 4.35 4.81 3k2wA1 LEU 179 HB2 0.03 0.03 -0.02 -0.04 1.64 1.63 3k2wA1 LEU 179 HB3 0.04 0.03 0.15 -0.04 1.64 1.83 3k2wA1 LEU 179 HG 0.05 -0.08 -0.28 -0.04 1.64 1.29 3k2wA1 LEU 179 HD13 0.04 0.03 -0.12 -0.04 0.93 0.84 3k2wA1 LEU 179 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 3k2wA1 LYS 180 H 0.04 0.79 0.37 -0.55 8.42 9.06 3k2wA1 LYS 180 HA 0.05 0.00 1.10 -0.75 4.32 4.71 3k2wA1 LYS 180 HB2 0.03 0.00 -0.15 -0.04 1.87 1.71 3k2wA1 LYS 180 HB3 0.04 0.00 0.16 -0.04 1.79 1.94 3k2wA1 LYS 180 HG2 0.04 0.00 -0.24 -0.04 1.46 1.22 3k2wA1 LYS 180 HG3 0.04 0.00 -0.09 -0.04 1.46 1.37 3k2wA1 LYS 180 HD2 0.03 -0.04 -0.30 -0.04 1.69 1.33 3k2wA1 LYS 180 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 3k2wA1 LYS 180 HE2 0.03 -0.20 -0.26 -0.04 2.99 2.51 3k2wA1 LYS 180 HE3 0.04 0.00 -0.24 -0.04 2.99 2.75 3k2wA1 PRO 181 HA 0.07 0.07 0.69 -0.51 4.44 4.76 3k2wA1 PRO 181 HB2 0.08 0.20 0.04 -0.04 2.28 2.56 3k2wA1 PRO 181 HB3 0.07 -0.02 0.11 -0.04 2.02 2.14 3k2wA1 PRO 181 HG2 0.06 0.03 0.02 -0.04 2.03 2.10 3k2wA1 PRO 181 HG3 0.07 -0.01 -0.00 -0.04 2.03 2.04 3k2wA1 PRO 181 HD2 0.06 0.28 0.24 -0.04 3.68 4.21 3k2wA1 PRO 181 HD3 0.06 0.15 -0.01 -0.04 3.65 3.81 3k2wA1 THR 182 H 0.11 0.19 0.03 -0.55 8.28 8.06 3k2wA1 THR 182 HA 0.09 0.10 0.59 -0.75 4.39 4.41 3k2wA1 THR 182 HB 0.18 -0.12 0.12 -0.04 4.32 4.47 3k2wA1 THR 182 HG23 0.23 0.05 0.04 -0.04 1.22 1.51 3k2wA1 GLN 183 H 0.06 0.11 0.18 -0.55 8.47 8.28 3k2wA1 GLN 183 HA 0.03 0.11 0.43 -0.75 4.36 4.17 3k2wA1 GLN 183 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 3k2wA1 GLN 183 HB3 0.03 0.26 0.15 -0.04 2.02 2.41 3k2wA1 GLN 183 HG2 0.04 -0.12 0.14 -0.04 2.40 2.42 3k2wA1 GLN 183 HG3 0.00 0.07 -0.15 -0.04 2.39 2.27 3k2wA1 GLN 183 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 3k2wA1 GLN 183 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 3k2wA1 GLU 184 H 0.04 -0.08 -0.26 -0.55 8.60 7.76 3k2wA1 GLU 184 HA -0.06 0.16 0.64 -0.75 4.29 4.27 3k2wA1 GLU 184 HB2 -0.03 -0.14 0.10 -0.04 2.09 1.97 3k2wA1 GLU 184 HB3 -0.18 0.15 0.01 -0.04 1.99 1.92 3k2wA1 GLU 184 HG2 -0.14 0.10 0.09 -0.04 2.34 2.34 3k2wA1 GLU 184 HG3 -0.08 -0.09 0.02 -0.04 2.34 2.16 3k2wA1 THR 185 H 0.09 -0.03 -0.28 -0.55 8.28 7.52 3k2wA1 THR 185 HA 0.03 0.26 0.95 -0.75 4.39 4.87 3k2wA1 THR 185 HB 0.10 -0.09 0.09 -0.04 4.32 4.37 3k2wA1 THR 185 HG23 0.09 0.09 -0.15 -0.04 1.22 1.20 3k2wA1 PRO 186 HA 0.07 0.13 0.76 -0.51 4.44 4.89 3k2wA1 PRO 186 HB2 0.05 -0.02 -0.03 -0.04 2.28 2.24 3k2wA1 PRO 186 HB3 0.05 0.17 -0.11 -0.04 2.02 2.08 3k2wA1 PRO 186 HG2 -0.00 -0.03 -0.13 -0.04 2.03 1.82 3k2wA1 PRO 186 HG3 0.01 0.16 -0.10 -0.04 2.03 2.06 3k2wA1 PRO 186 HD2 -0.01 -0.02 0.04 -0.04 3.68 3.64 3k2wA1 PRO 186 HD3 0.00 0.28 -0.78 -0.04 3.65 3.11 3k2wA1 LEU 187 H 0.05 0.16 -0.07 -0.55 8.37 7.97 3k2wA1 LEU 187 HA 0.10 0.19 0.21 -0.75 4.35 4.10 3k2wA1 LEU 187 HB2 0.11 0.00 0.07 -0.04 1.64 1.78 3k2wA1 LEU 187 HB3 0.32 0.02 -0.07 -0.04 1.64 1.87 3k2wA1 LEU 187 HG -0.07 -0.01 -0.08 -0.04 1.64 1.44 3k2wA1 LEU 187 HD13 -0.59 0.02 -0.10 -0.04 0.93 0.22 3k2wA1 LEU 187 HD23 -0.09 -0.00 -0.17 -0.04 0.89 0.59 3k2wA1 ALA 188 H 0.13 0.13 -0.05 -0.55 8.40 8.07 3k2wA1 ALA 188 HA 0.10 0.12 0.46 -0.75 4.34 4.26 3k2wA1 ALA 188 HB3 0.09 0.02 -0.03 -0.04 1.41 1.44 3k2wA1 THR 189 H 0.09 0.09 -0.44 -0.55 8.28 7.47 3k2wA1 THR 189 HA 0.07 0.07 0.32 -0.75 4.39 4.10 3k2wA1 THR 189 HB 0.08 0.12 -0.05 -0.04 4.32 4.42 3k2wA1 THR 189 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 3k2wA1 THR 190 H 0.10 0.31 -0.29 -0.55 8.28 7.86 3k2wA1 THR 190 HA 0.12 0.03 0.44 -0.75 4.39 4.23 3k2wA1 THR 190 HB 0.14 0.05 0.13 -0.04 4.32 4.59 3k2wA1 THR 190 HG23 0.27 0.00 -0.03 -0.04 1.22 1.42 3k2wA1 GLU 191 H 0.10 0.34 -0.31 -0.55 8.60 8.18 3k2wA1 GLU 191 HA 0.10 0.03 0.50 -0.75 4.29 4.17 3k2wA1 GLU 191 HB2 0.06 0.25 0.17 -0.04 2.09 2.53 3k2wA1 GLU 191 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 3k2wA1 GLU 191 HG2 0.06 0.03 0.00 -0.04 2.34 2.39 3k2wA1 GLU 191 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.19 3k2wA1 LEU 192 H 0.05 0.38 -0.43 -0.55 8.37 7.83 3k2wA1 LEU 192 HA 0.10 0.00 0.29 -0.75 4.35 3.98 3k2wA1 LEU 192 HB2 0.05 0.19 0.04 -0.04 1.64 1.88 3k2wA1 LEU 192 HB3 0.24 -0.02 -0.01 -0.04 1.64 1.80 3k2wA1 LEU 192 HG 0.07 0.08 0.09 -0.04 1.64 1.84 3k2wA1 LEU 192 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 3k2wA1 LEU 192 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 3k2wA1 GLY 193 H -0.19 0.35 -0.51 -0.55 8.43 7.54 3k2wA1 GLY 193 HA2 -1.14 0.09 0.24 -0.51 4.01 2.69 3k2wA1 GLY 193 HA3 -1.68 0.08 0.21 -0.51 4.01 2.11 3k2wA1 ARG 194 H -0.03 0.29 -0.13 -0.55 8.46 8.04 3k2wA1 ARG 194 HA 0.04 0.00 0.54 -0.75 4.34 4.16 3k2wA1 ARG 194 HB2 0.24 0.00 0.12 -0.04 1.90 2.21 3k2wA1 ARG 194 HB3 0.07 0.00 0.13 -0.04 1.80 1.95 3k2wA1 ARG 194 HG2 0.06 -0.01 -0.16 -0.04 1.67 1.51 3k2wA1 ARG 194 HG3 0.12 0.00 0.05 -0.04 1.67 1.79 3k2wA1 ARG 194 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 3k2wA1 ARG 194 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 3k2wA1 ILE 195 H 0.01 0.33 -0.14 -0.55 8.25 7.91 3k2wA1 ILE 195 HA 0.08 0.05 0.37 -0.75 4.18 3.92 3k2wA1 ILE 195 HB 0.19 0.06 0.07 -0.04 1.89 2.17 3k2wA1 ILE 195 HG12 0.06 0.07 -0.08 -0.04 1.49 1.50 3k2wA1 ILE 195 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.14 3k2wA1 ILE 195 HG23 0.21 0.00 -0.25 -0.04 0.93 0.85 3k2wA1 ILE 195 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 3k2wA1 ALA 196 H -0.10 0.74 -0.11 -0.55 8.40 8.39 3k2wA1 ALA 196 HA -0.48 0.01 0.44 -0.75 4.34 3.55 3k2wA1 ALA 196 HB3 -0.61 0.01 0.02 -0.04 1.41 0.78 3k2wA1 LYS 197 H -0.11 0.32 -0.34 -0.55 8.42 7.73 3k2wA1 LYS 197 HA 0.00 0.12 0.42 -0.75 4.32 4.12 3k2wA1 LYS 197 HB2 0.04 0.14 0.26 -0.04 1.87 2.27 3k2wA1 LYS 197 HB3 0.06 -0.03 0.08 -0.04 1.79 1.87 3k2wA1 LYS 197 HG2 0.11 -0.02 0.08 -0.04 1.46 1.59 3k2wA1 LYS 197 HG3 0.22 0.11 0.10 -0.04 1.46 1.85 3k2wA1 LYS 197 HD2 0.08 -0.05 0.01 -0.04 1.69 1.68 3k2wA1 LYS 197 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 3k2wA1 LYS 197 HE2 0.05 0.26 0.10 -0.04 2.99 3.37 3k2wA1 LYS 197 HE3 0.04 -0.07 0.02 -0.04 2.99 2.95 3k2wA1 GLU 198 H 0.02 0.45 -0.03 -0.55 8.60 8.49 3k2wA1 GLU 198 HA 0.03 0.03 0.41 -0.75 4.29 4.01 3k2wA1 GLU 198 HB2 0.05 0.11 0.11 -0.04 2.09 2.32 3k2wA1 GLU 198 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 3k2wA1 GLU 198 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 3k2wA1 GLU 198 HG3 0.04 0.15 0.08 -0.04 2.34 2.57 3k2wA1 ALA 199 H 0.04 0.34 -0.31 -0.55 8.40 7.92 3k2wA1 ALA 199 HA 0.07 0.02 0.36 -0.75 4.34 4.04 3k2wA1 ALA 199 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 3k2wA1 GLY 200 H 0.01 0.34 -0.61 -0.55 8.43 7.62 3k2wA1 GLY 200 HA2 0.02 0.03 0.22 -0.51 4.01 3.78 3k2wA1 GLY 200 HA3 0.04 0.05 0.56 -0.51 4.01 4.15 3k2wA1 LEU 201 H -0.05 0.26 -0.10 -0.55 8.37 7.93 3k2wA1 LEU 201 HA 0.00 0.08 0.46 -0.75 4.35 4.14 3k2wA1 LEU 201 HB2 -0.23 0.04 0.08 -0.04 1.64 1.48 3k2wA1 LEU 201 HB3 -0.21 -0.08 -0.06 -0.04 1.64 1.25 3k2wA1 LEU 201 HG -0.44 0.08 -0.00 -0.04 1.64 1.23 3k2wA1 LEU 201 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.65 3k2wA1 LEU 201 HD23 -0.45 -0.04 -0.09 -0.04 0.89 0.27 3k2wA1 PRO 202 HA 0.00 0.03 0.45 -0.51 4.44 4.40 3k2wA1 PRO 202 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.17 3k2wA1 PRO 202 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 3k2wA1 PRO 202 HG2 0.44 0.07 0.05 -0.04 2.03 2.56 3k2wA1 PRO 202 HG3 0.18 0.06 0.09 -0.04 2.03 2.31 3k2wA1 PRO 202 HD2 -0.11 0.05 0.18 -0.04 3.68 3.75 3k2wA1 PRO 202 HD3 0.18 0.24 0.26 -0.04 3.65 4.29 3k2wA1 ASP 203 H -0.03 0.13 0.10 -0.55 8.40 8.05 3k2wA1 ASP 203 HA -0.10 -0.03 0.24 -0.75 4.63 3.99 3k2wA1 ASP 203 HB2 -0.06 -0.01 0.08 -0.04 2.71 2.69 3k2wA1 ASP 203 HB3 -0.10 0.08 -0.20 -0.04 2.70 2.44 3k2wA1 GLY 204 H -0.15 0.06 0.07 -0.55 8.43 7.87 3k2wA1 GLY 204 HA2 -0.14 -0.21 0.23 -0.51 4.01 3.37 3k2wA1 GLY 204 HA3 -0.11 0.26 0.44 -0.51 4.01 4.09 3k2wA1 VAL 205 H -0.23 0.40 -0.26 -0.55 8.24 7.61 3k2wA1 VAL 205 HA -0.39 0.11 0.44 -0.75 4.13 3.53 3k2wA1 VAL 205 HB -0.56 0.07 0.05 -0.04 2.12 1.63 3k2wA1 VAL 205 HG13 -1.58 0.01 -0.08 -0.04 0.97 -0.72 3k2wA1 VAL 205 HG23 -0.56 0.02 -0.11 -0.04 0.95 0.26 3k2wA1 LEU 206 H -0.19 0.11 -0.08 -0.55 8.37 7.65 3k2wA1 LEU 206 HA -0.11 0.26 0.90 -0.75 4.35 4.64 3k2wA1 LEU 206 HB2 -0.25 0.03 -0.07 -0.04 1.64 1.30 3k2wA1 LEU 206 HB3 -0.14 -0.07 0.05 -0.04 1.64 1.44 3k2wA1 LEU 206 HG -0.08 0.04 -0.06 -0.04 1.64 1.51 3k2wA1 LEU 206 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 3k2wA1 LEU 206 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 3k2wA1 ASN 207 H -0.03 0.74 0.25 -0.55 8.53 8.94 3k2wA1 ASN 207 HA 0.12 0.14 0.95 -0.75 4.76 5.22 3k2wA1 ASN 207 HB2 -0.02 0.01 0.21 -0.04 2.88 3.03 3k2wA1 ASN 207 HB3 -0.04 0.04 0.24 -0.04 2.79 2.99 3k2wA1 ASN 207 HD21 -0.09 0.30 -0.03 -0.04 7.03 7.16 3k2wA1 ASN 207 HD22 -0.06 0.16 0.01 -0.04 7.74 7.82 3k2wA1 VAL 208 H 0.18 0.42 0.33 -0.55 8.24 8.62 3k2wA1 VAL 208 HA 0.06 0.30 0.97 -0.75 4.13 4.71 3k2wA1 VAL 208 HB 0.06 0.05 0.09 -0.04 2.12 2.28 3k2wA1 VAL 208 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 3k2wA1 VAL 208 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.82 3k2wA1 ILE 209 H 0.05 0.68 0.29 -0.55 8.25 8.71 3k2wA1 ILE 209 HA 0.05 0.00 0.95 -0.75 4.18 4.43 3k2wA1 ILE 209 HB 0.02 0.00 -0.16 -0.04 1.89 1.71 3k2wA1 ILE 209 HG12 0.03 0.11 -0.09 -0.04 1.49 1.49 3k2wA1 ILE 209 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.16 3k2wA1 ILE 209 HG23 0.02 0.03 -0.19 -0.04 0.93 0.75 3k2wA1 ILE 209 HD13 0.01 -0.02 -0.26 -0.04 0.88 0.57 3k2wA1 ASN 210 H 0.05 0.15 0.16 -0.55 8.53 8.34 3k2wA1 ASN 210 HA 0.04 0.25 0.90 -0.75 4.76 5.19 3k2wA1 ASN 210 HB2 0.05 0.00 0.07 -0.04 2.88 2.96 3k2wA1 ASN 210 HB3 0.04 0.05 0.03 -0.04 2.79 2.87 3k2wA1 ASN 210 HD21 0.10 0.00 -0.03 -0.04 7.03 7.06 3k2wA1 ASN 210 HD22 0.09 0.28 0.12 -0.04 7.74 8.19 3k2wA1 GLY 211 H 0.03 0.27 0.12 -0.55 8.43 8.31 3k2wA1 GLY 211 HA2 0.02 0.21 0.12 -0.51 4.01 3.85 3k2wA1 GLY 211 HA3 0.02 0.06 0.56 -0.51 4.01 4.15 3k2wA1 THR 212 H 0.02 0.45 0.26 -0.55 8.28 8.46 3k2wA1 THR 212 HA 0.02 0.16 0.75 -0.75 4.39 4.57 3k2wA1 THR 212 HB 0.02 -0.12 0.17 -0.04 4.32 4.35 3k2wA1 THR 212 HG23 0.01 0.07 0.11 -0.04 1.22 1.37 3k2wA1 GLY 213 H 0.03 0.21 0.20 -0.55 8.43 8.32 3k2wA1 GLY 213 HA2 0.03 0.11 0.55 -0.51 4.01 4.19 3k2wA1 GLY 213 HA3 0.03 0.12 0.32 -0.51 4.01 3.97 3k2wA1 SER 214 H 0.02 0.04 -0.13 -0.55 8.46 7.84 3k2wA1 SER 214 HA 0.02 0.21 0.41 -0.75 4.49 4.38 3k2wA1 SER 214 HB2 0.01 0.10 0.04 -0.04 3.95 4.05 3k2wA1 SER 214 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 3k2wA1 VAL 215 H 0.02 -0.04 -0.35 -0.55 8.24 7.31 3k2wA1 VAL 215 HA 0.01 0.30 0.91 -0.75 4.13 4.60 3k2wA1 VAL 215 HB 0.01 -0.01 0.07 -0.04 2.12 2.14 3k2wA1 VAL 215 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 3k2wA1 VAL 215 HG23 0.01 0.01 -0.10 -0.04 0.95 0.84 3k2wA1 VAL 216 H 0.02 0.19 0.00 -0.55 8.24 7.91 3k2wA1 VAL 216 HA 0.01 0.03 0.34 -0.75 4.13 3.76 3k2wA1 VAL 216 HB 0.02 0.13 -0.07 -0.04 2.12 2.16 3k2wA1 VAL 216 HG13 0.02 0.01 -0.34 -0.04 0.97 0.62 3k2wA1 VAL 216 HG23 0.02 0.05 -0.10 -0.04 0.95 0.87 3k2wA1 GLY 217 H 0.02 0.35 -0.01 -0.55 8.43 8.25 3k2wA1 GLY 217 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 3k2wA1 GLY 217 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 3k2wA1 GLN 218 H 0.02 0.08 -0.60 -0.55 8.47 7.43 3k2wA1 GLN 218 HA 0.02 0.08 0.30 -0.75 4.36 4.01 3k2wA1 GLN 218 HB2 0.02 0.06 -0.17 -0.04 2.15 2.01 3k2wA1 GLN 218 HB3 0.02 0.01 -0.14 -0.04 2.02 1.87 3k2wA1 GLN 218 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 3k2wA1 GLN 218 HG3 0.01 0.04 0.02 -0.04 2.39 2.43 3k2wA1 GLN 218 HE21 0.01 0.07 -0.08 -0.04 6.97 6.93 3k2wA1 GLN 218 HE22 0.02 -0.07 -0.10 -0.04 7.69 7.50 3k2wA1 THR 219 H 0.02 0.39 -0.25 -0.55 8.28 7.89 3k2wA1 THR 219 HA 0.02 0.04 0.30 -0.75 4.39 4.00 3k2wA1 THR 219 HB 0.01 -0.00 0.07 -0.04 4.32 4.35 3k2wA1 THR 219 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 3k2wA1 LEU 220 H 0.01 0.41 -0.22 -0.55 8.37 8.03 3k2wA1 LEU 220 HA 0.01 0.00 0.40 -0.75 4.35 4.01 3k2wA1 LEU 220 HB2 0.02 0.11 0.01 -0.04 1.64 1.74 3k2wA1 LEU 220 HB3 0.01 0.03 -0.08 -0.04 1.64 1.56 3k2wA1 LEU 220 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 3k2wA1 LEU 220 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 3k2wA1 LEU 220 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 3k2wA1 CYS 221 H 0.02 0.35 -0.17 -0.55 8.50 8.15 3k2wA1 CYS 221 HA 0.01 0.09 0.48 -0.75 4.58 4.41 3k2wA1 CYS 221 HB2 0.02 0.01 0.08 -0.04 2.97 3.04 3k2wA1 CYS 221 HB3 0.01 0.02 -0.05 -0.04 2.97 2.91 3k2wA1 GLU 222 H 0.03 0.53 -0.11 -0.55 8.60 8.50 3k2wA1 GLU 222 HA 0.07 0.11 0.37 -0.75 4.29 4.08 3k2wA1 GLU 222 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 3k2wA1 GLU 222 HB3 0.07 -0.08 -0.06 -0.04 1.99 1.88 3k2wA1 GLU 222 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3k2wA1 GLU 222 HG3 0.03 0.03 -0.00 -0.04 2.34 2.35 3k2wA1 SER 223 H 0.02 0.23 -0.40 -0.55 8.46 7.77 3k2wA1 SER 223 HA -0.00 0.01 0.39 -0.75 4.49 4.14 3k2wA1 SER 223 HB2 -0.01 0.08 0.11 -0.04 3.95 4.09 3k2wA1 SER 223 HB3 -0.02 0.14 0.10 -0.04 3.93 4.11 3k2wA1 PRO 224 HA -0.71 0.27 0.63 -0.51 4.44 4.12 3k2wA1 PRO 224 HB2 -0.47 0.03 0.01 -0.04 2.28 1.80 3k2wA1 PRO 224 HB3 -1.62 0.05 0.11 -0.04 2.02 0.52 3k2wA1 PRO 224 HG2 -0.20 -0.02 0.01 -0.04 2.03 1.78 3k2wA1 PRO 224 HG3 -0.22 0.00 0.06 -0.04 2.03 1.84 3k2wA1 PRO 224 HD2 -0.10 -0.03 0.23 -0.04 3.68 3.74 3k2wA1 PRO 224 HD3 -0.10 0.20 0.19 -0.04 3.65 3.89 3k2wA1 ILE 225 H -0.13 -0.02 -0.17 -0.55 8.25 7.39 3k2wA1 ILE 225 HA -0.08 0.10 0.52 -0.75 4.18 3.96 3k2wA1 ILE 225 HB -0.05 -0.06 -0.01 -0.04 1.89 1.74 3k2wA1 ILE 225 HG12 -0.05 0.04 -0.01 -0.04 1.49 1.43 3k2wA1 ILE 225 HG13 -0.07 -0.04 -0.01 -0.04 1.21 1.05 3k2wA1 ILE 225 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 3k2wA1 ILE 225 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.68 3k2wA1 THR 226 H -0.06 0.14 -0.47 -0.55 8.28 7.33 3k2wA1 THR 226 HA -0.01 -0.00 0.36 -0.75 4.39 3.99 3k2wA1 THR 226 HB -0.01 0.26 0.08 -0.04 4.32 4.61 3k2wA1 THR 226 HG23 0.01 -0.05 -0.16 -0.04 1.22 0.98 3k2wA1 LYS 227 H 0.01 0.54 0.34 -0.55 8.42 8.76 3k2wA1 LYS 227 HA 0.00 0.20 0.76 -0.75 4.32 4.53 3k2wA1 LYS 227 HB2 0.03 -0.05 -0.16 -0.04 1.87 1.65 3k2wA1 LYS 227 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 3k2wA1 LYS 227 HG2 -0.01 0.09 -0.07 -0.04 1.46 1.44 3k2wA1 LYS 227 HG3 0.01 0.10 0.06 -0.04 1.46 1.58 3k2wA1 LYS 227 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 3k2wA1 LYS 227 HD3 -0.02 0.14 -0.17 -0.04 1.68 1.59 3k2wA1 LYS 227 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.96 3k2wA1 LYS 227 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 3k2wA1 MET 228 H 0.01 0.12 0.08 -0.55 8.47 8.14 3k2wA1 MET 228 HA -0.01 0.33 0.52 -0.75 4.52 4.61 3k2wA1 MET 228 HB2 0.00 0.21 -0.15 -0.04 2.15 2.18 3k2wA1 MET 228 HB3 0.04 -0.14 -0.16 -0.04 2.03 1.72 3k2wA1 MET 228 HG2 -0.04 -0.10 -0.37 -0.04 2.63 2.08 3k2wA1 MET 228 HG3 -0.07 0.05 -0.15 -0.04 2.56 2.35 3k2wA1 MET 228 HE3 -0.53 -0.05 -0.28 -0.04 2.10 1.20 3k2wA1 ILE 229 H -0.02 0.64 0.25 -0.55 8.25 8.57 3k2wA1 ILE 229 HA 0.02 0.24 0.99 -0.75 4.18 4.68 3k2wA1 ILE 229 HB -0.02 0.06 0.09 -0.04 1.89 1.97 3k2wA1 ILE 229 HG12 0.01 -0.10 -0.10 -0.04 1.49 1.26 3k2wA1 ILE 229 HG13 0.00 0.01 -0.41 -0.04 1.21 0.77 3k2wA1 ILE 229 HG23 0.01 -0.05 -0.24 -0.04 0.93 0.62 3k2wA1 ILE 229 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 3k2wA1 THR 230 H 0.05 0.72 0.35 -0.55 8.28 8.85 3k2wA1 THR 230 HA 0.03 0.27 1.17 -0.75 4.39 5.12 3k2wA1 THR 230 HB 0.02 0.08 -0.00 -0.04 4.32 4.37 3k2wA1 THR 230 HG23 0.21 -0.01 0.01 -0.04 1.22 1.38 3k2wA1 MET 231 H 0.05 0.86 0.40 -0.55 8.47 9.23 3k2wA1 MET 231 HA 0.03 0.35 1.16 -0.75 4.52 5.31 3k2wA1 MET 231 HB2 0.03 0.00 -0.22 -0.04 2.15 1.92 3k2wA1 MET 231 HB3 0.03 0.04 -0.02 -0.04 2.03 2.04 3k2wA1 MET 231 HG2 0.02 0.08 -0.19 -0.04 2.63 2.50 3k2wA1 MET 231 HG3 0.02 -0.05 -0.19 -0.04 2.56 2.31 3k2wA1 MET 231 HE3 0.01 -0.03 -0.37 -0.04 2.10 1.67 3k2wA1 THR 232 H 0.02 0.49 0.29 -0.55 8.28 8.53 3k2wA1 THR 232 HA 0.01 0.30 0.96 -0.75 4.39 4.91 3k2wA1 THR 232 HB -0.00 -0.22 0.20 -0.04 4.32 4.26 3k2wA1 THR 232 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 3k2wA1 GLY 233 H -0.04 0.63 0.21 -0.55 8.43 8.69 3k2wA1 GLY 233 HA2 -0.15 -0.05 0.32 -0.51 4.01 3.62 3k2wA1 GLY 233 HA3 -0.05 0.01 0.44 -0.51 4.01 3.90 3k2wA1 SER 234 H -0.05 0.08 0.13 -0.55 8.46 8.07 3k2wA1 SER 234 HA -0.11 0.18 0.59 -0.75 4.49 4.40 3k2wA1 SER 234 HB2 -0.02 0.03 0.15 -0.04 3.95 4.06 3k2wA1 SER 234 HB3 -0.04 0.08 0.13 -0.04 3.93 4.06 3k2wA1 THR 235 H 0.02 0.19 0.21 -0.55 8.28 8.15 3k2wA1 THR 235 HA 0.04 0.18 0.43 -0.75 4.39 4.29 3k2wA1 THR 235 HB 0.08 -0.02 0.15 -0.04 4.32 4.48 3k2wA1 THR 235 HG23 0.04 0.06 0.03 -0.04 1.22 1.31 3k2wA1 VAL 236 H 0.02 0.08 -0.02 -0.55 8.24 7.78 3k2wA1 VAL 236 HA 0.01 0.15 0.37 -0.75 4.13 3.91 3k2wA1 VAL 236 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 3k2wA1 VAL 236 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 3k2wA1 VAL 236 HG23 0.02 0.03 0.04 -0.04 0.95 0.99 3k2wA1 ALA 237 H 0.02 0.02 -0.31 -0.55 8.40 7.58 3k2wA1 ALA 237 HA 0.02 0.11 0.48 -0.75 4.34 4.20 3k2wA1 ALA 237 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 3k2wA1 GLY 238 H 0.02 0.34 -0.31 -0.55 8.43 7.93 3k2wA1 GLY 238 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 3k2wA1 GLY 238 HA3 0.04 0.11 0.20 -0.51 4.01 3.86 3k2wA1 LYS 239 H 0.02 0.49 -0.14 -0.55 8.42 8.25 3k2wA1 LYS 239 HA 0.01 0.09 0.33 -0.75 4.32 4.00 3k2wA1 LYS 239 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 3k2wA1 LYS 239 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 3k2wA1 LYS 239 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.38 3k2wA1 LYS 239 HG3 -0.01 0.13 0.00 -0.04 1.46 1.54 3k2wA1 LYS 239 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 3k2wA1 LYS 239 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.59 3k2wA1 LYS 239 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 3k2wA1 LYS 239 HE3 -0.02 -0.08 -0.08 -0.04 2.99 2.78 3k2wA1 GLN 240 H 0.03 0.27 -0.34 -0.55 8.47 7.87 3k2wA1 GLN 240 HA 0.02 0.04 0.42 -0.75 4.36 4.09 3k2wA1 GLN 240 HB2 0.02 0.07 0.12 -0.04 2.15 2.33 3k2wA1 GLN 240 HB3 0.02 0.14 0.08 -0.04 2.02 2.22 3k2wA1 GLN 240 HG2 0.02 0.02 -0.14 -0.04 2.40 2.25 3k2wA1 GLN 240 HG3 0.02 -0.00 0.02 -0.04 2.39 2.38 3k2wA1 GLN 240 HE21 0.02 -0.09 -0.07 -0.04 6.97 6.79 3k2wA1 GLN 240 HE22 0.02 0.05 -0.01 -0.04 7.69 7.70 3k2wA1 ILE 241 H 0.04 0.43 -0.23 -0.55 8.25 7.94 3k2wA1 ILE 241 HA 0.01 0.02 0.42 -0.75 4.18 3.88 3k2wA1 ILE 241 HB 0.03 0.09 0.10 -0.04 1.89 2.07 3k2wA1 ILE 241 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 3k2wA1 ILE 241 HG13 0.02 -0.00 -0.04 -0.04 1.21 1.15 3k2wA1 ILE 241 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 3k2wA1 ILE 241 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 3k2wA1 TYR 242 H 0.12 0.47 -0.21 -0.55 8.29 8.12 3k2wA1 TYR 242 HA -0.11 0.09 0.38 -0.75 4.56 4.17 3k2wA1 TYR 242 HB2 -0.10 0.05 0.05 -0.04 3.06 3.02 3k2wA1 TYR 242 HB3 -0.08 0.06 0.08 -0.04 2.98 2.99 3k2wA1 TYR 242 HD2 -0.24 -0.01 -0.21 -0.04 7.15 6.65 3k2wA1 TYR 242 HE2 -1.18 -0.01 -0.04 -0.04 6.85 5.58 3k2wA1 LYS 243 H 0.11 0.56 -0.11 -0.55 8.42 8.42 3k2wA1 LYS 243 HA 0.08 0.01 0.44 -0.75 4.32 4.09 3k2wA1 LYS 243 HB2 0.03 0.07 0.20 -0.04 1.87 2.13 3k2wA1 LYS 243 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 3k2wA1 LYS 243 HG2 0.01 -0.06 0.00 -0.04 1.46 1.38 3k2wA1 LYS 243 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 3k2wA1 LYS 243 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3k2wA1 LYS 243 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 3k2wA1 LYS 243 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3k2wA1 LYS 243 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3k2wA1 THR 244 H 0.01 0.50 -0.22 -0.55 8.28 8.03 3k2wA1 THR 244 HA -0.00 -0.05 0.31 -0.75 4.39 3.90 3k2wA1 THR 244 HB 0.00 0.12 0.05 -0.04 4.32 4.45 3k2wA1 THR 244 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 3k2wA1 SER 245 H -0.06 0.43 -0.33 -0.55 8.46 7.94 3k2wA1 SER 245 HA -0.02 0.13 0.35 -0.75 4.49 4.19 3k2wA1 SER 245 HB2 -0.11 0.12 0.10 -0.04 3.95 4.02 3k2wA1 SER 245 HB3 -0.12 0.01 0.05 -0.04 3.93 3.82 3k2wA1 ALA 246 H -0.06 0.41 -0.39 -0.55 8.40 7.82 3k2wA1 ALA 246 HA -0.07 0.02 0.33 -0.75 4.34 3.87 3k2wA1 ALA 246 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 3k2wA1 GLU 247 H -0.08 0.29 -0.21 -0.55 8.60 8.05 3k2wA1 GLU 247 HA -0.19 -0.00 0.34 -0.75 4.29 3.68 3k2wA1 GLU 247 HB2 -0.17 -0.07 0.10 -0.04 2.09 1.91 3k2wA1 GLU 247 HB3 -0.20 0.14 0.12 -0.04 1.99 2.01 3k2wA1 GLU 247 HG2 -0.39 -0.02 -0.01 -0.04 2.34 1.88 3k2wA1 GLU 247 HG3 -1.33 0.07 -0.24 -0.04 2.34 0.80 3k2wA1 TYR 248 H -0.00 0.23 -0.09 -0.55 8.29 7.87 3k2wA1 TYR 248 HA -0.01 0.17 0.97 -0.75 4.56 4.93 3k2wA1 TYR 248 HB2 -0.02 0.12 0.04 -0.04 3.06 3.15 3k2wA1 TYR 248 HB3 -0.01 0.03 0.16 -0.04 2.98 3.12 3k2wA1 TYR 248 HD2 -0.01 0.10 -0.05 -0.04 7.15 7.14 3k2wA1 TYR 248 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.84 3k2wA1 MET 249 H -0.02 0.13 -0.53 -0.55 8.47 7.50 3k2wA1 MET 249 HA -0.05 -0.03 0.23 -0.75 4.52 3.92 3k2wA1 MET 249 HB2 0.01 0.06 -0.22 -0.04 2.15 1.96 3k2wA1 MET 249 HB3 -0.01 -0.07 0.16 -0.04 2.03 2.07 3k2wA1 MET 249 HG2 -0.03 -0.06 0.05 -0.04 2.63 2.55 3k2wA1 MET 249 HG3 -0.03 0.19 -0.03 -0.04 2.56 2.65 3k2wA1 MET 249 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 3k2wA1 THR 250 H -0.02 0.42 -0.04 -0.55 8.28 8.09 3k2wA1 THR 250 HA 0.00 0.22 0.33 -0.75 4.39 4.19 3k2wA1 THR 250 HB -0.03 -0.15 0.07 -0.04 4.32 4.17 3k2wA1 THR 250 HG23 -0.01 0.03 -0.40 -0.04 1.22 0.80 3k2wA1 PRO 251 HA -0.07 -0.04 0.44 -0.51 4.44 4.27 3k2wA1 PRO 251 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.21 3k2wA1 PRO 251 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 3k2wA1 PRO 251 HG2 -0.01 0.13 0.28 -0.04 2.03 2.39 3k2wA1 PRO 251 HG3 0.00 0.01 0.17 -0.04 2.03 2.17 3k2wA1 PRO 251 HD2 -0.00 0.23 0.23 -0.04 3.68 4.09 3k2wA1 PRO 251 HD3 -0.00 0.27 0.33 -0.04 3.65 4.21 3k2wA1 VAL 252 H -0.07 0.15 0.20 -0.55 8.24 7.97 3k2wA1 VAL 252 HA -0.04 0.29 1.01 -0.75 4.13 4.63 3k2wA1 VAL 252 HB -0.06 -0.06 -0.10 -0.04 2.12 1.86 3k2wA1 VAL 252 HG13 -0.17 0.06 -0.20 -0.04 0.97 0.62 3k2wA1 VAL 252 HG23 -0.43 -0.03 -0.05 -0.04 0.95 0.40 3k2wA1 MET 253 H 0.01 0.71 0.38 -0.55 8.47 9.03 3k2wA1 MET 253 HA 0.15 0.23 0.82 -0.75 4.52 4.97 3k2wA1 MET 253 HB2 -0.00 0.11 0.05 -0.04 2.15 2.27 3k2wA1 MET 253 HB3 -0.01 -0.04 0.20 -0.04 2.03 2.13 3k2wA1 MET 253 HG2 0.07 -0.13 -0.28 -0.04 2.63 2.25 3k2wA1 MET 253 HG3 0.09 0.11 -0.11 -0.04 2.56 2.61 3k2wA1 MET 253 HE3 -0.09 0.04 0.00 -0.04 2.10 2.01 3k2wA1 LEU 254 H 0.18 0.60 0.29 -0.55 8.37 8.89 3k2wA1 LEU 254 HA 0.07 0.31 1.10 -0.75 4.35 5.08 3k2wA1 LEU 254 HB2 0.17 -0.10 0.04 -0.04 1.64 1.72 3k2wA1 LEU 254 HB3 0.09 -0.06 -0.08 -0.04 1.64 1.56 3k2wA1 LEU 254 HG 0.12 0.01 -0.35 -0.04 1.64 1.38 3k2wA1 LEU 254 HD13 0.17 -0.02 -0.15 -0.04 0.93 0.89 3k2wA1 LEU 254 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 3k2wA1 GLU 255 H 0.05 0.66 0.40 -0.55 8.60 9.16 3k2wA1 GLU 255 HA 0.02 0.16 1.13 -0.75 4.29 4.85 3k2wA1 GLU 255 HB2 0.06 -0.02 0.22 -0.04 2.09 2.30 3k2wA1 GLU 255 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 3k2wA1 GLU 255 HG2 0.07 0.03 -0.20 -0.04 2.34 2.20 3k2wA1 GLU 255 HG3 0.13 -0.05 -0.02 -0.04 2.34 2.36 3k2wA1 LEU 256 H 0.01 0.62 0.28 -0.55 8.37 8.73 3k2wA1 LEU 256 HA -0.03 0.29 0.68 -0.75 4.35 4.54 3k2wA1 LEU 256 HB2 0.07 0.20 -0.11 -0.04 1.64 1.77 3k2wA1 LEU 256 HB3 0.04 -0.25 -0.03 -0.04 1.64 1.35 3k2wA1 LEU 256 HG 0.06 0.00 -0.46 -0.04 1.64 1.20 3k2wA1 LEU 256 HD13 0.07 0.01 -0.16 -0.04 0.93 0.81 3k2wA1 LEU 256 HD23 0.03 0.04 -0.46 -0.04 0.89 0.45 3k2wA1 GLY 257 H 0.04 0.02 0.17 -0.55 8.43 8.11 3k2wA1 GLY 257 HA2 -0.21 0.06 0.40 -0.51 4.01 3.75 3k2wA1 GLY 257 HA3 -0.21 -0.05 0.40 -0.51 4.01 3.65 3k2wA1 GLY 258 H -0.40 0.24 0.31 -0.55 8.43 8.04 3k2wA1 GLY 258 HA2 -0.30 -0.04 0.59 -0.51 4.01 3.75 3k2wA1 GLY 258 HA3 -0.14 0.19 0.52 -0.51 4.01 4.07 3k2wA1 LYS 259 H -0.02 0.07 0.05 -0.55 8.42 7.97 3k2wA1 LYS 259 HA -0.05 0.16 0.67 -0.75 4.32 4.35 3k2wA1 LYS 259 HB2 0.16 -0.13 -0.13 -0.04 1.87 1.73 3k2wA1 LYS 259 HB3 0.15 0.00 0.17 -0.04 1.79 2.07 3k2wA1 LYS 259 HG2 0.10 0.13 -0.02 -0.04 1.46 1.62 3k2wA1 LYS 259 HG3 0.03 0.07 -0.01 -0.04 1.46 1.51 3k2wA1 LYS 259 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 3k2wA1 LYS 259 HD3 0.06 -0.15 -0.45 -0.04 1.68 1.10 3k2wA1 LYS 259 HE2 0.03 -0.11 -0.86 -0.04 2.99 2.00 3k2wA1 LYS 259 HE3 -0.01 0.03 -0.20 -0.04 2.99 2.77 3k2wA1 ALA 260 H 0.02 0.22 -0.04 -0.55 8.40 8.06 3k2wA1 ALA 260 HA 0.07 0.18 0.33 -0.75 4.34 4.17 3k2wA1 ALA 260 HB3 0.17 0.06 -0.08 -0.04 1.41 1.52 3k2wA1 PRO 261 HA 0.09 0.32 0.96 -0.51 4.44 5.30 3k2wA1 PRO 261 HB2 0.26 -0.13 -0.05 -0.04 2.28 2.32 3k2wA1 PRO 261 HB3 0.36 0.10 0.07 -0.04 2.02 2.51 3k2wA1 PRO 261 HG2 0.09 -0.11 0.13 -0.04 2.03 2.09 3k2wA1 PRO 261 HG3 0.13 0.25 0.16 -0.04 2.03 2.54 3k2wA1 PRO 261 HD2 0.07 0.03 0.41 -0.04 3.68 4.15 3k2wA1 PRO 261 HD3 0.07 0.20 0.27 -0.04 3.65 4.16 3k2wA1 MET 262 H 0.06 0.60 0.41 -0.55 8.47 8.99 3k2wA1 MET 262 HA 0.20 0.22 0.94 -0.75 4.52 5.12 3k2wA1 MET 262 HB2 -0.05 0.05 0.02 -0.04 2.15 2.12 3k2wA1 MET 262 HB3 -0.03 0.00 0.15 -0.04 2.03 2.11 3k2wA1 MET 262 HG2 0.02 -0.09 -0.38 -0.04 2.63 2.15 3k2wA1 MET 262 HG3 0.12 0.02 -0.15 -0.04 2.56 2.51 3k2wA1 MET 262 HE3 -0.22 0.04 -0.25 -0.04 2.10 1.63 3k2wA1 VAL 263 H 0.13 0.92 0.35 -0.55 8.24 9.08 3k2wA1 VAL 263 HA 0.15 0.19 0.98 -0.75 4.13 4.70 3k2wA1 VAL 263 HB 0.06 -0.06 0.23 -0.04 2.12 2.31 3k2wA1 VAL 263 HG13 0.04 -0.04 -0.17 -0.04 0.97 0.76 3k2wA1 VAL 263 HG23 0.10 0.03 -0.11 -0.04 0.95 0.93 3k2wA1 VAL 264 H -0.02 0.87 0.37 -0.55 8.24 8.90 3k2wA1 VAL 264 HA -0.01 0.07 0.95 -0.75 4.13 4.39 3k2wA1 VAL 264 HB -0.42 0.04 0.21 -0.04 2.12 1.90 3k2wA1 VAL 264 HG13 -0.41 -0.01 -0.13 -0.04 0.97 0.38 3k2wA1 VAL 264 HG23 -0.33 0.02 -0.13 -0.04 0.95 0.47 3k2wA1 MET 265 H -0.01 0.36 0.20 -0.55 8.47 8.47 3k2wA1 MET 265 HA 0.03 0.14 0.78 -0.75 4.52 4.72 3k2wA1 MET 265 HB2 -0.00 0.17 -0.10 -0.04 2.15 2.18 3k2wA1 MET 265 HB3 -0.07 -0.13 0.05 -0.04 2.03 1.85 3k2wA1 MET 265 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.53 3k2wA1 MET 265 HG3 0.03 0.13 -0.19 -0.04 2.56 2.50 3k2wA1 MET 265 HE3 -0.31 -0.05 0.02 -0.04 2.10 1.72 3k2wA1 ASP 266 H -0.35 0.12 0.11 -0.55 8.40 7.74 3k2wA1 ASP 266 HA -0.22 0.06 0.35 -0.75 4.63 4.06 3k2wA1 ASP 266 HB2 -0.51 -0.06 0.17 -0.04 2.71 2.27 3k2wA1 ASP 266 HB3 -0.18 0.00 0.07 -0.04 2.70 2.55 3k2wA1 ASP 267 H -0.07 -0.04 -0.18 -0.55 8.40 7.55 3k2wA1 ASP 267 HA -0.02 0.32 0.75 -0.75 4.63 4.93 3k2wA1 ASP 267 HB2 -0.00 0.09 0.18 -0.04 2.71 2.94 3k2wA1 ASP 267 HB3 -0.02 0.09 -0.00 -0.04 2.70 2.72 3k2wA1 ALA 268 H -0.02 0.49 -0.27 -0.55 8.40 8.05 3k2wA1 ALA 268 HA 0.04 -0.04 0.24 -0.75 4.34 3.83 3k2wA1 ALA 268 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 3k2wA1 ASP 269 H 0.06 0.14 0.08 -0.55 8.40 8.13 3k2wA1 ASP 269 HA 0.02 0.15 0.69 -0.75 4.63 4.74 3k2wA1 ASP 269 HB2 0.05 0.14 0.14 -0.04 2.71 3.00 3k2wA1 ASP 269 HB3 0.04 -0.03 0.16 -0.04 2.70 2.84 3k2wA1 LEU 270 H 0.02 0.26 0.03 -0.55 8.37 8.14 3k2wA1 LEU 270 HA 0.01 0.12 0.48 -0.75 4.35 4.20 3k2wA1 LEU 270 HB2 0.07 0.04 0.06 -0.04 1.64 1.76 3k2wA1 LEU 270 HB3 0.16 0.08 -0.06 -0.04 1.64 1.78 3k2wA1 LEU 270 HG 0.11 -0.02 -0.04 -0.04 1.64 1.65 3k2wA1 LEU 270 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.72 3k2wA1 LEU 270 HD23 0.12 0.03 -0.10 -0.04 0.89 0.90 3k2wA1 ASP 271 H 0.04 0.09 -0.03 -0.55 8.40 7.94 3k2wA1 ASP 271 HA 0.07 0.21 0.59 -0.75 4.63 4.75 3k2wA1 ASP 271 HB2 0.04 -0.06 0.08 -0.04 2.71 2.73 3k2wA1 ASP 271 HB3 0.04 0.08 -0.08 -0.04 2.70 2.71 3k2wA1 LYS 272 H 0.01 0.02 -0.24 -0.55 8.42 7.66 3k2wA1 LYS 272 HA 0.06 0.17 0.50 -0.75 4.32 4.30 3k2wA1 LYS 272 HB2 0.04 -0.06 0.05 -0.04 1.87 1.86 3k2wA1 LYS 272 HB3 0.05 0.05 -0.08 -0.04 1.79 1.78 3k2wA1 LYS 272 HG2 0.10 0.07 -0.01 -0.04 1.46 1.58 3k2wA1 LYS 272 HG3 0.10 0.01 0.00 -0.04 1.46 1.53 3k2wA1 LYS 272 HD2 0.06 0.00 -0.05 -0.04 1.69 1.66 3k2wA1 LYS 272 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.63 3k2wA1 LYS 272 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 3k2wA1 LYS 272 HE3 0.05 0.03 -0.03 -0.04 2.99 3.00 3k2wA1 ALA 273 H -0.22 0.26 -0.26 -0.55 8.40 7.64 3k2wA1 ALA 273 HA -0.50 0.05 0.38 -0.75 4.34 3.53 3k2wA1 ALA 273 HB3 -0.46 0.03 0.04 -0.04 1.41 0.97 3k2wA1 ALA 274 H 0.10 0.24 -0.52 -0.55 8.40 7.67 3k2wA1 ALA 274 HA 0.26 0.06 0.35 -0.75 4.34 4.25 3k2wA1 ALA 274 HB3 0.16 0.06 0.03 -0.04 1.41 1.63 3k2wA1 GLU 275 H 0.12 0.29 -0.31 -0.55 8.60 8.15 3k2wA1 GLU 275 HA 0.19 0.15 0.71 -0.75 4.29 4.59 3k2wA1 GLU 275 HB2 0.15 0.10 0.08 -0.04 2.09 2.37 3k2wA1 GLU 275 HB3 0.19 0.02 -0.02 -0.04 1.99 2.14 3k2wA1 GLU 275 HG2 0.56 -0.08 0.07 -0.04 2.34 2.85 3k2wA1 GLU 275 HG3 0.25 0.05 0.02 -0.04 2.34 2.62 3k2wA1 ASP 276 H 0.11 0.43 -0.19 -0.55 8.40 8.21 3k2wA1 ASP 276 HA 0.13 0.03 0.48 -0.75 4.63 4.51 3k2wA1 ASP 276 HB2 0.14 0.06 0.01 -0.04 2.71 2.88 3k2wA1 ASP 276 HB3 0.09 -0.02 -0.19 -0.04 2.70 2.54 3k2wA1 ALA 277 H 0.05 0.59 -0.24 -0.55 8.40 8.25 3k2wA1 ALA 277 HA -0.06 0.05 0.43 -0.75 4.34 4.00 3k2wA1 ALA 277 HB3 -0.21 0.02 -0.02 -0.04 1.41 1.16 3k2wA1 LEU 278 H 0.20 0.18 -0.50 -0.55 8.37 7.70 3k2wA1 LEU 278 HA 0.37 0.08 0.32 -0.75 4.35 4.37 3k2wA1 LEU 278 HB2 0.13 0.14 0.12 -0.04 1.64 1.99 3k2wA1 LEU 278 HB3 0.03 -0.00 0.25 -0.04 1.64 1.88 3k2wA1 LEU 278 HG -1.00 -0.03 -0.24 -0.04 1.64 0.34 3k2wA1 LEU 278 HD13 -0.39 0.01 -0.16 -0.04 0.93 0.35 3k2wA1 LEU 278 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.52 3k2wA1 TRP 279 H 0.22 0.48 0.02 -0.55 7.97 8.14 3k2wA1 TRP 279 HA 0.12 0.01 0.33 -0.75 4.62 4.33 3k2wA1 TRP 279 HB2 0.04 0.05 0.03 -0.04 3.23 3.31 3k2wA1 TRP 279 HB3 0.04 -0.04 0.03 -0.04 3.23 3.22 3k2wA1 TRP 279 HD1 0.06 0.13 0.07 -0.04 7.22 7.43 3k2wA1 TRP 279 HE1 0.03 -0.00 -0.01 -0.04 10.20 10.18 3k2wA1 TRP 279 HE3 0.07 -0.10 -0.02 -0.04 7.59 7.50 3k2wA1 TRP 279 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 3k2wA1 TRP 279 HZ3 0.06 0.16 0.09 -0.04 7.13 7.40 3k2wA1 TRP 279 HH2 0.03 0.01 0.04 -0.04 7.19 7.23 3k2wA1 GLY 280 H 0.13 0.27 -0.60 -0.55 8.43 7.68 3k2wA1 GLY 280 HA2 -0.06 -0.10 0.42 -0.51 4.01 3.76 3k2wA1 GLY 280 HA3 -0.12 0.16 0.29 -0.51 4.01 3.83 3k2wA1 ARG 281 H -0.02 0.43 -0.34 -0.55 8.46 7.97 3k2wA1 ARG 281 HA -0.19 0.23 0.95 -0.75 4.34 4.58 3k2wA1 ARG 281 HB2 -0.29 0.10 0.04 -0.04 1.90 1.72 3k2wA1 ARG 281 HB3 -0.49 0.06 0.13 -0.04 1.80 1.46 3k2wA1 ARG 281 HG2 -0.90 -0.02 -0.21 -0.04 1.67 0.49 3k2wA1 ARG 281 HG3 -1.95 -0.11 -0.31 -0.04 1.67 -0.74 3k2wA1 ARG 281 HD2 -0.39 -0.15 -0.23 -0.04 3.22 2.41 3k2wA1 ARG 281 HD3 -0.30 -0.01 0.08 -0.04 3.22 2.95 3k2wA1 PHE 282 H 0.08 0.57 0.16 -0.55 8.34 8.60 3k2wA1 PHE 282 HA -0.02 0.04 -0.26 -0.75 4.62 3.63 3k2wA1 PHE 282 HB2 -0.26 0.05 -0.00 -0.04 3.15 2.90 3k2wA1 PHE 282 HB3 -0.13 -0.04 0.08 -0.04 3.06 2.93 3k2wA1 PHE 282 HD2 -0.06 0.12 0.04 -0.04 7.28 7.33 3k2wA1 PHE 282 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.31 3k2wA1 PHE 282 HZ 0.00 0.07 -0.24 -0.04 7.32 7.11 3k2wA1 ALA 283 H 0.17 0.36 -0.46 -0.55 8.40 7.93 3k2wA1 ALA 283 HA 0.39 0.05 0.70 -0.75 4.34 4.72 3k2wA1 ALA 283 HB3 0.32 -0.01 0.03 -0.04 1.41 1.70 3k2wA1 ASN 284 H 0.18 0.08 0.17 -0.55 8.53 8.42 3k2wA1 ASN 284 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 3k2wA1 ASN 284 HB2 0.14 -0.09 -0.11 -0.04 2.88 2.78 3k2wA1 ASN 284 HB3 -0.02 0.07 0.13 -0.04 2.79 2.93 3k2wA1 ASN 284 HD21 -0.54 0.16 0.11 -0.04 7.03 6.72 3k2wA1 ASN 284 HD22 -0.39 0.17 0.08 -0.04 7.74 7.56 3k2wA1 CYS 285 H 0.09 0.20 -0.15 -0.55 8.50 8.09 3k2wA1 CYS 285 HA 0.07 0.06 0.21 -0.75 4.58 4.17 3k2wA1 CYS 285 HB2 0.00 -0.01 -0.16 -0.04 2.97 2.76 3k2wA1 CYS 285 HB3 -0.04 0.05 -0.08 -0.04 2.97 2.86 3k2wA1 GLY 286 H -0.03 0.23 -0.73 -0.55 8.43 7.36 3k2wA1 GLY 286 HA2 -0.15 0.37 0.21 -0.51 4.01 3.94 3k2wA1 GLY 286 HA3 -0.17 -0.10 -0.10 -0.51 4.01 3.13 3k2wA1 GLN 287 H -0.20 0.94 -0.55 -0.55 8.47 8.11 3k2wA1 GLN 287 HA -1.61 0.13 0.54 -0.75 4.36 2.66 3k2wA1 GLN 287 HB2 -0.19 0.18 0.18 -0.04 2.15 2.28 3k2wA1 GLN 287 HB3 -0.35 -0.26 0.22 -0.04 2.02 1.58 3k2wA1 GLN 287 HG2 -0.20 -0.04 0.13 -0.04 2.40 2.25 3k2wA1 GLN 287 HG3 -0.21 0.34 0.07 -0.04 2.39 2.54 3k2wA1 GLN 287 HE21 0.04 0.10 0.01 -0.04 6.97 7.08 3k2wA1 GLN 287 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.69 3k2wA1 VAL 288 H -0.21 0.57 -0.24 -0.55 8.24 7.81 3k2wA1 VAL 288 HA 0.24 0.07 0.52 -0.75 4.13 4.19 3k2wA1 VAL 288 HB 0.10 -0.08 -0.11 -0.04 2.12 2.00 3k2wA1 VAL 288 HG13 0.19 -0.04 -0.01 -0.04 0.97 1.07 3k2wA1 VAL 288 HG23 0.20 0.08 -0.33 -0.04 0.95 0.86 3k2wA1 CYS 289 H 0.22 0.15 0.08 -0.55 8.50 8.40 3k2wA1 CYS 289 HA 0.17 0.11 0.31 -0.75 4.58 4.41 3k2wA1 CYS 289 HB2 0.13 -0.05 0.05 -0.04 2.97 3.05 3k2wA1 CYS 289 HB3 0.03 0.10 0.05 -0.04 2.97 3.11 3k2wA1 THR 290 H 0.13 -0.04 -0.50 -0.55 8.28 7.31 3k2wA1 THR 290 HA 0.13 0.12 0.55 -0.75 4.39 4.44 3k2wA1 THR 290 HB 0.14 -0.00 -0.03 -0.04 4.32 4.39 3k2wA1 THR 290 HG23 0.23 -0.02 -0.13 -0.04 1.22 1.27 3k2wA1 CYS 291 H 0.07 0.34 -0.29 -0.55 8.50 8.07 3k2wA1 CYS 291 HA -0.03 0.05 0.36 -0.75 4.58 4.21 3k2wA1 CYS 291 HB2 -0.01 0.00 0.09 -0.04 2.97 3.02 3k2wA1 CYS 291 HB3 -0.08 0.20 0.02 -0.04 2.97 3.07 3k2wA1 VAL 292 H -0.14 0.56 0.21 -0.55 8.24 8.32 3k2wA1 VAL 292 HA -0.03 0.13 0.56 -0.75 4.13 4.04 3k2wA1 VAL 292 HB -0.14 -0.00 -0.24 -0.04 2.12 1.70 3k2wA1 VAL 292 HG13 -0.08 -0.03 -0.15 -0.04 0.97 0.67 3k2wA1 VAL 292 HG23 -0.36 -0.01 -0.06 -0.04 0.95 0.48 3k2wA1 GLU 293 H -0.02 0.58 0.30 -0.55 8.60 8.91 3k2wA1 GLU 293 HA -0.07 0.17 0.83 -0.75 4.29 4.47 3k2wA1 GLU 293 HB2 -0.01 -0.01 -0.12 -0.04 2.09 1.90 3k2wA1 GLU 293 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3k2wA1 GLU 293 HG2 -0.03 0.09 -0.32 -0.04 2.34 2.05 3k2wA1 GLU 293 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.17 3k2wA1 ARG 294 H -0.05 0.15 0.21 -0.55 8.46 8.22 3k2wA1 ARG 294 HA -0.12 0.16 0.57 -0.75 4.34 4.19 3k2wA1 ARG 294 HB2 -0.33 -0.07 -0.04 -0.04 1.90 1.43 3k2wA1 ARG 294 HB3 -0.12 0.16 0.12 -0.04 1.80 1.92 3k2wA1 ARG 294 HG2 -0.02 -0.03 -0.41 -0.04 1.67 1.17 3k2wA1 ARG 294 HG3 -0.00 -0.18 -0.08 -0.04 1.67 1.36 3k2wA1 ARG 294 HD2 0.03 -0.13 -0.04 -0.04 3.22 3.04 3k2wA1 ARG 294 HD3 -0.06 0.31 0.08 -0.04 3.22 3.51 3k2wA1 LEU 295 H -0.21 0.50 0.21 -0.55 8.37 8.32 3k2wA1 LEU 295 HA -0.11 0.16 1.04 -0.75 4.35 4.69 3k2wA1 LEU 295 HB2 -0.06 0.15 0.05 -0.04 1.64 1.74 3k2wA1 LEU 295 HB3 -0.04 -0.14 0.07 -0.04 1.64 1.49 3k2wA1 LEU 295 HG -0.05 -0.06 -0.10 -0.04 1.64 1.39 3k2wA1 LEU 295 HD13 -0.14 0.03 -0.05 -0.04 0.93 0.73 3k2wA1 LEU 295 HD23 -0.13 0.00 -0.08 -0.04 0.89 0.64 3k2wA1 TYR 296 H 0.05 0.74 0.44 -0.55 8.29 8.97 3k2wA1 TYR 296 HA 0.05 0.36 0.97 -0.75 4.56 5.19 3k2wA1 TYR 296 HB2 0.04 -0.09 0.14 -0.04 3.06 3.12 3k2wA1 TYR 296 HB3 0.07 -0.10 0.01 -0.04 2.98 2.92 3k2wA1 TYR 296 HD2 0.12 -0.02 -0.14 -0.04 7.15 7.07 3k2wA1 TYR 296 HE2 0.02 0.03 -0.12 -0.04 6.85 6.74 3k2wA1 VAL 297 H 0.14 0.60 0.26 -0.55 8.24 8.69 3k2wA1 VAL 297 HA 0.00 0.37 1.04 -0.75 4.13 4.79 3k2wA1 VAL 297 HB 0.32 -0.04 -0.01 -0.04 2.12 2.34 3k2wA1 VAL 297 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 3k2wA1 VAL 297 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 3k2wA1 HIS 298 H 0.13 0.41 0.24 -0.55 8.41 8.66 3k2wA1 HIS 298 HA 0.03 0.24 0.70 -0.75 4.63 4.84 3k2wA1 HIS 298 HB2 0.00 -0.04 0.16 -0.04 3.26 3.34 3k2wA1 HIS 298 HB3 0.02 -0.05 -0.01 -0.04 3.20 3.12 3k2wA1 HIS 298 HD2 -0.02 -0.02 -0.22 -0.04 6.97 6.67 3k2wA1 HIS 298 HE1 0.01 0.10 0.05 -0.04 7.75 7.86 3k2wA1 ALA 299 H -0.35 0.58 0.36 -0.55 8.40 8.44 3k2wA1 ALA 299 HA 0.02 0.07 0.42 -0.75 4.34 4.10 3k2wA1 ALA 299 HB3 -0.12 0.03 0.10 -0.04 1.41 1.38 3k2wA1 SER 300 H 0.08 0.04 -0.21 -0.55 8.46 7.83 3k2wA1 SER 300 HA 0.10 0.14 0.49 -0.75 4.49 4.47 3k2wA1 SER 300 HB2 0.33 -0.05 0.02 -0.04 3.95 4.21 3k2wA1 SER 300 HB3 0.13 0.08 0.08 -0.04 3.93 4.17 3k2wA1 VAL 301 H 0.19 0.33 -0.28 -0.55 8.24 7.92 3k2wA1 VAL 301 HA 0.11 0.23 0.93 -0.75 4.13 4.64 3k2wA1 VAL 301 HB 0.09 -0.06 0.10 -0.04 2.12 2.21 3k2wA1 VAL 301 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 3k2wA1 VAL 301 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.83 3k2wA1 TYR 302 H 0.24 0.27 -0.17 -0.55 8.29 8.07 3k2wA1 TYR 302 HA 0.16 0.03 0.25 -0.75 4.56 4.25 3k2wA1 TYR 302 HB2 0.07 0.04 -0.08 -0.04 3.06 3.05 3k2wA1 TYR 302 HB3 0.06 0.08 0.10 -0.04 2.98 3.18 3k2wA1 TYR 302 HD2 0.10 -0.00 -0.08 -0.04 7.15 7.12 3k2wA1 TYR 302 HE2 0.09 0.04 -0.07 -0.04 6.85 6.87 3k2wA1 ASP 303 H 0.11 0.15 -0.22 -0.55 8.40 7.90 3k2wA1 ASP 303 HA -0.20 0.12 0.34 -0.75 4.63 4.14 3k2wA1 ASP 303 HB2 0.04 -0.02 0.08 -0.04 2.71 2.78 3k2wA1 ASP 303 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 3k2wA1 GLU 304 H 0.04 0.13 -0.10 -0.55 8.60 8.13 3k2wA1 GLU 304 HA -0.01 0.14 0.52 -0.75 4.29 4.18 3k2wA1 GLU 304 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 3k2wA1 GLU 304 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 3k2wA1 GLU 304 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 3k2wA1 GLU 304 HG3 0.08 0.05 -0.09 -0.04 2.34 2.33 3k2wA1 PHE 305 H 0.15 0.42 -0.25 -0.55 8.34 8.11 3k2wA1 PHE 305 HA -0.00 0.05 0.65 -0.75 4.62 4.56 3k2wA1 PHE 305 HB2 0.00 -0.04 0.04 -0.04 3.15 3.12 3k2wA1 PHE 305 HB3 -0.01 0.11 0.06 -0.04 3.06 3.18 3k2wA1 PHE 305 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.20 3k2wA1 PHE 305 HE2 -0.16 0.00 -0.19 -0.04 7.38 6.99 3k2wA1 PHE 305 HZ -0.71 0.07 -0.14 -0.04 7.32 6.49 3k2wA1 MET 306 H -0.09 0.50 -0.08 -0.55 8.47 8.25 3k2wA1 MET 306 HA -0.28 -0.01 0.45 -0.75 4.52 3.92 3k2wA1 MET 306 HB2 -0.32 0.17 0.21 -0.04 2.15 2.16 3k2wA1 MET 306 HB3 -0.19 0.00 -0.02 -0.04 2.03 1.78 3k2wA1 MET 306 HG2 -0.40 0.07 0.07 -0.04 2.63 2.32 3k2wA1 MET 306 HG3 -0.51 -0.03 0.01 -0.04 2.56 1.99 3k2wA1 MET 306 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 3k2wA1 ALA 307 H -0.11 0.38 -0.21 -0.55 8.40 7.92 3k2wA1 ALA 307 HA -0.09 0.05 0.45 -0.75 4.34 4.00 3k2wA1 ALA 307 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 3k2wA1 LYS 308 H -0.11 0.26 -0.41 -0.55 8.42 7.60 3k2wA1 LYS 308 HA -0.06 0.09 0.68 -0.75 4.32 4.28 3k2wA1 LYS 308 HB2 -0.05 0.09 0.21 -0.04 1.87 2.07 3k2wA1 LYS 308 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.63 3k2wA1 LYS 308 HG2 0.00 -0.04 0.00 -0.04 1.46 1.38 3k2wA1 LYS 308 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.39 3k2wA1 LYS 308 HD2 0.06 0.07 -0.03 -0.04 1.69 1.76 3k2wA1 LYS 308 HD3 0.05 -0.15 -0.17 -0.04 1.68 1.38 3k2wA1 LYS 308 HE2 0.04 -0.10 -0.06 -0.04 2.99 2.83 3k2wA1 LYS 308 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 3k2wA1 PHE 309 H -0.30 0.62 0.08 -0.55 8.34 8.19 3k2wA1 PHE 309 HA -0.24 0.02 0.24 -0.75 4.62 3.88 3k2wA1 PHE 309 HB2 -0.99 -0.07 0.03 -0.04 3.15 2.08 3k2wA1 PHE 309 HB3 -0.93 0.00 0.05 -0.04 3.06 2.14 3k2wA1 PHE 309 HD2 -0.15 0.02 -0.05 -0.04 7.28 7.05 3k2wA1 PHE 309 HE2 0.04 0.01 -0.20 -0.04 7.38 7.19 3k2wA1 PHE 309 HZ 0.16 0.09 -0.19 -0.04 7.32 7.34 3k2wA1 LEU 310 H -0.23 0.51 0.02 -0.55 8.37 8.12 3k2wA1 LEU 310 HA -0.49 -0.00 0.38 -0.75 4.35 3.48 3k2wA1 LEU 310 HB2 -0.15 -0.04 0.12 -0.04 1.64 1.53 3k2wA1 LEU 310 HB3 -0.16 0.12 0.07 -0.04 1.64 1.63 3k2wA1 LEU 310 HG -0.15 -0.01 -0.14 -0.04 1.64 1.30 3k2wA1 LEU 310 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3k2wA1 LEU 310 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 3k2wA1 PRO 311 HA -0.15 0.05 0.48 -0.51 4.44 4.30 3k2wA1 PRO 311 HB2 -0.11 0.05 -0.06 -0.04 2.28 2.12 3k2wA1 PRO 311 HB3 -0.10 -0.01 0.06 -0.04 2.02 1.93 3k2wA1 PRO 311 HG2 -0.09 0.17 0.07 -0.04 2.03 2.14 3k2wA1 PRO 311 HG3 -0.10 -0.03 0.04 -0.04 2.03 1.90 3k2wA1 PRO 311 HD2 -0.16 0.23 -0.54 -0.04 3.68 3.17 3k2wA1 PRO 311 HD3 -0.15 0.11 -0.02 -0.04 3.65 3.55 3k2wA1 LEU 312 H -0.23 0.32 -0.42 -0.55 8.37 7.49 3k2wA1 LEU 312 HA -0.15 0.03 0.41 -0.75 4.35 3.88 3k2wA1 LEU 312 HB2 -0.20 0.20 0.12 -0.04 1.64 1.72 3k2wA1 LEU 312 HB3 -0.20 -0.03 -0.10 -0.04 1.64 1.27 3k2wA1 LEU 312 HG -0.01 -0.07 -0.06 -0.04 1.64 1.46 3k2wA1 LEU 312 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 3k2wA1 LEU 312 HD23 -0.05 0.06 -0.02 -0.04 0.89 0.84 3k2wA1 VAL 313 H -0.50 0.38 -0.13 -0.55 8.24 7.44 3k2wA1 VAL 313 HA -0.54 0.02 0.48 -0.75 4.13 3.34 3k2wA1 VAL 313 HB -0.47 0.13 0.11 -0.04 2.12 1.85 3k2wA1 VAL 313 HG13 -0.52 -0.01 -0.21 -0.04 0.97 0.19 3k2wA1 VAL 313 HG23 -0.88 0.04 -0.05 -0.04 0.95 0.02 3k2wA1 LYS 314 H -0.27 0.40 -0.10 -0.55 8.42 7.89 3k2wA1 LYS 314 HA -0.19 0.04 0.42 -0.75 4.32 3.83 3k2wA1 LYS 314 HB2 -0.16 0.06 0.15 -0.04 1.87 1.88 3k2wA1 LYS 314 HB3 -0.12 -0.02 -0.01 -0.04 1.79 1.59 3k2wA1 LYS 314 HG2 -0.11 -0.04 0.03 -0.04 1.46 1.31 3k2wA1 LYS 314 HG3 -0.13 -0.02 0.07 -0.04 1.46 1.33 3k2wA1 LYS 314 HD2 -0.17 -0.05 -0.02 -0.04 1.69 1.41 3k2wA1 LYS 314 HD3 -0.17 0.18 -0.04 -0.04 1.68 1.60 3k2wA1 LYS 314 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.88 3k2wA1 LYS 314 HE3 -0.10 0.01 -0.06 -0.04 2.99 2.81 3k2wA1 GLY 315 H -0.19 0.27 -0.48 -0.55 8.43 7.48 3k2wA1 GLY 315 HA2 -0.10 0.01 0.40 -0.51 4.01 3.81 3k2wA1 GLY 315 HA3 -0.11 -0.02 0.27 -0.51 4.01 3.64 3k2wA1 LEU 316 H -0.22 0.40 -0.51 -0.55 8.37 7.49 3k2wA1 LEU 316 HA -0.14 -0.06 0.46 -0.75 4.35 3.86 3k2wA1 LEU 316 HB2 -0.30 0.25 0.18 -0.04 1.64 1.73 3k2wA1 LEU 316 HB3 -0.20 -0.10 -0.12 -0.04 1.64 1.19 3k2wA1 LEU 316 HG -0.42 0.10 0.04 -0.04 1.64 1.33 3k2wA1 LEU 316 HD13 -0.66 -0.00 0.03 -0.04 0.93 0.26 3k2wA1 LEU 316 HD23 -0.52 -0.03 -0.10 -0.04 0.89 0.20 3k2wA1 LYS 317 H -0.03 0.14 0.23 -0.55 8.42 8.20 3k2wA1 LYS 317 HA -0.04 0.16 0.66 -0.75 4.32 4.34 3k2wA1 LYS 317 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 3k2wA1 LYS 317 HB3 0.02 -0.09 0.35 -0.04 1.79 2.04 3k2wA1 LYS 317 HG2 0.01 0.07 -0.07 -0.04 1.46 1.43 3k2wA1 LYS 317 HG3 0.01 -0.14 -0.15 -0.04 1.46 1.14 3k2wA1 LYS 317 HD2 -0.04 0.15 -0.04 -0.04 1.69 1.73 3k2wA1 LYS 317 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3k2wA1 LYS 317 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 3k2wA1 LYS 317 HE3 -0.02 -0.06 -0.08 -0.04 2.99 2.78 3k2wA1 VAL 318 H -0.03 0.39 0.20 -0.55 8.24 8.25 3k2wA1 VAL 318 HA 0.10 0.17 0.85 -0.75 4.13 4.49 3k2wA1 VAL 318 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 3k2wA1 VAL 318 HG13 -0.03 0.03 0.16 -0.04 0.97 1.09 3k2wA1 VAL 318 HG23 0.21 0.04 -0.10 -0.04 0.95 1.06 3k2wA1 GLY 319 H 0.24 0.73 0.34 -0.55 8.43 9.20 3k2wA1 GLY 319 HA2 -0.32 0.04 0.37 -0.51 4.01 3.59 3k2wA1 GLY 319 HA3 -0.06 0.01 0.29 -0.51 4.01 3.74 3k2wA1 ASP 320 H -0.04 0.10 0.12 -0.55 8.40 8.03 3k2wA1 ASP 320 HA 0.44 0.15 0.32 -0.75 4.63 4.79 3k2wA1 ASP 320 HB2 0.06 0.10 0.13 -0.04 2.71 2.96 3k2wA1 ASP 320 HB3 0.04 -0.01 0.19 -0.04 2.70 2.88 3k2wA1 PRO 321 HA 0.11 0.16 0.49 -0.51 4.44 4.69 3k2wA1 PRO 321 HB2 0.07 0.03 -0.18 -0.04 2.28 2.16 3k2wA1 PRO 321 HB3 0.07 -0.07 -0.44 -0.04 2.02 1.55 3k2wA1 PRO 321 HG2 0.03 0.09 -0.01 -0.04 2.03 2.10 3k2wA1 PRO 321 HG3 0.11 0.08 0.03 -0.04 2.03 2.22 3k2wA1 PRO 321 HD2 0.25 0.03 0.17 -0.04 3.68 4.08 3k2wA1 PRO 321 HD3 0.55 0.25 0.18 -0.04 3.65 4.59 3k2wA1 MET 322 H 0.10 0.11 -0.23 -0.55 8.47 7.90 3k2wA1 MET 322 HA 0.06 0.13 0.80 -0.75 4.52 4.75 3k2wA1 MET 322 HB2 0.07 -0.01 0.03 -0.04 2.15 2.20 3k2wA1 MET 322 HB3 0.05 0.02 0.06 -0.04 2.03 2.12 3k2wA1 MET 322 HG2 0.06 -0.01 -0.06 -0.04 2.63 2.58 3k2wA1 MET 322 HG3 0.05 0.03 0.01 -0.04 2.56 2.62 3k2wA1 MET 322 HE3 0.04 0.01 0.05 -0.04 2.10 2.15 3k2wA1 ASP 323 H 0.07 0.26 -0.31 -0.55 8.40 7.88 3k2wA1 ASP 323 HA 0.04 0.11 0.83 -0.75 4.63 4.85 3k2wA1 ASP 323 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 3k2wA1 ASP 323 HB3 0.05 0.25 0.21 -0.04 2.70 3.16 3k2wA1 ALA 324 H 0.03 0.21 0.10 -0.55 8.40 8.20 3k2wA1 ALA 324 HA 0.04 0.03 0.28 -0.75 4.34 3.95 3k2wA1 ALA 324 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 3k2wA1 ASP 325 H 0.03 -0.03 -0.60 -0.55 8.40 7.25 3k2wA1 ASP 325 HA 0.04 0.11 0.40 -0.75 4.63 4.42 3k2wA1 ASP 325 HB2 0.02 -0.00 -0.02 -0.04 2.71 2.67 3k2wA1 ASP 325 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3k2wA1 SER 326 H 0.06 0.40 -0.16 -0.55 8.46 8.21 3k2wA1 SER 326 HA 0.06 0.13 0.88 -0.75 4.49 4.81 3k2wA1 SER 326 HB2 0.10 0.13 -0.11 -0.04 3.95 4.03 3k2wA1 SER 326 HB3 0.05 -0.13 -0.20 -0.04 3.93 3.61 3k2wA1 GLN 327 H 0.09 0.48 0.31 -0.55 8.47 8.80 3k2wA1 GLN 327 HA 0.24 0.13 0.82 -0.75 4.36 4.80 3k2wA1 GLN 327 HB2 0.09 -0.03 0.08 -0.04 2.15 2.24 3k2wA1 GLN 327 HB3 0.38 -0.04 0.10 -0.04 2.02 2.41 3k2wA1 GLN 327 HG2 0.49 -0.05 0.00 -0.04 2.40 2.80 3k2wA1 GLN 327 HG3 0.24 0.06 -0.18 -0.04 2.39 2.47 3k2wA1 GLN 327 HE21 0.06 0.02 0.08 -0.04 6.97 7.09 3k2wA1 GLN 327 HE22 0.10 0.02 -0.11 -0.04 7.69 7.66 3k2wA1 MET 328 H 0.12 0.42 0.15 -0.55 8.47 8.61 3k2wA1 MET 328 HA 0.15 0.00 0.60 -0.75 4.52 4.52 3k2wA1 MET 328 HB2 0.04 -0.00 -0.14 -0.04 2.15 2.00 3k2wA1 MET 328 HB3 0.09 -0.01 0.03 -0.04 2.03 2.10 3k2wA1 MET 328 HG2 0.11 -0.11 0.22 -0.04 2.63 2.81 3k2wA1 MET 328 HG3 0.13 0.17 0.21 -0.04 2.56 3.03 3k2wA1 MET 328 HE3 0.26 -0.03 -0.00 -0.04 2.10 2.29 3k2wA1 GLY 329 H 0.10 0.03 0.15 -0.55 8.43 8.16 3k2wA1 GLY 329 HA2 0.29 0.28 0.87 -0.51 4.01 4.94 3k2wA1 GLY 329 HA3 0.04 0.09 0.38 -0.51 4.01 4.01 3k2wA1 PRO 330 HA -0.60 -0.00 0.49 -0.51 4.44 3.82 3k2wA1 PRO 330 HB2 -0.66 0.30 0.03 -0.04 2.28 1.91 3k2wA1 PRO 330 HB3 -1.92 -0.02 0.03 -0.04 2.02 0.07 3k2wA1 PRO 330 HG2 -0.37 0.06 0.01 -0.04 2.03 1.69 3k2wA1 PRO 330 HG3 -0.62 -0.12 -0.18 -0.04 2.03 1.07 3k2wA1 PRO 330 HD2 -0.19 0.27 0.27 -0.04 3.68 3.99 3k2wA1 PRO 330 HD3 -0.54 0.04 0.17 -0.04 3.65 3.29 3k2wA1 LYS 331 H -0.22 0.22 0.33 -0.55 8.42 8.19 3k2wA1 LYS 331 HA -0.10 0.15 0.79 -0.75 4.32 4.41 3k2wA1 LYS 331 HB2 -0.10 0.02 0.04 -0.04 1.87 1.78 3k2wA1 LYS 331 HB3 -0.10 -0.18 0.09 -0.04 1.79 1.56 3k2wA1 LYS 331 HG2 -0.01 0.00 0.08 -0.04 1.46 1.49 3k2wA1 LYS 331 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 3k2wA1 LYS 331 HD2 -0.03 0.11 0.17 -0.04 1.69 1.90 3k2wA1 LYS 331 HD3 -0.03 0.01 0.08 -0.04 1.68 1.70 3k2wA1 LYS 331 HE2 -0.03 -0.02 -0.17 -0.04 2.99 2.73 3k2wA1 LYS 331 HE3 0.01 -0.22 -0.00 -0.04 2.99 2.74 3k2wA1 CYS 332 H -0.22 0.06 0.17 -0.55 8.50 7.97 3k2wA1 CYS 332 HA -0.30 0.25 0.31 -0.75 4.58 4.09 3k2wA1 CYS 332 HB2 -0.72 0.04 0.16 -0.04 2.97 2.41 3k2wA1 CYS 332 HB3 -1.16 -0.15 0.06 -0.04 2.97 1.68 3k2wA1 ASN 333 H -0.27 0.06 0.06 -0.55 8.53 7.82 3k2wA1 ASN 333 HA -0.18 0.31 0.45 -0.75 4.76 4.58 3k2wA1 ASN 333 HB2 -0.15 -0.11 0.21 -0.04 2.88 2.79 3k2wA1 ASN 333 HB3 -0.26 0.25 0.04 -0.04 2.79 2.79 3k2wA1 ASN 333 HD21 -0.25 -0.01 -0.00 -0.04 7.03 6.73 3k2wA1 ASN 333 HD22 -0.33 0.12 -0.03 -0.04 7.74 7.47 3k2wA1 GLN 334 H -0.09 0.26 0.14 -0.55 8.47 8.24 3k2wA1 GLN 334 HA -0.03 0.14 0.54 -0.75 4.36 4.26 3k2wA1 GLN 334 HB2 -0.03 0.05 0.14 -0.04 2.15 2.26 3k2wA1 GLN 334 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.93 3k2wA1 GLN 334 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 3k2wA1 GLN 334 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 3k2wA1 GLN 334 HE21 0.04 0.28 -0.04 -0.04 6.97 7.21 3k2wA1 GLN 334 HE22 0.04 -0.07 0.00 -0.04 7.69 7.63 3k2wA1 ARG 335 H -0.06 0.10 -0.08 -0.55 8.46 7.86 3k2wA1 ARG 335 HA -0.01 0.13 0.47 -0.75 4.34 4.17 3k2wA1 ARG 335 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 3k2wA1 ARG 335 HB3 -0.04 -0.04 0.07 -0.04 1.80 1.75 3k2wA1 ARG 335 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 3k2wA1 ARG 335 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 3k2wA1 ARG 335 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 3k2wA1 ARG 335 HD3 -0.01 0.00 0.05 -0.04 3.22 3.22 3k2wA1 GLU 336 H -0.06 0.04 -0.22 -0.55 8.60 7.82 3k2wA1 GLU 336 HA 0.05 0.11 0.52 -0.75 4.29 4.22 3k2wA1 GLU 336 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.07 3k2wA1 GLU 336 HB3 0.05 0.14 -0.00 -0.04 1.99 2.14 3k2wA1 GLU 336 HG2 0.05 -0.10 0.03 -0.04 2.34 2.28 3k2wA1 GLU 336 HG3 0.12 0.01 0.07 -0.04 2.34 2.50 3k2wA1 ILE 337 H -0.05 0.42 -0.08 -0.55 8.25 8.00 3k2wA1 ILE 337 HA -0.08 0.04 0.46 -0.75 4.18 3.85 3k2wA1 ILE 337 HB -0.01 -0.04 0.22 -0.04 1.89 2.03 3k2wA1 ILE 337 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 3k2wA1 ILE 337 HG13 -0.01 -0.00 -0.13 -0.04 1.21 1.03 3k2wA1 ILE 337 HG23 0.09 0.01 -0.14 -0.04 0.93 0.85 3k2wA1 ILE 337 HD13 0.11 0.02 -0.24 -0.04 0.88 0.72 3k2wA1 ASP 338 H -0.00 0.66 -0.14 -0.55 8.40 8.37 3k2wA1 ASP 338 HA 0.04 0.04 0.49 -0.75 4.63 4.45 3k2wA1 ASP 338 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 3k2wA1 ASP 338 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 3k2wA1 ASN 339 H 0.01 0.43 -0.18 -0.55 8.53 8.25 3k2wA1 ASN 339 HA 0.08 0.00 0.54 -0.75 4.76 4.62 3k2wA1 ASN 339 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 3k2wA1 ASN 339 HB3 0.04 0.13 0.23 -0.04 2.79 3.15 3k2wA1 ASN 339 HD21 0.08 0.04 -0.01 -0.04 7.03 7.10 3k2wA1 ASN 339 HD22 0.08 0.10 -0.00 -0.04 7.74 7.88 3k2wA1 ILE 340 H -0.07 0.57 -0.09 -0.55 8.25 8.11 3k2wA1 ILE 340 HA -0.08 0.08 0.41 -0.75 4.18 3.84 3k2wA1 ILE 340 HB -0.30 -0.05 -0.03 -0.04 1.89 1.47 3k2wA1 ILE 340 HG12 -0.25 0.13 0.17 -0.04 1.49 1.50 3k2wA1 ILE 340 HG13 -0.82 0.00 -0.10 -0.04 1.21 0.26 3k2wA1 ILE 340 HG23 -0.06 0.04 -0.04 -0.04 0.93 0.83 3k2wA1 ILE 340 HD13 -0.40 -0.02 -0.08 -0.04 0.88 0.34 3k2wA1 ASP 341 H -0.11 0.41 -0.24 -0.55 8.40 7.92 3k2wA1 ASP 341 HA -0.05 0.04 0.49 -0.75 4.63 4.35 3k2wA1 ASP 341 HB2 0.07 0.19 0.16 -0.04 2.71 3.09 3k2wA1 ASP 341 HB3 0.06 0.04 0.10 -0.04 2.70 2.87 3k2wA1 HIS 342 H 0.11 0.51 -0.17 -0.55 8.41 8.32 3k2wA1 HIS 342 HA 0.08 -0.00 0.45 -0.75 4.63 4.40 3k2wA1 HIS 342 HB2 0.05 -0.02 0.13 -0.04 3.26 3.38 3k2wA1 HIS 342 HB3 0.01 0.20 0.22 -0.04 3.20 3.59 3k2wA1 HIS 342 HD2 0.02 0.05 -0.03 -0.04 6.97 6.97 3k2wA1 HIS 342 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.71 3k2wA1 ILE 343 H -0.04 0.39 -0.25 -0.55 8.25 7.80 3k2wA1 ILE 343 HA -0.25 0.00 0.43 -0.75 4.18 3.60 3k2wA1 ILE 343 HB -0.05 0.11 0.08 -0.04 1.89 1.98 3k2wA1 ILE 343 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.33 3k2wA1 ILE 343 HG13 0.02 -0.01 0.02 -0.04 1.21 1.19 3k2wA1 ILE 343 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 3k2wA1 ILE 343 HD13 0.05 0.01 -0.12 -0.04 0.88 0.77 3k2wA1 VAL 344 H -0.09 0.42 -0.24 -0.55 8.24 7.78 3k2wA1 VAL 344 HA -0.02 0.01 0.46 -0.75 4.13 3.83 3k2wA1 VAL 344 HB -0.12 0.16 0.23 -0.04 2.12 2.35 3k2wA1 VAL 344 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.82 3k2wA1 VAL 344 HG23 0.06 0.02 0.01 -0.04 0.95 1.01 3k2wA1 HIS 345 H -0.13 0.49 -0.10 -0.55 8.41 8.12 3k2wA1 HIS 345 HA 0.02 0.04 0.41 -0.75 4.63 4.34 3k2wA1 HIS 345 HB2 0.03 0.10 0.15 -0.04 3.26 3.49 3k2wA1 HIS 345 HB3 0.03 -0.05 0.04 -0.04 3.20 3.18 3k2wA1 HIS 345 HD2 0.04 -0.02 0.00 -0.04 6.97 6.95 3k2wA1 HIS 345 HE1 0.07 -0.03 -0.00 -0.04 7.75 7.74 3k2wA1 GLU 346 H -0.05 0.43 -0.20 -0.55 8.60 8.23 3k2wA1 GLU 346 HA 0.01 0.04 0.45 -0.75 4.29 4.03 3k2wA1 GLU 346 HB2 -0.23 0.18 0.15 -0.04 2.09 2.15 3k2wA1 GLU 346 HB3 -0.12 0.02 0.03 -0.04 1.99 1.88 3k2wA1 GLU 346 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 3k2wA1 GLU 346 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.33 3k2wA1 ALA 347 H -0.01 0.45 -0.28 -0.55 8.40 8.01 3k2wA1 ALA 347 HA 0.00 -0.09 0.58 -0.75 4.34 4.08 3k2wA1 ALA 347 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3k2wA1 ILE 348 H 0.04 0.46 -0.04 -0.55 8.25 8.17 3k2wA1 ILE 348 HA 0.03 0.25 0.56 -0.75 4.18 4.27 3k2wA1 ILE 348 HB 0.08 0.10 0.22 -0.04 1.89 2.24 3k2wA1 ILE 348 HG12 0.06 -0.00 0.05 -0.04 1.49 1.56 3k2wA1 ILE 348 HG13 0.06 0.10 0.12 -0.04 1.21 1.45 3k2wA1 ILE 348 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 3k2wA1 ILE 348 HD13 0.16 -0.04 -0.02 -0.04 0.88 0.93 3k2wA1 LYS 349 H 0.04 0.49 -0.07 -0.55 8.42 8.33 3k2wA1 LYS 349 HA 0.02 -0.00 0.36 -0.75 4.32 3.95 3k2wA1 LYS 349 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 3k2wA1 LYS 349 HB3 0.02 -0.04 0.02 -0.04 1.79 1.74 3k2wA1 LYS 349 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 3k2wA1 LYS 349 HG3 0.03 0.15 0.12 -0.04 1.46 1.72 3k2wA1 LYS 349 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 3k2wA1 LYS 349 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 3k2wA1 LYS 349 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 3k2wA1 LYS 349 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3k2wA1 GLN 350 H 0.01 0.29 -0.43 -0.55 8.47 7.79 3k2wA1 GLN 350 HA 0.01 0.07 0.60 -0.75 4.36 4.28 3k2wA1 GLN 350 HB2 0.01 0.05 0.21 -0.04 2.15 2.38 3k2wA1 GLN 350 HB3 0.00 -0.09 0.15 -0.04 2.02 2.04 3k2wA1 GLN 350 HG2 -0.00 -0.03 0.07 -0.04 2.40 2.40 3k2wA1 GLN 350 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 3k2wA1 GLN 350 HE21 -0.01 -0.12 0.01 -0.04 6.97 6.81 3k2wA1 GLN 350 HE22 -0.00 0.12 0.07 -0.04 7.69 7.83 3k2wA1 GLY 351 H 0.02 0.44 -0.16 -0.55 8.43 8.19 3k2wA1 GLY 351 HA2 0.01 -0.00 0.21 -0.51 4.01 3.73 3k2wA1 GLY 351 HA3 0.01 0.07 0.87 -0.51 4.01 4.45 3k2wA1 ALA 352 H 0.02 0.29 0.33 -0.55 8.40 8.49 3k2wA1 ALA 352 HA 0.02 0.35 0.94 -0.75 4.34 4.89 3k2wA1 ALA 352 HB3 0.02 -0.03 -0.22 -0.04 1.41 1.14 3k2wA1 THR 353 H 0.03 0.30 0.20 -0.55 8.28 8.26 3k2wA1 THR 353 HA 0.03 0.05 0.59 -0.75 4.39 4.31 3k2wA1 THR 353 HB 0.04 -0.11 -0.12 -0.04 4.32 4.09 3k2wA1 THR 353 HG23 0.03 0.05 -0.07 -0.04 1.22 1.18 3k2wA1 VAL 354 H 0.03 0.14 0.18 -0.55 8.24 8.04 3k2wA1 VAL 354 HA 0.04 0.14 0.93 -0.75 4.13 4.48 3k2wA1 VAL 354 HB 0.02 -0.06 0.14 -0.04 2.12 2.19 3k2wA1 VAL 354 HG13 0.01 0.05 -0.21 -0.04 0.97 0.78 3k2wA1 VAL 354 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 3k2wA1 ALA 355 H 0.03 0.61 0.40 -0.55 8.40 8.89 3k2wA1 ALA 355 HA 0.01 0.11 0.84 -0.75 4.34 4.55 3k2wA1 ALA 355 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 3k2wA1 THR 356 H 0.00 0.46 0.37 -0.55 8.28 8.56 3k2wA1 THR 356 HA -0.04 0.10 0.45 -0.75 4.39 4.14 3k2wA1 THR 356 HB -0.07 0.04 -0.02 -0.04 4.32 4.23 3k2wA1 THR 356 HG23 -0.09 -0.01 0.10 -0.04 1.22 1.17 3k2wA1 GLY 357 H -0.05 0.07 0.09 -0.55 8.43 7.99 3k2wA1 GLY 357 HA2 -0.08 -0.06 0.29 -0.51 4.01 3.65 3k2wA1 GLY 357 HA3 -0.03 0.27 0.06 -0.51 4.01 3.81 3k2wA1 GLY 358 H -0.25 -0.10 0.16 -0.55 8.43 7.69 3k2wA1 GLY 358 HA2 -0.03 0.05 0.22 -0.51 4.01 3.74 3k2wA1 GLY 358 HA3 -0.04 0.21 0.84 -0.51 4.01 4.51 3k2wA1 LYS 359 H -0.80 -0.06 0.14 -0.55 8.42 7.15 3k2wA1 LYS 359 HA -0.24 0.25 0.69 -0.75 4.32 4.27 3k2wA1 LYS 359 HB2 -0.18 -0.06 -0.05 -0.04 1.87 1.54 3k2wA1 LYS 359 HB3 -0.11 0.07 0.05 -0.04 1.79 1.75 3k2wA1 LYS 359 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 3k2wA1 LYS 359 HG3 -0.08 0.25 -0.28 -0.04 1.46 1.31 3k2wA1 LYS 359 HD2 -0.09 -0.07 -0.17 -0.04 1.69 1.32 3k2wA1 LYS 359 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.53 3k2wA1 LYS 359 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.86 3k2wA1 LYS 359 HE3 -0.02 0.09 -0.16 -0.04 2.99 2.86 3k2wA1 GLY 369 HA2 0.04 -0.03 -0.22 -0.51 4.01 3.29 3k2wA1 GLY 369 HA3 0.56 0.06 0.06 -0.51 4.01 4.17 3k2wA1 CYS 370 H -0.48 0.70 0.15 -0.55 8.50 8.32 3k2wA1 CYS 370 HA -0.01 0.12 1.00 -0.75 4.58 4.94 3k2wA1 CYS 370 HB2 -0.28 0.33 0.13 -0.04 2.97 3.10 3k2wA1 CYS 370 HB3 -0.12 -0.14 -0.14 -0.04 2.97 2.52 3k2wA1 TRP 371 H 0.26 0.27 0.26 -0.55 7.97 8.22 3k2wA1 TRP 371 HA 0.05 0.09 0.96 -0.75 4.62 4.97 3k2wA1 TRP 371 HB2 0.01 0.01 -0.05 -0.04 3.23 3.16 3k2wA1 TRP 371 HB3 0.01 0.07 -0.12 -0.04 3.23 3.16 3k2wA1 TRP 371 HD1 0.00 0.16 -1.21 -0.04 7.22 6.13 3k2wA1 TRP 371 HE1 -0.00 0.22 -0.04 -0.04 10.20 10.33 3k2wA1 TRP 371 HE3 0.01 0.07 -0.22 -0.04 7.59 7.42 3k2wA1 TRP 371 HZ2 0.00 0.02 0.03 -0.04 7.44 7.45 3k2wA1 TRP 371 HZ3 0.01 0.19 -0.10 -0.04 7.13 7.20 3k2wA1 TRP 371 HH2 0.01 -0.14 -0.18 -0.04 7.19 6.84 3k2wA1 TYR 372 H 0.24 0.15 0.18 -0.55 8.29 8.32 3k2wA1 TYR 372 HA 0.08 0.09 0.84 -0.75 4.56 4.81 3k2wA1 TYR 372 HB2 0.04 -0.03 0.02 -0.04 3.06 3.05 3k2wA1 TYR 372 HB3 0.05 0.09 -0.02 -0.04 2.98 3.06 3k2wA1 TYR 372 HD2 0.04 0.15 -0.02 -0.04 7.15 7.28 3k2wA1 TYR 372 HE2 -0.00 0.09 -0.08 -0.04 6.85 6.82 3k2wA1 GLU 373 H -0.39 -0.05 0.17 -0.55 8.60 7.79 3k2wA1 GLU 373 HA 0.05 0.33 0.97 -0.75 4.29 4.89 3k2wA1 GLU 373 HB2 -0.07 0.14 0.08 -0.04 2.09 2.20 3k2wA1 GLU 373 HB3 -0.07 0.12 -0.05 -0.04 1.99 1.95 3k2wA1 GLU 373 HG2 -0.33 -0.30 0.16 -0.04 2.34 1.83 3k2wA1 GLU 373 HG3 -0.17 -0.15 0.10 -0.04 2.34 2.08 3k2wA1 PRO 374 HA 0.23 0.06 0.48 -0.51 4.44 4.71 3k2wA1 PRO 374 HB2 -0.27 -0.00 0.07 -0.04 2.28 2.05 3k2wA1 PRO 374 HB3 -0.77 0.02 0.02 -0.04 2.02 1.25 3k2wA1 PRO 374 HG2 -0.23 0.14 0.10 -0.04 2.03 2.01 3k2wA1 PRO 374 HG3 -0.26 0.02 0.07 -0.04 2.03 1.82 3k2wA1 PRO 374 HD2 -0.04 0.10 0.26 -0.04 3.68 3.95 3k2wA1 PRO 374 HD3 0.05 0.17 0.11 -0.04 3.65 3.93 3k2wA1 THR 375 H 0.34 0.60 0.33 -0.55 8.28 9.00 3k2wA1 THR 375 HA 0.07 0.20 0.79 -0.75 4.39 4.69 3k2wA1 THR 375 HB 0.19 -0.00 0.24 -0.04 4.32 4.71 3k2wA1 THR 375 HG23 0.10 0.03 -0.15 -0.04 1.22 1.17 3k2wA1 VAL 376 H 0.05 0.41 0.24 -0.55 8.24 8.38 3k2wA1 VAL 376 HA 0.14 0.29 1.00 -0.75 4.13 4.80 3k2wA1 VAL 376 HB 0.01 -0.10 0.08 -0.04 2.12 2.08 3k2wA1 VAL 376 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 3k2wA1 VAL 376 HG23 0.03 0.02 -0.22 -0.04 0.95 0.73 3k2wA1 LEU 377 H 0.09 0.65 0.14 -0.55 8.37 8.70 3k2wA1 LEU 377 HA 0.05 0.13 1.16 -0.75 4.35 4.94 3k2wA1 LEU 377 HB2 0.04 -0.10 0.08 -0.04 1.64 1.62 3k2wA1 LEU 377 HB3 0.04 0.13 -0.04 -0.04 1.64 1.74 3k2wA1 LEU 377 HG 0.06 -0.09 -0.37 -0.04 1.64 1.20 3k2wA1 LEU 377 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.78 3k2wA1 LEU 377 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 3k2wA1 VAL 378 H 0.06 0.18 0.12 -0.55 8.24 8.06 3k2wA1 VAL 378 HA 0.11 0.17 0.94 -0.75 4.13 4.59 3k2wA1 VAL 378 HB 0.17 -0.11 0.15 -0.04 2.12 2.29 3k2wA1 VAL 378 HG13 0.17 -0.00 -0.06 -0.04 0.97 1.04 3k2wA1 VAL 378 HG23 0.07 0.00 -0.11 -0.04 0.95 0.88 3k2wA1 ASP 379 H 0.07 0.11 0.20 -0.55 8.40 8.23 3k2wA1 ASP 379 HA 0.01 -0.01 0.36 -0.75 4.63 4.24 3k2wA1 ASP 379 HB2 0.04 -0.05 -0.08 -0.04 2.71 2.58 3k2wA1 ASP 379 HB3 0.02 0.19 0.39 -0.04 2.70 3.26 3k2wA1 VAL 380 H 0.02 0.17 -0.17 -0.55 8.24 7.71 3k2wA1 VAL 380 HA 0.01 0.10 0.62 -0.75 4.13 4.10 3k2wA1 VAL 380 HB -0.00 0.07 0.04 -0.04 2.12 2.18 3k2wA1 VAL 380 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 3k2wA1 VAL 380 HG23 0.02 0.00 -0.20 -0.04 0.95 0.73 3k2wA1 LYS 381 H -0.00 0.16 0.07 -0.55 8.42 8.10 3k2wA1 LYS 381 HA -0.02 0.12 0.75 -0.75 4.32 4.41 3k2wA1 LYS 381 HB2 -0.02 -0.05 -0.00 -0.04 1.87 1.77 3k2wA1 LYS 381 HB3 -0.02 -0.09 0.16 -0.04 1.79 1.80 3k2wA1 LYS 381 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 3k2wA1 LYS 381 HG3 -0.00 0.06 -0.08 -0.04 1.46 1.40 3k2wA1 LYS 381 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 3k2wA1 LYS 381 HD3 0.00 0.07 0.07 -0.04 1.68 1.78 3k2wA1 LYS 381 HE2 0.00 0.34 -0.00 -0.04 2.99 3.29 3k2wA1 LYS 381 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 3k2wA1 GLN 382 H -0.13 0.11 0.15 -0.55 8.47 8.05 3k2wA1 GLN 382 HA -0.17 0.15 0.38 -0.75 4.36 3.97 3k2wA1 GLN 382 HB2 -1.03 -0.02 0.13 -0.04 2.15 1.19 3k2wA1 GLN 382 HB3 -0.37 -0.07 0.15 -0.04 2.02 1.69 3k2wA1 GLN 382 HG2 -0.92 -0.05 -0.00 -0.04 2.40 1.39 3k2wA1 GLN 382 HG3 -0.18 0.04 -0.19 -0.04 2.39 2.02 3k2wA1 GLN 382 HE21 -0.07 0.27 0.11 -0.04 6.97 7.24 3k2wA1 GLN 382 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.62 3k2wA1 ASP 383 H -0.04 -0.01 -0.12 -0.55 8.40 7.69 3k2wA1 ASP 383 HA 0.09 0.23 0.46 -0.75 4.63 4.66 3k2wA1 ASP 383 HB2 -0.05 0.04 0.12 -0.04 2.71 2.77 3k2wA1 ASP 383 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.66 3k2wA1 ASN 384 H 0.03 0.22 -0.61 -0.55 8.53 7.62 3k2wA1 ASN 384 HA 0.01 0.08 0.48 -0.75 4.76 4.58 3k2wA1 ASN 384 HB2 0.01 -0.05 0.07 -0.04 2.88 2.86 3k2wA1 ASN 384 HB3 0.02 0.03 -0.00 -0.04 2.79 2.80 3k2wA1 ASN 384 HD21 0.01 0.36 0.09 -0.04 7.03 7.45 3k2wA1 ASN 384 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 3k2wA1 ILE 385 H 0.02 0.18 0.17 -0.55 8.25 8.06 3k2wA1 ILE 385 HA 0.05 0.11 0.38 -0.75 4.18 3.96 3k2wA1 ILE 385 HB -0.00 0.05 0.12 -0.04 1.89 2.01 3k2wA1 ILE 385 HG12 0.03 -0.04 0.12 -0.04 1.49 1.56 3k2wA1 ILE 385 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 3k2wA1 ILE 385 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 3k2wA1 ILE 385 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.75 3k2wA1 VAL 386 H 0.03 0.05 -0.27 -0.55 8.24 7.49 3k2wA1 VAL 386 HA 0.02 0.16 0.34 -0.75 4.13 3.89 3k2wA1 VAL 386 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 3k2wA1 VAL 386 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.81 3k2wA1 VAL 386 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 3k2wA1 VAL 387 H 0.06 0.20 -0.35 -0.55 8.24 7.60 3k2wA1 VAL 387 HA -0.07 0.10 0.62 -0.75 4.13 4.03 3k2wA1 VAL 387 HB -0.01 0.20 0.05 -0.04 2.12 2.32 3k2wA1 VAL 387 HG13 -0.15 -0.03 0.05 -0.04 0.97 0.81 3k2wA1 VAL 387 HG23 -0.02 -0.06 -0.02 -0.04 0.95 0.80 3k2wA1 HIS 388 H 0.17 0.17 -0.29 -0.55 8.41 7.91 3k2wA1 HIS 388 HA 0.07 0.22 0.80 -0.75 4.63 4.98 3k2wA1 HIS 388 HB2 0.02 -0.00 0.08 -0.04 3.26 3.33 3k2wA1 HIS 388 HB3 0.03 -0.12 0.00 -0.04 3.20 3.08 3k2wA1 HIS 388 HD2 0.02 -0.13 -0.06 -0.04 6.97 6.76 3k2wA1 HIS 388 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.66 3k2wA1 GLU 389 H 0.13 0.60 0.21 -0.55 8.60 8.99 3k2wA1 GLU 389 HA 0.16 -0.01 0.66 -0.75 4.29 4.35 3k2wA1 GLU 389 HB2 0.09 -0.05 0.08 -0.04 2.09 2.16 3k2wA1 GLU 389 HB3 0.06 0.04 0.09 -0.04 1.99 2.15 3k2wA1 GLU 389 HG2 0.07 0.08 -0.33 -0.04 2.34 2.13 3k2wA1 GLU 389 HG3 0.10 -0.06 -0.02 -0.04 2.34 2.33 3k2wA1 GLU 390 H 0.19 0.05 0.17 -0.55 8.60 8.47 3k2wA1 GLU 390 HA 0.01 0.12 0.53 -0.75 4.29 4.20 3k2wA1 GLU 390 HB2 -0.27 0.11 0.15 -0.04 2.09 2.04 3k2wA1 GLU 390 HB3 -0.03 -0.13 0.18 -0.04 1.99 1.98 3k2wA1 GLU 390 HG2 0.03 -0.03 -0.33 -0.04 2.34 1.97 3k2wA1 GLU 390 HG3 -0.02 0.09 0.13 -0.04 2.34 2.50 3k2wA1 THR 391 H 0.03 0.23 0.30 -0.55 8.28 8.30 3k2wA1 THR 391 HA 0.05 0.09 0.58 -0.75 4.39 4.35 3k2wA1 THR 391 HB -0.02 -0.09 0.03 -0.04 4.32 4.20 3k2wA1 THR 391 HG23 -0.00 0.05 0.05 -0.04 1.22 1.27 3k2wA1 PHE 392 H 0.11 0.13 0.13 -0.55 8.34 8.15 3k2wA1 PHE 392 HA -0.03 0.17 0.36 -0.75 4.62 4.36 3k2wA1 PHE 392 HB2 -0.02 -0.08 -0.20 -0.04 3.15 2.81 3k2wA1 PHE 392 HB3 0.04 0.08 0.13 -0.04 3.06 3.28 3k2wA1 PHE 392 HD2 0.06 0.04 0.03 -0.04 7.28 7.38 3k2wA1 PHE 392 HE2 -0.51 -0.13 -0.20 -0.04 7.38 6.50 3k2wA1 PHE 392 HZ -0.38 -0.07 -0.15 -0.04 7.32 6.68 3k2wA1 GLY 393 H -0.03 0.12 -0.15 -0.55 8.43 7.82 3k2wA1 GLY 393 HA2 -0.12 0.45 0.57 -0.51 4.01 4.41 3k2wA1 GLY 393 HA3 -0.06 -0.05 0.20 -0.51 4.01 3.58 3k2wA1 PRO 394 HA -0.17 0.12 0.15 -0.51 4.44 4.02 3k2wA1 PRO 394 HB2 0.36 -0.08 0.06 -0.04 2.28 2.57 3k2wA1 PRO 394 HB3 0.33 0.03 -0.05 -0.04 2.02 2.28 3k2wA1 PRO 394 HG2 0.25 -0.03 -0.14 -0.04 2.03 2.07 3k2wA1 PRO 394 HG3 0.17 0.07 -0.12 -0.04 2.03 2.11 3k2wA1 PRO 394 HD2 -0.02 0.04 0.06 -0.04 3.68 3.71 3k2wA1 PRO 394 HD3 0.01 0.34 0.04 -0.04 3.65 4.00 3k2wA1 ILE 395 H -0.10 0.66 0.30 -0.55 8.25 8.56 3k2wA1 ILE 395 HA 0.09 0.20 1.05 -0.75 4.18 4.77 3k2wA1 ILE 395 HB -0.03 -0.02 0.04 -0.04 1.89 1.84 3k2wA1 ILE 395 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.35 3k2wA1 ILE 395 HG13 0.11 0.08 -0.16 -0.04 1.21 1.21 3k2wA1 ILE 395 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 3k2wA1 ILE 395 HD13 -0.17 -0.07 -0.41 -0.04 0.88 0.19 3k2wA1 LEU 396 H 0.09 0.46 0.19 -0.55 8.37 8.55 3k2wA1 LEU 396 HA -0.02 0.35 1.01 -0.75 4.35 4.93 3k2wA1 LEU 396 HB2 0.06 -0.01 -0.16 -0.04 1.64 1.50 3k2wA1 LEU 396 HB3 0.20 -0.15 0.11 -0.04 1.64 1.76 3k2wA1 LEU 396 HG -0.10 0.14 -0.19 -0.04 1.64 1.45 3k2wA1 LEU 396 HD13 0.29 -0.03 -0.13 -0.04 0.93 1.01 3k2wA1 LEU 396 HD23 -0.00 -0.01 -0.24 -0.04 0.89 0.59 3k2wA1 PRO 397 HA 0.03 0.20 0.75 -0.51 4.44 4.91 3k2wA1 PRO 397 HB2 -0.07 -0.01 -0.10 -0.04 2.28 2.07 3k2wA1 PRO 397 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 3k2wA1 PRO 397 HG2 -0.08 -0.11 0.22 -0.04 2.03 2.01 3k2wA1 PRO 397 HG3 -0.04 0.25 -0.07 -0.04 2.03 2.14 3k2wA1 PRO 397 HD2 -0.04 0.30 0.22 -0.04 3.68 4.13 3k2wA1 PRO 397 HD3 -0.01 0.07 -0.04 -0.04 3.65 3.63 3k2wA1 ILE 398 H 0.04 0.49 0.34 -0.55 8.25 8.57 3k2wA1 ILE 398 HA -0.04 0.21 0.80 -0.75 4.18 4.40 3k2wA1 ILE 398 HB 0.19 -0.08 0.09 -0.04 1.89 2.05 3k2wA1 ILE 398 HG12 0.17 -0.05 -0.13 -0.04 1.49 1.44 3k2wA1 ILE 398 HG13 0.11 0.15 -0.78 -0.04 1.21 0.65 3k2wA1 ILE 398 HG23 0.24 -0.03 -0.19 -0.04 0.93 0.90 3k2wA1 ILE 398 HD13 0.26 -0.01 -0.17 -0.04 0.88 0.92 3k2wA1 VAL 399 H -0.10 0.65 0.28 -0.55 8.24 8.52 3k2wA1 VAL 399 HA -0.00 0.20 0.95 -0.75 4.13 4.53 3k2wA1 VAL 399 HB 0.00 0.02 0.10 -0.04 2.12 2.21 3k2wA1 VAL 399 HG13 0.15 0.01 -0.05 -0.04 0.97 1.03 3k2wA1 VAL 399 HG23 -0.08 0.07 -0.34 -0.04 0.95 0.56 3k2wA1 LYS 400 H -0.04 0.15 0.19 -0.55 8.42 8.17 3k2wA1 LYS 400 HA -0.03 0.22 0.73 -0.75 4.32 4.49 3k2wA1 LYS 400 HB2 -0.12 0.01 0.14 -0.04 1.87 1.87 3k2wA1 LYS 400 HB3 -0.14 -0.06 0.06 -0.04 1.79 1.61 3k2wA1 LYS 400 HG2 -0.71 -0.03 0.01 -0.04 1.46 0.69 3k2wA1 LYS 400 HG3 -0.67 -0.00 -0.02 -0.04 1.46 0.72 3k2wA1 LYS 400 HD2 -0.69 0.01 0.02 -0.04 1.69 0.99 3k2wA1 LYS 400 HD3 -0.25 0.03 0.06 -0.04 1.68 1.48 3k2wA1 LYS 400 HE2 -0.12 0.04 0.02 -0.04 2.99 2.88 3k2wA1 LYS 400 HE3 -0.17 -0.04 0.03 -0.04 2.99 2.76 3k2wA1 VAL 401 H -0.00 0.53 0.38 -0.55 8.24 8.60 3k2wA1 VAL 401 HA 0.02 0.23 0.85 -0.75 4.13 4.48 3k2wA1 VAL 401 HB -0.09 -0.15 0.02 -0.04 2.12 1.86 3k2wA1 VAL 401 HG13 0.11 0.06 -0.23 -0.04 0.97 0.87 3k2wA1 VAL 401 HG23 0.09 -0.01 -0.28 -0.04 0.95 0.70 3k2wA1 SER 402 H -0.12 0.21 0.16 -0.55 8.46 8.16 3k2wA1 SER 402 HA -0.27 0.11 0.77 -0.75 4.49 4.35 3k2wA1 SER 402 HB2 -0.07 0.05 0.14 -0.04 3.95 4.03 3k2wA1 SER 402 HB3 -0.08 0.07 0.09 -0.04 3.93 3.97 3k2wA1 SER 403 H -0.07 0.17 0.01 -0.55 8.46 8.02 3k2wA1 SER 403 HA 0.17 0.16 0.56 -0.75 4.49 4.62 3k2wA1 SER 403 HB2 -0.02 -0.13 0.16 -0.04 3.95 3.92 3k2wA1 SER 403 HB3 0.01 0.28 -0.02 -0.04 3.93 4.15 3k2wA1 MET 404 H -0.00 0.20 0.15 -0.55 8.47 8.27 3k2wA1 MET 404 HA -0.04 0.15 0.65 -0.75 4.52 4.53 3k2wA1 MET 404 HB2 -0.04 -0.04 0.12 -0.04 2.15 2.14 3k2wA1 MET 404 HB3 -0.04 0.02 0.11 -0.04 2.03 2.08 3k2wA1 MET 404 HG2 -0.05 -0.07 0.01 -0.04 2.63 2.49 3k2wA1 MET 404 HG3 -0.05 0.09 -0.17 -0.04 2.56 2.39 3k2wA1 MET 404 HE3 -0.03 -0.00 -0.11 -0.04 2.10 1.92 3k2wA1 GLU 405 H -0.05 0.09 -0.02 -0.55 8.60 8.07 3k2wA1 GLU 405 HA -0.08 0.16 0.34 -0.75 4.29 3.95 3k2wA1 GLU 405 HB2 -0.07 -0.10 0.08 -0.04 2.09 1.96 3k2wA1 GLU 405 HB3 -0.08 0.13 -0.06 -0.04 1.99 1.94 3k2wA1 GLU 405 HG2 -0.04 0.10 0.01 -0.04 2.34 2.36 3k2wA1 GLU 405 HG3 -0.05 0.09 0.02 -0.04 2.34 2.36 3k2wA1 GLN 406 H -0.15 -0.04 -0.31 -0.55 8.47 7.42 3k2wA1 GLN 406 HA -0.36 0.16 0.40 -0.75 4.36 3.81 3k2wA1 GLN 406 HB2 -0.27 0.05 0.06 -0.04 2.15 1.95 3k2wA1 GLN 406 HB3 -0.27 -0.18 0.09 -0.04 2.02 1.62 3k2wA1 GLN 406 HG2 -0.94 0.06 -0.17 -0.04 2.40 1.31 3k2wA1 GLN 406 HG3 -1.20 0.10 0.03 -0.04 2.39 1.29 3k2wA1 GLN 406 HE21 -0.06 0.04 0.03 -0.04 6.97 6.94 3k2wA1 GLN 406 HE22 -0.20 0.06 0.02 -0.04 7.69 7.53 3k2wA1 ALA 407 H -0.21 0.22 -0.32 -0.55 8.40 7.54 3k2wA1 ALA 407 HA -0.38 0.08 0.41 -0.75 4.34 3.69 3k2wA1 ALA 407 HB3 -0.10 0.02 0.09 -0.04 1.41 1.37 3k2wA1 ILE 408 H -0.14 0.49 -0.18 -0.55 8.25 7.88 3k2wA1 ILE 408 HA -0.08 0.04 0.39 -0.75 4.18 3.77 3k2wA1 ILE 408 HB -0.08 0.09 0.08 -0.04 1.89 1.94 3k2wA1 ILE 408 HG12 -0.07 0.05 -0.12 -0.04 1.49 1.30 3k2wA1 ILE 408 HG13 -0.06 0.02 -0.18 -0.04 1.21 0.95 3k2wA1 ILE 408 HG23 -0.04 0.01 -0.26 -0.04 0.93 0.59 3k2wA1 ILE 408 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.63 3k2wA1 GLU 409 H -0.14 0.43 -0.07 -0.55 8.60 8.27 3k2wA1 GLU 409 HA -0.01 0.06 0.34 -0.75 4.29 3.92 3k2wA1 GLU 409 HB2 -0.23 0.02 0.18 -0.04 2.09 2.02 3k2wA1 GLU 409 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.93 3k2wA1 GLU 409 HG2 -0.03 0.03 0.02 -0.04 2.34 2.33 3k2wA1 GLU 409 HG3 -0.08 0.08 0.05 -0.04 2.34 2.34 3k2wA1 PHE 410 H -0.14 0.39 -0.31 -0.55 8.34 7.73 3k2wA1 PHE 410 HA -0.07 0.06 0.45 -0.75 4.62 4.31 3k2wA1 PHE 410 HB2 -0.62 0.02 0.12 -0.04 3.15 2.63 3k2wA1 PHE 410 HB3 -0.49 0.03 -0.05 -0.04 3.06 2.52 3k2wA1 PHE 410 HD2 -0.10 0.02 -0.12 -0.04 7.28 7.03 3k2wA1 PHE 410 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 3k2wA1 PHE 410 HZ 0.00 -0.05 0.03 -0.04 7.32 7.26 3k2wA1 CYS 411 H -0.10 0.39 -0.12 -0.55 8.50 8.11 3k2wA1 CYS 411 HA 0.11 0.07 0.45 -0.75 4.58 4.45 3k2wA1 CYS 411 HB2 -0.04 0.09 0.21 -0.04 2.97 3.19 3k2wA1 CYS 411 HB3 0.01 -0.03 -0.01 -0.04 2.97 2.89 3k2wA1 ASN 412 H 0.01 0.49 -0.12 -0.55 8.53 8.36 3k2wA1 ASN 412 HA 0.03 0.06 0.41 -0.75 4.76 4.51 3k2wA1 ASN 412 HB2 0.03 0.06 0.04 -0.04 2.88 2.97 3k2wA1 ASN 412 HB3 0.04 -0.03 0.10 -0.04 2.79 2.86 3k2wA1 ASN 412 HD21 -0.00 0.39 0.05 -0.04 7.03 7.42 3k2wA1 ASN 412 HD22 0.01 -0.08 -0.03 -0.04 7.74 7.60 3k2wA1 ASP 413 H 0.07 0.20 -0.76 -0.55 8.40 7.36 3k2wA1 ASP 413 HA 0.09 -0.01 0.57 -0.75 4.63 4.53 3k2wA1 ASP 413 HB2 0.12 0.06 0.14 -0.04 2.71 2.99 3k2wA1 ASP 413 HB3 0.06 0.20 0.23 -0.04 2.70 3.14 3k2wA1 SER 414 H 0.07 0.55 0.11 -0.55 8.46 8.64 3k2wA1 SER 414 HA 0.09 0.08 0.73 -0.75 4.49 4.63 3k2wA1 SER 414 HB2 0.06 0.23 -0.26 -0.04 3.95 3.93 3k2wA1 SER 414 HB3 0.08 0.17 -0.03 -0.04 3.93 4.11 3k2wA1 ILE 415 H -0.02 0.16 0.19 -0.55 8.25 8.03 3k2wA1 ILE 415 HA -0.06 0.22 0.91 -0.75 4.18 4.50 3k2wA1 ILE 415 HB -0.21 -0.04 0.15 -0.04 1.89 1.75 3k2wA1 ILE 415 HG12 -0.22 0.08 0.08 -0.04 1.49 1.39 3k2wA1 ILE 415 HG13 -0.97 -0.02 -0.12 -0.04 1.21 0.07 3k2wA1 ILE 415 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.84 3k2wA1 ILE 415 HD13 -0.29 -0.02 -0.00 -0.04 0.88 0.53 3k2wA1 TYR 416 H 0.05 0.07 0.01 -0.55 8.29 7.88 3k2wA1 TYR 416 HA 0.04 0.06 0.82 -0.75 4.56 4.72 3k2wA1 TYR 416 HB2 0.02 0.07 0.04 -0.04 3.06 3.16 3k2wA1 TYR 416 HB3 0.02 -0.09 0.15 -0.04 2.98 3.02 3k2wA1 TYR 416 HD2 0.02 0.13 -0.18 -0.04 7.15 7.08 3k2wA1 TYR 416 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 3k2wA1 GLY 417 H 0.18 0.09 0.12 -0.55 8.43 8.27 3k2wA1 GLY 417 HA2 0.03 0.19 0.34 -0.51 4.01 4.06 3k2wA1 GLY 417 HA3 0.11 0.16 0.45 -0.51 4.01 4.22 3k2wA1 LEU 418 H 0.02 0.08 0.21 -0.55 8.37 8.14 3k2wA1 LEU 418 HA -0.10 0.09 0.79 -0.75 4.35 4.38 3k2wA1 LEU 418 HB2 -0.03 0.09 0.19 -0.04 1.64 1.85 3k2wA1 LEU 418 HB3 -0.02 0.00 0.21 -0.04 1.64 1.79 3k2wA1 LEU 418 HG -0.03 -0.02 -0.21 -0.04 1.64 1.33 3k2wA1 LEU 418 HD13 -0.51 -0.01 -0.15 -0.04 0.93 0.23 3k2wA1 LEU 418 HD23 -0.00 0.08 -0.16 -0.04 0.89 0.77 3k2wA1 SER 419 H -0.03 0.14 0.17 -0.55 8.46 8.20 3k2wA1 SER 419 HA -0.10 0.29 0.96 -0.75 4.49 4.88 3k2wA1 SER 419 HB2 -0.02 0.05 -0.07 -0.04 3.95 3.86 3k2wA1 SER 419 HB3 -0.11 0.04 0.02 -0.04 3.93 3.85 3k2wA1 ALA 420 H -0.19 0.62 0.35 -0.55 8.40 8.63 3k2wA1 ALA 420 HA -0.02 0.23 0.36 -0.75 4.34 4.16 3k2wA1 ALA 420 HB3 -0.06 0.01 0.04 -0.04 1.41 1.35 3k2wA1 TYR 421 H 0.18 0.62 0.32 -0.55 8.29 8.85 3k2wA1 TYR 421 HA 0.07 0.23 1.11 -0.75 4.56 5.21 3k2wA1 TYR 421 HB2 0.01 -0.09 0.21 -0.04 3.06 3.14 3k2wA1 TYR 421 HB3 -0.01 0.06 0.04 -0.04 2.98 3.03 3k2wA1 TYR 421 HD2 -0.09 0.22 -0.13 -0.04 7.15 7.10 3k2wA1 TYR 421 HE2 -0.50 0.14 -0.43 -0.04 6.85 6.01 3k2wA1 VAL 422 H 0.05 0.79 0.43 -0.55 8.24 8.95 3k2wA1 VAL 422 HA 0.06 0.20 1.11 -0.75 4.13 4.74 3k2wA1 VAL 422 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 3k2wA1 VAL 422 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 3k2wA1 VAL 422 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.70 3k2wA1 HIS 423 H 0.10 0.83 0.37 -0.55 8.41 9.17 3k2wA1 HIS 423 HA 0.02 0.09 1.02 -0.75 4.63 5.00 3k2wA1 HIS 423 HB2 -0.03 0.17 0.24 -0.04 3.26 3.61 3k2wA1 HIS 423 HB3 -0.03 -0.12 0.12 -0.04 3.20 3.13 3k2wA1 HIS 423 HD2 0.00 0.09 -0.20 -0.04 6.97 6.82 3k2wA1 HIS 423 HE1 0.04 0.09 -0.26 -0.04 7.75 7.58 3k2wA1 THR 424 H 0.06 0.44 0.18 -0.55 8.28 8.41 3k2wA1 THR 424 HA 0.03 -0.00 0.35 -0.75 4.39 4.01 3k2wA1 THR 424 HB 0.00 0.12 -0.22 -0.04 4.32 4.18 3k2wA1 THR 424 HG23 -0.00 0.04 -0.31 -0.04 1.22 0.90 3k2wA1 GLN 425 H 0.01 0.06 0.05 -0.55 8.47 8.05 3k2wA1 GLN 425 HA 0.04 0.26 0.83 -0.75 4.36 4.73 3k2wA1 GLN 425 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 3k2wA1 GLN 425 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 3k2wA1 GLN 425 HG2 0.03 0.01 0.06 -0.04 2.40 2.46 3k2wA1 GLN 425 HG3 0.04 -0.01 -0.04 -0.04 2.39 2.33 3k2wA1 GLN 425 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 3k2wA1 GLN 425 HE22 0.02 -0.05 0.03 -0.04 7.69 7.65 3k2wA1 SER 426 H 0.02 -0.05 -0.09 -0.55 8.46 7.80 3k2wA1 SER 426 HA 0.06 0.20 0.47 -0.75 4.49 4.47 3k2wA1 SER 426 HB2 0.01 0.12 0.06 -0.04 3.95 4.09 3k2wA1 SER 426 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.94 3k2wA1 PHE 427 H 0.19 0.25 0.22 -0.55 8.34 8.45 3k2wA1 PHE 427 HA -0.01 0.16 0.48 -0.75 4.62 4.50 3k2wA1 PHE 427 HB2 -0.01 0.11 0.15 -0.04 3.15 3.37 3k2wA1 PHE 427 HB3 -0.01 -0.06 0.18 -0.04 3.06 3.14 3k2wA1 PHE 427 HD2 -0.01 -0.01 -0.00 -0.04 7.28 7.21 3k2wA1 PHE 427 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.36 3k2wA1 PHE 427 HZ -0.01 0.06 -0.02 -0.04 7.32 7.31 3k2wA1 ALA 428 H 0.09 0.12 -0.01 -0.55 8.40 8.05 3k2wA1 ALA 428 HA -0.21 0.19 0.37 -0.75 4.34 3.93 3k2wA1 ALA 428 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 3k2wA1 ASN 429 H -0.04 0.04 -0.41 -0.55 8.53 7.58 3k2wA1 ASN 429 HA -0.07 0.21 0.86 -0.75 4.76 5.00 3k2wA1 ASN 429 HB2 -0.05 0.01 0.07 -0.04 2.88 2.87 3k2wA1 ASN 429 HB3 -0.04 0.00 -0.01 -0.04 2.79 2.70 3k2wA1 ASN 429 HD21 -0.03 -0.11 -0.01 -0.04 7.03 6.84 3k2wA1 ASN 429 HD22 -0.05 0.00 0.00 -0.04 7.74 7.66 3k2wA1 ILE 430 H -0.07 0.43 -0.17 -0.55 8.25 7.89 3k2wA1 ILE 430 HA -0.06 0.06 0.53 -0.75 4.18 3.96 3k2wA1 ILE 430 HB -0.05 0.10 0.17 -0.04 1.89 2.07 3k2wA1 ILE 430 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.38 3k2wA1 ILE 430 HG13 -0.01 -0.13 -0.09 -0.04 1.21 0.94 3k2wA1 ILE 430 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.74 3k2wA1 ILE 430 HD13 0.04 0.03 -0.22 -0.04 0.88 0.70 3k2wA1 ASN 431 H -0.25 0.49 -0.10 -0.55 8.53 8.12 3k2wA1 ASN 431 HA -0.17 0.11 0.43 -0.75 4.76 4.38 3k2wA1 ASN 431 HB2 -0.31 0.01 0.08 -0.04 2.88 2.62 3k2wA1 ASN 431 HB3 -0.22 0.04 -0.02 -0.04 2.79 2.55 3k2wA1 ASN 431 HD21 -2.46 -0.03 -0.07 -0.04 7.03 4.43 3k2wA1 ASN 431 HD22 -0.87 -0.08 -0.11 -0.04 7.74 6.64 3k2wA1 GLN 432 H -0.12 0.10 -0.40 -0.55 8.47 7.51 3k2wA1 GLN 432 HA -0.07 0.13 0.42 -0.75 4.36 4.08 3k2wA1 GLN 432 HB2 -0.07 0.13 0.15 -0.04 2.15 2.32 3k2wA1 GLN 432 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.92 3k2wA1 GLN 432 HG2 -0.05 0.04 -0.09 -0.04 2.40 2.26 3k2wA1 GLN 432 HG3 -0.05 0.06 0.01 -0.04 2.39 2.36 3k2wA1 GLN 432 HE21 -0.04 -0.13 -0.04 -0.04 6.97 6.71 3k2wA1 GLN 432 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.62 3k2wA1 ALA 433 H -0.07 0.39 -0.24 -0.55 8.40 7.93 3k2wA1 ALA 433 HA -0.06 0.00 0.38 -0.75 4.34 3.91 3k2wA1 ALA 433 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 3k2wA1 ILE 434 H -0.08 0.48 -0.18 -0.55 8.25 7.92 3k2wA1 ILE 434 HA -0.09 0.04 0.33 -0.75 4.18 3.70 3k2wA1 ILE 434 HB -0.08 0.00 0.12 -0.04 1.89 1.89 3k2wA1 ILE 434 HG12 -0.08 0.00 -0.02 -0.04 1.49 1.35 3k2wA1 ILE 434 HG13 -0.08 -0.02 0.01 -0.04 1.21 1.08 3k2wA1 ILE 434 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 3k2wA1 ILE 434 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.68 3k2wA1 SER 435 H -0.07 0.42 -0.21 -0.55 8.46 8.05 3k2wA1 SER 435 HA -0.02 0.04 0.40 -0.75 4.49 4.16 3k2wA1 SER 435 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 3k2wA1 SER 435 HB3 -0.05 -0.02 0.14 -0.04 3.93 3.96 3k2wA1 ASP 436 H -0.05 0.36 -0.18 -0.55 8.40 7.99 3k2wA1 ASP 436 HA -0.00 0.19 0.62 -0.75 4.63 4.69 3k2wA1 ASP 436 HB2 -0.04 0.03 0.01 -0.04 2.71 2.67 3k2wA1 ASP 436 HB3 -0.02 -0.07 -0.02 -0.04 2.70 2.54 3k2wA1 LEU 437 H -0.07 0.43 0.04 -0.55 8.37 8.22 3k2wA1 LEU 437 HA -0.06 -0.01 0.46 -0.75 4.35 3.98 3k2wA1 LEU 437 HB2 -0.13 0.26 0.08 -0.04 1.64 1.81 3k2wA1 LEU 437 HB3 -0.15 -0.05 -0.14 -0.04 1.64 1.26 3k2wA1 LEU 437 HG -0.07 -0.10 0.05 -0.04 1.64 1.48 3k2wA1 LEU 437 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 3k2wA1 LEU 437 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.77 3k2wA1 GLU 438 H -0.09 0.10 -0.01 -0.55 8.60 8.07 3k2wA1 GLU 438 HA -0.13 0.24 0.70 -0.75 4.29 4.34 3k2wA1 GLU 438 HB2 0.06 0.00 0.20 -0.04 2.09 2.31 3k2wA1 GLU 438 HB3 0.25 -0.02 0.14 -0.04 1.99 2.33 3k2wA1 GLU 438 HG2 0.23 0.02 -0.08 -0.04 2.34 2.46 3k2wA1 GLU 438 HG3 0.07 0.14 -0.17 -0.04 2.34 2.34 3k2wA1 VAL 439 H -0.88 0.40 -0.17 -0.55 8.24 7.04 3k2wA1 VAL 439 HA -0.51 0.19 0.73 -0.75 4.13 3.79 3k2wA1 VAL 439 HB -0.31 -0.09 -0.56 -0.04 2.12 1.12 3k2wA1 VAL 439 HG13 -0.13 0.01 -0.44 -0.04 0.97 0.36 3k2wA1 VAL 439 HG23 -0.32 -0.02 -0.52 -0.04 0.95 0.04 3k2wA1 GLY 440 H -0.50 0.36 0.14 -0.55 8.43 7.88 3k2wA1 GLY 440 HA2 -0.64 0.04 0.57 -0.51 4.01 3.47 3k2wA1 GLY 440 HA3 -0.27 0.46 0.55 -0.51 4.01 4.24 3k2wA1 GLU 441 H -0.31 0.14 -0.15 -0.55 8.60 7.73 3k2wA1 GLU 441 HA -0.25 0.16 0.90 -0.75 4.29 4.36 3k2wA1 GLU 441 HB2 -0.04 0.08 0.22 -0.04 2.09 2.31 3k2wA1 GLU 441 HB3 -0.23 -0.05 -0.06 -0.04 1.99 1.61 3k2wA1 GLU 441 HG2 -0.09 0.05 -0.01 -0.04 2.34 2.24 3k2wA1 GLU 441 HG3 -0.10 0.02 -0.24 -0.04 2.34 1.99 3k2wA1 VAL 442 H -0.27 0.21 0.06 -0.55 8.24 7.69 3k2wA1 VAL 442 HA -0.18 0.21 0.89 -0.75 4.13 4.30 3k2wA1 VAL 442 HB -0.17 -0.01 0.04 -0.04 2.12 1.94 3k2wA1 VAL 442 HG13 -0.10 -0.04 -0.27 -0.04 0.97 0.52 3k2wA1 VAL 442 HG23 -0.20 0.03 -0.18 -0.04 0.95 0.56 3k2wA1 TYR 443 H -0.02 0.68 0.34 -0.55 8.29 8.74 3k2wA1 TYR 443 HA -0.08 0.16 0.92 -0.75 4.56 4.81 3k2wA1 TYR 443 HB2 -0.10 -0.04 0.13 -0.04 3.06 3.01 3k2wA1 TYR 443 HB3 0.04 0.00 -0.11 -0.04 2.98 2.87 3k2wA1 TYR 443 HD2 -0.32 0.09 -0.16 -0.04 7.15 6.72 3k2wA1 TYR 443 HE2 -0.11 0.06 -0.17 -0.04 6.85 6.59 3k2wA1 ILE 444 H -0.01 0.25 0.07 -0.55 8.25 8.01 3k2wA1 ILE 444 HA -0.04 0.12 0.91 -0.75 4.18 4.42 3k2wA1 ILE 444 HB -0.02 0.04 0.13 -0.04 1.89 2.00 3k2wA1 ILE 444 HG12 -0.05 0.02 -0.20 -0.04 1.49 1.22 3k2wA1 ILE 444 HG13 -0.04 0.02 -0.05 -0.04 1.21 1.11 3k2wA1 ILE 444 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3k2wA1 ILE 444 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 3k2wA1 ASN 445 H -0.18 0.79 0.43 -0.55 8.53 9.03 3k2wA1 ASN 445 HA -0.67 -0.05 0.44 -0.75 4.76 3.72 3k2wA1 ASN 445 HB2 -0.02 0.14 -0.10 -0.04 2.88 2.86 3k2wA1 ASN 445 HB3 0.02 -0.05 0.23 -0.04 2.79 2.95 3k2wA1 ASN 445 HD21 0.03 0.28 0.15 -0.04 7.03 7.45 3k2wA1 ASN 445 HD22 0.02 0.01 0.00 -0.04 7.74 7.74 3k2wA1 ARG 446 H -0.17 0.29 -0.19 -0.55 8.46 7.84 3k2wA1 ARG 446 HA 0.08 0.00 0.39 -0.75 4.34 4.06 3k2wA1 ARG 446 HB2 0.10 0.00 -0.01 -0.04 1.90 1.95 3k2wA1 ARG 446 HB3 0.06 0.00 -0.05 -0.04 1.80 1.77 3k2wA1 ARG 446 HG2 0.08 0.23 -0.33 -0.04 1.67 1.61 3k2wA1 ARG 446 HG3 0.20 -0.08 -0.35 -0.04 1.67 1.41 3k2wA1 ARG 446 HD2 0.12 -0.03 -0.09 -0.04 3.22 3.17 3k2wA1 ARG 446 HD3 0.22 -0.06 -0.08 -0.04 3.22 3.26 3k2wA1 GLY 447 H 0.07 0.13 -0.01 -0.55 8.43 8.08 3k2wA1 GLY 447 HA2 -0.15 0.18 0.67 -0.51 4.01 4.20 3k2wA1 GLY 447 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.77 3k2wA1 MET 448 H -0.12 0.09 0.05 -0.55 8.47 7.94 3k2wA1 MET 448 HA -0.09 0.08 0.18 -0.75 4.52 3.94 3k2wA1 MET 448 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 3k2wA1 MET 448 HB3 -0.01 -0.01 -0.25 -0.04 2.03 1.71 3k2wA1 MET 448 HG2 0.02 -0.02 -0.16 -0.04 2.63 2.42 3k2wA1 MET 448 HG3 -0.13 0.09 -0.09 -0.04 2.56 2.39 3k2wA1 MET 448 HE3 0.07 -0.00 -0.18 -0.04 2.10 1.95 3k2wA1 GLY 449 H -0.01 0.06 -0.06 -0.55 8.43 7.87 3k2wA1 GLY 449 HA2 -0.02 -0.07 0.28 -0.51 4.01 3.69 3k2wA1 GLY 449 HA3 0.00 0.19 0.75 -0.51 4.01 4.44 3k2wA1 GLU 450 H -0.01 0.05 0.07 -0.55 8.60 8.15 3k2wA1 GLU 450 HA 0.13 0.21 0.73 -0.75 4.29 4.60 3k2wA1 GLU 450 HB2 -0.05 0.04 -0.12 -0.04 2.09 1.92 3k2wA1 GLU 450 HB3 0.07 0.03 0.04 -0.04 1.99 2.10 3k2wA1 GLU 450 HG2 -0.10 0.07 -0.08 -0.04 2.34 2.19 3k2wA1 GLU 450 HG3 0.09 -0.09 -0.07 -0.04 2.34 2.23 3k2wA1 GLN 451 H 0.01 0.18 0.12 -0.55 8.47 8.24 3k2wA1 GLN 451 HA -0.19 0.25 0.88 -0.75 4.36 4.54 3k2wA1 GLN 451 HB2 -0.05 0.01 0.01 -0.04 2.15 2.08 3k2wA1 GLN 451 HB3 -0.13 -0.09 0.05 -0.04 2.02 1.82 3k2wA1 GLN 451 HG2 -0.13 0.06 -0.12 -0.04 2.40 2.17 3k2wA1 GLN 451 HG3 -0.04 0.05 -0.47 -0.04 2.39 1.89 3k2wA1 GLN 451 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 3k2wA1 GLN 451 HE22 -0.00 0.08 -0.11 -0.04 7.69 7.62 3k2wA1 HIS 452 H -0.30 0.20 0.12 -0.55 8.41 7.88 3k2wA1 HIS 452 HA -0.18 0.10 0.20 -0.75 4.63 3.99 3k2wA1 HIS 452 HB2 -0.29 -0.00 0.08 -0.04 3.26 3.01 3k2wA1 HIS 452 HB3 -0.49 0.08 0.03 -0.04 3.20 2.77 3k2wA1 HIS 452 HD2 -0.17 0.12 -0.27 -0.04 6.97 6.61 3k2wA1 HIS 452 HE1 -1.28 -0.01 -0.07 -0.04 7.75 6.35 3k2wA1 GLN 453 H -0.15 0.01 -0.16 -0.55 8.47 7.63 3k2wA1 GLN 453 HA -0.28 0.12 0.66 -0.75 4.36 4.11 3k2wA1 GLN 453 HB2 0.09 0.05 0.12 -0.04 2.15 2.37 3k2wA1 GLN 453 HB3 0.08 0.01 0.06 -0.04 2.02 2.12 3k2wA1 GLN 453 HG2 -0.01 0.03 -0.25 -0.04 2.40 2.14 3k2wA1 GLN 453 HG3 0.03 0.04 -0.06 -0.04 2.39 2.36 3k2wA1 GLN 453 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.86 3k2wA1 GLN 453 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.63 3k2wA1 GLY 454 H -0.02 0.22 -0.50 -0.55 8.43 7.58 3k2wA1 GLY 454 HA2 0.09 0.11 0.47 -0.51 4.01 4.17 3k2wA1 GLY 454 HA3 0.07 -0.06 0.30 -0.51 4.01 3.81 3k2wA1 PHE 455 H 0.20 0.13 0.04 -0.55 8.34 8.16 3k2wA1 PHE 455 HA 0.14 0.33 0.71 -0.75 4.62 5.04 3k2wA1 PHE 455 HB2 0.21 -0.03 -0.19 -0.04 3.15 3.11 3k2wA1 PHE 455 HB3 0.09 -0.01 0.12 -0.04 3.06 3.22 3k2wA1 PHE 455 HD2 0.07 0.15 -0.08 -0.04 7.28 7.37 3k2wA1 PHE 455 HE2 0.01 0.05 -0.39 -0.04 7.38 7.00 3k2wA1 PHE 455 HZ 0.03 0.39 -0.03 -0.04 7.32 7.66 3k2wA1 HIS 456 H 0.22 0.63 0.13 -0.55 8.41 8.85 3k2wA1 HIS 456 HA -0.08 0.05 0.55 -0.75 4.63 4.40 3k2wA1 HIS 456 HB2 0.06 -0.03 0.00 -0.04 3.26 3.25 3k2wA1 HIS 456 HB3 0.00 -0.04 0.16 -0.04 3.20 3.29 3k2wA1 HIS 456 HD2 0.02 0.00 -0.06 -0.04 6.97 6.88 3k2wA1 HIS 456 HE1 0.06 -0.02 -0.14 -0.04 7.75 7.60 3k2wA1 ASN 457 H -0.31 0.35 0.13 -0.55 8.53 8.16 3k2wA1 ASN 457 HA -0.37 0.05 0.75 -0.75 4.76 4.43 3k2wA1 ASN 457 HB2 -1.54 0.01 -0.25 -0.04 2.88 1.05 3k2wA1 ASN 457 HB3 -0.38 0.11 0.08 -0.04 2.79 2.55 3k2wA1 ASN 457 HD21 0.11 -0.01 -0.15 -0.04 7.03 6.93 3k2wA1 ASN 457 HD22 0.19 0.03 -0.04 -0.04 7.74 7.88 3k2wA1 GLY 458 H -0.14 0.14 -0.01 -0.55 8.43 7.87 3k2wA1 GLY 458 HA2 -0.04 0.04 0.56 -0.51 4.01 4.06 3k2wA1 GLY 458 HA3 -0.02 0.01 0.02 -0.51 4.01 3.50 3k2wA1 TRP 459 H 0.22 0.54 0.26 -0.55 7.97 8.44 3k2wA1 TRP 459 HA -0.07 0.13 0.56 -0.75 4.62 4.49 3k2wA1 TRP 459 HB2 -0.04 0.08 0.11 -0.04 3.23 3.34 3k2wA1 TRP 459 HB3 -0.04 -0.02 0.00 -0.04 3.23 3.13 3k2wA1 TRP 459 HD1 -0.11 -0.00 -0.31 -0.04 7.22 6.76 3k2wA1 TRP 459 HE1 -0.08 0.01 -0.07 -0.04 10.20 10.02 3k2wA1 TRP 459 HE3 -0.03 0.04 -0.22 -0.04 7.59 7.34 3k2wA1 TRP 459 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.29 3k2wA1 TRP 459 HZ3 -0.03 0.00 -0.04 -0.04 7.13 7.02 3k2wA1 TRP 459 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.11 3k2wA1 LYS 460 H 0.07 0.14 0.07 -0.55 8.42 8.15 3k2wA1 LYS 460 HA 0.03 0.04 0.34 -0.75 4.32 3.97 3k2wA1 LYS 460 HB2 0.12 -0.03 -0.47 -0.04 1.87 1.44 3k2wA1 LYS 460 HB3 0.03 0.15 0.13 -0.04 1.79 2.05 3k2wA1 LYS 460 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 3k2wA1 LYS 460 HG3 0.19 -0.08 -0.12 -0.04 1.46 1.41 3k2wA1 LYS 460 HD2 0.13 0.16 -0.23 -0.04 1.69 1.71 3k2wA1 LYS 460 HD3 0.06 0.04 -0.16 -0.04 1.68 1.58 3k2wA1 LYS 460 HE2 0.07 -0.08 0.05 -0.04 2.99 2.99 3k2wA1 LYS 460 HE3 0.16 -0.08 0.01 -0.04 2.99 3.04 3k2wA1 GLN 461 H 0.01 0.47 0.33 -0.55 8.47 8.73 3k2wA1 GLN 461 HA 0.01 0.15 0.66 -0.75 4.36 4.43 3k2wA1 GLN 461 HB2 -0.25 0.15 0.06 -0.04 2.15 2.07 3k2wA1 GLN 461 HB3 -0.08 -0.15 0.14 -0.04 2.02 1.89 3k2wA1 GLN 461 HG2 -0.08 0.05 0.05 -0.04 2.40 2.37 3k2wA1 GLN 461 HG3 -0.16 -0.07 0.05 -0.04 2.39 2.17 3k2wA1 GLN 461 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 3k2wA1 GLN 461 HE22 -0.04 0.02 -0.11 -0.04 7.69 7.51 3k2wA1 SER 462 H 0.13 0.53 -0.17 -0.55 8.46 8.40 3k2wA1 SER 462 HA 0.20 0.09 0.48 -0.75 4.49 4.51 3k2wA1 SER 462 HB2 0.11 0.25 -0.07 -0.04 3.95 4.19 3k2wA1 SER 462 HB3 0.03 -0.04 0.08 -0.04 3.93 3.96 3k2wA1 GLY 463 H 0.08 0.36 -0.44 -0.55 8.43 7.88 3k2wA1 GLY 463 HA2 0.09 -0.07 0.20 -0.51 4.01 3.72 3k2wA1 GLY 463 HA3 0.04 0.03 0.61 -0.51 4.01 4.18 3k2wA1 PHE 464 H 0.16 0.73 0.41 -0.55 8.34 9.08 3k2wA1 PHE 464 HA 0.04 0.14 0.62 -0.75 4.62 4.66 3k2wA1 PHE 464 HB2 0.11 0.02 -0.14 -0.04 3.15 3.09 3k2wA1 PHE 464 HB3 0.12 -0.07 0.04 -0.04 3.06 3.11 3k2wA1 PHE 464 HD2 0.06 0.12 -0.03 -0.04 7.28 7.39 3k2wA1 PHE 464 HE2 0.07 0.01 0.04 -0.04 7.38 7.46 3k2wA1 PHE 464 HZ 0.12 -0.00 0.02 -0.04 7.32 7.42 3k2wA1 GLY 465 H -0.62 0.17 0.08 -0.55 8.43 7.51 3k2wA1 GLY 465 HA2 -0.13 0.03 0.44 -0.51 4.01 3.84 3k2wA1 GLY 465 HA3 0.09 0.19 0.57 -0.51 4.01 4.34 3k2wA1 GLY 466 H 0.02 0.28 -0.23 -0.55 8.43 7.96 3k2wA1 GLY 466 HA2 -0.19 0.01 0.37 -0.51 4.01 3.69 3k2wA1 GLY 466 HA3 -0.30 0.12 0.51 -0.51 4.01 3.83 3k2wA1 GLU 467 H -0.06 0.56 0.17 -0.55 8.60 8.72 3k2wA1 GLU 467 HA 0.26 0.23 0.83 -0.75 4.29 4.85 3k2wA1 GLU 467 HB2 0.12 0.00 -0.14 -0.04 2.09 2.03 3k2wA1 GLU 467 HB3 0.17 -0.07 -0.00 -0.04 1.99 2.05 3k2wA1 GLU 467 HG2 0.10 -0.06 -0.05 -0.04 2.34 2.30 3k2wA1 GLU 467 HG3 0.17 0.08 0.05 -0.04 2.34 2.60 3k2wA1 ASP 468 H 0.24 0.17 0.09 -0.55 8.40 8.35 3k2wA1 ASP 468 HA 0.19 0.04 0.41 -0.75 4.63 4.51 3k2wA1 ASP 468 HB2 0.25 -0.02 0.11 -0.04 2.71 3.00 3k2wA1 ASP 468 HB3 0.11 0.16 0.03 -0.04 2.70 2.96 3k2wA1 GLY 469 H -0.02 0.22 0.24 -0.55 8.43 8.32 3k2wA1 GLY 469 HA2 0.02 0.04 0.43 -0.51 4.01 3.99 3k2wA1 GLY 469 HA3 0.10 0.30 0.30 -0.51 4.01 4.20 3k2wA1 LYS 470 H -0.02 0.22 0.19 -0.55 8.42 8.25 3k2wA1 LYS 470 HA -0.03 0.11 0.36 -0.75 4.32 4.00 3k2wA1 LYS 470 HB2 -0.18 0.01 0.13 -0.04 1.87 1.79 3k2wA1 LYS 470 HB3 -0.60 -0.03 0.15 -0.04 1.79 1.27 3k2wA1 LYS 470 HG2 -0.63 0.03 -0.22 -0.04 1.46 0.60 3k2wA1 LYS 470 HG3 -0.23 0.03 0.02 -0.04 1.46 1.24 3k2wA1 LYS 470 HD2 -0.27 0.03 -0.02 -0.04 1.69 1.40 3k2wA1 LYS 470 HD3 -0.23 -0.02 0.01 -0.04 1.68 1.40 3k2wA1 LYS 470 HE2 -0.86 -0.03 0.00 -0.04 2.99 2.07 3k2wA1 LYS 470 HE3 -1.08 0.02 -0.05 -0.04 2.99 1.84 3k2wA1 PHE 471 H -0.25 0.11 -0.06 -0.55 8.34 7.59 3k2wA1 PHE 471 HA -0.16 0.11 0.37 -0.75 4.62 4.19 3k2wA1 PHE 471 HB2 -1.64 0.03 -0.02 -0.04 3.15 1.49 3k2wA1 PHE 471 HB3 -0.74 0.10 -0.05 -0.04 3.06 2.33 3k2wA1 PHE 471 HD2 -0.34 0.04 -0.02 -0.04 7.28 6.92 3k2wA1 PHE 471 HE2 -0.09 -0.00 -0.02 -0.04 7.38 7.23 3k2wA1 PHE 471 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.19 3k2wA1 GLY 472 H 0.16 0.37 -0.41 -0.55 8.43 8.00 3k2wA1 GLY 472 HA2 0.33 0.26 0.38 -0.51 4.01 4.47 3k2wA1 GLY 472 HA3 0.33 -0.15 0.06 -0.51 4.01 3.74 3k2wA1 LEU 473 H 0.18 0.40 -0.40 -0.55 8.37 8.01 3k2wA1 LEU 473 HA 0.37 0.01 0.22 -0.75 4.35 4.20 3k2wA1 LEU 473 HB2 0.20 -0.03 0.04 -0.04 1.64 1.81 3k2wA1 LEU 473 HB3 0.10 0.08 0.09 -0.04 1.64 1.88 3k2wA1 LEU 473 HG 0.09 0.04 -0.21 -0.04 1.64 1.52 3k2wA1 LEU 473 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 3k2wA1 LEU 473 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 3k2wA1 GLU 474 H 0.07 0.40 -0.22 -0.55 8.60 8.30 3k2wA1 GLU 474 HA 0.07 0.03 0.38 -0.75 4.29 4.01 3k2wA1 GLU 474 HB2 -0.00 0.09 0.13 -0.04 2.09 2.26 3k2wA1 GLU 474 HB3 0.07 0.10 0.01 -0.04 1.99 2.13 3k2wA1 GLU 474 HG2 0.04 -0.08 -0.02 -0.04 2.34 2.24 3k2wA1 GLU 474 HG3 0.05 0.05 -0.06 -0.04 2.34 2.33 3k2wA1 GLN 475 H 0.09 0.33 -0.52 -0.55 8.47 7.82 3k2wA1 GLN 475 HA 0.01 0.06 0.41 -0.75 4.36 4.09 3k2wA1 GLN 475 HB2 -0.08 0.24 0.07 -0.04 2.15 2.33 3k2wA1 GLN 475 HB3 -0.14 -0.08 -0.01 -0.04 2.02 1.75 3k2wA1 GLN 475 HG2 0.04 -0.08 0.02 -0.04 2.40 2.35 3k2wA1 GLN 475 HG3 0.08 0.03 0.01 -0.04 2.39 2.47 3k2wA1 GLN 475 HE21 0.29 0.26 -0.24 -0.04 6.97 7.23 3k2wA1 GLN 475 HE22 0.21 0.33 0.03 -0.04 7.69 8.22 3k2wA1 TYR 476 H 0.19 0.45 -0.41 -0.55 8.29 7.98 3k2wA1 TYR 476 HA 0.06 0.05 0.51 -0.75 4.56 4.42 3k2wA1 TYR 476 HB2 0.07 0.21 0.00 -0.04 3.06 3.30 3k2wA1 TYR 476 HB3 0.07 -0.02 0.08 -0.04 2.98 3.07 3k2wA1 TYR 476 HD2 0.07 0.05 -0.06 -0.04 7.15 7.18 3k2wA1 TYR 476 HE2 0.07 -0.08 -0.14 -0.04 6.85 6.66 3k2wA1 LEU 477 H 0.09 0.38 -0.55 -0.55 8.37 7.75 3k2wA1 LEU 477 HA 0.09 0.19 0.91 -0.75 4.35 4.79 3k2wA1 LEU 477 HB2 0.07 0.09 0.07 -0.04 1.64 1.82 3k2wA1 LEU 477 HB3 0.06 -0.03 -0.08 -0.04 1.64 1.55 3k2wA1 LEU 477 HG 0.12 -0.01 -0.40 -0.04 1.64 1.31 3k2wA1 LEU 477 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.77 3k2wA1 LEU 477 HD23 0.05 0.00 -0.21 -0.04 0.89 0.70 3k2wA1 GLU 478 H 0.06 0.61 0.16 -0.55 8.60 8.89 3k2wA1 GLU 478 HA 0.04 0.07 0.72 -0.75 4.29 4.37 3k2wA1 GLU 478 HB2 0.04 0.02 -0.01 -0.04 2.09 2.10 3k2wA1 GLU 478 HB3 0.04 0.10 -0.07 -0.04 1.99 2.02 3k2wA1 GLU 478 HG2 0.03 -0.00 0.01 -0.04 2.34 2.34 3k2wA1 GLU 478 HG3 0.04 0.08 -0.09 -0.04 2.34 2.33 3k2wA1 LYS 479 H 0.04 0.11 0.18 -0.55 8.42 8.20 3k2wA1 LYS 479 HA 0.06 0.40 1.16 -0.75 4.32 5.19 3k2wA1 LYS 479 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 3k2wA1 LYS 479 HB3 0.05 -0.09 -0.01 -0.04 1.79 1.69 3k2wA1 LYS 479 HG2 0.03 -0.09 -0.05 -0.04 1.46 1.31 3k2wA1 LYS 479 HG3 0.04 0.10 -0.06 -0.04 1.46 1.49 3k2wA1 LYS 479 HD2 0.04 0.11 -0.39 -0.04 1.69 1.41 3k2wA1 LYS 479 HD3 0.04 -0.06 -0.10 -0.04 1.68 1.52 3k2wA1 LYS 479 HE2 0.03 -0.08 -0.03 -0.04 2.99 2.87 3k2wA1 LYS 479 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.86 3k2wA1 LYS 480 H 0.09 0.58 0.20 -0.55 8.42 8.73 3k2wA1 LYS 480 HA 0.06 0.12 0.66 -0.75 4.32 4.41 3k2wA1 LYS 480 HB2 0.03 0.10 -0.09 -0.04 1.87 1.87 3k2wA1 LYS 480 HB3 0.05 -0.08 0.04 -0.04 1.79 1.76 3k2wA1 LYS 480 HG2 0.05 0.05 -0.27 -0.04 1.46 1.25 3k2wA1 LYS 480 HG3 0.03 0.02 0.05 -0.04 1.46 1.53 3k2wA1 LYS 480 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.46 3k2wA1 LYS 480 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 3k2wA1 LYS 480 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3k2wA1 LYS 480 HE3 -0.00 0.07 -0.05 -0.04 2.99 2.97 3k2wA1 THR 481 H 0.08 0.18 0.12 -0.55 8.28 8.12 3k2wA1 THR 481 HA 0.08 0.30 0.95 -0.75 4.39 4.96 3k2wA1 THR 481 HB 0.13 -0.03 0.15 -0.04 4.32 4.53 3k2wA1 THR 481 HG23 -0.06 -0.01 -0.11 -0.04 1.22 0.99 3k2wA1 VAL 482 H 0.14 0.77 0.44 -0.55 8.24 9.04 3k2wA1 VAL 482 HA 0.16 0.17 0.93 -0.75 4.13 4.63 3k2wA1 VAL 482 HB 0.20 -0.08 0.10 -0.04 2.12 2.31 3k2wA1 VAL 482 HG13 0.06 0.00 -0.12 -0.04 0.97 0.87 3k2wA1 VAL 482 HG23 0.08 0.04 -0.15 -0.04 0.95 0.88 3k2wA1 TYR 483 H 0.32 0.23 0.12 -0.55 8.29 8.41 3k2wA1 TYR 483 HA 0.10 0.24 1.06 -0.75 4.56 5.20 3k2wA1 TYR 483 HB2 0.05 -0.00 0.19 -0.04 3.06 3.25 3k2wA1 TYR 483 HB3 0.04 -0.01 -0.01 -0.04 2.98 2.96 3k2wA1 TYR 483 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.05 3k2wA1 TYR 483 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 3k2wA1 ILE 484 H 0.20 0.65 0.24 -0.55 8.25 8.78 3k2wA1 ILE 484 HA 0.12 0.18 1.01 -0.75 4.18 4.74 3k2wA1 ILE 484 HB 0.27 -0.05 0.10 -0.04 1.89 2.17 3k2wA1 ILE 484 HG12 0.06 0.06 -0.17 -0.04 1.49 1.41 3k2wA1 ILE 484 HG13 0.18 -0.03 -0.29 -0.04 1.21 1.03 3k2wA1 ILE 484 HG23 0.07 0.00 -0.21 -0.04 0.93 0.75 3k2wA1 ILE 484 HD13 -0.15 0.00 -0.07 -0.04 0.88 0.62 3k2wA1 ASN 485 H 0.08 0.21 0.15 -0.55 8.53 8.41 3k2wA1 ASN 485 HA 0.06 0.16 1.00 -0.75 4.76 5.23 3k2wA1 ASN 485 HB2 0.05 -0.02 0.09 -0.04 2.88 2.96 3k2wA1 ASN 485 HB3 0.04 0.01 0.19 -0.04 2.79 2.99 3k2wA1 ASN 485 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 3k2wA1 ASN 485 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3k2wA1 GLU 486 H 0.04 0.89 0.41 -0.55 8.60 9.39 3k2wA1 GLU 486 HA 0.03 0.14 0.69 -0.75 4.29 4.40 3k2wA1 GLU 486 HB2 0.03 -0.04 0.00 -0.04 2.09 2.04 3k2wA1 GLU 486 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 3k2wA1 GLU 486 HG2 0.06 0.01 -0.19 -0.04 2.34 2.18 3k2wA1 GLU 486 HG3 0.06 0.10 -0.16 -0.04 2.34 2.30 3k2wA1 ALA 487 H 0.03 0.14 0.03 -0.55 8.40 8.06 3k2wA1 ALA 487 HA 0.02 -0.01 0.52 -0.75 4.34 4.11 3k2wA1 ALA 487 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 3k2wA1 GLU 488 H 0.01 0.09 0.11 -0.55 8.60 8.26 3k2wA1 GLU 488 HA 0.01 0.17 0.07 -0.75 4.29 3.79 3k2wA1 GLU 488 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3k2wA1 GLU 488 HB3 0.01 0.01 0.07 -0.04 1.99 2.03 3k2wA1 GLU 488 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 3k2wA1 GLU 488 HG3 0.01 0.07 0.11 -0.04 2.34 2.49