============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TRP 29 1.040 13.461 -11.129 15.018 -99.200 -91.000 TRP6 29 1.020 14.609 -9.063 14.992 -99.200 -91.000 TRP 40 1.040 1.489 -7.097 2.583 -99.200 -91.000 TRP6 40 1.020 3.478 -7.009 1.303 -99.200 -91.000 HIS 52 0.900 -14.608 -10.044 -10.176 -99.200 -91.000 TYR 101 0.840 10.429 -4.136 15.961 -99.200 -91.000 TYR 102 0.840 10.041 -9.024 13.769 -99.200 -91.000 TRP 104 1.040 13.236 0.370 8.848 -99.200 -91.000 TRP6 104 1.020 14.241 2.509 8.819 -99.200 -91.000 HIS 111 0.900 32.074 -9.540 -1.464 -99.200 -91.000 PHE 128 1.000 51.072 -7.015 7.648 -99.200 -91.000 TRP 129 1.040 53.786 1.965 2.897 -99.200 -91.000 TRP6 129 1.020 54.255 3.774 4.346 -99.200 -91.000 TRP 135 1.040 61.629 -1.357 24.451 -99.200 -91.000 TRP6 135 1.020 60.236 -2.352 26.079 -99.200 -91.000 HIS 138 0.900 56.500 -3.011 23.025 -99.200 -91.000 PHE 142 1.000 56.796 -5.363 14.074 -99.200 -91.000 TYR 152 0.840 61.723 -6.444 12.694 -99.200 -91.000 TRP 157 1.040 65.633 5.107 21.945 -99.200 -91.000 TRP6 157 1.020 63.611 6.279 21.607 -99.200 -91.000 HIS 162 0.900 48.031 9.175 23.375 -99.200 -91.000 PHE 174 1.000 45.226 14.246 28.325 -99.200 -91.000 PHE 185 1.000 34.073 15.819 26.941 -99.200 -91.000 TYR 186 0.840 40.658 16.097 23.219 -99.200 -91.000 TYR 187 0.840 40.584 22.833 28.913 -99.200 -91.000 PHE 202 1.000 48.321 15.135 3.997 -99.200 -91.000 PHE 212 1.000 36.399 11.820 -2.966 -99.200 -91.000 TYR 219 0.840 29.973 21.134 13.189 -99.200 -91.000 PHE 224 1.000 15.274 12.721 8.391 -99.200 -91.000 PHE 232 1.000 15.848 1.832 14.561 -99.200 -91.000 PHE 235 1.000 19.035 6.928 17.436 -99.200 -91.000 TYR 240 0.840 27.317 12.489 24.364 -99.200 -91.000 TYR 248 0.840 18.298 12.308 18.135 -99.200 -91.000 HIS 255 0.900 25.943 8.545 11.641 -99.200 -91.000 HIS 261 0.900 22.232 14.547 -2.401 -99.200 -91.000 TYR 275 0.840 28.301 15.237 -1.615 -99.200 -91.000 PHE 282 1.000 30.181 17.112 19.254 -99.200 -91.000 PHE 297 1.000 43.372 4.949 19.765 -99.200 -91.000 HIS 300 0.900 32.896 10.899 26.537 -99.200 -91.000 PHE 302 1.000 36.221 11.313 16.957 -99.200 -91.000 HIS 303 0.900 38.554 19.106 15.821 -99.200 -91.000 PHE 308 1.000 27.715 9.153 2.396 -99.200 -91.000 TYR 310 0.840 24.953 10.150 -1.491 -99.200 -91.000 TRP 317 1.040 30.804 -4.871 -3.927 -99.200 -91.000 TRP6 317 1.020 31.083 -5.183 -1.606 -99.200 -91.000 TRP 319 1.040 33.400 4.806 -6.797 -99.200 -91.000 TRP6 319 1.020 35.076 6.459 -6.610 -99.200 -91.000 HIS 320 0.900 35.056 -1.558 1.008 -99.200 -91.000 PHE 331 1.000 46.644 7.563 8.513 -99.200 -91.000 TYR 338 0.840 49.291 1.596 5.764 -99.200 -91.000 TYR 350 0.840 22.858 -5.160 13.781 -99.200 -91.000 TYR 356 0.840 39.031 -3.741 2.186 -99.200 -91.000 TRP 361 1.040 54.926 -0.379 15.423 -99.200 -91.000 TRP6 361 1.020 54.203 -2.264 16.653 -99.200 -91.000 PHE 368 1.000 50.727 -3.444 13.283 -99.200 -91.000 TRP 380 1.040 21.415 -2.099 6.604 -99.200 -91.000 TRP6 380 1.020 21.415 -0.577 8.404 -99.200 -91.000 PHE 389 1.000 20.996 4.436 -9.744 -99.200 -91.000 TYR 399 0.840 15.616 1.660 -2.225 -99.200 -91.000 HIS 401 0.900 25.175 -1.079 -3.836 -99.200 -91.000 HIS 421 0.900 56.986 10.459 11.881 -99.200 -91.000 TRP 435 1.040 58.194 19.731 7.794 -99.200 -91.000 TRP6 435 1.020 60.328 19.375 6.869 -99.200 -91.000 TYR 437 0.840 48.779 21.352 4.478 -99.200 -91.000 PHE 440 1.000 54.426 23.008 14.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zr3A1 MET 1 HA -0.73 0.10 0.21 -0.75 4.52 3.34 2zr3A1 MET 1 HB2 -1.71 -0.01 -0.03 -0.04 2.15 0.36 2zr3A1 MET 1 HB3 -1.01 -0.05 -0.11 -0.04 2.03 0.81 2zr3A1 MET 1 HG2 -0.40 -0.03 -0.51 -0.04 2.63 1.66 2zr3A1 MET 1 HG3 -0.43 -0.07 -0.20 -0.04 2.56 1.82 2zr3A1 MET 1 HE3 0.19 -0.03 -0.01 -0.04 2.10 2.21 2zr3A1 LEU 2 H -0.15 0.38 0.12 -0.55 8.37 8.17 2zr3A1 LEU 2 HA -0.01 0.11 0.73 -0.75 4.35 4.42 2zr3A1 LEU 2 HB2 0.06 0.10 0.11 -0.04 1.64 1.87 2zr3A1 LEU 2 HB3 0.05 -0.12 -0.13 -0.04 1.64 1.41 2zr3A1 LEU 2 HG 0.21 0.20 -0.24 -0.04 1.64 1.77 2zr3A1 LEU 2 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 2zr3A1 LEU 2 HD23 0.10 -0.04 0.05 -0.04 0.89 0.95 2zr3A1 ASP 3 H 0.02 0.12 0.14 -0.55 8.40 8.14 2zr3A1 ASP 3 HA 0.00 0.16 0.57 -0.75 4.63 4.61 2zr3A1 ASP 3 HB2 0.04 0.14 0.13 -0.04 2.71 2.98 2zr3A1 ASP 3 HB3 0.06 -0.04 0.22 -0.04 2.70 2.90 2zr3A1 ILE 4 H 0.04 0.29 0.20 -0.55 8.25 8.23 2zr3A1 ILE 4 HA 0.06 0.08 0.29 -0.75 4.18 3.85 2zr3A1 ILE 4 HB 0.06 0.09 0.16 -0.04 1.89 2.15 2zr3A1 ILE 4 HG12 0.03 0.06 0.03 -0.04 1.49 1.56 2zr3A1 ILE 4 HG13 0.09 0.03 0.01 -0.04 1.21 1.30 2zr3A1 ILE 4 HG23 0.15 -0.03 -0.12 -0.04 0.93 0.89 2zr3A1 ILE 4 HD13 0.12 -0.01 0.01 -0.04 0.88 0.96 2zr3A1 LYS 5 H 0.08 0.09 -0.29 -0.55 8.42 7.75 2zr3A1 LYS 5 HA 0.08 0.07 0.35 -0.75 4.32 4.08 2zr3A1 LYS 5 HB2 0.08 -0.02 0.03 -0.04 1.87 1.92 2zr3A1 LYS 5 HB3 0.07 0.04 0.00 -0.04 1.79 1.86 2zr3A1 LYS 5 HG2 0.10 -0.05 0.04 -0.04 1.46 1.51 2zr3A1 LYS 5 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 2zr3A1 LYS 5 HD2 0.07 0.03 0.01 -0.04 1.69 1.75 2zr3A1 LYS 5 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 2zr3A1 LYS 5 HE2 0.08 0.03 0.00 -0.04 2.99 3.05 2zr3A1 LYS 5 HE3 0.07 0.02 -0.01 -0.04 2.99 3.04 2zr3A1 LEU 6 H 0.07 0.22 -0.19 -0.55 8.37 7.92 2zr3A1 LEU 6 HA 0.05 0.03 0.33 -0.75 4.35 4.02 2zr3A1 LEU 6 HB2 0.06 -0.06 0.16 -0.04 1.64 1.76 2zr3A1 LEU 6 HB3 0.06 0.05 0.05 -0.04 1.64 1.77 2zr3A1 LEU 6 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 2zr3A1 LEU 6 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.80 2zr3A1 LEU 6 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 2zr3A1 ILE 7 H 0.06 0.33 -0.16 -0.55 8.25 7.93 2zr3A1 ILE 7 HA 0.05 -0.02 0.26 -0.75 4.18 3.72 2zr3A1 ILE 7 HB 0.07 0.10 0.04 -0.04 1.89 2.06 2zr3A1 ILE 7 HG12 0.08 0.02 -0.05 -0.04 1.49 1.50 2zr3A1 ILE 7 HG13 0.07 -0.05 -0.02 -0.04 1.21 1.17 2zr3A1 ILE 7 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 2zr3A1 ILE 7 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.74 2zr3A1 ARG 8 H 0.07 0.42 -0.28 -0.55 8.46 8.12 2zr3A1 ARG 8 HA 0.06 0.01 0.47 -0.75 4.34 4.13 2zr3A1 ARG 8 HB2 0.07 0.09 0.18 -0.04 1.90 2.20 2zr3A1 ARG 8 HB3 0.06 -0.04 0.01 -0.04 1.80 1.79 2zr3A1 ARG 8 HG2 0.09 -0.05 0.01 -0.04 1.67 1.68 2zr3A1 ARG 8 HG3 0.11 0.12 0.01 -0.04 1.67 1.87 2zr3A1 ARG 8 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 2zr3A1 ARG 8 HD3 0.15 -0.02 -0.03 -0.04 3.22 3.28 2zr3A1 GLU 9 H 0.05 0.61 -0.02 -0.55 8.60 8.69 2zr3A1 GLU 9 HA 0.03 0.13 0.70 -0.75 4.29 4.40 2zr3A1 GLU 9 HB2 0.04 0.07 0.08 -0.04 2.09 2.24 2zr3A1 GLU 9 HB3 0.03 -0.06 0.12 -0.04 1.99 2.04 2zr3A1 GLU 9 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2zr3A1 GLU 9 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 2zr3A1 ASN 10 H 0.04 0.37 -0.32 -0.55 8.53 8.08 2zr3A1 ASN 10 HA 0.02 0.06 0.40 -0.75 4.76 4.49 2zr3A1 ASN 10 HB2 0.02 0.19 -0.21 -0.04 2.88 2.84 2zr3A1 ASN 10 HB3 0.03 -0.04 0.13 -0.04 2.79 2.87 2zr3A1 ASN 10 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2zr3A1 ASN 10 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 2zr3A1 PRO 11 HA 0.04 0.03 0.47 -0.51 4.44 4.47 2zr3A1 PRO 11 HB2 0.03 -0.04 0.02 -0.04 2.28 2.25 2zr3A1 PRO 11 HB3 0.04 0.18 0.17 -0.04 2.02 2.36 2zr3A1 PRO 11 HG2 0.02 -0.08 0.06 -0.04 2.03 1.99 2zr3A1 PRO 11 HG3 0.03 0.09 0.08 -0.04 2.03 2.18 2zr3A1 PRO 11 HD2 0.02 0.10 0.05 -0.04 3.68 3.81 2zr3A1 PRO 11 HD3 0.03 0.43 0.08 -0.04 3.65 4.15 2zr3A1 GLU 12 H 0.02 0.16 -0.30 -0.55 8.60 7.93 2zr3A1 GLU 12 HA 0.01 0.07 0.48 -0.75 4.29 4.10 2zr3A1 GLU 12 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2zr3A1 GLU 12 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2zr3A1 GLU 12 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2zr3A1 GLU 12 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2zr3A1 LEU 13 H 0.01 0.24 -0.13 -0.55 8.37 7.95 2zr3A1 LEU 13 HA 0.00 0.05 0.41 -0.75 4.35 4.06 2zr3A1 LEU 13 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 2zr3A1 LEU 13 HB3 0.02 0.22 0.19 -0.04 1.64 2.02 2zr3A1 LEU 13 HG 0.01 0.00 -0.00 -0.04 1.64 1.60 2zr3A1 LEU 13 HD13 0.02 -0.00 -0.37 -0.04 0.93 0.54 2zr3A1 LEU 13 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 2zr3A1 VAL 14 H 0.02 0.35 -0.20 -0.55 8.24 7.86 2zr3A1 VAL 14 HA 0.02 0.08 0.47 -0.75 4.13 3.95 2zr3A1 VAL 14 HB 0.04 0.02 0.00 -0.04 2.12 2.15 2zr3A1 VAL 14 HG13 0.04 0.05 0.11 -0.04 0.97 1.13 2zr3A1 VAL 14 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2zr3A1 LYS 15 H 0.02 0.74 0.07 -0.55 8.42 8.69 2zr3A1 LYS 15 HA 0.00 -0.02 0.39 -0.75 4.32 3.93 2zr3A1 LYS 15 HB2 0.01 0.06 0.22 -0.04 1.87 2.12 2zr3A1 LYS 15 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 2zr3A1 LYS 15 HG2 0.02 -0.03 0.13 -0.04 1.46 1.54 2zr3A1 LYS 15 HG3 0.02 0.17 0.14 -0.04 1.46 1.76 2zr3A1 LYS 15 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 2zr3A1 LYS 15 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2zr3A1 LYS 15 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2zr3A1 LYS 15 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.89 2zr3A1 ASN 16 H -0.00 0.56 -0.32 -0.55 8.53 8.22 2zr3A1 ASN 16 HA -0.01 0.00 0.44 -0.75 4.76 4.44 2zr3A1 ASN 16 HB2 -0.01 0.14 0.13 -0.04 2.88 3.10 2zr3A1 ASN 16 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 2zr3A1 ASN 16 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.88 2zr3A1 ASN 16 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 2zr3A1 ASP 17 H -0.01 0.44 -0.15 -0.55 8.40 8.13 2zr3A1 ASP 17 HA -0.03 0.02 0.50 -0.75 4.63 4.37 2zr3A1 ASP 17 HB2 -0.01 0.17 0.27 -0.04 2.71 3.10 2zr3A1 ASP 17 HB3 -0.03 0.06 0.08 -0.04 2.70 2.77 2zr3A1 LEU 18 H -0.02 0.69 -0.04 -0.55 8.37 8.45 2zr3A1 LEU 18 HA -0.07 0.05 0.33 -0.75 4.35 3.90 2zr3A1 LEU 18 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 2zr3A1 LEU 18 HB3 -0.06 -0.05 -0.09 -0.04 1.64 1.40 2zr3A1 LEU 18 HG -0.07 0.01 0.03 -0.04 1.64 1.56 2zr3A1 LEU 18 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2zr3A1 LEU 18 HD23 -0.03 -0.04 -0.22 -0.04 0.89 0.56 2zr3A1 ILE 19 H -0.03 0.33 -0.74 -0.55 8.25 7.25 2zr3A1 ILE 19 HA -0.04 -0.05 0.54 -0.75 4.18 3.88 2zr3A1 ILE 19 HB -0.02 0.20 0.17 -0.04 1.89 2.20 2zr3A1 ILE 19 HG12 -0.03 -0.11 -0.03 -0.04 1.49 1.28 2zr3A1 ILE 19 HG13 -0.03 0.15 -0.01 -0.04 1.21 1.28 2zr3A1 ILE 19 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2zr3A1 ILE 19 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2zr3A1 LYS 20 H -0.03 0.46 0.08 -0.55 8.42 8.38 2zr3A1 LYS 20 HA -0.02 0.01 0.50 -0.75 4.32 4.05 2zr3A1 LYS 20 HB2 -0.03 0.10 0.17 -0.04 1.87 2.06 2zr3A1 LYS 20 HB3 -0.02 -0.11 0.11 -0.04 1.79 1.72 2zr3A1 LYS 20 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.39 2zr3A1 LYS 20 HG3 -0.02 0.26 0.08 -0.04 1.46 1.73 2zr3A1 LYS 20 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 2zr3A1 LYS 20 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2zr3A1 LYS 20 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2zr3A1 LYS 20 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2zr3A1 ARG 21 H -0.05 0.50 -0.27 -0.55 8.46 8.08 2zr3A1 ARG 21 HA -0.05 0.11 0.16 -0.75 4.34 3.81 2zr3A1 ARG 21 HB2 -0.09 0.01 0.02 -0.04 1.90 1.79 2zr3A1 ARG 21 HB3 -0.10 -0.06 0.01 -0.04 1.80 1.61 2zr3A1 ARG 21 HG2 -0.10 0.15 -0.01 -0.04 1.67 1.67 2zr3A1 ARG 21 HG3 -0.08 -0.04 -0.06 -0.04 1.67 1.45 2zr3A1 ARG 21 HD2 -0.16 -0.05 -0.13 -0.04 3.22 2.84 2zr3A1 ARG 21 HD3 -0.27 -0.10 -0.08 -0.04 3.22 2.73 2zr3A1 GLY 22 H -0.04 0.22 -0.65 -0.55 8.43 7.41 2zr3A1 GLY 22 HA2 -0.03 0.01 0.33 -0.51 4.01 3.82 2zr3A1 GLY 22 HA3 -0.02 0.12 0.56 -0.51 4.01 4.16 2zr3A1 GLU 23 H -0.06 0.59 -0.06 -0.55 8.60 8.53 2zr3A1 GLU 23 HA -0.05 0.14 0.80 -0.75 4.29 4.43 2zr3A1 GLU 23 HB2 -0.10 0.01 0.22 -0.04 2.09 2.18 2zr3A1 GLU 23 HB3 -0.08 -0.06 0.13 -0.04 1.99 1.93 2zr3A1 GLU 23 HG2 -0.08 0.05 -0.25 -0.04 2.34 2.03 2zr3A1 GLU 23 HG3 -0.17 0.01 -0.01 -0.04 2.34 2.13 2zr3A1 LEU 24 H -0.05 0.34 -0.31 -0.55 8.37 7.80 2zr3A1 LEU 24 HA -0.07 0.06 0.38 -0.75 4.35 3.97 2zr3A1 LEU 24 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 2zr3A1 LEU 24 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2zr3A1 LEU 24 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 2zr3A1 LEU 24 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.85 2zr3A1 LEU 24 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2zr3A1 GLU 25 H -0.09 0.17 -0.12 -0.55 8.60 8.01 2zr3A1 GLU 25 HA -0.11 0.03 0.30 -0.75 4.29 3.76 2zr3A1 GLU 25 HB2 -0.16 0.05 -0.06 -0.04 2.09 1.89 2zr3A1 GLU 25 HB3 -0.11 0.02 0.09 -0.04 1.99 1.95 2zr3A1 GLU 25 HG2 -0.06 -0.08 0.10 -0.04 2.34 2.26 2zr3A1 GLU 25 HG3 -0.05 0.06 0.05 -0.04 2.34 2.36 2zr3A1 LYS 26 H -0.24 0.29 -0.94 -0.55 8.42 6.97 2zr3A1 LYS 26 HA -0.94 0.20 1.06 -0.75 4.32 3.89 2zr3A1 LYS 26 HB2 -0.36 0.14 0.04 -0.04 1.87 1.66 2zr3A1 LYS 26 HB3 -0.50 -0.03 0.03 -0.04 1.79 1.24 2zr3A1 LYS 26 HG2 -2.87 -0.00 0.01 -0.04 1.46 -1.45 2zr3A1 LYS 26 HG3 -0.86 -0.07 -0.28 -0.04 1.46 0.21 2zr3A1 LYS 26 HD2 -0.19 -0.04 0.01 -0.04 1.69 1.42 2zr3A1 LYS 26 HD3 -0.23 0.13 0.07 -0.04 1.68 1.61 2zr3A1 LYS 26 HE2 -0.25 0.02 0.03 -0.04 2.99 2.75 2zr3A1 LYS 26 HE3 -0.23 -0.09 -0.03 -0.04 2.99 2.60 2zr3A1 VAL 27 H -0.14 0.44 0.17 -0.55 8.24 8.15 2zr3A1 VAL 27 HA -0.03 0.04 0.48 -0.75 4.13 3.87 2zr3A1 VAL 27 HB -0.05 0.08 0.16 -0.04 2.12 2.27 2zr3A1 VAL 27 HG13 -0.05 0.14 0.10 -0.04 0.97 1.12 2zr3A1 VAL 27 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.87 2zr3A1 LYS 28 H -0.08 0.24 -0.33 -0.55 8.42 7.70 2zr3A1 LYS 28 HA 0.03 0.01 0.30 -0.75 4.32 3.90 2zr3A1 LYS 28 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 2zr3A1 LYS 28 HB3 -0.01 0.03 0.04 -0.04 1.79 1.80 2zr3A1 LYS 28 HG2 -0.04 0.14 -0.09 -0.04 1.46 1.43 2zr3A1 LYS 28 HG3 0.19 0.01 -0.46 -0.04 1.46 1.15 2zr3A1 LYS 28 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.66 2zr3A1 LYS 28 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 2zr3A1 LYS 28 HE2 0.24 -0.02 -0.06 -0.04 2.99 3.11 2zr3A1 LYS 28 HE3 0.12 -0.02 -0.02 -0.04 2.99 3.03 2zr3A1 TRP 29 H 0.10 0.67 -0.68 -0.55 7.97 7.51 2zr3A1 TRP 29 HA -0.29 0.04 0.53 -0.75 4.62 4.14 2zr3A1 TRP 29 HB2 -0.09 0.32 0.17 -0.04 3.23 3.58 2zr3A1 TRP 29 HB3 -0.26 -0.05 -0.06 -0.04 3.23 2.81 2zr3A1 TRP 29 HD1 -0.19 -0.08 -0.13 -0.04 7.22 6.78 2zr3A1 TRP 29 HE1 0.16 -0.02 -0.00 -0.04 10.20 10.30 2zr3A1 TRP 29 HE3 0.07 0.01 -0.05 -0.04 7.59 7.57 2zr3A1 TRP 29 HZ2 0.29 -0.04 -0.01 -0.04 7.44 7.64 2zr3A1 TRP 29 HZ3 0.16 0.25 -0.07 -0.04 7.13 7.42 2zr3A1 TRP 29 HH2 0.13 -0.02 0.02 -0.04 7.19 7.28 2zr3A1 VAL 30 H 0.13 0.46 0.05 -0.55 8.24 8.33 2zr3A1 VAL 30 HA 0.08 0.03 0.36 -0.75 4.13 3.85 2zr3A1 VAL 30 HB 0.05 0.01 0.14 -0.04 2.12 2.28 2zr3A1 VAL 30 HG13 0.05 0.00 0.04 -0.04 0.97 1.01 2zr3A1 VAL 30 HG23 0.06 0.04 0.15 -0.04 0.95 1.16 2zr3A1 ASP 31 H 0.05 0.23 -0.31 -0.55 8.40 7.82 2zr3A1 ASP 31 HA 0.03 0.05 0.46 -0.75 4.63 4.42 2zr3A1 ASP 31 HB2 0.04 0.13 0.09 -0.04 2.71 2.92 2zr3A1 ASP 31 HB3 0.03 -0.01 0.00 -0.04 2.70 2.68 2zr3A1 GLU 32 H 0.02 0.33 -0.14 -0.55 8.60 8.26 2zr3A1 GLU 32 HA 0.02 -0.02 0.41 -0.75 4.29 3.94 2zr3A1 GLU 32 HB2 -0.00 0.06 0.17 -0.04 2.09 2.28 2zr3A1 GLU 32 HB3 -0.21 0.11 0.17 -0.04 1.99 2.02 2zr3A1 GLU 32 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 2zr3A1 GLU 32 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2zr3A1 ILE 33 H -0.02 0.53 -0.37 -0.55 8.25 7.84 2zr3A1 ILE 33 HA 0.04 0.06 0.51 -0.75 4.18 4.04 2zr3A1 ILE 33 HB 0.04 0.14 0.12 -0.04 1.89 2.16 2zr3A1 ILE 33 HG12 0.03 0.00 0.00 -0.04 1.49 1.48 2zr3A1 ILE 33 HG13 -0.15 0.20 -0.06 -0.04 1.21 1.16 2zr3A1 ILE 33 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.81 2zr3A1 ILE 33 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 2zr3A1 LEU 34 H 0.04 0.47 -0.01 -0.55 8.37 8.33 2zr3A1 LEU 34 HA 0.08 0.02 0.47 -0.75 4.35 4.16 2zr3A1 LEU 34 HB2 0.05 0.07 0.17 -0.04 1.64 1.89 2zr3A1 LEU 34 HB3 0.05 -0.03 0.07 -0.04 1.64 1.69 2zr3A1 LEU 34 HG 0.05 0.26 0.19 -0.04 1.64 2.10 2zr3A1 LEU 34 HD13 0.04 -0.04 0.03 -0.04 0.93 0.92 2zr3A1 LEU 34 HD23 0.06 0.03 -0.07 -0.04 0.89 0.87 2zr3A1 LYS 35 H 0.04 0.72 -0.02 -0.55 8.42 8.61 2zr3A1 LYS 35 HA 0.05 -0.01 0.36 -0.75 4.32 3.96 2zr3A1 LYS 35 HB2 0.04 0.08 0.10 -0.04 1.87 2.05 2zr3A1 LYS 35 HB3 0.04 0.16 0.13 -0.04 1.79 2.07 2zr3A1 LYS 35 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.45 2zr3A1 LYS 35 HG3 0.04 -0.03 -0.12 -0.04 1.46 1.32 2zr3A1 LYS 35 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 2zr3A1 LYS 35 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2zr3A1 LYS 35 HE2 0.03 -0.01 0.00 -0.04 2.99 2.96 2zr3A1 LYS 35 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2zr3A1 LEU 36 H 0.06 0.40 -0.43 -0.55 8.37 7.86 2zr3A1 LEU 36 HA 0.08 -0.01 0.51 -0.75 4.35 4.18 2zr3A1 LEU 36 HB2 0.07 0.15 0.18 -0.04 1.64 1.99 2zr3A1 LEU 36 HB3 0.05 -0.04 0.01 -0.04 1.64 1.61 2zr3A1 LEU 36 HG 0.06 0.08 0.08 -0.04 1.64 1.82 2zr3A1 LEU 36 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 2zr3A1 LEU 36 HD23 0.03 -0.03 0.02 -0.04 0.89 0.88 2zr3A1 ASP 37 H 0.11 0.80 0.08 -0.55 8.40 8.85 2zr3A1 ASP 37 HA 0.37 -0.03 0.42 -0.75 4.63 4.64 2zr3A1 ASP 37 HB2 0.16 0.09 0.13 -0.04 2.71 3.05 2zr3A1 ASP 37 HB3 0.15 0.02 0.21 -0.04 2.70 3.03 2zr3A1 THR 38 H 0.12 0.84 -0.30 -0.55 8.28 8.39 2zr3A1 THR 38 HA 0.07 -0.01 0.45 -0.75 4.39 4.14 2zr3A1 THR 38 HB 0.06 0.23 0.15 -0.04 4.32 4.72 2zr3A1 THR 38 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 2zr3A1 GLU 39 H 0.10 0.45 0.02 -0.55 8.60 8.63 2zr3A1 GLU 39 HA 0.06 -0.02 0.43 -0.75 4.29 4.00 2zr3A1 GLU 39 HB2 0.10 0.07 0.08 -0.04 2.09 2.30 2zr3A1 GLU 39 HB3 0.06 -0.06 0.10 -0.04 1.99 2.06 2zr3A1 GLU 39 HG2 0.05 -0.07 0.11 -0.04 2.34 2.39 2zr3A1 GLU 39 HG3 0.07 0.38 0.32 -0.04 2.34 3.07 2zr3A1 TRP 40 H 0.29 0.62 -0.33 -0.55 7.97 8.00 2zr3A1 TRP 40 HA 0.01 -0.01 0.43 -0.75 4.62 4.29 2zr3A1 TRP 40 HB2 0.01 -0.00 0.08 -0.04 3.23 3.27 2zr3A1 TRP 40 HB3 0.02 0.29 0.21 -0.04 3.23 3.71 2zr3A1 TRP 40 HD1 0.01 -0.05 0.06 -0.04 7.22 7.20 2zr3A1 TRP 40 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.12 2zr3A1 TRP 40 HE3 0.02 0.09 0.10 -0.04 7.59 7.76 2zr3A1 TRP 40 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 2zr3A1 TRP 40 HZ3 0.03 -0.03 0.00 -0.04 7.13 7.09 2zr3A1 TRP 40 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.15 2zr3A1 ARG 41 H -0.01 0.50 -0.05 -0.55 8.46 8.34 2zr3A1 ARG 41 HA -0.54 0.02 0.51 -0.75 4.34 3.58 2zr3A1 ARG 41 HB2 -0.21 -0.05 0.05 -0.04 1.90 1.65 2zr3A1 ARG 41 HB3 -0.48 -0.02 0.12 -0.04 1.80 1.37 2zr3A1 ARG 41 HG2 -0.03 0.45 0.35 -0.04 1.67 2.40 2zr3A1 ARG 41 HG3 -0.05 0.07 0.17 -0.04 1.67 1.82 2zr3A1 ARG 41 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.09 2zr3A1 ARG 41 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.07 2zr3A1 THR 42 H -0.03 0.49 -0.15 -0.55 8.28 8.05 2zr3A1 THR 42 HA -0.05 0.07 0.64 -0.75 4.39 4.30 2zr3A1 THR 42 HB -0.01 -0.05 0.07 -0.04 4.32 4.28 2zr3A1 THR 42 HG23 -0.01 0.07 0.02 -0.04 1.22 1.26 2zr3A1 LYS 43 H 0.00 0.59 -0.08 -0.55 8.42 8.37 2zr3A1 LYS 43 HA 0.01 -0.01 0.43 -0.75 4.32 3.99 2zr3A1 LYS 43 HB2 0.08 0.23 0.19 -0.04 1.87 2.32 2zr3A1 LYS 43 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 2zr3A1 LYS 43 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 2zr3A1 LYS 43 HG3 0.04 0.08 0.09 -0.04 1.46 1.63 2zr3A1 LYS 43 HD2 0.08 0.05 -0.08 -0.04 1.69 1.70 2zr3A1 LYS 43 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.65 2zr3A1 LYS 43 HE2 0.04 0.00 -0.02 -0.04 2.99 2.96 2zr3A1 LYS 43 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 2zr3A1 LEU 44 H -0.10 0.31 -0.38 -0.55 8.37 7.65 2zr3A1 LEU 44 HA -0.04 0.02 0.44 -0.75 4.35 4.02 2zr3A1 LEU 44 HB2 -0.30 0.11 0.20 -0.04 1.64 1.61 2zr3A1 LEU 44 HB3 -0.18 0.03 0.04 -0.04 1.64 1.49 2zr3A1 LEU 44 HG -0.26 0.00 0.01 -0.04 1.64 1.36 2zr3A1 LEU 44 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.84 2zr3A1 LEU 44 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2zr3A1 LYS 45 H -0.09 0.49 -0.13 -0.55 8.42 8.14 2zr3A1 LYS 45 HA -0.06 -0.03 0.34 -0.75 4.32 3.82 2zr3A1 LYS 45 HB2 -0.07 0.17 0.30 -0.04 1.87 2.22 2zr3A1 LYS 45 HB3 -0.04 0.09 0.13 -0.04 1.79 1.93 2zr3A1 LYS 45 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.40 2zr3A1 LYS 45 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.36 2zr3A1 LYS 45 HD2 -0.06 -0.04 0.06 -0.04 1.69 1.61 2zr3A1 LYS 45 HD3 -0.07 0.06 0.06 -0.04 1.68 1.69 2zr3A1 LYS 45 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.89 2zr3A1 LYS 45 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 2zr3A1 GLU 46 H -0.02 0.57 -0.28 -0.55 8.60 8.32 2zr3A1 GLU 46 HA -0.00 -0.02 0.42 -0.75 4.29 3.93 2zr3A1 GLU 46 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 2zr3A1 GLU 46 HB3 0.00 0.12 0.14 -0.04 1.99 2.22 2zr3A1 GLU 46 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2zr3A1 GLU 46 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.08 2zr3A1 ILE 47 H -0.00 0.64 -0.03 -0.55 8.25 8.31 2zr3A1 ILE 47 HA 0.01 -0.05 0.41 -0.75 4.18 3.80 2zr3A1 ILE 47 HB 0.00 0.12 0.22 -0.04 1.89 2.19 2zr3A1 ILE 47 HG12 0.02 -0.09 0.10 -0.04 1.49 1.47 2zr3A1 ILE 47 HG13 0.01 0.42 0.19 -0.04 1.21 1.79 2zr3A1 ILE 47 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.84 2zr3A1 ILE 47 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 2zr3A1 ASN 48 H -0.01 0.61 -0.12 -0.55 8.53 8.46 2zr3A1 ASN 48 HA 0.01 -0.04 0.41 -0.75 4.76 4.38 2zr3A1 ASN 48 HB2 -0.02 0.17 0.12 -0.04 2.88 3.10 2zr3A1 ASN 48 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.71 2zr3A1 ASN 48 HD21 -0.05 -0.06 -0.09 -0.04 7.03 6.80 2zr3A1 ASN 48 HD22 -0.05 0.05 -0.23 -0.04 7.74 7.48 2zr3A1 ARG 49 H 0.00 0.55 -0.16 -0.55 8.46 8.30 2zr3A1 ARG 49 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 2zr3A1 ARG 49 HB2 0.00 0.15 0.26 -0.04 1.90 2.28 2zr3A1 ARG 49 HB3 0.02 0.00 0.11 -0.04 1.80 1.89 2zr3A1 ARG 49 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2zr3A1 ARG 49 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2zr3A1 ARG 49 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 2zr3A1 ARG 49 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2zr3A1 LEU 50 H 0.02 0.86 0.00 -0.55 8.37 8.71 2zr3A1 LEU 50 HA 0.02 -0.06 0.43 -0.75 4.35 3.98 2zr3A1 LEU 50 HB2 0.01 0.21 0.29 -0.04 1.64 2.11 2zr3A1 LEU 50 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2zr3A1 LEU 50 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2zr3A1 LEU 50 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2zr3A1 LEU 50 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 2zr3A1 ARG 51 H 0.03 0.78 0.06 -0.55 8.46 8.78 2zr3A1 ARG 51 HA 0.02 -0.03 0.46 -0.75 4.34 4.03 2zr3A1 ARG 51 HB2 0.03 0.09 0.19 -0.04 1.90 2.17 2zr3A1 ARG 51 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 2zr3A1 ARG 51 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2zr3A1 ARG 51 HG3 0.02 0.04 0.03 -0.04 1.67 1.71 2zr3A1 ARG 51 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2zr3A1 ARG 51 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.06 2zr3A1 HIS 52 H 0.12 0.70 -0.09 -0.55 8.41 8.60 2zr3A1 HIS 52 HA -0.00 -0.02 0.42 -0.75 4.63 4.27 2zr3A1 HIS 52 HB2 -0.01 -0.00 0.15 -0.04 3.26 3.36 2zr3A1 HIS 52 HB3 -0.01 0.24 0.22 -0.04 3.20 3.61 2zr3A1 HIS 52 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.90 2zr3A1 HIS 52 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 2zr3A1 GLU 53 H 0.03 0.48 -0.26 -0.55 8.60 8.30 2zr3A1 GLU 53 HA -0.14 -0.02 0.47 -0.75 4.29 3.84 2zr3A1 GLU 53 HB2 0.01 0.08 0.13 -0.04 2.09 2.26 2zr3A1 GLU 53 HB3 -0.01 0.23 0.25 -0.04 1.99 2.43 2zr3A1 GLU 53 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 2zr3A1 GLU 53 HG3 -0.03 -0.11 -0.13 -0.04 2.34 2.03 2zr3A1 ARG 54 H -0.02 0.59 0.01 -0.55 8.46 8.48 2zr3A1 ARG 54 HA -0.03 -0.04 0.35 -0.75 4.34 3.87 2zr3A1 ARG 54 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.87 2zr3A1 ARG 54 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 2zr3A1 ARG 54 HG2 -0.00 0.26 0.18 -0.04 1.67 2.06 2zr3A1 ARG 54 HG3 -0.02 0.00 -0.29 -0.04 1.67 1.32 2zr3A1 ARG 54 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 2zr3A1 ARG 54 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 2zr3A1 ASN 55 H -0.06 0.41 -0.39 -0.55 8.53 7.94 2zr3A1 ASN 55 HA -0.03 0.01 0.44 -0.75 4.76 4.43 2zr3A1 ASN 55 HB2 -0.02 0.01 0.12 -0.04 2.88 2.95 2zr3A1 ASN 55 HB3 -0.12 0.27 0.22 -0.04 2.79 3.13 2zr3A1 ASN 55 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 2zr3A1 ASN 55 HD22 0.02 0.04 0.04 -0.04 7.74 7.79 2zr3A1 LYS 56 H -0.20 0.51 -0.00 -0.55 8.42 8.17 2zr3A1 LYS 56 HA -0.09 -0.01 0.45 -0.75 4.32 3.91 2zr3A1 LYS 56 HB2 -0.18 0.13 0.26 -0.04 1.87 2.05 2zr3A1 LYS 56 HB3 -0.09 -0.07 0.03 -0.04 1.79 1.62 2zr3A1 LYS 56 HG2 -0.15 -0.06 0.07 -0.04 1.46 1.28 2zr3A1 LYS 56 HG3 -0.54 0.15 0.10 -0.04 1.46 1.13 2zr3A1 LYS 56 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 2zr3A1 LYS 56 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 2zr3A1 LYS 56 HE2 -0.34 0.04 -0.05 -0.04 2.99 2.60 2zr3A1 LYS 56 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.85 2zr3A1 ILE 57 H -0.07 0.84 0.03 -0.55 8.25 8.51 2zr3A1 ILE 57 HA -0.03 -0.02 0.40 -0.75 4.18 3.77 2zr3A1 ILE 57 HB -0.03 0.08 0.04 -0.04 1.89 1.94 2zr3A1 ILE 57 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.39 2zr3A1 ILE 57 HG13 -0.04 0.12 0.01 -0.04 1.21 1.26 2zr3A1 ILE 57 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2zr3A1 ILE 57 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.73 2zr3A1 ALA 58 H -0.04 0.39 -0.69 -0.55 8.40 7.51 2zr3A1 ALA 58 HA -0.02 0.01 0.54 -0.75 4.34 4.11 2zr3A1 ALA 58 HB3 -0.02 0.07 0.17 -0.04 1.41 1.59 2zr3A1 VAL 59 H -0.03 0.54 0.14 -0.55 8.24 8.35 2zr3A1 VAL 59 HA -0.01 0.04 0.47 -0.75 4.13 3.87 2zr3A1 VAL 59 HB -0.01 -0.04 0.10 -0.04 2.12 2.13 2zr3A1 VAL 59 HG13 -0.02 0.07 0.10 -0.04 0.97 1.09 2zr3A1 VAL 59 HG23 -0.03 0.06 0.04 -0.04 0.95 0.98 2zr3A1 GLU 60 H -0.02 0.51 -0.26 -0.55 8.60 8.27 2zr3A1 GLU 60 HA -0.01 0.01 0.38 -0.75 4.29 3.91 2zr3A1 GLU 60 HB2 -0.02 0.12 0.10 -0.04 2.09 2.25 2zr3A1 GLU 60 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 2zr3A1 GLU 60 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.26 2zr3A1 GLU 60 HG3 -0.01 -0.05 -0.13 -0.04 2.34 2.11 2zr3A1 ILE 61 H -0.01 0.44 -0.29 -0.55 8.25 7.83 2zr3A1 ILE 61 HA -0.01 -0.04 0.47 -0.75 4.18 3.85 2zr3A1 ILE 61 HB -0.01 0.20 0.14 -0.04 1.89 2.18 2zr3A1 ILE 61 HG12 -0.01 -0.17 0.05 -0.04 1.49 1.33 2zr3A1 ILE 61 HG13 -0.01 0.39 0.16 -0.04 1.21 1.71 2zr3A1 ILE 61 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2zr3A1 ILE 61 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 2zr3A1 GLY 62 H -0.01 0.34 -0.33 -0.55 8.43 7.88 2zr3A1 GLY 62 HA2 -0.01 0.04 0.44 -0.51 4.01 3.97 2zr3A1 GLY 62 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 2zr3A1 LYS 63 H -0.01 0.51 -0.01 -0.55 8.42 8.35 2zr3A1 LYS 63 HA -0.00 0.05 0.42 -0.75 4.32 4.03 2zr3A1 LYS 63 HB2 -0.01 0.09 0.17 -0.04 1.87 2.08 2zr3A1 LYS 63 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 2zr3A1 LYS 63 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 2zr3A1 LYS 63 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 2zr3A1 LYS 63 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 2zr3A1 LYS 63 HD3 -0.01 0.31 0.06 -0.04 1.68 1.99 2zr3A1 LYS 63 HE2 -0.01 -0.08 -0.32 -0.04 2.99 2.54 2zr3A1 LYS 63 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2zr3A1 ARG 64 H -0.01 0.40 -0.39 -0.55 8.46 7.91 2zr3A1 ARG 64 HA -0.00 -0.02 0.57 -0.75 4.34 4.13 2zr3A1 ARG 64 HB2 -0.01 0.18 0.10 -0.04 1.90 2.13 2zr3A1 ARG 64 HB3 -0.00 -0.21 0.12 -0.04 1.80 1.66 2zr3A1 ARG 64 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 2zr3A1 ARG 64 HG3 -0.01 0.36 0.09 -0.04 1.67 2.07 2zr3A1 ARG 64 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.05 2zr3A1 ARG 64 HD3 -0.00 -0.07 -0.04 -0.04 3.22 3.06 2zr3A1 ARG 65 H -0.00 0.41 -0.44 -0.55 8.46 7.87 2zr3A1 ARG 65 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 2zr3A1 ARG 65 HB2 -0.00 -0.03 0.21 -0.04 1.90 2.03 2zr3A1 ARG 65 HB3 -0.00 0.24 0.17 -0.04 1.80 2.17 2zr3A1 ARG 65 HG2 -0.00 0.01 -0.05 -0.04 1.67 1.58 2zr3A1 ARG 65 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.67 2zr3A1 ARG 65 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 2zr3A1 ARG 65 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2zr3A1 LYS 66 H -0.00 0.19 -0.50 -0.55 8.42 7.55 2zr3A1 LYS 66 HA -0.00 0.12 0.72 -0.75 4.32 4.40 2zr3A1 LYS 66 HB2 -0.00 0.12 0.11 -0.04 1.87 2.05 2zr3A1 LYS 66 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 2zr3A1 LYS 66 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.41 2zr3A1 LYS 66 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 2zr3A1 LYS 66 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2zr3A1 LYS 66 HD3 -0.00 0.09 -0.03 -0.04 1.68 1.71 2zr3A1 LYS 66 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2zr3A1 LYS 66 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2zr3A1 LYS 67 H -0.00 -0.03 -0.15 -0.55 8.42 7.68 2zr3A1 LYS 67 HA -0.00 0.12 0.56 -0.75 4.32 4.24 2zr3A1 LYS 67 HB2 -0.00 0.11 0.19 -0.04 1.87 2.13 2zr3A1 LYS 67 HB3 -0.00 -0.14 0.26 -0.04 1.79 1.87 2zr3A1 LYS 67 HG2 -0.00 -0.17 0.19 -0.04 1.46 1.44 2zr3A1 LYS 67 HG3 -0.00 0.07 0.09 -0.04 1.46 1.58 2zr3A1 LYS 67 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 2zr3A1 LYS 67 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 2zr3A1 LYS 67 HE2 -0.00 0.02 0.05 -0.04 2.99 3.02 2zr3A1 LYS 67 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2zr3A1 GLY 68 H -0.00 0.07 0.16 -0.55 8.43 8.12 2zr3A1 GLY 68 HA2 -0.00 0.15 0.46 -0.51 4.01 4.11 2zr3A1 GLY 68 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.79 2zr3A1 GLU 69 H -0.00 -0.00 -0.44 -0.55 8.60 7.61 2zr3A1 GLU 69 HA -0.00 -0.10 0.23 -0.75 4.29 3.67 2zr3A1 GLU 69 HB2 -0.00 0.36 -0.12 -0.04 2.09 2.28 2zr3A1 GLU 69 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.95 2zr3A1 GLU 69 HG2 -0.00 -0.15 0.07 -0.04 2.34 2.21 2zr3A1 GLU 69 HG3 -0.00 -0.05 -0.15 -0.04 2.34 2.09 2zr3A1 PRO 70 HA -0.00 0.19 0.60 -0.51 4.44 4.72 2zr3A1 PRO 70 HB2 -0.00 -0.05 0.15 -0.04 2.28 2.34 2zr3A1 PRO 70 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 2zr3A1 PRO 70 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 2zr3A1 PRO 70 HG3 -0.00 0.18 -0.16 -0.04 2.03 2.01 2zr3A1 PRO 70 HD2 -0.00 0.06 -0.00 -0.04 3.68 3.69 2zr3A1 PRO 70 HD3 -0.00 -0.07 -0.40 -0.04 3.65 3.14 2zr3A1 VAL 71 H -0.00 0.42 -1.04 -0.55 8.24 7.07 2zr3A1 VAL 71 HA -0.01 -0.01 0.32 -0.75 4.13 3.69 2zr3A1 VAL 71 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 2zr3A1 VAL 71 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2zr3A1 VAL 71 HG23 -0.00 0.08 -0.11 -0.04 0.95 0.88 2zr3A1 ASP 72 H -0.00 0.23 -0.66 -0.55 8.40 7.43 2zr3A1 ASP 72 HA -0.00 0.09 0.36 -0.75 4.63 4.33 2zr3A1 ASP 72 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 2zr3A1 ASP 72 HB3 -0.00 0.02 -0.03 -0.04 2.70 2.65 2zr3A1 GLU 73 H -0.00 0.24 -0.16 -0.55 8.60 8.13 2zr3A1 GLU 73 HA -0.00 0.14 0.48 -0.75 4.29 4.15 2zr3A1 GLU 73 HB2 -0.00 0.09 0.15 -0.04 2.09 2.28 2zr3A1 GLU 73 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 2zr3A1 GLU 73 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2zr3A1 GLU 73 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2zr3A1 LEU 74 H -0.01 0.14 -0.03 -0.55 8.37 7.93 2zr3A1 LEU 74 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2zr3A1 LEU 74 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 2zr3A1 LEU 74 HB3 -0.01 0.10 0.04 -0.04 1.64 1.72 2zr3A1 LEU 74 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 2zr3A1 LEU 74 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 2zr3A1 LEU 74 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 2zr3A1 LEU 75 H -0.01 0.51 -0.32 -0.55 8.37 8.01 2zr3A1 LEU 75 HA -0.01 0.02 0.41 -0.75 4.35 4.02 2zr3A1 LEU 75 HB2 -0.00 0.16 0.01 -0.04 1.64 1.76 2zr3A1 LEU 75 HB3 -0.00 -0.04 0.12 -0.04 1.64 1.68 2zr3A1 LEU 75 HG -0.01 0.14 0.05 -0.04 1.64 1.79 2zr3A1 LEU 75 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2zr3A1 LEU 75 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2zr3A1 ALA 76 H -0.00 0.65 -0.57 -0.55 8.40 7.93 2zr3A1 ALA 76 HA -0.00 0.11 0.85 -0.75 4.34 4.54 2zr3A1 ALA 76 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 2zr3A1 LYS 77 H -0.01 0.35 0.13 -0.55 8.42 8.34 2zr3A1 LYS 77 HA -0.00 0.07 0.48 -0.75 4.32 4.11 2zr3A1 LYS 77 HB2 -0.01 0.00 0.10 -0.04 1.87 1.93 2zr3A1 LYS 77 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 2zr3A1 LYS 77 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 2zr3A1 LYS 77 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 2zr3A1 LYS 77 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2zr3A1 LYS 77 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2zr3A1 LYS 77 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2zr3A1 LYS 77 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2zr3A1 SER 78 H -0.01 0.39 -0.30 -0.55 8.46 7.99 2zr3A1 SER 78 HA -0.01 0.05 0.50 -0.75 4.49 4.28 2zr3A1 SER 78 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2zr3A1 SER 78 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.85 2zr3A1 ARG 79 H -0.00 0.32 -0.23 -0.55 8.46 7.99 2zr3A1 ARG 79 HA -0.00 0.02 0.33 -0.75 4.34 3.93 2zr3A1 ARG 79 HB2 -0.00 0.11 0.11 -0.04 1.90 2.08 2zr3A1 ARG 79 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 2zr3A1 ARG 79 HG2 -0.00 -0.07 0.09 -0.04 1.67 1.65 2zr3A1 ARG 79 HG3 -0.00 0.10 0.20 -0.04 1.67 1.93 2zr3A1 ARG 79 HD2 -0.00 0.01 0.10 -0.04 3.22 3.29 2zr3A1 ARG 79 HD3 -0.00 -0.04 0.19 -0.04 3.22 3.32 2zr3A1 GLU 80 H -0.00 0.17 -0.92 -0.55 8.60 7.31 2zr3A1 GLU 80 HA -0.00 0.06 0.52 -0.75 4.29 4.11 2zr3A1 GLU 80 HB2 -0.00 0.13 0.10 -0.04 2.09 2.28 2zr3A1 GLU 80 HB3 -0.00 0.18 0.16 -0.04 1.99 2.29 2zr3A1 GLU 80 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.17 2zr3A1 GLU 80 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2zr3A1 ILE 81 H -0.00 0.52 0.05 -0.55 8.25 8.26 2zr3A1 ILE 81 HA 0.00 -0.01 0.41 -0.75 4.18 3.83 2zr3A1 ILE 81 HB -0.00 0.10 0.24 -0.04 1.89 2.18 2zr3A1 ILE 81 HG12 -0.00 -0.07 0.10 -0.04 1.49 1.48 2zr3A1 ILE 81 HG13 -0.00 0.41 0.25 -0.04 1.21 1.83 2zr3A1 ILE 81 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2zr3A1 ILE 81 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 2zr3A1 VAL 82 H -0.00 0.57 -0.13 -0.55 8.24 8.13 2zr3A1 VAL 82 HA 0.00 0.00 0.39 -0.75 4.13 3.78 2zr3A1 VAL 82 HB 0.00 0.09 -0.04 -0.04 2.12 2.13 2zr3A1 VAL 82 HG13 0.00 -0.01 0.02 -0.04 0.97 0.93 2zr3A1 VAL 82 HG23 -0.00 0.12 -0.00 -0.04 0.95 1.03 2zr3A1 LYS 83 H 0.00 0.28 -0.54 -0.55 8.42 7.61 2zr3A1 LYS 83 HA 0.00 0.00 0.45 -0.75 4.32 4.02 2zr3A1 LYS 83 HB2 0.00 0.12 0.20 -0.04 1.87 2.15 2zr3A1 LYS 83 HB3 0.00 0.15 0.28 -0.04 1.79 2.18 2zr3A1 LYS 83 HG2 0.00 -0.04 -0.19 -0.04 1.46 1.20 2zr3A1 LYS 83 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2zr3A1 LYS 83 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2zr3A1 LYS 83 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2zr3A1 LYS 83 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2zr3A1 LYS 83 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2zr3A1 ARG 84 H 0.00 0.72 0.03 -0.55 8.46 8.65 2zr3A1 ARG 84 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 2zr3A1 ARG 84 HB2 0.00 0.06 0.12 -0.04 1.90 2.05 2zr3A1 ARG 84 HB3 0.01 0.06 0.20 -0.04 1.80 2.02 2zr3A1 ARG 84 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 2zr3A1 ARG 84 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.50 2zr3A1 ARG 84 HD2 0.01 -0.02 0.07 -0.04 3.22 3.24 2zr3A1 ARG 84 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2zr3A1 ILE 85 H 0.01 0.87 0.05 -0.55 8.25 8.63 2zr3A1 ILE 85 HA 0.01 -0.05 0.35 -0.75 4.18 3.74 2zr3A1 ILE 85 HB 0.01 0.08 0.15 -0.04 1.89 2.09 2zr3A1 ILE 85 HG12 0.01 -0.06 0.08 -0.04 1.49 1.48 2zr3A1 ILE 85 HG13 0.01 0.15 0.05 -0.04 1.21 1.38 2zr3A1 ILE 85 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 2zr3A1 ILE 85 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2zr3A1 GLY 86 H 0.01 0.46 -0.16 -0.55 8.43 8.19 2zr3A1 GLY 86 HA2 0.01 -0.02 0.42 -0.51 4.01 3.90 2zr3A1 GLY 86 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 2zr3A1 GLU 87 H 0.01 0.51 -0.07 -0.55 8.60 8.51 2zr3A1 GLU 87 HA 0.01 -0.03 0.42 -0.75 4.29 3.93 2zr3A1 GLU 87 HB2 0.01 0.15 0.24 -0.04 2.09 2.45 2zr3A1 GLU 87 HB3 0.01 -0.08 0.05 -0.04 1.99 1.92 2zr3A1 GLU 87 HG2 0.00 -0.07 0.07 -0.04 2.34 2.30 2zr3A1 GLU 87 HG3 0.00 0.22 0.14 -0.04 2.34 2.67 2zr3A1 LEU 88 H 0.02 0.73 -0.04 -0.55 8.37 8.53 2zr3A1 LEU 88 HA 0.03 -0.03 0.43 -0.75 4.35 4.02 2zr3A1 LEU 88 HB2 0.02 0.13 0.18 -0.04 1.64 1.93 2zr3A1 LEU 88 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 2zr3A1 LEU 88 HG 0.02 0.06 0.02 -0.04 1.64 1.70 2zr3A1 LEU 88 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2zr3A1 LEU 88 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2zr3A1 GLU 89 H 0.02 0.77 0.06 -0.55 8.60 8.91 2zr3A1 GLU 89 HA 0.05 -0.05 0.38 -0.75 4.29 3.92 2zr3A1 GLU 89 HB2 0.02 0.14 0.24 -0.04 2.09 2.45 2zr3A1 GLU 89 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 2zr3A1 GLU 89 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 2zr3A1 GLU 89 HG3 0.02 0.11 0.08 -0.04 2.34 2.51 2zr3A1 ASN 90 H 0.02 0.80 -0.11 -0.55 8.53 8.70 2zr3A1 ASN 90 HA 0.01 -0.03 0.49 -0.75 4.76 4.47 2zr3A1 ASN 90 HB2 0.01 0.15 0.22 -0.04 2.88 3.21 2zr3A1 ASN 90 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.72 2zr3A1 ASN 90 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 2zr3A1 ASN 90 HD22 0.00 0.01 -0.18 -0.04 7.74 7.53 2zr3A1 GLU 91 H 0.02 0.78 0.08 -0.55 8.60 8.93 2zr3A1 GLU 91 HA 0.01 -0.05 0.39 -0.75 4.29 3.88 2zr3A1 GLU 91 HB2 0.03 0.12 0.25 -0.04 2.09 2.46 2zr3A1 GLU 91 HB3 0.03 -0.09 0.04 -0.04 1.99 1.93 2zr3A1 GLU 91 HG2 0.01 -0.06 0.06 -0.04 2.34 2.30 2zr3A1 GLU 91 HG3 0.01 0.16 0.06 -0.04 2.34 2.54 2zr3A1 VAL 92 H 0.06 0.80 -0.14 -0.55 8.24 8.41 2zr3A1 VAL 92 HA 0.15 -0.02 0.50 -0.75 4.13 4.00 2zr3A1 VAL 92 HB 0.12 0.17 0.17 -0.04 2.12 2.54 2zr3A1 VAL 92 HG13 0.45 -0.03 -0.07 -0.04 0.97 1.28 2zr3A1 VAL 92 HG23 0.13 0.06 -0.06 -0.04 0.95 1.03 2zr3A1 GLU 93 H 0.04 0.70 0.05 -0.55 8.60 8.83 2zr3A1 GLU 93 HA -0.02 -0.05 0.41 -0.75 4.29 3.88 2zr3A1 GLU 93 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 2zr3A1 GLU 93 HB3 -0.01 0.19 0.24 -0.04 1.99 2.37 2zr3A1 GLU 93 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2zr3A1 GLU 93 HG3 -0.03 -0.03 -0.06 -0.04 2.34 2.18 2zr3A1 GLU 94 H -0.01 0.45 -0.41 -0.55 8.60 8.09 2zr3A1 GLU 94 HA -0.06 0.01 0.46 -0.75 4.29 3.95 2zr3A1 GLU 94 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 2zr3A1 GLU 94 HB3 -0.03 0.08 0.08 -0.04 1.99 2.08 2zr3A1 GLU 94 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 2zr3A1 GLU 94 HG3 -0.06 -0.06 0.04 -0.04 2.34 2.21 2zr3A1 LEU 95 H -0.02 0.46 -0.01 -0.55 8.37 8.25 2zr3A1 LEU 95 HA -0.06 -0.01 0.49 -0.75 4.35 4.02 2zr3A1 LEU 95 HB2 0.03 0.14 0.26 -0.04 1.64 2.03 2zr3A1 LEU 95 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.53 2zr3A1 LEU 95 HG 0.03 -0.06 0.07 -0.04 1.64 1.64 2zr3A1 LEU 95 HD13 0.02 0.06 0.02 -0.04 0.93 0.99 2zr3A1 LEU 95 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 2zr3A1 LYS 96 H -0.20 0.57 -0.09 -0.55 8.42 8.15 2zr3A1 LYS 96 HA -0.48 -0.01 0.41 -0.75 4.32 3.49 2zr3A1 LYS 96 HB2 -0.23 0.15 0.13 -0.04 1.87 1.88 2zr3A1 LYS 96 HB3 -0.22 0.01 -0.04 -0.04 1.79 1.50 2zr3A1 LYS 96 HG2 -0.67 -0.04 0.06 -0.04 1.46 0.77 2zr3A1 LYS 96 HG3 -1.12 -0.02 0.03 -0.04 1.46 0.31 2zr3A1 LYS 96 HD2 -0.14 0.01 0.00 -0.04 1.69 1.52 2zr3A1 LYS 96 HD3 -0.15 -0.03 -0.00 -0.04 1.68 1.46 2zr3A1 LYS 96 HE2 0.12 -0.03 -0.06 -0.04 2.99 2.98 2zr3A1 LYS 96 HE3 -0.08 0.08 -0.05 -0.04 2.99 2.90 2zr3A1 LYS 97 H -0.14 0.38 -0.31 -0.55 8.42 7.80 2zr3A1 LYS 97 HA -0.12 0.04 0.47 -0.75 4.32 3.95 2zr3A1 LYS 97 HB2 -0.11 0.18 0.22 -0.04 1.87 2.11 2zr3A1 LYS 97 HB3 -0.13 -0.04 -0.00 -0.04 1.79 1.58 2zr3A1 LYS 97 HG2 -0.11 -0.04 0.04 -0.04 1.46 1.32 2zr3A1 LYS 97 HG3 -0.09 0.12 0.08 -0.04 1.46 1.52 2zr3A1 LYS 97 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 2zr3A1 LYS 97 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.51 2zr3A1 LYS 97 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.85 2zr3A1 LYS 97 HE3 -0.09 -0.01 0.00 -0.04 2.99 2.85 2zr3A1 LYS 98 H -0.14 0.47 0.01 -0.55 8.42 8.21 2zr3A1 LYS 98 HA -0.31 -0.00 0.38 -0.75 4.32 3.63 2zr3A1 LYS 98 HB2 -0.10 0.10 0.15 -0.04 1.87 1.97 2zr3A1 LYS 98 HB3 -0.17 -0.04 0.05 -0.04 1.79 1.59 2zr3A1 LYS 98 HG2 -0.21 -0.05 0.06 -0.04 1.46 1.22 2zr3A1 LYS 98 HG3 -0.14 0.16 0.15 -0.04 1.46 1.59 2zr3A1 LYS 98 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 2zr3A1 LYS 98 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.53 2zr3A1 LYS 98 HE2 -0.09 -0.03 -0.00 -0.04 2.99 2.83 2zr3A1 LYS 98 HE3 -0.08 0.06 -0.05 -0.04 2.99 2.89 2zr3A1 ILE 99 H -0.12 0.54 -0.31 -0.55 8.25 7.80 2zr3A1 ILE 99 HA 0.06 -0.00 0.44 -0.75 4.18 3.93 2zr3A1 ILE 99 HB -0.19 0.12 0.19 -0.04 1.89 1.97 2zr3A1 ILE 99 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 2zr3A1 ILE 99 HG13 -0.08 0.27 0.06 -0.04 1.21 1.42 2zr3A1 ILE 99 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 2zr3A1 ILE 99 HD13 -0.18 -0.03 -0.20 -0.04 0.88 0.43 2zr3A1 ASP 100 H -0.10 0.73 0.05 -0.55 8.40 8.53 2zr3A1 ASP 100 HA 0.08 -0.05 0.42 -0.75 4.63 4.33 2zr3A1 ASP 100 HB2 -0.07 0.12 0.25 -0.04 2.71 2.97 2zr3A1 ASP 100 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.66 2zr3A1 TYR 101 H -0.06 0.80 -0.15 -0.55 8.29 8.33 2zr3A1 TYR 101 HA -0.28 -0.01 0.37 -0.75 4.56 3.89 2zr3A1 TYR 101 HB2 -0.34 -0.02 0.06 -0.04 3.06 2.71 2zr3A1 TYR 101 HB3 -0.57 0.18 0.15 -0.04 2.98 2.70 2zr3A1 TYR 101 HD2 -0.84 0.02 -0.12 -0.04 7.15 6.16 2zr3A1 TYR 101 HE2 -0.27 -0.02 -0.05 -0.04 6.85 6.47 2zr3A1 TYR 102 H -0.14 0.44 -0.24 -0.55 8.29 7.80 2zr3A1 TYR 102 HA -0.70 0.03 0.47 -0.75 4.56 3.61 2zr3A1 TYR 102 HB2 -0.21 0.18 0.16 -0.04 3.06 3.15 2zr3A1 TYR 102 HB3 -0.38 -0.08 -0.04 -0.04 2.98 2.43 2zr3A1 TYR 102 HD2 -1.34 0.02 0.00 -0.04 7.15 5.78 2zr3A1 TYR 102 HE2 -0.41 -0.03 -0.04 -0.04 6.85 6.33 2zr3A1 LEU 103 H 0.08 0.47 -0.03 -0.55 8.37 8.34 2zr3A1 LEU 103 HA 0.10 -0.03 0.40 -0.75 4.35 4.06 2zr3A1 LEU 103 HB2 0.10 0.10 0.16 -0.04 1.64 1.96 2zr3A1 LEU 103 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 2zr3A1 LEU 103 HG 0.06 0.13 0.00 -0.04 1.64 1.79 2zr3A1 LEU 103 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.76 2zr3A1 LEU 103 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 2zr3A1 TRP 104 H 0.24 0.57 -0.23 -0.55 7.97 8.00 2zr3A1 TRP 104 HA -0.15 0.10 0.49 -0.75 4.62 4.30 2zr3A1 TRP 104 HB2 -0.29 0.11 0.10 -0.04 3.23 3.12 2zr3A1 TRP 104 HB3 -0.12 -0.07 0.05 -0.04 3.23 3.05 2zr3A1 TRP 104 HD1 -0.12 0.15 0.06 -0.04 7.22 7.26 2zr3A1 TRP 104 HE1 -0.08 -0.05 -0.00 -0.04 10.20 10.03 2zr3A1 TRP 104 HE3 0.41 -0.02 0.06 -0.04 7.59 8.00 2zr3A1 TRP 104 HZ2 -0.04 0.03 0.06 -0.04 7.44 7.45 2zr3A1 TRP 104 HZ3 -0.01 0.06 -0.20 -0.04 7.13 6.93 2zr3A1 TRP 104 HH2 -0.01 0.05 -0.03 -0.04 7.19 7.16 2zr3A1 ARG 105 H 0.11 0.31 -0.57 -0.55 8.46 7.76 2zr3A1 ARG 105 HA 0.33 0.09 0.88 -0.75 4.34 4.89 2zr3A1 ARG 105 HB2 0.28 0.06 0.15 -0.04 1.90 2.35 2zr3A1 ARG 105 HB3 0.34 -0.13 0.19 -0.04 1.80 2.16 2zr3A1 ARG 105 HG2 -0.39 -0.04 -0.21 -0.04 1.67 0.99 2zr3A1 ARG 105 HG3 -0.55 0.49 0.09 -0.04 1.67 1.65 2zr3A1 ARG 105 HD2 -0.18 -0.04 0.01 -0.04 3.22 2.97 2zr3A1 ARG 105 HD3 -0.25 -0.11 0.00 -0.04 3.22 2.81 2zr3A1 LEU 106 H 0.34 0.38 -0.32 -0.55 8.37 8.22 2zr3A1 LEU 106 HA 0.31 0.14 0.94 -0.75 4.35 4.98 2zr3A1 LEU 106 HB2 0.23 0.02 0.08 -0.04 1.64 1.93 2zr3A1 LEU 106 HB3 0.19 0.02 -0.07 -0.04 1.64 1.74 2zr3A1 LEU 106 HG 0.48 0.23 -0.21 -0.04 1.64 2.11 2zr3A1 LEU 106 HD13 0.22 -0.06 -0.12 -0.04 0.93 0.93 2zr3A1 LEU 106 HD23 0.37 0.01 -0.01 -0.04 0.89 1.22 2zr3A1 PRO 107 HA -0.19 0.07 0.47 -0.51 4.44 4.28 2zr3A1 PRO 107 HB2 -0.44 0.22 -0.05 -0.04 2.28 1.97 2zr3A1 PRO 107 HB3 -1.41 -0.14 0.05 -0.04 2.02 0.47 2zr3A1 PRO 107 HG2 -0.20 0.03 -0.01 -0.04 2.03 1.82 2zr3A1 PRO 107 HG3 -0.42 -0.02 0.02 -0.04 2.03 1.57 2zr3A1 PRO 107 HD2 -0.03 0.03 0.18 -0.04 3.68 3.81 2zr3A1 PRO 107 HD3 -0.31 0.13 0.16 -0.04 3.65 3.58 2zr3A1 ASN 108 H -0.53 0.53 0.21 -0.55 8.53 8.19 2zr3A1 ASN 108 HA 0.16 -0.09 0.32 -0.75 4.76 4.40 2zr3A1 ASN 108 HB2 -0.63 0.10 0.13 -0.04 2.88 2.44 2zr3A1 ASN 108 HB3 -0.26 0.16 -0.27 -0.04 2.79 2.38 2zr3A1 ASN 108 HD21 -0.02 -0.24 -0.02 -0.04 7.03 6.71 2zr3A1 ASN 108 HD22 -0.05 0.20 0.13 -0.04 7.74 7.98 2zr3A1 ILE 109 H 0.06 -0.01 0.14 -0.55 8.25 7.89 2zr3A1 ILE 109 HA -0.00 0.07 0.52 -0.75 4.18 4.01 2zr3A1 ILE 109 HB 0.06 -0.07 0.09 -0.04 1.89 1.93 2zr3A1 ILE 109 HG12 0.07 -0.02 0.09 -0.04 1.49 1.59 2zr3A1 ILE 109 HG13 0.06 -0.07 0.02 -0.04 1.21 1.17 2zr3A1 ILE 109 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 2zr3A1 ILE 109 HD13 0.03 0.03 -0.04 -0.04 0.88 0.85 2zr3A1 THR 110 H -0.01 0.05 0.16 -0.55 8.28 7.93 2zr3A1 THR 110 HA 0.04 0.22 0.58 -0.75 4.39 4.47 2zr3A1 THR 110 HB 0.01 0.06 0.09 -0.04 4.32 4.44 2zr3A1 THR 110 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 2zr3A1 HIS 111 H 0.17 0.54 0.33 -0.55 8.41 8.90 2zr3A1 HIS 111 HA -0.08 0.09 0.54 -0.75 4.63 4.43 2zr3A1 HIS 111 HB2 -0.03 0.03 0.10 -0.04 3.26 3.32 2zr3A1 HIS 111 HB3 -0.13 -0.01 0.15 -0.04 3.20 3.16 2zr3A1 HIS 111 HD2 -1.79 -0.02 0.02 -0.04 6.97 5.14 2zr3A1 HIS 111 HE1 -0.31 0.05 -0.02 -0.04 7.75 7.42 2zr3A1 PRO 112 HA -0.04 0.17 0.47 -0.51 4.44 4.53 2zr3A1 PRO 112 HB2 -0.10 0.03 0.06 -0.04 2.28 2.23 2zr3A1 PRO 112 HB3 -0.12 0.03 0.12 -0.04 2.02 2.00 2zr3A1 PRO 112 HG2 -0.41 0.01 0.03 -0.04 2.03 1.62 2zr3A1 PRO 112 HG3 -0.32 0.03 0.07 -0.04 2.03 1.77 2zr3A1 PRO 112 HD2 -1.35 0.03 0.24 -0.04 3.68 2.56 2zr3A1 PRO 112 HD3 -0.33 0.18 0.19 -0.04 3.65 3.65 2zr3A1 SER 113 H 0.57 0.00 -0.47 -0.55 8.46 8.02 2zr3A1 SER 113 HA 0.03 0.14 0.51 -0.75 4.49 4.42 2zr3A1 SER 113 HB2 -0.03 0.03 0.05 -0.04 3.95 3.95 2zr3A1 SER 113 HB3 0.04 -0.03 0.01 -0.04 3.93 3.90 2zr3A1 VAL 114 H 0.05 0.31 -0.32 -0.55 8.24 7.73 2zr3A1 VAL 114 HA -0.00 0.08 0.43 -0.75 4.13 3.88 2zr3A1 VAL 114 HB 0.01 0.05 0.07 -0.04 2.12 2.21 2zr3A1 VAL 114 HG13 -0.01 0.08 -0.17 -0.04 0.97 0.83 2zr3A1 VAL 114 HG23 0.02 -0.04 0.12 -0.04 0.95 1.00 2zr3A1 PRO 115 HA -0.00 0.06 0.54 -0.51 4.44 4.53 2zr3A1 PRO 115 HB2 -0.00 0.11 -0.02 -0.04 2.28 2.32 2zr3A1 PRO 115 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2zr3A1 PRO 115 HG2 -0.00 -0.09 -0.10 -0.04 2.03 1.79 2zr3A1 PRO 115 HG3 0.01 0.06 0.02 -0.04 2.03 2.07 2zr3A1 PRO 115 HD2 0.01 0.07 0.09 -0.04 3.68 3.80 2zr3A1 PRO 115 HD3 0.01 0.31 0.19 -0.04 3.65 4.11 2zr3A1 VAL 116 H -0.01 0.12 0.19 -0.55 8.24 7.99 2zr3A1 VAL 116 HA -0.01 0.01 0.66 -0.75 4.13 4.04 2zr3A1 VAL 116 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2zr3A1 VAL 116 HG13 -0.01 0.01 0.05 -0.04 0.97 0.97 2zr3A1 VAL 116 HG23 -0.01 0.02 0.07 -0.04 0.95 0.98 2zr3A1 GLY 117 H -0.01 0.24 0.28 -0.55 8.43 8.39 2zr3A1 GLY 117 HA2 -0.01 0.17 0.66 -0.51 4.01 4.32 2zr3A1 GLY 117 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 2zr3A1 LYS 118 H -0.01 0.06 0.16 -0.55 8.42 8.07 2zr3A1 LYS 118 HA -0.01 0.26 0.81 -0.75 4.32 4.63 2zr3A1 LYS 118 HB2 -0.01 0.05 0.01 -0.04 1.87 1.89 2zr3A1 LYS 118 HB3 -0.00 -0.08 0.14 -0.04 1.79 1.80 2zr3A1 LYS 118 HG2 -0.00 -0.03 -0.22 -0.04 1.46 1.16 2zr3A1 LYS 118 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 2zr3A1 LYS 118 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2zr3A1 LYS 118 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 2zr3A1 LYS 118 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2zr3A1 LYS 118 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2zr3A1 ASP 119 H -0.00 0.03 0.11 -0.55 8.40 7.99 2zr3A1 ASP 119 HA -0.00 0.28 0.54 -0.75 4.63 4.69 2zr3A1 ASP 119 HB2 0.00 -0.20 0.20 -0.04 2.71 2.67 2zr3A1 ASP 119 HB3 0.00 0.20 -0.04 -0.04 2.70 2.82 2zr3A1 GLU 120 H 0.00 0.24 0.12 -0.55 8.60 8.41 2zr3A1 GLU 120 HA -0.00 0.14 0.52 -0.75 4.29 4.19 2zr3A1 GLU 120 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2zr3A1 GLU 120 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 2zr3A1 GLU 120 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 2zr3A1 GLU 120 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2zr3A1 ASN 121 H 0.00 0.03 -0.30 -0.55 8.53 7.71 2zr3A1 ASN 121 HA 0.00 0.20 0.57 -0.75 4.76 4.77 2zr3A1 ASN 121 HB2 0.00 -0.06 0.01 -0.04 2.88 2.79 2zr3A1 ASN 121 HB3 0.00 0.08 0.14 -0.04 2.79 2.97 2zr3A1 ASN 121 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 2zr3A1 ASN 121 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 2zr3A1 ASP 122 H -0.00 0.09 -0.58 -0.55 8.40 7.36 2zr3A1 ASP 122 HA -0.01 0.28 0.86 -0.75 4.63 5.01 2zr3A1 ASP 122 HB2 -0.01 -0.07 0.11 -0.04 2.71 2.70 2zr3A1 ASP 122 HB3 -0.01 0.13 0.19 -0.04 2.70 2.97 2zr3A1 ASN 123 H -0.01 0.15 -0.19 -0.55 8.53 7.93 2zr3A1 ASN 123 HA -0.01 -0.05 0.52 -0.75 4.76 4.47 2zr3A1 ASN 123 HB2 -0.02 0.09 -0.00 -0.04 2.88 2.90 2zr3A1 ASN 123 HB3 -0.02 -0.01 -0.07 -0.04 2.79 2.65 2zr3A1 ASN 123 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 2zr3A1 ASN 123 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 2zr3A1 VAL 124 H -0.01 0.54 0.21 -0.55 8.24 8.43 2zr3A1 VAL 124 HA -0.03 0.33 1.16 -0.75 4.13 4.84 2zr3A1 VAL 124 HB -0.00 -0.05 0.16 -0.04 2.12 2.18 2zr3A1 VAL 124 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 2zr3A1 VAL 124 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 2zr3A1 PRO 125 HA -0.24 0.12 0.57 -0.51 4.44 4.38 2zr3A1 PRO 125 HB2 0.01 0.02 0.07 -0.04 2.28 2.35 2zr3A1 PRO 125 HB3 -0.38 0.06 0.07 -0.04 2.02 1.72 2zr3A1 PRO 125 HG2 -0.03 0.10 0.06 -0.04 2.03 2.12 2zr3A1 PRO 125 HG3 -0.13 -0.02 0.01 -0.04 2.03 1.85 2zr3A1 PRO 125 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 2zr3A1 PRO 125 HD3 -0.04 0.26 0.08 -0.04 3.65 3.91 2zr3A1 ILE 126 H -0.21 0.39 0.35 -0.55 8.25 8.22 2zr3A1 ILE 126 HA -0.03 0.24 0.98 -0.75 4.18 4.61 2zr3A1 ILE 126 HB -0.04 -0.03 0.14 -0.04 1.89 1.92 2zr3A1 ILE 126 HG12 -0.12 -0.00 -0.15 -0.04 1.49 1.18 2zr3A1 ILE 126 HG13 -0.14 0.00 -0.31 -0.04 1.21 0.71 2zr3A1 ILE 126 HG23 -0.01 0.10 -0.13 -0.04 0.93 0.84 2zr3A1 ILE 126 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 2zr3A1 ARG 127 H -0.40 0.26 0.17 -0.55 8.46 7.94 2zr3A1 ARG 127 HA 0.05 0.08 0.51 -0.75 4.34 4.23 2zr3A1 ARG 127 HB2 -0.04 0.24 0.08 -0.04 1.90 2.14 2zr3A1 ARG 127 HB3 -0.10 -0.14 -0.13 -0.04 1.80 1.39 2zr3A1 ARG 127 HG2 0.05 -0.08 -0.22 -0.04 1.67 1.38 2zr3A1 ARG 127 HG3 0.06 0.06 0.09 -0.04 1.67 1.85 2zr3A1 ARG 127 HD2 0.06 0.00 -0.04 -0.04 3.22 3.21 2zr3A1 ARG 127 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 2zr3A1 PHE 128 H 0.23 0.24 0.23 -0.55 8.34 8.49 2zr3A1 PHE 128 HA -0.06 0.20 1.12 -0.75 4.62 5.13 2zr3A1 PHE 128 HB2 -0.05 0.06 0.01 -0.04 3.15 3.13 2zr3A1 PHE 128 HB3 -0.04 0.03 0.11 -0.04 3.06 3.11 2zr3A1 PHE 128 HD2 -0.08 -0.04 -0.11 -0.04 7.28 7.01 2zr3A1 PHE 128 HE2 -0.25 0.05 -0.09 -0.04 7.38 7.06 2zr3A1 PHE 128 HZ -0.18 0.06 -0.13 -0.04 7.32 7.03 2zr3A1 TRP 129 H 0.03 0.61 0.37 -0.55 7.97 8.43 2zr3A1 TRP 129 HA -0.08 0.07 0.67 -0.75 4.62 4.52 2zr3A1 TRP 129 HB2 -0.31 0.09 -0.21 -0.04 3.23 2.76 2zr3A1 TRP 129 HB3 -1.20 -0.04 -0.07 -0.04 3.23 1.88 2zr3A1 TRP 129 HD1 0.01 0.04 0.06 -0.04 7.22 7.28 2zr3A1 TRP 129 HE1 0.05 0.00 -0.00 -0.04 10.20 10.21 2zr3A1 TRP 129 HE3 -0.02 -0.06 -0.34 -0.04 7.59 7.13 2zr3A1 TRP 129 HZ2 0.08 0.02 -0.01 -0.04 7.44 7.49 2zr3A1 TRP 129 HZ3 0.22 -0.01 -0.67 -0.04 7.13 6.62 2zr3A1 TRP 129 HH2 0.13 0.13 0.05 -0.04 7.19 7.46 2zr3A1 GLY 130 H -1.33 0.09 0.13 -0.55 8.43 6.77 2zr3A1 GLY 130 HA2 -1.32 0.02 0.34 -0.51 4.01 2.54 2zr3A1 GLY 130 HA3 -0.70 0.12 0.52 -0.51 4.01 3.44 2zr3A1 LYS 131 H -0.29 0.18 0.08 -0.55 8.42 7.83 2zr3A1 LYS 131 HA -0.14 0.30 0.69 -0.75 4.32 4.42 2zr3A1 LYS 131 HB2 -0.17 -0.05 -0.05 -0.04 1.87 1.56 2zr3A1 LYS 131 HB3 -0.11 0.02 0.12 -0.04 1.79 1.78 2zr3A1 LYS 131 HG2 -0.09 0.01 -0.40 -0.04 1.46 0.94 2zr3A1 LYS 131 HG3 -0.12 -0.01 -0.33 -0.04 1.46 0.96 2zr3A1 LYS 131 HD2 -0.10 -0.03 -0.09 -0.04 1.69 1.44 2zr3A1 LYS 131 HD3 -0.07 -0.00 -0.08 -0.04 1.68 1.49 2zr3A1 LYS 131 HE2 -0.08 -0.03 -0.20 -0.04 2.99 2.63 2zr3A1 LYS 131 HE3 -0.13 0.10 -0.17 -0.04 2.99 2.76 2zr3A1 ALA 132 H -0.07 0.57 0.19 -0.55 8.40 8.53 2zr3A1 ALA 132 HA 0.01 0.10 0.51 -0.75 4.34 4.20 2zr3A1 ALA 132 HB3 -0.61 0.00 -0.06 -0.04 1.41 0.70 2zr3A1 ARG 133 H 0.12 0.22 0.22 -0.55 8.46 8.46 2zr3A1 ARG 133 HA -0.05 0.15 0.68 -0.75 4.34 4.37 2zr3A1 ARG 133 HB2 0.04 -0.01 0.22 -0.04 1.90 2.11 2zr3A1 ARG 133 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.72 2zr3A1 ARG 133 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 2zr3A1 ARG 133 HG3 0.02 0.06 0.18 -0.04 1.67 1.89 2zr3A1 ARG 133 HD2 0.03 0.04 0.11 -0.04 3.22 3.36 2zr3A1 ARG 133 HD3 0.02 0.11 0.14 -0.04 3.22 3.45 2zr3A1 VAL 134 H -0.11 0.83 0.35 -0.55 8.24 8.76 2zr3A1 VAL 134 HA 0.21 0.21 1.10 -0.75 4.13 4.90 2zr3A1 VAL 134 HB -0.40 -0.06 -0.06 -0.04 2.12 1.57 2zr3A1 VAL 134 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.68 2zr3A1 VAL 134 HG23 -1.39 0.05 -0.32 -0.04 0.95 -0.75 2zr3A1 TRP 135 H 0.36 0.22 0.16 -0.55 7.97 8.16 2zr3A1 TRP 135 HA -0.20 0.25 0.62 -0.75 4.62 4.53 2zr3A1 TRP 135 HB2 -0.17 0.17 0.20 -0.04 3.23 3.39 2zr3A1 TRP 135 HB3 -0.24 -0.05 0.14 -0.04 3.23 3.04 2zr3A1 TRP 135 HD1 -0.19 0.36 -0.18 -0.04 7.22 7.16 2zr3A1 TRP 135 HE1 -0.06 0.10 -0.04 -0.04 10.20 10.15 2zr3A1 TRP 135 HE3 -1.66 0.05 -0.15 -0.04 7.59 5.80 2zr3A1 TRP 135 HZ2 -0.07 0.01 0.03 -0.04 7.44 7.37 2zr3A1 TRP 135 HZ3 -0.28 0.08 -0.06 -0.04 7.13 6.83 2zr3A1 TRP 135 HH2 -0.09 0.01 0.02 -0.04 7.19 7.10 2zr3A1 LYS 136 H -0.28 0.65 0.32 -0.55 8.42 8.56 2zr3A1 LYS 136 HA -0.28 0.01 0.36 -0.75 4.32 3.66 2zr3A1 LYS 136 HB2 -0.24 0.06 0.16 -0.04 1.87 1.81 2zr3A1 LYS 136 HB3 -0.61 0.02 0.18 -0.04 1.79 1.34 2zr3A1 LYS 136 HG2 -0.34 -0.02 -0.17 -0.04 1.46 0.89 2zr3A1 LYS 136 HG3 -0.20 -0.03 0.06 -0.04 1.46 1.25 2zr3A1 LYS 136 HD2 -0.12 -0.00 0.03 -0.04 1.69 1.55 2zr3A1 LYS 136 HD3 -0.20 0.03 0.02 -0.04 1.68 1.49 2zr3A1 LYS 136 HE2 -0.16 -0.01 -0.03 -0.04 2.99 2.76 2zr3A1 LYS 136 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2zr3A1 GLY 137 H -2.62 0.15 -0.22 -0.55 8.43 5.19 2zr3A1 GLY 137 HA2 -0.70 0.05 0.38 -0.51 4.01 3.23 2zr3A1 GLY 137 HA3 -1.94 0.05 0.30 -0.51 4.01 1.91 2zr3A1 HIS 138 H -0.23 0.72 -0.41 -0.55 8.41 7.95 2zr3A1 HIS 138 HA 0.08 0.19 0.94 -0.75 4.63 5.08 2zr3A1 HIS 138 HB2 0.25 0.08 0.03 -0.04 3.26 3.58 2zr3A1 HIS 138 HB3 0.34 -0.06 0.05 -0.04 3.20 3.49 2zr3A1 HIS 138 HD2 0.24 0.06 -0.05 -0.04 6.97 7.17 2zr3A1 HIS 138 HE1 0.02 0.25 -0.18 -0.04 7.75 7.80 2zr3A1 LEU 139 H -0.10 0.40 -0.04 -0.55 8.37 8.08 2zr3A1 LEU 139 HA -0.13 0.02 0.27 -0.75 4.35 3.76 2zr3A1 LEU 139 HB2 -0.14 0.13 0.17 -0.04 1.64 1.75 2zr3A1 LEU 139 HB3 -0.10 -0.05 0.12 -0.04 1.64 1.57 2zr3A1 LEU 139 HG -0.08 0.01 -0.00 -0.04 1.64 1.53 2zr3A1 LEU 139 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.65 2zr3A1 LEU 139 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.63 2zr3A1 GLU 140 H -0.02 0.14 -0.19 -0.55 8.60 7.99 2zr3A1 GLU 140 HA -0.01 0.07 0.43 -0.75 4.29 4.03 2zr3A1 GLU 140 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 2zr3A1 GLU 140 HB3 0.01 0.01 0.08 -0.04 1.99 2.04 2zr3A1 GLU 140 HG2 0.01 0.02 -0.16 -0.04 2.34 2.17 2zr3A1 GLU 140 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.30 2zr3A1 ARG 141 H 0.08 0.15 -0.05 -0.55 8.46 8.09 2zr3A1 ARG 141 HA 0.06 -0.00 0.36 -0.75 4.34 4.00 2zr3A1 ARG 141 HB2 0.11 -0.04 0.17 -0.04 1.90 2.09 2zr3A1 ARG 141 HB3 0.17 0.12 0.14 -0.04 1.80 2.19 2zr3A1 ARG 141 HG2 0.14 0.02 -0.03 -0.04 1.67 1.76 2zr3A1 ARG 141 HG3 0.08 -0.07 0.10 -0.04 1.67 1.73 2zr3A1 ARG 141 HD2 0.05 -0.05 0.05 -0.04 3.22 3.23 2zr3A1 ARG 141 HD3 0.07 -0.06 0.07 -0.04 3.22 3.27 2zr3A1 PHE 142 H 0.22 0.70 -0.26 -0.55 8.34 8.45 2zr3A1 PHE 142 HA 0.01 0.01 0.26 -0.75 4.62 4.14 2zr3A1 PHE 142 HB2 -0.15 -0.03 -0.13 -0.04 3.15 2.79 2zr3A1 PHE 142 HB3 -0.25 0.11 -0.05 -0.04 3.06 2.82 2zr3A1 PHE 142 HD2 -1.73 0.01 -0.23 -0.04 7.28 5.29 2zr3A1 PHE 142 HE2 -0.90 0.03 -0.20 -0.04 7.38 6.27 2zr3A1 PHE 142 HZ -0.28 0.08 -0.27 -0.04 7.32 6.81 2zr3A1 LEU 143 H 0.04 0.58 -0.10 -0.55 8.37 8.35 2zr3A1 LEU 143 HA -0.25 -0.07 0.35 -0.75 4.35 3.63 2zr3A1 LEU 143 HB2 -0.03 0.10 0.14 -0.04 1.64 1.80 2zr3A1 LEU 143 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.53 2zr3A1 LEU 143 HG -0.02 0.15 0.10 -0.04 1.64 1.83 2zr3A1 LEU 143 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2zr3A1 LEU 143 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2zr3A1 GLU 144 H -0.05 0.56 -0.21 -0.55 8.60 8.36 2zr3A1 GLU 144 HA -0.05 0.01 0.46 -0.75 4.29 3.95 2zr3A1 GLU 144 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 2zr3A1 GLU 144 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 2zr3A1 GLU 144 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.28 2zr3A1 GLU 144 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 2zr3A1 GLN 145 H -0.06 0.51 -0.07 -0.55 8.47 8.30 2zr3A1 GLN 145 HA -0.04 0.07 0.46 -0.75 4.36 4.10 2zr3A1 GLN 145 HB2 0.13 0.11 0.09 -0.04 2.15 2.45 2zr3A1 GLN 145 HB3 0.08 -0.08 0.02 -0.04 2.02 2.00 2zr3A1 GLN 145 HG2 0.08 0.15 0.11 -0.04 2.40 2.70 2zr3A1 GLN 145 HG3 0.23 -0.08 0.02 -0.04 2.39 2.52 2zr3A1 GLN 145 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2zr3A1 GLN 145 HE22 0.02 -0.06 -0.17 -0.04 7.69 7.44 2zr3A1 SER 146 H -0.37 0.39 -0.19 -0.55 8.46 7.75 2zr3A1 SER 146 HA -0.20 0.16 0.60 -0.75 4.49 4.29 2zr3A1 SER 146 HB2 -0.54 -0.19 -0.05 -0.04 3.95 3.12 2zr3A1 SER 146 HB3 -0.76 0.01 -0.06 -0.04 3.93 3.07 2zr3A1 GLN 147 H -0.19 0.38 -0.35 -0.55 8.47 7.76 2zr3A1 GLN 147 HA -0.11 0.08 0.33 -0.75 4.36 3.90 2zr3A1 GLN 147 HB2 -0.22 0.19 0.08 -0.04 2.15 2.16 2zr3A1 GLN 147 HB3 -0.09 -0.06 0.21 -0.04 2.02 2.04 2zr3A1 GLN 147 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 2zr3A1 GLN 147 HG3 0.02 0.08 -0.38 -0.04 2.39 2.08 2zr3A1 GLN 147 HE21 0.04 0.05 0.04 -0.04 6.97 7.06 2zr3A1 GLN 147 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 2zr3A1 GLY 148 H -0.22 0.17 -0.25 -0.55 8.43 7.58 2zr3A1 GLY 148 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 2zr3A1 GLY 148 HA3 -0.08 0.05 0.32 -0.51 4.01 3.79 2zr3A1 LYS 149 H -0.39 0.31 -1.20 -0.55 8.42 6.59 2zr3A1 LYS 149 HA -0.20 0.05 0.43 -0.75 4.32 3.85 2zr3A1 LYS 149 HB2 -0.90 0.20 0.02 -0.04 1.87 1.14 2zr3A1 LYS 149 HB3 -0.29 -0.11 0.10 -0.04 1.79 1.45 2zr3A1 LYS 149 HG2 -0.12 -0.09 0.00 -0.04 1.46 1.20 2zr3A1 LYS 149 HG3 -0.20 0.40 0.04 -0.04 1.46 1.66 2zr3A1 LYS 149 HD2 -0.05 0.05 -0.00 -0.04 1.69 1.65 2zr3A1 LYS 149 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 2zr3A1 LYS 149 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2zr3A1 LYS 149 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 2zr3A1 MET 150 H -0.28 0.04 -0.53 -0.55 8.47 7.16 2zr3A1 MET 150 HA -0.14 0.18 0.98 -0.75 4.52 4.78 2zr3A1 MET 150 HB2 -0.26 0.02 -0.11 -0.04 2.15 1.75 2zr3A1 MET 150 HB3 -0.16 -0.10 -0.06 -0.04 2.03 1.67 2zr3A1 MET 150 HG2 0.19 0.12 -0.29 -0.04 2.63 2.61 2zr3A1 MET 150 HG3 0.04 0.06 0.01 -0.04 2.56 2.62 2zr3A1 MET 150 HE3 0.16 -0.04 -0.12 -0.04 2.10 2.05 2zr3A1 GLU 151 H -0.07 0.17 0.12 -0.55 8.60 8.26 2zr3A1 GLU 151 HA -0.10 0.08 0.55 -0.75 4.29 4.07 2zr3A1 GLU 151 HB2 -0.12 0.00 0.06 -0.04 2.09 1.99 2zr3A1 GLU 151 HB3 -0.14 0.05 0.07 -0.04 1.99 1.94 2zr3A1 GLU 151 HG2 -0.15 -0.04 -0.22 -0.04 2.34 1.89 2zr3A1 GLU 151 HG3 -0.20 -0.01 0.08 -0.04 2.34 2.17 2zr3A1 TYR 152 H -0.41 0.19 0.20 -0.55 8.29 7.71 2zr3A1 TYR 152 HA -0.22 0.09 0.62 -0.75 4.56 4.30 2zr3A1 TYR 152 HB2 -0.61 0.11 0.10 -0.04 3.06 2.63 2zr3A1 TYR 152 HB3 -0.44 0.04 -0.29 -0.04 2.98 2.24 2zr3A1 TYR 152 HD2 -0.11 0.11 -0.27 -0.04 7.15 6.84 2zr3A1 TYR 152 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.67 2zr3A1 GLU 153 H -0.04 0.73 0.28 -0.55 8.60 9.01 2zr3A1 GLU 153 HA -0.09 0.06 0.76 -0.75 4.29 4.27 2zr3A1 GLU 153 HB2 -0.07 0.03 -0.14 -0.04 2.09 1.86 2zr3A1 GLU 153 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.89 2zr3A1 GLU 153 HG2 -0.03 0.09 -0.19 -0.04 2.34 2.17 2zr3A1 GLU 153 HG3 -0.04 -0.05 0.08 -0.04 2.34 2.29 2zr3A1 ILE 154 H -0.01 0.10 0.15 -0.55 8.25 7.94 2zr3A1 ILE 154 HA -0.05 0.30 0.72 -0.75 4.18 4.40 2zr3A1 ILE 154 HB -0.02 -0.04 0.09 -0.04 1.89 1.88 2zr3A1 ILE 154 HG12 0.11 -0.05 -0.00 -0.04 1.49 1.51 2zr3A1 ILE 154 HG13 0.03 -0.00 0.00 -0.04 1.21 1.20 2zr3A1 ILE 154 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.73 2zr3A1 ILE 154 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 2zr3A1 LEU 155 H -0.07 0.61 0.34 -0.55 8.37 8.70 2zr3A1 LEU 155 HA -0.13 0.11 0.98 -0.75 4.35 4.56 2zr3A1 LEU 155 HB2 -0.21 -0.03 -0.16 -0.04 1.64 1.20 2zr3A1 LEU 155 HB3 -0.74 0.09 -0.08 -0.04 1.64 0.87 2zr3A1 LEU 155 HG -0.17 0.01 -0.37 -0.04 1.64 1.08 2zr3A1 LEU 155 HD13 -0.53 0.02 -0.17 -0.04 0.93 0.20 2zr3A1 LEU 155 HD23 -0.23 0.01 -0.01 -0.04 0.89 0.62 2zr3A1 GLU 156 H 0.02 0.15 0.14 -0.55 8.60 8.36 2zr3A1 GLU 156 HA 0.06 0.03 0.48 -0.75 4.29 4.11 2zr3A1 GLU 156 HB2 0.25 -0.03 0.12 -0.04 2.09 2.38 2zr3A1 GLU 156 HB3 0.12 0.02 0.08 -0.04 1.99 2.16 2zr3A1 GLU 156 HG2 0.10 0.02 0.05 -0.04 2.34 2.48 2zr3A1 GLU 156 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 2zr3A1 TRP 157 H 0.30 0.01 0.03 -0.55 7.97 7.75 2zr3A1 TRP 157 HA 0.11 0.08 0.52 -0.75 4.62 4.57 2zr3A1 TRP 157 HB2 -0.00 0.10 0.02 -0.04 3.23 3.31 2zr3A1 TRP 157 HB3 0.04 -0.02 0.08 -0.04 3.23 3.28 2zr3A1 TRP 157 HD1 0.05 -0.06 0.09 -0.04 7.22 7.25 2zr3A1 TRP 157 HE1 0.04 0.03 0.03 -0.04 10.20 10.25 2zr3A1 TRP 157 HE3 -0.06 0.24 -0.48 -0.04 7.59 7.25 2zr3A1 TRP 157 HZ2 0.03 0.07 -0.03 -0.04 7.44 7.46 2zr3A1 TRP 157 HZ3 -0.04 -0.01 -0.24 -0.04 7.13 6.80 2zr3A1 TRP 157 HH2 0.01 0.15 -0.45 -0.04 7.19 6.87 2zr3A1 LYS 158 H 0.13 0.09 0.14 -0.55 8.42 8.22 2zr3A1 LYS 158 HA -1.05 0.16 0.70 -0.75 4.32 3.37 2zr3A1 LYS 158 HB2 -0.69 -0.06 0.11 -0.04 1.87 1.19 2zr3A1 LYS 158 HB3 -0.36 -0.05 0.13 -0.04 1.79 1.47 2zr3A1 LYS 158 HG2 -0.77 0.28 -0.09 -0.04 1.46 0.83 2zr3A1 LYS 158 HG3 -2.49 -0.02 0.08 -0.04 1.46 -1.02 2zr3A1 LYS 158 HD2 -1.35 -0.07 0.02 -0.04 1.69 0.26 2zr3A1 LYS 158 HD3 -0.51 -0.06 0.01 -0.04 1.68 1.08 2zr3A1 LYS 158 HE2 -0.45 0.05 0.01 -0.04 2.99 2.56 2zr3A1 LYS 158 HE3 -0.99 0.05 0.01 -0.04 2.99 2.02 2zr3A1 PRO 159 HA 0.10 0.01 0.35 -0.51 4.44 4.39 2zr3A1 PRO 159 HB2 -0.15 0.04 -0.26 -0.04 2.28 1.87 2zr3A1 PRO 159 HB3 -0.14 0.06 -0.07 -0.04 2.02 1.83 2zr3A1 PRO 159 HG2 -0.12 0.18 0.13 -0.04 2.03 2.18 2zr3A1 PRO 159 HG3 -0.50 -0.01 -0.01 -0.04 2.03 1.47 2zr3A1 PRO 159 HD2 -0.50 0.11 0.26 -0.04 3.68 3.52 2zr3A1 PRO 159 HD3 -0.52 0.14 0.34 -0.04 3.65 3.57 2zr3A1 LYS 160 H 0.11 0.13 0.12 -0.55 8.42 8.22 2zr3A1 LYS 160 HA -0.06 0.15 0.67 -0.75 4.32 4.33 2zr3A1 LYS 160 HB2 0.03 0.01 0.00 -0.04 1.87 1.87 2zr3A1 LYS 160 HB3 -0.01 -0.11 0.11 -0.04 1.79 1.73 2zr3A1 LYS 160 HG2 0.03 0.07 -0.04 -0.04 1.46 1.48 2zr3A1 LYS 160 HG3 0.11 0.04 0.04 -0.04 1.46 1.61 2zr3A1 LYS 160 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 2zr3A1 LYS 160 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.51 2zr3A1 LYS 160 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2zr3A1 LYS 160 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2zr3A1 LEU 161 H -0.06 0.10 0.15 -0.55 8.37 8.01 2zr3A1 LEU 161 HA -0.04 0.15 0.63 -0.75 4.35 4.33 2zr3A1 LEU 161 HB2 -0.08 -0.07 0.10 -0.04 1.64 1.55 2zr3A1 LEU 161 HB3 -0.05 -0.08 0.09 -0.04 1.64 1.56 2zr3A1 LEU 161 HG -0.09 0.09 -0.04 -0.04 1.64 1.57 2zr3A1 LEU 161 HD13 -0.07 0.02 0.00 -0.04 0.93 0.84 2zr3A1 LEU 161 HD23 -0.09 0.03 -0.22 -0.04 0.89 0.56 2zr3A1 HIS 162 H 0.14 0.18 0.12 -0.55 8.41 8.31 2zr3A1 HIS 162 HA 0.00 0.16 0.27 -0.75 4.63 4.31 2zr3A1 HIS 162 HB2 0.01 0.10 0.06 -0.04 3.26 3.40 2zr3A1 HIS 162 HB3 -0.03 0.07 0.14 -0.04 3.20 3.33 2zr3A1 HIS 162 HD2 0.05 0.08 -0.19 -0.04 6.97 6.87 2zr3A1 HIS 162 HE1 -0.03 0.10 0.01 -0.04 7.75 7.78 2zr3A1 VAL 163 H -0.56 0.11 -0.19 -0.55 8.24 7.04 2zr3A1 VAL 163 HA -0.32 0.03 0.30 -0.75 4.13 3.39 2zr3A1 VAL 163 HB -0.22 0.02 -0.01 -0.04 2.12 1.87 2zr3A1 VAL 163 HG13 -0.31 0.00 -0.13 -0.04 0.97 0.49 2zr3A1 VAL 163 HG23 -0.48 0.01 0.08 -0.04 0.95 0.51 2zr3A1 ASP 164 H -0.10 0.12 -0.29 -0.55 8.40 7.58 2zr3A1 ASP 164 HA -0.02 0.05 0.43 -0.75 4.63 4.34 2zr3A1 ASP 164 HB2 -0.03 0.07 0.11 -0.04 2.71 2.82 2zr3A1 ASP 164 HB3 -0.02 0.04 0.03 -0.04 2.70 2.70 2zr3A1 LEU 165 H -0.01 0.53 -0.07 -0.55 8.37 8.27 2zr3A1 LEU 165 HA 0.01 0.05 0.36 -0.75 4.35 4.02 2zr3A1 LEU 165 HB2 0.05 -0.05 0.04 -0.04 1.64 1.64 2zr3A1 LEU 165 HB3 0.05 0.05 -0.06 -0.04 1.64 1.63 2zr3A1 LEU 165 HG 0.03 -0.09 -0.10 -0.04 1.64 1.44 2zr3A1 LEU 165 HD13 0.07 0.01 -0.21 -0.04 0.93 0.75 2zr3A1 LEU 165 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 2zr3A1 LEU 166 H 0.03 0.72 -0.26 -0.55 8.37 8.30 2zr3A1 LEU 166 HA 0.03 0.01 0.31 -0.75 4.35 3.94 2zr3A1 LEU 166 HB2 0.10 0.16 0.08 -0.04 1.64 1.94 2zr3A1 LEU 166 HB3 0.04 -0.12 -0.14 -0.04 1.64 1.38 2zr3A1 LEU 166 HG 0.12 0.12 -0.04 -0.04 1.64 1.80 2zr3A1 LEU 166 HD13 0.20 -0.04 -0.17 -0.04 0.93 0.88 2zr3A1 LEU 166 HD23 0.04 0.00 -0.10 -0.04 0.89 0.80 2zr3A1 GLU 167 H 0.04 0.43 -0.22 -0.55 8.60 8.30 2zr3A1 GLU 167 HA 0.02 -0.01 0.50 -0.75 4.29 4.05 2zr3A1 GLU 167 HB2 0.04 0.13 0.25 -0.04 2.09 2.47 2zr3A1 GLU 167 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2zr3A1 GLU 167 HG2 0.09 -0.05 0.07 -0.04 2.34 2.41 2zr3A1 GLU 167 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 2zr3A1 ILE 168 H 0.00 0.54 0.03 -0.55 8.25 8.26 2zr3A1 ILE 168 HA -0.01 0.04 0.47 -0.75 4.18 3.92 2zr3A1 ILE 168 HB -0.02 0.02 0.14 -0.04 1.89 1.99 2zr3A1 ILE 168 HG12 -0.00 0.24 0.15 -0.04 1.49 1.84 2zr3A1 ILE 168 HG13 -0.01 -0.00 -0.21 -0.04 1.21 0.94 2zr3A1 ILE 168 HG23 -0.01 0.06 0.02 -0.04 0.93 0.96 2zr3A1 ILE 168 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2zr3A1 LEU 169 H -0.00 0.41 -0.38 -0.55 8.37 7.84 2zr3A1 LEU 169 HA -0.03 0.10 0.57 -0.75 4.35 4.24 2zr3A1 LEU 169 HB2 -0.00 0.23 0.09 -0.04 1.64 1.92 2zr3A1 LEU 169 HB3 -0.02 -0.14 -0.03 -0.04 1.64 1.40 2zr3A1 LEU 169 HG -0.03 -0.02 -0.19 -0.04 1.64 1.37 2zr3A1 LEU 169 HD13 -0.00 0.04 -0.18 -0.04 0.93 0.75 2zr3A1 LEU 169 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.74 2zr3A1 GLY 170 H -0.02 0.38 -0.34 -0.55 8.43 7.90 2zr3A1 GLY 170 HA2 -0.03 0.02 0.35 -0.51 4.01 3.85 2zr3A1 GLY 170 HA3 -0.03 0.02 0.46 -0.51 4.01 3.94 2zr3A1 GLY 171 H -0.02 0.68 -0.05 -0.55 8.43 8.50 2zr3A1 GLY 171 HA2 -0.03 0.11 0.44 -0.51 4.01 4.02 2zr3A1 GLY 171 HA3 -0.02 -0.01 0.27 -0.51 4.01 3.75 2zr3A1 ALA 172 H -0.06 0.27 -0.17 -0.55 8.40 7.89 2zr3A1 ALA 172 HA -0.10 0.18 0.57 -0.75 4.34 4.24 2zr3A1 ALA 172 HB3 -0.34 0.01 -0.16 -0.04 1.41 0.88 2zr3A1 ASP 173 H -0.13 0.62 0.22 -0.55 8.40 8.56 2zr3A1 ASP 173 HA -0.07 0.14 0.86 -0.75 4.63 4.80 2zr3A1 ASP 173 HB2 -0.09 0.10 -0.07 -0.04 2.71 2.61 2zr3A1 ASP 173 HB3 -0.04 0.00 0.13 -0.04 2.70 2.76 2zr3A1 PHE 174 H 0.10 0.18 0.13 -0.55 8.34 8.20 2zr3A1 PHE 174 HA 0.17 0.23 0.92 -0.75 4.62 5.18 2zr3A1 PHE 174 HB2 0.06 0.00 0.13 -0.04 3.15 3.30 2zr3A1 PHE 174 HB3 0.09 0.05 0.06 -0.04 3.06 3.21 2zr3A1 PHE 174 HD2 0.09 0.12 0.03 -0.04 7.28 7.48 2zr3A1 PHE 174 HE2 0.04 0.14 -0.19 -0.04 7.38 7.33 2zr3A1 PHE 174 HZ -0.02 -0.02 -0.23 -0.04 7.32 7.01 2zr3A1 ALA 175 H 0.19 0.08 0.12 -0.55 8.40 8.24 2zr3A1 ALA 175 HA 0.13 0.13 0.38 -0.75 4.34 4.22 2zr3A1 ALA 175 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 2zr3A1 ARG 176 H 0.09 0.07 -0.15 -0.55 8.46 7.92 2zr3A1 ARG 176 HA 0.10 0.10 0.34 -0.75 4.34 4.12 2zr3A1 ARG 176 HB2 0.00 -0.02 -0.03 -0.04 1.90 1.81 2zr3A1 ARG 176 HB3 0.03 0.08 -0.04 -0.04 1.80 1.83 2zr3A1 ARG 176 HG2 0.00 0.06 0.00 -0.04 1.67 1.69 2zr3A1 ARG 176 HG3 0.00 -0.09 0.03 -0.04 1.67 1.57 2zr3A1 ARG 176 HD2 -0.14 -0.02 -0.01 -0.04 3.22 3.01 2zr3A1 ARG 176 HD3 -0.15 0.05 -0.02 -0.04 3.22 3.05 2zr3A1 ALA 177 H 0.30 0.10 -0.55 -0.55 8.40 7.70 2zr3A1 ALA 177 HA 0.03 0.05 0.31 -0.75 4.34 3.98 2zr3A1 ALA 177 HB3 0.14 0.04 -0.11 -0.04 1.41 1.43 2zr3A1 ALA 178 H 0.18 0.53 -0.12 -0.55 8.40 8.45 2zr3A1 ALA 178 HA 0.15 0.52 0.43 -0.75 4.34 4.69 2zr3A1 ALA 178 HB3 0.13 0.01 0.08 -0.04 1.41 1.58 2zr3A1 LYS 179 H 0.11 0.26 -0.34 -0.55 8.42 7.89 2zr3A1 LYS 179 HA 0.05 0.03 0.44 -0.75 4.32 4.09 2zr3A1 LYS 179 HB2 0.06 -0.07 0.05 -0.04 1.87 1.86 2zr3A1 LYS 179 HB3 0.08 0.15 0.17 -0.04 1.79 2.15 2zr3A1 LYS 179 HG2 0.04 0.05 -0.29 -0.04 1.46 1.22 2zr3A1 LYS 179 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2zr3A1 LYS 179 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 2zr3A1 LYS 179 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2zr3A1 LYS 179 HE2 0.05 -0.04 0.03 -0.04 2.99 2.99 2zr3A1 LYS 179 HE3 0.04 0.04 -0.04 -0.04 2.99 3.00 2zr3A1 VAL 180 H 0.07 0.40 -0.12 -0.55 8.24 8.04 2zr3A1 VAL 180 HA 0.00 0.07 0.64 -0.75 4.13 4.08 2zr3A1 VAL 180 HB 0.04 0.07 0.18 -0.04 2.12 2.37 2zr3A1 VAL 180 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.62 2zr3A1 VAL 180 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.97 2zr3A1 SER 181 H -0.03 0.74 0.13 -0.55 8.46 8.76 2zr3A1 SER 181 HA -0.15 0.20 0.97 -0.75 4.49 4.76 2zr3A1 SER 181 HB2 -0.45 -0.01 -0.07 -0.04 3.95 3.38 2zr3A1 SER 181 HB3 -1.03 -0.03 0.06 -0.04 3.93 2.89 2zr3A1 GLY 182 H 0.07 0.30 0.11 -0.55 8.43 8.36 2zr3A1 GLY 182 HA2 0.11 0.04 0.39 -0.51 4.01 4.04 2zr3A1 GLY 182 HA3 0.17 0.20 0.90 -0.51 4.01 4.78 2zr3A1 SER 183 H 0.17 0.14 0.18 -0.55 8.46 8.40 2zr3A1 SER 183 HA 0.16 0.04 0.66 -0.75 4.49 4.60 2zr3A1 SER 183 HB2 0.07 -0.08 0.15 -0.04 3.95 4.04 2zr3A1 SER 183 HB3 0.09 -0.01 0.13 -0.04 3.93 4.09 2zr3A1 ARG 184 H 0.08 0.02 0.23 -0.55 8.46 8.24 2zr3A1 ARG 184 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 2zr3A1 ARG 184 HB2 -0.36 0.33 -0.01 -0.04 1.90 1.83 2zr3A1 ARG 184 HB3 -0.53 -0.10 0.30 -0.04 1.80 1.42 2zr3A1 ARG 184 HG2 -0.11 0.04 0.10 -0.04 1.67 1.66 2zr3A1 ARG 184 HG3 -0.06 -0.14 -0.12 -0.04 1.67 1.31 2zr3A1 ARG 184 HD2 -0.24 0.11 -0.05 -0.04 3.22 3.00 2zr3A1 ARG 184 HD3 -0.31 0.03 -0.04 -0.04 3.22 2.86 2zr3A1 PHE 185 H 0.27 0.14 -0.16 -0.55 8.34 8.04 2zr3A1 PHE 185 HA -0.03 0.11 0.81 -0.75 4.62 4.75 2zr3A1 PHE 185 HB2 0.05 0.15 -0.28 -0.04 3.15 3.02 2zr3A1 PHE 185 HB3 -0.11 -0.04 -0.09 -0.04 3.06 2.78 2zr3A1 PHE 185 HD2 -0.05 0.01 -0.19 -0.04 7.28 7.01 2zr3A1 PHE 185 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2zr3A1 PHE 185 HZ -0.07 -0.00 -0.04 -0.04 7.32 7.16 2zr3A1 TYR 186 H -0.33 0.29 0.17 -0.55 8.29 7.87 2zr3A1 TYR 186 HA 0.12 0.12 0.77 -0.75 4.56 4.82 2zr3A1 TYR 186 HB2 -0.09 -0.04 -0.10 -0.04 3.06 2.79 2zr3A1 TYR 186 HB3 0.33 0.10 -0.31 -0.04 2.98 3.05 2zr3A1 TYR 186 HD2 0.09 -0.01 -0.42 -0.04 7.15 6.77 2zr3A1 TYR 186 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 2zr3A1 TYR 187 H 0.13 0.33 0.18 -0.55 8.29 8.38 2zr3A1 TYR 187 HA 0.06 0.19 0.87 -0.75 4.56 4.92 2zr3A1 TYR 187 HB2 -0.04 0.04 0.28 -0.04 3.06 3.30 2zr3A1 TYR 187 HB3 -0.01 0.05 -0.02 -0.04 2.98 2.96 2zr3A1 TYR 187 HD2 0.00 -0.02 -0.04 -0.04 7.15 7.06 2zr3A1 TYR 187 HE2 -0.01 0.03 -0.28 -0.04 6.85 6.55 2zr3A1 LEU 188 H 0.22 0.19 0.10 -0.55 8.37 8.34 2zr3A1 LEU 188 HA 0.02 0.19 0.80 -0.75 4.35 4.61 2zr3A1 LEU 188 HB2 0.18 -0.03 0.08 -0.04 1.64 1.83 2zr3A1 LEU 188 HB3 0.08 0.02 -0.11 -0.04 1.64 1.59 2zr3A1 LEU 188 HG -0.00 0.06 -0.04 -0.04 1.64 1.61 2zr3A1 LEU 188 HD13 -0.16 0.01 -0.10 -0.04 0.93 0.63 2zr3A1 LEU 188 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 2zr3A1 LEU 189 H 0.00 0.72 0.18 -0.55 8.37 8.72 2zr3A1 LEU 189 HA 0.03 0.17 0.90 -0.75 4.35 4.71 2zr3A1 LEU 189 HB2 -0.02 0.14 -0.19 -0.04 1.64 1.53 2zr3A1 LEU 189 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 2zr3A1 LEU 189 HG 0.01 -0.08 -0.80 -0.04 1.64 0.73 2zr3A1 LEU 189 HD13 -0.06 -0.02 -0.29 -0.04 0.93 0.53 2zr3A1 LEU 189 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 2zr3A1 ASN 190 H 0.01 0.13 0.14 -0.55 8.53 8.25 2zr3A1 ASN 190 HA 0.01 0.06 0.36 -0.75 4.76 4.43 2zr3A1 ASN 190 HB2 -0.05 0.14 -0.01 -0.04 2.88 2.92 2zr3A1 ASN 190 HB3 -0.05 -0.04 0.24 -0.04 2.79 2.89 2zr3A1 ASN 190 HD21 -0.03 -0.05 0.05 -0.04 7.03 6.96 2zr3A1 ASN 190 HD22 -0.03 0.46 -0.02 -0.04 7.74 8.10 2zr3A1 GLU 191 H -0.10 0.22 0.18 -0.55 8.60 8.36 2zr3A1 GLU 191 HA -0.07 0.03 0.39 -0.75 4.29 3.89 2zr3A1 GLU 191 HB2 -0.30 0.05 -0.04 -0.04 2.09 1.76 2zr3A1 GLU 191 HB3 -0.92 0.04 0.12 -0.04 1.99 1.20 2zr3A1 GLU 191 HG2 -0.14 -0.08 0.16 -0.04 2.34 2.24 2zr3A1 GLU 191 HG3 -0.22 0.12 0.06 -0.04 2.34 2.26 2zr3A1 ILE 192 H -0.02 0.24 -0.27 -0.55 8.25 7.65 2zr3A1 ILE 192 HA 0.07 0.00 0.37 -0.75 4.18 3.86 2zr3A1 ILE 192 HB 0.01 0.24 0.18 -0.04 1.89 2.28 2zr3A1 ILE 192 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 2zr3A1 ILE 192 HG13 0.00 -0.05 0.07 -0.04 1.21 1.20 2zr3A1 ILE 192 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.88 2zr3A1 ILE 192 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 2zr3A1 VAL 193 H 0.06 0.94 -0.22 -0.55 8.24 8.47 2zr3A1 VAL 193 HA 0.09 0.00 0.44 -0.75 4.13 3.91 2zr3A1 VAL 193 HB 0.07 0.10 -0.03 -0.04 2.12 2.23 2zr3A1 VAL 193 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 2zr3A1 VAL 193 HG23 0.07 -0.02 -0.27 -0.04 0.95 0.70 2zr3A1 ILE 194 H 0.13 0.26 -0.14 -0.55 8.25 7.96 2zr3A1 ILE 194 HA 0.12 0.02 0.36 -0.75 4.18 3.93 2zr3A1 ILE 194 HB 0.41 0.12 0.17 -0.04 1.89 2.54 2zr3A1 ILE 194 HG12 0.16 -0.07 -0.02 -0.04 1.49 1.52 2zr3A1 ILE 194 HG13 0.27 0.04 0.04 -0.04 1.21 1.52 2zr3A1 ILE 194 HG23 0.09 0.04 -0.07 -0.04 0.93 0.95 2zr3A1 ILE 194 HD13 0.10 0.00 -0.01 -0.04 0.88 0.94 2zr3A1 LEU 195 H 0.23 0.71 -0.07 -0.55 8.37 8.70 2zr3A1 LEU 195 HA 0.14 0.02 0.31 -0.75 4.35 4.07 2zr3A1 LEU 195 HB2 0.26 0.03 0.01 -0.04 1.64 1.89 2zr3A1 LEU 195 HB3 0.13 0.07 0.10 -0.04 1.64 1.90 2zr3A1 LEU 195 HG 0.09 -0.03 -0.22 -0.04 1.64 1.43 2zr3A1 LEU 195 HD13 0.11 -0.00 -0.04 -0.04 0.93 0.96 2zr3A1 LEU 195 HD23 0.11 0.00 -0.07 -0.04 0.89 0.89 2zr3A1 ASP 196 H 0.10 0.52 -0.34 -0.55 8.40 8.13 2zr3A1 ASP 196 HA 0.08 -0.05 0.35 -0.75 4.63 4.26 2zr3A1 ASP 196 HB2 0.08 0.08 0.15 -0.04 2.71 2.97 2zr3A1 ASP 196 HB3 0.12 0.18 0.21 -0.04 2.70 3.17 2zr3A1 LEU 197 H 0.10 0.56 0.02 -0.55 8.37 8.50 2zr3A1 LEU 197 HA 0.06 -0.05 0.37 -0.75 4.35 3.98 2zr3A1 LEU 197 HB2 0.08 0.14 0.09 -0.04 1.64 1.90 2zr3A1 LEU 197 HB3 0.06 -0.04 0.04 -0.04 1.64 1.65 2zr3A1 LEU 197 HG 0.09 0.19 0.07 -0.04 1.64 1.95 2zr3A1 LEU 197 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 2zr3A1 LEU 197 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.88 2zr3A1 ALA 198 H 0.06 0.77 -0.37 -0.55 8.40 8.31 2zr3A1 ALA 198 HA 0.02 -0.02 0.32 -0.75 4.34 3.90 2zr3A1 ALA 198 HB3 0.03 0.09 0.02 -0.04 1.41 1.50 2zr3A1 LEU 199 H 0.01 0.67 -0.02 -0.55 8.37 8.49 2zr3A1 LEU 199 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 2zr3A1 LEU 199 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 2zr3A1 LEU 199 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.49 2zr3A1 LEU 199 HG 0.00 0.07 0.00 -0.04 1.64 1.68 2zr3A1 LEU 199 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.79 2zr3A1 LEU 199 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2zr3A1 ILE 200 H 0.00 0.46 -0.29 -0.55 8.25 7.87 2zr3A1 ILE 200 HA -0.02 -0.02 0.42 -0.75 4.18 3.80 2zr3A1 ILE 200 HB 0.00 0.20 0.19 -0.04 1.89 2.25 2zr3A1 ILE 200 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 2zr3A1 ILE 200 HG13 0.06 0.15 -0.00 -0.04 1.21 1.37 2zr3A1 ILE 200 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2zr3A1 ILE 200 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 2zr3A1 ARG 201 H -0.05 0.60 0.01 -0.55 8.46 8.47 2zr3A1 ARG 201 HA -0.01 0.00 0.39 -0.75 4.34 3.96 2zr3A1 ARG 201 HB2 -0.13 0.14 0.16 -0.04 1.90 2.02 2zr3A1 ARG 201 HB3 0.14 -0.03 -0.01 -0.04 1.80 1.86 2zr3A1 ARG 201 HG2 0.04 -0.07 0.04 -0.04 1.67 1.64 2zr3A1 ARG 201 HG3 0.08 0.05 0.00 -0.04 1.67 1.77 2zr3A1 ARG 201 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 2zr3A1 ARG 201 HD3 0.17 0.03 -0.01 -0.04 3.22 3.37 2zr3A1 PHE 202 H -0.37 0.61 -0.13 -0.55 8.34 7.89 2zr3A1 PHE 202 HA -0.42 -0.01 0.33 -0.75 4.62 3.76 2zr3A1 PHE 202 HB2 -0.69 0.03 0.05 -0.04 3.15 2.50 2zr3A1 PHE 202 HB3 -0.32 0.06 0.13 -0.04 3.06 2.89 2zr3A1 PHE 202 HD2 -0.11 -0.01 -0.04 -0.04 7.28 7.09 2zr3A1 PHE 202 HE2 -0.11 0.03 -0.06 -0.04 7.38 7.20 2zr3A1 PHE 202 HZ -0.09 0.02 -0.03 -0.04 7.32 7.18 2zr3A1 ALA 203 H -0.15 0.58 -0.14 -0.55 8.40 8.14 2zr3A1 ALA 203 HA -0.51 -0.03 0.30 -0.75 4.34 3.35 2zr3A1 ALA 203 HB3 -0.15 0.00 0.08 -0.04 1.41 1.30 2zr3A1 LEU 204 H -0.11 0.67 -0.25 -0.55 8.37 8.13 2zr3A1 LEU 204 HA -0.06 -0.04 0.36 -0.75 4.35 3.85 2zr3A1 LEU 204 HB2 -0.04 0.21 0.19 -0.04 1.64 1.96 2zr3A1 LEU 204 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 2zr3A1 LEU 204 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2zr3A1 LEU 204 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2zr3A1 LEU 204 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 2zr3A1 ASP 205 H -0.02 0.88 0.07 -0.55 8.40 8.78 2zr3A1 ASP 205 HA 0.04 -0.04 0.36 -0.75 4.63 4.23 2zr3A1 ASP 205 HB2 0.11 0.13 0.18 -0.04 2.71 3.08 2zr3A1 ASP 205 HB3 0.11 -0.06 -0.02 -0.04 2.70 2.69 2zr3A1 ARG 206 H -0.19 0.53 -0.09 -0.55 8.46 8.17 2zr3A1 ARG 206 HA -0.05 -0.03 0.38 -0.75 4.34 3.89 2zr3A1 ARG 206 HB2 -0.45 0.16 0.10 -0.04 1.90 1.68 2zr3A1 ARG 206 HB3 -0.24 0.01 -0.05 -0.04 1.80 1.49 2zr3A1 ARG 206 HG2 -0.28 -0.01 -0.05 -0.04 1.67 1.29 2zr3A1 ARG 206 HG3 -0.10 -0.03 -0.02 -0.04 1.67 1.49 2zr3A1 ARG 206 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2zr3A1 ARG 206 HD3 -0.11 0.06 0.00 -0.04 3.22 3.13 2zr3A1 LEU 207 H -0.17 0.53 -0.05 -0.55 8.37 8.13 2zr3A1 LEU 207 HA -0.18 -0.01 0.35 -0.75 4.35 3.76 2zr3A1 LEU 207 HB2 -0.17 0.16 0.08 -0.04 1.64 1.66 2zr3A1 LEU 207 HB3 -0.36 -0.04 -0.13 -0.04 1.64 1.07 2zr3A1 LEU 207 HG -0.34 -0.06 -0.10 -0.04 1.64 1.10 2zr3A1 LEU 207 HD13 -0.88 -0.01 -0.08 -0.04 0.93 -0.07 2zr3A1 LEU 207 HD23 -0.24 0.05 -0.05 -0.04 0.89 0.61 2zr3A1 ILE 208 H 0.00 0.60 -0.20 -0.55 8.25 8.11 2zr3A1 ILE 208 HA 0.14 0.20 0.53 -0.75 4.18 4.29 2zr3A1 ILE 208 HB 0.04 0.13 0.21 -0.04 1.89 2.23 2zr3A1 ILE 208 HG12 0.08 0.14 0.12 -0.04 1.49 1.79 2zr3A1 ILE 208 HG13 0.04 0.10 0.04 -0.04 1.21 1.35 2zr3A1 ILE 208 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 2zr3A1 ILE 208 HD13 0.05 -0.05 -0.02 -0.04 0.88 0.82 2zr3A1 GLU 209 H 0.04 0.74 0.07 -0.55 8.60 8.90 2zr3A1 GLU 209 HA 0.06 -0.05 0.40 -0.75 4.29 3.94 2zr3A1 GLU 209 HB2 0.03 0.17 0.16 -0.04 2.09 2.42 2zr3A1 GLU 209 HB3 0.04 -0.10 0.05 -0.04 1.99 1.94 2zr3A1 GLU 209 HG2 0.04 -0.10 0.05 -0.04 2.34 2.30 2zr3A1 GLU 209 HG3 0.04 0.39 0.08 -0.04 2.34 2.80 2zr3A1 LYS 210 H 0.10 0.44 -0.39 -0.55 8.42 8.02 2zr3A1 LYS 210 HA 0.12 0.01 0.51 -0.75 4.32 4.20 2zr3A1 LYS 210 HB2 0.25 0.10 0.05 -0.04 1.87 2.22 2zr3A1 LYS 210 HB3 0.29 -0.08 0.13 -0.04 1.79 2.09 2zr3A1 LYS 210 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.42 2zr3A1 LYS 210 HG3 0.04 0.15 -0.03 -0.04 1.46 1.58 2zr3A1 LYS 210 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.61 2zr3A1 LYS 210 HD3 0.13 -0.03 -0.02 -0.04 1.68 1.71 2zr3A1 LYS 210 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2zr3A1 LYS 210 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 2zr3A1 GLY 211 H 0.14 0.64 -0.63 -0.55 8.43 8.03 2zr3A1 GLY 211 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 2zr3A1 GLY 211 HA3 0.03 -0.01 0.52 -0.51 4.01 4.04 2zr3A1 PHE 212 H 0.29 0.34 0.19 -0.55 8.34 8.61 2zr3A1 PHE 212 HA -0.02 0.23 0.91 -0.75 4.62 4.97 2zr3A1 PHE 212 HB2 0.02 -0.00 -0.37 -0.04 3.15 2.76 2zr3A1 PHE 212 HB3 0.03 -0.10 -0.39 -0.04 3.06 2.56 2zr3A1 PHE 212 HD2 0.02 0.10 -0.51 -0.04 7.28 6.85 2zr3A1 PHE 212 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.21 2zr3A1 PHE 212 HZ 0.04 -0.09 -0.13 -0.04 7.32 7.10 2zr3A1 THR 213 H 0.04 0.65 0.34 -0.55 8.28 8.76 2zr3A1 THR 213 HA 0.10 0.15 0.76 -0.75 4.39 4.66 2zr3A1 THR 213 HB 0.16 0.01 0.00 -0.04 4.32 4.45 2zr3A1 THR 213 HG23 0.04 -0.00 0.00 -0.04 1.22 1.22 2zr3A1 PRO 214 HA 0.10 0.26 0.71 -0.51 4.44 5.01 2zr3A1 PRO 214 HB2 0.05 -0.03 -0.00 -0.04 2.28 2.25 2zr3A1 PRO 214 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 2zr3A1 PRO 214 HG2 0.06 -0.03 0.17 -0.04 2.03 2.19 2zr3A1 PRO 214 HG3 0.06 0.01 0.10 -0.04 2.03 2.15 2zr3A1 PRO 214 HD2 0.08 0.03 0.32 -0.04 3.68 4.08 2zr3A1 PRO 214 HD3 0.10 0.34 0.26 -0.04 3.65 4.31 2zr3A1 VAL 215 H 0.07 0.48 0.29 -0.55 8.24 8.53 2zr3A1 VAL 215 HA 0.02 0.16 0.94 -0.75 4.13 4.49 2zr3A1 VAL 215 HB -0.04 0.05 -0.09 -0.04 2.12 2.00 2zr3A1 VAL 215 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.83 2zr3A1 VAL 215 HG23 -0.10 -0.01 -0.38 -0.04 0.95 0.42 2zr3A1 ILE 216 H -0.01 0.24 0.14 -0.55 8.25 8.07 2zr3A1 ILE 216 HA 0.04 0.25 0.97 -0.75 4.18 4.68 2zr3A1 ILE 216 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 2zr3A1 ILE 216 HG12 0.04 0.06 0.03 -0.04 1.49 1.57 2zr3A1 ILE 216 HG13 0.02 -0.06 -0.20 -0.04 1.21 0.93 2zr3A1 ILE 216 HG23 0.03 0.03 -0.01 -0.04 0.93 0.94 2zr3A1 ILE 216 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2zr3A1 PRO 217 HA -0.07 0.18 0.78 -0.51 4.44 4.82 2zr3A1 PRO 217 HB2 -0.04 0.09 0.04 -0.04 2.28 2.32 2zr3A1 PRO 217 HB3 -0.08 -0.01 -0.11 -0.04 2.02 1.79 2zr3A1 PRO 217 HG2 0.11 0.08 -0.19 -0.04 2.03 1.99 2zr3A1 PRO 217 HG3 0.00 -0.03 -0.04 -0.04 2.03 1.91 2zr3A1 PRO 217 HD2 0.14 0.26 0.25 -0.04 3.68 4.30 2zr3A1 PRO 217 HD3 0.02 0.13 0.04 -0.04 3.65 3.80 2zr3A1 PRO 218 HA -0.23 0.03 0.61 -0.51 4.44 4.34 2zr3A1 PRO 218 HB2 -0.04 0.17 0.11 -0.04 2.28 2.48 2zr3A1 PRO 218 HB3 -0.08 0.01 0.15 -0.04 2.02 2.05 2zr3A1 PRO 218 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 2zr3A1 PRO 218 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 2zr3A1 PRO 218 HD2 -0.07 0.10 0.19 -0.04 3.68 3.86 2zr3A1 PRO 218 HD3 -0.08 0.15 0.12 -0.04 3.65 3.79 2zr3A1 TYR 219 H -0.18 0.11 0.21 -0.55 8.29 7.88 2zr3A1 TYR 219 HA 0.05 0.16 0.60 -0.75 4.56 4.62 2zr3A1 TYR 219 HB2 0.04 -0.04 0.09 -0.04 3.06 3.11 2zr3A1 TYR 219 HB3 0.20 0.00 0.12 -0.04 2.98 3.27 2zr3A1 TYR 219 HD2 0.05 0.00 -0.14 -0.04 7.15 7.02 2zr3A1 TYR 219 HE2 -0.01 0.04 0.08 -0.04 6.85 6.92 2zr3A1 MET 220 H 0.04 0.08 -0.12 -0.55 8.47 7.92 2zr3A1 MET 220 HA 0.06 0.33 0.88 -0.75 4.52 5.03 2zr3A1 MET 220 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.09 2zr3A1 MET 220 HB3 -0.00 -0.03 -0.12 -0.04 2.03 1.84 2zr3A1 MET 220 HG2 -0.04 0.08 -0.24 -0.04 2.63 2.39 2zr3A1 MET 220 HG3 0.01 -0.08 -0.23 -0.04 2.56 2.21 2zr3A1 MET 220 HE3 -0.03 -0.00 -0.06 -0.04 2.10 1.96 2zr3A1 VAL 221 H 0.10 0.63 0.29 -0.55 8.24 8.71 2zr3A1 VAL 221 HA 0.01 0.23 0.92 -0.75 4.13 4.54 2zr3A1 VAL 221 HB -0.10 -0.05 0.05 -0.04 2.12 1.98 2zr3A1 VAL 221 HG13 -0.01 0.01 -0.31 -0.04 0.97 0.62 2zr3A1 VAL 221 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 2zr3A1 ARG 222 H -0.05 0.17 0.15 -0.55 8.46 8.17 2zr3A1 ARG 222 HA 0.17 0.27 0.43 -0.75 4.34 4.46 2zr3A1 ARG 222 HB2 0.07 0.06 0.18 -0.04 1.90 2.17 2zr3A1 ARG 222 HB3 0.12 -0.11 0.03 -0.04 1.80 1.80 2zr3A1 ARG 222 HG2 0.27 -0.02 0.06 -0.04 1.67 1.94 2zr3A1 ARG 222 HG3 0.17 0.03 0.16 -0.04 1.67 1.98 2zr3A1 ARG 222 HD2 0.10 -0.01 0.07 -0.04 3.22 3.34 2zr3A1 ARG 222 HD3 0.09 0.04 0.06 -0.04 3.22 3.37 2zr3A1 ARG 223 H 0.31 0.17 0.08 -0.55 8.46 8.46 2zr3A1 ARG 223 HA -0.52 0.08 0.23 -0.75 4.34 3.37 2zr3A1 ARG 223 HB2 0.24 0.02 0.11 -0.04 1.90 2.24 2zr3A1 ARG 223 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 2zr3A1 ARG 223 HG2 -0.33 -0.04 -0.09 -0.04 1.67 1.17 2zr3A1 ARG 223 HG3 -0.76 0.03 0.00 -0.04 1.67 0.91 2zr3A1 ARG 223 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.09 2zr3A1 ARG 223 HD3 -0.17 0.01 -0.06 -0.04 3.22 2.96 2zr3A1 PHE 224 H 0.25 0.09 -0.29 -0.55 8.34 7.83 2zr3A1 PHE 224 HA -0.04 0.07 0.34 -0.75 4.62 4.24 2zr3A1 PHE 224 HB2 0.02 0.10 0.04 -0.04 3.15 3.27 2zr3A1 PHE 224 HB3 -0.01 -0.03 0.06 -0.04 3.06 3.04 2zr3A1 PHE 224 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.10 2zr3A1 PHE 224 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 2zr3A1 PHE 224 HZ 0.01 0.08 -0.01 -0.04 7.32 7.37 2zr3A1 VAL 225 H -0.78 0.38 -0.21 -0.55 8.24 7.09 2zr3A1 VAL 225 HA -0.25 0.15 0.43 -0.75 4.13 3.70 2zr3A1 VAL 225 HB -0.27 0.02 0.03 -0.04 2.12 1.86 2zr3A1 VAL 225 HG13 -1.02 0.03 0.03 -0.04 0.97 -0.03 2zr3A1 VAL 225 HG23 -0.17 0.01 -0.30 -0.04 0.95 0.44 2zr3A1 GLU 226 H -0.18 0.30 -0.31 -0.55 8.60 7.86 2zr3A1 GLU 226 HA -0.27 0.05 0.47 -0.75 4.29 3.78 2zr3A1 GLU 226 HB2 -0.12 0.12 0.05 -0.04 2.09 2.09 2zr3A1 GLU 226 HB3 -0.60 -0.04 -0.12 -0.04 1.99 1.19 2zr3A1 GLU 226 HG2 -0.11 0.01 -0.19 -0.04 2.34 2.01 2zr3A1 GLU 226 HG3 -0.22 0.01 -0.14 -0.04 2.34 1.95 2zr3A1 GLU 227 H -0.00 0.51 -0.06 -0.55 8.60 8.50 2zr3A1 GLU 227 HA -0.09 0.02 0.33 -0.75 4.29 3.80 2zr3A1 GLU 227 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2zr3A1 GLU 227 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.94 2zr3A1 GLU 227 HG2 -0.81 -0.03 -0.01 -0.04 2.34 1.45 2zr3A1 GLU 227 HG3 -0.22 -0.01 -0.05 -0.04 2.34 2.01 2zr3A1 GLY 228 H 0.03 0.22 -0.58 -0.55 8.43 7.55 2zr3A1 GLY 228 HA2 0.04 0.17 0.57 -0.51 4.01 4.28 2zr3A1 GLY 228 HA3 0.09 -0.00 0.22 -0.51 4.01 3.80 2zr3A1 SER 229 H -0.10 0.26 -0.44 -0.55 8.46 7.63 2zr3A1 SER 229 HA 0.04 0.16 0.94 -0.75 4.49 4.87 2zr3A1 SER 229 HB2 -0.81 0.00 0.06 -0.04 3.95 3.15 2zr3A1 SER 229 HB3 -0.43 -0.15 -0.01 -0.04 3.93 3.29 2zr3A1 THR 230 H -0.02 0.41 0.01 -0.55 8.28 8.13 2zr3A1 THR 230 HA 0.11 0.12 0.63 -0.75 4.39 4.50 2zr3A1 THR 230 HB -0.01 -0.27 0.20 -0.04 4.32 4.21 2zr3A1 THR 230 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 2zr3A1 SER 231 H 0.06 -0.01 0.15 -0.55 8.46 8.11 2zr3A1 SER 231 HA 0.54 0.39 0.65 -0.75 4.49 5.31 2zr3A1 SER 231 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 2zr3A1 SER 231 HB3 -0.00 0.09 0.07 -0.04 3.93 4.05 2zr3A1 PHE 232 H 0.75 0.31 0.17 -0.55 8.34 9.03 2zr3A1 PHE 232 HA 0.39 0.11 0.37 -0.75 4.62 4.74 2zr3A1 PHE 232 HB2 0.10 0.02 0.08 -0.04 3.15 3.31 2zr3A1 PHE 232 HB3 0.10 -0.01 0.09 -0.04 3.06 3.20 2zr3A1 PHE 232 HD2 0.10 -0.08 0.09 -0.04 7.28 7.35 2zr3A1 PHE 232 HE2 0.20 0.08 0.03 -0.04 7.38 7.65 2zr3A1 PHE 232 HZ -0.25 0.02 0.00 -0.04 7.32 7.05 2zr3A1 GLU 233 H 0.11 0.05 -0.51 -0.55 8.60 7.69 2zr3A1 GLU 233 HA 0.10 0.15 0.46 -0.75 4.29 4.25 2zr3A1 GLU 233 HB2 -0.08 -0.02 0.00 -0.04 2.09 1.95 2zr3A1 GLU 233 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 2zr3A1 GLU 233 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 2zr3A1 GLU 233 HG3 -0.03 -0.06 -0.00 -0.04 2.34 2.21 2zr3A1 ASP 234 H 0.01 0.46 -0.20 -0.55 8.40 8.13 2zr3A1 ASP 234 HA -0.04 -0.00 0.45 -0.75 4.63 4.29 2zr3A1 ASP 234 HB2 -0.14 0.28 0.09 -0.04 2.71 2.90 2zr3A1 ASP 234 HB3 -0.16 -0.01 -0.00 -0.04 2.70 2.49 2zr3A1 PHE 235 H 0.12 0.31 -0.48 -0.55 8.34 7.73 2zr3A1 PHE 235 HA 0.00 0.02 0.30 -0.75 4.62 4.19 2zr3A1 PHE 235 HB2 0.02 0.21 0.05 -0.04 3.15 3.39 2zr3A1 PHE 235 HB3 0.04 0.01 -0.02 -0.04 3.06 3.05 2zr3A1 PHE 235 HD2 -0.05 0.04 -0.01 -0.04 7.28 7.22 2zr3A1 PHE 235 HE2 -0.73 0.01 -0.15 -0.04 7.38 6.47 2zr3A1 PHE 235 HZ -0.44 0.02 -0.09 -0.04 7.32 6.76 2zr3A1 GLU 236 H 0.10 0.22 -0.45 -0.55 8.60 7.93 2zr3A1 GLU 236 HA 0.09 0.23 0.89 -0.75 4.29 4.74 2zr3A1 GLU 236 HB2 0.10 -0.02 -0.01 -0.04 2.09 2.12 2zr3A1 GLU 236 HB3 0.06 0.02 0.08 -0.04 1.99 2.11 2zr3A1 GLU 236 HG2 0.04 0.01 -0.09 -0.04 2.34 2.27 2zr3A1 GLU 236 HG3 0.06 0.00 0.02 -0.04 2.34 2.39 2zr3A1 ASP 237 H 0.02 0.26 0.09 -0.55 8.40 8.23 2zr3A1 ASP 237 HA -0.00 0.09 0.48 -0.75 4.63 4.44 2zr3A1 ASP 237 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.77 2zr3A1 ASP 237 HB3 -0.01 -0.08 -0.01 -0.04 2.70 2.56 2zr3A1 VAL 238 H -0.06 0.65 0.09 -0.55 8.24 8.37 2zr3A1 VAL 238 HA -0.11 0.04 1.19 -0.75 4.13 4.50 2zr3A1 VAL 238 HB -0.04 -0.05 0.03 -0.04 2.12 2.03 2zr3A1 VAL 238 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.85 2zr3A1 VAL 238 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 2zr3A1 ILE 239 H -0.11 0.32 0.10 -0.55 8.25 8.01 2zr3A1 ILE 239 HA -0.05 0.19 0.59 -0.75 4.18 4.16 2zr3A1 ILE 239 HB -0.13 -0.02 -0.00 -0.04 1.89 1.69 2zr3A1 ILE 239 HG12 -0.08 0.09 -0.06 -0.04 1.49 1.40 2zr3A1 ILE 239 HG13 -0.15 -0.12 -0.07 -0.04 1.21 0.82 2zr3A1 ILE 239 HG23 0.11 0.05 -0.21 -0.04 0.93 0.84 2zr3A1 ILE 239 HD13 -0.65 -0.03 -0.20 -0.04 0.88 -0.04 2zr3A1 TYR 240 H 0.13 0.25 0.19 -0.55 8.29 8.32 2zr3A1 TYR 240 HA 0.05 0.17 0.76 -0.75 4.56 4.79 2zr3A1 TYR 240 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 2zr3A1 TYR 240 HB3 -0.04 0.04 -0.07 -0.04 2.98 2.87 2zr3A1 TYR 240 HD2 0.04 -0.00 -0.06 -0.04 7.15 7.09 2zr3A1 TYR 240 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 2zr3A1 LYS 241 H 0.14 0.22 0.19 -0.55 8.42 8.42 2zr3A1 LYS 241 HA -0.18 0.17 1.05 -0.75 4.32 4.60 2zr3A1 LYS 241 HB2 0.10 -0.01 -0.02 -0.04 1.87 1.90 2zr3A1 LYS 241 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.78 2zr3A1 LYS 241 HG2 -0.28 0.24 -0.02 -0.04 1.46 1.36 2zr3A1 LYS 241 HG3 -1.09 0.03 0.11 -0.04 1.46 0.47 2zr3A1 LYS 241 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 2zr3A1 LYS 241 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2zr3A1 LYS 241 HE2 -0.24 0.09 0.12 -0.04 2.99 2.92 2zr3A1 LYS 241 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 2zr3A1 VAL 242 H -0.24 0.61 0.31 -0.55 8.24 8.38 2zr3A1 VAL 242 HA -0.09 0.10 0.73 -0.75 4.13 4.11 2zr3A1 VAL 242 HB -0.10 -0.01 0.05 -0.04 2.12 2.02 2zr3A1 VAL 242 HG13 -0.12 0.03 -0.13 -0.04 0.97 0.72 2zr3A1 VAL 242 HG23 -0.11 0.06 -0.14 -0.04 0.95 0.72 2zr3A1 GLU 243 H -0.07 0.10 0.14 -0.55 8.60 8.23 2zr3A1 GLU 243 HA -0.05 0.05 0.41 -0.75 4.29 3.95 2zr3A1 GLU 243 HB2 -0.04 -0.00 0.10 -0.04 2.09 2.10 2zr3A1 GLU 243 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.95 2zr3A1 GLU 243 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 2zr3A1 GLU 243 HG3 -0.04 0.01 0.10 -0.04 2.34 2.38 2zr3A1 ASP 244 H -0.04 0.11 0.17 -0.55 8.40 8.09 2zr3A1 ASP 244 HA -0.03 -0.00 0.34 -0.75 4.63 4.18 2zr3A1 ASP 244 HB2 -0.03 0.13 -0.14 -0.04 2.71 2.63 2zr3A1 ASP 244 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 2zr3A1 GLU 245 H -0.08 0.35 -0.30 -0.55 8.60 8.03 2zr3A1 GLU 245 HA -0.03 0.15 0.78 -0.75 4.29 4.43 2zr3A1 GLU 245 HB2 -0.09 -0.02 -0.14 -0.04 2.09 1.79 2zr3A1 GLU 245 HB3 -0.04 -0.05 -0.10 -0.04 1.99 1.76 2zr3A1 GLU 245 HG2 -0.05 0.14 -0.62 -0.04 2.34 1.77 2zr3A1 GLU 245 HG3 -0.06 -0.05 -0.16 -0.04 2.34 2.03 2zr3A1 ASP 246 H -0.00 0.21 0.01 -0.55 8.40 8.07 2zr3A1 ASP 246 HA 0.04 0.13 0.69 -0.75 4.63 4.73 2zr3A1 ASP 246 HB2 0.06 0.05 0.12 -0.04 2.71 2.89 2zr3A1 ASP 246 HB3 0.07 0.03 0.24 -0.04 2.70 3.00 2zr3A1 LEU 247 H -0.28 0.62 -0.33 -0.55 8.37 7.83 2zr3A1 LEU 247 HA 0.06 0.23 0.52 -0.75 4.35 4.40 2zr3A1 LEU 247 HB2 -0.10 -0.02 -0.11 -0.04 1.64 1.37 2zr3A1 LEU 247 HB3 -0.05 -0.00 -0.17 -0.04 1.64 1.37 2zr3A1 LEU 247 HG -0.02 -0.05 -0.51 -0.04 1.64 1.02 2zr3A1 LEU 247 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.73 2zr3A1 LEU 247 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 2zr3A1 TYR 248 H 0.22 0.61 0.27 -0.55 8.29 8.84 2zr3A1 TYR 248 HA 0.05 0.23 1.10 -0.75 4.56 5.18 2zr3A1 TYR 248 HB2 0.05 -0.04 -0.04 -0.04 3.06 2.98 2zr3A1 TYR 248 HB3 0.06 0.10 -0.08 -0.04 2.98 3.02 2zr3A1 TYR 248 HD2 0.13 0.18 -0.20 -0.04 7.15 7.22 2zr3A1 TYR 248 HE2 0.12 -0.09 -0.03 -0.04 6.85 6.80 2zr3A1 LEU 249 H 0.09 0.55 0.24 -0.55 8.37 8.69 2zr3A1 LEU 249 HA 0.00 0.14 0.67 -0.75 4.35 4.40 2zr3A1 LEU 249 HB2 0.09 -0.06 0.19 -0.04 1.64 1.82 2zr3A1 LEU 249 HB3 -0.22 0.07 0.01 -0.04 1.64 1.46 2zr3A1 LEU 249 HG -0.16 -0.05 -0.07 -0.04 1.64 1.33 2zr3A1 LEU 249 HD13 -0.46 -0.01 -0.06 -0.04 0.93 0.36 2zr3A1 LEU 249 HD23 -0.55 -0.00 -0.07 -0.04 0.89 0.22 2zr3A1 ILE 250 H 0.14 0.65 0.35 -0.55 8.25 8.84 2zr3A1 ILE 250 HA 0.07 0.02 0.32 -0.75 4.18 3.84 2zr3A1 ILE 250 HB -0.02 -0.02 0.03 -0.04 1.89 1.84 2zr3A1 ILE 250 HG12 0.19 0.19 0.23 -0.04 1.49 2.06 2zr3A1 ILE 250 HG13 0.08 -0.06 0.03 -0.04 1.21 1.22 2zr3A1 ILE 250 HG23 0.08 0.03 -0.13 -0.04 0.93 0.87 2zr3A1 ILE 250 HD13 0.04 0.01 -0.19 -0.04 0.88 0.71 2zr3A1 PRO 251 HA -0.06 0.18 0.78 -0.51 4.44 4.84 2zr3A1 PRO 251 HB2 -0.06 -0.08 0.06 -0.04 2.28 2.15 2zr3A1 PRO 251 HB3 -0.02 0.19 0.11 -0.04 2.02 2.26 2zr3A1 PRO 251 HG2 -0.46 -0.04 -0.05 -0.04 2.03 1.43 2zr3A1 PRO 251 HG3 -0.01 -0.03 -0.01 -0.04 2.03 1.95 2zr3A1 PRO 251 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 2zr3A1 PRO 251 HD3 0.03 0.26 0.15 -0.04 3.65 4.04 2zr3A1 THR 252 H -0.21 0.26 -0.15 -0.55 8.28 7.63 2zr3A1 THR 252 HA -0.15 0.12 0.39 -0.75 4.39 3.99 2zr3A1 THR 252 HB -0.12 0.24 -0.04 -0.04 4.32 4.36 2zr3A1 THR 252 HG23 -0.60 -0.05 -0.22 -0.04 1.22 0.30 2zr3A1 ALA 253 H -0.07 0.22 -0.01 -0.55 8.40 8.00 2zr3A1 ALA 253 HA -0.03 0.17 0.31 -0.75 4.34 4.03 2zr3A1 ALA 253 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.29 2zr3A1 GLU 254 H -0.03 -0.03 -0.57 -0.55 8.60 7.42 2zr3A1 GLU 254 HA 0.17 0.08 0.20 -0.75 4.29 3.99 2zr3A1 GLU 254 HB2 0.09 -0.02 -0.03 -0.04 2.09 2.08 2zr3A1 GLU 254 HB3 0.03 -0.05 -0.05 -0.04 1.99 1.88 2zr3A1 GLU 254 HG2 0.36 0.05 -0.34 -0.04 2.34 2.37 2zr3A1 GLU 254 HG3 0.30 -0.00 -0.08 -0.04 2.34 2.51 2zr3A1 HIS 255 H -0.03 0.15 -0.24 -0.55 8.41 7.74 2zr3A1 HIS 255 HA -0.03 0.05 0.27 -0.75 4.63 4.17 2zr3A1 HIS 255 HB2 -0.04 0.10 0.05 -0.04 3.26 3.33 2zr3A1 HIS 255 HB3 -0.07 0.02 -0.14 -0.04 3.20 2.98 2zr3A1 HIS 255 HD2 0.03 -0.09 -0.14 -0.04 6.97 6.72 2zr3A1 HIS 255 HE1 -0.09 -0.02 -0.08 -0.04 7.75 7.51 2zr3A1 PRO 256 HA -0.08 -0.00 0.38 -0.51 4.44 4.23 2zr3A1 PRO 256 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.15 2zr3A1 PRO 256 HB3 -0.02 0.04 0.02 -0.04 2.02 2.01 2zr3A1 PRO 256 HG2 -0.05 0.17 0.02 -0.04 2.03 2.13 2zr3A1 PRO 256 HG3 0.01 0.11 -0.02 -0.04 2.03 2.09 2zr3A1 PRO 256 HD2 -0.01 0.07 -0.23 -0.04 3.68 3.47 2zr3A1 PRO 256 HD3 0.03 0.06 0.03 -0.04 3.65 3.73 2zr3A1 LEU 257 H -0.16 0.51 -0.42 -0.55 8.37 7.76 2zr3A1 LEU 257 HA -0.33 0.00 0.34 -0.75 4.35 3.61 2zr3A1 LEU 257 HB2 -0.23 0.33 0.10 -0.04 1.64 1.80 2zr3A1 LEU 257 HB3 -0.90 -0.05 -0.10 -0.04 1.64 0.55 2zr3A1 LEU 257 HG -0.15 -0.04 -0.09 -0.04 1.64 1.33 2zr3A1 LEU 257 HD13 -0.21 -0.00 -0.10 -0.04 0.93 0.57 2zr3A1 LEU 257 HD23 0.04 -0.02 -0.23 -0.04 0.89 0.63 2zr3A1 ALA 258 H -0.34 0.46 -0.21 -0.55 8.40 7.76 2zr3A1 ALA 258 HA -0.45 0.03 0.48 -0.75 4.34 3.64 2zr3A1 ALA 258 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 2zr3A1 GLY 259 H -0.09 0.60 0.03 -0.55 8.43 8.42 2zr3A1 GLY 259 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 2zr3A1 GLY 259 HA3 -0.08 -0.05 0.29 -0.51 4.01 3.65 2zr3A1 MET 260 H -0.11 0.20 -1.11 -0.55 8.47 6.90 2zr3A1 MET 260 HA -0.16 -0.00 0.37 -0.75 4.52 3.97 2zr3A1 MET 260 HB2 -0.27 0.05 0.07 -0.04 2.15 1.96 2zr3A1 MET 260 HB3 -0.23 0.20 0.03 -0.04 2.03 1.99 2zr3A1 MET 260 HG2 -0.99 -0.03 -0.25 -0.04 2.63 1.32 2zr3A1 MET 260 HG3 -0.37 -0.05 0.03 -0.04 2.56 2.12 2zr3A1 MET 260 HE3 -0.27 -0.01 -0.05 -0.04 2.10 1.73 2zr3A1 HIS 261 H 0.12 0.35 -0.30 -0.55 8.41 8.03 2zr3A1 HIS 261 HA 0.02 0.21 0.80 -0.75 4.63 4.90 2zr3A1 HIS 261 HB2 -0.07 0.01 0.02 -0.04 3.26 3.19 2zr3A1 HIS 261 HB3 -0.06 -0.08 0.09 -0.04 3.20 3.10 2zr3A1 HIS 261 HD2 -0.37 0.04 -0.09 -0.04 6.97 6.50 2zr3A1 HIS 261 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.62 2zr3A1 ALA 262 H 0.11 0.36 -0.40 -0.55 8.40 7.93 2zr3A1 ALA 262 HA 0.18 0.08 0.41 -0.75 4.34 4.25 2zr3A1 ALA 262 HB3 0.26 -0.02 0.08 -0.04 1.41 1.68 2zr3A1 ASN 263 H 0.13 0.58 0.26 -0.55 8.53 8.96 2zr3A1 ASN 263 HA 0.09 0.11 0.47 -0.75 4.76 4.67 2zr3A1 ASN 263 HB2 0.04 0.18 0.01 -0.04 2.88 3.06 2zr3A1 ASN 263 HB3 0.03 -0.10 0.25 -0.04 2.79 2.93 2zr3A1 ASN 263 HD21 -0.12 -0.06 -0.07 -0.04 7.03 6.74 2zr3A1 ASN 263 HD22 -0.04 0.03 -0.16 -0.04 7.74 7.52 2zr3A1 GLU 264 H 0.11 0.26 0.00 -0.55 8.60 8.43 2zr3A1 GLU 264 HA 0.06 0.20 0.99 -0.75 4.29 4.78 2zr3A1 GLU 264 HB2 0.10 0.07 -0.05 -0.04 2.09 2.16 2zr3A1 GLU 264 HB3 0.06 -0.16 0.01 -0.04 1.99 1.85 2zr3A1 GLU 264 HG2 0.08 0.00 -0.14 -0.04 2.34 2.24 2zr3A1 GLU 264 HG3 0.11 0.18 -0.52 -0.04 2.34 2.07 2zr3A1 ILE 265 H 0.03 0.20 0.03 -0.55 8.25 7.97 2zr3A1 ILE 265 HA 0.06 0.25 0.66 -0.75 4.18 4.39 2zr3A1 ILE 265 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 2zr3A1 ILE 265 HG12 0.01 0.01 -0.15 -0.04 1.49 1.32 2zr3A1 ILE 265 HG13 0.02 0.00 -0.57 -0.04 1.21 0.63 2zr3A1 ILE 265 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.63 2zr3A1 ILE 265 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2zr3A1 LEU 266 H 0.07 0.66 0.27 -0.55 8.37 8.83 2zr3A1 LEU 266 HA -0.03 0.09 0.52 -0.75 4.35 4.18 2zr3A1 LEU 266 HB2 0.07 -0.03 -0.00 -0.04 1.64 1.64 2zr3A1 LEU 266 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.47 2zr3A1 LEU 266 HG -0.10 0.10 -0.04 -0.04 1.64 1.56 2zr3A1 LEU 266 HD13 -0.31 -0.00 -0.10 -0.04 0.93 0.47 2zr3A1 LEU 266 HD23 -0.39 0.01 -0.06 -0.04 0.89 0.41 2zr3A1 ASP 267 H -0.01 0.18 0.16 -0.55 8.40 8.19 2zr3A1 ASP 267 HA 0.03 0.22 0.76 -0.75 4.63 4.89 2zr3A1 ASP 267 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 2zr3A1 ASP 267 HB3 -0.00 -0.03 0.26 -0.04 2.70 2.89 2zr3A1 GLY 268 H 0.10 0.69 0.23 -0.55 8.43 8.90 2zr3A1 GLY 268 HA2 0.24 -0.02 0.20 -0.51 4.01 3.93 2zr3A1 GLY 268 HA3 0.19 0.03 0.24 -0.51 4.01 3.96 2zr3A1 LYS 269 H 0.03 0.01 -0.53 -0.55 8.42 7.38 2zr3A1 LYS 269 HA 0.03 0.14 0.54 -0.75 4.32 4.28 2zr3A1 LYS 269 HB2 0.02 -0.07 0.08 -0.04 1.87 1.85 2zr3A1 LYS 269 HB3 0.01 0.04 -0.05 -0.04 1.79 1.75 2zr3A1 LYS 269 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 2zr3A1 LYS 269 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2zr3A1 LYS 269 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 2zr3A1 LYS 269 HD3 0.01 0.06 0.10 -0.04 1.68 1.81 2zr3A1 LYS 269 HE2 0.03 0.11 0.20 -0.04 2.99 3.29 2zr3A1 LYS 269 HE3 0.03 -0.09 0.04 -0.04 2.99 2.93 2zr3A1 ASP 270 H -0.00 0.45 0.02 -0.55 8.40 8.33 2zr3A1 ASP 270 HA -0.03 0.10 0.52 -0.75 4.63 4.47 2zr3A1 ASP 270 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.66 2zr3A1 ASP 270 HB3 -0.07 0.01 0.02 -0.04 2.70 2.62 2zr3A1 LEU 271 H -0.02 0.03 -0.36 -0.55 8.37 7.47 2zr3A1 LEU 271 HA -0.10 -0.09 0.21 -0.75 4.35 3.62 2zr3A1 LEU 271 HB2 -0.02 0.12 0.03 -0.04 1.64 1.73 2zr3A1 LEU 271 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.41 2zr3A1 LEU 271 HG -0.15 0.02 -0.18 -0.04 1.64 1.29 2zr3A1 LEU 271 HD13 -0.12 0.01 -0.21 -0.04 0.93 0.57 2zr3A1 LEU 271 HD23 -0.38 -0.04 -0.20 -0.04 0.89 0.23 2zr3A1 PRO 272 HA -0.13 0.00 0.50 -0.51 4.44 4.31 2zr3A1 PRO 272 HB2 -0.54 0.08 -0.01 -0.04 2.28 1.78 2zr3A1 PRO 272 HB3 -0.12 -0.16 0.15 -0.04 2.02 1.85 2zr3A1 PRO 272 HG2 -0.03 0.09 0.07 -0.04 2.03 2.12 2zr3A1 PRO 272 HG3 0.53 -0.03 0.06 -0.04 2.03 2.55 2zr3A1 PRO 272 HD2 0.09 0.16 0.41 -0.04 3.68 4.30 2zr3A1 PRO 272 HD3 0.17 -0.04 0.13 -0.04 3.65 3.87 2zr3A1 LEU 273 H -0.15 0.38 0.33 -0.55 8.37 8.38 2zr3A1 LEU 273 HA -0.29 0.22 0.82 -0.75 4.35 4.35 2zr3A1 LEU 273 HB2 0.05 -0.12 0.19 -0.04 1.64 1.72 2zr3A1 LEU 273 HB3 -0.38 0.05 0.03 -0.04 1.64 1.29 2zr3A1 LEU 273 HG -0.19 -0.09 -0.11 -0.04 1.64 1.21 2zr3A1 LEU 273 HD13 -0.59 -0.01 -0.05 -0.04 0.93 0.24 2zr3A1 LEU 273 HD23 -0.19 0.06 -0.14 -0.04 0.89 0.58 2zr3A1 LEU 274 H -0.46 0.23 0.17 -0.55 8.37 7.76 2zr3A1 LEU 274 HA -0.38 0.23 1.24 -0.75 4.35 4.68 2zr3A1 LEU 274 HB2 -0.72 0.16 0.29 -0.04 1.64 1.34 2zr3A1 LEU 274 HB3 -2.01 -0.01 -0.01 -0.04 1.64 -0.43 2zr3A1 LEU 274 HG -0.52 0.07 -0.20 -0.04 1.64 0.95 2zr3A1 LEU 274 HD13 -0.75 0.04 -0.05 -0.04 0.93 0.12 2zr3A1 LEU 274 HD23 -1.02 0.02 -0.27 -0.04 0.89 -0.42 2zr3A1 TYR 275 H 0.21 0.63 0.32 -0.55 8.29 8.90 2zr3A1 TYR 275 HA 0.17 0.29 1.10 -0.75 4.56 5.37 2zr3A1 TYR 275 HB2 0.22 -0.04 0.09 -0.04 3.06 3.29 2zr3A1 TYR 275 HB3 0.12 0.00 -0.02 -0.04 2.98 3.04 2zr3A1 TYR 275 HD2 0.25 0.09 -0.07 -0.04 7.15 7.37 2zr3A1 TYR 275 HE2 0.20 -0.01 -0.08 -0.04 6.85 6.93 2zr3A1 VAL 276 H 0.28 0.53 0.06 -0.55 8.24 8.56 2zr3A1 VAL 276 HA 0.10 0.36 0.97 -0.75 4.13 4.80 2zr3A1 VAL 276 HB -0.04 0.00 -0.18 -0.04 2.12 1.87 2zr3A1 VAL 276 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 2zr3A1 VAL 276 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.64 2zr3A1 GLY 277 H 0.07 0.47 0.21 -0.55 8.43 8.63 2zr3A1 GLY 277 HA2 0.03 0.36 1.00 -0.51 4.01 4.90 2zr3A1 GLY 277 HA3 0.02 -0.03 0.35 -0.51 4.01 3.84 2zr3A1 VAL 278 H 0.02 0.54 0.42 -0.55 8.24 8.67 2zr3A1 VAL 278 HA -0.02 0.22 1.08 -0.75 4.13 4.65 2zr3A1 VAL 278 HB 0.00 -0.01 -0.00 -0.04 2.12 2.07 2zr3A1 VAL 278 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.83 2zr3A1 VAL 278 HG23 0.01 0.05 -0.13 -0.04 0.95 0.83 2zr3A1 SER 279 H -0.09 0.31 0.28 -0.55 8.46 8.41 2zr3A1 SER 279 HA -0.20 0.09 0.49 -0.75 4.49 4.12 2zr3A1 SER 279 HB2 -0.19 0.08 0.12 -0.04 3.95 3.92 2zr3A1 SER 279 HB3 0.05 0.11 -0.27 -0.04 3.93 3.78 2zr3A1 PRO 280 HA -0.21 0.08 0.64 -0.51 4.44 4.44 2zr3A1 PRO 280 HB2 -0.69 0.06 0.01 -0.04 2.28 1.61 2zr3A1 PRO 280 HB3 -0.25 -0.03 0.07 -0.04 2.02 1.77 2zr3A1 PRO 280 HG2 -0.66 0.06 0.06 -0.04 2.03 1.45 2zr3A1 PRO 280 HG3 -0.56 0.02 0.06 -0.04 2.03 1.52 2zr3A1 PRO 280 HD2 -2.04 0.15 0.25 -0.04 3.68 2.00 2zr3A1 PRO 280 HD3 -0.68 0.09 0.10 -0.04 3.65 3.13 2zr3A1 CYS 281 H -0.77 0.48 0.41 -0.55 8.50 8.08 2zr3A1 CYS 281 HA -0.47 0.24 0.79 -0.75 4.58 4.39 2zr3A1 CYS 281 HB2 -2.23 -0.10 -0.01 -0.04 2.97 0.59 2zr3A1 CYS 281 HB3 -0.77 0.19 -0.18 -0.04 2.97 2.17 2zr3A1 PHE 282 H -0.01 0.62 0.29 -0.55 8.34 8.68 2zr3A1 PHE 282 HA 0.02 0.41 1.15 -0.75 4.62 5.45 2zr3A1 PHE 282 HB2 0.12 0.02 -0.00 -0.04 3.15 3.25 2zr3A1 PHE 282 HB3 0.25 0.00 0.02 -0.04 3.06 3.29 2zr3A1 PHE 282 HD2 0.00 0.16 -0.05 -0.04 7.28 7.35 2zr3A1 PHE 282 HE2 -0.07 -0.00 -0.07 -0.04 7.38 7.20 2zr3A1 PHE 282 HZ -0.06 -0.04 -0.06 -0.04 7.32 7.11 2zr3A1 ARG 283 H 0.25 0.69 0.33 -0.55 8.46 9.18 2zr3A1 ARG 283 HA -0.00 0.26 0.89 -0.75 4.34 4.73 2zr3A1 ARG 283 HB2 0.14 0.10 0.05 -0.04 1.90 2.14 2zr3A1 ARG 283 HB3 0.04 -0.17 0.07 -0.04 1.80 1.71 2zr3A1 ARG 283 HG2 0.05 0.08 -0.12 -0.04 1.67 1.63 2zr3A1 ARG 283 HG3 0.14 -0.02 -0.44 -0.04 1.67 1.32 2zr3A1 ARG 283 HD2 0.16 0.03 -0.06 -0.04 3.22 3.31 2zr3A1 ARG 283 HD3 0.23 0.00 -0.09 -0.04 3.22 3.33 2zr3A1 LYS 284 H -0.22 0.48 0.32 -0.55 8.42 8.45 2zr3A1 LYS 284 HA -0.23 0.10 0.43 -0.75 4.32 3.86 2zr3A1 LYS 284 HB2 -0.18 0.03 -0.04 -0.04 1.87 1.63 2zr3A1 LYS 284 HB3 -0.12 -0.03 -0.08 -0.04 1.79 1.52 2zr3A1 LYS 284 HG2 -0.78 -0.05 -0.11 -0.04 1.46 0.48 2zr3A1 LYS 284 HG3 -1.05 0.07 -0.37 -0.04 1.46 0.07 2zr3A1 LYS 284 HD2 -0.16 -0.07 -0.56 -0.04 1.69 0.86 2zr3A1 LYS 284 HD3 -0.10 0.02 -0.16 -0.04 1.68 1.40 2zr3A1 LYS 284 HE2 0.02 -0.11 -0.04 -0.04 2.99 2.82 2zr3A1 LYS 284 HE3 -0.18 -0.08 -0.22 -0.04 2.99 2.48 2zr3A1 GLU 285 H 0.00 0.03 -0.09 -0.55 8.60 8.00 2zr3A1 GLU 285 HA -0.01 -0.10 0.28 -0.75 4.29 3.70 2zr3A1 GLU 285 HB2 -0.06 0.20 -0.34 -0.04 2.09 1.85 2zr3A1 GLU 285 HB3 -0.07 -0.05 0.14 -0.04 1.99 1.98 2zr3A1 GLU 285 HG2 -0.03 0.11 -0.24 -0.04 2.34 2.15 2zr3A1 GLU 285 HG3 -0.15 0.00 -0.31 -0.04 2.34 1.85 2zr3A1 ALA 286 H 0.00 0.25 -0.12 -0.55 8.40 7.98 2zr3A1 ALA 286 HA 0.05 0.21 0.47 -0.75 4.34 4.31 2zr3A1 ALA 286 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2zr3A1 GLY 287 H 0.00 0.04 -0.05 -0.55 8.43 7.88 2zr3A1 GLY 287 HA2 0.01 0.10 0.37 -0.51 4.01 3.99 2zr3A1 GLY 287 HA3 0.01 -0.03 0.25 -0.51 4.01 3.72 2zr3A1 THR 288 H 0.00 0.13 -0.52 -0.55 8.28 7.34 2zr3A1 THR 288 HA 0.00 -0.01 0.56 -0.75 4.39 4.19 2zr3A1 THR 288 HB -0.01 -0.04 -0.03 -0.04 4.32 4.20 2zr3A1 THR 288 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 2zr3A1 ALA 289 H 0.01 0.09 0.15 -0.55 8.40 8.10 2zr3A1 ALA 289 HA 0.02 0.22 0.56 -0.75 4.34 4.38 2zr3A1 ALA 289 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 2zr3A1 GLY 290 H 0.00 0.06 -0.05 -0.55 8.43 7.90 2zr3A1 GLY 290 HA2 -0.00 0.11 0.45 -0.51 4.01 4.06 2zr3A1 GLY 290 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2zr3A1 LYS 291 H -0.00 0.12 -0.03 -0.55 8.42 7.96 2zr3A1 LYS 291 HA -0.00 0.25 0.86 -0.75 4.32 4.67 2zr3A1 LYS 291 HB2 0.01 -0.09 0.05 -0.04 1.87 1.80 2zr3A1 LYS 291 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 2zr3A1 LYS 291 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2zr3A1 LYS 291 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 2zr3A1 LYS 291 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2zr3A1 LYS 291 HD3 -0.00 0.04 0.22 -0.04 1.68 1.89 2zr3A1 LYS 291 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2zr3A1 LYS 291 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2zr3A1 ASP 292 H -0.00 0.04 -0.13 -0.55 8.40 7.76 2zr3A1 ASP 292 HA -0.00 0.21 0.59 -0.75 4.63 4.67 2zr3A1 ASP 292 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 2zr3A1 ASP 292 HB3 0.10 -0.09 0.07 -0.04 2.70 2.73 2zr3A1 THR 293 H -0.02 0.16 -0.10 -0.55 8.28 7.77 2zr3A1 THR 293 HA -0.04 0.12 0.60 -0.75 4.39 4.32 2zr3A1 THR 293 HB -0.02 0.02 0.05 -0.04 4.32 4.33 2zr3A1 THR 293 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 2zr3A1 LYS 294 H -0.08 0.07 0.14 -0.55 8.42 8.00 2zr3A1 LYS 294 HA -0.30 -0.04 0.44 -0.75 4.32 3.67 2zr3A1 LYS 294 HB2 -0.15 -0.02 0.01 -0.04 1.87 1.68 2zr3A1 LYS 294 HB3 -0.18 0.15 -0.00 -0.04 1.79 1.72 2zr3A1 LYS 294 HG2 -0.32 -0.00 -0.08 -0.04 1.46 1.02 2zr3A1 LYS 294 HG3 -0.93 -0.02 -0.11 -0.04 1.46 0.36 2zr3A1 LYS 294 HD2 -0.08 -0.06 -0.02 -0.04 1.69 1.49 2zr3A1 LYS 294 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.54 2zr3A1 LYS 294 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.90 2zr3A1 LYS 294 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 2zr3A1 GLY 295 H -0.68 0.27 0.16 -0.55 8.43 7.64 2zr3A1 GLY 295 HA2 -0.45 0.00 0.22 -0.51 4.01 3.28 2zr3A1 GLY 295 HA3 -0.09 0.16 0.62 -0.51 4.01 4.18 2zr3A1 ILE 296 H 0.72 0.14 -0.03 -0.55 8.25 8.52 2zr3A1 ILE 296 HA 0.11 0.28 0.75 -0.75 4.18 4.57 2zr3A1 ILE 296 HB -0.37 0.04 0.09 -0.04 1.89 1.61 2zr3A1 ILE 296 HG12 0.29 -0.09 -0.10 -0.04 1.49 1.55 2zr3A1 ILE 296 HG13 -0.03 0.06 -0.21 -0.04 1.21 0.99 2zr3A1 ILE 296 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 2zr3A1 ILE 296 HD13 -0.06 0.00 -0.04 -0.04 0.88 0.73 2zr3A1 PHE 297 H 0.19 0.08 -0.24 -0.55 8.34 7.81 2zr3A1 PHE 297 HA -0.18 0.18 0.70 -0.75 4.62 4.57 2zr3A1 PHE 297 HB2 -0.22 -0.08 -0.00 -0.04 3.15 2.81 2zr3A1 PHE 297 HB3 -0.08 0.00 0.04 -0.04 3.06 2.98 2zr3A1 PHE 297 HD2 -0.15 -0.03 -0.07 -0.04 7.28 6.99 2zr3A1 PHE 297 HE2 -0.10 0.05 -0.01 -0.04 7.38 7.28 2zr3A1 PHE 297 HZ -0.09 0.06 -0.03 -0.04 7.32 7.22 2zr3A1 ARG 298 H 0.07 0.13 -0.11 -0.55 8.46 8.00 2zr3A1 ARG 298 HA -0.26 0.19 0.78 -0.75 4.34 4.29 2zr3A1 ARG 298 HB2 0.04 -0.04 -0.04 -0.04 1.90 1.81 2zr3A1 ARG 298 HB3 -0.01 0.06 0.17 -0.04 1.80 1.98 2zr3A1 ARG 298 HG2 -0.08 0.05 -0.07 -0.04 1.67 1.53 2zr3A1 ARG 298 HG3 -0.12 0.07 -0.04 -0.04 1.67 1.54 2zr3A1 ARG 298 HD2 0.00 -0.11 -0.07 -0.04 3.22 3.00 2zr3A1 ARG 298 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.06 2zr3A1 VAL 299 H -0.16 0.23 -0.17 -0.55 8.24 7.58 2zr3A1 VAL 299 HA -0.18 0.25 0.96 -0.75 4.13 4.40 2zr3A1 VAL 299 HB 0.13 0.04 0.13 -0.04 2.12 2.38 2zr3A1 VAL 299 HG13 0.15 -0.07 -0.42 -0.04 0.97 0.59 2zr3A1 VAL 299 HG23 0.17 0.01 -0.22 -0.04 0.95 0.87 2zr3A1 HIS 300 H -0.34 0.57 0.31 -0.55 8.41 8.41 2zr3A1 HIS 300 HA -0.02 0.27 0.68 -0.75 4.63 4.81 2zr3A1 HIS 300 HB2 -1.25 -0.04 0.11 -0.04 3.26 2.04 2zr3A1 HIS 300 HB3 -0.14 -0.06 0.09 -0.04 3.20 3.05 2zr3A1 HIS 300 HD2 -0.69 0.04 -0.09 -0.04 6.97 6.19 2zr3A1 HIS 300 HE1 0.02 0.31 0.01 -0.04 7.75 8.05 2zr3A1 GLN 301 H 0.01 0.10 0.04 -0.55 8.47 8.08 2zr3A1 GLN 301 HA -0.18 0.58 1.02 -0.75 4.36 5.03 2zr3A1 GLN 301 HB2 -0.25 0.04 0.11 -0.04 2.15 2.00 2zr3A1 GLN 301 HB3 0.17 -0.02 -0.10 -0.04 2.02 2.03 2zr3A1 GLN 301 HG2 -0.22 -0.08 0.02 -0.04 2.40 2.08 2zr3A1 GLN 301 HG3 -0.12 -0.03 -0.34 -0.04 2.39 1.86 2zr3A1 GLN 301 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.87 2zr3A1 GLN 301 HE22 -0.10 -0.05 -0.06 -0.04 7.69 7.44 2zr3A1 PHE 302 H -0.53 0.47 0.38 -0.55 8.34 8.11 2zr3A1 PHE 302 HA -0.11 0.05 0.48 -0.75 4.62 4.29 2zr3A1 PHE 302 HB2 -0.06 -0.20 0.16 -0.04 3.15 3.00 2zr3A1 PHE 302 HB3 -0.02 0.19 -0.02 -0.04 3.06 3.17 2zr3A1 PHE 302 HD2 -0.07 0.01 -0.50 -0.04 7.28 6.68 2zr3A1 PHE 302 HE2 -0.08 0.01 -0.18 -0.04 7.38 7.09 2zr3A1 PHE 302 HZ -0.09 0.05 -0.10 -0.04 7.32 7.14 2zr3A1 HIS 303 H 0.12 0.06 0.23 -0.55 8.41 8.28 2zr3A1 HIS 303 HA -0.15 0.33 0.97 -0.75 4.63 5.02 2zr3A1 HIS 303 HB2 0.04 -0.10 0.13 -0.04 3.26 3.30 2zr3A1 HIS 303 HB3 -0.02 0.08 0.02 -0.04 3.20 3.24 2zr3A1 HIS 303 HD2 -0.19 0.06 -0.34 -0.04 6.97 6.45 2zr3A1 HIS 303 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 2zr3A1 LYS 304 H -0.01 0.51 0.31 -0.55 8.42 8.67 2zr3A1 LYS 304 HA 0.10 0.15 1.00 -0.75 4.32 4.81 2zr3A1 LYS 304 HB2 0.27 0.01 -0.15 -0.04 1.87 1.96 2zr3A1 LYS 304 HB3 0.03 0.01 -0.01 -0.04 1.79 1.79 2zr3A1 LYS 304 HG2 0.04 0.12 -0.42 -0.04 1.46 1.17 2zr3A1 LYS 304 HG3 0.09 -0.07 -0.08 -0.04 1.46 1.36 2zr3A1 LYS 304 HD2 0.04 -0.08 -0.10 -0.04 1.69 1.51 2zr3A1 LYS 304 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.53 2zr3A1 LYS 304 HE2 0.09 -0.02 -0.02 -0.04 2.99 2.99 2zr3A1 LYS 304 HE3 0.38 0.04 -0.06 -0.04 2.99 3.30 2zr3A1 VAL 305 H 0.02 0.58 0.36 -0.55 8.24 8.64 2zr3A1 VAL 305 HA -0.01 0.41 1.01 -0.75 4.13 4.79 2zr3A1 VAL 305 HB -0.04 -0.17 0.26 -0.04 2.12 2.12 2zr3A1 VAL 305 HG13 -0.06 0.03 -0.25 -0.04 0.97 0.65 2zr3A1 VAL 305 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 2zr3A1 GLU 306 H 0.01 0.67 0.29 -0.55 8.60 9.01 2zr3A1 GLU 306 HA 0.00 0.17 1.14 -0.75 4.29 4.86 2zr3A1 GLU 306 HB2 0.02 -0.08 -0.24 -0.04 2.09 1.75 2zr3A1 GLU 306 HB3 0.04 -0.05 -0.09 -0.04 1.99 1.86 2zr3A1 GLU 306 HG2 0.11 -0.03 -0.22 -0.04 2.34 2.15 2zr3A1 GLU 306 HG3 0.06 0.22 -0.02 -0.04 2.34 2.55 2zr3A1 GLN 307 H 0.01 0.79 0.29 -0.55 8.47 9.02 2zr3A1 GLN 307 HA 0.03 0.29 0.90 -0.75 4.36 4.83 2zr3A1 GLN 307 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 2zr3A1 GLN 307 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.94 2zr3A1 GLN 307 HG2 -0.40 0.03 -0.08 -0.04 2.40 1.90 2zr3A1 GLN 307 HG3 -0.13 -0.03 -0.14 -0.04 2.39 2.05 2zr3A1 GLN 307 HE21 -0.05 0.09 -0.03 -0.04 6.97 6.94 2zr3A1 GLN 307 HE22 -0.07 0.17 -0.10 -0.04 7.69 7.65 2zr3A1 PHE 308 H 0.31 0.83 0.38 -0.55 8.34 9.31 2zr3A1 PHE 308 HA -0.02 0.23 1.07 -0.75 4.62 5.14 2zr3A1 PHE 308 HB2 0.04 -0.08 -0.19 -0.04 3.15 2.88 2zr3A1 PHE 308 HB3 0.15 -0.02 0.04 -0.04 3.06 3.19 2zr3A1 PHE 308 HD2 -0.07 -0.08 -0.22 -0.04 7.28 6.86 2zr3A1 PHE 308 HE2 -0.95 -0.03 -0.17 -0.04 7.38 6.19 2zr3A1 PHE 308 HZ -0.26 -0.03 -0.09 -0.04 7.32 6.89 2zr3A1 VAL 309 H -0.70 0.72 0.39 -0.55 8.24 8.10 2zr3A1 VAL 309 HA -0.17 0.38 1.21 -0.75 4.13 4.80 2zr3A1 VAL 309 HB -0.37 -0.13 0.07 -0.04 2.12 1.65 2zr3A1 VAL 309 HG13 -0.84 -0.00 -0.27 -0.04 0.97 -0.18 2zr3A1 VAL 309 HG23 -0.28 0.01 -0.24 -0.04 0.95 0.40 2zr3A1 TYR 310 H -0.01 0.59 0.35 -0.55 8.29 8.66 2zr3A1 TYR 310 HA -0.09 0.21 0.92 -0.75 4.56 4.85 2zr3A1 TYR 310 HB2 -0.09 -0.09 0.26 -0.04 3.06 3.10 2zr3A1 TYR 310 HB3 -0.07 -0.01 0.02 -0.04 2.98 2.88 2zr3A1 TYR 310 HD2 0.19 -0.00 -0.06 -0.04 7.15 7.24 2zr3A1 TYR 310 HE2 0.37 0.05 -0.07 -0.04 6.85 7.16 2zr3A1 SER 311 H -0.08 0.79 0.36 -0.55 8.46 8.99 2zr3A1 SER 311 HA -0.13 0.13 0.80 -0.75 4.49 4.54 2zr3A1 SER 311 HB2 -0.22 0.10 -0.18 -0.04 3.95 3.61 2zr3A1 SER 311 HB3 -0.06 -0.01 -0.13 -0.04 3.93 3.69 2zr3A1 ARG 312 H -0.09 0.18 0.15 -0.55 8.46 8.14 2zr3A1 ARG 312 HA -0.53 0.22 0.63 -0.75 4.34 3.90 2zr3A1 ARG 312 HB2 0.01 -0.04 0.06 -0.04 1.90 1.88 2zr3A1 ARG 312 HB3 -0.19 0.11 0.08 -0.04 1.80 1.75 2zr3A1 ARG 312 HG2 -0.02 0.08 0.09 -0.04 1.67 1.78 2zr3A1 ARG 312 HG3 0.03 -0.20 0.11 -0.04 1.67 1.57 2zr3A1 ARG 312 HD2 0.07 0.05 -0.02 -0.04 3.22 3.27 2zr3A1 ARG 312 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.21 2zr3A1 PRO 313 HA -0.97 0.02 0.35 -0.51 4.44 3.32 2zr3A1 PRO 313 HB2 -0.12 0.03 0.02 -0.04 2.28 2.16 2zr3A1 PRO 313 HB3 -0.52 0.03 0.09 -0.04 2.02 1.58 2zr3A1 PRO 313 HG2 -0.03 0.10 0.09 -0.04 2.03 2.15 2zr3A1 PRO 313 HG3 -0.55 0.10 0.01 -0.04 2.03 1.54 2zr3A1 PRO 313 HD2 0.03 0.08 0.19 -0.04 3.68 3.95 2zr3A1 PRO 313 HD3 -0.27 0.20 0.31 -0.04 3.65 3.85 2zr3A1 GLU 314 H -0.01 0.05 -0.62 -0.55 8.60 7.47 2zr3A1 GLU 314 HA 0.11 0.19 0.68 -0.75 4.29 4.51 2zr3A1 GLU 314 HB2 0.06 0.02 -0.02 -0.04 2.09 2.11 2zr3A1 GLU 314 HB3 0.08 0.04 0.08 -0.04 1.99 2.15 2zr3A1 GLU 314 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 2zr3A1 GLU 314 HG3 0.06 0.02 -0.12 -0.04 2.34 2.27 2zr3A1 GLU 315 H 0.06 0.54 -0.00 -0.55 8.60 8.65 2zr3A1 GLU 315 HA 0.10 0.23 0.92 -0.75 4.29 4.79 2zr3A1 GLU 315 HB2 0.22 -0.01 0.06 -0.04 2.09 2.32 2zr3A1 GLU 315 HB3 0.18 0.03 0.09 -0.04 1.99 2.25 2zr3A1 GLU 315 HG2 0.06 0.07 -0.12 -0.04 2.34 2.31 2zr3A1 GLU 315 HG3 0.08 -0.11 -0.09 -0.04 2.34 2.18 2zr3A1 SER 316 H 0.08 0.25 -0.18 -0.55 8.46 8.06 2zr3A1 SER 316 HA 0.13 0.09 0.23 -0.75 4.49 4.19 2zr3A1 SER 316 HB2 -0.36 -0.02 -0.08 -0.04 3.95 3.45 2zr3A1 SER 316 HB3 0.05 0.05 -0.07 -0.04 3.93 3.92 2zr3A1 TRP 317 H 0.04 0.21 -0.16 -0.55 7.97 7.51 2zr3A1 TRP 317 HA 0.13 0.04 0.35 -0.75 4.62 4.38 2zr3A1 TRP 317 HB2 0.09 0.05 0.01 -0.04 3.23 3.33 2zr3A1 TRP 317 HB3 0.06 0.05 -0.01 -0.04 3.23 3.29 2zr3A1 TRP 317 HD1 0.13 0.07 0.02 -0.04 7.22 7.40 2zr3A1 TRP 317 HE1 0.17 0.04 0.02 -0.04 10.20 10.39 2zr3A1 TRP 317 HE3 0.02 0.00 -0.02 -0.04 7.59 7.55 2zr3A1 TRP 317 HZ2 0.12 0.05 -0.01 -0.04 7.44 7.56 2zr3A1 TRP 317 HZ3 -0.19 0.02 -0.06 -0.04 7.13 6.85 2zr3A1 TRP 317 HH2 -0.04 0.06 -0.15 -0.04 7.19 7.03 2zr3A1 GLU 318 H 0.21 0.14 -0.36 -0.55 8.60 8.04 2zr3A1 GLU 318 HA 0.07 0.05 0.35 -0.75 4.29 4.01 2zr3A1 GLU 318 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 2zr3A1 GLU 318 HB3 -0.13 0.13 0.07 -0.04 1.99 2.01 2zr3A1 GLU 318 HG2 -0.15 -0.02 0.04 -0.04 2.34 2.18 2zr3A1 GLU 318 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 2zr3A1 TRP 319 H 0.20 0.47 -0.29 -0.55 7.97 7.81 2zr3A1 TRP 319 HA 0.05 0.04 0.44 -0.75 4.62 4.40 2zr3A1 TRP 319 HB2 -0.02 0.09 0.12 -0.04 3.23 3.37 2zr3A1 TRP 319 HB3 -0.01 -0.05 -0.11 -0.04 3.23 3.02 2zr3A1 TRP 319 HD1 -0.03 -0.10 -0.22 -0.04 7.22 6.83 2zr3A1 TRP 319 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.11 2zr3A1 TRP 319 HE3 0.08 -0.13 -0.00 -0.04 7.59 7.49 2zr3A1 TRP 319 HZ2 -0.06 0.06 -0.01 -0.04 7.44 7.39 2zr3A1 TRP 319 HZ3 0.17 0.02 -0.08 -0.04 7.13 7.19 2zr3A1 TRP 319 HH2 -0.04 0.12 -0.03 -0.04 7.19 7.19 2zr3A1 HIS 320 H 0.28 0.63 0.03 -0.55 8.41 8.80 2zr3A1 HIS 320 HA 0.09 -0.01 0.29 -0.75 4.63 4.24 2zr3A1 HIS 320 HB2 -0.06 -0.06 0.04 -0.04 3.26 3.14 2zr3A1 HIS 320 HB3 0.20 0.13 0.07 -0.04 3.20 3.56 2zr3A1 HIS 320 HD2 0.03 -0.02 -0.13 -0.04 6.97 6.80 2zr3A1 HIS 320 HE1 -0.50 -0.05 -0.38 -0.04 7.75 6.77 2zr3A1 GLU 321 H 0.20 0.46 -0.40 -0.55 8.60 8.32 2zr3A1 GLU 321 HA 0.06 -0.00 0.38 -0.75 4.29 3.97 2zr3A1 GLU 321 HB2 0.05 0.19 0.09 -0.04 2.09 2.37 2zr3A1 GLU 321 HB3 0.02 -0.04 0.00 -0.04 1.99 1.92 2zr3A1 GLU 321 HG2 0.19 0.11 0.01 -0.04 2.34 2.61 2zr3A1 GLU 321 HG3 0.09 -0.03 -0.02 -0.04 2.34 2.34 2zr3A1 LYS 322 H 0.09 0.31 -0.21 -0.55 8.42 8.05 2zr3A1 LYS 322 HA 0.01 0.01 0.42 -0.75 4.32 4.01 2zr3A1 LYS 322 HB2 0.25 0.07 0.20 -0.04 1.87 2.36 2zr3A1 LYS 322 HB3 0.06 -0.02 0.01 -0.04 1.79 1.79 2zr3A1 LYS 322 HG2 -0.18 0.12 0.09 -0.04 1.46 1.45 2zr3A1 LYS 322 HG3 -0.75 -0.06 -0.05 -0.04 1.46 0.56 2zr3A1 LYS 322 HD2 -0.13 -0.03 0.01 -0.04 1.69 1.50 2zr3A1 LYS 322 HD3 -0.26 -0.03 -0.02 -0.04 1.68 1.33 2zr3A1 LYS 322 HE2 -0.25 0.03 -0.02 -0.04 2.99 2.70 2zr3A1 LYS 322 HE3 -0.22 -0.01 -0.02 -0.04 2.99 2.70 2zr3A1 ILE 323 H 0.28 0.60 -0.06 -0.55 8.25 8.52 2zr3A1 ILE 323 HA 0.15 0.07 0.39 -0.75 4.18 4.04 2zr3A1 ILE 323 HB 0.08 -0.01 -0.12 -0.04 1.89 1.80 2zr3A1 ILE 323 HG12 0.26 0.23 0.03 -0.04 1.49 1.97 2zr3A1 ILE 323 HG13 0.18 -0.04 0.03 -0.04 1.21 1.34 2zr3A1 ILE 323 HG23 0.24 0.01 -0.12 -0.04 0.93 1.02 2zr3A1 ILE 323 HD13 0.09 -0.01 -0.23 -0.04 0.88 0.69 2zr3A1 ILE 324 H 0.09 0.46 -0.11 -0.55 8.25 8.14 2zr3A1 ILE 324 HA 0.00 0.01 0.35 -0.75 4.18 3.80 2zr3A1 ILE 324 HB 0.07 0.02 0.10 -0.04 1.89 2.04 2zr3A1 ILE 324 HG12 -0.22 -0.00 -0.09 -0.04 1.49 1.13 2zr3A1 ILE 324 HG13 -0.13 -0.02 -0.18 -0.04 1.21 0.84 2zr3A1 ILE 324 HG23 -0.12 0.05 -0.07 -0.04 0.93 0.74 2zr3A1 ILE 324 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2zr3A1 ARG 325 H -0.00 0.40 -0.51 -0.55 8.46 7.79 2zr3A1 ARG 325 HA -0.06 -0.01 0.47 -0.75 4.34 3.99 2zr3A1 ARG 325 HB2 -0.00 0.23 0.12 -0.04 1.90 2.20 2zr3A1 ARG 325 HB3 -0.03 -0.08 0.01 -0.04 1.80 1.66 2zr3A1 ARG 325 HG2 -0.04 0.17 0.10 -0.04 1.67 1.86 2zr3A1 ARG 325 HG3 -0.02 -0.03 -0.00 -0.04 1.67 1.57 2zr3A1 ARG 325 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2zr3A1 ARG 325 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.03 2zr3A1 ASN 326 H 0.01 0.46 -0.06 -0.55 8.53 8.40 2zr3A1 ASN 326 HA -0.03 -0.01 0.38 -0.75 4.76 4.35 2zr3A1 ASN 326 HB2 -0.02 0.17 0.20 -0.04 2.88 3.18 2zr3A1 ASN 326 HB3 -0.10 -0.05 -0.02 -0.04 2.79 2.58 2zr3A1 ASN 326 HD21 0.34 -0.01 -0.14 -0.04 7.03 7.18 2zr3A1 ASN 326 HD22 0.10 -0.06 -0.07 -0.04 7.74 7.66 2zr3A1 ALA 327 H -0.03 0.50 -0.31 -0.55 8.40 8.02 2zr3A1 ALA 327 HA -0.01 0.06 0.43 -0.75 4.34 4.07 2zr3A1 ALA 327 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 2zr3A1 GLU 328 H -0.10 0.50 -0.15 -0.55 8.60 8.31 2zr3A1 GLU 328 HA -0.34 -0.04 0.34 -0.75 4.29 3.49 2zr3A1 GLU 328 HB2 -0.09 0.11 0.19 -0.04 2.09 2.25 2zr3A1 GLU 328 HB3 -0.10 -0.07 -0.04 -0.04 1.99 1.74 2zr3A1 GLU 328 HG2 -0.33 -0.10 -0.05 -0.04 2.34 1.82 2zr3A1 GLU 328 HG3 -0.15 0.35 0.04 -0.04 2.34 2.54 2zr3A1 GLU 329 H -0.08 0.75 -0.14 -0.55 8.60 8.59 2zr3A1 GLU 329 HA -0.12 -0.05 0.32 -0.75 4.29 3.68 2zr3A1 GLU 329 HB2 -0.06 0.22 0.10 -0.04 2.09 2.31 2zr3A1 GLU 329 HB3 -0.05 -0.06 -0.03 -0.04 1.99 1.81 2zr3A1 GLU 329 HG2 -0.04 -0.08 0.02 -0.04 2.34 2.19 2zr3A1 GLU 329 HG3 -0.05 0.11 0.02 -0.04 2.34 2.38 2zr3A1 LEU 330 H -0.06 0.43 -0.45 -0.55 8.37 7.74 2zr3A1 LEU 330 HA 0.02 0.01 0.39 -0.75 4.35 4.02 2zr3A1 LEU 330 HB2 -0.14 0.21 0.15 -0.04 1.64 1.81 2zr3A1 LEU 330 HB3 -0.23 -0.10 -0.03 -0.04 1.64 1.24 2zr3A1 LEU 330 HG -0.18 0.25 0.08 -0.04 1.64 1.76 2zr3A1 LEU 330 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.66 2zr3A1 LEU 330 HD23 -0.65 -0.04 -0.08 -0.04 0.89 0.09 2zr3A1 PHE 331 H 0.14 0.43 -0.04 -0.55 8.34 8.31 2zr3A1 PHE 331 HA 0.05 0.03 0.46 -0.75 4.62 4.41 2zr3A1 PHE 331 HB2 -0.26 0.09 0.08 -0.04 3.15 3.01 2zr3A1 PHE 331 HB3 0.06 0.10 -0.00 -0.04 3.06 3.18 2zr3A1 PHE 331 HD2 -0.04 0.18 0.02 -0.04 7.28 7.39 2zr3A1 PHE 331 HE2 -0.02 0.05 -0.02 -0.04 7.38 7.36 2zr3A1 PHE 331 HZ -0.01 -0.09 -0.04 -0.04 7.32 7.14 2zr3A1 GLN 332 H -0.19 0.52 -0.24 -0.55 8.47 8.01 2zr3A1 GLN 332 HA -1.23 0.02 0.36 -0.75 4.36 2.75 2zr3A1 GLN 332 HB2 -0.33 0.15 0.09 -0.04 2.15 2.02 2zr3A1 GLN 332 HB3 -0.52 -0.06 -0.02 -0.04 2.02 1.38 2zr3A1 GLN 332 HG2 -2.93 -0.07 -0.07 -0.04 2.40 -0.71 2zr3A1 GLN 332 HG3 -0.61 0.24 -0.05 -0.04 2.39 1.93 2zr3A1 GLN 332 HE21 -0.20 -0.01 -0.09 -0.04 6.97 6.63 2zr3A1 GLN 332 HE22 -0.30 -0.01 -0.13 -0.04 7.69 7.21 2zr3A1 GLU 333 H -0.03 0.50 -0.22 -0.55 8.60 8.31 2zr3A1 GLU 333 HA 0.04 0.01 0.43 -0.75 4.29 4.01 2zr3A1 GLU 333 HB2 0.18 0.20 0.14 -0.04 2.09 2.57 2zr3A1 GLU 333 HB3 0.02 -0.12 0.06 -0.04 1.99 1.90 2zr3A1 GLU 333 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 2zr3A1 GLU 333 HG3 0.06 0.31 0.10 -0.04 2.34 2.76 2zr3A1 LEU 334 H 0.03 0.24 -0.55 -0.55 8.37 7.55 2zr3A1 LEU 334 HA -0.06 -0.01 0.56 -0.75 4.35 4.09 2zr3A1 LEU 334 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 2zr3A1 LEU 334 HB3 0.09 -0.02 0.06 -0.04 1.64 1.74 2zr3A1 LEU 334 HG -0.10 -0.05 0.01 -0.04 1.64 1.47 2zr3A1 LEU 334 HD13 -0.30 0.03 -0.14 -0.04 0.93 0.49 2zr3A1 LEU 334 HD23 -0.25 -0.01 -0.10 -0.04 0.89 0.49 2zr3A1 GLU 335 H 0.24 0.38 -0.72 -0.55 8.60 7.96 2zr3A1 GLU 335 HA 0.56 -0.00 0.29 -0.75 4.29 4.38 2zr3A1 GLU 335 HB2 0.52 0.16 0.07 -0.04 2.09 2.79 2zr3A1 GLU 335 HB3 0.31 -0.07 0.18 -0.04 1.99 2.37 2zr3A1 GLU 335 HG2 0.20 0.01 0.01 -0.04 2.34 2.52 2zr3A1 GLU 335 HG3 0.11 0.05 -0.30 -0.04 2.34 2.17 2zr3A1 ILE 336 H 0.50 0.58 -0.16 -0.55 8.25 8.62 2zr3A1 ILE 336 HA 0.30 0.26 0.94 -0.75 4.18 4.93 2zr3A1 ILE 336 HB 0.55 -0.10 0.06 -0.04 1.89 2.37 2zr3A1 ILE 336 HG12 0.33 0.17 -0.40 -0.04 1.49 1.56 2zr3A1 ILE 336 HG13 0.34 -0.14 -0.08 -0.04 1.21 1.29 2zr3A1 ILE 336 HG23 0.36 0.00 -0.13 -0.04 0.93 1.12 2zr3A1 ILE 336 HD13 0.23 0.01 -0.18 -0.04 0.88 0.89 2zr3A1 PRO 337 HA 0.50 0.10 0.40 -0.51 4.44 4.93 2zr3A1 PRO 337 HB2 0.18 0.04 -0.09 -0.04 2.28 2.37 2zr3A1 PRO 337 HB3 0.01 -0.18 -0.10 -0.04 2.02 1.71 2zr3A1 PRO 337 HG2 0.31 -0.03 0.09 -0.04 2.03 2.36 2zr3A1 PRO 337 HG3 0.16 0.06 -0.06 -0.04 2.03 2.14 2zr3A1 PRO 337 HD2 0.20 0.16 0.29 -0.04 3.68 4.28 2zr3A1 PRO 337 HD3 0.17 0.18 0.02 -0.04 3.65 3.97 2zr3A1 TYR 338 H 0.14 0.44 0.34 -0.55 8.29 8.66 2zr3A1 TYR 338 HA 0.42 0.04 0.76 -0.75 4.56 5.03 2zr3A1 TYR 338 HB2 0.09 -0.04 -0.13 -0.04 3.06 2.94 2zr3A1 TYR 338 HB3 0.16 0.11 -0.39 -0.04 2.98 2.83 2zr3A1 TYR 338 HD2 0.17 0.18 -0.28 -0.04 7.15 7.17 2zr3A1 TYR 338 HE2 -0.30 -0.03 -0.18 -0.04 6.85 6.30 2zr3A1 ARG 339 H 0.37 0.43 0.20 -0.55 8.46 8.91 2zr3A1 ARG 339 HA -0.20 0.17 0.94 -0.75 4.34 4.50 2zr3A1 ARG 339 HB2 -1.13 0.09 0.13 -0.04 1.90 0.95 2zr3A1 ARG 339 HB3 -0.31 -0.02 -0.14 -0.04 1.80 1.29 2zr3A1 ARG 339 HG2 -0.21 0.04 0.07 -0.04 1.67 1.53 2zr3A1 ARG 339 HG3 -0.31 -0.05 -0.07 -0.04 1.67 1.19 2zr3A1 ARG 339 HD2 -0.73 0.11 -0.04 -0.04 3.22 2.51 2zr3A1 ARG 339 HD3 -1.98 -0.03 -0.11 -0.04 3.22 1.05 2zr3A1 VAL 340 H -0.09 0.32 0.22 -0.55 8.24 8.14 2zr3A1 VAL 340 HA -0.05 0.16 0.79 -0.75 4.13 4.27 2zr3A1 VAL 340 HB -0.18 -0.01 0.03 -0.04 2.12 1.92 2zr3A1 VAL 340 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.88 2zr3A1 VAL 340 HG23 -0.17 -0.01 -0.14 -0.04 0.95 0.59 2zr3A1 VAL 341 H -0.05 0.40 0.40 -0.55 8.24 8.44 2zr3A1 VAL 341 HA -0.10 0.20 0.93 -0.75 4.13 4.41 2zr3A1 VAL 341 HB -0.05 -0.01 0.01 -0.04 2.12 2.03 2zr3A1 VAL 341 HG13 -0.02 -0.04 -0.38 -0.04 0.97 0.49 2zr3A1 VAL 341 HG23 -0.15 0.02 -0.32 -0.04 0.95 0.47 2zr3A1 ASN 342 H 0.01 0.79 0.28 -0.55 8.53 9.06 2zr3A1 ASN 342 HA 0.19 0.22 1.05 -0.75 4.76 5.46 2zr3A1 ASN 342 HB2 0.16 -0.03 0.11 -0.04 2.88 3.07 2zr3A1 ASN 342 HB3 0.05 0.03 0.24 -0.04 2.79 3.06 2zr3A1 ASN 342 HD21 0.01 0.03 -0.12 -0.04 7.03 6.92 2zr3A1 ASN 342 HD22 0.06 -0.02 0.03 -0.04 7.74 7.77 2zr3A1 ILE 343 H 0.04 0.47 0.23 -0.55 8.25 8.44 2zr3A1 ILE 343 HA 0.00 -0.08 0.52 -0.75 4.18 3.87 2zr3A1 ILE 343 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 2zr3A1 ILE 343 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.31 2zr3A1 ILE 343 HG13 0.02 0.01 -0.13 -0.04 1.21 1.07 2zr3A1 ILE 343 HG23 -0.01 0.05 -0.37 -0.04 0.93 0.56 2zr3A1 ILE 343 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 2zr3A1 CYS 344 H -0.01 -0.01 0.05 -0.55 8.50 7.99 2zr3A1 CYS 344 HA -0.01 0.33 0.48 -0.75 4.58 4.63 2zr3A1 CYS 344 HB2 -0.01 -0.06 -0.25 -0.04 2.97 2.61 2zr3A1 CYS 344 HB3 -0.01 0.26 -0.15 -0.04 2.97 3.03 2zr3A1 THR 345 H -0.02 0.47 0.19 -0.55 8.28 8.38 2zr3A1 THR 345 HA -0.03 0.09 0.24 -0.75 4.39 3.93 2zr3A1 THR 345 HB -0.04 -0.02 -0.25 -0.04 4.32 3.97 2zr3A1 THR 345 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.12 2zr3A1 GLY 346 H -0.02 -0.02 -0.23 -0.55 8.43 7.61 2zr3A1 GLY 346 HA2 -0.02 0.23 0.44 -0.51 4.01 4.15 2zr3A1 GLY 346 HA3 -0.01 0.11 0.06 -0.51 4.01 3.65 2zr3A1 ASP 347 H -0.01 0.13 -0.50 -0.55 8.40 7.47 2zr3A1 ASP 347 HA -0.00 0.16 0.59 -0.75 4.63 4.62 2zr3A1 ASP 347 HB2 -0.00 -0.17 -0.35 -0.04 2.71 2.14 2zr3A1 ASP 347 HB3 -0.01 0.03 -0.21 -0.04 2.70 2.47 2zr3A1 LEU 348 H -0.03 0.30 -0.61 -0.55 8.37 7.49 2zr3A1 LEU 348 HA -0.03 -0.02 0.31 -0.75 4.35 3.86 2zr3A1 LEU 348 HB2 -0.04 0.14 -0.19 -0.04 1.64 1.51 2zr3A1 LEU 348 HB3 -0.06 0.14 -0.02 -0.04 1.64 1.66 2zr3A1 LEU 348 HG -0.09 0.17 -0.41 -0.04 1.64 1.27 2zr3A1 LEU 348 HD13 -0.05 -0.06 -0.17 -0.04 0.93 0.61 2zr3A1 LEU 348 HD23 -0.06 -0.01 -0.31 -0.04 0.89 0.47 2zr3A1 GLY 349 H -0.02 0.16 -0.21 -0.55 8.43 7.81 2zr3A1 GLY 349 HA2 0.06 -0.05 0.28 -0.51 4.01 3.80 2zr3A1 GLY 349 HA3 -0.03 0.11 0.58 -0.51 4.01 4.17 2zr3A1 TYR 350 H 0.29 0.05 0.08 -0.55 8.29 8.16 2zr3A1 TYR 350 HA -0.23 0.13 0.30 -0.75 4.56 4.01 2zr3A1 TYR 350 HB2 -0.18 -0.16 0.12 -0.04 3.06 2.80 2zr3A1 TYR 350 HB3 -0.37 0.14 -0.14 -0.04 2.98 2.57 2zr3A1 TYR 350 HD2 0.10 -0.00 -0.13 -0.04 7.15 7.08 2zr3A1 TYR 350 HE2 0.08 0.15 -0.10 -0.04 6.85 6.94 2zr3A1 VAL 351 H -0.33 -0.04 -0.13 -0.55 8.24 7.18 2zr3A1 VAL 351 HA -1.54 0.15 0.39 -0.75 4.13 2.37 2zr3A1 VAL 351 HB -0.25 -0.07 0.01 -0.04 2.12 1.77 2zr3A1 VAL 351 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.67 2zr3A1 VAL 351 HG23 -0.35 0.04 0.01 -0.04 0.95 0.61 2zr3A1 ALA 352 H -0.24 0.06 -0.21 -0.55 8.40 7.46 2zr3A1 ALA 352 HA -0.23 0.07 0.38 -0.75 4.34 3.80 2zr3A1 ALA 352 HB3 -0.14 0.00 -0.09 -0.04 1.41 1.14 2zr3A1 ALA 353 H -0.18 0.66 0.43 -0.55 8.40 8.76 2zr3A1 ALA 353 HA -0.02 0.26 0.57 -0.75 4.34 4.40 2zr3A1 ALA 353 HB3 0.07 -0.03 0.08 -0.04 1.41 1.48 2zr3A1 LYS 354 H -0.10 0.14 0.18 -0.55 8.42 8.08 2zr3A1 LYS 354 HA 0.00 0.16 0.45 -0.75 4.32 4.18 2zr3A1 LYS 354 HB2 0.16 0.07 -0.00 -0.04 1.87 2.06 2zr3A1 LYS 354 HB3 0.37 -0.11 -0.02 -0.04 1.79 1.99 2zr3A1 LYS 354 HG2 -0.13 0.01 -0.28 -0.04 1.46 1.02 2zr3A1 LYS 354 HG3 -0.09 0.08 0.03 -0.04 1.46 1.44 2zr3A1 LYS 354 HD2 -0.30 -0.06 -0.08 -0.04 1.69 1.21 2zr3A1 LYS 354 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.48 2zr3A1 LYS 354 HE2 -0.68 -0.00 -0.13 -0.04 2.99 2.14 2zr3A1 LYS 354 HE3 -0.11 0.10 -0.11 -0.04 2.99 2.83 2zr3A1 LYS 355 H -0.06 0.31 0.19 -0.55 8.42 8.31 2zr3A1 LYS 355 HA 0.01 0.31 1.17 -0.75 4.32 5.05 2zr3A1 LYS 355 HB2 -0.05 0.00 -0.16 -0.04 1.87 1.62 2zr3A1 LYS 355 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 2zr3A1 LYS 355 HG2 0.01 -0.06 -0.20 -0.04 1.46 1.17 2zr3A1 LYS 355 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 2zr3A1 LYS 355 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.49 2zr3A1 LYS 355 HD3 -0.03 0.14 -0.03 -0.04 1.68 1.71 2zr3A1 LYS 355 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 2zr3A1 LYS 355 HE3 -0.02 -0.08 -0.12 -0.04 2.99 2.74 2zr3A1 TYR 356 H 0.14 0.73 0.43 -0.55 8.29 9.04 2zr3A1 TYR 356 HA -0.02 0.36 1.08 -0.75 4.56 5.23 2zr3A1 TYR 356 HB2 -0.06 -0.03 0.22 -0.04 3.06 3.16 2zr3A1 TYR 356 HB3 -0.08 -0.01 -0.00 -0.04 2.98 2.85 2zr3A1 TYR 356 HD2 -0.28 0.08 -0.02 -0.04 7.15 6.89 2zr3A1 TYR 356 HE2 -0.19 0.01 -0.13 -0.04 6.85 6.49 2zr3A1 ASP 357 H 0.07 0.55 0.39 -0.55 8.40 8.86 2zr3A1 ASP 357 HA 0.01 0.23 1.21 -0.75 4.63 5.31 2zr3A1 ASP 357 HB2 0.00 -0.00 0.08 -0.04 2.71 2.75 2zr3A1 ASP 357 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 2zr3A1 ILE 358 H -0.08 0.51 0.29 -0.55 8.25 8.42 2zr3A1 ILE 358 HA -0.08 0.28 1.00 -0.75 4.18 4.63 2zr3A1 ILE 358 HB -0.34 -0.14 0.15 -0.04 1.89 1.53 2zr3A1 ILE 358 HG12 -0.22 0.04 -0.17 -0.04 1.49 1.10 2zr3A1 ILE 358 HG13 -0.16 -0.06 -0.20 -0.04 1.21 0.75 2zr3A1 ILE 358 HG23 -0.50 0.02 -0.28 -0.04 0.93 0.12 2zr3A1 ILE 358 HD13 -0.38 0.04 -0.18 -0.04 0.88 0.32 2zr3A1 GLU 359 H 0.03 0.60 0.13 -0.55 8.60 8.80 2zr3A1 GLU 359 HA 0.06 0.17 0.50 -0.75 4.29 4.27 2zr3A1 GLU 359 HB2 0.10 0.09 -0.00 -0.04 2.09 2.24 2zr3A1 GLU 359 HB3 0.21 -0.06 -0.41 -0.04 1.99 1.69 2zr3A1 GLU 359 HG2 0.05 -0.11 -0.33 -0.04 2.34 1.91 2zr3A1 GLU 359 HG3 0.00 -0.02 -0.27 -0.04 2.34 2.02 2zr3A1 ALA 360 H 0.08 0.55 0.22 -0.55 8.40 8.71 2zr3A1 ALA 360 HA 0.32 0.16 0.87 -0.75 4.34 4.94 2zr3A1 ALA 360 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 2zr3A1 TRP 361 H 0.33 0.56 0.19 -0.55 7.97 8.50 2zr3A1 TRP 361 HA -0.74 0.01 0.38 -0.75 4.62 3.52 2zr3A1 TRP 361 HB2 -0.38 0.00 -0.08 -0.04 3.23 2.73 2zr3A1 TRP 361 HB3 -0.08 0.08 0.05 -0.04 3.23 3.25 2zr3A1 TRP 361 HD1 -0.08 -0.00 -0.08 -0.04 7.22 7.02 2zr3A1 TRP 361 HE1 -0.11 0.40 -0.12 -0.04 10.20 10.33 2zr3A1 TRP 361 HE3 -1.83 0.02 -0.35 -0.04 7.59 5.40 2zr3A1 TRP 361 HZ2 0.02 -0.03 -0.13 -0.04 7.44 7.25 2zr3A1 TRP 361 HZ3 -0.07 -0.01 -0.37 -0.04 7.13 6.65 2zr3A1 TRP 361 HH2 0.07 0.09 -0.37 -0.04 7.19 6.94 2zr3A1 MET 362 H -1.30 0.42 0.18 -0.55 8.47 7.23 2zr3A1 MET 362 HA -0.43 0.28 0.92 -0.75 4.52 4.54 2zr3A1 MET 362 HB2 -0.56 0.00 0.25 -0.04 2.15 1.80 2zr3A1 MET 362 HB3 -0.38 -0.19 0.13 -0.04 2.03 1.55 2zr3A1 MET 362 HG2 -0.27 0.26 -0.21 -0.04 2.63 2.37 2zr3A1 MET 362 HG3 -0.34 -0.07 -0.04 -0.04 2.56 2.06 2zr3A1 MET 362 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.02 2zr3A1 PRO 363 HA -0.19 0.05 0.37 -0.51 4.44 4.15 2zr3A1 PRO 363 HB2 -0.10 0.17 -0.01 -0.04 2.28 2.29 2zr3A1 PRO 363 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 2zr3A1 PRO 363 HG2 0.01 0.13 0.06 -0.04 2.03 2.19 2zr3A1 PRO 363 HG3 0.20 0.05 0.10 -0.04 2.03 2.34 2zr3A1 PRO 363 HD2 -0.21 0.06 -0.01 -0.04 3.68 3.48 2zr3A1 PRO 363 HD3 -0.40 0.31 -0.36 -0.04 3.65 3.15 2zr3A1 GLY 364 H -0.28 -0.07 -0.69 -0.55 8.43 6.84 2zr3A1 GLY 364 HA2 -0.13 0.24 0.49 -0.51 4.01 4.10 2zr3A1 GLY 364 HA3 -0.13 -0.01 0.06 -0.51 4.01 3.42 2zr3A1 GLN 365 H -0.31 0.04 0.07 -0.55 8.47 7.72 2zr3A1 GLN 365 HA -0.16 0.08 0.48 -0.75 4.36 4.01 2zr3A1 GLN 365 HB2 -0.37 0.03 0.05 -0.04 2.15 1.82 2zr3A1 GLN 365 HB3 -0.24 0.03 -0.01 -0.04 2.02 1.76 2zr3A1 GLN 365 HG2 -0.17 0.00 0.02 -0.04 2.40 2.20 2zr3A1 GLN 365 HG3 -0.23 -0.12 0.06 -0.04 2.39 2.06 2zr3A1 GLN 365 HE21 -0.65 0.02 -0.03 -0.04 6.97 6.27 2zr3A1 GLN 365 HE22 -0.35 -0.07 0.00 -0.04 7.69 7.23 2zr3A1 GLY 366 H -0.60 0.56 -0.18 -0.55 8.43 7.66 2zr3A1 GLY 366 HA2 -0.59 -0.02 0.15 -0.51 4.01 3.04 2zr3A1 GLY 366 HA3 -1.14 0.06 0.36 -0.51 4.01 2.78 2zr3A1 LYS 367 H -1.03 0.23 0.04 -0.55 8.42 7.10 2zr3A1 LYS 367 HA 0.25 0.09 0.33 -0.75 4.32 4.23 2zr3A1 LYS 367 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.85 2zr3A1 LYS 367 HB3 0.00 0.12 0.05 -0.04 1.79 1.91 2zr3A1 LYS 367 HG2 -0.26 0.15 -1.07 -0.04 1.46 0.24 2zr3A1 LYS 367 HG3 -0.26 -0.11 -0.32 -0.04 1.46 0.73 2zr3A1 LYS 367 HD2 -0.13 -0.06 -0.11 -0.04 1.69 1.35 2zr3A1 LYS 367 HD3 -0.08 -0.01 -0.11 -0.04 1.68 1.43 2zr3A1 LYS 367 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2zr3A1 LYS 367 HE3 -0.08 0.15 -0.07 -0.04 2.99 2.95 2zr3A1 PHE 368 H 0.45 0.18 0.07 -0.55 8.34 8.49 2zr3A1 PHE 368 HA 0.09 0.37 0.72 -0.75 4.62 5.04 2zr3A1 PHE 368 HB2 0.10 -0.02 -0.02 -0.04 3.15 3.17 2zr3A1 PHE 368 HB3 0.11 -0.02 -0.29 -0.04 3.06 2.82 2zr3A1 PHE 368 HD2 0.26 0.07 -0.24 -0.04 7.28 7.33 2zr3A1 PHE 368 HE2 0.02 0.02 -0.26 -0.04 7.38 7.11 2zr3A1 PHE 368 HZ -0.11 0.01 -0.20 -0.04 7.32 6.97 2zr3A1 ARG 369 H 0.06 0.59 0.19 -0.55 8.46 8.75 2zr3A1 ARG 369 HA 0.05 0.14 0.86 -0.75 4.34 4.64 2zr3A1 ARG 369 HB2 -0.17 0.03 0.03 -0.04 1.90 1.75 2zr3A1 ARG 369 HB3 -0.08 0.00 0.03 -0.04 1.80 1.72 2zr3A1 ARG 369 HG2 -0.27 0.02 -0.35 -0.04 1.67 1.04 2zr3A1 ARG 369 HG3 -0.54 -0.06 -0.10 -0.04 1.67 0.94 2zr3A1 ARG 369 HD2 -0.06 0.38 -0.33 -0.04 3.22 3.17 2zr3A1 ARG 369 HD3 -0.18 -0.03 -0.20 -0.04 3.22 2.77 2zr3A1 GLU 370 H 0.12 0.11 0.09 -0.55 8.60 8.37 2zr3A1 GLU 370 HA 0.03 0.03 0.27 -0.75 4.29 3.87 2zr3A1 GLU 370 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 2zr3A1 GLU 370 HB3 0.03 0.00 -0.00 -0.04 1.99 1.98 2zr3A1 GLU 370 HG2 -0.04 -0.07 -0.14 -0.04 2.34 2.06 2zr3A1 GLU 370 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 2zr3A1 VAL 371 H -0.07 0.19 0.40 -0.55 8.24 8.22 2zr3A1 VAL 371 HA -0.01 0.09 0.87 -0.75 4.13 4.32 2zr3A1 VAL 371 HB -0.16 0.08 0.11 -0.04 2.12 2.11 2zr3A1 VAL 371 HG13 -0.73 -0.03 -0.14 -0.04 0.97 0.03 2zr3A1 VAL 371 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.93 2zr3A1 VAL 372 H -0.13 0.22 0.39 -0.55 8.24 8.18 2zr3A1 VAL 372 HA -0.03 0.14 0.70 -0.75 4.13 4.19 2zr3A1 VAL 372 HB -0.01 -0.03 -0.00 -0.04 2.12 2.04 2zr3A1 VAL 372 HG13 -0.07 0.05 -0.28 -0.04 0.97 0.63 2zr3A1 VAL 372 HG23 -0.11 -0.01 -0.23 -0.04 0.95 0.56 2zr3A1 SER 373 H -0.01 0.13 0.20 -0.55 8.46 8.24 2zr3A1 SER 373 HA 0.01 0.27 1.04 -0.75 4.49 5.05 2zr3A1 SER 373 HB2 -0.02 0.01 -0.20 -0.04 3.95 3.70 2zr3A1 SER 373 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.89 2zr3A1 ALA 374 H 0.08 0.89 0.42 -0.55 8.40 9.25 2zr3A1 ALA 374 HA 0.06 0.22 1.18 -0.75 4.34 5.05 2zr3A1 ALA 374 HB3 0.16 0.01 0.13 -0.04 1.41 1.66 2zr3A1 SER 375 H -0.02 0.62 0.38 -0.55 8.46 8.89 2zr3A1 SER 375 HA -0.13 0.32 1.26 -0.75 4.49 5.18 2zr3A1 SER 375 HB2 -0.12 -0.05 0.02 -0.04 3.95 3.76 2zr3A1 SER 375 HB3 -0.17 0.00 -0.03 -0.04 3.93 3.70 2zr3A1 ASN 376 H -0.53 0.50 0.37 -0.55 8.53 8.32 2zr3A1 ASN 376 HA -0.50 0.17 1.05 -0.75 4.76 4.73 2zr3A1 ASN 376 HB2 -1.17 0.05 0.06 -0.04 2.88 1.78 2zr3A1 ASN 376 HB3 -0.84 -0.02 0.23 -0.04 2.79 2.11 2zr3A1 ASN 376 HD21 -0.90 -0.16 -0.30 -0.04 7.03 5.63 2zr3A1 ASN 376 HD22 -0.66 0.06 -0.20 -0.04 7.74 6.90 2zr3A1 CYS 377 H -0.35 0.70 0.36 -0.55 8.50 8.66 2zr3A1 CYS 377 HA -0.24 0.27 0.88 -0.75 4.58 4.74 2zr3A1 CYS 377 HB2 -0.17 0.08 0.06 -0.04 2.97 2.90 2zr3A1 CYS 377 HB3 -0.05 -0.01 0.10 -0.04 2.97 2.97 2zr3A1 THR 378 H -0.53 0.02 -0.11 -0.55 8.28 7.11 2zr3A1 THR 378 HA -1.30 -0.01 0.35 -0.75 4.39 2.67 2zr3A1 THR 378 HB -0.64 0.02 0.19 -0.04 4.32 3.85 2zr3A1 THR 378 HG23 -0.29 0.02 -0.09 -0.04 1.22 0.82 2zr3A1 ASP 379 H -0.17 0.13 0.31 -0.55 8.40 8.12 2zr3A1 ASP 379 HA 0.02 0.29 1.19 -0.75 4.63 5.38 2zr3A1 ASP 379 HB2 0.05 -0.06 0.21 -0.04 2.71 2.87 2zr3A1 ASP 379 HB3 0.30 0.05 0.01 -0.04 2.70 3.01 2zr3A1 TRP 380 H 0.10 0.46 0.19 -0.55 7.97 8.17 2zr3A1 TRP 380 HA -0.17 0.20 0.38 -0.75 4.62 4.27 2zr3A1 TRP 380 HB2 -0.12 -0.01 0.24 -0.04 3.23 3.29 2zr3A1 TRP 380 HB3 -0.12 -0.07 0.09 -0.04 3.23 3.09 2zr3A1 TRP 380 HD1 -0.08 -0.18 -0.06 -0.04 7.22 6.87 2zr3A1 TRP 380 HE1 -0.01 0.32 -0.04 -0.04 10.20 10.43 2zr3A1 TRP 380 HE3 -0.08 -0.05 -0.36 -0.04 7.59 7.06 2zr3A1 TRP 380 HZ2 0.20 -0.00 -0.18 -0.04 7.44 7.41 2zr3A1 TRP 380 HZ3 -0.02 -0.04 -0.53 -0.04 7.13 6.49 2zr3A1 TRP 380 HH2 0.14 -0.08 -0.42 -0.04 7.19 6.79 2zr3A1 GLN 381 H 0.12 0.02 -0.21 -0.55 8.47 7.85 2zr3A1 GLN 381 HA -0.03 0.33 0.63 -0.75 4.36 4.53 2zr3A1 GLN 381 HB2 0.07 -0.15 0.07 -0.04 2.15 2.10 2zr3A1 GLN 381 HB3 0.10 0.07 0.02 -0.04 2.02 2.17 2zr3A1 GLN 381 HG2 0.27 0.19 0.02 -0.04 2.40 2.84 2zr3A1 GLN 381 HG3 0.22 -0.08 -0.02 -0.04 2.39 2.47 2zr3A1 GLN 381 HE21 0.15 -0.13 -0.05 -0.04 6.97 6.90 2zr3A1 GLN 381 HE22 0.11 0.24 0.14 -0.04 7.69 8.15 2zr3A1 ALA 382 H 0.00 0.03 -0.11 -0.55 8.40 7.77 2zr3A1 ALA 382 HA 0.09 -0.02 0.36 -0.75 4.34 4.01 2zr3A1 ALA 382 HB3 0.09 0.04 0.21 -0.04 1.41 1.72 2zr3A1 ARG 383 H -0.39 0.75 0.01 -0.55 8.46 8.27 2zr3A1 ARG 383 HA -1.35 -0.09 0.31 -0.75 4.34 2.46 2zr3A1 ARG 383 HB2 -0.58 -0.04 0.08 -0.04 1.90 1.33 2zr3A1 ARG 383 HB3 -0.57 0.28 -0.01 -0.04 1.80 1.45 2zr3A1 ARG 383 HG2 -0.40 0.02 -0.10 -0.04 1.67 1.15 2zr3A1 ARG 383 HG3 -0.65 -0.12 0.02 -0.04 1.67 0.88 2zr3A1 ARG 383 HD2 -0.31 0.29 -0.48 -0.04 3.22 2.68 2zr3A1 ARG 383 HD3 -0.14 -0.17 -0.22 -0.04 3.22 2.65 2zr3A1 ARG 384 H -0.44 0.36 -0.54 -0.55 8.46 7.28 2zr3A1 ARG 384 HA -0.64 0.00 0.56 -0.75 4.34 3.51 2zr3A1 ARG 384 HB2 -0.40 0.20 0.32 -0.04 1.90 1.97 2zr3A1 ARG 384 HB3 -0.41 -0.14 0.03 -0.04 1.80 1.24 2zr3A1 ARG 384 HG2 -2.24 -0.14 0.07 -0.04 1.67 -0.69 2zr3A1 ARG 384 HG3 -1.32 0.09 0.09 -0.04 1.67 0.49 2zr3A1 ARG 384 HD2 -1.99 0.18 0.01 -0.04 3.22 1.37 2zr3A1 ARG 384 HD3 -0.56 0.00 0.07 -0.04 3.22 2.69 2zr3A1 LEU 385 H -0.06 0.70 0.17 -0.55 8.37 8.63 2zr3A1 LEU 385 HA 0.17 0.08 0.62 -0.75 4.35 4.47 2zr3A1 LEU 385 HB2 0.12 -0.00 -0.06 -0.04 1.64 1.65 2zr3A1 LEU 385 HB3 0.17 -0.11 0.05 -0.04 1.64 1.71 2zr3A1 LEU 385 HG 0.05 0.18 0.02 -0.04 1.64 1.84 2zr3A1 LEU 385 HD13 0.09 -0.02 -0.28 -0.04 0.93 0.68 2zr3A1 LEU 385 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 2zr3A1 ASN 386 H 0.04 0.43 -0.40 -0.55 8.53 8.05 2zr3A1 ASN 386 HA 0.33 0.01 0.20 -0.75 4.76 4.55 2zr3A1 ASN 386 HB2 0.14 0.06 -0.11 -0.04 2.88 2.93 2zr3A1 ASN 386 HB3 0.12 0.09 0.01 -0.04 2.79 2.97 2zr3A1 ASN 386 HD21 0.06 -0.02 0.00 -0.04 7.03 7.03 2zr3A1 ASN 386 HD22 0.07 0.01 0.07 -0.04 7.74 7.84 2zr3A1 ILE 387 H 0.23 0.28 -0.04 -0.55 8.25 8.16 2zr3A1 ILE 387 HA 0.18 0.24 0.87 -0.75 4.18 4.72 2zr3A1 ILE 387 HB 0.24 -0.16 0.17 -0.04 1.89 2.10 2zr3A1 ILE 387 HG12 0.22 0.33 -0.22 -0.04 1.49 1.78 2zr3A1 ILE 387 HG13 0.19 -0.08 -0.31 -0.04 1.21 0.97 2zr3A1 ILE 387 HG23 0.27 0.00 -0.10 -0.04 0.93 1.07 2zr3A1 ILE 387 HD13 0.38 -0.01 -0.17 -0.04 0.88 1.04 2zr3A1 ARG 388 H 0.14 0.62 0.19 -0.55 8.46 8.86 2zr3A1 ARG 388 HA 0.24 0.08 0.93 -0.75 4.34 4.83 2zr3A1 ARG 388 HB2 0.01 0.04 -0.04 -0.04 1.90 1.86 2zr3A1 ARG 388 HB3 -0.06 -0.03 -0.20 -0.04 1.80 1.47 2zr3A1 ARG 388 HG2 -0.59 -0.08 -0.41 -0.04 1.67 0.55 2zr3A1 ARG 388 HG3 0.06 -0.04 -0.47 -0.04 1.67 1.18 2zr3A1 ARG 388 HD2 -0.25 0.07 -0.18 -0.04 3.22 2.82 2zr3A1 ARG 388 HD3 -0.40 -0.04 -0.14 -0.04 3.22 2.60 2zr3A1 PHE 389 H 0.17 0.68 0.34 -0.55 8.34 8.99 2zr3A1 PHE 389 HA -0.02 0.14 0.62 -0.75 4.62 4.61 2zr3A1 PHE 389 HB2 -0.02 -0.01 -0.07 -0.04 3.15 3.00 2zr3A1 PHE 389 HB3 -0.00 0.02 -0.32 -0.04 3.06 2.72 2zr3A1 PHE 389 HD2 0.00 0.13 -0.17 -0.04 7.28 7.19 2zr3A1 PHE 389 HE2 -0.00 0.05 -0.16 -0.04 7.38 7.23 2zr3A1 PHE 389 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 2zr3A1 ARG 390 H -0.03 0.59 0.28 -0.55 8.46 8.75 2zr3A1 ARG 390 HA -0.43 0.12 0.84 -0.75 4.34 4.11 2zr3A1 ARG 390 HB2 -0.14 0.17 0.01 -0.04 1.90 1.89 2zr3A1 ARG 390 HB3 -0.13 0.01 -0.25 -0.04 1.80 1.40 2zr3A1 ARG 390 HG2 -0.05 -0.04 -0.11 -0.04 1.67 1.43 2zr3A1 ARG 390 HG3 -0.06 -0.11 -0.64 -0.04 1.67 0.81 2zr3A1 ARG 390 HD2 -0.03 0.03 -0.15 -0.04 3.22 3.02 2zr3A1 ARG 390 HD3 -0.03 -0.07 -0.17 -0.04 3.22 2.90 2zr3A1 ASP 391 H -0.18 0.17 0.18 -0.55 8.40 8.03 2zr3A1 ASP 391 HA -0.01 0.07 0.76 -0.75 4.63 4.69 2zr3A1 ASP 391 HB2 -0.07 -0.01 0.16 -0.04 2.71 2.75 2zr3A1 ASP 391 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 2zr3A1 ARG 392 H -0.07 0.15 0.13 -0.55 8.46 8.12 2zr3A1 ARG 392 HA -0.02 0.21 0.87 -0.75 4.34 4.64 2zr3A1 ARG 392 HB2 -0.03 0.06 -0.05 -0.04 1.90 1.84 2zr3A1 ARG 392 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.81 2zr3A1 ARG 392 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 2zr3A1 ARG 392 HG3 -0.02 -0.17 -0.01 -0.04 1.67 1.43 2zr3A1 ARG 392 HD2 -0.01 0.08 0.08 -0.04 3.22 3.33 2zr3A1 ARG 392 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 2zr3A1 THR 393 H -0.02 0.20 0.08 -0.55 8.28 7.98 2zr3A1 THR 393 HA -0.03 0.12 0.24 -0.75 4.39 3.96 2zr3A1 THR 393 HB -0.02 0.06 0.07 -0.04 4.32 4.39 2zr3A1 THR 393 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2zr3A1 ASP 394 H -0.03 -0.12 -0.75 -0.55 8.40 6.95 2zr3A1 ASP 394 HA -0.02 0.06 0.35 -0.75 4.63 4.26 2zr3A1 ASP 394 HB2 -0.02 0.02 0.01 -0.04 2.71 2.68 2zr3A1 ASP 394 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 2zr3A1 GLU 395 H -0.05 0.11 -0.02 -0.55 8.60 8.10 2zr3A1 GLU 395 HA -0.04 0.33 0.79 -0.75 4.29 4.61 2zr3A1 GLU 395 HB2 -0.04 -0.38 0.24 -0.04 2.09 1.87 2zr3A1 GLU 395 HB3 -0.03 0.11 -0.12 -0.04 1.99 1.91 2zr3A1 GLU 395 HG2 -0.03 -0.10 -0.07 -0.04 2.34 2.09 2zr3A1 GLU 395 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.28 2zr3A1 LYS 396 H -0.05 0.06 0.11 -0.55 8.42 7.99 2zr3A1 LYS 396 HA -0.06 0.09 0.39 -0.75 4.32 3.99 2zr3A1 LYS 396 HB2 -0.05 -0.09 0.09 -0.04 1.87 1.78 2zr3A1 LYS 396 HB3 -0.07 0.05 -0.08 -0.04 1.79 1.65 2zr3A1 LYS 396 HG2 -0.03 -0.01 0.11 -0.04 1.46 1.49 2zr3A1 LYS 396 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 2zr3A1 LYS 396 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.60 2zr3A1 LYS 396 HD3 -0.05 0.06 -0.03 -0.04 1.68 1.63 2zr3A1 LYS 396 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 2zr3A1 LYS 396 HE3 -0.03 0.00 0.02 -0.04 2.99 2.95 2zr3A1 PRO 397 HA -0.20 0.18 0.75 -0.51 4.44 4.66 2zr3A1 PRO 397 HB2 -0.10 -0.01 -0.06 -0.04 2.28 2.07 2zr3A1 PRO 397 HB3 -0.09 0.03 -0.05 -0.04 2.02 1.87 2zr3A1 PRO 397 HG2 -0.11 -0.00 0.10 -0.04 2.03 1.97 2zr3A1 PRO 397 HG3 -0.06 0.05 -0.00 -0.04 2.03 1.97 2zr3A1 PRO 397 HD2 -0.07 0.01 0.16 -0.04 3.68 3.74 2zr3A1 PRO 397 HD3 -0.07 0.19 -0.07 -0.04 3.65 3.66 2zr3A1 ARG 398 H -0.34 0.49 0.40 -0.55 8.46 8.46 2zr3A1 ARG 398 HA -0.12 0.14 0.86 -0.75 4.34 4.46 2zr3A1 ARG 398 HB2 -0.15 -0.01 0.10 -0.04 1.90 1.80 2zr3A1 ARG 398 HB3 0.12 0.03 0.11 -0.04 1.80 2.02 2zr3A1 ARG 398 HG2 -0.05 -0.00 -0.03 -0.04 1.67 1.55 2zr3A1 ARG 398 HG3 -0.18 0.09 0.02 -0.04 1.67 1.55 2zr3A1 ARG 398 HD2 0.06 -0.00 0.03 -0.04 3.22 3.27 2zr3A1 ARG 398 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2zr3A1 TYR 399 H 0.08 0.08 0.18 -0.55 8.29 8.08 2zr3A1 TYR 399 HA 0.17 0.16 0.62 -0.75 4.56 4.75 2zr3A1 TYR 399 HB2 0.12 -0.10 0.16 -0.04 3.06 3.20 2zr3A1 TYR 399 HB3 0.11 0.12 0.11 -0.04 2.98 3.28 2zr3A1 TYR 399 HD2 0.07 0.03 -0.14 -0.04 7.15 7.07 2zr3A1 TYR 399 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.74 2zr3A1 VAL 400 H 0.28 0.47 0.31 -0.55 8.24 8.76 2zr3A1 VAL 400 HA -0.18 0.04 0.62 -0.75 4.13 3.85 2zr3A1 VAL 400 HB -0.11 0.02 0.08 -0.04 2.12 2.07 2zr3A1 VAL 400 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 2zr3A1 VAL 400 HG23 0.22 0.06 -0.16 -0.04 0.95 1.03 2zr3A1 HIS 401 H -0.03 0.85 0.36 -0.55 8.41 9.04 2zr3A1 HIS 401 HA -0.07 0.50 0.93 -0.75 4.63 5.24 2zr3A1 HIS 401 HB2 -0.12 -0.03 -0.17 -0.04 3.26 2.89 2zr3A1 HIS 401 HB3 -0.20 -0.06 -0.07 -0.04 3.20 2.82 2zr3A1 HIS 401 HD2 0.02 0.29 -0.54 -0.04 6.97 6.70 2zr3A1 HIS 401 HE1 0.07 0.07 0.07 -0.04 7.75 7.91 2zr3A1 THR 402 H -0.14 0.48 0.25 -0.55 8.28 8.32 2zr3A1 THR 402 HA -0.36 0.46 1.31 -0.75 4.39 5.06 2zr3A1 THR 402 HB -0.60 0.05 0.02 -0.04 4.32 3.75 2zr3A1 THR 402 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2zr3A1 LEU 403 H -0.64 0.71 0.44 -0.55 8.37 8.32 2zr3A1 LEU 403 HA -0.35 0.09 1.05 -0.75 4.35 4.39 2zr3A1 LEU 403 HB2 -0.25 -0.01 0.06 -0.04 1.64 1.39 2zr3A1 LEU 403 HB3 -0.16 0.11 0.03 -0.04 1.64 1.59 2zr3A1 LEU 403 HG -0.36 -0.09 0.18 -0.04 1.64 1.33 2zr3A1 LEU 403 HD13 -0.25 -0.05 -0.54 -0.04 0.93 0.05 2zr3A1 LEU 403 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 2zr3A1 ASN 404 H -0.21 0.44 0.37 -0.55 8.53 8.59 2zr3A1 ASN 404 HA -0.15 0.43 1.08 -0.75 4.76 5.36 2zr3A1 ASN 404 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 2zr3A1 ASN 404 HB3 -0.12 -0.00 -0.08 -0.04 2.79 2.55 2zr3A1 ASN 404 HD21 -0.03 -0.01 -0.09 -0.04 7.03 6.86 2zr3A1 ASN 404 HD22 -0.00 0.04 -0.11 -0.04 7.74 7.62 2zr3A1 SER 405 H 0.01 0.43 0.30 -0.55 8.46 8.66 2zr3A1 SER 405 HA 0.01 0.26 0.71 -0.75 4.49 4.72 2zr3A1 SER 405 HB2 0.05 -0.02 0.33 -0.04 3.95 4.27 2zr3A1 SER 405 HB3 0.03 -0.06 -0.23 -0.04 3.93 3.63 2zr3A1 THR 406 H 0.01 0.28 0.25 -0.55 8.28 8.27 2zr3A1 THR 406 HA 0.02 0.04 0.48 -0.75 4.39 4.17 2zr3A1 THR 406 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 2zr3A1 THR 406 HG23 0.05 0.06 -0.05 -0.04 1.22 1.25 2zr3A1 ALA 407 H 0.01 0.23 0.32 -0.55 8.40 8.41 2zr3A1 ALA 407 HA -0.05 0.16 0.72 -0.75 4.34 4.42 2zr3A1 ALA 407 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.28 2zr3A1 ILE 408 H 0.00 0.27 0.27 -0.55 8.25 8.24 2zr3A1 ILE 408 HA 0.13 0.17 0.59 -0.75 4.18 4.31 2zr3A1 ILE 408 HB -0.04 -0.02 0.06 -0.04 1.89 1.84 2zr3A1 ILE 408 HG12 -0.24 0.07 0.09 -0.04 1.49 1.38 2zr3A1 ILE 408 HG13 -0.15 0.04 -0.48 -0.04 1.21 0.58 2zr3A1 ILE 408 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.57 2zr3A1 ILE 408 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 2zr3A1 ALA 409 H 0.10 0.35 0.12 -0.55 8.40 8.43 2zr3A1 ALA 409 HA 0.12 0.15 1.05 -0.75 4.34 4.90 2zr3A1 ALA 409 HB3 0.02 0.02 0.19 -0.04 1.41 1.59 2zr3A1 THR 410 H 0.11 0.37 0.10 -0.55 8.28 8.31 2zr3A1 THR 410 HA 0.05 0.04 0.27 -0.75 4.39 3.99 2zr3A1 THR 410 HB 0.07 0.01 0.03 -0.04 4.32 4.39 2zr3A1 THR 410 HG23 0.09 0.03 -0.05 -0.04 1.22 1.26 2zr3A1 SER 411 H 0.04 0.13 -0.05 -0.55 8.46 8.04 2zr3A1 SER 411 HA -0.06 0.03 0.42 -0.75 4.49 4.12 2zr3A1 SER 411 HB2 -0.13 0.31 0.16 -0.04 3.95 4.25 2zr3A1 SER 411 HB3 0.00 -0.08 0.20 -0.04 3.93 4.02 2zr3A1 ARG 412 H -0.16 0.16 0.00 -0.55 8.46 7.91 2zr3A1 ARG 412 HA 0.04 -0.00 0.47 -0.75 4.34 4.10 2zr3A1 ARG 412 HB2 -0.11 0.07 0.20 -0.04 1.90 2.02 2zr3A1 ARG 412 HB3 0.05 0.07 0.19 -0.04 1.80 2.07 2zr3A1 ARG 412 HG2 -0.93 -0.06 0.12 -0.04 1.67 0.75 2zr3A1 ARG 412 HG3 -0.55 -0.03 0.13 -0.04 1.67 1.17 2zr3A1 ARG 412 HD2 -0.40 -0.05 -0.00 -0.04 3.22 2.73 2zr3A1 ARG 412 HD3 -0.40 0.24 0.04 -0.04 3.22 3.06 2zr3A1 ALA 413 H 0.06 0.36 -0.30 -0.55 8.40 7.96 2zr3A1 ALA 413 HA 0.24 0.08 0.53 -0.75 4.34 4.43 2zr3A1 ALA 413 HB3 0.09 0.02 0.01 -0.04 1.41 1.49 2zr3A1 ILE 414 H 0.04 0.61 -0.03 -0.55 8.25 8.32 2zr3A1 ILE 414 HA 0.07 0.04 0.42 -0.75 4.18 3.96 2zr3A1 ILE 414 HB 0.01 0.21 0.20 -0.04 1.89 2.26 2zr3A1 ILE 414 HG12 0.06 -0.03 -0.02 -0.04 1.49 1.46 2zr3A1 ILE 414 HG13 0.04 0.08 0.02 -0.04 1.21 1.31 2zr3A1 ILE 414 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.73 2zr3A1 ILE 414 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.80 2zr3A1 VAL 415 H 0.00 0.35 -0.28 -0.55 8.24 7.77 2zr3A1 VAL 415 HA -0.05 -0.05 0.39 -0.75 4.13 3.67 2zr3A1 VAL 415 HB -0.04 0.20 0.15 -0.04 2.12 2.40 2zr3A1 VAL 415 HG13 -0.34 -0.04 -0.06 -0.04 0.97 0.49 2zr3A1 VAL 415 HG23 -0.41 0.03 -0.05 -0.04 0.95 0.47 2zr3A1 ALA 416 H 0.06 0.46 -0.11 -0.55 8.40 8.27 2zr3A1 ALA 416 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 2zr3A1 ALA 416 HB3 0.18 0.06 0.14 -0.04 1.41 1.75 2zr3A1 ILE 417 H 0.13 0.62 -0.13 -0.55 8.25 8.33 2zr3A1 ILE 417 HA 0.32 0.10 0.38 -0.75 4.18 4.23 2zr3A1 ILE 417 HB 0.12 -0.02 0.09 -0.04 1.89 2.05 2zr3A1 ILE 417 HG12 0.19 0.06 0.03 -0.04 1.49 1.73 2zr3A1 ILE 417 HG13 0.13 0.25 0.08 -0.04 1.21 1.63 2zr3A1 ILE 417 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.91 2zr3A1 ILE 417 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.80 2zr3A1 LEU 418 H 0.10 0.56 -0.16 -0.55 8.37 8.33 2zr3A1 LEU 418 HA 0.12 0.02 0.34 -0.75 4.35 4.07 2zr3A1 LEU 418 HB2 0.10 0.13 0.26 -0.04 1.64 2.08 2zr3A1 LEU 418 HB3 0.10 -0.13 -0.06 -0.04 1.64 1.51 2zr3A1 LEU 418 HG 0.09 0.14 0.04 -0.04 1.64 1.87 2zr3A1 LEU 418 HD13 0.12 -0.06 -0.07 -0.04 0.93 0.88 2zr3A1 LEU 418 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 2zr3A1 GLU 419 H 0.04 0.62 -0.04 -0.55 8.60 8.67 2zr3A1 GLU 419 HA 0.03 0.08 0.55 -0.75 4.29 4.20 2zr3A1 GLU 419 HB2 -0.09 0.15 0.11 -0.04 2.09 2.22 2zr3A1 GLU 419 HB3 -0.11 -0.20 0.03 -0.04 1.99 1.66 2zr3A1 GLU 419 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2zr3A1 GLU 419 HG3 -0.01 0.12 0.04 -0.04 2.34 2.45 2zr3A1 ASN 420 H 0.03 0.64 0.02 -0.55 8.53 8.68 2zr3A1 ASN 420 HA -0.03 0.02 0.69 -0.75 4.76 4.69 2zr3A1 ASN 420 HB2 -0.01 0.22 0.20 -0.04 2.88 3.25 2zr3A1 ASN 420 HB3 -0.23 0.04 0.15 -0.04 2.79 2.71 2zr3A1 ASN 420 HD21 0.07 0.46 0.22 -0.04 7.03 7.74 2zr3A1 ASN 420 HD22 0.08 -0.02 0.12 -0.04 7.74 7.88 2zr3A1 HIS 421 H 0.15 0.40 -0.18 -0.55 8.41 8.23 2zr3A1 HIS 421 HA 0.12 0.19 1.04 -0.75 4.63 5.23 2zr3A1 HIS 421 HB2 0.11 0.12 0.15 -0.04 3.26 3.61 2zr3A1 HIS 421 HB3 0.12 -0.12 0.30 -0.04 3.20 3.46 2zr3A1 HIS 421 HD2 0.11 -0.12 0.07 -0.04 6.97 6.98 2zr3A1 HIS 421 HE1 0.10 -0.12 0.06 -0.04 7.75 7.74 2zr3A1 GLN 422 H 0.15 0.16 -0.22 -0.55 8.47 8.01 2zr3A1 GLN 422 HA 0.15 0.25 0.68 -0.75 4.36 4.68 2zr3A1 GLN 422 HB2 0.16 -0.09 0.08 -0.04 2.15 2.25 2zr3A1 GLN 422 HB3 0.13 0.26 0.15 -0.04 2.02 2.52 2zr3A1 GLN 422 HG2 0.15 0.25 0.03 -0.04 2.40 2.79 2zr3A1 GLN 422 HG3 0.42 -0.09 -0.36 -0.04 2.39 2.31 2zr3A1 GLN 422 HE21 0.04 -0.03 0.09 -0.04 6.97 7.03 2zr3A1 GLN 422 HE22 0.04 0.29 0.11 -0.04 7.69 8.09 2zr3A1 GLU 423 H 0.09 0.27 0.16 -0.55 8.60 8.57 2zr3A1 GLU 423 HA 0.25 0.20 0.77 -0.75 4.29 4.76 2zr3A1 GLU 423 HB2 -0.02 -0.10 0.02 -0.04 2.09 1.95 2zr3A1 GLU 423 HB3 -0.05 -0.12 0.12 -0.04 1.99 1.89 2zr3A1 GLU 423 HG2 0.15 0.13 -0.14 -0.04 2.34 2.44 2zr3A1 GLU 423 HG3 0.11 0.17 -0.39 -0.04 2.34 2.20 2zr3A1 GLU 424 H -0.71 0.17 0.12 -0.55 8.60 7.63 2zr3A1 GLU 424 HA -1.79 0.10 0.31 -0.75 4.29 2.15 2zr3A1 GLU 424 HB2 -0.60 -0.04 0.16 -0.04 2.09 1.57 2zr3A1 GLU 424 HB3 -0.57 0.05 -0.03 -0.04 1.99 1.39 2zr3A1 GLU 424 HG2 -2.50 0.02 0.05 -0.04 2.34 -0.14 2zr3A1 GLU 424 HG3 -1.61 0.01 0.08 -0.04 2.34 0.77 2zr3A1 ASP 425 H -0.25 0.03 -0.20 -0.55 8.40 7.44 2zr3A1 ASP 425 HA -0.16 0.17 0.58 -0.75 4.63 4.47 2zr3A1 ASP 425 HB2 -0.08 0.08 0.17 -0.04 2.71 2.84 2zr3A1 ASP 425 HB3 -0.12 -0.02 0.08 -0.04 2.70 2.60 2zr3A1 GLY 426 H -0.12 0.66 -0.33 -0.55 8.43 8.08 2zr3A1 GLY 426 HA2 -0.01 0.00 0.32 -0.51 4.01 3.82 2zr3A1 GLY 426 HA3 -0.03 0.17 0.78 -0.51 4.01 4.41 2zr3A1 THR 427 H -0.04 -0.07 -0.26 -0.55 8.28 7.37 2zr3A1 THR 427 HA 0.00 0.25 0.47 -0.75 4.39 4.36 2zr3A1 THR 427 HB 0.00 -0.10 -0.01 -0.04 4.32 4.17 2zr3A1 THR 427 HG23 0.02 0.01 -0.29 -0.04 1.22 0.92 2zr3A1 VAL 428 H 0.04 0.44 0.26 -0.55 8.24 8.42 2zr3A1 VAL 428 HA 0.12 0.37 0.92 -0.75 4.13 4.79 2zr3A1 VAL 428 HB 0.07 -0.11 0.11 -0.04 2.12 2.15 2zr3A1 VAL 428 HG13 0.14 -0.00 -0.30 -0.04 0.97 0.77 2zr3A1 VAL 428 HG23 0.08 0.05 -0.13 -0.04 0.95 0.91 2zr3A1 ARG 429 H 0.16 0.62 0.19 -0.55 8.46 8.88 2zr3A1 ARG 429 HA 0.14 -0.01 0.84 -0.75 4.34 4.55 2zr3A1 ARG 429 HB2 0.14 0.03 -0.03 -0.04 1.90 2.00 2zr3A1 ARG 429 HB3 0.17 -0.02 0.08 -0.04 1.80 1.98 2zr3A1 ARG 429 HG2 0.14 -0.04 0.02 -0.04 1.67 1.74 2zr3A1 ARG 429 HG3 0.19 0.10 0.07 -0.04 1.67 1.98 2zr3A1 ARG 429 HD2 0.12 -0.03 -0.07 -0.04 3.22 3.19 2zr3A1 ARG 429 HD3 0.14 -0.01 -0.03 -0.04 3.22 3.28 2zr3A1 ILE 430 H 0.26 0.51 0.17 -0.55 8.25 8.64 2zr3A1 ILE 430 HA 0.06 0.14 0.57 -0.75 4.18 4.20 2zr3A1 ILE 430 HB 0.39 0.01 -0.19 -0.04 1.89 2.06 2zr3A1 ILE 430 HG12 0.41 -0.03 -0.23 -0.04 1.49 1.59 2zr3A1 ILE 430 HG13 0.21 0.02 -0.15 -0.04 1.21 1.24 2zr3A1 ILE 430 HG23 0.22 0.03 -0.29 -0.04 0.93 0.85 2zr3A1 ILE 430 HD13 0.26 -0.05 -0.42 -0.04 0.88 0.63 2zr3A1 PRO 431 HA -0.26 0.06 0.41 -0.51 4.44 4.14 2zr3A1 PRO 431 HB2 -0.24 -0.18 0.06 -0.04 2.28 1.87 2zr3A1 PRO 431 HB3 -0.17 0.15 0.08 -0.04 2.02 2.03 2zr3A1 PRO 431 HG2 -0.11 0.02 0.12 -0.04 2.03 2.01 2zr3A1 PRO 431 HG3 -0.52 0.22 0.07 -0.04 2.03 1.77 2zr3A1 PRO 431 HD2 -0.08 -0.02 0.15 -0.04 3.68 3.69 2zr3A1 PRO 431 HD3 -0.19 0.26 0.25 -0.04 3.65 3.92 2zr3A1 LYS 432 H -0.55 0.17 0.18 -0.55 8.42 7.66 2zr3A1 LYS 432 HA -3.32 0.10 0.35 -0.75 4.32 0.70 2zr3A1 LYS 432 HB2 -0.57 0.00 0.12 -0.04 1.87 1.38 2zr3A1 LYS 432 HB3 -1.02 -0.01 0.07 -0.04 1.79 0.79 2zr3A1 LYS 432 HG2 -1.62 0.04 0.09 -0.04 1.46 -0.06 2zr3A1 LYS 432 HG3 -0.52 0.02 0.15 -0.04 1.46 1.06 2zr3A1 LYS 432 HD2 -0.25 -0.00 0.04 -0.04 1.69 1.43 2zr3A1 LYS 432 HD3 -0.26 -0.02 0.03 -0.04 1.68 1.40 2zr3A1 LYS 432 HE2 -0.07 0.03 0.04 -0.04 2.99 2.94 2zr3A1 LYS 432 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2zr3A1 VAL 433 H -0.41 0.17 -0.23 -0.55 8.24 7.22 2zr3A1 VAL 433 HA -0.23 0.02 0.30 -0.75 4.13 3.46 2zr3A1 VAL 433 HB -0.46 0.01 -0.09 -0.04 2.12 1.54 2zr3A1 VAL 433 HG13 -0.38 -0.01 -0.09 -0.04 0.97 0.45 2zr3A1 VAL 433 HG23 -0.18 -0.02 0.08 -0.04 0.95 0.78 2zr3A1 LEU 434 H -0.30 0.35 -0.36 -0.55 8.37 7.51 2zr3A1 LEU 434 HA 0.10 0.07 0.53 -0.75 4.35 4.30 2zr3A1 LEU 434 HB2 -0.05 0.18 -0.05 -0.04 1.64 1.68 2zr3A1 LEU 434 HB3 -0.00 -0.09 0.04 -0.04 1.64 1.54 2zr3A1 LEU 434 HG -0.36 -0.01 -0.08 -0.04 1.64 1.15 2zr3A1 LEU 434 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 2zr3A1 LEU 434 HD23 -0.35 -0.01 -0.15 -0.04 0.89 0.35 2zr3A1 TRP 435 H -0.07 0.68 -0.27 -0.55 7.97 7.76 2zr3A1 TRP 435 HA -0.14 0.09 0.37 -0.75 4.62 4.18 2zr3A1 TRP 435 HB2 -0.07 0.08 0.13 -0.04 3.23 3.33 2zr3A1 TRP 435 HB3 -0.07 -0.02 -0.01 -0.04 3.23 3.08 2zr3A1 TRP 435 HD1 -0.08 -0.09 -0.22 -0.04 7.22 6.79 2zr3A1 TRP 435 HE1 -0.02 0.34 -0.07 -0.04 10.20 10.40 2zr3A1 TRP 435 HE3 -0.03 -0.01 0.02 -0.04 7.59 7.53 2zr3A1 TRP 435 HZ2 0.00 0.07 0.03 -0.04 7.44 7.50 2zr3A1 TRP 435 HZ3 -0.00 -0.03 0.01 -0.04 7.13 7.06 2zr3A1 TRP 435 HH2 0.01 -0.04 0.02 -0.04 7.19 7.14 2zr3A1 LYS 436 H 0.02 0.25 -0.18 -0.55 8.42 7.96 2zr3A1 LYS 436 HA -0.05 0.06 0.34 -0.75 4.32 3.92 2zr3A1 LYS 436 HB2 -0.28 -0.00 0.04 -0.04 1.87 1.58 2zr3A1 LYS 436 HB3 -0.11 -0.02 0.07 -0.04 1.79 1.69 2zr3A1 LYS 436 HG2 -0.18 0.13 0.07 -0.04 1.46 1.44 2zr3A1 LYS 436 HG3 -1.03 -0.00 -0.09 -0.04 1.46 0.29 2zr3A1 LYS 436 HD2 -0.32 -0.03 -0.03 -0.04 1.69 1.27 2zr3A1 LYS 436 HD3 -0.13 -0.03 0.01 -0.04 1.68 1.48 2zr3A1 LYS 436 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2zr3A1 LYS 436 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2zr3A1 TYR 437 H 0.08 0.20 -0.54 -0.55 8.29 7.47 2zr3A1 TYR 437 HA -0.01 0.16 0.76 -0.75 4.56 4.71 2zr3A1 TYR 437 HB2 -0.04 0.06 0.08 -0.04 3.06 3.12 2zr3A1 TYR 437 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 2zr3A1 TYR 437 HD2 -0.02 -0.01 0.01 -0.04 7.15 7.10 2zr3A1 TYR 437 HE2 0.05 0.04 -0.09 -0.04 6.85 6.81 2zr3A1 THR 438 H -0.01 0.54 0.06 -0.55 8.28 8.32 2zr3A1 THR 438 HA -0.21 0.06 0.52 -0.75 4.39 4.01 2zr3A1 THR 438 HB -1.96 -0.14 -0.11 -0.04 4.32 2.07 2zr3A1 THR 438 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.97 2zr3A1 GLY 439 H -0.19 0.56 -0.01 -0.55 8.43 8.25 2zr3A1 GLY 439 HA2 -0.11 0.03 0.32 -0.51 4.01 3.74 2zr3A1 GLY 439 HA3 -0.12 0.08 0.77 -0.51 4.01 4.23 2zr3A1 PHE 440 H -0.42 0.22 -0.24 -0.55 8.34 7.34 2zr3A1 PHE 440 HA -0.13 0.02 0.41 -0.75 4.62 4.17 2zr3A1 PHE 440 HB2 -0.06 0.04 0.15 -0.04 3.15 3.24 2zr3A1 PHE 440 HB3 -0.04 -0.01 0.13 -0.04 3.06 3.09 2zr3A1 PHE 440 HD2 0.00 -0.01 -0.19 -0.04 7.28 7.04 2zr3A1 PHE 440 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 2zr3A1 PHE 440 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 2zr3A1 LYS 441 H -0.06 0.06 0.20 -0.55 8.42 8.07 2zr3A1 LYS 441 HA -0.50 0.28 0.93 -0.75 4.32 4.27 2zr3A1 LYS 441 HB2 -0.38 -0.05 0.07 -0.04 1.87 1.47 2zr3A1 LYS 441 HB3 -0.68 0.02 0.12 -0.04 1.79 1.20 2zr3A1 LYS 441 HG2 -1.83 0.11 -0.10 -0.04 1.46 -0.40 2zr3A1 LYS 441 HG3 -0.68 -0.01 -0.04 -0.04 1.46 0.69 2zr3A1 LYS 441 HD2 -0.82 -0.04 0.00 -0.04 1.69 0.79 2zr3A1 LYS 441 HD3 -3.37 0.01 0.01 -0.04 1.68 -1.71 2zr3A1 LYS 441 HE2 -0.50 -0.03 -0.01 -0.04 2.99 2.41 2zr3A1 LYS 441 HE3 -0.78 0.03 -0.02 -0.04 2.99 2.19 2zr3A1 GLU 442 H 0.12 0.19 0.17 -0.55 8.60 8.54 2zr3A1 GLU 442 HA 0.14 0.18 0.72 -0.75 4.29 4.57 2zr3A1 GLU 442 HB2 0.04 0.02 -0.10 -0.04 2.09 2.01 2zr3A1 GLU 442 HB3 0.07 0.09 -0.07 -0.04 1.99 2.04 2zr3A1 GLU 442 HG2 -0.02 -0.03 -0.19 -0.04 2.34 2.06 2zr3A1 GLU 442 HG3 -0.00 -0.06 -0.10 -0.04 2.34 2.14 2zr3A1 ILE 443 H 0.03 0.71 0.23 -0.55 8.25 8.67 2zr3A1 ILE 443 HA -0.15 0.12 0.99 -0.75 4.18 4.38 2zr3A1 ILE 443 HB -0.03 0.01 0.16 -0.04 1.89 1.99 2zr3A1 ILE 443 HG12 -0.52 -0.02 -0.09 -0.04 1.49 0.82 2zr3A1 ILE 443 HG13 -0.05 -0.05 -0.47 -0.04 1.21 0.60 2zr3A1 ILE 443 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.69 2zr3A1 ILE 443 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2zr3A1 VAL 444 H -0.07 0.11 0.06 -0.55 8.24 7.79 2zr3A1 VAL 444 HA -0.03 0.06 0.64 -0.75 4.13 4.06 2zr3A1 VAL 444 HB -0.03 0.04 0.06 -0.04 2.12 2.14 2zr3A1 VAL 444 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 2zr3A1 VAL 444 HG23 -0.04 0.07 -0.22 -0.04 0.95 0.72 2zr3A1 PRO 445 HA -0.03 0.08 0.61 -0.51 4.44 4.58 2zr3A1 PRO 445 HB2 -0.03 0.15 0.07 -0.04 2.28 2.44 2zr3A1 PRO 445 HB3 -0.02 -0.07 -0.09 -0.04 2.02 1.79 2zr3A1 PRO 445 HG2 -0.03 0.08 0.00 -0.04 2.03 2.04 2zr3A1 PRO 445 HG3 -0.04 0.15 0.05 -0.04 2.03 2.15 2zr3A1 PRO 445 HD2 -0.03 -0.03 0.14 -0.04 3.68 3.72 2zr3A1 PRO 445 HD3 -0.03 0.08 -0.05 -0.04 3.65 3.62 2zr3A1 VAL 446 H -0.03 0.30 0.22 -0.55 8.24 8.18 2zr3A1 VAL 446 HA -0.03 0.03 0.36 -0.75 4.13 3.73 2zr3A1 VAL 446 HB -0.02 -0.11 0.09 -0.04 2.12 2.03 2zr3A1 VAL 446 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.89 2zr3A1 VAL 446 HG23 -0.02 0.06 -0.02 -0.04 0.95 0.93 2zr3A1 GLU 447 H -0.02 0.02 0.15 -0.55 8.60 8.20 2zr3A1 GLU 447 HA -0.02 -0.07 0.34 -0.75 4.29 3.79 2zr3A1 GLU 447 HB2 -0.02 0.55 0.33 -0.04 2.09 2.90 2zr3A1 GLU 447 HB3 -0.02 -0.05 0.30 -0.04 1.99 2.17 2zr3A1 GLU 447 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.28 2zr3A1 GLU 447 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 2zr3A1 LYS 448 H -0.02 0.06 0.04 -0.55 8.42 7.94 2zr3A1 LYS 448 HA -0.02 0.01 0.12 -0.75 4.32 3.67 2zr3A1 LYS 448 HB2 -0.03 0.38 0.60 -0.04 1.87 2.79 2zr3A1 LYS 448 HB3 -0.03 0.10 -0.01 -0.04 1.79 1.81 2zr3A1 LYS 448 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 2zr3A1 LYS 448 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.39 2zr3A1 LYS 448 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 2zr3A1 LYS 448 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2zr3A1 LYS 448 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2zr3A1 LYS 448 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91