============================================================================= 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 8.163 -67.962 36.420 -99.200 -91.000 PHE 15 1.000 4.826 -73.022 23.419 -99.200 -91.000 TYR 21 0.840 8.610 -69.316 17.720 -99.200 -91.000 PHE 30 1.000 6.966 -54.777 19.528 -99.200 -91.000 PHE 36 1.000 18.951 -58.244 23.927 -99.200 -91.000 PHE 51 1.000 15.815 -78.631 23.444 -99.200 -91.000 TYR 87 0.840 11.776 -81.872 23.698 -99.200 -91.000 PHE 91 1.000 11.234 -76.673 26.669 -99.200 -91.000 HIS 92 0.900 9.986 -76.657 35.343 -99.200 -91.000 TRP 127 1.040 -8.413 -63.436 27.299 -99.200 -91.000 TRP6 127 1.020 -9.624 -63.608 29.324 -99.200 -91.000 HIS 132 0.900 -8.604 -52.457 32.003 -99.200 -91.000 TYR 139 0.840 -11.715 -59.359 42.105 -99.200 -91.000 TYR 142 0.840 -7.861 -62.872 39.369 -99.200 -91.000 PHE 144 1.000 -10.263 -73.982 41.402 -99.200 -91.000 TYR 166 0.840 -7.189 -52.998 28.220 -99.200 -91.000 HIS 171 0.900 -6.856 -51.662 35.511 -99.200 -91.000 PHE 179 1.000 -9.372 -62.668 44.699 -99.200 -91.000 HIS 188 0.900 6.137 -58.906 28.865 -99.200 -91.000 TRP 191 1.040 9.172 -50.940 31.048 -99.200 -91.000 TRP6 191 1.020 8.755 -50.579 28.738 -99.200 -91.000 TRP 193 1.040 1.897 -48.012 33.919 -99.200 -91.000 TRP6 193 1.020 0.973 -45.811 34.008 -99.200 -91.000 HIS 199 0.900 2.440 -48.305 46.854 -99.200 -91.000 PHE 202 1.000 7.987 -51.043 51.266 -99.200 -91.000 TYR 208 0.840 7.162 -64.830 44.110 -99.200 -91.000 TYR 214 0.840 8.577 -54.844 27.709 -99.200 -91.000 TYR 216 0.840 19.588 -54.988 26.481 -99.200 -91.000 HIS 221 0.900 18.748 -52.142 34.321 -99.200 -91.000 PHE 224 1.000 11.319 -53.751 37.029 -99.200 -91.000 PHE 231 1.000 10.735 -53.896 48.116 -99.200 -91.000 PHE 238 1.000 17.354 -65.063 33.132 -99.200 -91.000 TYR 242 0.840 13.956 -68.429 22.012 -99.200 -91.000 TYR 250 0.840 17.310 -60.754 29.301 -99.200 -91.000 TRP 253 1.040 22.367 -56.261 30.134 -99.200 -91.000 TRP6 253 1.020 20.117 -56.546 30.929 -99.200 -91.000 PHE 254 1.000 19.156 -61.037 35.322 -99.200 -91.000 HIS 269 0.900 19.416 -71.317 41.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4wA1 LEU 1 HA -0.01 -0.12 0.21 -0.75 4.35 3.67 3k4wA1 LEU 1 HB2 0.01 -0.05 0.04 -0.04 1.64 1.59 3k4wA1 LEU 1 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 3k4wA1 LEU 1 HG 0.04 -0.05 -0.01 -0.04 1.64 1.57 3k4wA1 LEU 1 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 3k4wA1 LEU 1 HD23 0.14 0.03 -0.03 -0.04 0.89 0.99 3k4wA1 LYS 2 H -0.10 0.07 0.09 -0.55 8.42 7.93 3k4wA1 LYS 2 HA -0.07 0.16 0.52 -0.75 4.32 4.18 3k4wA1 LYS 2 HB2 -0.16 0.03 -0.02 -0.04 1.87 1.67 3k4wA1 LYS 2 HB3 -0.47 -0.06 0.11 -0.04 1.79 1.34 3k4wA1 LYS 2 HG2 -0.07 -0.01 -0.36 -0.04 1.46 0.99 3k4wA1 LYS 2 HG3 -0.07 0.01 -0.07 -0.04 1.46 1.29 3k4wA1 LYS 2 HD2 -0.21 -0.01 -0.04 -0.04 1.69 1.39 3k4wA1 LYS 2 HD3 -0.37 -0.04 -0.08 -0.04 1.68 1.15 3k4wA1 LYS 2 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.84 3k4wA1 LYS 2 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 3k4wA1 ILE 3 H -0.03 0.23 0.32 -0.55 8.25 8.21 3k4wA1 ILE 3 HA -0.01 0.35 0.88 -0.75 4.18 4.65 3k4wA1 ILE 3 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 3k4wA1 ILE 3 HG12 -0.18 0.01 -0.09 -0.04 1.49 1.18 3k4wA1 ILE 3 HG13 -0.08 0.03 -0.46 -0.04 1.21 0.66 3k4wA1 ILE 3 HG23 -0.52 -0.02 -0.15 -0.04 0.93 0.20 3k4wA1 ILE 3 HD13 -0.19 -0.00 -0.12 -0.04 0.88 0.53 3k4wA1 ILE 4 H 0.11 0.75 0.29 -0.55 8.25 8.86 3k4wA1 ILE 4 HA 0.14 0.16 0.84 -0.75 4.18 4.57 3k4wA1 ILE 4 HB 0.20 0.04 0.17 -0.04 1.89 2.26 3k4wA1 ILE 4 HG12 0.16 0.01 -0.09 -0.04 1.49 1.53 3k4wA1 ILE 4 HG13 0.12 -0.07 -0.25 -0.04 1.21 0.97 3k4wA1 ILE 4 HG23 0.21 -0.02 -0.28 -0.04 0.93 0.80 3k4wA1 ILE 4 HD13 0.12 0.02 -0.07 -0.04 0.88 0.91 3k4wA1 ASP 5 H 0.16 0.78 0.30 -0.55 8.40 9.10 3k4wA1 ASP 5 HA 0.38 0.11 0.75 -0.75 4.63 5.12 3k4wA1 ASP 5 HB2 0.25 0.08 0.02 -0.04 2.71 3.02 3k4wA1 ASP 5 HB3 0.12 0.05 0.17 -0.04 2.70 2.99 3k4wA1 PHE 6 H 0.19 0.62 0.40 -0.55 8.34 9.00 3k4wA1 PHE 6 HA 0.05 0.12 0.39 -0.75 4.62 4.43 3k4wA1 PHE 6 HB2 0.03 0.26 0.08 -0.04 3.15 3.48 3k4wA1 PHE 6 HB3 -0.02 -0.11 -0.04 -0.04 3.06 2.85 3k4wA1 PHE 6 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.17 3k4wA1 PHE 6 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.24 3k4wA1 PHE 6 HZ -0.05 0.05 -0.12 -0.04 7.32 7.16 3k4wA1 ARG 7 H -0.02 -0.07 -0.49 -0.55 8.46 7.33 3k4wA1 ARG 7 HA -0.06 0.30 0.70 -0.75 4.34 4.52 3k4wA1 ARG 7 HB2 0.02 0.12 -0.30 -0.04 1.90 1.70 3k4wA1 ARG 7 HB3 -0.06 -0.39 0.12 -0.04 1.80 1.43 3k4wA1 ARG 7 HG2 -0.04 0.03 -0.17 -0.04 1.67 1.45 3k4wA1 ARG 7 HG3 -0.03 0.11 0.01 -0.04 1.67 1.72 3k4wA1 ARG 7 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.06 3k4wA1 ARG 7 HD3 0.01 -0.12 -0.03 -0.04 3.22 3.04 3k4wA1 LEU 8 H -0.07 0.71 0.17 -0.55 8.37 8.63 3k4wA1 LEU 8 HA 0.02 0.14 0.90 -0.75 4.35 4.66 3k4wA1 LEU 8 HB2 0.01 -0.14 -0.32 -0.04 1.64 1.16 3k4wA1 LEU 8 HB3 0.00 0.06 -0.09 -0.04 1.64 1.57 3k4wA1 LEU 8 HG -0.03 -0.06 -0.10 -0.04 1.64 1.40 3k4wA1 LEU 8 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 3k4wA1 LEU 8 HD23 -0.01 0.02 -0.39 -0.04 0.89 0.47 3k4wA1 ARG 9 H 0.04 0.53 -0.05 -0.55 8.46 8.43 3k4wA1 ARG 9 HA -0.61 0.15 0.82 -0.75 4.34 3.94 3k4wA1 ARG 9 HB2 -0.14 0.07 0.19 -0.04 1.90 1.99 3k4wA1 ARG 9 HB3 -0.09 -0.02 -0.02 -0.04 1.80 1.63 3k4wA1 ARG 9 HG2 0.04 -0.07 -0.05 -0.04 1.67 1.56 3k4wA1 ARG 9 HG3 0.04 0.12 -0.03 -0.04 1.67 1.76 3k4wA1 ARG 9 HD2 -0.00 0.02 -0.13 -0.04 3.22 3.06 3k4wA1 ARG 9 HD3 -0.08 -0.16 -0.62 -0.04 3.22 2.32 3k4wA1 PRO 10 HA -0.00 0.08 0.10 -0.51 4.44 4.10 3k4wA1 PRO 10 HB2 -0.32 -0.01 -0.15 -0.04 2.28 1.76 3k4wA1 PRO 10 HB3 -0.39 0.06 -0.10 -0.04 2.02 1.55 3k4wA1 PRO 10 HG2 -0.57 -0.06 -0.03 -0.04 2.03 1.32 3k4wA1 PRO 10 HG3 -1.29 0.10 -0.07 -0.04 2.03 0.74 3k4wA1 PRO 10 HD2 -2.02 0.05 0.13 -0.04 3.68 1.79 3k4wA1 PRO 10 HD3 -0.82 0.32 0.03 -0.04 3.65 3.14 3k4wA1 PRO 11 HA -0.70 0.18 0.44 -0.51 4.44 3.84 3k4wA1 PRO 11 HB2 -0.31 0.09 -0.00 -0.04 2.28 2.02 3k4wA1 PRO 11 HB3 -0.50 0.10 -0.00 -0.04 2.02 1.58 3k4wA1 PRO 11 HG2 -0.15 -0.12 -0.43 -0.04 2.03 1.29 3k4wA1 PRO 11 HG3 0.01 0.07 -0.26 -0.04 2.03 1.81 3k4wA1 PRO 11 HD2 -0.18 0.05 -0.00 -0.04 3.68 3.51 3k4wA1 PRO 11 HD3 0.15 0.11 0.02 -0.04 3.65 3.88 3k4wA1 ALA 12 H -0.06 0.55 -0.20 -0.55 8.40 8.15 3k4wA1 ALA 12 HA -0.04 0.19 0.78 -0.75 4.34 4.50 3k4wA1 ALA 12 HB3 0.02 0.01 -0.14 -0.04 1.41 1.26 3k4wA1 MET 13 H 0.03 0.19 0.13 -0.55 8.47 8.26 3k4wA1 MET 13 HA 0.02 0.09 0.39 -0.75 4.52 4.26 3k4wA1 MET 13 HB2 0.09 0.06 -0.30 -0.04 2.15 1.95 3k4wA1 MET 13 HB3 0.00 -0.65 0.28 -0.04 2.03 1.63 3k4wA1 MET 13 HG2 0.01 -0.00 0.06 -0.04 2.63 2.65 3k4wA1 MET 13 HG3 0.03 0.04 0.06 -0.04 2.56 2.65 3k4wA1 MET 13 HE3 0.09 0.03 -0.11 -0.04 2.10 2.07 3k4wA1 GLY 14 H -0.05 0.14 0.20 -0.55 8.43 8.17 3k4wA1 GLY 14 HA2 -0.06 0.10 0.46 -0.51 4.01 4.01 3k4wA1 GLY 14 HA3 -0.15 -0.06 0.35 -0.51 4.01 3.64 3k4wA1 PHE 15 H 0.03 0.34 -0.08 -0.55 8.34 8.08 3k4wA1 PHE 15 HA 0.04 -0.00 0.54 -0.75 4.62 4.45 3k4wA1 PHE 15 HB2 -0.04 0.16 0.16 -0.04 3.15 3.39 3k4wA1 PHE 15 HB3 0.13 0.05 -0.05 -0.04 3.06 3.15 3k4wA1 PHE 15 HD2 -0.02 0.01 0.01 -0.04 7.28 7.24 3k4wA1 PHE 15 HE2 -0.08 0.13 -0.10 -0.04 7.38 7.29 3k4wA1 PHE 15 HZ -0.08 0.05 -0.27 -0.04 7.32 6.97 3k4wA1 LEU 16 H 0.04 0.31 -0.53 -0.55 8.37 7.65 3k4wA1 LEU 16 HA -0.09 0.04 0.23 -0.75 4.35 3.78 3k4wA1 LEU 16 HB2 -0.03 0.14 -0.03 -0.04 1.64 1.69 3k4wA1 LEU 16 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 3k4wA1 LEU 16 HG -0.16 -0.14 -0.39 -0.04 1.64 0.91 3k4wA1 LEU 16 HD13 -0.08 0.03 -0.06 -0.04 0.93 0.78 3k4wA1 LEU 16 HD23 -0.40 0.04 -0.06 -0.04 0.89 0.43 3k4wA1 ASN 17 H 0.05 0.27 -1.00 -0.55 8.53 7.31 3k4wA1 ASN 17 HA 0.04 0.13 0.57 -0.75 4.76 4.74 3k4wA1 ASN 17 HB2 -0.01 0.29 0.16 -0.04 2.88 3.28 3k4wA1 ASN 17 HB3 0.00 -0.10 0.12 -0.04 2.79 2.77 3k4wA1 ASN 17 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3k4wA1 ASN 17 HD22 -0.03 -0.01 0.09 -0.04 7.74 7.75 3k4wA1 ALA 18 H 0.14 0.47 -0.08 -0.55 8.40 8.39 3k4wA1 ALA 18 HA 0.05 0.07 0.44 -0.75 4.34 4.14 3k4wA1 ALA 18 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 3k4wA1 ARG 19 H 0.04 0.57 0.09 -0.55 8.46 8.60 3k4wA1 ARG 19 HA 0.03 0.06 0.44 -0.75 4.34 4.11 3k4wA1 ARG 19 HB2 0.03 0.01 -0.05 -0.04 1.90 1.85 3k4wA1 ARG 19 HB3 0.03 0.04 -0.01 -0.04 1.80 1.81 3k4wA1 ARG 19 HG2 0.02 -0.07 0.11 -0.04 1.67 1.69 3k4wA1 ARG 19 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 3k4wA1 ARG 19 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 3k4wA1 ARG 19 HD3 0.03 0.15 0.08 -0.04 3.22 3.45 3k4wA1 ILE 20 H -0.01 0.08 -0.47 -0.55 8.25 7.31 3k4wA1 ILE 20 HA -0.09 0.14 0.56 -0.75 4.18 4.04 3k4wA1 ILE 20 HB -0.36 0.03 -0.05 -0.04 1.89 1.47 3k4wA1 ILE 20 HG12 -0.04 -0.06 -0.04 -0.04 1.49 1.30 3k4wA1 ILE 20 HG13 -0.24 0.04 -0.22 -0.04 1.21 0.75 3k4wA1 ILE 20 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 3k4wA1 ILE 20 HD13 -0.25 0.02 -0.08 -0.04 0.88 0.52 3k4wA1 TYR 21 H 0.05 0.21 -0.36 -0.55 8.29 7.63 3k4wA1 TYR 21 HA -0.03 0.17 0.70 -0.75 4.56 4.64 3k4wA1 TYR 21 HB2 0.01 0.10 -0.10 -0.04 3.06 3.02 3k4wA1 TYR 21 HB3 -0.01 0.04 -0.01 -0.04 2.98 2.97 3k4wA1 TYR 21 HD2 -0.00 0.13 -0.11 -0.04 7.15 7.13 3k4wA1 TYR 21 HE2 -0.08 0.00 -0.21 -0.04 6.85 6.52 3k4wA1 THR 22 H 0.07 0.20 0.01 -0.55 8.28 8.01 3k4wA1 THR 22 HA 0.06 0.24 0.86 -0.75 4.39 4.79 3k4wA1 THR 22 HB 0.03 -0.06 0.07 -0.04 4.32 4.32 3k4wA1 THR 22 HG23 0.05 0.05 -0.08 -0.04 1.22 1.19 3k4wA1 ARG 23 H 0.02 0.21 -0.28 -0.55 8.46 7.85 3k4wA1 ARG 23 HA 0.00 0.23 0.88 -0.75 4.34 4.71 3k4wA1 ARG 23 HB2 0.01 0.19 0.20 -0.04 1.90 2.26 3k4wA1 ARG 23 HB3 -0.01 -0.21 0.17 -0.04 1.80 1.71 3k4wA1 ARG 23 HG2 0.01 0.11 -0.28 -0.04 1.67 1.46 3k4wA1 ARG 23 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 3k4wA1 ARG 23 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.21 3k4wA1 ARG 23 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3k4wA1 PRO 24 HA -0.03 0.14 0.24 -0.51 4.44 4.28 3k4wA1 PRO 24 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.16 3k4wA1 PRO 24 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 3k4wA1 PRO 24 HG2 0.01 0.04 -0.01 -0.04 2.03 2.04 3k4wA1 PRO 24 HG3 0.04 0.22 -0.07 -0.04 2.03 2.17 3k4wA1 PRO 24 HD2 0.00 0.01 0.03 -0.04 3.68 3.68 3k4wA1 PRO 24 HD3 0.02 0.36 -0.63 -0.04 3.65 3.36 3k4wA1 ASP 25 H -0.02 0.13 -0.41 -0.55 8.40 7.55 3k4wA1 ASP 25 HA -0.04 0.08 0.26 -0.75 4.63 4.16 3k4wA1 ASP 25 HB2 -0.04 0.03 -0.00 -0.04 2.71 2.66 3k4wA1 ASP 25 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 3k4wA1 ILE 26 H -0.04 0.19 -0.19 -0.55 8.25 7.66 3k4wA1 ILE 26 HA -0.16 0.08 0.63 -0.75 4.18 3.98 3k4wA1 ILE 26 HB -0.02 0.14 0.12 -0.04 1.89 2.09 3k4wA1 ILE 26 HG12 -0.06 -0.02 0.00 -0.04 1.49 1.37 3k4wA1 ILE 26 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.15 3k4wA1 ILE 26 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 3k4wA1 ILE 26 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 3k4wA1 ARG 27 H -0.05 0.45 -0.09 -0.55 8.46 8.22 3k4wA1 ARG 27 HA 0.04 0.00 0.36 -0.75 4.34 3.99 3k4wA1 ARG 27 HB2 -0.07 0.10 0.10 -0.04 1.90 1.99 3k4wA1 ARG 27 HB3 -0.07 0.08 0.16 -0.04 1.80 1.94 3k4wA1 ARG 27 HG2 -0.10 -0.02 -0.18 -0.04 1.67 1.33 3k4wA1 ARG 27 HG3 -0.11 -0.09 -0.03 -0.04 1.67 1.40 3k4wA1 ARG 27 HD2 -0.30 -0.05 -0.18 -0.04 3.22 2.65 3k4wA1 ARG 27 HD3 -0.27 0.45 0.05 -0.04 3.22 3.42 3k4wA1 ASN 28 H -0.06 0.69 -0.08 -0.55 8.53 8.53 3k4wA1 ASN 28 HA -0.04 -0.01 0.33 -0.75 4.76 4.29 3k4wA1 ASN 28 HB2 -0.05 0.07 0.08 -0.04 2.88 2.94 3k4wA1 ASN 28 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 3k4wA1 ASN 28 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 3k4wA1 ASN 28 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.57 3k4wA1 ARG 29 H -0.15 0.37 -0.29 -0.55 8.46 7.83 3k4wA1 ARG 29 HA -0.10 -0.00 0.51 -0.75 4.34 3.99 3k4wA1 ARG 29 HB2 -0.19 0.02 0.16 -0.04 1.90 1.84 3k4wA1 ARG 29 HB3 -0.47 0.13 0.15 -0.04 1.80 1.57 3k4wA1 ARG 29 HG2 -0.23 0.01 -0.18 -0.04 1.67 1.22 3k4wA1 ARG 29 HG3 -0.11 -0.04 0.05 -0.04 1.67 1.53 3k4wA1 ARG 29 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.05 3k4wA1 ARG 29 HD3 -0.14 -0.02 0.02 -0.04 3.22 3.04 3k4wA1 PHE 30 H -0.29 0.47 -0.05 -0.55 8.34 7.92 3k4wA1 PHE 30 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 3k4wA1 PHE 30 HB2 -0.05 0.13 0.19 -0.04 3.15 3.38 3k4wA1 PHE 30 HB3 -0.05 -0.05 0.06 -0.04 3.06 2.98 3k4wA1 PHE 30 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 3k4wA1 PHE 30 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 3k4wA1 PHE 30 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.28 3k4wA1 THR 31 H 0.04 0.35 -0.16 -0.55 8.28 7.96 3k4wA1 THR 31 HA 0.06 0.08 0.27 -0.75 4.39 4.05 3k4wA1 THR 31 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 3k4wA1 THR 31 HG23 0.04 -0.00 -0.26 -0.04 1.22 0.95 3k4wA1 ARG 32 H 0.01 0.59 0.10 -0.55 8.46 8.61 3k4wA1 ARG 32 HA 0.01 0.26 0.59 -0.75 4.34 4.44 3k4wA1 ARG 32 HB2 -0.01 0.04 0.17 -0.04 1.90 2.05 3k4wA1 ARG 32 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 3k4wA1 ARG 32 HG2 0.00 0.08 0.13 -0.04 1.67 1.84 3k4wA1 ARG 32 HG3 -0.01 0.08 0.16 -0.04 1.67 1.86 3k4wA1 ARG 32 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3k4wA1 ARG 32 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 3k4wA1 GLN 33 H 0.02 0.67 -0.06 -0.55 8.47 8.55 3k4wA1 GLN 33 HA 0.02 -0.03 0.52 -0.75 4.36 4.12 3k4wA1 GLN 33 HB2 0.06 0.50 0.21 -0.04 2.15 2.88 3k4wA1 GLN 33 HB3 0.13 0.00 -0.01 -0.04 2.02 2.11 3k4wA1 GLN 33 HG2 0.06 -0.03 0.08 -0.04 2.40 2.46 3k4wA1 GLN 33 HG3 0.02 -0.06 0.05 -0.04 2.39 2.37 3k4wA1 GLN 33 HE21 0.32 -0.08 -0.04 -0.04 6.97 7.13 3k4wA1 GLN 33 HE22 0.23 0.07 -0.04 -0.04 7.69 7.91 3k4wA1 LEU 34 H 0.04 0.41 -0.26 -0.55 8.37 8.02 3k4wA1 LEU 34 HA 0.00 0.05 0.57 -0.75 4.35 4.21 3k4wA1 LEU 34 HB2 0.05 0.18 0.21 -0.04 1.64 2.04 3k4wA1 LEU 34 HB3 -0.08 -0.10 -0.03 -0.04 1.64 1.39 3k4wA1 LEU 34 HG -0.03 0.03 0.01 -0.04 1.64 1.60 3k4wA1 LEU 34 HD13 -0.05 -0.05 -0.03 -0.04 0.93 0.76 3k4wA1 LEU 34 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.80 3k4wA1 GLY 35 H -0.05 0.27 -0.43 -0.55 8.43 7.68 3k4wA1 GLY 35 HA2 -0.09 0.02 0.31 -0.51 4.01 3.75 3k4wA1 GLY 35 HA3 -0.15 0.10 0.83 -0.51 4.01 4.28 3k4wA1 PHE 36 H -0.03 0.56 0.13 -0.55 8.34 8.45 3k4wA1 PHE 36 HA -0.11 0.11 0.84 -0.75 4.62 4.71 3k4wA1 PHE 36 HB2 -0.13 0.06 -0.01 -0.04 3.15 3.03 3k4wA1 PHE 36 HB3 -0.10 0.01 0.06 -0.04 3.06 2.98 3k4wA1 PHE 36 HD2 -0.23 0.02 -0.02 -0.04 7.28 7.01 3k4wA1 PHE 36 HE2 -0.45 0.02 -0.17 -0.04 7.38 6.74 3k4wA1 PHE 36 HZ -1.09 -0.00 -0.07 -0.04 7.32 6.12 3k4wA1 GLU 37 H 0.13 0.07 0.11 -0.55 8.60 8.37 3k4wA1 GLU 37 HA 0.04 0.16 0.68 -0.75 4.29 4.41 3k4wA1 GLU 37 HB2 0.06 -0.08 0.09 -0.04 2.09 2.11 3k4wA1 GLU 37 HB3 0.03 0.10 -0.06 -0.04 1.99 2.02 3k4wA1 GLU 37 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 3k4wA1 GLU 37 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 3k4wA1 PRO 38 HA -0.03 0.07 0.32 -0.51 4.44 4.30 3k4wA1 PRO 38 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.16 3k4wA1 PRO 38 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 3k4wA1 PRO 38 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 3k4wA1 PRO 38 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3k4wA1 PRO 38 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 3k4wA1 PRO 38 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 3k4wA1 ALA 39 H -0.03 0.17 0.10 -0.55 8.40 8.09 3k4wA1 ALA 39 HA 0.03 0.14 0.60 -0.75 4.34 4.36 3k4wA1 ALA 39 HB3 0.14 -0.03 0.13 -0.04 1.41 1.61 3k4wA1 PRO 40 HA 0.02 0.12 0.49 -0.51 4.44 4.56 3k4wA1 PRO 40 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 3k4wA1 PRO 40 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 3k4wA1 PRO 40 HG2 0.02 0.04 0.09 -0.04 2.03 2.15 3k4wA1 PRO 40 HG3 0.02 0.12 0.08 -0.04 2.03 2.22 3k4wA1 PRO 40 HD2 0.03 0.00 0.25 -0.04 3.68 3.92 3k4wA1 PRO 40 HD3 0.03 0.32 0.27 -0.04 3.65 4.23 3k4wA1 SER 41 H 0.06 0.11 -0.19 -0.55 8.46 7.89 3k4wA1 SER 41 HA 0.03 0.05 0.38 -0.75 4.49 4.20 3k4wA1 SER 41 HB2 0.01 0.18 0.03 -0.04 3.95 4.13 3k4wA1 SER 41 HB3 0.01 -0.02 -0.25 -0.04 3.93 3.63 3k4wA1 ALA 42 H 0.12 0.13 -0.38 -0.55 8.40 7.72 3k4wA1 ALA 42 HA 0.22 0.10 0.56 -0.75 4.34 4.48 3k4wA1 ALA 42 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 3k4wA1 GLU 43 H 0.03 0.38 -0.06 -0.55 8.60 8.41 3k4wA1 GLU 43 HA 0.02 0.03 0.34 -0.75 4.29 3.94 3k4wA1 GLU 43 HB2 0.02 0.07 0.16 -0.04 2.09 2.29 3k4wA1 GLU 43 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 3k4wA1 GLU 43 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 3k4wA1 GLU 43 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 3k4wA1 GLU 44 H 0.02 0.35 -0.13 -0.55 8.60 8.30 3k4wA1 GLU 44 HA 0.00 0.12 0.62 -0.75 4.29 4.28 3k4wA1 GLU 44 HB2 -0.00 -0.11 -0.11 -0.04 2.09 1.82 3k4wA1 GLU 44 HB3 0.00 -0.02 0.06 -0.04 1.99 2.00 3k4wA1 GLU 44 HG2 0.01 0.01 0.13 -0.04 2.34 2.46 3k4wA1 GLU 44 HG3 0.01 -0.07 -0.04 -0.04 2.34 2.19 3k4wA1 LYS 45 H 0.02 0.26 -0.42 -0.55 8.42 7.73 3k4wA1 LYS 45 HA -0.11 0.03 0.38 -0.75 4.32 3.86 3k4wA1 LYS 45 HB2 -0.08 0.06 0.24 -0.04 1.87 2.04 3k4wA1 LYS 45 HB3 -0.22 -0.09 0.17 -0.04 1.79 1.61 3k4wA1 LYS 45 HG2 0.03 0.21 -0.07 -0.04 1.46 1.59 3k4wA1 LYS 45 HG3 -0.01 0.02 -0.42 -0.04 1.46 1.01 3k4wA1 LYS 45 HD2 -0.07 -0.09 0.01 -0.04 1.69 1.50 3k4wA1 LYS 45 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3k4wA1 LYS 45 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3k4wA1 LYS 45 HE3 -0.00 -0.09 -0.00 -0.04 2.99 2.86 3k4wA1 SER 46 H -0.02 0.29 -0.02 -0.55 8.46 8.16 3k4wA1 SER 46 HA -0.05 0.22 0.94 -0.75 4.49 4.85 3k4wA1 SER 46 HB2 -0.02 0.17 -0.05 -0.04 3.95 4.01 3k4wA1 SER 46 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 3k4wA1 LEU 47 H -0.10 0.37 0.14 -0.55 8.37 8.23 3k4wA1 LEU 47 HA -0.28 0.06 0.42 -0.75 4.35 3.79 3k4wA1 LEU 47 HB2 -0.16 0.19 0.00 -0.04 1.64 1.63 3k4wA1 LEU 47 HB3 -0.11 -0.03 0.09 -0.04 1.64 1.55 3k4wA1 LEU 47 HG -0.67 -0.02 -0.28 -0.04 1.64 0.64 3k4wA1 LEU 47 HD13 -0.57 -0.01 -0.10 -0.04 0.93 0.20 3k4wA1 LEU 47 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.73 3k4wA1 GLU 48 H -0.06 0.15 -0.09 -0.55 8.60 8.05 3k4wA1 GLU 48 HA 0.11 0.14 0.48 -0.75 4.29 4.27 3k4wA1 GLU 48 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 3k4wA1 GLU 48 HB3 0.05 0.05 -0.06 -0.04 1.99 1.99 3k4wA1 GLU 48 HG2 0.08 -0.01 0.03 -0.04 2.34 2.40 3k4wA1 GLU 48 HG3 0.07 0.05 0.01 -0.04 2.34 2.44 3k4wA1 LEU 49 H -0.03 0.12 -0.26 -0.55 8.37 7.65 3k4wA1 LEU 49 HA 0.00 0.10 0.59 -0.75 4.35 4.29 3k4wA1 LEU 49 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 3k4wA1 LEU 49 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 3k4wA1 LEU 49 HG 0.00 0.03 0.00 -0.04 1.64 1.64 3k4wA1 LEU 49 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 3k4wA1 LEU 49 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3k4wA1 MET 50 H -0.12 0.41 -0.17 -0.55 8.47 8.04 3k4wA1 MET 50 HA -0.14 -0.09 0.48 -0.75 4.52 4.02 3k4wA1 MET 50 HB2 -0.14 0.04 0.06 -0.04 2.15 2.07 3k4wA1 MET 50 HB3 -0.39 0.17 0.08 -0.04 2.03 1.85 3k4wA1 MET 50 HG2 -0.46 -0.08 -0.02 -0.04 2.63 2.02 3k4wA1 MET 50 HG3 -0.63 -0.04 -0.07 -0.04 2.56 1.78 3k4wA1 MET 50 HE3 -0.33 0.03 -0.20 -0.04 2.10 1.56 3k4wA1 PHE 51 H -0.23 0.53 -0.10 -0.55 8.34 8.00 3k4wA1 PHE 51 HA -0.12 0.07 0.50 -0.75 4.62 4.32 3k4wA1 PHE 51 HB2 -0.08 0.08 0.12 -0.04 3.15 3.23 3k4wA1 PHE 51 HB3 -0.10 0.02 -0.06 -0.04 3.06 2.88 3k4wA1 PHE 51 HD2 -0.15 -0.03 -0.03 -0.04 7.28 7.02 3k4wA1 PHE 51 HE2 -0.55 0.01 -0.09 -0.04 7.38 6.72 3k4wA1 PHE 51 HZ -1.15 0.03 -0.07 -0.04 7.32 6.09 3k4wA1 GLU 52 H 0.07 0.37 -0.23 -0.55 8.60 8.27 3k4wA1 GLU 52 HA 0.03 0.06 0.59 -0.75 4.29 4.21 3k4wA1 GLU 52 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 3k4wA1 GLU 52 HB3 0.01 0.11 0.22 -0.04 1.99 2.30 3k4wA1 GLU 52 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.14 3k4wA1 GLU 52 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3k4wA1 GLU 53 H -0.02 0.50 -0.03 -0.55 8.60 8.51 3k4wA1 GLU 53 HA -0.00 0.02 0.41 -0.75 4.29 3.97 3k4wA1 GLU 53 HB2 -0.08 0.12 0.21 -0.04 2.09 2.31 3k4wA1 GLU 53 HB3 -0.04 -0.15 0.07 -0.04 1.99 1.83 3k4wA1 GLU 53 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 3k4wA1 GLU 53 HG3 -0.00 0.10 0.08 -0.04 2.34 2.48 3k4wA1 MET 54 H -0.03 0.62 -0.17 -0.55 8.47 8.33 3k4wA1 MET 54 HA -0.03 -0.09 0.33 -0.75 4.52 3.98 3k4wA1 MET 54 HB2 0.01 0.15 0.20 -0.04 2.15 2.47 3k4wA1 MET 54 HB3 0.02 0.13 0.08 -0.04 2.03 2.22 3k4wA1 MET 54 HG2 -0.01 0.18 -0.11 -0.04 2.63 2.64 3k4wA1 MET 54 HG3 -0.05 -0.16 -0.06 -0.04 2.56 2.25 3k4wA1 MET 54 HE3 -0.05 0.07 -0.28 -0.04 2.10 1.79 3k4wA1 ALA 55 H 0.00 0.45 -0.08 -0.55 8.40 8.22 3k4wA1 ALA 55 HA -0.02 0.11 0.50 -0.75 4.34 4.17 3k4wA1 ALA 55 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3k4wA1 ALA 56 H 0.00 0.54 -0.09 -0.55 8.40 8.30 3k4wA1 ALA 56 HA 0.01 0.03 0.46 -0.75 4.34 4.09 3k4wA1 ALA 56 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 3k4wA1 ALA 57 H 0.01 0.46 -0.29 -0.55 8.40 8.02 3k4wA1 ALA 57 HA 0.04 0.03 0.53 -0.75 4.34 4.18 3k4wA1 ALA 57 HB3 0.04 -0.05 -0.11 -0.04 1.41 1.25 3k4wA1 GLY 58 H -0.00 0.27 -0.41 -0.55 8.43 7.74 3k4wA1 GLY 58 HA2 -0.02 0.03 0.28 -0.51 4.01 3.80 3k4wA1 GLY 58 HA3 -0.02 0.11 0.67 -0.51 4.01 4.25 3k4wA1 ILE 59 H -0.01 0.58 0.04 -0.55 8.25 8.31 3k4wA1 ILE 59 HA -0.03 0.12 0.76 -0.75 4.18 4.28 3k4wA1 ILE 59 HB 0.01 -0.06 0.07 -0.04 1.89 1.88 3k4wA1 ILE 59 HG12 0.01 0.01 -0.17 -0.04 1.49 1.30 3k4wA1 ILE 59 HG13 0.00 0.08 -0.30 -0.04 1.21 0.95 3k4wA1 ILE 59 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.68 3k4wA1 ILE 59 HD13 0.17 -0.05 -0.08 -0.04 0.88 0.88 3k4wA1 GLU 60 H -0.01 0.63 0.45 -0.55 8.60 9.13 3k4wA1 GLU 60 HA -0.05 0.08 0.46 -0.75 4.29 4.02 3k4wA1 GLU 60 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.11 3k4wA1 GLU 60 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 3k4wA1 GLU 60 HG2 -0.06 0.06 0.07 -0.04 2.34 2.38 3k4wA1 GLU 60 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.24 3k4wA1 GLN 61 H 0.03 0.34 0.35 -0.55 8.47 8.65 3k4wA1 GLN 61 HA -0.07 0.33 0.92 -0.75 4.36 4.78 3k4wA1 GLN 61 HB2 0.15 -0.11 -0.07 -0.04 2.15 2.07 3k4wA1 GLN 61 HB3 0.07 -0.01 -0.16 -0.04 2.02 1.88 3k4wA1 GLN 61 HG2 -0.10 0.08 -0.24 -0.04 2.40 2.10 3k4wA1 GLN 61 HG3 -0.03 0.09 -0.52 -0.04 2.39 1.89 3k4wA1 GLN 61 HE21 0.07 -0.05 -0.09 -0.04 6.97 6.85 3k4wA1 GLN 61 HE22 0.01 0.07 -0.10 -0.04 7.69 7.63 3k4wA1 GLY 62 H 0.08 0.73 0.34 -0.55 8.43 9.03 3k4wA1 GLY 62 HA2 0.12 0.16 0.99 -0.51 4.01 4.77 3k4wA1 GLY 62 HA3 0.18 -0.05 0.27 -0.51 4.01 3.90 3k4wA1 VAL 63 H -0.00 0.68 0.22 -0.55 8.24 8.59 3k4wA1 VAL 63 HA 0.03 0.18 0.75 -0.75 4.13 4.34 3k4wA1 VAL 63 HB -0.49 -0.02 0.04 -0.04 2.12 1.61 3k4wA1 VAL 63 HG13 -0.45 0.01 -0.19 -0.04 0.97 0.30 3k4wA1 VAL 63 HG23 -0.31 0.01 -0.17 -0.04 0.95 0.43 3k4wA1 CYS 64 H 0.01 0.60 0.19 -0.55 8.50 8.75 3k4wA1 CYS 64 HA -0.13 0.28 0.78 -0.75 4.58 4.75 3k4wA1 CYS 64 HB2 0.02 0.00 0.08 -0.04 2.97 3.03 3k4wA1 CYS 64 HB3 0.04 -0.07 -0.01 -0.04 2.97 2.89 3k4wA1 VAL 65 H -0.01 0.20 0.09 -0.55 8.24 7.96 3k4wA1 VAL 65 HA 0.04 0.08 0.44 -0.75 4.13 3.94 3k4wA1 VAL 65 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 3k4wA1 VAL 65 HG13 0.03 0.03 -0.17 -0.04 0.97 0.83 3k4wA1 VAL 65 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 3k4wA1 GLY 66 H 0.07 0.27 0.17 -0.55 8.43 8.39 3k4wA1 GLY 66 HA2 0.06 0.05 0.52 -0.51 4.01 4.12 3k4wA1 GLY 66 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 3k4wA1 ARG 67 H -0.02 0.13 0.18 -0.55 8.46 8.19 3k4wA1 ARG 67 HA 0.06 0.17 0.90 -0.75 4.34 4.72 3k4wA1 ARG 67 HB2 0.07 0.05 -0.04 -0.04 1.90 1.93 3k4wA1 ARG 67 HB3 0.04 0.02 0.08 -0.04 1.80 1.90 3k4wA1 ARG 67 HG2 0.06 0.00 -0.16 -0.04 1.67 1.54 3k4wA1 ARG 67 HG3 0.08 -0.03 -0.04 -0.04 1.67 1.64 3k4wA1 ARG 67 HD2 0.05 0.06 -0.03 -0.04 3.22 3.27 3k4wA1 ARG 67 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 3k4wA1 ASN 68 H 0.08 0.22 -0.11 -0.55 8.53 8.18 3k4wA1 ASN 68 HA -0.01 0.16 0.69 -0.75 4.76 4.85 3k4wA1 ASN 68 HB2 0.01 -0.01 -0.19 -0.04 2.88 2.65 3k4wA1 ASN 68 HB3 -0.07 -0.05 -0.02 -0.04 2.79 2.61 3k4wA1 ASN 68 HD21 -0.06 -0.15 0.01 -0.04 7.03 6.80 3k4wA1 ASN 68 HD22 -0.05 0.16 -0.15 -0.04 7.74 7.66 3k4wA1 SER 69 H 0.04 0.46 -0.21 -0.55 8.46 8.20 3k4wA1 SER 69 HA 0.14 0.14 0.76 -0.75 4.49 4.77 3k4wA1 SER 69 HB2 0.12 0.05 -0.16 -0.04 3.95 3.92 3k4wA1 SER 69 HB3 0.07 -0.04 -0.09 -0.04 3.93 3.82 3k4wA1 SER 70 H 0.07 0.14 0.15 -0.55 8.46 8.27 3k4wA1 SER 70 HA 0.01 0.22 0.80 -0.75 4.49 4.76 3k4wA1 SER 70 HB2 0.00 0.05 0.12 -0.04 3.95 4.07 3k4wA1 SER 70 HB3 0.01 -0.11 0.10 -0.04 3.93 3.89 3k4wA1 VAL 71 H 0.06 0.15 0.08 -0.55 8.24 7.99 3k4wA1 VAL 71 HA 0.03 0.17 0.69 -0.75 4.13 4.26 3k4wA1 VAL 71 HB 0.04 0.14 0.11 -0.04 2.12 2.38 3k4wA1 VAL 71 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 3k4wA1 VAL 71 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.83 3k4wA1 LEU 72 H 0.05 0.01 -0.11 -0.55 8.37 7.78 3k4wA1 LEU 72 HA 0.04 0.25 0.87 -0.75 4.35 4.76 3k4wA1 LEU 72 HB2 0.06 0.00 0.01 -0.04 1.64 1.67 3k4wA1 LEU 72 HB3 0.05 -0.05 0.14 -0.04 1.64 1.74 3k4wA1 LEU 72 HG 0.05 -0.02 -0.09 -0.04 1.64 1.53 3k4wA1 LEU 72 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 3k4wA1 LEU 72 HD23 0.05 0.04 -0.25 -0.04 0.89 0.69 3k4wA1 GLY 73 H 0.03 0.07 -0.46 -0.55 8.43 7.52 3k4wA1 GLY 73 HA2 0.02 0.09 0.27 -0.51 4.01 3.87 3k4wA1 GLY 73 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 3k4wA1 SER 74 H 0.00 0.24 0.09 -0.55 8.46 8.25 3k4wA1 SER 74 HA -0.02 0.29 1.18 -0.75 4.49 5.19 3k4wA1 SER 74 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.90 3k4wA1 SER 74 HB3 -0.04 -0.08 -0.15 -0.04 3.93 3.62 3k4wA1 VAL 75 H -0.07 0.69 0.30 -0.55 8.24 8.62 3k4wA1 VAL 75 HA -0.14 0.09 0.75 -0.75 4.13 4.07 3k4wA1 VAL 75 HB -0.27 0.16 -0.14 -0.04 2.12 1.83 3k4wA1 VAL 75 HG13 -0.37 0.01 0.15 -0.04 0.97 0.73 3k4wA1 VAL 75 HG23 -0.61 -0.01 -0.16 -0.04 0.95 0.12 3k4wA1 SER 76 H -0.10 0.10 0.08 -0.55 8.46 7.99 3k4wA1 SER 76 HA -0.07 0.14 0.34 -0.75 4.49 4.14 3k4wA1 SER 76 HB2 -0.06 0.02 0.17 -0.04 3.95 4.04 3k4wA1 SER 76 HB3 -0.06 0.11 0.13 -0.04 3.93 4.06 3k4wA1 ASN 77 H -0.05 0.19 0.19 -0.55 8.53 8.31 3k4wA1 ASN 77 HA -0.05 0.14 0.64 -0.75 4.76 4.74 3k4wA1 ASN 77 HB2 -0.03 -0.00 0.14 -0.04 2.88 2.94 3k4wA1 ASN 77 HB3 -0.02 0.11 0.08 -0.04 2.79 2.92 3k4wA1 ASN 77 HD21 -0.03 0.63 0.21 -0.04 7.03 7.80 3k4wA1 ASN 77 HD22 -0.04 -0.05 0.11 -0.04 7.74 7.73 3k4wA1 ALA 78 H -0.04 0.05 -0.08 -0.55 8.40 7.79 3k4wA1 ALA 78 HA -0.02 0.19 0.42 -0.75 4.34 4.17 3k4wA1 ALA 78 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 3k4wA1 ASP 79 H -0.07 0.02 -0.31 -0.55 8.40 7.50 3k4wA1 ASP 79 HA -0.04 0.07 0.35 -0.75 4.63 4.27 3k4wA1 ASP 79 HB2 -0.14 0.07 0.10 -0.04 2.71 2.70 3k4wA1 ASP 79 HB3 -0.14 -0.10 0.02 -0.04 2.70 2.44 3k4wA1 VAL 80 H -0.13 0.45 -0.09 -0.55 8.24 7.92 3k4wA1 VAL 80 HA 0.00 -0.00 0.48 -0.75 4.13 3.86 3k4wA1 VAL 80 HB -0.03 0.08 0.16 -0.04 2.12 2.29 3k4wA1 VAL 80 HG13 0.09 0.06 0.03 -0.04 0.97 1.11 3k4wA1 VAL 80 HG23 -0.22 0.03 0.02 -0.04 0.95 0.74 3k4wA1 ALA 81 H -0.00 0.56 -0.18 -0.55 8.40 8.23 3k4wA1 ALA 81 HA 0.04 0.05 0.45 -0.75 4.34 4.13 3k4wA1 ALA 81 HB3 0.01 0.05 0.11 -0.04 1.41 1.55 3k4wA1 ALA 82 H 0.02 0.32 -0.23 -0.55 8.40 7.96 3k4wA1 ALA 82 HA 0.02 0.08 0.50 -0.75 4.34 4.18 3k4wA1 ALA 82 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 3k4wA1 VAL 83 H 0.08 0.51 -0.05 -0.55 8.24 8.23 3k4wA1 VAL 83 HA 0.22 -0.03 0.37 -0.75 4.13 3.93 3k4wA1 VAL 83 HB 0.16 0.19 0.14 -0.04 2.12 2.57 3k4wA1 VAL 83 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 3k4wA1 VAL 83 HG23 0.21 -0.00 -0.05 -0.04 0.95 1.07 3k4wA1 ALA 84 H 0.13 0.43 -0.22 -0.55 8.40 8.19 3k4wA1 ALA 84 HA 0.29 0.04 0.29 -0.75 4.34 4.20 3k4wA1 ALA 84 HB3 0.11 0.04 0.00 -0.04 1.41 1.52 3k4wA1 LYS 85 H 0.06 0.44 -0.13 -0.55 8.42 8.24 3k4wA1 LYS 85 HA 0.02 0.13 0.75 -0.75 4.32 4.48 3k4wA1 LYS 85 HB2 -0.00 -0.06 0.13 -0.04 1.87 1.90 3k4wA1 LYS 85 HB3 0.02 0.05 0.12 -0.04 1.79 1.94 3k4wA1 LYS 85 HG2 0.02 0.27 0.18 -0.04 1.46 1.89 3k4wA1 LYS 85 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 3k4wA1 LYS 85 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3k4wA1 LYS 85 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3k4wA1 LYS 85 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3k4wA1 LYS 85 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3k4wA1 ALA 86 H -0.00 0.47 -0.18 -0.55 8.40 8.14 3k4wA1 ALA 86 HA -0.20 0.02 0.58 -0.75 4.34 3.99 3k4wA1 ALA 86 HB3 -0.29 -0.02 0.09 -0.04 1.41 1.15 3k4wA1 TYR 87 H 0.11 0.30 -0.42 -0.55 8.29 7.73 3k4wA1 TYR 87 HA -0.03 0.13 0.80 -0.75 4.56 4.70 3k4wA1 TYR 87 HB2 0.32 0.08 0.11 -0.04 3.06 3.53 3k4wA1 TYR 87 HB3 -0.17 -0.10 0.13 -0.04 2.98 2.80 3k4wA1 TYR 87 HD2 0.16 0.07 -0.01 -0.04 7.15 7.33 3k4wA1 TYR 87 HE2 0.16 -0.07 -0.05 -0.04 6.85 6.85 3k4wA1 PRO 88 HA 0.02 0.29 0.34 -0.51 4.44 4.58 3k4wA1 PRO 88 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.25 3k4wA1 PRO 88 HB3 0.00 0.09 0.17 -0.04 2.02 2.24 3k4wA1 PRO 88 HG2 -0.03 -0.06 0.02 -0.04 2.03 1.92 3k4wA1 PRO 88 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 3k4wA1 PRO 88 HD2 -0.04 0.04 -0.02 -0.04 3.68 3.62 3k4wA1 PRO 88 HD3 -0.05 0.33 -0.37 -0.04 3.65 3.52 3k4wA1 ASP 89 H -0.06 0.07 -0.23 -0.55 8.40 7.64 3k4wA1 ASP 89 HA -0.07 0.19 0.78 -0.75 4.63 4.78 3k4wA1 ASP 89 HB2 -0.09 0.02 0.12 -0.04 2.71 2.72 3k4wA1 ASP 89 HB3 -0.07 -0.03 0.06 -0.04 2.70 2.62 3k4wA1 LYS 90 H -0.18 0.40 -0.12 -0.55 8.42 7.96 3k4wA1 LYS 90 HA -0.29 0.35 0.98 -0.75 4.32 4.60 3k4wA1 LYS 90 HB2 -0.60 0.08 0.06 -0.04 1.87 1.36 3k4wA1 LYS 90 HB3 -1.01 -0.09 -0.05 -0.04 1.79 0.60 3k4wA1 LYS 90 HG2 -0.33 -0.06 -0.24 -0.04 1.46 0.79 3k4wA1 LYS 90 HG3 -0.64 -0.07 -0.05 -0.04 1.46 0.65 3k4wA1 LYS 90 HD2 -0.41 -0.12 -0.03 -0.04 1.69 1.09 3k4wA1 LYS 90 HD3 -0.29 0.13 0.04 -0.04 1.68 1.52 3k4wA1 LYS 90 HE2 -0.25 -0.04 -0.07 -0.04 2.99 2.59 3k4wA1 LYS 90 HE3 -0.31 -0.10 -0.02 -0.04 2.99 2.52 3k4wA1 PHE 91 H -0.12 0.38 0.19 -0.55 8.34 8.23 3k4wA1 PHE 91 HA -0.12 0.29 1.14 -0.75 4.62 5.18 3k4wA1 PHE 91 HB2 0.05 0.03 -0.02 -0.04 3.15 3.17 3k4wA1 PHE 91 HB3 0.01 -0.04 -0.09 -0.04 3.06 2.90 3k4wA1 PHE 91 HD2 0.09 0.12 -0.09 -0.04 7.28 7.36 3k4wA1 PHE 91 HE2 -0.12 -0.05 -0.14 -0.04 7.38 7.03 3k4wA1 PHE 91 HZ -0.26 -0.09 -0.14 -0.04 7.32 6.79 3k4wA1 HIS 92 H 0.08 0.59 0.30 -0.55 8.41 8.83 3k4wA1 HIS 92 HA 0.08 0.29 0.95 -0.75 4.63 5.19 3k4wA1 HIS 92 HB2 -0.02 -0.12 0.05 -0.04 3.26 3.13 3k4wA1 HIS 92 HB3 0.01 0.09 -0.02 -0.04 3.20 3.24 3k4wA1 HIS 92 HD2 0.03 -0.08 -0.33 -0.04 6.97 6.55 3k4wA1 HIS 92 HE1 0.03 0.02 -0.12 -0.04 7.75 7.63 3k4wA1 PRO 93 HA 0.08 0.06 0.38 -0.51 4.44 4.45 3k4wA1 PRO 93 HB2 0.06 -0.03 -0.13 -0.04 2.28 2.13 3k4wA1 PRO 93 HB3 0.08 0.04 -0.08 -0.04 2.02 2.03 3k4wA1 PRO 93 HG2 0.07 -0.01 0.05 -0.04 2.03 2.10 3k4wA1 PRO 93 HG3 0.07 0.09 0.03 -0.04 2.03 2.19 3k4wA1 PRO 93 HD2 0.13 0.09 0.15 -0.04 3.68 4.01 3k4wA1 PRO 93 HD3 0.12 0.24 0.22 -0.04 3.65 4.20 3k4wA1 VAL 94 H 0.05 0.38 0.27 -0.55 8.24 8.39 3k4wA1 VAL 94 HA 0.03 0.22 0.82 -0.75 4.13 4.44 3k4wA1 VAL 94 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 3k4wA1 VAL 94 HG13 0.03 -0.02 -0.40 -0.04 0.97 0.54 3k4wA1 VAL 94 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.60 3k4wA1 GLY 95 H 0.04 0.87 0.30 -0.55 8.43 9.09 3k4wA1 GLY 95 HA2 0.02 0.02 0.76 -0.51 4.01 4.30 3k4wA1 GLY 95 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 3k4wA1 SER 96 H 0.01 0.08 0.18 -0.55 8.46 8.18 3k4wA1 SER 96 HA 0.06 0.38 1.36 -0.75 4.49 5.54 3k4wA1 SER 96 HB2 0.10 0.08 0.07 -0.04 3.95 4.16 3k4wA1 SER 96 HB3 0.06 0.05 -0.16 -0.04 3.93 3.84 3k4wA1 ILE 97 H 0.13 0.53 0.31 -0.55 8.25 8.67 3k4wA1 ILE 97 HA -0.06 0.09 0.86 -0.75 4.18 4.31 3k4wA1 ILE 97 HB 0.10 0.06 0.09 -0.04 1.89 2.09 3k4wA1 ILE 97 HG12 -0.04 -0.04 -0.12 -0.04 1.49 1.26 3k4wA1 ILE 97 HG13 0.01 0.01 -0.51 -0.04 1.21 0.68 3k4wA1 ILE 97 HG23 -0.05 -0.03 -0.10 -0.04 0.93 0.71 3k4wA1 ILE 97 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 3k4wA1 GLU 98 H -0.27 0.22 0.05 -0.55 8.60 8.06 3k4wA1 GLU 98 HA -1.83 0.10 0.41 -0.75 4.29 2.23 3k4wA1 GLU 98 HB2 -0.68 0.22 0.21 -0.04 2.09 1.81 3k4wA1 GLU 98 HB3 -0.33 -0.06 0.08 -0.04 1.99 1.64 3k4wA1 GLU 98 HG2 -0.40 -0.05 -0.13 -0.04 2.34 1.73 3k4wA1 GLU 98 HG3 -0.95 0.00 -0.31 -0.04 2.34 1.05 3k4wA1 ALA 99 H -1.66 0.32 0.05 -0.55 8.40 6.56 3k4wA1 ALA 99 HA -0.36 0.14 0.84 -0.75 4.34 4.20 3k4wA1 ALA 99 HB3 -0.24 0.01 -0.22 -0.04 1.41 0.92 3k4wA1 ALA 100 H -0.15 0.08 0.14 -0.55 8.40 7.92 3k4wA1 ALA 100 HA -0.01 0.19 0.72 -0.75 4.34 4.49 3k4wA1 ALA 100 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.46 3k4wA1 THR 101 H -0.07 -0.02 0.13 -0.55 8.28 7.77 3k4wA1 THR 101 HA -0.01 0.26 0.29 -0.75 4.39 4.18 3k4wA1 THR 101 HB -0.02 0.03 0.11 -0.04 4.32 4.40 3k4wA1 THR 101 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 3k4wA1 ARG 102 H -0.01 0.24 0.18 -0.55 8.46 8.32 3k4wA1 ARG 102 HA -0.03 0.17 0.45 -0.75 4.34 4.18 3k4wA1 ARG 102 HB2 0.00 0.08 0.18 -0.04 1.90 2.12 3k4wA1 ARG 102 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 3k4wA1 ARG 102 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 3k4wA1 ARG 102 HG3 -0.01 0.05 0.07 -0.04 1.67 1.73 3k4wA1 ARG 102 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 3k4wA1 ARG 102 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 3k4wA1 LYS 103 H -0.03 0.08 -0.17 -0.55 8.42 7.75 3k4wA1 LYS 103 HA -0.05 0.15 0.32 -0.75 4.32 3.99 3k4wA1 LYS 103 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 3k4wA1 LYS 103 HB3 -0.03 0.07 0.05 -0.04 1.79 1.84 3k4wA1 LYS 103 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 3k4wA1 LYS 103 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.30 3k4wA1 LYS 103 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 3k4wA1 LYS 103 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 3k4wA1 LYS 103 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3k4wA1 LYS 103 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 3k4wA1 GLU 104 H -0.06 0.16 -0.50 -0.55 8.60 7.66 3k4wA1 GLU 104 HA -0.07 0.13 0.43 -0.75 4.29 4.02 3k4wA1 GLU 104 HB2 -0.08 -0.15 0.16 -0.04 2.09 1.98 3k4wA1 GLU 104 HB3 -0.12 0.03 0.04 -0.04 1.99 1.90 3k4wA1 GLU 104 HG2 -0.10 0.08 0.07 -0.04 2.34 2.35 3k4wA1 GLU 104 HG3 -0.07 0.05 0.05 -0.04 2.34 2.32 3k4wA1 ALA 105 H -0.09 0.48 -0.05 -0.55 8.40 8.19 3k4wA1 ALA 105 HA -0.12 0.02 0.42 -0.75 4.34 3.90 3k4wA1 ALA 105 HB3 -0.08 0.05 0.04 -0.04 1.41 1.38 3k4wA1 MET 106 H -0.09 0.37 -0.25 -0.55 8.47 7.94 3k4wA1 MET 106 HA -0.19 0.10 0.31 -0.75 4.52 3.98 3k4wA1 MET 106 HB2 -0.09 0.01 0.09 -0.04 2.15 2.12 3k4wA1 MET 106 HB3 -0.13 0.03 -0.02 -0.04 2.03 1.86 3k4wA1 MET 106 HG2 -0.10 0.02 -0.03 -0.04 2.63 2.48 3k4wA1 MET 106 HG3 -0.14 0.02 -0.03 -0.04 2.56 2.37 3k4wA1 MET 106 HE3 -0.87 0.01 -0.01 -0.04 2.10 1.19 3k4wA1 ALA 107 H -0.08 0.34 -0.22 -0.55 8.40 7.89 3k4wA1 ALA 107 HA -0.06 0.08 0.58 -0.75 4.34 4.18 3k4wA1 ALA 107 HB3 -0.06 0.02 0.13 -0.04 1.41 1.47 3k4wA1 GLN 108 H -0.09 0.34 -0.31 -0.55 8.47 7.87 3k4wA1 GLN 108 HA -0.06 0.01 0.53 -0.75 4.36 4.09 3k4wA1 GLN 108 HB2 -0.09 0.08 0.19 -0.04 2.15 2.28 3k4wA1 GLN 108 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 3k4wA1 GLN 108 HG2 -0.08 -0.05 0.07 -0.04 2.40 2.29 3k4wA1 GLN 108 HG3 -0.09 0.08 0.06 -0.04 2.39 2.39 3k4wA1 GLN 108 HE21 -0.23 0.42 -0.01 -0.04 6.97 7.11 3k4wA1 GLN 108 HE22 -0.14 -0.04 -0.02 -0.04 7.69 7.45 3k4wA1 MET 109 H -0.09 0.65 -0.02 -0.55 8.47 8.46 3k4wA1 MET 109 HA -0.03 0.03 0.47 -0.75 4.52 4.24 3k4wA1 MET 109 HB2 -0.12 -0.02 0.07 -0.04 2.15 2.05 3k4wA1 MET 109 HB3 -0.21 0.06 0.14 -0.04 2.03 1.97 3k4wA1 MET 109 HG2 -0.36 -0.02 -0.05 -0.04 2.63 2.16 3k4wA1 MET 109 HG3 -0.18 0.03 -0.19 -0.04 2.56 2.18 3k4wA1 MET 109 HE3 0.11 0.00 -0.08 -0.04 2.10 2.09 3k4wA1 GLN 110 H -0.09 0.44 -0.26 -0.55 8.47 8.03 3k4wA1 GLN 110 HA -0.02 0.08 0.49 -0.75 4.36 4.16 3k4wA1 GLN 110 HB2 -0.06 0.04 0.12 -0.04 2.15 2.21 3k4wA1 GLN 110 HB3 -0.04 0.08 0.16 -0.04 2.02 2.18 3k4wA1 GLN 110 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.29 3k4wA1 GLN 110 HG3 -0.01 -0.02 -0.16 -0.04 2.39 2.16 3k4wA1 GLN 110 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 3k4wA1 GLN 110 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3k4wA1 GLU 111 H -0.03 0.42 -0.14 -0.55 8.60 8.30 3k4wA1 GLU 111 HA -0.01 0.04 0.45 -0.75 4.29 4.02 3k4wA1 GLU 111 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 3k4wA1 GLU 111 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 3k4wA1 GLU 111 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 3k4wA1 GLU 111 HG3 -0.02 0.00 0.04 -0.04 2.34 2.31 3k4wA1 ILE 112 H -0.02 0.58 -0.10 -0.55 8.25 8.16 3k4wA1 ILE 112 HA 0.00 -0.09 0.39 -0.75 4.18 3.73 3k4wA1 ILE 112 HB 0.01 0.12 0.15 -0.04 1.89 2.13 3k4wA1 ILE 112 HG12 0.01 -0.14 0.03 -0.04 1.49 1.35 3k4wA1 ILE 112 HG13 -0.01 -0.05 0.05 -0.04 1.21 1.16 3k4wA1 ILE 112 HG23 0.03 0.03 -0.24 -0.04 0.93 0.71 3k4wA1 ILE 112 HD13 0.00 0.03 -0.29 -0.04 0.88 0.58 3k4wA1 LEU 113 H 0.02 0.51 -0.14 -0.55 8.37 8.22 3k4wA1 LEU 113 HA 0.04 0.30 0.48 -0.75 4.35 4.42 3k4wA1 LEU 113 HB2 0.05 -0.01 0.11 -0.04 1.64 1.74 3k4wA1 LEU 113 HB3 0.06 -0.01 0.06 -0.04 1.64 1.70 3k4wA1 LEU 113 HG 0.07 0.04 0.08 -0.04 1.64 1.80 3k4wA1 LEU 113 HD13 0.20 -0.04 -0.07 -0.04 0.93 0.98 3k4wA1 LEU 113 HD23 0.09 0.05 -0.01 -0.04 0.89 0.98 3k4wA1 ASP 114 H 0.01 0.56 -0.12 -0.55 8.40 8.30 3k4wA1 ASP 114 HA 0.01 0.03 0.50 -0.75 4.63 4.42 3k4wA1 ASP 114 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 3k4wA1 ASP 114 HB3 0.00 -0.08 0.04 -0.04 2.70 2.61 3k4wA1 LEU 115 H 0.01 0.52 -0.25 -0.55 8.37 8.11 3k4wA1 LEU 115 HA 0.01 0.01 0.57 -0.75 4.35 4.18 3k4wA1 LEU 115 HB2 0.01 0.11 0.07 -0.04 1.64 1.79 3k4wA1 LEU 115 HB3 0.01 -0.07 0.12 -0.04 1.64 1.66 3k4wA1 LEU 115 HG -0.00 0.26 -0.01 -0.04 1.64 1.85 3k4wA1 LEU 115 HD13 -0.01 -0.04 -0.26 -0.04 0.93 0.58 3k4wA1 LEU 115 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.81 3k4wA1 GLY 116 H 0.02 0.48 -0.50 -0.55 8.43 7.89 3k4wA1 GLY 116 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 3k4wA1 GLY 116 HA3 0.02 0.03 0.48 -0.51 4.01 4.04 3k4wA1 ILE 117 H 0.03 0.18 -0.29 -0.55 8.25 7.61 3k4wA1 ILE 117 HA 0.04 0.09 0.60 -0.75 4.18 4.15 3k4wA1 ILE 117 HB 0.03 0.03 -0.01 -0.04 1.89 1.89 3k4wA1 ILE 117 HG12 0.04 0.03 -0.13 -0.04 1.49 1.38 3k4wA1 ILE 117 HG13 0.03 0.07 -0.15 -0.04 1.21 1.12 3k4wA1 ILE 117 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 3k4wA1 ILE 117 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.70 3k4wA1 ARG 118 H 0.04 0.11 0.18 -0.55 8.46 8.24 3k4wA1 ARG 118 HA 0.04 0.18 0.82 -0.75 4.34 4.63 3k4wA1 ARG 118 HB2 0.03 -0.07 0.00 -0.04 1.90 1.82 3k4wA1 ARG 118 HB3 0.03 0.18 0.18 -0.04 1.80 2.15 3k4wA1 ARG 118 HG2 0.03 0.08 -0.32 -0.04 1.67 1.42 3k4wA1 ARG 118 HG3 0.03 0.03 -0.08 -0.04 1.67 1.61 3k4wA1 ARG 118 HD2 0.03 0.11 0.04 -0.04 3.22 3.35 3k4wA1 ARG 118 HD3 0.04 0.03 -0.12 -0.04 3.22 3.12 3k4wA1 ILE 119 H 0.04 0.05 0.15 -0.55 8.25 7.94 3k4wA1 ILE 119 HA 0.04 0.38 0.91 -0.75 4.18 4.76 3k4wA1 ILE 119 HB 0.02 -0.07 0.08 -0.04 1.89 1.88 3k4wA1 ILE 119 HG12 0.03 0.16 -0.06 -0.04 1.49 1.59 3k4wA1 ILE 119 HG13 0.03 -0.12 -0.32 -0.04 1.21 0.76 3k4wA1 ILE 119 HG23 0.06 0.02 -0.12 -0.04 0.93 0.84 3k4wA1 ILE 119 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 3k4wA1 VAL 120 H 0.06 0.59 0.28 -0.55 8.24 8.62 3k4wA1 VAL 120 HA 0.05 0.26 1.04 -0.75 4.13 4.73 3k4wA1 VAL 120 HB 0.07 -0.00 -0.11 -0.04 2.12 2.03 3k4wA1 VAL 120 HG13 0.09 0.03 -0.04 -0.04 0.97 1.00 3k4wA1 VAL 120 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 3k4wA1 ASN 121 H 0.07 0.85 0.36 -0.55 8.53 9.26 3k4wA1 ASN 121 HA 0.08 0.34 0.98 -0.75 4.76 5.41 3k4wA1 ASN 121 HB2 0.06 -0.01 -0.11 -0.04 2.88 2.78 3k4wA1 ASN 121 HB3 0.07 -0.05 -0.08 -0.04 2.79 2.69 3k4wA1 ASN 121 HD21 0.05 -0.09 -0.22 -0.04 7.03 6.72 3k4wA1 ASN 121 HD22 0.07 0.12 -0.09 -0.04 7.74 7.80 3k4wA1 LEU 122 H 0.10 0.64 0.33 -0.55 8.37 8.89 3k4wA1 LEU 122 HA 0.24 0.13 0.99 -0.75 4.35 4.95 3k4wA1 LEU 122 HB2 0.13 0.03 0.23 -0.04 1.64 1.98 3k4wA1 LEU 122 HB3 0.12 -0.04 0.08 -0.04 1.64 1.76 3k4wA1 LEU 122 HG 0.15 0.03 -0.31 -0.04 1.64 1.47 3k4wA1 LEU 122 HD13 0.22 0.00 -0.07 -0.04 0.93 1.04 3k4wA1 LEU 122 HD23 0.22 0.01 -0.02 -0.04 0.89 1.06 3k4wA1 GLU 123 H 0.20 0.24 0.08 -0.55 8.60 8.58 3k4wA1 GLU 123 HA -0.05 0.18 0.96 -0.75 4.29 4.63 3k4wA1 GLU 123 HB2 0.11 -0.00 0.13 -0.04 2.09 2.29 3k4wA1 GLU 123 HB3 0.01 0.03 0.19 -0.04 1.99 2.18 3k4wA1 GLU 123 HG2 0.03 0.00 -0.09 -0.04 2.34 2.24 3k4wA1 GLU 123 HG3 0.08 -0.03 -0.38 -0.04 2.34 1.97 3k4wA1 PRO 124 HA -3.05 0.03 0.38 -0.51 4.44 1.29 3k4wA1 PRO 124 HB2 -0.78 0.07 -0.02 -0.04 2.28 1.50 3k4wA1 PRO 124 HB3 -1.76 0.00 0.08 -0.04 2.02 0.30 3k4wA1 PRO 124 HG2 -0.29 0.10 -0.10 -0.04 2.03 1.70 3k4wA1 PRO 124 HG3 -0.29 0.05 -0.10 -0.04 2.03 1.65 3k4wA1 PRO 124 HD2 -0.17 0.23 -0.05 -0.04 3.68 3.65 3k4wA1 PRO 124 HD3 -0.26 0.03 -0.14 -0.04 3.65 3.25 3k4wA1 GLY 125 H -0.28 0.17 -0.25 -0.55 8.43 7.52 3k4wA1 GLY 125 HA2 -0.25 -0.05 0.64 -0.51 4.01 3.83 3k4wA1 GLY 125 HA3 -0.17 0.35 0.53 -0.51 4.01 4.21 3k4wA1 VAL 126 H -0.21 0.42 -0.14 -0.55 8.24 7.76 3k4wA1 VAL 126 HA -0.06 0.28 1.00 -0.75 4.13 4.60 3k4wA1 VAL 126 HB 0.04 -0.18 0.13 -0.04 2.12 2.07 3k4wA1 VAL 126 HG13 -0.02 0.04 -0.18 -0.04 0.97 0.77 3k4wA1 VAL 126 HG23 0.07 0.02 0.00 -0.04 0.95 1.00 3k4wA1 TRP 127 H -0.09 0.32 -0.29 -0.55 7.97 7.36 3k4wA1 TRP 127 HA -0.01 -0.03 0.57 -0.75 4.62 4.39 3k4wA1 TRP 127 HB2 -0.01 0.25 -0.14 -0.04 3.23 3.29 3k4wA1 TRP 127 HB3 -0.01 -0.16 0.03 -0.04 3.23 3.04 3k4wA1 TRP 127 HD1 -0.01 -0.01 -0.09 -0.04 7.22 7.07 3k4wA1 TRP 127 HE1 0.00 0.03 0.03 -0.04 10.20 10.22 3k4wA1 TRP 127 HE3 -0.00 0.14 0.06 -0.04 7.59 7.75 3k4wA1 TRP 127 HZ2 0.00 0.18 0.06 -0.04 7.44 7.63 3k4wA1 TRP 127 HZ3 -0.01 0.05 0.02 -0.04 7.13 7.15 3k4wA1 TRP 127 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.10 3k4wA1 ALA 128 H 0.13 0.06 0.10 -0.55 8.40 8.15 3k4wA1 ALA 128 HA 0.06 0.10 0.45 -0.75 4.34 4.20 3k4wA1 ALA 128 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 3k4wA1 THR 129 H 0.18 0.01 -0.35 -0.55 8.28 7.58 3k4wA1 THR 129 HA 0.07 0.20 0.60 -0.75 4.39 4.51 3k4wA1 THR 129 HB 0.13 -0.07 0.10 -0.04 4.32 4.43 3k4wA1 THR 129 HG23 0.07 0.01 -0.04 -0.04 1.22 1.23 3k4wA1 PRO 130 HA -0.07 0.20 0.46 -0.51 4.44 4.52 3k4wA1 PRO 130 HB2 -0.09 -0.12 0.07 -0.04 2.28 2.10 3k4wA1 PRO 130 HB3 -0.34 0.20 0.24 -0.04 2.02 2.08 3k4wA1 PRO 130 HG2 -0.09 -0.06 0.08 -0.04 2.03 1.92 3k4wA1 PRO 130 HG3 -0.08 0.20 0.04 -0.04 2.03 2.15 3k4wA1 PRO 130 HD2 0.02 0.01 0.12 -0.04 3.68 3.79 3k4wA1 PRO 130 HD3 0.03 0.28 -0.18 -0.04 3.65 3.74 3k4wA1 MET 131 H -0.22 0.50 0.18 -0.55 8.47 8.39 3k4wA1 MET 131 HA -0.07 0.08 0.34 -0.75 4.52 4.12 3k4wA1 MET 131 HB2 -0.01 -0.17 0.20 -0.04 2.15 2.13 3k4wA1 MET 131 HB3 0.04 0.12 0.09 -0.04 2.03 2.23 3k4wA1 MET 131 HG2 -0.25 0.01 0.04 -0.04 2.63 2.39 3k4wA1 MET 131 HG3 -0.12 0.16 -0.09 -0.04 2.56 2.48 3k4wA1 MET 131 HE3 0.27 0.04 0.02 -0.04 2.10 2.39 3k4wA1 HIS 132 H -0.10 0.07 0.11 -0.55 8.41 7.94 3k4wA1 HIS 132 HA -0.25 0.21 0.58 -0.75 4.63 4.42 3k4wA1 HIS 132 HB2 -0.24 -0.03 0.03 -0.04 3.26 2.99 3k4wA1 HIS 132 HB3 -0.64 -0.06 0.08 -0.04 3.20 2.54 3k4wA1 HIS 132 HD2 -0.23 0.00 -0.03 -0.04 6.97 6.66 3k4wA1 HIS 132 HE1 -1.08 -0.12 -0.47 -0.04 7.75 6.03 3k4wA1 VAL 133 H 0.01 0.20 0.12 -0.55 8.24 8.01 3k4wA1 VAL 133 HA 0.06 0.14 0.31 -0.75 4.13 3.88 3k4wA1 VAL 133 HB 0.14 0.06 0.03 -0.04 2.12 2.31 3k4wA1 VAL 133 HG13 0.02 0.02 -0.00 -0.04 0.97 0.96 3k4wA1 VAL 133 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 3k4wA1 ASP 134 H 0.15 -0.05 -0.27 -0.55 8.40 7.69 3k4wA1 ASP 134 HA 0.50 0.28 0.73 -0.75 4.63 5.38 3k4wA1 ASP 134 HB2 0.27 0.03 0.10 -0.04 2.71 3.06 3k4wA1 ASP 134 HB3 0.23 0.27 0.06 -0.04 2.70 3.22 3k4wA1 ASP 135 H 0.13 0.37 -0.51 -0.55 8.40 7.83 3k4wA1 ASP 135 HA 0.05 0.02 0.46 -0.75 4.63 4.40 3k4wA1 ASP 135 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 3k4wA1 ASP 135 HB3 0.07 0.01 0.03 -0.04 2.70 2.77 3k4wA1 ARG 136 H -0.03 0.14 0.20 -0.55 8.46 8.22 3k4wA1 ARG 136 HA -0.25 0.14 0.36 -0.75 4.34 3.84 3k4wA1 ARG 136 HB2 -0.05 0.04 0.05 -0.04 1.90 1.90 3k4wA1 ARG 136 HB3 -0.09 0.06 0.15 -0.04 1.80 1.88 3k4wA1 ARG 136 HG2 -0.00 -0.10 0.15 -0.04 1.67 1.68 3k4wA1 ARG 136 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 3k4wA1 ARG 136 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 3k4wA1 ARG 136 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 3k4wA1 ARG 137 H 0.04 0.02 -0.40 -0.55 8.46 7.58 3k4wA1 ARG 137 HA 0.05 0.07 0.30 -0.75 4.34 4.01 3k4wA1 ARG 137 HB2 0.08 -0.01 0.02 -0.04 1.90 1.95 3k4wA1 ARG 137 HB3 0.07 0.06 0.02 -0.04 1.80 1.91 3k4wA1 ARG 137 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 3k4wA1 ARG 137 HG3 0.04 -0.06 0.01 -0.04 1.67 1.61 3k4wA1 ARG 137 HD2 0.06 0.13 0.04 -0.04 3.22 3.41 3k4wA1 ARG 137 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 3k4wA1 LEU 138 H 0.10 0.57 -0.34 -0.55 8.37 8.15 3k4wA1 LEU 138 HA -0.10 0.04 0.69 -0.75 4.35 4.23 3k4wA1 LEU 138 HB2 0.04 0.20 -0.03 -0.04 1.64 1.81 3k4wA1 LEU 138 HB3 -0.61 -0.02 0.03 -0.04 1.64 1.00 3k4wA1 LEU 138 HG 0.07 -0.13 -0.11 -0.04 1.64 1.43 3k4wA1 LEU 138 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3k4wA1 LEU 138 HD23 0.22 0.00 -0.07 -0.04 0.89 1.00 3k4wA1 TYR 139 H 0.30 0.38 -0.19 -0.55 8.29 8.23 3k4wA1 TYR 139 HA 0.17 0.03 0.32 -0.75 4.56 4.33 3k4wA1 TYR 139 HB2 0.16 0.19 0.17 -0.04 3.06 3.54 3k4wA1 TYR 139 HB3 0.32 -0.02 -0.01 -0.04 2.98 3.23 3k4wA1 TYR 139 HD2 0.26 -0.02 -0.10 -0.04 7.15 7.25 3k4wA1 TYR 139 HE2 0.18 -0.02 -0.07 -0.04 6.85 6.90 3k4wA1 PRO 140 HA 0.14 0.09 0.52 -0.51 4.44 4.68 3k4wA1 PRO 140 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.24 3k4wA1 PRO 140 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 3k4wA1 PRO 140 HG2 0.06 -0.01 0.03 -0.04 2.03 2.06 3k4wA1 PRO 140 HG3 0.10 0.04 0.01 -0.04 2.03 2.14 3k4wA1 PRO 140 HD2 0.08 0.19 -0.22 -0.04 3.68 3.69 3k4wA1 PRO 140 HD3 0.18 0.17 0.05 -0.04 3.65 4.01 3k4wA1 LEU 141 H -0.09 0.21 -0.23 -0.55 8.37 7.71 3k4wA1 LEU 141 HA -0.04 0.02 0.56 -0.75 4.35 4.13 3k4wA1 LEU 141 HB2 -0.10 -0.09 0.08 -0.04 1.64 1.48 3k4wA1 LEU 141 HB3 -0.31 0.19 0.14 -0.04 1.64 1.62 3k4wA1 LEU 141 HG -0.07 0.07 -0.34 -0.04 1.64 1.26 3k4wA1 LEU 141 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3k4wA1 LEU 141 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 3k4wA1 TYR 142 H -0.46 0.49 -0.08 -0.55 8.29 7.70 3k4wA1 TYR 142 HA -0.29 0.07 0.43 -0.75 4.56 4.02 3k4wA1 TYR 142 HB2 -1.67 0.07 0.03 -0.04 3.06 1.45 3k4wA1 TYR 142 HB3 -1.52 0.03 -0.03 -0.04 2.98 1.42 3k4wA1 TYR 142 HD2 -0.38 -0.01 -0.11 -0.04 7.15 6.60 3k4wA1 TYR 142 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 3k4wA1 ALA 143 H -0.04 0.43 -0.26 -0.55 8.40 7.99 3k4wA1 ALA 143 HA 0.26 0.06 0.45 -0.75 4.34 4.37 3k4wA1 ALA 143 HB3 0.27 0.02 0.09 -0.04 1.41 1.76 3k4wA1 PHE 144 H 0.20 0.39 -0.16 -0.55 8.34 8.22 3k4wA1 PHE 144 HA 0.03 0.02 0.46 -0.75 4.62 4.37 3k4wA1 PHE 144 HB2 0.01 -0.03 0.12 -0.04 3.15 3.20 3k4wA1 PHE 144 HB3 -0.01 0.12 0.19 -0.04 3.06 3.32 3k4wA1 PHE 144 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 3k4wA1 PHE 144 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 3k4wA1 PHE 144 HZ 0.01 0.02 -0.06 -0.04 7.32 7.24 3k4wA1 CYS 145 H 0.17 0.44 -0.12 -0.55 8.50 8.45 3k4wA1 CYS 145 HA 0.02 0.01 0.34 -0.75 4.58 4.20 3k4wA1 CYS 145 HB2 0.06 0.03 0.11 -0.04 2.97 3.12 3k4wA1 CYS 145 HB3 0.05 0.25 0.01 -0.04 2.97 3.24 3k4wA1 GLU 146 H 0.01 0.58 -0.16 -0.55 8.60 8.48 3k4wA1 GLU 146 HA 0.01 0.09 0.48 -0.75 4.29 4.12 3k4wA1 GLU 146 HB2 0.09 -0.00 0.06 -0.04 2.09 2.19 3k4wA1 GLU 146 HB3 0.15 0.02 0.12 -0.04 1.99 2.25 3k4wA1 GLU 146 HG2 0.07 0.04 -0.28 -0.04 2.34 2.12 3k4wA1 GLU 146 HG3 0.07 0.04 -0.51 -0.04 2.34 1.90 3k4wA1 ASP 147 H 0.00 0.54 -0.07 -0.55 8.40 8.32 3k4wA1 ASP 147 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 3k4wA1 ASP 147 HB2 -0.08 0.05 0.14 -0.04 2.71 2.78 3k4wA1 ASP 147 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.60 3k4wA1 ASN 148 H -0.20 0.46 -0.29 -0.55 8.53 7.96 3k4wA1 ASN 148 HA -0.14 0.13 0.72 -0.75 4.76 4.72 3k4wA1 ASN 148 HB2 -0.46 0.09 0.07 -0.04 2.88 2.53 3k4wA1 ASN 148 HB3 -0.22 -0.01 0.11 -0.04 2.79 2.63 3k4wA1 ASN 148 HD21 -0.74 -0.13 -0.03 -0.04 7.03 6.09 3k4wA1 ASN 148 HD22 -1.41 0.28 0.05 -0.04 7.74 6.61 3k4wA1 GLY 149 H -0.05 0.35 -0.35 -0.55 8.43 7.84 3k4wA1 GLY 149 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.81 3k4wA1 GLY 149 HA3 -0.02 0.01 0.45 -0.51 4.01 3.93 3k4wA1 ILE 150 H -0.03 0.28 -0.15 -0.55 8.25 7.80 3k4wA1 ILE 150 HA 0.01 0.28 0.80 -0.75 4.18 4.52 3k4wA1 ILE 150 HB 0.04 -0.17 0.11 -0.04 1.89 1.83 3k4wA1 ILE 150 HG12 0.03 0.11 -0.02 -0.04 1.49 1.57 3k4wA1 ILE 150 HG13 -0.04 0.08 -0.20 -0.04 1.21 1.01 3k4wA1 ILE 150 HG23 0.07 0.07 -0.13 -0.04 0.93 0.90 3k4wA1 ILE 150 HD13 0.11 -0.06 -0.09 -0.04 0.88 0.80 3k4wA1 PRO 151 HA -0.00 0.20 0.69 -0.51 4.44 4.81 3k4wA1 PRO 151 HB2 0.02 -0.11 -0.01 -0.04 2.28 2.14 3k4wA1 PRO 151 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.95 3k4wA1 PRO 151 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 3k4wA1 PRO 151 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 3k4wA1 PRO 151 HD2 0.02 0.21 0.39 -0.04 3.68 4.26 3k4wA1 PRO 151 HD3 0.00 0.45 0.33 -0.04 3.65 4.39 3k4wA1 VAL 152 H 0.01 0.79 0.37 -0.55 8.24 8.85 3k4wA1 VAL 152 HA 0.07 0.22 1.05 -0.75 4.13 4.71 3k4wA1 VAL 152 HB 0.02 0.03 0.09 -0.04 2.12 2.21 3k4wA1 VAL 152 HG13 0.12 -0.06 -0.25 -0.04 0.97 0.75 3k4wA1 VAL 152 HG23 0.09 0.04 -0.19 -0.04 0.95 0.84 3k4wA1 ILE 153 H 0.08 0.78 0.40 -0.55 8.25 8.95 3k4wA1 ILE 153 HA 0.09 0.21 1.08 -0.75 4.18 4.81 3k4wA1 ILE 153 HB 0.09 -0.08 0.17 -0.04 1.89 2.02 3k4wA1 ILE 153 HG12 0.25 0.02 -0.09 -0.04 1.49 1.63 3k4wA1 ILE 153 HG13 0.13 0.06 -0.15 -0.04 1.21 1.21 3k4wA1 ILE 153 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 3k4wA1 ILE 153 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 3k4wA1 MET 154 H 0.07 0.67 0.36 -0.55 8.47 9.01 3k4wA1 MET 154 HA 0.06 0.24 1.02 -0.75 4.52 5.09 3k4wA1 MET 154 HB2 0.06 0.01 0.08 -0.04 2.15 2.26 3k4wA1 MET 154 HB3 0.09 0.03 -0.02 -0.04 2.03 2.08 3k4wA1 MET 154 HG2 0.04 0.08 -0.02 -0.04 2.63 2.69 3k4wA1 MET 154 HG3 0.05 -0.10 -0.06 -0.04 2.56 2.41 3k4wA1 MET 154 HE3 -0.08 0.02 -0.11 -0.04 2.10 1.88 3k4wA1 MET 155 H 0.03 0.48 0.33 -0.55 8.47 8.76 3k4wA1 MET 155 HA 0.01 0.08 0.90 -0.75 4.52 4.76 3k4wA1 MET 155 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 3k4wA1 MET 155 HB3 0.01 -0.03 0.26 -0.04 2.03 2.24 3k4wA1 MET 155 HG2 0.10 0.10 -0.10 -0.04 2.63 2.69 3k4wA1 MET 155 HG3 -0.13 -0.03 -0.03 -0.04 2.56 2.32 3k4wA1 MET 155 HE3 0.04 0.02 -0.01 -0.04 2.10 2.10 3k4wA1 THR 156 H 0.11 0.27 0.25 -0.55 8.28 8.36 3k4wA1 THR 156 HA 0.11 0.29 0.96 -0.75 4.39 5.00 3k4wA1 THR 156 HB 0.11 -0.01 0.14 -0.04 4.32 4.52 3k4wA1 THR 156 HG23 0.07 0.01 -0.26 -0.04 1.22 1.00 3k4wA1 GLY 157 H 0.20 0.18 0.18 -0.55 8.43 8.44 3k4wA1 GLY 157 HA2 0.26 0.32 0.65 -0.51 4.01 4.73 3k4wA1 GLY 157 HA3 0.34 -0.09 0.25 -0.51 4.01 4.00 3k4wA1 GLY 158 H 0.12 0.63 0.15 -0.55 8.43 8.79 3k4wA1 GLY 158 HA2 -0.14 0.05 0.24 -0.51 4.01 3.65 3k4wA1 GLY 158 HA3 0.05 -0.01 0.27 -0.51 4.01 3.81 3k4wA1 ASN 159 H 0.09 0.13 0.03 -0.55 8.53 8.23 3k4wA1 ASN 159 HA 0.06 0.14 0.70 -0.75 4.76 4.90 3k4wA1 ASN 159 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 3k4wA1 ASN 159 HB3 0.04 0.07 0.09 -0.04 2.79 2.94 3k4wA1 ASN 159 HD21 -0.42 0.02 -0.03 -0.04 7.03 6.56 3k4wA1 ASN 159 HD22 -0.16 0.01 -0.00 -0.04 7.74 7.54 3k4wA1 ALA 160 H 0.12 0.47 -0.50 -0.55 8.40 7.94 3k4wA1 ALA 160 HA 0.08 0.01 0.16 -0.75 4.34 3.83 3k4wA1 ALA 160 HB3 0.14 0.07 -0.26 -0.04 1.41 1.31 3k4wA1 GLY 161 H 0.01 0.20 -0.29 -0.55 8.43 7.81 3k4wA1 GLY 161 HA2 -0.30 0.26 0.35 -0.51 4.01 3.81 3k4wA1 GLY 161 HA3 -0.64 -0.07 0.33 -0.51 4.01 3.12 3k4wA1 PRO 162 HA -0.10 0.11 0.36 -0.51 4.44 4.30 3k4wA1 PRO 162 HB2 -0.09 -0.07 0.01 -0.04 2.28 2.09 3k4wA1 PRO 162 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 3k4wA1 PRO 162 HG2 -0.28 0.01 0.09 -0.04 2.03 1.82 3k4wA1 PRO 162 HG3 -0.22 0.11 0.11 -0.04 2.03 1.99 3k4wA1 PRO 162 HD2 -1.92 -0.02 0.19 -0.04 3.68 1.89 3k4wA1 PRO 162 HD3 -0.76 0.46 0.33 -0.04 3.65 3.64 3k4wA1 ASP 163 H 0.04 0.16 -0.28 -0.55 8.40 7.77 3k4wA1 ASP 163 HA 0.08 0.24 0.68 -0.75 4.63 4.88 3k4wA1 ASP 163 HB2 0.11 -0.05 0.12 -0.04 2.71 2.85 3k4wA1 ASP 163 HB3 0.09 0.17 -0.24 -0.04 2.70 2.68 3k4wA1 ILE 164 H 0.14 0.21 0.12 -0.55 8.25 8.16 3k4wA1 ILE 164 HA 0.20 0.18 0.18 -0.75 4.18 4.00 3k4wA1 ILE 164 HB 0.08 0.06 0.10 -0.04 1.89 2.09 3k4wA1 ILE 164 HG12 0.50 -0.05 0.04 -0.04 1.49 1.94 3k4wA1 ILE 164 HG13 0.06 0.08 0.04 -0.04 1.21 1.35 3k4wA1 ILE 164 HG23 0.18 0.00 -0.05 -0.04 0.93 1.02 3k4wA1 ILE 164 HD13 -0.28 0.01 -0.01 -0.04 0.88 0.57 3k4wA1 THR 165 H 0.22 0.09 -0.30 -0.55 8.28 7.74 3k4wA1 THR 165 HA 0.11 0.07 0.48 -0.75 4.39 4.30 3k4wA1 THR 165 HB 0.02 0.02 0.04 -0.04 4.32 4.36 3k4wA1 THR 165 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 3k4wA1 TYR 166 H 0.43 0.36 -0.32 -0.55 8.29 8.20 3k4wA1 TYR 166 HA 0.16 0.02 0.46 -0.75 4.56 4.45 3k4wA1 TYR 166 HB2 0.04 0.13 -0.06 -0.04 3.06 3.12 3k4wA1 TYR 166 HB3 -0.02 0.07 -0.14 -0.04 2.98 2.85 3k4wA1 TYR 166 HD2 -0.12 0.04 -0.06 -0.04 7.15 6.97 3k4wA1 TYR 166 HE2 -0.27 -0.02 -0.23 -0.04 6.85 6.29 3k4wA1 THR 167 H 0.24 0.38 -0.48 -0.55 8.28 7.87 3k4wA1 THR 167 HA 0.16 0.27 0.89 -0.75 4.39 4.95 3k4wA1 THR 167 HB 0.32 0.14 0.05 -0.04 4.32 4.80 3k4wA1 THR 167 HG23 0.20 -0.03 -0.46 -0.04 1.22 0.89 3k4wA1 ASN 168 H -0.02 0.14 -0.05 -0.55 8.53 8.05 3k4wA1 ASN 168 HA -1.66 0.08 0.49 -0.75 4.76 2.92 3k4wA1 ASN 168 HB2 -0.31 0.00 0.23 -0.04 2.88 2.76 3k4wA1 ASN 168 HB3 -0.36 -0.02 0.16 -0.04 2.79 2.53 3k4wA1 ASN 168 HD21 -0.42 0.01 0.03 -0.04 7.03 6.61 3k4wA1 ASN 168 HD22 -0.37 -0.00 0.04 -0.04 7.74 7.37 3k4wA1 PRO 169 HA -0.13 0.13 0.31 -0.51 4.44 4.23 3k4wA1 PRO 169 HB2 -0.07 0.03 -0.05 -0.04 2.28 2.15 3k4wA1 PRO 169 HB3 -0.07 0.12 0.11 -0.04 2.02 2.14 3k4wA1 PRO 169 HG2 -0.28 0.01 -0.00 -0.04 2.03 1.72 3k4wA1 PRO 169 HG3 -0.16 0.00 0.08 -0.04 2.03 1.90 3k4wA1 PRO 169 HD2 -1.14 0.03 0.23 -0.04 3.68 2.76 3k4wA1 PRO 169 HD3 -1.50 0.21 0.28 -0.04 3.65 2.60 3k4wA1 GLU 170 H -0.42 0.09 -0.39 -0.55 8.60 7.34 3k4wA1 GLU 170 HA -0.17 0.11 0.45 -0.75 4.29 3.92 3k4wA1 GLU 170 HB2 -0.27 0.04 0.02 -0.04 2.09 1.83 3k4wA1 GLU 170 HB3 -0.29 0.01 0.05 -0.04 1.99 1.72 3k4wA1 GLU 170 HG2 -0.69 -0.06 -0.07 -0.04 2.34 1.48 3k4wA1 GLU 170 HG3 -1.01 0.02 -0.23 -0.04 2.34 1.09 3k4wA1 HIS 171 H -0.34 0.47 -0.28 -0.55 8.41 7.71 3k4wA1 HIS 171 HA -0.05 0.09 0.39 -0.75 4.63 4.30 3k4wA1 HIS 171 HB2 -0.04 0.14 0.06 -0.04 3.26 3.38 3k4wA1 HIS 171 HB3 -0.00 -0.26 -0.01 -0.04 3.20 2.88 3k4wA1 HIS 171 HD2 -0.19 0.23 0.06 -0.04 6.97 7.02 3k4wA1 HIS 171 HE1 -0.67 -0.01 -0.05 -0.04 7.75 6.98 3k4wA1 ILE 172 H 0.06 0.22 -0.07 -0.55 8.25 7.92 3k4wA1 ILE 172 HA 0.05 0.05 0.46 -0.75 4.18 3.98 3k4wA1 ILE 172 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 3k4wA1 ILE 172 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 3k4wA1 ILE 172 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 3k4wA1 ILE 172 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 3k4wA1 ILE 172 HD13 0.06 0.01 -0.11 -0.04 0.88 0.81 3k4wA1 ASP 173 H -0.02 0.36 -0.45 -0.55 8.40 7.75 3k4wA1 ASP 173 HA 0.00 0.07 0.20 -0.75 4.63 4.15 3k4wA1 ASP 173 HB2 -0.02 0.09 0.06 -0.04 2.71 2.80 3k4wA1 ASP 173 HB3 -0.03 0.02 0.06 -0.04 2.70 2.70 3k4wA1 ARG 174 H 0.02 0.36 -0.30 -0.55 8.46 7.98 3k4wA1 ARG 174 HA 0.05 0.09 0.59 -0.75 4.34 4.31 3k4wA1 ARG 174 HB2 0.12 0.03 0.12 -0.04 1.90 2.13 3k4wA1 ARG 174 HB3 0.13 -0.02 0.03 -0.04 1.80 1.90 3k4wA1 ARG 174 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 3k4wA1 ARG 174 HG3 -0.03 0.33 0.11 -0.04 1.67 2.04 3k4wA1 ARG 174 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3k4wA1 ARG 174 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3k4wA1 VAL 175 H 0.10 0.28 -0.17 -0.55 8.24 7.90 3k4wA1 VAL 175 HA 0.12 0.01 0.27 -0.75 4.13 3.77 3k4wA1 VAL 175 HB -0.07 0.09 0.08 -0.04 2.12 2.17 3k4wA1 VAL 175 HG13 -0.64 0.01 -0.18 -0.04 0.97 0.12 3k4wA1 VAL 175 HG23 0.11 0.02 -0.08 -0.04 0.95 0.95 3k4wA1 LEU 176 H 0.01 0.48 -0.18 -0.55 8.37 8.13 3k4wA1 LEU 176 HA 0.02 0.15 0.30 -0.75 4.35 4.07 3k4wA1 LEU 176 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 3k4wA1 LEU 176 HB3 0.01 0.01 -0.09 -0.04 1.64 1.52 3k4wA1 LEU 176 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 3k4wA1 LEU 176 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.70 3k4wA1 LEU 176 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 3k4wA1 GLY 177 H 0.01 0.40 -0.29 -0.55 8.43 8.01 3k4wA1 GLY 177 HA2 -0.01 0.07 0.55 -0.51 4.01 4.10 3k4wA1 GLY 177 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.77 3k4wA1 ASP 178 H -0.02 0.39 -0.26 -0.55 8.40 7.97 3k4wA1 ASP 178 HA -0.18 0.05 0.57 -0.75 4.63 4.32 3k4wA1 ASP 178 HB2 -0.17 0.06 0.05 -0.04 2.71 2.60 3k4wA1 ASP 178 HB3 -0.43 -0.10 0.05 -0.04 2.70 2.18 3k4wA1 PHE 179 H 0.00 0.38 -0.27 -0.55 8.34 7.90 3k4wA1 PHE 179 HA -0.04 0.12 0.73 -0.75 4.62 4.67 3k4wA1 PHE 179 HB2 -0.15 0.06 0.12 -0.04 3.15 3.14 3k4wA1 PHE 179 HB3 -0.06 -0.06 0.07 -0.04 3.06 2.97 3k4wA1 PHE 179 HD2 -0.19 0.13 -0.05 -0.04 7.28 7.12 3k4wA1 PHE 179 HE2 -0.87 -0.07 -0.07 -0.04 7.38 6.32 3k4wA1 PHE 179 HZ -0.17 -0.07 -0.01 -0.04 7.32 7.03 3k4wA1 PRO 180 HA 0.01 0.25 0.27 -0.51 4.44 4.47 3k4wA1 PRO 180 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.22 3k4wA1 PRO 180 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3k4wA1 PRO 180 HG2 -0.01 -0.04 -0.00 -0.04 2.03 1.94 3k4wA1 PRO 180 HG3 -0.03 0.03 -0.00 -0.04 2.03 1.98 3k4wA1 PRO 180 HD2 -0.06 0.11 -0.09 -0.04 3.68 3.59 3k4wA1 PRO 180 HD3 -0.08 0.23 -0.53 -0.04 3.65 3.23 3k4wA1 ASP 181 H 0.05 0.03 -0.35 -0.55 8.40 7.59 3k4wA1 ASP 181 HA 0.03 0.24 0.93 -0.75 4.63 5.07 3k4wA1 ASP 181 HB2 0.04 -0.05 -0.02 -0.04 2.71 2.64 3k4wA1 ASP 181 HB3 0.03 0.05 0.14 -0.04 2.70 2.87 3k4wA1 LEU 182 H 0.08 0.38 -0.23 -0.55 8.37 8.05 3k4wA1 LEU 182 HA 0.02 0.14 0.83 -0.75 4.35 4.59 3k4wA1 LEU 182 HB2 0.04 -0.10 0.06 -0.04 1.64 1.60 3k4wA1 LEU 182 HB3 0.02 0.11 0.08 -0.04 1.64 1.80 3k4wA1 LEU 182 HG -0.05 0.05 -0.43 -0.04 1.64 1.17 3k4wA1 LEU 182 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 3k4wA1 LEU 182 HD23 -0.30 -0.04 -0.09 -0.04 0.89 0.41 3k4wA1 THR 183 H 0.01 0.20 0.03 -0.55 8.28 7.98 3k4wA1 THR 183 HA 0.05 0.25 0.77 -0.75 4.39 4.71 3k4wA1 THR 183 HB -0.03 -0.04 0.10 -0.04 4.32 4.32 3k4wA1 THR 183 HG23 -0.17 -0.01 -0.16 -0.04 1.22 0.84 3k4wA1 VAL 184 H 0.07 0.63 0.29 -0.55 8.24 8.69 3k4wA1 VAL 184 HA 0.01 0.32 0.98 -0.75 4.13 4.68 3k4wA1 VAL 184 HB 0.03 -0.00 0.03 -0.04 2.12 2.14 3k4wA1 VAL 184 HG13 0.01 -0.06 -0.25 -0.04 0.97 0.63 3k4wA1 VAL 184 HG23 -0.07 0.03 -0.29 -0.04 0.95 0.59 3k4wA1 VAL 185 H 0.04 0.59 0.38 -0.55 8.24 8.70 3k4wA1 VAL 185 HA 0.09 0.27 0.89 -0.75 4.13 4.62 3k4wA1 VAL 185 HB 0.09 -0.09 0.15 -0.04 2.12 2.23 3k4wA1 VAL 185 HG13 0.01 -0.03 -0.34 -0.04 0.97 0.57 3k4wA1 VAL 185 HG23 -0.13 0.03 -0.19 -0.04 0.95 0.62 3k4wA1 SER 186 H 0.10 0.71 0.26 -0.55 8.46 8.98 3k4wA1 SER 186 HA 0.08 0.24 0.85 -0.75 4.49 4.92 3k4wA1 SER 186 HB2 0.11 0.08 0.03 -0.04 3.95 4.13 3k4wA1 SER 186 HB3 0.14 -0.01 0.18 -0.04 3.93 4.19 3k4wA1 SER 187 H 0.06 0.58 0.23 -0.55 8.46 8.78 3k4wA1 SER 187 HA 0.06 0.19 0.77 -0.75 4.49 4.75 3k4wA1 SER 187 HB2 -0.22 -0.01 -0.03 -0.04 3.95 3.65 3k4wA1 SER 187 HB3 0.02 0.09 -0.01 -0.04 3.93 3.98 3k4wA1 HIS 188 H 0.15 0.46 0.18 -0.55 8.41 8.65 3k4wA1 HIS 188 HA 0.24 0.17 0.28 -0.75 4.63 4.56 3k4wA1 HIS 188 HB2 0.22 0.06 0.18 -0.04 3.26 3.68 3k4wA1 HIS 188 HB3 0.36 -0.04 0.05 -0.04 3.20 3.52 3k4wA1 HIS 188 HD2 0.20 0.19 -0.23 -0.04 6.97 7.09 3k4wA1 HIS 188 HE1 -0.02 0.00 -0.06 -0.04 7.75 7.62 3k4wA1 GLY 189 H 0.20 0.35 -0.80 -0.55 8.43 7.64 3k4wA1 GLY 189 HA2 0.23 0.07 0.14 -0.51 4.01 3.94 3k4wA1 GLY 189 HA3 0.29 0.03 -0.08 -0.51 4.01 3.74 3k4wA1 ASN 190 H 0.27 0.06 -0.59 -0.55 8.53 7.73 3k4wA1 ASN 190 HA 0.27 0.32 0.04 -0.75 4.76 4.63 3k4wA1 ASN 190 HB2 0.20 -0.10 -0.31 -0.04 2.88 2.63 3k4wA1 ASN 190 HB3 0.25 0.01 0.12 -0.04 2.79 3.13 3k4wA1 ASN 190 HD21 -0.02 0.32 0.09 -0.04 7.03 7.38 3k4wA1 ASN 190 HD22 0.29 -0.25 0.23 -0.04 7.74 7.97 3k4wA1 TRP 191 H 0.52 0.50 -0.36 -0.55 7.97 8.08 3k4wA1 TRP 191 HA 0.14 -0.07 0.42 -0.75 4.62 4.35 3k4wA1 TRP 191 HB2 0.27 0.12 0.06 -0.04 3.23 3.63 3k4wA1 TRP 191 HB3 -0.19 -0.10 0.10 -0.04 3.23 2.99 3k4wA1 TRP 191 HD1 0.25 -0.03 -0.02 -0.04 7.22 7.38 3k4wA1 TRP 191 HE1 0.10 0.20 0.06 -0.04 10.20 10.51 3k4wA1 TRP 191 HE3 -1.05 -0.16 -0.14 -0.04 7.59 6.21 3k4wA1 TRP 191 HZ2 0.03 -0.00 0.06 -0.04 7.44 7.49 3k4wA1 TRP 191 HZ3 -0.29 -0.03 -0.06 -0.04 7.13 6.71 3k4wA1 TRP 191 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 3k4wA1 PRO 192 HA -1.68 0.09 0.34 -0.51 4.44 2.68 3k4wA1 PRO 192 HB2 -1.01 -0.03 0.14 -0.04 2.28 1.34 3k4wA1 PRO 192 HB3 -1.97 0.07 0.10 -0.04 2.02 0.18 3k4wA1 PRO 192 HG2 -1.38 0.01 -0.02 -0.04 2.03 0.60 3k4wA1 PRO 192 HG3 -0.86 0.02 0.06 -0.04 2.03 1.20 3k4wA1 PRO 192 HD2 -0.23 0.14 0.33 -0.04 3.68 3.89 3k4wA1 PRO 192 HD3 -0.71 0.07 0.09 -0.04 3.65 3.05 3k4wA1 TRP 193 H 0.18 0.71 0.24 -0.55 7.97 8.55 3k4wA1 TRP 193 HA -0.12 0.05 0.43 -0.75 4.62 4.23 3k4wA1 TRP 193 HB2 -0.01 0.18 0.30 -0.04 3.23 3.65 3k4wA1 TRP 193 HB3 -0.04 -0.14 0.19 -0.04 3.23 3.19 3k4wA1 TRP 193 HD1 -0.05 0.27 -0.10 -0.04 7.22 7.30 3k4wA1 TRP 193 HE1 -0.05 0.02 -0.19 -0.04 10.20 9.95 3k4wA1 TRP 193 HE3 -0.06 -0.05 0.02 -0.04 7.59 7.46 3k4wA1 TRP 193 HZ2 -0.04 -0.01 -0.09 -0.04 7.44 7.26 3k4wA1 TRP 193 HZ3 -0.06 0.00 0.00 -0.04 7.13 7.04 3k4wA1 TRP 193 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.07 3k4wA1 VAL 194 H -0.06 0.51 -0.03 -0.55 8.24 8.11 3k4wA1 VAL 194 HA -0.05 0.16 0.12 -0.75 4.13 3.60 3k4wA1 VAL 194 HB -0.09 -0.08 0.07 -0.04 2.12 1.97 3k4wA1 VAL 194 HG13 -0.83 0.04 -0.06 -0.04 0.97 0.08 3k4wA1 VAL 194 HG23 0.18 0.08 -0.16 -0.04 0.95 1.01 3k4wA1 GLN 195 H -0.01 0.13 0.04 -0.55 8.47 8.08 3k4wA1 GLN 195 HA -0.01 0.08 0.46 -0.75 4.36 4.13 3k4wA1 GLN 195 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 3k4wA1 GLN 195 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 3k4wA1 GLN 195 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 3k4wA1 GLN 195 HG3 -0.02 -0.06 0.11 -0.04 2.39 2.38 3k4wA1 GLN 195 HE21 -0.01 0.03 0.02 -0.04 6.97 6.96 3k4wA1 GLN 195 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 3k4wA1 GLU 196 H 0.11 0.06 -0.34 -0.55 8.60 7.89 3k4wA1 GLU 196 HA 0.10 0.06 0.42 -0.75 4.29 4.12 3k4wA1 GLU 196 HB2 0.19 0.16 0.14 -0.04 2.09 2.54 3k4wA1 GLU 196 HB3 0.08 -0.00 0.00 -0.04 1.99 2.02 3k4wA1 GLU 196 HG2 0.10 0.00 0.03 -0.04 2.34 2.43 3k4wA1 GLU 196 HG3 0.06 0.02 0.00 -0.04 2.34 2.38 3k4wA1 ILE 197 H 0.13 0.62 0.08 -0.55 8.25 8.53 3k4wA1 ILE 197 HA 0.11 -0.00 0.32 -0.75 4.18 3.86 3k4wA1 ILE 197 HB 0.17 0.12 0.08 -0.04 1.89 2.22 3k4wA1 ILE 197 HG12 0.22 0.09 -0.21 -0.04 1.49 1.54 3k4wA1 ILE 197 HG13 0.16 -0.03 -0.05 -0.04 1.21 1.25 3k4wA1 ILE 197 HG23 0.16 0.06 -0.20 -0.04 0.93 0.92 3k4wA1 ILE 197 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 3k4wA1 ILE 198 H 0.08 0.37 -0.37 -0.55 8.25 7.79 3k4wA1 ILE 198 HA 0.22 0.09 0.58 -0.75 4.18 4.31 3k4wA1 ILE 198 HB 0.08 0.12 0.10 -0.04 1.89 2.15 3k4wA1 ILE 198 HG12 -0.09 0.21 -0.02 -0.04 1.49 1.55 3k4wA1 ILE 198 HG13 -0.01 -0.05 -0.10 -0.04 1.21 1.00 3k4wA1 ILE 198 HG23 0.28 -0.01 -0.12 -0.04 0.93 1.04 3k4wA1 ILE 198 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 3k4wA1 HIS 199 H 0.18 0.36 -0.04 -0.55 8.41 8.37 3k4wA1 HIS 199 HA 0.02 0.04 0.58 -0.75 4.63 4.52 3k4wA1 HIS 199 HB2 -0.04 -0.04 0.11 -0.04 3.26 3.24 3k4wA1 HIS 199 HB3 0.01 0.15 0.21 -0.04 3.20 3.53 3k4wA1 HIS 199 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.82 3k4wA1 HIS 199 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 3k4wA1 VAL 200 H 0.08 0.37 -0.22 -0.55 8.24 7.92 3k4wA1 VAL 200 HA -0.29 0.03 0.41 -0.75 4.13 3.53 3k4wA1 VAL 200 HB 0.05 0.10 0.13 -0.04 2.12 2.36 3k4wA1 VAL 200 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 3k4wA1 VAL 200 HG23 0.06 0.04 -0.06 -0.04 0.95 0.96 3k4wA1 ALA 201 H 0.12 0.53 -0.13 -0.55 8.40 8.38 3k4wA1 ALA 201 HA 0.09 0.13 0.28 -0.75 4.34 4.09 3k4wA1 ALA 201 HB3 0.20 0.00 0.05 -0.04 1.41 1.62 3k4wA1 PHE 202 H 0.26 0.41 -0.36 -0.55 8.34 8.10 3k4wA1 PHE 202 HA -0.32 -0.01 0.37 -0.75 4.62 3.91 3k4wA1 PHE 202 HB2 -0.30 0.07 0.13 -0.04 3.15 3.01 3k4wA1 PHE 202 HB3 -0.17 0.10 0.16 -0.04 3.06 3.10 3k4wA1 PHE 202 HD2 -1.04 0.01 -0.11 -0.04 7.28 6.09 3k4wA1 PHE 202 HE2 -0.27 -0.05 -0.01 -0.04 7.38 7.02 3k4wA1 PHE 202 HZ -0.15 -0.04 0.00 -0.04 7.32 7.09 3k4wA1 ARG 203 H -0.06 0.42 -0.28 -0.55 8.46 7.99 3k4wA1 ARG 203 HA -0.05 0.01 0.52 -0.75 4.34 4.07 3k4wA1 ARG 203 HB2 -0.23 -0.02 0.08 -0.04 1.90 1.69 3k4wA1 ARG 203 HB3 -0.19 0.05 0.11 -0.04 1.80 1.73 3k4wA1 ARG 203 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.56 3k4wA1 ARG 203 HG3 0.01 -0.07 0.04 -0.04 1.67 1.62 3k4wA1 ARG 203 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 3k4wA1 ARG 203 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 3k4wA1 ARG 204 H -0.04 0.63 -0.04 -0.55 8.46 8.45 3k4wA1 ARG 204 HA -0.03 0.17 0.76 -0.75 4.34 4.48 3k4wA1 ARG 204 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 3k4wA1 ARG 204 HB3 -0.00 -0.03 -0.05 -0.04 1.80 1.67 3k4wA1 ARG 204 HG2 -0.06 0.06 0.01 -0.04 1.67 1.63 3k4wA1 ARG 204 HG3 -0.02 -0.12 -0.07 -0.04 1.67 1.42 3k4wA1 ARG 204 HD2 -0.01 0.06 -0.29 -0.04 3.22 2.93 3k4wA1 ARG 204 HD3 -0.03 0.10 -0.29 -0.04 3.22 2.95 3k4wA1 PRO 205 HA -0.03 0.15 0.08 -0.51 4.44 4.14 3k4wA1 PRO 205 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 3k4wA1 PRO 205 HB3 -0.06 0.00 0.07 -0.04 2.02 1.99 3k4wA1 PRO 205 HG2 -0.01 0.09 0.05 -0.04 2.03 2.12 3k4wA1 PRO 205 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.01 3k4wA1 PRO 205 HD2 -0.03 0.07 0.26 -0.04 3.68 3.94 3k4wA1 PRO 205 HD3 -0.06 0.31 0.15 -0.04 3.65 4.01 3k4wA1 ASN 206 H 0.02 0.08 -0.39 -0.55 8.53 7.69 3k4wA1 ASN 206 HA 0.10 0.11 0.66 -0.75 4.76 4.87 3k4wA1 ASN 206 HB2 0.07 0.14 -0.03 -0.04 2.88 3.02 3k4wA1 ASN 206 HB3 0.05 0.01 -0.04 -0.04 2.79 2.77 3k4wA1 ASN 206 HD21 0.03 -0.03 0.02 -0.04 7.03 7.00 3k4wA1 ASN 206 HD22 0.04 0.49 0.05 -0.04 7.74 8.28 3k4wA1 LEU 207 H 0.04 0.39 -0.07 -0.55 8.37 8.18 3k4wA1 LEU 207 HA 0.12 0.18 0.89 -0.75 4.35 4.78 3k4wA1 LEU 207 HB2 0.05 -0.08 0.00 -0.04 1.64 1.57 3k4wA1 LEU 207 HB3 0.05 0.12 0.09 -0.04 1.64 1.86 3k4wA1 LEU 207 HG 0.09 0.02 -0.49 -0.04 1.64 1.21 3k4wA1 LEU 207 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 3k4wA1 LEU 207 HD23 0.08 -0.05 -0.17 -0.04 0.89 0.71 3k4wA1 TYR 208 H 0.23 0.66 0.48 -0.55 8.29 9.10 3k4wA1 TYR 208 HA -0.02 0.31 0.92 -0.75 4.56 5.02 3k4wA1 TYR 208 HB2 -0.07 -0.04 0.10 -0.04 3.06 3.01 3k4wA1 TYR 208 HB3 -0.13 -0.05 -0.10 -0.04 2.98 2.66 3k4wA1 TYR 208 HD2 -0.08 0.03 -0.28 -0.04 7.15 6.78 3k4wA1 TYR 208 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 3k4wA1 LEU 209 H 0.04 0.74 0.37 -0.55 8.37 8.97 3k4wA1 LEU 209 HA 0.11 0.03 0.94 -0.75 4.35 4.68 3k4wA1 LEU 209 HB2 0.10 0.04 0.11 -0.04 1.64 1.85 3k4wA1 LEU 209 HB3 0.18 -0.09 -0.00 -0.04 1.64 1.68 3k4wA1 LEU 209 HG 0.11 0.12 -0.21 -0.04 1.64 1.62 3k4wA1 LEU 209 HD13 0.31 0.01 -0.13 -0.04 0.93 1.08 3k4wA1 LEU 209 HD23 0.18 0.02 -0.19 -0.04 0.89 0.86 3k4wA1 SER 210 H 0.07 0.33 0.12 -0.55 8.46 8.43 3k4wA1 SER 210 HA -0.03 0.36 0.96 -0.75 4.49 5.01 3k4wA1 SER 210 HB2 -0.08 0.11 -0.22 -0.04 3.95 3.72 3k4wA1 SER 210 HB3 0.05 -0.08 0.08 -0.04 3.93 3.94 3k4wA1 PRO 211 HA 0.11 -0.06 -0.21 -0.51 4.44 3.77 3k4wA1 PRO 211 HB2 -0.17 0.01 -0.27 -0.04 2.28 1.80 3k4wA1 PRO 211 HB3 -0.62 0.07 -0.17 -0.04 2.02 1.26 3k4wA1 PRO 211 HG2 -0.29 0.09 -0.03 -0.04 2.03 1.75 3k4wA1 PRO 211 HG3 -1.48 0.06 -0.08 -0.04 2.03 0.48 3k4wA1 PRO 211 HD2 -0.14 0.28 0.02 -0.04 3.68 3.80 3k4wA1 PRO 211 HD3 -0.26 0.06 -0.26 -0.04 3.65 3.15 3k4wA1 ASP 212 H -0.02 0.18 -0.36 -0.55 8.40 7.64 3k4wA1 ASP 212 HA -0.12 0.34 0.27 -0.75 4.63 4.36 3k4wA1 ASP 212 HB2 -0.19 -0.06 -0.36 -0.04 2.71 2.05 3k4wA1 ASP 212 HB3 -0.09 -0.01 -0.24 -0.04 2.70 2.32 3k4wA1 MET 213 H -0.21 0.07 -0.01 -0.55 8.47 7.78 3k4wA1 MET 213 HA -0.06 0.10 0.38 -0.75 4.52 4.19 3k4wA1 MET 213 HB2 -0.37 0.08 0.02 -0.04 2.15 1.83 3k4wA1 MET 213 HB3 -0.33 0.05 0.04 -0.04 2.03 1.75 3k4wA1 MET 213 HG2 -0.63 -0.09 0.05 -0.04 2.63 1.92 3k4wA1 MET 213 HG3 -1.67 0.06 -0.12 -0.04 2.56 0.78 3k4wA1 MET 213 HE3 -0.54 0.02 -0.09 -0.04 2.10 1.45 3k4wA1 TYR 214 H -0.22 0.43 -0.24 -0.55 8.29 7.71 3k4wA1 TYR 214 HA -0.53 0.17 0.31 -0.75 4.56 3.76 3k4wA1 TYR 214 HB2 -0.22 0.11 0.06 -0.04 3.06 2.97 3k4wA1 TYR 214 HB3 -1.43 -0.04 0.06 -0.04 2.98 1.53 3k4wA1 TYR 214 HD2 -0.91 0.07 0.01 -0.04 7.15 6.28 3k4wA1 TYR 214 HE2 -0.72 0.01 -0.06 -0.04 6.85 6.04 3k4wA1 LEU 215 H 0.14 0.44 -0.56 -0.55 8.37 7.84 3k4wA1 LEU 215 HA 0.33 0.02 0.45 -0.75 4.35 4.41 3k4wA1 LEU 215 HB2 0.17 -0.11 -0.09 -0.04 1.64 1.57 3k4wA1 LEU 215 HB3 0.58 0.16 -0.06 -0.04 1.64 2.28 3k4wA1 LEU 215 HG 0.75 -0.01 -0.05 -0.04 1.64 2.29 3k4wA1 LEU 215 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 3k4wA1 LEU 215 HD23 0.37 0.00 -0.07 -0.04 0.89 1.15 3k4wA1 TYR 216 H 0.16 0.40 -0.31 -0.55 8.29 8.00 3k4wA1 TYR 216 HA -0.54 -0.00 0.52 -0.75 4.56 3.78 3k4wA1 TYR 216 HB2 -0.23 -0.06 0.07 -0.04 3.06 2.81 3k4wA1 TYR 216 HB3 -0.23 0.10 0.18 -0.04 2.98 2.99 3k4wA1 TYR 216 HD2 -1.80 0.08 -0.04 -0.04 7.15 5.34 3k4wA1 TYR 216 HE2 -1.20 0.05 -0.02 -0.04 6.85 5.63 3k4wA1 ASN 217 H -0.39 0.19 0.25 -0.55 8.53 8.04 3k4wA1 ASN 217 HA -0.29 -0.08 0.37 -0.75 4.76 4.00 3k4wA1 ASN 217 HB2 -1.11 -0.05 -0.09 -0.04 2.88 1.60 3k4wA1 ASN 217 HB3 -0.46 0.26 -0.03 -0.04 2.79 2.53 3k4wA1 ASN 217 HD21 -0.15 -0.08 0.05 -0.04 7.03 6.81 3k4wA1 ASN 217 HD22 -0.22 0.16 0.06 -0.04 7.74 7.70 3k4wA1 LEU 218 H 0.05 0.19 -0.08 -0.55 8.37 7.98 3k4wA1 LEU 218 HA 0.13 0.14 0.77 -0.75 4.35 4.63 3k4wA1 LEU 218 HB2 -0.07 0.17 -0.22 -0.04 1.64 1.48 3k4wA1 LEU 218 HB3 0.24 -0.06 0.06 -0.04 1.64 1.84 3k4wA1 LEU 218 HG -0.06 0.31 -0.38 -0.04 1.64 1.47 3k4wA1 LEU 218 HD13 -0.44 -0.04 -0.06 -0.04 0.93 0.34 3k4wA1 LEU 218 HD23 0.19 -0.03 0.06 -0.04 0.89 1.07 3k4wA1 PRO 219 HA 0.17 -0.04 0.49 -0.51 4.44 4.55 3k4wA1 PRO 219 HB2 0.16 0.04 0.07 -0.04 2.28 2.51 3k4wA1 PRO 219 HB3 0.07 -0.02 0.14 -0.04 2.02 2.17 3k4wA1 PRO 219 HG2 0.14 0.05 0.13 -0.04 2.03 2.30 3k4wA1 PRO 219 HG3 0.10 0.04 0.11 -0.04 2.03 2.25 3k4wA1 PRO 219 HD2 0.53 0.17 0.25 -0.04 3.68 4.58 3k4wA1 PRO 219 HD3 0.20 0.20 0.17 -0.04 3.65 4.19 3k4wA1 GLY 220 H 0.13 0.10 0.21 -0.55 8.43 8.33 3k4wA1 GLY 220 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 3k4wA1 GLY 220 HA3 0.11 0.22 0.59 -0.51 4.01 4.42 3k4wA1 HIS 221 H 0.31 0.38 -0.19 -0.55 8.41 8.37 3k4wA1 HIS 221 HA 0.39 0.12 0.26 -0.75 4.63 4.65 3k4wA1 HIS 221 HB2 0.20 0.17 0.18 -0.04 3.26 3.77 3k4wA1 HIS 221 HB3 0.14 -0.09 0.17 -0.04 3.20 3.37 3k4wA1 HIS 221 HD2 0.09 -0.07 -0.13 -0.04 6.97 6.81 3k4wA1 HIS 221 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 3k4wA1 ALA 222 H 0.14 0.01 -0.20 -0.55 8.40 7.80 3k4wA1 ALA 222 HA -0.04 0.14 0.29 -0.75 4.34 3.98 3k4wA1 ALA 222 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 3k4wA1 ASP 223 H 0.00 -0.02 -0.22 -0.55 8.40 7.61 3k4wA1 ASP 223 HA -0.01 0.06 0.51 -0.75 4.63 4.44 3k4wA1 ASP 223 HB2 -0.19 0.12 0.06 -0.04 2.71 2.66 3k4wA1 ASP 223 HB3 -0.11 0.06 -0.08 -0.04 2.70 2.53 3k4wA1 PHE 224 H -0.02 0.62 -0.12 -0.55 8.34 8.27 3k4wA1 PHE 224 HA 0.01 0.02 0.46 -0.75 4.62 4.36 3k4wA1 PHE 224 HB2 -0.03 0.20 0.13 -0.04 3.15 3.41 3k4wA1 PHE 224 HB3 0.01 -0.00 -0.08 -0.04 3.06 2.95 3k4wA1 PHE 224 HD2 0.12 0.02 -0.13 -0.04 7.28 7.26 3k4wA1 PHE 224 HE2 0.24 0.03 -0.14 -0.04 7.38 7.47 3k4wA1 PHE 224 HZ 0.26 0.15 -0.10 -0.04 7.32 7.59 3k4wA1 ILE 225 H -0.05 0.43 -0.08 -0.55 8.25 8.01 3k4wA1 ILE 225 HA -0.06 0.05 0.28 -0.75 4.18 3.69 3k4wA1 ILE 225 HB -0.12 -0.02 0.14 -0.04 1.89 1.85 3k4wA1 ILE 225 HG12 -0.64 0.26 0.08 -0.04 1.49 1.16 3k4wA1 ILE 225 HG13 -0.30 -0.01 -0.02 -0.04 1.21 0.84 3k4wA1 ILE 225 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.65 3k4wA1 ILE 225 HD13 -0.19 -0.02 -0.13 -0.04 0.88 0.50 3k4wA1 GLN 226 H -0.01 0.60 -0.13 -0.55 8.47 8.38 3k4wA1 GLN 226 HA -0.01 0.03 0.39 -0.75 4.36 4.02 3k4wA1 GLN 226 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 3k4wA1 GLN 226 HB3 0.01 0.09 0.20 -0.04 2.02 2.29 3k4wA1 GLN 226 HG2 0.05 -0.02 -0.24 -0.04 2.40 2.16 3k4wA1 GLN 226 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 3k4wA1 GLN 226 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.89 3k4wA1 GLN 226 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 3k4wA1 ALA 227 H 0.00 0.48 -0.28 -0.55 8.40 8.06 3k4wA1 ALA 227 HA -0.09 -0.02 0.69 -0.75 4.34 4.16 3k4wA1 ALA 227 HB3 -0.21 0.02 0.05 -0.04 1.41 1.23 3k4wA1 ALA 228 H -0.03 0.64 -0.11 -0.55 8.40 8.36 3k4wA1 ALA 228 HA -0.09 0.03 0.27 -0.75 4.34 3.80 3k4wA1 ALA 228 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 3k4wA1 ASN 229 H -0.04 0.37 -0.48 -0.55 8.53 7.83 3k4wA1 ASN 229 HA -0.03 0.05 0.65 -0.75 4.76 4.68 3k4wA1 ASN 229 HB2 -0.02 0.11 0.12 -0.04 2.88 3.05 3k4wA1 ASN 229 HB3 -0.01 -0.07 0.19 -0.04 2.79 2.86 3k4wA1 ASN 229 HD21 -0.05 0.55 0.25 -0.04 7.03 7.74 3k4wA1 ASN 229 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 3k4wA1 SER 230 H -0.06 0.27 -0.56 -0.55 8.46 7.56 3k4wA1 SER 230 HA 0.04 0.00 0.85 -0.75 4.49 4.63 3k4wA1 SER 230 HB2 0.19 0.00 0.19 -0.04 3.95 4.29 3k4wA1 SER 230 HB3 0.09 0.00 -0.03 -0.04 3.93 3.95 3k4wA1 PHE 231 H 0.27 0.16 0.19 -0.55 8.34 8.42 3k4wA1 PHE 231 HA -0.01 0.10 0.18 -0.75 4.62 4.14 3k4wA1 PHE 231 HB2 -0.05 0.09 0.12 -0.04 3.15 3.28 3k4wA1 PHE 231 HB3 0.06 -0.05 0.13 -0.04 3.06 3.17 3k4wA1 PHE 231 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 3k4wA1 PHE 231 HE2 0.11 0.00 -0.23 -0.04 7.38 7.22 3k4wA1 PHE 231 HZ 0.18 0.06 -0.02 -0.04 7.32 7.51 3k4wA1 LEU 232 H -0.55 0.36 -0.22 -0.55 8.37 7.42 3k4wA1 LEU 232 HA -0.27 0.24 0.74 -0.75 4.35 4.31 3k4wA1 LEU 232 HB2 -0.85 -0.09 -0.11 -0.04 1.64 0.56 3k4wA1 LEU 232 HB3 -0.26 -0.00 -0.37 -0.04 1.64 0.97 3k4wA1 LEU 232 HG -0.15 -0.03 -0.12 -0.04 1.64 1.31 3k4wA1 LEU 232 HD13 -0.13 0.04 -0.09 -0.04 0.93 0.71 3k4wA1 LEU 232 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 3k4wA1 ALA 233 H -0.12 0.36 -0.20 -0.55 8.40 7.90 3k4wA1 ALA 233 HA -0.06 0.11 0.54 -0.75 4.34 4.17 3k4wA1 ALA 233 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 3k4wA1 ASP 234 H -0.08 0.15 -0.28 -0.55 8.40 7.64 3k4wA1 ASP 234 HA -0.05 0.06 0.51 -0.75 4.63 4.38 3k4wA1 ASP 234 HB2 -0.08 0.07 0.00 -0.04 2.71 2.66 3k4wA1 ASP 234 HB3 -0.08 0.05 0.07 -0.04 2.70 2.69 3k4wA1 ARG 235 H -0.17 0.40 -0.43 -0.55 8.46 7.71 3k4wA1 ARG 235 HA -0.68 0.22 0.91 -0.75 4.34 4.04 3k4wA1 ARG 235 HB2 -0.26 -0.07 0.11 -0.04 1.90 1.64 3k4wA1 ARG 235 HB3 -0.56 0.09 0.31 -0.04 1.80 1.60 3k4wA1 ARG 235 HG2 -0.91 0.11 -0.23 -0.04 1.67 0.60 3k4wA1 ARG 235 HG3 -0.30 -0.19 -0.36 -0.04 1.67 0.77 3k4wA1 ARG 235 HD2 -0.31 0.33 -0.07 -0.04 3.22 3.13 3k4wA1 ARG 235 HD3 -0.28 0.09 -0.04 -0.04 3.22 2.96 3k4wA1 MET 236 H -0.07 0.26 -0.02 -0.55 8.47 8.09 3k4wA1 MET 236 HA -0.01 0.19 1.06 -0.75 4.52 5.01 3k4wA1 MET 236 HB2 -0.02 -0.03 -0.05 -0.04 2.15 2.01 3k4wA1 MET 236 HB3 0.00 0.03 0.05 -0.04 2.03 2.08 3k4wA1 MET 236 HG2 0.08 -0.02 -0.16 -0.04 2.63 2.49 3k4wA1 MET 236 HG3 -0.01 0.05 0.08 -0.04 2.56 2.64 3k4wA1 MET 236 HE3 0.05 0.01 -0.10 -0.04 2.10 2.02 3k4wA1 LEU 237 H -0.01 0.40 0.31 -0.55 8.37 8.52 3k4wA1 LEU 237 HA 0.00 0.23 0.93 -0.75 4.35 4.76 3k4wA1 LEU 237 HB2 -0.21 -0.09 0.00 -0.04 1.64 1.30 3k4wA1 LEU 237 HB3 -0.28 0.04 -0.03 -0.04 1.64 1.33 3k4wA1 LEU 237 HG -0.04 0.02 -0.59 -0.04 1.64 0.99 3k4wA1 LEU 237 HD13 -0.94 -0.01 -0.22 -0.04 0.93 -0.29 3k4wA1 LEU 237 HD23 -0.27 0.02 -0.19 -0.04 0.89 0.41 3k4wA1 PHE 238 H 0.16 0.63 0.29 -0.55 8.34 8.88 3k4wA1 PHE 238 HA -0.19 -0.00 0.62 -0.75 4.62 4.29 3k4wA1 PHE 238 HB2 -0.29 0.02 -0.03 -0.04 3.15 2.81 3k4wA1 PHE 238 HB3 -0.08 0.18 0.24 -0.04 3.06 3.36 3k4wA1 PHE 238 HD2 -1.03 0.11 -0.11 -0.04 7.28 6.21 3k4wA1 PHE 238 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.12 3k4wA1 PHE 238 HZ 0.12 -0.02 -0.14 -0.04 7.32 7.24 3k4wA1 GLY 239 H -0.90 0.32 0.22 -0.55 8.43 7.53 3k4wA1 GLY 239 HA2 -0.54 -0.02 0.38 -0.51 4.01 3.33 3k4wA1 GLY 239 HA3 -0.25 0.03 0.41 -0.51 4.01 3.69 3k4wA1 THR 240 H -0.34 0.13 0.16 -0.55 8.28 7.67 3k4wA1 THR 240 HA -1.23 0.33 0.72 -0.75 4.39 3.47 3k4wA1 THR 240 HB -0.46 0.08 -0.08 -0.04 4.32 3.82 3k4wA1 THR 240 HG23 -0.16 0.02 -0.13 -0.04 1.22 0.91 3k4wA1 ALA 241 H -0.20 0.11 0.11 -0.55 8.40 7.88 3k4wA1 ALA 241 HA -0.09 0.15 0.27 -0.75 4.34 3.92 3k4wA1 ALA 241 HB3 -0.10 0.03 0.10 -0.04 1.41 1.39 3k4wA1 TYR 242 H -0.09 -0.04 -0.40 -0.55 8.29 7.21 3k4wA1 TYR 242 HA -0.18 -0.00 0.49 -0.75 4.56 4.11 3k4wA1 TYR 242 HB2 -0.15 0.10 0.07 -0.04 3.06 3.03 3k4wA1 TYR 242 HB3 -0.12 -0.05 0.07 -0.04 2.98 2.85 3k4wA1 TYR 242 HD2 -0.11 -0.04 -0.17 -0.04 7.15 6.79 3k4wA1 TYR 242 HE2 -0.02 -0.04 -0.10 -0.04 6.85 6.64 3k4wA1 PRO 243 HA -1.51 -0.02 0.26 -0.51 4.44 2.66 3k4wA1 PRO 243 HB2 -0.57 0.03 0.06 -0.04 2.28 1.76 3k4wA1 PRO 243 HB3 -1.01 -0.04 0.05 -0.04 2.02 0.98 3k4wA1 PRO 243 HG2 -0.70 0.07 -0.06 -0.04 2.03 1.30 3k4wA1 PRO 243 HG3 -1.14 0.08 -0.03 -0.04 2.03 0.90 3k4wA1 PRO 243 HD2 -0.37 0.07 0.05 -0.04 3.68 3.38 3k4wA1 PRO 243 HD3 -0.36 0.24 0.50 -0.04 3.65 3.99 3k4wA1 MET 244 H -0.28 0.79 0.24 -0.55 8.47 8.68 3k4wA1 MET 244 HA -0.17 0.05 0.46 -0.75 4.52 4.11 3k4wA1 MET 244 HB2 -0.20 0.03 0.06 -0.04 2.15 2.00 3k4wA1 MET 244 HB3 -0.15 -0.02 0.03 -0.04 2.03 1.84 3k4wA1 MET 244 HG2 -0.15 0.13 0.05 -0.04 2.63 2.61 3k4wA1 MET 244 HG3 -0.11 -0.07 0.02 -0.04 2.56 2.35 3k4wA1 MET 244 HE3 0.10 -0.00 0.03 -0.04 2.10 2.19 3k4wA1 CYS 245 H -0.25 0.07 -0.38 -0.55 8.50 7.40 3k4wA1 CYS 245 HA -0.36 0.26 0.79 -0.75 4.58 4.52 3k4wA1 CYS 245 HB2 -0.44 0.03 -0.04 -0.04 2.97 2.47 3k4wA1 CYS 245 HB3 -0.68 0.04 -0.08 -0.04 2.97 2.21 3k4wA1 PRO 246 HA 0.04 -0.04 0.61 -0.51 4.44 4.54 3k4wA1 PRO 246 HB2 -0.05 -0.16 0.03 -0.04 2.28 2.06 3k4wA1 PRO 246 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 3k4wA1 PRO 246 HG2 -0.45 -0.09 0.10 -0.04 2.03 1.55 3k4wA1 PRO 246 HG3 -0.07 0.30 0.10 -0.04 2.03 2.32 3k4wA1 PRO 246 HD2 -0.91 0.16 0.18 -0.04 3.68 3.07 3k4wA1 PRO 246 HD3 -0.19 0.23 0.02 -0.04 3.65 3.66 3k4wA1 LEU 247 H 0.03 0.10 0.16 -0.55 8.37 8.11 3k4wA1 LEU 247 HA 0.03 0.09 0.34 -0.75 4.35 4.05 3k4wA1 LEU 247 HB2 -0.05 -0.06 0.01 -0.04 1.64 1.51 3k4wA1 LEU 247 HB3 -0.01 0.12 -0.06 -0.04 1.64 1.65 3k4wA1 LEU 247 HG -0.28 -0.07 0.08 -0.04 1.64 1.32 3k4wA1 LEU 247 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.51 3k4wA1 LEU 247 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.73 3k4wA1 LYS 248 H 0.02 -0.00 -0.09 -0.55 8.42 7.79 3k4wA1 LYS 248 HA 0.08 0.21 0.34 -0.75 4.32 4.18 3k4wA1 LYS 248 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 3k4wA1 LYS 248 HB3 0.05 -0.07 0.08 -0.04 1.79 1.80 3k4wA1 LYS 248 HG2 0.07 -0.00 -0.15 -0.04 1.46 1.33 3k4wA1 LYS 248 HG3 0.05 0.13 -0.10 -0.04 1.46 1.50 3k4wA1 LYS 248 HD2 0.03 0.15 -0.11 -0.04 1.69 1.71 3k4wA1 LYS 248 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 3k4wA1 LYS 248 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3k4wA1 LYS 248 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.89 3k4wA1 GLU 249 H 0.05 0.02 -0.10 -0.55 8.60 8.03 3k4wA1 GLU 249 HA 0.16 0.09 0.39 -0.75 4.29 4.19 3k4wA1 GLU 249 HB2 0.07 -0.00 0.06 -0.04 2.09 2.18 3k4wA1 GLU 249 HB3 0.28 0.09 -0.02 -0.04 1.99 2.30 3k4wA1 GLU 249 HG2 0.14 0.06 0.03 -0.04 2.34 2.53 3k4wA1 GLU 249 HG3 0.11 0.01 0.02 -0.04 2.34 2.44 3k4wA1 TYR 250 H -0.00 0.31 -0.22 -0.55 8.29 7.82 3k4wA1 TYR 250 HA 0.34 0.06 0.44 -0.75 4.56 4.65 3k4wA1 TYR 250 HB2 -0.54 0.02 0.02 -0.04 3.06 2.51 3k4wA1 TYR 250 HB3 -0.04 0.03 -0.00 -0.04 2.98 2.93 3k4wA1 TYR 250 HD2 0.09 0.03 -0.27 -0.04 7.15 6.95 3k4wA1 TYR 250 HE2 -0.05 -0.01 -0.12 -0.04 6.85 6.63 3k4wA1 THR 251 H 0.35 0.51 -0.13 -0.55 8.28 8.47 3k4wA1 THR 251 HA 0.53 -0.01 0.44 -0.75 4.39 4.60 3k4wA1 THR 251 HB 0.17 0.07 0.18 -0.04 4.32 4.70 3k4wA1 THR 251 HG23 0.01 0.06 -0.11 -0.04 1.22 1.14 3k4wA1 GLU 252 H 0.21 0.60 -0.07 -0.55 8.60 8.80 3k4wA1 GLU 252 HA 0.12 0.06 0.46 -0.75 4.29 4.18 3k4wA1 GLU 252 HB2 0.19 0.05 0.08 -0.04 2.09 2.37 3k4wA1 GLU 252 HB3 0.13 -0.05 -0.01 -0.04 1.99 2.02 3k4wA1 GLU 252 HG2 0.09 0.02 0.05 -0.04 2.34 2.46 3k4wA1 GLU 252 HG3 0.12 0.30 0.08 -0.04 2.34 2.80 3k4wA1 TRP 253 H 0.43 0.42 -0.25 -0.55 7.97 8.01 3k4wA1 TRP 253 HA 0.07 0.01 0.40 -0.75 4.62 4.36 3k4wA1 TRP 253 HB2 0.19 -0.03 0.09 -0.04 3.23 3.44 3k4wA1 TRP 253 HB3 0.14 0.12 0.20 -0.04 3.23 3.64 3k4wA1 TRP 253 HD1 0.03 -0.02 0.00 -0.04 7.22 7.19 3k4wA1 TRP 253 HE1 -0.22 -0.05 -0.03 -0.04 10.20 9.87 3k4wA1 TRP 253 HE3 -0.39 0.19 0.00 -0.04 7.59 7.35 3k4wA1 TRP 253 HZ2 -0.31 -0.05 -0.01 -0.04 7.44 7.03 3k4wA1 TRP 253 HZ3 -0.16 -0.01 -0.13 -0.04 7.13 6.78 3k4wA1 TRP 253 HH2 0.23 0.01 -0.40 -0.04 7.19 6.98 3k4wA1 PHE 254 H 0.33 0.39 -0.31 -0.55 8.34 8.20 3k4wA1 PHE 254 HA -0.94 -0.03 0.07 -0.75 4.62 2.96 3k4wA1 PHE 254 HB2 0.12 0.03 0.06 -0.04 3.15 3.32 3k4wA1 PHE 254 HB3 0.21 0.10 0.15 -0.04 3.06 3.48 3k4wA1 PHE 254 HD2 0.06 0.05 -0.19 -0.04 7.28 7.15 3k4wA1 PHE 254 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.35 3k4wA1 PHE 254 HZ 0.11 -0.01 -0.11 -0.04 7.32 7.28 3k4wA1 LEU 255 H 0.13 0.55 -0.17 -0.55 8.37 8.34 3k4wA1 LEU 255 HA 0.04 -0.01 0.36 -0.75 4.35 3.99 3k4wA1 LEU 255 HB2 0.05 0.08 0.12 -0.04 1.64 1.84 3k4wA1 LEU 255 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 3k4wA1 LEU 255 HG 0.10 0.19 0.07 -0.04 1.64 1.95 3k4wA1 LEU 255 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3k4wA1 LEU 255 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 3k4wA1 THR 256 H -0.14 0.33 -0.45 -0.55 8.28 7.47 3k4wA1 THR 256 HA -0.09 0.15 0.75 -0.75 4.39 4.44 3k4wA1 THR 256 HB -0.05 -0.10 0.15 -0.04 4.32 4.28 3k4wA1 THR 256 HG23 -0.00 0.07 0.02 -0.04 1.22 1.26 3k4wA1 LEU 257 H -0.39 0.45 -0.36 -0.55 8.37 7.52 3k4wA1 LEU 257 HA -0.30 0.04 0.33 -0.75 4.35 3.67 3k4wA1 LEU 257 HB2 -0.67 0.12 0.11 -0.04 1.64 1.15 3k4wA1 LEU 257 HB3 -0.41 -0.10 -0.04 -0.04 1.64 1.05 3k4wA1 LEU 257 HG -1.22 0.15 0.03 -0.04 1.64 0.56 3k4wA1 LEU 257 HD13 -1.16 -0.03 -0.03 -0.04 0.93 -0.33 3k4wA1 LEU 257 HD23 -0.55 -0.03 -0.05 -0.04 0.89 0.21 3k4wA1 PRO 258 HA -0.08 0.13 0.40 -0.51 4.44 4.37 3k4wA1 PRO 258 HB2 -0.04 -0.03 0.18 -0.04 2.28 2.35 3k4wA1 PRO 258 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 3k4wA1 PRO 258 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.99 3k4wA1 PRO 258 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.05 3k4wA1 PRO 258 HD2 -0.11 0.05 0.13 -0.04 3.68 3.71 3k4wA1 PRO 258 HD3 -0.09 0.17 0.20 -0.04 3.65 3.88 3k4wA1 ILE 259 H -0.12 0.86 0.23 -0.55 8.25 8.67 3k4wA1 ILE 259 HA -0.07 0.10 0.88 -0.75 4.18 4.33 3k4wA1 ILE 259 HB -0.14 0.12 0.01 -0.04 1.89 1.83 3k4wA1 ILE 259 HG12 -0.10 -0.01 -0.15 -0.04 1.49 1.18 3k4wA1 ILE 259 HG13 -0.17 -0.06 -0.48 -0.04 1.21 0.45 3k4wA1 ILE 259 HG23 -0.04 0.03 -0.28 -0.04 0.93 0.59 3k4wA1 ILE 259 HD13 -0.31 0.01 -0.12 -0.04 0.88 0.42 3k4wA1 LYS 260 H -0.04 0.11 0.12 -0.55 8.42 8.06 3k4wA1 LYS 260 HA -0.03 0.15 0.27 -0.75 4.32 3.95 3k4wA1 LYS 260 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.97 3k4wA1 LYS 260 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 3k4wA1 LYS 260 HG2 -0.02 0.05 0.18 -0.04 1.46 1.63 3k4wA1 LYS 260 HG3 -0.02 -0.29 0.02 -0.04 1.46 1.13 3k4wA1 LYS 260 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.67 3k4wA1 LYS 260 HD3 -0.01 0.06 0.11 -0.04 1.68 1.80 3k4wA1 LYS 260 HE2 -0.01 0.16 0.14 -0.04 2.99 3.24 3k4wA1 LYS 260 HE3 -0.01 -0.14 0.06 -0.04 2.99 2.86 3k4wA1 PRO 261 HA -0.01 0.15 0.47 -0.51 4.44 4.54 3k4wA1 PRO 261 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 3k4wA1 PRO 261 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 3k4wA1 PRO 261 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 3k4wA1 PRO 261 HG3 -0.01 0.12 0.12 -0.04 2.03 2.22 3k4wA1 PRO 261 HD2 -0.01 0.05 0.25 -0.04 3.68 3.92 3k4wA1 PRO 261 HD3 -0.02 0.25 0.20 -0.04 3.65 4.04 3k4wA1 ASP 262 H -0.01 0.12 -0.08 -0.55 8.40 7.88 3k4wA1 ASP 262 HA -0.01 0.09 0.49 -0.75 4.63 4.44 3k4wA1 ASP 262 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 3k4wA1 ASP 262 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.77 3k4wA1 ALA 263 H -0.02 0.05 -0.15 -0.55 8.40 7.73 3k4wA1 ALA 263 HA -0.03 0.06 0.54 -0.75 4.34 4.16 3k4wA1 ALA 263 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3k4wA1 MET 264 H -0.02 0.60 -0.13 -0.55 8.47 8.37 3k4wA1 MET 264 HA 0.03 0.00 0.31 -0.75 4.52 4.11 3k4wA1 MET 264 HB2 -0.02 0.14 -0.08 -0.04 2.15 2.15 3k4wA1 MET 264 HB3 -0.01 0.01 0.13 -0.04 2.03 2.12 3k4wA1 MET 264 HG2 0.01 0.04 -0.02 -0.04 2.63 2.62 3k4wA1 MET 264 HG3 0.04 -0.06 -0.22 -0.04 2.56 2.28 3k4wA1 MET 264 HE3 -0.12 0.06 0.06 -0.04 2.10 2.07 3k4wA1 GLU 265 H -0.03 0.61 -0.02 -0.55 8.60 8.61 3k4wA1 GLU 265 HA -0.10 0.08 0.54 -0.75 4.29 4.05 3k4wA1 GLU 265 HB2 -0.19 -0.07 -0.02 -0.04 2.09 1.77 3k4wA1 GLU 265 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 3k4wA1 GLU 265 HG2 -0.02 0.26 0.21 -0.04 2.34 2.75 3k4wA1 GLU 265 HG3 -0.05 0.30 0.23 -0.04 2.34 2.78 3k4wA1 LYS 266 H -0.08 0.47 -0.16 -0.55 8.42 8.09 3k4wA1 LYS 266 HA -0.14 -0.15 0.62 -0.75 4.32 3.90 3k4wA1 LYS 266 HB2 -0.04 0.21 0.25 -0.04 1.87 2.25 3k4wA1 LYS 266 HB3 -0.03 0.04 0.11 -0.04 1.79 1.86 3k4wA1 LYS 266 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 3k4wA1 LYS 266 HG3 -0.05 0.06 0.08 -0.04 1.46 1.52 3k4wA1 LYS 266 HD2 -0.03 -0.00 -0.13 -0.04 1.69 1.48 3k4wA1 LYS 266 HD3 -0.03 0.01 -0.20 -0.04 1.68 1.43 3k4wA1 LYS 266 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 3k4wA1 LYS 266 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 3k4wA1 ILE 267 H -0.01 0.55 -0.03 -0.55 8.25 8.21 3k4wA1 ILE 267 HA 0.05 0.25 0.36 -0.75 4.18 4.08 3k4wA1 ILE 267 HB 0.14 0.08 0.13 -0.04 1.89 2.20 3k4wA1 ILE 267 HG12 0.04 -0.03 0.00 -0.04 1.49 1.46 3k4wA1 ILE 267 HG13 0.02 0.18 0.19 -0.04 1.21 1.55 3k4wA1 ILE 267 HG23 0.28 -0.05 -0.25 -0.04 0.93 0.87 3k4wA1 ILE 267 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.77 3k4wA1 LEU 268 H -0.00 0.59 -0.05 -0.55 8.37 8.37 3k4wA1 LEU 268 HA -0.03 -0.04 0.54 -0.75 4.35 4.07 3k4wA1 LEU 268 HB2 -0.01 0.03 0.20 -0.04 1.64 1.82 3k4wA1 LEU 268 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 3k4wA1 LEU 268 HG 0.09 0.15 0.09 -0.04 1.64 1.93 3k4wA1 LEU 268 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 3k4wA1 LEU 268 HD23 -0.26 -0.03 -0.02 -0.04 0.89 0.53 3k4wA1 HIS 269 H -0.22 0.30 -0.05 -0.55 8.41 7.89 3k4wA1 HIS 269 HA 0.07 0.04 0.61 -0.75 4.63 4.60 3k4wA1 HIS 269 HB2 0.03 -0.09 0.00 -0.04 3.26 3.16 3k4wA1 HIS 269 HB3 0.01 0.23 -0.29 -0.04 3.20 3.11 3k4wA1 HIS 269 HD2 0.02 -0.05 -0.24 -0.04 6.97 6.65 3k4wA1 HIS 269 HE1 0.00 -0.06 0.06 -0.04 7.75 7.72 3k4wA1 GLY 270 H -0.43 0.41 0.40 -0.55 8.43 8.26 3k4wA1 GLY 270 HA2 0.10 0.02 0.29 -0.51 4.01 3.90 3k4wA1 GLY 270 HA3 -0.09 0.02 0.41 -0.51 4.01 3.83 3k4wA1 ASN 271 H -0.01 0.72 0.16 -0.55 8.53 8.87 3k4wA1 ASN 271 HA 0.09 0.05 0.54 -0.75 4.76 4.69 3k4wA1 ASN 271 HB2 0.06 0.06 0.00 -0.04 2.88 2.96 3k4wA1 ASN 271 HB3 0.22 0.01 -0.09 -0.04 2.79 2.89 3k4wA1 ASN 271 HD21 -0.03 0.34 0.05 -0.04 7.03 7.35 3k4wA1 ASN 271 HD22 0.01 0.58 -0.05 -0.04 7.74 8.24 3k4wA1 ALA 272 H 0.07 0.19 -0.21 -0.55 8.40 7.90 3k4wA1 ALA 272 HA 0.06 0.05 0.53 -0.75 4.34 4.22 3k4wA1 ALA 272 HB3 0.26 0.02 -0.00 -0.04 1.41 1.65 3k4wA1 GLU 273 H 0.10 0.70 -0.09 -0.55 8.60 8.77 3k4wA1 GLU 273 HA 0.03 -0.01 0.46 -0.75 4.29 4.01 3k4wA1 GLU 273 HB2 0.10 0.16 0.15 -0.04 2.09 2.46 3k4wA1 GLU 273 HB3 0.06 -0.05 -0.03 -0.04 1.99 1.93 3k4wA1 GLU 273 HG2 0.06 -0.04 0.00 -0.04 2.34 2.32 3k4wA1 GLU 273 HG3 0.12 0.07 0.03 -0.04 2.34 2.52 3k4wA1 ARG 274 H 0.05 0.42 -0.25 -0.55 8.46 8.13 3k4wA1 ARG 274 HA 0.03 0.00 0.42 -0.75 4.34 4.04 3k4wA1 ARG 274 HB2 0.06 0.01 0.15 -0.04 1.90 2.07 3k4wA1 ARG 274 HB3 0.08 0.15 0.21 -0.04 1.80 2.19 3k4wA1 ARG 274 HG2 0.05 0.03 -0.18 -0.04 1.67 1.53 3k4wA1 ARG 274 HG3 0.04 -0.06 0.05 -0.04 1.67 1.67 3k4wA1 ARG 274 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 3k4wA1 ARG 274 HD3 0.06 -0.06 0.02 -0.04 3.22 3.19 3k4wA1 LEU 275 H -0.02 0.48 -0.02 -0.55 8.37 8.27 3k4wA1 LEU 275 HA -0.09 0.05 0.49 -0.75 4.35 4.05 3k4wA1 LEU 275 HB2 -0.05 0.11 0.18 -0.04 1.64 1.84 3k4wA1 LEU 275 HB3 0.03 -0.02 -0.16 -0.04 1.64 1.45 3k4wA1 LEU 275 HG -0.51 0.03 -0.00 -0.04 1.64 1.11 3k4wA1 LEU 275 HD13 -0.54 -0.00 -0.12 -0.04 0.93 0.22 3k4wA1 LEU 275 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 3k4wA1 LEU 276 H 0.01 0.60 -0.12 -0.55 8.37 8.32 3k4wA1 LEU 276 HA -0.03 0.02 0.53 -0.75 4.35 4.11 3k4wA1 LEU 276 HB2 -0.06 0.08 0.11 -0.04 1.64 1.73 3k4wA1 LEU 276 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.43 3k4wA1 LEU 276 HG -0.02 0.07 -0.02 -0.04 1.64 1.63 3k4wA1 LEU 276 HD13 -0.37 -0.03 -0.18 -0.04 0.93 0.31 3k4wA1 LEU 276 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.56 3k4wA1 ALA 277 H 0.00 0.64 -0.12 -0.55 8.40 8.37 3k4wA1 ALA 277 HA 0.01 -0.01 0.53 -0.75 4.34 4.11 3k4wA1 ALA 277 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 3k4wA1 GLN 278 H -0.00 0.48 -0.14 -0.55 8.47 8.27 3k4wA1 GLN 278 HA 0.00 0.05 0.45 -0.75 4.36 4.10 3k4wA1 GLN 278 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.20 3k4wA1 GLN 278 HB3 -0.02 0.10 0.23 -0.04 2.02 2.29 3k4wA1 GLN 278 HG2 -0.01 0.20 -0.18 -0.04 2.40 2.37 3k4wA1 GLN 278 HG3 -0.00 -0.08 0.08 -0.04 2.39 2.35 3k4wA1 GLN 278 HE21 -0.01 -0.17 -0.17 -0.04 6.97 6.57 3k4wA1 GLN 278 HE22 -0.01 0.51 -0.18 -0.04 7.69 7.97 3k4wA1 ALA 279 H -0.00 0.46 -0.05 -0.55 8.40 8.26 3k4wA1 ALA 279 HA 0.01 0.16 0.59 -0.75 4.34 4.34 3k4wA1 ALA 279 HB3 0.01 -0.03 0.09 -0.04 1.41 1.43 3k4wA1 GLY 280 H 0.01 0.37 -0.38 -0.55 8.43 7.88 3k4wA1 GLY 280 HA2 0.02 0.01 0.54 -0.51 4.01 4.06 3k4wA1 GLY 280 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 3k4wA1 ARG 281 H 0.01 0.34 -0.51 -0.55 8.46 7.74 3k4wA1 ARG 281 HA 0.00 0.27 0.22 -0.75 4.34 4.08 3k4wA1 ARG 281 HB2 0.00 0.13 -0.26 -0.04 1.90 1.73 3k4wA1 ARG 281 HB3 0.00 -0.15 0.09 -0.04 1.80 1.70 3k4wA1 ARG 281 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.56 3k4wA1 ARG 281 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 3k4wA1 ARG 281 HD2 0.00 -0.09 -0.06 -0.04 3.22 3.03 3k4wA1 ARG 281 HD3 -0.01 -0.08 0.00 -0.04 3.22 3.09