============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 -39.175 -63.357 49.214 -99.200 -91.000 PHE 15 1.000 -36.103 -59.279 62.494 -99.200 -91.000 TYR 21 0.840 -40.033 -52.959 64.988 -99.200 -91.000 PHE 30 1.000 -38.062 -42.464 54.269 -99.200 -91.000 PHE 36 1.000 -50.004 -48.081 52.923 -99.200 -91.000 PHE 51 1.000 -47.365 -64.059 65.722 -99.200 -91.000 TYR 87 0.840 -43.389 -66.555 67.886 -99.200 -91.000 PHE 91 1.000 -42.605 -64.268 62.276 -99.200 -91.000 HIS 92 0.900 -40.923 -69.734 55.451 -99.200 -91.000 TRP 127 1.040 -22.792 -54.326 53.480 -99.200 -91.000 TRP6 127 1.020 -21.537 -55.651 52.020 -99.200 -91.000 HIS 132 0.900 -22.333 -48.571 42.966 -99.200 -91.000 TYR 139 0.840 -19.258 -60.244 39.418 -99.200 -91.000 TYR 142 0.840 -23.217 -61.234 43.741 -99.200 -91.000 PHE 144 1.000 -20.845 -71.206 48.955 -99.200 -91.000 TYR 166 0.840 -23.868 -46.773 46.223 -99.200 -91.000 HIS 171 0.900 -24.163 -50.091 39.730 -99.200 -91.000 PHE 179 1.000 -21.601 -64.458 39.265 -99.200 -91.000 HIS 188 0.900 -37.044 -51.675 49.480 -99.200 -91.000 TRP 191 1.040 -40.218 -46.880 42.715 -99.200 -91.000 TRP6 191 1.020 -39.634 -45.139 44.198 -99.200 -91.000 TRP 193 1.040 -32.825 -46.282 38.625 -99.200 -91.000 TRP6 193 1.020 -31.838 -44.647 37.202 -99.200 -91.000 HIS 199 0.900 -33.579 -54.443 28.654 -99.200 -91.000 PHE 202 1.000 -38.953 -59.533 26.899 -99.200 -91.000 TYR 208 0.840 -38.048 -65.675 41.363 -99.200 -91.000 TYR 214 0.840 -39.632 -47.632 48.007 -99.200 -91.000 TYR 216 0.840 -50.663 -47.205 48.791 -99.200 -91.000 HIS 221 0.900 -49.719 -49.770 40.879 -99.200 -91.000 PHE 224 1.000 -42.304 -52.631 39.742 -99.200 -91.000 PHE 231 1.000 -41.682 -59.630 31.156 -99.200 -91.000 PHE 238 1.000 -48.540 -59.218 49.933 -99.200 -91.000 TYR 242 0.840 -45.399 -55.187 60.536 -99.200 -91.000 TYR 250 0.840 -48.406 -53.547 50.081 -99.200 -91.000 TRP 253 1.040 -53.425 -50.427 46.774 -99.200 -91.000 TRP6 253 1.020 -51.229 -51.235 46.372 -99.200 -91.000 PHE 254 1.000 -50.210 -57.442 45.509 -99.200 -91.000 HIS 269 0.900 -50.022 -69.568 47.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4wD1 LEU 1 HA -0.05 -0.14 0.21 -0.75 4.35 3.62 3k4wD1 LEU 1 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.59 3k4wD1 LEU 1 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.58 3k4wD1 LEU 1 HG 0.03 -0.06 0.02 -0.04 1.64 1.59 3k4wD1 LEU 1 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 3k4wD1 LEU 1 HD23 0.11 0.01 0.00 -0.04 0.89 0.97 3k4wD1 LYS 2 H -0.22 0.02 0.09 -0.55 8.42 7.76 3k4wD1 LYS 2 HA -0.11 0.14 0.49 -0.75 4.32 4.08 3k4wD1 LYS 2 HB2 -0.26 -0.01 0.05 -0.04 1.87 1.61 3k4wD1 LYS 2 HB3 -0.77 -0.06 0.08 -0.04 1.79 1.00 3k4wD1 LYS 2 HG2 -0.11 -0.01 -0.24 -0.04 1.46 1.06 3k4wD1 LYS 2 HG3 -0.10 0.02 0.03 -0.04 1.46 1.36 3k4wD1 LYS 2 HD2 -0.10 0.01 -0.04 -0.04 1.69 1.52 3k4wD1 LYS 2 HD3 -0.24 -0.04 -0.05 -0.04 1.68 1.31 3k4wD1 LYS 2 HE2 0.01 -0.02 -0.14 -0.04 2.99 2.80 3k4wD1 LYS 2 HE3 0.00 0.04 -0.09 -0.04 2.99 2.89 3k4wD1 ILE 3 H -0.06 0.18 0.36 -0.55 8.25 8.18 3k4wD1 ILE 3 HA -0.04 0.32 0.94 -0.75 4.18 4.65 3k4wD1 ILE 3 HB -0.10 -0.08 0.04 -0.04 1.89 1.71 3k4wD1 ILE 3 HG12 -0.16 0.03 -0.25 -0.04 1.49 1.08 3k4wD1 ILE 3 HG13 -0.09 0.24 -0.33 -0.04 1.21 0.98 3k4wD1 ILE 3 HG23 -0.44 -0.03 -0.14 -0.04 0.93 0.28 3k4wD1 ILE 3 HD13 -0.20 -0.03 -0.17 -0.04 0.88 0.44 3k4wD1 ILE 4 H 0.09 0.88 0.34 -0.55 8.25 9.00 3k4wD1 ILE 4 HA 0.11 0.16 0.84 -0.75 4.18 4.54 3k4wD1 ILE 4 HB 0.19 0.01 0.11 -0.04 1.89 2.16 3k4wD1 ILE 4 HG12 0.11 0.02 -0.11 -0.04 1.49 1.47 3k4wD1 ILE 4 HG13 0.13 -0.03 -0.23 -0.04 1.21 1.03 3k4wD1 ILE 4 HG23 0.18 -0.03 -0.36 -0.04 0.93 0.68 3k4wD1 ILE 4 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 3k4wD1 ASP 5 H 0.14 0.79 0.25 -0.55 8.40 9.04 3k4wD1 ASP 5 HA 0.32 0.12 0.62 -0.75 4.63 4.93 3k4wD1 ASP 5 HB2 0.18 0.09 0.04 -0.04 2.71 2.98 3k4wD1 ASP 5 HB3 0.06 0.02 0.21 -0.04 2.70 2.95 3k4wD1 PHE 6 H 0.23 0.84 0.40 -0.55 8.34 9.25 3k4wD1 PHE 6 HA 0.03 0.05 0.35 -0.75 4.62 4.31 3k4wD1 PHE 6 HB2 0.03 0.27 0.09 -0.04 3.15 3.49 3k4wD1 PHE 6 HB3 -0.03 -0.10 -0.08 -0.04 3.06 2.81 3k4wD1 PHE 6 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 3k4wD1 PHE 6 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.23 3k4wD1 PHE 6 HZ -0.07 0.04 -0.11 -0.04 7.32 7.14 3k4wD1 ARG 7 H -0.04 -0.11 -0.31 -0.55 8.46 7.45 3k4wD1 ARG 7 HA -0.06 0.32 0.67 -0.75 4.34 4.52 3k4wD1 ARG 7 HB2 0.01 0.03 -0.13 -0.04 1.90 1.77 3k4wD1 ARG 7 HB3 -0.08 -0.39 0.23 -0.04 1.80 1.52 3k4wD1 ARG 7 HG2 -0.05 0.06 -0.07 -0.04 1.67 1.57 3k4wD1 ARG 7 HG3 -0.02 0.11 0.04 -0.04 1.67 1.76 3k4wD1 ARG 7 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.07 3k4wD1 ARG 7 HD3 0.01 -0.11 0.01 -0.04 3.22 3.09 3k4wD1 LEU 8 H -0.08 1.01 0.15 -0.55 8.37 8.91 3k4wD1 LEU 8 HA -0.01 0.13 1.04 -0.75 4.35 4.75 3k4wD1 LEU 8 HB2 -0.02 -0.08 -0.13 -0.04 1.64 1.37 3k4wD1 LEU 8 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.58 3k4wD1 LEU 8 HG -0.11 -0.05 -0.10 -0.04 1.64 1.33 3k4wD1 LEU 8 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.71 3k4wD1 LEU 8 HD23 -0.05 0.00 -0.45 -0.04 0.89 0.36 3k4wD1 ARG 9 H 0.00 0.67 0.05 -0.55 8.46 8.63 3k4wD1 ARG 9 HA -0.70 0.17 0.90 -0.75 4.34 3.96 3k4wD1 ARG 9 HB2 -0.16 0.13 0.21 -0.04 1.90 2.05 3k4wD1 ARG 9 HB3 -0.24 -0.03 0.01 -0.04 1.80 1.51 3k4wD1 ARG 9 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.58 3k4wD1 ARG 9 HG3 -0.29 0.03 -0.03 -0.04 1.67 1.34 3k4wD1 ARG 9 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 3k4wD1 ARG 9 HD3 -0.11 -0.15 -0.46 -0.04 3.22 2.46 3k4wD1 PRO 10 HA 0.02 0.11 0.17 -0.51 4.44 4.24 3k4wD1 PRO 10 HB2 -0.32 -0.04 -0.17 -0.04 2.28 1.71 3k4wD1 PRO 10 HB3 -0.38 0.04 -0.10 -0.04 2.02 1.54 3k4wD1 PRO 10 HG2 -0.53 -0.03 -0.02 -0.04 2.03 1.41 3k4wD1 PRO 10 HG3 -1.40 0.10 -0.07 -0.04 2.03 0.62 3k4wD1 PRO 10 HD2 -1.71 0.03 0.12 -0.04 3.68 2.07 3k4wD1 PRO 10 HD3 -0.78 0.37 0.12 -0.04 3.65 3.33 3k4wD1 PRO 11 HA -0.74 0.18 0.37 -0.51 4.44 3.74 3k4wD1 PRO 11 HB2 -0.21 0.10 -0.22 -0.04 2.28 1.91 3k4wD1 PRO 11 HB3 -0.21 0.08 -0.08 -0.04 2.02 1.77 3k4wD1 PRO 11 HG2 -0.12 -0.11 -0.37 -0.04 2.03 1.39 3k4wD1 PRO 11 HG3 -0.01 0.06 -0.35 -0.04 2.03 1.69 3k4wD1 PRO 11 HD2 -0.12 0.06 -0.01 -0.04 3.68 3.57 3k4wD1 PRO 11 HD3 0.21 0.14 -0.02 -0.04 3.65 3.93 3k4wD1 ALA 12 H -0.08 0.58 -0.58 -0.55 8.40 7.77 3k4wD1 ALA 12 HA -0.02 0.16 0.90 -0.75 4.34 4.63 3k4wD1 ALA 12 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 3k4wD1 MET 13 H 0.01 0.18 0.09 -0.55 8.47 8.21 3k4wD1 MET 13 HA 0.00 0.08 0.32 -0.75 4.52 4.17 3k4wD1 MET 13 HB2 0.04 0.10 -0.23 -0.04 2.15 2.01 3k4wD1 MET 13 HB3 -0.00 -0.01 0.10 -0.04 2.03 2.08 3k4wD1 MET 13 HG2 0.03 0.04 0.02 -0.04 2.63 2.68 3k4wD1 MET 13 HG3 0.08 -0.09 -0.05 -0.04 2.56 2.46 3k4wD1 MET 13 HE3 0.19 0.01 -0.04 -0.04 2.10 2.21 3k4wD1 GLY 14 H -0.06 0.18 0.13 -0.55 8.43 8.14 3k4wD1 GLY 14 HA2 -0.07 0.05 0.37 -0.51 4.01 3.84 3k4wD1 GLY 14 HA3 -0.17 -0.03 0.34 -0.51 4.01 3.64 3k4wD1 PHE 15 H 0.03 0.40 -0.30 -0.55 8.34 7.92 3k4wD1 PHE 15 HA 0.03 -0.01 0.45 -0.75 4.62 4.33 3k4wD1 PHE 15 HB2 -0.07 0.20 0.07 -0.04 3.15 3.30 3k4wD1 PHE 15 HB3 0.10 0.04 -0.04 -0.04 3.06 3.11 3k4wD1 PHE 15 HD2 -0.04 0.02 -0.00 -0.04 7.28 7.22 3k4wD1 PHE 15 HE2 -0.08 0.12 -0.13 -0.04 7.38 7.25 3k4wD1 PHE 15 HZ -0.06 -0.00 -0.36 -0.04 7.32 6.86 3k4wD1 LEU 16 H 0.01 0.52 -0.42 -0.55 8.37 7.93 3k4wD1 LEU 16 HA -0.07 0.10 0.38 -0.75 4.35 4.00 3k4wD1 LEU 16 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.59 3k4wD1 LEU 16 HB3 -0.05 0.01 -0.00 -0.04 1.64 1.55 3k4wD1 LEU 16 HG -0.15 -0.10 -0.42 -0.04 1.64 0.93 3k4wD1 LEU 16 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.78 3k4wD1 LEU 16 HD23 -0.46 0.03 -0.10 -0.04 0.89 0.32 3k4wD1 ASN 17 H 0.02 0.30 -0.40 -0.55 8.53 7.90 3k4wD1 ASN 17 HA 0.03 0.11 0.65 -0.75 4.76 4.80 3k4wD1 ASN 17 HB2 -0.01 0.24 0.04 -0.04 2.88 3.10 3k4wD1 ASN 17 HB3 0.00 -0.17 0.02 -0.04 2.79 2.60 3k4wD1 ASN 17 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 3k4wD1 ASN 17 HD22 -0.03 0.05 0.08 -0.04 7.74 7.79 3k4wD1 ALA 18 H 0.14 0.33 -0.41 -0.55 8.40 7.91 3k4wD1 ALA 18 HA 0.06 0.13 0.29 -0.75 4.34 4.07 3k4wD1 ALA 18 HB3 0.18 0.03 0.06 -0.04 1.41 1.64 3k4wD1 ARG 19 H 0.04 0.24 0.19 -0.55 8.46 8.38 3k4wD1 ARG 19 HA 0.03 0.07 0.47 -0.75 4.34 4.15 3k4wD1 ARG 19 HB2 0.03 0.08 0.17 -0.04 1.90 2.14 3k4wD1 ARG 19 HB3 0.02 -0.02 0.11 -0.04 1.80 1.87 3k4wD1 ARG 19 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.55 3k4wD1 ARG 19 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 3k4wD1 ARG 19 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 3k4wD1 ARG 19 HD3 0.05 0.02 -0.01 -0.04 3.22 3.23 3k4wD1 ILE 20 H -0.02 0.10 -0.14 -0.55 8.25 7.64 3k4wD1 ILE 20 HA -0.12 0.03 0.23 -0.75 4.18 3.56 3k4wD1 ILE 20 HB -0.46 0.05 -0.05 -0.04 1.89 1.39 3k4wD1 ILE 20 HG12 -0.03 -0.16 -0.06 -0.04 1.49 1.19 3k4wD1 ILE 20 HG13 -0.31 0.12 -0.22 -0.04 1.21 0.76 3k4wD1 ILE 20 HG23 -0.10 -0.00 -0.00 -0.04 0.93 0.78 3k4wD1 ILE 20 HD13 -0.11 0.02 -0.04 -0.04 0.88 0.71 3k4wD1 TYR 21 H 0.05 0.30 -0.77 -0.55 8.29 7.32 3k4wD1 TYR 21 HA -0.03 0.21 0.91 -0.75 4.56 4.90 3k4wD1 TYR 21 HB2 0.01 0.06 -0.05 -0.04 3.06 3.05 3k4wD1 TYR 21 HB3 -0.00 0.02 -0.03 -0.04 2.98 2.92 3k4wD1 TYR 21 HD2 0.00 0.17 -0.05 -0.04 7.15 7.23 3k4wD1 TYR 21 HE2 -0.09 0.00 -0.19 -0.04 6.85 6.54 3k4wD1 THR 22 H 0.08 0.40 0.06 -0.55 8.28 8.27 3k4wD1 THR 22 HA 0.06 0.12 0.68 -0.75 4.39 4.49 3k4wD1 THR 22 HB 0.03 -0.09 0.06 -0.04 4.32 4.28 3k4wD1 THR 22 HG23 0.05 0.02 -0.01 -0.04 1.22 1.23 3k4wD1 ARG 23 H 0.01 0.63 0.00 -0.55 8.46 8.55 3k4wD1 ARG 23 HA 0.00 0.14 0.82 -0.75 4.34 4.54 3k4wD1 ARG 23 HB2 -0.00 0.12 0.09 -0.04 1.90 2.07 3k4wD1 ARG 23 HB3 -0.01 -0.24 0.12 -0.04 1.80 1.63 3k4wD1 ARG 23 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 3k4wD1 ARG 23 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 3k4wD1 ARG 23 HD2 0.01 0.17 -0.21 -0.04 3.22 3.14 3k4wD1 ARG 23 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 3k4wD1 PRO 24 HA -0.05 0.15 0.36 -0.51 4.44 4.40 3k4wD1 PRO 24 HB2 -0.01 -0.05 -0.00 -0.04 2.28 2.18 3k4wD1 PRO 24 HB3 -0.01 0.09 0.09 -0.04 2.02 2.16 3k4wD1 PRO 24 HG2 0.01 -0.00 0.05 -0.04 2.03 2.06 3k4wD1 PRO 24 HG3 0.03 0.29 0.01 -0.04 2.03 2.32 3k4wD1 PRO 24 HD2 0.00 -0.07 0.12 -0.04 3.68 3.69 3k4wD1 PRO 24 HD3 0.02 0.54 -0.51 -0.04 3.65 3.66 3k4wD1 ASP 25 H -0.02 0.16 -0.28 -0.55 8.40 7.72 3k4wD1 ASP 25 HA -0.04 0.07 0.35 -0.75 4.63 4.26 3k4wD1 ASP 25 HB2 -0.04 0.02 -0.05 -0.04 2.71 2.61 3k4wD1 ASP 25 HB3 -0.02 0.04 0.06 -0.04 2.70 2.73 3k4wD1 ILE 26 H -0.04 0.16 -0.14 -0.55 8.25 7.67 3k4wD1 ILE 26 HA -0.13 0.07 0.47 -0.75 4.18 3.84 3k4wD1 ILE 26 HB -0.01 0.07 -0.01 -0.04 1.89 1.90 3k4wD1 ILE 26 HG12 -0.05 0.02 0.01 -0.04 1.49 1.42 3k4wD1 ILE 26 HG13 -0.04 -0.09 0.02 -0.04 1.21 1.06 3k4wD1 ILE 26 HG23 -0.08 -0.00 -0.01 -0.04 0.93 0.79 3k4wD1 ILE 26 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 3k4wD1 ARG 27 H -0.04 0.43 -0.24 -0.55 8.46 8.06 3k4wD1 ARG 27 HA 0.04 0.01 0.54 -0.75 4.34 4.18 3k4wD1 ARG 27 HB2 -0.08 0.02 0.07 -0.04 1.90 1.87 3k4wD1 ARG 27 HB3 -0.08 0.11 0.16 -0.04 1.80 1.96 3k4wD1 ARG 27 HG2 -0.10 -0.05 -0.21 -0.04 1.67 1.27 3k4wD1 ARG 27 HG3 -0.13 -0.10 -0.04 -0.04 1.67 1.36 3k4wD1 ARG 27 HD2 -0.31 -0.09 -0.19 -0.04 3.22 2.59 3k4wD1 ARG 27 HD3 -0.28 0.36 0.04 -0.04 3.22 3.30 3k4wD1 ASN 28 H -0.05 0.82 0.10 -0.55 8.53 8.86 3k4wD1 ASN 28 HA -0.03 -0.00 0.47 -0.75 4.76 4.44 3k4wD1 ASN 28 HB2 -0.04 0.10 0.10 -0.04 2.88 2.99 3k4wD1 ASN 28 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.72 3k4wD1 ASN 28 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 3k4wD1 ASN 28 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 3k4wD1 ARG 29 H -0.10 0.30 -0.48 -0.55 8.46 7.63 3k4wD1 ARG 29 HA -0.08 0.04 0.56 -0.75 4.34 4.11 3k4wD1 ARG 29 HB2 -0.14 0.01 0.09 -0.04 1.90 1.82 3k4wD1 ARG 29 HB3 -0.28 0.11 0.14 -0.04 1.80 1.73 3k4wD1 ARG 29 HG2 -0.29 0.01 -0.23 -0.04 1.67 1.12 3k4wD1 ARG 29 HG3 -0.13 -0.03 0.02 -0.04 1.67 1.49 3k4wD1 ARG 29 HD2 -0.15 -0.03 -0.01 -0.04 3.22 2.99 3k4wD1 ARG 29 HD3 -0.31 0.00 -0.00 -0.04 3.22 2.87 3k4wD1 PHE 30 H -0.11 0.41 -0.06 -0.55 8.34 8.03 3k4wD1 PHE 30 HA -0.01 0.01 0.53 -0.75 4.62 4.40 3k4wD1 PHE 30 HB2 -0.05 0.09 0.21 -0.04 3.15 3.36 3k4wD1 PHE 30 HB3 -0.05 -0.03 0.05 -0.04 3.06 2.98 3k4wD1 PHE 30 HD2 0.01 0.02 0.03 -0.04 7.28 7.29 3k4wD1 PHE 30 HE2 0.05 -0.02 -0.02 -0.04 7.38 7.35 3k4wD1 PHE 30 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 3k4wD1 THR 31 H 0.05 0.58 -0.04 -0.55 8.28 8.32 3k4wD1 THR 31 HA 0.05 0.13 0.35 -0.75 4.39 4.16 3k4wD1 THR 31 HB 0.00 0.00 0.11 -0.04 4.32 4.39 3k4wD1 THR 31 HG23 0.02 -0.00 -0.33 -0.04 1.22 0.87 3k4wD1 ARG 32 H 0.02 0.47 -0.14 -0.55 8.46 8.26 3k4wD1 ARG 32 HA 0.03 0.24 0.42 -0.75 4.34 4.27 3k4wD1 ARG 32 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 3k4wD1 ARG 32 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.74 3k4wD1 ARG 32 HG2 0.01 0.15 0.11 -0.04 1.67 1.91 3k4wD1 ARG 32 HG3 -0.00 0.13 0.15 -0.04 1.67 1.91 3k4wD1 ARG 32 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 3k4wD1 ARG 32 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 3k4wD1 GLN 33 H 0.03 0.54 -0.11 -0.55 8.47 8.38 3k4wD1 GLN 33 HA 0.03 -0.01 0.58 -0.75 4.36 4.20 3k4wD1 GLN 33 HB2 0.11 0.19 0.24 -0.04 2.15 2.65 3k4wD1 GLN 33 HB3 0.14 -0.03 -0.02 -0.04 2.02 2.07 3k4wD1 GLN 33 HG2 0.06 -0.03 0.08 -0.04 2.40 2.46 3k4wD1 GLN 33 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 3k4wD1 GLN 33 HE21 0.32 -0.08 -0.02 -0.04 6.97 7.15 3k4wD1 GLN 33 HE22 0.26 0.07 -0.02 -0.04 7.69 7.96 3k4wD1 LEU 34 H 0.08 0.49 -0.22 -0.55 8.37 8.17 3k4wD1 LEU 34 HA 0.03 0.02 0.42 -0.75 4.35 4.06 3k4wD1 LEU 34 HB2 0.14 0.23 0.21 -0.04 1.64 2.18 3k4wD1 LEU 34 HB3 0.14 -0.07 0.03 -0.04 1.64 1.70 3k4wD1 LEU 34 HG 0.00 0.01 0.02 -0.04 1.64 1.63 3k4wD1 LEU 34 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.72 3k4wD1 LEU 34 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.69 3k4wD1 GLY 35 H -0.01 0.21 -0.30 -0.55 8.43 7.78 3k4wD1 GLY 35 HA2 -0.08 0.03 0.30 -0.51 4.01 3.75 3k4wD1 GLY 35 HA3 -0.13 0.13 0.85 -0.51 4.01 4.35 3k4wD1 PHE 36 H 0.05 0.45 0.13 -0.55 8.34 8.42 3k4wD1 PHE 36 HA -0.09 0.14 0.80 -0.75 4.62 4.71 3k4wD1 PHE 36 HB2 -0.12 0.09 -0.02 -0.04 3.15 3.06 3k4wD1 PHE 36 HB3 -0.10 -0.01 0.02 -0.04 3.06 2.93 3k4wD1 PHE 36 HD2 -0.20 0.02 -0.02 -0.04 7.28 7.04 3k4wD1 PHE 36 HE2 -0.47 0.01 -0.17 -0.04 7.38 6.71 3k4wD1 PHE 36 HZ -1.25 0.00 -0.07 -0.04 7.32 5.95 3k4wD1 GLU 37 H 0.14 0.09 0.11 -0.55 8.60 8.39 3k4wD1 GLU 37 HA 0.04 0.20 0.73 -0.75 4.29 4.51 3k4wD1 GLU 37 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 3k4wD1 GLU 37 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 3k4wD1 GLU 37 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 3k4wD1 GLU 37 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 3k4wD1 PRO 38 HA -0.04 0.06 0.32 -0.51 4.44 4.26 3k4wD1 PRO 38 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.16 3k4wD1 PRO 38 HB3 -0.03 0.07 0.01 -0.04 2.02 2.02 3k4wD1 PRO 38 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 3k4wD1 PRO 38 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 3k4wD1 PRO 38 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 3k4wD1 PRO 38 HD3 0.01 0.26 0.11 -0.04 3.65 4.00 3k4wD1 ALA 39 H -0.06 0.16 0.07 -0.55 8.40 8.02 3k4wD1 ALA 39 HA 0.02 0.16 0.50 -0.75 4.34 4.26 3k4wD1 ALA 39 HB3 0.08 -0.03 0.11 -0.04 1.41 1.52 3k4wD1 PRO 40 HA 0.02 0.15 0.51 -0.51 4.44 4.61 3k4wD1 PRO 40 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 3k4wD1 PRO 40 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 3k4wD1 PRO 40 HG2 0.03 0.05 0.11 -0.04 2.03 2.17 3k4wD1 PRO 40 HG3 0.02 0.13 0.10 -0.04 2.03 2.25 3k4wD1 PRO 40 HD2 0.04 -0.00 0.23 -0.04 3.68 3.91 3k4wD1 PRO 40 HD3 0.03 0.26 0.25 -0.04 3.65 4.15 3k4wD1 SER 41 H 0.05 0.18 -0.04 -0.55 8.46 8.10 3k4wD1 SER 41 HA 0.03 0.02 0.49 -0.75 4.49 4.27 3k4wD1 SER 41 HB2 0.04 0.12 0.05 -0.04 3.95 4.11 3k4wD1 SER 41 HB3 0.03 0.01 -0.21 -0.04 3.93 3.72 3k4wD1 ALA 42 H 0.08 0.10 -0.56 -0.55 8.40 7.47 3k4wD1 ALA 42 HA 0.16 0.10 0.56 -0.75 4.34 4.41 3k4wD1 ALA 42 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 3k4wD1 GLU 43 H 0.03 0.26 -0.14 -0.55 8.60 8.20 3k4wD1 GLU 43 HA 0.02 0.11 0.64 -0.75 4.29 4.31 3k4wD1 GLU 43 HB2 0.02 -0.00 0.30 -0.04 2.09 2.36 3k4wD1 GLU 43 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3k4wD1 GLU 43 HG2 -0.00 0.10 -0.16 -0.04 2.34 2.24 3k4wD1 GLU 43 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 3k4wD1 GLU 44 H 0.02 0.50 0.14 -0.55 8.60 8.72 3k4wD1 GLU 44 HA 0.01 0.03 0.37 -0.75 4.29 3.95 3k4wD1 GLU 44 HB2 0.01 -0.11 0.03 -0.04 2.09 1.99 3k4wD1 GLU 44 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.94 3k4wD1 GLU 44 HG2 0.02 0.10 0.03 -0.04 2.34 2.44 3k4wD1 GLU 44 HG3 0.02 -0.11 -0.07 -0.04 2.34 2.13 3k4wD1 LYS 45 H 0.03 0.02 -0.98 -0.55 8.42 6.94 3k4wD1 LYS 45 HA -0.03 0.02 0.27 -0.75 4.32 3.82 3k4wD1 LYS 45 HB2 -0.03 0.20 0.40 -0.04 1.87 2.40 3k4wD1 LYS 45 HB3 -0.12 -0.10 0.24 -0.04 1.79 1.77 3k4wD1 LYS 45 HG2 0.09 0.02 0.04 -0.04 1.46 1.57 3k4wD1 LYS 45 HG3 0.04 0.20 -0.24 -0.04 1.46 1.42 3k4wD1 LYS 45 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 3k4wD1 LYS 45 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.59 3k4wD1 LYS 45 HE2 0.13 0.10 0.12 -0.04 2.99 3.31 3k4wD1 LYS 45 HE3 0.05 -0.04 0.05 -0.04 2.99 3.01 3k4wD1 SER 46 H 0.00 0.57 0.13 -0.55 8.46 8.61 3k4wD1 SER 46 HA -0.03 0.24 1.05 -0.75 4.49 5.00 3k4wD1 SER 46 HB2 0.00 0.14 -0.07 -0.04 3.95 3.98 3k4wD1 SER 46 HB3 0.00 0.00 -0.08 -0.04 3.93 3.82 3k4wD1 LEU 47 H -0.03 0.31 0.19 -0.55 8.37 8.29 3k4wD1 LEU 47 HA -0.18 0.09 0.38 -0.75 4.35 3.88 3k4wD1 LEU 47 HB2 -0.07 0.20 -0.03 -0.04 1.64 1.70 3k4wD1 LEU 47 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 3k4wD1 LEU 47 HG -0.42 -0.02 -0.20 -0.04 1.64 0.96 3k4wD1 LEU 47 HD13 -0.33 -0.00 -0.17 -0.04 0.93 0.39 3k4wD1 LEU 47 HD23 0.07 0.02 -0.09 -0.04 0.89 0.85 3k4wD1 GLU 48 H 0.03 0.13 -0.04 -0.55 8.60 8.18 3k4wD1 GLU 48 HA 0.25 0.15 0.54 -0.75 4.29 4.48 3k4wD1 GLU 48 HB2 0.06 0.01 -0.01 -0.04 2.09 2.11 3k4wD1 GLU 48 HB3 0.10 0.07 0.06 -0.04 1.99 2.18 3k4wD1 GLU 48 HG2 0.10 -0.12 0.07 -0.04 2.34 2.34 3k4wD1 GLU 48 HG3 0.08 0.06 0.03 -0.04 2.34 2.46 3k4wD1 LEU 49 H 0.01 0.10 -0.38 -0.55 8.37 7.54 3k4wD1 LEU 49 HA 0.03 0.13 0.65 -0.75 4.35 4.40 3k4wD1 LEU 49 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 3k4wD1 LEU 49 HB3 0.01 0.00 0.07 -0.04 1.64 1.69 3k4wD1 LEU 49 HG 0.02 0.06 0.03 -0.04 1.64 1.70 3k4wD1 LEU 49 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3k4wD1 LEU 49 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 3k4wD1 MET 50 H -0.06 0.52 -0.04 -0.55 8.47 8.34 3k4wD1 MET 50 HA -0.09 -0.09 0.43 -0.75 4.52 4.02 3k4wD1 MET 50 HB2 -0.07 0.05 0.07 -0.04 2.15 2.16 3k4wD1 MET 50 HB3 -0.34 0.17 0.13 -0.04 2.03 1.95 3k4wD1 MET 50 HG2 -0.43 -0.06 -0.06 -0.04 2.63 2.04 3k4wD1 MET 50 HG3 -0.41 -0.04 -0.07 -0.04 2.56 2.00 3k4wD1 MET 50 HE3 -0.53 0.02 -0.22 -0.04 2.10 1.32 3k4wD1 PHE 51 H -0.10 0.48 -0.22 -0.55 8.34 7.95 3k4wD1 PHE 51 HA -0.11 0.05 0.29 -0.75 4.62 4.09 3k4wD1 PHE 51 HB2 -0.08 0.05 0.13 -0.04 3.15 3.20 3k4wD1 PHE 51 HB3 -0.10 0.02 -0.03 -0.04 3.06 2.91 3k4wD1 PHE 51 HD2 -0.17 -0.04 -0.05 -0.04 7.28 6.98 3k4wD1 PHE 51 HE2 -0.62 0.01 -0.08 -0.04 7.38 6.65 3k4wD1 PHE 51 HZ -0.98 0.03 -0.07 -0.04 7.32 6.26 3k4wD1 GLU 52 H 0.08 0.29 -0.29 -0.55 8.60 8.13 3k4wD1 GLU 52 HA 0.03 0.08 0.62 -0.75 4.29 4.26 3k4wD1 GLU 52 HB2 0.03 0.09 0.22 -0.04 2.09 2.39 3k4wD1 GLU 52 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 3k4wD1 GLU 52 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 3k4wD1 GLU 52 HG3 0.04 0.07 0.08 -0.04 2.34 2.49 3k4wD1 GLU 53 H -0.00 0.52 -0.04 -0.55 8.60 8.53 3k4wD1 GLU 53 HA 0.00 0.01 0.41 -0.75 4.29 3.96 3k4wD1 GLU 53 HB2 -0.06 0.19 0.24 -0.04 2.09 2.42 3k4wD1 GLU 53 HB3 -0.03 -0.16 0.05 -0.04 1.99 1.81 3k4wD1 GLU 53 HG2 0.02 -0.04 0.09 -0.04 2.34 2.36 3k4wD1 GLU 53 HG3 0.01 0.08 0.09 -0.04 2.34 2.48 3k4wD1 MET 54 H -0.04 0.65 -0.11 -0.55 8.47 8.41 3k4wD1 MET 54 HA -0.05 -0.07 0.41 -0.75 4.52 4.05 3k4wD1 MET 54 HB2 -0.05 0.07 0.07 -0.04 2.15 2.19 3k4wD1 MET 54 HB3 0.03 0.14 0.06 -0.04 2.03 2.21 3k4wD1 MET 54 HG2 -0.04 0.17 -0.09 -0.04 2.63 2.63 3k4wD1 MET 54 HG3 -0.12 -0.15 -0.07 -0.04 2.56 2.18 3k4wD1 MET 54 HE3 -0.11 0.06 -0.30 -0.04 2.10 1.71 3k4wD1 ALA 55 H 0.01 0.52 -0.04 -0.55 8.40 8.35 3k4wD1 ALA 55 HA -0.02 0.10 0.44 -0.75 4.34 4.11 3k4wD1 ALA 55 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3k4wD1 ALA 56 H 0.00 0.56 -0.12 -0.55 8.40 8.30 3k4wD1 ALA 56 HA 0.01 0.05 0.45 -0.75 4.34 4.09 3k4wD1 ALA 56 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3k4wD1 ALA 57 H 0.01 0.34 -0.39 -0.55 8.40 7.81 3k4wD1 ALA 57 HA 0.04 0.06 0.38 -0.75 4.34 4.07 3k4wD1 ALA 57 HB3 0.05 -0.04 -0.02 -0.04 1.41 1.37 3k4wD1 GLY 58 H -0.00 0.24 -0.43 -0.55 8.43 7.69 3k4wD1 GLY 58 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 3k4wD1 GLY 58 HA3 -0.02 0.14 0.70 -0.51 4.01 4.32 3k4wD1 ILE 59 H -0.01 0.33 0.01 -0.55 8.25 8.02 3k4wD1 ILE 59 HA -0.03 0.05 0.64 -0.75 4.18 4.09 3k4wD1 ILE 59 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 3k4wD1 ILE 59 HG12 0.06 0.03 -0.16 -0.04 1.49 1.38 3k4wD1 ILE 59 HG13 0.03 0.02 -0.18 -0.04 1.21 1.03 3k4wD1 ILE 59 HG23 0.04 -0.04 -0.20 -0.04 0.93 0.70 3k4wD1 ILE 59 HD13 0.12 -0.04 -0.06 -0.04 0.88 0.86 3k4wD1 GLU 60 H -0.03 0.41 0.42 -0.55 8.60 8.86 3k4wD1 GLU 60 HA -0.05 0.09 0.60 -0.75 4.29 4.18 3k4wD1 GLU 60 HB2 -0.05 0.02 0.06 -0.04 2.09 2.07 3k4wD1 GLU 60 HB3 -0.04 0.00 0.20 -0.04 1.99 2.11 3k4wD1 GLU 60 HG2 -0.04 0.06 -0.17 -0.04 2.34 2.15 3k4wD1 GLU 60 HG3 -0.06 -0.02 0.08 -0.04 2.34 2.30 3k4wD1 GLN 61 H 0.01 0.36 0.33 -0.55 8.47 8.62 3k4wD1 GLN 61 HA -0.10 0.35 0.86 -0.75 4.36 4.71 3k4wD1 GLN 61 HB2 0.11 -0.11 -0.05 -0.04 2.15 2.07 3k4wD1 GLN 61 HB3 0.03 -0.00 -0.03 -0.04 2.02 1.97 3k4wD1 GLN 61 HG2 -0.08 0.29 -0.12 -0.04 2.40 2.45 3k4wD1 GLN 61 HG3 -0.01 -0.19 -0.62 -0.04 2.39 1.53 3k4wD1 GLN 61 HE21 0.06 -0.05 -0.07 -0.04 6.97 6.87 3k4wD1 GLN 61 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 3k4wD1 GLY 62 H 0.02 0.54 0.29 -0.55 8.43 8.74 3k4wD1 GLY 62 HA2 0.08 0.10 0.82 -0.51 4.01 4.51 3k4wD1 GLY 62 HA3 0.11 -0.03 0.26 -0.51 4.01 3.84 3k4wD1 VAL 63 H -0.04 0.69 0.24 -0.55 8.24 8.58 3k4wD1 VAL 63 HA 0.00 0.19 0.79 -0.75 4.13 4.36 3k4wD1 VAL 63 HB -0.52 0.03 0.07 -0.04 2.12 1.67 3k4wD1 VAL 63 HG13 -0.50 0.00 -0.17 -0.04 0.97 0.26 3k4wD1 VAL 63 HG23 -0.43 0.00 -0.20 -0.04 0.95 0.29 3k4wD1 CYS 64 H 0.03 0.74 0.26 -0.55 8.50 8.98 3k4wD1 CYS 64 HA -0.12 0.27 0.84 -0.75 4.58 4.81 3k4wD1 CYS 64 HB2 0.08 -0.02 0.13 -0.04 2.97 3.11 3k4wD1 CYS 64 HB3 0.01 -0.07 -0.00 -0.04 2.97 2.87 3k4wD1 VAL 65 H -0.01 0.21 0.07 -0.55 8.24 7.96 3k4wD1 VAL 65 HA 0.08 0.15 0.87 -0.75 4.13 4.48 3k4wD1 VAL 65 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 3k4wD1 VAL 65 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 3k4wD1 VAL 65 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 3k4wD1 GLY 66 H 0.11 0.18 0.09 -0.55 8.43 8.26 3k4wD1 GLY 66 HA2 0.24 0.14 0.58 -0.51 4.01 4.47 3k4wD1 GLY 66 HA3 -0.02 0.04 0.30 -0.51 4.01 3.83 3k4wD1 ARG 67 H -0.02 0.25 0.11 -0.55 8.46 8.25 3k4wD1 ARG 67 HA 0.07 0.09 0.56 -0.75 4.34 4.31 3k4wD1 ARG 67 HB2 0.07 0.01 -0.07 -0.04 1.90 1.87 3k4wD1 ARG 67 HB3 0.04 0.00 0.13 -0.04 1.80 1.94 3k4wD1 ARG 67 HG2 0.09 -0.01 -0.03 -0.04 1.67 1.67 3k4wD1 ARG 67 HG3 0.10 0.04 0.09 -0.04 1.67 1.86 3k4wD1 ARG 67 HD2 0.08 0.01 -0.07 -0.04 3.22 3.20 3k4wD1 ARG 67 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 3k4wD1 ASN 68 H 0.03 0.14 -0.03 -0.55 8.53 8.12 3k4wD1 ASN 68 HA -0.04 0.31 1.02 -0.75 4.76 5.30 3k4wD1 ASN 68 HB2 -0.04 -0.10 0.08 -0.04 2.88 2.77 3k4wD1 ASN 68 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.75 3k4wD1 ASN 68 HD21 -0.09 -0.00 0.02 -0.04 7.03 6.92 3k4wD1 ASN 68 HD22 -0.06 -0.00 0.11 -0.04 7.74 7.75 3k4wD1 SER 69 H -0.05 0.14 -0.06 -0.55 8.46 7.94 3k4wD1 SER 69 HA -0.07 0.29 0.97 -0.75 4.49 4.92 3k4wD1 SER 69 HB2 -0.19 -0.08 0.08 -0.04 3.95 3.72 3k4wD1 SER 69 HB3 -0.12 0.04 -0.06 -0.04 3.93 3.74 3k4wD1 SER 70 H -0.05 0.19 0.21 -0.55 8.46 8.27 3k4wD1 SER 70 HA -0.04 0.01 0.41 -0.75 4.49 4.11 3k4wD1 SER 70 HB2 -0.05 0.02 -0.21 -0.04 3.95 3.67 3k4wD1 SER 70 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 3k4wD1 VAL 71 H -0.02 0.19 -0.04 -0.55 8.24 7.81 3k4wD1 VAL 71 HA -0.01 0.08 0.41 -0.75 4.13 3.86 3k4wD1 VAL 71 HB -0.00 0.02 -0.21 -0.04 2.12 1.89 3k4wD1 VAL 71 HG13 0.01 -0.07 -0.22 -0.04 0.97 0.65 3k4wD1 VAL 71 HG23 -0.00 0.07 0.11 -0.04 0.95 1.08 3k4wD1 LEU 72 H -0.00 0.16 0.14 -0.55 8.37 8.13 3k4wD1 LEU 72 HA -0.00 0.04 0.51 -0.75 4.35 4.15 3k4wD1 LEU 72 HB2 0.00 -0.03 0.22 -0.04 1.64 1.79 3k4wD1 LEU 72 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 3k4wD1 LEU 72 HG 0.01 0.01 0.03 -0.04 1.64 1.64 3k4wD1 LEU 72 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 3k4wD1 LEU 72 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.89 3k4wD1 GLY 73 H 0.01 0.19 0.15 -0.55 8.43 8.23 3k4wD1 GLY 73 HA2 0.03 0.21 0.28 -0.51 4.01 4.02 3k4wD1 GLY 73 HA3 0.02 0.12 0.83 -0.51 4.01 4.47 3k4wD1 SER 74 H -0.01 0.41 -0.15 -0.55 8.46 8.17 3k4wD1 SER 74 HA -0.00 0.17 0.73 -0.75 4.49 4.64 3k4wD1 SER 74 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 3k4wD1 SER 74 HB3 -0.04 0.05 -0.29 -0.04 3.93 3.61 3k4wD1 VAL 75 H -0.05 0.34 0.23 -0.55 8.24 8.21 3k4wD1 VAL 75 HA -0.14 0.13 0.86 -0.75 4.13 4.22 3k4wD1 VAL 75 HB -0.19 0.13 -0.11 -0.04 2.12 1.91 3k4wD1 VAL 75 HG13 -0.27 0.01 0.09 -0.04 0.97 0.76 3k4wD1 VAL 75 HG23 -0.71 -0.01 -0.27 -0.04 0.95 -0.08 3k4wD1 SER 76 H -0.11 0.14 0.06 -0.55 8.46 8.00 3k4wD1 SER 76 HA -0.07 0.18 0.29 -0.75 4.49 4.13 3k4wD1 SER 76 HB2 -0.06 -0.04 0.18 -0.04 3.95 3.99 3k4wD1 SER 76 HB3 -0.06 0.13 0.14 -0.04 3.93 4.10 3k4wD1 ASN 77 H -0.06 0.20 0.22 -0.55 8.53 8.35 3k4wD1 ASN 77 HA -0.05 0.13 0.74 -0.75 4.76 4.83 3k4wD1 ASN 77 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 3k4wD1 ASN 77 HB3 -0.02 0.12 0.05 -0.04 2.79 2.90 3k4wD1 ASN 77 HD21 -0.02 0.54 0.18 -0.04 7.03 7.68 3k4wD1 ASN 77 HD22 -0.03 -0.02 0.10 -0.04 7.74 7.75 3k4wD1 ALA 78 H -0.05 0.09 -0.06 -0.55 8.40 7.83 3k4wD1 ALA 78 HA -0.03 0.17 0.42 -0.75 4.34 4.15 3k4wD1 ALA 78 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 3k4wD1 ASP 79 H -0.09 0.04 -0.47 -0.55 8.40 7.33 3k4wD1 ASP 79 HA -0.07 0.10 0.53 -0.75 4.63 4.44 3k4wD1 ASP 79 HB2 -0.17 0.07 0.08 -0.04 2.71 2.65 3k4wD1 ASP 79 HB3 -0.21 -0.06 0.00 -0.04 2.70 2.39 3k4wD1 VAL 80 H -0.14 0.46 -0.06 -0.55 8.24 7.95 3k4wD1 VAL 80 HA -0.07 0.03 0.49 -0.75 4.13 3.83 3k4wD1 VAL 80 HB -0.04 0.07 0.19 -0.04 2.12 2.30 3k4wD1 VAL 80 HG13 0.09 0.07 -0.01 -0.04 0.97 1.08 3k4wD1 VAL 80 HG23 -0.19 0.03 -0.02 -0.04 0.95 0.72 3k4wD1 ALA 81 H -0.02 0.47 -0.16 -0.55 8.40 8.14 3k4wD1 ALA 81 HA 0.04 0.10 0.49 -0.75 4.34 4.22 3k4wD1 ALA 81 HB3 0.00 0.05 0.09 -0.04 1.41 1.52 3k4wD1 ALA 82 H -0.01 0.29 -0.24 -0.55 8.40 7.89 3k4wD1 ALA 82 HA 0.00 0.08 0.46 -0.75 4.34 4.13 3k4wD1 ALA 82 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 3k4wD1 VAL 83 H 0.04 0.29 -0.41 -0.55 8.24 7.61 3k4wD1 VAL 83 HA 0.13 0.01 0.44 -0.75 4.13 3.95 3k4wD1 VAL 83 HB 0.12 0.13 0.11 -0.04 2.12 2.44 3k4wD1 VAL 83 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 3k4wD1 VAL 83 HG23 0.13 0.07 -0.01 -0.04 0.95 1.10 3k4wD1 ALA 84 H 0.12 0.43 -0.02 -0.55 8.40 8.39 3k4wD1 ALA 84 HA 0.27 0.04 0.37 -0.75 4.34 4.26 3k4wD1 ALA 84 HB3 0.11 0.02 0.07 -0.04 1.41 1.58 3k4wD1 LYS 85 H 0.05 0.67 -0.17 -0.55 8.42 8.41 3k4wD1 LYS 85 HA 0.02 0.08 0.60 -0.75 4.32 4.27 3k4wD1 LYS 85 HB2 0.01 0.00 0.09 -0.04 1.87 1.94 3k4wD1 LYS 85 HB3 0.01 0.13 0.13 -0.04 1.79 2.02 3k4wD1 LYS 85 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.23 3k4wD1 LYS 85 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.37 3k4wD1 LYS 85 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 3k4wD1 LYS 85 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 3k4wD1 LYS 85 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3k4wD1 LYS 85 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3k4wD1 ALA 86 H -0.01 0.31 -0.34 -0.55 8.40 7.82 3k4wD1 ALA 86 HA -0.19 -0.01 0.56 -0.75 4.34 3.95 3k4wD1 ALA 86 HB3 -0.22 -0.01 0.15 -0.04 1.41 1.29 3k4wD1 TYR 87 H 0.17 0.49 -0.22 -0.55 8.29 8.18 3k4wD1 TYR 87 HA 0.01 0.13 0.56 -0.75 4.56 4.50 3k4wD1 TYR 87 HB2 0.23 -0.03 0.16 -0.04 3.06 3.38 3k4wD1 TYR 87 HB3 -0.04 -0.06 0.12 -0.04 2.98 2.96 3k4wD1 TYR 87 HD2 0.21 0.03 -0.03 -0.04 7.15 7.32 3k4wD1 TYR 87 HE2 0.15 -0.07 -0.05 -0.04 6.85 6.83 3k4wD1 PRO 88 HA 0.04 0.28 0.26 -0.51 4.44 4.51 3k4wD1 PRO 88 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 3k4wD1 PRO 88 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 3k4wD1 PRO 88 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.96 3k4wD1 PRO 88 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3k4wD1 PRO 88 HD2 0.00 -0.01 0.05 -0.04 3.68 3.68 3k4wD1 PRO 88 HD3 -0.02 0.32 -0.18 -0.04 3.65 3.73 3k4wD1 ASP 89 H -0.03 0.08 -0.23 -0.55 8.40 7.67 3k4wD1 ASP 89 HA -0.07 0.16 0.68 -0.75 4.63 4.64 3k4wD1 ASP 89 HB2 -0.07 0.02 0.11 -0.04 2.71 2.73 3k4wD1 ASP 89 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.65 3k4wD1 LYS 90 H -0.14 0.44 -0.11 -0.55 8.42 8.05 3k4wD1 LYS 90 HA -0.29 0.32 1.01 -0.75 4.32 4.60 3k4wD1 LYS 90 HB2 -0.58 0.07 0.09 -0.04 1.87 1.41 3k4wD1 LYS 90 HB3 -0.75 -0.07 0.02 -0.04 1.79 0.95 3k4wD1 LYS 90 HG2 -0.21 -0.11 -0.30 -0.04 1.46 0.80 3k4wD1 LYS 90 HG3 -0.37 -0.07 -0.05 -0.04 1.46 0.93 3k4wD1 LYS 90 HD2 -0.37 -0.09 -0.03 -0.04 1.69 1.15 3k4wD1 LYS 90 HD3 -0.19 -0.00 0.00 -0.04 1.68 1.45 3k4wD1 LYS 90 HE2 -0.17 0.31 -0.04 -0.04 2.99 3.05 3k4wD1 LYS 90 HE3 -0.17 -0.13 -0.08 -0.04 2.99 2.58 3k4wD1 PHE 91 H -0.09 0.37 0.16 -0.55 8.34 8.22 3k4wD1 PHE 91 HA -0.10 0.26 1.15 -0.75 4.62 5.17 3k4wD1 PHE 91 HB2 0.07 -0.00 -0.05 -0.04 3.15 3.12 3k4wD1 PHE 91 HB3 0.03 -0.01 -0.13 -0.04 3.06 2.91 3k4wD1 PHE 91 HD2 0.10 0.10 -0.14 -0.04 7.28 7.30 3k4wD1 PHE 91 HE2 -0.13 -0.04 -0.16 -0.04 7.38 7.01 3k4wD1 PHE 91 HZ -0.46 -0.08 -0.14 -0.04 7.32 6.59 3k4wD1 HIS 92 H 0.11 0.56 0.33 -0.55 8.41 8.86 3k4wD1 HIS 92 HA 0.07 0.23 0.81 -0.75 4.63 4.98 3k4wD1 HIS 92 HB2 -0.03 -0.10 0.10 -0.04 3.26 3.20 3k4wD1 HIS 92 HB3 -0.01 0.07 -0.01 -0.04 3.20 3.20 3k4wD1 HIS 92 HD2 0.01 -0.09 -0.24 -0.04 6.97 6.61 3k4wD1 HIS 92 HE1 0.02 0.02 -0.09 -0.04 7.75 7.66 3k4wD1 PRO 93 HA 0.10 0.10 0.61 -0.51 4.44 4.73 3k4wD1 PRO 93 HB2 0.06 -0.05 -0.14 -0.04 2.28 2.11 3k4wD1 PRO 93 HB3 0.08 0.06 -0.07 -0.04 2.02 2.05 3k4wD1 PRO 93 HG2 0.07 -0.01 0.08 -0.04 2.03 2.13 3k4wD1 PRO 93 HG3 0.07 0.09 0.04 -0.04 2.03 2.19 3k4wD1 PRO 93 HD2 0.15 0.10 0.26 -0.04 3.68 4.15 3k4wD1 PRO 93 HD3 0.12 0.29 0.24 -0.04 3.65 4.26 3k4wD1 VAL 94 H 0.07 0.42 0.30 -0.55 8.24 8.48 3k4wD1 VAL 94 HA 0.03 0.19 0.82 -0.75 4.13 4.42 3k4wD1 VAL 94 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 3k4wD1 VAL 94 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.58 3k4wD1 VAL 94 HG23 -0.06 0.02 -0.29 -0.04 0.95 0.58 3k4wD1 GLY 95 H 0.04 0.67 0.25 -0.55 8.43 8.85 3k4wD1 GLY 95 HA2 0.02 -0.00 0.78 -0.51 4.01 4.30 3k4wD1 GLY 95 HA3 0.03 0.06 0.33 -0.51 4.01 3.92 3k4wD1 SER 96 H 0.02 0.07 0.18 -0.55 8.46 8.18 3k4wD1 SER 96 HA 0.07 0.35 1.34 -0.75 4.49 5.50 3k4wD1 SER 96 HB2 0.11 0.10 0.02 -0.04 3.95 4.15 3k4wD1 SER 96 HB3 0.07 0.07 -0.16 -0.04 3.93 3.87 3k4wD1 ILE 97 H 0.11 0.54 0.25 -0.55 8.25 8.60 3k4wD1 ILE 97 HA -0.05 0.09 0.79 -0.75 4.18 4.25 3k4wD1 ILE 97 HB 0.11 0.06 0.14 -0.04 1.89 2.15 3k4wD1 ILE 97 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 3k4wD1 ILE 97 HG13 0.01 0.01 -0.36 -0.04 1.21 0.83 3k4wD1 ILE 97 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 3k4wD1 ILE 97 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 3k4wD1 GLU 98 H -0.22 0.23 -0.01 -0.55 8.60 8.05 3k4wD1 GLU 98 HA -1.41 0.19 0.55 -0.75 4.29 2.86 3k4wD1 GLU 98 HB2 -0.35 0.03 0.05 -0.04 2.09 1.78 3k4wD1 GLU 98 HB3 -0.32 -0.06 0.12 -0.04 1.99 1.68 3k4wD1 GLU 98 HG2 -0.60 -0.02 -0.26 -0.04 2.34 1.43 3k4wD1 GLU 98 HG3 -1.72 0.05 -0.05 -0.04 2.34 0.58 3k4wD1 ALA 99 H -1.46 0.30 -0.04 -0.55 8.40 6.65 3k4wD1 ALA 99 HA -0.38 0.13 0.69 -0.75 4.34 4.04 3k4wD1 ALA 99 HB3 -0.21 0.01 -0.30 -0.04 1.41 0.87 3k4wD1 ALA 100 H -0.15 0.10 0.10 -0.55 8.40 7.90 3k4wD1 ALA 100 HA -0.02 0.17 0.38 -0.75 4.34 4.12 3k4wD1 ALA 100 HB3 -0.03 0.00 0.11 -0.04 1.41 1.44 3k4wD1 THR 101 H -0.06 0.00 0.06 -0.55 8.28 7.73 3k4wD1 THR 101 HA -0.00 0.27 0.57 -0.75 4.39 4.47 3k4wD1 THR 101 HB -0.02 0.06 0.09 -0.04 4.32 4.42 3k4wD1 THR 101 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 3k4wD1 ARG 102 H -0.00 0.25 0.17 -0.55 8.46 8.32 3k4wD1 ARG 102 HA -0.02 0.15 0.33 -0.75 4.34 4.04 3k4wD1 ARG 102 HB2 0.01 0.16 0.17 -0.04 1.90 2.20 3k4wD1 ARG 102 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.87 3k4wD1 ARG 102 HG2 -0.03 -0.04 -0.35 -0.04 1.67 1.21 3k4wD1 ARG 102 HG3 -0.02 0.00 0.01 -0.04 1.67 1.62 3k4wD1 ARG 102 HD2 0.01 0.04 -0.03 -0.04 3.22 3.21 3k4wD1 ARG 102 HD3 0.02 0.05 0.03 -0.04 3.22 3.29 3k4wD1 LYS 103 H -0.03 0.09 -0.24 -0.55 8.42 7.68 3k4wD1 LYS 103 HA -0.05 0.15 0.44 -0.75 4.32 4.10 3k4wD1 LYS 103 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.83 3k4wD1 LYS 103 HB3 -0.04 0.07 -0.01 -0.04 1.79 1.77 3k4wD1 LYS 103 HG2 -0.03 0.06 0.00 -0.04 1.46 1.44 3k4wD1 LYS 103 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.34 3k4wD1 LYS 103 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3k4wD1 LYS 103 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3k4wD1 LYS 103 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 3k4wD1 LYS 103 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3k4wD1 GLU 104 H -0.06 0.09 -0.19 -0.55 8.60 7.90 3k4wD1 GLU 104 HA -0.07 0.11 0.49 -0.75 4.29 4.06 3k4wD1 GLU 104 HB2 -0.08 0.09 0.13 -0.04 2.09 2.19 3k4wD1 GLU 104 HB3 -0.12 0.03 -0.07 -0.04 1.99 1.80 3k4wD1 GLU 104 HG2 -0.08 0.09 0.07 -0.04 2.34 2.38 3k4wD1 GLU 104 HG3 -0.06 -0.00 0.06 -0.04 2.34 2.30 3k4wD1 ALA 105 H -0.08 0.35 -0.36 -0.55 8.40 7.77 3k4wD1 ALA 105 HA -0.11 0.06 0.28 -0.75 4.34 3.82 3k4wD1 ALA 105 HB3 -0.07 0.06 -0.02 -0.04 1.41 1.33 3k4wD1 MET 106 H -0.10 0.42 -0.09 -0.55 8.47 8.16 3k4wD1 MET 106 HA -0.22 0.00 0.40 -0.75 4.52 3.95 3k4wD1 MET 106 HB2 -0.11 0.00 0.17 -0.04 2.15 2.17 3k4wD1 MET 106 HB3 -0.19 0.00 0.02 -0.04 2.03 1.83 3k4wD1 MET 106 HG2 -0.10 0.32 0.10 -0.04 2.63 2.90 3k4wD1 MET 106 HG3 -0.11 -0.03 -0.02 -0.04 2.56 2.36 3k4wD1 MET 106 HE3 -0.52 0.01 -0.02 -0.04 2.10 1.52 3k4wD1 ALA 107 H -0.09 0.59 -0.12 -0.55 8.40 8.23 3k4wD1 ALA 107 HA -0.07 0.05 0.54 -0.75 4.34 4.11 3k4wD1 ALA 107 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 3k4wD1 GLN 108 H -0.09 0.33 -0.41 -0.55 8.47 7.76 3k4wD1 GLN 108 HA -0.06 0.03 0.52 -0.75 4.36 4.10 3k4wD1 GLN 108 HB2 -0.08 0.07 0.14 -0.04 2.15 2.24 3k4wD1 GLN 108 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 3k4wD1 GLN 108 HG2 -0.08 -0.06 0.04 -0.04 2.40 2.26 3k4wD1 GLN 108 HG3 -0.09 0.19 0.07 -0.04 2.39 2.51 3k4wD1 GLN 108 HE21 -0.22 0.51 0.03 -0.04 6.97 7.25 3k4wD1 GLN 108 HE22 -0.13 -0.05 -0.01 -0.04 7.69 7.46 3k4wD1 MET 109 H -0.09 0.56 -0.01 -0.55 8.47 8.38 3k4wD1 MET 109 HA -0.02 0.05 0.49 -0.75 4.52 4.28 3k4wD1 MET 109 HB2 -0.12 -0.01 0.08 -0.04 2.15 2.05 3k4wD1 MET 109 HB3 -0.23 0.07 0.16 -0.04 2.03 1.98 3k4wD1 MET 109 HG2 -0.17 0.02 -0.11 -0.04 2.63 2.33 3k4wD1 MET 109 HG3 0.01 -0.00 -0.41 -0.04 2.56 2.12 3k4wD1 MET 109 HE3 0.14 0.02 -0.12 -0.04 2.10 2.10 3k4wD1 GLN 110 H -0.10 0.56 -0.09 -0.55 8.47 8.30 3k4wD1 GLN 110 HA -0.02 0.06 0.44 -0.75 4.36 4.09 3k4wD1 GLN 110 HB2 -0.07 0.04 0.12 -0.04 2.15 2.20 3k4wD1 GLN 110 HB3 -0.05 0.08 0.08 -0.04 2.02 2.09 3k4wD1 GLN 110 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.29 3k4wD1 GLN 110 HG3 -0.02 -0.01 -0.15 -0.04 2.39 2.17 3k4wD1 GLN 110 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 3k4wD1 GLN 110 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 3k4wD1 GLU 111 H -0.04 0.44 -0.25 -0.55 8.60 8.20 3k4wD1 GLU 111 HA -0.02 0.03 0.44 -0.75 4.29 3.99 3k4wD1 GLU 111 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 3k4wD1 GLU 111 HB3 -0.03 0.09 0.17 -0.04 1.99 2.18 3k4wD1 GLU 111 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.18 3k4wD1 GLU 111 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 3k4wD1 ILE 112 H -0.01 0.54 -0.19 -0.55 8.25 8.03 3k4wD1 ILE 112 HA 0.00 -0.10 0.38 -0.75 4.18 3.71 3k4wD1 ILE 112 HB 0.01 0.18 0.20 -0.04 1.89 2.24 3k4wD1 ILE 112 HG12 0.01 -0.15 0.04 -0.04 1.49 1.34 3k4wD1 ILE 112 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.20 3k4wD1 ILE 112 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 3k4wD1 ILE 112 HD13 0.01 0.03 -0.31 -0.04 0.88 0.56 3k4wD1 LEU 113 H 0.02 0.55 -0.09 -0.55 8.37 8.30 3k4wD1 LEU 113 HA 0.04 0.27 0.32 -0.75 4.35 4.23 3k4wD1 LEU 113 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 3k4wD1 LEU 113 HB3 0.05 -0.01 0.05 -0.04 1.64 1.69 3k4wD1 LEU 113 HG 0.07 0.11 0.00 -0.04 1.64 1.79 3k4wD1 LEU 113 HD13 0.17 -0.03 -0.06 -0.04 0.93 0.96 3k4wD1 LEU 113 HD23 0.08 0.04 -0.03 -0.04 0.89 0.93 3k4wD1 ASP 114 H 0.01 0.35 -0.37 -0.55 8.40 7.84 3k4wD1 ASP 114 HA 0.01 0.06 0.40 -0.75 4.63 4.34 3k4wD1 ASP 114 HB2 -0.00 0.05 0.19 -0.04 2.71 2.90 3k4wD1 ASP 114 HB3 -0.00 -0.08 0.07 -0.04 2.70 2.65 3k4wD1 LEU 115 H 0.01 0.49 -0.14 -0.55 8.37 8.18 3k4wD1 LEU 115 HA 0.00 0.01 0.54 -0.75 4.35 4.16 3k4wD1 LEU 115 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 3k4wD1 LEU 115 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 3k4wD1 LEU 115 HG -0.01 0.10 -0.00 -0.04 1.64 1.69 3k4wD1 LEU 115 HD13 -0.02 -0.02 -0.26 -0.04 0.93 0.59 3k4wD1 LEU 115 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3k4wD1 GLY 116 H 0.02 0.29 -0.87 -0.55 8.43 7.32 3k4wD1 GLY 116 HA2 0.02 0.12 0.28 -0.51 4.01 3.92 3k4wD1 GLY 116 HA3 0.02 -0.02 0.47 -0.51 4.01 3.97 3k4wD1 ILE 117 H 0.03 0.26 -0.26 -0.55 8.25 7.72 3k4wD1 ILE 117 HA 0.04 0.14 0.63 -0.75 4.18 4.24 3k4wD1 ILE 117 HB 0.03 0.03 -0.03 -0.04 1.89 1.87 3k4wD1 ILE 117 HG12 0.04 0.02 -0.14 -0.04 1.49 1.36 3k4wD1 ILE 117 HG13 0.02 0.09 -0.19 -0.04 1.21 1.09 3k4wD1 ILE 117 HG23 0.04 0.02 -0.18 -0.04 0.93 0.77 3k4wD1 ILE 117 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 3k4wD1 ARG 118 H 0.04 0.12 0.16 -0.55 8.46 8.22 3k4wD1 ARG 118 HA 0.04 0.20 0.95 -0.75 4.34 4.77 3k4wD1 ARG 118 HB2 0.03 -0.08 -0.02 -0.04 1.90 1.79 3k4wD1 ARG 118 HB3 0.02 0.13 0.21 -0.04 1.80 2.13 3k4wD1 ARG 118 HG2 0.03 -0.01 -0.45 -0.04 1.67 1.21 3k4wD1 ARG 118 HG3 0.02 0.11 -0.09 -0.04 1.67 1.68 3k4wD1 ARG 118 HD2 0.03 0.06 0.03 -0.04 3.22 3.30 3k4wD1 ARG 118 HD3 0.04 0.09 -0.11 -0.04 3.22 3.20 3k4wD1 ILE 119 H 0.04 0.09 0.18 -0.55 8.25 8.01 3k4wD1 ILE 119 HA 0.04 0.35 0.96 -0.75 4.18 4.77 3k4wD1 ILE 119 HB 0.02 -0.08 0.08 -0.04 1.89 1.87 3k4wD1 ILE 119 HG12 0.02 0.14 -0.01 -0.04 1.49 1.60 3k4wD1 ILE 119 HG13 0.01 -0.04 -0.26 -0.04 1.21 0.88 3k4wD1 ILE 119 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 3k4wD1 ILE 119 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 3k4wD1 VAL 120 H 0.06 0.62 0.27 -0.55 8.24 8.65 3k4wD1 VAL 120 HA 0.06 0.27 1.24 -0.75 4.13 4.95 3k4wD1 VAL 120 HB 0.07 0.01 -0.18 -0.04 2.12 1.98 3k4wD1 VAL 120 HG13 0.10 0.03 -0.07 -0.04 0.97 0.99 3k4wD1 VAL 120 HG23 0.08 0.00 -0.08 -0.04 0.95 0.92 3k4wD1 ASN 121 H 0.08 0.68 0.38 -0.55 8.53 9.13 3k4wD1 ASN 121 HA 0.09 0.32 1.04 -0.75 4.76 5.45 3k4wD1 ASN 121 HB2 0.07 0.01 -0.20 -0.04 2.88 2.72 3k4wD1 ASN 121 HB3 0.08 -0.08 -0.09 -0.04 2.79 2.66 3k4wD1 ASN 121 HD21 0.08 -0.00 -0.19 -0.04 7.03 6.87 3k4wD1 ASN 121 HD22 0.09 -0.06 -0.18 -0.04 7.74 7.56 3k4wD1 LEU 122 H 0.11 0.88 0.43 -0.55 8.37 9.25 3k4wD1 LEU 122 HA 0.25 0.16 1.10 -0.75 4.35 5.11 3k4wD1 LEU 122 HB2 0.15 0.02 0.20 -0.04 1.64 1.97 3k4wD1 LEU 122 HB3 0.15 -0.05 0.10 -0.04 1.64 1.79 3k4wD1 LEU 122 HG 0.18 0.03 -0.23 -0.04 1.64 1.58 3k4wD1 LEU 122 HD13 0.25 0.00 -0.05 -0.04 0.93 1.09 3k4wD1 LEU 122 HD23 0.25 0.03 0.02 -0.04 0.89 1.15 3k4wD1 GLU 123 H 0.25 0.20 0.09 -0.55 8.60 8.59 3k4wD1 GLU 123 HA -0.06 0.15 0.80 -0.75 4.29 4.43 3k4wD1 GLU 123 HB2 0.17 -0.02 0.11 -0.04 2.09 2.31 3k4wD1 GLU 123 HB3 0.03 0.03 0.18 -0.04 1.99 2.18 3k4wD1 GLU 123 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 3k4wD1 GLU 123 HG3 0.09 -0.04 -0.46 -0.04 2.34 1.88 3k4wD1 PRO 124 HA -3.05 0.00 0.20 -0.51 4.44 1.08 3k4wD1 PRO 124 HB2 -0.56 0.24 -0.14 -0.04 2.28 1.78 3k4wD1 PRO 124 HB3 -1.45 -0.00 0.04 -0.04 2.02 0.57 3k4wD1 PRO 124 HG2 -0.22 0.01 -0.10 -0.04 2.03 1.69 3k4wD1 PRO 124 HG3 -0.35 0.03 -0.01 -0.04 2.03 1.67 3k4wD1 PRO 124 HD2 -0.18 0.21 0.10 -0.04 3.68 3.78 3k4wD1 PRO 124 HD3 -0.16 0.04 -0.44 -0.04 3.65 3.05 3k4wD1 GLY 125 H -0.26 0.17 -0.05 -0.55 8.43 7.75 3k4wD1 GLY 125 HA2 -0.31 -0.05 0.63 -0.51 4.01 3.77 3k4wD1 GLY 125 HA3 -0.21 0.32 0.59 -0.51 4.01 4.20 3k4wD1 VAL 126 H -0.23 0.37 -0.19 -0.55 8.24 7.63 3k4wD1 VAL 126 HA -0.05 0.24 0.94 -0.75 4.13 4.51 3k4wD1 VAL 126 HB 0.05 -0.05 0.10 -0.04 2.12 2.18 3k4wD1 VAL 126 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 3k4wD1 VAL 126 HG23 0.09 0.00 -0.04 -0.04 0.95 0.96 3k4wD1 TRP 127 H -0.16 0.18 -0.21 -0.55 7.97 7.23 3k4wD1 TRP 127 HA -0.01 0.02 0.65 -0.75 4.62 4.52 3k4wD1 TRP 127 HB2 -0.01 0.25 -0.13 -0.04 3.23 3.30 3k4wD1 TRP 127 HB3 -0.01 -0.16 -0.05 -0.04 3.23 2.97 3k4wD1 TRP 127 HD1 -0.00 0.03 -0.16 -0.04 7.22 7.05 3k4wD1 TRP 127 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.10 3k4wD1 TRP 127 HE3 0.00 0.16 -0.01 -0.04 7.59 7.71 3k4wD1 TRP 127 HZ2 0.01 0.19 0.10 -0.04 7.44 7.70 3k4wD1 TRP 127 HZ3 -0.00 0.07 0.00 -0.04 7.13 7.16 3k4wD1 TRP 127 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 3k4wD1 ALA 128 H 0.15 0.07 0.06 -0.55 8.40 8.13 3k4wD1 ALA 128 HA 0.07 0.09 0.33 -0.75 4.34 4.08 3k4wD1 ALA 128 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 3k4wD1 THR 129 H 0.18 0.01 -0.41 -0.55 8.28 7.51 3k4wD1 THR 129 HA 0.07 0.18 0.70 -0.75 4.39 4.59 3k4wD1 THR 129 HB 0.14 -0.09 0.06 -0.04 4.32 4.38 3k4wD1 THR 129 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 3k4wD1 PRO 130 HA -0.03 0.21 0.32 -0.51 4.44 4.43 3k4wD1 PRO 130 HB2 -0.14 -0.15 0.05 -0.04 2.28 2.00 3k4wD1 PRO 130 HB3 -0.28 0.21 0.19 -0.04 2.02 2.10 3k4wD1 PRO 130 HG2 -0.10 -0.08 0.07 -0.04 2.03 1.87 3k4wD1 PRO 130 HG3 -0.06 0.24 -0.03 -0.04 2.03 2.14 3k4wD1 PRO 130 HD2 0.02 -0.02 0.15 -0.04 3.68 3.78 3k4wD1 PRO 130 HD3 0.03 0.22 0.07 -0.04 3.65 3.93 3k4wD1 MET 131 H -0.19 0.54 0.20 -0.55 8.47 8.47 3k4wD1 MET 131 HA -0.03 0.06 0.22 -0.75 4.52 4.02 3k4wD1 MET 131 HB2 0.01 -0.12 0.20 -0.04 2.15 2.19 3k4wD1 MET 131 HB3 0.05 0.10 0.12 -0.04 2.03 2.26 3k4wD1 MET 131 HG2 -0.18 0.03 0.03 -0.04 2.63 2.47 3k4wD1 MET 131 HG3 -0.12 0.10 -0.11 -0.04 2.56 2.40 3k4wD1 MET 131 HE3 0.31 0.04 -0.01 -0.04 2.10 2.40 3k4wD1 HIS 132 H -0.11 0.09 0.08 -0.55 8.41 7.93 3k4wD1 HIS 132 HA -0.23 0.19 0.71 -0.75 4.63 4.55 3k4wD1 HIS 132 HB2 -0.20 -0.03 0.02 -0.04 3.26 3.02 3k4wD1 HIS 132 HB3 -0.56 -0.04 0.05 -0.04 3.20 2.60 3k4wD1 HIS 132 HD2 -0.21 0.00 -0.02 -0.04 6.97 6.69 3k4wD1 HIS 132 HE1 -1.09 -0.10 -0.38 -0.04 7.75 6.14 3k4wD1 VAL 133 H -0.00 0.23 0.10 -0.55 8.24 8.02 3k4wD1 VAL 133 HA 0.09 0.10 0.41 -0.75 4.13 3.98 3k4wD1 VAL 133 HB 0.15 0.07 0.00 -0.04 2.12 2.30 3k4wD1 VAL 133 HG13 0.03 0.02 0.01 -0.04 0.97 0.98 3k4wD1 VAL 133 HG23 0.11 0.02 -0.22 -0.04 0.95 0.82 3k4wD1 ASP 134 H 0.16 -0.01 -0.38 -0.55 8.40 7.62 3k4wD1 ASP 134 HA 0.50 0.27 0.70 -0.75 4.63 5.35 3k4wD1 ASP 134 HB2 0.21 0.02 0.10 -0.04 2.71 2.99 3k4wD1 ASP 134 HB3 0.22 0.25 0.07 -0.04 2.70 3.20 3k4wD1 ASP 135 H 0.14 0.41 -0.44 -0.55 8.40 7.96 3k4wD1 ASP 135 HA 0.04 0.02 0.46 -0.75 4.63 4.39 3k4wD1 ASP 135 HB2 0.06 0.19 0.16 -0.04 2.71 3.07 3k4wD1 ASP 135 HB3 0.07 -0.07 0.05 -0.04 2.70 2.71 3k4wD1 ARG 136 H -0.06 0.17 0.19 -0.55 8.46 8.21 3k4wD1 ARG 136 HA -0.28 0.11 0.41 -0.75 4.34 3.83 3k4wD1 ARG 136 HB2 -0.06 0.04 0.07 -0.04 1.90 1.91 3k4wD1 ARG 136 HB3 -0.11 0.06 0.16 -0.04 1.80 1.88 3k4wD1 ARG 136 HG2 -0.01 -0.10 0.12 -0.04 1.67 1.65 3k4wD1 ARG 136 HG3 0.00 0.02 -0.07 -0.04 1.67 1.59 3k4wD1 ARG 136 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 3k4wD1 ARG 136 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 3k4wD1 ARG 137 H 0.03 0.06 -0.29 -0.55 8.46 7.71 3k4wD1 ARG 137 HA 0.05 0.03 0.33 -0.75 4.34 3.99 3k4wD1 ARG 137 HB2 0.08 0.01 0.03 -0.04 1.90 1.98 3k4wD1 ARG 137 HB3 0.07 0.04 0.03 -0.04 1.80 1.90 3k4wD1 ARG 137 HG2 0.04 -0.04 0.06 -0.04 1.67 1.70 3k4wD1 ARG 137 HG3 0.04 -0.07 0.04 -0.04 1.67 1.64 3k4wD1 ARG 137 HD2 0.07 0.16 0.06 -0.04 3.22 3.47 3k4wD1 ARG 137 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 3k4wD1 LEU 138 H 0.08 0.55 -0.35 -0.55 8.37 8.10 3k4wD1 LEU 138 HA -0.08 0.02 0.54 -0.75 4.35 4.07 3k4wD1 LEU 138 HB2 0.03 0.21 -0.02 -0.04 1.64 1.83 3k4wD1 LEU 138 HB3 -0.67 -0.03 0.03 -0.04 1.64 0.92 3k4wD1 LEU 138 HG 0.06 -0.09 -0.04 -0.04 1.64 1.53 3k4wD1 LEU 138 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3k4wD1 LEU 138 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 3k4wD1 TYR 139 H 0.31 0.37 -0.21 -0.55 8.29 8.21 3k4wD1 TYR 139 HA 0.13 0.04 0.38 -0.75 4.56 4.36 3k4wD1 TYR 139 HB2 0.15 0.20 0.17 -0.04 3.06 3.54 3k4wD1 TYR 139 HB3 0.29 -0.02 -0.01 -0.04 2.98 3.20 3k4wD1 TYR 139 HD2 0.24 -0.02 -0.11 -0.04 7.15 7.21 3k4wD1 TYR 139 HE2 0.19 -0.00 -0.08 -0.04 6.85 6.92 3k4wD1 PRO 140 HA 0.13 0.09 0.48 -0.51 4.44 4.63 3k4wD1 PRO 140 HB2 0.03 -0.01 -0.00 -0.04 2.28 2.25 3k4wD1 PRO 140 HB3 0.06 0.01 0.06 -0.04 2.02 2.12 3k4wD1 PRO 140 HG2 0.06 -0.02 0.05 -0.04 2.03 2.08 3k4wD1 PRO 140 HG3 0.11 0.03 0.02 -0.04 2.03 2.15 3k4wD1 PRO 140 HD2 0.07 0.34 -0.14 -0.04 3.68 3.90 3k4wD1 PRO 140 HD3 0.17 0.20 0.05 -0.04 3.65 4.03 3k4wD1 LEU 141 H -0.10 0.31 -0.35 -0.55 8.37 7.69 3k4wD1 LEU 141 HA 0.03 0.01 0.44 -0.75 4.35 4.08 3k4wD1 LEU 141 HB2 -0.07 -0.10 0.03 -0.04 1.64 1.47 3k4wD1 LEU 141 HB3 -0.20 0.15 0.15 -0.04 1.64 1.70 3k4wD1 LEU 141 HG 0.01 0.07 -0.21 -0.04 1.64 1.47 3k4wD1 LEU 141 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 3k4wD1 LEU 141 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 3k4wD1 TYR 142 H -0.44 0.48 0.01 -0.55 8.29 7.79 3k4wD1 TYR 142 HA -0.30 0.04 0.35 -0.75 4.56 3.90 3k4wD1 TYR 142 HB2 -1.45 0.06 0.10 -0.04 3.06 1.72 3k4wD1 TYR 142 HB3 -1.42 0.03 0.01 -0.04 2.98 1.56 3k4wD1 TYR 142 HD2 -0.33 -0.02 -0.10 -0.04 7.15 6.66 3k4wD1 TYR 142 HE2 0.08 0.08 -0.02 -0.04 6.85 6.95 3k4wD1 ALA 143 H -0.11 0.43 -0.36 -0.55 8.40 7.81 3k4wD1 ALA 143 HA 0.14 0.05 0.43 -0.75 4.34 4.21 3k4wD1 ALA 143 HB3 0.24 0.02 0.06 -0.04 1.41 1.69 3k4wD1 PHE 144 H 0.18 0.45 -0.07 -0.55 8.34 8.35 3k4wD1 PHE 144 HA 0.02 0.02 0.49 -0.75 4.62 4.39 3k4wD1 PHE 144 HB2 0.00 -0.03 0.13 -0.04 3.15 3.21 3k4wD1 PHE 144 HB3 -0.01 0.08 0.18 -0.04 3.06 3.27 3k4wD1 PHE 144 HD2 0.01 0.01 -0.10 -0.04 7.28 7.15 3k4wD1 PHE 144 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 3k4wD1 PHE 144 HZ 0.01 0.03 -0.06 -0.04 7.32 7.25 3k4wD1 CYS 145 H 0.12 0.56 -0.11 -0.55 8.50 8.52 3k4wD1 CYS 145 HA -0.08 0.01 0.43 -0.75 4.58 4.19 3k4wD1 CYS 145 HB2 0.04 0.05 0.13 -0.04 2.97 3.15 3k4wD1 CYS 145 HB3 0.03 0.22 0.00 -0.04 2.97 3.18 3k4wD1 GLU 146 H -0.05 0.66 -0.02 -0.55 8.60 8.65 3k4wD1 GLU 146 HA -0.01 0.07 0.38 -0.75 4.29 3.99 3k4wD1 GLU 146 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 3k4wD1 GLU 146 HB3 0.10 0.04 0.14 -0.04 1.99 2.23 3k4wD1 GLU 146 HG2 0.06 0.04 -0.26 -0.04 2.34 2.14 3k4wD1 GLU 146 HG3 0.07 0.01 -0.38 -0.04 2.34 1.99 3k4wD1 ASP 147 H -0.05 0.51 -0.18 -0.55 8.40 8.13 3k4wD1 ASP 147 HA -0.03 0.00 0.36 -0.75 4.63 4.21 3k4wD1 ASP 147 HB2 -0.11 0.09 0.12 -0.04 2.71 2.76 3k4wD1 ASP 147 HB3 -0.06 -0.08 -0.00 -0.04 2.70 2.52 3k4wD1 ASN 148 H -0.23 0.28 -0.40 -0.55 8.53 7.64 3k4wD1 ASN 148 HA -0.14 0.16 0.94 -0.75 4.76 4.97 3k4wD1 ASN 148 HB2 -0.55 0.13 0.10 -0.04 2.88 2.51 3k4wD1 ASN 148 HB3 -0.25 -0.02 0.10 -0.04 2.79 2.57 3k4wD1 ASN 148 HD21 -0.45 -0.14 -0.04 -0.04 7.03 6.36 3k4wD1 ASN 148 HD22 -1.20 0.44 0.09 -0.04 7.74 7.03 3k4wD1 GLY 149 H -0.07 0.35 -0.22 -0.55 8.43 7.94 3k4wD1 GLY 149 HA2 -0.03 0.02 0.32 -0.51 4.01 3.82 3k4wD1 GLY 149 HA3 -0.03 0.01 0.44 -0.51 4.01 3.92 3k4wD1 ILE 150 H -0.05 0.42 0.01 -0.55 8.25 8.07 3k4wD1 ILE 150 HA -0.00 0.34 0.86 -0.75 4.18 4.63 3k4wD1 ILE 150 HB 0.01 -0.18 0.09 -0.04 1.89 1.78 3k4wD1 ILE 150 HG12 0.03 0.10 -0.06 -0.04 1.49 1.51 3k4wD1 ILE 150 HG13 -0.05 0.13 -0.34 -0.04 1.21 0.90 3k4wD1 ILE 150 HG23 0.06 0.06 -0.14 -0.04 0.93 0.87 3k4wD1 ILE 150 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.70 3k4wD1 PRO 151 HA -0.00 0.19 0.74 -0.51 4.44 4.86 3k4wD1 PRO 151 HB2 -0.01 -0.09 -0.05 -0.04 2.28 2.09 3k4wD1 PRO 151 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 3k4wD1 PRO 151 HG2 0.01 -0.09 0.14 -0.04 2.03 2.05 3k4wD1 PRO 151 HG3 -0.02 0.13 0.12 -0.04 2.03 2.22 3k4wD1 PRO 151 HD2 0.01 0.28 0.40 -0.04 3.68 4.33 3k4wD1 PRO 151 HD3 -0.00 0.36 0.18 -0.04 3.65 4.14 3k4wD1 VAL 152 H 0.01 0.78 0.37 -0.55 8.24 8.85 3k4wD1 VAL 152 HA 0.07 0.22 1.06 -0.75 4.13 4.73 3k4wD1 VAL 152 HB 0.01 0.03 0.15 -0.04 2.12 2.26 3k4wD1 VAL 152 HG13 0.12 -0.05 -0.26 -0.04 0.97 0.74 3k4wD1 VAL 152 HG23 0.08 0.04 -0.18 -0.04 0.95 0.85 3k4wD1 ILE 153 H 0.08 0.70 0.35 -0.55 8.25 8.83 3k4wD1 ILE 153 HA 0.08 0.18 1.00 -0.75 4.18 4.68 3k4wD1 ILE 153 HB 0.09 -0.09 0.13 -0.04 1.89 1.98 3k4wD1 ILE 153 HG12 0.23 0.01 -0.07 -0.04 1.49 1.62 3k4wD1 ILE 153 HG13 0.12 0.07 -0.06 -0.04 1.21 1.30 3k4wD1 ILE 153 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.89 3k4wD1 ILE 153 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 3k4wD1 MET 154 H 0.06 0.69 0.39 -0.55 8.47 9.06 3k4wD1 MET 154 HA 0.07 0.35 0.99 -0.75 4.52 5.17 3k4wD1 MET 154 HB2 0.06 -0.01 0.08 -0.04 2.15 2.24 3k4wD1 MET 154 HB3 0.09 0.02 -0.02 -0.04 2.03 2.07 3k4wD1 MET 154 HG2 0.03 0.09 -0.06 -0.04 2.63 2.65 3k4wD1 MET 154 HG3 0.05 -0.09 -0.10 -0.04 2.56 2.38 3k4wD1 MET 154 HE3 -0.22 0.03 -0.11 -0.04 2.10 1.75 3k4wD1 MET 155 H 0.03 0.45 0.34 -0.55 8.47 8.74 3k4wD1 MET 155 HA 0.01 0.10 0.91 -0.75 4.52 4.79 3k4wD1 MET 155 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 3k4wD1 MET 155 HB3 0.02 -0.03 0.28 -0.04 2.03 2.25 3k4wD1 MET 155 HG2 0.13 0.02 -0.12 -0.04 2.63 2.62 3k4wD1 MET 155 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.50 3k4wD1 MET 155 HE3 0.06 0.02 -0.02 -0.04 2.10 2.12 3k4wD1 THR 156 H 0.11 0.30 0.18 -0.55 8.28 8.32 3k4wD1 THR 156 HA 0.11 0.26 0.90 -0.75 4.39 4.91 3k4wD1 THR 156 HB 0.10 0.00 0.16 -0.04 4.32 4.54 3k4wD1 THR 156 HG23 0.07 -0.01 -0.22 -0.04 1.22 1.02 3k4wD1 GLY 157 H 0.21 0.23 0.06 -0.55 8.43 8.39 3k4wD1 GLY 157 HA2 0.25 0.32 0.54 -0.51 4.01 4.61 3k4wD1 GLY 157 HA3 0.33 -0.14 0.25 -0.51 4.01 3.94 3k4wD1 GLY 158 H 0.16 0.54 0.15 -0.55 8.43 8.74 3k4wD1 GLY 158 HA2 -0.20 0.05 0.26 -0.51 4.01 3.61 3k4wD1 GLY 158 HA3 0.04 0.01 0.37 -0.51 4.01 3.92 3k4wD1 ASN 159 H 0.09 0.13 0.06 -0.55 8.53 8.26 3k4wD1 ASN 159 HA 0.07 0.12 0.67 -0.75 4.76 4.86 3k4wD1 ASN 159 HB2 0.03 -0.01 0.16 -0.04 2.88 3.02 3k4wD1 ASN 159 HB3 0.04 0.07 0.10 -0.04 2.79 2.96 3k4wD1 ASN 159 HD21 -0.35 0.02 -0.02 -0.04 7.03 6.63 3k4wD1 ASN 159 HD22 -0.10 0.01 0.01 -0.04 7.74 7.62 3k4wD1 ALA 160 H 0.13 0.38 -0.52 -0.55 8.40 7.84 3k4wD1 ALA 160 HA 0.09 0.03 0.20 -0.75 4.34 3.90 3k4wD1 ALA 160 HB3 0.14 0.02 -0.28 -0.04 1.41 1.25 3k4wD1 GLY 161 H 0.02 0.19 -0.30 -0.55 8.43 7.80 3k4wD1 GLY 161 HA2 -0.27 0.26 0.10 -0.51 4.01 3.58 3k4wD1 GLY 161 HA3 -0.62 -0.05 0.43 -0.51 4.01 3.25 3k4wD1 PRO 162 HA -0.09 0.10 0.29 -0.51 4.44 4.24 3k4wD1 PRO 162 HB2 -0.09 -0.06 -0.05 -0.04 2.28 2.03 3k4wD1 PRO 162 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 3k4wD1 PRO 162 HG2 -0.37 -0.00 0.08 -0.04 2.03 1.69 3k4wD1 PRO 162 HG3 -0.26 0.15 0.11 -0.04 2.03 1.98 3k4wD1 PRO 162 HD2 -2.10 -0.02 0.19 -0.04 3.68 1.72 3k4wD1 PRO 162 HD3 -0.78 0.48 0.34 -0.04 3.65 3.65 3k4wD1 ASP 163 H 0.05 0.17 -0.16 -0.55 8.40 7.91 3k4wD1 ASP 163 HA 0.09 0.23 0.48 -0.75 4.63 4.68 3k4wD1 ASP 163 HB2 0.12 -0.10 0.18 -0.04 2.71 2.87 3k4wD1 ASP 163 HB3 0.09 0.21 -0.03 -0.04 2.70 2.93 3k4wD1 ILE 164 H 0.14 0.23 0.12 -0.55 8.25 8.18 3k4wD1 ILE 164 HA 0.21 0.17 0.29 -0.75 4.18 4.09 3k4wD1 ILE 164 HB 0.09 0.06 0.11 -0.04 1.89 2.11 3k4wD1 ILE 164 HG12 0.53 -0.05 0.03 -0.04 1.49 1.96 3k4wD1 ILE 164 HG13 0.11 0.08 0.06 -0.04 1.21 1.42 3k4wD1 ILE 164 HG23 0.18 0.00 -0.04 -0.04 0.93 1.03 3k4wD1 ILE 164 HD13 -0.20 0.01 -0.01 -0.04 0.88 0.64 3k4wD1 THR 165 H 0.24 0.09 -0.47 -0.55 8.28 7.60 3k4wD1 THR 165 HA 0.13 0.08 0.28 -0.75 4.39 4.13 3k4wD1 THR 165 HB 0.04 0.02 0.06 -0.04 4.32 4.40 3k4wD1 THR 165 HG23 0.11 0.01 -0.00 -0.04 1.22 1.29 3k4wD1 TYR 166 H 0.38 0.42 -0.44 -0.55 8.29 8.10 3k4wD1 TYR 166 HA 0.10 0.02 0.33 -0.75 4.56 4.26 3k4wD1 TYR 166 HB2 0.02 0.11 -0.11 -0.04 3.06 3.04 3k4wD1 TYR 166 HB3 -0.04 0.08 -0.19 -0.04 2.98 2.78 3k4wD1 TYR 166 HD2 -0.15 0.02 -0.04 -0.04 7.15 6.94 3k4wD1 TYR 166 HE2 -0.28 -0.01 -0.28 -0.04 6.85 6.24 3k4wD1 THR 167 H 0.24 0.41 -0.43 -0.55 8.28 7.95 3k4wD1 THR 167 HA 0.15 0.26 0.78 -0.75 4.39 4.83 3k4wD1 THR 167 HB 0.33 0.11 0.03 -0.04 4.32 4.75 3k4wD1 THR 167 HG23 0.20 -0.03 -0.50 -0.04 1.22 0.85 3k4wD1 ASN 168 H -0.00 0.26 -0.22 -0.55 8.53 8.03 3k4wD1 ASN 168 HA -1.60 0.06 0.39 -0.75 4.76 2.85 3k4wD1 ASN 168 HB2 -0.27 0.01 0.21 -0.04 2.88 2.79 3k4wD1 ASN 168 HB3 -0.25 -0.02 0.20 -0.04 2.79 2.67 3k4wD1 ASN 168 HD21 -0.39 0.01 0.02 -0.04 7.03 6.62 3k4wD1 ASN 168 HD22 -0.33 0.00 0.04 -0.04 7.74 7.40 3k4wD1 PRO 169 HA -0.14 0.12 0.42 -0.51 4.44 4.33 3k4wD1 PRO 169 HB2 -0.07 0.02 -0.03 -0.04 2.28 2.16 3k4wD1 PRO 169 HB3 -0.05 0.13 0.11 -0.04 2.02 2.16 3k4wD1 PRO 169 HG2 -0.32 -0.00 0.01 -0.04 2.03 1.68 3k4wD1 PRO 169 HG3 -0.12 -0.01 0.08 -0.04 2.03 1.93 3k4wD1 PRO 169 HD2 -1.62 0.01 0.24 -0.04 3.68 2.27 3k4wD1 PRO 169 HD3 -1.61 0.22 0.24 -0.04 3.65 2.46 3k4wD1 GLU 170 H -0.42 0.08 -0.47 -0.55 8.60 7.24 3k4wD1 GLU 170 HA -0.17 0.11 0.46 -0.75 4.29 3.94 3k4wD1 GLU 170 HB2 -0.25 0.04 0.05 -0.04 2.09 1.89 3k4wD1 GLU 170 HB3 -0.29 -0.00 0.04 -0.04 1.99 1.70 3k4wD1 GLU 170 HG2 -0.77 -0.04 -0.04 -0.04 2.34 1.45 3k4wD1 GLU 170 HG3 -0.80 0.02 -0.28 -0.04 2.34 1.24 3k4wD1 HIS 171 H -0.29 0.50 -0.26 -0.55 8.41 7.83 3k4wD1 HIS 171 HA -0.05 0.06 0.38 -0.75 4.63 4.27 3k4wD1 HIS 171 HB2 -0.05 0.17 0.07 -0.04 3.26 3.41 3k4wD1 HIS 171 HB3 0.00 -0.22 -0.01 -0.04 3.20 2.93 3k4wD1 HIS 171 HD2 -0.20 0.27 0.08 -0.04 6.97 7.07 3k4wD1 HIS 171 HE1 -0.73 -0.01 -0.04 -0.04 7.75 6.93 3k4wD1 ILE 172 H 0.06 0.23 -0.07 -0.55 8.25 7.92 3k4wD1 ILE 172 HA 0.05 0.06 0.38 -0.75 4.18 3.91 3k4wD1 ILE 172 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 3k4wD1 ILE 172 HG12 0.03 0.05 -0.16 -0.04 1.49 1.37 3k4wD1 ILE 172 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.15 3k4wD1 ILE 172 HG23 0.03 0.02 -0.05 -0.04 0.93 0.90 3k4wD1 ILE 172 HD13 0.06 0.01 -0.11 -0.04 0.88 0.80 3k4wD1 ASP 173 H -0.02 0.36 -0.32 -0.55 8.40 7.88 3k4wD1 ASP 173 HA -0.00 0.09 0.30 -0.75 4.63 4.27 3k4wD1 ASP 173 HB2 -0.02 0.12 0.07 -0.04 2.71 2.84 3k4wD1 ASP 173 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.62 3k4wD1 ARG 174 H 0.00 0.42 -0.20 -0.55 8.46 8.13 3k4wD1 ARG 174 HA 0.04 0.07 0.69 -0.75 4.34 4.39 3k4wD1 ARG 174 HB2 0.10 0.08 0.14 -0.04 1.90 2.17 3k4wD1 ARG 174 HB3 0.14 -0.03 -0.05 -0.04 1.80 1.82 3k4wD1 ARG 174 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 3k4wD1 ARG 174 HG3 -0.04 0.19 0.11 -0.04 1.67 1.89 3k4wD1 ARG 174 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.14 3k4wD1 ARG 174 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3k4wD1 VAL 175 H 0.12 0.37 -0.14 -0.55 8.24 8.05 3k4wD1 VAL 175 HA 0.18 -0.00 0.39 -0.75 4.13 3.95 3k4wD1 VAL 175 HB -0.03 0.10 0.05 -0.04 2.12 2.20 3k4wD1 VAL 175 HG13 -0.46 0.00 -0.18 -0.04 0.97 0.30 3k4wD1 VAL 175 HG23 0.18 0.02 -0.10 -0.04 0.95 1.01 3k4wD1 LEU 176 H 0.02 0.55 -0.23 -0.55 8.37 8.15 3k4wD1 LEU 176 HA 0.02 0.12 0.23 -0.75 4.35 3.97 3k4wD1 LEU 176 HB2 0.00 0.02 0.04 -0.04 1.64 1.67 3k4wD1 LEU 176 HB3 0.01 -0.00 -0.06 -0.04 1.64 1.54 3k4wD1 LEU 176 HG 0.00 0.10 -0.02 -0.04 1.64 1.68 3k4wD1 LEU 176 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.71 3k4wD1 LEU 176 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 3k4wD1 GLY 177 H 0.01 0.44 -0.26 -0.55 8.43 8.07 3k4wD1 GLY 177 HA2 -0.02 0.05 0.44 -0.51 4.01 3.97 3k4wD1 GLY 177 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 3k4wD1 ASP 178 H -0.03 0.39 -0.32 -0.55 8.40 7.89 3k4wD1 ASP 178 HA -0.19 0.07 0.54 -0.75 4.63 4.29 3k4wD1 ASP 178 HB2 -0.26 0.03 0.04 -0.04 2.71 2.48 3k4wD1 ASP 178 HB3 -0.37 -0.09 0.07 -0.04 2.70 2.26 3k4wD1 PHE 179 H -0.05 0.41 -0.29 -0.55 8.34 7.86 3k4wD1 PHE 179 HA -0.05 0.10 0.76 -0.75 4.62 4.68 3k4wD1 PHE 179 HB2 -0.15 0.11 0.10 -0.04 3.15 3.16 3k4wD1 PHE 179 HB3 -0.07 -0.07 0.08 -0.04 3.06 2.96 3k4wD1 PHE 179 HD2 -0.19 0.09 -0.04 -0.04 7.28 7.10 3k4wD1 PHE 179 HE2 -0.91 -0.07 -0.07 -0.04 7.38 6.29 3k4wD1 PHE 179 HZ -0.21 -0.07 -0.02 -0.04 7.32 6.97 3k4wD1 PRO 180 HA 0.01 0.26 0.27 -0.51 4.44 4.47 3k4wD1 PRO 180 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.25 3k4wD1 PRO 180 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 3k4wD1 PRO 180 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 3k4wD1 PRO 180 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 3k4wD1 PRO 180 HD2 -0.04 0.05 0.00 -0.04 3.68 3.65 3k4wD1 PRO 180 HD3 -0.10 0.20 -0.47 -0.04 3.65 3.24 3k4wD1 ASP 181 H 0.05 0.03 -0.49 -0.55 8.40 7.45 3k4wD1 ASP 181 HA 0.03 0.20 0.70 -0.75 4.63 4.80 3k4wD1 ASP 181 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.64 3k4wD1 ASP 181 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 3k4wD1 LEU 182 H 0.07 0.43 -0.22 -0.55 8.37 8.10 3k4wD1 LEU 182 HA 0.02 0.11 0.72 -0.75 4.35 4.45 3k4wD1 LEU 182 HB2 0.05 -0.11 0.05 -0.04 1.64 1.59 3k4wD1 LEU 182 HB3 0.03 0.14 0.08 -0.04 1.64 1.85 3k4wD1 LEU 182 HG -0.05 0.06 -0.43 -0.04 1.64 1.18 3k4wD1 LEU 182 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3k4wD1 LEU 182 HD23 -0.29 -0.04 -0.09 -0.04 0.89 0.43 3k4wD1 THR 183 H 0.01 0.18 0.05 -0.55 8.28 7.97 3k4wD1 THR 183 HA 0.08 0.28 0.75 -0.75 4.39 4.75 3k4wD1 THR 183 HB -0.01 -0.06 0.12 -0.04 4.32 4.32 3k4wD1 THR 183 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.94 3k4wD1 VAL 184 H 0.10 0.59 0.28 -0.55 8.24 8.65 3k4wD1 VAL 184 HA 0.01 0.33 0.98 -0.75 4.13 4.69 3k4wD1 VAL 184 HB 0.03 0.00 0.05 -0.04 2.12 2.17 3k4wD1 VAL 184 HG13 0.01 -0.05 -0.25 -0.04 0.97 0.63 3k4wD1 VAL 184 HG23 -0.07 0.03 -0.28 -0.04 0.95 0.59 3k4wD1 VAL 185 H 0.02 0.58 0.31 -0.55 8.24 8.61 3k4wD1 VAL 185 HA 0.08 0.27 1.05 -0.75 4.13 4.78 3k4wD1 VAL 185 HB 0.05 -0.10 0.09 -0.04 2.12 2.12 3k4wD1 VAL 185 HG13 -0.11 -0.02 -0.35 -0.04 0.97 0.45 3k4wD1 VAL 185 HG23 -0.21 0.03 -0.17 -0.04 0.95 0.55 3k4wD1 SER 186 H 0.08 0.75 0.24 -0.55 8.46 8.98 3k4wD1 SER 186 HA 0.08 0.22 0.81 -0.75 4.49 4.84 3k4wD1 SER 186 HB2 0.10 0.09 0.03 -0.04 3.95 4.13 3k4wD1 SER 186 HB3 0.12 -0.02 0.21 -0.04 3.93 4.20 3k4wD1 SER 187 H 0.05 0.62 0.29 -0.55 8.46 8.87 3k4wD1 SER 187 HA 0.03 0.15 0.75 -0.75 4.49 4.67 3k4wD1 SER 187 HB2 -0.13 0.00 0.04 -0.04 3.95 3.83 3k4wD1 SER 187 HB3 0.02 0.07 -0.00 -0.04 3.93 3.97 3k4wD1 HIS 188 H 0.13 0.51 0.20 -0.55 8.41 8.70 3k4wD1 HIS 188 HA 0.23 0.18 0.27 -0.75 4.63 4.55 3k4wD1 HIS 188 HB2 0.22 0.08 0.09 -0.04 3.26 3.60 3k4wD1 HIS 188 HB3 0.36 -0.06 0.00 -0.04 3.20 3.46 3k4wD1 HIS 188 HD2 0.18 0.24 -0.19 -0.04 6.97 7.15 3k4wD1 HIS 188 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.64 3k4wD1 GLY 189 H 0.18 0.32 -0.74 -0.55 8.43 7.65 3k4wD1 GLY 189 HA2 0.19 0.09 0.14 -0.51 4.01 3.92 3k4wD1 GLY 189 HA3 0.21 0.01 0.07 -0.51 4.01 3.79 3k4wD1 ASN 190 H 0.27 0.09 -0.65 -0.55 8.53 7.69 3k4wD1 ASN 190 HA 0.26 0.34 0.07 -0.75 4.76 4.67 3k4wD1 ASN 190 HB2 0.20 -0.09 -0.34 -0.04 2.88 2.61 3k4wD1 ASN 190 HB3 0.25 0.01 0.14 -0.04 2.79 3.15 3k4wD1 ASN 190 HD21 -0.02 0.23 0.09 -0.04 7.03 7.29 3k4wD1 ASN 190 HD22 0.29 -0.21 0.23 -0.04 7.74 8.01 3k4wD1 TRP 191 H 0.50 0.44 -0.37 -0.55 7.97 8.00 3k4wD1 TRP 191 HA 0.17 -0.03 0.30 -0.75 4.62 4.31 3k4wD1 TRP 191 HB2 0.29 0.11 0.04 -0.04 3.23 3.63 3k4wD1 TRP 191 HB3 -0.06 -0.09 0.12 -0.04 3.23 3.16 3k4wD1 TRP 191 HD1 0.28 -0.04 -0.01 -0.04 7.22 7.41 3k4wD1 TRP 191 HE1 0.09 0.26 0.07 -0.04 10.20 10.57 3k4wD1 TRP 191 HE3 -0.89 -0.17 -0.14 -0.04 7.59 6.35 3k4wD1 TRP 191 HZ2 0.01 -0.01 0.06 -0.04 7.44 7.46 3k4wD1 TRP 191 HZ3 -0.39 -0.04 -0.06 -0.04 7.13 6.59 3k4wD1 TRP 191 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.13 3k4wD1 PRO 192 HA -1.98 0.10 0.31 -0.51 4.44 2.36 3k4wD1 PRO 192 HB2 -1.02 -0.03 0.11 -0.04 2.28 1.30 3k4wD1 PRO 192 HB3 -2.10 0.07 0.09 -0.04 2.02 0.04 3k4wD1 PRO 192 HG2 -1.26 -0.01 -0.04 -0.04 2.03 0.68 3k4wD1 PRO 192 HG3 -0.77 0.02 0.07 -0.04 2.03 1.31 3k4wD1 PRO 192 HD2 -0.14 0.13 -0.02 -0.04 3.68 3.61 3k4wD1 PRO 192 HD3 -0.44 0.14 0.56 -0.04 3.65 3.87 3k4wD1 TRP 193 H 0.09 0.54 0.09 -0.55 7.97 8.15 3k4wD1 TRP 193 HA -0.13 0.02 0.54 -0.75 4.62 4.29 3k4wD1 TRP 193 HB2 -0.02 0.21 0.28 -0.04 3.23 3.65 3k4wD1 TRP 193 HB3 -0.04 -0.15 0.20 -0.04 3.23 3.20 3k4wD1 TRP 193 HD1 -0.06 0.26 -0.08 -0.04 7.22 7.30 3k4wD1 TRP 193 HE1 -0.05 0.02 -0.18 -0.04 10.20 9.95 3k4wD1 TRP 193 HE3 -0.06 -0.05 0.04 -0.04 7.59 7.48 3k4wD1 TRP 193 HZ2 -0.03 -0.02 -0.10 -0.04 7.44 7.26 3k4wD1 TRP 193 HZ3 -0.05 -0.00 0.00 -0.04 7.13 7.04 3k4wD1 TRP 193 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 3k4wD1 VAL 194 H -0.10 0.48 -0.10 -0.55 8.24 7.96 3k4wD1 VAL 194 HA -0.02 0.20 0.27 -0.75 4.13 3.83 3k4wD1 VAL 194 HB -0.13 -0.10 0.10 -0.04 2.12 1.95 3k4wD1 VAL 194 HG13 -0.76 0.06 -0.08 -0.04 0.97 0.15 3k4wD1 VAL 194 HG23 0.17 0.07 -0.10 -0.04 0.95 1.04 3k4wD1 GLN 195 H -0.03 0.12 0.05 -0.55 8.47 8.06 3k4wD1 GLN 195 HA -0.01 0.07 0.41 -0.75 4.36 4.08 3k4wD1 GLN 195 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 3k4wD1 GLN 195 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 3k4wD1 GLN 195 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 3k4wD1 GLN 195 HG3 -0.03 -0.06 0.11 -0.04 2.39 2.37 3k4wD1 GLN 195 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 3k4wD1 GLN 195 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 3k4wD1 GLU 196 H 0.12 0.07 -0.39 -0.55 8.60 7.85 3k4wD1 GLU 196 HA 0.11 0.06 0.37 -0.75 4.29 4.07 3k4wD1 GLU 196 HB2 0.20 0.16 0.09 -0.04 2.09 2.50 3k4wD1 GLU 196 HB3 0.09 0.00 0.02 -0.04 1.99 2.07 3k4wD1 GLU 196 HG2 0.14 0.01 0.02 -0.04 2.34 2.47 3k4wD1 GLU 196 HG3 0.08 0.02 -0.00 -0.04 2.34 2.40 3k4wD1 ILE 197 H 0.12 0.44 -0.04 -0.55 8.25 8.23 3k4wD1 ILE 197 HA 0.11 0.01 0.27 -0.75 4.18 3.81 3k4wD1 ILE 197 HB 0.19 0.12 0.10 -0.04 1.89 2.25 3k4wD1 ILE 197 HG12 0.22 0.08 -0.15 -0.04 1.49 1.60 3k4wD1 ILE 197 HG13 0.17 -0.05 -0.01 -0.04 1.21 1.28 3k4wD1 ILE 197 HG23 0.20 0.06 -0.09 -0.04 0.93 1.06 3k4wD1 ILE 197 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 3k4wD1 ILE 198 H 0.09 0.49 -0.21 -0.55 8.25 8.07 3k4wD1 ILE 198 HA 0.21 0.08 0.53 -0.75 4.18 4.25 3k4wD1 ILE 198 HB 0.09 0.11 0.08 -0.04 1.89 2.13 3k4wD1 ILE 198 HG12 -0.08 0.14 -0.05 -0.04 1.49 1.46 3k4wD1 ILE 198 HG13 -0.03 -0.06 -0.12 -0.04 1.21 0.96 3k4wD1 ILE 198 HG23 0.30 -0.01 -0.11 -0.04 0.93 1.06 3k4wD1 ILE 198 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.77 3k4wD1 HIS 199 H 0.19 0.30 -0.19 -0.55 8.41 8.16 3k4wD1 HIS 199 HA 0.01 0.04 0.51 -0.75 4.63 4.43 3k4wD1 HIS 199 HB2 -0.04 -0.04 0.11 -0.04 3.26 3.25 3k4wD1 HIS 199 HB3 0.02 0.13 0.22 -0.04 3.20 3.52 3k4wD1 HIS 199 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 3k4wD1 HIS 199 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 3k4wD1 VAL 200 H 0.05 0.48 -0.06 -0.55 8.24 8.16 3k4wD1 VAL 200 HA -0.28 0.00 0.37 -0.75 4.13 3.47 3k4wD1 VAL 200 HB 0.05 0.10 0.11 -0.04 2.12 2.34 3k4wD1 VAL 200 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 3k4wD1 VAL 200 HG23 0.04 0.06 0.02 -0.04 0.95 1.02 3k4wD1 ALA 201 H 0.12 0.58 -0.13 -0.55 8.40 8.43 3k4wD1 ALA 201 HA 0.09 0.14 0.47 -0.75 4.34 4.28 3k4wD1 ALA 201 HB3 0.21 -0.00 0.06 -0.04 1.41 1.64 3k4wD1 PHE 202 H 0.24 0.30 -0.43 -0.55 8.34 7.90 3k4wD1 PHE 202 HA -0.29 -0.00 0.28 -0.75 4.62 3.85 3k4wD1 PHE 202 HB2 -0.36 0.03 0.13 -0.04 3.15 2.92 3k4wD1 PHE 202 HB3 -0.17 0.09 0.19 -0.04 3.06 3.13 3k4wD1 PHE 202 HD2 -0.92 0.01 -0.14 -0.04 7.28 6.19 3k4wD1 PHE 202 HE2 -0.25 -0.04 -0.02 -0.04 7.38 7.03 3k4wD1 PHE 202 HZ -0.15 -0.04 -0.00 -0.04 7.32 7.09 3k4wD1 ARG 203 H -0.03 0.45 -0.14 -0.55 8.46 8.19 3k4wD1 ARG 203 HA 0.00 0.02 0.51 -0.75 4.34 4.12 3k4wD1 ARG 203 HB2 -0.16 -0.05 0.06 -0.04 1.90 1.71 3k4wD1 ARG 203 HB3 -0.15 0.07 0.05 -0.04 1.80 1.73 3k4wD1 ARG 203 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 3k4wD1 ARG 203 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 3k4wD1 ARG 203 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.08 3k4wD1 ARG 203 HD3 -0.04 0.02 -0.06 -0.04 3.22 3.10 3k4wD1 ARG 204 H -0.02 0.47 -0.23 -0.55 8.46 8.12 3k4wD1 ARG 204 HA -0.03 0.15 0.74 -0.75 4.34 4.44 3k4wD1 ARG 204 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.01 3k4wD1 ARG 204 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 3k4wD1 ARG 204 HG2 -0.05 0.05 -0.05 -0.04 1.67 1.57 3k4wD1 ARG 204 HG3 -0.02 -0.13 -0.07 -0.04 1.67 1.42 3k4wD1 ARG 204 HD2 -0.01 0.03 -0.35 -0.04 3.22 2.84 3k4wD1 ARG 204 HD3 -0.02 0.12 -0.24 -0.04 3.22 3.03 3k4wD1 PRO 205 HA -0.04 0.15 0.31 -0.51 4.44 4.34 3k4wD1 PRO 205 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 3k4wD1 PRO 205 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 3k4wD1 PRO 205 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 3k4wD1 PRO 205 HG3 -0.04 -0.02 0.07 -0.04 2.03 2.00 3k4wD1 PRO 205 HD2 -0.03 0.09 0.28 -0.04 3.68 3.98 3k4wD1 PRO 205 HD3 -0.05 0.27 0.00 -0.04 3.65 3.82 3k4wD1 ASN 206 H 0.00 0.05 -0.49 -0.55 8.53 7.54 3k4wD1 ASN 206 HA 0.04 0.13 0.70 -0.75 4.76 4.88 3k4wD1 ASN 206 HB2 0.06 0.22 0.11 -0.04 2.88 3.22 3k4wD1 ASN 206 HB3 0.03 0.03 -0.00 -0.04 2.79 2.81 3k4wD1 ASN 206 HD21 0.03 -0.05 0.00 -0.04 7.03 6.97 3k4wD1 ASN 206 HD22 0.03 0.38 0.06 -0.04 7.74 8.17 3k4wD1 LEU 207 H 0.01 0.36 -0.17 -0.55 8.37 8.02 3k4wD1 LEU 207 HA 0.12 0.22 0.89 -0.75 4.35 4.82 3k4wD1 LEU 207 HB2 0.04 -0.07 -0.01 -0.04 1.64 1.56 3k4wD1 LEU 207 HB3 0.04 0.13 0.13 -0.04 1.64 1.89 3k4wD1 LEU 207 HG 0.08 0.02 -0.45 -0.04 1.64 1.25 3k4wD1 LEU 207 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 3k4wD1 LEU 207 HD23 0.08 -0.04 -0.16 -0.04 0.89 0.73 3k4wD1 TYR 208 H 0.32 0.63 0.44 -0.55 8.29 9.13 3k4wD1 TYR 208 HA -0.02 0.32 0.91 -0.75 4.56 5.02 3k4wD1 TYR 208 HB2 -0.08 -0.09 0.15 -0.04 3.06 3.00 3k4wD1 TYR 208 HB3 -0.14 -0.04 -0.11 -0.04 2.98 2.65 3k4wD1 TYR 208 HD2 -0.08 0.02 -0.18 -0.04 7.15 6.87 3k4wD1 TYR 208 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 3k4wD1 LEU 209 H 0.04 0.73 0.39 -0.55 8.37 8.97 3k4wD1 LEU 209 HA 0.09 0.08 1.05 -0.75 4.35 4.82 3k4wD1 LEU 209 HB2 0.06 0.00 0.17 -0.04 1.64 1.84 3k4wD1 LEU 209 HB3 0.12 -0.08 0.04 -0.04 1.64 1.68 3k4wD1 LEU 209 HG 0.10 0.13 -0.14 -0.04 1.64 1.68 3k4wD1 LEU 209 HD13 0.35 -0.00 -0.09 -0.04 0.93 1.15 3k4wD1 LEU 209 HD23 0.18 0.02 -0.16 -0.04 0.89 0.89 3k4wD1 SER 210 H 0.04 0.53 0.13 -0.55 8.46 8.61 3k4wD1 SER 210 HA -0.04 0.33 0.86 -0.75 4.49 4.89 3k4wD1 SER 210 HB2 -0.11 0.07 -0.18 -0.04 3.95 3.70 3k4wD1 SER 210 HB3 0.03 -0.11 0.11 -0.04 3.93 3.91 3k4wD1 PRO 211 HA 0.09 -0.02 -0.22 -0.51 4.44 3.78 3k4wD1 PRO 211 HB2 -0.14 0.02 -0.28 -0.04 2.28 1.84 3k4wD1 PRO 211 HB3 -0.63 0.07 -0.16 -0.04 2.02 1.25 3k4wD1 PRO 211 HG2 -0.20 0.07 -0.01 -0.04 2.03 1.85 3k4wD1 PRO 211 HG3 -1.18 0.06 -0.06 -0.04 2.03 0.81 3k4wD1 PRO 211 HD2 -0.12 0.27 0.02 -0.04 3.68 3.81 3k4wD1 PRO 211 HD3 -0.28 0.07 -0.26 -0.04 3.65 3.14 3k4wD1 ASP 212 H -0.01 0.19 -0.29 -0.55 8.40 7.74 3k4wD1 ASP 212 HA -0.13 0.30 0.22 -0.75 4.63 4.28 3k4wD1 ASP 212 HB2 -0.19 -0.07 -0.34 -0.04 2.71 2.06 3k4wD1 ASP 212 HB3 -0.07 0.00 -0.19 -0.04 2.70 2.40 3k4wD1 MET 213 H -0.18 0.08 0.01 -0.55 8.47 7.82 3k4wD1 MET 213 HA -0.07 0.10 0.32 -0.75 4.52 4.11 3k4wD1 MET 213 HB2 -0.38 0.07 0.02 -0.04 2.15 1.82 3k4wD1 MET 213 HB3 -0.33 0.04 0.06 -0.04 2.03 1.76 3k4wD1 MET 213 HG2 -0.66 -0.08 0.07 -0.04 2.63 1.93 3k4wD1 MET 213 HG3 -1.73 0.04 -0.08 -0.04 2.56 0.75 3k4wD1 MET 213 HE3 -0.46 0.02 -0.07 -0.04 2.10 1.56 3k4wD1 TYR 214 H -0.15 0.38 -0.28 -0.55 8.29 7.69 3k4wD1 TYR 214 HA -0.47 0.16 0.20 -0.75 4.56 3.70 3k4wD1 TYR 214 HB2 -0.19 0.14 0.06 -0.04 3.06 3.03 3k4wD1 TYR 214 HB3 -1.26 -0.03 0.08 -0.04 2.98 1.73 3k4wD1 TYR 214 HD2 -0.77 0.07 -0.00 -0.04 7.15 6.41 3k4wD1 TYR 214 HE2 -0.67 0.01 -0.04 -0.04 6.85 6.11 3k4wD1 LEU 215 H 0.17 0.52 -0.69 -0.55 8.37 7.82 3k4wD1 LEU 215 HA 0.34 0.04 0.51 -0.75 4.35 4.48 3k4wD1 LEU 215 HB2 0.23 -0.11 -0.06 -0.04 1.64 1.65 3k4wD1 LEU 215 HB3 0.61 0.13 -0.03 -0.04 1.64 2.31 3k4wD1 LEU 215 HG 0.76 -0.03 -0.04 -0.04 1.64 2.29 3k4wD1 LEU 215 HD13 0.16 -0.02 0.01 -0.04 0.93 1.04 3k4wD1 LEU 215 HD23 0.46 0.00 -0.05 -0.04 0.89 1.26 3k4wD1 TYR 216 H 0.16 0.47 -0.24 -0.55 8.29 8.14 3k4wD1 TYR 216 HA -0.46 -0.00 0.24 -0.75 4.56 3.58 3k4wD1 TYR 216 HB2 -0.38 -0.06 0.05 -0.04 3.06 2.63 3k4wD1 TYR 216 HB3 -0.17 0.14 0.19 -0.04 2.98 3.10 3k4wD1 TYR 216 HD2 -2.09 0.04 -0.05 -0.04 7.15 5.01 3k4wD1 TYR 216 HE2 -1.23 0.07 -0.06 -0.04 6.85 5.58 3k4wD1 ASN 217 H -0.35 0.17 0.27 -0.55 8.53 8.07 3k4wD1 ASN 217 HA -0.31 -0.07 0.35 -0.75 4.76 3.97 3k4wD1 ASN 217 HB2 -1.26 -0.07 -0.27 -0.04 2.88 1.24 3k4wD1 ASN 217 HB3 -0.46 0.29 0.08 -0.04 2.79 2.65 3k4wD1 ASN 217 HD21 -0.17 -0.09 0.06 -0.04 7.03 6.80 3k4wD1 ASN 217 HD22 -0.22 0.18 0.09 -0.04 7.74 7.75 3k4wD1 LEU 218 H 0.04 0.15 -0.34 -0.55 8.37 7.68 3k4wD1 LEU 218 HA 0.10 0.21 0.94 -0.75 4.35 4.85 3k4wD1 LEU 218 HB2 -0.13 0.20 -0.10 -0.04 1.64 1.58 3k4wD1 LEU 218 HB3 0.25 -0.07 0.10 -0.04 1.64 1.88 3k4wD1 LEU 218 HG -0.09 0.19 -0.59 -0.04 1.64 1.10 3k4wD1 LEU 218 HD13 -0.40 -0.04 -0.08 -0.04 0.93 0.36 3k4wD1 LEU 218 HD23 0.12 -0.02 0.04 -0.04 0.89 1.00 3k4wD1 PRO 219 HA 0.16 -0.05 0.56 -0.51 4.44 4.60 3k4wD1 PRO 219 HB2 0.17 0.03 0.10 -0.04 2.28 2.54 3k4wD1 PRO 219 HB3 0.06 -0.02 0.15 -0.04 2.02 2.17 3k4wD1 PRO 219 HG2 0.13 0.04 0.12 -0.04 2.03 2.29 3k4wD1 PRO 219 HG3 0.10 0.04 0.12 -0.04 2.03 2.25 3k4wD1 PRO 219 HD2 0.53 0.13 0.24 -0.04 3.68 4.55 3k4wD1 PRO 219 HD3 0.19 0.22 0.18 -0.04 3.65 4.20 3k4wD1 GLY 220 H 0.12 0.09 0.21 -0.55 8.43 8.30 3k4wD1 GLY 220 HA2 -0.01 -0.08 0.37 -0.51 4.01 3.78 3k4wD1 GLY 220 HA3 0.10 0.23 0.64 -0.51 4.01 4.48 3k4wD1 HIS 221 H 0.30 0.33 -0.11 -0.55 8.41 8.39 3k4wD1 HIS 221 HA 0.40 0.14 0.26 -0.75 4.63 4.68 3k4wD1 HIS 221 HB2 0.20 0.20 0.16 -0.04 3.26 3.78 3k4wD1 HIS 221 HB3 0.14 -0.12 0.18 -0.04 3.20 3.35 3k4wD1 HIS 221 HD2 0.09 -0.08 -0.15 -0.04 6.97 6.79 3k4wD1 HIS 221 HE1 0.10 0.03 -0.02 -0.04 7.75 7.82 3k4wD1 ALA 222 H 0.19 0.08 -0.01 -0.55 8.40 8.11 3k4wD1 ALA 222 HA 0.02 0.14 0.44 -0.75 4.34 4.18 3k4wD1 ALA 222 HB3 0.08 0.02 0.04 -0.04 1.41 1.50 3k4wD1 ASP 223 H 0.00 0.00 -0.41 -0.55 8.40 7.44 3k4wD1 ASP 223 HA -0.02 0.05 0.48 -0.75 4.63 4.39 3k4wD1 ASP 223 HB2 -0.21 0.20 0.08 -0.04 2.71 2.74 3k4wD1 ASP 223 HB3 -0.14 0.04 -0.09 -0.04 2.70 2.47 3k4wD1 PHE 224 H -0.00 0.53 -0.11 -0.55 8.34 8.21 3k4wD1 PHE 224 HA 0.01 0.03 0.45 -0.75 4.62 4.36 3k4wD1 PHE 224 HB2 -0.02 0.17 0.14 -0.04 3.15 3.40 3k4wD1 PHE 224 HB3 0.03 -0.01 -0.06 -0.04 3.06 2.98 3k4wD1 PHE 224 HD2 0.12 0.02 -0.10 -0.04 7.28 7.28 3k4wD1 PHE 224 HE2 0.26 0.05 -0.11 -0.04 7.38 7.54 3k4wD1 PHE 224 HZ 0.29 0.10 -0.11 -0.04 7.32 7.56 3k4wD1 ILE 225 H -0.02 0.37 -0.14 -0.55 8.25 7.90 3k4wD1 ILE 225 HA -0.05 0.08 0.37 -0.75 4.18 3.81 3k4wD1 ILE 225 HB -0.09 -0.01 0.13 -0.04 1.89 1.88 3k4wD1 ILE 225 HG12 -0.63 0.09 0.00 -0.04 1.49 0.91 3k4wD1 ILE 225 HG13 -0.21 0.01 -0.03 -0.04 1.21 0.93 3k4wD1 ILE 225 HG23 -0.09 -0.00 -0.15 -0.04 0.93 0.65 3k4wD1 ILE 225 HD13 -0.19 -0.03 -0.13 -0.04 0.88 0.49 3k4wD1 GLN 226 H -0.01 0.56 -0.09 -0.55 8.47 8.39 3k4wD1 GLN 226 HA 0.00 0.06 0.42 -0.75 4.36 4.08 3k4wD1 GLN 226 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 3k4wD1 GLN 226 HB3 0.02 0.09 0.19 -0.04 2.02 2.27 3k4wD1 GLN 226 HG2 0.06 0.00 -0.26 -0.04 2.40 2.16 3k4wD1 GLN 226 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 3k4wD1 GLN 226 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3k4wD1 GLN 226 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 3k4wD1 ALA 227 H 0.01 0.49 -0.21 -0.55 8.40 8.14 3k4wD1 ALA 227 HA -0.13 -0.06 0.55 -0.75 4.34 3.94 3k4wD1 ALA 227 HB3 -0.21 0.03 0.06 -0.04 1.41 1.26 3k4wD1 ALA 228 H -0.02 0.60 -0.21 -0.55 8.40 8.21 3k4wD1 ALA 228 HA -0.08 0.03 0.15 -0.75 4.34 3.69 3k4wD1 ALA 228 HB3 -0.01 0.04 0.04 -0.04 1.41 1.45 3k4wD1 ASN 229 H -0.04 0.50 -0.33 -0.55 8.53 8.12 3k4wD1 ASN 229 HA -0.02 0.04 0.78 -0.75 4.76 4.80 3k4wD1 ASN 229 HB2 -0.01 0.15 0.13 -0.04 2.88 3.10 3k4wD1 ASN 229 HB3 -0.01 -0.08 0.17 -0.04 2.79 2.84 3k4wD1 ASN 229 HD21 -0.05 0.36 0.24 -0.04 7.03 7.54 3k4wD1 ASN 229 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 3k4wD1 SER 230 H -0.06 0.33 -0.64 -0.55 8.46 7.55 3k4wD1 SER 230 HA 0.04 0.00 0.80 -0.75 4.49 4.58 3k4wD1 SER 230 HB2 0.17 0.00 0.17 -0.04 3.95 4.25 3k4wD1 SER 230 HB3 0.08 0.06 -0.04 -0.04 3.93 3.99 3k4wD1 PHE 231 H 0.24 0.15 0.19 -0.55 8.34 8.37 3k4wD1 PHE 231 HA -0.02 0.09 0.22 -0.75 4.62 4.16 3k4wD1 PHE 231 HB2 -0.10 0.10 0.08 -0.04 3.15 3.19 3k4wD1 PHE 231 HB3 -0.01 -0.04 0.10 -0.04 3.06 3.07 3k4wD1 PHE 231 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 3k4wD1 PHE 231 HE2 0.13 -0.01 -0.21 -0.04 7.38 7.25 3k4wD1 PHE 231 HZ 0.19 0.09 -0.00 -0.04 7.32 7.55 3k4wD1 LEU 232 H -0.61 0.31 -0.18 -0.55 8.37 7.35 3k4wD1 LEU 232 HA -0.25 0.24 0.66 -0.75 4.35 4.25 3k4wD1 LEU 232 HB2 -0.88 -0.10 -0.07 -0.04 1.64 0.55 3k4wD1 LEU 232 HB3 -0.26 -0.01 -0.40 -0.04 1.64 0.93 3k4wD1 LEU 232 HG -0.12 -0.02 -0.13 -0.04 1.64 1.33 3k4wD1 LEU 232 HD13 -0.12 0.04 -0.07 -0.04 0.93 0.74 3k4wD1 LEU 232 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 3k4wD1 ALA 233 H -0.10 0.34 -0.40 -0.55 8.40 7.69 3k4wD1 ALA 233 HA -0.05 0.12 0.41 -0.75 4.34 4.07 3k4wD1 ALA 233 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 3k4wD1 ASP 234 H -0.07 0.17 -0.24 -0.55 8.40 7.70 3k4wD1 ASP 234 HA -0.04 0.08 0.50 -0.75 4.63 4.41 3k4wD1 ASP 234 HB2 -0.10 0.10 0.00 -0.04 2.71 2.67 3k4wD1 ASP 234 HB3 -0.05 0.00 0.14 -0.04 2.70 2.76 3k4wD1 ARG 235 H -0.13 0.45 -0.47 -0.55 8.46 7.76 3k4wD1 ARG 235 HA -0.54 0.20 0.96 -0.75 4.34 4.20 3k4wD1 ARG 235 HB2 -0.23 -0.05 0.00 -0.04 1.90 1.58 3k4wD1 ARG 235 HB3 -0.41 0.07 0.28 -0.04 1.80 1.70 3k4wD1 ARG 235 HG2 -0.92 0.14 -0.23 -0.04 1.67 0.61 3k4wD1 ARG 235 HG3 -0.29 -0.18 -0.49 -0.04 1.67 0.66 3k4wD1 ARG 235 HD2 -0.39 0.21 -0.15 -0.04 3.22 2.85 3k4wD1 ARG 235 HD3 -0.33 0.07 -0.06 -0.04 3.22 2.85 3k4wD1 MET 236 H -0.05 0.23 0.07 -0.55 8.47 8.18 3k4wD1 MET 236 HA 0.00 0.23 1.07 -0.75 4.52 5.07 3k4wD1 MET 236 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 3k4wD1 MET 236 HB3 0.03 0.02 0.08 -0.04 2.03 2.12 3k4wD1 MET 236 HG2 0.08 -0.01 -0.14 -0.04 2.63 2.52 3k4wD1 MET 236 HG3 -0.01 0.09 0.16 -0.04 2.56 2.76 3k4wD1 MET 236 HE3 0.06 0.01 -0.04 -0.04 2.10 2.09 3k4wD1 LEU 237 H -0.01 0.46 0.30 -0.55 8.37 8.57 3k4wD1 LEU 237 HA 0.02 0.22 0.92 -0.75 4.35 4.76 3k4wD1 LEU 237 HB2 -0.21 -0.08 -0.00 -0.04 1.64 1.31 3k4wD1 LEU 237 HB3 -0.30 0.02 -0.06 -0.04 1.64 1.27 3k4wD1 LEU 237 HG -0.00 0.02 -0.59 -0.04 1.64 1.03 3k4wD1 LEU 237 HD13 -0.89 -0.01 -0.25 -0.04 0.93 -0.27 3k4wD1 LEU 237 HD23 -0.21 0.03 -0.23 -0.04 0.89 0.43 3k4wD1 PHE 238 H 0.17 0.62 0.31 -0.55 8.34 8.88 3k4wD1 PHE 238 HA -0.19 -0.00 0.64 -0.75 4.62 4.31 3k4wD1 PHE 238 HB2 -0.35 0.03 0.03 -0.04 3.15 2.83 3k4wD1 PHE 238 HB3 -0.09 0.17 0.27 -0.04 3.06 3.38 3k4wD1 PHE 238 HD2 -0.93 0.10 -0.14 -0.04 7.28 6.27 3k4wD1 PHE 238 HE2 0.01 -0.02 -0.16 -0.04 7.38 7.17 3k4wD1 PHE 238 HZ 0.10 -0.02 -0.15 -0.04 7.32 7.21 3k4wD1 GLY 239 H -0.76 0.36 0.19 -0.55 8.43 7.68 3k4wD1 GLY 239 HA2 -0.32 -0.10 0.68 -0.51 4.01 3.75 3k4wD1 GLY 239 HA3 -0.21 0.05 0.20 -0.51 4.01 3.55 3k4wD1 THR 240 H -0.42 0.13 0.11 -0.55 8.28 7.56 3k4wD1 THR 240 HA -1.28 0.31 0.95 -0.75 4.39 3.61 3k4wD1 THR 240 HB -0.41 0.09 -0.05 -0.04 4.32 3.91 3k4wD1 THR 240 HG23 -0.28 0.01 -0.08 -0.04 1.22 0.83 3k4wD1 ALA 241 H -0.23 0.11 0.11 -0.55 8.40 7.84 3k4wD1 ALA 241 HA -0.11 0.12 0.30 -0.75 4.34 3.90 3k4wD1 ALA 241 HB3 -0.14 0.04 0.17 -0.04 1.41 1.44 3k4wD1 TYR 242 H -0.10 -0.04 -0.29 -0.55 8.29 7.31 3k4wD1 TYR 242 HA -0.20 0.04 0.38 -0.75 4.56 4.02 3k4wD1 TYR 242 HB2 -0.18 0.04 0.06 -0.04 3.06 2.94 3k4wD1 TYR 242 HB3 -0.15 -0.06 0.11 -0.04 2.98 2.84 3k4wD1 TYR 242 HD2 -0.13 0.00 -0.18 -0.04 7.15 6.80 3k4wD1 TYR 242 HE2 -0.06 -0.06 -0.11 -0.04 6.85 6.59 3k4wD1 PRO 243 HA -1.32 -0.02 0.22 -0.51 4.44 2.81 3k4wD1 PRO 243 HB2 -0.55 0.04 0.06 -0.04 2.28 1.79 3k4wD1 PRO 243 HB3 -0.95 -0.03 0.03 -0.04 2.02 1.02 3k4wD1 PRO 243 HG2 -0.63 0.03 -0.03 -0.04 2.03 1.36 3k4wD1 PRO 243 HG3 -0.82 0.09 -0.03 -0.04 2.03 1.24 3k4wD1 PRO 243 HD2 -0.32 0.05 0.14 -0.04 3.68 3.51 3k4wD1 PRO 243 HD3 -0.29 0.26 0.52 -0.04 3.65 4.10 3k4wD1 MET 244 H -0.28 0.68 0.19 -0.55 8.47 8.52 3k4wD1 MET 244 HA -0.18 0.06 0.41 -0.75 4.52 4.05 3k4wD1 MET 244 HB2 -0.22 0.02 0.01 -0.04 2.15 1.91 3k4wD1 MET 244 HB3 -0.18 -0.03 0.02 -0.04 2.03 1.80 3k4wD1 MET 244 HG2 -0.18 0.20 0.08 -0.04 2.63 2.70 3k4wD1 MET 244 HG3 -0.13 -0.08 0.04 -0.04 2.56 2.35 3k4wD1 MET 244 HE3 0.00 0.00 0.04 -0.04 2.10 2.11 3k4wD1 CYS 245 H -0.27 0.09 -0.36 -0.55 8.50 7.41 3k4wD1 CYS 245 HA -0.52 0.23 0.73 -0.75 4.58 4.26 3k4wD1 CYS 245 HB2 -0.44 0.09 0.01 -0.04 2.97 2.59 3k4wD1 CYS 245 HB3 -0.64 0.02 -0.03 -0.04 2.97 2.28 3k4wD1 PRO 246 HA 0.03 -0.00 0.53 -0.51 4.44 4.49 3k4wD1 PRO 246 HB2 -0.02 -0.14 0.05 -0.04 2.28 2.14 3k4wD1 PRO 246 HB3 -0.04 0.11 0.07 -0.04 2.02 2.12 3k4wD1 PRO 246 HG2 -0.31 -0.12 0.08 -0.04 2.03 1.64 3k4wD1 PRO 246 HG3 -0.04 0.25 0.08 -0.04 2.03 2.27 3k4wD1 PRO 246 HD2 -1.27 0.15 0.17 -0.04 3.68 2.69 3k4wD1 PRO 246 HD3 -0.28 0.24 -0.01 -0.04 3.65 3.55 3k4wD1 LEU 247 H 0.05 0.11 0.14 -0.55 8.37 8.13 3k4wD1 LEU 247 HA 0.02 0.12 0.38 -0.75 4.35 4.11 3k4wD1 LEU 247 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.53 3k4wD1 LEU 247 HB3 -0.02 0.15 -0.08 -0.04 1.64 1.65 3k4wD1 LEU 247 HG -0.29 -0.06 0.05 -0.04 1.64 1.30 3k4wD1 LEU 247 HD13 -0.39 0.01 -0.08 -0.04 0.93 0.44 3k4wD1 LEU 247 HD23 -0.12 0.02 -0.04 -0.04 0.89 0.71 3k4wD1 LYS 248 H 0.04 0.02 -0.04 -0.55 8.42 7.88 3k4wD1 LYS 248 HA 0.08 0.18 0.25 -0.75 4.32 4.08 3k4wD1 LYS 248 HB2 0.04 -0.03 0.11 -0.04 1.87 1.96 3k4wD1 LYS 248 HB3 0.06 -0.04 0.07 -0.04 1.79 1.84 3k4wD1 LYS 248 HG2 0.07 0.02 -0.11 -0.04 1.46 1.40 3k4wD1 LYS 248 HG3 0.05 0.10 -0.05 -0.04 1.46 1.53 3k4wD1 LYS 248 HD2 0.04 0.07 -0.03 -0.04 1.69 1.72 3k4wD1 LYS 248 HD3 0.04 -0.06 -0.00 -0.04 1.68 1.62 3k4wD1 LYS 248 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3k4wD1 LYS 248 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.92 3k4wD1 GLU 249 H 0.07 0.01 -0.21 -0.55 8.60 7.93 3k4wD1 GLU 249 HA 0.17 0.11 0.29 -0.75 4.29 4.10 3k4wD1 GLU 249 HB2 0.13 -0.01 0.05 -0.04 2.09 2.22 3k4wD1 GLU 249 HB3 0.29 0.09 -0.04 -0.04 1.99 2.29 3k4wD1 GLU 249 HG2 0.14 0.07 0.01 -0.04 2.34 2.52 3k4wD1 GLU 249 HG3 0.11 0.01 -0.02 -0.04 2.34 2.40 3k4wD1 TYR 250 H 0.09 0.33 -0.22 -0.55 8.29 7.94 3k4wD1 TYR 250 HA 0.26 0.06 0.39 -0.75 4.56 4.52 3k4wD1 TYR 250 HB2 -0.45 -0.00 0.04 -0.04 3.06 2.60 3k4wD1 TYR 250 HB3 -0.04 0.04 0.03 -0.04 2.98 2.97 3k4wD1 TYR 250 HD2 0.02 0.02 -0.25 -0.04 7.15 6.91 3k4wD1 TYR 250 HE2 -0.06 -0.00 -0.09 -0.04 6.85 6.66 3k4wD1 THR 251 H 0.34 0.61 -0.16 -0.55 8.28 8.53 3k4wD1 THR 251 HA 0.57 -0.01 0.40 -0.75 4.39 4.59 3k4wD1 THR 251 HB 0.19 0.05 0.14 -0.04 4.32 4.66 3k4wD1 THR 251 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 3k4wD1 GLU 252 H 0.21 0.60 -0.02 -0.55 8.60 8.84 3k4wD1 GLU 252 HA 0.12 0.04 0.35 -0.75 4.29 4.04 3k4wD1 GLU 252 HB2 0.18 0.02 0.12 -0.04 2.09 2.37 3k4wD1 GLU 252 HB3 0.12 -0.05 0.05 -0.04 1.99 2.07 3k4wD1 GLU 252 HG2 0.09 0.01 0.06 -0.04 2.34 2.47 3k4wD1 GLU 252 HG3 0.12 0.42 0.16 -0.04 2.34 3.01 3k4wD1 TRP 253 H 0.41 0.43 -0.35 -0.55 7.97 7.91 3k4wD1 TRP 253 HA 0.08 0.00 0.24 -0.75 4.62 4.18 3k4wD1 TRP 253 HB2 0.13 -0.06 0.06 -0.04 3.23 3.32 3k4wD1 TRP 253 HB3 0.09 0.13 0.18 -0.04 3.23 3.60 3k4wD1 TRP 253 HD1 0.08 -0.02 -0.02 -0.04 7.22 7.22 3k4wD1 TRP 253 HE1 -0.12 -0.05 -0.03 -0.04 10.20 9.96 3k4wD1 TRP 253 HE3 -0.40 0.21 0.01 -0.04 7.59 7.37 3k4wD1 TRP 253 HZ2 -0.13 -0.05 -0.03 -0.04 7.44 7.19 3k4wD1 TRP 253 HZ3 -0.28 -0.01 -0.09 -0.04 7.13 6.71 3k4wD1 TRP 253 HH2 0.26 -0.02 -0.36 -0.04 7.19 7.03 3k4wD1 PHE 254 H 0.42 0.64 -0.02 -0.55 8.34 8.83 3k4wD1 PHE 254 HA -0.87 -0.05 0.43 -0.75 4.62 3.39 3k4wD1 PHE 254 HB2 0.21 0.01 0.10 -0.04 3.15 3.42 3k4wD1 PHE 254 HB3 0.27 0.08 0.11 -0.04 3.06 3.48 3k4wD1 PHE 254 HD2 0.10 0.04 -0.16 -0.04 7.28 7.22 3k4wD1 PHE 254 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 3k4wD1 PHE 254 HZ 0.13 -0.00 -0.11 -0.04 7.32 7.29 3k4wD1 LEU 255 H 0.13 0.61 -0.19 -0.55 8.37 8.38 3k4wD1 LEU 255 HA 0.03 -0.00 0.35 -0.75 4.35 3.97 3k4wD1 LEU 255 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 3k4wD1 LEU 255 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 3k4wD1 LEU 255 HG 0.13 0.14 0.05 -0.04 1.64 1.92 3k4wD1 LEU 255 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.82 3k4wD1 LEU 255 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 3k4wD1 THR 256 H -0.15 0.35 -0.39 -0.55 8.28 7.54 3k4wD1 THR 256 HA -0.10 0.20 1.09 -0.75 4.39 4.83 3k4wD1 THR 256 HB -0.06 -0.10 0.16 -0.04 4.32 4.28 3k4wD1 THR 256 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3k4wD1 LEU 257 H -0.44 0.49 -0.25 -0.55 8.37 7.62 3k4wD1 LEU 257 HA -0.29 0.00 0.49 -0.75 4.35 3.80 3k4wD1 LEU 257 HB2 -0.67 0.18 0.12 -0.04 1.64 1.23 3k4wD1 LEU 257 HB3 -0.40 -0.10 -0.05 -0.04 1.64 1.04 3k4wD1 LEU 257 HG -1.16 0.16 0.14 -0.04 1.64 0.73 3k4wD1 LEU 257 HD13 -0.99 -0.03 -0.01 -0.04 0.93 -0.14 3k4wD1 LEU 257 HD23 -0.43 -0.03 -0.01 -0.04 0.89 0.37 3k4wD1 PRO 258 HA -0.09 0.15 0.36 -0.51 4.44 4.35 3k4wD1 PRO 258 HB2 -0.04 -0.03 0.17 -0.04 2.28 2.33 3k4wD1 PRO 258 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 3k4wD1 PRO 258 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 3k4wD1 PRO 258 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 3k4wD1 PRO 258 HD2 -0.11 0.04 0.13 -0.04 3.68 3.71 3k4wD1 PRO 258 HD3 -0.09 0.15 0.21 -0.04 3.65 3.88 3k4wD1 ILE 259 H -0.12 0.63 0.11 -0.55 8.25 8.32 3k4wD1 ILE 259 HA -0.07 0.09 0.74 -0.75 4.18 4.19 3k4wD1 ILE 259 HB -0.13 0.09 0.00 -0.04 1.89 1.81 3k4wD1 ILE 259 HG12 -0.10 0.00 -0.16 -0.04 1.49 1.19 3k4wD1 ILE 259 HG13 -0.18 -0.09 -0.51 -0.04 1.21 0.39 3k4wD1 ILE 259 HG23 -0.03 0.02 -0.25 -0.04 0.93 0.63 3k4wD1 ILE 259 HD13 -0.32 0.02 -0.12 -0.04 0.88 0.41 3k4wD1 LYS 260 H -0.03 0.12 0.14 -0.55 8.42 8.08 3k4wD1 LYS 260 HA -0.02 0.14 0.38 -0.75 4.32 4.06 3k4wD1 LYS 260 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 3k4wD1 LYS 260 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 3k4wD1 LYS 260 HG2 -0.02 0.04 0.19 -0.04 1.46 1.62 3k4wD1 LYS 260 HG3 -0.01 -0.31 -0.02 -0.04 1.46 1.08 3k4wD1 LYS 260 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 3k4wD1 LYS 260 HD3 -0.01 0.11 0.13 -0.04 1.68 1.87 3k4wD1 LYS 260 HE2 -0.01 0.06 0.08 -0.04 2.99 3.08 3k4wD1 LYS 260 HE3 -0.01 -0.15 0.03 -0.04 2.99 2.81 3k4wD1 PRO 261 HA -0.01 0.16 0.39 -0.51 4.44 4.47 3k4wD1 PRO 261 HB2 -0.00 -0.04 0.07 -0.04 2.28 2.27 3k4wD1 PRO 261 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 3k4wD1 PRO 261 HG2 -0.01 0.03 0.11 -0.04 2.03 2.13 3k4wD1 PRO 261 HG3 -0.01 0.12 0.13 -0.04 2.03 2.23 3k4wD1 PRO 261 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 3k4wD1 PRO 261 HD3 -0.02 0.19 0.24 -0.04 3.65 4.03 3k4wD1 ASP 262 H -0.01 0.11 -0.11 -0.55 8.40 7.85 3k4wD1 ASP 262 HA -0.00 0.14 0.70 -0.75 4.63 4.70 3k4wD1 ASP 262 HB2 -0.01 0.04 0.06 -0.04 2.71 2.77 3k4wD1 ASP 262 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 3k4wD1 ALA 263 H -0.01 0.09 -0.11 -0.55 8.40 7.82 3k4wD1 ALA 263 HA -0.02 0.09 0.61 -0.75 4.34 4.27 3k4wD1 ALA 263 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 3k4wD1 MET 264 H -0.00 0.45 -0.23 -0.55 8.47 8.14 3k4wD1 MET 264 HA 0.06 0.03 0.28 -0.75 4.52 4.13 3k4wD1 MET 264 HB2 -0.01 0.16 -0.06 -0.04 2.15 2.20 3k4wD1 MET 264 HB3 0.01 0.04 0.09 -0.04 2.03 2.13 3k4wD1 MET 264 HG2 0.01 0.05 -0.02 -0.04 2.63 2.63 3k4wD1 MET 264 HG3 0.06 -0.06 -0.21 -0.04 2.56 2.32 3k4wD1 MET 264 HE3 -0.13 0.06 0.04 -0.04 2.10 2.03 3k4wD1 GLU 265 H 0.00 0.47 -0.05 -0.55 8.60 8.47 3k4wD1 GLU 265 HA 0.02 0.10 0.58 -0.75 4.29 4.23 3k4wD1 GLU 265 HB2 0.12 -0.01 0.13 -0.04 2.09 2.30 3k4wD1 GLU 265 HB3 0.02 0.15 0.21 -0.04 1.99 2.33 3k4wD1 GLU 265 HG2 -0.04 0.09 0.04 -0.04 2.34 2.38 3k4wD1 GLU 265 HG3 -0.21 -0.08 -0.42 -0.04 2.34 1.59 3k4wD1 LYS 266 H -0.06 0.46 -0.19 -0.55 8.42 8.08 3k4wD1 LYS 266 HA -0.17 -0.14 0.66 -0.75 4.32 3.92 3k4wD1 LYS 266 HB2 -0.03 0.21 0.19 -0.04 1.87 2.20 3k4wD1 LYS 266 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 3k4wD1 LYS 266 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 3k4wD1 LYS 266 HG3 -0.05 0.03 0.10 -0.04 1.46 1.50 3k4wD1 LYS 266 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 3k4wD1 LYS 266 HD3 -0.03 -0.02 -0.20 -0.04 1.68 1.40 3k4wD1 LYS 266 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3k4wD1 LYS 266 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 3k4wD1 ILE 267 H 0.01 0.43 -0.23 -0.55 8.25 7.91 3k4wD1 ILE 267 HA 0.05 0.28 0.35 -0.75 4.18 4.11 3k4wD1 ILE 267 HB 0.16 0.08 0.11 -0.04 1.89 2.20 3k4wD1 ILE 267 HG12 0.05 -0.04 0.02 -0.04 1.49 1.48 3k4wD1 ILE 267 HG13 0.03 0.14 0.13 -0.04 1.21 1.46 3k4wD1 ILE 267 HG23 0.26 -0.05 -0.27 -0.04 0.93 0.82 3k4wD1 ILE 267 HD13 0.06 -0.04 -0.09 -0.04 0.88 0.77 3k4wD1 LEU 268 H 0.01 0.43 -0.06 -0.55 8.37 8.21 3k4wD1 LEU 268 HA -0.05 -0.01 0.60 -0.75 4.35 4.13 3k4wD1 LEU 268 HB2 0.09 0.01 0.14 -0.04 1.64 1.85 3k4wD1 LEU 268 HB3 -0.04 0.04 0.08 -0.04 1.64 1.68 3k4wD1 LEU 268 HG 0.08 0.14 0.08 -0.04 1.64 1.89 3k4wD1 LEU 268 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3k4wD1 LEU 268 HD23 -0.42 -0.03 -0.03 -0.04 0.89 0.37 3k4wD1 HIS 269 H -0.17 0.26 -0.02 -0.55 8.41 7.94 3k4wD1 HIS 269 HA 0.06 0.05 0.34 -0.75 4.63 4.34 3k4wD1 HIS 269 HB2 0.03 -0.08 -0.01 -0.04 3.26 3.16 3k4wD1 HIS 269 HB3 0.00 0.18 -0.27 -0.04 3.20 3.07 3k4wD1 HIS 269 HD2 -0.01 0.19 0.03 -0.04 6.97 7.13 3k4wD1 HIS 269 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 3k4wD1 GLY 270 H -0.49 0.38 0.33 -0.55 8.43 8.10 3k4wD1 GLY 270 HA2 -0.06 0.04 0.34 -0.51 4.01 3.82 3k4wD1 GLY 270 HA3 -0.20 0.04 0.38 -0.51 4.01 3.72 3k4wD1 ASN 271 H -0.03 0.78 0.11 -0.55 8.53 8.84 3k4wD1 ASN 271 HA 0.09 0.09 0.57 -0.75 4.76 4.75 3k4wD1 ASN 271 HB2 0.05 0.07 0.13 -0.04 2.88 3.09 3k4wD1 ASN 271 HB3 0.18 -0.03 -0.09 -0.04 2.79 2.81 3k4wD1 ASN 271 HD21 -0.01 0.37 0.10 -0.04 7.03 7.45 3k4wD1 ASN 271 HD22 0.03 0.58 0.02 -0.04 7.74 8.33 3k4wD1 ALA 272 H 0.07 0.14 -0.24 -0.55 8.40 7.82 3k4wD1 ALA 272 HA 0.13 0.03 0.33 -0.75 4.34 4.08 3k4wD1 ALA 272 HB3 0.23 0.04 -0.03 -0.04 1.41 1.61 3k4wD1 GLU 273 H 0.08 0.66 -0.16 -0.55 8.60 8.63 3k4wD1 GLU 273 HA 0.02 0.01 0.39 -0.75 4.29 3.96 3k4wD1 GLU 273 HB2 0.08 0.09 0.07 -0.04 2.09 2.28 3k4wD1 GLU 273 HB3 0.06 -0.04 -0.06 -0.04 1.99 1.91 3k4wD1 GLU 273 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.32 3k4wD1 GLU 273 HG3 0.14 0.09 0.02 -0.04 2.34 2.55 3k4wD1 ARG 274 H 0.04 0.42 -0.32 -0.55 8.46 8.04 3k4wD1 ARG 274 HA 0.02 0.01 0.62 -0.75 4.34 4.25 3k4wD1 ARG 274 HB2 0.04 0.00 0.16 -0.04 1.90 2.06 3k4wD1 ARG 274 HB3 0.06 0.18 0.22 -0.04 1.80 2.22 3k4wD1 ARG 274 HG2 0.07 0.02 -0.13 -0.04 1.67 1.59 3k4wD1 ARG 274 HG3 0.04 -0.06 0.05 -0.04 1.67 1.66 3k4wD1 ARG 274 HD2 0.06 -0.03 0.00 -0.04 3.22 3.22 3k4wD1 ARG 274 HD3 0.05 -0.05 0.03 -0.04 3.22 3.22 3k4wD1 LEU 275 H -0.02 0.44 -0.09 -0.55 8.37 8.15 3k4wD1 LEU 275 HA -0.08 0.05 0.39 -0.75 4.35 3.95 3k4wD1 LEU 275 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 3k4wD1 LEU 275 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.44 3k4wD1 LEU 275 HG -0.42 0.02 -0.01 -0.04 1.64 1.19 3k4wD1 LEU 275 HD13 -0.57 0.06 -0.08 -0.04 0.93 0.29 3k4wD1 LEU 275 HD23 -0.29 -0.02 -0.11 -0.04 0.89 0.43 3k4wD1 LEU 276 H -0.01 0.49 -0.21 -0.55 8.37 8.10 3k4wD1 LEU 276 HA -0.04 0.05 0.50 -0.75 4.35 4.10 3k4wD1 LEU 276 HB2 -0.08 0.06 0.06 -0.04 1.64 1.63 3k4wD1 LEU 276 HB3 -0.15 -0.02 -0.02 -0.04 1.64 1.41 3k4wD1 LEU 276 HG -0.07 0.18 0.00 -0.04 1.64 1.71 3k4wD1 LEU 276 HD13 -0.35 -0.04 -0.18 -0.04 0.93 0.32 3k4wD1 LEU 276 HD23 -0.32 -0.02 -0.08 -0.04 0.89 0.44 3k4wD1 ALA 277 H -0.01 0.56 -0.10 -0.55 8.40 8.30 3k4wD1 ALA 277 HA 0.00 -0.00 0.59 -0.75 4.34 4.18 3k4wD1 ALA 277 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 3k4wD1 GLN 278 H -0.00 0.58 -0.14 -0.55 8.47 8.36 3k4wD1 GLN 278 HA 0.00 0.03 0.53 -0.75 4.36 4.16 3k4wD1 GLN 278 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.19 3k4wD1 GLN 278 HB3 -0.02 0.11 0.20 -0.04 2.02 2.27 3k4wD1 GLN 278 HG2 -0.01 0.21 -0.03 -0.04 2.40 2.54 3k4wD1 GLN 278 HG3 0.00 -0.08 0.08 -0.04 2.39 2.34 3k4wD1 GLN 278 HE21 -0.00 -0.15 -0.16 -0.04 6.97 6.61 3k4wD1 GLN 278 HE22 -0.01 0.23 -0.21 -0.04 7.69 7.65 3k4wD1 ALA 279 H -0.01 0.52 -0.00 -0.55 8.40 8.36 3k4wD1 ALA 279 HA 0.00 0.16 0.55 -0.75 4.34 4.29 3k4wD1 ALA 279 HB3 0.00 -0.05 0.11 -0.04 1.41 1.43 3k4wD1 GLY 280 H 0.00 0.33 -0.36 -0.55 8.43 7.85 3k4wD1 GLY 280 HA2 0.01 -0.03 0.50 -0.51 4.01 3.97 3k4wD1 GLY 280 HA3 0.01 -0.07 0.29 -0.51 4.01 3.73 3k4wD1 ARG 281 H 0.00 0.46 -0.26 -0.55 8.46 8.11 3k4wD1 ARG 281 HA -0.00 0.28 0.17 -0.75 4.34 4.04 3k4wD1 ARG 281 HB2 0.01 0.11 -0.57 -0.04 1.90 1.40 3k4wD1 ARG 281 HB3 0.00 -0.13 0.05 -0.04 1.80 1.69 3k4wD1 ARG 281 HG2 -0.01 -0.15 0.02 -0.04 1.67 1.49 3k4wD1 ARG 281 HG3 -0.01 0.09 0.06 -0.04 1.67 1.77 3k4wD1 ARG 281 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 3k4wD1 ARG 281 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14