============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 14 1.000 -16.985 2.257 -10.630 -99.200 -91.000 HIS 20 0.900 -23.429 24.477 -16.632 -99.200 -91.000 TRP 25 1.040 -19.629 34.221 -17.151 -99.200 -91.000 TRP6 25 1.020 -19.962 35.225 -19.267 -99.200 -91.000 TYR 33 0.840 -11.647 33.893 -21.761 -99.200 -91.000 HIS 47 0.900 -8.880 35.856 -6.112 -99.200 -91.000 HIS 49 0.900 -18.259 28.474 -6.001 -99.200 -91.000 TYR 64 0.840 -20.346 16.279 -20.006 -99.200 -91.000 TRP 65 1.040 -13.561 21.507 -17.823 -99.200 -91.000 TRP6 65 1.020 -13.276 22.335 -15.627 -99.200 -91.000 TYR 68 0.840 -23.728 31.975 -19.453 -99.200 -91.000 HIS 94 0.900 -3.138 23.668 -15.200 -99.200 -91.000 HIS 126 0.900 -27.159 32.028 -25.720 -99.200 -91.000 TYR 139 0.840 -20.019 15.944 -32.196 -99.200 -91.000 TYR 145 0.840 -23.654 20.085 -21.244 -99.200 -91.000 HIS 150 0.900 -28.298 31.502 -18.979 -99.200 -91.000 TRP 156 1.040 -33.529 27.850 -32.145 -99.200 -91.000 TRP6 156 1.020 -32.682 26.210 -30.668 -99.200 -91.000 PHE 172 1.000 -33.368 26.215 -37.014 -99.200 -91.000 HIS 191 0.900 -30.372 27.907 -17.350 -99.200 -91.000 PHE 210 1.000 -34.128 17.548 -17.534 -99.200 -91.000 HIS 212 0.900 -26.894 24.098 -15.232 -99.200 -91.000 HIS 221 0.900 -36.708 28.845 -9.722 -99.200 -91.000 PHE 244 1.000 -23.971 20.097 -5.451 -99.200 -91.000 PHE 248 1.000 -32.126 27.882 -9.717 -99.200 -91.000 TRP 256 1.040 -33.801 36.199 1.629 -99.200 -91.000 TRP6 256 1.020 -32.176 36.936 0.078 -99.200 -91.000 HIS 267 0.900 -37.537 49.754 -2.314 -99.200 -91.000 PHE 269 1.000 -33.703 50.885 -8.315 -99.200 -91.000 HIS 270 0.900 -35.479 43.263 -14.814 -99.200 -91.000 HIS 271 0.900 -35.957 39.819 -11.941 -99.200 -91.000 HIS 282 0.900 -30.562 41.742 -2.581 -99.200 -91.000 PHE 285 1.000 -35.740 40.947 1.201 -99.200 -91.000 HIS 302 0.900 -34.310 19.642 -4.558 -99.200 -91.000 HIS 305 0.900 -40.096 13.546 -5.542 -99.200 -91.000 HIS 314 0.900 -33.061 6.308 -16.333 -99.200 -91.000 TYR 321 0.840 -19.376 23.330 -6.451 -99.200 -91.000 PHE 326 1.000 -25.086 34.484 -2.464 -99.200 -91.000 TYR 337 0.840 -18.650 17.538 -6.614 -99.200 -91.000 TRP 349 1.040 -29.326 7.443 -1.780 -99.200 -91.000 TRP6 349 1.020 -29.358 8.180 -4.027 -99.200 -91.000 TRP 359 1.040 -17.221 6.374 -14.439 -99.200 -91.000 TRP6 359 1.020 -15.673 8.071 -14.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k5xA1 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.88 3k5xA1 MET 1 HB2 0.01 -0.14 0.05 -0.04 2.15 2.03 3k5xA1 MET 1 HB3 0.01 0.03 0.03 -0.04 2.03 2.05 3k5xA1 MET 1 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 3k5xA1 MET 1 HG3 0.01 0.08 -0.26 -0.04 2.56 2.35 3k5xA1 MET 1 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 3k5xA1 THR 2 H 0.01 0.03 0.11 -0.55 8.28 7.88 3k5xA1 THR 2 HA 0.01 0.21 0.52 -0.75 4.39 4.37 3k5xA1 THR 2 HB 0.00 -0.05 0.19 -0.04 4.32 4.41 3k5xA1 THR 2 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 3k5xA1 SER 3 H 0.01 0.19 0.19 -0.55 8.46 8.30 3k5xA1 SER 3 HA 0.01 0.18 0.44 -0.75 4.49 4.36 3k5xA1 SER 3 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 3k5xA1 SER 3 HB3 0.01 0.10 0.12 -0.04 3.93 4.12 3k5xA1 LEU 4 H 0.00 0.06 -0.13 -0.55 8.37 7.75 3k5xA1 LEU 4 HA 0.00 0.15 0.44 -0.75 4.35 4.20 3k5xA1 LEU 4 HB2 -0.00 0.01 0.07 -0.04 1.64 1.67 3k5xA1 LEU 4 HB3 0.00 -0.05 0.05 -0.04 1.64 1.61 3k5xA1 LEU 4 HG 0.00 0.05 -0.20 -0.04 1.64 1.45 3k5xA1 LEU 4 HD13 0.00 0.01 -0.08 -0.04 0.93 0.83 3k5xA1 LEU 4 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 3k5xA1 GLU 5 H 0.01 0.00 -0.26 -0.55 8.60 7.80 3k5xA1 GLU 5 HA 0.01 0.10 0.40 -0.75 4.29 4.04 3k5xA1 GLU 5 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 3k5xA1 GLU 5 HB3 0.01 0.09 -0.01 -0.04 1.99 2.03 3k5xA1 GLU 5 HG2 0.00 0.08 0.03 -0.04 2.34 2.42 3k5xA1 GLU 5 HG3 0.00 -0.09 0.03 -0.04 2.34 2.24 3k5xA1 LYS 6 H 0.01 0.48 -0.28 -0.55 8.42 8.09 3k5xA1 LYS 6 HA 0.02 0.05 0.39 -0.75 4.32 4.02 3k5xA1 LYS 6 HB2 0.02 0.10 0.01 -0.04 1.87 1.96 3k5xA1 LYS 6 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 3k5xA1 LYS 6 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 3k5xA1 LYS 6 HG3 0.03 -0.04 -0.16 -0.04 1.46 1.26 3k5xA1 LYS 6 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 3k5xA1 LYS 6 HD3 0.02 0.05 -0.02 -0.04 1.68 1.70 3k5xA1 LYS 6 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3k5xA1 LYS 6 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 3k5xA1 ALA 7 H 0.02 0.50 -0.23 -0.55 8.40 8.15 3k5xA1 ALA 7 HA 0.03 0.00 0.34 -0.75 4.34 3.96 3k5xA1 ALA 7 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3k5xA1 ARG 8 H 0.02 0.45 -0.22 -0.55 8.46 8.15 3k5xA1 ARG 8 HA 0.02 0.06 0.39 -0.75 4.34 4.06 3k5xA1 ARG 8 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 3k5xA1 ARG 8 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 3k5xA1 ARG 8 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 3k5xA1 ARG 8 HG3 0.01 0.17 0.07 -0.04 1.67 1.88 3k5xA1 ARG 8 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3k5xA1 ARG 8 HD3 0.01 0.06 0.02 -0.04 3.22 3.26 3k5xA1 GLU 9 H 0.01 0.37 -0.24 -0.55 8.60 8.20 3k5xA1 GLU 9 HA -0.00 0.05 0.43 -0.75 4.29 4.01 3k5xA1 GLU 9 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 3k5xA1 GLU 9 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 3k5xA1 GLU 9 HG2 0.00 -0.02 0.03 -0.04 2.34 2.30 3k5xA1 GLU 9 HG3 0.01 0.17 0.06 -0.04 2.34 2.54 3k5xA1 LEU 10 H 0.03 0.57 -0.11 -0.55 8.37 8.32 3k5xA1 LEU 10 HA 0.06 -0.01 0.42 -0.75 4.35 4.08 3k5xA1 LEU 10 HB2 0.06 0.12 0.12 -0.04 1.64 1.90 3k5xA1 LEU 10 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 3k5xA1 LEU 10 HG 0.05 0.23 0.03 -0.04 1.64 1.91 3k5xA1 LEU 10 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.86 3k5xA1 LEU 10 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.89 3k5xA1 LEU 11 H 0.03 0.50 -0.21 -0.55 8.37 8.15 3k5xA1 LEU 11 HA 0.06 0.19 0.24 -0.75 4.35 4.09 3k5xA1 LEU 11 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 3k5xA1 LEU 11 HB3 0.02 -0.00 0.05 -0.04 1.64 1.67 3k5xA1 LEU 11 HG 0.06 0.06 0.02 -0.04 1.64 1.73 3k5xA1 LEU 11 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 3k5xA1 LEU 11 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 3k5xA1 ARG 12 H -0.01 0.32 -0.42 -0.55 8.46 7.80 3k5xA1 ARG 12 HA -0.07 0.06 0.43 -0.75 4.34 4.00 3k5xA1 ARG 12 HB2 -0.04 0.12 0.16 -0.04 1.90 2.10 3k5xA1 ARG 12 HB3 -0.07 -0.05 0.01 -0.04 1.80 1.65 3k5xA1 ARG 12 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 3k5xA1 ARG 12 HG3 -0.02 0.20 0.04 -0.04 1.67 1.85 3k5xA1 ARG 12 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.13 3k5xA1 ARG 12 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 3k5xA1 GLU 13 H -0.07 0.23 -0.37 -0.55 8.60 7.84 3k5xA1 GLU 13 HA -0.32 0.10 0.64 -0.75 4.29 3.96 3k5xA1 GLU 13 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 3k5xA1 GLU 13 HB3 -0.27 -0.08 0.02 -0.04 1.99 1.62 3k5xA1 GLU 13 HG2 -0.05 0.16 0.03 -0.04 2.34 2.44 3k5xA1 GLU 13 HG3 -0.01 -0.10 0.00 -0.04 2.34 2.19 3k5xA1 PHE 14 H 0.01 0.55 -0.02 -0.55 8.34 8.33 3k5xA1 PHE 14 HA -0.35 0.16 0.79 -0.75 4.62 4.47 3k5xA1 PHE 14 HB2 0.01 -0.04 0.17 -0.04 3.15 3.26 3k5xA1 PHE 14 HB3 0.10 -0.05 0.18 -0.04 3.06 3.25 3k5xA1 PHE 14 HD2 -0.10 -0.01 -0.02 -0.04 7.28 7.11 3k5xA1 PHE 14 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.26 3k5xA1 PHE 14 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 3k5xA1 PRO 15 HA 0.05 0.07 0.61 -0.51 4.44 4.66 3k5xA1 PRO 15 HB2 0.05 -0.15 0.01 -0.04 2.28 2.15 3k5xA1 PRO 15 HB3 -0.05 0.16 0.01 -0.04 2.02 2.09 3k5xA1 PRO 15 HG2 -0.08 -0.10 -0.09 -0.04 2.03 1.72 3k5xA1 PRO 15 HG3 -0.28 0.08 -0.03 -0.04 2.03 1.77 3k5xA1 PRO 15 HD2 -0.76 0.02 0.06 -0.04 3.68 2.97 3k5xA1 PRO 15 HD3 -0.36 0.28 -0.33 -0.04 3.65 3.20 3k5xA1 VAL 16 H 0.01 0.69 0.40 -0.55 8.24 8.79 3k5xA1 VAL 16 HA 0.09 0.12 0.61 -0.75 4.13 4.19 3k5xA1 VAL 16 HB -0.32 -0.04 0.09 -0.04 2.12 1.81 3k5xA1 VAL 16 HG13 -0.33 -0.04 -0.23 -0.04 0.97 0.33 3k5xA1 VAL 16 HG23 -0.12 0.01 0.02 -0.04 0.95 0.81 3k5xA1 VAL 17 H 0.06 0.66 0.35 -0.55 8.24 8.76 3k5xA1 VAL 17 HA -0.01 0.12 0.86 -0.75 4.13 4.34 3k5xA1 VAL 17 HB -0.06 0.07 0.32 -0.04 2.12 2.42 3k5xA1 VAL 17 HG13 -0.03 -0.05 -0.19 -0.04 0.97 0.66 3k5xA1 VAL 17 HG23 -0.39 0.02 0.02 -0.04 0.95 0.57 3k5xA1 ASP 18 H -0.08 0.56 0.21 -0.55 8.40 8.54 3k5xA1 ASP 18 HA -0.01 0.34 0.90 -0.75 4.63 5.10 3k5xA1 ASP 18 HB2 -0.12 0.06 0.07 -0.04 2.71 2.67 3k5xA1 ASP 18 HB3 -0.10 -0.01 0.16 -0.04 2.70 2.70 3k5xA1 GLY 19 H 0.03 0.58 0.58 -0.55 8.43 9.08 3k5xA1 GLY 19 HA2 0.14 0.09 0.42 -0.51 4.01 4.15 3k5xA1 GLY 19 HA3 0.01 0.10 0.40 -0.51 4.01 4.02 3k5xA1 HIS 20 H 0.07 -0.04 -0.16 -0.55 8.41 7.74 3k5xA1 HIS 20 HA 0.09 0.23 0.56 -0.75 4.63 4.76 3k5xA1 HIS 20 HB2 -0.03 0.15 -0.52 -0.04 3.26 2.82 3k5xA1 HIS 20 HB3 -0.24 -0.10 -0.07 -0.04 3.20 2.75 3k5xA1 HIS 20 HD2 -0.38 -0.08 -0.21 -0.04 6.97 6.25 3k5xA1 HIS 20 HE1 0.15 -0.05 -0.11 -0.04 7.75 7.69 3k5xA1 ASN 21 H -0.15 0.51 0.22 -0.55 8.53 8.57 3k5xA1 ASN 21 HA 0.06 0.13 0.83 -0.75 4.76 5.02 3k5xA1 ASN 21 HB2 -0.06 -0.01 -0.08 -0.04 2.88 2.69 3k5xA1 ASN 21 HB3 -0.16 0.09 0.09 -0.04 2.79 2.76 3k5xA1 ASN 21 HD21 0.28 -0.06 -0.13 -0.04 7.03 7.08 3k5xA1 ASN 21 HD22 0.16 0.02 -0.05 -0.04 7.74 7.82 3k5xA1 ASP 22 H 0.12 0.64 0.01 -0.55 8.40 8.61 3k5xA1 ASP 22 HA 0.12 0.17 0.81 -0.75 4.63 4.98 3k5xA1 ASP 22 HB2 0.13 0.05 -0.40 -0.04 2.71 2.45 3k5xA1 ASP 22 HB3 0.23 0.00 0.14 -0.04 2.70 3.02 3k5xA1 LEU 23 H 0.36 0.13 -0.42 -0.55 8.37 7.90 3k5xA1 LEU 23 HA 0.18 0.01 0.36 -0.75 4.35 4.15 3k5xA1 LEU 23 HB2 0.36 -0.07 0.01 -0.04 1.64 1.90 3k5xA1 LEU 23 HB3 0.25 0.10 0.01 -0.04 1.64 1.96 3k5xA1 LEU 23 HG -0.04 0.02 -0.28 -0.04 1.64 1.31 3k5xA1 LEU 23 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 3k5xA1 LEU 23 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.56 3k5xA1 PRO 24 HA 0.12 0.05 0.41 -0.51 4.44 4.51 3k5xA1 PRO 24 HB2 0.24 0.08 0.11 -0.04 2.28 2.67 3k5xA1 PRO 24 HB3 0.14 0.07 0.09 -0.04 2.02 2.27 3k5xA1 PRO 24 HG2 0.17 0.20 -0.02 -0.04 2.03 2.34 3k5xA1 PRO 24 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 3k5xA1 PRO 24 HD2 0.26 0.11 0.03 -0.04 3.68 4.04 3k5xA1 PRO 24 HD3 0.31 0.01 0.06 -0.04 3.65 3.98 3k5xA1 TRP 25 H 0.39 0.20 -0.16 -0.55 7.97 7.86 3k5xA1 TRP 25 HA 0.09 0.05 0.43 -0.75 4.62 4.45 3k5xA1 TRP 25 HB2 0.25 0.01 0.06 -0.04 3.23 3.51 3k5xA1 TRP 25 HB3 0.13 0.14 0.12 -0.04 3.23 3.57 3k5xA1 TRP 25 HD1 0.08 0.09 -0.15 -0.04 7.22 7.20 3k5xA1 TRP 25 HE1 0.10 0.02 -0.05 -0.04 10.20 10.23 3k5xA1 TRP 25 HE3 0.09 0.21 0.01 -0.04 7.59 7.86 3k5xA1 TRP 25 HZ2 0.08 0.02 -0.02 -0.04 7.44 7.48 3k5xA1 TRP 25 HZ3 -0.07 -0.00 0.06 -0.04 7.13 7.08 3k5xA1 TRP 25 HH2 -0.02 -0.03 0.02 -0.04 7.19 7.11 3k5xA1 ALA 26 H 0.21 0.50 -0.13 -0.55 8.40 8.44 3k5xA1 ALA 26 HA -0.01 0.03 0.43 -0.75 4.34 4.04 3k5xA1 ALA 26 HB3 0.08 0.06 0.13 -0.04 1.41 1.64 3k5xA1 LEU 27 H 0.01 0.60 -0.16 -0.55 8.37 8.27 3k5xA1 LEU 27 HA -0.09 0.02 0.42 -0.75 4.35 3.95 3k5xA1 LEU 27 HB2 0.07 0.17 0.12 -0.04 1.64 1.97 3k5xA1 LEU 27 HB3 0.03 -0.13 -0.06 -0.04 1.64 1.44 3k5xA1 LEU 27 HG 0.01 0.10 0.01 -0.04 1.64 1.72 3k5xA1 LEU 27 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3k5xA1 LEU 27 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 3k5xA1 ARG 28 H -0.28 0.54 -0.18 -0.55 8.46 7.98 3k5xA1 ARG 28 HA -1.23 -0.07 0.41 -0.75 4.34 2.70 3k5xA1 ARG 28 HB2 -0.52 0.05 0.09 -0.04 1.90 1.47 3k5xA1 ARG 28 HB3 -0.78 0.13 0.21 -0.04 1.80 1.32 3k5xA1 ARG 28 HG2 -0.68 0.01 -0.20 -0.04 1.67 0.76 3k5xA1 ARG 28 HG3 -0.71 -0.02 -0.01 -0.04 1.67 0.89 3k5xA1 ARG 28 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 3k5xA1 ARG 28 HD3 -1.17 -0.01 -0.01 -0.04 3.22 1.99 3k5xA1 GLU 29 H -0.59 0.61 -0.05 -0.55 8.60 8.02 3k5xA1 GLU 29 HA -0.40 0.06 0.50 -0.75 4.29 3.70 3k5xA1 GLU 29 HB2 -0.31 0.05 0.13 -0.04 2.09 1.92 3k5xA1 GLU 29 HB3 -0.22 -0.02 0.02 -0.04 1.99 1.72 3k5xA1 GLU 29 HG2 -1.64 0.18 0.09 -0.04 2.34 0.93 3k5xA1 GLU 29 HG3 -0.40 -0.05 -0.01 -0.04 2.34 1.84 3k5xA1 GLN 30 H -0.21 0.62 -0.01 -0.55 8.47 8.31 3k5xA1 GLN 30 HA -0.12 0.09 0.54 -0.75 4.36 4.11 3k5xA1 GLN 30 HB2 -0.12 0.07 0.15 -0.04 2.15 2.21 3k5xA1 GLN 30 HB3 -0.13 -0.03 -0.04 -0.04 2.02 1.78 3k5xA1 GLN 30 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.31 3k5xA1 GLN 30 HG3 -0.08 -0.00 0.09 -0.04 2.39 2.35 3k5xA1 GLN 30 HE21 0.00 0.26 0.03 -0.04 6.97 7.23 3k5xA1 GLN 30 HE22 -0.02 -0.08 0.05 -0.04 7.69 7.60 3k5xA1 VAL 31 H -0.19 0.34 -0.05 -0.55 8.24 7.79 3k5xA1 VAL 31 HA -0.12 0.26 0.85 -0.75 4.13 4.37 3k5xA1 VAL 31 HB -0.08 -0.05 0.15 -0.04 2.12 2.10 3k5xA1 VAL 31 HG13 -0.12 0.00 -0.27 -0.04 0.97 0.54 3k5xA1 VAL 31 HG23 -0.09 -0.05 -0.15 -0.04 0.95 0.62 3k5xA1 ARG 32 H -0.27 0.31 -0.17 -0.55 8.46 7.77 3k5xA1 ARG 32 HA -0.47 0.19 0.46 -0.75 4.34 3.77 3k5xA1 ARG 32 HB2 -0.16 0.02 -0.06 -0.04 1.90 1.66 3k5xA1 ARG 32 HB3 -0.10 0.05 0.05 -0.04 1.80 1.76 3k5xA1 ARG 32 HG2 -0.07 -0.03 0.11 -0.04 1.67 1.64 3k5xA1 ARG 32 HG3 -0.18 0.01 0.07 -0.04 1.67 1.53 3k5xA1 ARG 32 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.11 3k5xA1 ARG 32 HD3 -0.07 0.00 0.00 -0.04 3.22 3.11 3k5xA1 TYR 33 H -0.30 0.43 -0.32 -0.55 8.29 7.54 3k5xA1 TYR 33 HA -0.07 -0.04 0.07 -0.75 4.56 3.76 3k5xA1 TYR 33 HB2 -0.06 0.26 0.01 -0.04 3.06 3.22 3k5xA1 TYR 33 HB3 -0.06 -0.06 0.14 -0.04 2.98 2.96 3k5xA1 TYR 33 HD2 -0.07 0.02 -0.14 -0.04 7.15 6.92 3k5xA1 TYR 33 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 3k5xA1 ASP 34 H -0.03 0.45 -0.50 -0.55 8.40 7.77 3k5xA1 ASP 34 HA 0.00 0.09 0.58 -0.75 4.63 4.55 3k5xA1 ASP 34 HB2 -0.03 0.19 0.11 -0.04 2.71 2.93 3k5xA1 ASP 34 HB3 -0.04 -0.01 0.21 -0.04 2.70 2.81 3k5xA1 LEU 35 H 0.01 0.49 0.01 -0.55 8.37 8.33 3k5xA1 LEU 35 HA 0.00 0.05 0.14 -0.75 4.35 3.79 3k5xA1 LEU 35 HB2 -0.02 0.02 0.01 -0.04 1.64 1.62 3k5xA1 LEU 35 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 3k5xA1 LEU 35 HG 0.00 0.26 0.05 -0.04 1.64 1.91 3k5xA1 LEU 35 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.78 3k5xA1 LEU 35 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 3k5xA1 ASP 36 H -0.01 0.13 -0.30 -0.55 8.40 7.67 3k5xA1 ASP 36 HA 0.00 0.07 0.43 -0.75 4.63 4.38 3k5xA1 ASP 36 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.67 3k5xA1 ASP 36 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 3k5xA1 ALA 37 H -0.02 0.39 -0.33 -0.55 8.40 7.89 3k5xA1 ALA 37 HA -0.03 0.08 0.49 -0.75 4.34 4.13 3k5xA1 ALA 37 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 3k5xA1 ARG 38 H -0.01 0.27 -0.56 -0.55 8.46 7.59 3k5xA1 ARG 38 HA -0.00 0.16 0.59 -0.75 4.34 4.34 3k5xA1 ARG 38 HB2 -0.02 -0.02 -0.05 -0.04 1.90 1.76 3k5xA1 ARG 38 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 3k5xA1 ARG 38 HG2 -0.10 0.01 -0.58 -0.04 1.67 0.96 3k5xA1 ARG 38 HG3 -0.08 -0.06 -0.16 -0.04 1.67 1.34 3k5xA1 ARG 38 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.03 3k5xA1 ARG 38 HD3 -0.09 0.15 0.06 -0.04 3.22 3.30 3k5xA1 ASP 39 H 0.02 0.24 -0.22 -0.55 8.40 7.89 3k5xA1 ASP 39 HA 0.06 0.07 0.41 -0.75 4.63 4.42 3k5xA1 ASP 39 HB2 0.03 0.17 0.16 -0.04 2.71 3.03 3k5xA1 ASP 39 HB3 0.03 -0.06 0.11 -0.04 2.70 2.75 3k5xA1 ILE 40 H 0.02 0.19 0.24 -0.55 8.25 8.15 3k5xA1 ILE 40 HA -0.02 0.22 0.58 -0.75 4.18 4.19 3k5xA1 ILE 40 HB -0.09 -0.31 0.24 -0.04 1.89 1.70 3k5xA1 ILE 40 HG12 -0.11 0.05 0.10 -0.04 1.49 1.49 3k5xA1 ILE 40 HG13 -0.63 0.02 -0.12 -0.04 1.21 0.44 3k5xA1 ILE 40 HG23 -0.02 0.08 0.06 -0.04 0.93 1.00 3k5xA1 ILE 40 HD13 -0.17 0.01 -0.06 -0.04 0.88 0.62 3k5xA1 ALA 41 H 0.00 0.08 -0.52 -0.55 8.40 7.41 3k5xA1 ALA 41 HA -0.09 0.07 0.61 -0.75 4.34 4.19 3k5xA1 ALA 41 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 3k5xA1 ALA 42 H -0.00 0.39 -0.32 -0.55 8.40 7.92 3k5xA1 ALA 42 HA 0.01 0.16 0.78 -0.75 4.34 4.54 3k5xA1 ALA 42 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 3k5xA1 ASP 43 H 0.01 0.16 0.09 -0.55 8.40 8.12 3k5xA1 ASP 43 HA 0.01 -0.02 0.50 -0.75 4.63 4.37 3k5xA1 ASP 43 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 3k5xA1 ASP 43 HB3 0.00 0.06 0.18 -0.04 2.70 2.90 3k5xA1 GLN 44 H 0.02 0.15 0.13 -0.55 8.47 8.23 3k5xA1 GLN 44 HA 0.06 0.25 0.84 -0.75 4.36 4.76 3k5xA1 GLN 44 HB2 0.04 0.07 0.02 -0.04 2.15 2.23 3k5xA1 GLN 44 HB3 0.08 -0.08 0.15 -0.04 2.02 2.12 3k5xA1 GLN 44 HG2 0.03 0.17 -0.28 -0.04 2.40 2.27 3k5xA1 GLN 44 HG3 0.03 0.09 -0.24 -0.04 2.39 2.23 3k5xA1 GLN 44 HE21 0.05 -0.00 -0.23 -0.04 6.97 6.75 3k5xA1 GLN 44 HE22 0.03 0.30 -0.35 -0.04 7.69 7.62 3k5xA1 SER 45 H -0.00 0.08 -0.23 -0.55 8.46 7.76 3k5xA1 SER 45 HA 0.01 0.22 0.32 -0.75 4.49 4.29 3k5xA1 SER 45 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.87 3k5xA1 SER 45 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 3k5xA1 ALA 46 H -0.12 0.05 -0.44 -0.55 8.40 7.35 3k5xA1 ALA 46 HA -0.15 0.13 0.49 -0.75 4.34 4.06 3k5xA1 ALA 46 HB3 -0.37 0.00 0.02 -0.04 1.41 1.03 3k5xA1 HIS 47 H -0.08 0.32 -0.17 -0.55 8.41 7.93 3k5xA1 HIS 47 HA -0.03 0.25 1.04 -0.75 4.63 5.13 3k5xA1 HIS 47 HB2 -0.02 0.00 0.02 -0.04 3.26 3.22 3k5xA1 HIS 47 HB3 -0.03 -0.01 0.02 -0.04 3.20 3.14 3k5xA1 HIS 47 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.90 3k5xA1 HIS 47 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 3k5xA1 LEU 48 H 0.04 0.63 0.21 -0.55 8.37 8.70 3k5xA1 LEU 48 HA -0.05 0.21 0.98 -0.75 4.35 4.74 3k5xA1 LEU 48 HB2 0.06 0.12 0.02 -0.04 1.64 1.80 3k5xA1 LEU 48 HB3 0.07 -0.28 0.13 -0.04 1.64 1.51 3k5xA1 LEU 48 HG 0.07 -0.03 -0.40 -0.04 1.64 1.24 3k5xA1 LEU 48 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3k5xA1 LEU 48 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 3k5xA1 HIS 49 H 0.04 0.12 0.17 -0.55 8.41 8.20 3k5xA1 HIS 49 HA 0.01 0.23 0.60 -0.75 4.63 4.71 3k5xA1 HIS 49 HB2 0.16 -0.09 0.09 -0.04 3.26 3.39 3k5xA1 HIS 49 HB3 0.01 -0.12 0.10 -0.04 3.20 3.14 3k5xA1 HIS 49 HD2 0.07 0.10 0.06 -0.04 6.97 7.15 3k5xA1 HIS 49 HE1 0.07 0.34 -0.01 -0.04 7.75 8.10 3k5xA1 THR 50 H 0.13 0.09 -0.15 -0.55 8.28 7.80 3k5xA1 THR 50 HA 0.07 0.17 1.10 -0.75 4.39 4.98 3k5xA1 THR 50 HB 0.20 0.03 -0.03 -0.04 4.32 4.48 3k5xA1 THR 50 HG23 0.31 0.03 -0.15 -0.04 1.22 1.37 3k5xA1 ASP 51 H 0.07 0.31 0.20 -0.55 8.40 8.44 3k5xA1 ASP 51 HA 0.02 0.15 0.39 -0.75 4.63 4.43 3k5xA1 ASP 51 HB2 -0.00 0.30 0.28 -0.04 2.71 3.24 3k5xA1 ASP 51 HB3 0.02 0.16 0.18 -0.04 2.70 3.02 3k5xA1 LEU 52 H -0.05 0.71 0.28 -0.55 8.37 8.77 3k5xA1 LEU 52 HA 0.04 0.07 0.43 -0.75 4.35 4.13 3k5xA1 LEU 52 HB2 -0.07 0.08 0.18 -0.04 1.64 1.79 3k5xA1 LEU 52 HB3 -0.03 0.07 0.03 -0.04 1.64 1.67 3k5xA1 LEU 52 HG -0.22 -0.06 -0.01 -0.04 1.64 1.31 3k5xA1 LEU 52 HD13 -0.40 0.01 -0.08 -0.04 0.93 0.42 3k5xA1 LEU 52 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 3k5xA1 ALA 53 H -0.00 0.19 -0.11 -0.55 8.40 7.93 3k5xA1 ALA 53 HA 0.01 0.17 0.41 -0.75 4.34 4.18 3k5xA1 ALA 53 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 3k5xA1 ARG 54 H 0.02 0.08 -0.28 -0.55 8.46 7.72 3k5xA1 ARG 54 HA 0.01 0.11 0.46 -0.75 4.34 4.16 3k5xA1 ARG 54 HB2 0.01 -0.01 0.03 -0.04 1.90 1.90 3k5xA1 ARG 54 HB3 -0.01 -0.09 -0.07 -0.04 1.80 1.59 3k5xA1 ARG 54 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 3k5xA1 ARG 54 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 3k5xA1 ARG 54 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 3k5xA1 ARG 54 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.14 3k5xA1 LEU 55 H 0.05 0.42 -0.20 -0.55 8.37 8.10 3k5xA1 LEU 55 HA 0.08 0.02 0.40 -0.75 4.35 4.10 3k5xA1 LEU 55 HB2 0.08 0.15 0.15 -0.04 1.64 1.98 3k5xA1 LEU 55 HB3 0.07 0.11 -0.02 -0.04 1.64 1.76 3k5xA1 LEU 55 HG 0.13 -0.09 0.01 -0.04 1.64 1.65 3k5xA1 LEU 55 HD13 0.29 -0.00 -0.15 -0.04 0.93 1.04 3k5xA1 LEU 55 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 3k5xA1 ARG 56 H 0.03 0.40 -0.19 -0.55 8.46 8.15 3k5xA1 ARG 56 HA 0.02 0.16 0.46 -0.75 4.34 4.22 3k5xA1 ARG 56 HB2 0.02 0.06 0.13 -0.04 1.90 2.06 3k5xA1 ARG 56 HB3 0.02 0.02 0.17 -0.04 1.80 1.96 3k5xA1 ARG 56 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.43 3k5xA1 ARG 56 HG3 0.01 0.07 0.04 -0.04 1.67 1.74 3k5xA1 ARG 56 HD2 0.01 -0.08 0.00 -0.04 3.22 3.11 3k5xA1 ARG 56 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 3k5xA1 SER 57 H 0.03 0.44 -0.06 -0.55 8.46 8.32 3k5xA1 SER 57 HA 0.02 0.05 0.43 -0.75 4.49 4.23 3k5xA1 SER 57 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 3k5xA1 SER 57 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 3k5xA1 GLY 58 H 0.06 0.37 -0.42 -0.55 8.43 7.89 3k5xA1 GLY 58 HA2 0.13 0.08 0.48 -0.51 4.01 4.18 3k5xA1 GLY 58 HA3 0.21 0.20 0.47 -0.51 4.01 4.38 3k5xA1 GLY 59 H 0.05 0.39 -0.44 -0.55 8.43 7.88 3k5xA1 GLY 59 HA2 0.01 0.14 0.23 -0.51 4.01 3.88 3k5xA1 GLY 59 HA3 0.03 -0.00 0.47 -0.51 4.01 4.00 3k5xA1 VAL 60 H 0.01 0.49 0.03 -0.55 8.24 8.22 3k5xA1 VAL 60 HA -0.12 0.04 0.75 -0.75 4.13 4.04 3k5xA1 VAL 60 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 3k5xA1 VAL 60 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.65 3k5xA1 VAL 60 HG23 -0.15 -0.03 -0.01 -0.04 0.95 0.71 3k5xA1 GLY 61 H 0.08 0.52 0.27 -0.55 8.43 8.76 3k5xA1 GLY 61 HA2 0.06 0.19 0.73 -0.51 4.01 4.48 3k5xA1 GLY 61 HA3 0.14 0.05 0.22 -0.51 4.01 3.91 3k5xA1 ALA 62 H 0.07 0.43 0.27 -0.55 8.40 8.63 3k5xA1 ALA 62 HA 0.02 0.24 0.70 -0.75 4.34 4.55 3k5xA1 ALA 62 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 3k5xA1 GLN 63 H -0.21 0.87 0.29 -0.55 8.47 8.87 3k5xA1 GLN 63 HA -0.30 0.14 1.00 -0.75 4.36 4.45 3k5xA1 GLN 63 HB2 -0.52 0.00 -0.20 -0.04 2.15 1.39 3k5xA1 GLN 63 HB3 -0.98 0.05 0.01 -0.04 2.02 1.06 3k5xA1 GLN 63 HG2 -2.68 -0.07 -0.16 -0.04 2.40 -0.55 3k5xA1 GLN 63 HG3 -1.52 0.03 -0.65 -0.04 2.39 0.21 3k5xA1 GLN 63 HE21 -0.12 -0.26 -0.26 -0.04 6.97 6.28 3k5xA1 GLN 63 HE22 -0.29 0.39 -0.18 -0.04 7.69 7.58 3k5xA1 TYR 64 H -0.05 0.62 0.11 -0.55 8.29 8.42 3k5xA1 TYR 64 HA -0.11 0.07 0.49 -0.75 4.56 4.26 3k5xA1 TYR 64 HB2 0.07 0.03 0.04 -0.04 3.06 3.16 3k5xA1 TYR 64 HB3 0.14 -0.04 -0.19 -0.04 2.98 2.84 3k5xA1 TYR 64 HD2 -0.03 0.03 -0.29 -0.04 7.15 6.83 3k5xA1 TYR 64 HE2 0.04 0.03 -0.15 -0.04 6.85 6.73 3k5xA1 TRP 65 H 0.06 0.89 0.17 -0.55 7.97 8.54 3k5xA1 TRP 65 HA 0.01 -0.00 0.70 -0.75 4.62 4.58 3k5xA1 TRP 65 HB2 -0.01 0.11 0.20 -0.04 3.23 3.48 3k5xA1 TRP 65 HB3 0.02 -0.03 0.03 -0.04 3.23 3.21 3k5xA1 TRP 65 HD1 -0.02 0.16 0.02 -0.04 7.22 7.34 3k5xA1 TRP 65 HE1 0.00 0.05 -0.03 -0.04 10.20 10.17 3k5xA1 TRP 65 HE3 0.04 -0.00 0.01 -0.04 7.59 7.59 3k5xA1 TRP 65 HZ2 0.02 0.08 -0.12 -0.04 7.44 7.37 3k5xA1 TRP 65 HZ3 0.06 -0.15 -0.09 -0.04 7.13 6.92 3k5xA1 TRP 65 HH2 0.04 -0.05 -0.13 -0.04 7.19 7.01 3k5xA1 SER 66 H 0.09 0.55 0.35 -0.55 8.46 8.90 3k5xA1 SER 66 HA 0.01 0.25 0.63 -0.75 4.49 4.63 3k5xA1 SER 66 HB2 -0.77 -0.01 -0.02 -0.04 3.95 3.10 3k5xA1 SER 66 HB3 -0.16 0.02 0.03 -0.04 3.93 3.78 3k5xA1 VAL 67 H 0.07 0.60 0.27 -0.55 8.24 8.63 3k5xA1 VAL 67 HA 0.15 0.21 0.84 -0.75 4.13 4.58 3k5xA1 VAL 67 HB 0.06 0.02 0.13 -0.04 2.12 2.30 3k5xA1 VAL 67 HG13 0.06 0.05 -0.28 -0.04 0.97 0.76 3k5xA1 VAL 67 HG23 0.02 0.01 -0.17 -0.04 0.95 0.76 3k5xA1 TYR 68 H 0.24 0.03 -0.32 -0.55 8.29 7.69 3k5xA1 TYR 68 HA -0.02 -0.08 0.46 -0.75 4.56 4.16 3k5xA1 TYR 68 HB2 0.01 -0.03 0.09 -0.04 3.06 3.09 3k5xA1 TYR 68 HB3 -0.03 -0.01 0.01 -0.04 2.98 2.91 3k5xA1 TYR 68 HD2 -0.61 0.05 -0.06 -0.04 7.15 6.49 3k5xA1 TYR 68 HE2 -1.89 -0.05 -0.06 -0.04 6.85 4.80 3k5xA1 VAL 69 H -0.66 0.30 0.23 -0.55 8.24 7.56 3k5xA1 VAL 69 HA -0.40 0.15 0.60 -0.75 4.13 3.72 3k5xA1 VAL 69 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 3k5xA1 VAL 69 HG13 0.08 0.05 -0.39 -0.04 0.97 0.67 3k5xA1 VAL 69 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.72 3k5xA1 ARG 70 H -0.28 0.18 0.09 -0.55 8.46 7.89 3k5xA1 ARG 70 HA -0.44 0.03 0.52 -0.75 4.34 3.70 3k5xA1 ARG 70 HB2 0.04 0.08 0.10 -0.04 1.90 2.07 3k5xA1 ARG 70 HB3 -0.03 -0.14 0.01 -0.04 1.80 1.59 3k5xA1 ARG 70 HG2 -0.05 0.00 0.03 -0.04 1.67 1.61 3k5xA1 ARG 70 HG3 -0.32 0.01 0.02 -0.04 1.67 1.35 3k5xA1 ARG 70 HD2 0.40 0.06 -0.01 -0.04 3.22 3.63 3k5xA1 ARG 70 HD3 0.36 0.04 -0.01 -0.04 3.22 3.57 3k5xA1 SER 71 H -0.23 0.11 0.22 -0.55 8.46 8.02 3k5xA1 SER 71 HA -0.43 0.20 0.70 -0.75 4.49 4.21 3k5xA1 SER 71 HB2 -0.51 0.03 0.14 -0.04 3.95 3.56 3k5xA1 SER 71 HB3 -1.42 -0.01 0.11 -0.04 3.93 2.56 3k5xA1 ASP 72 H -0.08 0.01 -0.16 -0.55 8.40 7.62 3k5xA1 ASP 72 HA -0.04 0.22 0.77 -0.75 4.63 4.83 3k5xA1 ASP 72 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 3k5xA1 ASP 72 HB3 -0.03 -0.04 0.01 -0.04 2.70 2.61 3k5xA1 LEU 73 H -0.02 0.23 -0.45 -0.55 8.37 7.58 3k5xA1 LEU 73 HA 0.02 0.21 0.80 -0.75 4.35 4.62 3k5xA1 LEU 73 HB2 0.05 -0.02 -0.04 -0.04 1.64 1.58 3k5xA1 LEU 73 HB3 0.05 0.11 0.02 -0.04 1.64 1.78 3k5xA1 LEU 73 HG 0.05 -0.18 -0.32 -0.04 1.64 1.15 3k5xA1 LEU 73 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.97 3k5xA1 LEU 73 HD23 0.03 0.06 0.01 -0.04 0.89 0.96 3k5xA1 PRO 74 HA 0.03 0.05 0.52 -0.51 4.44 4.52 3k5xA1 PRO 74 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 3k5xA1 PRO 74 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 3k5xA1 PRO 74 HG2 0.02 0.05 -0.02 -0.04 2.03 2.04 3k5xA1 PRO 74 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 3k5xA1 PRO 74 HD2 0.02 0.11 0.19 -0.04 3.68 3.97 3k5xA1 PRO 74 HD3 0.02 0.16 0.11 -0.04 3.65 3.90 3k5xA1 GLY 75 H 0.03 0.11 0.17 -0.55 8.43 8.20 3k5xA1 GLY 75 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 3k5xA1 GLY 75 HA3 0.04 0.15 0.40 -0.51 4.01 4.09 3k5xA1 ALA 76 H 0.06 0.11 -0.07 -0.55 8.40 7.96 3k5xA1 ALA 76 HA 0.06 0.14 0.30 -0.75 4.34 4.08 3k5xA1 ALA 76 HB3 0.11 0.04 -0.04 -0.04 1.41 1.48 3k5xA1 VAL 77 H 0.04 0.04 -0.16 -0.55 8.24 7.61 3k5xA1 VAL 77 HA 0.02 0.22 0.43 -0.75 4.13 4.05 3k5xA1 VAL 77 HB 0.03 -0.08 0.04 -0.04 2.12 2.08 3k5xA1 VAL 77 HG13 0.02 0.03 -0.11 -0.04 0.97 0.88 3k5xA1 VAL 77 HG23 0.04 0.05 -0.09 -0.04 0.95 0.92 3k5xA1 THR 78 H 0.03 0.04 -0.20 -0.55 8.28 7.61 3k5xA1 THR 78 HA 0.02 0.08 0.38 -0.75 4.39 4.11 3k5xA1 THR 78 HB 0.03 0.11 0.12 -0.04 4.32 4.54 3k5xA1 THR 78 HG23 0.02 0.01 -0.09 -0.04 1.22 1.13 3k5xA1 ALA 79 H 0.05 0.51 -0.17 -0.55 8.40 8.25 3k5xA1 ALA 79 HA 0.08 0.03 0.40 -0.75 4.34 4.10 3k5xA1 ALA 79 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 3k5xA1 THR 80 H 0.03 0.49 -0.23 -0.55 8.28 8.03 3k5xA1 THR 80 HA 0.04 0.12 0.45 -0.75 4.39 4.25 3k5xA1 THR 80 HB 0.01 0.12 0.19 -0.04 4.32 4.60 3k5xA1 THR 80 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 3k5xA1 LEU 81 H 0.02 0.51 -0.14 -0.55 8.37 8.21 3k5xA1 LEU 81 HA -0.01 0.04 0.46 -0.75 4.35 4.08 3k5xA1 LEU 81 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 3k5xA1 LEU 81 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.60 3k5xA1 LEU 81 HG 0.01 0.24 0.07 -0.04 1.64 1.92 3k5xA1 LEU 81 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3k5xA1 LEU 81 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3k5xA1 GLU 82 H 0.01 0.40 -0.27 -0.55 8.60 8.21 3k5xA1 GLU 82 HA -0.12 0.03 0.48 -0.75 4.29 3.93 3k5xA1 GLU 82 HB2 0.10 0.13 0.13 -0.04 2.09 2.41 3k5xA1 GLU 82 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3k5xA1 GLU 82 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 3k5xA1 GLU 82 HG3 0.02 0.34 0.07 -0.04 2.34 2.74 3k5xA1 GLN 83 H 0.05 0.48 -0.19 -0.55 8.47 8.26 3k5xA1 GLN 83 HA 0.06 -0.01 0.44 -0.75 4.36 4.10 3k5xA1 GLN 83 HB2 0.09 0.19 0.23 -0.04 2.15 2.61 3k5xA1 GLN 83 HB3 0.13 -0.12 0.05 -0.04 2.02 2.03 3k5xA1 GLN 83 HG2 0.25 0.06 0.01 -0.04 2.40 2.68 3k5xA1 GLN 83 HG3 0.23 0.21 -0.19 -0.04 2.39 2.60 3k5xA1 GLN 83 HE21 0.51 -0.25 -0.16 -0.04 6.97 7.03 3k5xA1 GLN 83 HE22 0.40 0.21 -0.19 -0.04 7.69 8.07 3k5xA1 ILE 84 H -0.01 0.59 -0.10 -0.55 8.25 8.18 3k5xA1 ILE 84 HA -0.02 0.01 0.40 -0.75 4.18 3.82 3k5xA1 ILE 84 HB -0.03 0.09 0.17 -0.04 1.89 2.08 3k5xA1 ILE 84 HG12 -0.00 -0.04 -0.04 -0.04 1.49 1.36 3k5xA1 ILE 84 HG13 0.01 0.11 0.07 -0.04 1.21 1.35 3k5xA1 ILE 84 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 3k5xA1 ILE 84 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 3k5xA1 ASP 85 H -0.10 0.53 -0.24 -0.55 8.40 8.05 3k5xA1 ASP 85 HA -0.10 0.01 0.39 -0.75 4.63 4.18 3k5xA1 ASP 85 HB2 -0.10 0.07 0.14 -0.04 2.71 2.78 3k5xA1 ASP 85 HB3 -0.21 0.14 0.16 -0.04 2.70 2.75 3k5xA1 CYS 86 H -0.26 0.47 -0.31 -0.55 8.50 7.85 3k5xA1 CYS 86 HA -0.25 -0.00 0.41 -0.75 4.58 3.99 3k5xA1 CYS 86 HB2 -0.63 0.06 0.13 -0.04 2.97 2.49 3k5xA1 CYS 86 HB3 -0.12 0.19 0.18 -0.04 2.97 3.18 3k5xA1 VAL 87 H -0.11 0.48 -0.18 -0.55 8.24 7.89 3k5xA1 VAL 87 HA -0.28 -0.05 0.39 -0.75 4.13 3.44 3k5xA1 VAL 87 HB -0.05 0.18 0.12 -0.04 2.12 2.33 3k5xA1 VAL 87 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 3k5xA1 VAL 87 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 3k5xA1 ARG 88 H -0.09 0.58 -0.12 -0.55 8.46 8.27 3k5xA1 ARG 88 HA -0.06 0.02 0.40 -0.75 4.34 3.95 3k5xA1 ARG 88 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 3k5xA1 ARG 88 HB3 -0.08 0.09 0.18 -0.04 1.80 1.95 3k5xA1 ARG 88 HG2 -0.05 -0.00 -0.01 -0.04 1.67 1.56 3k5xA1 ARG 88 HG3 -0.06 -0.01 -0.20 -0.04 1.67 1.35 3k5xA1 ARG 88 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 3k5xA1 ARG 88 HD3 -0.05 -0.10 0.11 -0.04 3.22 3.14 3k5xA1 ARG 89 H -0.11 0.64 -0.15 -0.55 8.46 8.28 3k5xA1 ARG 89 HA -0.09 0.01 0.42 -0.75 4.34 3.92 3k5xA1 ARG 89 HB2 -0.12 0.12 0.18 -0.04 1.90 2.04 3k5xA1 ARG 89 HB3 -0.09 -0.09 0.02 -0.04 1.80 1.59 3k5xA1 ARG 89 HG2 -0.08 -0.06 0.03 -0.04 1.67 1.52 3k5xA1 ARG 89 HG3 -0.11 0.17 0.07 -0.04 1.67 1.76 3k5xA1 ARG 89 HD2 -0.11 -0.04 -0.03 -0.04 3.22 3.01 3k5xA1 ARG 89 HD3 -0.16 0.00 -0.08 -0.04 3.22 2.95 3k5xA1 LEU 90 H -0.14 0.55 -0.18 -0.55 8.37 8.06 3k5xA1 LEU 90 HA -0.04 -0.04 0.40 -0.75 4.35 3.91 3k5xA1 LEU 90 HB2 -0.29 0.17 0.15 -0.04 1.64 1.63 3k5xA1 LEU 90 HB3 -0.19 -0.07 -0.04 -0.04 1.64 1.30 3k5xA1 LEU 90 HG -0.14 0.16 0.04 -0.04 1.64 1.65 3k5xA1 LEU 90 HD13 -0.41 -0.03 -0.11 -0.04 0.93 0.34 3k5xA1 LEU 90 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 3k5xA1 ILE 91 H -0.10 0.56 -0.17 -0.55 8.25 8.00 3k5xA1 ILE 91 HA 0.01 0.01 0.30 -0.75 4.18 3.75 3k5xA1 ILE 91 HB -0.04 0.13 0.13 -0.04 1.89 2.06 3k5xA1 ILE 91 HG12 0.04 -0.06 -0.10 -0.04 1.49 1.32 3k5xA1 ILE 91 HG13 -0.08 0.12 0.02 -0.04 1.21 1.23 3k5xA1 ILE 91 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 3k5xA1 ILE 91 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 3k5xA1 ASP 92 H -0.07 0.55 -0.15 -0.55 8.40 8.18 3k5xA1 ASP 92 HA -0.04 0.03 0.39 -0.75 4.63 4.25 3k5xA1 ASP 92 HB2 -0.08 0.06 0.14 -0.04 2.71 2.80 3k5xA1 ASP 92 HB3 -0.06 -0.07 0.02 -0.04 2.70 2.54 3k5xA1 ARG 93 H -0.15 0.45 -0.28 -0.55 8.46 7.93 3k5xA1 ARG 93 HA -0.21 0.04 0.55 -0.75 4.34 3.96 3k5xA1 ARG 93 HB2 -0.44 0.08 0.12 -0.04 1.90 1.62 3k5xA1 ARG 93 HB3 -0.63 -0.13 0.05 -0.04 1.80 1.04 3k5xA1 ARG 93 HG2 -0.16 -0.08 0.02 -0.04 1.67 1.41 3k5xA1 ARG 93 HG3 -0.15 0.12 0.04 -0.04 1.67 1.65 3k5xA1 ARG 93 HD2 -0.09 -0.07 -0.07 -0.04 3.22 2.96 3k5xA1 ARG 93 HD3 -0.11 0.04 -0.20 -0.04 3.22 2.90 3k5xA1 HIS 94 H -0.08 0.41 -0.38 -0.55 8.41 7.81 3k5xA1 HIS 94 HA -0.01 0.14 0.96 -0.75 4.63 4.96 3k5xA1 HIS 94 HB2 -0.01 0.09 0.16 -0.04 3.26 3.46 3k5xA1 HIS 94 HB3 0.00 -0.13 0.15 -0.04 3.20 3.18 3k5xA1 HIS 94 HD2 -0.07 0.15 0.02 -0.04 6.97 7.02 3k5xA1 HIS 94 HE1 -0.02 -0.10 -0.04 -0.04 7.75 7.54 3k5xA1 PRO 95 HA 0.03 0.28 0.52 -0.51 4.44 4.76 3k5xA1 PRO 95 HB2 0.01 -0.01 0.02 -0.04 2.28 2.27 3k5xA1 PRO 95 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 3k5xA1 PRO 95 HG2 0.01 -0.06 0.03 -0.04 2.03 1.96 3k5xA1 PRO 95 HG3 -0.02 0.03 0.04 -0.04 2.03 2.05 3k5xA1 PRO 95 HD2 -0.03 0.15 -0.14 -0.04 3.68 3.62 3k5xA1 PRO 95 HD3 -0.05 0.40 -0.24 -0.04 3.65 3.72 3k5xA1 GLY 96 H 0.05 0.04 -0.28 -0.55 8.43 7.69 3k5xA1 GLY 96 HA2 0.02 0.13 0.49 -0.51 4.01 4.14 3k5xA1 GLY 96 HA3 0.03 -0.05 0.28 -0.51 4.01 3.76 3k5xA1 GLU 97 H 0.08 0.17 -0.19 -0.55 8.60 8.11 3k5xA1 GLU 97 HA 0.04 0.32 1.02 -0.75 4.29 4.91 3k5xA1 GLU 97 HB2 0.05 -0.00 0.05 -0.04 2.09 2.15 3k5xA1 GLU 97 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 3k5xA1 GLU 97 HG2 0.01 -0.10 -0.03 -0.04 2.34 2.17 3k5xA1 GLU 97 HG3 0.02 0.12 -0.10 -0.04 2.34 2.34 3k5xA1 LEU 98 H 0.08 0.56 0.20 -0.55 8.37 8.66 3k5xA1 LEU 98 HA 0.10 0.22 1.06 -0.75 4.35 4.99 3k5xA1 LEU 98 HB2 0.09 0.07 0.02 -0.04 1.64 1.78 3k5xA1 LEU 98 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.70 3k5xA1 LEU 98 HG 0.10 -0.08 -0.13 -0.04 1.64 1.49 3k5xA1 LEU 98 HD13 0.04 0.00 -0.18 -0.04 0.93 0.75 3k5xA1 LEU 98 HD23 0.23 0.03 -0.16 -0.04 0.89 0.95 3k5xA1 ARG 99 H 0.09 0.62 0.11 -0.55 8.46 8.73 3k5xA1 ARG 99 HA 0.04 0.13 0.79 -0.75 4.34 4.55 3k5xA1 ARG 99 HB2 0.04 0.09 -0.21 -0.04 1.90 1.78 3k5xA1 ARG 99 HB3 0.06 -0.03 -0.16 -0.04 1.80 1.63 3k5xA1 ARG 99 HG2 0.03 0.20 -0.29 -0.04 1.67 1.56 3k5xA1 ARG 99 HG3 0.03 -0.04 0.02 -0.04 1.67 1.63 3k5xA1 ARG 99 HD2 0.03 0.03 -0.10 -0.04 3.22 3.14 3k5xA1 ARG 99 HD3 0.04 -0.04 -0.12 -0.04 3.22 3.06 3k5xA1 ALA 100 H 0.03 0.13 0.10 -0.55 8.40 8.11 3k5xA1 ALA 100 HA 0.05 0.17 0.56 -0.75 4.34 4.36 3k5xA1 ALA 100 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 3k5xA1 ALA 101 H 0.01 0.67 0.27 -0.55 8.40 8.80 3k5xA1 ALA 101 HA -0.00 0.05 0.85 -0.75 4.34 4.49 3k5xA1 ALA 101 HB3 -0.03 0.01 -0.18 -0.04 1.41 1.17 3k5xA1 LEU 102 H -0.01 0.01 0.16 -0.55 8.37 7.98 3k5xA1 LEU 102 HA -0.06 0.29 0.94 -0.75 4.35 4.77 3k5xA1 LEU 102 HB2 -0.02 -0.07 0.03 -0.04 1.64 1.53 3k5xA1 LEU 102 HB3 -0.07 0.09 0.08 -0.04 1.64 1.70 3k5xA1 LEU 102 HG -0.03 -0.08 -0.20 -0.04 1.64 1.29 3k5xA1 LEU 102 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 3k5xA1 LEU 102 HD23 -0.08 0.06 -0.04 -0.04 0.89 0.79 3k5xA1 THR 103 H -0.00 -0.05 0.17 -0.55 8.28 7.84 3k5xA1 THR 103 HA 0.03 0.40 0.93 -0.75 4.39 4.99 3k5xA1 THR 103 HB 0.03 -0.04 0.17 -0.04 4.32 4.45 3k5xA1 THR 103 HG23 0.03 0.06 -0.16 -0.04 1.22 1.11 3k5xA1 ALA 104 H 0.03 0.29 0.13 -0.55 8.40 8.30 3k5xA1 ALA 104 HA -0.03 0.13 0.45 -0.75 4.34 4.14 3k5xA1 ALA 104 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3k5xA1 ALA 105 H 0.04 0.11 -0.09 -0.55 8.40 7.91 3k5xA1 ALA 105 HA 0.07 0.12 0.43 -0.75 4.34 4.20 3k5xA1 ALA 105 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3k5xA1 ASP 106 H 0.03 0.02 -0.35 -0.55 8.40 7.55 3k5xA1 ASP 106 HA 0.04 0.10 0.42 -0.75 4.63 4.44 3k5xA1 ASP 106 HB2 0.01 0.03 0.20 -0.04 2.71 2.91 3k5xA1 ASP 106 HB3 0.02 0.18 0.11 -0.04 2.70 2.98 3k5xA1 MET 107 H 0.03 0.32 -0.27 -0.55 8.47 8.01 3k5xA1 MET 107 HA 0.11 0.05 0.45 -0.75 4.52 4.38 3k5xA1 MET 107 HB2 -0.02 0.17 0.19 -0.04 2.15 2.45 3k5xA1 MET 107 HB3 -0.15 0.02 0.00 -0.04 2.03 1.85 3k5xA1 MET 107 HG2 -0.13 -0.02 -0.05 -0.04 2.63 2.38 3k5xA1 MET 107 HG3 -0.07 0.11 -0.01 -0.04 2.56 2.55 3k5xA1 MET 107 HE3 -0.47 -0.00 -0.12 -0.04 2.10 1.46 3k5xA1 GLU 108 H 0.18 0.39 -0.11 -0.55 8.60 8.51 3k5xA1 GLU 108 HA 0.39 0.08 0.46 -0.75 4.29 4.47 3k5xA1 GLU 108 HB2 0.14 0.06 0.15 -0.04 2.09 2.39 3k5xA1 GLU 108 HB3 0.14 -0.01 0.03 -0.04 1.99 2.11 3k5xA1 GLU 108 HG2 0.26 0.07 0.05 -0.04 2.34 2.68 3k5xA1 GLU 108 HG3 0.19 -0.04 0.01 -0.04 2.34 2.46 3k5xA1 ALA 109 H 0.10 0.45 -0.18 -0.55 8.40 8.22 3k5xA1 ALA 109 HA 0.04 0.01 0.42 -0.75 4.34 4.06 3k5xA1 ALA 109 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 3k5xA1 ALA 110 H 0.10 0.52 -0.20 -0.55 8.40 8.27 3k5xA1 ALA 110 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 3k5xA1 ALA 110 HB3 0.10 0.07 0.05 -0.04 1.41 1.59 3k5xA1 ARG 111 H 0.12 0.44 -0.10 -0.55 8.46 8.37 3k5xA1 ARG 111 HA -0.13 0.08 0.45 -0.75 4.34 4.00 3k5xA1 ARG 111 HB2 -0.41 0.01 0.15 -0.04 1.90 1.60 3k5xA1 ARG 111 HB3 -0.18 0.03 0.17 -0.04 1.80 1.78 3k5xA1 ARG 111 HG2 -0.45 -0.01 -0.10 -0.04 1.67 1.07 3k5xA1 ARG 111 HG3 -0.55 0.02 0.08 -0.04 1.67 1.18 3k5xA1 ARG 111 HD2 -1.18 0.17 0.05 -0.04 3.22 2.21 3k5xA1 ARG 111 HD3 -2.74 -0.06 0.00 -0.04 3.22 0.39 3k5xA1 ALA 112 H -0.02 0.48 -0.23 -0.55 8.40 8.08 3k5xA1 ALA 112 HA -0.09 0.02 0.45 -0.75 4.34 3.97 3k5xA1 ALA 112 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 3k5xA1 GLU 113 H -0.01 0.37 -0.27 -0.55 8.60 8.14 3k5xA1 GLU 113 HA -0.02 0.12 0.85 -0.75 4.29 4.48 3k5xA1 GLU 113 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.13 3k5xA1 GLU 113 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 3k5xA1 GLU 113 HG2 0.01 0.46 0.21 -0.04 2.34 2.98 3k5xA1 GLU 113 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 3k5xA1 GLY 114 H -0.05 0.32 -0.32 -0.55 8.43 7.84 3k5xA1 GLY 114 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 3k5xA1 GLY 114 HA3 -0.03 -0.02 0.46 -0.51 4.01 3.91 3k5xA1 ARG 115 H 0.01 0.51 -0.01 -0.55 8.46 8.42 3k5xA1 ARG 115 HA 0.03 0.23 0.87 -0.75 4.34 4.72 3k5xA1 ARG 115 HB2 0.03 -0.09 -0.15 -0.04 1.90 1.66 3k5xA1 ARG 115 HB3 0.05 -0.08 -0.45 -0.04 1.80 1.28 3k5xA1 ARG 115 HG2 0.03 0.18 -0.29 -0.04 1.67 1.54 3k5xA1 ARG 115 HG3 0.02 0.01 -0.34 -0.04 1.67 1.32 3k5xA1 ARG 115 HD2 0.04 0.05 -0.46 -0.04 3.22 2.81 3k5xA1 ARG 115 HD3 0.02 0.06 -0.10 -0.04 3.22 3.16 3k5xA1 ILE 116 H 0.07 0.72 0.26 -0.55 8.25 8.74 3k5xA1 ILE 116 HA 0.08 0.28 0.54 -0.75 4.18 4.32 3k5xA1 ILE 116 HB 0.14 -0.07 0.11 -0.04 1.89 2.03 3k5xA1 ILE 116 HG12 0.05 0.24 -0.05 -0.04 1.49 1.69 3k5xA1 ILE 116 HG13 0.06 0.09 0.05 -0.04 1.21 1.37 3k5xA1 ILE 116 HG23 0.08 -0.04 -0.45 -0.04 0.93 0.47 3k5xA1 ILE 116 HD13 0.09 -0.08 -0.08 -0.04 0.88 0.77 3k5xA1 ALA 117 H 0.12 0.60 0.36 -0.55 8.40 8.93 3k5xA1 ALA 117 HA 0.07 0.20 0.46 -0.75 4.34 4.32 3k5xA1 ALA 117 HB3 0.06 -0.03 0.15 -0.04 1.41 1.54 3k5xA1 SER 118 H 0.08 0.71 0.35 -0.55 8.46 9.06 3k5xA1 SER 118 HA 0.11 0.17 1.09 -0.75 4.49 5.10 3k5xA1 SER 118 HB2 0.19 -0.05 0.04 -0.04 3.95 4.08 3k5xA1 SER 118 HB3 0.53 -0.02 0.01 -0.04 3.93 4.41 3k5xA1 LEU 119 H -0.17 0.63 0.35 -0.55 8.37 8.64 3k5xA1 LEU 119 HA -0.05 0.33 0.99 -0.75 4.35 4.87 3k5xA1 LEU 119 HB2 -0.83 -0.09 -0.03 -0.04 1.64 0.65 3k5xA1 LEU 119 HB3 -0.27 -0.00 0.16 -0.04 1.64 1.48 3k5xA1 LEU 119 HG -0.19 0.11 -0.25 -0.04 1.64 1.27 3k5xA1 LEU 119 HD13 -0.53 -0.01 -0.27 -0.04 0.93 0.08 3k5xA1 LEU 119 HD23 -0.30 0.00 -0.19 -0.04 0.89 0.36 3k5xA1 MET 120 H 0.00 0.34 0.29 -0.55 8.47 8.56 3k5xA1 MET 120 HA 0.10 0.32 1.03 -0.75 4.52 5.21 3k5xA1 MET 120 HB2 -0.00 0.10 -0.10 -0.04 2.15 2.11 3k5xA1 MET 120 HB3 0.01 -0.08 -0.07 -0.04 2.03 1.85 3k5xA1 MET 120 HG2 0.13 0.03 -0.09 -0.04 2.63 2.66 3k5xA1 MET 120 HG3 0.07 0.02 -0.38 -0.04 2.56 2.23 3k5xA1 MET 120 HE3 -0.02 0.06 -0.19 -0.04 2.10 1.91 3k5xA1 GLY 121 H -0.11 0.59 0.16 -0.55 8.43 8.53 3k5xA1 GLY 121 HA2 -0.63 0.14 0.94 -0.51 4.01 3.95 3k5xA1 GLY 121 HA3 -1.73 0.02 0.20 -0.51 4.01 1.99 3k5xA1 ALA 122 H -0.10 0.67 0.30 -0.55 8.40 8.72 3k5xA1 ALA 122 HA 0.03 0.03 0.55 -0.75 4.34 4.20 3k5xA1 ALA 122 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 3k5xA1 GLU 123 H 0.11 0.19 -0.05 -0.55 8.60 8.31 3k5xA1 GLU 123 HA 0.26 0.09 0.99 -0.75 4.29 4.89 3k5xA1 GLU 123 HB2 0.45 0.04 -0.09 -0.04 2.09 2.44 3k5xA1 GLU 123 HB3 0.37 -0.08 0.20 -0.04 1.99 2.45 3k5xA1 GLU 123 HG2 0.25 -0.03 -0.08 -0.04 2.34 2.44 3k5xA1 GLU 123 HG3 0.28 0.03 -0.06 -0.04 2.34 2.56 3k5xA1 GLY 124 H 0.14 0.35 -0.15 -0.55 8.43 8.22 3k5xA1 GLY 124 HA2 0.15 -0.05 -0.14 -0.51 4.01 3.46 3k5xA1 GLY 124 HA3 0.25 0.13 0.72 -0.51 4.01 4.61 3k5xA1 GLY 125 H 0.04 0.43 -0.24 -0.55 8.43 8.12 3k5xA1 GLY 125 HA2 0.31 0.11 0.30 -0.51 4.01 4.22 3k5xA1 GLY 125 HA3 0.16 0.15 0.35 -0.51 4.01 4.16 3k5xA1 HIS 126 H 0.28 0.10 -0.47 -0.55 8.41 7.77 3k5xA1 HIS 126 HA 0.09 -0.02 0.44 -0.75 4.63 4.38 3k5xA1 HIS 126 HB2 0.01 0.05 0.09 -0.04 3.26 3.37 3k5xA1 HIS 126 HB3 -0.03 0.00 0.10 -0.04 3.20 3.23 3k5xA1 HIS 126 HD2 -0.06 0.06 -0.23 -0.04 6.97 6.70 3k5xA1 HIS 126 HE1 -0.03 0.17 0.17 -0.04 7.75 8.02 3k5xA1 SER 127 H -0.32 0.53 -0.51 -0.55 8.46 7.61 3k5xA1 SER 127 HA -0.12 0.04 0.23 -0.75 4.49 3.89 3k5xA1 SER 127 HB2 -0.10 0.14 -0.05 -0.04 3.95 3.91 3k5xA1 SER 127 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.82 3k5xA1 ILE 128 H 0.14 0.43 -0.44 -0.55 8.25 7.83 3k5xA1 ILE 128 HA 0.07 0.31 0.93 -0.75 4.18 4.74 3k5xA1 ILE 128 HB 0.09 0.07 0.07 -0.04 1.89 2.08 3k5xA1 ILE 128 HG12 0.34 0.22 0.05 -0.04 1.49 2.06 3k5xA1 ILE 128 HG13 0.28 -0.27 -0.22 -0.04 1.21 0.96 3k5xA1 ILE 128 HG23 0.08 0.03 -0.21 -0.04 0.93 0.78 3k5xA1 ILE 128 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 3k5xA1 ASP 129 H 0.14 0.35 -0.19 -0.55 8.40 8.16 3k5xA1 ASP 129 HA 0.14 0.02 0.34 -0.75 4.63 4.37 3k5xA1 ASP 129 HB2 0.07 -0.01 -0.11 -0.04 2.71 2.61 3k5xA1 ASP 129 HB3 0.07 0.13 -0.14 -0.04 2.70 2.72 3k5xA1 ASN 130 H 0.33 0.08 -0.19 -0.55 8.53 8.21 3k5xA1 ASN 130 HA 0.33 -0.02 0.19 -0.75 4.76 4.50 3k5xA1 ASN 130 HB2 0.02 0.21 -0.02 -0.04 2.88 3.04 3k5xA1 ASN 130 HB3 -0.18 -0.10 0.21 -0.04 2.79 2.68 3k5xA1 ASN 130 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.05 3k5xA1 ASN 130 HD22 0.04 0.09 -0.07 -0.04 7.74 7.75 3k5xA1 SER 131 H 0.13 0.46 -0.48 -0.55 8.46 8.02 3k5xA1 SER 131 HA 0.09 0.14 1.00 -0.75 4.49 4.96 3k5xA1 SER 131 HB2 0.05 0.13 -0.01 -0.04 3.95 4.08 3k5xA1 SER 131 HB3 0.06 0.25 0.16 -0.04 3.93 4.37 3k5xA1 LEU 132 H 0.10 0.30 0.13 -0.55 8.37 8.36 3k5xA1 LEU 132 HA -0.04 0.07 0.43 -0.75 4.35 4.06 3k5xA1 LEU 132 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 3k5xA1 LEU 132 HB3 -0.06 0.07 0.04 -0.04 1.64 1.65 3k5xA1 LEU 132 HG 0.10 -0.02 -0.03 -0.04 1.64 1.65 3k5xA1 LEU 132 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.71 3k5xA1 LEU 132 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.33 3k5xA1 ALA 133 H 0.03 0.10 -0.10 -0.55 8.40 7.88 3k5xA1 ALA 133 HA 0.01 0.16 0.45 -0.75 4.34 4.20 3k5xA1 ALA 133 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3k5xA1 THR 134 H 0.03 0.08 -0.38 -0.55 8.28 7.46 3k5xA1 THR 134 HA 0.03 0.08 0.45 -0.75 4.39 4.19 3k5xA1 THR 134 HB 0.05 0.25 0.18 -0.04 4.32 4.77 3k5xA1 THR 134 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 3k5xA1 LEU 135 H 0.03 0.32 -0.21 -0.55 8.37 7.96 3k5xA1 LEU 135 HA 0.05 0.00 0.37 -0.75 4.35 4.01 3k5xA1 LEU 135 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.57 3k5xA1 LEU 135 HB3 -0.02 0.22 0.18 -0.04 1.64 1.98 3k5xA1 LEU 135 HG 0.01 0.06 -0.31 -0.04 1.64 1.36 3k5xA1 LEU 135 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 3k5xA1 LEU 135 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.65 3k5xA1 ARG 136 H 0.01 0.45 -0.20 -0.55 8.46 8.17 3k5xA1 ARG 136 HA 0.05 0.08 0.41 -0.75 4.34 4.12 3k5xA1 ARG 136 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 3k5xA1 ARG 136 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 3k5xA1 ARG 136 HG2 -0.05 0.02 0.02 -0.04 1.67 1.62 3k5xA1 ARG 136 HG3 -0.02 0.14 0.07 -0.04 1.67 1.81 3k5xA1 ARG 136 HD2 -0.02 0.04 0.01 -0.04 3.22 3.20 3k5xA1 ARG 136 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 3k5xA1 ALA 137 H 0.04 0.36 -0.29 -0.55 8.40 7.96 3k5xA1 ALA 137 HA 0.04 0.05 0.45 -0.75 4.34 4.13 3k5xA1 ALA 137 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 3k5xA1 LEU 138 H 0.05 0.53 -0.15 -0.55 8.37 8.25 3k5xA1 LEU 138 HA 0.02 0.01 0.40 -0.75 4.35 4.03 3k5xA1 LEU 138 HB2 0.06 0.16 0.11 -0.04 1.64 1.93 3k5xA1 LEU 138 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 3k5xA1 LEU 138 HG 0.04 0.23 0.02 -0.04 1.64 1.89 3k5xA1 LEU 138 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.78 3k5xA1 LEU 138 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3k5xA1 TYR 139 H 0.17 0.43 -0.24 -0.55 8.29 8.10 3k5xA1 TYR 139 HA 0.02 0.23 0.45 -0.75 4.56 4.50 3k5xA1 TYR 139 HB2 0.01 -0.05 0.06 -0.04 3.06 3.03 3k5xA1 TYR 139 HB3 0.01 0.09 0.12 -0.04 2.98 3.16 3k5xA1 TYR 139 HD2 0.02 -0.06 -0.18 -0.04 7.15 6.89 3k5xA1 TYR 139 HE2 0.02 0.01 -0.21 -0.04 6.85 6.63 3k5xA1 ALA 140 H 0.13 0.46 -0.18 -0.55 8.40 8.27 3k5xA1 ALA 140 HA 0.06 0.04 0.39 -0.75 4.34 4.07 3k5xA1 ALA 140 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 3k5xA1 LEU 141 H -0.01 0.33 -0.41 -0.55 8.37 7.74 3k5xA1 LEU 141 HA -0.03 0.06 0.56 -0.75 4.35 4.19 3k5xA1 LEU 141 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 3k5xA1 LEU 141 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.58 3k5xA1 LEU 141 HG 0.00 0.12 -0.01 -0.04 1.64 1.71 3k5xA1 LEU 141 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 3k5xA1 LEU 141 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 3k5xA1 GLY 142 H -0.15 0.48 -0.43 -0.55 8.43 7.79 3k5xA1 GLY 142 HA2 -0.18 0.04 0.25 -0.51 4.01 3.61 3k5xA1 GLY 142 HA3 -0.08 0.12 0.89 -0.51 4.01 4.43 3k5xA1 VAL 143 H -0.08 0.48 0.08 -0.55 8.24 8.17 3k5xA1 VAL 143 HA -0.04 -0.01 0.42 -0.75 4.13 3.75 3k5xA1 VAL 143 HB 0.02 0.00 -0.23 -0.04 2.12 1.87 3k5xA1 VAL 143 HG13 0.01 -0.07 -0.15 -0.04 0.97 0.71 3k5xA1 VAL 143 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 3k5xA1 ARG 144 H 0.01 0.64 0.45 -0.55 8.46 9.00 3k5xA1 ARG 144 HA 0.12 0.27 1.04 -0.75 4.34 5.01 3k5xA1 ARG 144 HB2 0.22 -0.05 0.17 -0.04 1.90 2.20 3k5xA1 ARG 144 HB3 0.21 -0.05 0.20 -0.04 1.80 2.12 3k5xA1 ARG 144 HG2 -0.07 0.18 -0.20 -0.04 1.67 1.54 3k5xA1 ARG 144 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 3k5xA1 ARG 144 HD2 0.10 -0.01 0.10 -0.04 3.22 3.36 3k5xA1 ARG 144 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 3k5xA1 TYR 145 H 0.01 0.20 0.25 -0.55 8.29 8.20 3k5xA1 TYR 145 HA 0.05 0.29 0.43 -0.75 4.56 4.58 3k5xA1 TYR 145 HB2 -0.04 0.04 0.01 -0.04 3.06 3.02 3k5xA1 TYR 145 HB3 -0.07 0.13 -0.10 -0.04 2.98 2.90 3k5xA1 TYR 145 HD2 -0.34 0.05 -0.41 -0.04 7.15 6.41 3k5xA1 TYR 145 HE2 -0.09 0.05 -0.15 -0.04 6.85 6.61 3k5xA1 MET 146 H 0.24 0.58 0.16 -0.55 8.47 8.90 3k5xA1 MET 146 HA 0.25 0.28 0.73 -0.75 4.52 5.02 3k5xA1 MET 146 HB2 0.13 0.05 -0.18 -0.04 2.15 2.11 3k5xA1 MET 146 HB3 0.15 0.02 -0.06 -0.04 2.03 2.09 3k5xA1 MET 146 HG2 0.18 0.08 -0.61 -0.04 2.63 2.24 3k5xA1 MET 146 HG3 0.13 -0.08 -0.25 -0.04 2.56 2.32 3k5xA1 MET 146 HE3 0.26 -0.00 -0.14 -0.04 2.10 2.18 3k5xA1 THR 147 H 0.28 0.55 0.22 -0.55 8.28 8.78 3k5xA1 THR 147 HA 0.07 0.20 0.62 -0.75 4.39 4.53 3k5xA1 THR 147 HB 0.17 -0.17 0.03 -0.04 4.32 4.30 3k5xA1 THR 147 HG23 0.13 -0.05 -0.05 -0.04 1.22 1.21 3k5xA1 LEU 148 H 0.05 0.54 0.32 -0.55 8.37 8.74 3k5xA1 LEU 148 HA 0.22 0.04 0.26 -0.75 4.35 4.11 3k5xA1 LEU 148 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 3k5xA1 LEU 148 HB3 0.16 -0.10 0.02 -0.04 1.64 1.69 3k5xA1 LEU 148 HG 0.06 0.19 0.11 -0.04 1.64 1.95 3k5xA1 LEU 148 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.98 3k5xA1 LEU 148 HD23 0.24 0.00 -0.07 -0.04 0.89 1.02 3k5xA1 THR 149 H 0.03 0.36 -0.15 -0.55 8.28 7.97 3k5xA1 THR 149 HA -0.04 -0.07 0.70 -0.75 4.39 4.22 3k5xA1 THR 149 HB -0.08 0.16 -0.02 -0.04 4.32 4.34 3k5xA1 THR 149 HG23 -0.18 -0.04 -0.50 -0.04 1.22 0.46 3k5xA1 HIS 150 H 0.05 0.12 0.00 -0.55 8.41 8.04 3k5xA1 HIS 150 HA -0.43 0.24 0.72 -0.75 4.63 4.40 3k5xA1 HIS 150 HB2 0.10 0.16 0.05 -0.04 3.26 3.54 3k5xA1 HIS 150 HB3 -0.08 -0.10 0.21 -0.04 3.20 3.19 3k5xA1 HIS 150 HD2 -0.63 0.02 -0.01 -0.04 6.97 6.31 3k5xA1 HIS 150 HE1 -0.02 0.06 0.03 -0.04 7.75 7.77 3k5xA1 ASN 151 H -0.49 0.13 0.12 -0.55 8.53 7.74 3k5xA1 ASN 151 HA -0.07 0.12 0.40 -0.75 4.76 4.46 3k5xA1 ASN 151 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.85 3k5xA1 ASN 151 HB3 -0.00 0.10 0.08 -0.04 2.79 2.92 3k5xA1 ASN 151 HD21 0.08 0.04 0.01 -0.04 7.03 7.12 3k5xA1 ASN 151 HD22 0.08 0.01 0.02 -0.04 7.74 7.81 3k5xA1 ASP 152 H -0.04 -0.02 -0.23 -0.55 8.40 7.56 3k5xA1 ASP 152 HA -0.02 0.25 0.91 -0.75 4.63 5.01 3k5xA1 ASP 152 HB2 -0.07 -0.05 -0.02 -0.04 2.71 2.54 3k5xA1 ASP 152 HB3 -0.04 0.08 0.07 -0.04 2.70 2.77 3k5xA1 ASN 153 H -0.04 0.14 0.15 -0.55 8.53 8.23 3k5xA1 ASN 153 HA -0.10 0.00 0.53 -0.75 4.76 4.44 3k5xA1 ASN 153 HB2 -0.05 0.01 0.06 -0.04 2.88 2.86 3k5xA1 ASN 153 HB3 -0.07 0.16 0.18 -0.04 2.79 3.01 3k5xA1 ASN 153 HD21 -0.02 0.69 -0.01 -0.04 7.03 7.65 3k5xA1 ASN 153 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 3k5xA1 ASN 154 H -0.25 0.41 0.33 -0.55 8.53 8.48 3k5xA1 ASN 154 HA -0.14 0.26 0.77 -0.75 4.76 4.89 3k5xA1 ASN 154 HB2 -0.31 -0.09 0.17 -0.04 2.88 2.62 3k5xA1 ASN 154 HB3 -0.23 0.04 0.06 -0.04 2.79 2.62 3k5xA1 ASN 154 HD21 -1.19 0.30 0.13 -0.04 7.03 6.23 3k5xA1 ASN 154 HD22 -0.39 -0.16 0.12 -0.04 7.74 7.26 3k5xA1 ALA 155 H -0.12 0.15 0.12 -0.55 8.40 8.00 3k5xA1 ALA 155 HA -0.00 0.18 0.36 -0.75 4.34 4.13 3k5xA1 ALA 155 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 3k5xA1 TRP 156 H -0.62 -0.00 -0.28 -0.55 7.97 6.52 3k5xA1 TRP 156 HA 0.09 0.28 1.03 -0.75 4.62 5.26 3k5xA1 TRP 156 HB2 0.17 -0.10 0.09 -0.04 3.23 3.34 3k5xA1 TRP 156 HB3 0.28 0.02 -0.12 -0.04 3.23 3.37 3k5xA1 TRP 156 HD1 0.17 -0.00 -0.08 -0.04 7.22 7.26 3k5xA1 TRP 156 HE1 0.19 -0.05 -0.05 -0.04 10.20 10.24 3k5xA1 TRP 156 HE3 0.04 -0.07 -0.17 -0.04 7.59 7.35 3k5xA1 TRP 156 HZ2 0.09 0.07 0.02 -0.04 7.44 7.58 3k5xA1 TRP 156 HZ3 0.01 0.05 -0.03 -0.04 7.13 7.12 3k5xA1 TRP 156 HH2 0.04 0.05 0.01 -0.04 7.19 7.25 3k5xA1 ALA 157 H -0.30 0.23 -0.05 -0.55 8.40 7.73 3k5xA1 ALA 157 HA 0.04 0.39 0.86 -0.75 4.34 4.87 3k5xA1 ALA 157 HB3 -0.19 0.03 -0.10 -0.04 1.41 1.11 3k5xA1 ASP 158 H -0.01 0.41 0.25 -0.55 8.40 8.50 3k5xA1 ASP 158 HA -0.05 0.13 0.87 -0.75 4.63 4.82 3k5xA1 ASP 158 HB2 -0.01 -0.05 0.18 -0.04 2.71 2.79 3k5xA1 ASP 158 HB3 -0.02 0.21 -0.02 -0.04 2.70 2.84 3k5xA1 SER 159 H -0.04 0.14 0.08 -0.55 8.46 8.09 3k5xA1 SER 159 HA -0.02 0.14 0.63 -0.75 4.49 4.48 3k5xA1 SER 159 HB2 -0.04 0.10 -0.49 -0.04 3.95 3.47 3k5xA1 SER 159 HB3 -0.03 -0.10 -0.36 -0.04 3.93 3.40 3k5xA1 ALA 160 H -0.01 0.86 0.14 -0.55 8.40 8.83 3k5xA1 ALA 160 HA -0.03 -0.06 0.37 -0.75 4.34 3.87 3k5xA1 ALA 160 HB3 -0.05 0.07 -0.24 -0.04 1.41 1.14 3k5xA1 THR 161 H -0.01 0.10 -0.32 -0.55 8.28 7.50 3k5xA1 THR 161 HA -0.03 0.21 0.84 -0.75 4.39 4.66 3k5xA1 THR 161 HB 0.05 -0.00 0.22 -0.04 4.32 4.54 3k5xA1 THR 161 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.08 3k5xA1 ASP 162 H -0.02 0.40 -0.42 -0.55 8.40 7.81 3k5xA1 ASP 162 HA 0.01 0.14 0.72 -0.75 4.63 4.74 3k5xA1 ASP 162 HB2 -0.01 0.03 -0.08 -0.04 2.71 2.60 3k5xA1 ASP 162 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 3k5xA1 GLU 163 H -0.00 0.07 0.13 -0.55 8.60 8.25 3k5xA1 GLU 163 HA -0.01 0.14 0.56 -0.75 4.29 4.23 3k5xA1 GLU 163 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3k5xA1 GLU 163 HB3 -0.01 0.09 0.12 -0.04 1.99 2.16 3k5xA1 GLU 163 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 3k5xA1 GLU 163 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 3k5xA1 PRO 164 HA -0.01 -0.11 0.41 -0.51 4.44 4.22 3k5xA1 PRO 164 HB2 -0.00 0.08 0.04 -0.04 2.28 2.36 3k5xA1 PRO 164 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 3k5xA1 PRO 164 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 3k5xA1 PRO 164 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3k5xA1 PRO 164 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 3k5xA1 PRO 164 HD3 -0.01 0.16 0.23 -0.04 3.65 3.98 3k5xA1 GLY 165 H -0.00 -0.15 0.11 -0.55 8.43 7.83 3k5xA1 GLY 165 HA2 -0.00 0.31 0.89 -0.51 4.01 4.70 3k5xA1 GLY 165 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.81 3k5xA1 VAL 166 H 0.01 0.06 0.03 -0.55 8.24 7.79 3k5xA1 VAL 166 HA 0.03 0.29 0.65 -0.75 4.13 4.35 3k5xA1 VAL 166 HB 0.07 0.04 -0.05 -0.04 2.12 2.14 3k5xA1 VAL 166 HG13 0.06 0.04 -0.06 -0.04 0.97 0.97 3k5xA1 VAL 166 HG23 0.06 -0.07 -0.46 -0.04 0.95 0.44 3k5xA1 GLY 167 H 0.01 -0.15 -0.22 -0.55 8.43 7.52 3k5xA1 GLY 167 HA2 0.01 0.00 0.18 -0.51 4.01 3.69 3k5xA1 GLY 167 HA3 0.02 0.28 0.54 -0.51 4.01 4.34 3k5xA1 GLY 168 H 0.02 -0.02 -0.17 -0.55 8.43 7.72 3k5xA1 GLY 168 HA2 0.02 -0.15 0.16 -0.51 4.01 3.53 3k5xA1 GLY 168 HA3 0.03 0.32 0.56 -0.51 4.01 4.40 3k5xA1 LEU 169 H 0.05 0.32 0.01 -0.55 8.37 8.20 3k5xA1 LEU 169 HA 0.15 0.22 1.00 -0.75 4.35 4.97 3k5xA1 LEU 169 HB2 0.07 0.04 0.02 -0.04 1.64 1.73 3k5xA1 LEU 169 HB3 0.12 0.01 -0.08 -0.04 1.64 1.65 3k5xA1 LEU 169 HG 0.08 -0.07 -0.10 -0.04 1.64 1.51 3k5xA1 LEU 169 HD13 0.05 0.03 -0.27 -0.04 0.93 0.71 3k5xA1 LEU 169 HD23 0.24 -0.01 0.01 -0.04 0.89 1.08 3k5xA1 SER 170 H 0.23 0.38 0.22 -0.55 8.46 8.75 3k5xA1 SER 170 HA 0.10 0.29 0.60 -0.75 4.49 4.72 3k5xA1 SER 170 HB2 0.14 0.05 0.21 -0.04 3.95 4.32 3k5xA1 SER 170 HB3 0.17 0.10 0.12 -0.04 3.93 4.28 3k5xA1 ALA 171 H 0.10 0.27 0.14 -0.55 8.40 8.36 3k5xA1 ALA 171 HA 0.04 0.16 0.40 -0.75 4.34 4.19 3k5xA1 ALA 171 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 3k5xA1 PHE 172 H 0.23 0.12 -0.18 -0.55 8.34 7.96 3k5xA1 PHE 172 HA -0.08 0.14 0.36 -0.75 4.62 4.29 3k5xA1 PHE 172 HB2 -0.01 0.04 0.04 -0.04 3.15 3.18 3k5xA1 PHE 172 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.02 3k5xA1 PHE 172 HD2 -0.33 0.02 -0.26 -0.04 7.28 6.67 3k5xA1 PHE 172 HE2 -0.39 0.05 -0.23 -0.04 7.38 6.77 3k5xA1 PHE 172 HZ -0.19 0.01 -0.29 -0.04 7.32 6.80 3k5xA1 GLY 173 H 0.21 0.02 -0.42 -0.55 8.43 7.70 3k5xA1 GLY 173 HA2 -0.06 -0.01 0.38 -0.51 4.01 3.80 3k5xA1 GLY 173 HA3 0.31 0.14 0.35 -0.51 4.01 4.30 3k5xA1 ARG 174 H -0.00 0.50 -0.28 -0.55 8.46 8.12 3k5xA1 ARG 174 HA -0.04 0.05 0.43 -0.75 4.34 4.03 3k5xA1 ARG 174 HB2 -0.03 0.12 0.10 -0.04 1.90 2.05 3k5xA1 ARG 174 HB3 -0.03 0.04 0.01 -0.04 1.80 1.77 3k5xA1 ARG 174 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3k5xA1 ARG 174 HG3 0.03 0.13 -0.11 -0.04 1.67 1.68 3k5xA1 ARG 174 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.20 3k5xA1 ARG 174 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 3k5xA1 GLU 175 H -0.21 0.29 -0.32 -0.55 8.60 7.81 3k5xA1 GLU 175 HA -0.17 0.08 0.39 -0.75 4.29 3.83 3k5xA1 GLU 175 HB2 -0.17 0.06 0.09 -0.04 2.09 2.03 3k5xA1 GLU 175 HB3 -0.61 0.09 0.10 -0.04 1.99 1.53 3k5xA1 GLU 175 HG2 -0.18 -0.08 -0.09 -0.04 2.34 1.96 3k5xA1 GLU 175 HG3 -0.25 -0.02 -0.08 -0.04 2.34 1.95 3k5xA1 VAL 176 H -0.63 0.47 -0.24 -0.55 8.24 7.29 3k5xA1 VAL 176 HA -0.50 -0.01 0.36 -0.75 4.13 3.23 3k5xA1 VAL 176 HB -0.71 0.19 0.14 -0.04 2.12 1.69 3k5xA1 VAL 176 HG13 -0.40 -0.01 -0.16 -0.04 0.97 0.35 3k5xA1 VAL 176 HG23 -1.66 0.02 -0.06 -0.04 0.95 -0.80 3k5xA1 VAL 177 H -0.19 0.43 -0.20 -0.55 8.24 7.73 3k5xA1 VAL 177 HA -0.07 0.00 0.38 -0.75 4.13 3.70 3k5xA1 VAL 177 HB -0.06 0.14 0.13 -0.04 2.12 2.29 3k5xA1 VAL 177 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 3k5xA1 VAL 177 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3k5xA1 ARG 178 H -0.13 0.52 -0.20 -0.55 8.46 8.10 3k5xA1 ARG 178 HA -0.07 0.07 0.39 -0.75 4.34 3.98 3k5xA1 ARG 178 HB2 -0.12 0.03 0.17 -0.04 1.90 1.95 3k5xA1 ARG 178 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 3k5xA1 ARG 178 HG2 -0.05 0.05 0.02 -0.04 1.67 1.65 3k5xA1 ARG 178 HG3 -0.07 0.11 0.01 -0.04 1.67 1.68 3k5xA1 ARG 178 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.10 3k5xA1 ARG 178 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.14 3k5xA1 GLU 179 H -0.16 0.53 -0.17 -0.55 8.60 8.25 3k5xA1 GLU 179 HA -0.10 0.05 0.50 -0.75 4.29 3.99 3k5xA1 GLU 179 HB2 -0.18 0.08 0.17 -0.04 2.09 2.12 3k5xA1 GLU 179 HB3 -0.12 -0.03 -0.01 -0.04 1.99 1.79 3k5xA1 GLU 179 HG2 -0.15 0.09 0.05 -0.04 2.34 2.28 3k5xA1 GLU 179 HG3 -0.13 -0.08 0.03 -0.04 2.34 2.12 3k5xA1 MET 180 H -0.11 0.55 -0.14 -0.55 8.47 8.23 3k5xA1 MET 180 HA -0.06 -0.04 0.42 -0.75 4.52 4.09 3k5xA1 MET 180 HB2 -0.04 0.09 0.15 -0.04 2.15 2.30 3k5xA1 MET 180 HB3 -0.00 0.22 -0.05 -0.04 2.03 2.16 3k5xA1 MET 180 HG2 0.00 -0.06 -0.08 -0.04 2.63 2.45 3k5xA1 MET 180 HG3 -0.08 0.13 -0.00 -0.04 2.56 2.57 3k5xA1 MET 180 HE3 0.08 0.04 -0.23 -0.04 2.10 1.94 3k5xA1 ASN 181 H -0.06 0.51 -0.21 -0.55 8.53 8.22 3k5xA1 ASN 181 HA -0.03 0.04 0.35 -0.75 4.76 4.36 3k5xA1 ASN 181 HB2 -0.05 0.18 0.19 -0.04 2.88 3.16 3k5xA1 ASN 181 HB3 -0.04 -0.00 -0.04 -0.04 2.79 2.66 3k5xA1 ASN 181 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.93 3k5xA1 ASN 181 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 3k5xA1 ARG 182 H -0.08 0.39 -0.18 -0.55 8.46 8.04 3k5xA1 ARG 182 HA -0.07 0.05 0.41 -0.75 4.34 3.97 3k5xA1 ARG 182 HB2 -0.07 -0.01 0.05 -0.04 1.90 1.84 3k5xA1 ARG 182 HB3 -0.09 -0.03 0.11 -0.04 1.80 1.75 3k5xA1 ARG 182 HG2 -0.08 -0.01 -0.26 -0.04 1.67 1.27 3k5xA1 ARG 182 HG3 -0.06 -0.02 -0.22 -0.04 1.67 1.33 3k5xA1 ARG 182 HD2 -0.05 -0.00 -0.20 -0.04 3.22 2.93 3k5xA1 ARG 182 HD3 -0.06 -0.19 -0.17 -0.04 3.22 2.76 3k5xA1 GLU 183 H -0.15 0.50 -0.12 -0.55 8.60 8.28 3k5xA1 GLU 183 HA -0.34 0.04 0.46 -0.75 4.29 3.70 3k5xA1 GLU 183 HB2 -0.26 -0.03 0.12 -0.04 2.09 1.89 3k5xA1 GLU 183 HB3 -0.90 -0.02 -0.03 -0.04 1.99 1.00 3k5xA1 GLU 183 HG2 -0.16 0.10 0.04 -0.04 2.34 2.28 3k5xA1 GLU 183 HG3 -0.14 -0.13 -0.08 -0.04 2.34 1.95 3k5xA1 GLY 184 H -0.13 0.47 -0.18 -0.55 8.43 8.05 3k5xA1 GLY 184 HA2 -0.01 0.13 0.21 -0.51 4.01 3.83 3k5xA1 GLY 184 HA3 -0.01 0.10 0.74 -0.51 4.01 4.33 3k5xA1 MET 185 H -0.03 0.31 0.11 -0.55 8.47 8.31 3k5xA1 MET 185 HA 0.24 0.21 0.66 -0.75 4.52 4.87 3k5xA1 MET 185 HB2 0.22 0.03 -0.08 -0.04 2.15 2.28 3k5xA1 MET 185 HB3 0.08 -0.12 -0.01 -0.04 2.03 1.93 3k5xA1 MET 185 HG2 0.16 0.01 -0.49 -0.04 2.63 2.27 3k5xA1 MET 185 HG3 0.21 0.06 -0.46 -0.04 2.56 2.33 3k5xA1 MET 185 HE3 0.18 0.06 -0.16 -0.04 2.10 2.15 3k5xA1 LEU 186 H 0.15 0.72 0.23 -0.55 8.37 8.92 3k5xA1 LEU 186 HA 0.04 0.14 0.44 -0.75 4.35 4.21 3k5xA1 LEU 186 HB2 0.11 -0.04 0.20 -0.04 1.64 1.86 3k5xA1 LEU 186 HB3 -0.02 -0.07 -0.11 -0.04 1.64 1.40 3k5xA1 LEU 186 HG 0.10 0.12 0.05 -0.04 1.64 1.87 3k5xA1 LEU 186 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.80 3k5xA1 LEU 186 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 3k5xA1 VAL 187 H -0.01 0.29 0.17 -0.55 8.24 8.13 3k5xA1 VAL 187 HA 0.02 0.08 0.62 -0.75 4.13 4.09 3k5xA1 VAL 187 HB -0.05 0.04 0.17 -0.04 2.12 2.24 3k5xA1 VAL 187 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 3k5xA1 VAL 187 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 3k5xA1 ASP 188 H -0.00 0.52 0.22 -0.55 8.40 8.59 3k5xA1 ASP 188 HA -0.28 0.27 0.80 -0.75 4.63 4.67 3k5xA1 ASP 188 HB2 -0.35 0.09 -0.20 -0.04 2.71 2.21 3k5xA1 ASP 188 HB3 0.00 -0.02 -0.35 -0.04 2.70 2.30 3k5xA1 LEU 189 H -0.58 0.82 0.40 -0.55 8.37 8.47 3k5xA1 LEU 189 HA -0.18 0.11 0.88 -0.75 4.35 4.40 3k5xA1 LEU 189 HB2 -1.73 0.07 0.02 -0.04 1.64 -0.04 3k5xA1 LEU 189 HB3 -0.33 -0.05 0.10 -0.04 1.64 1.31 3k5xA1 LEU 189 HG -0.39 0.09 -0.21 -0.04 1.64 1.09 3k5xA1 LEU 189 HD13 -0.24 0.00 -0.06 -0.04 0.93 0.59 3k5xA1 LEU 189 HD23 -0.10 -0.00 -0.17 -0.04 0.89 0.57 3k5xA1 SER 190 H -0.16 -0.06 -0.09 -0.55 8.46 7.60 3k5xA1 SER 190 HA 0.02 0.18 0.48 -0.75 4.49 4.42 3k5xA1 SER 190 HB2 -0.12 -0.05 0.02 -0.04 3.95 3.75 3k5xA1 SER 190 HB3 -0.49 0.17 -0.01 -0.04 3.93 3.56 3k5xA1 HIS 191 H -0.29 0.23 0.10 -0.55 8.41 7.91 3k5xA1 HIS 191 HA -0.13 0.00 0.31 -0.75 4.63 4.05 3k5xA1 HIS 191 HB2 -0.05 0.27 -0.24 -0.04 3.26 3.20 3k5xA1 HIS 191 HB3 -0.08 0.08 -0.23 -0.04 3.20 2.93 3k5xA1 HIS 191 HD2 -0.11 -0.05 -0.21 -0.04 6.97 6.57 3k5xA1 HIS 191 HE1 -0.22 0.01 -0.06 -0.04 7.75 7.44 3k5xA1 VAL 192 H 0.02 0.38 -0.82 -0.55 8.24 7.26 3k5xA1 VAL 192 HA 0.00 -0.00 0.60 -0.75 4.13 3.98 3k5xA1 VAL 192 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 3k5xA1 VAL 192 HG13 -0.00 0.04 -0.03 -0.04 0.97 0.94 3k5xA1 VAL 192 HG23 -0.00 0.13 -0.16 -0.04 0.95 0.88 3k5xA1 ALA 193 H -0.01 0.50 0.10 -0.55 8.40 8.45 3k5xA1 ALA 193 HA -0.02 0.20 0.41 -0.75 4.34 4.18 3k5xA1 ALA 193 HB3 -0.01 0.01 -0.18 -0.04 1.41 1.20 3k5xA1 ALA 194 H -0.01 0.24 0.17 -0.55 8.40 8.25 3k5xA1 ALA 194 HA 0.03 0.14 0.40 -0.75 4.34 4.16 3k5xA1 ALA 194 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 3k5xA1 THR 195 H 0.00 0.07 -0.25 -0.55 8.28 7.56 3k5xA1 THR 195 HA 0.01 0.14 0.41 -0.75 4.39 4.21 3k5xA1 THR 195 HB 0.01 0.29 -0.10 -0.04 4.32 4.48 3k5xA1 THR 195 HG23 0.00 0.01 -0.02 -0.04 1.22 1.18 3k5xA1 THR 196 H 0.01 0.09 -0.31 -0.55 8.28 7.53 3k5xA1 THR 196 HA 0.03 -0.07 0.34 -0.75 4.39 3.94 3k5xA1 THR 196 HB 0.01 0.21 0.04 -0.04 4.32 4.54 3k5xA1 THR 196 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 3k5xA1 MET 197 H 0.03 0.46 -0.27 -0.55 8.47 8.14 3k5xA1 MET 197 HA 0.01 0.03 0.33 -0.75 4.52 4.14 3k5xA1 MET 197 HB2 0.07 0.13 0.14 -0.04 2.15 2.45 3k5xA1 MET 197 HB3 0.15 -0.01 -0.05 -0.04 2.03 2.08 3k5xA1 MET 197 HG2 0.17 0.01 -0.04 -0.04 2.63 2.72 3k5xA1 MET 197 HG3 0.08 0.17 -0.19 -0.04 2.56 2.57 3k5xA1 MET 197 HE3 0.09 0.05 -0.13 -0.04 2.10 2.07 3k5xA1 ARG 198 H 0.03 0.46 -0.16 -0.55 8.46 8.24 3k5xA1 ARG 198 HA 0.02 0.08 0.44 -0.75 4.34 4.13 3k5xA1 ARG 198 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 3k5xA1 ARG 198 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 3k5xA1 ARG 198 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 3k5xA1 ARG 198 HG3 0.02 0.30 0.12 -0.04 1.67 2.07 3k5xA1 ARG 198 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 3k5xA1 ARG 198 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 3k5xA1 ASP 199 H 0.02 0.48 -0.10 -0.55 8.40 8.26 3k5xA1 ASP 199 HA 0.01 0.08 0.44 -0.75 4.63 4.41 3k5xA1 ASP 199 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 3k5xA1 ASP 199 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 3k5xA1 ALA 200 H 0.01 0.57 -0.19 -0.55 8.40 8.25 3k5xA1 ALA 200 HA 0.00 -0.02 0.44 -0.75 4.34 4.02 3k5xA1 ALA 200 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3k5xA1 LEU 201 H 0.00 0.45 -0.17 -0.55 8.37 8.11 3k5xA1 LEU 201 HA -0.01 0.07 0.46 -0.75 4.35 4.12 3k5xA1 LEU 201 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 3k5xA1 LEU 201 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 3k5xA1 LEU 201 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 3k5xA1 LEU 201 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.82 3k5xA1 LEU 201 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 3k5xA1 ASP 202 H 0.00 0.33 -0.28 -0.55 8.40 7.90 3k5xA1 ASP 202 HA -0.00 0.04 0.43 -0.75 4.63 4.35 3k5xA1 ASP 202 HB2 0.00 0.06 0.17 -0.04 2.71 2.90 3k5xA1 ASP 202 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 3k5xA1 THR 203 H -0.00 0.28 -0.21 -0.55 8.28 7.79 3k5xA1 THR 203 HA -0.01 0.09 0.55 -0.75 4.39 4.26 3k5xA1 THR 203 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 3k5xA1 THR 203 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.04 3k5xA1 SER 204 H -0.02 0.61 0.05 -0.55 8.46 8.56 3k5xA1 SER 204 HA -0.03 -0.08 0.39 -0.75 4.49 4.02 3k5xA1 SER 204 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 3k5xA1 SER 204 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 3k5xA1 THR 205 H -0.02 0.06 0.18 -0.55 8.28 7.96 3k5xA1 THR 205 HA -0.01 0.23 0.79 -0.75 4.39 4.65 3k5xA1 THR 205 HB -0.01 -0.01 0.18 -0.04 4.32 4.43 3k5xA1 THR 205 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.18 3k5xA1 ALA 206 H -0.01 0.01 -0.13 -0.55 8.40 7.72 3k5xA1 ALA 206 HA -0.00 0.25 0.84 -0.75 4.34 4.67 3k5xA1 ALA 206 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.33 3k5xA1 PRO 207 HA 0.01 0.06 0.31 -0.51 4.44 4.31 3k5xA1 PRO 207 HB2 0.02 -0.07 -0.03 -0.04 2.28 2.16 3k5xA1 PRO 207 HB3 0.04 0.09 -0.59 -0.04 2.02 1.52 3k5xA1 PRO 207 HG2 0.03 -0.03 0.06 -0.04 2.03 2.04 3k5xA1 PRO 207 HG3 0.03 0.27 0.11 -0.04 2.03 2.40 3k5xA1 PRO 207 HD2 0.01 0.01 0.06 -0.04 3.68 3.73 3k5xA1 PRO 207 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 3k5xA1 VAL 208 H -0.01 0.06 0.15 -0.55 8.24 7.89 3k5xA1 VAL 208 HA -0.06 0.14 0.89 -0.75 4.13 4.35 3k5xA1 VAL 208 HB -0.17 0.03 0.14 -0.04 2.12 2.08 3k5xA1 VAL 208 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.85 3k5xA1 VAL 208 HG23 -0.06 -0.03 -0.14 -0.04 0.95 0.68 3k5xA1 ILE 209 H -0.20 0.68 0.35 -0.55 8.25 8.53 3k5xA1 ILE 209 HA -0.01 0.36 0.97 -0.75 4.18 4.75 3k5xA1 ILE 209 HB -0.13 -0.02 -0.06 -0.04 1.89 1.64 3k5xA1 ILE 209 HG12 -0.24 0.11 -0.26 -0.04 1.49 1.06 3k5xA1 ILE 209 HG13 -0.34 -0.29 -0.44 -0.04 1.21 0.10 3k5xA1 ILE 209 HG23 -0.08 0.03 -0.31 -0.04 0.93 0.53 3k5xA1 ILE 209 HD13 -0.61 0.01 -0.19 -0.04 0.88 0.05 3k5xA1 PHE 210 H 0.10 0.57 0.16 -0.55 8.34 8.62 3k5xA1 PHE 210 HA -0.12 -0.12 0.65 -0.75 4.62 4.28 3k5xA1 PHE 210 HB2 -0.06 -0.04 0.23 -0.04 3.15 3.23 3k5xA1 PHE 210 HB3 -0.10 -0.03 -0.02 -0.04 3.06 2.87 3k5xA1 PHE 210 HD2 -0.07 0.05 -0.34 -0.04 7.28 6.88 3k5xA1 PHE 210 HE2 -0.04 0.09 -0.20 -0.04 7.38 7.18 3k5xA1 PHE 210 HZ -0.03 -0.00 -0.15 -0.04 7.32 7.10 3k5xA1 SER 211 H -0.17 0.06 -0.04 -0.55 8.46 7.76 3k5xA1 SER 211 HA -0.14 0.14 0.39 -0.75 4.49 4.13 3k5xA1 SER 211 HB2 -0.09 0.32 -0.04 -0.04 3.95 4.10 3k5xA1 SER 211 HB3 -0.75 -0.00 -0.01 -0.04 3.93 3.13 3k5xA1 HIS 212 H -0.02 -0.07 -0.38 -0.55 8.41 7.39 3k5xA1 HIS 212 HA -0.06 0.37 0.36 -0.75 4.63 4.55 3k5xA1 HIS 212 HB2 -0.07 -0.00 0.04 -0.04 3.26 3.19 3k5xA1 HIS 212 HB3 -0.04 0.09 -0.07 -0.04 3.20 3.14 3k5xA1 HIS 212 HD2 -0.04 0.01 -0.03 -0.04 6.97 6.86 3k5xA1 HIS 212 HE1 -0.31 -0.01 -0.11 -0.04 7.75 7.27 3k5xA1 SER 213 H -0.01 0.69 0.04 -0.55 8.46 8.64 3k5xA1 SER 213 HA -0.15 0.13 0.68 -0.75 4.49 4.39 3k5xA1 SER 213 HB2 -0.04 -0.06 -0.06 -0.04 3.95 3.75 3k5xA1 SER 213 HB3 -0.15 0.10 0.07 -0.04 3.93 3.91 3k5xA1 SER 214 H -0.12 0.17 0.05 -0.55 8.46 8.01 3k5xA1 SER 214 HA -0.01 0.24 0.87 -0.75 4.49 4.83 3k5xA1 SER 214 HB2 -0.20 0.10 -0.03 -0.04 3.95 3.78 3k5xA1 SER 214 HB3 -0.31 -0.07 0.18 -0.04 3.93 3.69 3k5xA1 SER 215 H 0.58 0.17 0.15 -0.55 8.46 8.82 3k5xA1 SER 215 HA 0.05 0.23 0.94 -0.75 4.49 4.96 3k5xA1 SER 215 HB2 0.18 0.12 0.08 -0.04 3.95 4.29 3k5xA1 SER 215 HB3 0.15 0.02 0.21 -0.04 3.93 4.28 3k5xA1 ARG 216 H 0.00 0.65 0.14 -0.55 8.46 8.70 3k5xA1 ARG 216 HA 0.03 0.41 0.35 -0.75 4.34 4.37 3k5xA1 ARG 216 HB2 -0.03 0.04 -0.58 -0.04 1.90 1.30 3k5xA1 ARG 216 HB3 -0.01 -0.12 -0.25 -0.04 1.80 1.38 3k5xA1 ARG 216 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.45 3k5xA1 ARG 216 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 3k5xA1 ARG 216 HD2 -0.02 -0.12 -0.12 -0.04 3.22 2.92 3k5xA1 ARG 216 HD3 -0.03 -0.02 -0.12 -0.04 3.22 3.00 3k5xA1 ALA 217 H -0.00 0.08 -0.13 -0.55 8.40 7.80 3k5xA1 ALA 217 HA -0.07 0.10 0.36 -0.75 4.34 3.98 3k5xA1 ALA 217 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 3k5xA1 VAL 218 H -0.14 -0.02 -0.41 -0.55 8.24 7.12 3k5xA1 VAL 218 HA -0.23 0.11 0.52 -0.75 4.13 3.77 3k5xA1 VAL 218 HB -0.56 0.04 0.09 -0.04 2.12 1.65 3k5xA1 VAL 218 HG13 -0.49 0.00 -0.10 -0.04 0.97 0.34 3k5xA1 VAL 218 HG23 -0.29 -0.01 -0.01 -0.04 0.95 0.59 3k5xA1 CYS 219 H 0.03 0.42 -0.18 -0.55 8.50 8.23 3k5xA1 CYS 219 HA 0.05 0.06 0.66 -0.75 4.58 4.60 3k5xA1 CYS 219 HB2 0.34 -0.02 0.05 -0.04 2.97 3.30 3k5xA1 CYS 219 HB3 0.16 0.07 -0.16 -0.04 2.97 3.00 3k5xA1 ASP 220 H 0.03 0.12 -0.02 -0.55 8.40 7.98 3k5xA1 ASP 220 HA 0.02 0.06 0.52 -0.75 4.63 4.48 3k5xA1 ASP 220 HB2 -0.00 0.06 0.08 -0.04 2.71 2.81 3k5xA1 ASP 220 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 3k5xA1 HIS 221 H 0.06 0.35 0.32 -0.55 8.41 8.60 3k5xA1 HIS 221 HA -0.02 0.17 0.63 -0.75 4.63 4.66 3k5xA1 HIS 221 HB2 0.05 0.11 -0.22 -0.04 3.26 3.17 3k5xA1 HIS 221 HB3 -0.07 -0.05 0.00 -0.04 3.20 3.05 3k5xA1 HIS 221 HD2 0.14 0.07 0.06 -0.04 6.97 7.19 3k5xA1 HIS 221 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.56 3k5xA1 PRO 222 HA -0.08 0.08 0.46 -0.51 4.44 4.40 3k5xA1 PRO 222 HB2 -0.11 0.03 -0.07 -0.04 2.28 2.09 3k5xA1 PRO 222 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 3k5xA1 PRO 222 HG2 -0.37 -0.04 -0.00 -0.04 2.03 1.58 3k5xA1 PRO 222 HG3 -0.27 0.11 0.06 -0.04 2.03 1.88 3k5xA1 PRO 222 HD2 -1.20 0.13 0.22 -0.04 3.68 2.79 3k5xA1 PRO 222 HD3 -0.31 0.15 0.12 -0.04 3.65 3.57 3k5xA1 ARG 223 H 0.43 0.08 -0.38 -0.55 8.46 8.03 3k5xA1 ARG 223 HA -0.26 0.08 0.50 -0.75 4.34 3.91 3k5xA1 ARG 223 HB2 -1.23 0.02 -0.02 -0.04 1.90 0.63 3k5xA1 ARG 223 HB3 -1.11 -0.02 0.01 -0.04 1.80 0.64 3k5xA1 ARG 223 HG2 -0.19 -0.00 -0.09 -0.04 1.67 1.34 3k5xA1 ARG 223 HG3 -0.59 0.02 -0.04 -0.04 1.67 1.02 3k5xA1 ARG 223 HD2 -0.48 -0.03 0.10 -0.04 3.22 2.77 3k5xA1 ARG 223 HD3 -0.42 0.00 -0.02 -0.04 3.22 2.74 3k5xA1 ASN 224 H -0.09 0.44 -0.33 -0.55 8.53 8.00 3k5xA1 ASN 224 HA -0.16 0.00 0.71 -0.75 4.76 4.56 3k5xA1 ASN 224 HB2 -0.01 0.15 -0.07 -0.04 2.88 2.91 3k5xA1 ASN 224 HB3 -0.01 -0.19 -0.58 -0.04 2.79 1.97 3k5xA1 ASN 224 HD21 0.06 0.40 -0.05 -0.04 7.03 7.40 3k5xA1 ASN 224 HD22 0.09 0.48 0.01 -0.04 7.74 8.29 3k5xA1 ILE 225 H -0.12 0.74 0.30 -0.55 8.25 8.62 3k5xA1 ILE 225 HA -0.13 0.25 0.73 -0.75 4.18 4.28 3k5xA1 ILE 225 HB -0.26 -0.06 0.05 -0.04 1.89 1.57 3k5xA1 ILE 225 HG12 -0.69 0.04 -0.15 -0.04 1.49 0.64 3k5xA1 ILE 225 HG13 -0.31 0.03 -0.02 -0.04 1.21 0.86 3k5xA1 ILE 225 HG23 -0.43 0.04 -0.13 -0.04 0.93 0.37 3k5xA1 ILE 225 HD13 -0.89 -0.01 -0.15 -0.04 0.88 -0.21 3k5xA1 PRO 226 HA -0.02 0.04 0.49 -0.51 4.44 4.45 3k5xA1 PRO 226 HB2 -0.01 -0.11 0.03 -0.04 2.28 2.15 3k5xA1 PRO 226 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3k5xA1 PRO 226 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 3k5xA1 PRO 226 HG3 -0.02 0.12 0.06 -0.04 2.03 2.15 3k5xA1 PRO 226 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 3k5xA1 PRO 226 HD3 -0.04 0.39 0.32 -0.04 3.65 4.28 3k5xA1 ASP 227 H 0.02 0.18 0.17 -0.55 8.40 8.22 3k5xA1 ASP 227 HA 0.00 0.11 0.38 -0.75 4.63 4.37 3k5xA1 ASP 227 HB2 0.03 -0.02 0.13 -0.04 2.71 2.82 3k5xA1 ASP 227 HB3 0.02 0.11 -0.03 -0.04 2.70 2.76 3k5xA1 ASP 228 H -0.00 0.06 -0.18 -0.55 8.40 7.73 3k5xA1 ASP 228 HA -0.01 0.14 0.34 -0.75 4.63 4.35 3k5xA1 ASP 228 HB2 -0.00 0.09 0.04 -0.04 2.71 2.79 3k5xA1 ASP 228 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.70 3k5xA1 VAL 229 H -0.02 0.15 -0.45 -0.55 8.24 7.36 3k5xA1 VAL 229 HA 0.02 0.14 0.50 -0.75 4.13 4.03 3k5xA1 VAL 229 HB -0.03 0.11 0.06 -0.04 2.12 2.21 3k5xA1 VAL 229 HG13 0.16 0.02 -0.19 -0.04 0.97 0.91 3k5xA1 VAL 229 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 3k5xA1 LEU 230 H -0.06 0.36 -0.10 -0.55 8.37 8.02 3k5xA1 LEU 230 HA -0.08 0.04 0.32 -0.75 4.35 3.88 3k5xA1 LEU 230 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 3k5xA1 LEU 230 HB3 -0.07 0.02 -0.09 -0.04 1.64 1.46 3k5xA1 LEU 230 HG -0.13 0.04 -0.16 -0.04 1.64 1.35 3k5xA1 LEU 230 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 3k5xA1 LEU 230 HD23 -0.17 0.01 -0.06 -0.04 0.89 0.63 3k5xA1 GLU 231 H -0.04 0.44 -0.32 -0.55 8.60 8.14 3k5xA1 GLU 231 HA -0.05 0.22 0.37 -0.75 4.29 4.08 3k5xA1 GLU 231 HB2 -0.03 0.08 0.03 -0.04 2.09 2.13 3k5xA1 GLU 231 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.93 3k5xA1 GLU 231 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 3k5xA1 GLU 231 HG3 -0.03 0.28 0.02 -0.04 2.34 2.57 3k5xA1 ARG 232 H -0.03 0.29 -0.52 -0.55 8.46 7.65 3k5xA1 ARG 232 HA -0.04 0.08 0.57 -0.75 4.34 4.19 3k5xA1 ARG 232 HB2 0.00 0.13 0.08 -0.04 1.90 2.07 3k5xA1 ARG 232 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 3k5xA1 ARG 232 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3k5xA1 ARG 232 HG3 -0.01 0.23 0.09 -0.04 1.67 1.94 3k5xA1 ARG 232 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 3k5xA1 ARG 232 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 3k5xA1 LEU 233 H -0.07 0.46 -0.38 -0.55 8.37 7.83 3k5xA1 LEU 233 HA -0.06 -0.04 0.35 -0.75 4.35 3.85 3k5xA1 LEU 233 HB2 -0.12 0.24 0.13 -0.04 1.64 1.85 3k5xA1 LEU 233 HB3 -0.13 0.11 -0.16 -0.04 1.64 1.42 3k5xA1 LEU 233 HG 0.03 0.05 -0.04 -0.04 1.64 1.64 3k5xA1 LEU 233 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.79 3k5xA1 LEU 233 HD23 0.17 -0.04 -0.23 -0.04 0.89 0.74 3k5xA1 SER 234 H -0.28 0.28 -0.15 -0.55 8.46 7.75 3k5xA1 SER 234 HA -1.03 0.10 0.38 -0.75 4.49 3.18 3k5xA1 SER 234 HB2 -0.04 -0.05 0.03 -0.04 3.95 3.85 3k5xA1 SER 234 HB3 -0.17 0.15 0.13 -0.04 3.93 4.01 3k5xA1 ALA 235 H -0.10 0.13 -0.25 -0.55 8.40 7.63 3k5xA1 ALA 235 HA -0.03 0.05 0.43 -0.75 4.34 4.03 3k5xA1 ALA 235 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 3k5xA1 ASN 236 H -0.06 0.38 -0.12 -0.55 8.53 8.18 3k5xA1 ASN 236 HA -0.01 0.12 0.43 -0.75 4.76 4.55 3k5xA1 ASN 236 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 3k5xA1 ASN 236 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.84 3k5xA1 ASN 236 HD21 -0.01 0.17 0.02 -0.04 7.03 7.17 3k5xA1 ASN 236 HD22 -0.01 0.15 -0.02 -0.04 7.74 7.81 3k5xA1 GLY 237 H -0.06 0.58 -0.25 -0.55 8.43 8.16 3k5xA1 GLY 237 HA2 0.20 0.03 0.30 -0.51 4.01 4.03 3k5xA1 GLY 237 HA3 0.07 0.06 0.57 -0.51 4.01 4.21 3k5xA1 GLY 238 H 0.04 -0.02 -0.19 -0.55 8.43 7.71 3k5xA1 GLY 238 HA2 0.07 0.08 0.40 -0.51 4.01 4.05 3k5xA1 GLY 238 HA3 0.06 0.03 0.39 -0.51 4.01 3.98 3k5xA1 MET 239 H 0.09 0.41 0.26 -0.55 8.47 8.68 3k5xA1 MET 239 HA 0.16 0.27 0.58 -0.75 4.52 4.79 3k5xA1 MET 239 HB2 0.07 -0.05 -0.58 -0.04 2.15 1.54 3k5xA1 MET 239 HB3 0.07 0.23 -0.41 -0.04 2.03 1.89 3k5xA1 MET 239 HG2 0.03 0.00 -0.16 -0.04 2.63 2.46 3k5xA1 MET 239 HG3 0.02 -0.16 -0.36 -0.04 2.56 2.03 3k5xA1 MET 239 HE3 0.01 -0.00 -0.36 -0.04 2.10 1.71 3k5xA1 ALA 240 H 0.10 0.77 0.17 -0.55 8.40 8.89 3k5xA1 ALA 240 HA 0.20 -0.02 0.82 -0.75 4.34 4.58 3k5xA1 ALA 240 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 3k5xA1 MET 241 H 0.08 0.60 0.15 -0.55 8.47 8.76 3k5xA1 MET 241 HA 0.05 0.07 0.40 -0.75 4.52 4.28 3k5xA1 MET 241 HB2 0.01 0.06 -0.02 -0.04 2.15 2.16 3k5xA1 MET 241 HB3 0.02 -0.10 -0.51 -0.04 2.03 1.40 3k5xA1 MET 241 HG2 0.02 -0.01 -0.28 -0.04 2.63 2.32 3k5xA1 MET 241 HG3 0.01 -0.01 -0.27 -0.04 2.56 2.25 3k5xA1 MET 241 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3k5xA1 VAL 242 H 0.06 0.48 0.18 -0.55 8.24 8.41 3k5xA1 VAL 242 HA 0.02 0.26 0.35 -0.75 4.13 4.00 3k5xA1 VAL 242 HB 0.10 0.05 0.14 -0.04 2.12 2.36 3k5xA1 VAL 242 HG13 0.16 0.03 0.02 -0.04 0.97 1.14 3k5xA1 VAL 242 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 3k5xA1 THR 243 H -0.01 0.06 -0.12 -0.55 8.28 7.66 3k5xA1 THR 243 HA -0.23 0.35 0.86 -0.75 4.39 4.61 3k5xA1 THR 243 HB 0.03 -0.06 -0.22 -0.04 4.32 4.03 3k5xA1 THR 243 HG23 0.08 -0.03 -0.30 -0.04 1.22 0.93 3k5xA1 PHE 244 H -0.19 0.33 0.13 -0.55 8.34 8.06 3k5xA1 PHE 244 HA -0.10 0.17 0.73 -0.75 4.62 4.66 3k5xA1 PHE 244 HB2 -0.28 0.16 0.06 -0.04 3.15 3.05 3k5xA1 PHE 244 HB3 -0.15 -0.04 0.08 -0.04 3.06 2.92 3k5xA1 PHE 244 HD2 -0.25 0.08 -0.39 -0.04 7.28 6.68 3k5xA1 PHE 244 HE2 -0.10 0.02 -0.13 -0.04 7.38 7.12 3k5xA1 PHE 244 HZ 0.11 0.03 -0.08 -0.04 7.32 7.34 3k5xA1 VAL 245 H 0.01 0.06 -0.12 -0.55 8.24 7.64 3k5xA1 VAL 245 HA -0.08 0.21 0.33 -0.75 4.13 3.83 3k5xA1 VAL 245 HB -0.18 -0.06 -0.01 -0.04 2.12 1.83 3k5xA1 VAL 245 HG13 -0.76 -0.03 -0.15 -0.04 0.97 -0.01 3k5xA1 VAL 245 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 3k5xA1 PRO 246 HA -0.04 -0.01 0.41 -0.51 4.44 4.29 3k5xA1 PRO 246 HB2 -0.05 0.05 0.01 -0.04 2.28 2.25 3k5xA1 PRO 246 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 3k5xA1 PRO 246 HG2 0.04 0.04 -0.35 -0.04 2.03 1.72 3k5xA1 PRO 246 HG3 -0.02 0.02 -0.15 -0.04 2.03 1.84 3k5xA1 PRO 246 HD2 0.00 0.08 0.07 -0.04 3.68 3.79 3k5xA1 PRO 246 HD3 -0.01 0.26 0.09 -0.04 3.65 3.95 3k5xA1 LYS 247 H -0.16 0.17 -0.22 -0.55 8.42 7.66 3k5xA1 LYS 247 HA 0.02 0.05 0.14 -0.75 4.32 3.77 3k5xA1 LYS 247 HB2 0.05 0.08 0.05 -0.04 1.87 2.00 3k5xA1 LYS 247 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 3k5xA1 LYS 247 HG2 -0.38 -0.07 -0.08 -0.04 1.46 0.89 3k5xA1 LYS 247 HG3 -0.80 0.02 -0.32 -0.04 1.46 0.32 3k5xA1 LYS 247 HD2 0.05 0.03 -0.03 -0.04 1.69 1.69 3k5xA1 LYS 247 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 3k5xA1 LYS 247 HE2 -0.21 -0.02 -0.04 -0.04 2.99 2.69 3k5xA1 LYS 247 HE3 -0.29 -0.02 -0.08 -0.04 2.99 2.55 3k5xA1 PHE 248 H -0.08 0.30 -0.84 -0.55 8.34 7.17 3k5xA1 PHE 248 HA -0.25 0.20 0.82 -0.75 4.62 4.64 3k5xA1 PHE 248 HB2 -0.15 0.11 -0.10 -0.04 3.15 2.97 3k5xA1 PHE 248 HB3 -0.19 -0.06 -0.16 -0.04 3.06 2.61 3k5xA1 PHE 248 HD2 -0.43 0.13 -0.21 -0.04 7.28 6.73 3k5xA1 PHE 248 HE2 -0.24 0.03 -0.08 -0.04 7.38 7.05 3k5xA1 PHE 248 HZ -0.09 0.01 -0.07 -0.04 7.32 7.13 3k5xA1 VAL 249 H 0.02 0.29 0.01 -0.55 8.24 8.00 3k5xA1 VAL 249 HA -0.03 0.20 0.75 -0.75 4.13 4.29 3k5xA1 VAL 249 HB -0.10 -0.03 -0.11 -0.04 2.12 1.84 3k5xA1 VAL 249 HG13 -0.33 0.01 -0.15 -0.04 0.97 0.47 3k5xA1 VAL 249 HG23 -0.02 0.04 -0.22 -0.04 0.95 0.71 3k5xA1 LEU 250 H 0.04 0.56 0.08 -0.55 8.37 8.50 3k5xA1 LEU 250 HA 0.07 0.17 0.85 -0.75 4.35 4.69 3k5xA1 LEU 250 HB2 0.01 -0.03 0.03 -0.04 1.64 1.60 3k5xA1 LEU 250 HB3 0.01 0.06 0.08 -0.04 1.64 1.75 3k5xA1 LEU 250 HG 0.01 -0.26 -0.19 -0.04 1.64 1.16 3k5xA1 LEU 250 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 3k5xA1 LEU 250 HD23 -0.05 0.03 -0.36 -0.04 0.89 0.47 3k5xA1 GLN 251 H 0.06 0.25 0.12 -0.55 8.47 8.36 3k5xA1 GLN 251 HA 0.08 0.12 0.28 -0.75 4.36 4.09 3k5xA1 GLN 251 HB2 0.04 0.14 0.16 -0.04 2.15 2.44 3k5xA1 GLN 251 HB3 0.04 -0.05 0.12 -0.04 2.02 2.08 3k5xA1 GLN 251 HG2 0.03 0.05 0.01 -0.04 2.40 2.44 3k5xA1 GLN 251 HG3 0.05 -0.03 -0.15 -0.04 2.39 2.21 3k5xA1 GLN 251 HE21 0.03 -0.12 0.06 -0.04 6.97 6.90 3k5xA1 GLN 251 HE22 0.02 0.13 0.09 -0.04 7.69 7.89 3k5xA1 ALA 252 H 0.04 0.10 -0.15 -0.55 8.40 7.83 3k5xA1 ALA 252 HA 0.08 0.10 0.37 -0.75 4.34 4.15 3k5xA1 ALA 252 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 3k5xA1 ALA 253 H 0.05 0.13 -0.48 -0.55 8.40 7.55 3k5xA1 ALA 253 HA 0.09 0.10 0.46 -0.75 4.34 4.24 3k5xA1 ALA 253 HB3 -0.01 0.05 -0.15 -0.04 1.41 1.26 3k5xA1 VAL 254 H 0.12 0.48 -0.13 -0.55 8.24 8.16 3k5xA1 VAL 254 HA 0.19 0.12 0.45 -0.75 4.13 4.15 3k5xA1 VAL 254 HB 0.13 0.06 0.09 -0.04 2.12 2.35 3k5xA1 VAL 254 HG13 0.20 0.01 -0.12 -0.04 0.97 1.02 3k5xA1 VAL 254 HG23 0.16 0.10 -0.27 -0.04 0.95 0.89 3k5xA1 ASP 255 H 0.14 0.56 -0.11 -0.55 8.40 8.44 3k5xA1 ASP 255 HA 0.10 0.03 0.41 -0.75 4.63 4.41 3k5xA1 ASP 255 HB2 0.14 0.07 0.10 -0.04 2.71 2.98 3k5xA1 ASP 255 HB3 0.10 -0.02 0.01 -0.04 2.70 2.75 3k5xA1 TRP 256 H 0.34 0.50 -0.18 -0.55 7.97 8.08 3k5xA1 TRP 256 HA 0.16 0.04 0.41 -0.75 4.62 4.48 3k5xA1 TRP 256 HB2 0.05 0.13 0.19 -0.04 3.23 3.56 3k5xA1 TRP 256 HB3 0.06 -0.01 0.19 -0.04 3.23 3.44 3k5xA1 TRP 256 HD1 0.02 -0.03 -0.04 -0.04 7.22 7.13 3k5xA1 TRP 256 HE1 -0.19 0.64 -0.23 -0.04 10.20 10.37 3k5xA1 TRP 256 HE3 0.08 0.01 -0.17 -0.04 7.59 7.48 3k5xA1 TRP 256 HZ2 -0.03 0.07 -0.03 -0.04 7.44 7.41 3k5xA1 TRP 256 HZ3 0.12 -0.04 -0.03 -0.04 7.13 7.14 3k5xA1 TRP 256 HH2 0.21 -0.01 -0.02 -0.04 7.19 7.32 3k5xA1 THR 257 H 0.39 0.63 -0.13 -0.55 8.28 8.63 3k5xA1 THR 257 HA 0.10 0.01 0.44 -0.75 4.39 4.19 3k5xA1 THR 257 HB 0.21 0.15 0.17 -0.04 4.32 4.81 3k5xA1 THR 257 HG23 0.15 -0.03 -0.03 -0.04 1.22 1.28 3k5xA1 ALA 258 H 0.08 0.49 -0.22 -0.55 8.40 8.20 3k5xA1 ALA 258 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 3k5xA1 ALA 258 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 3k5xA1 GLU 259 H -0.06 0.60 -0.11 -0.55 8.60 8.48 3k5xA1 GLU 259 HA -0.15 -0.01 0.50 -0.75 4.29 3.88 3k5xA1 GLU 259 HB2 -0.02 0.14 0.18 -0.04 2.09 2.35 3k5xA1 GLU 259 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 3k5xA1 GLU 259 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 3k5xA1 GLU 259 HG3 0.02 0.08 0.06 -0.04 2.34 2.45 3k5xA1 ALA 260 H -0.51 0.55 -0.15 -0.55 8.40 7.75 3k5xA1 ALA 260 HA -1.62 0.03 0.46 -0.75 4.34 2.46 3k5xA1 ALA 260 HB3 -0.64 0.03 0.11 -0.04 1.41 0.87 3k5xA1 ASP 261 H -0.23 0.64 -0.10 -0.55 8.40 8.16 3k5xA1 ASP 261 HA -0.08 0.02 0.47 -0.75 4.63 4.29 3k5xA1 ASP 261 HB2 -0.14 0.15 0.22 -0.04 2.71 2.89 3k5xA1 ASP 261 HB3 -0.19 -0.12 0.06 -0.04 2.70 2.42 3k5xA1 ASP 262 H -0.18 0.56 -0.14 -0.55 8.40 8.08 3k5xA1 ASP 262 HA -0.09 -0.02 0.44 -0.75 4.63 4.20 3k5xA1 ASP 262 HB2 -0.13 0.12 0.17 -0.04 2.71 2.82 3k5xA1 ASP 262 HB3 -0.07 -0.05 0.01 -0.04 2.70 2.55 3k5xA1 ASN 263 H -0.28 0.56 -0.24 -0.55 8.53 8.02 3k5xA1 ASN 263 HA -0.00 -0.00 0.41 -0.75 4.76 4.41 3k5xA1 ASN 263 HB2 -0.37 0.07 0.14 -0.04 2.88 2.68 3k5xA1 ASN 263 HB3 -0.44 0.14 0.16 -0.04 2.79 2.61 3k5xA1 ASN 263 HD21 -0.04 0.01 -0.08 -0.04 7.03 6.88 3k5xA1 ASN 263 HD22 -0.12 0.02 -0.14 -0.04 7.74 7.45 3k5xA1 MET 264 H -0.10 0.49 -0.23 -0.55 8.47 8.08 3k5xA1 MET 264 HA 0.10 -0.00 0.37 -0.75 4.52 4.23 3k5xA1 MET 264 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 3k5xA1 MET 264 HB3 0.10 -0.05 -0.20 -0.04 2.03 1.84 3k5xA1 MET 264 HG2 -0.08 0.26 0.06 -0.04 2.63 2.83 3k5xA1 MET 264 HG3 -0.04 0.02 0.01 -0.04 2.56 2.51 3k5xA1 MET 264 HE3 -0.07 -0.02 -0.01 -0.04 2.10 1.96 3k5xA1 ARG 265 H 0.01 0.49 -0.08 -0.55 8.46 8.33 3k5xA1 ARG 265 HA 0.06 0.15 0.47 -0.75 4.34 4.26 3k5xA1 ARG 265 HB2 -0.03 0.12 0.18 -0.04 1.90 2.13 3k5xA1 ARG 265 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.72 3k5xA1 ARG 265 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 3k5xA1 ARG 265 HG3 -0.03 0.09 0.13 -0.04 1.67 1.82 3k5xA1 ARG 265 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 3k5xA1 ARG 265 HD3 -0.09 -0.10 0.03 -0.04 3.22 3.02 3k5xA1 ALA 266 H 0.05 0.46 -0.37 -0.55 8.40 7.99 3k5xA1 ALA 266 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 3k5xA1 ALA 266 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 3k5xA1 HIS 267 H 0.24 0.41 -0.48 -0.55 8.41 8.04 3k5xA1 HIS 267 HA -0.00 0.14 0.80 -0.75 4.63 4.81 3k5xA1 HIS 267 HB2 0.27 0.10 0.13 -0.04 3.26 3.72 3k5xA1 HIS 267 HB3 0.19 -0.09 0.17 -0.04 3.20 3.42 3k5xA1 HIS 267 HD2 0.10 -0.05 0.02 -0.04 6.97 6.99 3k5xA1 HIS 267 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 3k5xA1 GLY 268 H -0.00 0.50 -0.40 -0.55 8.43 7.98 3k5xA1 GLY 268 HA2 -0.08 0.03 0.29 -0.51 4.01 3.74 3k5xA1 GLY 268 HA3 -0.21 0.03 0.47 -0.51 4.01 3.79 3k5xA1 PHE 269 H 0.14 0.50 -0.09 -0.55 8.34 8.33 3k5xA1 PHE 269 HA 0.06 0.11 0.93 -0.75 4.62 4.96 3k5xA1 PHE 269 HB2 0.04 0.11 -0.05 -0.04 3.15 3.21 3k5xA1 PHE 269 HB3 0.05 0.00 -0.04 -0.04 3.06 3.03 3k5xA1 PHE 269 HD2 0.05 0.00 -0.02 -0.04 7.28 7.27 3k5xA1 PHE 269 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 3k5xA1 PHE 269 HZ 0.04 -0.06 -0.13 -0.04 7.32 7.13 3k5xA1 HIS 270 H 0.31 0.08 0.15 -0.55 8.41 8.41 3k5xA1 HIS 270 HA 0.11 0.12 0.50 -0.75 4.63 4.61 3k5xA1 HIS 270 HB2 0.06 0.09 0.13 -0.04 3.26 3.51 3k5xA1 HIS 270 HB3 0.04 -0.08 0.13 -0.04 3.20 3.25 3k5xA1 HIS 270 HD2 0.06 0.06 0.03 -0.04 6.97 7.07 3k5xA1 HIS 270 HE1 -0.27 0.06 -0.02 -0.04 7.75 7.49 3k5xA1 HIS 271 H -0.10 0.17 0.17 -0.55 8.41 8.09 3k5xA1 HIS 271 HA -0.03 0.15 0.31 -0.75 4.63 4.31 3k5xA1 HIS 271 HB2 -0.08 0.02 0.18 -0.04 3.26 3.34 3k5xA1 HIS 271 HB3 -0.13 0.07 0.19 -0.04 3.20 3.29 3k5xA1 HIS 271 HD2 0.01 0.02 -0.08 -0.04 6.97 6.87 3k5xA1 HIS 271 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 3k5xA1 LEU 272 H 0.38 -0.06 -0.56 -0.55 8.37 7.59 3k5xA1 LEU 272 HA -0.10 0.26 0.76 -0.75 4.35 4.52 3k5xA1 LEU 272 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.47 3k5xA1 LEU 272 HB3 -0.07 0.00 0.09 -0.04 1.64 1.62 3k5xA1 LEU 272 HG -0.95 -0.07 -0.12 -0.04 1.64 0.46 3k5xA1 LEU 272 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 3k5xA1 LEU 272 HD23 -0.08 0.04 -0.09 -0.04 0.89 0.72 3k5xA1 ASP 273 H 0.10 0.56 -0.20 -0.55 8.40 8.31 3k5xA1 ASP 273 HA 0.01 -0.04 0.43 -0.75 4.63 4.28 3k5xA1 ASP 273 HB2 0.18 -0.06 0.20 -0.04 2.71 2.98 3k5xA1 ASP 273 HB3 -0.01 0.09 0.10 -0.04 2.70 2.84 3k5xA1 SER 274 H -0.02 0.08 0.19 -0.55 8.46 8.17 3k5xA1 SER 274 HA -0.05 0.27 0.88 -0.75 4.49 4.84 3k5xA1 SER 274 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 3k5xA1 SER 274 HB3 -0.00 0.10 -0.01 -0.04 3.93 3.98 3k5xA1 SER 275 H -0.06 0.01 -0.10 -0.55 8.46 7.76 3k5xA1 SER 275 HA -0.01 0.20 0.48 -0.75 4.49 4.41 3k5xA1 SER 275 HB2 0.01 0.06 0.15 -0.04 3.95 4.14 3k5xA1 SER 275 HB3 0.02 0.05 0.13 -0.04 3.93 4.09 3k5xA1 PRO 276 HA -0.02 0.13 0.42 -0.51 4.44 4.47 3k5xA1 PRO 276 HB2 0.01 0.00 0.07 -0.04 2.28 2.32 3k5xA1 PRO 276 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 3k5xA1 PRO 276 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 3k5xA1 PRO 276 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 3k5xA1 PRO 276 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 3k5xA1 PRO 276 HD3 -0.00 0.18 0.26 -0.04 3.65 4.04 3k5xA1 GLU 277 H -0.02 0.10 -0.20 -0.55 8.60 7.93 3k5xA1 GLU 277 HA -0.00 0.12 0.42 -0.75 4.29 4.08 3k5xA1 GLU 277 HB2 0.09 -0.05 0.03 -0.04 2.09 2.12 3k5xA1 GLU 277 HB3 0.25 0.09 -0.01 -0.04 1.99 2.29 3k5xA1 GLU 277 HG2 0.15 0.06 0.02 -0.04 2.34 2.53 3k5xA1 GLU 277 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 3k5xA1 ALA 278 H -0.38 0.03 -0.30 -0.55 8.40 7.20 3k5xA1 ALA 278 HA -1.12 0.10 0.41 -0.75 4.34 2.97 3k5xA1 ALA 278 HB3 -0.55 0.04 -0.06 -0.04 1.41 0.79 3k5xA1 MET 279 H -0.14 0.52 -0.26 -0.55 8.47 8.04 3k5xA1 MET 279 HA 0.01 0.04 0.37 -0.75 4.52 4.19 3k5xA1 MET 279 HB2 -0.02 0.08 0.06 -0.04 2.15 2.24 3k5xA1 MET 279 HB3 0.03 -0.04 -0.00 -0.04 2.03 1.98 3k5xA1 MET 279 HG2 -0.04 0.19 -0.23 -0.04 2.63 2.51 3k5xA1 MET 279 HG3 0.00 -0.01 -0.08 -0.04 2.56 2.43 3k5xA1 MET 279 HE3 -0.07 -0.01 -0.12 -0.04 2.10 1.86 3k5xA1 LYS 280 H -0.07 0.36 -0.39 -0.55 8.42 7.76 3k5xA1 LYS 280 HA 0.00 0.02 0.41 -0.75 4.32 4.00 3k5xA1 LYS 280 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 3k5xA1 LYS 280 HB3 -0.01 0.17 0.14 -0.04 1.79 2.05 3k5xA1 LYS 280 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.30 3k5xA1 LYS 280 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 3k5xA1 LYS 280 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 3k5xA1 LYS 280 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 3k5xA1 LYS 280 HE2 0.05 0.10 -0.02 -0.04 2.99 3.08 3k5xA1 LYS 280 HE3 0.04 -0.01 -0.12 -0.04 2.99 2.85 3k5xA1 VAL 281 H -0.10 0.36 -0.19 -0.55 8.24 7.75 3k5xA1 VAL 281 HA -0.13 0.03 0.40 -0.75 4.13 3.67 3k5xA1 VAL 281 HB -0.17 0.15 0.18 -0.04 2.12 2.24 3k5xA1 VAL 281 HG13 -0.45 -0.00 -0.16 -0.04 0.97 0.31 3k5xA1 VAL 281 HG23 -0.02 0.03 0.06 -0.04 0.95 0.98 3k5xA1 HIS 282 H 0.03 0.49 -0.13 -0.55 8.41 8.26 3k5xA1 HIS 282 HA -0.01 0.04 0.42 -0.75 4.63 4.33 3k5xA1 HIS 282 HB2 -0.04 0.06 0.08 -0.04 3.26 3.31 3k5xA1 HIS 282 HB3 0.01 0.07 0.10 -0.04 3.20 3.33 3k5xA1 HIS 282 HD2 0.14 0.01 -0.09 -0.04 6.97 6.99 3k5xA1 HIS 282 HE1 -0.13 -0.02 -0.01 -0.04 7.75 7.55 3k5xA1 ALA 283 H 0.05 0.60 -0.20 -0.55 8.40 8.31 3k5xA1 ALA 283 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 3k5xA1 ALA 283 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3k5xA1 ALA 284 H -0.00 0.47 -0.30 -0.55 8.40 8.03 3k5xA1 ALA 284 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 3k5xA1 ALA 284 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3k5xA1 PHE 285 H 0.08 0.40 -0.21 -0.55 8.34 8.06 3k5xA1 PHE 285 HA -0.06 0.01 0.44 -0.75 4.62 4.26 3k5xA1 PHE 285 HB2 -0.11 0.01 0.11 -0.04 3.15 3.12 3k5xA1 PHE 285 HB3 -0.24 0.13 0.20 -0.04 3.06 3.11 3k5xA1 PHE 285 HD2 -0.35 -0.00 -0.05 -0.04 7.28 6.84 3k5xA1 PHE 285 HE2 -1.14 -0.01 -0.07 -0.04 7.38 6.12 3k5xA1 PHE 285 HZ -0.45 -0.04 -0.07 -0.04 7.32 6.71 3k5xA1 GLU 286 H -0.07 0.56 -0.06 -0.55 8.60 8.48 3k5xA1 GLU 286 HA 0.08 0.29 0.34 -0.75 4.29 4.25 3k5xA1 GLU 286 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 3k5xA1 GLU 286 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 3k5xA1 GLU 286 HG2 0.04 -0.04 -0.00 -0.04 2.34 2.30 3k5xA1 GLU 286 HG3 0.36 0.04 0.08 -0.04 2.34 2.78 3k5xA1 GLU 287 H -0.05 0.32 -0.54 -0.55 8.60 7.79 3k5xA1 GLU 287 HA -0.02 -0.02 0.37 -0.75 4.29 3.86 3k5xA1 GLU 287 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 3k5xA1 GLU 287 HB3 -0.02 0.21 0.16 -0.04 1.99 2.29 3k5xA1 GLU 287 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.21 3k5xA1 GLU 287 HG3 -0.02 0.00 -0.20 -0.04 2.34 2.09 3k5xA1 ARG 288 H -0.11 0.38 -0.17 -0.55 8.46 8.01 3k5xA1 ARG 288 HA -0.05 0.10 0.74 -0.75 4.34 4.37 3k5xA1 ARG 288 HB2 -0.05 -0.08 0.11 -0.04 1.90 1.84 3k5xA1 ARG 288 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 3k5xA1 ARG 288 HG2 -0.10 0.21 0.19 -0.04 1.67 1.94 3k5xA1 ARG 288 HG3 -0.20 0.03 -0.05 -0.04 1.67 1.41 3k5xA1 ARG 288 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 3k5xA1 ARG 288 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3k5xA1 VAL 289 H -0.23 0.38 -0.34 -0.55 8.24 7.50 3k5xA1 VAL 289 HA -0.07 0.12 0.81 -0.75 4.13 4.24 3k5xA1 VAL 289 HB -0.88 -0.01 0.08 -0.04 2.12 1.27 3k5xA1 VAL 289 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.01 3k5xA1 VAL 289 HG23 -0.32 -0.01 -0.21 -0.04 0.95 0.36 3k5xA1 PRO 290 HA -0.04 0.08 0.46 -0.51 4.44 4.43 3k5xA1 PRO 290 HB2 -0.09 -0.06 -0.05 -0.04 2.28 2.04 3k5xA1 PRO 290 HB3 -0.09 -0.02 0.05 -0.04 2.02 1.92 3k5xA1 PRO 290 HG2 -0.04 -0.04 0.01 -0.04 2.03 1.92 3k5xA1 PRO 290 HG3 -0.04 0.13 0.01 -0.04 2.03 2.09 3k5xA1 PRO 290 HD2 -0.02 0.01 0.09 -0.04 3.68 3.72 3k5xA1 PRO 290 HD3 -0.04 0.23 -0.25 -0.04 3.65 3.55 3k5xA1 ARG 291 H -0.31 0.07 0.16 -0.55 8.46 7.83 3k5xA1 ARG 291 HA -2.00 0.11 0.48 -0.75 4.34 2.17 3k5xA1 ARG 291 HB2 -0.99 0.01 0.12 -0.04 1.90 1.00 3k5xA1 ARG 291 HB3 -0.57 -0.05 0.13 -0.04 1.80 1.26 3k5xA1 ARG 291 HG2 -0.75 0.21 -0.21 -0.04 1.67 0.87 3k5xA1 ARG 291 HG3 -1.42 -0.03 0.02 -0.04 1.67 0.20 3k5xA1 ARG 291 HD2 -0.86 -0.02 -0.03 -0.04 3.22 2.27 3k5xA1 ARG 291 HD3 -1.17 -0.08 -0.03 -0.04 3.22 1.90 3k5xA1 PRO 292 HA -0.21 0.08 0.44 -0.51 4.44 4.24 3k5xA1 PRO 292 HB2 -0.11 -0.10 -0.16 -0.04 2.28 1.87 3k5xA1 PRO 292 HB3 -0.12 0.09 -0.01 -0.04 2.02 1.94 3k5xA1 PRO 292 HG2 -0.24 -0.10 -0.10 -0.04 2.03 1.56 3k5xA1 PRO 292 HG3 -0.05 0.14 -0.46 -0.04 2.03 1.62 3k5xA1 PRO 292 HD2 -1.38 0.03 0.20 -0.04 3.68 2.49 3k5xA1 PRO 292 HD3 -0.68 0.31 0.17 -0.04 3.65 3.41 3k5xA1 VAL 293 H -0.13 0.17 0.14 -0.55 8.24 7.88 3k5xA1 VAL 293 HA -0.14 0.16 0.96 -0.75 4.13 4.36 3k5xA1 VAL 293 HB -0.08 -0.04 0.14 -0.04 2.12 2.10 3k5xA1 VAL 293 HG13 -0.06 0.05 0.00 -0.04 0.97 0.92 3k5xA1 VAL 293 HG23 -0.13 0.04 -0.09 -0.04 0.95 0.74 3k5xA1 ALA 294 H -0.07 0.17 0.12 -0.55 8.40 8.07 3k5xA1 ALA 294 HA -0.04 0.11 0.63 -0.75 4.34 4.29 3k5xA1 ALA 294 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 3k5xA1 THR 295 H -0.04 0.11 0.23 -0.55 8.28 8.03 3k5xA1 THR 295 HA -0.07 0.30 0.93 -0.75 4.39 4.80 3k5xA1 THR 295 HB -0.05 -0.03 0.20 -0.04 4.32 4.40 3k5xA1 THR 295 HG23 -0.04 0.05 -0.15 -0.04 1.22 1.04 3k5xA1 VAL 296 H -0.09 0.31 0.17 -0.55 8.24 8.08 3k5xA1 VAL 296 HA -0.19 0.10 0.38 -0.75 4.13 3.67 3k5xA1 VAL 296 HB -0.08 -0.02 0.09 -0.04 2.12 2.07 3k5xA1 VAL 296 HG13 -0.12 0.05 -0.17 -0.04 0.97 0.69 3k5xA1 VAL 296 HG23 -0.13 0.06 -0.05 -0.04 0.95 0.79 3k5xA1 SER 297 H -0.05 0.10 -0.14 -0.55 8.46 7.81 3k5xA1 SER 297 HA -0.03 0.12 0.36 -0.75 4.49 4.18 3k5xA1 SER 297 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 3k5xA1 SER 297 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 3k5xA1 THR 298 H -0.03 0.06 -0.38 -0.55 8.28 7.38 3k5xA1 THR 298 HA 0.04 0.09 0.38 -0.75 4.39 4.15 3k5xA1 THR 298 HB -0.01 0.16 0.11 -0.04 4.32 4.54 3k5xA1 THR 298 HG23 0.08 -0.00 -0.18 -0.04 1.22 1.08 3k5xA1 VAL 299 H -0.05 0.31 -0.15 -0.55 8.24 7.80 3k5xA1 VAL 299 HA 0.08 0.06 0.43 -0.75 4.13 3.94 3k5xA1 VAL 299 HB -0.17 0.10 0.11 -0.04 2.12 2.12 3k5xA1 VAL 299 HG13 0.03 0.00 -0.16 -0.04 0.97 0.81 3k5xA1 VAL 299 HG23 -0.22 0.02 -0.01 -0.04 0.95 0.70 3k5xA1 ALA 300 H -0.04 0.54 -0.11 -0.55 8.40 8.25 3k5xA1 ALA 300 HA -0.06 0.01 0.39 -0.75 4.34 3.92 3k5xA1 ALA 300 HB3 -0.06 0.03 0.04 -0.04 1.41 1.37 3k5xA1 ASP 301 H 0.05 0.49 -0.33 -0.55 8.40 8.06 3k5xA1 ASP 301 HA 0.05 0.02 0.42 -0.75 4.63 4.38 3k5xA1 ASP 301 HB2 0.02 0.25 0.21 -0.04 2.71 3.15 3k5xA1 ASP 301 HB3 -0.06 -0.05 0.04 -0.04 2.70 2.59 3k5xA1 HIS 302 H 0.22 0.38 -0.19 -0.55 8.41 8.27 3k5xA1 HIS 302 HA 0.09 -0.02 0.54 -0.75 4.63 4.49 3k5xA1 HIS 302 HB2 0.06 0.24 0.25 -0.04 3.26 3.77 3k5xA1 HIS 302 HB3 0.07 -0.13 0.10 -0.04 3.20 3.19 3k5xA1 HIS 302 HD2 0.03 0.33 0.10 -0.04 6.97 7.39 3k5xA1 HIS 302 HE1 0.02 0.21 0.08 -0.04 7.75 8.01 3k5xA1 LEU 303 H 0.16 0.48 -0.03 -0.55 8.37 8.43 3k5xA1 LEU 303 HA 0.22 0.01 0.41 -0.75 4.35 4.23 3k5xA1 LEU 303 HB2 0.00 0.06 0.14 -0.04 1.64 1.81 3k5xA1 LEU 303 HB3 0.11 0.00 -0.03 -0.04 1.64 1.69 3k5xA1 LEU 303 HG 0.09 -0.01 0.03 -0.04 1.64 1.71 3k5xA1 LEU 303 HD13 -0.14 -0.00 -0.08 -0.04 0.93 0.67 3k5xA1 LEU 303 HD23 0.15 0.01 0.05 -0.04 0.89 1.06 3k5xA1 ASP 304 H 0.23 0.63 -0.18 -0.55 8.40 8.53 3k5xA1 ASP 304 HA 0.44 0.03 0.40 -0.75 4.63 4.74 3k5xA1 ASP 304 HB2 0.16 0.11 0.18 -0.04 2.71 3.12 3k5xA1 ASP 304 HB3 0.16 -0.03 -0.02 -0.04 2.70 2.77 3k5xA1 HIS 305 H 0.19 0.45 -0.13 -0.55 8.41 8.38 3k5xA1 HIS 305 HA 0.02 0.06 0.47 -0.75 4.63 4.44 3k5xA1 HIS 305 HB2 -0.02 0.06 0.12 -0.04 3.26 3.39 3k5xA1 HIS 305 HB3 -0.01 0.04 0.16 -0.04 3.20 3.35 3k5xA1 HIS 305 HD2 -0.02 -0.07 -0.12 -0.04 6.97 6.72 3k5xA1 HIS 305 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 3k5xA1 MET 306 H 0.15 0.69 -0.03 -0.55 8.47 8.73 3k5xA1 MET 306 HA -0.04 -0.05 0.42 -0.75 4.52 4.09 3k5xA1 MET 306 HB2 0.14 0.09 0.13 -0.04 2.15 2.47 3k5xA1 MET 306 HB3 0.06 0.03 0.00 -0.04 2.03 2.09 3k5xA1 MET 306 HG2 0.05 -0.06 -0.04 -0.04 2.63 2.54 3k5xA1 MET 306 HG3 0.14 0.02 0.07 -0.04 2.56 2.75 3k5xA1 MET 306 HE3 0.01 0.04 -0.11 -0.04 2.10 2.00 3k5xA1 ARG 307 H 0.12 0.60 -0.31 -0.55 8.46 8.32 3k5xA1 ARG 307 HA -0.00 0.02 0.21 -0.75 4.34 3.82 3k5xA1 ARG 307 HB2 0.03 0.05 0.05 -0.04 1.90 1.98 3k5xA1 ARG 307 HB3 -0.09 0.16 0.11 -0.04 1.80 1.94 3k5xA1 ARG 307 HG2 -0.27 0.02 -0.22 -0.04 1.67 1.17 3k5xA1 ARG 307 HG3 -0.25 -0.12 -0.05 -0.04 1.67 1.20 3k5xA1 ARG 307 HD2 -0.77 -0.08 -0.01 -0.04 3.22 2.32 3k5xA1 ARG 307 HD3 -1.85 0.01 -0.03 -0.04 3.22 1.30 3k5xA1 GLU 308 H -0.08 0.39 -0.20 -0.55 8.60 8.16 3k5xA1 GLU 308 HA -0.10 0.02 0.39 -0.75 4.29 3.85 3k5xA1 GLU 308 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 3k5xA1 GLU 308 HB3 -0.18 0.07 0.18 -0.04 1.99 2.02 3k5xA1 GLU 308 HG2 -0.09 0.01 -0.20 -0.04 2.34 2.02 3k5xA1 GLU 308 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 3k5xA1 VAL 309 H -0.22 0.40 -0.17 -0.55 8.24 7.70 3k5xA1 VAL 309 HA -0.11 0.13 0.63 -0.75 4.13 4.03 3k5xA1 VAL 309 HB -0.20 -0.02 0.08 -0.04 2.12 1.93 3k5xA1 VAL 309 HG13 -0.07 -0.04 -0.14 -0.04 0.97 0.68 3k5xA1 VAL 309 HG23 -0.41 0.00 -0.01 -0.04 0.95 0.49 3k5xA1 ALA 310 H -0.07 0.56 0.06 -0.55 8.40 8.41 3k5xA1 ALA 310 HA -0.04 0.18 0.60 -0.75 4.34 4.32 3k5xA1 ALA 310 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 3k5xA1 GLY 311 H -0.01 0.25 -0.11 -0.55 8.43 8.02 3k5xA1 GLY 311 HA2 -0.02 0.09 0.37 -0.51 4.01 3.94 3k5xA1 GLY 311 HA3 0.11 0.16 0.77 -0.51 4.01 4.54 3k5xA1 VAL 312 H -0.07 0.17 0.14 -0.55 8.24 7.93 3k5xA1 VAL 312 HA -0.03 0.07 0.35 -0.75 4.13 3.77 3k5xA1 VAL 312 HB -0.21 0.01 0.14 -0.04 2.12 2.01 3k5xA1 VAL 312 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.80 3k5xA1 VAL 312 HG23 -0.06 -0.02 0.08 -0.04 0.95 0.91 3k5xA1 ASP 313 H -0.11 0.08 -0.37 -0.55 8.40 7.45 3k5xA1 ASP 313 HA -0.15 0.08 0.50 -0.75 4.63 4.30 3k5xA1 ASP 313 HB2 -0.51 0.07 -0.02 -0.04 2.71 2.20 3k5xA1 ASP 313 HB3 -0.35 0.07 0.11 -0.04 2.70 2.49 3k5xA1 HIS 314 H -0.04 0.42 -0.57 -0.55 8.41 7.68 3k5xA1 HIS 314 HA 0.02 0.33 0.87 -0.75 4.63 5.10 3k5xA1 HIS 314 HB2 0.01 0.02 -0.11 -0.04 3.26 3.14 3k5xA1 HIS 314 HB3 0.02 -0.07 0.06 -0.04 3.20 3.18 3k5xA1 HIS 314 HD2 -0.01 0.12 -0.03 -0.04 6.97 7.00 3k5xA1 HIS 314 HE1 0.00 0.03 -0.03 -0.04 7.75 7.72 3k5xA1 LEU 315 H 0.04 0.31 -0.21 -0.55 8.37 7.96 3k5xA1 LEU 315 HA 0.09 0.20 1.01 -0.75 4.35 4.90 3k5xA1 LEU 315 HB2 0.17 0.03 -0.00 -0.04 1.64 1.80 3k5xA1 LEU 315 HB3 0.17 -0.03 0.08 -0.04 1.64 1.82 3k5xA1 LEU 315 HG 0.10 0.12 -0.30 -0.04 1.64 1.53 3k5xA1 LEU 315 HD13 0.28 -0.04 -0.11 -0.04 0.93 1.01 3k5xA1 LEU 315 HD23 0.10 0.04 -0.25 -0.04 0.89 0.73 3k5xA1 GLY 316 H 0.08 0.46 0.34 -0.55 8.43 8.76 3k5xA1 GLY 316 HA2 0.07 0.50 0.71 -0.51 4.01 4.78 3k5xA1 GLY 316 HA3 0.04 -0.02 0.25 -0.51 4.01 3.77 3k5xA1 ILE 317 H 0.04 0.42 0.27 -0.55 8.25 8.44 3k5xA1 ILE 317 HA 0.06 0.17 0.94 -0.75 4.18 4.59 3k5xA1 ILE 317 HB 0.07 0.06 0.11 -0.04 1.89 2.10 3k5xA1 ILE 317 HG12 0.16 -0.01 -0.11 -0.04 1.49 1.49 3k5xA1 ILE 317 HG13 0.10 0.04 -0.52 -0.04 1.21 0.78 3k5xA1 ILE 317 HG23 0.24 -0.05 -0.11 -0.04 0.93 0.97 3k5xA1 ILE 317 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.89 3k5xA1 GLY 318 H -0.09 0.90 -0.06 -0.55 8.43 8.64 3k5xA1 GLY 318 HA2 -0.01 -0.21 0.92 -0.51 4.01 4.20 3k5xA1 GLY 318 HA3 0.00 0.47 0.47 -0.51 4.01 4.45 3k5xA1 GLY 319 H -0.15 0.14 0.05 -0.55 8.43 7.93 3k5xA1 GLY 319 HA2 -1.49 0.02 0.36 -0.51 4.01 2.39 3k5xA1 GLY 319 HA3 -0.65 0.03 0.33 -0.51 4.01 3.20 3k5xA1 ASP 320 H -0.10 0.37 -0.04 -0.55 8.40 8.08 3k5xA1 ASP 320 HA 0.04 0.13 0.25 -0.75 4.63 4.30 3k5xA1 ASP 320 HB2 -0.01 0.04 -0.17 -0.04 2.71 2.53 3k5xA1 ASP 320 HB3 -0.09 0.11 0.29 -0.04 2.70 2.97 3k5xA1 TYR 321 H -0.02 0.04 -0.12 -0.55 8.29 7.64 3k5xA1 TYR 321 HA 0.13 0.16 0.38 -0.75 4.56 4.48 3k5xA1 TYR 321 HB2 0.09 -0.02 0.05 -0.04 3.06 3.14 3k5xA1 TYR 321 HB3 0.18 -0.03 -0.07 -0.04 2.98 3.01 3k5xA1 TYR 321 HD2 -0.26 -0.01 -0.05 -0.04 7.15 6.79 3k5xA1 TYR 321 HE2 -0.28 0.14 -0.19 -0.04 6.85 6.48 3k5xA1 ASP 322 H 0.98 0.27 0.19 -0.55 8.40 9.29 3k5xA1 ASP 322 HA 0.09 0.14 0.32 -0.75 4.63 4.43 3k5xA1 ASP 322 HB2 0.25 0.02 -0.32 -0.04 2.71 2.62 3k5xA1 ASP 322 HB3 0.17 0.11 -0.03 -0.04 2.70 2.91 3k5xA1 GLY 323 H 0.17 0.34 -0.35 -0.55 8.43 8.05 3k5xA1 GLY 323 HA2 0.11 0.18 0.84 -0.51 4.01 4.63 3k5xA1 GLY 323 HA3 0.08 -0.04 0.19 -0.51 4.01 3.74 3k5xA1 THR 324 H 0.13 0.09 0.12 -0.55 8.28 8.07 3k5xA1 THR 324 HA 0.02 0.19 0.77 -0.75 4.39 4.62 3k5xA1 THR 324 HB 0.01 -0.01 -0.13 -0.04 4.32 4.15 3k5xA1 THR 324 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 3k5xA1 PRO 325 HA -0.18 0.13 0.58 -0.51 4.44 4.46 3k5xA1 PRO 325 HB2 -1.04 0.05 -0.01 -0.04 2.28 1.24 3k5xA1 PRO 325 HB3 -0.27 0.05 0.06 -0.04 2.02 1.81 3k5xA1 PRO 325 HG2 -0.34 -0.03 0.10 -0.04 2.03 1.72 3k5xA1 PRO 325 HG3 -0.10 0.07 0.06 -0.04 2.03 2.02 3k5xA1 PRO 325 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 3k5xA1 PRO 325 HD3 -0.03 0.17 0.12 -0.04 3.65 3.87 3k5xA1 PHE 326 H -0.04 0.06 -0.03 -0.55 8.34 7.77 3k5xA1 PHE 326 HA 0.06 0.25 0.97 -0.75 4.62 5.14 3k5xA1 PHE 326 HB2 -0.04 -0.10 0.03 -0.04 3.15 3.00 3k5xA1 PHE 326 HB3 -0.04 0.05 0.04 -0.04 3.06 3.08 3k5xA1 PHE 326 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 3k5xA1 PHE 326 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 3k5xA1 PHE 326 HZ 0.09 0.03 -0.04 -0.04 7.32 7.37 3k5xA1 THR 327 H 0.16 0.24 0.16 -0.55 8.28 8.29 3k5xA1 THR 327 HA 0.02 0.18 0.80 -0.75 4.39 4.63 3k5xA1 THR 327 HB 0.02 0.23 -0.11 -0.04 4.32 4.42 3k5xA1 THR 327 HG23 -0.11 -0.00 -0.29 -0.04 1.22 0.78 3k5xA1 PRO 328 HA -0.05 0.07 0.39 -0.51 4.44 4.35 3k5xA1 PRO 328 HB2 -0.16 -0.02 -0.31 -0.04 2.28 1.74 3k5xA1 PRO 328 HB3 -0.10 -0.09 -0.37 -0.04 2.02 1.43 3k5xA1 PRO 328 HG2 -0.16 0.01 -0.01 -0.04 2.03 1.83 3k5xA1 PRO 328 HG3 -0.05 0.05 -0.01 -0.04 2.03 1.98 3k5xA1 PRO 328 HD2 -0.07 0.13 0.08 -0.04 3.68 3.78 3k5xA1 PRO 328 HD3 -0.00 0.20 0.13 -0.04 3.65 3.94 3k5xA1 ASP 329 H -0.05 0.69 0.29 -0.55 8.40 8.79 3k5xA1 ASP 329 HA -0.03 0.07 0.47 -0.75 4.63 4.38 3k5xA1 ASP 329 HB2 -0.05 -0.03 0.21 -0.04 2.71 2.80 3k5xA1 ASP 329 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 3k5xA1 GLY 330 H -0.04 0.17 0.17 -0.55 8.43 8.18 3k5xA1 GLY 330 HA2 -0.05 0.05 0.38 -0.51 4.01 3.88 3k5xA1 GLY 330 HA3 -0.08 0.10 0.66 -0.51 4.01 4.18 3k5xA1 LEU 331 H -0.08 0.53 -0.58 -0.55 8.37 7.69 3k5xA1 LEU 331 HA -0.10 0.11 0.73 -0.75 4.35 4.34 3k5xA1 LEU 331 HB2 -0.22 0.07 -0.08 -0.04 1.64 1.36 3k5xA1 LEU 331 HB3 -0.20 -0.02 0.08 -0.04 1.64 1.45 3k5xA1 LEU 331 HG -0.27 -0.07 -0.55 -0.04 1.64 0.72 3k5xA1 LEU 331 HD13 -0.99 -0.01 -0.13 -0.04 0.93 -0.23 3k5xA1 LEU 331 HD23 -0.31 0.03 -0.13 -0.04 0.89 0.44 3k5xA1 GLY 332 H -0.03 0.02 -0.12 -0.55 8.43 7.75 3k5xA1 GLY 332 HA2 0.02 0.10 0.29 -0.51 4.01 3.91 3k5xA1 GLY 332 HA3 0.00 0.00 0.26 -0.51 4.01 3.76 3k5xA1 ASP 333 H -0.11 0.11 -0.21 -0.55 8.40 7.63 3k5xA1 ASP 333 HA -0.41 0.14 0.48 -0.75 4.63 4.08 3k5xA1 ASP 333 HB2 -0.09 0.25 0.32 -0.04 2.71 3.14 3k5xA1 ASP 333 HB3 0.03 0.20 0.01 -0.04 2.70 2.90 3k5xA1 VAL 334 H -0.40 0.58 0.19 -0.55 8.24 8.06 3k5xA1 VAL 334 HA -0.73 0.05 0.33 -0.75 4.13 3.03 3k5xA1 VAL 334 HB 0.09 0.06 0.09 -0.04 2.12 2.32 3k5xA1 VAL 334 HG13 -0.14 0.00 -0.07 -0.04 0.97 0.73 3k5xA1 VAL 334 HG23 -0.01 0.08 -0.17 -0.04 0.95 0.81 3k5xA1 SER 335 H -0.14 0.00 -0.57 -0.55 8.46 7.21 3k5xA1 SER 335 HA 0.04 0.30 0.68 -0.75 4.49 4.76 3k5xA1 SER 335 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 3k5xA1 SER 335 HB3 -0.02 -0.10 0.05 -0.04 3.93 3.82 3k5xA1 GLY 336 H -0.19 0.39 -0.20 -0.55 8.43 7.88 3k5xA1 GLY 336 HA2 -0.05 0.09 0.47 -0.51 4.01 4.01 3k5xA1 GLY 336 HA3 -0.12 0.01 0.38 -0.51 4.01 3.77 3k5xA1 TYR 337 H -0.04 0.22 -0.18 -0.55 8.29 7.74 3k5xA1 TYR 337 HA 0.09 -0.09 0.32 -0.75 4.56 4.12 3k5xA1 TYR 337 HB2 0.06 0.54 0.16 -0.04 3.06 3.79 3k5xA1 TYR 337 HB3 0.09 -0.05 0.03 -0.04 2.98 3.01 3k5xA1 TYR 337 HD2 0.16 0.10 0.04 -0.04 7.15 7.41 3k5xA1 TYR 337 HE2 0.09 -0.05 0.02 -0.04 6.85 6.87 3k5xA1 PRO 338 HA 0.06 0.04 0.40 -0.51 4.44 4.43 3k5xA1 PRO 338 HB2 0.03 -0.02 0.01 -0.04 2.28 2.25 3k5xA1 PRO 338 HB3 0.03 0.00 0.02 -0.04 2.02 2.04 3k5xA1 PRO 338 HG2 0.05 0.22 0.07 -0.04 2.03 2.33 3k5xA1 PRO 338 HG3 0.07 0.10 -0.06 -0.04 2.03 2.10 3k5xA1 PRO 338 HD2 0.07 0.21 -0.18 -0.04 3.68 3.74 3k5xA1 PRO 338 HD3 0.20 0.28 0.08 -0.04 3.65 4.17 3k5xA1 ASN 339 H -0.00 0.58 -0.18 -0.55 8.53 8.38 3k5xA1 ASN 339 HA -0.03 -0.02 0.46 -0.75 4.76 4.42 3k5xA1 ASN 339 HB2 -0.07 0.28 0.19 -0.04 2.88 3.24 3k5xA1 ASN 339 HB3 -0.06 -0.15 0.07 -0.04 2.79 2.61 3k5xA1 ASN 339 HD21 -0.03 -0.09 0.08 -0.04 7.03 6.95 3k5xA1 ASN 339 HD22 -0.06 0.54 0.29 -0.04 7.74 8.47 3k5xA1 LEU 340 H -0.04 0.40 -0.14 -0.55 8.37 8.05 3k5xA1 LEU 340 HA -0.11 -0.03 0.47 -0.75 4.35 3.92 3k5xA1 LEU 340 HB2 -0.16 -0.05 0.04 -0.04 1.64 1.43 3k5xA1 LEU 340 HB3 0.02 0.21 0.14 -0.04 1.64 1.97 3k5xA1 LEU 340 HG -0.10 0.03 -0.27 -0.04 1.64 1.25 3k5xA1 LEU 340 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.67 3k5xA1 LEU 340 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 3k5xA1 ILE 341 H 0.01 0.55 -0.04 -0.55 8.25 8.21 3k5xA1 ILE 341 HA -0.09 0.02 0.38 -0.75 4.18 3.74 3k5xA1 ILE 341 HB 0.02 0.07 0.12 -0.04 1.89 2.06 3k5xA1 ILE 341 HG12 0.08 0.16 -0.01 -0.04 1.49 1.68 3k5xA1 ILE 341 HG13 0.06 0.10 -0.05 -0.04 1.21 1.28 3k5xA1 ILE 341 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 3k5xA1 ILE 341 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 3k5xA1 ALA 342 H -0.02 0.60 -0.23 -0.55 8.40 8.20 3k5xA1 ALA 342 HA -0.01 0.08 0.35 -0.75 4.34 4.00 3k5xA1 ALA 342 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.32 3k5xA1 GLU 343 H -0.06 0.47 -0.22 -0.55 8.60 8.24 3k5xA1 GLU 343 HA -0.04 -0.00 0.42 -0.75 4.29 3.92 3k5xA1 GLU 343 HB2 -0.06 -0.02 0.10 -0.04 2.09 2.07 3k5xA1 GLU 343 HB3 -0.11 0.17 0.15 -0.04 1.99 2.16 3k5xA1 GLU 343 HG2 -0.07 -0.10 -0.17 -0.04 2.34 1.97 3k5xA1 GLU 343 HG3 -0.07 0.04 -0.24 -0.04 2.34 2.03 3k5xA1 LEU 344 H -0.18 0.54 -0.18 -0.55 8.37 8.01 3k5xA1 LEU 344 HA -0.32 0.02 0.41 -0.75 4.35 3.70 3k5xA1 LEU 344 HB2 -0.35 0.15 0.11 -0.04 1.64 1.51 3k5xA1 LEU 344 HB3 -1.13 -0.06 -0.00 -0.04 1.64 0.40 3k5xA1 LEU 344 HG -0.40 0.22 0.04 -0.04 1.64 1.46 3k5xA1 LEU 344 HD13 -0.81 -0.01 -0.09 -0.04 0.93 -0.03 3k5xA1 LEU 344 HD23 -0.96 -0.03 -0.03 -0.04 0.89 -0.17 3k5xA1 LEU 345 H -0.03 0.54 -0.20 -0.55 8.37 8.13 3k5xA1 LEU 345 HA 0.11 0.15 0.45 -0.75 4.35 4.31 3k5xA1 LEU 345 HB2 0.02 0.11 0.21 -0.04 1.64 1.94 3k5xA1 LEU 345 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 3k5xA1 LEU 345 HG 0.04 0.09 0.00 -0.04 1.64 1.73 3k5xA1 LEU 345 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 3k5xA1 LEU 345 HD23 0.08 0.03 -0.05 -0.04 0.89 0.91 3k5xA1 ASP 346 H 0.01 0.47 -0.18 -0.55 8.40 8.15 3k5xA1 ASP 346 HA 0.04 0.03 0.44 -0.75 4.63 4.38 3k5xA1 ASP 346 HB2 0.01 0.13 0.17 -0.04 2.71 2.97 3k5xA1 ASP 346 HB3 0.02 -0.05 0.09 -0.04 2.70 2.71 3k5xA1 ARG 347 H 0.08 0.26 -0.53 -0.55 8.46 7.71 3k5xA1 ARG 347 HA 0.10 0.10 0.69 -0.75 4.34 4.47 3k5xA1 ARG 347 HB2 0.23 0.04 0.12 -0.04 1.90 2.24 3k5xA1 ARG 347 HB3 0.23 -0.06 0.15 -0.04 1.80 2.08 3k5xA1 ARG 347 HG2 0.07 -0.03 -0.04 -0.04 1.67 1.62 3k5xA1 ARG 347 HG3 0.03 0.29 -0.00 -0.04 1.67 1.95 3k5xA1 ARG 347 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 3k5xA1 ARG 347 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 3k5xA1 GLY 348 H 0.15 0.46 -0.42 -0.55 8.43 8.07 3k5xA1 GLY 348 HA2 0.10 0.02 0.27 -0.51 4.01 3.88 3k5xA1 GLY 348 HA3 0.09 0.09 0.63 -0.51 4.01 4.31 3k5xA1 TRP 349 H 0.52 0.49 -0.02 -0.55 7.97 8.41 3k5xA1 TRP 349 HA 0.01 -0.01 0.45 -0.75 4.62 4.32 3k5xA1 TRP 349 HB2 0.02 0.00 -0.20 -0.04 3.23 3.02 3k5xA1 TRP 349 HB3 0.02 -0.03 -0.09 -0.04 3.23 3.09 3k5xA1 TRP 349 HD1 0.02 0.09 -0.15 -0.04 7.22 7.13 3k5xA1 TRP 349 HE1 0.02 -0.00 -0.05 -0.04 10.20 10.12 3k5xA1 TRP 349 HE3 0.02 -0.04 -0.19 -0.04 7.59 7.35 3k5xA1 TRP 349 HZ2 0.03 -0.01 -0.40 -0.04 7.44 7.02 3k5xA1 TRP 349 HZ3 0.03 0.07 -0.08 -0.04 7.13 7.11 3k5xA1 TRP 349 HH2 0.03 0.04 -0.08 -0.04 7.19 7.14 3k5xA1 SER 350 H 0.06 0.04 0.20 -0.55 8.46 8.21 3k5xA1 SER 350 HA 0.08 0.24 0.57 -0.75 4.49 4.63 3k5xA1 SER 350 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 3k5xA1 SER 350 HB3 0.01 0.17 0.16 -0.04 3.93 4.22 3k5xA1 GLN 351 H 0.06 0.21 0.17 -0.55 8.47 8.36 3k5xA1 GLN 351 HA 0.09 0.15 0.43 -0.75 4.36 4.27 3k5xA1 GLN 351 HB2 0.05 -0.03 0.15 -0.04 2.15 2.27 3k5xA1 GLN 351 HB3 0.06 0.08 0.03 -0.04 2.02 2.15 3k5xA1 GLN 351 HG2 0.06 0.05 0.03 -0.04 2.40 2.50 3k5xA1 GLN 351 HG3 0.06 -0.01 0.08 -0.04 2.39 2.47 3k5xA1 GLN 351 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 3k5xA1 GLN 351 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3k5xA1 SER 352 H 0.03 0.08 -0.09 -0.55 8.46 7.93 3k5xA1 SER 352 HA -0.04 0.16 0.48 -0.75 4.49 4.33 3k5xA1 SER 352 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.92 3k5xA1 SER 352 HB3 -0.03 0.07 0.00 -0.04 3.93 3.93 3k5xA1 ASP 353 H 0.05 0.01 -0.32 -0.55 8.40 7.58 3k5xA1 ASP 353 HA 0.02 0.09 0.38 -0.75 4.63 4.36 3k5xA1 ASP 353 HB2 0.19 0.15 0.11 -0.04 2.71 3.12 3k5xA1 ASP 353 HB3 0.12 0.05 -0.02 -0.04 2.70 2.81 3k5xA1 LEU 354 H 0.17 0.50 -0.25 -0.55 8.37 8.25 3k5xA1 LEU 354 HA 0.23 0.02 0.44 -0.75 4.35 4.28 3k5xA1 LEU 354 HB2 0.12 0.11 0.08 -0.04 1.64 1.91 3k5xA1 LEU 354 HB3 0.11 -0.00 -0.01 -0.04 1.64 1.69 3k5xA1 LEU 354 HG 0.31 0.03 -0.13 -0.04 1.64 1.81 3k5xA1 LEU 354 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.82 3k5xA1 LEU 354 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 3k5xA1 ALA 355 H 0.04 0.37 -0.21 -0.55 8.40 8.05 3k5xA1 ALA 355 HA 0.10 0.16 0.49 -0.75 4.34 4.34 3k5xA1 ALA 355 HB3 -0.36 0.02 0.12 -0.04 1.41 1.15 3k5xA1 LYS 356 H 0.03 0.39 -0.34 -0.55 8.42 7.93 3k5xA1 LYS 356 HA 0.01 -0.11 0.54 -0.75 4.32 4.00 3k5xA1 LYS 356 HB2 0.04 0.18 0.18 -0.04 1.87 2.23 3k5xA1 LYS 356 HB3 -0.00 0.06 0.02 -0.04 1.79 1.82 3k5xA1 LYS 356 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 3k5xA1 LYS 356 HG3 -0.04 0.12 0.06 -0.04 1.46 1.55 3k5xA1 LYS 356 HD2 -0.03 -0.06 -0.08 -0.04 1.69 1.49 3k5xA1 LYS 356 HD3 -0.05 -0.00 -0.14 -0.04 1.68 1.44 3k5xA1 LYS 356 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.88 3k5xA1 LYS 356 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.79 3k5xA1 LEU 357 H 0.14 0.39 -0.06 -0.55 8.37 8.29 3k5xA1 LEU 357 HA 0.12 0.20 0.27 -0.75 4.35 4.19 3k5xA1 LEU 357 HB2 0.30 -0.00 0.06 -0.04 1.64 1.95 3k5xA1 LEU 357 HB3 0.16 0.06 0.13 -0.04 1.64 1.94 3k5xA1 LEU 357 HG 0.09 0.00 -0.40 -0.04 1.64 1.29 3k5xA1 LEU 357 HD13 0.15 0.00 -0.19 -0.04 0.93 0.85 3k5xA1 LEU 357 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 3k5xA1 THR 358 H 0.13 0.48 -0.22 -0.55 8.28 8.13 3k5xA1 THR 358 HA 0.10 -0.02 0.64 -0.75 4.39 4.36 3k5xA1 THR 358 HB 0.16 -0.02 -0.35 -0.04 4.32 4.06 3k5xA1 THR 358 HG23 0.10 -0.02 -0.03 -0.04 1.22 1.23 3k5xA1 TRP 359 H 0.29 0.35 0.01 -0.55 7.97 8.07 3k5xA1 TRP 359 HA 0.07 0.15 1.15 -0.75 4.62 5.23 3k5xA1 TRP 359 HB2 0.16 0.34 -0.15 -0.04 3.23 3.55 3k5xA1 TRP 359 HB3 0.25 -0.02 0.17 -0.04 3.23 3.58 3k5xA1 TRP 359 HD1 0.25 -0.05 -0.17 -0.04 7.22 7.21 3k5xA1 TRP 359 HE1 0.13 -0.05 -0.07 -0.04 10.20 10.16 3k5xA1 TRP 359 HE3 0.04 0.18 -0.29 -0.04 7.59 7.47 3k5xA1 TRP 359 HZ2 0.03 -0.08 -0.31 -0.04 7.44 7.03 3k5xA1 TRP 359 HZ3 -0.01 -0.03 -0.35 -0.04 7.13 6.69 3k5xA1 TRP 359 HH2 -0.00 0.15 -0.04 -0.04 7.19 7.26 3k5xA1 LYS 360 H 0.21 0.57 0.29 -0.55 8.42 8.94 3k5xA1 LYS 360 HA 0.07 0.01 0.37 -0.75 4.32 4.01 3k5xA1 LYS 360 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 3k5xA1 LYS 360 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 3k5xA1 LYS 360 HG2 0.19 -0.00 0.02 -0.04 1.46 1.62 3k5xA1 LYS 360 HG3 -0.07 0.09 0.02 -0.04 1.46 1.46 3k5xA1 LYS 360 HD2 -0.21 -0.03 -0.09 -0.04 1.69 1.32 3k5xA1 LYS 360 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 3k5xA1 LYS 360 HE2 -0.17 0.02 -0.01 -0.04 2.99 2.79 3k5xA1 LYS 360 HE3 -1.29 0.03 -0.02 -0.04 2.99 1.67 3k5xA1 ASN 361 H -0.00 0.59 0.02 -0.55 8.53 8.59 3k5xA1 ASN 361 HA -0.04 0.05 0.46 -0.75 4.76 4.47 3k5xA1 ASN 361 HB2 -0.00 0.17 0.06 -0.04 2.88 3.07 3k5xA1 ASN 361 HB3 -0.02 -0.01 -0.10 -0.04 2.79 2.62 3k5xA1 ASN 361 HD21 -0.01 0.29 0.07 -0.04 7.03 7.34 3k5xA1 ASN 361 HD22 0.03 0.52 -0.02 -0.04 7.74 8.23 3k5xA1 ALA 362 H -0.08 0.26 -0.23 -0.55 8.40 7.80 3k5xA1 ALA 362 HA -0.04 0.02 0.31 -0.75 4.34 3.87 3k5xA1 ALA 362 HB3 -0.11 0.04 0.03 -0.04 1.41 1.34 3k5xA1 VAL 363 H -0.30 0.45 -0.17 -0.55 8.24 7.68 3k5xA1 VAL 363 HA -0.17 -0.02 0.46 -0.75 4.13 3.65 3k5xA1 VAL 363 HB -0.16 0.11 0.09 -0.04 2.12 2.11 3k5xA1 VAL 363 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 3k5xA1 VAL 363 HG23 -0.78 0.04 -0.00 -0.04 0.95 0.17 3k5xA1 ARG 364 H -0.06 0.56 -0.13 -0.55 8.46 8.28 3k5xA1 ARG 364 HA 0.00 -0.04 0.43 -0.75 4.34 3.97 3k5xA1 ARG 364 HB2 -0.01 0.01 0.17 -0.04 1.90 2.02 3k5xA1 ARG 364 HB3 -0.02 0.19 0.21 -0.04 1.80 2.14 3k5xA1 ARG 364 HG2 0.01 -0.02 -0.11 -0.04 1.67 1.50 3k5xA1 ARG 364 HG3 0.00 -0.09 0.06 -0.04 1.67 1.60 3k5xA1 ARG 364 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3k5xA1 ARG 364 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 3k5xA1 VAL 365 H -0.02 0.61 -0.12 -0.55 8.24 8.15 3k5xA1 VAL 365 HA 0.02 0.09 0.41 -0.75 4.13 3.90 3k5xA1 VAL 365 HB -0.00 0.04 0.08 -0.04 2.12 2.19 3k5xA1 VAL 365 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.65 3k5xA1 VAL 365 HG23 0.02 0.07 -0.03 -0.04 0.95 0.97 3k5xA1 LEU 366 H 0.01 0.51 -0.14 -0.55 8.37 8.20 3k5xA1 LEU 366 HA 0.06 0.09 0.47 -0.75 4.35 4.22 3k5xA1 LEU 366 HB2 0.09 0.05 0.07 -0.04 1.64 1.82 3k5xA1 LEU 366 HB3 0.01 0.00 0.12 -0.04 1.64 1.74 3k5xA1 LEU 366 HG 0.06 -0.13 -0.10 -0.04 1.64 1.42 3k5xA1 LEU 366 HD13 0.14 0.03 0.09 -0.04 0.93 1.15 3k5xA1 LEU 366 HD23 0.04 0.00 -0.28 -0.04 0.89 0.61 3k5xA1 ASP 367 H 0.01 0.59 -0.13 -0.55 8.40 8.32 3k5xA1 ASP 367 HA 0.03 -0.10 0.49 -0.75 4.63 4.30 3k5xA1 ASP 367 HB2 0.02 -0.06 0.16 -0.04 2.71 2.79 3k5xA1 ASP 367 HB3 0.02 0.23 0.23 -0.04 2.70 3.13 3k5xA1 ALA 368 H 0.02 0.58 -0.16 -0.55 8.40 8.30 3k5xA1 ALA 368 HA 0.02 -0.04 0.49 -0.75 4.34 4.05 3k5xA1 ALA 368 HB3 0.02 0.06 0.16 -0.04 1.41 1.61 3k5xA1 ALA 369 H 0.03 0.49 -0.13 -0.55 8.40 8.24 3k5xA1 ALA 369 HA 0.02 0.00 0.45 -0.75 4.34 4.06 3k5xA1 ALA 369 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 3k5xA1 GLU 370 H 0.04 0.42 -0.18 -0.55 8.60 8.33 3k5xA1 GLU 370 HA 0.04 0.09 0.51 -0.75 4.29 4.18 3k5xA1 GLU 370 HB2 0.04 0.16 0.26 -0.04 2.09 2.51 3k5xA1 GLU 370 HB3 0.04 -0.09 0.09 -0.04 1.99 1.99 3k5xA1 GLU 370 HG2 0.08 0.03 0.13 -0.04 2.34 2.54 3k5xA1 GLU 370 HG3 0.07 0.22 0.18 -0.04 2.34 2.76 3k5xA1 ASP 371 H 0.02 0.51 -0.08 -0.55 8.40 8.30 3k5xA1 ASP 371 HA 0.01 -0.04 0.48 -0.75 4.63 4.33 3k5xA1 ASP 371 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 3k5xA1 ASP 371 HB3 0.01 0.14 0.21 -0.04 2.70 3.02 3k5xA1 VAL 372 H 0.01 0.67 -0.00 -0.55 8.24 8.37 3k5xA1 VAL 372 HA -0.00 -0.03 0.45 -0.75 4.13 3.80 3k5xA1 VAL 372 HB -0.00 0.11 0.18 -0.04 2.12 2.36 3k5xA1 VAL 372 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 3k5xA1 VAL 372 HG23 0.00 0.03 0.14 -0.04 0.95 1.08 3k5xA1 SER 373 H -0.01 0.51 -0.22 -0.55 8.46 8.19 3k5xA1 SER 373 HA -0.04 0.06 0.47 -0.75 4.49 4.23 3k5xA1 SER 373 HB2 -0.04 -0.00 -0.10 -0.04 3.95 3.76 3k5xA1 SER 373 HB3 -0.01 0.02 0.18 -0.04 3.93 4.08 3k5xA1 ARG 374 H -0.00 0.52 -0.13 -0.55 8.46 8.30 3k5xA1 ARG 374 HA -0.01 -0.01 0.42 -0.75 4.34 4.00 3k5xA1 ARG 374 HB2 0.00 0.17 0.22 -0.04 1.90 2.26 3k5xA1 ARG 374 HB3 0.00 -0.09 0.02 -0.04 1.80 1.69 3k5xA1 ARG 374 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 3k5xA1 ARG 374 HG3 0.01 0.23 0.11 -0.04 1.67 1.98 3k5xA1 ARG 374 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 3k5xA1 ARG 374 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 3k5xA1 GLY 375 H -0.01 0.44 -0.20 -0.55 8.43 8.12 3k5xA1 GLY 375 HA2 -0.01 -0.02 0.43 -0.51 4.01 3.90 3k5xA1 GLY 375 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 3k5xA1 LEU 376 H -0.02 0.60 -0.00 -0.55 8.37 8.40 3k5xA1 LEU 376 HA -0.02 -0.03 0.49 -0.75 4.35 4.04 3k5xA1 LEU 376 HB2 -0.04 0.18 0.14 -0.04 1.64 1.88 3k5xA1 LEU 376 HB3 -0.04 -0.09 0.01 -0.04 1.64 1.48 3k5xA1 LEU 376 HG -0.02 0.14 0.04 -0.04 1.64 1.75 3k5xA1 LEU 376 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 3k5xA1 LEU 376 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 3k5xA1 ARG 377 H -0.03 0.77 -0.03 -0.55 8.46 8.62 3k5xA1 ARG 377 HA -0.03 0.07 0.50 -0.75 4.34 4.12 3k5xA1 ARG 377 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 3k5xA1 ARG 377 HB3 -0.02 -0.12 0.05 -0.04 1.80 1.66 3k5xA1 ARG 377 HG2 -0.06 -0.15 0.02 -0.04 1.67 1.44 3k5xA1 ARG 377 HG3 -0.06 0.31 0.15 -0.04 1.67 2.03 3k5xA1 ARG 377 HD2 -0.03 -0.14 0.01 -0.04 3.22 3.02 3k5xA1 ARG 377 HD3 -0.09 -0.00 0.03 -0.04 3.22 3.12 3k5xA1 ALA 378 H -0.01 0.36 -0.32 -0.55 8.40 7.87 3k5xA1 ALA 378 HA -0.01 0.03 0.58 -0.75 4.34 4.19 3k5xA1 ALA 378 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 3k5xA1 ALA 379 H -0.02 0.27 -0.24 -0.55 8.40 7.87 3k5xA1 ALA 379 HA -0.01 0.03 0.64 -0.75 4.34 4.24 3k5xA1 ALA 379 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 3k5xA1 ARG 380 H -0.02 0.59 0.00 -0.55 8.46 8.48 3k5xA1 ARG 380 HA -0.01 0.04 0.59 -0.75 4.34 4.20 3k5xA1 ARG 380 HB2 -0.02 -0.13 0.13 -0.04 1.90 1.84 3k5xA1 ARG 380 HB3 -0.02 0.00 -0.20 -0.04 1.80 1.54 3k5xA1 ARG 380 HG2 -0.03 0.06 -0.04 -0.04 1.67 1.63 3k5xA1 ARG 380 HG3 -0.03 0.18 -0.32 -0.04 1.67 1.45 3k5xA1 ARG 380 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 3k5xA1 ARG 380 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 3k5xA1 GLY 381 H -0.02 0.01 0.12 -0.55 8.43 8.00 3k5xA1 GLY 381 HA2 -0.02 0.22 0.70 -0.51 4.01 4.40 3k5xA1 GLY 381 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.79 3k5xA1 PRO 382 HA -0.04 0.08 0.45 -0.51 4.44 4.41 3k5xA1 PRO 382 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.21 3k5xA1 PRO 382 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 3k5xA1 PRO 382 HG2 -0.02 -0.03 -0.01 -0.04 2.03 1.94 3k5xA1 PRO 382 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 3k5xA1 PRO 382 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 3k5xA1 PRO 382 HD3 -0.02 0.21 0.18 -0.04 3.65 3.98 3k5xA1 SER 383 H -0.05 0.10 0.14 -0.55 8.46 8.11 3k5xA1 SER 383 HA -0.03 0.15 0.62 -0.75 4.49 4.48 3k5xA1 SER 383 HB2 -0.06 0.12 0.09 -0.04 3.95 4.06 3k5xA1 SER 383 HB3 -0.07 0.00 0.12 -0.04 3.93 3.94 3k5xA1 ASN 384 H -0.01 0.17 0.15 -0.55 8.53 8.30 3k5xA1 ASN 384 HA 0.01 0.17 0.78 -0.75 4.76 4.96 3k5xA1 ASN 384 HB2 -0.00 0.10 -0.03 -0.04 2.88 2.90 3k5xA1 ASN 384 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 3k5xA1 ASN 384 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 3k5xA1 ASN 384 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 3k5xA1 ALA 385 H 0.01 0.03 -0.11 -0.55 8.40 7.78 3k5xA1 ALA 385 HA 0.04 0.08 0.47 -0.75 4.34 4.17 3k5xA1 ALA 385 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3k5xA1 THR 386 H 0.05 0.12 0.23 -0.55 8.28 8.13 3k5xA1 THR 386 HA 0.02 0.29 0.97 -0.75 4.39 4.91 3k5xA1 THR 386 HB -0.07 -0.03 0.20 -0.04 4.32 4.37 3k5xA1 THR 386 HG23 -0.00 0.07 -0.01 -0.04 1.22 1.24 3k5xA1 ILE 387 H -0.46 0.31 0.21 -0.55 8.25 7.76 3k5xA1 ILE 387 HA -0.57 0.04 0.45 -0.75 4.18 3.35 3k5xA1 ILE 387 HB -1.41 0.07 0.13 -0.04 1.89 0.64 3k5xA1 ILE 387 HG12 -0.13 0.06 -0.04 -0.04 1.49 1.33 3k5xA1 ILE 387 HG13 -0.26 -0.10 0.06 -0.04 1.21 0.87 3k5xA1 ILE 387 HG23 -0.23 0.03 0.02 -0.04 0.93 0.71 3k5xA1 ILE 387 HD13 0.05 0.02 -0.07 -0.04 0.88 0.85 3k5xA1 GLU 388 H -0.13 0.08 -0.12 -0.55 8.60 7.88 3k5xA1 GLU 388 HA -0.04 0.11 0.40 -0.75 4.29 4.01 3k5xA1 GLU 388 HB2 -0.04 -0.06 0.07 -0.04 2.09 2.02 3k5xA1 GLU 388 HB3 -0.02 0.11 -0.03 -0.04 1.99 2.00 3k5xA1 GLU 388 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 3k5xA1 GLU 388 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 3k5xA1 GLN 389 H -0.02 -0.03 -0.25 -0.55 8.47 7.62 3k5xA1 GLN 389 HA 0.00 0.13 0.39 -0.75 4.36 4.13 3k5xA1 GLN 389 HB2 0.03 -0.03 0.16 -0.04 2.15 2.26 3k5xA1 GLN 389 HB3 0.02 0.08 0.02 -0.04 2.02 2.10 3k5xA1 GLN 389 HG2 0.00 0.08 0.03 -0.04 2.40 2.48 3k5xA1 GLN 389 HG3 -0.00 -0.13 0.08 -0.04 2.39 2.30 3k5xA1 GLN 389 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 3k5xA1 GLN 389 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 3k5xA1 LEU 390 H 0.04 0.26 -0.15 -0.55 8.37 7.98 3k5xA1 LEU 390 HA 0.05 0.22 0.64 -0.75 4.35 4.50 3k5xA1 LEU 390 HB2 0.20 -0.08 -0.00 -0.04 1.64 1.71 3k5xA1 LEU 390 HB3 0.10 -0.07 -0.14 -0.04 1.64 1.50 3k5xA1 LEU 390 HG 0.12 0.01 -0.01 -0.04 1.64 1.71 3k5xA1 LEU 390 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 3k5xA1 LEU 390 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 3k5xA1 ASP 391 H 0.03 0.57 -0.10 -0.55 8.40 8.35 3k5xA1 ASP 391 HA 0.06 0.19 0.79 -0.75 4.63 4.91 3k5xA1 ASP 391 HB2 0.03 0.19 0.14 -0.04 2.71 3.03 3k5xA1 ASP 391 HB3 0.06 0.04 0.10 -0.04 2.70 2.86