============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 4 0.840 14.556 5.991 20.710 -99.200 -91.000 TRP 6 1.040 17.427 -0.277 19.923 -99.200 -91.000 TRP6 6 1.020 17.382 -1.209 22.112 -99.200 -91.000 TYR 10 0.840 22.484 0.901 23.215 -99.200 -91.000 TRP 12 1.040 21.889 -8.545 19.220 -99.200 -91.000 TRP6 12 1.020 23.312 -9.365 17.511 -99.200 -91.000 HIS 34 0.900 13.487 -14.384 28.241 -99.200 -91.000 HIS 35 0.900 20.227 -11.823 35.136 -99.200 -91.000 HIS 38 0.900 16.619 -11.789 27.705 -99.200 -91.000 PHE 45 1.000 11.470 3.056 26.740 -99.200 -91.000 HIS 46 0.900 14.152 0.623 19.205 -99.200 -91.000 HIS 57 0.900 5.216 12.563 16.147 -99.200 -91.000 HIS 75 0.900 33.653 4.190 35.415 -99.200 -91.000 HIS 79 0.900 35.416 -0.674 35.831 -99.200 -91.000 TYR 133 0.840 14.517 7.554 27.825 -99.200 -91.000 HIS 141 0.900 21.395 3.308 39.410 -99.200 -91.000 HIS 142 0.900 23.164 -0.014 41.350 -99.200 -91.000 HIS 145 0.900 37.796 7.084 39.339 -99.200 -91.000 PHE 151 1.000 21.461 -6.731 37.364 -99.200 -91.000 PHE 154 1.000 33.476 0.926 30.830 -99.200 -91.000 TYR 163 0.840 31.754 15.039 24.914 -99.200 -91.000 TRP 178 1.040 13.048 8.538 36.981 -99.200 -91.000 TRP6 178 1.020 12.397 10.626 36.072 -99.200 -91.000 HIS 181 0.900 17.190 -1.422 42.245 -99.200 -91.000 HIS 182 0.900 23.057 5.288 46.966 -99.200 -91.000 TRP 190 1.040 30.036 12.656 38.894 -99.200 -91.000 TRP6 190 1.020 31.680 13.744 37.554 -99.200 -91.000 TRP 191 1.040 32.495 11.265 48.948 -99.200 -91.000 TRP6 191 1.020 30.291 10.840 49.721 -99.200 -91.000 HIS 202 0.900 18.347 6.044 47.454 -99.200 -91.000 HIS 204 0.900 17.041 3.466 54.147 -99.200 -91.000 PHE 207 1.000 22.788 -4.028 44.381 -99.200 -91.000 TYR 213 0.840 21.964 4.241 55.846 -99.200 -91.000 HIS 223 0.900 29.343 18.436 53.683 -99.200 -91.000 TYR 225 0.840 27.533 21.770 46.064 -99.200 -91.000 TYR 240 0.840 9.411 7.247 43.621 -99.200 -91.000 HIS 242 0.900 5.408 16.021 49.941 -99.200 -91.000 TYR 255 0.840 24.777 22.114 40.906 -99.200 -91.000 PHE 266 1.000 11.093 4.419 32.614 -99.200 -91.000 PHE 284 1.000 8.310 5.434 36.585 -99.200 -91.000 PHE 305 1.000 14.018 12.558 30.740 -99.200 -91.000 TYR 311 0.840 15.871 -4.681 36.527 -99.200 -91.000 HIS 314 0.900 4.813 -9.321 31.526 -99.200 -91.000 TYR 315 0.840 2.875 -0.243 34.031 -99.200 -91.000 PHE 318 1.000 1.992 -0.250 27.175 -99.200 -91.000 TYR 337 0.840 -0.263 -3.674 31.550 -99.200 -91.000 HIS 338 0.900 -4.748 5.460 34.731 -99.200 -91.000 PHE 340 1.000 -4.202 -5.522 37.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zz3D1 ALA 2 HA 0.05 -0.05 0.24 -0.75 4.34 3.82 1zz3D1 ALA 2 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1zz3D1 ILE 3 H 0.07 0.20 0.13 -0.55 8.25 8.10 1zz3D1 ILE 3 HA 0.09 0.24 0.96 -0.75 4.18 4.72 1zz3D1 ILE 3 HB 0.08 0.03 0.16 -0.04 1.89 2.12 1zz3D1 ILE 3 HG12 0.07 0.00 -0.10 -0.04 1.49 1.42 1zz3D1 ILE 3 HG13 0.07 0.02 -0.29 -0.04 1.21 0.97 1zz3D1 ILE 3 HG23 0.13 -0.02 -0.19 -0.04 0.93 0.81 1zz3D1 ILE 3 HD13 0.09 0.02 -0.12 -0.04 0.88 0.83 1zz3D1 GLY 4 H 0.11 0.67 0.44 -0.55 8.43 9.10 1zz3D1 GLY 4 HA2 0.11 0.29 0.56 -0.51 4.01 4.46 1zz3D1 GLY 4 HA3 0.10 -0.02 0.35 -0.51 4.01 3.93 1zz3D1 TYR 5 H 0.19 0.50 0.27 -0.55 8.29 8.70 1zz3D1 TYR 5 HA 0.14 0.27 0.75 -0.75 4.56 4.97 1zz3D1 TYR 5 HB2 0.08 0.10 -0.12 -0.04 3.06 3.09 1zz3D1 TYR 5 HB3 0.08 -0.01 -0.07 -0.04 2.98 2.93 1zz3D1 TYR 5 HD2 0.10 0.03 -0.05 -0.04 7.15 7.19 1zz3D1 TYR 5 HE2 0.03 -0.05 -0.11 -0.04 6.85 6.68 1zz3D1 VAL 6 H -0.18 0.44 0.36 -0.55 8.24 8.31 1zz3D1 VAL 6 HA -0.10 0.34 1.12 -0.75 4.13 4.74 1zz3D1 VAL 6 HB -0.00 -0.19 0.15 -0.04 2.12 2.04 1zz3D1 VAL 6 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.81 1zz3D1 VAL 6 HG23 -0.00 0.09 -0.15 -0.04 0.95 0.85 1zz3D1 TRP 7 H -0.08 0.37 0.16 -0.55 7.97 7.88 1zz3D1 TRP 7 HA -0.08 0.20 0.56 -0.75 4.62 4.55 1zz3D1 TRP 7 HB2 -0.39 0.06 0.01 -0.04 3.23 2.87 1zz3D1 TRP 7 HB3 -0.36 0.01 0.03 -0.04 3.23 2.86 1zz3D1 TRP 7 HD1 -0.54 -0.01 -0.25 -0.04 7.22 6.37 1zz3D1 TRP 7 HE1 -0.21 -0.03 -0.17 -0.04 10.20 9.75 1zz3D1 TRP 7 HE3 -0.00 0.18 0.14 -0.04 7.59 7.86 1zz3D1 TRP 7 HZ2 0.05 -0.02 -0.04 -0.04 7.44 7.39 1zz3D1 TRP 7 HZ3 0.08 0.04 -0.20 -0.04 7.13 7.01 1zz3D1 TRP 7 HH2 0.11 0.00 -0.28 -0.04 7.19 6.98 1zz3D1 ASN 8 H -1.77 0.26 0.12 -0.55 8.53 6.60 1zz3D1 ASN 8 HA -0.67 0.23 0.93 -0.75 4.76 4.49 1zz3D1 ASN 8 HB2 -0.96 0.06 -0.00 -0.04 2.88 1.94 1zz3D1 ASN 8 HB3 -1.98 -0.05 0.09 -0.04 2.79 0.80 1zz3D1 ASN 8 HD21 -0.34 0.04 0.02 -0.04 7.03 6.72 1zz3D1 ASN 8 HD22 -0.38 0.04 0.05 -0.04 7.74 7.41 1zz3D1 THR 9 H -0.51 0.24 0.12 -0.55 8.28 7.58 1zz3D1 THR 9 HA -0.23 0.10 0.35 -0.75 4.39 3.85 1zz3D1 THR 9 HB -0.53 -0.02 0.08 -0.04 4.32 3.81 1zz3D1 THR 9 HG23 -0.39 0.02 -0.07 -0.04 1.22 0.74 1zz3D1 LEU 10 H -0.69 0.07 -0.32 -0.55 8.37 6.89 1zz3D1 LEU 10 HA -0.68 0.11 0.30 -0.75 4.35 3.33 1zz3D1 LEU 10 HB2 -0.38 0.01 -0.03 -0.04 1.64 1.20 1zz3D1 LEU 10 HB3 -0.21 0.01 0.00 -0.04 1.64 1.40 1zz3D1 LEU 10 HG -0.55 -0.05 -0.01 -0.04 1.64 0.99 1zz3D1 LEU 10 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.61 1zz3D1 LEU 10 HD23 -0.82 0.02 -0.06 -0.04 0.89 -0.02 1zz3D1 TYR 11 H -0.83 0.31 -0.24 -0.55 8.29 6.99 1zz3D1 TYR 11 HA -0.27 0.19 0.60 -0.75 4.56 4.32 1zz3D1 TYR 11 HB2 -1.83 0.09 0.08 -0.04 3.06 1.35 1zz3D1 TYR 11 HB3 -0.50 0.00 0.02 -0.04 2.98 2.45 1zz3D1 TYR 11 HD2 -0.56 0.17 0.12 -0.04 7.15 6.83 1zz3D1 TYR 11 HE2 -0.22 0.01 -0.37 -0.04 6.85 6.24 1zz3D1 GLY 12 H -0.18 0.40 -0.27 -0.55 8.43 7.84 1zz3D1 GLY 12 HA2 0.37 0.07 0.58 -0.51 4.01 4.53 1zz3D1 GLY 12 HA3 0.50 0.01 0.30 -0.51 4.01 4.31 1zz3D1 TRP 13 H 0.22 0.45 -0.42 -0.55 7.97 7.68 1zz3D1 TRP 13 HA -0.02 0.19 0.74 -0.75 4.62 4.78 1zz3D1 TRP 13 HB2 -0.06 0.02 0.09 -0.04 3.23 3.25 1zz3D1 TRP 13 HB3 -0.04 -0.05 0.11 -0.04 3.23 3.22 1zz3D1 TRP 13 HD1 0.04 -0.07 -0.56 -0.04 7.22 6.59 1zz3D1 TRP 13 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.11 1zz3D1 TRP 13 HE3 -0.03 -0.00 -0.02 -0.04 7.59 7.49 1zz3D1 TRP 13 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 1zz3D1 TRP 13 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.04 1zz3D1 TRP 13 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 1zz3D1 VAL 14 H 0.11 0.20 -0.22 -0.55 8.24 7.78 1zz3D1 VAL 14 HA 0.03 -0.05 0.43 -0.75 4.13 3.79 1zz3D1 VAL 14 HB -0.02 0.02 0.06 -0.04 2.12 2.15 1zz3D1 VAL 14 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.67 1zz3D1 VAL 14 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 1zz3D1 ASP 15 H -0.03 0.06 0.18 -0.55 8.40 8.06 1zz3D1 ASP 15 HA -0.11 0.16 0.79 -0.75 4.63 4.72 1zz3D1 ASP 15 HB2 -0.04 0.11 0.13 -0.04 2.71 2.87 1zz3D1 ASP 15 HB3 -0.05 -0.06 0.15 -0.04 2.70 2.70 1zz3D1 THR 16 H -0.18 0.28 0.15 -0.55 8.28 7.97 1zz3D1 THR 16 HA -0.26 0.14 0.58 -0.75 4.39 4.09 1zz3D1 THR 16 HB -0.69 -0.07 0.00 -0.04 4.32 3.52 1zz3D1 THR 16 HG23 -0.25 0.05 -0.26 -0.04 1.22 0.72 1zz3D1 GLY 17 H -0.09 0.04 -0.19 -0.55 8.43 7.64 1zz3D1 GLY 17 HA2 -0.04 0.05 0.21 -0.51 4.01 3.72 1zz3D1 GLY 17 HA3 -0.04 0.01 0.33 -0.51 4.01 3.80 1zz3D1 THR 18 H 0.02 0.02 0.18 -0.55 8.28 7.95 1zz3D1 THR 18 HA 0.03 0.42 0.98 -0.75 4.39 5.06 1zz3D1 THR 18 HB 0.01 -0.02 0.18 -0.04 4.32 4.46 1zz3D1 THR 18 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 1zz3D1 GLY 19 H 0.09 0.06 0.01 -0.55 8.43 8.04 1zz3D1 GLY 19 HA2 0.05 0.15 0.60 -0.51 4.01 4.30 1zz3D1 GLY 19 HA3 0.09 0.13 0.32 -0.51 4.01 4.05 1zz3D1 SER 20 H -0.00 0.17 0.07 -0.55 8.46 8.15 1zz3D1 SER 20 HA -0.11 0.16 0.76 -0.75 4.49 4.55 1zz3D1 SER 20 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 1zz3D1 SER 20 HB3 -0.08 -0.00 0.04 -0.04 3.93 3.85 1zz3D1 LEU 21 H -0.04 0.34 -0.03 -0.55 8.37 8.08 1zz3D1 LEU 21 HA -0.25 0.06 0.71 -0.75 4.35 4.12 1zz3D1 LEU 21 HB2 -0.11 0.06 -0.23 -0.04 1.64 1.32 1zz3D1 LEU 21 HB3 -0.03 -0.12 0.12 -0.04 1.64 1.57 1zz3D1 LEU 21 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 1zz3D1 LEU 21 HD13 0.07 0.00 0.06 -0.04 0.93 1.02 1zz3D1 LEU 21 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.80 1zz3D1 ALA 22 H 0.02 0.10 0.15 -0.55 8.40 8.13 1zz3D1 ALA 22 HA 0.09 0.35 0.90 -0.75 4.34 4.92 1zz3D1 ALA 22 HB3 0.03 -0.00 0.15 -0.04 1.41 1.55 1zz3D1 ALA 23 H 0.05 0.16 0.14 -0.55 8.40 8.20 1zz3D1 ALA 23 HA 0.06 -0.06 0.44 -0.75 4.34 4.03 1zz3D1 ALA 23 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 1zz3D1 ALA 24 H 0.03 -0.00 0.05 -0.55 8.40 7.93 1zz3D1 ALA 24 HA 0.02 0.12 0.52 -0.75 4.34 4.24 1zz3D1 ALA 24 HB3 0.02 0.06 -0.04 -0.04 1.41 1.40 1zz3D1 ASN 25 H 0.01 0.48 0.13 -0.55 8.53 8.60 1zz3D1 ASN 25 HA 0.01 0.10 0.74 -0.75 4.76 4.85 1zz3D1 ASN 25 HB2 0.01 0.18 -0.26 -0.04 2.88 2.77 1zz3D1 ASN 25 HB3 0.01 -0.03 0.07 -0.04 2.79 2.80 1zz3D1 ASN 25 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1zz3D1 ASN 25 HD22 0.01 0.10 0.02 -0.04 7.74 7.83 1zz3D1 LEU 26 H 0.01 0.20 0.12 -0.55 8.37 8.14 1zz3D1 LEU 26 HA 0.01 0.14 0.27 -0.75 4.35 4.02 1zz3D1 LEU 26 HB2 0.01 0.03 0.07 -0.04 1.64 1.70 1zz3D1 LEU 26 HB3 0.00 0.00 0.11 -0.04 1.64 1.71 1zz3D1 LEU 26 HG 0.00 0.03 -0.07 -0.04 1.64 1.56 1zz3D1 LEU 26 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1zz3D1 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1zz3D1 THR 27 H 0.01 0.05 -0.05 -0.55 8.28 7.74 1zz3D1 THR 27 HA 0.00 0.17 0.39 -0.75 4.39 4.20 1zz3D1 THR 27 HB 0.00 0.07 0.05 -0.04 4.32 4.41 1zz3D1 THR 27 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1zz3D1 ALA 28 H 0.01 0.00 -0.30 -0.55 8.40 7.56 1zz3D1 ALA 28 HA 0.01 0.13 0.53 -0.75 4.34 4.24 1zz3D1 ALA 28 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1zz3D1 ARG 29 H 0.01 0.25 -0.75 -0.55 8.46 7.42 1zz3D1 ARG 29 HA 0.01 0.02 0.23 -0.75 4.34 3.85 1zz3D1 ARG 29 HB2 0.01 0.13 0.09 -0.04 1.90 2.09 1zz3D1 ARG 29 HB3 0.01 -0.08 0.20 -0.04 1.80 1.89 1zz3D1 ARG 29 HG2 0.01 0.12 -0.18 -0.04 1.67 1.57 1zz3D1 ARG 29 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.56 1zz3D1 ARG 29 HD2 0.01 -0.08 0.05 -0.04 3.22 3.15 1zz3D1 ARG 29 HD3 0.01 0.27 0.13 -0.04 3.22 3.59 1zz3D1 MET 30 H 0.01 0.33 -0.19 -0.55 8.47 8.06 1zz3D1 MET 30 HA 0.01 0.13 0.79 -0.75 4.52 4.70 1zz3D1 MET 30 HB2 0.01 -0.09 0.19 -0.04 2.15 2.22 1zz3D1 MET 30 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 1zz3D1 MET 30 HG2 0.01 0.05 0.01 -0.04 2.63 2.66 1zz3D1 MET 30 HG3 0.01 0.07 -0.12 -0.04 2.56 2.48 1zz3D1 MET 30 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1zz3D1 GLN 31 H 0.01 0.22 0.05 -0.55 8.47 8.20 1zz3D1 GLN 31 HA 0.01 0.03 0.29 -0.75 4.36 3.93 1zz3D1 GLN 31 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 1zz3D1 GLN 31 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1zz3D1 GLN 31 HG2 0.01 0.39 -0.12 -0.04 2.40 2.64 1zz3D1 GLN 31 HG3 0.01 -0.07 0.05 -0.04 2.39 2.34 1zz3D1 GLN 31 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 1zz3D1 GLN 31 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1zz3D1 PRO 32 HA 0.02 0.18 0.53 -0.51 4.44 4.66 1zz3D1 PRO 32 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 1zz3D1 PRO 32 HB3 0.01 0.01 0.13 -0.04 2.02 2.14 1zz3D1 PRO 32 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1zz3D1 PRO 32 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 1zz3D1 PRO 32 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1zz3D1 PRO 32 HD3 0.01 0.08 0.19 -0.04 3.65 3.88 1zz3D1 ILE 33 H 0.03 0.69 0.24 -0.55 8.25 8.67 1zz3D1 ILE 33 HA 0.03 0.10 0.68 -0.75 4.18 4.23 1zz3D1 ILE 33 HB 0.03 0.12 -0.29 -0.04 1.89 1.70 1zz3D1 ILE 33 HG12 0.07 -0.21 -0.04 -0.04 1.49 1.27 1zz3D1 ILE 33 HG13 0.04 -0.02 0.10 -0.04 1.21 1.30 1zz3D1 ILE 33 HG23 0.04 -0.03 -0.47 -0.04 0.93 0.43 1zz3D1 ILE 33 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1zz3D1 SER 34 H 0.06 0.13 0.10 -0.55 8.46 8.20 1zz3D1 SER 34 HA -0.01 0.11 0.46 -0.75 4.49 4.30 1zz3D1 SER 34 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1zz3D1 SER 34 HB3 0.04 0.00 0.09 -0.04 3.93 4.03 1zz3D1 HIS 35 H 0.15 0.07 -0.16 -0.55 8.41 7.93 1zz3D1 HIS 35 HA 0.10 0.15 0.94 -0.75 4.63 5.07 1zz3D1 HIS 35 HB2 -0.05 -0.04 0.13 -0.04 3.26 3.26 1zz3D1 HIS 35 HB3 -0.06 0.09 0.05 -0.04 3.20 3.23 1zz3D1 HIS 35 HD2 -0.75 -0.06 0.00 -0.04 6.97 6.12 1zz3D1 HIS 35 HE1 -0.13 0.01 -0.05 -0.04 7.75 7.54 1zz3D1 HIS 36 H 0.24 0.19 -0.07 -0.55 8.41 8.23 1zz3D1 HIS 36 HA 0.03 0.19 0.60 -0.75 4.63 4.70 1zz3D1 HIS 36 HB2 0.00 0.17 -0.09 -0.04 3.26 3.31 1zz3D1 HIS 36 HB3 0.01 -0.17 -0.08 -0.04 3.20 2.92 1zz3D1 HIS 36 HD2 -0.02 -0.08 -0.47 -0.04 6.97 6.35 1zz3D1 HIS 36 HE1 -0.63 -0.02 0.04 -0.04 7.75 7.09 1zz3D1 LEU 37 H -0.53 0.71 0.29 -0.55 8.37 8.30 1zz3D1 LEU 37 HA 0.03 0.08 0.46 -0.75 4.35 4.16 1zz3D1 LEU 37 HB2 -0.31 0.06 0.26 -0.04 1.64 1.61 1zz3D1 LEU 37 HB3 -0.18 -0.10 0.05 -0.04 1.64 1.37 1zz3D1 LEU 37 HG -0.11 0.05 0.17 -0.04 1.64 1.71 1zz3D1 LEU 37 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 1zz3D1 LEU 37 HD23 0.00 -0.02 0.08 -0.04 0.89 0.91 1zz3D1 ALA 38 H 0.53 0.10 -0.34 -0.55 8.40 8.14 1zz3D1 ALA 38 HA 0.39 0.12 0.47 -0.75 4.34 4.56 1zz3D1 ALA 38 HB3 -0.54 -0.00 0.04 -0.04 1.41 0.87 1zz3D1 HIS 39 H 0.29 0.52 -0.54 -0.55 8.41 8.14 1zz3D1 HIS 39 HA 0.03 0.05 0.29 -0.75 4.63 4.26 1zz3D1 HIS 39 HB2 0.15 0.19 0.12 -0.04 3.26 3.68 1zz3D1 HIS 39 HB3 0.22 -0.09 0.06 -0.04 3.20 3.35 1zz3D1 HIS 39 HD2 -0.18 0.07 0.22 -0.04 6.97 7.03 1zz3D1 HIS 39 HE1 0.03 0.03 0.03 -0.04 7.75 7.80 1zz3D1 PRO 40 HA 0.13 0.08 0.44 -0.51 4.44 4.58 1zz3D1 PRO 40 HB2 0.18 -0.02 0.10 -0.04 2.28 2.50 1zz3D1 PRO 40 HB3 0.06 0.08 0.15 -0.04 2.02 2.27 1zz3D1 PRO 40 HG2 -0.19 0.01 0.08 -0.04 2.03 1.89 1zz3D1 PRO 40 HG3 -0.12 0.21 -0.04 -0.04 2.03 2.04 1zz3D1 PRO 40 HD2 -1.13 0.01 0.26 -0.04 3.68 2.78 1zz3D1 PRO 40 HD3 -0.25 0.15 0.17 -0.04 3.65 3.68 1zz3D1 ASP 41 H 0.79 0.12 -0.44 -0.55 8.40 8.32 1zz3D1 ASP 41 HA 0.26 0.06 0.33 -0.75 4.63 4.53 1zz3D1 ASP 41 HB2 0.32 0.02 0.01 -0.04 2.71 3.02 1zz3D1 ASP 41 HB3 0.14 0.00 -0.07 -0.04 2.70 2.73 1zz3D1 THR 42 H 0.21 0.39 -0.26 -0.55 8.28 8.08 1zz3D1 THR 42 HA 0.05 0.02 0.41 -0.75 4.39 4.12 1zz3D1 THR 42 HB 0.11 0.12 0.00 -0.04 4.32 4.51 1zz3D1 THR 42 HG23 0.03 -0.03 -0.49 -0.04 1.22 0.69 1zz3D1 LYS 43 H 0.18 0.26 -0.16 -0.55 8.42 8.13 1zz3D1 LYS 43 HA 0.25 0.00 0.47 -0.75 4.32 4.28 1zz3D1 LYS 43 HB2 0.29 0.12 0.09 -0.04 1.87 2.33 1zz3D1 LYS 43 HB3 0.39 0.03 -0.04 -0.04 1.79 2.13 1zz3D1 LYS 43 HG2 0.25 -0.03 -0.03 -0.04 1.46 1.61 1zz3D1 LYS 43 HG3 0.15 -0.07 -0.06 -0.04 1.46 1.43 1zz3D1 LYS 43 HD2 0.14 0.00 0.03 -0.04 1.69 1.81 1zz3D1 LYS 43 HD3 0.14 0.19 0.02 -0.04 1.68 1.99 1zz3D1 LYS 43 HE2 0.07 0.09 0.03 -0.04 2.99 3.13 1zz3D1 LYS 43 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1zz3D1 ARG 44 H 0.23 0.55 -0.11 -0.55 8.46 8.58 1zz3D1 ARG 44 HA -0.43 0.01 0.37 -0.75 4.34 3.54 1zz3D1 ARG 44 HB2 0.38 0.05 0.07 -0.04 1.90 2.36 1zz3D1 ARG 44 HB3 0.17 0.05 0.09 -0.04 1.80 2.07 1zz3D1 ARG 44 HG2 0.05 -0.02 -0.15 -0.04 1.67 1.51 1zz3D1 ARG 44 HG3 0.12 -0.04 0.04 -0.04 1.67 1.75 1zz3D1 ARG 44 HD2 0.23 -0.01 -0.03 -0.04 3.22 3.36 1zz3D1 ARG 44 HD3 0.39 0.01 0.00 -0.04 3.22 3.58 1zz3D1 ARG 45 H 0.05 0.64 -0.24 -0.55 8.46 8.35 1zz3D1 ARG 45 HA -0.05 -0.00 0.48 -0.75 4.34 4.02 1zz3D1 ARG 45 HB2 0.00 0.17 0.18 -0.04 1.90 2.22 1zz3D1 ARG 45 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.71 1zz3D1 ARG 45 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1zz3D1 ARG 45 HG3 0.03 0.09 0.07 -0.04 1.67 1.82 1zz3D1 ARG 45 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.03 1zz3D1 ARG 45 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1zz3D1 PHE 46 H 0.09 0.38 -0.27 -0.55 8.34 8.00 1zz3D1 PHE 46 HA -0.24 -0.03 0.57 -0.75 4.62 4.18 1zz3D1 PHE 46 HB2 -0.12 -0.06 -0.01 -0.04 3.15 2.93 1zz3D1 PHE 46 HB3 -0.06 0.24 0.17 -0.04 3.06 3.37 1zz3D1 PHE 46 HD2 -0.07 -0.01 -0.00 -0.04 7.28 7.15 1zz3D1 PHE 46 HE2 -0.08 0.03 -0.21 -0.04 7.38 7.08 1zz3D1 PHE 46 HZ -0.69 0.09 -0.12 -0.04 7.32 6.55 1zz3D1 HIS 47 H -0.30 0.56 -0.05 -0.55 8.41 8.08 1zz3D1 HIS 47 HA -0.44 0.01 0.33 -0.75 4.63 3.78 1zz3D1 HIS 47 HB2 -1.48 0.02 0.09 -0.04 3.26 1.85 1zz3D1 HIS 47 HB3 -1.23 0.14 0.18 -0.04 3.20 2.25 1zz3D1 HIS 47 HD2 -0.67 0.02 -0.11 -0.04 6.97 6.17 1zz3D1 HIS 47 HE1 0.14 0.04 -0.07 -0.04 7.75 7.81 1zz3D1 GLU 48 H -0.26 0.56 -0.21 -0.55 8.60 8.13 1zz3D1 GLU 48 HA -0.40 0.01 0.28 -0.75 4.29 3.42 1zz3D1 GLU 48 HB2 -0.12 0.06 0.13 -0.04 2.09 2.12 1zz3D1 GLU 48 HB3 -0.12 -0.04 0.06 -0.04 1.99 1.85 1zz3D1 GLU 48 HG2 -0.10 -0.04 -0.02 -0.04 2.34 2.14 1zz3D1 GLU 48 HG3 -0.10 0.18 0.03 -0.04 2.34 2.41 1zz3D1 LEU 49 H -0.18 0.51 -0.29 -0.55 8.37 7.87 1zz3D1 LEU 49 HA -0.15 0.00 0.55 -0.75 4.35 4.00 1zz3D1 LEU 49 HB2 -0.25 0.04 0.12 -0.04 1.64 1.52 1zz3D1 LEU 49 HB3 -0.16 0.10 0.17 -0.04 1.64 1.70 1zz3D1 LEU 49 HG -0.20 -0.01 -0.18 -0.04 1.64 1.20 1zz3D1 LEU 49 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 1zz3D1 LEU 49 HD23 -0.78 0.02 -0.18 -0.04 0.89 -0.08 1zz3D1 VAL 50 H -0.20 0.61 -0.09 -0.55 8.24 8.00 1zz3D1 VAL 50 HA -0.18 -0.01 0.40 -0.75 4.13 3.59 1zz3D1 VAL 50 HB -0.41 0.18 0.13 -0.04 2.12 1.98 1zz3D1 VAL 50 HG13 -0.69 -0.02 -0.19 -0.04 0.97 0.04 1zz3D1 VAL 50 HG23 -0.22 0.04 -0.04 -0.04 0.95 0.68 1zz3D1 CYS 51 H -0.36 0.46 -0.30 -0.55 8.50 7.75 1zz3D1 CYS 51 HA -0.19 -0.03 0.52 -0.75 4.58 4.13 1zz3D1 CYS 51 HB2 -0.28 0.10 0.15 -0.04 2.97 2.91 1zz3D1 CYS 51 HB3 -0.16 -0.02 -0.00 -0.04 2.97 2.75 1zz3D1 ALA 52 H -0.16 0.70 0.11 -0.55 8.40 8.50 1zz3D1 ALA 52 HA -0.07 0.05 0.31 -0.75 4.34 3.88 1zz3D1 ALA 52 HB3 -0.07 -0.02 0.12 -0.04 1.41 1.40 1zz3D1 SER 53 H -0.09 0.59 -0.14 -0.55 8.46 8.27 1zz3D1 SER 53 HA -0.02 0.06 0.52 -0.75 4.49 4.29 1zz3D1 SER 53 HB2 -0.02 -0.05 0.03 -0.04 3.95 3.87 1zz3D1 SER 53 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 1zz3D1 GLY 54 H -0.07 0.42 -0.57 -0.55 8.43 7.67 1zz3D1 GLY 54 HA2 -0.05 0.04 0.33 -0.51 4.01 3.82 1zz3D1 GLY 54 HA3 -0.01 0.12 0.54 -0.51 4.01 4.15 1zz3D1 GLN 55 H -0.05 0.14 -0.30 -0.55 8.47 7.72 1zz3D1 GLN 55 HA 0.13 0.09 0.40 -0.75 4.36 4.23 1zz3D1 GLN 55 HB2 -0.13 0.09 0.13 -0.04 2.15 2.21 1zz3D1 GLN 55 HB3 -0.10 -0.02 -0.09 -0.04 2.02 1.77 1zz3D1 GLN 55 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.28 1zz3D1 GLN 55 HG3 -0.07 -0.06 -0.02 -0.04 2.39 2.20 1zz3D1 GLN 55 HE21 -0.09 0.31 0.11 -0.04 6.97 7.26 1zz3D1 GLN 55 HE22 -0.03 -0.12 -0.03 -0.04 7.69 7.46 1zz3D1 ILE 56 H -0.13 0.33 -0.23 -0.55 8.25 7.68 1zz3D1 ILE 56 HA -0.20 0.03 0.22 -0.75 4.18 3.47 1zz3D1 ILE 56 HB -0.20 -0.04 -0.13 -0.04 1.89 1.48 1zz3D1 ILE 56 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.33 1zz3D1 ILE 56 HG13 -0.03 0.09 -0.06 -0.04 1.21 1.16 1zz3D1 ILE 56 HG23 -0.09 0.01 -0.04 -0.04 0.93 0.78 1zz3D1 ILE 56 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 1zz3D1 GLU 57 H -0.12 0.32 -0.43 -0.55 8.60 7.83 1zz3D1 GLU 57 HA -0.13 0.04 0.38 -0.75 4.29 3.82 1zz3D1 GLU 57 HB2 -0.39 0.19 0.08 -0.04 2.09 1.92 1zz3D1 GLU 57 HB3 -0.29 -0.04 0.10 -0.04 1.99 1.73 1zz3D1 GLU 57 HG2 -0.10 -0.04 0.05 -0.04 2.34 2.20 1zz3D1 GLU 57 HG3 -0.11 -0.11 0.05 -0.04 2.34 2.14 1zz3D1 HIS 58 H -0.06 0.48 -0.44 -0.55 8.41 7.84 1zz3D1 HIS 58 HA -0.01 0.14 0.82 -0.75 4.63 4.83 1zz3D1 HIS 58 HB2 -0.03 0.05 0.07 -0.04 3.26 3.30 1zz3D1 HIS 58 HB3 -0.01 -0.01 0.17 -0.04 3.20 3.31 1zz3D1 HIS 58 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.89 1zz3D1 HIS 58 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.60 1zz3D1 LEU 59 H -0.02 0.40 -0.21 -0.55 8.37 7.99 1zz3D1 LEU 59 HA 0.06 0.22 0.95 -0.75 4.35 4.83 1zz3D1 LEU 59 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.53 1zz3D1 LEU 59 HB3 0.08 -0.03 -0.12 -0.04 1.64 1.54 1zz3D1 LEU 59 HG -0.05 0.15 -0.25 -0.04 1.64 1.45 1zz3D1 LEU 59 HD13 -0.42 -0.07 -0.19 -0.04 0.93 0.20 1zz3D1 LEU 59 HD23 0.05 0.04 -0.14 -0.04 0.89 0.79 1zz3D1 THR 60 H 0.09 0.88 0.25 -0.55 8.28 8.95 1zz3D1 THR 60 HA 0.05 0.19 0.86 -0.75 4.39 4.74 1zz3D1 THR 60 HB 0.07 -0.04 -0.09 -0.04 4.32 4.22 1zz3D1 THR 60 HG23 0.05 0.00 -0.15 -0.04 1.22 1.07 1zz3D1 PRO 61 HA 0.18 0.18 0.61 -0.51 4.44 4.90 1zz3D1 PRO 61 HB2 0.07 -0.04 0.07 -0.04 2.28 2.34 1zz3D1 PRO 61 HB3 0.13 -0.04 0.07 -0.04 2.02 2.15 1zz3D1 PRO 61 HG2 0.07 -0.01 0.06 -0.04 2.03 2.10 1zz3D1 PRO 61 HG3 0.13 0.03 -0.00 -0.04 2.03 2.14 1zz3D1 PRO 61 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 1zz3D1 PRO 61 HD3 0.06 0.48 0.17 -0.04 3.65 4.32 1zz3D1 ILE 62 H 0.07 0.66 0.37 -0.55 8.25 8.79 1zz3D1 ILE 62 HA 0.02 0.14 0.82 -0.75 4.18 4.41 1zz3D1 ILE 62 HB 0.03 -0.10 -0.06 -0.04 1.89 1.72 1zz3D1 ILE 62 HG12 0.07 0.14 -0.08 -0.04 1.49 1.58 1zz3D1 ILE 62 HG13 0.05 -0.03 -0.07 -0.04 1.21 1.11 1zz3D1 ILE 62 HG23 -0.00 0.02 -0.31 -0.04 0.93 0.60 1zz3D1 ILE 62 HD13 0.03 0.05 -0.12 -0.04 0.88 0.81 1zz3D1 ALA 63 H -0.01 0.17 0.06 -0.55 8.40 8.06 1zz3D1 ALA 63 HA -0.07 -0.01 0.43 -0.75 4.34 3.93 1zz3D1 ALA 63 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1zz3D1 ALA 64 H -0.14 0.04 0.14 -0.55 8.40 7.89 1zz3D1 ALA 64 HA -0.05 0.10 0.51 -0.75 4.34 4.14 1zz3D1 ALA 64 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 1zz3D1 VAL 65 H -0.06 0.26 -0.06 -0.55 8.24 7.83 1zz3D1 VAL 65 HA -0.06 0.14 0.69 -0.75 4.13 4.15 1zz3D1 VAL 65 HB -0.07 0.00 -0.01 -0.04 2.12 2.01 1zz3D1 VAL 65 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.80 1zz3D1 VAL 65 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.74 1zz3D1 ALA 66 H -0.05 0.14 -0.01 -0.55 8.40 7.92 1zz3D1 ALA 66 HA -0.03 0.01 0.06 -0.75 4.34 3.62 1zz3D1 ALA 66 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 1zz3D1 ALA 67 H -0.03 0.50 0.23 -0.55 8.40 8.55 1zz3D1 ALA 67 HA -0.05 0.03 0.48 -0.75 4.34 4.04 1zz3D1 ALA 67 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.30 1zz3D1 THR 68 H -0.03 0.10 0.16 -0.55 8.28 7.95 1zz3D1 THR 68 HA -0.04 0.19 0.54 -0.75 4.39 4.33 1zz3D1 THR 68 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 1zz3D1 THR 68 HG23 -0.01 0.06 0.04 -0.04 1.22 1.27 1zz3D1 ASP 69 H -0.04 0.21 0.12 -0.55 8.40 8.14 1zz3D1 ASP 69 HA -0.09 0.09 0.48 -0.75 4.63 4.35 1zz3D1 ASP 69 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.75 1zz3D1 ASP 69 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.66 1zz3D1 ALA 70 H -0.02 0.09 -0.19 -0.55 8.40 7.73 1zz3D1 ALA 70 HA -0.01 0.12 0.29 -0.75 4.34 3.99 1zz3D1 ALA 70 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1zz3D1 ASP 71 H -0.01 -0.01 -0.35 -0.55 8.40 7.48 1zz3D1 ASP 71 HA 0.07 0.14 0.36 -0.75 4.63 4.46 1zz3D1 ASP 71 HB2 -0.04 0.08 0.08 -0.04 2.71 2.79 1zz3D1 ASP 71 HB3 -0.00 0.04 -0.07 -0.04 2.70 2.62 1zz3D1 ILE 72 H -0.10 0.42 -0.29 -0.55 8.25 7.74 1zz3D1 ILE 72 HA -0.11 0.01 0.27 -0.75 4.18 3.59 1zz3D1 ILE 72 HB -0.25 0.08 0.07 -0.04 1.89 1.75 1zz3D1 ILE 72 HG12 -0.77 0.00 -0.11 -0.04 1.49 0.57 1zz3D1 ILE 72 HG13 -0.27 0.00 -0.14 -0.04 1.21 0.76 1zz3D1 ILE 72 HG23 -0.53 -0.02 -0.19 -0.04 0.93 0.15 1zz3D1 ILE 72 HD13 -0.51 -0.02 -0.20 -0.04 0.88 0.11 1zz3D1 LEU 73 H -0.05 0.58 -0.12 -0.55 8.37 8.23 1zz3D1 LEU 73 HA -0.01 0.17 0.43 -0.75 4.35 4.19 1zz3D1 LEU 73 HB2 -0.01 0.06 0.05 -0.04 1.64 1.69 1zz3D1 LEU 73 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1zz3D1 LEU 73 HG -0.04 0.04 0.00 -0.04 1.64 1.60 1zz3D1 LEU 73 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1zz3D1 LEU 73 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1zz3D1 ARG 74 H 0.01 0.30 -0.65 -0.55 8.46 7.57 1zz3D1 ARG 74 HA 0.03 0.08 0.57 -0.75 4.34 4.26 1zz3D1 ARG 74 HB2 0.08 0.12 0.05 -0.04 1.90 2.10 1zz3D1 ARG 74 HB3 0.11 -0.04 0.04 -0.04 1.80 1.87 1zz3D1 ARG 74 HG2 0.04 -0.04 -0.03 -0.04 1.67 1.60 1zz3D1 ARG 74 HG3 0.05 0.22 0.04 -0.04 1.67 1.95 1zz3D1 ARG 74 HD2 0.11 -0.06 -0.29 -0.04 3.22 2.94 1zz3D1 ARG 74 HD3 0.07 0.06 -0.09 -0.04 3.22 3.21 1zz3D1 ALA 75 H -0.04 0.31 -0.24 -0.55 8.40 7.89 1zz3D1 ALA 75 HA -0.32 0.22 0.83 -0.75 4.34 4.33 1zz3D1 ALA 75 HB3 -0.21 -0.02 -0.17 -0.04 1.41 0.97 1zz3D1 HIS 76 H -0.05 0.27 0.18 -0.55 8.41 8.26 1zz3D1 HIS 76 HA -0.42 0.25 1.06 -0.75 4.63 4.77 1zz3D1 HIS 76 HB2 -0.02 -0.05 -0.07 -0.04 3.26 3.08 1zz3D1 HIS 76 HB3 0.08 -0.06 0.13 -0.04 3.20 3.30 1zz3D1 HIS 76 HD2 0.01 0.03 -0.04 -0.04 6.97 6.93 1zz3D1 HIS 76 HE1 0.04 0.13 -0.23 -0.04 7.75 7.64 1zz3D1 SER 77 H -0.36 0.49 0.25 -0.55 8.46 8.29 1zz3D1 SER 77 HA -0.13 0.21 0.60 -0.75 4.49 4.42 1zz3D1 SER 77 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 1zz3D1 SER 77 HB3 -0.20 0.13 0.02 -0.04 3.93 3.83 1zz3D1 ALA 78 H 0.01 0.24 0.18 -0.55 8.40 8.28 1zz3D1 ALA 78 HA -0.00 0.10 0.54 -0.75 4.34 4.23 1zz3D1 ALA 78 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1zz3D1 ALA 79 H 0.02 0.12 -0.11 -0.55 8.40 7.87 1zz3D1 ALA 79 HA 0.01 0.09 0.37 -0.75 4.34 4.05 1zz3D1 ALA 79 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1zz3D1 HIS 80 H 0.09 0.07 -0.29 -0.55 8.41 7.74 1zz3D1 HIS 80 HA -0.01 0.11 0.49 -0.75 4.63 4.46 1zz3D1 HIS 80 HB2 -0.02 -0.05 -0.05 -0.04 3.26 3.10 1zz3D1 HIS 80 HB3 -0.01 0.10 0.09 -0.04 3.20 3.34 1zz3D1 HIS 80 HD2 -0.21 0.00 -0.12 -0.04 6.97 6.59 1zz3D1 HIS 80 HE1 -0.20 -0.09 -0.15 -0.04 7.75 7.27 1zz3D1 LEU 81 H 0.03 0.55 -0.16 -0.55 8.37 8.24 1zz3D1 LEU 81 HA 0.00 -0.00 0.28 -0.75 4.35 3.88 1zz3D1 LEU 81 HB2 -0.02 0.17 0.08 -0.04 1.64 1.83 1zz3D1 LEU 81 HB3 -0.02 0.05 0.07 -0.04 1.64 1.70 1zz3D1 LEU 81 HG -0.14 0.01 -0.05 -0.04 1.64 1.42 1zz3D1 LEU 81 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 1zz3D1 LEU 81 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 1zz3D1 GLU 82 H -0.01 0.73 -0.09 -0.55 8.60 8.67 1zz3D1 GLU 82 HA -0.02 -0.02 0.42 -0.75 4.29 3.92 1zz3D1 GLU 82 HB2 -0.01 0.04 0.08 -0.04 2.09 2.17 1zz3D1 GLU 82 HB3 -0.00 0.07 0.09 -0.04 1.99 2.11 1zz3D1 GLU 82 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1zz3D1 GLU 82 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.16 1zz3D1 ASN 83 H -0.03 0.57 -0.23 -0.55 8.53 8.29 1zz3D1 ASN 83 HA -0.02 -0.02 0.41 -0.75 4.76 4.38 1zz3D1 ASN 83 HB2 0.01 0.13 0.18 -0.04 2.88 3.16 1zz3D1 ASN 83 HB3 -0.00 0.07 0.14 -0.04 2.79 2.96 1zz3D1 ASN 83 HD21 0.02 0.03 0.03 -0.04 7.03 7.06 1zz3D1 ASN 83 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 1zz3D1 MET 84 H -0.15 0.56 -0.22 -0.55 8.47 8.12 1zz3D1 MET 84 HA -0.13 0.03 0.44 -0.75 4.52 4.10 1zz3D1 MET 84 HB2 -0.10 0.11 0.07 -0.04 2.15 2.19 1zz3D1 MET 84 HB3 -0.22 -0.12 -0.03 -0.04 2.03 1.62 1zz3D1 MET 84 HG2 -0.76 0.21 -0.05 -0.04 2.63 1.99 1zz3D1 MET 84 HG3 -0.91 -0.00 -0.11 -0.04 2.56 1.49 1zz3D1 MET 84 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.90 1zz3D1 LYS 85 H -0.03 0.54 -0.10 -0.55 8.42 8.28 1zz3D1 LYS 85 HA -0.01 -0.06 0.45 -0.75 4.32 3.95 1zz3D1 LYS 85 HB2 -0.02 0.20 0.18 -0.04 1.87 2.19 1zz3D1 LYS 85 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1zz3D1 LYS 85 HG2 0.01 -0.09 0.01 -0.04 1.46 1.34 1zz3D1 LYS 85 HG3 -0.00 0.32 0.07 -0.04 1.46 1.80 1zz3D1 LYS 85 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1zz3D1 LYS 85 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1zz3D1 LYS 85 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1zz3D1 LYS 85 HE3 -0.01 0.00 -0.11 -0.04 2.99 2.83 1zz3D1 ARG 86 H -0.03 0.54 -0.19 -0.55 8.46 8.23 1zz3D1 ARG 86 HA -0.01 0.01 0.31 -0.75 4.34 3.89 1zz3D1 ARG 86 HB2 -0.02 0.15 0.14 -0.04 1.90 2.13 1zz3D1 ARG 86 HB3 -0.02 0.16 0.15 -0.04 1.80 2.05 1zz3D1 ARG 86 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.54 1zz3D1 ARG 86 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.59 1zz3D1 ARG 86 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1zz3D1 ARG 86 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1zz3D1 VAL 87 H -0.04 0.51 -0.12 -0.55 8.24 8.04 1zz3D1 VAL 87 HA -0.02 0.07 0.41 -0.75 4.13 3.84 1zz3D1 VAL 87 HB -0.05 0.01 0.07 -0.04 2.12 2.11 1zz3D1 VAL 87 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1zz3D1 VAL 87 HG23 -0.02 0.05 0.01 -0.04 0.95 0.95 1zz3D1 SER 88 H -0.03 0.55 -0.17 -0.55 8.46 8.25 1zz3D1 SER 88 HA -0.02 0.25 0.56 -0.75 4.49 4.51 1zz3D1 SER 88 HB2 -0.03 0.06 0.13 -0.04 3.95 4.06 1zz3D1 SER 88 HB3 -0.02 0.17 0.15 -0.04 3.93 4.19 1zz3D1 ASN 89 H -0.02 0.53 -0.22 -0.55 8.53 8.27 1zz3D1 ASN 89 HA -0.01 0.02 0.69 -0.75 4.76 4.71 1zz3D1 ASN 89 HB2 -0.01 0.24 0.04 -0.04 2.88 3.10 1zz3D1 ASN 89 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 1zz3D1 ASN 89 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.92 1zz3D1 ASN 89 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 1zz3D1 LEU 90 H -0.01 0.29 -0.20 -0.55 8.37 7.89 1zz3D1 LEU 90 HA -0.01 0.08 0.69 -0.75 4.35 4.36 1zz3D1 LEU 90 HB2 -0.01 0.25 0.29 -0.04 1.64 2.12 1zz3D1 LEU 90 HB3 -0.01 -0.18 0.09 -0.04 1.64 1.50 1zz3D1 LEU 90 HG -0.01 -0.08 0.09 -0.04 1.64 1.60 1zz3D1 LEU 90 HD13 -0.01 0.06 0.04 -0.04 0.93 0.98 1zz3D1 LEU 90 HD23 -0.01 0.04 0.05 -0.04 0.89 0.92 1zz3D1 PRO 91 HA -0.01 0.07 0.29 -0.51 4.44 4.29 1zz3D1 PRO 91 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.25 1zz3D1 PRO 91 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1zz3D1 PRO 91 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1zz3D1 PRO 91 HG3 -0.00 0.06 0.13 -0.04 2.03 2.17 1zz3D1 PRO 91 HD2 -0.01 0.06 0.22 -0.04 3.68 3.92 1zz3D1 PRO 91 HD3 -0.01 0.25 0.31 -0.04 3.65 4.17 1zz3D1 THR 92 H -0.01 0.03 -0.56 -0.55 8.28 7.20 1zz3D1 THR 92 HA -0.01 0.14 0.87 -0.75 4.39 4.64 1zz3D1 THR 92 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 1zz3D1 THR 92 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1zz3D1 GLY 93 H -0.01 0.52 -0.02 -0.55 8.43 8.37 1zz3D1 GLY 93 HA2 -0.02 0.89 0.43 -0.51 4.01 4.81 1zz3D1 GLY 93 HA3 -0.02 -0.10 0.21 -0.51 4.01 3.60 1zz3D1 GLY 94 H -0.02 0.64 0.29 -0.55 8.43 8.79 1zz3D1 GLY 94 HA2 -0.02 -0.05 0.29 -0.51 4.01 3.72 1zz3D1 GLY 94 HA3 -0.01 0.18 0.80 -0.51 4.01 4.47 1zz3D1 ASP 95 H -0.01 0.09 0.11 -0.55 8.40 8.04 1zz3D1 ASP 95 HA -0.00 0.08 0.43 -0.75 4.63 4.38 1zz3D1 ASP 95 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 1zz3D1 ASP 95 HB3 0.00 0.09 0.03 -0.04 2.70 2.78 1zz3D1 THR 96 H 0.00 0.43 0.31 -0.55 8.28 8.47 1zz3D1 THR 96 HA -0.01 0.25 0.56 -0.75 4.39 4.43 1zz3D1 THR 96 HB -0.01 0.00 0.07 -0.04 4.32 4.34 1zz3D1 THR 96 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 1zz3D1 GLY 97 H 0.01 -0.17 -0.08 -0.55 8.43 7.64 1zz3D1 GLY 97 HA2 0.00 0.12 0.28 -0.51 4.01 3.91 1zz3D1 GLY 97 HA3 0.00 0.22 0.64 -0.51 4.01 4.36 1zz3D1 ASP 98 H 0.01 0.06 0.09 -0.55 8.40 8.02 1zz3D1 ASP 98 HA 0.00 0.35 0.72 -0.75 4.63 4.95 1zz3D1 ASP 98 HB2 0.02 0.10 0.18 -0.04 2.71 2.97 1zz3D1 ASP 98 HB3 0.00 0.15 0.09 -0.04 2.70 2.90 1zz3D1 GLY 99 H 0.02 -0.03 -0.18 -0.55 8.43 7.69 1zz3D1 GLY 99 HA2 0.02 0.02 0.29 -0.51 4.01 3.84 1zz3D1 GLY 99 HA3 0.02 0.22 0.38 -0.51 4.01 4.12 1zz3D1 ILE 100 H 0.04 -0.04 -0.44 -0.55 8.25 7.26 1zz3D1 ILE 100 HA 0.14 0.38 0.90 -0.75 4.18 4.84 1zz3D1 ILE 100 HB 0.26 0.07 0.09 -0.04 1.89 2.26 1zz3D1 ILE 100 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 1zz3D1 ILE 100 HG13 -0.12 -0.17 -0.14 -0.04 1.21 0.73 1zz3D1 ILE 100 HG23 0.03 0.02 -0.30 -0.04 0.93 0.64 1zz3D1 ILE 100 HD13 -0.47 0.02 -0.03 -0.04 0.88 0.36 1zz3D1 THR 101 H 0.06 -0.03 -0.11 -0.55 8.28 7.65 1zz3D1 THR 101 HA 0.17 0.30 0.80 -0.75 4.39 4.90 1zz3D1 THR 101 HB 0.03 -0.14 0.03 -0.04 4.32 4.20 1zz3D1 THR 101 HG23 0.05 0.08 -0.45 -0.04 1.22 0.86 1zz3D1 MET 102 H -0.02 0.29 0.06 -0.55 8.47 8.25 1zz3D1 MET 102 HA -0.02 0.18 0.91 -0.75 4.52 4.83 1zz3D1 MET 102 HB2 -0.04 0.00 -0.17 -0.04 2.15 1.90 1zz3D1 MET 102 HB3 -0.07 0.00 -0.10 -0.04 2.03 1.82 1zz3D1 MET 102 HG2 -0.03 0.29 -0.24 -0.04 2.63 2.61 1zz3D1 MET 102 HG3 -0.02 -0.18 -0.47 -0.04 2.56 1.85 1zz3D1 MET 102 HE3 -0.04 0.06 -0.13 -0.04 2.10 1.95 1zz3D1 MET 103 H -0.04 0.64 0.21 -0.55 8.47 8.74 1zz3D1 MET 103 HA -0.05 0.12 0.64 -0.75 4.52 4.49 1zz3D1 MET 103 HB2 -0.05 0.08 0.02 -0.04 2.15 2.16 1zz3D1 MET 103 HB3 -0.04 0.12 -0.03 -0.04 2.03 2.03 1zz3D1 MET 103 HG2 -0.06 0.00 0.05 -0.04 2.63 2.58 1zz3D1 MET 103 HG3 -0.09 -0.00 -0.13 -0.04 2.56 2.29 1zz3D1 MET 103 HE3 -0.11 0.00 -0.02 -0.04 2.10 1.93 1zz3D1 GLY 104 H -0.02 0.01 0.16 -0.55 8.43 8.03 1zz3D1 GLY 104 HA2 -0.02 0.27 0.82 -0.51 4.01 4.57 1zz3D1 GLY 104 HA3 -0.01 0.07 0.37 -0.51 4.01 3.92 1zz3D1 ASN 105 H -0.01 0.16 -0.05 -0.55 8.53 8.09 1zz3D1 ASN 105 HA -0.01 0.54 0.75 -0.75 4.76 5.29 1zz3D1 ASN 105 HB2 -0.01 0.04 -0.20 -0.04 2.88 2.68 1zz3D1 ASN 105 HB3 -0.00 -0.09 0.08 -0.04 2.79 2.74 1zz3D1 ASN 105 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 1zz3D1 ASN 105 HD22 0.00 -0.09 -0.21 -0.04 7.74 7.40 1zz3D1 GLY 106 H -0.01 0.64 0.25 -0.55 8.43 8.77 1zz3D1 GLY 106 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 1zz3D1 GLY 106 HA3 0.00 0.11 0.32 -0.51 4.01 3.94 1zz3D1 GLY 107 H -0.01 0.55 -0.80 -0.55 8.43 7.62 1zz3D1 GLY 107 HA2 -0.00 0.06 0.43 -0.51 4.01 3.99 1zz3D1 GLY 107 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1zz3D1 LEU 108 H -0.01 0.14 -0.42 -0.55 8.37 7.53 1zz3D1 LEU 108 HA -0.01 0.05 0.40 -0.75 4.35 4.03 1zz3D1 LEU 108 HB2 -0.01 0.10 -0.03 -0.04 1.64 1.66 1zz3D1 LEU 108 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 1zz3D1 LEU 108 HG 0.06 -0.01 -0.23 -0.04 1.64 1.42 1zz3D1 LEU 108 HD13 0.21 -0.01 -0.08 -0.04 0.93 1.01 1zz3D1 LEU 108 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 1zz3D1 GLU 109 H -0.00 0.58 -0.21 -0.55 8.60 8.43 1zz3D1 GLU 109 HA -0.00 0.04 0.42 -0.75 4.29 3.99 1zz3D1 GLU 109 HB2 -0.02 0.04 0.14 -0.04 2.09 2.20 1zz3D1 GLU 109 HB3 -0.02 0.07 0.10 -0.04 1.99 2.09 1zz3D1 GLU 109 HG2 -0.07 -0.06 -0.14 -0.04 2.34 2.04 1zz3D1 GLU 109 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 1zz3D1 ILE 110 H -0.01 0.26 -0.23 -0.55 8.25 7.73 1zz3D1 ILE 110 HA -0.01 0.02 0.38 -0.75 4.18 3.80 1zz3D1 ILE 110 HB 0.00 0.07 0.12 -0.04 1.89 2.04 1zz3D1 ILE 110 HG12 -0.04 -0.07 -0.05 -0.04 1.49 1.29 1zz3D1 ILE 110 HG13 -0.00 -0.02 0.07 -0.04 1.21 1.22 1zz3D1 ILE 110 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 1zz3D1 ILE 110 HD13 0.05 0.06 -0.06 -0.04 0.88 0.89 1zz3D1 ALA 111 H 0.01 0.43 -0.01 -0.55 8.40 8.28 1zz3D1 ALA 111 HA 0.04 0.06 0.52 -0.75 4.34 4.20 1zz3D1 ALA 111 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1zz3D1 ARG 112 H 0.09 0.66 -0.22 -0.55 8.46 8.44 1zz3D1 ARG 112 HA 0.07 0.02 0.47 -0.75 4.34 4.14 1zz3D1 ARG 112 HB2 0.02 0.14 0.15 -0.04 1.90 2.17 1zz3D1 ARG 112 HB3 -0.01 -0.10 0.01 -0.04 1.80 1.67 1zz3D1 ARG 112 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1zz3D1 ARG 112 HG3 0.09 0.15 -0.00 -0.04 1.67 1.86 1zz3D1 ARG 112 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.06 1zz3D1 ARG 112 HD3 -0.02 0.19 -0.07 -0.04 3.22 3.28 1zz3D1 LEU 113 H 0.03 0.53 -0.16 -0.55 8.37 8.23 1zz3D1 LEU 113 HA -0.00 0.04 0.32 -0.75 4.35 3.95 1zz3D1 LEU 113 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1zz3D1 LEU 113 HB3 -0.06 -0.09 -0.05 -0.04 1.64 1.40 1zz3D1 LEU 113 HG -0.06 0.06 -0.01 -0.04 1.64 1.59 1zz3D1 LEU 113 HD13 -0.18 -0.03 -0.10 -0.04 0.93 0.58 1zz3D1 LEU 113 HD23 -0.12 -0.02 -0.24 -0.04 0.89 0.46 1zz3D1 SER 114 H 0.08 0.55 -0.23 -0.55 8.46 8.31 1zz3D1 SER 114 HA -0.20 -0.03 0.46 -0.75 4.49 3.97 1zz3D1 SER 114 HB2 -0.11 0.20 -0.09 -0.04 3.95 3.91 1zz3D1 SER 114 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 1zz3D1 ALA 115 H 0.06 0.54 -0.02 -0.55 8.40 8.44 1zz3D1 ALA 115 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 1zz3D1 ALA 115 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1zz3D1 GLY 116 H 0.00 0.59 -0.13 -0.55 8.43 8.35 1zz3D1 GLY 116 HA2 -0.07 -0.07 0.37 -0.51 4.01 3.74 1zz3D1 GLY 116 HA3 -0.04 0.52 0.45 -0.51 4.01 4.43 1zz3D1 GLY 117 H 0.02 0.45 -0.39 -0.55 8.43 7.97 1zz3D1 GLY 117 HA2 -0.01 -0.01 0.47 -0.51 4.01 3.95 1zz3D1 GLY 117 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 1zz3D1 ALA 118 H -0.03 0.38 -0.16 -0.55 8.40 8.05 1zz3D1 ALA 118 HA -0.04 0.02 0.39 -0.75 4.34 3.95 1zz3D1 ALA 118 HB3 -0.03 0.03 0.03 -0.04 1.41 1.39 1zz3D1 VAL 119 H -0.07 0.46 -0.15 -0.55 8.24 7.93 1zz3D1 VAL 119 HA -0.16 0.04 0.42 -0.75 4.13 3.67 1zz3D1 VAL 119 HB -0.18 0.06 0.12 -0.04 2.12 2.08 1zz3D1 VAL 119 HG13 -0.77 -0.01 -0.16 -0.04 0.97 -0.01 1zz3D1 VAL 119 HG23 -0.08 0.04 -0.13 -0.04 0.95 0.73 1zz3D1 GLU 120 H -0.11 0.67 -0.07 -0.55 8.60 8.54 1zz3D1 GLU 120 HA -0.13 -0.00 0.29 -0.75 4.29 3.69 1zz3D1 GLU 120 HB2 -0.06 0.06 0.17 -0.04 2.09 2.22 1zz3D1 GLU 120 HB3 -0.04 0.03 -0.12 -0.04 1.99 1.82 1zz3D1 GLU 120 HG2 -0.09 -0.03 0.06 -0.04 2.34 2.24 1zz3D1 GLU 120 HG3 -0.06 0.09 -0.00 -0.04 2.34 2.32 1zz3D1 LEU 121 H -0.04 0.46 -0.27 -0.55 8.37 7.96 1zz3D1 LEU 121 HA 0.01 0.04 0.38 -0.75 4.35 4.02 1zz3D1 LEU 121 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 1zz3D1 LEU 121 HB3 -0.01 0.07 0.05 -0.04 1.64 1.70 1zz3D1 LEU 121 HG 0.04 0.06 -0.28 -0.04 1.64 1.41 1zz3D1 LEU 121 HD13 0.07 0.00 -0.10 -0.04 0.93 0.86 1zz3D1 LEU 121 HD23 0.05 -0.05 -0.38 -0.04 0.89 0.47 1zz3D1 THR 122 H -0.04 0.55 -0.15 -0.55 8.28 8.10 1zz3D1 THR 122 HA 0.01 0.03 0.32 -0.75 4.39 3.99 1zz3D1 THR 122 HB -0.02 0.06 0.16 -0.04 4.32 4.48 1zz3D1 THR 122 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 1zz3D1 ARG 123 H -0.06 0.67 -0.11 -0.55 8.46 8.41 1zz3D1 ARG 123 HA 0.16 0.03 0.37 -0.75 4.34 4.15 1zz3D1 ARG 123 HB2 -0.05 -0.04 0.03 -0.04 1.90 1.81 1zz3D1 ARG 123 HB3 -0.04 0.08 0.10 -0.04 1.80 1.90 1zz3D1 ARG 123 HG2 0.07 0.01 -0.24 -0.04 1.67 1.47 1zz3D1 ARG 123 HG3 0.20 0.01 -0.02 -0.04 1.67 1.82 1zz3D1 ARG 123 HD2 0.11 -0.01 -0.06 -0.04 3.22 3.23 1zz3D1 ARG 123 HD3 0.09 -0.05 -0.06 -0.04 3.22 3.15 1zz3D1 ARG 124 H 0.01 0.46 -0.24 -0.55 8.46 8.13 1zz3D1 ARG 124 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 1zz3D1 ARG 124 HB2 0.02 0.10 0.08 -0.04 1.90 2.07 1zz3D1 ARG 124 HB3 0.03 -0.05 0.00 -0.04 1.80 1.74 1zz3D1 ARG 124 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.57 1zz3D1 ARG 124 HG3 0.00 0.12 0.05 -0.04 1.67 1.81 1zz3D1 ARG 124 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 1zz3D1 ARG 124 HD3 0.02 0.00 -0.05 -0.04 3.22 3.16 1zz3D1 VAL 125 H 0.03 0.48 -0.17 -0.55 8.24 8.02 1zz3D1 VAL 125 HA 0.04 0.24 0.57 -0.75 4.13 4.22 1zz3D1 VAL 125 HB 0.03 0.02 0.02 -0.04 2.12 2.14 1zz3D1 VAL 125 HG13 0.03 0.04 -0.23 -0.04 0.97 0.77 1zz3D1 VAL 125 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.72 1zz3D1 ALA 126 H 0.04 0.39 -0.20 -0.55 8.40 8.08 1zz3D1 ALA 126 HA 0.02 0.14 0.49 -0.75 4.34 4.24 1zz3D1 ALA 126 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1zz3D1 THR 127 H 0.04 0.47 0.04 -0.55 8.28 8.28 1zz3D1 THR 127 HA 0.02 0.06 0.56 -0.75 4.39 4.28 1zz3D1 THR 127 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1zz3D1 THR 127 HG23 0.04 0.07 0.05 -0.04 1.22 1.34 1zz3D1 GLY 128 H 0.03 0.28 -0.78 -0.55 8.43 7.42 1zz3D1 GLY 128 HA2 0.03 0.23 0.26 -0.51 4.01 4.01 1zz3D1 GLY 128 HA3 0.02 0.04 0.62 -0.51 4.01 4.18 1zz3D1 GLU 129 H 0.03 0.03 -0.24 -0.55 8.60 7.87 1zz3D1 GLU 129 HA 0.02 0.00 0.47 -0.75 4.29 4.03 1zz3D1 GLU 129 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1zz3D1 GLU 129 HB3 0.03 0.07 0.13 -0.04 1.99 2.18 1zz3D1 GLU 129 HG2 0.03 0.05 -0.23 -0.04 2.34 2.15 1zz3D1 GLU 129 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1zz3D1 LEU 130 H 0.04 0.49 0.02 -0.55 8.37 8.36 1zz3D1 LEU 130 HA 0.05 0.23 0.90 -0.75 4.35 4.77 1zz3D1 LEU 130 HB2 0.05 -0.06 -0.21 -0.04 1.64 1.37 1zz3D1 LEU 130 HB3 0.06 0.08 0.09 -0.04 1.64 1.82 1zz3D1 LEU 130 HG 0.04 -0.08 -0.30 -0.04 1.64 1.27 1zz3D1 LEU 130 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.80 1zz3D1 LEU 130 HD23 0.05 0.03 -0.26 -0.04 0.89 0.67 1zz3D1 SER 131 H 0.06 0.63 0.34 -0.55 8.46 8.94 1zz3D1 SER 131 HA 0.04 0.17 0.73 -0.75 4.49 4.69 1zz3D1 SER 131 HB2 0.05 -0.03 0.11 -0.04 3.95 4.04 1zz3D1 SER 131 HB3 0.05 -0.01 0.11 -0.04 3.93 4.04 1zz3D1 ALA 132 H 0.08 0.30 0.28 -0.55 8.40 8.51 1zz3D1 ALA 132 HA 0.09 0.16 0.73 -0.75 4.34 4.57 1zz3D1 ALA 132 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 1zz3D1 GLY 133 H 0.20 0.44 0.42 -0.55 8.43 8.93 1zz3D1 GLY 133 HA2 0.19 0.19 0.51 -0.51 4.01 4.38 1zz3D1 GLY 133 HA3 0.14 -0.02 0.45 -0.51 4.01 4.07 1zz3D1 TYR 134 H 0.30 0.63 0.22 -0.55 8.29 8.89 1zz3D1 TYR 134 HA 0.23 0.14 0.88 -0.75 4.56 5.06 1zz3D1 TYR 134 HB2 0.13 0.06 -0.06 -0.04 3.06 3.15 1zz3D1 TYR 134 HB3 0.29 -0.02 0.12 -0.04 2.98 3.32 1zz3D1 TYR 134 HD2 0.00 0.00 -0.36 -0.04 7.15 6.75 1zz3D1 TYR 134 HE2 0.28 -0.04 -0.13 -0.04 6.85 6.92 1zz3D1 ALA 135 H -0.14 0.95 0.28 -0.55 8.40 8.95 1zz3D1 ALA 135 HA 0.03 0.03 0.91 -0.75 4.34 4.56 1zz3D1 ALA 135 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 1zz3D1 LEU 136 H 0.04 0.59 0.20 -0.55 8.37 8.66 1zz3D1 LEU 136 HA 0.33 0.02 0.66 -0.75 4.35 4.60 1zz3D1 LEU 136 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 1zz3D1 LEU 136 HB3 0.14 0.11 0.24 -0.04 1.64 2.09 1zz3D1 LEU 136 HG 0.45 -0.02 0.03 -0.04 1.64 2.06 1zz3D1 LEU 136 HD13 0.30 0.01 -0.04 -0.04 0.93 1.16 1zz3D1 LEU 136 HD23 -0.79 -0.00 -0.06 -0.04 0.89 -0.01 1zz3D1 VAL 137 H -0.04 0.19 0.13 -0.55 8.24 7.97 1zz3D1 VAL 137 HA -1.25 0.08 0.42 -0.75 4.13 2.63 1zz3D1 VAL 137 HB -0.53 -0.05 0.12 -0.04 2.12 1.62 1zz3D1 VAL 137 HG13 -0.15 0.01 -0.11 -0.04 0.97 0.69 1zz3D1 VAL 137 HG23 -0.14 -0.01 -0.04 -0.04 0.95 0.72 1zz3D1 ASN 138 H -1.08 0.25 0.18 -0.55 8.53 7.34 1zz3D1 ASN 138 HA -0.11 -0.01 0.20 -0.75 4.76 4.09 1zz3D1 ASN 138 HB2 0.01 0.11 -0.05 -0.04 2.88 2.91 1zz3D1 ASN 138 HB3 -0.06 0.02 0.13 -0.04 2.79 2.85 1zz3D1 ASN 138 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 1zz3D1 ASN 138 HD22 0.07 0.41 0.16 -0.04 7.74 8.33 1zz3D1 PRO 139 HA -0.00 0.12 0.39 -0.51 4.44 4.43 1zz3D1 PRO 139 HB2 0.02 0.16 0.19 -0.04 2.28 2.61 1zz3D1 PRO 139 HB3 -0.00 0.05 0.18 -0.04 2.02 2.20 1zz3D1 PRO 139 HG2 -0.03 -0.05 0.13 -0.04 2.03 2.04 1zz3D1 PRO 139 HG3 -0.04 -0.00 0.12 -0.04 2.03 2.06 1zz3D1 PRO 139 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 1zz3D1 PRO 139 HD3 -0.02 0.08 0.19 -0.04 3.65 3.86 1zz3D1 PRO 140 HA -0.00 0.25 0.50 -0.51 4.44 4.68 1zz3D1 PRO 140 HB2 0.09 -0.24 0.02 -0.04 2.28 2.11 1zz3D1 PRO 140 HB3 0.07 0.19 -0.04 -0.04 2.02 2.19 1zz3D1 PRO 140 HG2 0.21 0.01 -0.32 -0.04 2.03 1.88 1zz3D1 PRO 140 HG3 0.29 0.03 -0.05 -0.04 2.03 2.26 1zz3D1 PRO 140 HD2 0.11 0.32 0.22 -0.04 3.68 4.29 1zz3D1 PRO 140 HD3 0.10 0.16 0.16 -0.04 3.65 4.03 1zz3D1 GLY 141 H 0.04 -0.01 0.22 -0.55 8.43 8.13 1zz3D1 GLY 141 HA2 0.10 0.45 0.98 -0.51 4.01 5.04 1zz3D1 GLY 141 HA3 0.09 -0.23 0.36 -0.51 4.01 3.71 1zz3D1 HIS 142 H 0.17 0.05 0.14 -0.55 8.41 8.23 1zz3D1 HIS 142 HA -0.01 0.10 -0.08 -0.75 4.63 3.89 1zz3D1 HIS 142 HB2 -0.07 0.05 0.10 -0.04 3.26 3.30 1zz3D1 HIS 142 HB3 -0.06 -0.02 0.10 -0.04 3.20 3.18 1zz3D1 HIS 142 HD2 -0.36 -0.12 -0.02 -0.04 6.97 6.43 1zz3D1 HIS 142 HE1 0.11 0.24 -0.23 -0.04 7.75 7.82 1zz3D1 HIS 143 H 0.01 0.09 -0.33 -0.55 8.41 7.64 1zz3D1 HIS 143 HA -0.19 -0.04 0.86 -0.75 4.63 4.50 1zz3D1 HIS 143 HB2 0.02 0.25 -0.24 -0.04 3.26 3.25 1zz3D1 HIS 143 HB3 -0.01 -0.04 -0.12 -0.04 3.20 2.98 1zz3D1 HIS 143 HD2 -0.00 0.32 0.01 -0.04 6.97 7.25 1zz3D1 HIS 143 HE1 0.06 0.16 -0.21 -0.04 7.75 7.71 1zz3D1 ALA 144 H 0.10 0.36 -0.23 -0.55 8.40 8.08 1zz3D1 ALA 144 HA 0.01 0.09 0.38 -0.75 4.34 4.07 1zz3D1 ALA 144 HB3 0.09 0.04 -0.20 -0.04 1.41 1.29 1zz3D1 PRO 145 HA -0.02 0.27 0.65 -0.51 4.44 4.82 1zz3D1 PRO 145 HB2 -0.05 -0.09 0.11 -0.04 2.28 2.21 1zz3D1 PRO 145 HB3 -0.06 0.08 0.02 -0.04 2.02 2.02 1zz3D1 PRO 145 HG2 -0.08 -0.16 -0.16 -0.04 2.03 1.60 1zz3D1 PRO 145 HG3 -0.07 0.06 -0.06 -0.04 2.03 1.91 1zz3D1 PRO 145 HD2 -0.10 0.20 -0.05 -0.04 3.68 3.69 1zz3D1 PRO 145 HD3 -0.04 0.32 0.13 -0.04 3.65 4.01 1zz3D1 HIS 146 H 0.02 0.14 0.09 -0.55 8.41 8.12 1zz3D1 HIS 146 HA -0.15 0.33 0.45 -0.75 4.63 4.50 1zz3D1 HIS 146 HB2 -0.16 0.11 0.11 -0.04 3.26 3.28 1zz3D1 HIS 146 HB3 -0.08 -0.09 0.11 -0.04 3.20 3.10 1zz3D1 HIS 146 HD2 -0.03 -0.06 -0.10 -0.04 6.97 6.73 1zz3D1 HIS 146 HE1 -0.09 0.17 -0.40 -0.04 7.75 7.38 1zz3D1 ASN 147 H -0.01 0.07 -0.28 -0.55 8.53 7.76 1zz3D1 ASN 147 HA -0.06 0.04 0.74 -0.75 4.76 4.73 1zz3D1 ASN 147 HB2 0.05 -0.00 -0.07 -0.04 2.88 2.82 1zz3D1 ASN 147 HB3 -0.00 0.05 0.03 -0.04 2.79 2.82 1zz3D1 ASN 147 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 1zz3D1 ASN 147 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1zz3D1 ALA 148 H -0.31 0.49 -0.22 -0.55 8.40 7.82 1zz3D1 ALA 148 HA -0.28 0.08 0.52 -0.75 4.34 3.91 1zz3D1 ALA 148 HB3 -0.10 0.04 -0.08 -0.04 1.41 1.22 1zz3D1 ALA 149 H -0.07 0.14 0.14 -0.55 8.40 8.07 1zz3D1 ALA 149 HA -0.08 0.28 0.80 -0.75 4.34 4.58 1zz3D1 ALA 149 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1zz3D1 MET 150 H 0.02 0.63 0.08 -0.55 8.47 8.65 1zz3D1 MET 150 HA 0.01 -0.07 0.57 -0.75 4.52 4.27 1zz3D1 MET 150 HB2 -0.03 0.12 -0.56 -0.04 2.15 1.65 1zz3D1 MET 150 HB3 0.04 0.16 -0.36 -0.04 2.03 1.83 1zz3D1 MET 150 HG2 0.03 -0.06 -0.14 -0.04 2.63 2.42 1zz3D1 MET 150 HG3 -0.00 -0.05 0.05 -0.04 2.56 2.52 1zz3D1 MET 150 HE3 -0.30 -0.01 -0.03 -0.04 2.10 1.72 1zz3D1 GLY 151 H -0.03 0.13 0.03 -0.55 8.43 8.02 1zz3D1 GLY 151 HA2 -0.55 0.08 0.25 -0.51 4.01 3.28 1zz3D1 GLY 151 HA3 -0.22 0.09 0.18 -0.51 4.01 3.54 1zz3D1 PHE 152 H 0.09 -0.01 -0.28 -0.55 8.34 7.58 1zz3D1 PHE 152 HA 0.01 -0.00 0.22 -0.75 4.62 4.09 1zz3D1 PHE 152 HB2 0.12 0.10 0.16 -0.04 3.15 3.49 1zz3D1 PHE 152 HB3 0.07 0.02 0.15 -0.04 3.06 3.25 1zz3D1 PHE 152 HD2 0.12 0.02 -0.02 -0.04 7.28 7.36 1zz3D1 PHE 152 HE2 -0.14 0.06 0.01 -0.04 7.38 7.26 1zz3D1 PHE 152 HZ -0.15 0.00 0.00 -0.04 7.32 7.13 1zz3D1 CYS 153 H 0.12 0.44 -0.67 -0.55 8.50 7.84 1zz3D1 CYS 153 HA 0.09 0.34 0.63 -0.75 4.58 4.88 1zz3D1 CYS 153 HB2 0.11 0.05 -0.09 -0.04 2.97 3.00 1zz3D1 CYS 153 HB3 0.10 0.09 -0.15 -0.04 2.97 2.97 1zz3D1 ILE 154 H -0.04 0.24 0.16 -0.55 8.25 8.06 1zz3D1 ILE 154 HA -0.16 0.08 0.75 -0.75 4.18 4.10 1zz3D1 ILE 154 HB -0.35 -0.04 0.11 -0.04 1.89 1.58 1zz3D1 ILE 154 HG12 -0.09 0.07 -0.04 -0.04 1.49 1.39 1zz3D1 ILE 154 HG13 -0.16 -0.01 -0.04 -0.04 1.21 0.96 1zz3D1 ILE 154 HG23 -0.93 -0.00 -0.16 -0.04 0.93 -0.20 1zz3D1 ILE 154 HD13 -0.10 0.01 -0.31 -0.04 0.88 0.44 1zz3D1 PHE 155 H -0.04 0.17 0.16 -0.55 8.34 8.07 1zz3D1 PHE 155 HA -0.20 0.31 0.72 -0.75 4.62 4.70 1zz3D1 PHE 155 HB2 0.02 -0.03 -0.07 -0.04 3.15 3.03 1zz3D1 PHE 155 HB3 0.10 0.03 -0.09 -0.04 3.06 3.06 1zz3D1 PHE 155 HD2 -0.28 0.07 -0.13 -0.04 7.28 6.91 1zz3D1 PHE 155 HE2 -0.26 -0.01 -0.19 -0.04 7.38 6.87 1zz3D1 PHE 155 HZ -0.18 -0.00 -0.11 -0.04 7.32 6.99 1zz3D1 ASN 156 H 1.02 0.28 -0.03 -0.55 8.53 9.25 1zz3D1 ASN 156 HA 0.19 0.10 0.56 -0.75 4.76 4.85 1zz3D1 ASN 156 HB2 0.23 0.37 0.01 -0.04 2.88 3.45 1zz3D1 ASN 156 HB3 0.11 -0.02 0.09 -0.04 2.79 2.93 1zz3D1 ASN 156 HD21 0.09 -0.18 -0.19 -0.04 7.03 6.71 1zz3D1 ASN 156 HD22 0.08 0.51 -0.26 -0.04 7.74 8.03 1zz3D1 ASN 157 H 0.12 0.26 0.15 -0.55 8.53 8.51 1zz3D1 ASN 157 HA 0.09 0.05 0.21 -0.75 4.76 4.36 1zz3D1 ASN 157 HB2 0.01 -0.08 0.06 -0.04 2.88 2.83 1zz3D1 ASN 157 HB3 -0.00 0.07 -0.05 -0.04 2.79 2.78 1zz3D1 ASN 157 HD21 -0.01 0.45 -0.04 -0.04 7.03 7.39 1zz3D1 ASN 157 HD22 -0.02 -0.10 -0.02 -0.04 7.74 7.56 1zz3D1 THR 158 H 0.06 0.03 -0.19 -0.55 8.28 7.62 1zz3D1 THR 158 HA 0.01 0.14 0.26 -0.75 4.39 4.04 1zz3D1 THR 158 HB -0.01 0.13 -0.08 -0.04 4.32 4.31 1zz3D1 THR 158 HG23 -0.08 -0.00 -0.11 -0.04 1.22 0.99 1zz3D1 SER 159 H 0.17 0.03 -0.37 -0.55 8.46 7.74 1zz3D1 SER 159 HA 0.52 0.14 0.52 -0.75 4.49 4.92 1zz3D1 SER 159 HB2 0.10 0.04 0.02 -0.04 3.95 4.07 1zz3D1 SER 159 HB3 0.14 0.11 -0.04 -0.04 3.93 4.10 1zz3D1 VAL 160 H 0.14 0.54 -0.10 -0.55 8.24 8.28 1zz3D1 VAL 160 HA 0.12 0.12 0.43 -0.75 4.13 4.05 1zz3D1 VAL 160 HB 0.08 0.06 0.03 -0.04 2.12 2.25 1zz3D1 VAL 160 HG13 0.02 0.03 -0.26 -0.04 0.97 0.72 1zz3D1 VAL 160 HG23 0.10 0.03 -0.10 -0.04 0.95 0.95 1zz3D1 ALA 161 H 0.08 0.49 -0.22 -0.55 8.40 8.21 1zz3D1 ALA 161 HA 0.06 -0.00 0.37 -0.75 4.34 4.01 1zz3D1 ALA 161 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 1zz3D1 ALA 162 H 0.12 0.48 -0.21 -0.55 8.40 8.24 1zz3D1 ALA 162 HA -0.03 0.04 0.32 -0.75 4.34 3.93 1zz3D1 ALA 162 HB3 -0.11 0.03 0.03 -0.04 1.41 1.31 1zz3D1 GLY 163 H 0.32 0.61 -0.27 -0.55 8.43 8.54 1zz3D1 GLY 163 HA2 0.35 0.05 0.34 -0.51 4.01 4.25 1zz3D1 GLY 163 HA3 0.31 0.09 0.23 -0.51 4.01 4.12 1zz3D1 TYR 164 H 0.24 0.48 -0.25 -0.55 8.29 8.21 1zz3D1 TYR 164 HA 0.03 -0.04 0.48 -0.75 4.56 4.28 1zz3D1 TYR 164 HB2 0.03 -0.00 0.11 -0.04 3.06 3.15 1zz3D1 TYR 164 HB3 0.02 0.20 0.14 -0.04 2.98 3.30 1zz3D1 TYR 164 HD2 0.01 0.02 -0.14 -0.04 7.15 7.00 1zz3D1 TYR 164 HE2 0.00 0.00 -0.07 -0.04 6.85 6.74 1zz3D1 ALA 165 H 0.15 0.55 -0.18 -0.55 8.40 8.37 1zz3D1 ALA 165 HA 0.03 -0.02 0.32 -0.75 4.34 3.91 1zz3D1 ALA 165 HB3 0.02 0.04 0.02 -0.04 1.41 1.46 1zz3D1 ARG 166 H -0.00 0.51 -0.22 -0.55 8.46 8.19 1zz3D1 ARG 166 HA -0.05 0.31 0.49 -0.75 4.34 4.34 1zz3D1 ARG 166 HB2 0.05 -0.01 0.15 -0.04 1.90 2.05 1zz3D1 ARG 166 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 1zz3D1 ARG 166 HG2 -0.12 -0.03 -0.09 -0.04 1.67 1.39 1zz3D1 ARG 166 HG3 -0.17 -0.10 -0.14 -0.04 1.67 1.22 1zz3D1 ARG 166 HD2 -0.07 0.33 -0.18 -0.04 3.22 3.27 1zz3D1 ARG 166 HD3 -0.14 0.08 -0.26 -0.04 3.22 2.87 1zz3D1 ALA 167 H -0.02 0.63 0.03 -0.55 8.40 8.50 1zz3D1 ALA 167 HA -0.03 0.09 0.29 -0.75 4.34 3.93 1zz3D1 ALA 167 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.41 1zz3D1 VAL 168 H -0.26 0.55 0.08 -0.55 8.24 8.06 1zz3D1 VAL 168 HA -0.18 0.10 0.70 -0.75 4.13 3.99 1zz3D1 VAL 168 HB -1.23 0.12 0.13 -0.04 2.12 1.10 1zz3D1 VAL 168 HG13 -0.32 -0.02 -0.11 -0.04 0.97 0.48 1zz3D1 VAL 168 HG23 -0.26 -0.04 -0.03 -0.04 0.95 0.57 1zz3D1 LEU 169 H -0.25 0.32 0.02 -0.55 8.37 7.92 1zz3D1 LEU 169 HA -0.09 0.08 0.55 -0.75 4.35 4.14 1zz3D1 LEU 169 HB2 -0.05 0.19 0.14 -0.04 1.64 1.88 1zz3D1 LEU 169 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 1zz3D1 LEU 169 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 1zz3D1 LEU 169 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1zz3D1 LEU 169 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 1zz3D1 GLY 170 H -0.09 0.13 -0.46 -0.55 8.43 7.47 1zz3D1 GLY 170 HA2 -0.05 0.15 0.25 -0.51 4.01 3.85 1zz3D1 GLY 170 HA3 -0.04 -0.04 0.28 -0.51 4.01 3.70 1zz3D1 MET 171 H -0.05 0.43 -0.08 -0.55 8.47 8.22 1zz3D1 MET 171 HA -0.04 0.06 0.62 -0.75 4.52 4.39 1zz3D1 MET 171 HB2 -0.05 -0.06 -0.26 -0.04 2.15 1.75 1zz3D1 MET 171 HB3 -0.05 -0.04 -0.06 -0.04 2.03 1.84 1zz3D1 MET 171 HG2 -0.03 0.05 -0.04 -0.04 2.63 2.58 1zz3D1 MET 171 HG3 -0.03 0.04 -0.09 -0.04 2.56 2.44 1zz3D1 MET 171 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1zz3D1 GLU 172 H -0.06 0.11 0.21 -0.55 8.60 8.31 1zz3D1 GLU 172 HA -0.06 0.14 0.65 -0.75 4.29 4.26 1zz3D1 GLU 172 HB2 -0.09 0.01 0.15 -0.04 2.09 2.12 1zz3D1 GLU 172 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.90 1zz3D1 GLU 172 HG2 -0.05 0.07 0.06 -0.04 2.34 2.37 1zz3D1 GLU 172 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 1zz3D1 ARG 173 H -0.09 0.05 0.11 -0.55 8.46 7.97 1zz3D1 ARG 173 HA -0.07 0.40 0.98 -0.75 4.34 4.90 1zz3D1 ARG 173 HB2 -0.25 -0.03 0.13 -0.04 1.90 1.72 1zz3D1 ARG 173 HB3 -0.42 0.04 -0.08 -0.04 1.80 1.30 1zz3D1 ARG 173 HG2 -0.26 0.08 -0.05 -0.04 1.67 1.41 1zz3D1 ARG 173 HG3 -0.21 -0.19 -0.34 -0.04 1.67 0.89 1zz3D1 ARG 173 HD2 -1.09 0.11 -0.04 -0.04 3.22 2.16 1zz3D1 ARG 173 HD3 -0.36 -0.09 -0.02 -0.04 3.22 2.71 1zz3D1 VAL 174 H -0.03 0.74 0.34 -0.55 8.24 8.75 1zz3D1 VAL 174 HA -0.03 0.14 0.96 -0.75 4.13 4.44 1zz3D1 VAL 174 HB -0.26 -0.01 0.08 -0.04 2.12 1.89 1zz3D1 VAL 174 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 1zz3D1 VAL 174 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.58 1zz3D1 ALA 175 H -0.02 0.55 0.37 -0.55 8.40 8.76 1zz3D1 ALA 175 HA -0.15 0.33 1.07 -0.75 4.34 4.84 1zz3D1 ALA 175 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 1zz3D1 ILE 176 H -0.13 0.84 0.29 -0.55 8.25 8.70 1zz3D1 ILE 176 HA -0.12 0.28 1.03 -0.75 4.18 4.62 1zz3D1 ILE 176 HB -0.05 0.02 0.13 -0.04 1.89 1.94 1zz3D1 ILE 176 HG12 -0.10 0.01 -0.13 -0.04 1.49 1.23 1zz3D1 ILE 176 HG13 -0.20 0.08 -0.37 -0.04 1.21 0.68 1zz3D1 ILE 176 HG23 -0.03 -0.06 -0.20 -0.04 0.93 0.60 1zz3D1 ILE 176 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.56 1zz3D1 LEU 177 H -0.16 0.72 0.33 -0.55 8.37 8.72 1zz3D1 LEU 177 HA -0.02 0.23 0.96 -0.75 4.35 4.76 1zz3D1 LEU 177 HB2 -0.04 0.09 -0.02 -0.04 1.64 1.63 1zz3D1 LEU 177 HB3 -0.17 0.01 0.13 -0.04 1.64 1.57 1zz3D1 LEU 177 HG 0.01 -0.14 -0.35 -0.04 1.64 1.12 1zz3D1 LEU 177 HD13 0.14 0.01 -0.14 -0.04 0.93 0.90 1zz3D1 LEU 177 HD23 0.15 0.01 -0.11 -0.04 0.89 0.90 1zz3D1 ASP 178 H 0.06 0.78 0.33 -0.55 8.40 9.02 1zz3D1 ASP 178 HA -0.14 0.06 0.99 -0.75 4.63 4.79 1zz3D1 ASP 178 HB2 0.03 -0.06 0.02 -0.04 2.71 2.66 1zz3D1 ASP 178 HB3 0.13 0.21 0.34 -0.04 2.70 3.34 1zz3D1 TRP 179 H -0.21 0.40 0.31 -0.55 7.97 7.92 1zz3D1 TRP 179 HA 0.19 0.31 0.99 -0.75 4.62 5.35 1zz3D1 TRP 179 HB2 0.24 -0.04 0.10 -0.04 3.23 3.49 1zz3D1 TRP 179 HB3 0.16 0.04 -0.07 -0.04 3.23 3.32 1zz3D1 TRP 179 HD1 0.04 -0.01 -0.38 -0.04 7.22 6.83 1zz3D1 TRP 179 HE1 -0.23 -0.02 -0.11 -0.04 10.20 9.80 1zz3D1 TRP 179 HE3 0.15 0.02 -0.13 -0.04 7.59 7.59 1zz3D1 TRP 179 HZ2 0.44 -0.01 -0.09 -0.04 7.44 7.74 1zz3D1 TRP 179 HZ3 0.19 0.13 -0.21 -0.04 7.13 7.20 1zz3D1 TRP 179 HH2 0.55 0.05 -0.17 -0.04 7.19 7.57 1zz3D1 ASP 180 H 0.07 0.16 0.13 -0.55 8.40 8.21 1zz3D1 ASP 180 HA 0.18 -0.16 0.58 -0.75 4.63 4.48 1zz3D1 ASP 180 HB2 -0.18 -0.08 0.15 -0.04 2.71 2.56 1zz3D1 ASP 180 HB3 -0.07 0.19 0.08 -0.04 2.70 2.86 1zz3D1 VAL 181 H 0.15 -0.14 -0.00 -0.55 8.24 7.70 1zz3D1 VAL 181 HA 0.25 0.21 0.19 -0.75 4.13 4.03 1zz3D1 VAL 181 HB 0.11 -0.15 -0.34 -0.04 2.12 1.70 1zz3D1 VAL 181 HG13 -0.39 0.02 -0.25 -0.04 0.97 0.31 1zz3D1 VAL 181 HG23 0.13 -0.01 0.03 -0.04 0.95 1.07 1zz3D1 HIS 182 H 0.26 -0.10 -0.44 -0.55 8.41 7.58 1zz3D1 HIS 182 HA 0.30 0.10 0.78 -0.75 4.63 5.05 1zz3D1 HIS 182 HB2 0.52 -0.14 -0.09 -0.04 3.26 3.51 1zz3D1 HIS 182 HB3 0.48 0.36 0.05 -0.04 3.20 4.05 1zz3D1 HIS 182 HD2 0.25 -0.01 -0.13 -0.04 6.97 7.04 1zz3D1 HIS 182 HE1 0.34 -0.12 -0.06 -0.04 7.75 7.87 1zz3D1 HIS 183 H 0.23 0.30 0.17 -0.55 8.41 8.57 1zz3D1 HIS 183 HA -0.24 0.10 0.27 -0.75 4.63 4.00 1zz3D1 HIS 183 HB2 -0.73 0.05 -0.06 -0.04 3.26 2.49 1zz3D1 HIS 183 HB3 -0.20 0.05 0.03 -0.04 3.20 3.03 1zz3D1 HIS 183 HD2 -0.14 0.04 -0.12 -0.04 6.97 6.70 1zz3D1 HIS 183 HE1 -0.03 0.03 -0.10 -0.04 7.75 7.61 1zz3D1 GLY 184 H 0.04 0.23 0.07 -0.55 8.43 8.23 1zz3D1 GLY 184 HA2 -0.54 0.02 0.45 -0.51 4.01 3.43 1zz3D1 GLY 184 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 1zz3D1 ASN 185 H -0.46 0.53 -0.15 -0.55 8.53 7.91 1zz3D1 ASN 185 HA -0.46 0.04 0.16 -0.75 4.76 3.75 1zz3D1 ASN 185 HB2 -0.12 0.01 -0.01 -0.04 2.88 2.71 1zz3D1 ASN 185 HB3 -0.20 0.01 0.01 -0.04 2.79 2.56 1zz3D1 ASN 185 HD21 -0.08 0.16 -0.04 -0.04 7.03 7.03 1zz3D1 ASN 185 HD22 -0.11 -0.05 -0.19 -0.04 7.74 7.35 1zz3D1 GLY 186 H -0.12 0.29 -0.08 -0.55 8.43 7.97 1zz3D1 GLY 186 HA2 -0.05 -0.02 0.08 -0.51 4.01 3.51 1zz3D1 GLY 186 HA3 -0.01 0.09 -0.65 -0.51 4.01 2.93 1zz3D1 THR 187 H 0.00 0.24 -0.18 -0.55 8.28 7.80 1zz3D1 THR 187 HA 0.14 0.03 0.35 -0.75 4.39 4.16 1zz3D1 THR 187 HB 0.11 0.13 0.01 -0.04 4.32 4.54 1zz3D1 THR 187 HG23 0.28 0.01 -0.11 -0.04 1.22 1.36 1zz3D1 GLN 188 H 0.04 0.47 -0.25 -0.55 8.47 8.19 1zz3D1 GLN 188 HA 0.29 0.12 0.34 -0.75 4.36 4.35 1zz3D1 GLN 188 HB2 0.20 0.00 -0.06 -0.04 2.15 2.25 1zz3D1 GLN 188 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 1zz3D1 GLN 188 HG2 0.31 -0.01 -0.33 -0.04 2.40 2.33 1zz3D1 GLN 188 HG3 0.56 0.07 -0.11 -0.04 2.39 2.86 1zz3D1 GLN 188 HE21 0.19 -0.13 -0.04 -0.04 6.97 6.95 1zz3D1 GLN 188 HE22 -0.11 0.03 -0.10 -0.04 7.69 7.47 1zz3D1 ASP 189 H -0.00 0.49 -0.26 -0.55 8.40 8.08 1zz3D1 ASP 189 HA -0.10 0.01 0.44 -0.75 4.63 4.23 1zz3D1 ASP 189 HB2 -0.14 0.02 0.12 -0.04 2.71 2.68 1zz3D1 ASP 189 HB3 -0.07 0.09 0.24 -0.04 2.70 2.91 1zz3D1 ILE 190 H -0.08 0.50 -0.13 -0.55 8.25 7.99 1zz3D1 ILE 190 HA -0.28 -0.04 0.31 -0.75 4.18 3.41 1zz3D1 ILE 190 HB -0.50 0.03 0.15 -0.04 1.89 1.52 1zz3D1 ILE 190 HG12 -0.23 0.06 0.00 -0.04 1.49 1.28 1zz3D1 ILE 190 HG13 -0.15 -0.03 0.08 -0.04 1.21 1.08 1zz3D1 ILE 190 HG23 -1.30 -0.00 -0.04 -0.04 0.93 -0.45 1zz3D1 ILE 190 HD13 -0.24 -0.02 -0.16 -0.04 0.88 0.42 1zz3D1 TRP 191 H 0.10 0.40 -0.25 -0.55 7.97 7.68 1zz3D1 TRP 191 HA 0.05 0.11 0.72 -0.75 4.62 4.75 1zz3D1 TRP 191 HB2 0.06 0.08 0.06 -0.04 3.23 3.39 1zz3D1 TRP 191 HB3 0.03 0.17 0.23 -0.04 3.23 3.62 1zz3D1 TRP 191 HD1 0.03 0.07 -0.01 -0.04 7.22 7.27 1zz3D1 TRP 191 HE1 0.00 -0.21 -0.04 -0.04 10.20 9.92 1zz3D1 TRP 191 HE3 0.01 -0.01 -0.00 -0.04 7.59 7.55 1zz3D1 TRP 191 HZ2 0.00 0.06 0.01 -0.04 7.44 7.47 1zz3D1 TRP 191 HZ3 0.00 -0.00 -0.06 -0.04 7.13 7.03 1zz3D1 TRP 191 HH2 0.01 -0.02 -0.08 -0.04 7.19 7.06 1zz3D1 TRP 192 H 0.32 0.33 -0.42 -0.55 7.97 7.65 1zz3D1 TRP 192 HA 0.09 0.08 0.33 -0.75 4.62 4.37 1zz3D1 TRP 192 HB2 0.02 0.15 0.21 -0.04 3.23 3.57 1zz3D1 TRP 192 HB3 0.00 -0.05 0.10 -0.04 3.23 3.24 1zz3D1 TRP 192 HD1 0.02 -0.00 -0.13 -0.04 7.22 7.07 1zz3D1 TRP 192 HE1 0.04 -0.01 -0.14 -0.04 10.20 10.05 1zz3D1 TRP 192 HE3 0.07 0.28 -0.07 -0.04 7.59 7.82 1zz3D1 TRP 192 HZ2 0.05 0.05 -0.04 -0.04 7.44 7.46 1zz3D1 TRP 192 HZ3 0.07 0.08 -0.21 -0.04 7.13 7.04 1zz3D1 TRP 192 HH2 0.05 -0.07 0.04 -0.04 7.19 7.17 1zz3D1 ASN 193 H 0.20 0.14 -0.19 -0.55 8.53 8.14 1zz3D1 ASN 193 HA -0.04 0.30 0.73 -0.75 4.76 4.99 1zz3D1 ASN 193 HB2 0.08 0.05 0.04 -0.04 2.88 3.00 1zz3D1 ASN 193 HB3 0.06 -0.06 0.17 -0.04 2.79 2.91 1zz3D1 ASN 193 HD21 0.21 -0.04 -0.03 -0.04 7.03 7.14 1zz3D1 ASN 193 HD22 0.11 0.07 0.00 -0.04 7.74 7.88 1zz3D1 ASP 194 H 0.14 0.63 -0.40 -0.55 8.40 8.22 1zz3D1 ASP 194 HA 0.07 0.16 0.78 -0.75 4.63 4.89 1zz3D1 ASP 194 HB2 0.25 -0.08 -0.07 -0.04 2.71 2.77 1zz3D1 ASP 194 HB3 0.43 0.09 0.18 -0.04 2.70 3.37 1zz3D1 PRO 195 HA -0.27 0.22 0.49 -0.51 4.44 4.37 1zz3D1 PRO 195 HB2 -0.65 0.04 0.03 -0.04 2.28 1.66 1zz3D1 PRO 195 HB3 -0.42 0.31 0.08 -0.04 2.02 1.95 1zz3D1 PRO 195 HG2 -0.13 0.01 -0.03 -0.04 2.03 1.83 1zz3D1 PRO 195 HG3 -0.10 0.03 -0.02 -0.04 2.03 1.90 1zz3D1 PRO 195 HD2 -0.02 0.00 0.18 -0.04 3.68 3.81 1zz3D1 PRO 195 HD3 -0.02 0.06 -0.17 -0.04 3.65 3.48 1zz3D1 SER 196 H -0.04 -0.02 -0.35 -0.55 8.46 7.49 1zz3D1 SER 196 HA -0.05 0.20 0.59 -0.75 4.49 4.48 1zz3D1 SER 196 HB2 -0.07 0.31 0.19 -0.04 3.95 4.34 1zz3D1 SER 196 HB3 -0.04 -0.08 0.09 -0.04 3.93 3.86 1zz3D1 VAL 197 H -0.12 0.29 -0.34 -0.55 8.24 7.51 1zz3D1 VAL 197 HA -0.29 0.36 0.81 -0.75 4.13 4.24 1zz3D1 VAL 197 HB -0.92 -0.01 0.10 -0.04 2.12 1.25 1zz3D1 VAL 197 HG13 -0.99 -0.04 -0.21 -0.04 0.97 -0.31 1zz3D1 VAL 197 HG23 -1.42 -0.03 -0.23 -0.04 0.95 -0.78 1zz3D1 LEU 198 H -0.34 0.41 0.18 -0.55 8.37 8.08 1zz3D1 LEU 198 HA -0.23 0.35 0.81 -0.75 4.35 4.54 1zz3D1 LEU 198 HB2 -1.57 0.13 0.06 -0.04 1.64 0.22 1zz3D1 LEU 198 HB3 -0.75 -0.10 0.15 -0.04 1.64 0.90 1zz3D1 LEU 198 HG -0.22 -0.14 -0.49 -0.04 1.64 0.75 1zz3D1 LEU 198 HD13 -0.17 0.06 -0.12 -0.04 0.93 0.65 1zz3D1 LEU 198 HD23 -0.27 -0.02 -0.16 -0.04 0.89 0.40 1zz3D1 THR 199 H -0.04 0.64 0.24 -0.55 8.28 8.57 1zz3D1 THR 199 HA -0.03 0.15 0.99 -0.75 4.39 4.74 1zz3D1 THR 199 HB 0.13 -0.15 -0.12 -0.04 4.32 4.14 1zz3D1 THR 199 HG23 0.15 0.04 -0.23 -0.04 1.22 1.13 1zz3D1 ILE 200 H 0.01 0.70 0.37 -0.55 8.25 8.78 1zz3D1 ILE 200 HA 0.06 0.35 1.07 -0.75 4.18 4.91 1zz3D1 ILE 200 HB 0.03 -0.13 0.15 -0.04 1.89 1.90 1zz3D1 ILE 200 HG12 -0.02 0.08 -0.17 -0.04 1.49 1.34 1zz3D1 ILE 200 HG13 -0.05 -0.04 -0.53 -0.04 1.21 0.55 1zz3D1 ILE 200 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.74 1zz3D1 ILE 200 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.65 1zz3D1 SER 201 H 0.17 0.68 0.31 -0.55 8.46 9.08 1zz3D1 SER 201 HA 0.23 0.23 1.11 -0.75 4.49 5.30 1zz3D1 SER 201 HB2 0.26 -0.04 -0.03 -0.04 3.95 4.10 1zz3D1 SER 201 HB3 0.48 0.00 0.07 -0.04 3.93 4.44 1zz3D1 LEU 202 H 0.26 0.53 0.26 -0.55 8.37 8.87 1zz3D1 LEU 202 HA -0.04 0.20 0.86 -0.75 4.35 4.62 1zz3D1 LEU 202 HB2 0.34 -0.05 0.06 -0.04 1.64 1.95 1zz3D1 LEU 202 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.63 1zz3D1 LEU 202 HG 0.23 0.01 -0.08 -0.04 1.64 1.76 1zz3D1 LEU 202 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.08 1zz3D1 LEU 202 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 1zz3D1 HIS 203 H -0.35 0.51 0.11 -0.55 8.41 8.13 1zz3D1 HIS 203 HA 0.21 0.06 0.30 -0.75 4.63 4.43 1zz3D1 HIS 203 HB2 0.19 0.06 -0.16 -0.04 3.26 3.32 1zz3D1 HIS 203 HB3 0.25 0.18 -0.69 -0.04 3.20 2.89 1zz3D1 HIS 203 HD2 0.07 -0.04 -0.34 -0.04 6.97 6.62 1zz3D1 HIS 203 HE1 0.06 0.02 -0.08 -0.04 7.75 7.70 1zz3D1 GLN 204 H 0.22 0.52 0.26 -0.55 8.47 8.92 1zz3D1 GLN 204 HA 0.11 0.19 0.70 -0.75 4.36 4.61 1zz3D1 GLN 204 HB2 0.14 -0.10 0.11 -0.04 2.15 2.26 1zz3D1 GLN 204 HB3 0.14 -0.00 0.18 -0.04 2.02 2.30 1zz3D1 GLN 204 HG2 0.11 0.16 -0.27 -0.04 2.40 2.36 1zz3D1 GLN 204 HG3 0.10 0.03 -0.05 -0.04 2.39 2.43 1zz3D1 GLN 204 HE21 0.10 -0.01 0.00 -0.04 6.97 7.02 1zz3D1 GLN 204 HE22 0.09 0.15 -0.06 -0.04 7.69 7.83 1zz3D1 HIS 205 H 0.17 0.71 0.28 -0.55 8.41 9.02 1zz3D1 HIS 205 HA 0.09 0.01 0.32 -0.75 4.63 4.29 1zz3D1 HIS 205 HB2 -0.02 0.03 -0.06 -0.04 3.26 3.17 1zz3D1 HIS 205 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.21 1zz3D1 HIS 205 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.81 1zz3D1 HIS 205 HE1 -0.90 -0.07 -0.12 -0.04 7.75 6.61 1zz3D1 LEU 206 H -0.17 0.20 0.17 -0.55 8.37 8.03 1zz3D1 LEU 206 HA -0.22 0.08 0.30 -0.75 4.35 3.75 1zz3D1 LEU 206 HB2 -0.25 0.18 -0.06 -0.04 1.64 1.47 1zz3D1 LEU 206 HB3 -0.19 -0.07 0.19 -0.04 1.64 1.52 1zz3D1 LEU 206 HG -1.66 -0.05 -0.23 -0.04 1.64 -0.34 1zz3D1 LEU 206 HD13 -0.20 0.01 -0.05 -0.04 0.93 0.65 1zz3D1 LEU 206 HD23 -0.47 -0.01 0.05 -0.04 0.89 0.42 1zz3D1 CYS 207 H 0.09 0.34 -0.31 -0.55 8.50 8.07 1zz3D1 CYS 207 HA 0.12 0.09 0.47 -0.75 4.58 4.50 1zz3D1 CYS 207 HB2 0.16 -0.02 -0.02 -0.04 2.97 3.04 1zz3D1 CYS 207 HB3 0.28 -0.04 0.16 -0.04 2.97 3.33 1zz3D1 PHE 208 H 0.27 0.14 0.05 -0.55 8.34 8.24 1zz3D1 PHE 208 HA -0.06 0.05 0.05 -0.75 4.62 3.90 1zz3D1 PHE 208 HB2 -0.11 0.21 -0.04 -0.04 3.15 3.16 1zz3D1 PHE 208 HB3 -0.22 -0.11 -0.04 -0.04 3.06 2.65 1zz3D1 PHE 208 HD2 -0.51 0.05 -0.11 -0.04 7.28 6.67 1zz3D1 PHE 208 HE2 -0.55 -0.01 -0.04 -0.04 7.38 6.74 1zz3D1 PHE 208 HZ -0.30 -0.09 0.01 -0.04 7.32 6.90 1zz3D1 PRO 209 HA -1.82 0.07 0.28 -0.51 4.44 2.47 1zz3D1 PRO 209 HB2 -0.39 0.21 -0.11 -0.04 2.28 1.95 1zz3D1 PRO 209 HB3 -0.83 0.01 0.07 -0.04 2.02 1.23 1zz3D1 PRO 209 HG2 -0.28 0.02 0.02 -0.04 2.03 1.75 1zz3D1 PRO 209 HG3 -0.68 -0.01 0.02 -0.04 2.03 1.32 1zz3D1 PRO 209 HD2 -0.09 0.02 0.12 -0.04 3.68 3.68 1zz3D1 PRO 209 HD3 -0.14 0.25 0.46 -0.04 3.65 4.18 1zz3D1 PRO 210 HA -0.12 0.14 0.55 -0.51 4.44 4.49 1zz3D1 PRO 210 HB2 -0.07 0.03 0.01 -0.04 2.28 2.22 1zz3D1 PRO 210 HB3 -0.06 0.08 0.10 -0.04 2.02 2.11 1zz3D1 PRO 210 HG2 -0.14 0.04 0.02 -0.04 2.03 1.91 1zz3D1 PRO 210 HG3 -0.08 0.05 0.06 -0.04 2.03 2.02 1zz3D1 PRO 210 HD2 -0.49 0.04 0.17 -0.04 3.68 3.37 1zz3D1 PRO 210 HD3 -0.23 0.15 0.12 -0.04 3.65 3.65 1zz3D1 ASP 211 H -0.08 0.13 0.13 -0.55 8.40 8.03 1zz3D1 ASP 211 HA 0.10 -0.01 0.31 -0.75 4.63 4.27 1zz3D1 ASP 211 HB2 -0.00 -0.05 -0.15 -0.04 2.71 2.47 1zz3D1 ASP 211 HB3 -0.02 0.13 -0.12 -0.04 2.70 2.65 1zz3D1 SER 212 H -0.17 0.23 -0.12 -0.55 8.46 7.85 1zz3D1 SER 212 HA 0.01 0.09 0.74 -0.75 4.49 4.58 1zz3D1 SER 212 HB2 -0.08 0.19 -0.42 -0.04 3.95 3.59 1zz3D1 SER 212 HB3 -0.10 0.09 -0.25 -0.04 3.93 3.63 1zz3D1 GLY 213 H -0.22 0.19 0.09 -0.55 8.43 7.94 1zz3D1 GLY 213 HA2 -1.17 0.07 0.21 -0.51 4.01 2.61 1zz3D1 GLY 213 HA3 -0.75 0.08 0.43 -0.51 4.01 3.27 1zz3D1 TYR 214 H 0.09 0.00 -0.15 -0.55 8.29 7.68 1zz3D1 TYR 214 HA 0.11 0.12 0.54 -0.75 4.56 4.58 1zz3D1 TYR 214 HB2 0.05 -0.02 0.01 -0.04 3.06 3.07 1zz3D1 TYR 214 HB3 0.05 -0.03 0.02 -0.04 2.98 2.98 1zz3D1 TYR 214 HD2 0.06 -0.00 -0.08 -0.04 7.15 7.09 1zz3D1 TYR 214 HE2 0.09 0.02 -0.16 -0.04 6.85 6.76 1zz3D1 SER 215 H 0.12 0.15 0.15 -0.55 8.46 8.33 1zz3D1 SER 215 HA 0.07 0.16 0.40 -0.75 4.49 4.36 1zz3D1 SER 215 HB2 0.01 0.10 0.15 -0.04 3.95 4.18 1zz3D1 SER 215 HB3 0.01 0.09 0.16 -0.04 3.93 4.14 1zz3D1 THR 216 H 0.15 -0.09 -0.49 -0.55 8.28 7.30 1zz3D1 THR 216 HA 0.06 0.21 0.51 -0.75 4.39 4.41 1zz3D1 THR 216 HB 0.06 0.02 0.05 -0.04 4.32 4.41 1zz3D1 THR 216 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1zz3D1 GLU 217 H 0.18 0.38 -0.36 -0.55 8.60 8.25 1zz3D1 GLU 217 HA 0.45 0.01 0.59 -0.75 4.29 4.58 1zz3D1 GLU 217 HB2 0.25 0.11 0.11 -0.04 2.09 2.52 1zz3D1 GLU 217 HB3 0.52 -0.02 0.00 -0.04 1.99 2.45 1zz3D1 GLU 217 HG2 0.20 0.04 -0.01 -0.04 2.34 2.52 1zz3D1 GLU 217 HG3 0.22 -0.08 -0.07 -0.04 2.34 2.37 1zz3D1 ARG 218 H 0.01 0.14 0.22 -0.55 8.46 8.28 1zz3D1 ARG 218 HA -0.15 0.43 0.89 -0.75 4.34 4.76 1zz3D1 ARG 218 HB2 -0.26 0.01 0.08 -0.04 1.90 1.69 1zz3D1 ARG 218 HB3 -0.49 -0.08 0.20 -0.04 1.80 1.39 1zz3D1 ARG 218 HG2 -0.08 0.17 -0.16 -0.04 1.67 1.56 1zz3D1 ARG 218 HG3 -0.02 -0.06 -0.51 -0.04 1.67 1.05 1zz3D1 ARG 218 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1zz3D1 ARG 218 HD3 -0.05 -0.07 0.01 -0.04 3.22 3.07 1zz3D1 GLY 219 H -1.63 -0.10 0.02 -0.55 8.43 6.18 1zz3D1 GLY 219 HA2 -2.58 -0.02 0.35 -0.51 4.01 1.25 1zz3D1 GLY 219 HA3 -0.75 0.40 0.69 -0.51 4.01 3.84 1zz3D1 ALA 220 H -0.64 0.69 0.10 -0.55 8.40 8.00 1zz3D1 ALA 220 HA -0.09 0.16 0.77 -0.75 4.34 4.42 1zz3D1 ALA 220 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.24 1zz3D1 GLY 221 H -0.00 0.11 0.14 -0.55 8.43 8.13 1zz3D1 GLY 221 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1zz3D1 GLY 221 HA3 0.01 0.03 0.52 -0.51 4.01 4.06 1zz3D1 ASN 222 H 0.02 0.11 0.26 -0.55 8.53 8.37 1zz3D1 ASN 222 HA 0.05 0.07 0.47 -0.75 4.76 4.60 1zz3D1 ASN 222 HB2 0.01 0.05 0.22 -0.04 2.88 3.13 1zz3D1 ASN 222 HB3 -0.00 0.06 0.12 -0.04 2.79 2.93 1zz3D1 ASN 222 HD21 0.01 -0.04 0.07 -0.04 7.03 7.02 1zz3D1 ASN 222 HD22 0.01 0.03 0.11 -0.04 7.74 7.84 1zz3D1 GLY 223 H 0.01 0.22 -0.33 -0.55 8.43 7.78 1zz3D1 GLY 223 HA2 0.07 0.10 0.17 -0.51 4.01 3.84 1zz3D1 GLY 223 HA3 -0.00 -0.07 -0.18 -0.51 4.01 3.24 1zz3D1 HIS 224 H 0.09 0.46 -0.71 -0.55 8.41 7.71 1zz3D1 HIS 224 HA -0.22 0.00 0.05 -0.75 4.63 3.71 1zz3D1 HIS 224 HB2 -0.10 -0.22 -0.11 -0.04 3.26 2.80 1zz3D1 HIS 224 HB3 -0.04 0.07 -0.00 -0.04 3.20 3.18 1zz3D1 HIS 224 HD2 -0.07 0.05 -0.26 -0.04 6.97 6.64 1zz3D1 HIS 224 HE1 -0.05 -0.06 -0.00 -0.04 7.75 7.59 1zz3D1 GLY 225 H -0.62 0.62 0.34 -0.55 8.43 8.22 1zz3D1 GLY 225 HA2 -0.46 -0.07 0.37 -0.51 4.01 3.34 1zz3D1 GLY 225 HA3 -0.45 0.20 0.70 -0.51 4.01 3.95 1zz3D1 TYR 226 H -0.16 0.43 0.03 -0.55 8.29 8.04 1zz3D1 TYR 226 HA -0.15 0.14 0.74 -0.75 4.56 4.53 1zz3D1 TYR 226 HB2 -0.09 0.12 0.00 -0.04 3.06 3.05 1zz3D1 TYR 226 HB3 -0.14 -0.04 0.16 -0.04 2.98 2.92 1zz3D1 TYR 226 HD2 -0.10 -0.06 -0.26 -0.04 7.15 6.68 1zz3D1 TYR 226 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.93 1zz3D1 ASN 227 H -0.17 0.26 -0.06 -0.55 8.53 8.01 1zz3D1 ASN 227 HA 0.03 0.21 0.57 -0.75 4.76 4.81 1zz3D1 ASN 227 HB2 0.07 0.09 -0.04 -0.04 2.88 2.95 1zz3D1 ASN 227 HB3 -0.07 -0.14 -0.21 -0.04 2.79 2.33 1zz3D1 ASN 227 HD21 0.32 -0.19 -0.23 -0.04 7.03 6.89 1zz3D1 ASN 227 HD22 0.23 0.44 -0.25 -0.04 7.74 8.12 1zz3D1 ILE 228 H 0.04 0.66 0.24 -0.55 8.25 8.64 1zz3D1 ILE 228 HA -0.00 0.23 0.96 -0.75 4.18 4.61 1zz3D1 ILE 228 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 1zz3D1 ILE 228 HG12 -0.08 0.08 -0.17 -0.04 1.49 1.28 1zz3D1 ILE 228 HG13 -0.09 -0.07 -0.67 -0.04 1.21 0.34 1zz3D1 ILE 228 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 1zz3D1 ILE 228 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.62 1zz3D1 ASN 229 H 0.07 0.31 0.11 -0.55 8.53 8.47 1zz3D1 ASN 229 HA 0.19 0.11 1.00 -0.75 4.76 5.31 1zz3D1 ASN 229 HB2 0.11 0.03 -0.22 -0.04 2.88 2.75 1zz3D1 ASN 229 HB3 0.22 0.10 -0.16 -0.04 2.79 2.91 1zz3D1 ASN 229 HD21 0.17 -0.13 -0.11 -0.04 7.03 6.92 1zz3D1 ASN 229 HD22 0.10 0.36 -0.18 -0.04 7.74 7.99 1zz3D1 VAL 230 H -0.05 0.67 0.22 -0.55 8.24 8.52 1zz3D1 VAL 230 HA -0.09 0.26 0.92 -0.75 4.13 4.46 1zz3D1 VAL 230 HB -0.09 -0.13 0.22 -0.04 2.12 2.08 1zz3D1 VAL 230 HG13 -0.10 -0.01 -0.05 -0.04 0.97 0.78 1zz3D1 VAL 230 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.66 1zz3D1 PRO 231 HA -0.44 0.19 0.66 -0.51 4.44 4.34 1zz3D1 PRO 231 HB2 -0.21 -0.05 -0.05 -0.04 2.28 1.93 1zz3D1 PRO 231 HB3 0.15 0.02 0.02 -0.04 2.02 2.18 1zz3D1 PRO 231 HG2 -0.19 0.01 0.10 -0.04 2.03 1.91 1zz3D1 PRO 231 HG3 -0.07 -0.07 0.10 -0.04 2.03 1.96 1zz3D1 PRO 231 HD2 -0.09 0.21 0.07 -0.04 3.68 3.83 1zz3D1 PRO 231 HD3 -0.05 0.16 -0.29 -0.04 3.65 3.43 1zz3D1 LEU 232 H -0.08 0.59 0.46 -0.55 8.37 8.79 1zz3D1 LEU 232 HA -0.09 0.21 0.87 -0.75 4.35 4.58 1zz3D1 LEU 232 HB2 -0.12 -0.05 -0.03 -0.04 1.64 1.41 1zz3D1 LEU 232 HB3 -0.12 -0.04 0.05 -0.04 1.64 1.48 1zz3D1 LEU 232 HG -0.23 0.21 -0.28 -0.04 1.64 1.30 1zz3D1 LEU 232 HD13 -0.64 -0.05 -0.14 -0.04 0.93 0.06 1zz3D1 LEU 232 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 1zz3D1 PRO 233 HA 0.05 0.15 0.64 -0.51 4.44 4.77 1zz3D1 PRO 233 HB2 0.02 0.17 -0.01 -0.04 2.28 2.41 1zz3D1 PRO 233 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1zz3D1 PRO 233 HG2 -0.01 -0.07 0.01 -0.04 2.03 1.91 1zz3D1 PRO 233 HG3 -0.02 0.03 -0.13 -0.04 2.03 1.86 1zz3D1 PRO 233 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1zz3D1 PRO 233 HD3 -0.05 0.24 0.17 -0.04 3.65 3.97 1zz3D1 PRO 234 HA 0.07 -0.05 0.51 -0.51 4.44 4.47 1zz3D1 PRO 234 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 1zz3D1 PRO 234 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 1zz3D1 PRO 234 HG2 0.06 0.07 0.09 -0.04 2.03 2.20 1zz3D1 PRO 234 HG3 0.07 0.05 0.10 -0.04 2.03 2.20 1zz3D1 PRO 234 HD2 0.06 0.08 0.24 -0.04 3.68 4.02 1zz3D1 PRO 234 HD3 0.08 0.19 0.26 -0.04 3.65 4.14 1zz3D1 GLY 235 H 0.06 0.48 0.17 -0.55 8.43 8.59 1zz3D1 GLY 235 HA2 0.03 0.13 0.41 -0.51 4.01 4.07 1zz3D1 GLY 235 HA3 0.03 0.09 0.63 -0.51 4.01 4.24 1zz3D1 SER 236 H 0.06 0.35 -0.23 -0.55 8.46 8.09 1zz3D1 SER 236 HA 0.03 -0.05 0.56 -0.75 4.49 4.27 1zz3D1 SER 236 HB2 0.09 -0.00 0.07 -0.04 3.95 4.07 1zz3D1 SER 236 HB3 0.01 -0.07 0.00 -0.04 3.93 3.83 1zz3D1 GLY 237 H 0.05 0.03 0.22 -0.55 8.43 8.18 1zz3D1 GLY 237 HA2 0.04 0.05 0.67 -0.51 4.01 4.25 1zz3D1 GLY 237 HA3 0.01 0.12 0.44 -0.51 4.01 4.06 1zz3D1 ASN 238 H -0.03 0.28 0.06 -0.55 8.53 8.30 1zz3D1 ASN 238 HA -0.06 0.02 0.34 -0.75 4.76 4.30 1zz3D1 ASN 238 HB2 -0.03 0.06 0.06 -0.04 2.88 2.94 1zz3D1 ASN 238 HB3 -0.03 0.08 0.00 -0.04 2.79 2.80 1zz3D1 ASN 238 HD21 -0.03 -0.19 0.07 -0.04 7.03 6.83 1zz3D1 ASN 238 HD22 -0.02 0.14 -0.00 -0.04 7.74 7.82 1zz3D1 ALA 239 H 0.01 0.47 -0.07 -0.55 8.40 8.26 1zz3D1 ALA 239 HA 0.02 0.12 0.27 -0.75 4.34 3.99 1zz3D1 ALA 239 HB3 -0.01 0.04 -0.36 -0.04 1.41 1.04 1zz3D1 ALA 240 H 0.03 0.08 -0.19 -0.55 8.40 7.76 1zz3D1 ALA 240 HA 0.01 0.07 0.34 -0.75 4.34 4.00 1zz3D1 ALA 240 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1zz3D1 TYR 241 H 0.17 0.52 -0.17 -0.55 8.29 8.26 1zz3D1 TYR 241 HA -0.03 0.07 0.34 -0.75 4.56 4.19 1zz3D1 TYR 241 HB2 -0.14 0.03 0.03 -0.04 3.06 2.95 1zz3D1 TYR 241 HB3 -0.16 0.01 -0.08 -0.04 2.98 2.71 1zz3D1 TYR 241 HD2 -0.07 0.07 -0.13 -0.04 7.15 6.98 1zz3D1 TYR 241 HE2 0.04 0.06 -0.13 -0.04 6.85 6.77 1zz3D1 LEU 242 H 0.07 0.62 -0.11 -0.55 8.37 8.41 1zz3D1 LEU 242 HA 0.04 0.03 0.36 -0.75 4.35 4.03 1zz3D1 LEU 242 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 1zz3D1 LEU 242 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1zz3D1 LEU 242 HG -0.01 0.00 0.08 -0.04 1.64 1.67 1zz3D1 LEU 242 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1zz3D1 LEU 242 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1zz3D1 HIS 243 H 0.12 0.51 -0.19 -0.55 8.41 8.30 1zz3D1 HIS 243 HA -0.01 0.04 0.51 -0.75 4.63 4.42 1zz3D1 HIS 243 HB2 -0.02 0.04 0.11 -0.04 3.26 3.36 1zz3D1 HIS 243 HB3 -0.03 0.04 0.12 -0.04 3.20 3.28 1zz3D1 HIS 243 HD2 -0.03 0.02 -0.10 -0.04 6.97 6.81 1zz3D1 HIS 243 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1zz3D1 ALA 244 H 0.01 0.68 -0.07 -0.55 8.40 8.47 1zz3D1 ALA 244 HA -0.08 0.03 0.46 -0.75 4.34 4.00 1zz3D1 ALA 244 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1zz3D1 MET 245 H 0.02 0.60 -0.09 -0.55 8.47 8.45 1zz3D1 MET 245 HA 0.06 -0.05 0.52 -0.75 4.52 4.30 1zz3D1 MET 245 HB2 0.04 0.13 0.16 -0.04 2.15 2.44 1zz3D1 MET 245 HB3 0.07 -0.00 -0.01 -0.04 2.03 2.04 1zz3D1 MET 245 HG2 0.09 0.20 0.02 -0.04 2.63 2.90 1zz3D1 MET 245 HG3 0.07 -0.06 -0.02 -0.04 2.56 2.50 1zz3D1 MET 245 HE3 0.21 0.02 -0.04 -0.04 2.10 2.25 1zz3D1 ASP 246 H -0.04 0.51 -0.18 -0.55 8.40 8.15 1zz3D1 ASP 246 HA -0.01 0.03 0.27 -0.75 4.63 4.17 1zz3D1 ASP 246 HB2 -0.07 0.03 0.15 -0.04 2.71 2.78 1zz3D1 ASP 246 HB3 -0.03 -0.02 -0.00 -0.04 2.70 2.61 1zz3D1 GLN 247 H -0.19 0.58 -0.03 -0.55 8.47 8.29 1zz3D1 GLN 247 HA -0.11 0.11 0.59 -0.75 4.36 4.19 1zz3D1 GLN 247 HB2 -0.29 0.03 0.03 -0.04 2.15 1.87 1zz3D1 GLN 247 HB3 -0.17 -0.02 -0.02 -0.04 2.02 1.77 1zz3D1 GLN 247 HG2 -0.65 0.00 0.04 -0.04 2.40 1.74 1zz3D1 GLN 247 HG3 -1.06 -0.10 -0.03 -0.04 2.39 1.16 1zz3D1 GLN 247 HE21 -0.04 -0.00 -0.05 -0.04 6.97 6.84 1zz3D1 GLN 247 HE22 -0.12 -0.04 -0.16 -0.04 7.69 7.33 1zz3D1 VAL 248 H -0.07 0.30 -0.13 -0.55 8.24 7.80 1zz3D1 VAL 248 HA -0.03 0.24 0.98 -0.75 4.13 4.56 1zz3D1 VAL 248 HB -0.04 0.03 0.10 -0.04 2.12 2.17 1zz3D1 VAL 248 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.66 1zz3D1 VAL 248 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.63 1zz3D1 VAL 249 H 0.00 0.42 0.22 -0.55 8.24 8.33 1zz3D1 VAL 249 HA 0.02 0.07 0.20 -0.75 4.13 3.67 1zz3D1 VAL 249 HB 0.07 -0.01 0.20 -0.04 2.12 2.34 1zz3D1 VAL 249 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1zz3D1 VAL 249 HG23 0.08 0.01 -0.12 -0.04 0.95 0.88 1zz3D1 LEU 250 H 0.03 0.67 0.12 -0.55 8.37 8.65 1zz3D1 LEU 250 HA 0.04 0.01 0.45 -0.75 4.35 4.09 1zz3D1 LEU 250 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 1zz3D1 LEU 250 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.62 1zz3D1 LEU 250 HG 0.06 0.04 -0.03 -0.04 1.64 1.67 1zz3D1 LEU 250 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 1zz3D1 LEU 250 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 1zz3D1 PRO 251 HA 0.01 0.03 0.40 -0.51 4.44 4.37 1zz3D1 PRO 251 HB2 -0.01 0.11 -0.08 -0.04 2.28 2.26 1zz3D1 PRO 251 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1zz3D1 PRO 251 HG2 -0.03 0.17 -0.27 -0.04 2.03 1.87 1zz3D1 PRO 251 HG3 -0.01 -0.00 -0.02 -0.04 2.03 1.95 1zz3D1 PRO 251 HD2 -0.01 -0.08 -0.86 -0.04 3.68 2.70 1zz3D1 PRO 251 HD3 -0.00 0.15 -0.11 -0.04 3.65 3.64 1zz3D1 ALA 252 H 0.01 0.52 -0.34 -0.55 8.40 8.04 1zz3D1 ALA 252 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1zz3D1 ALA 252 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 1zz3D1 LEU 253 H 0.03 0.55 -0.06 -0.55 8.37 8.34 1zz3D1 LEU 253 HA 0.09 0.02 0.44 -0.75 4.35 4.15 1zz3D1 LEU 253 HB2 0.05 0.07 0.10 -0.04 1.64 1.81 1zz3D1 LEU 253 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 1zz3D1 LEU 253 HG 0.03 0.15 0.01 -0.04 1.64 1.79 1zz3D1 LEU 253 HD13 0.04 -0.04 -0.11 -0.04 0.93 0.78 1zz3D1 LEU 253 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 1zz3D1 ARG 254 H 0.04 0.52 -0.17 -0.55 8.46 8.30 1zz3D1 ARG 254 HA 0.04 0.04 0.41 -0.75 4.34 4.08 1zz3D1 ARG 254 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 1zz3D1 ARG 254 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.73 1zz3D1 ARG 254 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 1zz3D1 ARG 254 HG3 0.03 0.11 0.03 -0.04 1.67 1.80 1zz3D1 ARG 254 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1zz3D1 ARG 254 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1zz3D1 ALA 255 H 0.05 0.50 -0.16 -0.55 8.40 8.24 1zz3D1 ALA 255 HA 0.04 -0.02 0.42 -0.75 4.34 4.03 1zz3D1 ALA 255 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 1zz3D1 TYR 256 H 0.18 0.34 -0.28 -0.55 8.29 7.98 1zz3D1 TYR 256 HA 0.06 0.08 0.40 -0.75 4.56 4.34 1zz3D1 TYR 256 HB2 0.05 0.00 0.06 -0.04 3.06 3.13 1zz3D1 TYR 256 HB3 0.02 -0.00 0.06 -0.04 2.98 3.02 1zz3D1 TYR 256 HD2 0.11 0.00 -0.12 -0.04 7.15 7.11 1zz3D1 TYR 256 HE2 -0.15 0.04 -0.18 -0.04 6.85 6.52 1zz3D1 ARG 257 H 0.06 0.37 -0.17 -0.55 8.46 8.17 1zz3D1 ARG 257 HA -0.02 0.03 0.30 -0.75 4.34 3.90 1zz3D1 ARG 257 HB2 -0.13 0.09 -0.03 -0.04 1.90 1.78 1zz3D1 ARG 257 HB3 -0.07 -0.05 0.13 -0.04 1.80 1.77 1zz3D1 ARG 257 HG2 -0.01 0.17 -0.26 -0.04 1.67 1.52 1zz3D1 ARG 257 HG3 -0.04 -0.11 -0.07 -0.04 1.67 1.41 1zz3D1 ARG 257 HD2 -0.02 -0.12 0.04 -0.04 3.22 3.08 1zz3D1 ARG 257 HD3 -0.01 0.05 0.07 -0.04 3.22 3.29 1zz3D1 PRO 258 HA -0.10 0.07 0.31 -0.51 4.44 4.21 1zz3D1 PRO 258 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 1zz3D1 PRO 258 HB3 0.27 -0.02 -0.18 -0.04 2.02 2.05 1zz3D1 PRO 258 HG2 0.04 0.01 -0.17 -0.04 2.03 1.87 1zz3D1 PRO 258 HG3 0.09 -0.08 -0.06 -0.04 2.03 1.95 1zz3D1 PRO 258 HD2 0.07 0.14 0.10 -0.04 3.68 3.94 1zz3D1 PRO 258 HD3 0.27 0.08 -0.04 -0.04 3.65 3.92 1zz3D1 GLN 259 H -0.05 0.60 0.34 -0.55 8.47 8.81 1zz3D1 GLN 259 HA -0.03 0.18 0.78 -0.75 4.36 4.53 1zz3D1 GLN 259 HB2 -0.05 0.01 0.23 -0.04 2.15 2.30 1zz3D1 GLN 259 HB3 -0.03 -0.01 0.18 -0.04 2.02 2.13 1zz3D1 GLN 259 HG2 -0.05 -0.01 0.12 -0.04 2.40 2.42 1zz3D1 GLN 259 HG3 -0.06 0.16 0.00 -0.04 2.39 2.45 1zz3D1 GLN 259 HE21 -0.12 -0.10 0.13 -0.04 6.97 6.84 1zz3D1 GLN 259 HE22 -0.13 0.32 0.12 -0.04 7.69 7.95 1zz3D1 LEU 260 H -0.02 0.15 -0.01 -0.55 8.37 7.94 1zz3D1 LEU 260 HA -0.02 0.30 0.70 -0.75 4.35 4.58 1zz3D1 LEU 260 HB2 -0.02 0.14 -0.13 -0.04 1.64 1.60 1zz3D1 LEU 260 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.45 1zz3D1 LEU 260 HG -0.05 -0.09 -0.52 -0.04 1.64 0.93 1zz3D1 LEU 260 HD13 -0.02 0.04 -0.17 -0.04 0.93 0.73 1zz3D1 LEU 260 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 1zz3D1 ILE 261 H -0.04 0.69 0.29 -0.55 8.25 8.64 1zz3D1 ILE 261 HA -0.07 0.20 1.08 -0.75 4.18 4.64 1zz3D1 ILE 261 HB -0.07 0.04 0.14 -0.04 1.89 1.95 1zz3D1 ILE 261 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1zz3D1 ILE 261 HG13 -0.01 0.04 -0.31 -0.04 1.21 0.89 1zz3D1 ILE 261 HG23 -0.14 -0.04 -0.22 -0.04 0.93 0.48 1zz3D1 ILE 261 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1zz3D1 ILE 262 H -0.13 0.84 0.39 -0.55 8.25 8.80 1zz3D1 ILE 262 HA -0.20 0.28 1.01 -0.75 4.18 4.51 1zz3D1 ILE 262 HB -0.12 -0.00 0.16 -0.04 1.89 1.88 1zz3D1 ILE 262 HG12 -0.08 0.02 -0.07 -0.04 1.49 1.32 1zz3D1 ILE 262 HG13 -0.09 0.04 -0.29 -0.04 1.21 0.83 1zz3D1 ILE 262 HG23 -0.13 -0.05 -0.15 -0.04 0.93 0.57 1zz3D1 ILE 262 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1zz3D1 VAL 263 H -0.45 0.73 0.40 -0.55 8.24 8.38 1zz3D1 VAL 263 HA -0.44 0.30 1.14 -0.75 4.13 4.38 1zz3D1 VAL 263 HB -1.09 -0.10 0.18 -0.04 2.12 1.07 1zz3D1 VAL 263 HG13 -1.34 -0.02 -0.21 -0.04 0.97 -0.65 1zz3D1 VAL 263 HG23 -0.86 0.03 -0.16 -0.04 0.95 -0.08 1zz3D1 GLY 264 H -0.31 0.60 0.15 -0.55 8.43 8.32 1zz3D1 GLY 264 HA2 -0.25 0.20 0.78 -0.51 4.01 4.23 1zz3D1 GLY 264 HA3 -0.21 -0.08 0.40 -0.51 4.01 3.61 1zz3D1 SER 265 H -0.31 0.79 0.14 -0.55 8.46 8.53 1zz3D1 SER 265 HA -0.86 0.09 0.44 -0.75 4.49 3.40 1zz3D1 SER 265 HB2 -0.13 0.06 -0.05 -0.04 3.95 3.79 1zz3D1 SER 265 HB3 -0.10 -0.00 -0.01 -0.04 3.93 3.78 1zz3D1 GLY 266 H -0.14 0.20 0.13 -0.55 8.43 8.07 1zz3D1 GLY 266 HA2 -0.26 0.39 0.78 -0.51 4.01 4.41 1zz3D1 GLY 266 HA3 -0.10 -0.23 0.36 -0.51 4.01 3.54 1zz3D1 PHE 267 H -0.11 0.59 0.14 -0.55 8.34 8.41 1zz3D1 PHE 267 HA -0.37 0.26 0.79 -0.75 4.62 4.55 1zz3D1 PHE 267 HB2 -0.25 0.01 0.10 -0.04 3.15 2.97 1zz3D1 PHE 267 HB3 -0.51 -0.07 0.14 -0.04 3.06 2.58 1zz3D1 PHE 267 HD2 -1.28 0.00 -0.10 -0.04 7.28 5.87 1zz3D1 PHE 267 HE2 -0.08 0.05 -0.15 -0.04 7.38 7.15 1zz3D1 PHE 267 HZ 0.17 0.07 -0.14 -0.04 7.32 7.37 1zz3D1 ASP 268 H 0.11 0.09 -0.21 -0.55 8.40 7.83 1zz3D1 ASP 268 HA 0.21 0.12 0.74 -0.75 4.63 4.95 1zz3D1 ASP 268 HB2 0.33 0.16 0.05 -0.04 2.71 3.21 1zz3D1 ASP 268 HB3 0.34 -0.11 0.12 -0.04 2.70 3.00 1zz3D1 ALA 269 H 0.28 0.13 -0.41 -0.55 8.40 7.86 1zz3D1 ALA 269 HA 0.12 0.15 0.71 -0.75 4.34 4.56 1zz3D1 ALA 269 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.31 1zz3D1 SER 270 H 0.29 0.21 -0.44 -0.55 8.46 7.98 1zz3D1 SER 270 HA 0.27 0.23 0.34 -0.75 4.49 4.58 1zz3D1 SER 270 HB2 0.42 -0.02 0.04 -0.04 3.95 4.34 1zz3D1 SER 270 HB3 0.32 0.22 0.11 -0.04 3.93 4.53 1zz3D1 MET 271 H 0.18 0.49 0.15 -0.55 8.47 8.74 1zz3D1 MET 271 HA 0.04 0.31 0.46 -0.75 4.52 4.58 1zz3D1 MET 271 HB2 0.02 0.03 -0.08 -0.04 2.15 2.07 1zz3D1 MET 271 HB3 -0.05 -0.14 -0.00 -0.04 2.03 1.80 1zz3D1 MET 271 HG2 -0.10 -0.05 -0.02 -0.04 2.63 2.43 1zz3D1 MET 271 HG3 -0.04 0.03 -0.05 -0.04 2.56 2.46 1zz3D1 MET 271 HE3 -0.06 0.07 -0.01 -0.04 2.10 2.05 1zz3D1 LEU 272 H 0.16 -0.10 -0.46 -0.55 8.37 7.42 1zz3D1 LEU 272 HA 0.05 0.33 0.80 -0.75 4.35 4.78 1zz3D1 LEU 272 HB2 0.07 -0.16 -0.00 -0.04 1.64 1.51 1zz3D1 LEU 272 HB3 0.06 0.01 0.14 -0.04 1.64 1.80 1zz3D1 LEU 272 HG -0.18 -0.07 -0.21 -0.04 1.64 1.13 1zz3D1 LEU 272 HD13 -0.34 -0.02 -0.05 -0.04 0.93 0.48 1zz3D1 LEU 272 HD23 0.05 0.07 -0.07 -0.04 0.89 0.90 1zz3D1 ASP 273 H 0.15 0.56 -0.27 -0.55 8.40 8.29 1zz3D1 ASP 273 HA 0.19 0.02 0.55 -0.75 4.63 4.63 1zz3D1 ASP 273 HB2 0.20 -0.08 0.07 -0.04 2.71 2.86 1zz3D1 ASP 273 HB3 0.19 0.20 0.07 -0.04 2.70 3.12 1zz3D1 PRO 274 HA 0.10 0.19 0.63 -0.51 4.44 4.85 1zz3D1 PRO 274 HB2 0.07 0.03 0.02 -0.04 2.28 2.36 1zz3D1 PRO 274 HB3 0.09 0.05 0.15 -0.04 2.02 2.27 1zz3D1 PRO 274 HG2 0.17 -0.06 0.11 -0.04 2.03 2.21 1zz3D1 PRO 274 HG3 0.14 0.15 0.13 -0.04 2.03 2.41 1zz3D1 PRO 274 HD2 0.25 -0.21 0.10 -0.04 3.68 3.78 1zz3D1 PRO 274 HD3 0.16 0.24 0.18 -0.04 3.65 4.19 1zz3D1 LEU 275 H 0.21 -0.04 -0.16 -0.55 8.37 7.83 1zz3D1 LEU 275 HA 0.10 0.27 0.58 -0.75 4.35 4.55 1zz3D1 LEU 275 HB2 0.15 -0.13 0.07 -0.04 1.64 1.69 1zz3D1 LEU 275 HB3 0.21 -0.02 0.13 -0.04 1.64 1.93 1zz3D1 LEU 275 HG -0.09 0.01 -0.10 -0.04 1.64 1.42 1zz3D1 LEU 275 HD13 -0.63 -0.01 -0.03 -0.04 0.93 0.22 1zz3D1 LEU 275 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.81 1zz3D1 ALA 276 H 0.15 0.43 -0.29 -0.55 8.40 8.14 1zz3D1 ALA 276 HA 0.14 0.11 0.22 -0.75 4.34 4.05 1zz3D1 ALA 276 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 1zz3D1 ARG 277 H 0.10 0.09 0.12 -0.55 8.46 8.21 1zz3D1 ARG 277 HA 0.07 0.34 0.77 -0.75 4.34 4.77 1zz3D1 ARG 277 HB2 0.07 -0.10 0.16 -0.04 1.90 1.99 1zz3D1 ARG 277 HB3 0.06 0.03 0.20 -0.04 1.80 2.04 1zz3D1 ARG 277 HG2 0.08 -0.06 -0.17 -0.04 1.67 1.48 1zz3D1 ARG 277 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 1zz3D1 ARG 277 HD2 0.05 0.00 -0.05 -0.04 3.22 3.18 1zz3D1 ARG 277 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.22 1zz3D1 MET 278 H 0.10 0.10 -0.17 -0.55 8.47 7.95 1zz3D1 MET 278 HA 0.09 0.10 0.80 -0.75 4.52 4.76 1zz3D1 MET 278 HB2 0.09 0.02 0.10 -0.04 2.15 2.32 1zz3D1 MET 278 HB3 0.16 0.08 0.19 -0.04 2.03 2.41 1zz3D1 MET 278 HG2 0.14 -0.14 0.03 -0.04 2.63 2.62 1zz3D1 MET 278 HG3 0.26 0.01 -0.01 -0.04 2.56 2.78 1zz3D1 MET 278 HE3 0.12 0.01 -0.22 -0.04 2.10 1.98 1zz3D1 MET 279 H 0.04 0.46 0.25 -0.55 8.47 8.67 1zz3D1 MET 279 HA 0.01 0.22 0.69 -0.75 4.52 4.69 1zz3D1 MET 279 HB2 0.01 -0.13 -0.10 -0.04 2.15 1.89 1zz3D1 MET 279 HB3 -0.02 0.04 0.06 -0.04 2.03 2.07 1zz3D1 MET 279 HG2 0.01 0.12 -0.31 -0.04 2.63 2.41 1zz3D1 MET 279 HG3 0.03 -0.05 -0.35 -0.04 2.56 2.15 1zz3D1 MET 279 HE3 -0.03 0.05 -0.20 -0.04 2.10 1.88 1zz3D1 VAL 280 H -0.09 0.58 -0.02 -0.55 8.24 8.16 1zz3D1 VAL 280 HA -0.23 -0.07 0.44 -0.75 4.13 3.52 1zz3D1 VAL 280 HB -0.56 -0.01 -0.27 -0.04 2.12 1.25 1zz3D1 VAL 280 HG13 -1.25 0.03 -0.13 -0.04 0.97 -0.43 1zz3D1 VAL 280 HG23 -0.82 0.02 -0.15 -0.04 0.95 -0.03 1zz3D1 THR 281 H -0.12 0.05 0.24 -0.55 8.28 7.90 1zz3D1 THR 281 HA 0.28 0.22 0.90 -0.75 4.39 5.04 1zz3D1 THR 281 HB 0.17 -0.04 0.16 -0.04 4.32 4.56 1zz3D1 THR 281 HG23 -0.02 0.08 -0.04 -0.04 1.22 1.20 1zz3D1 ALA 282 H 0.35 0.21 0.10 -0.55 8.40 8.52 1zz3D1 ALA 282 HA 0.11 0.09 0.40 -0.75 4.34 4.19 1zz3D1 ALA 282 HB3 -0.01 0.06 -0.02 -0.04 1.41 1.40 1zz3D1 ASP 283 H 0.14 0.05 -0.21 -0.55 8.40 7.83 1zz3D1 ASP 283 HA 0.05 0.17 0.38 -0.75 4.63 4.48 1zz3D1 ASP 283 HB2 0.17 0.02 0.07 -0.04 2.71 2.93 1zz3D1 ASP 283 HB3 0.11 -0.05 0.02 -0.04 2.70 2.75 1zz3D1 GLY 284 H -0.03 -0.01 -0.26 -0.55 8.43 7.58 1zz3D1 GLY 284 HA2 -0.10 0.10 0.47 -0.51 4.01 3.97 1zz3D1 GLY 284 HA3 -0.24 -0.06 0.33 -0.51 4.01 3.53 1zz3D1 PHE 285 H -0.10 0.43 -0.12 -0.55 8.34 7.99 1zz3D1 PHE 285 HA -0.34 0.03 0.28 -0.75 4.62 3.84 1zz3D1 PHE 285 HB2 -0.10 0.08 0.11 -0.04 3.15 3.20 1zz3D1 PHE 285 HB3 0.06 0.05 -0.06 -0.04 3.06 3.07 1zz3D1 PHE 285 HD2 -0.35 0.01 -0.16 -0.04 7.28 6.74 1zz3D1 PHE 285 HE2 -0.16 0.05 -0.15 -0.04 7.38 7.08 1zz3D1 PHE 285 HZ -0.01 -0.24 -0.22 -0.04 7.32 6.81 1zz3D1 ARG 286 H 0.07 0.56 -0.19 -0.55 8.46 8.35 1zz3D1 ARG 286 HA 0.07 0.07 0.31 -0.75 4.34 4.04 1zz3D1 ARG 286 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 1zz3D1 ARG 286 HB3 0.03 0.11 0.11 -0.04 1.80 2.01 1zz3D1 ARG 286 HG2 0.04 -0.00 -0.17 -0.04 1.67 1.49 1zz3D1 ARG 286 HG3 0.03 0.11 -0.03 -0.04 1.67 1.74 1zz3D1 ARG 286 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1zz3D1 ARG 286 HD3 0.01 0.05 -0.07 -0.04 3.22 3.18 1zz3D1 GLN 287 H -0.01 0.42 -0.25 -0.55 8.47 8.09 1zz3D1 GLN 287 HA 0.03 0.06 0.38 -0.75 4.36 4.08 1zz3D1 GLN 287 HB2 -0.03 0.04 0.17 -0.04 2.15 2.29 1zz3D1 GLN 287 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1zz3D1 GLN 287 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 1zz3D1 GLN 287 HG3 0.01 0.12 0.06 -0.04 2.39 2.54 1zz3D1 GLN 287 HE21 0.01 -0.07 -0.10 -0.04 6.97 6.77 1zz3D1 GLN 287 HE22 0.00 0.07 -0.30 -0.04 7.69 7.43 1zz3D1 MET 288 H -0.10 0.52 -0.09 -0.55 8.47 8.25 1zz3D1 MET 288 HA 0.01 0.03 0.44 -0.75 4.52 4.24 1zz3D1 MET 288 HB2 -0.54 0.06 0.11 -0.04 2.15 1.74 1zz3D1 MET 288 HB3 -0.63 -0.01 -0.06 -0.04 2.03 1.29 1zz3D1 MET 288 HG2 -0.13 0.01 -0.09 -0.04 2.63 2.37 1zz3D1 MET 288 HG3 -0.20 0.07 -0.02 -0.04 2.56 2.36 1zz3D1 MET 288 HE3 -0.82 0.02 -0.08 -0.04 2.10 1.18 1zz3D1 ALA 289 H 0.10 0.64 -0.18 -0.55 8.40 8.41 1zz3D1 ALA 289 HA 0.75 -0.00 0.40 -0.75 4.34 4.73 1zz3D1 ALA 289 HB3 0.29 0.03 0.09 -0.04 1.41 1.78 1zz3D1 ARG 290 H 0.13 0.58 -0.11 -0.55 8.46 8.51 1zz3D1 ARG 290 HA 0.13 0.08 0.30 -0.75 4.34 4.10 1zz3D1 ARG 290 HB2 0.07 0.03 0.10 -0.04 1.90 2.06 1zz3D1 ARG 290 HB3 0.07 0.01 0.19 -0.04 1.80 2.03 1zz3D1 ARG 290 HG2 0.05 -0.05 -0.04 -0.04 1.67 1.59 1zz3D1 ARG 290 HG3 0.07 -0.01 -0.22 -0.04 1.67 1.47 1zz3D1 ARG 290 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 1zz3D1 ARG 290 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 1zz3D1 ARG 291 H 0.12 0.60 -0.13 -0.55 8.46 8.49 1zz3D1 ARG 291 HA 0.09 0.02 0.36 -0.75 4.34 4.05 1zz3D1 ARG 291 HB2 0.11 0.11 0.16 -0.04 1.90 2.23 1zz3D1 ARG 291 HB3 0.10 -0.03 -0.07 -0.04 1.80 1.76 1zz3D1 ARG 291 HG2 0.06 -0.01 0.00 -0.04 1.67 1.68 1zz3D1 ARG 291 HG3 0.06 -0.01 0.04 -0.04 1.67 1.71 1zz3D1 ARG 291 HD2 0.04 0.02 -0.12 -0.04 3.22 3.13 1zz3D1 ARG 291 HD3 0.06 -0.04 -0.04 -0.04 3.22 3.16 1zz3D1 THR 292 H 0.25 0.47 -0.28 -0.55 8.28 8.17 1zz3D1 THR 292 HA 0.14 0.03 0.41 -0.75 4.39 4.23 1zz3D1 THR 292 HB 0.38 0.06 0.03 -0.04 4.32 4.75 1zz3D1 THR 292 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.11 1zz3D1 ILE 293 H 0.25 0.65 -0.06 -0.55 8.25 8.54 1zz3D1 ILE 293 HA 0.17 0.05 0.41 -0.75 4.18 4.06 1zz3D1 ILE 293 HB 0.18 0.06 0.10 -0.04 1.89 2.18 1zz3D1 ILE 293 HG12 0.38 0.01 -0.04 -0.04 1.49 1.80 1zz3D1 ILE 293 HG13 0.49 -0.07 -0.01 -0.04 1.21 1.58 1zz3D1 ILE 293 HG23 0.13 0.03 -0.10 -0.04 0.93 0.95 1zz3D1 ILE 293 HD13 0.18 0.00 -0.28 -0.04 0.88 0.75 1zz3D1 ASP 294 H 0.12 0.61 -0.12 -0.55 8.40 8.46 1zz3D1 ASP 294 HA 0.07 0.03 0.40 -0.75 4.63 4.37 1zz3D1 ASP 294 HB2 0.07 0.08 0.11 -0.04 2.71 2.94 1zz3D1 ASP 294 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.65 1zz3D1 CYS 295 H 0.08 0.46 -0.28 -0.55 8.50 8.22 1zz3D1 CYS 295 HA 0.05 0.02 0.49 -0.75 4.58 4.38 1zz3D1 CYS 295 HB2 0.07 0.05 0.13 -0.04 2.97 3.18 1zz3D1 CYS 295 HB3 0.07 0.13 0.13 -0.04 2.97 3.25 1zz3D1 ALA 296 H 0.07 0.61 -0.15 -0.55 8.40 8.38 1zz3D1 ALA 296 HA 0.03 0.03 0.29 -0.75 4.34 3.94 1zz3D1 ALA 296 HB3 0.04 0.05 -0.14 -0.04 1.41 1.32 1zz3D1 ALA 297 H 0.06 0.53 -0.27 -0.55 8.40 8.17 1zz3D1 ALA 297 HA 0.04 -0.03 0.45 -0.75 4.34 4.04 1zz3D1 ALA 297 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1zz3D1 ASP 298 H 0.04 0.46 -0.20 -0.55 8.40 8.14 1zz3D1 ASP 298 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 1zz3D1 ASP 298 HB2 0.03 0.11 0.20 -0.04 2.71 3.01 1zz3D1 ASP 298 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1zz3D1 ILE 299 H 0.02 0.22 -0.23 -0.55 8.25 7.72 1zz3D1 ILE 299 HA 0.01 0.22 0.97 -0.75 4.18 4.63 1zz3D1 ILE 299 HB 0.01 0.04 0.04 -0.04 1.89 1.94 1zz3D1 ILE 299 HG12 0.03 0.10 -0.12 -0.04 1.49 1.46 1zz3D1 ILE 299 HG13 0.02 0.12 -0.34 -0.04 1.21 0.97 1zz3D1 ILE 299 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1zz3D1 ILE 299 HD13 0.04 -0.03 -0.23 -0.04 0.88 0.62 1zz3D1 CYS 300 H 0.02 0.44 0.07 -0.55 8.50 8.49 1zz3D1 CYS 300 HA -0.00 0.19 0.73 -0.75 4.58 4.74 1zz3D1 CYS 300 HB2 -0.00 0.14 0.02 -0.04 2.97 3.09 1zz3D1 CYS 300 HB3 -0.01 0.42 -0.08 -0.04 2.97 3.25 1zz3D1 ASP 301 H 0.01 0.18 -0.05 -0.55 8.40 7.99 1zz3D1 ASP 301 HA 0.02 0.04 0.35 -0.75 4.63 4.29 1zz3D1 ASP 301 HB2 0.01 0.20 -0.09 -0.04 2.71 2.79 1zz3D1 ASP 301 HB3 0.02 -0.02 0.23 -0.04 2.70 2.88 1zz3D1 GLY 302 H 0.03 0.43 -0.23 -0.55 8.43 8.12 1zz3D1 GLY 302 HA2 0.05 -0.14 -0.14 -0.51 4.01 3.26 1zz3D1 GLY 302 HA3 0.05 0.06 0.41 -0.51 4.01 4.01 1zz3D1 ARG 303 H 0.02 0.50 -0.44 -0.55 8.46 7.99 1zz3D1 ARG 303 HA 0.03 0.24 0.48 -0.75 4.34 4.34 1zz3D1 ARG 303 HB2 0.01 0.10 0.30 -0.04 1.90 2.26 1zz3D1 ARG 303 HB3 0.01 -0.18 0.07 -0.04 1.80 1.66 1zz3D1 ARG 303 HG2 0.02 0.08 0.04 -0.04 1.67 1.78 1zz3D1 ARG 303 HG3 0.02 0.13 0.11 -0.04 1.67 1.89 1zz3D1 ARG 303 HD2 0.01 -0.17 0.01 -0.04 3.22 3.03 1zz3D1 ARG 303 HD3 0.01 -0.00 0.08 -0.04 3.22 3.27 1zz3D1 ILE 304 H 0.05 0.45 0.46 -0.55 8.25 8.66 1zz3D1 ILE 304 HA -0.06 0.28 1.00 -0.75 4.18 4.65 1zz3D1 ILE 304 HB 0.01 0.02 -0.23 -0.04 1.89 1.64 1zz3D1 ILE 304 HG12 -0.41 -0.11 -0.26 -0.04 1.49 0.67 1zz3D1 ILE 304 HG13 -0.26 0.06 -0.07 -0.04 1.21 0.90 1zz3D1 ILE 304 HG23 0.18 0.06 0.04 -0.04 0.93 1.17 1zz3D1 ILE 304 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.54 1zz3D1 VAL 305 H -0.14 0.66 0.36 -0.55 8.24 8.57 1zz3D1 VAL 305 HA 0.06 0.16 0.97 -0.75 4.13 4.56 1zz3D1 VAL 305 HB -0.07 -0.04 0.12 -0.04 2.12 2.09 1zz3D1 VAL 305 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.66 1zz3D1 VAL 305 HG23 0.00 0.02 -0.28 -0.04 0.95 0.65 1zz3D1 PHE 306 H 0.25 0.78 0.35 -0.55 8.34 9.16 1zz3D1 PHE 306 HA -0.30 0.10 1.02 -0.75 4.62 4.69 1zz3D1 PHE 306 HB2 -0.40 0.05 0.29 -0.04 3.15 3.05 1zz3D1 PHE 306 HB3 -0.77 -0.09 0.04 -0.04 3.06 2.20 1zz3D1 PHE 306 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.26 1zz3D1 PHE 306 HE2 0.24 0.02 -0.09 -0.04 7.38 7.51 1zz3D1 PHE 306 HZ 0.26 0.05 -0.05 -0.04 7.32 7.54 1zz3D1 VAL 307 H -0.29 0.71 0.40 -0.55 8.24 8.51 1zz3D1 VAL 307 HA -0.20 0.21 1.02 -0.75 4.13 4.40 1zz3D1 VAL 307 HB -0.15 -0.06 0.10 -0.04 2.12 1.97 1zz3D1 VAL 307 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.77 1zz3D1 VAL 307 HG23 -0.11 0.02 -0.24 -0.04 0.95 0.58 1zz3D1 GLN 308 H -0.06 0.59 0.39 -0.55 8.47 8.85 1zz3D1 GLN 308 HA 0.05 0.16 0.42 -0.75 4.36 4.23 1zz3D1 GLN 308 HB2 0.34 -0.05 0.25 -0.04 2.15 2.65 1zz3D1 GLN 308 HB3 0.07 0.02 0.28 -0.04 2.02 2.35 1zz3D1 GLN 308 HG2 0.23 -0.00 0.01 -0.04 2.40 2.59 1zz3D1 GLN 308 HG3 0.09 0.27 -0.13 -0.04 2.39 2.58 1zz3D1 GLN 308 HE21 0.16 -0.21 0.01 -0.04 6.97 6.88 1zz3D1 GLN 308 HE22 0.06 0.23 -0.11 -0.04 7.69 7.84 1zz3D1 GLU 309 H -0.12 0.45 -0.08 -0.55 8.60 8.31 1zz3D1 GLU 309 HA -0.09 0.06 0.83 -0.75 4.29 4.33 1zz3D1 GLU 309 HB2 -0.25 -0.07 -0.06 -0.04 2.09 1.67 1zz3D1 GLU 309 HB3 -0.44 -0.08 0.18 -0.04 1.99 1.61 1zz3D1 GLU 309 HG2 -0.21 0.22 -0.27 -0.04 2.34 2.05 1zz3D1 GLU 309 HG3 -0.32 0.00 -0.08 -0.04 2.34 1.91 1zz3D1 GLY 310 H -0.08 -0.04 0.15 -0.55 8.43 7.91 1zz3D1 GLY 310 HA2 -0.02 0.31 0.41 -0.51 4.01 4.19 1zz3D1 GLY 310 HA3 0.16 -0.03 0.37 -0.51 4.01 4.00 1zz3D1 GLY 311 H -0.97 0.19 0.04 -0.55 8.43 7.14 1zz3D1 GLY 311 HA2 -0.04 -0.09 0.24 -0.51 4.01 3.62 1zz3D1 GLY 311 HA3 -0.08 0.16 0.69 -0.51 4.01 4.27 1zz3D1 TYR 312 H 0.10 0.01 0.15 -0.55 8.29 7.99 1zz3D1 TYR 312 HA 0.12 0.33 0.81 -0.75 4.56 5.07 1zz3D1 TYR 312 HB2 0.15 -0.12 0.10 -0.04 3.06 3.14 1zz3D1 TYR 312 HB3 0.12 0.21 0.19 -0.04 2.98 3.46 1zz3D1 TYR 312 HD2 0.18 0.18 -0.02 -0.04 7.15 7.45 1zz3D1 TYR 312 HE2 0.26 0.04 -0.03 -0.04 6.85 7.07 1zz3D1 SER 313 H 0.11 -0.08 0.08 -0.55 8.46 8.03 1zz3D1 SER 313 HA 0.11 0.39 1.02 -0.75 4.49 5.25 1zz3D1 SER 313 HB2 0.16 0.29 -0.06 -0.04 3.95 4.30 1zz3D1 SER 313 HB3 0.14 -0.16 0.14 -0.04 3.93 4.01 1zz3D1 PRO 314 HA -0.04 0.10 0.42 -0.51 4.44 4.40 1zz3D1 PRO 314 HB2 -0.21 0.07 -0.06 -0.04 2.28 2.05 1zz3D1 PRO 314 HB3 -0.07 0.01 -0.01 -0.04 2.02 1.91 1zz3D1 PRO 314 HG2 -0.82 0.00 0.07 -0.04 2.03 1.24 1zz3D1 PRO 314 HG3 -0.22 0.10 0.06 -0.04 2.03 1.94 1zz3D1 PRO 314 HD2 -0.09 0.09 0.33 -0.04 3.68 3.97 1zz3D1 PRO 314 HD3 -0.01 0.35 0.15 -0.04 3.65 4.11 1zz3D1 HIS 315 H -0.33 0.09 -0.22 -0.55 8.41 7.41 1zz3D1 HIS 315 HA 0.12 0.16 0.49 -0.75 4.63 4.65 1zz3D1 HIS 315 HB2 -0.01 -0.06 0.04 -0.04 3.26 3.19 1zz3D1 HIS 315 HB3 0.11 0.04 0.03 -0.04 3.20 3.33 1zz3D1 HIS 315 HD2 0.04 0.01 0.08 -0.04 6.97 7.05 1zz3D1 HIS 315 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1zz3D1 TYR 316 H 0.14 -0.00 -0.19 -0.55 8.29 7.69 1zz3D1 TYR 316 HA -0.02 0.23 0.59 -0.75 4.56 4.61 1zz3D1 TYR 316 HB2 -0.29 0.06 -0.06 -0.04 3.06 2.74 1zz3D1 TYR 316 HB3 -0.06 -0.03 -0.02 -0.04 2.98 2.83 1zz3D1 TYR 316 HD2 -0.17 0.04 -0.02 -0.04 7.15 6.95 1zz3D1 TYR 316 HE2 0.08 -0.01 0.02 -0.04 6.85 6.91 1zz3D1 LEU 317 H -0.00 0.43 0.08 -0.55 8.37 8.33 1zz3D1 LEU 317 HA -0.33 -0.07 0.41 -0.75 4.35 3.60 1zz3D1 LEU 317 HB2 -0.03 -0.21 0.04 -0.04 1.64 1.40 1zz3D1 LEU 317 HB3 -0.07 0.24 -0.03 -0.04 1.64 1.74 1zz3D1 LEU 317 HG -0.18 -0.12 -0.01 -0.04 1.64 1.30 1zz3D1 LEU 317 HD13 0.07 0.00 -0.18 -0.04 0.93 0.79 1zz3D1 LEU 317 HD23 -0.06 0.05 -0.38 -0.04 0.89 0.46 1zz3D1 PRO 318 HA -0.47 0.02 0.34 -0.51 4.44 3.81 1zz3D1 PRO 318 HB2 -0.62 0.05 -0.08 -0.04 2.28 1.58 1zz3D1 PRO 318 HB3 -0.29 0.13 -0.08 -0.04 2.02 1.74 1zz3D1 PRO 318 HG2 -0.11 0.19 -0.09 -0.04 2.03 1.98 1zz3D1 PRO 318 HG3 -0.09 -0.01 -0.21 -0.04 2.03 1.68 1zz3D1 PRO 318 HD2 -0.07 0.13 -0.69 -0.04 3.68 3.02 1zz3D1 PRO 318 HD3 -0.09 0.12 -0.13 -0.04 3.65 3.51 1zz3D1 PHE 319 H -0.29 0.33 -0.27 -0.55 8.34 7.55 1zz3D1 PHE 319 HA -0.22 0.13 0.54 -0.75 4.62 4.31 1zz3D1 PHE 319 HB2 -0.25 0.03 0.14 -0.04 3.15 3.04 1zz3D1 PHE 319 HB3 -0.08 -0.09 0.09 -0.04 3.06 2.95 1zz3D1 PHE 319 HD2 0.08 0.05 0.08 -0.04 7.28 7.45 1zz3D1 PHE 319 HE2 0.13 0.09 0.04 -0.04 7.38 7.60 1zz3D1 PHE 319 HZ 0.05 0.03 0.02 -0.04 7.32 7.38 1zz3D1 CYS 320 H -0.66 0.40 -0.07 -0.55 8.50 7.62 1zz3D1 CYS 320 HA -0.41 -0.05 0.50 -0.75 4.58 3.87 1zz3D1 CYS 320 HB2 -1.02 0.12 0.15 -0.04 2.97 2.17 1zz3D1 CYS 320 HB3 -1.14 -0.01 -0.02 -0.04 2.97 1.76 1zz3D1 GLY 321 H -1.31 0.67 -0.08 -0.55 8.43 7.17 1zz3D1 GLY 321 HA2 -1.35 0.01 0.29 -0.51 4.01 2.44 1zz3D1 GLY 321 HA3 -2.42 0.07 0.23 -0.51 4.01 1.38 1zz3D1 LEU 322 H -0.62 0.66 -0.09 -0.55 8.37 7.78 1zz3D1 LEU 322 HA -0.07 0.02 0.38 -0.75 4.35 3.93 1zz3D1 LEU 322 HB2 -0.23 0.09 0.08 -0.04 1.64 1.55 1zz3D1 LEU 322 HB3 -0.16 0.02 0.10 -0.04 1.64 1.56 1zz3D1 LEU 322 HG -0.06 -0.02 -0.17 -0.04 1.64 1.35 1zz3D1 LEU 322 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1zz3D1 LEU 322 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 1zz3D1 ALA 323 H -0.23 0.41 -0.35 -0.55 8.40 7.69 1zz3D1 ALA 323 HA -0.04 0.02 0.28 -0.75 4.34 3.85 1zz3D1 ALA 323 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 1zz3D1 VAL 324 H -0.13 0.33 -0.24 -0.55 8.24 7.65 1zz3D1 VAL 324 HA 0.05 0.02 0.45 -0.75 4.13 3.90 1zz3D1 VAL 324 HB 0.12 0.10 0.10 -0.04 2.12 2.39 1zz3D1 VAL 324 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1zz3D1 VAL 324 HG23 0.43 0.03 -0.06 -0.04 0.95 1.30 1zz3D1 ILE 325 H -0.09 0.48 -0.05 -0.55 8.25 8.04 1zz3D1 ILE 325 HA -0.02 0.03 0.39 -0.75 4.18 3.82 1zz3D1 ILE 325 HB -0.06 0.08 0.13 -0.04 1.89 2.00 1zz3D1 ILE 325 HG12 -0.12 0.05 0.03 -0.04 1.49 1.42 1zz3D1 ILE 325 HG13 -0.00 -0.06 -0.07 -0.04 1.21 1.03 1zz3D1 ILE 325 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.67 1zz3D1 ILE 325 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 1zz3D1 GLU 326 H -0.05 0.67 -0.14 -0.55 8.60 8.54 1zz3D1 GLU 326 HA -0.04 0.02 0.39 -0.75 4.29 3.91 1zz3D1 GLU 326 HB2 -0.02 0.11 0.08 -0.04 2.09 2.21 1zz3D1 GLU 326 HB3 -0.03 -0.08 -0.15 -0.04 1.99 1.70 1zz3D1 GLU 326 HG2 -0.04 0.23 0.15 -0.04 2.34 2.63 1zz3D1 GLU 326 HG3 -0.04 0.09 0.00 -0.04 2.34 2.35 1zz3D1 GLU 327 H -0.00 0.40 -0.31 -0.55 8.60 8.15 1zz3D1 GLU 327 HA 0.03 0.04 0.56 -0.75 4.29 4.16 1zz3D1 GLU 327 HB2 0.06 0.09 0.08 -0.04 2.09 2.28 1zz3D1 GLU 327 HB3 0.08 -0.03 -0.02 -0.04 1.99 1.98 1zz3D1 GLU 327 HG2 0.03 0.20 0.05 -0.04 2.34 2.58 1zz3D1 GLU 327 HG3 0.07 0.06 0.07 -0.04 2.34 2.50 1zz3D1 LEU 328 H 0.01 0.35 -0.19 -0.55 8.37 7.98 1zz3D1 LEU 328 HA 0.08 0.10 0.58 -0.75 4.35 4.35 1zz3D1 LEU 328 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 1zz3D1 LEU 328 HB3 0.09 0.00 -0.07 -0.04 1.64 1.62 1zz3D1 LEU 328 HG -0.06 0.00 -0.06 -0.04 1.64 1.48 1zz3D1 LEU 328 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 1zz3D1 LEU 328 HD23 0.25 0.00 -0.04 -0.04 0.89 1.06 1zz3D1 THR 329 H 0.00 0.33 -0.04 -0.55 8.28 8.03 1zz3D1 THR 329 HA 0.02 0.19 0.55 -0.75 4.39 4.41 1zz3D1 THR 329 HB -0.04 0.02 0.08 -0.04 4.32 4.33 1zz3D1 THR 329 HG23 0.03 0.05 -0.05 -0.04 1.22 1.20 1zz3D1 GLY 330 H -0.01 0.35 -0.26 -0.55 8.43 7.96 1zz3D1 GLY 330 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.75 1zz3D1 GLY 330 HA3 -0.02 0.09 0.49 -0.51 4.01 4.06 1zz3D1 VAL 331 H -0.09 0.10 -0.29 -0.55 8.24 7.41 1zz3D1 VAL 331 HA -0.13 0.14 0.73 -0.75 4.13 4.12 1zz3D1 VAL 331 HB -0.29 -0.04 0.09 -0.04 2.12 1.84 1zz3D1 VAL 331 HG13 -0.28 -0.02 -0.15 -0.04 0.97 0.47 1zz3D1 VAL 331 HG23 -0.63 0.06 -0.13 -0.04 0.95 0.21 1zz3D1 ARG 332 H -0.06 0.25 0.01 -0.55 8.46 8.12 1zz3D1 ARG 332 HA -0.03 0.10 0.66 -0.75 4.34 4.31 1zz3D1 ARG 332 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 1zz3D1 ARG 332 HB3 -0.02 -0.06 0.00 -0.04 1.80 1.69 1zz3D1 ARG 332 HG2 -0.02 0.01 -0.29 -0.04 1.67 1.33 1zz3D1 ARG 332 HG3 -0.03 0.09 -0.41 -0.04 1.67 1.29 1zz3D1 ARG 332 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1zz3D1 ARG 332 HD3 -0.01 -0.08 -0.08 -0.04 3.22 3.00 1zz3D1 SER 333 H -0.03 0.24 0.04 -0.55 8.46 8.17 1zz3D1 SER 333 HA -0.02 0.15 0.28 -0.75 4.49 4.15 1zz3D1 SER 333 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1zz3D1 SER 333 HB3 -0.03 -0.02 -0.15 -0.04 3.93 3.69 1zz3D1 LEU 334 H 0.00 0.14 -0.12 -0.55 8.37 7.84 1zz3D1 LEU 334 HA 0.02 0.18 0.70 -0.75 4.35 4.50 1zz3D1 LEU 334 HB2 0.03 0.05 -0.28 -0.04 1.64 1.40 1zz3D1 LEU 334 HB3 0.07 -0.08 -0.01 -0.04 1.64 1.57 1zz3D1 LEU 334 HG 0.12 0.13 -0.00 -0.04 1.64 1.84 1zz3D1 LEU 334 HD13 0.04 0.01 0.10 -0.04 0.93 1.04 1zz3D1 LEU 334 HD23 0.16 -0.03 -0.03 -0.04 0.89 0.95 1zz3D1 PRO 335 HA -0.02 0.05 0.48 -0.51 4.44 4.44 1zz3D1 PRO 335 HB2 -0.05 -0.03 -0.21 -0.04 2.28 1.95 1zz3D1 PRO 335 HB3 -0.04 0.02 0.04 -0.04 2.02 1.99 1zz3D1 PRO 335 HG2 -0.03 0.04 0.02 -0.04 2.03 2.02 1zz3D1 PRO 335 HG3 -0.02 0.07 0.02 -0.04 2.03 2.05 1zz3D1 PRO 335 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 1zz3D1 PRO 335 HD3 -0.00 0.22 0.14 -0.04 3.65 3.96 1zz3D1 ASP 336 H 0.00 0.12 0.13 -0.55 8.40 8.10 1zz3D1 ASP 336 HA -0.12 0.22 0.75 -0.75 4.63 4.74 1zz3D1 ASP 336 HB2 0.12 0.10 0.11 -0.04 2.71 3.00 1zz3D1 ASP 336 HB3 0.14 -0.01 0.21 -0.04 2.70 2.99 1zz3D1 PRO 337 HA -0.17 0.11 0.27 -0.51 4.44 4.15 1zz3D1 PRO 337 HB2 -0.45 0.03 0.04 -0.04 2.28 1.86 1zz3D1 PRO 337 HB3 -0.27 0.10 0.07 -0.04 2.02 1.89 1zz3D1 PRO 337 HG2 -0.81 -0.01 0.02 -0.04 2.03 1.20 1zz3D1 PRO 337 HG3 -0.65 0.12 0.06 -0.04 2.03 1.52 1zz3D1 PRO 337 HD2 -1.32 -0.01 0.21 -0.04 3.68 2.52 1zz3D1 PRO 337 HD3 -0.68 0.44 0.21 -0.04 3.65 3.58 1zz3D1 TYR 338 H 0.08 0.06 -0.45 -0.55 8.29 7.43 1zz3D1 TYR 338 HA -0.05 0.22 0.67 -0.75 4.56 4.65 1zz3D1 TYR 338 HB2 -0.05 -0.06 -0.02 -0.04 3.06 2.88 1zz3D1 TYR 338 HB3 -0.15 0.00 0.08 -0.04 2.98 2.87 1zz3D1 TYR 338 HD2 -0.14 -0.02 -0.02 -0.04 7.15 6.93 1zz3D1 TYR 338 HE2 -0.02 0.08 -0.03 -0.04 6.85 6.83 1zz3D1 HIS 339 H 0.14 0.57 -0.29 -0.55 8.41 8.28 1zz3D1 HIS 339 HA 0.08 -0.05 0.23 -0.75 4.63 4.14 1zz3D1 HIS 339 HB2 0.04 0.01 0.18 -0.04 3.26 3.45 1zz3D1 HIS 339 HB3 0.01 0.06 0.14 -0.04 3.20 3.37 1zz3D1 HIS 339 HD2 0.01 0.04 -0.18 -0.04 6.97 6.78 1zz3D1 HIS 339 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1zz3D1 GLU 340 H 0.11 0.21 -0.07 -0.55 8.60 8.30 1zz3D1 GLU 340 HA 0.01 0.08 0.41 -0.75 4.29 4.03 1zz3D1 GLU 340 HB2 0.05 0.01 0.09 -0.04 2.09 2.21 1zz3D1 GLU 340 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 1zz3D1 GLU 340 HG2 0.08 0.01 0.03 -0.04 2.34 2.43 1zz3D1 GLU 340 HG3 0.10 -0.02 0.04 -0.04 2.34 2.42 1zz3D1 PHE 341 H 0.15 0.09 -0.25 -0.55 8.34 7.78 1zz3D1 PHE 341 HA -0.05 0.08 0.39 -0.75 4.62 4.29 1zz3D1 PHE 341 HB2 -0.05 0.00 0.09 -0.04 3.15 3.15 1zz3D1 PHE 341 HB3 -0.02 0.03 0.09 -0.04 3.06 3.12 1zz3D1 PHE 341 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.16 1zz3D1 PHE 341 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 1zz3D1 PHE 341 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1zz3D1 LEU 342 H 0.00 0.44 -0.21 -0.55 8.37 8.05 1zz3D1 LEU 342 HA -0.30 0.17 0.71 -0.75 4.35 4.18 1zz3D1 LEU 342 HB2 -0.09 -0.00 0.06 -0.04 1.64 1.57 1zz3D1 LEU 342 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.48 1zz3D1 LEU 342 HG 0.13 0.09 -0.01 -0.04 1.64 1.81 1zz3D1 LEU 342 HD13 -0.55 -0.05 -0.04 -0.04 0.93 0.24 1zz3D1 LEU 342 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.68 1zz3D1 ALA 343 H -0.20 0.48 -0.03 -0.55 8.40 8.11 1zz3D1 ALA 343 HA -0.19 -0.04 0.40 -0.75 4.34 3.75 1zz3D1 ALA 343 HB3 -0.27 0.03 0.13 -0.04 1.41 1.26 1zz3D1 GLY 344 H -0.14 0.31 -0.27 -0.55 8.43 7.78 1zz3D1 GLY 344 HA2 -0.07 0.05 0.44 -0.51 4.01 3.91 1zz3D1 GLY 344 HA3 -0.10 0.05 0.28 -0.51 4.01 3.74 1zz3D1 MET 345 H -0.16 0.36 -0.38 -0.55 8.47 7.75 1zz3D1 MET 345 HA -0.11 0.06 0.41 -0.75 4.52 4.12 1zz3D1 MET 345 HB2 -0.14 0.19 0.14 -0.04 2.15 2.30 1zz3D1 MET 345 HB3 -0.11 -0.05 0.09 -0.04 2.03 1.92 1zz3D1 MET 345 HG2 -0.23 -0.03 0.04 -0.04 2.63 2.37 1zz3D1 MET 345 HG3 -0.32 0.07 0.12 -0.04 2.56 2.39 1zz3D1 MET 345 HE3 -0.56 0.02 -0.00 -0.04 2.10 1.51 1zz3D1 GLY 346 H -0.08 0.23 -0.31 -0.55 8.43 7.73 1zz3D1 GLY 346 HA2 -0.04 -0.04 0.31 -0.51 4.01 3.73 1zz3D1 GLY 346 HA3 -0.04 0.16 0.81 -0.51 4.01 4.43 1zz3D1 GLY 347 H -0.02 0.19 0.20 -0.55 8.43 8.25 1zz3D1 GLY 347 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 1zz3D1 GLY 347 HA3 -0.02 0.21 0.78 -0.51 4.01 4.47 1zz3D1 ASN 348 H -0.03 0.15 -0.20 -0.55 8.53 7.91 1zz3D1 ASN 348 HA -0.01 -0.03 0.59 -0.75 4.76 4.55 1zz3D1 ASN 348 HB2 -0.02 0.07 0.03 -0.04 2.88 2.91 1zz3D1 ASN 348 HB3 -0.01 0.05 0.15 -0.04 2.79 2.93 1zz3D1 ASN 348 HD21 -0.06 0.04 0.03 -0.04 7.03 7.00 1zz3D1 ASN 348 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 1zz3D1 THR 349 H -0.02 0.11 -0.25 -0.55 8.28 7.58 1zz3D1 THR 349 HA -0.02 0.23 0.84 -0.75 4.39 4.69 1zz3D1 THR 349 HB -0.02 -0.06 0.02 -0.04 4.32 4.22 1zz3D1 THR 349 HG23 -0.03 0.04 -0.16 -0.04 1.22 1.03 1zz3D1 LEU 350 H -0.05 0.24 0.04 -0.55 8.37 8.06 1zz3D1 LEU 350 HA -0.06 -0.05 0.42 -0.75 4.35 3.91 1zz3D1 LEU 350 HB2 -0.11 0.03 -0.01 -0.04 1.64 1.50 1zz3D1 LEU 350 HB3 -0.13 0.04 0.13 -0.04 1.64 1.64 1zz3D1 LEU 350 HG -0.18 0.04 -0.22 -0.04 1.64 1.23 1zz3D1 LEU 350 HD13 -0.12 0.01 -0.17 -0.04 0.93 0.61 1zz3D1 LEU 350 HD23 -0.68 0.03 -0.04 -0.04 0.89 0.16 1zz3D1 LEU 351 H -0.04 0.10 0.24 -0.55 8.37 8.12 1zz3D1 LEU 351 HA -0.04 0.18 0.56 -0.75 4.35 4.31 1zz3D1 LEU 351 HB2 -0.03 -0.10 0.14 -0.04 1.64 1.61 1zz3D1 LEU 351 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.68 1zz3D1 LEU 351 HG -0.02 0.10 0.11 -0.04 1.64 1.78 1zz3D1 LEU 351 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1zz3D1 LEU 351 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1zz3D1 ASP 352 H -0.03 0.21 0.17 -0.55 8.40 8.20 1zz3D1 ASP 352 HA -0.04 0.13 0.35 -0.75 4.63 4.31 1zz3D1 ASP 352 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.77 1zz3D1 ASP 352 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 1zz3D1 ALA 353 H -0.02 0.09 -0.12 -0.55 8.40 7.80 1zz3D1 ALA 353 HA -0.02 0.12 0.43 -0.75 4.34 4.12 1zz3D1 ALA 353 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1zz3D1 GLU 354 H -0.03 0.05 -0.30 -0.55 8.60 7.77 1zz3D1 GLU 354 HA -0.04 0.12 0.51 -0.75 4.29 4.13 1zz3D1 GLU 354 HB2 -0.05 0.05 0.16 -0.04 2.09 2.21 1zz3D1 GLU 354 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.94 1zz3D1 GLU 354 HG2 -0.03 0.08 0.06 -0.04 2.34 2.42 1zz3D1 GLU 354 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 1zz3D1 ARG 355 H -0.06 0.57 -0.07 -0.55 8.46 8.35 1zz3D1 ARG 355 HA -0.03 0.03 0.41 -0.75 4.34 3.99 1zz3D1 ARG 355 HB2 -0.17 -0.03 -0.01 -0.04 1.90 1.66 1zz3D1 ARG 355 HB3 -0.06 0.07 0.10 -0.04 1.80 1.87 1zz3D1 ARG 355 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.48 1zz3D1 ARG 355 HG3 -0.14 -0.01 0.00 -0.04 1.67 1.48 1zz3D1 ARG 355 HD2 -0.04 -0.00 -0.04 -0.04 3.22 3.09 1zz3D1 ARG 355 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 1zz3D1 ALA 356 H -0.02 0.55 -0.19 -0.55 8.40 8.19 1zz3D1 ALA 356 HA -0.00 0.03 0.32 -0.75 4.34 3.93 1zz3D1 ALA 356 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1zz3D1 ALA 357 H -0.03 0.44 -0.16 -0.55 8.40 8.11 1zz3D1 ALA 357 HA -0.05 -0.01 0.41 -0.75 4.34 3.94 1zz3D1 ALA 357 HB3 -0.07 0.07 0.19 -0.04 1.41 1.56 1zz3D1 ILE 358 H -0.00 0.38 -0.22 -0.55 8.25 7.86 1zz3D1 ILE 358 HA -0.04 0.07 0.46 -0.75 4.18 3.92 1zz3D1 ILE 358 HB 0.13 0.07 0.12 -0.04 1.89 2.17 1zz3D1 ILE 358 HG12 -0.05 -0.02 -0.02 -0.04 1.49 1.36 1zz3D1 ILE 358 HG13 -0.03 0.08 0.03 -0.04 1.21 1.25 1zz3D1 ILE 358 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1zz3D1 ILE 358 HD13 0.07 -0.06 -0.08 -0.04 0.88 0.77 1zz3D1 GLU 359 H 0.02 0.53 -0.07 -0.55 8.60 8.53 1zz3D1 GLU 359 HA 0.01 0.01 0.37 -0.75 4.29 3.92 1zz3D1 GLU 359 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1zz3D1 GLU 359 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 1zz3D1 GLU 359 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1zz3D1 GLU 359 HG3 0.00 0.01 -0.02 -0.04 2.34 2.30 1zz3D1 GLU 360 H -0.01 0.40 -0.34 -0.55 8.60 8.10 1zz3D1 GLU 360 HA -0.01 -0.02 0.41 -0.75 4.29 3.92 1zz3D1 GLU 360 HB2 -0.03 0.28 0.11 -0.04 2.09 2.41 1zz3D1 GLU 360 HB3 -0.02 -0.08 0.05 -0.04 1.99 1.90 1zz3D1 GLU 360 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 1zz3D1 GLU 360 HG3 -0.02 0.29 0.09 -0.04 2.34 2.65 1zz3D1 ILE 361 H -0.02 0.45 -0.36 -0.55 8.25 7.77 1zz3D1 ILE 361 HA -0.02 0.11 0.64 -0.75 4.18 4.16 1zz3D1 ILE 361 HB -0.03 0.03 0.03 -0.04 1.89 1.88 1zz3D1 ILE 361 HG12 -0.04 0.12 0.16 -0.04 1.49 1.70 1zz3D1 ILE 361 HG13 -0.05 -0.09 0.10 -0.04 1.21 1.13 1zz3D1 ILE 361 HG23 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1zz3D1 ILE 361 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 1zz3D1 VAL 362 H -0.02 0.27 -0.13 -0.55 8.24 7.81 1zz3D1 VAL 362 HA -0.03 0.07 0.31 -0.75 4.13 3.73 1zz3D1 VAL 362 HB -0.01 0.12 0.17 -0.04 2.12 2.36 1zz3D1 VAL 362 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 1zz3D1 VAL 362 HG23 -0.03 0.05 0.01 -0.04 0.95 0.94 1zz3D1 PRO 363 HA -0.01 0.02 0.42 -0.51 4.44 4.35 1zz3D1 PRO 363 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 1zz3D1 PRO 363 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 1zz3D1 PRO 363 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1zz3D1 PRO 363 HG3 -0.01 -0.04 0.04 -0.04 2.03 1.99 1zz3D1 PRO 363 HD2 -0.01 0.27 -0.41 -0.04 3.68 3.48 1zz3D1 PRO 363 HD3 -0.01 0.17 0.07 -0.04 3.65 3.84 1zz3D1 LEU 364 H -0.03 0.50 -0.34 -0.55 8.37 7.95 1zz3D1 LEU 364 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1zz3D1 LEU 364 HB2 -0.04 0.26 0.17 -0.04 1.64 1.99 1zz3D1 LEU 364 HB3 -0.08 0.02 0.06 -0.04 1.64 1.60 1zz3D1 LEU 364 HG -0.05 -0.05 0.07 -0.04 1.64 1.57 1zz3D1 LEU 364 HD13 -0.02 -0.05 0.05 -0.04 0.93 0.87 1zz3D1 LEU 364 HD23 -0.04 0.04 0.11 -0.04 0.89 0.96 1zz3D1 LEU 365 H -0.03 0.49 -0.27 -0.55 8.37 8.01 1zz3D1 LEU 365 HA -0.05 0.06 0.30 -0.75 4.35 3.91 1zz3D1 LEU 365 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 1zz3D1 LEU 365 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1zz3D1 LEU 365 HG -0.03 0.04 0.09 -0.04 1.64 1.70 1zz3D1 LEU 365 HD13 -0.02 0.01 0.10 -0.04 0.93 0.98 1zz3D1 LEU 365 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1zz3D1 ALA 366 H -0.03 0.27 -0.28 -0.55 8.40 7.82 1zz3D1 ALA 366 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1zz3D1 ALA 366 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1zz3D1 ASP 367 H -0.06 0.40 -0.47 -0.55 8.40 7.72 1zz3D1 ASP 367 HA -0.03 0.08 0.63 -0.75 4.63 4.55 1zz3D1 ASP 367 HB2 -0.13 0.17 0.09 -0.04 2.71 2.80 1zz3D1 ASP 367 HB3 -0.09 0.00 0.14 -0.04 2.70 2.72 1zz3D1 ILE 368 H -0.06 0.37 -0.30 -0.55 8.25 7.71 1zz3D1 ILE 368 HA -0.24 0.20 0.38 -0.75 4.18 3.76 1zz3D1 ILE 368 HB 0.01 0.04 0.07 -0.04 1.89 1.96 1zz3D1 ILE 368 HG12 -0.20 0.11 -0.01 -0.04 1.49 1.35 1zz3D1 ILE 368 HG13 -0.13 0.02 0.01 -0.04 1.21 1.06 1zz3D1 ILE 368 HG23 0.22 0.03 -0.08 -0.04 0.93 1.05 1zz3D1 ILE 368 HD13 -0.04 -0.03 0.01 -0.04 0.88 0.78