============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 13 1.000 -7.805 -89.180 -12.047 -99.200 -91.000 TYR 22 0.840 3.969 -73.412 -17.041 -99.200 -91.000 HIS 23 0.900 9.348 -73.750 -14.256 -99.200 -91.000 HIS 29 0.900 13.467 -77.318 -21.941 -99.200 -91.000 TRP 30 1.040 14.278 -73.113 -23.489 -99.200 -91.000 TRP6 30 1.020 13.319 -71.363 -22.208 -99.200 -91.000 HIS 34 0.900 24.467 -69.518 -14.895 -99.200 -91.000 TYR 41 0.840 22.217 -69.496 -0.734 -99.200 -91.000 TYR 44 0.840 20.860 -75.261 -3.672 -99.200 -91.000 PHE 51 1.000 15.351 -73.009 -7.307 -99.200 -91.000 PHE 72 1.000 -8.589 -82.432 -19.671 -99.200 -91.000 TYR 83 0.840 -4.827 -83.996 2.558 -99.200 -91.000 HIS 88 0.900 -10.736 -77.098 2.721 -99.200 -91.000 PHE 92 1.000 -16.336 -76.008 0.156 -99.200 -91.000 TRP 105 1.040 -12.622 -68.509 -7.620 -99.200 -91.000 TRP6 105 1.020 -12.103 -66.792 -6.076 -99.200 -91.000 TYR 108 0.840 -9.846 -66.096 -1.520 -99.200 -91.000 TYR 113 0.840 -8.094 -73.624 7.457 -99.200 -91.000 TYR 114 0.840 -5.718 -75.052 3.562 -99.200 -91.000 TRP 132 1.040 -14.911 -70.840 -15.966 -99.200 -91.000 TRP6 132 1.020 -16.610 -69.578 -17.017 -99.200 -91.000 HIS 144 0.900 -13.899 -68.617 -28.756 -99.200 -91.000 PHE 157 1.000 -0.067 -67.117 -29.313 -99.200 -91.000 TYR 158 0.840 5.702 -62.414 -25.069 -99.200 -91.000 PHE 171 1.000 6.319 -67.801 -31.926 -99.200 -91.000 HIS 178 0.900 20.838 -67.456 -19.862 -99.200 -91.000 HIS 179 0.900 25.472 -64.789 -16.600 -99.200 -91.000 PHE 205 1.000 11.737 -60.766 -32.886 -99.200 -91.000 TRP 206 1.040 7.558 -55.549 -30.145 -99.200 -91.000 TRP6 206 1.020 5.389 -56.195 -29.464 -99.200 -91.000 PHE 208 1.000 17.919 -59.413 -20.881 -99.200 -91.000 TRP 211 1.040 11.204 -67.843 -12.342 -99.200 -91.000 TRP6 211 1.020 11.706 -69.054 -10.368 -99.200 -91.000 TYR 217 0.840 22.313 -57.134 -11.921 -99.200 -91.000 TYR 228 0.840 23.116 -53.396 -26.629 -99.200 -91.000 TRP 232 1.040 8.129 -57.403 -21.103 -99.200 -91.000 TRP6 232 1.020 6.405 -57.725 -22.676 -99.200 -91.000 TYR 242 0.840 2.610 -56.288 -3.315 -99.200 -91.000 TRP 243 1.040 6.177 -50.917 0.159 -99.200 -91.000 TRP6 243 1.020 6.143 -53.194 0.825 -99.200 -91.000 TYR 245 0.840 8.112 -56.081 -9.253 -99.200 -91.000 HIS 261 0.900 6.302 -66.875 -9.910 -99.200 -91.000 TRP 266 1.040 -9.326 -58.530 -2.380 -99.200 -91.000 TRP6 266 1.020 -10.125 -60.753 -2.423 -99.200 -91.000 PHE 268 1.000 -2.470 -60.122 -10.634 -99.200 -91.000 TRP 284 1.040 0.838 -71.480 -11.556 -99.200 -91.000 TRP6 284 1.020 2.936 -70.694 -12.303 -99.200 -91.000 HIS 301 0.900 -6.205 -49.385 -11.421 -99.200 -91.000 HIS 308 0.900 3.949 -68.208 -16.779 -99.200 -91.000 TYR 313 0.840 -6.296 -75.370 -19.207 -99.200 -91.000 TYR 315 0.840 -2.795 -70.932 -26.510 -99.200 -91.000 HIS 316 0.900 -10.891 -71.771 -25.762 -99.200 -91.000 PHE 317 1.000 -9.500 -64.151 -19.002 -99.200 -91.000 PHE 326 1.000 1.731 -57.577 -26.471 -99.200 -91.000 PHE 329 1.000 4.108 -71.809 -28.215 -99.200 -91.000 PHE 340 1.000 -0.156 -76.219 -19.801 -99.200 -91.000 HIS 341 0.900 4.560 -83.586 -26.426 -99.200 -91.000 PHE 364 1.000 -10.550 -73.569 -20.573 -99.200 -91.000 HIS 375 0.900 -0.511 -92.042 -7.105 -99.200 -91.000 TYR 378 0.840 -3.864 -87.805 -0.757 -99.200 -91.000 HIS 380 0.900 -14.217 -86.968 -2.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oz3D1 SER 0 HA -0.00 -0.05 0.15 -0.75 4.49 3.83 2oz3D1 SER 0 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2oz3D1 SER 0 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.80 2oz3D1 LEU 1 H -0.00 0.13 0.07 -0.55 8.37 8.02 2oz3D1 LEU 1 HA -0.00 0.02 0.70 -0.75 4.35 4.31 2oz3D1 LEU 1 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.70 2oz3D1 LEU 1 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2oz3D1 LEU 1 HG -0.00 -0.04 0.08 -0.04 1.64 1.64 2oz3D1 LEU 1 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2oz3D1 LEU 1 HD23 -0.01 0.04 -0.17 -0.04 0.89 0.71 2oz3D1 SER 2 H -0.00 0.11 0.13 -0.55 8.46 8.16 2oz3D1 SER 2 HA -0.00 0.09 0.55 -0.75 4.49 4.37 2oz3D1 SER 2 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2oz3D1 SER 2 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2oz3D1 ILE 3 H -0.00 0.15 0.15 -0.55 8.25 7.99 2oz3D1 ILE 3 HA -0.01 0.24 0.82 -0.75 4.18 4.48 2oz3D1 ILE 3 HB -0.01 0.01 0.13 -0.04 1.89 1.98 2oz3D1 ILE 3 HG12 -0.02 -0.09 -0.02 -0.04 1.49 1.32 2oz3D1 ILE 3 HG13 -0.02 0.06 -0.03 -0.04 1.21 1.18 2oz3D1 ILE 3 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2oz3D1 ILE 3 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 2oz3D1 PRO 4 HA 0.00 0.04 0.50 -0.51 4.44 4.47 2oz3D1 PRO 4 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 2oz3D1 PRO 4 HB3 0.01 -0.22 0.19 -0.04 2.02 1.95 2oz3D1 PRO 4 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 2oz3D1 PRO 4 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2oz3D1 PRO 4 HD2 -0.01 0.05 0.24 -0.04 3.68 3.91 2oz3D1 PRO 4 HD3 -0.00 0.46 0.33 -0.04 3.65 4.39 2oz3D1 THR 5 H 0.01 0.10 0.21 -0.55 8.28 8.05 2oz3D1 THR 5 HA 0.00 0.23 0.85 -0.75 4.39 4.72 2oz3D1 THR 5 HB 0.01 0.08 -0.09 -0.04 4.32 4.28 2oz3D1 THR 5 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 2oz3D1 ILE 6 H 0.01 0.73 0.17 -0.55 8.25 8.61 2oz3D1 ILE 6 HA 0.02 0.00 0.80 -0.75 4.18 4.24 2oz3D1 ILE 6 HB 0.02 0.16 0.11 -0.04 1.89 2.13 2oz3D1 ILE 6 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.23 2oz3D1 ILE 6 HG13 0.01 0.00 -0.27 -0.04 1.21 0.91 2oz3D1 ILE 6 HG23 0.03 0.01 -0.39 -0.04 0.93 0.54 2oz3D1 ILE 6 HD13 0.01 0.01 -0.13 -0.04 0.88 0.74 2oz3D1 LYS 7 H 0.03 0.52 0.30 -0.55 8.42 8.71 2oz3D1 LYS 7 HA 0.02 0.08 0.56 -0.75 4.32 4.22 2oz3D1 LYS 7 HB2 0.02 -0.05 -0.14 -0.04 1.87 1.66 2oz3D1 LYS 7 HB3 0.03 0.06 0.02 -0.04 1.79 1.86 2oz3D1 LYS 7 HG2 0.02 0.00 -0.08 -0.04 1.46 1.35 2oz3D1 LYS 7 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 2oz3D1 LYS 7 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2oz3D1 LYS 7 HD3 0.02 0.02 -0.08 -0.04 1.68 1.61 2oz3D1 LYS 7 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2oz3D1 LYS 7 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2oz3D1 GLN 8 H 0.04 0.37 0.14 -0.55 8.47 8.48 2oz3D1 GLN 8 HA 0.07 0.16 0.81 -0.75 4.36 4.64 2oz3D1 GLN 8 HB2 0.03 -0.06 -0.21 -0.04 2.15 1.87 2oz3D1 GLN 8 HB3 0.04 -0.02 -0.10 -0.04 2.02 1.90 2oz3D1 GLN 8 HG2 0.02 0.09 0.02 -0.04 2.40 2.49 2oz3D1 GLN 8 HG3 0.00 -0.01 -0.11 -0.04 2.39 2.23 2oz3D1 GLN 8 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.78 2oz3D1 GLN 8 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2oz3D1 VAL 9 H 0.10 0.24 0.15 -0.55 8.24 8.18 2oz3D1 VAL 9 HA 0.05 0.30 1.15 -0.75 4.13 4.88 2oz3D1 VAL 9 HB 0.04 -0.04 0.00 -0.04 2.12 2.08 2oz3D1 VAL 9 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 2oz3D1 VAL 9 HG23 0.02 0.01 -0.19 -0.04 0.95 0.74 2oz3D1 ARG 10 H 0.02 0.80 0.34 -0.55 8.46 9.07 2oz3D1 ARG 10 HA -0.11 0.16 0.93 -0.75 4.34 4.58 2oz3D1 ARG 10 HB2 -0.08 -0.03 0.06 -0.04 1.90 1.81 2oz3D1 ARG 10 HB3 -0.73 0.04 -0.07 -0.04 1.80 1.00 2oz3D1 ARG 10 HG2 -0.08 0.05 -0.08 -0.04 1.67 1.51 2oz3D1 ARG 10 HG3 0.01 -0.08 -0.37 -0.04 1.67 1.19 2oz3D1 ARG 10 HD2 0.26 0.02 -0.09 -0.04 3.22 3.37 2oz3D1 ARG 10 HD3 0.09 -0.00 -0.10 -0.04 3.22 3.17 2oz3D1 ALA 11 H -0.22 0.23 0.17 -0.55 8.40 8.03 2oz3D1 ALA 11 HA -0.11 0.34 1.13 -0.75 4.34 4.95 2oz3D1 ALA 11 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 2oz3D1 PHE 12 H 0.05 0.75 0.31 -0.55 8.34 8.89 2oz3D1 PHE 12 HA 0.01 0.27 0.99 -0.75 4.62 5.13 2oz3D1 PHE 12 HB2 0.04 -0.05 -0.02 -0.04 3.15 3.08 2oz3D1 PHE 12 HB3 0.03 0.02 -0.03 -0.04 3.06 3.03 2oz3D1 PHE 12 HD2 0.02 0.00 -0.28 -0.04 7.28 6.98 2oz3D1 PHE 12 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 2oz3D1 PHE 12 HZ 0.01 -0.00 -0.11 -0.04 7.32 7.18 2oz3D1 VAL 13 H 0.17 0.76 0.42 -0.55 8.24 9.04 2oz3D1 VAL 13 HA 0.12 0.28 1.03 -0.75 4.13 4.81 2oz3D1 VAL 13 HB 0.11 0.03 0.13 -0.04 2.12 2.35 2oz3D1 VAL 13 HG13 0.10 0.03 -0.14 -0.04 0.97 0.92 2oz3D1 VAL 13 HG23 0.21 -0.01 -0.04 -0.04 0.95 1.07 2oz3D1 LEU 14 H 0.07 0.36 0.24 -0.55 8.37 8.50 2oz3D1 LEU 14 HA 0.06 0.09 -0.04 -0.75 4.35 3.71 2oz3D1 LEU 14 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 2oz3D1 LEU 14 HB3 0.04 0.27 0.26 -0.04 1.64 2.17 2oz3D1 LEU 14 HG 0.02 -0.13 -0.11 -0.04 1.64 1.38 2oz3D1 LEU 14 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 2oz3D1 LEU 14 HD23 0.02 -0.01 -0.28 -0.04 0.89 0.58 2oz3D1 ARG 15 H 0.02 0.23 0.18 -0.55 8.46 8.34 2oz3D1 ARG 15 HA 0.01 0.03 0.97 -0.75 4.34 4.59 2oz3D1 ARG 15 HB2 0.01 0.03 0.03 -0.04 1.90 1.93 2oz3D1 ARG 15 HB3 0.01 0.00 0.11 -0.04 1.80 1.88 2oz3D1 ARG 15 HG2 0.03 -0.07 -0.08 -0.04 1.67 1.50 2oz3D1 ARG 15 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 2oz3D1 ARG 15 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 2oz3D1 ARG 15 HD3 0.04 0.00 -0.12 -0.04 3.22 3.11 2oz3D1 GLY 16 H -0.01 0.05 0.14 -0.55 8.43 8.07 2oz3D1 GLY 16 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2oz3D1 GLY 16 HA3 0.00 0.12 0.53 -0.51 4.01 4.15 2oz3D1 GLY 17 H -0.02 0.36 0.28 -0.55 8.43 8.50 2oz3D1 GLY 17 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2oz3D1 GLY 17 HA3 0.02 0.15 0.60 -0.51 4.01 4.27 2oz3D1 GLY 18 H -0.00 0.27 0.13 -0.55 8.43 8.29 2oz3D1 GLY 18 HA2 -0.05 0.02 0.09 -0.51 4.01 3.55 2oz3D1 GLY 18 HA3 -0.16 -0.05 0.23 -0.51 4.01 3.52 2oz3D1 ALA 19 H -0.44 0.11 0.09 -0.55 8.40 7.61 2oz3D1 ALA 19 HA -1.90 0.13 0.12 -0.75 4.34 1.94 2oz3D1 ALA 19 HB3 -0.57 -0.01 -0.18 -0.04 1.41 0.62 2oz3D1 ASP 20 H -0.22 0.10 -0.16 -0.55 8.40 7.57 2oz3D1 ASP 20 HA 0.02 0.05 0.68 -0.75 4.63 4.62 2oz3D1 ASP 20 HB2 -0.01 -0.01 -0.17 -0.04 2.71 2.47 2oz3D1 ASP 20 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 2oz3D1 TYR 21 H 0.12 0.14 -0.02 -0.55 8.29 7.99 2oz3D1 TYR 21 HA -0.13 0.28 0.10 -0.75 4.56 4.05 2oz3D1 TYR 21 HB2 -0.89 -0.07 0.06 -0.04 3.06 2.12 2oz3D1 TYR 21 HB3 -0.31 0.04 -0.02 -0.04 2.98 2.65 2oz3D1 TYR 21 HD2 0.21 -0.06 0.04 -0.04 7.15 7.30 2oz3D1 TYR 21 HE2 0.05 -0.05 0.05 -0.04 6.85 6.87 2oz3D1 HIS 22 H -0.13 0.06 -0.17 -0.55 8.41 7.62 2oz3D1 HIS 22 HA -0.15 0.21 0.55 -0.75 4.63 4.49 2oz3D1 HIS 22 HB2 -0.10 -0.03 -0.06 -0.04 3.26 3.04 2oz3D1 HIS 22 HB3 -0.20 0.06 0.03 -0.04 3.20 3.04 2oz3D1 HIS 22 HD2 -0.21 0.09 -0.09 -0.04 6.97 6.72 2oz3D1 HIS 22 HE1 0.50 0.02 0.01 -0.04 7.75 8.23 2oz3D1 ASP 23 H -0.02 0.28 -0.70 -0.55 8.40 7.41 2oz3D1 ASP 23 HA -0.01 0.12 0.73 -0.75 4.63 4.71 2oz3D1 ASP 23 HB2 0.00 -0.07 0.02 -0.04 2.71 2.63 2oz3D1 ASP 23 HB3 -0.02 0.03 0.20 -0.04 2.70 2.87 2oz3D1 GLN 24 H -0.03 0.27 -0.13 -0.55 8.47 8.03 2oz3D1 GLN 24 HA 0.01 0.20 0.39 -0.75 4.36 4.21 2oz3D1 GLN 24 HB2 -0.12 -0.03 -0.11 -0.04 2.15 1.85 2oz3D1 GLN 24 HB3 0.03 -0.04 -0.07 -0.04 2.02 1.89 2oz3D1 GLN 24 HG2 -0.07 -0.26 -0.63 -0.04 2.40 1.39 2oz3D1 GLN 24 HG3 -0.24 0.12 -0.00 -0.04 2.39 2.22 2oz3D1 GLN 24 HE21 0.04 0.01 0.01 -0.04 6.97 7.00 2oz3D1 GLN 24 HE22 -0.04 0.03 -0.10 -0.04 7.69 7.54 2oz3D1 GLY 25 H 0.04 0.20 0.11 -0.55 8.43 8.24 2oz3D1 GLY 25 HA2 0.08 0.10 0.25 -0.51 4.01 3.93 2oz3D1 GLY 25 HA3 0.14 -0.06 -0.09 -0.51 4.01 3.49 2oz3D1 ASP 26 H 0.06 0.05 -0.17 -0.55 8.40 7.80 2oz3D1 ASP 26 HA 0.02 0.18 0.71 -0.75 4.63 4.78 2oz3D1 ASP 26 HB2 0.01 -0.02 0.20 -0.04 2.71 2.86 2oz3D1 ASP 26 HB3 0.01 0.10 -0.01 -0.04 2.70 2.76 2oz3D1 GLY 27 H 0.03 0.12 -0.14 -0.55 8.43 7.89 2oz3D1 GLY 27 HA2 0.03 0.30 0.97 -0.51 4.01 4.80 2oz3D1 GLY 27 HA3 0.02 0.04 0.36 -0.51 4.01 3.91 2oz3D1 HIS 28 H 0.10 0.18 -0.18 -0.55 8.41 7.96 2oz3D1 HIS 28 HA 0.03 0.26 0.52 -0.75 4.63 4.68 2oz3D1 HIS 28 HB2 -0.07 -0.17 -0.05 -0.04 3.26 2.93 2oz3D1 HIS 28 HB3 -0.17 -0.09 -0.06 -0.04 3.20 2.83 2oz3D1 HIS 28 HD2 -0.06 -0.09 -0.05 -0.04 6.97 6.73 2oz3D1 HIS 28 HE1 -0.19 0.19 -0.12 -0.04 7.75 7.58 2oz3D1 TRP 29 H 0.38 0.60 0.35 -0.55 7.97 8.75 2oz3D1 TRP 29 HA 0.12 0.13 0.64 -0.75 4.62 4.76 2oz3D1 TRP 29 HB2 0.14 0.06 0.12 -0.04 3.23 3.51 2oz3D1 TRP 29 HB3 0.10 0.13 0.20 -0.04 3.23 3.62 2oz3D1 TRP 29 HD1 0.08 0.10 -0.07 -0.04 7.22 7.29 2oz3D1 TRP 29 HE1 0.21 0.16 0.08 -0.04 10.20 10.60 2oz3D1 TRP 29 HE3 0.13 0.06 -0.30 -0.04 7.59 7.44 2oz3D1 TRP 29 HZ2 0.06 0.07 0.11 -0.04 7.44 7.63 2oz3D1 TRP 29 HZ3 0.08 0.05 -0.10 -0.04 7.13 7.12 2oz3D1 TRP 29 HH2 0.08 0.00 -0.13 -0.04 7.19 7.10 2oz3D1 ILE 30 H -0.64 0.06 -0.20 -0.55 8.25 6.92 2oz3D1 ILE 30 HA -0.77 0.17 0.25 -0.75 4.18 3.08 2oz3D1 ILE 30 HB -1.80 0.02 0.04 -0.04 1.89 0.11 2oz3D1 ILE 30 HG12 -0.25 -0.06 -0.03 -0.04 1.49 1.11 2oz3D1 ILE 30 HG13 -0.71 0.06 0.03 -0.04 1.21 0.55 2oz3D1 ILE 30 HG23 -0.79 -0.01 -0.18 -0.04 0.93 -0.10 2oz3D1 ILE 30 HD13 -0.50 0.03 -0.05 -0.04 0.88 0.31 2oz3D1 ASP 31 H -0.11 0.21 -0.61 -0.55 8.40 7.34 2oz3D1 ASP 31 HA -0.13 0.12 0.74 -0.75 4.63 4.61 2oz3D1 ASP 31 HB2 -0.12 -0.06 -0.05 -0.04 2.71 2.43 2oz3D1 ASP 31 HB3 -0.03 0.07 0.06 -0.04 2.70 2.76 2oz3D1 ASP 32 H 0.09 0.47 -0.20 -0.55 8.40 8.21 2oz3D1 ASP 32 HA 0.09 0.09 0.81 -0.75 4.63 4.86 2oz3D1 ASP 32 HB2 0.13 0.02 0.07 -0.04 2.71 2.89 2oz3D1 ASP 32 HB3 0.22 0.08 0.30 -0.04 2.70 3.26 2oz3D1 HIS 33 H 0.11 0.69 0.26 -0.55 8.41 8.92 2oz3D1 HIS 33 HA 0.06 0.17 0.42 -0.75 4.63 4.52 2oz3D1 HIS 33 HB2 0.01 -0.12 -0.08 -0.04 3.26 3.02 2oz3D1 HIS 33 HB3 -0.02 0.06 0.04 -0.04 3.20 3.24 2oz3D1 HIS 33 HD2 0.05 -0.13 -0.07 -0.04 6.97 6.78 2oz3D1 HIS 33 HE1 0.20 -0.10 0.00 -0.04 7.75 7.81 2oz3D1 ILE 34 H 0.03 -0.04 -0.31 -0.55 8.25 7.38 2oz3D1 ILE 34 HA 0.07 0.18 0.50 -0.75 4.18 4.17 2oz3D1 ILE 34 HB -0.13 -0.11 -0.08 -0.04 1.89 1.53 2oz3D1 ILE 34 HG12 0.02 -0.16 -0.39 -0.04 1.49 0.91 2oz3D1 ILE 34 HG13 -0.13 0.07 -0.14 -0.04 1.21 0.96 2oz3D1 ILE 34 HG23 -0.06 0.04 -0.13 -0.04 0.93 0.73 2oz3D1 ILE 34 HD13 0.22 0.07 -0.15 -0.04 0.88 0.98 2oz3D1 SER 35 H -0.01 0.64 0.23 -0.55 8.46 8.77 2oz3D1 SER 35 HA -0.04 0.00 0.56 -0.75 4.49 4.26 2oz3D1 SER 35 HB2 -0.02 0.00 -0.27 -0.04 3.95 3.62 2oz3D1 SER 35 HB3 -0.02 -0.07 -0.63 -0.04 3.93 3.17 2oz3D1 THR 36 H 0.04 0.25 0.24 -0.55 8.28 8.25 2oz3D1 THR 36 HA 0.40 0.38 0.82 -0.75 4.39 5.24 2oz3D1 THR 36 HB 0.39 -0.05 0.12 -0.04 4.32 4.74 2oz3D1 THR 36 HG23 0.13 0.06 -0.25 -0.04 1.22 1.12 2oz3D1 PRO 37 HA -0.07 0.12 0.41 -0.51 4.44 4.39 2oz3D1 PRO 37 HB2 -0.15 -0.04 0.14 -0.04 2.28 2.20 2oz3D1 PRO 37 HB3 -0.11 -0.03 0.13 -0.04 2.02 1.97 2oz3D1 PRO 37 HG2 -0.22 -0.06 0.09 -0.04 2.03 1.79 2oz3D1 PRO 37 HG3 -0.13 0.11 0.04 -0.04 2.03 2.00 2oz3D1 PRO 37 HD2 0.12 -0.00 0.25 -0.04 3.68 4.01 2oz3D1 PRO 37 HD3 0.09 0.62 0.45 -0.04 3.65 4.77 2oz3D1 GLY 39 HA2 0.06 0.02 0.11 -0.51 4.01 3.68 2oz3D1 GLY 39 HA3 -0.01 -0.01 0.23 -0.51 4.01 3.71 2oz3D1 LYS 40 H -0.10 0.33 0.32 -0.55 8.42 8.42 2oz3D1 LYS 40 HA -0.12 0.03 0.67 -0.75 4.32 4.15 2oz3D1 LYS 40 HB2 -0.27 -0.06 0.14 -0.04 1.87 1.63 2oz3D1 LYS 40 HB3 -0.18 0.00 0.13 -0.04 1.79 1.70 2oz3D1 LYS 40 HG2 -0.27 0.24 0.30 -0.04 1.46 1.70 2oz3D1 LYS 40 HG3 -0.99 -0.07 -0.11 -0.04 1.46 0.25 2oz3D1 LYS 40 HD2 -0.32 -0.08 0.02 -0.04 1.69 1.26 2oz3D1 LYS 40 HD3 -0.19 -0.01 0.06 -0.04 1.68 1.50 2oz3D1 LYS 40 HE2 -0.10 0.28 0.09 -0.04 2.99 3.22 2oz3D1 LYS 40 HE3 -0.16 -0.08 0.02 -0.04 2.99 2.72 2oz3D1 TYR 41 H 0.03 0.19 -0.13 -0.55 8.29 7.82 2oz3D1 TYR 41 HA 0.06 0.21 0.82 -0.75 4.56 4.89 2oz3D1 TYR 41 HB2 0.27 -0.01 0.06 -0.04 3.06 3.34 2oz3D1 TYR 41 HB3 0.18 -0.07 0.04 -0.04 2.98 3.10 2oz3D1 TYR 41 HD2 0.03 0.03 -0.01 -0.04 7.15 7.15 2oz3D1 TYR 41 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 2oz3D1 PRO 42 HA 0.08 0.16 0.47 -0.51 4.44 4.63 2oz3D1 PRO 42 HB2 0.05 -0.01 0.03 -0.04 2.28 2.30 2oz3D1 PRO 42 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 2oz3D1 PRO 42 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 2oz3D1 PRO 42 HG3 0.05 0.12 0.03 -0.04 2.03 2.18 2oz3D1 PRO 42 HD2 0.13 0.03 0.20 -0.04 3.68 4.00 2oz3D1 PRO 42 HD3 0.06 0.38 0.16 -0.04 3.65 4.21 2oz3D1 GLU 43 H 0.06 0.12 -0.18 -0.55 8.60 8.06 2oz3D1 GLU 43 HA -0.09 0.10 0.49 -0.75 4.29 4.03 2oz3D1 GLU 43 HB2 -0.52 0.05 -0.09 -0.04 2.09 1.49 2oz3D1 GLU 43 HB3 -0.25 0.02 0.09 -0.04 1.99 1.81 2oz3D1 GLU 43 HG2 -0.07 0.03 0.02 -0.04 2.34 2.28 2oz3D1 GLU 43 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.29 2oz3D1 TYR 44 H 0.18 0.30 -0.48 -0.55 8.29 7.74 2oz3D1 TYR 44 HA 0.10 0.14 0.84 -0.75 4.56 4.89 2oz3D1 TYR 44 HB2 0.16 0.04 -0.00 -0.04 3.06 3.21 2oz3D1 TYR 44 HB3 0.24 0.02 0.11 -0.04 2.98 3.32 2oz3D1 TYR 44 HD2 0.07 -0.08 -0.17 -0.04 7.15 6.93 2oz3D1 TYR 44 HE2 -0.06 0.14 -0.13 -0.04 6.85 6.75 2oz3D1 ARG 45 H 0.09 0.23 -0.25 -0.55 8.46 7.98 2oz3D1 ARG 45 HA 0.03 0.15 0.41 -0.75 4.34 4.18 2oz3D1 ARG 45 HB2 0.07 0.03 0.11 -0.04 1.90 2.07 2oz3D1 ARG 45 HB3 0.08 -0.02 0.11 -0.04 1.80 1.92 2oz3D1 ARG 45 HG2 -0.33 0.02 -0.08 -0.04 1.67 1.24 2oz3D1 ARG 45 HG3 -0.07 0.03 0.07 -0.04 1.67 1.66 2oz3D1 ARG 45 HD2 0.17 -0.06 0.00 -0.04 3.22 3.29 2oz3D1 ARG 45 HD3 0.23 -0.04 -0.01 -0.04 3.22 3.36 2oz3D1 GLN 46 H 0.06 0.06 -0.07 -0.55 8.47 7.97 2oz3D1 GLN 46 HA 0.14 0.11 0.39 -0.75 4.36 4.25 2oz3D1 GLN 46 HB2 0.16 0.01 0.08 -0.04 2.15 2.37 2oz3D1 GLN 46 HB3 0.07 -0.02 0.12 -0.04 2.02 2.15 2oz3D1 GLN 46 HG2 0.06 -0.02 0.01 -0.04 2.40 2.41 2oz3D1 GLN 46 HG3 0.06 0.01 -0.15 -0.04 2.39 2.26 2oz3D1 GLN 46 HE21 0.09 0.00 0.08 -0.04 6.97 7.11 2oz3D1 GLN 46 HE22 0.07 0.06 0.09 -0.04 7.69 7.87 2oz3D1 SER 47 H 0.04 0.11 -0.10 -0.55 8.46 7.97 2oz3D1 SER 47 HA -0.02 0.35 1.09 -0.75 4.49 5.16 2oz3D1 SER 47 HB2 -0.01 0.12 -0.00 -0.04 3.95 4.02 2oz3D1 SER 47 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.97 2oz3D1 ARG 48 H -0.15 0.24 0.21 -0.55 8.46 8.21 2oz3D1 ARG 48 HA -0.33 0.24 0.61 -0.75 4.34 4.11 2oz3D1 ARG 48 HB2 -0.36 0.00 0.17 -0.04 1.90 1.67 2oz3D1 ARG 48 HB3 -0.62 -0.07 0.06 -0.04 1.80 1.12 2oz3D1 ARG 48 HG2 -0.07 0.12 -0.03 -0.04 1.67 1.65 2oz3D1 ARG 48 HG3 -0.23 0.04 0.02 -0.04 1.67 1.46 2oz3D1 ARG 48 HD2 -0.91 -0.12 0.00 -0.04 3.22 2.15 2oz3D1 ARG 48 HD3 -0.79 0.11 -0.08 -0.04 3.22 2.41 2oz3D1 ARG 49 H -0.21 0.16 0.02 -0.55 8.46 7.87 2oz3D1 ARG 49 HA -0.25 -0.12 0.55 -0.75 4.34 3.77 2oz3D1 ARG 49 HB2 -0.09 0.04 0.05 -0.04 1.90 1.87 2oz3D1 ARG 49 HB3 -0.08 0.04 0.05 -0.04 1.80 1.77 2oz3D1 ARG 49 HG2 -0.12 0.02 0.10 -0.04 1.67 1.64 2oz3D1 ARG 49 HG3 -0.11 0.00 0.11 -0.04 1.67 1.63 2oz3D1 ARG 49 HD2 -0.05 0.02 0.03 -0.04 3.22 3.18 2oz3D1 ARG 49 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.14 2oz3D1 SER 50 H -0.10 0.21 -0.48 -0.55 8.46 7.55 2oz3D1 SER 50 HA 0.03 0.09 0.43 -0.75 4.49 4.28 2oz3D1 SER 50 HB2 0.09 0.02 0.06 -0.04 3.95 4.08 2oz3D1 SER 50 HB3 0.01 -0.06 0.08 -0.04 3.93 3.93 2oz3D1 PHE 51 H -0.18 0.24 -0.14 -0.55 8.34 7.71 2oz3D1 PHE 51 HA -0.08 0.19 0.90 -0.75 4.62 4.87 2oz3D1 PHE 51 HB2 -0.24 -0.02 0.12 -0.04 3.15 2.97 2oz3D1 PHE 51 HB3 -0.35 0.00 0.06 -0.04 3.06 2.73 2oz3D1 PHE 51 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 2oz3D1 PHE 51 HE2 0.05 0.03 -0.02 -0.04 7.38 7.40 2oz3D1 PHE 51 HZ -0.19 0.01 0.02 -0.04 7.32 7.12 2oz3D1 GLY 52 H -0.34 0.10 -0.28 -0.55 8.43 7.36 2oz3D1 GLY 52 HA2 -0.08 0.06 0.24 -0.51 4.01 3.72 2oz3D1 GLY 52 HA3 -0.01 0.17 0.48 -0.51 4.01 4.14 2oz3D1 ILE 53 H -0.45 0.28 0.13 -0.55 8.25 7.65 2oz3D1 ILE 53 HA -0.02 0.15 0.58 -0.75 4.18 4.14 2oz3D1 ILE 53 HB -0.60 0.13 0.03 -0.04 1.89 1.42 2oz3D1 ILE 53 HG12 -0.02 -0.10 0.06 -0.04 1.49 1.38 2oz3D1 ILE 53 HG13 0.07 0.04 0.06 -0.04 1.21 1.34 2oz3D1 ILE 53 HG23 -0.29 -0.01 -0.25 -0.04 0.93 0.35 2oz3D1 ILE 53 HD13 -0.88 0.02 -0.00 -0.04 0.88 -0.02 2oz3D1 ASN 54 H -0.09 0.11 -0.22 -0.55 8.53 7.79 2oz3D1 ASN 54 HA 0.03 0.07 0.36 -0.75 4.76 4.47 2oz3D1 ASN 54 HB2 -0.02 -0.07 0.14 -0.04 2.88 2.90 2oz3D1 ASN 54 HB3 -0.04 0.26 0.12 -0.04 2.79 3.09 2oz3D1 ASN 54 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 2oz3D1 ASN 54 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 2oz3D1 VAL 55 H -0.00 0.31 -0.54 -0.55 8.24 7.46 2oz3D1 VAL 55 HA 0.00 0.06 -0.03 -0.75 4.13 3.41 2oz3D1 VAL 55 HB -0.00 0.03 0.06 -0.04 2.12 2.17 2oz3D1 VAL 55 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 2oz3D1 VAL 55 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 2oz3D1 LEU 56 H 0.03 0.04 -0.29 -0.55 8.37 7.60 2oz3D1 LEU 56 HA 0.03 0.10 0.28 -0.75 4.35 4.01 2oz3D1 LEU 56 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 2oz3D1 LEU 56 HB3 0.04 -0.04 -0.25 -0.04 1.64 1.35 2oz3D1 LEU 56 HG 0.02 -0.00 -0.03 -0.04 1.64 1.58 2oz3D1 LEU 56 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2oz3D1 LEU 56 HD23 0.02 0.03 -0.03 -0.04 0.89 0.86 2oz3D1 GLY 57 H 0.03 0.00 -0.03 -0.55 8.43 7.89 2oz3D1 GLY 57 HA2 0.02 0.00 0.42 -0.51 4.01 3.94 2oz3D1 GLY 57 HA3 0.03 0.25 0.80 -0.51 4.01 4.58 2oz3D1 THR 58 H 0.01 0.59 0.37 -0.55 8.28 8.70 2oz3D1 THR 58 HA 0.00 0.08 0.74 -0.75 4.39 4.46 2oz3D1 THR 58 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2oz3D1 THR 58 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 2oz3D1 LEU 59 H 0.05 0.44 0.31 -0.55 8.37 8.62 2oz3D1 LEU 59 HA 0.09 0.31 0.89 -0.75 4.35 4.88 2oz3D1 LEU 59 HB2 0.08 0.01 -0.05 -0.04 1.64 1.64 2oz3D1 LEU 59 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.58 2oz3D1 LEU 59 HG 0.08 -0.02 -0.49 -0.04 1.64 1.17 2oz3D1 LEU 59 HD13 0.07 0.01 -0.24 -0.04 0.93 0.73 2oz3D1 LEU 59 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.71 2oz3D1 VAL 60 H 0.14 1.05 0.29 -0.55 8.24 9.18 2oz3D1 VAL 60 HA 0.18 0.29 1.01 -0.75 4.13 4.85 2oz3D1 VAL 60 HB 0.33 -0.11 0.07 -0.04 2.12 2.37 2oz3D1 VAL 60 HG13 0.28 0.01 -0.17 -0.04 0.97 1.05 2oz3D1 VAL 60 HG23 0.13 0.00 -0.23 -0.04 0.95 0.81 2oz3D1 VAL 61 H 0.16 0.50 0.20 -0.55 8.24 8.54 2oz3D1 VAL 61 HA 0.08 0.30 1.08 -0.75 4.13 4.83 2oz3D1 VAL 61 HB 0.09 -0.03 -0.02 -0.04 2.12 2.12 2oz3D1 VAL 61 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 2oz3D1 VAL 61 HG23 0.06 -0.02 -0.23 -0.04 0.95 0.72 2oz3D1 GLU 62 H 0.10 0.85 0.36 -0.55 8.60 9.36 2oz3D1 GLU 62 HA 0.26 0.24 1.06 -0.75 4.29 5.10 2oz3D1 GLU 62 HB2 0.38 -0.02 -0.09 -0.04 2.09 2.33 2oz3D1 GLU 62 HB3 0.23 -0.08 0.03 -0.04 1.99 2.13 2oz3D1 GLU 62 HG2 0.20 0.04 -0.08 -0.04 2.34 2.46 2oz3D1 GLU 62 HG3 0.23 -0.01 -0.06 -0.04 2.34 2.46 2oz3D1 ILE 63 H 0.17 1.06 0.38 -0.55 8.25 9.31 2oz3D1 ILE 63 HA 0.08 0.22 1.16 -0.75 4.18 4.89 2oz3D1 ILE 63 HB 0.09 -0.04 0.02 -0.04 1.89 1.92 2oz3D1 ILE 63 HG12 0.07 0.06 -0.20 -0.04 1.49 1.37 2oz3D1 ILE 63 HG13 0.10 -0.04 -0.40 -0.04 1.21 0.83 2oz3D1 ILE 63 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 2oz3D1 ILE 63 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 2oz3D1 GLU 64 H 0.07 0.77 0.36 -0.55 8.60 9.25 2oz3D1 GLU 64 HA 0.07 0.28 0.98 -0.75 4.29 4.86 2oz3D1 GLU 64 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 2oz3D1 GLU 64 HB3 0.05 -0.10 0.21 -0.04 1.99 2.11 2oz3D1 GLU 64 HG2 0.04 0.13 -0.10 -0.04 2.34 2.37 2oz3D1 GLU 64 HG3 0.05 0.06 -0.07 -0.04 2.34 2.34 2oz3D1 ALA 65 H 0.04 0.82 0.32 -0.55 8.40 9.03 2oz3D1 ALA 65 HA 0.03 0.04 1.03 -0.75 4.34 4.68 2oz3D1 ALA 65 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2oz3D1 SER 66 H 0.02 0.52 0.32 -0.55 8.46 8.77 2oz3D1 SER 66 HA 0.02 0.12 0.36 -0.75 4.49 4.24 2oz3D1 SER 66 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 2oz3D1 SER 66 HB3 0.01 0.03 0.08 -0.04 3.93 4.02 2oz3D1 ASP 67 H 0.02 0.02 -0.18 -0.55 8.40 7.71 2oz3D1 ASP 67 HA 0.01 0.21 0.76 -0.75 4.63 4.86 2oz3D1 ASP 67 HB2 0.01 0.09 0.18 -0.04 2.71 2.95 2oz3D1 ASP 67 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 2oz3D1 GLY 68 H 0.02 0.35 -0.41 -0.55 8.43 7.84 2oz3D1 GLY 68 HA2 0.03 0.05 0.26 -0.51 4.01 3.85 2oz3D1 GLY 68 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 2oz3D1 ASN 69 H 0.03 -0.10 -0.48 -0.55 8.53 7.44 2oz3D1 ASN 69 HA 0.05 0.17 0.60 -0.75 4.76 4.82 2oz3D1 ASN 69 HB2 0.03 -0.11 0.02 -0.04 2.88 2.77 2oz3D1 ASN 69 HB3 0.04 -0.00 -0.10 -0.04 2.79 2.69 2oz3D1 ASN 69 HD21 0.02 0.15 -0.06 -0.04 7.03 7.10 2oz3D1 ASN 69 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.59 2oz3D1 VAL 70 H 0.08 0.25 0.15 -0.55 8.24 8.16 2oz3D1 VAL 70 HA 0.09 0.25 1.06 -0.75 4.13 4.78 2oz3D1 VAL 70 HB 0.09 0.00 0.10 -0.04 2.12 2.27 2oz3D1 VAL 70 HG13 0.13 -0.02 -0.21 -0.04 0.97 0.83 2oz3D1 VAL 70 HG23 0.07 0.02 -0.21 -0.04 0.95 0.79 2oz3D1 GLY 71 H 0.12 0.80 0.38 -0.55 8.43 9.18 2oz3D1 GLY 71 HA2 0.20 0.15 0.87 -0.51 4.01 4.73 2oz3D1 GLY 71 HA3 0.14 0.00 0.39 -0.51 4.01 4.03 2oz3D1 PHE 72 H 0.21 0.24 0.26 -0.55 8.34 8.50 2oz3D1 PHE 72 HA 0.13 0.24 0.92 -0.75 4.62 5.15 2oz3D1 PHE 72 HB2 0.14 0.14 0.14 -0.04 3.15 3.53 2oz3D1 PHE 72 HB3 0.13 -0.05 -0.20 -0.04 3.06 2.90 2oz3D1 PHE 72 HD2 0.14 0.05 -0.13 -0.04 7.28 7.30 2oz3D1 PHE 72 HE2 0.14 0.20 -0.14 -0.04 7.38 7.54 2oz3D1 PHE 72 HZ 0.13 0.02 -0.52 -0.04 7.32 6.91 2oz3D1 ALA 73 H 0.17 0.57 0.35 -0.55 8.40 8.93 2oz3D1 ALA 73 HA -0.23 0.11 0.53 -0.75 4.34 4.00 2oz3D1 ALA 73 HB3 -0.26 0.05 -0.07 -0.04 1.41 1.09 2oz3D1 VAL 74 H 0.06 0.17 0.16 -0.55 8.24 8.08 2oz3D1 VAL 74 HA 0.09 0.37 1.02 -0.75 4.13 4.86 2oz3D1 VAL 74 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 2oz3D1 VAL 74 HG13 0.25 0.01 -0.10 -0.04 0.97 1.09 2oz3D1 VAL 74 HG23 0.29 -0.01 0.01 -0.04 0.95 1.20 2oz3D1 THR 75 H 0.03 0.59 0.28 -0.55 8.28 8.63 2oz3D1 THR 75 HA 0.01 0.12 0.48 -0.75 4.39 4.24 2oz3D1 THR 75 HB 0.01 -0.02 -0.06 -0.04 4.32 4.21 2oz3D1 THR 75 HG23 0.10 0.08 -0.14 -0.04 1.22 1.21 2oz3D1 THR 76 H 0.38 0.19 0.09 -0.55 8.28 8.40 2oz3D1 THR 76 HA 0.10 0.04 0.67 -0.75 4.39 4.45 2oz3D1 THR 76 HB 0.32 0.02 0.10 -0.04 4.32 4.72 2oz3D1 THR 76 HG23 0.10 -0.01 -0.00 -0.04 1.22 1.27 2oz3D1 GLY 77 H 0.07 0.48 0.27 -0.55 8.43 8.71 2oz3D1 GLY 77 HA2 0.04 -0.00 0.10 -0.51 4.01 3.64 2oz3D1 GLY 77 HA3 0.06 0.13 0.60 -0.51 4.01 4.29 2oz3D1 GLY 78 H 0.06 -0.02 -0.25 -0.55 8.43 7.68 2oz3D1 GLY 78 HA2 0.07 0.27 -0.23 -0.51 4.01 3.61 2oz3D1 GLY 78 HA3 0.07 0.40 0.12 -0.51 4.01 4.08 2oz3D1 GLU 79 H 0.09 0.30 0.29 -0.55 8.60 8.73 2oz3D1 GLU 79 HA 0.16 0.08 0.50 -0.75 4.29 4.27 2oz3D1 GLU 79 HB2 0.14 0.02 0.06 -0.04 2.09 2.26 2oz3D1 GLU 79 HB3 0.11 0.10 0.18 -0.04 1.99 2.35 2oz3D1 GLU 79 HG2 0.16 0.04 -0.10 -0.04 2.34 2.39 2oz3D1 GLU 79 HG3 0.31 -0.08 -0.07 -0.04 2.34 2.46 2oz3D1 PRO 80 HA 0.06 0.12 0.80 -0.51 4.44 4.90 2oz3D1 PRO 80 HB2 0.01 0.02 -0.01 -0.04 2.28 2.27 2oz3D1 PRO 80 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 2oz3D1 PRO 80 HG2 0.04 0.11 0.10 -0.04 2.03 2.23 2oz3D1 PRO 80 HG3 0.02 0.05 0.09 -0.04 2.03 2.16 2oz3D1 PRO 80 HD2 0.07 0.12 0.31 -0.04 3.68 4.14 2oz3D1 PRO 80 HD3 0.07 0.14 0.18 -0.04 3.65 3.99 2oz3D1 ALA 81 H 0.07 0.40 -0.37 -0.55 8.40 7.96 2oz3D1 ALA 81 HA 0.07 0.06 0.51 -0.75 4.34 4.23 2oz3D1 ALA 81 HB3 0.06 0.05 -0.18 -0.04 1.41 1.30 2oz3D1 ALA 82 H 0.12 0.29 -0.24 -0.55 8.40 8.03 2oz3D1 ALA 82 HA 0.07 0.00 0.39 -0.75 4.34 4.05 2oz3D1 ALA 82 HB3 0.16 0.09 0.04 -0.04 1.41 1.66 2oz3D1 TYR 83 H 0.15 0.43 -0.25 -0.55 8.29 8.07 2oz3D1 TYR 83 HA -0.59 0.02 0.46 -0.75 4.56 3.70 2oz3D1 TYR 83 HB2 -0.58 0.05 0.13 -0.04 3.06 2.61 2oz3D1 TYR 83 HB3 -0.18 0.21 0.10 -0.04 2.98 3.06 2oz3D1 TYR 83 HD2 -0.63 0.02 -0.17 -0.04 7.15 6.33 2oz3D1 TYR 83 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.65 2oz3D1 ILE 84 H 0.12 0.29 -0.47 -0.55 8.25 7.64 2oz3D1 ILE 84 HA 0.17 0.02 0.37 -0.75 4.18 3.99 2oz3D1 ILE 84 HB 0.08 0.12 0.15 -0.04 1.89 2.20 2oz3D1 ILE 84 HG12 0.32 -0.03 -0.01 -0.04 1.49 1.73 2oz3D1 ILE 84 HG13 0.21 0.09 0.02 -0.04 1.21 1.48 2oz3D1 ILE 84 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 2oz3D1 ILE 84 HD13 0.11 -0.03 -0.08 -0.04 0.88 0.84 2oz3D1 VAL 85 H 0.03 0.58 -0.05 -0.55 8.24 8.25 2oz3D1 VAL 85 HA -0.01 -0.02 0.37 -0.75 4.13 3.73 2oz3D1 VAL 85 HB -0.00 0.09 0.08 -0.04 2.12 2.25 2oz3D1 VAL 85 HG13 -0.02 0.00 -0.25 -0.04 0.97 0.66 2oz3D1 VAL 85 HG23 0.03 0.04 -0.05 -0.04 0.95 0.92 2oz3D1 GLU 86 H -0.07 0.45 -0.30 -0.55 8.60 8.13 2oz3D1 GLU 86 HA -0.18 0.04 0.10 -0.75 4.29 3.50 2oz3D1 GLU 86 HB2 -0.08 0.04 0.02 -0.04 2.09 2.03 2oz3D1 GLU 86 HB3 0.11 -0.04 -0.28 -0.04 1.99 1.74 2oz3D1 GLU 86 HG2 -0.01 -0.13 0.01 -0.04 2.34 2.17 2oz3D1 GLU 86 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 2oz3D1 LYS 87 H -0.28 0.55 0.00 -0.55 8.42 8.14 2oz3D1 LYS 87 HA -0.20 0.08 0.48 -0.75 4.32 3.92 2oz3D1 LYS 87 HB2 -0.66 0.08 0.08 -0.04 1.87 1.33 2oz3D1 LYS 87 HB3 -0.40 -0.05 0.06 -0.04 1.79 1.36 2oz3D1 LYS 87 HG2 -0.50 -0.07 0.00 -0.04 1.46 0.85 2oz3D1 LYS 87 HG3 -1.66 -0.04 0.07 -0.04 1.46 -0.21 2oz3D1 LYS 87 HD2 -0.40 -0.04 0.03 -0.04 1.69 1.24 2oz3D1 LYS 87 HD3 -0.23 0.00 0.05 -0.04 1.68 1.46 2oz3D1 LYS 87 HE2 -0.07 0.18 0.06 -0.04 2.99 3.12 2oz3D1 LYS 87 HE3 -0.13 -0.05 0.05 -0.04 2.99 2.82 2oz3D1 HIS 88 H -0.02 0.27 -0.11 -0.55 8.41 8.01 2oz3D1 HIS 88 HA -0.06 0.18 0.92 -0.75 4.63 4.93 2oz3D1 HIS 88 HB2 0.08 -0.06 0.04 -0.04 3.26 3.28 2oz3D1 HIS 88 HB3 0.09 0.08 0.13 -0.04 3.20 3.46 2oz3D1 HIS 88 HD2 0.22 -0.02 -0.21 -0.04 6.97 6.92 2oz3D1 HIS 88 HE1 0.54 0.09 -0.07 -0.04 7.75 8.26 2oz3D1 LEU 89 H 0.04 0.56 0.14 -0.55 8.37 8.57 2oz3D1 LEU 89 HA 0.26 0.04 -0.04 -0.75 4.35 3.86 2oz3D1 LEU 89 HB2 0.01 0.06 0.10 -0.04 1.64 1.78 2oz3D1 LEU 89 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.60 2oz3D1 LEU 89 HG -0.01 0.07 -0.15 -0.04 1.64 1.51 2oz3D1 LEU 89 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.63 2oz3D1 LEU 89 HD23 -0.10 0.00 -0.16 -0.04 0.89 0.59 2oz3D1 ALA 90 H -0.18 0.32 -0.28 -0.55 8.40 7.72 2oz3D1 ALA 90 HA -0.11 -0.05 0.20 -0.75 4.34 3.63 2oz3D1 ALA 90 HB3 -0.48 0.04 0.06 -0.04 1.41 0.99 2oz3D1 ARG 91 H -0.34 0.29 -0.19 -0.55 8.46 7.67 2oz3D1 ARG 91 HA -0.18 0.05 0.43 -0.75 4.34 3.88 2oz3D1 ARG 91 HB2 -0.28 -0.02 0.09 -0.04 1.90 1.65 2oz3D1 ARG 91 HB3 -0.29 0.02 0.09 -0.04 1.80 1.58 2oz3D1 ARG 91 HG2 -0.97 0.19 -0.01 -0.04 1.67 0.84 2oz3D1 ARG 91 HG3 -1.41 -0.03 -0.23 -0.04 1.67 -0.04 2oz3D1 ARG 91 HD2 -0.41 -0.05 -0.01 -0.04 3.22 2.70 2oz3D1 ARG 91 HD3 -0.27 -0.07 0.01 -0.04 3.22 2.84 2oz3D1 PHE 92 H -0.30 0.41 -0.33 -0.55 8.34 7.57 2oz3D1 PHE 92 HA 0.01 0.11 0.58 -0.75 4.62 4.56 2oz3D1 PHE 92 HB2 -0.01 0.08 0.02 -0.04 3.15 3.20 2oz3D1 PHE 92 HB3 0.01 -0.05 0.08 -0.04 3.06 3.06 2oz3D1 PHE 92 HD2 -0.00 0.06 -0.01 -0.04 7.28 7.29 2oz3D1 PHE 92 HE2 0.05 -0.05 -0.11 -0.04 7.38 7.23 2oz3D1 PHE 92 HZ 0.18 -0.03 -0.04 -0.04 7.32 7.39 2oz3D1 LEU 93 H 0.02 0.32 -0.14 -0.55 8.37 8.02 2oz3D1 LEU 93 HA 0.06 0.08 0.56 -0.75 4.35 4.30 2oz3D1 LEU 93 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 2oz3D1 LEU 93 HB3 0.03 -0.10 -0.10 -0.04 1.64 1.43 2oz3D1 LEU 93 HG 0.09 0.00 -0.19 -0.04 1.64 1.50 2oz3D1 LEU 93 HD13 0.06 0.06 -0.13 -0.04 0.93 0.88 2oz3D1 LEU 93 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 2oz3D1 GLU 94 H -0.01 0.41 0.04 -0.55 8.60 8.49 2oz3D1 GLU 94 HA 0.02 0.02 0.24 -0.75 4.29 3.82 2oz3D1 GLU 94 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2oz3D1 GLU 94 HB3 0.02 0.04 -0.02 -0.04 1.99 2.00 2oz3D1 GLU 94 HG2 0.05 0.19 -0.29 -0.04 2.34 2.25 2oz3D1 GLU 94 HG3 0.03 -0.11 -0.13 -0.04 2.34 2.09 2oz3D1 GLY 95 H 0.02 0.41 0.28 -0.55 8.43 8.59 2oz3D1 GLY 95 HA2 0.01 -0.04 0.39 -0.51 4.01 3.87 2oz3D1 GLY 95 HA3 0.01 0.18 0.80 -0.51 4.01 4.50 2oz3D1 ALA 96 H 0.02 0.46 -0.04 -0.55 8.40 8.29 2oz3D1 ALA 96 HA 0.02 0.05 0.54 -0.75 4.34 4.19 2oz3D1 ALA 96 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 2oz3D1 ARG 97 H 0.01 0.11 0.20 -0.55 8.46 8.22 2oz3D1 ARG 97 HA -0.00 0.23 0.81 -0.75 4.34 4.63 2oz3D1 ARG 97 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.95 2oz3D1 ARG 97 HB3 -0.02 -0.10 0.07 -0.04 1.80 1.71 2oz3D1 ARG 97 HG2 -0.00 0.15 -0.02 -0.04 1.67 1.76 2oz3D1 ARG 97 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2oz3D1 ARG 97 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2oz3D1 ARG 97 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.16 2oz3D1 VAL 98 H -0.02 0.56 0.18 -0.55 8.24 8.41 2oz3D1 VAL 98 HA -0.04 0.11 0.26 -0.75 4.13 3.71 2oz3D1 VAL 98 HB -0.05 -0.00 -0.01 -0.04 2.12 2.01 2oz3D1 VAL 98 HG13 -0.01 0.03 -0.22 -0.04 0.97 0.74 2oz3D1 VAL 98 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.87 2oz3D1 THR 99 H -0.05 0.07 -0.27 -0.55 8.28 7.48 2oz3D1 THR 99 HA -0.15 0.18 0.60 -0.75 4.39 4.27 2oz3D1 THR 99 HB -0.06 0.01 0.09 -0.04 4.32 4.32 2oz3D1 THR 99 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 2oz3D1 ASP 100 H -0.05 0.38 -0.50 -0.55 8.40 7.68 2oz3D1 ASP 100 HA -0.03 0.09 0.36 -0.75 4.63 4.30 2oz3D1 ASP 100 HB2 -0.01 0.28 0.13 -0.04 2.71 3.07 2oz3D1 ASP 100 HB3 0.01 -0.08 0.21 -0.04 2.70 2.80 2oz3D1 ILE 101 H -0.13 0.57 -0.28 -0.55 8.25 7.86 2oz3D1 ILE 101 HA -0.08 0.07 0.11 -0.75 4.18 3.53 2oz3D1 ILE 101 HB -0.18 0.01 0.06 -0.04 1.89 1.74 2oz3D1 ILE 101 HG12 -0.32 -0.05 -0.18 -0.04 1.49 0.90 2oz3D1 ILE 101 HG13 -0.61 0.07 0.01 -0.04 1.21 0.64 2oz3D1 ILE 101 HG23 -0.27 -0.01 -0.06 -0.04 0.93 0.55 2oz3D1 ILE 101 HD13 -1.07 0.00 -0.09 -0.04 0.88 -0.32 2oz3D1 GLU 102 H 0.00 0.17 -0.02 -0.55 8.60 8.20 2oz3D1 GLU 102 HA 0.10 0.08 0.47 -0.75 4.29 4.19 2oz3D1 GLU 102 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 2oz3D1 GLU 102 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 2oz3D1 GLU 102 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 2oz3D1 GLU 102 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 2oz3D1 ARG 103 H 0.05 0.10 -0.26 -0.55 8.46 7.79 2oz3D1 ARG 103 HA 0.08 0.08 0.47 -0.75 4.34 4.21 2oz3D1 ARG 103 HB2 0.04 -0.04 0.06 -0.04 1.90 1.92 2oz3D1 ARG 103 HB3 0.04 0.09 0.08 -0.04 1.80 1.97 2oz3D1 ARG 103 HG2 0.05 0.04 -0.16 -0.04 1.67 1.56 2oz3D1 ARG 103 HG3 0.05 -0.02 0.03 -0.04 1.67 1.68 2oz3D1 ARG 103 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2oz3D1 ARG 103 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2oz3D1 ILE 104 H 0.07 0.42 -0.13 -0.55 8.25 8.06 2oz3D1 ILE 104 HA 0.06 0.08 0.33 -0.75 4.18 3.89 2oz3D1 ILE 104 HB 0.07 0.02 0.07 -0.04 1.89 2.01 2oz3D1 ILE 104 HG12 0.08 0.15 -0.08 -0.04 1.49 1.59 2oz3D1 ILE 104 HG13 0.05 -0.06 0.03 -0.04 1.21 1.19 2oz3D1 ILE 104 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.72 2oz3D1 ILE 104 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 2oz3D1 TRP 105 H 0.27 0.46 -0.05 -0.55 7.97 8.10 2oz3D1 TRP 105 HA 0.04 0.01 0.36 -0.75 4.62 4.27 2oz3D1 TRP 105 HB2 0.06 0.04 0.14 -0.04 3.23 3.42 2oz3D1 TRP 105 HB3 0.04 0.04 0.06 -0.04 3.23 3.33 2oz3D1 TRP 105 HD1 0.09 -0.06 0.05 -0.04 7.22 7.26 2oz3D1 TRP 105 HE1 0.04 0.52 0.14 -0.04 10.20 10.86 2oz3D1 TRP 105 HE3 0.03 0.08 -0.37 -0.04 7.59 7.28 2oz3D1 TRP 105 HZ2 -0.09 -0.04 0.08 -0.04 7.44 7.35 2oz3D1 TRP 105 HZ3 -0.14 0.00 -0.04 -0.04 7.13 6.91 2oz3D1 TRP 105 HH2 -0.60 -0.05 0.03 -0.04 7.19 6.52 2oz3D1 ASP 106 H 0.30 0.32 -0.36 -0.55 8.40 8.11 2oz3D1 ASP 106 HA 0.37 -0.04 0.36 -0.75 4.63 4.57 2oz3D1 ASP 106 HB2 0.26 -0.03 0.10 -0.04 2.71 3.00 2oz3D1 ASP 106 HB3 0.14 0.15 0.15 -0.04 2.70 3.11 2oz3D1 GLN 107 H -0.04 0.49 -0.12 -0.55 8.47 8.25 2oz3D1 GLN 107 HA -0.25 -0.03 0.41 -0.75 4.36 3.74 2oz3D1 GLN 107 HB2 -0.32 0.13 0.16 -0.04 2.15 2.07 2oz3D1 GLN 107 HB3 -0.76 -0.08 0.11 -0.04 2.02 1.25 2oz3D1 GLN 107 HG2 -0.07 -0.09 0.01 -0.04 2.40 2.21 2oz3D1 GLN 107 HG3 -0.03 0.34 0.10 -0.04 2.39 2.76 2oz3D1 GLN 107 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.01 2oz3D1 GLN 107 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 2oz3D1 TYR 109 HA -0.43 -0.15 0.31 -0.75 4.56 3.54 2oz3D1 TYR 109 HB2 -1.47 0.01 0.11 -0.04 3.06 1.67 2oz3D1 TYR 109 HB3 -0.39 0.07 0.09 -0.04 2.98 2.70 2oz3D1 TYR 109 HD2 -0.07 0.02 -0.07 -0.04 7.15 6.99 2oz3D1 TYR 109 HE2 0.08 0.04 -0.01 -0.04 6.85 6.92 2oz3D1 ASN 110 H -0.09 0.82 -0.36 -0.55 8.53 8.36 2oz3D1 ASN 110 HA -0.16 -0.02 0.51 -0.75 4.76 4.35 2oz3D1 ASN 110 HB2 -0.04 0.18 0.12 -0.04 2.88 3.10 2oz3D1 ASN 110 HB3 -0.02 -0.08 0.04 -0.04 2.79 2.69 2oz3D1 ASN 110 HD21 0.17 -0.08 -0.00 -0.04 7.03 7.07 2oz3D1 ASN 110 HD22 0.08 0.03 -0.06 -0.04 7.74 7.75 2oz3D1 SER 111 H -0.23 0.51 0.14 -0.55 8.46 8.33 2oz3D1 SER 111 HA 0.09 0.10 0.64 -0.75 4.49 4.56 2oz3D1 SER 111 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 2oz3D1 SER 111 HB3 0.45 -0.06 0.07 -0.04 3.93 4.35 2oz3D1 THR 112 H -0.26 0.24 -0.18 -0.55 8.28 7.52 2oz3D1 THR 112 HA -0.07 0.20 0.79 -0.75 4.39 4.56 2oz3D1 THR 112 HB -0.88 -0.07 0.05 -0.04 4.32 3.38 2oz3D1 THR 112 HG23 -0.55 0.02 -0.13 -0.04 1.22 0.52 2oz3D1 LEU 113 H -0.17 0.30 -0.44 -0.55 8.37 7.51 2oz3D1 LEU 113 HA -0.39 -0.07 0.31 -0.75 4.35 3.44 2oz3D1 LEU 113 HB2 -0.24 0.19 0.14 -0.04 1.64 1.68 2oz3D1 LEU 113 HB3 -0.07 0.02 -0.00 -0.04 1.64 1.54 2oz3D1 LEU 113 HG -0.16 -0.03 -0.02 -0.04 1.64 1.39 2oz3D1 LEU 113 HD13 -0.59 -0.01 0.04 -0.04 0.93 0.33 2oz3D1 LEU 113 HD23 -0.13 0.00 0.02 -0.04 0.89 0.74 2oz3D1 TYR 114 H 0.24 0.18 -0.36 -0.55 8.29 7.81 2oz3D1 TYR 114 HA -0.00 0.09 0.36 -0.75 4.56 4.25 2oz3D1 TYR 114 HB2 0.04 -0.00 0.09 -0.04 3.06 3.15 2oz3D1 TYR 114 HB3 0.03 0.00 0.05 -0.04 2.98 3.02 2oz3D1 TYR 114 HD2 0.10 -0.00 -0.09 -0.04 7.15 7.11 2oz3D1 TYR 114 HE2 0.14 0.09 0.02 -0.04 6.85 7.06 2oz3D1 TYR 115 H -0.40 0.38 -0.38 -0.55 8.29 7.34 2oz3D1 TYR 115 HA -0.15 0.15 0.62 -0.75 4.56 4.43 2oz3D1 TYR 115 HB2 -0.18 -0.03 0.18 -0.04 3.06 2.98 2oz3D1 TYR 115 HB3 -0.40 0.01 -0.16 -0.04 2.98 2.40 2oz3D1 TYR 115 HD2 -0.99 -0.06 -0.03 -0.04 7.15 6.03 2oz3D1 TYR 115 HE2 0.00 0.00 -0.02 -0.04 6.85 6.80 2oz3D1 GLY 116 H -0.28 0.23 -0.17 -0.55 8.43 7.66 2oz3D1 GLY 116 HA2 -0.31 0.09 0.80 -0.51 4.01 4.08 2oz3D1 GLY 116 HA3 -0.40 -0.02 0.26 -0.51 4.01 3.34 2oz3D1 ARG 117 H -0.23 0.14 0.04 -0.55 8.46 7.86 2oz3D1 ARG 117 HA 0.10 0.00 0.39 -0.75 4.34 4.08 2oz3D1 ARG 117 HB2 -0.01 0.13 0.25 -0.04 1.90 2.23 2oz3D1 ARG 117 HB3 0.05 -0.03 0.03 -0.04 1.80 1.82 2oz3D1 ARG 117 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.54 2oz3D1 ARG 117 HG3 -0.10 0.06 -0.24 -0.04 1.67 1.35 2oz3D1 ARG 117 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 2oz3D1 ARG 117 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.13 2oz3D1 LYS 118 H -0.00 0.60 0.00 -0.55 8.42 8.46 2oz3D1 LYS 118 HA 0.09 0.16 0.65 -0.75 4.32 4.46 2oz3D1 LYS 118 HB2 0.02 0.02 0.00 -0.04 1.87 1.87 2oz3D1 LYS 118 HB3 0.04 -0.04 0.15 -0.04 1.79 1.90 2oz3D1 LYS 118 HG2 0.09 0.04 -0.62 -0.04 1.46 0.93 2oz3D1 LYS 118 HG3 0.05 0.02 -0.08 -0.04 1.46 1.40 2oz3D1 LYS 118 HD2 0.04 0.03 0.04 -0.04 1.69 1.75 2oz3D1 LYS 118 HD3 0.07 -0.07 0.10 -0.04 1.68 1.74 2oz3D1 LYS 118 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 2oz3D1 LYS 118 HE3 0.09 0.03 0.02 -0.04 2.99 3.10 2oz3D1 GLY 119 H 0.03 0.19 0.09 -0.55 8.43 8.20 2oz3D1 GLY 119 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 2oz3D1 GLY 119 HA3 -0.03 0.07 0.33 -0.51 4.01 3.86 2oz3D1 LEU 120 H -0.04 0.23 0.23 -0.55 8.37 8.25 2oz3D1 LEU 120 HA -0.03 0.06 0.12 -0.75 4.35 3.74 2oz3D1 LEU 120 HB2 -0.02 0.03 0.14 -0.04 1.64 1.75 2oz3D1 LEU 120 HB3 -0.01 0.06 0.15 -0.04 1.64 1.80 2oz3D1 LEU 120 HG 0.02 -0.01 -0.21 -0.04 1.64 1.40 2oz3D1 LEU 120 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 2oz3D1 LEU 120 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 2oz3D1 VAL 121 H -0.07 0.25 -0.07 -0.55 8.24 7.80 2oz3D1 VAL 121 HA -0.07 0.05 0.39 -0.75 4.13 3.74 2oz3D1 VAL 121 HB -0.22 0.03 0.01 -0.04 2.12 1.90 2oz3D1 VAL 121 HG13 -0.38 0.01 -0.14 -0.04 0.97 0.41 2oz3D1 VAL 121 HG23 -0.37 0.03 -0.00 -0.04 0.95 0.57 2oz3D1 ILE 122 H -0.01 0.27 -0.45 -0.55 8.25 7.52 2oz3D1 ILE 122 HA 0.04 0.03 0.35 -0.75 4.18 3.85 2oz3D1 ILE 122 HB 0.11 0.13 -0.12 -0.04 1.89 1.97 2oz3D1 ILE 122 HG12 0.03 -0.08 -0.46 -0.04 1.49 0.94 2oz3D1 ILE 122 HG13 0.15 0.18 -0.41 -0.04 1.21 1.08 2oz3D1 ILE 122 HG23 0.21 -0.02 -0.30 -0.04 0.93 0.79 2oz3D1 ILE 122 HD13 0.22 -0.03 -0.17 -0.04 0.88 0.86 2oz3D1 ASN 123 H 0.07 0.48 -0.11 -0.55 8.53 8.42 2oz3D1 ASN 123 HA 0.26 0.20 0.68 -0.75 4.76 5.14 2oz3D1 ASN 123 HB2 0.04 0.17 0.15 -0.04 2.88 3.20 2oz3D1 ASN 123 HB3 0.13 0.16 0.08 -0.04 2.79 3.12 2oz3D1 ASN 123 HD21 -0.75 -0.07 -0.02 -0.04 7.03 6.15 2oz3D1 ASN 123 HD22 -0.07 0.15 -0.04 -0.04 7.74 7.74 2oz3D1 THR 124 H 0.04 0.33 -0.41 -0.55 8.28 7.69 2oz3D1 THR 124 HA 0.06 0.01 0.29 -0.75 4.39 3.99 2oz3D1 THR 124 HB -0.01 0.13 0.13 -0.04 4.32 4.53 2oz3D1 THR 124 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 2oz3D1 ILE 125 H -0.02 0.69 0.06 -0.55 8.25 8.43 2oz3D1 ILE 125 HA -0.04 0.01 0.49 -0.75 4.18 3.89 2oz3D1 ILE 125 HB -0.05 0.02 0.11 -0.04 1.89 1.93 2oz3D1 ILE 125 HG12 -0.23 0.03 -0.01 -0.04 1.49 1.23 2oz3D1 ILE 125 HG13 -0.15 0.02 0.03 -0.04 1.21 1.07 2oz3D1 ILE 125 HG23 -0.39 0.02 -0.06 -0.04 0.93 0.46 2oz3D1 ILE 125 HD13 -0.27 -0.01 -0.07 -0.04 0.88 0.49 2oz3D1 SER 126 H 0.11 0.61 -0.41 -0.55 8.46 8.23 2oz3D1 SER 126 HA 0.20 0.04 0.05 -0.75 4.49 4.02 2oz3D1 SER 126 HB2 0.14 0.32 -0.06 -0.04 3.95 4.32 2oz3D1 SER 126 HB3 0.11 -0.00 0.01 -0.04 3.93 4.01 2oz3D1 GLY 127 H 0.08 0.51 -0.27 -0.55 8.43 8.19 2oz3D1 GLY 127 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 2oz3D1 GLY 127 HA3 0.04 0.09 0.20 -0.51 4.01 3.83 2oz3D1 VAL 128 H 0.05 0.58 -0.11 -0.55 8.24 8.21 2oz3D1 VAL 128 HA 0.07 -0.01 0.45 -0.75 4.13 3.89 2oz3D1 VAL 128 HB 0.05 0.15 0.08 -0.04 2.12 2.36 2oz3D1 VAL 128 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 2oz3D1 VAL 128 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 2oz3D1 ASP 129 H 0.14 0.70 -0.16 -0.55 8.40 8.54 2oz3D1 ASP 129 HA 0.23 0.02 0.38 -0.75 4.63 4.50 2oz3D1 ASP 129 HB2 0.37 0.27 0.17 -0.04 2.71 3.48 2oz3D1 ASP 129 HB3 0.29 -0.01 0.23 -0.04 2.70 3.17 2oz3D1 LEU 130 H 0.11 0.69 -0.15 -0.55 8.37 8.47 2oz3D1 LEU 130 HA 0.37 -0.04 0.50 -0.75 4.35 4.43 2oz3D1 LEU 130 HB2 -0.23 0.18 0.13 -0.04 1.64 1.68 2oz3D1 LEU 130 HB3 -0.50 -0.04 0.07 -0.04 1.64 1.12 2oz3D1 LEU 130 HG -0.03 -0.02 0.08 -0.04 1.64 1.63 2oz3D1 LEU 130 HD13 -0.45 -0.01 -0.14 -0.04 0.93 0.29 2oz3D1 LEU 130 HD23 -0.18 -0.02 0.03 -0.04 0.89 0.68 2oz3D1 ALA 131 H 0.09 0.42 -0.37 -0.55 8.40 8.00 2oz3D1 ALA 131 HA 0.11 0.04 0.20 -0.75 4.34 3.95 2oz3D1 ALA 131 HB3 0.10 0.05 -0.06 -0.04 1.41 1.46 2oz3D1 LEU 132 H 0.11 0.62 -0.09 -0.55 8.37 8.47 2oz3D1 LEU 132 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 2oz3D1 LEU 132 HB2 0.01 0.17 0.16 -0.04 1.64 1.93 2oz3D1 LEU 132 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.34 2oz3D1 LEU 132 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 2oz3D1 LEU 132 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2oz3D1 LEU 132 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2oz3D1 TRP 133 H 0.35 0.39 -0.24 -0.55 7.97 7.92 2oz3D1 TRP 133 HA 0.01 0.07 0.48 -0.75 4.62 4.42 2oz3D1 TRP 133 HB2 0.29 0.06 0.16 -0.04 3.23 3.70 2oz3D1 TRP 133 HB3 -0.05 -0.00 -0.01 -0.04 3.23 3.13 2oz3D1 TRP 133 HD1 0.14 0.18 -0.03 -0.04 7.22 7.46 2oz3D1 TRP 133 HE1 0.06 -0.13 -0.04 -0.04 10.20 10.05 2oz3D1 TRP 133 HE3 -0.08 -0.04 0.01 -0.04 7.59 7.43 2oz3D1 TRP 133 HZ2 -0.00 -0.03 -0.08 -0.04 7.44 7.28 2oz3D1 TRP 133 HZ3 -0.05 0.07 -0.07 -0.04 7.13 7.04 2oz3D1 TRP 133 HH2 -0.03 0.09 -0.04 -0.04 7.19 7.17 2oz3D1 ASP 134 H 0.40 0.53 -0.11 -0.55 8.40 8.66 2oz3D1 ASP 134 HA 0.04 -0.14 0.66 -0.75 4.63 4.44 2oz3D1 ASP 134 HB2 0.46 0.12 0.28 -0.04 2.71 3.54 2oz3D1 ASP 134 HB3 0.19 0.10 0.29 -0.04 2.70 3.24 2oz3D1 LEU 135 H 0.11 0.68 -0.02 -0.55 8.37 8.58 2oz3D1 LEU 135 HA 0.07 0.02 0.40 -0.75 4.35 4.08 2oz3D1 LEU 135 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 2oz3D1 LEU 135 HB3 0.02 0.14 0.14 -0.04 1.64 1.90 2oz3D1 LEU 135 HG 0.01 0.00 -0.25 -0.04 1.64 1.35 2oz3D1 LEU 135 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 2oz3D1 LEU 135 HD23 0.03 0.00 -0.17 -0.04 0.89 0.70 2oz3D1 LEU 136 H -0.03 0.72 -0.06 -0.55 8.37 8.45 2oz3D1 LEU 136 HA -0.06 -0.03 0.43 -0.75 4.35 3.93 2oz3D1 LEU 136 HB2 -0.24 0.13 0.14 -0.04 1.64 1.62 2oz3D1 LEU 136 HB3 -0.11 0.06 0.15 -0.04 1.64 1.70 2oz3D1 LEU 136 HG -0.07 0.01 -0.13 -0.04 1.64 1.41 2oz3D1 LEU 136 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 2oz3D1 LEU 136 HD23 -0.42 0.00 0.00 -0.04 0.89 0.43 2oz3D1 GLY 137 H 0.00 0.62 -0.06 -0.55 8.43 8.44 2oz3D1 GLY 137 HA2 -0.03 0.08 0.48 -0.51 4.01 4.03 2oz3D1 GLY 137 HA3 -0.07 -0.04 0.45 -0.51 4.01 3.84 2oz3D1 LYS 138 H 0.01 0.42 -0.26 -0.55 8.42 8.04 2oz3D1 LYS 138 HA 0.02 0.03 0.50 -0.75 4.32 4.12 2oz3D1 LYS 138 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 2oz3D1 LYS 138 HB3 0.05 -0.06 -0.03 -0.04 1.79 1.70 2oz3D1 LYS 138 HG2 0.07 -0.01 -0.02 -0.04 1.46 1.46 2oz3D1 LYS 138 HG3 0.05 -0.05 -0.27 -0.04 1.46 1.15 2oz3D1 LYS 138 HD2 0.11 -0.01 -0.14 -0.04 1.69 1.61 2oz3D1 LYS 138 HD3 0.12 0.07 -0.02 -0.04 1.68 1.81 2oz3D1 LYS 138 HE2 0.14 -0.01 0.02 -0.04 2.99 3.10 2oz3D1 LYS 138 HE3 0.15 -0.06 0.04 -0.04 2.99 3.08 2oz3D1 VAL 139 H 0.01 0.63 0.03 -0.55 8.24 8.36 2oz3D1 VAL 139 HA 0.01 0.01 0.55 -0.75 4.13 3.94 2oz3D1 VAL 139 HB -0.01 0.10 0.19 -0.04 2.12 2.36 2oz3D1 VAL 139 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 2oz3D1 VAL 139 HG23 0.01 -0.02 0.03 -0.04 0.95 0.92 2oz3D1 ARG 140 H -0.01 0.57 -0.11 -0.55 8.46 8.36 2oz3D1 ARG 140 HA -0.01 0.07 0.52 -0.75 4.34 4.16 2oz3D1 ARG 140 HB2 -0.02 0.03 0.06 -0.04 1.90 1.94 2oz3D1 ARG 140 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 2oz3D1 ARG 140 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.50 2oz3D1 ARG 140 HG3 -0.02 0.10 0.02 -0.04 1.67 1.73 2oz3D1 ARG 140 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 2oz3D1 ARG 140 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2oz3D1 ARG 141 H -0.00 0.11 -0.78 -0.55 8.46 7.23 2oz3D1 ARG 141 HA 0.00 0.00 0.35 -0.75 4.34 3.94 2oz3D1 ARG 141 HB2 0.00 0.08 0.12 -0.04 1.90 2.06 2oz3D1 ARG 141 HB3 0.01 -0.07 0.22 -0.04 1.80 1.91 2oz3D1 ARG 141 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 2oz3D1 ARG 141 HG3 0.01 0.15 -0.14 -0.04 1.67 1.64 2oz3D1 ARG 141 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2oz3D1 ARG 141 HD3 0.00 0.03 -0.08 -0.04 3.22 3.13 2oz3D1 GLU 142 H -0.03 0.58 0.08 -0.55 8.60 8.69 2oz3D1 GLU 142 HA -0.04 0.23 0.78 -0.75 4.29 4.51 2oz3D1 GLU 142 HB2 -0.04 -0.09 -0.13 -0.04 2.09 1.78 2oz3D1 GLU 142 HB3 -0.08 0.03 -0.10 -0.04 1.99 1.79 2oz3D1 GLU 142 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 2oz3D1 GLU 142 HG3 -0.02 0.19 -0.36 -0.04 2.34 2.11 2oz3D1 PRO 143 HA -0.12 0.36 0.57 -0.51 4.44 4.74 2oz3D1 PRO 143 HB2 -0.13 -0.12 -0.12 -0.04 2.28 1.87 2oz3D1 PRO 143 HB3 0.13 0.08 -0.23 -0.04 2.02 1.96 2oz3D1 PRO 143 HG2 -0.45 -0.14 0.05 -0.04 2.03 1.45 2oz3D1 PRO 143 HG3 -0.03 0.18 0.02 -0.04 2.03 2.16 2oz3D1 PRO 143 HD2 -0.08 0.10 0.17 -0.04 3.68 3.82 2oz3D1 PRO 143 HD3 -0.02 0.28 -0.17 -0.04 3.65 3.70 2oz3D1 VAL 144 H -0.64 0.49 0.13 -0.55 8.24 7.67 2oz3D1 VAL 144 HA -0.22 0.05 0.16 -0.75 4.13 3.36 2oz3D1 VAL 144 HB -1.18 0.06 -0.03 -0.04 2.12 0.93 2oz3D1 VAL 144 HG13 -0.40 0.00 -0.24 -0.04 0.97 0.30 2oz3D1 VAL 144 HG23 -0.79 -0.04 -0.13 -0.04 0.95 -0.05 2oz3D1 HIS 145 H 0.26 0.12 -0.22 -0.55 8.41 8.02 2oz3D1 HIS 145 HA -0.05 0.16 0.41 -0.75 4.63 4.40 2oz3D1 HIS 145 HB2 0.01 0.05 -0.03 -0.04 3.26 3.24 2oz3D1 HIS 145 HB3 0.17 0.01 0.14 -0.04 3.20 3.47 2oz3D1 HIS 145 HD2 0.26 -0.09 -0.03 -0.04 6.97 7.07 2oz3D1 HIS 145 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2oz3D1 GLN 146 H -0.50 0.42 -0.28 -0.55 8.47 7.56 2oz3D1 GLN 146 HA -0.05 0.04 0.57 -0.75 4.36 4.16 2oz3D1 GLN 146 HB2 -0.24 0.18 0.07 -0.04 2.15 2.12 2oz3D1 GLN 146 HB3 -0.09 -0.01 -0.01 -0.04 2.02 1.87 2oz3D1 GLN 146 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.35 2oz3D1 GLN 146 HG3 -0.12 -0.06 -0.03 -0.04 2.39 2.14 2oz3D1 GLN 146 HE21 0.02 0.03 0.04 -0.04 6.97 7.01 2oz3D1 GLN 146 HE22 0.10 -0.02 0.01 -0.04 7.69 7.75 2oz3D1 LEU 147 H -0.09 0.32 -0.35 -0.55 8.37 7.71 2oz3D1 LEU 147 HA 0.03 0.12 0.68 -0.75 4.35 4.42 2oz3D1 LEU 147 HB2 0.16 0.09 0.01 -0.04 1.64 1.86 2oz3D1 LEU 147 HB3 0.29 -0.07 0.07 -0.04 1.64 1.90 2oz3D1 LEU 147 HG -0.02 0.07 -0.16 -0.04 1.64 1.49 2oz3D1 LEU 147 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.91 2oz3D1 LEU 147 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 2oz3D1 LEU 148 H -0.09 0.28 -0.38 -0.55 8.37 7.62 2oz3D1 LEU 148 HA -0.16 0.11 0.71 -0.75 4.35 4.26 2oz3D1 LEU 148 HB2 -0.23 0.10 0.08 -0.04 1.64 1.56 2oz3D1 LEU 148 HB3 -0.40 0.00 0.15 -0.04 1.64 1.35 2oz3D1 LEU 148 HG -0.36 0.17 -0.15 -0.04 1.64 1.25 2oz3D1 LEU 148 HD13 -0.40 -0.03 -0.16 -0.04 0.93 0.31 2oz3D1 LEU 148 HD23 -0.84 -0.00 -0.17 -0.04 0.89 -0.16 2oz3D1 GLY 149 H -0.05 0.14 -0.54 -0.55 8.43 7.44 2oz3D1 GLY 149 HA2 -0.04 -0.06 0.23 -0.51 4.01 3.64 2oz3D1 GLY 149 HA3 -0.07 0.12 0.48 -0.51 4.01 4.02 2oz3D1 GLY 150 H -0.03 0.23 -0.20 -0.55 8.43 7.88 2oz3D1 GLY 150 HA2 0.08 -0.08 0.19 -0.51 4.01 3.68 2oz3D1 GLY 150 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 2oz3D1 ALA 151 H 0.08 0.01 0.04 -0.55 8.40 7.98 2oz3D1 ALA 151 HA -0.04 0.19 0.10 -0.75 4.34 3.83 2oz3D1 ALA 151 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.33 2oz3D1 VAL 152 H -0.06 0.73 0.31 -0.55 8.24 8.67 2oz3D1 VAL 152 HA -0.03 0.13 0.82 -0.75 4.13 4.30 2oz3D1 VAL 152 HB -0.04 -0.10 0.08 -0.04 2.12 2.03 2oz3D1 VAL 152 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 2oz3D1 VAL 152 HG23 -0.05 0.01 -0.34 -0.04 0.95 0.52 2oz3D1 ARG 153 H -0.05 0.20 -0.02 -0.55 8.46 8.04 2oz3D1 ARG 153 HA -0.03 0.10 0.68 -0.75 4.34 4.34 2oz3D1 ARG 153 HB2 -0.04 -0.07 0.07 -0.04 1.90 1.83 2oz3D1 ARG 153 HB3 -0.03 0.11 -0.05 -0.04 1.80 1.78 2oz3D1 ARG 153 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.57 2oz3D1 ARG 153 HG3 -0.07 -0.11 -0.26 -0.04 1.67 1.19 2oz3D1 ARG 153 HD2 -0.06 0.01 -0.05 -0.04 3.22 3.08 2oz3D1 ARG 153 HD3 -0.04 0.10 0.04 -0.04 3.22 3.28 2oz3D1 ASP 154 H -0.03 0.15 0.13 -0.55 8.40 8.10 2oz3D1 ASP 154 HA -0.04 0.08 0.52 -0.75 4.63 4.43 2oz3D1 ASP 154 HB2 -0.03 0.03 0.12 -0.04 2.71 2.78 2oz3D1 ASP 154 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 2oz3D1 GLU 155 H -0.04 0.18 0.03 -0.55 8.60 8.22 2oz3D1 GLU 155 HA -0.06 0.06 0.83 -0.75 4.29 4.36 2oz3D1 GLU 155 HB2 -0.04 0.17 0.06 -0.04 2.09 2.24 2oz3D1 GLU 155 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 2oz3D1 GLU 155 HG2 -0.04 -0.14 -0.01 -0.04 2.34 2.11 2oz3D1 GLU 155 HG3 -0.04 0.05 -0.06 -0.04 2.34 2.26 2oz3D1 LEU 156 H -0.07 0.12 0.05 -0.55 8.37 7.93 2oz3D1 LEU 156 HA -0.13 0.19 0.76 -0.75 4.35 4.43 2oz3D1 LEU 156 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.51 2oz3D1 LEU 156 HB3 -0.49 0.05 -0.11 -0.04 1.64 1.05 2oz3D1 LEU 156 HG -0.09 -0.05 -0.09 -0.04 1.64 1.37 2oz3D1 LEU 156 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 2oz3D1 LEU 156 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.57 2oz3D1 GLN 157 H -0.12 0.26 0.13 -0.55 8.47 8.20 2oz3D1 GLN 157 HA 0.03 0.29 0.94 -0.75 4.36 4.86 2oz3D1 GLN 157 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 2oz3D1 GLN 157 HB3 -0.02 -0.02 -0.00 -0.04 2.02 1.94 2oz3D1 GLN 157 HG2 0.05 0.12 0.18 -0.04 2.40 2.71 2oz3D1 GLN 157 HG3 0.14 -0.11 0.07 -0.04 2.39 2.45 2oz3D1 GLN 157 HE21 0.09 -0.06 -0.01 -0.04 6.97 6.95 2oz3D1 GLN 157 HE22 0.23 0.24 0.01 -0.04 7.69 8.13 2oz3D1 PHE 158 H 0.21 0.41 0.27 -0.55 8.34 8.68 2oz3D1 PHE 158 HA 0.19 0.24 0.92 -0.75 4.62 5.22 2oz3D1 PHE 158 HB2 0.14 0.11 0.07 -0.04 3.15 3.42 2oz3D1 PHE 158 HB3 0.38 0.03 -0.10 -0.04 3.06 3.32 2oz3D1 PHE 158 HD2 0.04 0.14 -0.45 -0.04 7.28 6.97 2oz3D1 PHE 158 HE2 0.04 -0.00 -0.24 -0.04 7.38 7.14 2oz3D1 PHE 158 HZ -0.56 -0.05 -0.21 -0.04 7.32 6.46 2oz3D1 TYR 159 H 0.27 0.51 0.34 -0.55 8.29 8.86 2oz3D1 TYR 159 HA 0.19 0.05 0.80 -0.75 4.56 4.85 2oz3D1 TYR 159 HB2 -0.01 0.01 -0.17 -0.04 3.06 2.84 2oz3D1 TYR 159 HB3 0.08 0.03 -0.01 -0.04 2.98 3.05 2oz3D1 TYR 159 HD2 0.24 0.04 -0.35 -0.04 7.15 7.03 2oz3D1 TYR 159 HE2 0.47 -0.00 -0.27 -0.04 6.85 7.00 2oz3D1 ALA 160 H 0.05 0.69 0.27 -0.55 8.40 8.86 2oz3D1 ALA 160 HA -0.24 0.28 1.07 -0.75 4.34 4.70 2oz3D1 ALA 160 HB3 -0.96 0.01 0.05 -0.04 1.41 0.47 2oz3D1 THR 161 H -0.05 0.62 0.30 -0.55 8.28 8.60 2oz3D1 THR 161 HA 0.07 0.22 0.97 -0.75 4.39 4.89 2oz3D1 THR 161 HB 0.16 -0.11 0.14 -0.04 4.32 4.47 2oz3D1 THR 161 HG23 0.30 0.00 -0.12 -0.04 1.22 1.36 2oz3D1 GLY 162 H -0.22 0.73 0.29 -0.55 8.43 8.68 2oz3D1 GLY 162 HA2 -2.17 0.01 0.40 -0.51 4.01 1.74 2oz3D1 GLY 162 HA3 -0.92 -0.00 0.38 -0.51 4.01 2.96 2oz3D1 ALA 163 H -1.14 0.10 0.10 -0.55 8.40 6.92 2oz3D1 ALA 163 HA -0.15 0.23 0.31 -0.75 4.34 3.98 2oz3D1 ALA 163 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2oz3D1 ARG 164 H -0.29 0.04 -0.38 -0.55 8.46 7.28 2oz3D1 ARG 164 HA -0.07 0.25 0.95 -0.75 4.34 4.71 2oz3D1 ARG 164 HB2 -0.12 0.17 0.18 -0.04 1.90 2.09 2oz3D1 ARG 164 HB3 -0.06 -0.17 0.17 -0.04 1.80 1.70 2oz3D1 ARG 164 HG2 -0.08 -0.08 -0.28 -0.04 1.67 1.18 2oz3D1 ARG 164 HG3 -0.04 0.08 -0.01 -0.04 1.67 1.65 2oz3D1 ARG 164 HD2 -0.03 0.24 0.02 -0.04 3.22 3.42 2oz3D1 ARG 164 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2oz3D1 PRO 165 HA 0.02 0.06 0.48 -0.51 4.44 4.49 2oz3D1 PRO 165 HB2 0.19 0.12 -0.06 -0.04 2.28 2.49 2oz3D1 PRO 165 HB3 0.07 -0.03 0.06 -0.04 2.02 2.08 2oz3D1 PRO 165 HG2 -0.01 0.07 -0.02 -0.04 2.03 2.03 2oz3D1 PRO 165 HG3 -0.03 0.12 -0.04 -0.04 2.03 2.04 2oz3D1 PRO 165 HD2 -0.04 0.18 0.02 -0.04 3.68 3.79 2oz3D1 PRO 165 HD3 -0.08 0.22 -0.30 -0.04 3.65 3.44 2oz3D1 ASP 166 H -0.06 0.12 -0.29 -0.55 8.40 7.63 2oz3D1 ASP 166 HA -0.21 0.19 0.50 -0.75 4.63 4.36 2oz3D1 ASP 166 HB2 -0.09 0.05 -0.03 -0.04 2.71 2.59 2oz3D1 ASP 166 HB3 -0.08 0.05 -0.01 -0.04 2.70 2.62 2oz3D1 LEU 167 H -0.06 0.13 -0.21 -0.55 8.37 7.68 2oz3D1 LEU 167 HA -0.04 0.07 0.56 -0.75 4.35 4.18 2oz3D1 LEU 167 HB2 -0.04 0.20 0.16 -0.04 1.64 1.92 2oz3D1 LEU 167 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2oz3D1 LEU 167 HG -0.04 -0.08 0.03 -0.04 1.64 1.51 2oz3D1 LEU 167 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 2oz3D1 LEU 167 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 2oz3D1 ALA 168 H -0.02 0.40 -0.06 -0.55 8.40 8.17 2oz3D1 ALA 168 HA 0.17 -0.01 0.35 -0.75 4.34 4.10 2oz3D1 ALA 168 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2oz3D1 GLN 169 H -0.17 0.30 -0.46 -0.55 8.47 7.60 2oz3D1 GLN 169 HA -0.07 0.16 0.49 -0.75 4.36 4.18 2oz3D1 GLN 169 HB2 -1.23 0.04 0.06 -0.04 2.15 0.98 2oz3D1 GLN 169 HB3 -0.39 0.06 0.02 -0.04 2.02 1.67 2oz3D1 GLN 169 HG2 -0.26 -0.03 -0.15 -0.04 2.40 1.92 2oz3D1 GLN 169 HG3 -0.69 0.02 0.00 -0.04 2.39 1.68 2oz3D1 GLN 169 HE21 -0.15 0.42 0.16 -0.04 6.97 7.37 2oz3D1 GLN 169 HE22 -0.14 -0.09 0.03 -0.04 7.69 7.44 2oz3D1 LYS 170 H -0.08 0.21 -0.31 -0.55 8.42 7.68 2oz3D1 LYS 170 HA -0.06 0.02 0.26 -0.75 4.32 3.78 2oz3D1 LYS 170 HB2 -0.03 0.17 0.20 -0.04 1.87 2.17 2oz3D1 LYS 170 HB3 -0.03 -0.12 0.13 -0.04 1.79 1.73 2oz3D1 LYS 170 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.34 2oz3D1 LYS 170 HG3 -0.08 0.18 0.08 -0.04 1.46 1.60 2oz3D1 LYS 170 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 2oz3D1 LYS 170 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.56 2oz3D1 LYS 170 HE2 -0.04 -0.09 0.00 -0.04 2.99 2.83 2oz3D1 LYS 170 HE3 -0.06 0.07 -0.01 -0.04 2.99 2.95 2oz3D1 GLY 172 HA2 -0.04 0.03 0.16 -0.51 4.01 3.64 2oz3D1 GLY 172 HA3 -0.13 -0.22 0.14 -0.51 4.01 3.29 2oz3D1 PHE 173 H 0.14 0.27 0.13 -0.55 8.34 8.33 2oz3D1 PHE 173 HA 0.05 0.02 0.61 -0.75 4.62 4.55 2oz3D1 PHE 173 HB2 0.17 0.18 0.03 -0.04 3.15 3.49 2oz3D1 PHE 173 HB3 0.14 -0.14 0.15 -0.04 3.06 3.16 2oz3D1 PHE 173 HD2 0.11 0.19 -0.13 -0.04 7.28 7.40 2oz3D1 PHE 173 HE2 -0.05 -0.03 -0.12 -0.04 7.38 7.15 2oz3D1 PHE 173 HZ -0.18 -0.02 -0.08 -0.04 7.32 6.99 2oz3D1 ILE 174 H 0.14 0.54 0.45 -0.55 8.25 8.83 2oz3D1 ILE 174 HA -0.18 0.18 0.56 -0.75 4.18 3.99 2oz3D1 ILE 174 HB -0.85 -0.03 0.11 -0.04 1.89 1.08 2oz3D1 ILE 174 HG12 -0.05 0.17 -0.19 -0.04 1.49 1.38 2oz3D1 ILE 174 HG13 -0.71 -0.04 -0.27 -0.04 1.21 0.15 2oz3D1 ILE 174 HG23 -0.17 0.01 0.04 -0.04 0.93 0.76 2oz3D1 ILE 174 HD13 -0.27 -0.03 -0.19 -0.04 0.88 0.35 2oz3D1 GLY 175 H -0.02 0.15 0.10 -0.55 8.43 8.11 2oz3D1 GLY 175 HA2 -1.32 0.22 0.74 -0.51 4.01 3.15 2oz3D1 GLY 175 HA3 -0.26 -0.03 0.23 -0.51 4.01 3.45 2oz3D1 GLY 176 H -0.35 0.80 0.24 -0.55 8.43 8.58 2oz3D1 GLY 176 HA2 0.05 0.25 0.95 -0.51 4.01 4.75 2oz3D1 GLY 176 HA3 0.13 -0.03 0.40 -0.51 4.01 4.00 2oz3D1 LYS 177 H 0.07 0.51 0.14 -0.55 8.42 8.58 2oz3D1 LYS 177 HA -0.17 0.28 0.73 -0.75 4.32 4.41 2oz3D1 LYS 177 HB2 -0.12 0.02 -0.16 -0.04 1.87 1.57 2oz3D1 LYS 177 HB3 0.23 -0.09 0.02 -0.04 1.79 1.91 2oz3D1 LYS 177 HG2 0.18 -0.08 -0.10 -0.04 1.46 1.41 2oz3D1 LYS 177 HG3 0.00 0.17 -0.15 -0.04 1.46 1.45 2oz3D1 LYS 177 HD2 0.42 0.05 -0.23 -0.04 1.69 1.88 2oz3D1 LYS 177 HD3 0.27 0.03 -0.19 -0.04 1.68 1.74 2oz3D1 LYS 177 HE2 0.41 -0.04 -0.10 -0.04 2.99 3.22 2oz3D1 LYS 177 HE3 0.36 -0.06 -0.11 -0.04 2.99 3.14 2oz3D1 PRO 179 HA 0.18 -0.03 0.28 -0.51 4.44 4.36 2oz3D1 PRO 179 HB2 0.04 0.06 -0.13 -0.04 2.28 2.21 2oz3D1 PRO 179 HB3 0.35 -0.09 0.00 -0.04 2.02 2.25 2oz3D1 PRO 179 HG2 0.09 0.03 -0.04 -0.04 2.03 2.06 2oz3D1 PRO 179 HG3 0.54 -0.09 -0.09 -0.04 2.03 2.35 2oz3D1 PRO 179 HD2 -0.01 0.06 -0.38 -0.04 3.68 3.31 2oz3D1 PRO 179 HD3 -0.05 -0.06 0.38 -0.04 3.65 3.88 2oz3D1 LEU 180 H 0.05 0.48 0.25 -0.55 8.37 8.60 2oz3D1 LEU 180 HA -0.16 0.11 0.86 -0.75 4.35 4.40 2oz3D1 LEU 180 HB2 -0.12 0.05 -0.02 -0.04 1.64 1.51 2oz3D1 LEU 180 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 2oz3D1 LEU 180 HG -0.13 -0.19 0.01 -0.04 1.64 1.28 2oz3D1 LEU 180 HD13 -0.82 0.01 -0.01 -0.04 0.93 0.07 2oz3D1 LEU 180 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 2oz3D1 HIS 181 H -0.08 0.11 0.20 -0.55 8.41 8.09 2oz3D1 HIS 181 HA -0.04 0.29 0.89 -0.75 4.63 5.02 2oz3D1 HIS 181 HB2 -0.38 -0.09 0.09 -0.04 3.26 2.85 2oz3D1 HIS 181 HB3 -0.18 0.02 0.12 -0.04 3.20 3.11 2oz3D1 HIS 181 HD2 0.11 0.19 -0.28 -0.04 6.97 6.94 2oz3D1 HIS 181 HE1 0.11 -0.00 0.02 -0.04 7.75 7.84 2oz3D1 HIS 182 H 0.02 0.11 0.02 -0.55 8.41 8.01 2oz3D1 HIS 182 HA 0.12 0.18 0.96 -0.75 4.63 5.13 2oz3D1 HIS 182 HB2 0.11 0.07 0.05 -0.04 3.26 3.45 2oz3D1 HIS 182 HB3 0.10 -0.06 0.01 -0.04 3.20 3.21 2oz3D1 HIS 182 HD2 0.13 -0.00 -0.09 -0.04 6.97 6.96 2oz3D1 HIS 182 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 2oz3D1 GLY 183 H 0.03 0.14 0.06 -0.55 8.43 8.11 2oz3D1 GLY 183 HA2 -0.27 0.24 0.60 -0.51 4.01 4.07 2oz3D1 GLY 183 HA3 -0.15 0.13 0.24 -0.51 4.01 3.73 2oz3D1 PRO 184 HA -0.53 0.08 0.37 -0.51 4.44 3.85 2oz3D1 PRO 184 HB2 -0.15 0.06 0.01 -0.04 2.28 2.16 2oz3D1 PRO 184 HB3 -0.13 -0.06 0.10 -0.04 2.02 1.89 2oz3D1 PRO 184 HG2 -0.19 0.11 0.09 -0.04 2.03 2.00 2oz3D1 PRO 184 HG3 -0.50 -0.09 0.12 -0.04 2.03 1.52 2oz3D1 PRO 184 HD2 -0.23 0.24 0.17 -0.04 3.68 3.82 2oz3D1 PRO 184 HD3 -0.42 0.24 0.13 -0.04 3.65 3.56 2oz3D1 SER 185 H -0.13 0.21 -0.25 -0.55 8.46 7.74 2oz3D1 SER 185 HA -0.04 0.07 0.51 -0.75 4.49 4.27 2oz3D1 SER 185 HB2 -0.06 0.04 0.16 -0.04 3.95 4.05 2oz3D1 SER 185 HB3 -0.09 -0.02 0.10 -0.04 3.93 3.88 2oz3D1 GLU 186 H -0.03 0.39 -0.43 -0.55 8.60 7.99 2oz3D1 GLU 186 HA 0.03 0.17 0.82 -0.75 4.29 4.56 2oz3D1 GLU 186 HB2 0.09 0.17 0.04 -0.04 2.09 2.35 2oz3D1 GLU 186 HB3 0.05 -0.12 0.15 -0.04 1.99 2.04 2oz3D1 GLU 186 HG2 0.11 0.00 -0.00 -0.04 2.34 2.41 2oz3D1 GLU 186 HG3 0.07 -0.02 -0.17 -0.04 2.34 2.17 2oz3D1 GLY 187 H 0.03 0.40 -0.30 -0.55 8.43 8.02 2oz3D1 GLY 187 HA2 0.08 0.14 0.30 -0.51 4.01 4.02 2oz3D1 GLY 187 HA3 0.04 -0.03 0.13 -0.51 4.01 3.65 2oz3D1 GLU 188 H 0.04 0.15 0.18 -0.55 8.60 8.42 2oz3D1 GLU 188 HA 0.05 0.12 0.45 -0.75 4.29 4.16 2oz3D1 GLU 188 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2oz3D1 GLU 188 HB3 0.02 0.06 0.08 -0.04 1.99 2.10 2oz3D1 GLU 188 HG2 0.03 -0.05 0.09 -0.04 2.34 2.37 2oz3D1 GLU 188 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 2oz3D1 GLU 189 H 0.02 0.11 -0.03 -0.55 8.60 8.15 2oz3D1 GLU 189 HA -0.01 0.08 0.54 -0.75 4.29 4.14 2oz3D1 GLU 189 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 2oz3D1 GLU 189 HB3 -0.04 0.05 -0.03 -0.04 1.99 1.93 2oz3D1 GLU 189 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 2oz3D1 GLU 189 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 2oz3D1 GLY 190 H 0.01 0.63 -0.15 -0.55 8.43 8.38 2oz3D1 GLY 190 HA2 -0.29 0.03 0.40 -0.51 4.01 3.63 2oz3D1 GLY 190 HA3 0.05 0.10 0.12 -0.51 4.01 3.76 2oz3D1 LEU 191 H 0.11 0.29 -0.41 -0.55 8.37 7.81 2oz3D1 LEU 191 HA 0.14 0.08 0.33 -0.75 4.35 4.15 2oz3D1 LEU 191 HB2 0.05 0.04 0.04 -0.04 1.64 1.73 2oz3D1 LEU 191 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 2oz3D1 LEU 191 HG -0.05 0.02 -0.17 -0.04 1.64 1.40 2oz3D1 LEU 191 HD13 -0.22 0.00 0.01 -0.04 0.93 0.68 2oz3D1 LEU 191 HD23 -0.23 -0.01 -0.08 -0.04 0.89 0.53 2oz3D1 LYS 192 H 0.02 0.42 -0.19 -0.55 8.42 8.12 2oz3D1 LYS 192 HA 0.05 0.06 0.46 -0.75 4.32 4.13 2oz3D1 LYS 192 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 2oz3D1 LYS 192 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2oz3D1 LYS 192 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 2oz3D1 LYS 192 HG3 0.02 -0.02 0.02 -0.04 1.46 1.45 2oz3D1 LYS 192 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 2oz3D1 LYS 192 HD3 0.01 0.08 0.00 -0.04 1.68 1.73 2oz3D1 LYS 192 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2oz3D1 LYS 192 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2oz3D1 LYS 193 H -0.02 0.39 -0.27 -0.55 8.42 7.97 2oz3D1 LYS 193 HA 0.03 0.03 0.58 -0.75 4.32 4.21 2oz3D1 LYS 193 HB2 -0.30 0.09 0.16 -0.04 1.87 1.79 2oz3D1 LYS 193 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.72 2oz3D1 LYS 193 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 2oz3D1 LYS 193 HG3 -0.12 0.17 0.02 -0.04 1.46 1.48 2oz3D1 LYS 193 HD2 -0.59 0.02 -0.04 -0.04 1.69 1.03 2oz3D1 LYS 193 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 2oz3D1 LYS 193 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 2oz3D1 LYS 193 HE3 -0.16 -0.02 -0.16 -0.04 2.99 2.61 2oz3D1 ASN 194 H 0.15 0.63 0.00 -0.55 8.53 8.77 2oz3D1 ASN 194 HA 0.20 0.00 0.61 -0.75 4.76 4.82 2oz3D1 ASN 194 HB2 0.09 0.17 0.21 -0.04 2.88 3.31 2oz3D1 ASN 194 HB3 -0.09 0.01 0.01 -0.04 2.79 2.69 2oz3D1 ASN 194 HD21 0.23 0.44 0.04 -0.04 7.03 7.69 2oz3D1 ASN 194 HD22 0.25 -0.08 -0.05 -0.04 7.74 7.81 2oz3D1 LEU 195 H 0.10 0.46 -0.16 -0.55 8.37 8.22 2oz3D1 LEU 195 HA 0.17 0.09 0.41 -0.75 4.35 4.27 2oz3D1 LEU 195 HB2 0.10 0.01 0.12 -0.04 1.64 1.83 2oz3D1 LEU 195 HB3 0.19 0.00 -0.00 -0.04 1.64 1.79 2oz3D1 LEU 195 HG 0.09 0.18 0.08 -0.04 1.64 1.95 2oz3D1 LEU 195 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 2oz3D1 LEU 195 HD23 0.22 0.03 -0.15 -0.04 0.89 0.94 2oz3D1 GLU 196 H 0.06 0.55 -0.10 -0.55 8.60 8.56 2oz3D1 GLU 196 HA -0.04 0.00 0.53 -0.75 4.29 4.03 2oz3D1 GLU 196 HB2 0.04 0.08 0.27 -0.04 2.09 2.43 2oz3D1 GLU 196 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2oz3D1 GLU 196 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 2oz3D1 GLU 196 HG3 0.03 0.07 0.08 -0.04 2.34 2.48 2oz3D1 GLU 197 H 0.10 0.56 -0.10 -0.55 8.60 8.61 2oz3D1 GLU 197 HA 0.06 -0.05 0.51 -0.75 4.29 4.06 2oz3D1 GLU 197 HB2 0.19 0.04 0.21 -0.04 2.09 2.49 2oz3D1 GLU 197 HB3 0.26 0.18 0.19 -0.04 1.99 2.58 2oz3D1 GLU 197 HG2 0.16 0.05 -0.05 -0.04 2.34 2.46 2oz3D1 GLU 197 HG3 0.14 -0.08 0.10 -0.04 2.34 2.46 2oz3D1 LEU 198 H 0.12 0.35 -0.18 -0.55 8.37 8.11 2oz3D1 LEU 198 HA -0.12 0.07 0.59 -0.75 4.35 4.13 2oz3D1 LEU 198 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 2oz3D1 LEU 198 HB3 -0.01 0.04 0.15 -0.04 1.64 1.78 2oz3D1 LEU 198 HG -0.17 0.05 -0.21 -0.04 1.64 1.27 2oz3D1 LEU 198 HD13 -0.32 0.01 0.02 -0.04 0.93 0.61 2oz3D1 LEU 198 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 2oz3D1 ALA 199 H -0.34 0.51 -0.05 -0.55 8.40 7.98 2oz3D1 ALA 199 HA -0.66 0.05 0.47 -0.75 4.34 3.45 2oz3D1 ALA 199 HB3 -0.41 -0.03 0.12 -0.04 1.41 1.05 2oz3D1 THR 200 H -0.09 0.67 -0.08 -0.55 8.28 8.22 2oz3D1 THR 200 HA -0.03 -0.06 0.37 -0.75 4.39 3.91 2oz3D1 THR 200 HB -0.02 0.25 0.16 -0.04 4.32 4.68 2oz3D1 THR 200 HG23 -0.01 -0.04 0.09 -0.04 1.22 1.21 2oz3D1 ARG 202 HA 0.03 -0.02 0.30 -0.75 4.34 3.89 2oz3D1 ARG 202 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 2oz3D1 ARG 202 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 2oz3D1 ARG 202 HG2 0.19 -0.03 -0.01 -0.04 1.67 1.78 2oz3D1 ARG 202 HG3 0.10 -0.11 -0.23 -0.04 1.67 1.38 2oz3D1 ARG 202 HD2 0.08 -0.12 -0.14 -0.04 3.22 2.99 2oz3D1 ARG 202 HD3 0.07 0.04 0.00 -0.04 3.22 3.29 2oz3D1 GLU 203 H -0.02 0.56 -0.92 -0.55 8.60 7.67 2oz3D1 GLU 203 HA 0.02 -0.01 0.54 -0.75 4.29 4.08 2oz3D1 GLU 203 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2oz3D1 GLU 203 HB3 -0.01 0.13 0.20 -0.04 1.99 2.26 2oz3D1 GLU 203 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.19 2oz3D1 GLU 203 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 2oz3D1 ARG 204 H -0.03 0.52 0.30 -0.55 8.46 8.70 2oz3D1 ARG 204 HA -0.04 0.00 0.50 -0.75 4.34 4.05 2oz3D1 ARG 204 HB2 -0.04 0.14 0.08 -0.04 1.90 2.04 2oz3D1 ARG 204 HB3 -0.07 -0.04 -0.06 -0.04 1.80 1.59 2oz3D1 ARG 204 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.53 2oz3D1 ARG 204 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.62 2oz3D1 ARG 204 HD2 -0.02 -0.08 0.05 -0.04 3.22 3.13 2oz3D1 ARG 204 HD3 -0.03 0.32 0.10 -0.04 3.22 3.57 2oz3D1 VAL 205 H -0.04 0.18 -0.24 -0.55 8.24 7.59 2oz3D1 VAL 205 HA -0.17 0.08 0.37 -0.75 4.13 3.65 2oz3D1 VAL 205 HB -0.32 -0.04 0.02 -0.04 2.12 1.74 2oz3D1 VAL 205 HG13 -0.20 -0.02 -0.18 -0.04 0.97 0.53 2oz3D1 VAL 205 HG23 0.15 0.09 -0.10 -0.04 0.95 1.05 2oz3D1 GLY 206 H -0.00 0.26 -0.30 -0.55 8.43 7.85 2oz3D1 GLY 206 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2oz3D1 GLY 206 HA3 0.01 0.03 0.67 -0.51 4.01 4.22 2oz3D1 PRO 207 HA 0.06 0.23 0.21 -0.51 4.44 4.43 2oz3D1 PRO 207 HB2 0.04 0.02 0.09 -0.04 2.28 2.38 2oz3D1 PRO 207 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2oz3D1 PRO 207 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 2oz3D1 PRO 207 HG3 0.03 -0.03 0.07 -0.04 2.03 2.06 2oz3D1 PRO 207 HD2 0.03 0.08 0.15 -0.04 3.68 3.91 2oz3D1 PRO 207 HD3 0.02 0.07 0.24 -0.04 3.65 3.94 2oz3D1 ASP 208 H 0.09 0.01 -0.31 -0.55 8.40 7.65 2oz3D1 ASP 208 HA 0.10 0.23 0.91 -0.75 4.63 5.11 2oz3D1 ASP 208 HB2 0.05 -0.02 0.00 -0.04 2.71 2.70 2oz3D1 ASP 208 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.69 2oz3D1 PHE 209 H 0.20 -0.01 -0.04 -0.55 8.34 7.94 2oz3D1 PHE 209 HA -0.11 0.08 0.51 -0.75 4.62 4.35 2oz3D1 PHE 209 HB2 -0.04 0.01 0.07 -0.04 3.15 3.15 2oz3D1 PHE 209 HB3 -0.02 0.04 -0.05 -0.04 3.06 3.00 2oz3D1 PHE 209 HD2 -0.06 -0.00 -0.17 -0.04 7.28 7.01 2oz3D1 PHE 209 HE2 -0.02 0.13 -0.23 -0.04 7.38 7.22 2oz3D1 PHE 209 HZ 0.01 -0.07 -0.46 -0.04 7.32 6.76 2oz3D1 TRP 210 H -0.73 0.36 0.34 -0.55 7.97 7.39 2oz3D1 TRP 210 HA -0.30 0.17 0.47 -0.75 4.62 4.21 2oz3D1 TRP 210 HB2 -0.62 -0.13 0.24 -0.04 3.23 2.68 2oz3D1 TRP 210 HB3 -0.55 -0.05 -0.01 -0.04 3.23 2.58 2oz3D1 TRP 210 HD1 -0.18 0.17 -0.08 -0.04 7.22 7.09 2oz3D1 TRP 210 HE1 -0.10 -0.02 0.01 -0.04 10.20 10.05 2oz3D1 TRP 210 HE3 -0.59 -0.11 -0.16 -0.04 7.59 6.69 2oz3D1 TRP 210 HZ2 -0.09 -0.02 -0.03 -0.04 7.44 7.26 2oz3D1 TRP 210 HZ3 -1.54 -0.06 -0.15 -0.04 7.13 5.33 2oz3D1 TRP 210 HH2 -0.41 -0.02 -0.10 -0.04 7.19 6.63 2oz3D1 LEU 211 H -0.13 0.31 0.19 -0.55 8.37 8.19 2oz3D1 LEU 211 HA -0.21 0.35 0.81 -0.75 4.35 4.55 2oz3D1 LEU 211 HB2 -0.11 0.08 0.10 -0.04 1.64 1.67 2oz3D1 LEU 211 HB3 -0.20 -0.01 0.14 -0.04 1.64 1.52 2oz3D1 LEU 211 HG 0.09 0.08 -0.31 -0.04 1.64 1.46 2oz3D1 LEU 211 HD13 -0.02 0.01 0.04 -0.04 0.93 0.93 2oz3D1 LEU 211 HD23 0.09 -0.01 0.01 -0.04 0.89 0.95 2oz3D1 PHE 213 HA 0.03 -0.08 0.28 -0.75 4.62 4.09 2oz3D1 PHE 213 HB2 0.07 0.04 0.11 -0.04 3.15 3.32 2oz3D1 PHE 213 HB3 0.10 -0.07 -0.18 -0.04 3.06 2.87 2oz3D1 PHE 213 HD2 0.05 -0.01 -0.08 -0.04 7.28 7.19 2oz3D1 PHE 213 HE2 0.05 0.04 -0.05 -0.04 7.38 7.37 2oz3D1 PHE 213 HZ 0.05 0.18 0.01 -0.04 7.32 7.52 2oz3D1 ASP 214 H 0.30 0.15 0.08 -0.55 8.40 8.38 2oz3D1 ASP 214 HA 0.30 0.16 0.82 -0.75 4.63 5.16 2oz3D1 ASP 214 HB2 0.30 0.04 -0.02 -0.04 2.71 2.98 2oz3D1 ASP 214 HB3 0.28 -0.01 0.04 -0.04 2.70 2.97 2oz3D1 CYS 215 H 0.23 0.56 0.11 -0.55 8.50 8.85 2oz3D1 CYS 215 HA 0.12 0.10 0.66 -0.75 4.58 4.71 2oz3D1 CYS 215 HB2 0.12 0.16 -0.23 -0.04 2.97 2.98 2oz3D1 CYS 215 HB3 0.08 -0.04 0.04 -0.04 2.97 3.01 2oz3D1 TRP 216 H 0.32 -0.08 -0.11 -0.55 7.97 7.56 2oz3D1 TRP 216 HA 0.12 -0.10 0.23 -0.75 4.62 4.11 2oz3D1 TRP 216 HB2 0.09 -0.05 -0.14 -0.04 3.23 3.09 2oz3D1 TRP 216 HB3 0.04 0.29 0.05 -0.04 3.23 3.58 2oz3D1 TRP 216 HD1 0.16 -0.02 -0.02 -0.04 7.22 7.31 2oz3D1 TRP 216 HE1 0.28 -0.06 -0.01 -0.04 10.20 10.37 2oz3D1 TRP 216 HE3 -0.00 0.09 0.16 -0.04 7.59 7.79 2oz3D1 TRP 216 HZ2 -0.00 -0.06 0.01 -0.04 7.44 7.35 2oz3D1 TRP 216 HZ3 -0.03 -0.03 0.05 -0.04 7.13 7.08 2oz3D1 TRP 216 HH2 0.08 -0.04 0.01 -0.04 7.19 7.20 2oz3D1 SER 218 HA -0.04 -0.16 0.25 -0.75 4.49 3.79 2oz3D1 SER 218 HB2 -0.00 -0.14 -0.40 -0.04 3.95 3.37 2oz3D1 SER 218 HB3 0.11 0.15 -0.84 -0.04 3.93 3.31 2oz3D1 LEU 219 H -0.03 0.76 0.30 -0.55 8.37 8.84 2oz3D1 LEU 219 HA -0.12 0.02 0.69 -0.75 4.35 4.18 2oz3D1 LEU 219 HB2 0.02 0.05 0.05 -0.04 1.64 1.71 2oz3D1 LEU 219 HB3 0.11 -0.25 0.14 -0.04 1.64 1.60 2oz3D1 LEU 219 HG 0.03 0.22 0.05 -0.04 1.64 1.90 2oz3D1 LEU 219 HD13 0.17 -0.03 -0.07 -0.04 0.93 0.95 2oz3D1 LEU 219 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.51 2oz3D1 ASP 220 H 0.02 0.02 0.20 -0.55 8.40 8.09 2oz3D1 ASP 220 HA -0.05 0.27 0.53 -0.75 4.63 4.63 2oz3D1 ASP 220 HB2 -0.02 -0.07 0.19 -0.04 2.71 2.77 2oz3D1 ASP 220 HB3 -0.04 0.17 0.08 -0.04 2.70 2.87 2oz3D1 LEU 221 H -0.02 0.18 0.11 -0.55 8.37 8.09 2oz3D1 LEU 221 HA -0.03 0.15 0.19 -0.75 4.35 3.91 2oz3D1 LEU 221 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 2oz3D1 LEU 221 HB3 -0.00 -0.05 0.13 -0.04 1.64 1.68 2oz3D1 LEU 221 HG 0.01 0.02 -0.21 -0.04 1.64 1.42 2oz3D1 LEU 221 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 2oz3D1 LEU 221 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 2oz3D1 ASN 222 H 0.02 0.04 -0.15 -0.55 8.53 7.90 2oz3D1 ASN 222 HA 0.01 0.15 0.31 -0.75 4.76 4.48 2oz3D1 ASN 222 HB2 0.02 0.02 0.07 -0.04 2.88 2.94 2oz3D1 ASN 222 HB3 0.04 -0.05 0.06 -0.04 2.79 2.80 2oz3D1 ASN 222 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 2oz3D1 ASN 222 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 2oz3D1 TYR 223 H 0.14 0.02 -0.15 -0.55 8.29 7.75 2oz3D1 TYR 223 HA -0.00 0.08 0.47 -0.75 4.56 4.36 2oz3D1 TYR 223 HB2 -0.01 -0.05 0.12 -0.04 3.06 3.08 2oz3D1 TYR 223 HB3 -0.02 -0.06 0.15 -0.04 2.98 3.01 2oz3D1 TYR 223 HD2 -0.01 0.00 -0.17 -0.04 7.15 6.94 2oz3D1 TYR 223 HE2 -0.01 0.10 -0.13 -0.04 6.85 6.77 2oz3D1 ALA 224 H 0.14 0.52 -0.05 -0.55 8.40 8.47 2oz3D1 ALA 224 HA 0.10 0.05 0.43 -0.75 4.34 4.17 2oz3D1 ALA 224 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 2oz3D1 THR 225 H 0.02 0.48 -0.16 -0.55 8.28 8.07 2oz3D1 THR 225 HA 0.02 0.11 0.39 -0.75 4.39 4.15 2oz3D1 THR 225 HB 0.00 0.01 0.17 -0.04 4.32 4.46 2oz3D1 THR 225 HG23 0.00 0.01 -0.12 -0.04 1.22 1.08 2oz3D1 ARG 226 H -0.06 0.53 -0.08 -0.55 8.46 8.30 2oz3D1 ARG 226 HA -0.05 0.03 0.45 -0.75 4.34 4.02 2oz3D1 ARG 226 HB2 -0.19 0.04 0.17 -0.04 1.90 1.89 2oz3D1 ARG 226 HB3 -0.12 -0.05 0.03 -0.04 1.80 1.61 2oz3D1 ARG 226 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.60 2oz3D1 ARG 226 HG3 -0.04 0.10 0.08 -0.04 1.67 1.77 2oz3D1 ARG 226 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2oz3D1 ARG 226 HD3 -0.05 -0.05 -0.06 -0.04 3.22 3.03 2oz3D1 LEU 227 H -0.17 0.72 -0.08 -0.55 8.37 8.29 2oz3D1 LEU 227 HA -0.09 -0.01 0.53 -0.75 4.35 4.03 2oz3D1 LEU 227 HB2 -0.24 -0.06 0.06 -0.04 1.64 1.36 2oz3D1 LEU 227 HB3 -0.02 0.08 0.14 -0.04 1.64 1.80 2oz3D1 LEU 227 HG 0.08 0.05 -0.26 -0.04 1.64 1.47 2oz3D1 LEU 227 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 2oz3D1 LEU 227 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.73 2oz3D1 ALA 228 H 0.02 0.64 -0.09 -0.55 8.40 8.42 2oz3D1 ALA 228 HA 0.10 0.04 0.36 -0.75 4.34 4.08 2oz3D1 ALA 228 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 2oz3D1 ARG 229 H 0.01 0.57 -0.08 -0.55 8.46 8.41 2oz3D1 ARG 229 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2oz3D1 ARG 229 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 2oz3D1 ARG 229 HB3 -0.01 -0.00 0.13 -0.04 1.80 1.88 2oz3D1 ARG 229 HG2 -0.01 -0.06 -0.09 -0.04 1.67 1.47 2oz3D1 ARG 229 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 2oz3D1 ARG 229 HD2 0.00 0.10 0.01 -0.04 3.22 3.29 2oz3D1 ARG 229 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.08 2oz3D1 GLY 230 H 0.01 0.58 -0.13 -0.55 8.43 8.34 2oz3D1 GLY 230 HA2 0.03 -0.05 0.51 -0.51 4.01 3.99 2oz3D1 GLY 230 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 2oz3D1 ALA 231 H 0.10 0.60 -0.21 -0.55 8.40 8.34 2oz3D1 ALA 231 HA 0.28 0.00 0.38 -0.75 4.34 4.24 2oz3D1 ALA 231 HB3 0.20 0.02 0.04 -0.04 1.41 1.62 2oz3D1 ARG 232 H 0.04 0.33 -0.52 -0.55 8.46 7.75 2oz3D1 ARG 232 HA 0.02 0.10 0.35 -0.75 4.34 4.06 2oz3D1 ARG 232 HB2 0.01 0.02 0.10 -0.04 1.90 1.98 2oz3D1 ARG 232 HB3 0.01 0.15 0.19 -0.04 1.80 2.11 2oz3D1 ARG 232 HG2 -0.04 -0.03 -0.12 -0.04 1.67 1.45 2oz3D1 ARG 232 HG3 -0.02 -0.05 -0.06 -0.04 1.67 1.50 2oz3D1 ARG 232 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.19 2oz3D1 ARG 232 HD3 -0.00 0.22 0.18 -0.04 3.22 3.57 2oz3D1 GLU 233 H -0.11 0.27 -0.16 -0.55 8.60 8.05 2oz3D1 GLU 233 HA -0.13 0.08 0.47 -0.75 4.29 3.95 2oz3D1 GLU 233 HB2 -0.24 -0.05 0.13 -0.04 2.09 1.89 2oz3D1 GLU 233 HB3 -0.19 -0.02 0.11 -0.04 1.99 1.86 2oz3D1 GLU 233 HG2 -0.57 0.17 0.03 -0.04 2.34 1.92 2oz3D1 GLU 233 HG3 -1.31 0.06 -0.32 -0.04 2.34 0.72 2oz3D1 TYR 234 H -0.05 0.25 -0.45 -0.55 8.29 7.48 2oz3D1 TYR 234 HA 0.01 0.15 0.79 -0.75 4.56 4.76 2oz3D1 TYR 234 HB2 0.00 0.05 0.00 -0.04 3.06 3.07 2oz3D1 TYR 234 HB3 -0.00 0.08 0.08 -0.04 2.98 3.10 2oz3D1 TYR 234 HD2 0.03 0.06 -0.03 -0.04 7.15 7.16 2oz3D1 TYR 234 HE2 0.03 -0.05 -0.04 -0.04 6.85 6.75 2oz3D1 GLY 235 H 0.02 0.34 -0.31 -0.55 8.43 7.92 2oz3D1 GLY 235 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 2oz3D1 GLY 235 HA3 0.02 0.01 0.15 -0.51 4.01 3.68 2oz3D1 LEU 236 H 0.03 0.19 -0.23 -0.55 8.37 7.82 2oz3D1 LEU 236 HA -0.10 0.08 0.47 -0.75 4.35 4.05 2oz3D1 LEU 236 HB2 -0.00 -0.00 -0.01 -0.04 1.64 1.58 2oz3D1 LEU 236 HB3 0.03 -0.07 -0.10 -0.04 1.64 1.47 2oz3D1 LEU 236 HG -0.10 0.03 -0.03 -0.04 1.64 1.50 2oz3D1 LEU 236 HD13 -0.31 0.01 -0.35 -0.04 0.93 0.23 2oz3D1 LEU 236 HD23 0.16 -0.02 -0.23 -0.04 0.89 0.76 2oz3D1 LYS 237 H -0.23 0.65 0.29 -0.55 8.42 8.58 2oz3D1 LYS 237 HA -0.16 0.12 0.35 -0.75 4.32 3.88 2oz3D1 LYS 237 HB2 -0.45 -0.01 0.15 -0.04 1.87 1.52 2oz3D1 LYS 237 HB3 -0.60 -0.07 0.11 -0.04 1.79 1.19 2oz3D1 LYS 237 HG2 -0.19 -0.02 -0.25 -0.04 1.46 0.96 2oz3D1 LYS 237 HG3 -0.45 0.04 0.01 -0.04 1.46 1.03 2oz3D1 LYS 237 HD2 -2.05 0.02 -0.01 -0.04 1.69 -0.39 2oz3D1 LYS 237 HD3 -1.25 -0.08 -0.10 -0.04 1.68 0.22 2oz3D1 LYS 237 HE2 -2.65 -0.05 -0.09 -0.04 2.99 0.16 2oz3D1 LYS 237 HE3 -0.42 -0.02 -0.10 -0.04 2.99 2.41 2oz3D1 TRP 238 H -0.26 0.22 0.04 -0.55 7.97 7.42 2oz3D1 TRP 238 HA -0.04 0.18 0.43 -0.75 4.62 4.44 2oz3D1 TRP 238 HB2 -0.03 0.02 -0.00 -0.04 3.23 3.17 2oz3D1 TRP 238 HB3 -0.12 0.09 -0.32 -0.04 3.23 2.84 2oz3D1 TRP 238 HD1 0.03 -0.01 -0.71 -0.04 7.22 6.49 2oz3D1 TRP 238 HE1 0.02 -0.10 -0.24 -0.04 10.20 9.84 2oz3D1 TRP 238 HE3 -0.24 0.10 -0.21 -0.04 7.59 7.20 2oz3D1 TRP 238 HZ2 -0.15 -0.07 -0.21 -0.04 7.44 6.97 2oz3D1 TRP 238 HZ3 -0.12 0.02 -0.16 -0.04 7.13 6.83 2oz3D1 TRP 238 HH2 0.07 -0.02 -0.21 -0.04 7.19 6.99 2oz3D1 ILE 239 H 0.27 0.24 0.08 -0.55 8.25 8.29 2oz3D1 ILE 239 HA 0.33 0.34 0.90 -0.75 4.18 5.00 2oz3D1 ILE 239 HB 0.22 0.07 0.01 -0.04 1.89 2.15 2oz3D1 ILE 239 HG12 0.17 -0.15 -0.26 -0.04 1.49 1.21 2oz3D1 ILE 239 HG13 0.22 0.06 -0.10 -0.04 1.21 1.34 2oz3D1 ILE 239 HG23 0.15 -0.00 0.05 -0.04 0.93 1.09 2oz3D1 ILE 239 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 2oz3D1 GLU 240 H 0.36 0.75 0.23 -0.55 8.60 9.39 2oz3D1 GLU 240 HA 0.17 0.18 0.83 -0.75 4.29 4.71 2oz3D1 GLU 240 HB2 0.52 0.05 -0.14 -0.04 2.09 2.48 2oz3D1 GLU 240 HB3 0.44 0.21 0.20 -0.04 1.99 2.80 2oz3D1 GLU 240 HG2 0.25 -0.16 -0.23 -0.04 2.34 2.16 2oz3D1 GLU 240 HG3 0.14 -0.06 -0.15 -0.04 2.34 2.22 2oz3D1 GLU 241 H 0.13 0.71 0.33 -0.55 8.60 9.24 2oz3D1 GLU 241 HA 0.24 0.03 0.43 -0.75 4.29 4.24 2oz3D1 GLU 241 HB2 0.14 -0.04 -0.20 -0.04 2.09 1.94 2oz3D1 GLU 241 HB3 0.09 -0.01 0.19 -0.04 1.99 2.22 2oz3D1 GLU 241 HG2 0.08 0.12 0.10 -0.04 2.34 2.60 2oz3D1 GLU 241 HG3 0.02 -0.15 0.10 -0.04 2.34 2.27 2oz3D1 ALA 242 H 0.22 0.17 -0.15 -0.55 8.40 8.09 2oz3D1 ALA 242 HA 0.07 0.11 0.37 -0.75 4.34 4.14 2oz3D1 ALA 242 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.33 2oz3D1 LEU 243 H -0.11 0.03 -0.22 -0.55 8.37 7.52 2oz3D1 LEU 243 HA -0.15 0.32 0.66 -0.75 4.35 4.42 2oz3D1 LEU 243 HB2 -1.06 0.04 -0.10 -0.04 1.64 0.48 2oz3D1 LEU 243 HB3 -0.31 -0.01 0.01 -0.04 1.64 1.29 2oz3D1 LEU 243 HG -0.58 -0.03 -0.24 -0.04 1.64 0.75 2oz3D1 LEU 243 HD13 -0.43 0.02 -0.27 -0.04 0.93 0.21 2oz3D1 LEU 243 HD23 -0.14 0.02 -0.54 -0.04 0.89 0.20 2oz3D1 PRO 244 HA -0.12 0.17 0.58 -0.51 4.44 4.56 2oz3D1 PRO 244 HB2 -0.07 -0.14 0.04 -0.04 2.28 2.08 2oz3D1 PRO 244 HB3 -0.10 0.03 0.09 -0.04 2.02 2.01 2oz3D1 PRO 244 HG2 -0.08 -0.01 0.08 -0.04 2.03 1.98 2oz3D1 PRO 244 HG3 -0.11 0.13 0.06 -0.04 2.03 2.08 2oz3D1 PRO 244 HD2 -0.11 -0.03 0.20 -0.04 3.68 3.70 2oz3D1 PRO 244 HD3 -0.10 0.40 0.16 -0.04 3.65 4.07 2oz3D1 PRO 245 HA -0.04 0.13 0.13 -0.51 4.44 4.16 2oz3D1 PRO 245 HB2 -0.15 0.10 -0.06 -0.04 2.28 2.13 2oz3D1 PRO 245 HB3 -0.08 -0.07 0.00 -0.04 2.02 1.83 2oz3D1 PRO 245 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 2oz3D1 PRO 245 HG3 -0.13 0.06 0.09 -0.04 2.03 2.01 2oz3D1 PRO 245 HD2 -0.15 0.07 0.19 -0.04 3.68 3.75 2oz3D1 PRO 245 HD3 -0.17 0.21 0.22 -0.04 3.65 3.87 2oz3D1 ASP 246 H -0.12 0.09 -0.26 -0.55 8.40 7.56 2oz3D1 ASP 246 HA -0.28 0.15 0.56 -0.75 4.63 4.31 2oz3D1 ASP 246 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.65 2oz3D1 ASP 246 HB3 0.10 -0.01 0.05 -0.04 2.70 2.80 2oz3D1 ASP 247 H -0.07 0.50 -0.45 -0.55 8.40 7.83 2oz3D1 ASP 247 HA 0.36 0.08 0.68 -0.75 4.63 4.99 2oz3D1 ASP 247 HB2 0.03 0.00 0.05 -0.04 2.71 2.76 2oz3D1 ASP 247 HB3 -0.06 0.15 0.15 -0.04 2.70 2.89 2oz3D1 TYR 248 H -0.35 0.46 -0.19 -0.55 8.29 7.66 2oz3D1 TYR 248 HA -0.06 0.15 0.45 -0.75 4.56 4.34 2oz3D1 TYR 248 HB2 -1.19 -0.09 0.08 -0.04 3.06 1.82 2oz3D1 TYR 248 HB3 -0.46 0.09 -0.01 -0.04 2.98 2.56 2oz3D1 TYR 248 HD2 -0.46 0.01 0.07 -0.04 7.15 6.74 2oz3D1 TYR 248 HE2 -0.18 0.02 0.07 -0.04 6.85 6.72 2oz3D1 TRP 249 H 0.18 0.09 -0.10 -0.55 7.97 7.60 2oz3D1 TRP 249 HA 0.08 0.17 0.32 -0.75 4.62 4.43 2oz3D1 TRP 249 HB2 0.03 -0.06 0.02 -0.04 3.23 3.19 2oz3D1 TRP 249 HB3 0.04 0.04 0.01 -0.04 3.23 3.28 2oz3D1 TRP 249 HD1 0.03 0.04 -0.02 -0.04 7.22 7.23 2oz3D1 TRP 249 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 2oz3D1 TRP 249 HE3 0.06 -0.14 0.08 -0.04 7.59 7.55 2oz3D1 TRP 249 HZ2 0.04 0.01 0.01 -0.04 7.44 7.46 2oz3D1 TRP 249 HZ3 0.08 0.13 0.11 -0.04 7.13 7.41 2oz3D1 TRP 249 HH2 0.09 0.01 0.05 -0.04 7.19 7.30 2oz3D1 GLY 250 H 0.31 0.05 -0.23 -0.55 8.43 8.02 2oz3D1 GLY 250 HA2 0.08 0.01 0.45 -0.51 4.01 4.04 2oz3D1 GLY 250 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 2oz3D1 TYR 251 H 0.11 0.45 -0.20 -0.55 8.29 8.10 2oz3D1 TYR 251 HA 0.01 -0.03 0.49 -0.75 4.56 4.28 2oz3D1 TYR 251 HB2 -0.04 0.09 0.16 -0.04 3.06 3.23 2oz3D1 TYR 251 HB3 -0.02 0.22 0.03 -0.04 2.98 3.16 2oz3D1 TYR 251 HD2 -0.08 0.16 -0.09 -0.04 7.15 7.09 2oz3D1 TYR 251 HE2 -0.08 -0.01 -0.19 -0.04 6.85 6.53 2oz3D1 ALA 252 H 0.14 0.36 -0.19 -0.55 8.40 8.17 2oz3D1 ALA 252 HA 0.07 0.35 0.35 -0.75 4.34 4.36 2oz3D1 ALA 252 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 2oz3D1 GLU 253 H 0.10 0.37 -0.16 -0.55 8.60 8.36 2oz3D1 GLU 253 HA 0.05 0.00 0.52 -0.75 4.29 4.11 2oz3D1 GLU 253 HB2 0.08 0.00 0.12 -0.04 2.09 2.25 2oz3D1 GLU 253 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 2oz3D1 GLU 253 HG2 0.04 -0.10 -0.02 -0.04 2.34 2.22 2oz3D1 GLU 253 HG3 0.03 0.01 -0.06 -0.04 2.34 2.27 2oz3D1 LEU 254 H 0.05 0.53 -0.17 -0.55 8.37 8.24 2oz3D1 LEU 254 HA 0.03 -0.03 0.43 -0.75 4.35 4.03 2oz3D1 LEU 254 HB2 -0.02 -0.11 0.07 -0.04 1.64 1.54 2oz3D1 LEU 254 HB3 0.04 0.18 0.16 -0.04 1.64 1.98 2oz3D1 LEU 254 HG 0.06 0.13 -0.23 -0.04 1.64 1.56 2oz3D1 LEU 254 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 2oz3D1 LEU 254 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2oz3D1 ARG 255 H 0.08 0.59 -0.06 -0.55 8.46 8.51 2oz3D1 ARG 255 HA 0.05 0.06 0.56 -0.75 4.34 4.25 2oz3D1 ARG 255 HB2 0.06 0.16 0.08 -0.04 1.90 2.17 2oz3D1 ARG 255 HB3 0.04 0.09 0.08 -0.04 1.80 1.97 2oz3D1 ARG 255 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 2oz3D1 ARG 255 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 2oz3D1 ARG 255 HD2 0.01 -0.11 -0.27 -0.04 3.22 2.80 2oz3D1 ARG 255 HD3 0.01 0.33 -0.31 -0.04 3.22 3.22 2oz3D1 ARG 256 H 0.04 0.37 -0.17 -0.55 8.46 8.15 2oz3D1 ARG 256 HA 0.03 0.05 0.54 -0.75 4.34 4.20 2oz3D1 ARG 256 HB2 0.04 0.05 0.16 -0.04 1.90 2.10 2oz3D1 ARG 256 HB3 0.03 -0.10 0.01 -0.04 1.80 1.70 2oz3D1 ARG 256 HG2 0.03 -0.00 0.05 -0.04 1.67 1.70 2oz3D1 ARG 256 HG3 0.04 0.29 0.10 -0.04 1.67 2.06 2oz3D1 ARG 256 HD2 0.03 -0.06 0.00 -0.04 3.22 3.16 2oz3D1 ARG 256 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2oz3D1 ASN 257 H 0.03 0.29 -0.27 -0.55 8.53 8.03 2oz3D1 ASN 257 HA 0.02 -0.00 0.39 -0.75 4.76 4.42 2oz3D1 ASN 257 HB2 0.02 0.04 0.14 -0.04 2.88 3.04 2oz3D1 ASN 257 HB3 0.02 -0.10 0.02 -0.04 2.79 2.69 2oz3D1 ASN 257 HD21 0.02 -0.10 -0.05 -0.04 7.03 6.85 2oz3D1 ASN 257 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.59 2oz3D1 ALA 258 H 0.03 0.29 -0.29 -0.55 8.40 7.89 2oz3D1 ALA 258 HA 0.03 -0.08 0.31 -0.75 4.34 3.85 2oz3D1 ALA 258 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2oz3D1 PRO 259 HA 0.01 -0.03 0.59 -0.51 4.44 4.50 2oz3D1 PRO 259 HB2 0.02 0.09 -0.05 -0.04 2.28 2.30 2oz3D1 PRO 259 HB3 0.01 -0.03 0.09 -0.04 2.02 2.04 2oz3D1 PRO 259 HG2 0.03 0.20 -0.10 -0.04 2.03 2.11 2oz3D1 PRO 259 HG3 0.02 -0.05 -0.02 -0.04 2.03 1.94 2oz3D1 PRO 259 HD2 0.04 0.10 0.10 -0.04 3.68 3.88 2oz3D1 PRO 259 HD3 0.03 0.05 0.05 -0.04 3.65 3.74 2oz3D1 THR 260 H 0.01 0.01 0.15 -0.55 8.28 7.91 2oz3D1 THR 260 HA 0.01 0.11 0.31 -0.75 4.39 4.07 2oz3D1 THR 260 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 2oz3D1 THR 260 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 2oz3D1 GLY 261 H 0.01 0.14 0.11 -0.55 8.43 8.14 2oz3D1 GLY 261 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 2oz3D1 GLY 261 HA3 0.00 0.15 0.59 -0.51 4.01 4.24 2oz3D1 VAL 264 HA 0.09 0.06 0.39 -0.75 4.13 3.92 2oz3D1 VAL 264 HB 0.05 0.00 0.15 -0.04 2.12 2.29 2oz3D1 VAL 264 HG13 0.17 -0.02 -0.03 -0.04 0.97 1.05 2oz3D1 VAL 264 HG23 0.09 -0.01 -0.02 -0.04 0.95 0.97 2oz3D1 THR 265 H 0.01 0.48 0.37 -0.55 8.28 8.58 2oz3D1 THR 265 HA -0.20 0.24 1.05 -0.75 4.39 4.73 2oz3D1 THR 265 HB -0.43 0.09 0.06 -0.04 4.32 4.00 2oz3D1 THR 265 HG23 -0.94 0.02 -0.22 -0.04 1.22 0.04 2oz3D1 THR 266 H -0.17 0.68 0.33 -0.55 8.28 8.57 2oz3D1 THR 266 HA -0.09 -0.07 0.49 -0.75 4.39 3.97 2oz3D1 THR 266 HB -0.48 0.12 -0.04 -0.04 4.32 3.88 2oz3D1 THR 266 HG23 -0.66 0.04 -0.23 -0.04 1.22 0.33 2oz3D1 GLY 267 H -0.09 0.00 0.14 -0.55 8.43 7.94 2oz3D1 GLY 267 HA2 -0.10 0.11 0.12 -0.51 4.01 3.63 2oz3D1 GLY 267 HA3 0.17 0.10 0.78 -0.51 4.01 4.55 2oz3D1 GLU 268 H -0.05 0.04 0.09 -0.55 8.60 8.13 2oz3D1 GLU 268 HA 0.03 0.06 0.39 -0.75 4.29 4.02 2oz3D1 GLU 268 HB2 -0.36 -0.03 0.10 -0.04 2.09 1.76 2oz3D1 GLU 268 HB3 -0.16 0.16 0.11 -0.04 1.99 2.06 2oz3D1 GLU 268 HG2 -0.17 -0.09 0.07 -0.04 2.34 2.11 2oz3D1 GLU 268 HG3 -0.86 0.02 -0.14 -0.04 2.34 1.31 2oz3D1 HIS 269 H -0.04 0.01 -0.19 -0.55 8.41 7.64 2oz3D1 HIS 269 HA 0.13 0.21 0.84 -0.75 4.63 5.05 2oz3D1 HIS 269 HB2 -0.13 -0.00 0.10 -0.04 3.26 3.19 2oz3D1 HIS 269 HB3 -0.11 -0.01 0.19 -0.04 3.20 3.23 2oz3D1 HIS 269 HD2 -0.24 -0.00 0.00 -0.04 6.97 6.69 2oz3D1 HIS 269 HE1 -0.46 0.05 -0.02 -0.04 7.75 7.28 2oz3D1 GLU 270 H 0.06 0.50 -0.41 -0.55 8.60 8.20 2oz3D1 GLU 270 HA -0.08 0.13 0.86 -0.75 4.29 4.44 2oz3D1 GLU 270 HB2 -0.32 -0.06 -0.11 -0.04 2.09 1.56 2oz3D1 GLU 270 HB3 -0.65 0.09 0.01 -0.04 1.99 1.40 2oz3D1 GLU 270 HG2 -0.89 0.14 -0.27 -0.04 2.34 1.28 2oz3D1 GLU 270 HG3 -0.92 -0.00 -0.33 -0.04 2.34 1.04 2oz3D1 ALA 271 H -0.00 0.18 0.16 -0.55 8.40 8.19 2oz3D1 ALA 271 HA 0.25 0.15 1.04 -0.75 4.34 5.02 2oz3D1 ALA 271 HB3 0.17 0.02 0.07 -0.04 1.41 1.62 2oz3D1 THR 272 H 0.24 0.54 0.30 -0.55 8.28 8.81 2oz3D1 THR 272 HA 0.09 0.11 0.43 -0.75 4.39 4.26 2oz3D1 THR 272 HB 0.06 -0.10 0.20 -0.04 4.32 4.44 2oz3D1 THR 272 HG23 0.34 0.02 -0.05 -0.04 1.22 1.49 2oz3D1 ARG 273 H -0.46 0.15 0.16 -0.55 8.46 7.76 2oz3D1 ARG 273 HA -0.15 0.13 0.40 -0.75 4.34 3.96 2oz3D1 ARG 273 HB2 -0.44 0.10 0.00 -0.04 1.90 1.52 2oz3D1 ARG 273 HB3 -0.53 -0.01 0.06 -0.04 1.80 1.28 2oz3D1 ARG 273 HG2 -2.17 -0.12 0.09 -0.04 1.67 -0.57 2oz3D1 ARG 273 HG3 -1.55 0.06 -0.15 -0.04 1.67 -0.02 2oz3D1 ARG 273 HD2 -0.91 0.03 -0.02 -0.04 3.22 2.28 2oz3D1 ARG 273 HD3 -0.57 0.04 -0.02 -0.04 3.22 2.64 2oz3D1 TRP 274 H -0.04 0.04 -0.19 -0.55 7.97 7.23 2oz3D1 TRP 274 HA -0.01 0.12 0.40 -0.75 4.62 4.39 2oz3D1 TRP 274 HB2 0.03 0.01 0.06 -0.04 3.23 3.28 2oz3D1 TRP 274 HB3 -0.01 0.06 0.02 -0.04 3.23 3.26 2oz3D1 TRP 274 HD1 0.00 0.05 -0.02 -0.04 7.22 7.21 2oz3D1 TRP 274 HE1 0.02 0.03 -0.03 -0.04 10.20 10.18 2oz3D1 TRP 274 HE3 0.07 0.03 0.05 -0.04 7.59 7.69 2oz3D1 TRP 274 HZ2 0.05 0.03 -0.01 -0.04 7.44 7.47 2oz3D1 TRP 274 HZ3 -0.45 0.03 0.03 -0.04 7.13 6.69 2oz3D1 TRP 274 HH2 0.04 0.03 -0.00 -0.04 7.19 7.22 2oz3D1 GLY 275 H 0.22 0.13 -0.03 -0.55 8.43 8.20 2oz3D1 GLY 275 HA2 0.00 0.04 0.57 -0.51 4.01 4.10 2oz3D1 GLY 275 HA3 -0.04 0.12 0.32 -0.51 4.01 3.90 2oz3D1 PHE 276 H 0.11 0.29 -0.33 -0.55 8.34 7.87 2oz3D1 PHE 276 HA -0.05 0.14 0.59 -0.75 4.62 4.55 2oz3D1 PHE 276 HB2 -0.11 -0.01 0.01 -0.04 3.15 3.00 2oz3D1 PHE 276 HB3 -0.11 0.03 -0.04 -0.04 3.06 2.90 2oz3D1 PHE 276 HD2 -0.08 0.18 -0.15 -0.04 7.28 7.20 2oz3D1 PHE 276 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.11 2oz3D1 PHE 276 HZ -0.04 0.16 -0.01 -0.04 7.32 7.39 2oz3D1 ARG 277 H 0.02 0.31 -0.22 -0.55 8.46 8.02 2oz3D1 ARG 277 HA -0.05 0.05 0.38 -0.75 4.34 3.96 2oz3D1 ARG 277 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 2oz3D1 ARG 277 HB3 0.04 0.08 0.17 -0.04 1.80 2.05 2oz3D1 ARG 277 HG2 0.00 -0.00 0.08 -0.04 1.67 1.71 2oz3D1 ARG 277 HG3 0.03 0.00 0.06 -0.04 1.67 1.73 2oz3D1 ARG 277 HD2 0.07 -0.03 0.01 -0.04 3.22 3.22 2oz3D1 ARG 277 HD3 0.12 -0.02 0.03 -0.04 3.22 3.31 2oz3D1 LEU 279 HA -0.02 -0.12 0.30 -0.75 4.35 3.75 2oz3D1 LEU 279 HB2 -0.05 0.07 0.05 -0.04 1.64 1.66 2oz3D1 LEU 279 HB3 -0.08 -0.01 -0.13 -0.04 1.64 1.38 2oz3D1 LEU 279 HG -0.11 0.14 0.03 -0.04 1.64 1.67 2oz3D1 LEU 279 HD13 -0.31 -0.04 -0.15 -0.04 0.93 0.39 2oz3D1 LEU 279 HD23 -0.18 -0.02 -0.04 -0.04 0.89 0.61 2oz3D1 LEU 280 H -0.13 0.44 -0.83 -0.55 8.37 7.30 2oz3D1 LEU 280 HA -0.17 0.07 0.38 -0.75 4.35 3.87 2oz3D1 LEU 280 HB2 -0.48 -0.01 0.08 -0.04 1.64 1.18 2oz3D1 LEU 280 HB3 -0.88 -0.02 -0.03 -0.04 1.64 0.67 2oz3D1 LEU 280 HG -0.08 0.07 -0.05 -0.04 1.64 1.53 2oz3D1 LEU 280 HD13 -0.13 -0.03 -0.19 -0.04 0.93 0.54 2oz3D1 LEU 280 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 2oz3D1 GLU 281 H -0.16 0.60 0.22 -0.55 8.60 8.72 2oz3D1 GLU 281 HA -0.00 0.07 0.19 -0.75 4.29 3.80 2oz3D1 GLU 281 HB2 -0.06 0.12 0.12 -0.04 2.09 2.23 2oz3D1 GLU 281 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.94 2oz3D1 GLU 281 HG2 0.17 -0.01 0.00 -0.04 2.34 2.47 2oz3D1 GLU 281 HG3 0.01 0.07 0.06 -0.04 2.34 2.43 2oz3D1 GLY 283 HA2 -0.02 0.10 0.18 -0.51 4.01 3.76 2oz3D1 GLY 283 HA3 0.00 -0.10 0.31 -0.51 4.01 3.71 2oz3D1 CYS 284 H -0.04 0.66 0.23 -0.55 8.50 8.79 2oz3D1 CYS 284 HA 0.06 -0.10 0.06 -0.75 4.58 3.85 2oz3D1 CYS 284 HB2 -0.08 0.12 0.12 -0.04 2.97 3.09 2oz3D1 CYS 284 HB3 -0.08 -0.18 -0.01 -0.04 2.97 2.66 2oz3D1 CYS 285 H -0.05 0.29 -0.19 -0.55 8.50 8.00 2oz3D1 CYS 285 HA -0.03 0.18 0.69 -0.75 4.58 4.67 2oz3D1 CYS 285 HB2 -0.14 0.08 0.06 -0.04 2.97 2.93 2oz3D1 CYS 285 HB3 -0.17 -0.07 -0.39 -0.04 2.97 2.30 2oz3D1 ASP 286 H -0.07 0.75 0.33 -0.55 8.40 8.85 2oz3D1 ASP 286 HA -0.06 0.11 0.77 -0.75 4.63 4.71 2oz3D1 ASP 286 HB2 -0.09 0.08 0.09 -0.04 2.71 2.75 2oz3D1 ASP 286 HB3 -0.06 -0.07 0.04 -0.04 2.70 2.57 2oz3D1 ILE 287 H -0.19 0.25 0.18 -0.55 8.25 7.94 2oz3D1 ILE 287 HA -0.17 0.32 0.82 -0.75 4.18 4.40 2oz3D1 ILE 287 HB -0.49 -0.12 -0.01 -0.04 1.89 1.23 2oz3D1 ILE 287 HG12 -0.20 0.05 -0.07 -0.04 1.49 1.22 2oz3D1 ILE 287 HG13 -0.25 -0.04 -0.46 -0.04 1.21 0.42 2oz3D1 ILE 287 HG23 -0.27 0.02 -0.28 -0.04 0.93 0.35 2oz3D1 ILE 287 HD13 -0.50 -0.01 -0.14 -0.04 0.88 0.19 2oz3D1 ILE 288 H -0.12 0.51 0.15 -0.55 8.25 8.24 2oz3D1 ILE 288 HA -0.05 0.32 1.02 -0.75 4.18 4.72 2oz3D1 ILE 288 HB 0.10 -0.12 0.02 -0.04 1.89 1.84 2oz3D1 ILE 288 HG12 -0.10 0.13 -0.02 -0.04 1.49 1.45 2oz3D1 ILE 288 HG13 -0.17 -0.06 0.09 -0.04 1.21 1.03 2oz3D1 ILE 288 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 2oz3D1 ILE 288 HD13 -0.34 -0.02 -0.12 -0.04 0.88 0.35 2oz3D1 GLN 289 H 0.04 0.26 0.08 -0.55 8.47 8.30 2oz3D1 GLN 289 HA -0.06 0.29 0.61 -0.75 4.36 4.44 2oz3D1 GLN 289 HB2 -0.01 -0.23 -0.18 -0.04 2.15 1.68 2oz3D1 GLN 289 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.95 2oz3D1 GLN 289 HG2 -0.09 0.30 -0.23 -0.04 2.40 2.34 2oz3D1 GLN 289 HG3 -0.17 -0.01 -0.66 -0.04 2.39 1.50 2oz3D1 GLN 289 HE21 0.14 -0.03 -0.18 -0.04 6.97 6.86 2oz3D1 GLN 289 HE22 0.00 0.12 -0.17 -0.04 7.69 7.59 2oz3D1 PRO 290 HA 0.16 0.23 0.20 -0.51 4.44 4.52 2oz3D1 PRO 290 HB2 -0.15 -0.05 -0.19 -0.04 2.28 1.84 2oz3D1 PRO 290 HB3 -0.25 0.11 -0.03 -0.04 2.02 1.82 2oz3D1 PRO 290 HG2 -0.31 -0.02 -0.12 -0.04 2.03 1.54 2oz3D1 PRO 290 HG3 -0.61 0.08 -0.13 -0.04 2.03 1.33 2oz3D1 PRO 290 HD2 -0.18 0.15 -0.19 -0.04 3.68 3.43 2oz3D1 PRO 290 HD3 -0.25 0.13 -0.41 -0.04 3.65 3.07 2oz3D1 ASP 291 H 0.09 0.29 0.21 -0.55 8.40 8.44 2oz3D1 ASP 291 HA -0.14 0.30 0.92 -0.75 4.63 4.95 2oz3D1 ASP 291 HB2 -0.29 0.13 0.19 -0.04 2.71 2.69 2oz3D1 ASP 291 HB3 -0.23 -0.11 0.19 -0.04 2.70 2.50 2oz3D1 VAL 292 H -0.17 0.34 0.05 -0.55 8.24 7.91 2oz3D1 VAL 292 HA -0.16 0.08 0.27 -0.75 4.13 3.56 2oz3D1 VAL 292 HB -0.11 -0.01 -0.05 -0.04 2.12 1.91 2oz3D1 VAL 292 HG13 -0.17 0.03 -0.13 -0.04 0.97 0.66 2oz3D1 VAL 292 HG23 -0.19 0.08 -0.12 -0.04 0.95 0.68 2oz3D1 GLY 293 H -0.16 0.16 -0.14 -0.55 8.43 7.74 2oz3D1 GLY 293 HA2 0.01 0.09 0.42 -0.51 4.01 4.02 2oz3D1 GLY 293 HA3 -0.03 0.06 0.32 -0.51 4.01 3.86 2oz3D1 TRP 294 H 0.10 0.38 -0.43 -0.55 7.97 7.46 2oz3D1 TRP 294 HA 0.10 0.20 0.96 -0.75 4.62 5.12 2oz3D1 TRP 294 HB2 0.11 0.10 0.09 -0.04 3.23 3.48 2oz3D1 TRP 294 HB3 0.12 -0.03 0.09 -0.04 3.23 3.36 2oz3D1 TRP 294 HD1 0.12 0.31 -0.36 -0.04 7.22 7.25 2oz3D1 TRP 294 HE1 0.21 -0.13 0.06 -0.04 10.20 10.30 2oz3D1 TRP 294 HE3 -0.01 0.40 0.14 -0.04 7.59 8.07 2oz3D1 TRP 294 HZ2 0.58 -0.04 0.07 -0.04 7.44 8.02 2oz3D1 TRP 294 HZ3 -0.27 -0.01 -0.04 -0.04 7.13 6.76 2oz3D1 TRP 294 HH2 0.35 -0.00 0.01 -0.04 7.19 7.51 2oz3D1 CYS 295 H 0.17 0.29 0.10 -0.55 8.50 8.51 2oz3D1 CYS 295 HA 0.25 0.18 0.56 -0.75 4.58 4.82 2oz3D1 CYS 295 HB2 0.23 -0.02 0.11 -0.04 2.97 3.25 2oz3D1 CYS 295 HB3 0.17 0.05 0.10 -0.04 2.97 3.24 2oz3D1 GLY 296 H 0.19 0.10 -0.10 -0.55 8.43 8.06 2oz3D1 GLY 296 HA2 0.38 0.09 0.24 -0.51 4.01 4.20 2oz3D1 GLY 296 HA3 0.37 0.09 0.68 -0.51 4.01 4.64 2oz3D1 GLY 297 H 0.09 0.16 0.18 -0.55 8.43 8.31 2oz3D1 GLY 297 HA2 0.06 0.24 0.39 -0.51 4.01 4.19 2oz3D1 GLY 297 HA3 0.22 0.15 0.88 -0.51 4.01 4.74 2oz3D1 VAL 298 H 0.10 0.20 0.09 -0.55 8.24 8.08 2oz3D1 VAL 298 HA -0.13 0.14 0.40 -0.75 4.13 3.78 2oz3D1 VAL 298 HB -0.36 -0.03 0.09 -0.04 2.12 1.77 2oz3D1 VAL 298 HG13 -0.96 0.03 -0.18 -0.04 0.97 -0.18 2oz3D1 VAL 298 HG23 0.09 0.02 0.01 -0.04 0.95 1.02 2oz3D1 THR 299 H 0.18 0.08 -0.14 -0.55 8.28 7.86 2oz3D1 THR 299 HA 0.07 0.15 0.31 -0.75 4.39 4.16 2oz3D1 THR 299 HB -0.29 0.02 0.00 -0.04 4.32 4.01 2oz3D1 THR 299 HG23 -0.12 0.02 -0.11 -0.04 1.22 0.97 2oz3D1 GLU 300 H -0.29 0.13 -0.43 -0.55 8.60 7.46 2oz3D1 GLU 300 HA -0.60 0.10 0.55 -0.75 4.29 3.59 2oz3D1 GLU 300 HB2 -0.57 0.08 -0.01 -0.04 2.09 1.55 2oz3D1 GLU 300 HB3 -0.08 0.01 -0.19 -0.04 1.99 1.69 2oz3D1 GLU 300 HG2 0.06 0.11 0.13 -0.04 2.34 2.59 2oz3D1 GLU 300 HG3 -0.21 -0.02 -0.08 -0.04 2.34 1.99 2oz3D1 LEU 301 H -0.19 0.40 -0.34 -0.55 8.37 7.70 2oz3D1 LEU 301 HA -0.29 0.02 0.30 -0.75 4.35 3.62 2oz3D1 LEU 301 HB2 -0.37 0.03 0.03 -0.04 1.64 1.29 2oz3D1 LEU 301 HB3 -0.54 0.07 0.04 -0.04 1.64 1.17 2oz3D1 LEU 301 HG -1.26 0.07 -0.15 -0.04 1.64 0.26 2oz3D1 LEU 301 HD13 -0.43 -0.02 -0.08 -0.04 0.93 0.37 2oz3D1 LEU 301 HD23 -0.92 -0.01 -0.11 -0.04 0.89 -0.20 2oz3D1 LEU 302 H -0.05 0.38 -0.41 -0.55 8.37 7.75 2oz3D1 LEU 302 HA 0.17 0.11 0.53 -0.75 4.35 4.40 2oz3D1 LEU 302 HB2 -0.07 0.15 0.11 -0.04 1.64 1.79 2oz3D1 LEU 302 HB3 -0.06 -0.01 -0.04 -0.04 1.64 1.48 2oz3D1 LEU 302 HG 0.11 0.09 0.03 -0.04 1.64 1.83 2oz3D1 LEU 302 HD13 -0.09 -0.04 -0.06 -0.04 0.93 0.70 2oz3D1 LEU 302 HD23 -0.23 0.01 -0.00 -0.04 0.89 0.63 2oz3D1 LYS 303 H -0.19 0.25 -0.21 -0.55 8.42 7.71 2oz3D1 LYS 303 HA -0.14 0.08 0.48 -0.75 4.32 3.98 2oz3D1 LYS 303 HB2 -0.33 0.05 0.15 -0.04 1.87 1.70 2oz3D1 LYS 303 HB3 -0.27 -0.03 0.03 -0.04 1.79 1.48 2oz3D1 LYS 303 HG2 -0.19 0.01 0.02 -0.04 1.46 1.26 2oz3D1 LYS 303 HG3 -0.24 0.10 0.09 -0.04 1.46 1.37 2oz3D1 LYS 303 HD2 -0.53 -0.04 0.02 -0.04 1.69 1.10 2oz3D1 LYS 303 HD3 -0.37 -0.03 0.02 -0.04 1.68 1.25 2oz3D1 LYS 303 HE2 -0.25 -0.02 -0.02 -0.04 2.99 2.66 2oz3D1 LYS 303 HE3 -0.17 0.01 -0.01 -0.04 2.99 2.78 2oz3D1 ILE 304 H -0.23 0.63 -0.05 -0.55 8.25 8.05 2oz3D1 ILE 304 HA -0.19 0.03 0.48 -0.75 4.18 3.74 2oz3D1 ILE 304 HB -0.33 0.01 0.05 -0.04 1.89 1.58 2oz3D1 ILE 304 HG12 -0.11 0.05 -0.25 -0.04 1.49 1.15 2oz3D1 ILE 304 HG13 -0.22 -0.04 -0.13 -0.04 1.21 0.77 2oz3D1 ILE 304 HG23 -0.74 0.01 -0.21 -0.04 0.93 -0.05 2oz3D1 ILE 304 HD13 -0.16 -0.06 -0.31 -0.04 0.88 0.32 2oz3D1 SER 305 H -0.11 0.50 -0.37 -0.55 8.46 7.93 2oz3D1 SER 305 HA -0.11 0.06 0.35 -0.75 4.49 4.04 2oz3D1 SER 305 HB2 0.06 -0.03 0.04 -0.04 3.95 3.98 2oz3D1 SER 305 HB3 0.09 0.09 0.17 -0.04 3.93 4.24 2oz3D1 ALA 306 H -0.07 0.48 -0.15 -0.55 8.40 8.12 2oz3D1 ALA 306 HA -0.05 0.06 0.60 -0.75 4.34 4.19 2oz3D1 ALA 306 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 2oz3D1 LEU 307 H -0.08 0.49 -0.18 -0.55 8.37 8.06 2oz3D1 LEU 307 HA 0.01 -0.00 0.53 -0.75 4.35 4.13 2oz3D1 LEU 307 HB2 -0.08 0.04 0.14 -0.04 1.64 1.70 2oz3D1 LEU 307 HB3 -0.06 0.21 0.12 -0.04 1.64 1.87 2oz3D1 LEU 307 HG 0.06 0.04 -0.20 -0.04 1.64 1.50 2oz3D1 LEU 307 HD13 0.05 -0.03 0.01 -0.04 0.93 0.93 2oz3D1 LEU 307 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.65 2oz3D1 ALA 308 H -0.06 0.46 -0.16 -0.55 8.40 8.09 2oz3D1 ALA 308 HA 0.02 0.02 0.29 -0.75 4.34 3.92 2oz3D1 ALA 308 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.32 2oz3D1 ASP 309 H -0.03 0.34 -0.39 -0.55 8.40 7.76 2oz3D1 ASP 309 HA -0.03 0.06 0.52 -0.75 4.63 4.42 2oz3D1 ASP 309 HB2 -0.04 0.14 0.23 -0.04 2.71 3.00 2oz3D1 ASP 309 HB3 -0.04 -0.06 -0.02 -0.04 2.70 2.54 2oz3D1 ALA 310 H -0.02 0.48 -0.10 -0.55 8.40 8.22 2oz3D1 ALA 310 HA -0.07 0.00 0.54 -0.75 4.34 4.06 2oz3D1 ALA 310 HB3 -0.08 0.01 0.13 -0.04 1.41 1.42 2oz3D1 HIS 311 H 0.09 0.31 -0.31 -0.55 8.41 7.95 2oz3D1 HIS 311 HA -0.03 0.10 0.71 -0.75 4.63 4.66 2oz3D1 HIS 311 HB2 -0.04 -0.01 0.04 -0.04 3.26 3.22 2oz3D1 HIS 311 HB3 -0.03 0.05 0.09 -0.04 3.20 3.26 2oz3D1 HIS 311 HD2 -0.02 0.07 -0.06 -0.04 6.97 6.91 2oz3D1 HIS 311 HE1 -0.02 -0.10 -0.07 -0.04 7.75 7.52 2oz3D1 ASN 312 H -0.00 0.26 -0.60 -0.55 8.53 7.64 2oz3D1 ASN 312 HA -0.01 0.03 0.30 -0.75 4.76 4.33 2oz3D1 ASN 312 HB2 0.00 0.10 0.02 -0.04 2.88 2.96 2oz3D1 ASN 312 HB3 -0.01 -0.07 0.19 -0.04 2.79 2.86 2oz3D1 ASN 312 HD21 -0.03 -0.07 -0.06 -0.04 7.03 6.83 2oz3D1 ASN 312 HD22 -0.02 0.04 -0.25 -0.04 7.74 7.47 2oz3D1 ALA 313 H 0.01 0.55 -0.13 -0.55 8.40 8.29 2oz3D1 ALA 313 HA -0.03 0.17 0.79 -0.75 4.34 4.52 2oz3D1 ALA 313 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 2oz3D1 LEU 314 H -0.08 0.27 0.24 -0.55 8.37 8.24 2oz3D1 LEU 314 HA -0.11 0.17 0.73 -0.75 4.35 4.38 2oz3D1 LEU 314 HB2 -0.16 -0.04 0.13 -0.04 1.64 1.53 2oz3D1 LEU 314 HB3 -0.22 0.04 -0.00 -0.04 1.64 1.42 2oz3D1 LEU 314 HG -0.07 0.03 0.06 -0.04 1.64 1.63 2oz3D1 LEU 314 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 2oz3D1 LEU 314 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.70 2oz3D1 VAL 315 H -0.12 0.61 0.25 -0.55 8.24 8.42 2oz3D1 VAL 315 HA -0.15 0.26 0.81 -0.75 4.13 4.30 2oz3D1 VAL 315 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 2oz3D1 VAL 315 HG13 -0.18 -0.04 -0.17 -0.04 0.97 0.54 2oz3D1 VAL 315 HG23 -0.13 0.00 -0.12 -0.04 0.95 0.67 2oz3D1 VAL 316 H -0.13 0.46 -0.03 -0.55 8.24 7.98 2oz3D1 VAL 316 HA -0.07 0.24 0.83 -0.75 4.13 4.37 2oz3D1 VAL 316 HB -0.01 -0.07 0.03 -0.04 2.12 2.03 2oz3D1 VAL 316 HG13 0.38 0.05 -0.15 -0.04 0.97 1.20 2oz3D1 VAL 316 HG23 -0.35 0.02 -0.20 -0.04 0.95 0.38 2oz3D1 PRO 317 HA -0.06 0.04 0.18 -0.51 4.44 4.10 2oz3D1 PRO 317 HB2 -0.06 -0.10 -0.12 -0.04 2.28 1.95 2oz3D1 PRO 317 HB3 -0.15 -0.00 0.00 -0.04 2.02 1.83 2oz3D1 PRO 317 HG2 -0.07 0.00 -0.02 -0.04 2.03 1.90 2oz3D1 PRO 317 HG3 -0.16 0.03 -0.08 -0.04 2.03 1.77 2oz3D1 PRO 317 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 2oz3D1 PRO 317 HD3 -0.06 0.36 -0.25 -0.04 3.65 3.65 2oz3D1 HIS 318 H 0.04 0.47 -0.22 -0.55 8.41 8.16 2oz3D1 HIS 318 HA 0.01 0.05 0.54 -0.75 4.63 4.47 2oz3D1 HIS 318 HB2 -0.07 0.12 -0.03 -0.04 3.26 3.25 2oz3D1 HIS 318 HB3 -0.23 -0.16 -0.00 -0.04 3.20 2.77 2oz3D1 HIS 318 HD2 0.02 0.02 -0.01 -0.04 6.97 6.96 2oz3D1 HIS 318 HE1 -0.72 -0.05 -0.01 -0.04 7.75 6.92 2oz3D1 GLY 319 H -0.09 0.16 0.12 -0.55 8.43 8.07 2oz3D1 GLY 319 HA2 -0.08 0.04 0.36 -0.51 4.01 3.83 2oz3D1 GLY 319 HA3 -0.13 0.02 0.33 -0.51 4.01 3.72 2oz3D1 SER 320 H -0.22 0.13 0.11 -0.55 8.46 7.94 2oz3D1 SER 320 HA -0.02 0.24 0.63 -0.75 4.49 4.58 2oz3D1 SER 320 HB2 -0.01 -0.11 0.24 -0.04 3.95 4.03 2oz3D1 SER 320 HB3 0.02 0.02 0.21 -0.04 3.93 4.15 2oz3D1 SER 321 H -0.48 0.19 -0.02 -0.55 8.46 7.60 2oz3D1 SER 321 HA -0.69 0.19 0.35 -0.75 4.49 3.58 2oz3D1 SER 321 HB2 -1.66 0.12 -0.06 -0.04 3.95 2.30 2oz3D1 SER 321 HB3 -1.12 -0.02 0.08 -0.04 3.93 2.83 2oz3D1 VAL 322 H -0.68 0.21 0.25 -0.55 8.24 7.47 2oz3D1 VAL 322 HA -0.21 0.11 0.41 -0.75 4.13 3.68 2oz3D1 VAL 322 HB 0.20 0.06 0.12 -0.04 2.12 2.47 2oz3D1 VAL 322 HG13 0.11 0.05 0.07 -0.04 0.97 1.16 2oz3D1 VAL 322 HG23 -0.70 -0.01 0.06 -0.04 0.95 0.26 2oz3D1 TYR 323 H -0.88 0.24 -0.00 -0.55 8.29 7.10 2oz3D1 TYR 323 HA -0.51 0.05 0.49 -0.75 4.56 3.84 2oz3D1 TYR 323 HB2 -0.29 0.14 0.11 -0.04 3.06 2.98 2oz3D1 TYR 323 HB3 -0.38 -0.08 0.08 -0.04 2.98 2.56 2oz3D1 TYR 323 HD2 -1.24 0.07 0.10 -0.04 7.15 6.04 2oz3D1 TYR 323 HE2 -0.16 0.06 0.11 -0.04 6.85 6.81 2oz3D1 SER 324 H -0.29 0.24 -0.61 -0.55 8.46 7.25 2oz3D1 SER 324 HA -0.03 0.10 0.71 -0.75 4.49 4.53 2oz3D1 SER 324 HB2 -0.31 0.17 0.00 -0.04 3.95 3.77 2oz3D1 SER 324 HB3 -0.02 0.12 -0.10 -0.04 3.93 3.89 2oz3D1 TYR 325 H -0.29 0.32 -0.03 -0.55 8.29 7.74 2oz3D1 TYR 325 HA 0.05 0.07 0.11 -0.75 4.56 4.04 2oz3D1 TYR 325 HB2 -0.05 0.00 0.04 -0.04 3.06 3.01 2oz3D1 TYR 325 HB3 0.00 0.04 -0.06 -0.04 2.98 2.92 2oz3D1 TYR 325 HD2 0.11 -0.01 -0.12 -0.04 7.15 7.08 2oz3D1 TYR 325 HE2 0.18 0.09 -0.07 -0.04 6.85 7.01 2oz3D1 HIS 326 H 0.30 0.46 -0.09 -0.55 8.41 8.54 2oz3D1 HIS 326 HA 0.14 0.08 0.43 -0.75 4.63 4.53 2oz3D1 HIS 326 HB2 0.39 0.13 0.07 -0.04 3.26 3.80 2oz3D1 HIS 326 HB3 0.11 -0.08 -0.15 -0.04 3.20 3.04 2oz3D1 HIS 326 HD2 0.39 0.06 0.11 -0.04 6.97 7.49 2oz3D1 HIS 326 HE1 0.19 0.07 -0.05 -0.04 7.75 7.92 2oz3D1 PHE 327 H 0.34 0.16 -0.44 -0.55 8.34 7.84 2oz3D1 PHE 327 HA -0.02 0.07 0.50 -0.75 4.62 4.42 2oz3D1 PHE 327 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 2oz3D1 PHE 327 HB3 -0.02 0.10 0.09 -0.04 3.06 3.19 2oz3D1 PHE 327 HD2 -0.12 -0.00 -0.18 -0.04 7.28 6.94 2oz3D1 PHE 327 HE2 -0.18 0.05 -0.09 -0.04 7.38 7.11 2oz3D1 PHE 327 HZ -0.16 0.03 -0.45 -0.04 7.32 6.69 2oz3D1 VAL 328 H 0.18 0.49 -0.04 -0.55 8.24 8.32 2oz3D1 VAL 328 HA 0.08 0.04 0.30 -0.75 4.13 3.80 2oz3D1 VAL 328 HB 0.00 0.14 0.10 -0.04 2.12 2.33 2oz3D1 VAL 328 HG13 0.10 0.04 0.02 -0.04 0.97 1.09 2oz3D1 VAL 328 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 2oz3D1 ALA 329 H 0.01 0.34 -0.30 -0.55 8.40 7.90 2oz3D1 ALA 329 HA -0.08 0.06 0.53 -0.75 4.34 4.09 2oz3D1 ALA 329 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 2oz3D1 THR 330 H -0.11 0.47 -0.38 -0.55 8.28 7.71 2oz3D1 THR 330 HA -0.09 0.17 0.38 -0.75 4.39 4.11 2oz3D1 THR 330 HB -0.16 0.15 0.02 -0.04 4.32 4.29 2oz3D1 THR 330 HG23 -0.06 -0.04 -0.19 -0.04 1.22 0.90 2oz3D1 ARG 331 H -0.09 0.30 -0.32 -0.55 8.46 7.79 2oz3D1 ARG 331 HA -0.11 0.12 0.87 -0.75 4.34 4.47 2oz3D1 ARG 331 HB2 -0.03 0.09 0.05 -0.04 1.90 1.97 2oz3D1 ARG 331 HB3 -0.05 -0.12 -0.05 -0.04 1.80 1.55 2oz3D1 ARG 331 HG2 -0.26 0.16 -0.14 -0.04 1.67 1.39 2oz3D1 ARG 331 HG3 0.13 -0.05 -0.13 -0.04 1.67 1.58 2oz3D1 ARG 331 HD2 -0.14 -0.08 -0.09 -0.04 3.22 2.87 2oz3D1 ARG 331 HD3 -0.10 -0.04 -0.05 -0.04 3.22 2.98 2oz3D1 GLN 332 H -0.06 0.16 0.16 -0.55 8.47 8.18 2oz3D1 GLN 332 HA -0.04 0.16 0.54 -0.75 4.36 4.27 2oz3D1 GLN 332 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.14 2oz3D1 GLN 332 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 2oz3D1 GLN 332 HG2 -0.05 0.05 0.04 -0.04 2.40 2.39 2oz3D1 GLN 332 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 2oz3D1 GLN 332 HE21 -0.03 0.02 0.03 -0.04 6.97 6.95 2oz3D1 GLN 332 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 2oz3D1 ASN 333 H -0.06 0.03 -0.11 -0.55 8.53 7.84 2oz3D1 ASN 333 HA -0.06 0.21 0.67 -0.75 4.76 4.82 2oz3D1 ASN 333 HB2 -0.07 0.13 0.17 -0.04 2.88 3.07 2oz3D1 ASN 333 HB3 -0.05 -0.01 0.01 -0.04 2.79 2.69 2oz3D1 ASN 333 HD21 -0.05 0.04 0.01 -0.04 7.03 6.98 2oz3D1 ASN 333 HD22 -0.05 0.16 -0.18 -0.04 7.74 7.63 2oz3D1 SER 334 H -0.07 0.27 -0.77 -0.55 8.46 7.34 2oz3D1 SER 334 HA -0.21 0.20 0.80 -0.75 4.49 4.54 2oz3D1 SER 334 HB2 -0.05 0.09 0.25 -0.04 3.95 4.19 2oz3D1 SER 334 HB3 -0.09 0.02 0.23 -0.04 3.93 4.04 2oz3D1 PRO 335 HA -0.01 0.12 0.41 -0.51 4.44 4.45 2oz3D1 PRO 335 HB2 0.18 -0.02 0.02 -0.04 2.28 2.43 2oz3D1 PRO 335 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2oz3D1 PRO 335 HG2 -0.14 0.01 -0.06 -0.04 2.03 1.80 2oz3D1 PRO 335 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 2oz3D1 PRO 335 HD2 -0.44 0.11 -0.00 -0.04 3.68 3.31 2oz3D1 PRO 335 HD3 -0.15 0.11 -0.24 -0.04 3.65 3.33 2oz3D1 PHE 336 H -0.43 0.19 -0.24 -0.55 8.34 7.30 2oz3D1 PHE 336 HA -0.02 0.13 0.53 -0.75 4.62 4.50 2oz3D1 PHE 336 HB2 0.24 -0.02 0.01 -0.04 3.15 3.34 2oz3D1 PHE 336 HB3 0.18 0.06 -0.06 -0.04 3.06 3.20 2oz3D1 PHE 336 HD2 0.46 0.01 -0.34 -0.04 7.28 7.37 2oz3D1 PHE 336 HE2 0.41 -0.01 -0.15 -0.04 7.38 7.59 2oz3D1 PHE 336 HZ 0.17 0.03 -0.13 -0.04 7.32 7.36 2oz3D1 ALA 337 H 0.09 0.64 0.39 -0.55 8.40 8.97 2oz3D1 ALA 337 HA 0.11 0.17 0.87 -0.75 4.34 4.74 2oz3D1 ALA 337 HB3 -0.38 0.00 -0.12 -0.04 1.41 0.87 2oz3D1 GLU 338 H 0.11 0.19 0.11 -0.55 8.60 8.46 2oz3D1 GLU 338 HA -0.71 0.21 0.83 -0.75 4.29 3.87 2oz3D1 GLU 338 HB2 0.10 0.11 -0.01 -0.04 2.09 2.25 2oz3D1 GLU 338 HB3 0.07 -0.10 0.16 -0.04 1.99 2.08 2oz3D1 GLU 338 HG2 -0.02 -0.07 -0.34 -0.04 2.34 1.87 2oz3D1 GLU 338 HG3 -0.15 0.07 -0.11 -0.04 2.34 2.11 2oz3D1 PHE 339 H 0.06 0.79 0.34 -0.55 8.34 8.97 2oz3D1 PHE 339 HA 0.11 0.06 0.78 -0.75 4.62 4.81 2oz3D1 PHE 339 HB2 -0.05 0.02 -0.02 -0.04 3.15 3.05 2oz3D1 PHE 339 HB3 0.00 0.03 0.14 -0.04 3.06 3.20 2oz3D1 PHE 339 HD2 -0.02 -0.06 0.01 -0.04 7.28 7.16 2oz3D1 PHE 339 HE2 0.07 -0.10 0.02 -0.04 7.38 7.33 2oz3D1 PHE 339 HZ 0.05 0.12 -0.07 -0.04 7.32 7.38 2oz3D1 LEU 340 H -0.22 0.10 0.01 -0.55 8.37 7.71 2oz3D1 LEU 340 HA -0.03 0.21 0.65 -0.75 4.35 4.43 2oz3D1 LEU 340 HB2 -0.09 -0.06 0.12 -0.04 1.64 1.57 2oz3D1 LEU 340 HB3 0.01 0.07 0.09 -0.04 1.64 1.76 2oz3D1 LEU 340 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 2oz3D1 LEU 340 HD13 0.33 0.03 0.03 -0.04 0.93 1.27 2oz3D1 LEU 340 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2oz3D1 ALA 343 HA 0.04 0.02 0.29 -0.75 4.34 3.93 2oz3D1 ALA 343 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 2oz3D1 PRO 344 HA -1.11 -0.09 0.40 -0.51 4.44 3.13 2oz3D1 PRO 344 HB2 -0.08 0.05 0.04 -0.04 2.28 2.24 2oz3D1 PRO 344 HB3 -0.20 0.07 -0.04 -0.04 2.02 1.82 2oz3D1 PRO 344 HG2 -0.08 0.06 0.05 -0.04 2.03 2.02 2oz3D1 PRO 344 HG3 -0.23 -0.04 0.04 -0.04 2.03 1.77 2oz3D1 PRO 344 HD2 -0.05 0.12 0.17 -0.04 3.68 3.88 2oz3D1 PRO 344 HD3 -0.08 0.21 0.18 -0.04 3.65 3.92 2oz3D1 LYS 345 H 0.04 0.06 -0.30 -0.55 8.42 7.66 2oz3D1 LYS 345 HA 0.12 0.21 0.89 -0.75 4.32 4.79 2oz3D1 LYS 345 HB2 0.03 -0.04 -0.01 -0.04 1.87 1.80 2oz3D1 LYS 345 HB3 0.03 0.06 0.11 -0.04 1.79 1.95 2oz3D1 LYS 345 HG2 0.03 0.06 -0.23 -0.04 1.46 1.28 2oz3D1 LYS 345 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 2oz3D1 LYS 345 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 2oz3D1 LYS 345 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2oz3D1 LYS 345 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2oz3D1 LYS 345 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2oz3D1 ALA 346 H 0.17 0.61 -0.06 -0.55 8.40 8.57 2oz3D1 ALA 346 HA 0.04 0.15 0.34 -0.75 4.34 4.12 2oz3D1 ALA 346 HB3 -0.37 0.03 0.08 -0.04 1.41 1.11 2oz3D1 ASP 347 H 0.03 -0.02 -0.12 -0.55 8.40 7.75 2oz3D1 ASP 347 HA 0.00 0.23 0.55 -0.75 4.63 4.66 2oz3D1 ASP 347 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 2oz3D1 ASP 347 HB3 0.01 0.08 -0.17 -0.04 2.70 2.58 2oz3D1 GLN 348 H 0.06 0.17 -0.07 -0.55 8.47 8.08 2oz3D1 GLN 348 HA 0.06 0.16 0.67 -0.75 4.36 4.49 2oz3D1 GLN 348 HB2 0.04 0.11 -0.11 -0.04 2.15 2.14 2oz3D1 GLN 348 HB3 0.03 0.08 -0.17 -0.04 2.02 1.91 2oz3D1 GLN 348 HG2 0.03 -0.10 -0.20 -0.04 2.40 2.09 2oz3D1 GLN 348 HG3 0.04 -0.02 -0.05 -0.04 2.39 2.32 2oz3D1 GLN 348 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2oz3D1 GLN 348 HE22 0.01 -0.10 -0.06 -0.04 7.69 7.50 2oz3D1 VAL 349 H 0.09 0.15 0.06 -0.55 8.24 7.98 2oz3D1 VAL 349 HA 0.28 0.09 0.55 -0.75 4.13 4.30 2oz3D1 VAL 349 HB 0.03 -0.04 0.13 -0.04 2.12 2.19 2oz3D1 VAL 349 HG13 -0.03 0.09 -0.13 -0.04 0.97 0.85 2oz3D1 VAL 349 HG23 0.17 0.01 -0.04 -0.04 0.95 1.04 2oz3D1 VAL 350 H 0.30 0.30 0.17 -0.55 8.24 8.47 2oz3D1 VAL 350 HA 0.08 0.13 0.80 -0.75 4.13 4.38 2oz3D1 VAL 350 HB 0.10 0.10 0.16 -0.04 2.12 2.44 2oz3D1 VAL 350 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 2oz3D1 VAL 350 HG23 0.01 -0.04 -0.21 -0.04 0.95 0.68 2oz3D1 PRO 351 HA 0.25 0.15 0.26 -0.51 4.44 4.59 2oz3D1 PRO 351 HB2 0.25 -0.12 -0.00 -0.04 2.28 2.36 2oz3D1 PRO 351 HB3 0.18 0.06 -0.02 -0.04 2.02 2.21 2oz3D1 PRO 351 HG2 0.16 -0.01 0.05 -0.04 2.03 2.19 2oz3D1 PRO 351 HG3 0.11 0.14 -0.01 -0.04 2.03 2.23 2oz3D1 PRO 351 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 2oz3D1 PRO 351 HD3 0.08 0.20 0.09 -0.04 3.65 3.98 2oz3D1 PHE 353 HA -0.01 0.04 0.19 -0.75 4.62 4.09 2oz3D1 PHE 353 HB2 0.02 -0.01 0.01 -0.04 3.15 3.13 2oz3D1 PHE 353 HB3 0.03 -0.09 0.06 -0.04 3.06 3.02 2oz3D1 PHE 353 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 2oz3D1 PHE 353 HE2 -0.05 0.10 -0.03 -0.04 7.38 7.36 2oz3D1 PHE 353 HZ -0.11 0.00 0.02 -0.04 7.32 7.20 2oz3D1 HIS 354 H 0.29 0.42 -1.32 -0.55 8.41 7.26 2oz3D1 HIS 354 HA 0.10 -0.08 0.50 -0.75 4.63 4.40 2oz3D1 HIS 354 HB2 0.11 0.08 0.05 -0.04 3.26 3.46 2oz3D1 HIS 354 HB3 0.09 0.06 0.11 -0.04 3.20 3.42 2oz3D1 HIS 354 HD2 0.05 -0.02 -0.17 -0.04 6.97 6.78 2oz3D1 HIS 354 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2oz3D1 PRO 355 HA -0.79 0.06 0.33 -0.51 4.44 3.53 2oz3D1 PRO 355 HB2 -0.24 -0.02 0.09 -0.04 2.28 2.08 2oz3D1 PRO 355 HB3 -0.58 0.02 0.08 -0.04 2.02 1.50 2oz3D1 PRO 355 HG2 -0.09 0.01 -0.02 -0.04 2.03 1.89 2oz3D1 PRO 355 HG3 -0.07 0.03 0.06 -0.04 2.03 2.00 2oz3D1 PRO 355 HD2 -0.05 0.09 0.12 -0.04 3.68 3.80 2oz3D1 PRO 355 HD3 0.00 0.15 0.39 -0.04 3.65 4.15 2oz3D1 GLN 356 H 0.00 0.51 0.10 -0.55 8.47 8.54 2oz3D1 GLN 356 HA -0.01 0.01 0.09 -0.75 4.36 3.70 2oz3D1 GLN 356 HB2 0.08 0.08 0.00 -0.04 2.15 2.28 2oz3D1 GLN 356 HB3 0.05 -0.07 0.03 -0.04 2.02 1.98 2oz3D1 GLN 356 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.21 2oz3D1 GLN 356 HG3 -0.02 0.14 -0.21 -0.04 2.39 2.25 2oz3D1 GLN 356 HE21 -0.17 -0.15 0.02 -0.04 6.97 6.63 2oz3D1 GLN 356 HE22 -0.10 0.16 -0.00 -0.04 7.69 7.70 2oz3D1 LEU 357 H 0.09 0.15 -0.31 -0.55 8.37 7.75 2oz3D1 LEU 357 HA 0.18 0.25 0.81 -0.75 4.35 4.83 2oz3D1 LEU 357 HB2 0.21 0.02 -0.11 -0.04 1.64 1.72 2oz3D1 LEU 357 HB3 0.15 -0.01 -0.16 -0.04 1.64 1.58 2oz3D1 LEU 357 HG 0.25 0.04 -0.14 -0.04 1.64 1.75 2oz3D1 LEU 357 HD13 0.37 0.03 -0.26 -0.04 0.93 1.03 2oz3D1 LEU 357 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2oz3D1 LEU 358 H 0.12 0.79 0.31 -0.55 8.37 9.03 2oz3D1 LEU 358 HA 0.07 0.11 0.84 -0.75 4.35 4.62 2oz3D1 LEU 358 HB2 0.07 -0.06 0.09 -0.04 1.64 1.70 2oz3D1 LEU 358 HB3 0.05 -0.00 0.04 -0.04 1.64 1.68 2oz3D1 LEU 358 HG 0.02 0.09 -0.22 -0.04 1.64 1.49 2oz3D1 LEU 358 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2oz3D1 LEU 358 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 2oz3D1 GLY 359 H 0.07 0.16 0.16 -0.55 8.43 8.28 2oz3D1 GLY 359 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 2oz3D1 GLY 359 HA3 0.08 0.11 0.52 -0.51 4.01 4.21 2oz3D1 GLU 360 H 0.10 0.03 -0.40 -0.55 8.60 7.78 2oz3D1 GLU 360 HA 0.09 0.13 0.54 -0.75 4.29 4.30 2oz3D1 GLU 360 HB2 0.09 -0.09 -0.06 -0.04 2.09 1.99 2oz3D1 GLU 360 HB3 0.12 0.00 -0.01 -0.04 1.99 2.06 2oz3D1 GLU 360 HG2 0.12 -0.01 -0.28 -0.04 2.34 2.13 2oz3D1 GLU 360 HG3 0.13 0.17 -0.06 -0.04 2.34 2.53 2oz3D1 PRO 361 HA -0.02 0.08 0.63 -0.51 4.44 4.62 2oz3D1 PRO 361 HB2 -0.11 0.09 -0.09 -0.04 2.28 2.13 2oz3D1 PRO 361 HB3 -0.02 0.08 0.06 -0.04 2.02 2.09 2oz3D1 PRO 361 HG2 0.05 -0.06 -0.04 -0.04 2.03 1.94 2oz3D1 PRO 361 HG3 0.04 0.09 0.01 -0.04 2.03 2.13 2oz3D1 PRO 361 HD2 0.14 -0.09 0.20 -0.04 3.68 3.90 2oz3D1 PRO 361 HD3 0.09 0.35 0.28 -0.04 3.65 4.32 2oz3D1 VAL 362 H -0.12 0.19 0.10 -0.55 8.24 7.86 2oz3D1 VAL 362 HA -0.29 0.15 0.73 -0.75 4.13 3.97 2oz3D1 VAL 362 HB -0.27 0.08 -0.04 -0.04 2.12 1.85 2oz3D1 VAL 362 HG13 0.05 -0.01 -0.30 -0.04 0.97 0.66 2oz3D1 VAL 362 HG23 -0.11 0.01 -0.18 -0.04 0.95 0.62 2oz3D1 PRO 363 HA -0.47 0.33 0.54 -0.51 4.44 4.33 2oz3D1 PRO 363 HB2 -0.72 -0.06 -0.10 -0.04 2.28 1.37 2oz3D1 PRO 363 HB3 -0.71 0.07 -0.22 -0.04 2.02 1.12 2oz3D1 PRO 363 HG2 -1.40 0.01 -0.04 -0.04 2.03 0.56 2oz3D1 PRO 363 HG3 -2.02 0.07 -0.11 -0.04 2.03 -0.07 2oz3D1 PRO 363 HD2 -1.55 0.07 0.11 -0.04 3.68 2.27 2oz3D1 PRO 363 HD3 -1.11 0.11 0.02 -0.04 3.65 2.63 2oz3D1 GLU 364 H -0.26 0.66 0.14 -0.55 8.60 8.60 2oz3D1 GLU 364 HA -0.22 0.08 0.42 -0.75 4.29 3.82 2oz3D1 GLU 364 HB2 -0.13 0.02 0.08 -0.04 2.09 2.02 2oz3D1 GLU 364 HB3 -0.12 -0.04 0.07 -0.04 1.99 1.86 2oz3D1 GLU 364 HG2 -0.10 -0.06 -0.03 -0.04 2.34 2.11 2oz3D1 GLU 364 HG3 -0.15 0.14 -0.28 -0.04 2.34 2.01 2oz3D1 ASN 365 H -0.20 0.17 0.04 -0.55 8.53 8.00 2oz3D1 ASN 365 HA -0.19 0.16 0.31 -0.75 4.76 4.28 2oz3D1 ASN 365 HB2 -0.11 -0.09 -0.04 -0.04 2.88 2.60 2oz3D1 ASN 365 HB3 -0.12 0.05 0.29 -0.04 2.79 2.97 2oz3D1 ASN 365 HD21 -0.07 0.00 0.08 -0.04 7.03 7.01 2oz3D1 ASN 365 HD22 -0.08 -0.04 0.10 -0.04 7.74 7.68 2oz3D1 GLY 366 H -0.58 -0.00 -0.45 -0.55 8.43 6.85 2oz3D1 GLY 366 HA2 -1.09 -0.06 0.15 -0.51 4.01 2.50 2oz3D1 GLY 366 HA3 -0.38 0.33 0.18 -0.51 4.01 3.63 2oz3D1 ARG 367 H -0.20 0.27 -0.68 -0.55 8.46 7.30 2oz3D1 ARG 367 HA 0.06 0.39 0.84 -0.75 4.34 4.87 2oz3D1 ARG 367 HB2 -0.09 0.04 0.01 -0.04 1.90 1.82 2oz3D1 ARG 367 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.75 2oz3D1 ARG 367 HG2 -0.04 -0.08 -0.05 -0.04 1.67 1.45 2oz3D1 ARG 367 HG3 -0.03 0.04 -0.11 -0.04 1.67 1.53 2oz3D1 ARG 367 HD2 -0.10 0.26 -0.09 -0.04 3.22 3.25 2oz3D1 ARG 367 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.01 2oz3D1 ARG 369 HA -0.06 0.02 0.41 -0.75 4.34 3.96 2oz3D1 ARG 369 HB2 -0.05 -0.06 0.11 -0.04 1.90 1.85 2oz3D1 ARG 369 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.73 2oz3D1 ARG 369 HG2 -0.06 0.05 -0.06 -0.04 1.67 1.56 2oz3D1 ARG 369 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 2oz3D1 ARG 369 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.13 2oz3D1 ARG 369 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.15 2oz3D1 LEU 370 H -0.07 0.68 0.36 -0.55 8.37 8.79 2oz3D1 LEU 370 HA -0.14 0.04 0.44 -0.75 4.35 3.94 2oz3D1 LEU 370 HB2 -0.09 0.25 0.25 -0.04 1.64 2.01 2oz3D1 LEU 370 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.49 2oz3D1 LEU 370 HG -0.17 0.09 0.06 -0.04 1.64 1.57 2oz3D1 LEU 370 HD13 -0.55 -0.02 0.05 -0.04 0.93 0.37 2oz3D1 LEU 370 HD23 -0.13 -0.02 -0.24 -0.04 0.89 0.46 2oz3D1 SER 371 H -0.04 0.06 -0.28 -0.55 8.46 7.66 2oz3D1 SER 371 HA 0.01 0.11 0.51 -0.75 4.49 4.37 2oz3D1 SER 371 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 2oz3D1 SER 371 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2oz3D1 ARG 372 H -0.04 0.43 -0.21 -0.55 8.46 8.09 2oz3D1 ARG 372 HA -0.00 0.03 0.42 -0.75 4.34 4.03 2oz3D1 ARG 372 HB2 -0.06 0.10 0.02 -0.04 1.90 1.92 2oz3D1 ARG 372 HB3 -0.03 -0.06 0.12 -0.04 1.80 1.78 2oz3D1 ARG 372 HG2 -0.05 -0.05 0.10 -0.04 1.67 1.63 2oz3D1 ARG 372 HG3 -0.07 0.09 0.12 -0.04 1.67 1.77 2oz3D1 ARG 372 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 2oz3D1 ARG 372 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2oz3D1 LEU 373 H -0.03 0.23 -0.50 -0.55 8.37 7.54 2oz3D1 LEU 373 HA 0.08 0.10 0.87 -0.75 4.35 4.64 2oz3D1 LEU 373 HB2 -0.10 0.07 0.19 -0.04 1.64 1.77 2oz3D1 LEU 373 HB3 -0.10 -0.08 0.06 -0.04 1.64 1.48 2oz3D1 LEU 373 HG -0.11 0.03 -0.15 -0.04 1.64 1.37 2oz3D1 LEU 373 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.47 2oz3D1 LEU 373 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 2oz3D1 ASP 374 H 0.11 0.05 0.01 -0.55 8.40 8.03 2oz3D1 ASP 374 HA 0.13 0.16 0.81 -0.75 4.63 4.99 2oz3D1 ASP 374 HB2 0.05 -0.07 0.12 -0.04 2.71 2.77 2oz3D1 ASP 374 HB3 0.07 0.17 -0.16 -0.04 2.70 2.73 2oz3D1 GLN 375 H 0.12 -0.02 0.10 -0.55 8.47 8.12 2oz3D1 GLN 375 HA 0.05 0.00 0.63 -0.75 4.36 4.29 2oz3D1 GLN 375 HB2 0.11 0.00 0.10 -0.04 2.15 2.31 2oz3D1 GLN 375 HB3 0.08 0.00 0.01 -0.04 2.02 2.07 2oz3D1 GLN 375 HG2 0.07 -0.04 0.02 -0.04 2.40 2.41 2oz3D1 GLN 375 HG3 0.07 0.00 0.03 -0.04 2.39 2.45 2oz3D1 GLN 375 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.88 2oz3D1 GLN 375 HE22 0.04 -0.00 -0.11 -0.04 7.69 7.58 2oz3D1 PRO 376 HA -0.02 0.13 -0.14 -0.51 4.44 3.90 2oz3D1 PRO 376 HB2 0.04 -0.06 -0.05 -0.04 2.28 2.17 2oz3D1 PRO 376 HB3 0.01 0.12 -0.03 -0.04 2.02 2.08 2oz3D1 PRO 376 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2oz3D1 PRO 376 HG3 0.01 0.12 -0.10 -0.04 2.03 2.02 2oz3D1 PRO 376 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 2oz3D1 PRO 376 HD3 0.03 0.25 0.13 -0.04 3.65 4.01 2oz3D1 GLY 377 H -0.08 0.45 0.07 -0.55 8.43 8.33 2oz3D1 GLY 377 HA2 -0.19 0.03 0.47 -0.51 4.01 3.81 2oz3D1 GLY 377 HA3 -0.03 0.04 0.64 -0.51 4.01 4.15 2oz3D1 PHE 378 H 0.08 0.10 0.27 -0.55 8.34 8.23 2oz3D1 PHE 378 HA -0.34 0.10 0.68 -0.75 4.62 4.31 2oz3D1 PHE 378 HB2 -0.00 0.03 0.14 -0.04 3.15 3.28 2oz3D1 PHE 378 HB3 -0.09 -0.04 0.07 -0.04 3.06 2.96 2oz3D1 PHE 378 HD2 0.14 0.09 0.01 -0.04 7.28 7.48 2oz3D1 PHE 378 HE2 0.17 0.09 0.06 -0.04 7.38 7.66 2oz3D1 PHE 378 HZ 0.05 -0.04 0.01 -0.04 7.32 7.30 2oz3D1 GLY 379 H 0.14 0.08 -0.02 -0.55 8.43 8.08 2oz3D1 GLY 379 HA2 0.12 0.13 0.07 -0.51 4.01 3.82 2oz3D1 GLY 379 HA3 0.18 0.05 0.02 -0.51 4.01 3.75 2oz3D1 VAL 380 H 0.19 0.01 0.04 -0.55 8.24 7.93 2oz3D1 VAL 380 HA 0.16 0.35 0.87 -0.75 4.13 4.76 2oz3D1 VAL 380 HB 0.23 0.00 -0.05 -0.04 2.12 2.27 2oz3D1 VAL 380 HG13 0.10 0.03 -0.39 -0.04 0.97 0.67 2oz3D1 VAL 380 HG23 0.12 -0.06 -0.20 -0.04 0.95 0.77 2oz3D1 THR 381 H 0.18 0.46 0.25 -0.55 8.28 8.62 2oz3D1 THR 381 HA 0.28 0.16 0.87 -0.75 4.39 4.94 2oz3D1 THR 381 HB -0.01 0.05 0.09 -0.04 4.32 4.41 2oz3D1 THR 381 HG23 0.10 0.01 -0.13 -0.04 1.22 1.16 2oz3D1 LEU 382 H -0.61 0.11 0.09 -0.55 8.37 7.41 2oz3D1 LEU 382 HA -0.14 0.24 0.69 -0.75 4.35 4.39 2oz3D1 LEU 382 HB2 -1.22 -0.05 0.04 -0.04 1.64 0.36 2oz3D1 LEU 382 HB3 -0.43 -0.02 0.00 -0.04 1.64 1.15 2oz3D1 LEU 382 HG -0.17 0.17 -0.11 -0.04 1.64 1.49 2oz3D1 LEU 382 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2oz3D1 LEU 382 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.51 2oz3D1 ASN 383 H -0.05 0.43 0.23 -0.55 8.53 8.60 2oz3D1 ASN 383 HA -0.04 0.09 0.48 -0.75 4.76 4.53 2oz3D1 ASN 383 HB2 -0.03 0.18 0.08 -0.04 2.88 3.07 2oz3D1 ASN 383 HB3 -0.05 -0.17 0.08 -0.04 2.79 2.61 2oz3D1 ASN 383 HD21 -0.05 -0.07 0.01 -0.04 7.03 6.89 2oz3D1 ASN 383 HD22 -0.07 0.27 0.03 -0.04 7.74 7.93 2oz3D1 PRO 384 HA -0.08 0.15 0.58 -0.51 4.44 4.58 2oz3D1 PRO 384 HB2 -0.03 -0.01 -0.03 -0.04 2.28 2.17 2oz3D1 PRO 384 HB3 -0.05 0.02 0.08 -0.04 2.02 2.04 2oz3D1 PRO 384 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 2oz3D1 PRO 384 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 2oz3D1 PRO 384 HD2 -0.03 0.02 0.22 -0.04 3.68 3.84 2oz3D1 PRO 384 HD3 -0.05 0.32 0.29 -0.04 3.65 4.17 2oz3D1 GLU 385 H -0.04 0.07 -0.15 -0.55 8.60 7.93 2oz3D1 GLU 385 HA -0.03 0.06 0.40 -0.75 4.29 3.97 2oz3D1 GLU 385 HB2 -0.03 0.03 -0.05 -0.04 2.09 1.99 2oz3D1 GLU 385 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 2oz3D1 GLU 385 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.26 2oz3D1 GLU 385 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2oz3D1 CYS 386 H -0.05 0.09 -0.43 -0.55 8.50 7.56 2oz3D1 CYS 386 HA -0.03 0.01 0.38 -0.75 4.58 4.18 2oz3D1 CYS 386 HB2 -0.05 0.15 0.03 -0.04 2.97 3.06 2oz3D1 CYS 386 HB3 -0.03 0.00 -0.11 -0.04 2.97 2.79 2oz3D1 GLN 387 H -0.02 0.09 0.16 -0.55 8.47 8.16 2oz3D1 GLN 387 HA -0.03 0.10 0.38 -0.75 4.36 4.06 2oz3D1 GLN 387 HB2 -0.01 -0.04 0.21 -0.04 2.15 2.27 2oz3D1 GLN 387 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 2oz3D1 GLN 387 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 2oz3D1 GLN 387 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 2oz3D1 GLN 387 HE21 -0.02 -0.01 0.06 -0.04 6.97 6.95 2oz3D1 GLN 387 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.59 2oz3D1 LEU 388 H -0.06 0.18 0.22 -0.55 8.37 8.16 2oz3D1 LEU 388 HA 0.01 0.18 0.52 -0.75 4.35 4.31 2oz3D1 LEU 388 HB2 -0.23 0.03 0.16 -0.04 1.64 1.56 2oz3D1 LEU 388 HB3 -0.36 -0.06 -0.08 -0.04 1.64 1.10 2oz3D1 LEU 388 HG -0.35 -0.06 -0.11 -0.04 1.64 1.08 2oz3D1 LEU 388 HD13 -0.13 0.06 -0.20 -0.04 0.93 0.61 2oz3D1 LEU 388 HD23 -0.79 -0.01 -0.08 -0.04 0.89 -0.04 2oz3D1 HIS 389 H 0.20 0.60 0.36 -0.55 8.41 9.02 2oz3D1 HIS 389 HA 0.07 0.14 0.93 -0.75 4.63 5.02 2oz3D1 HIS 389 HB2 0.03 0.04 -0.04 -0.04 3.26 3.25 2oz3D1 HIS 389 HB3 0.06 -0.00 0.18 -0.04 3.20 3.39 2oz3D1 HIS 389 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 2oz3D1 HIS 389 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.60 2oz3D1 ARG 390 H 0.08 0.22 0.07 -0.55 8.46 8.27 2oz3D1 ARG 390 HA -0.10 0.29 1.04 -0.75 4.34 4.82 2oz3D1 ARG 390 HB2 0.19 -0.02 0.03 -0.04 1.90 2.06 2oz3D1 ARG 390 HB3 0.08 -0.03 0.17 -0.04 1.80 1.98 2oz3D1 ARG 390 HG2 -0.06 -0.06 -0.07 -0.04 1.67 1.44 2oz3D1 ARG 390 HG3 -0.14 0.10 0.09 -0.04 1.67 1.69 2oz3D1 ARG 390 HD2 -0.57 -0.03 -0.02 -0.04 3.22 2.56 2oz3D1 ARG 390 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2oz3D1 PRO 391 HA -0.44 0.11 0.48 -0.51 4.44 4.08 2oz3D1 PRO 391 HB2 -1.03 0.02 -0.05 -0.04 2.28 1.18 2oz3D1 PRO 391 HB3 -0.34 0.00 0.06 -0.04 2.02 1.70 2oz3D1 PRO 391 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 2oz3D1 PRO 391 HG3 -0.33 0.02 -0.01 -0.04 2.03 1.66 2oz3D1 PRO 391 HD2 -0.08 0.12 0.20 -0.04 3.68 3.88 2oz3D1 PRO 391 HD3 -0.22 0.37 0.23 -0.04 3.65 3.98 2oz3D1 TYR 392 H -0.09 0.22 -0.16 -0.55 8.29 7.71 2oz3D1 TYR 392 HA -0.03 0.14 0.87 -0.75 4.56 4.78 2oz3D1 TYR 392 HB2 -0.05 -0.01 -0.07 -0.04 3.06 2.89 2oz3D1 TYR 392 HB3 -0.08 0.08 0.02 -0.04 2.98 2.96 2oz3D1 TYR 392 HD2 0.02 -0.00 -0.11 -0.04 7.15 7.02 2oz3D1 TYR 392 HE2 0.16 0.04 -0.01 -0.04 6.85 7.00 2oz3D1 THR 393 H 0.07 0.17 0.14 -0.55 8.28 8.12 2oz3D1 THR 393 HA -0.00 0.20 0.68 -0.75 4.39 4.51 2oz3D1 THR 393 HB -0.13 -0.05 0.13 -0.04 4.32 4.24 2oz3D1 THR 393 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 2oz3D1 HIS 394 H -0.39 0.21 0.04 -0.55 8.41 7.73 2oz3D1 HIS 394 HA -0.05 0.22 0.61 -0.75 4.63 4.66 2oz3D1 HIS 394 HB2 -0.07 0.01 0.08 -0.04 3.26 3.24 2oz3D1 HIS 394 HB3 -0.09 0.19 -0.15 -0.04 3.20 3.12 2oz3D1 HIS 394 HD2 -0.05 -0.00 0.03 -0.04 6.97 6.90 2oz3D1 HIS 394 HE1 -0.05 0.29 0.14 -0.04 7.75 8.07