============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 3 1.040 -7.732 31.719 73.223 -99.200 -91.000 TRP6 3 1.020 -9.152 33.148 71.995 -99.200 -91.000 TYR 21 0.840 -9.040 35.027 44.703 -99.200 -91.000 PHE 22 1.000 -0.155 28.389 44.591 -99.200 -91.000 TYR 29 0.840 -11.465 43.390 42.737 -99.200 -91.000 PHE 43 1.000 -3.709 38.075 47.079 -99.200 -91.000 TYR 54 0.840 -14.761 31.367 62.014 -99.200 -91.000 TRP 76 1.040 -8.310 37.097 77.170 -99.200 -91.000 TRP6 76 1.020 -6.959 35.180 76.901 -99.200 -91.000 PHE 87 1.000 5.737 38.970 44.093 -99.200 -91.000 PHE 89 1.000 -3.132 33.272 47.291 -99.200 -91.000 PHE 95 1.000 8.333 29.636 52.302 -99.200 -91.000 PHE 96 1.000 -0.069 30.102 49.701 -99.200 -91.000 PHE 98 1.000 -5.202 32.313 59.875 -99.200 -91.000 PHE 100 1.000 -6.246 32.802 66.250 -99.200 -91.000 PHE 103 1.000 0.958 38.152 71.065 -99.200 -91.000 TYR 109 0.840 -3.389 31.290 76.751 -99.200 -91.000 TYR 110 0.840 -2.704 28.363 69.423 -99.200 -91.000 TYR 114 0.840 -3.134 25.143 57.303 -99.200 -91.000 PHE 116 1.000 -3.803 28.993 53.864 -99.200 -91.000 PHE 121 1.000 -3.776 22.932 61.033 -99.200 -91.000 TYR 122 0.840 5.294 25.013 60.703 -99.200 -91.000 TYR 125 0.840 -2.596 26.774 73.903 -99.200 -91.000 TYR 131 0.840 3.611 20.129 71.039 -99.200 -91.000 PHE 142 1.000 27.193 27.553 64.383 -99.200 -91.000 TYR 151 0.840 21.044 36.893 52.739 -99.200 -91.000 TYR 152 0.840 13.497 38.126 53.506 -99.200 -91.000 PHE 172 1.000 12.645 28.949 51.458 -99.200 -91.000 PHE 175 1.000 11.647 37.678 59.468 -99.200 -91.000 TYR 181 0.840 9.815 26.182 55.956 -99.200 -91.000 PHE 191 1.000 20.410 38.310 58.298 -99.200 -91.000 TYR 206 0.840 8.017 36.891 70.499 -99.200 -91.000 PHE 226 1.000 5.926 41.228 69.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dk4B1 MET 301 HA -0.14 -0.12 0.18 -0.75 4.52 3.69 1dk4B1 MET 301 HB2 -0.18 0.01 -0.01 -0.04 2.15 1.93 1dk4B1 MET 301 HB3 -0.16 0.01 -0.18 -0.04 2.03 1.65 1dk4B1 MET 301 HG2 -0.11 -0.03 -0.11 -0.04 2.63 2.34 1dk4B1 MET 301 HG3 -0.11 -0.02 -0.01 -0.04 2.56 2.39 1dk4B1 MET 301 HE3 -0.15 0.00 -0.03 -0.04 2.10 1.88 1dk4B1 LYS 302 H -0.14 0.03 0.03 -0.55 8.42 7.79 1dk4B1 LYS 302 HA -0.25 0.19 0.45 -0.75 4.32 3.95 1dk4B1 LYS 302 HB2 -0.07 -0.12 0.03 -0.04 1.87 1.66 1dk4B1 LYS 302 HB3 0.00 -0.11 0.18 -0.04 1.79 1.82 1dk4B1 LYS 302 HG2 -0.09 0.02 0.05 -0.04 1.46 1.41 1dk4B1 LYS 302 HG3 -0.05 0.03 0.03 -0.04 1.46 1.43 1dk4B1 LYS 302 HD2 -0.07 0.04 0.01 -0.04 1.69 1.63 1dk4B1 LYS 302 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 1dk4B1 LYS 302 HE2 -0.14 0.06 -0.11 -0.04 2.99 2.76 1dk4B1 LYS 302 HE3 -0.13 -0.07 -0.17 -0.04 2.99 2.58 1dk4B1 TRP 303 H 0.13 0.15 0.13 -0.55 7.97 7.83 1dk4B1 TRP 303 HA 0.04 0.24 0.56 -0.75 4.62 4.71 1dk4B1 TRP 303 HB2 -0.02 -0.03 0.16 -0.04 3.23 3.30 1dk4B1 TRP 303 HB3 0.10 0.01 -0.02 -0.04 3.23 3.28 1dk4B1 TRP 303 HD1 0.49 -0.00 0.02 -0.04 7.22 7.68 1dk4B1 TRP 303 HE1 -0.81 0.03 -0.04 -0.04 10.20 9.34 1dk4B1 TRP 303 HE3 0.32 -0.11 0.01 -0.04 7.59 7.77 1dk4B1 TRP 303 HZ2 -0.69 0.01 -0.06 -0.04 7.44 6.65 1dk4B1 TRP 303 HZ3 0.21 -0.00 -0.07 -0.04 7.13 7.23 1dk4B1 TRP 303 HH2 -0.04 0.03 -0.09 -0.04 7.19 7.05 1dk4B1 ASP 304 H -0.37 0.15 -0.01 -0.55 8.40 7.63 1dk4B1 ASP 304 HA -0.40 0.02 0.26 -0.75 4.63 3.76 1dk4B1 ASP 304 HB2 -0.25 0.05 0.01 -0.04 2.71 2.47 1dk4B1 ASP 304 HB3 -1.01 0.03 0.05 -0.04 2.70 1.73 1dk4B1 GLU 305 H -0.11 0.05 -0.82 -0.55 8.60 7.17 1dk4B1 GLU 305 HA -0.12 0.10 0.43 -0.75 4.29 3.94 1dk4B1 GLU 305 HB2 -0.12 0.04 -0.08 -0.04 2.09 1.90 1dk4B1 GLU 305 HB3 -0.10 0.09 -0.07 -0.04 1.99 1.87 1dk4B1 GLU 305 HG2 -0.10 0.05 -0.05 -0.04 2.34 2.20 1dk4B1 GLU 305 HG3 -0.10 -0.10 -0.06 -0.04 2.34 2.04 1dk4B1 ILE 306 H -0.02 0.49 -0.27 -0.55 8.25 7.90 1dk4B1 ILE 306 HA 0.00 0.10 0.47 -0.75 4.18 4.00 1dk4B1 ILE 306 HB 0.26 0.16 0.20 -0.04 1.89 2.47 1dk4B1 ILE 306 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.44 1dk4B1 ILE 306 HG13 -0.06 -0.02 -0.05 -0.04 1.21 1.04 1dk4B1 ILE 306 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.70 1dk4B1 ILE 306 HD13 -0.33 0.14 -0.02 -0.04 0.88 0.63 1dk4B1 GLY 307 H -0.04 0.50 -0.06 -0.55 8.43 8.29 1dk4B1 GLY 307 HA2 -0.95 0.02 0.26 -0.51 4.01 2.83 1dk4B1 GLY 307 HA3 -0.11 0.01 0.20 -0.51 4.01 3.60 1dk4B1 LYS 308 H -0.09 0.43 -0.11 -0.55 8.42 8.09 1dk4B1 LYS 308 HA -0.04 -0.05 0.26 -0.75 4.32 3.73 1dk4B1 LYS 308 HB2 -0.24 0.16 0.05 -0.04 1.87 1.80 1dk4B1 LYS 308 HB3 -0.44 -0.01 -0.01 -0.04 1.79 1.29 1dk4B1 LYS 308 HG2 -1.31 -0.05 -0.02 -0.04 1.46 0.04 1dk4B1 LYS 308 HG3 -0.28 -0.07 0.04 -0.04 1.46 1.11 1dk4B1 LYS 308 HD2 -0.29 0.01 -0.09 -0.04 1.69 1.28 1dk4B1 LYS 308 HD3 -0.53 0.02 -0.05 -0.04 1.68 1.08 1dk4B1 LYS 308 HE2 -0.93 -0.04 -0.06 -0.04 2.99 1.92 1dk4B1 LYS 308 HE3 -0.25 -0.03 -0.07 -0.04 2.99 2.60 1dk4B1 ASN 309 H -0.03 0.29 -0.79 -0.55 8.53 7.45 1dk4B1 ASN 309 HA 0.03 0.02 0.57 -0.75 4.76 4.63 1dk4B1 ASN 309 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 1dk4B1 ASN 309 HB3 0.10 0.11 0.22 -0.04 2.79 3.18 1dk4B1 ASN 309 HD21 0.12 -0.01 -0.05 -0.04 7.03 7.05 1dk4B1 ASN 309 HD22 0.08 -0.05 0.12 -0.04 7.74 7.84 1dk4B1 ILE 310 H 0.04 0.78 0.13 -0.55 8.25 8.65 1dk4B1 ILE 310 HA -0.31 0.02 0.35 -0.75 4.18 3.49 1dk4B1 ILE 310 HB 0.03 0.05 0.06 -0.04 1.89 1.99 1dk4B1 ILE 310 HG12 0.14 -0.02 0.08 -0.04 1.49 1.65 1dk4B1 ILE 310 HG13 -0.10 0.24 -0.09 -0.04 1.21 1.23 1dk4B1 ILE 310 HG23 -0.29 -0.01 -0.06 -0.04 0.93 0.52 1dk4B1 ILE 310 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 1dk4B1 ALA 311 H 0.05 0.39 -0.55 -0.55 8.40 7.74 1dk4B1 ALA 311 HA -0.29 0.00 0.48 -0.75 4.34 3.78 1dk4B1 ALA 311 HB3 0.23 0.02 -0.03 -0.04 1.41 1.60 1dk4B1 LYS 312 H 0.05 0.46 0.00 -0.55 8.42 8.38 1dk4B1 LYS 312 HA 0.13 -0.03 0.35 -0.75 4.32 4.02 1dk4B1 LYS 312 HB2 0.06 0.12 0.13 -0.04 1.87 2.14 1dk4B1 LYS 312 HB3 0.07 -0.03 0.07 -0.04 1.79 1.86 1dk4B1 LYS 312 HG2 0.08 -0.04 0.05 -0.04 1.46 1.51 1dk4B1 LYS 312 HG3 0.08 0.10 0.14 -0.04 1.46 1.74 1dk4B1 LYS 312 HD2 0.04 0.05 -0.01 -0.04 1.69 1.73 1dk4B1 LYS 312 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 1dk4B1 LYS 312 HE2 0.11 -0.01 0.00 -0.04 2.99 3.05 1dk4B1 LYS 312 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 1dk4B1 GLU 313 H 0.01 0.37 -0.49 -0.55 8.60 7.94 1dk4B1 GLU 313 HA 0.03 0.05 0.49 -0.75 4.29 4.10 1dk4B1 GLU 313 HB2 -0.09 0.10 0.08 -0.04 2.09 2.14 1dk4B1 GLU 313 HB3 -0.12 -0.00 -0.01 -0.04 1.99 1.83 1dk4B1 GLU 313 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 1dk4B1 GLU 313 HG3 0.17 0.01 -0.03 -0.04 2.34 2.45 1dk4B1 ILE 314 H -0.11 0.47 0.01 -0.55 8.25 8.08 1dk4B1 ILE 314 HA -0.08 -0.01 0.37 -0.75 4.18 3.70 1dk4B1 ILE 314 HB -0.04 0.12 0.25 -0.04 1.89 2.18 1dk4B1 ILE 314 HG12 -0.22 -0.05 0.12 -0.04 1.49 1.30 1dk4B1 ILE 314 HG13 -0.33 0.29 0.16 -0.04 1.21 1.28 1dk4B1 ILE 314 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1dk4B1 ILE 314 HD13 -0.80 -0.02 -0.01 -0.04 0.88 0.00 1dk4B1 GLU 315 H 0.22 0.78 -0.20 -0.55 8.60 8.86 1dk4B1 GLU 315 HA 0.13 -0.09 0.32 -0.75 4.29 3.90 1dk4B1 GLU 315 HB2 0.35 0.06 0.04 -0.04 2.09 2.50 1dk4B1 GLU 315 HB3 0.17 0.11 0.10 -0.04 1.99 2.33 1dk4B1 GLU 315 HG2 0.18 -0.02 -0.07 -0.04 2.34 2.40 1dk4B1 GLU 315 HG3 0.59 -0.11 -0.01 -0.04 2.34 2.76 1dk4B1 LYS 316 H 0.08 0.50 -0.08 -0.55 8.42 8.36 1dk4B1 LYS 316 HA 0.06 -0.02 0.32 -0.75 4.32 3.93 1dk4B1 LYS 316 HB2 0.05 -0.06 0.14 -0.04 1.87 1.95 1dk4B1 LYS 316 HB3 0.06 0.02 0.17 -0.04 1.79 2.00 1dk4B1 LYS 316 HG2 0.04 0.12 0.16 -0.04 1.46 1.74 1dk4B1 LYS 316 HG3 0.03 0.04 -0.22 -0.04 1.46 1.27 1dk4B1 LYS 316 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1dk4B1 LYS 316 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 1dk4B1 LYS 316 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1dk4B1 LYS 316 HE3 0.03 0.03 -0.11 -0.04 2.99 2.90 1dk4B1 GLU 317 H 0.01 0.35 -0.64 -0.55 8.60 7.77 1dk4B1 GLU 317 HA 0.04 0.14 0.77 -0.75 4.29 4.48 1dk4B1 GLU 317 HB2 -0.05 0.07 0.05 -0.04 2.09 2.13 1dk4B1 GLU 317 HB3 -0.04 -0.09 -0.06 -0.04 1.99 1.77 1dk4B1 GLU 317 HG2 0.00 0.10 -0.13 -0.04 2.34 2.27 1dk4B1 GLU 317 HG3 -0.02 -0.07 -0.09 -0.04 2.34 2.12 1dk4B1 ILE 318 H -0.07 0.43 0.13 -0.55 8.25 8.19 1dk4B1 ILE 318 HA -0.00 0.28 0.90 -0.75 4.18 4.61 1dk4B1 ILE 318 HB -0.42 -0.12 -0.05 -0.04 1.89 1.26 1dk4B1 ILE 318 HG12 -0.39 -0.09 -0.09 -0.04 1.49 0.87 1dk4B1 ILE 318 HG13 -0.25 0.53 0.05 -0.04 1.21 1.50 1dk4B1 ILE 318 HG23 -0.29 -0.00 -0.16 -0.04 0.93 0.44 1dk4B1 ILE 318 HD13 -0.90 -0.03 -0.26 -0.04 0.88 -0.35 1dk4B1 LEU 319 H -0.00 0.51 0.07 -0.55 8.37 8.41 1dk4B1 LEU 319 HA 0.12 -0.07 0.46 -0.75 4.35 4.12 1dk4B1 LEU 319 HB2 0.06 0.25 0.12 -0.04 1.64 2.03 1dk4B1 LEU 319 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.63 1dk4B1 LEU 319 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 1dk4B1 LEU 319 HD13 0.07 0.00 -0.06 -0.04 0.93 0.91 1dk4B1 LEU 319 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.79 1dk4B1 PRO 320 HA 0.08 0.06 0.63 -0.51 4.44 4.70 1dk4B1 PRO 320 HB2 0.04 0.02 0.13 -0.04 2.28 2.43 1dk4B1 PRO 320 HB3 0.06 -0.01 0.06 -0.04 2.02 2.09 1dk4B1 PRO 320 HG2 0.15 0.12 -0.04 -0.04 2.03 2.22 1dk4B1 PRO 320 HG3 0.08 0.06 0.02 -0.04 2.03 2.15 1dk4B1 PRO 320 HD2 0.11 0.04 -0.42 -0.04 3.68 3.37 1dk4B1 PRO 320 HD3 0.09 0.09 -0.02 -0.04 3.65 3.77 1dk4B1 TYR 321 H 0.10 0.07 0.19 -0.55 8.29 8.10 1dk4B1 TYR 321 HA -0.07 0.02 0.42 -0.75 4.56 4.18 1dk4B1 TYR 321 HB2 0.22 0.30 -0.37 -0.04 3.06 3.17 1dk4B1 TYR 321 HB3 0.13 -0.16 -0.14 -0.04 2.98 2.78 1dk4B1 TYR 321 HD2 0.11 0.07 -0.05 -0.04 7.15 7.23 1dk4B1 TYR 321 HE2 0.08 -0.05 0.00 -0.04 6.85 6.84 1dk4B1 PHE 322 H 0.13 0.56 0.26 -0.55 8.34 8.75 1dk4B1 PHE 322 HA -1.29 0.07 0.47 -0.75 4.62 3.11 1dk4B1 PHE 322 HB2 0.04 -0.02 0.22 -0.04 3.15 3.35 1dk4B1 PHE 322 HB3 -0.06 0.07 0.32 -0.04 3.06 3.34 1dk4B1 PHE 322 HD2 -0.22 0.13 0.09 -0.04 7.28 7.24 1dk4B1 PHE 322 HE2 0.06 0.01 -0.24 -0.04 7.38 7.17 1dk4B1 PHE 322 HZ 0.10 0.03 -0.28 -0.04 7.32 7.13 1dk4B1 GLY 323 H -0.67 0.36 0.41 -0.55 8.43 7.98 1dk4B1 GLY 323 HA2 -0.43 0.02 0.18 -0.51 4.01 3.27 1dk4B1 GLY 323 HA3 -0.54 0.08 0.48 -0.51 4.01 3.52 1dk4B1 ARG 324 H -0.31 0.25 -1.00 -0.55 8.46 6.85 1dk4B1 ARG 324 HA -0.18 0.06 0.46 -0.75 4.34 3.92 1dk4B1 ARG 324 HB2 -0.25 0.03 0.13 -0.04 1.90 1.77 1dk4B1 ARG 324 HB3 -0.20 -0.08 0.11 -0.04 1.80 1.59 1dk4B1 ARG 324 HG2 -0.17 0.06 -0.16 -0.04 1.67 1.35 1dk4B1 ARG 324 HG3 -0.15 -0.07 -0.24 -0.04 1.67 1.17 1dk4B1 ARG 324 HD2 -0.11 0.01 -0.09 -0.04 3.22 3.00 1dk4B1 ARG 324 HD3 -0.16 0.06 -0.12 -0.04 3.22 2.96 1dk4B1 LYS 325 H -0.17 0.91 0.28 -0.55 8.42 8.89 1dk4B1 LYS 325 HA -0.08 0.02 0.36 -0.75 4.32 3.85 1dk4B1 LYS 325 HB2 -0.11 0.02 0.20 -0.04 1.87 1.93 1dk4B1 LYS 325 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 1dk4B1 LYS 325 HG2 -0.13 -0.12 0.03 -0.04 1.46 1.20 1dk4B1 LYS 325 HG3 -0.19 0.34 0.24 -0.04 1.46 1.80 1dk4B1 LYS 325 HD2 -0.15 -0.02 0.08 -0.04 1.69 1.57 1dk4B1 LYS 325 HD3 -0.11 0.01 0.08 -0.04 1.68 1.62 1dk4B1 LYS 325 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1dk4B1 LYS 325 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 1dk4B1 ASP 326 H -0.08 0.10 -0.36 -0.55 8.40 7.51 1dk4B1 ASP 326 HA -0.01 0.13 0.59 -0.75 4.63 4.58 1dk4B1 ASP 326 HB2 -0.03 0.01 0.06 -0.04 2.71 2.71 1dk4B1 ASP 326 HB3 -0.04 -0.00 0.05 -0.04 2.70 2.67 1dk4B1 LYS 327 H -0.07 0.51 -0.21 -0.55 8.42 8.10 1dk4B1 LYS 327 HA -0.03 0.13 0.60 -0.75 4.32 4.27 1dk4B1 LYS 327 HB2 -0.22 0.06 0.13 -0.04 1.87 1.80 1dk4B1 LYS 327 HB3 -0.47 -0.02 0.10 -0.04 1.79 1.37 1dk4B1 LYS 327 HG2 -0.19 -0.02 0.10 -0.04 1.46 1.32 1dk4B1 LYS 327 HG3 -0.13 -0.04 -0.03 -0.04 1.46 1.22 1dk4B1 LYS 327 HD2 -0.20 -0.04 -0.02 -0.04 1.69 1.39 1dk4B1 LYS 327 HD3 -0.49 0.04 0.03 -0.04 1.68 1.22 1dk4B1 LYS 327 HE2 -0.27 -0.04 0.06 -0.04 2.99 2.70 1dk4B1 LYS 327 HE3 -0.13 -0.04 0.02 -0.04 2.99 2.79 1dk4B1 SER 328 H 0.09 0.29 -0.24 -0.55 8.46 8.06 1dk4B1 SER 328 HA 0.16 0.24 1.24 -0.75 4.49 5.37 1dk4B1 SER 328 HB2 0.54 -0.02 -0.03 -0.04 3.95 4.40 1dk4B1 SER 328 HB3 0.31 0.10 -0.04 -0.04 3.93 4.26 1dk4B1 TYR 329 H -0.35 0.18 0.21 -0.55 8.29 7.78 1dk4B1 TYR 329 HA 0.03 0.20 1.06 -0.75 4.56 5.10 1dk4B1 TYR 329 HB2 0.02 0.14 0.07 -0.04 3.06 3.24 1dk4B1 TYR 329 HB3 0.02 0.04 0.00 -0.04 2.98 3.01 1dk4B1 TYR 329 HD2 0.03 0.15 -0.07 -0.04 7.15 7.22 1dk4B1 TYR 329 HE2 0.04 0.03 0.02 -0.04 6.85 6.90 1dk4B1 VAL 330 H 0.09 0.15 0.14 -0.55 8.24 8.07 1dk4B1 VAL 330 HA -0.05 0.02 0.48 -0.75 4.13 3.83 1dk4B1 VAL 330 HB 0.05 0.02 0.13 -0.04 2.12 2.29 1dk4B1 VAL 330 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.76 1dk4B1 VAL 330 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1dk4B1 VAL 331 H -0.03 0.19 0.36 -0.55 8.24 8.21 1dk4B1 VAL 331 HA 0.09 0.22 0.85 -0.75 4.13 4.54 1dk4B1 VAL 331 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1dk4B1 VAL 331 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 1dk4B1 VAL 331 HG23 -0.09 -0.00 -0.07 -0.04 0.95 0.76 1dk4B1 GLY 332 H -0.01 0.05 0.32 -0.55 8.43 8.24 1dk4B1 GLY 332 HA2 0.01 0.15 0.40 -0.51 4.01 4.05 1dk4B1 GLY 332 HA3 -0.00 0.10 0.41 -0.51 4.01 4.01 1dk4B1 THR 333 H 0.00 0.28 0.15 -0.55 8.28 8.16 1dk4B1 THR 333 HA -0.00 0.11 1.07 -0.75 4.39 4.80 1dk4B1 THR 333 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 1dk4B1 THR 333 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1dk4B1 SER 334 H -0.01 0.24 0.04 -0.55 8.46 8.18 1dk4B1 SER 334 HA 0.00 0.30 0.57 -0.75 4.49 4.61 1dk4B1 SER 334 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 1dk4B1 SER 334 HB3 -0.00 -0.10 -0.09 -0.04 3.93 3.70 1dk4B1 PRO 335 HA 0.00 0.12 0.40 -0.51 4.44 4.45 1dk4B1 PRO 335 HB2 0.01 -0.07 -0.06 -0.04 2.28 2.11 1dk4B1 PRO 335 HB3 0.01 -0.03 0.08 -0.04 2.02 2.05 1dk4B1 PRO 335 HG2 0.01 -0.04 -0.01 -0.04 2.03 1.95 1dk4B1 PRO 335 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1dk4B1 PRO 335 HD2 0.01 0.26 0.22 -0.04 3.68 4.13 1dk4B1 PRO 335 HD3 0.01 0.28 0.22 -0.04 3.65 4.12 1dk4B1 SER 336 H 0.00 0.09 -0.45 -0.55 8.46 7.56 1dk4B1 SER 336 HA -0.00 0.06 0.35 -0.75 4.49 4.15 1dk4B1 SER 336 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 1dk4B1 SER 336 HB3 -0.00 0.15 -0.05 -0.04 3.93 3.99 1dk4B1 GLY 337 H 0.00 0.70 -0.52 -0.55 8.43 8.07 1dk4B1 GLY 337 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1dk4B1 GLY 337 HA3 -0.00 0.10 0.64 -0.51 4.01 4.24 1dk4B1 ASP 338 H -0.00 -0.02 -0.51 -0.55 8.40 7.33 1dk4B1 ASP 338 HA 0.01 0.09 0.37 -0.75 4.63 4.34 1dk4B1 ASP 338 HB2 0.00 -0.07 -0.03 -0.04 2.71 2.58 1dk4B1 ASP 338 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 1dk4B1 GLU 339 H 0.01 0.11 0.20 -0.55 8.60 8.37 1dk4B1 GLU 339 HA -0.01 0.26 1.04 -0.75 4.29 4.83 1dk4B1 GLU 339 HB2 0.01 -0.09 0.09 -0.04 2.09 2.06 1dk4B1 GLU 339 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 1dk4B1 GLU 339 HG2 0.01 0.10 -0.08 -0.04 2.34 2.34 1dk4B1 GLU 339 HG3 0.03 -0.04 0.08 -0.04 2.34 2.36 1dk4B1 THR 340 H -0.03 0.58 0.17 -0.55 8.28 8.45 1dk4B1 THR 340 HA -0.10 0.10 0.90 -0.75 4.39 4.54 1dk4B1 THR 340 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 1dk4B1 THR 340 HG23 -0.10 0.02 -0.11 -0.04 1.22 0.98 1dk4B1 GLU 341 H -0.29 0.16 0.17 -0.55 8.60 8.08 1dk4B1 GLU 341 HA -0.24 0.18 0.47 -0.75 4.29 3.95 1dk4B1 GLU 341 HB2 -1.62 -0.14 0.05 -0.04 2.09 0.35 1dk4B1 GLU 341 HB3 -0.65 0.01 0.02 -0.04 1.99 1.33 1dk4B1 GLU 341 HG2 -0.15 0.00 -0.02 -0.04 2.34 2.13 1dk4B1 GLU 341 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.26 1dk4B1 ILE 342 H -0.33 0.33 0.10 -0.55 8.25 7.79 1dk4B1 ILE 342 HA -0.26 0.03 0.44 -0.75 4.18 3.64 1dk4B1 ILE 342 HB -0.65 0.22 0.20 -0.04 1.89 1.62 1dk4B1 ILE 342 HG12 -0.12 0.09 -0.02 -0.04 1.49 1.40 1dk4B1 ILE 342 HG13 -0.18 -0.16 0.11 -0.04 1.21 0.93 1dk4B1 ILE 342 HG23 -0.09 0.02 0.08 -0.04 0.93 0.90 1dk4B1 ILE 342 HD13 -0.33 0.03 0.04 -0.04 0.88 0.57 1dk4B1 PHE 343 H -0.34 0.09 -0.14 -0.55 8.34 7.40 1dk4B1 PHE 343 HA -0.52 0.19 0.38 -0.75 4.62 3.92 1dk4B1 PHE 343 HB2 -0.21 0.08 -0.04 -0.04 3.15 2.93 1dk4B1 PHE 343 HB3 -0.29 0.14 0.02 -0.04 3.06 2.89 1dk4B1 PHE 343 HD2 0.01 0.07 -0.18 -0.04 7.28 7.14 1dk4B1 PHE 343 HE2 0.08 -0.03 0.01 -0.04 7.38 7.39 1dk4B1 PHE 343 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.30 1dk4B1 ASP 344 H -0.86 -0.02 -0.49 -0.55 8.40 6.48 1dk4B1 ASP 344 HA -0.07 0.02 0.40 -0.75 4.63 4.22 1dk4B1 ASP 344 HB2 -0.33 0.51 0.15 -0.04 2.71 3.00 1dk4B1 ASP 344 HB3 -0.13 -0.07 0.00 -0.04 2.70 2.46 1dk4B1 LYS 345 H -0.21 0.57 -0.00 -0.55 8.42 8.23 1dk4B1 LYS 345 HA -0.07 -0.08 0.22 -0.75 4.32 3.64 1dk4B1 LYS 345 HB2 -0.10 0.00 0.02 -0.04 1.87 1.76 1dk4B1 LYS 345 HB3 -0.12 0.05 0.13 -0.04 1.79 1.81 1dk4B1 LYS 345 HG2 -0.04 -0.01 -0.30 -0.04 1.46 1.07 1dk4B1 LYS 345 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.28 1dk4B1 LYS 345 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 1dk4B1 LYS 345 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.56 1dk4B1 LYS 345 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1dk4B1 LYS 345 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.82 1dk4B1 ILE 346 H -0.14 0.62 -0.02 -0.55 8.25 8.16 1dk4B1 ILE 346 HA -0.06 -0.01 0.33 -0.75 4.18 3.68 1dk4B1 ILE 346 HB -0.17 0.31 0.12 -0.04 1.89 2.11 1dk4B1 ILE 346 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.42 1dk4B1 ILE 346 HG13 -0.06 -0.07 0.04 -0.04 1.21 1.09 1dk4B1 ILE 346 HG23 -0.14 0.02 -0.22 -0.04 0.93 0.54 1dk4B1 ILE 346 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1dk4B1 SER 347 H -0.12 0.44 -0.39 -0.55 8.46 7.84 1dk4B1 SER 347 HA -0.12 0.07 0.52 -0.75 4.49 4.21 1dk4B1 SER 347 HB2 -0.15 -0.03 0.08 -0.04 3.95 3.81 1dk4B1 SER 347 HB3 -0.15 0.23 0.10 -0.04 3.93 4.08 1dk4B1 GLU 348 H -0.05 0.54 -0.06 -0.55 8.60 8.48 1dk4B1 GLU 348 HA 0.02 -0.06 0.40 -0.75 4.29 3.90 1dk4B1 GLU 348 HB2 0.01 -0.15 0.10 -0.04 2.09 2.01 1dk4B1 GLU 348 HB3 -0.02 0.20 0.21 -0.04 1.99 2.34 1dk4B1 GLU 348 HG2 0.02 0.09 -0.42 -0.04 2.34 1.99 1dk4B1 GLU 348 HG3 0.04 -0.07 -0.01 -0.04 2.34 2.25 1dk4B1 ASP 349 H -0.03 0.65 -0.04 -0.55 8.40 8.44 1dk4B1 ASP 349 HA 0.00 -0.03 0.38 -0.75 4.63 4.23 1dk4B1 ASP 349 HB2 -0.03 0.21 0.09 -0.04 2.71 2.94 1dk4B1 ASP 349 HB3 -0.01 0.00 -0.07 -0.04 2.70 2.59 1dk4B1 ILE 350 H -0.07 0.41 -0.33 -0.55 8.25 7.72 1dk4B1 ILE 350 HA -0.09 0.01 0.24 -0.75 4.18 3.59 1dk4B1 ILE 350 HB -0.13 0.14 0.19 -0.04 1.89 2.06 1dk4B1 ILE 350 HG12 -0.07 -0.03 0.00 -0.04 1.49 1.34 1dk4B1 ILE 350 HG13 -0.06 0.05 0.02 -0.04 1.21 1.18 1dk4B1 ILE 350 HG23 -0.29 -0.04 -0.13 -0.04 0.93 0.44 1dk4B1 ILE 350 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 1dk4B1 ALA 351 H -0.07 0.44 -0.35 -0.55 8.40 7.88 1dk4B1 ALA 351 HA -0.11 0.02 0.57 -0.75 4.34 4.07 1dk4B1 ALA 351 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 1dk4B1 LEU 352 H 0.03 0.45 0.08 -0.55 8.37 8.38 1dk4B1 LEU 352 HA 0.10 -0.04 0.34 -0.75 4.35 4.00 1dk4B1 LEU 352 HB2 0.04 0.06 0.14 -0.04 1.64 1.84 1dk4B1 LEU 352 HB3 0.06 0.01 -0.00 -0.04 1.64 1.66 1dk4B1 LEU 352 HG 0.07 0.02 -0.00 -0.04 1.64 1.69 1dk4B1 LEU 352 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.89 1dk4B1 LEU 352 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1dk4B1 LYS 353 H 0.01 0.39 -0.62 -0.55 8.42 7.66 1dk4B1 LYS 353 HA 0.10 0.02 0.36 -0.75 4.32 4.05 1dk4B1 LYS 353 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.84 1dk4B1 LYS 353 HB3 0.06 0.18 0.05 -0.04 1.79 2.04 1dk4B1 LYS 353 HG2 0.26 -0.00 -0.09 -0.04 1.46 1.59 1dk4B1 LYS 353 HG3 0.12 -0.03 0.09 -0.04 1.46 1.60 1dk4B1 LYS 353 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1dk4B1 LYS 353 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1dk4B1 LYS 353 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.05 1dk4B1 LYS 353 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.98 1dk4B1 TYR 354 H 0.18 0.43 -0.23 -0.55 8.29 8.12 1dk4B1 TYR 354 HA 0.03 0.17 0.82 -0.75 4.56 4.83 1dk4B1 TYR 354 HB2 0.07 0.03 0.19 -0.04 3.06 3.31 1dk4B1 TYR 354 HB3 0.05 -0.04 -0.00 -0.04 2.98 2.95 1dk4B1 TYR 354 HD2 0.00 -0.06 -0.29 -0.04 7.15 6.76 1dk4B1 TYR 354 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.63 1dk4B1 LEU 355 H 0.23 0.38 0.10 -0.55 8.37 8.54 1dk4B1 LEU 355 HA 0.24 0.02 0.32 -0.75 4.35 4.17 1dk4B1 LEU 355 HB2 0.18 0.02 -0.06 -0.04 1.64 1.74 1dk4B1 LEU 355 HB3 0.23 0.00 0.02 -0.04 1.64 1.85 1dk4B1 LEU 355 HG 0.24 0.24 0.06 -0.04 1.64 2.14 1dk4B1 LEU 355 HD13 0.36 -0.03 -0.08 -0.04 0.93 1.14 1dk4B1 LEU 355 HD23 0.42 -0.03 -0.09 -0.04 0.89 1.15 1dk4B1 LYS 356 H 0.13 0.28 -0.54 -0.55 8.42 7.74 1dk4B1 LYS 356 HA 0.09 0.10 0.52 -0.75 4.32 4.28 1dk4B1 LYS 356 HB2 0.09 0.45 0.14 -0.04 1.87 2.51 1dk4B1 LYS 356 HB3 0.07 -0.02 -0.09 -0.04 1.79 1.71 1dk4B1 LYS 356 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1dk4B1 LYS 356 HG3 0.07 -0.09 0.00 -0.04 1.46 1.41 1dk4B1 LYS 356 HD2 0.05 0.03 -0.05 -0.04 1.69 1.68 1dk4B1 LYS 356 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1dk4B1 LYS 356 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.92 1dk4B1 LYS 356 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1dk4B1 SER 357 H 0.08 0.23 -0.18 -0.55 8.46 8.04 1dk4B1 SER 357 HA 0.04 -0.00 0.42 -0.75 4.49 4.19 1dk4B1 SER 357 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1dk4B1 SER 357 HB3 0.03 0.16 0.12 -0.04 3.93 4.21 1dk4B1 LEU 358 H 0.09 0.09 -0.52 -0.55 8.37 7.49 1dk4B1 LEU 358 HA 0.04 0.04 0.54 -0.75 4.35 4.22 1dk4B1 LEU 358 HB2 0.18 0.04 -0.07 -0.04 1.64 1.74 1dk4B1 LEU 358 HB3 0.09 -0.06 -0.02 -0.04 1.64 1.61 1dk4B1 LEU 358 HG 0.12 0.07 -0.01 -0.04 1.64 1.78 1dk4B1 LEU 358 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 1dk4B1 LEU 358 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.63 1dk4B1 ASN 359 H 0.06 0.09 0.08 -0.55 8.53 8.22 1dk4B1 ASN 359 HA 0.08 0.24 0.76 -0.75 4.76 5.09 1dk4B1 ASN 359 HB2 0.08 -0.07 0.28 -0.04 2.88 3.12 1dk4B1 ASN 359 HB3 0.06 0.03 0.12 -0.04 2.79 2.97 1dk4B1 ASN 359 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 1dk4B1 ASN 359 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 1dk4B1 VAL 360 H 0.13 0.51 -0.01 -0.55 8.24 8.32 1dk4B1 VAL 360 HA 0.18 0.03 0.80 -0.75 4.13 4.38 1dk4B1 VAL 360 HB 0.23 0.42 0.29 -0.04 2.12 3.02 1dk4B1 VAL 360 HG13 0.26 -0.06 -0.23 -0.04 0.97 0.90 1dk4B1 VAL 360 HG23 0.19 0.03 -0.20 -0.04 0.95 0.93 1dk4B1 ASN 361 H 0.15 0.72 0.32 -0.55 8.53 9.17 1dk4B1 ASN 361 HA 0.08 0.09 0.79 -0.75 4.76 4.97 1dk4B1 ASN 361 HB2 0.09 -0.09 0.14 -0.04 2.88 2.97 1dk4B1 ASN 361 HB3 0.07 0.05 0.01 -0.04 2.79 2.88 1dk4B1 ASN 361 HD21 0.04 0.07 -0.08 -0.04 7.03 7.02 1dk4B1 ASN 361 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.63 1dk4B1 ILE 362 H 0.07 0.79 0.36 -0.55 8.25 8.91 1dk4B1 ILE 362 HA 0.08 0.21 1.04 -0.75 4.18 4.76 1dk4B1 ILE 362 HB 0.08 -0.06 0.17 -0.04 1.89 2.03 1dk4B1 ILE 362 HG12 0.11 0.12 -0.47 -0.04 1.49 1.21 1dk4B1 ILE 362 HG13 0.09 0.09 -0.20 -0.04 1.21 1.15 1dk4B1 ILE 362 HG23 0.10 -0.03 -0.07 -0.04 0.93 0.89 1dk4B1 ILE 362 HD13 0.11 0.02 -0.18 -0.04 0.88 0.80 1dk4B1 VAL 363 H 0.06 0.88 0.29 -0.55 8.24 8.92 1dk4B1 VAL 363 HA 0.05 0.37 1.03 -0.75 4.13 4.82 1dk4B1 VAL 363 HB 0.08 -0.07 0.07 -0.04 2.12 2.15 1dk4B1 VAL 363 HG13 0.05 -0.05 -0.39 -0.04 0.97 0.55 1dk4B1 VAL 363 HG23 0.07 0.00 -0.27 -0.04 0.95 0.71 1dk4B1 SER 364 H 0.05 0.48 0.21 -0.55 8.46 8.66 1dk4B1 SER 364 HA 0.06 0.34 1.13 -0.75 4.49 5.27 1dk4B1 SER 364 HB2 0.09 0.07 0.17 -0.04 3.95 4.24 1dk4B1 SER 364 HB3 0.09 0.04 -0.03 -0.04 3.93 4.00 1dk4B1 GLU 365 H 0.05 0.37 0.30 -0.55 8.60 8.77 1dk4B1 GLU 365 HA 0.03 0.06 0.31 -0.75 4.29 3.93 1dk4B1 GLU 365 HB2 0.04 0.04 0.21 -0.04 2.09 2.33 1dk4B1 GLU 365 HB3 0.04 -0.06 0.22 -0.04 1.99 2.15 1dk4B1 GLU 365 HG2 0.02 0.02 -0.27 -0.04 2.34 2.06 1dk4B1 GLU 365 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1dk4B1 GLU 366 H 0.02 0.08 -0.01 -0.55 8.60 8.14 1dk4B1 GLU 366 HA 0.00 0.09 0.46 -0.75 4.29 4.08 1dk4B1 GLU 366 HB2 -0.01 0.08 -0.06 -0.04 2.09 2.05 1dk4B1 GLU 366 HB3 -0.02 0.00 -0.01 -0.04 1.99 1.92 1dk4B1 GLU 366 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 1dk4B1 GLU 366 HG3 -0.05 0.02 -0.12 -0.04 2.34 2.15 1dk4B1 LEU 367 H 0.02 -0.03 -0.16 -0.55 8.37 7.65 1dk4B1 LEU 367 HA 0.02 0.13 0.48 -0.75 4.35 4.23 1dk4B1 LEU 367 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 1dk4B1 LEU 367 HB3 0.04 -0.06 0.07 -0.04 1.64 1.63 1dk4B1 LEU 367 HG 0.03 0.01 -0.18 -0.04 1.64 1.46 1dk4B1 LEU 367 HD13 0.03 0.01 -0.05 -0.04 0.93 0.89 1dk4B1 LEU 367 HD23 0.04 0.01 -0.27 -0.04 0.89 0.64 1dk4B1 GLY 368 H 0.03 0.84 0.14 -0.55 8.43 8.89 1dk4B1 GLY 368 HA2 0.02 -0.09 0.31 -0.51 4.01 3.74 1dk4B1 GLY 368 HA3 0.02 0.19 0.94 -0.51 4.01 4.65 1dk4B1 VAL 369 H 0.03 0.21 0.11 -0.55 8.24 8.05 1dk4B1 VAL 369 HA 0.04 0.36 1.09 -0.75 4.13 4.87 1dk4B1 VAL 369 HB 0.03 0.00 0.24 -0.04 2.12 2.34 1dk4B1 VAL 369 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1dk4B1 VAL 369 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.90 1dk4B1 ILE 370 H 0.05 0.21 0.04 -0.55 8.25 7.99 1dk4B1 ILE 370 HA 0.04 0.06 0.68 -0.75 4.18 4.20 1dk4B1 ILE 370 HB 0.06 -0.01 0.22 -0.04 1.89 2.12 1dk4B1 ILE 370 HG12 0.04 -0.00 0.01 -0.04 1.49 1.50 1dk4B1 ILE 370 HG13 0.05 -0.05 -0.01 -0.04 1.21 1.15 1dk4B1 ILE 370 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.79 1dk4B1 ILE 370 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 1dk4B1 ASP 371 H 0.04 0.21 0.25 -0.55 8.40 8.35 1dk4B1 ASP 371 HA 0.05 0.10 1.12 -0.75 4.63 5.15 1dk4B1 ASP 371 HB2 0.04 0.01 -0.02 -0.04 2.71 2.69 1dk4B1 ASP 371 HB3 0.03 0.08 0.14 -0.04 2.70 2.91 1dk4B1 ASN 372 H 0.07 0.09 0.03 -0.55 8.53 8.17 1dk4B1 ASN 372 HA 0.05 0.29 1.01 -0.75 4.76 5.36 1dk4B1 ASN 372 HB2 0.08 0.25 -0.11 -0.04 2.88 3.07 1dk4B1 ASN 372 HB3 0.08 -0.03 0.05 -0.04 2.79 2.85 1dk4B1 ASN 372 HD21 0.05 0.00 -0.01 -0.04 7.03 7.04 1dk4B1 ASN 372 HD22 0.07 0.05 0.04 -0.04 7.74 7.86 1dk4B1 SER 373 H 0.05 0.07 -0.09 -0.55 8.46 7.94 1dk4B1 SER 373 HA 0.04 0.01 0.29 -0.75 4.49 4.07 1dk4B1 SER 373 HB2 0.04 0.12 -0.50 -0.04 3.95 3.57 1dk4B1 SER 373 HB3 0.04 0.01 0.03 -0.04 3.93 3.98 1dk4B1 SER 374 H 0.09 0.02 -0.87 -0.55 8.46 7.16 1dk4B1 SER 374 HA 0.12 0.13 0.43 -0.75 4.49 4.42 1dk4B1 SER 374 HB2 0.17 0.32 0.18 -0.04 3.95 4.58 1dk4B1 SER 374 HB3 0.17 -0.13 0.04 -0.04 3.93 3.97 1dk4B1 GLU 375 H 0.16 0.21 0.17 -0.55 8.60 8.60 1dk4B1 GLU 375 HA -0.05 0.21 0.86 -0.75 4.29 4.56 1dk4B1 GLU 375 HB2 -0.26 0.00 0.16 -0.04 2.09 1.96 1dk4B1 GLU 375 HB3 -0.13 -0.01 0.22 -0.04 1.99 2.03 1dk4B1 GLU 375 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 1dk4B1 GLU 375 HG3 0.05 -0.07 0.11 -0.04 2.34 2.39 1dk4B1 TRP 376 H 0.24 0.07 -0.41 -0.55 7.97 7.32 1dk4B1 TRP 376 HA -0.02 0.27 0.97 -0.75 4.62 5.08 1dk4B1 TRP 376 HB2 0.09 -0.00 0.18 -0.04 3.23 3.46 1dk4B1 TRP 376 HB3 0.03 0.06 0.02 -0.04 3.23 3.29 1dk4B1 TRP 376 HD1 0.08 -0.06 -0.02 -0.04 7.22 7.18 1dk4B1 TRP 376 HE1 0.07 0.03 -0.03 -0.04 10.20 10.23 1dk4B1 TRP 376 HE3 -0.23 0.02 -0.09 -0.04 7.59 7.25 1dk4B1 TRP 376 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1dk4B1 TRP 376 HZ3 0.08 -0.06 -0.08 -0.04 7.13 7.03 1dk4B1 TRP 376 HH2 -0.39 0.00 -0.02 -0.04 7.19 6.75 1dk4B1 THR 377 H 0.05 0.40 0.15 -0.55 8.28 8.33 1dk4B1 THR 377 HA 0.09 0.05 0.80 -0.75 4.39 4.57 1dk4B1 THR 377 HB 0.15 -0.01 0.06 -0.04 4.32 4.48 1dk4B1 THR 377 HG23 0.12 -0.01 -0.29 -0.04 1.22 0.99 1dk4B1 VAL 378 H 0.04 0.40 0.06 -0.55 8.24 8.19 1dk4B1 VAL 378 HA -0.27 0.24 1.08 -0.75 4.13 4.42 1dk4B1 VAL 378 HB 0.04 -0.04 0.24 -0.04 2.12 2.32 1dk4B1 VAL 378 HG13 -0.14 -0.02 -0.07 -0.04 0.97 0.70 1dk4B1 VAL 378 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.81 1dk4B1 VAL 379 H -0.25 0.76 0.28 -0.55 8.24 8.48 1dk4B1 VAL 379 HA 0.04 0.35 1.21 -0.75 4.13 4.96 1dk4B1 VAL 379 HB 0.11 -0.09 0.02 -0.04 2.12 2.12 1dk4B1 VAL 379 HG13 0.08 0.01 -0.19 -0.04 0.97 0.83 1dk4B1 VAL 379 HG23 0.20 -0.01 -0.29 -0.04 0.95 0.81 1dk4B1 ILE 380 H 0.06 0.56 0.35 -0.55 8.25 8.67 1dk4B1 ILE 380 HA 0.01 0.38 1.22 -0.75 4.18 5.04 1dk4B1 ILE 380 HB 0.27 -0.05 -0.11 -0.04 1.89 1.96 1dk4B1 ILE 380 HG12 0.11 0.02 -0.03 -0.04 1.49 1.54 1dk4B1 ILE 380 HG13 0.16 -0.11 -0.01 -0.04 1.21 1.20 1dk4B1 ILE 380 HG23 0.27 0.06 -0.07 -0.04 0.93 1.15 1dk4B1 ILE 380 HD13 0.23 0.01 -0.14 -0.04 0.88 0.94 1dk4B1 ASP 381 H 0.05 0.31 0.31 -0.55 8.40 8.53 1dk4B1 ASP 381 HA 0.10 0.05 0.97 -0.75 4.63 4.99 1dk4B1 ASP 381 HB2 0.06 0.31 0.07 -0.04 2.71 3.11 1dk4B1 ASP 381 HB3 0.10 -0.03 0.18 -0.04 2.70 2.90 1dk4B1 PRO 382 HA 0.24 0.12 0.26 -0.51 4.44 4.55 1dk4B1 PRO 382 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 1dk4B1 PRO 382 HB3 0.03 0.10 -0.12 -0.04 2.02 1.99 1dk4B1 PRO 382 HG2 0.04 -0.05 0.08 -0.04 2.03 2.06 1dk4B1 PRO 382 HG3 0.09 0.10 0.05 -0.04 2.03 2.23 1dk4B1 PRO 382 HD2 0.08 0.04 0.21 -0.04 3.68 3.96 1dk4B1 PRO 382 HD3 0.10 0.22 0.24 -0.04 3.65 4.17 1dk4B1 ILE 383 H 0.11 0.10 -0.13 -0.55 8.25 7.77 1dk4B1 ILE 383 HA 0.19 0.28 0.43 -0.75 4.18 4.33 1dk4B1 ILE 383 HB 0.08 -0.17 -0.02 -0.04 1.89 1.74 1dk4B1 ILE 383 HG12 -0.44 0.05 -0.15 -0.04 1.49 0.91 1dk4B1 ILE 383 HG13 -0.06 0.28 -0.60 -0.04 1.21 0.79 1dk4B1 ILE 383 HG23 -0.12 -0.01 -0.33 -0.04 0.93 0.44 1dk4B1 ILE 383 HD13 0.05 0.03 -0.30 -0.04 0.88 0.61 1dk4B1 ASP 384 H 0.20 0.89 0.21 -0.55 8.40 9.15 1dk4B1 ASP 384 HA 0.12 0.02 0.78 -0.75 4.63 4.80 1dk4B1 ASP 384 HB2 0.11 0.09 0.10 -0.04 2.71 2.96 1dk4B1 ASP 384 HB3 0.12 0.01 0.20 -0.04 2.70 2.99 1dk4B1 GLY 385 H 0.15 0.11 0.21 -0.55 8.43 8.35 1dk4B1 GLY 385 HA2 0.20 0.04 0.41 -0.51 4.01 4.15 1dk4B1 GLY 385 HA3 0.25 0.36 0.97 -0.51 4.01 5.08 1dk4B1 SER 386 H 0.22 0.09 0.14 -0.55 8.46 8.36 1dk4B1 SER 386 HA 0.45 0.08 0.33 -0.75 4.49 4.60 1dk4B1 SER 386 HB2 0.27 -0.03 0.17 -0.04 3.95 4.32 1dk4B1 SER 386 HB3 0.55 0.05 0.01 -0.04 3.93 4.50 1dk4B1 PHE 387 H 0.35 0.02 -0.23 -0.55 8.34 7.92 1dk4B1 PHE 387 HA 0.13 0.08 0.30 -0.75 4.62 4.37 1dk4B1 PHE 387 HB2 0.09 -0.02 0.12 -0.04 3.15 3.30 1dk4B1 PHE 387 HB3 0.10 -0.08 0.16 -0.04 3.06 3.20 1dk4B1 PHE 387 HD2 0.07 -0.03 -0.02 -0.04 7.28 7.26 1dk4B1 PHE 387 HE2 0.03 0.04 -0.03 -0.04 7.38 7.38 1dk4B1 PHE 387 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 1dk4B1 ASN 388 H 0.40 0.12 0.02 -0.55 8.53 8.53 1dk4B1 ASN 388 HA 0.10 0.03 0.36 -0.75 4.76 4.50 1dk4B1 ASN 388 HB2 0.32 0.13 0.14 -0.04 2.88 3.43 1dk4B1 ASN 388 HB3 0.33 0.04 0.04 -0.04 2.79 3.16 1dk4B1 ASN 388 HD21 0.22 0.28 0.35 -0.04 7.03 7.84 1dk4B1 ASN 388 HD22 0.40 0.13 0.12 -0.04 7.74 8.35 1dk4B1 PHE 389 H 0.14 0.41 -0.41 -0.55 8.34 7.93 1dk4B1 PHE 389 HA -0.48 0.04 0.28 -0.75 4.62 3.71 1dk4B1 PHE 389 HB2 -0.70 -0.06 -0.06 -0.04 3.15 2.28 1dk4B1 PHE 389 HB3 -0.47 0.11 0.12 -0.04 3.06 2.78 1dk4B1 PHE 389 HD2 -2.02 -0.05 -0.07 -0.04 7.28 5.09 1dk4B1 PHE 389 HE2 -0.55 -0.02 -0.12 -0.04 7.38 6.65 1dk4B1 PHE 389 HZ -0.17 0.48 -0.13 -0.04 7.32 7.46 1dk4B1 ILE 390 H -0.36 0.68 0.15 -0.55 8.25 8.16 1dk4B1 ILE 390 HA -0.90 0.06 0.45 -0.75 4.18 3.03 1dk4B1 ILE 390 HB -0.66 -0.07 0.12 -0.04 1.89 1.24 1dk4B1 ILE 390 HG12 0.17 -0.12 -0.04 -0.04 1.49 1.46 1dk4B1 ILE 390 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 1dk4B1 ILE 390 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.72 1dk4B1 ILE 390 HD13 -0.36 0.06 -0.23 -0.04 0.88 0.31 1dk4B1 ASN 391 H -0.36 0.50 -0.28 -0.55 8.53 7.85 1dk4B1 ASN 391 HA -0.29 0.22 1.04 -0.75 4.76 4.98 1dk4B1 ASN 391 HB2 -0.56 -0.04 -0.04 -0.04 2.88 2.20 1dk4B1 ASN 391 HB3 -0.29 -0.00 0.17 -0.04 2.79 2.62 1dk4B1 ASN 391 HD21 -0.21 -0.03 -0.01 -0.04 7.03 6.74 1dk4B1 ASN 391 HD22 -0.22 0.02 0.03 -0.04 7.74 7.52 1dk4B1 GLY 392 H -0.29 0.34 -0.20 -0.55 8.43 7.74 1dk4B1 GLY 392 HA2 -0.76 -0.01 0.21 -0.51 4.01 2.94 1dk4B1 GLY 392 HA3 -0.37 0.04 0.30 -0.51 4.01 3.47 1dk4B1 ILE 393 H 0.12 0.72 -0.05 -0.55 8.25 8.48 1dk4B1 ILE 393 HA 0.19 0.22 0.87 -0.75 4.18 4.71 1dk4B1 ILE 393 HB 0.25 -0.22 0.17 -0.04 1.89 2.04 1dk4B1 ILE 393 HG12 0.04 0.17 -0.20 -0.04 1.49 1.46 1dk4B1 ILE 393 HG13 0.04 -0.14 0.04 -0.04 1.21 1.11 1dk4B1 ILE 393 HG23 0.21 0.01 -0.04 -0.04 0.93 1.06 1dk4B1 ILE 393 HD13 0.18 -0.00 -0.01 -0.04 0.88 1.01 1dk4B1 PRO 394 HA 0.17 0.06 0.24 -0.51 4.44 4.40 1dk4B1 PRO 394 HB2 0.06 -0.02 0.19 -0.04 2.28 2.46 1dk4B1 PRO 394 HB3 0.25 0.06 0.05 -0.04 2.02 2.35 1dk4B1 PRO 394 HG2 0.17 0.00 0.01 -0.04 2.03 2.17 1dk4B1 PRO 394 HG3 0.17 0.07 0.06 -0.04 2.03 2.29 1dk4B1 PRO 394 HD2 0.21 0.06 0.11 -0.04 3.68 4.02 1dk4B1 PRO 394 HD3 0.24 0.34 0.17 -0.04 3.65 4.36 1dk4B1 PHE 395 H 0.43 0.70 -0.35 -0.55 8.34 8.58 1dk4B1 PHE 395 HA -0.09 0.12 0.76 -0.75 4.62 4.65 1dk4B1 PHE 395 HB2 0.08 -0.01 -0.28 -0.04 3.15 2.90 1dk4B1 PHE 395 HB3 0.14 0.07 0.11 -0.04 3.06 3.34 1dk4B1 PHE 395 HD2 -0.11 0.03 -0.17 -0.04 7.28 6.99 1dk4B1 PHE 395 HE2 -0.77 -0.01 -0.18 -0.04 7.38 6.38 1dk4B1 PHE 395 HZ -1.23 0.02 -0.17 -0.04 7.32 5.90 1dk4B1 PHE 396 H -0.52 0.16 0.05 -0.55 8.34 7.48 1dk4B1 PHE 396 HA 0.08 0.33 0.76 -0.75 4.62 5.04 1dk4B1 PHE 396 HB2 0.02 -0.13 0.02 -0.04 3.15 3.02 1dk4B1 PHE 396 HB3 0.10 0.12 -0.06 -0.04 3.06 3.18 1dk4B1 PHE 396 HD2 -0.09 0.01 -0.23 -0.04 7.28 6.93 1dk4B1 PHE 396 HE2 -0.72 0.06 -0.11 -0.04 7.38 6.56 1dk4B1 PHE 396 HZ -0.62 0.08 -0.06 -0.04 7.32 6.68 1dk4B1 ALA 397 H 0.28 0.19 0.22 -0.55 8.40 8.53 1dk4B1 ALA 397 HA 0.06 0.08 0.63 -0.75 4.34 4.35 1dk4B1 ALA 397 HB3 -0.08 0.04 -0.12 -0.04 1.41 1.20 1dk4B1 PHE 398 H 0.05 0.84 0.40 -0.55 8.34 9.07 1dk4B1 PHE 398 HA 0.13 0.25 0.77 -0.75 4.62 5.02 1dk4B1 PHE 398 HB2 0.04 0.06 0.10 -0.04 3.15 3.30 1dk4B1 PHE 398 HB3 -0.06 -0.13 0.18 -0.04 3.06 3.00 1dk4B1 PHE 398 HD2 0.08 0.06 -0.02 -0.04 7.28 7.36 1dk4B1 PHE 398 HE2 0.01 0.03 -0.17 -0.04 7.38 7.20 1dk4B1 PHE 398 HZ 0.00 0.00 -0.14 -0.04 7.32 7.14 1dk4B1 CYS 399 H 0.05 0.48 0.23 -0.55 8.50 8.71 1dk4B1 CYS 399 HA -0.20 0.34 1.16 -0.75 4.58 5.13 1dk4B1 CYS 399 HB2 -0.00 -0.25 0.30 -0.04 2.97 2.98 1dk4B1 CYS 399 HB3 -0.06 -0.05 0.04 -0.04 2.97 2.85 1dk4B1 PHE 400 H -0.22 0.83 0.26 -0.55 8.34 8.66 1dk4B1 PHE 400 HA -0.25 0.21 0.96 -0.75 4.62 4.79 1dk4B1 PHE 400 HB2 -0.60 0.01 -0.12 -0.04 3.15 2.40 1dk4B1 PHE 400 HB3 -0.19 -0.08 0.15 -0.04 3.06 2.90 1dk4B1 PHE 400 HD2 0.14 -0.03 -0.10 -0.04 7.28 7.25 1dk4B1 PHE 400 HE2 0.25 -0.01 -0.13 -0.04 7.38 7.44 1dk4B1 PHE 400 HZ 0.37 0.05 -0.10 -0.04 7.32 7.59 1dk4B1 GLY 401 H -0.33 0.80 0.35 -0.55 8.43 8.70 1dk4B1 GLY 401 HA2 -0.46 0.23 1.17 -0.51 4.01 4.43 1dk4B1 GLY 401 HA3 -0.38 -0.11 0.33 -0.51 4.01 3.35 1dk4B1 VAL 402 H -0.65 0.60 0.34 -0.55 8.24 7.99 1dk4B1 VAL 402 HA -0.61 0.27 0.95 -0.75 4.13 3.99 1dk4B1 VAL 402 HB -0.71 0.11 0.11 -0.04 2.12 1.59 1dk4B1 VAL 402 HG13 -0.51 0.06 -0.09 -0.04 0.97 0.40 1dk4B1 VAL 402 HG23 -0.13 -0.09 -0.11 -0.04 0.95 0.58 1dk4B1 PHE 403 H -0.23 0.43 0.18 -0.55 8.34 8.17 1dk4B1 PHE 403 HA -0.00 0.19 0.77 -0.75 4.62 4.82 1dk4B1 PHE 403 HB2 -0.07 -0.09 -0.18 -0.04 3.15 2.77 1dk4B1 PHE 403 HB3 -0.05 0.02 -0.57 -0.04 3.06 2.42 1dk4B1 PHE 403 HD2 0.04 -0.01 -0.26 -0.04 7.28 7.01 1dk4B1 PHE 403 HE2 0.17 0.01 -0.23 -0.04 7.38 7.29 1dk4B1 PHE 403 HZ 0.16 -0.10 -0.25 -0.04 7.32 7.10 1dk4B1 LYS 404 H -0.11 0.72 0.21 -0.55 8.42 8.68 1dk4B1 LYS 404 HA -0.66 0.30 1.13 -0.75 4.32 4.33 1dk4B1 LYS 404 HB2 -1.01 -0.06 0.07 -0.04 1.87 0.84 1dk4B1 LYS 404 HB3 -0.53 0.05 0.10 -0.04 1.79 1.37 1dk4B1 LYS 404 HG2 -0.96 0.04 0.07 -0.04 1.46 0.57 1dk4B1 LYS 404 HG3 -3.05 -0.05 0.03 -0.04 1.46 -1.65 1dk4B1 LYS 404 HD2 -0.66 -0.03 -0.00 -0.04 1.69 0.96 1dk4B1 LYS 404 HD3 -0.53 0.02 0.00 -0.04 1.68 1.14 1dk4B1 LYS 404 HE2 -0.38 -0.02 -0.01 -0.04 2.99 2.54 1dk4B1 LYS 404 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1dk4B1 ASN 405 H -0.30 0.57 0.30 -0.55 8.53 8.56 1dk4B1 ASN 405 HA -0.13 0.01 0.36 -0.75 4.76 4.25 1dk4B1 ASN 405 HB2 -0.13 0.14 0.18 -0.04 2.88 3.03 1dk4B1 ASN 405 HB3 -0.11 -0.00 0.16 -0.04 2.79 2.80 1dk4B1 ASN 405 HD21 -0.18 -0.01 0.05 -0.04 7.03 6.85 1dk4B1 ASN 405 HD22 -0.14 -0.00 0.13 -0.04 7.74 7.68 1dk4B1 ASN 406 H -0.08 0.05 -0.27 -0.55 8.53 7.68 1dk4B1 ASN 406 HA -0.11 -0.08 0.12 -0.75 4.76 3.93 1dk4B1 ASN 406 HB2 -0.10 -0.04 -0.50 -0.04 2.88 2.20 1dk4B1 ASN 406 HB3 -0.14 0.10 0.15 -0.04 2.79 2.86 1dk4B1 ASN 406 HD21 -0.22 -0.07 -0.01 -0.04 7.03 6.68 1dk4B1 ASN 406 HD22 -0.28 0.07 0.04 -0.04 7.74 7.53 1dk4B1 GLU 407 H -0.02 0.11 -0.63 -0.55 8.60 7.51 1dk4B1 GLU 407 HA -0.03 0.15 0.70 -0.75 4.29 4.36 1dk4B1 GLU 407 HB2 -0.04 0.13 0.03 -0.04 2.09 2.16 1dk4B1 GLU 407 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1dk4B1 GLU 407 HG2 -0.08 0.16 -0.51 -0.04 2.34 1.88 1dk4B1 GLU 407 HG3 -0.05 -0.07 -0.04 -0.04 2.34 2.14 1dk4B1 PRO 408 HA 0.64 -0.06 0.29 -0.51 4.44 4.80 1dk4B1 PRO 408 HB2 0.16 0.06 -0.07 -0.04 2.28 2.38 1dk4B1 PRO 408 HB3 0.31 -0.03 0.01 -0.04 2.02 2.26 1dk4B1 PRO 408 HG2 0.11 0.06 0.07 -0.04 2.03 2.23 1dk4B1 PRO 408 HG3 0.16 0.06 0.02 -0.04 2.03 2.22 1dk4B1 PRO 408 HD2 0.06 0.18 0.22 -0.04 3.68 4.10 1dk4B1 PRO 408 HD3 0.12 0.11 0.07 -0.04 3.65 3.91 1dk4B1 TYR 409 H 0.12 0.38 0.36 -0.55 8.29 8.59 1dk4B1 TYR 409 HA 0.16 0.17 1.03 -0.75 4.56 5.16 1dk4B1 TYR 409 HB2 0.02 -0.02 0.01 -0.04 3.06 3.03 1dk4B1 TYR 409 HB3 0.06 -0.05 0.13 -0.04 2.98 3.08 1dk4B1 TYR 409 HD2 0.35 0.03 0.10 -0.04 7.15 7.59 1dk4B1 TYR 409 HE2 0.50 0.01 0.03 -0.04 6.85 7.35 1dk4B1 TYR 410 H 0.03 0.39 0.37 -0.55 8.29 8.53 1dk4B1 TYR 410 HA -0.30 0.38 1.19 -0.75 4.56 5.07 1dk4B1 TYR 410 HB2 -0.50 0.00 0.03 -0.04 3.06 2.56 1dk4B1 TYR 410 HB3 -0.19 -0.06 0.11 -0.04 2.98 2.81 1dk4B1 TYR 410 HD2 -0.74 0.03 -0.17 -0.04 7.15 6.22 1dk4B1 TYR 410 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.60 1dk4B1 GLY 411 H -0.73 0.70 0.35 -0.55 8.43 8.20 1dk4B1 GLY 411 HA2 -0.48 0.10 1.22 -0.51 4.01 4.34 1dk4B1 GLY 411 HA3 -0.35 0.13 0.42 -0.51 4.01 3.70 1dk4B1 LEU 412 H -0.28 0.92 0.44 -0.55 8.37 8.90 1dk4B1 LEU 412 HA -0.18 0.40 1.13 -0.75 4.35 4.95 1dk4B1 LEU 412 HB2 0.13 -0.05 -0.07 -0.04 1.64 1.61 1dk4B1 LEU 412 HB3 0.16 -0.06 0.09 -0.04 1.64 1.79 1dk4B1 LEU 412 HG 0.09 -0.06 -0.36 -0.04 1.64 1.27 1dk4B1 LEU 412 HD13 0.19 0.06 -0.14 -0.04 0.93 1.00 1dk4B1 LEU 412 HD23 0.14 -0.02 -0.22 -0.04 0.89 0.75 1dk4B1 THR 413 H 0.08 0.80 0.25 -0.55 8.28 8.86 1dk4B1 THR 413 HA -0.04 0.36 0.96 -0.75 4.39 4.91 1dk4B1 THR 413 HB 0.00 0.02 0.09 -0.04 4.32 4.39 1dk4B1 THR 413 HG23 -0.11 -0.02 -0.24 -0.04 1.22 0.81 1dk4B1 TYR 414 H 0.12 0.45 0.20 -0.55 8.29 8.50 1dk4B1 TYR 414 HA -0.05 0.26 1.05 -0.75 4.56 5.06 1dk4B1 TYR 414 HB2 0.11 -0.01 -0.01 -0.04 3.06 3.11 1dk4B1 TYR 414 HB3 -0.24 -0.12 0.10 -0.04 2.98 2.69 1dk4B1 TYR 414 HD2 -0.52 0.08 0.02 -0.04 7.15 6.69 1dk4B1 TYR 414 HE2 -0.48 0.05 -0.45 -0.04 6.85 5.94 1dk4B1 GLU 415 H -0.14 0.62 0.19 -0.55 8.60 8.72 1dk4B1 GLU 415 HA -0.39 0.14 0.97 -0.75 4.29 4.25 1dk4B1 GLU 415 HB2 -0.30 0.15 0.15 -0.04 2.09 2.04 1dk4B1 GLU 415 HB3 -0.10 0.05 0.08 -0.04 1.99 1.97 1dk4B1 GLU 415 HG2 -0.14 -0.06 0.09 -0.04 2.34 2.19 1dk4B1 GLU 415 HG3 -0.33 -0.23 -0.11 -0.04 2.34 1.64 1dk4B1 PHE 416 H -0.29 0.17 -0.01 -0.55 8.34 7.66 1dk4B1 PHE 416 HA -1.03 0.11 0.17 -0.75 4.62 3.11 1dk4B1 PHE 416 HB2 -0.36 -0.00 0.01 -0.04 3.15 2.75 1dk4B1 PHE 416 HB3 -0.24 0.09 -0.02 -0.04 3.06 2.85 1dk4B1 PHE 416 HD2 -0.17 -0.01 -0.06 -0.04 7.28 7.00 1dk4B1 PHE 416 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.21 1dk4B1 PHE 416 HZ -0.08 0.08 -0.05 -0.04 7.32 7.23 1dk4B1 LEU 417 H -0.55 0.04 -0.12 -0.55 8.37 7.20 1dk4B1 LEU 417 HA -0.18 0.11 0.29 -0.75 4.35 3.81 1dk4B1 LEU 417 HB2 -0.47 -0.08 0.07 -0.04 1.64 1.12 1dk4B1 LEU 417 HB3 -0.20 0.10 -0.05 -0.04 1.64 1.46 1dk4B1 LEU 417 HG -0.41 -0.07 -0.02 -0.04 1.64 1.10 1dk4B1 LEU 417 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 1dk4B1 LEU 417 HD23 -0.36 -0.00 -0.03 -0.04 0.89 0.46 1dk4B1 THR 418 H -0.25 0.02 -0.17 -0.55 8.28 7.34 1dk4B1 THR 418 HA -0.08 0.15 0.50 -0.75 4.39 4.20 1dk4B1 THR 418 HB -0.10 -0.12 -0.01 -0.04 4.32 4.05 1dk4B1 THR 418 HG23 -0.05 0.02 0.06 -0.04 1.22 1.21 1dk4B1 LYS 419 H -0.24 0.21 -0.57 -0.55 8.42 7.26 1dk4B1 LYS 419 HA -0.09 -0.01 0.27 -0.75 4.32 3.73 1dk4B1 LYS 419 HB2 -0.04 0.18 -0.42 -0.04 1.87 1.54 1dk4B1 LYS 419 HB3 -0.03 -0.08 0.17 -0.04 1.79 1.80 1dk4B1 LYS 419 HG2 -0.01 0.13 0.03 -0.04 1.46 1.57 1dk4B1 LYS 419 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.36 1dk4B1 LYS 419 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1dk4B1 LYS 419 HD3 0.06 -0.06 0.03 -0.04 1.68 1.68 1dk4B1 LYS 419 HE2 0.06 -0.04 0.00 -0.04 2.99 2.96 1dk4B1 LYS 419 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 1dk4B1 SER 420 H -0.11 -0.02 -0.57 -0.55 8.46 7.21 1dk4B1 SER 420 HA -0.09 0.10 0.52 -0.75 4.49 4.27 1dk4B1 SER 420 HB2 0.08 -0.10 -0.01 -0.04 3.95 3.87 1dk4B1 SER 420 HB3 -0.30 0.02 -0.05 -0.04 3.93 3.57 1dk4B1 PHE 421 H 0.01 0.17 0.13 -0.55 8.34 8.10 1dk4B1 PHE 421 HA 0.12 0.11 0.80 -0.75 4.62 4.91 1dk4B1 PHE 421 HB2 -0.07 -0.03 0.21 -0.04 3.15 3.22 1dk4B1 PHE 421 HB3 -0.04 -0.03 0.01 -0.04 3.06 2.96 1dk4B1 PHE 421 HD2 -0.13 -0.01 -0.03 -0.04 7.28 7.07 1dk4B1 PHE 421 HE2 -0.40 -0.01 -0.04 -0.04 7.38 6.89 1dk4B1 PHE 421 HZ -0.43 0.06 -0.01 -0.04 7.32 6.90 1dk4B1 TYR 422 H 0.41 0.65 0.21 -0.55 8.29 9.00 1dk4B1 TYR 422 HA 0.04 0.34 1.16 -0.75 4.56 5.35 1dk4B1 TYR 422 HB2 -0.01 -0.05 0.23 -0.04 3.06 3.19 1dk4B1 TYR 422 HB3 -0.03 0.04 -0.01 -0.04 2.98 2.94 1dk4B1 TYR 422 HD2 -0.03 0.11 -0.05 -0.04 7.15 7.13 1dk4B1 TYR 422 HE2 -0.15 -0.00 -0.10 -0.04 6.85 6.56 1dk4B1 GLU 423 H 0.07 0.54 0.33 -0.55 8.60 9.00 1dk4B1 GLU 423 HA -0.15 0.38 1.06 -0.75 4.29 4.83 1dk4B1 GLU 423 HB2 0.12 -0.04 0.08 -0.04 2.09 2.21 1dk4B1 GLU 423 HB3 0.10 -0.10 -0.13 -0.04 1.99 1.83 1dk4B1 GLU 423 HG2 0.11 0.07 0.02 -0.04 2.34 2.51 1dk4B1 GLU 423 HG3 0.19 0.03 -0.16 -0.04 2.34 2.37 1dk4B1 ALA 424 H -0.37 0.42 0.33 -0.55 8.40 8.23 1dk4B1 ALA 424 HA -0.01 0.27 0.73 -0.75 4.34 4.57 1dk4B1 ALA 424 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.19 1dk4B1 TYR 425 H 0.17 0.32 0.22 -0.55 8.29 8.45 1dk4B1 TYR 425 HA 0.05 0.24 1.10 -0.75 4.56 5.20 1dk4B1 TYR 425 HB2 0.09 0.01 0.13 -0.04 3.06 3.25 1dk4B1 TYR 425 HB3 0.02 0.09 0.08 -0.04 2.98 3.13 1dk4B1 TYR 425 HD2 -0.16 0.15 0.03 -0.04 7.15 7.13 1dk4B1 TYR 425 HE2 -0.25 -0.03 -0.00 -0.04 6.85 6.53 1dk4B1 LYS 426 H 0.22 0.40 0.29 -0.55 8.42 8.78 1dk4B1 LYS 426 HA 0.07 0.04 0.49 -0.75 4.32 4.17 1dk4B1 LYS 426 HB2 0.17 0.02 -0.03 -0.04 1.87 1.99 1dk4B1 LYS 426 HB3 0.19 -0.01 0.19 -0.04 1.79 2.12 1dk4B1 LYS 426 HG2 0.06 -0.05 0.03 -0.04 1.46 1.45 1dk4B1 LYS 426 HG3 0.09 -0.04 -0.02 -0.04 1.46 1.45 1dk4B1 LYS 426 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.63 1dk4B1 LYS 426 HD3 0.09 0.06 0.01 -0.04 1.68 1.79 1dk4B1 LYS 426 HE2 0.12 -0.03 -0.13 -0.04 2.99 2.91 1dk4B1 LYS 426 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.97 1dk4B1 GLY 427 H 0.04 0.17 0.23 -0.55 8.43 8.33 1dk4B1 GLY 427 HA2 0.03 0.02 0.39 -0.51 4.01 3.95 1dk4B1 GLY 427 HA3 0.05 0.11 0.48 -0.51 4.01 4.14 1dk4B1 LYS 428 H 0.10 0.20 -0.73 -0.55 8.42 7.44 1dk4B1 LYS 428 HA 0.08 0.13 0.57 -0.75 4.32 4.35 1dk4B1 LYS 428 HB2 0.09 -0.01 0.03 -0.04 1.87 1.95 1dk4B1 LYS 428 HB3 0.18 -0.06 -0.03 -0.04 1.79 1.84 1dk4B1 LYS 428 HG2 0.26 0.06 0.06 -0.04 1.46 1.81 1dk4B1 LYS 428 HG3 0.17 -0.05 0.03 -0.04 1.46 1.57 1dk4B1 LYS 428 HD2 0.43 -0.14 0.05 -0.04 1.69 1.99 1dk4B1 LYS 428 HD3 0.34 0.30 -0.12 -0.04 1.68 2.15 1dk4B1 LYS 428 HE2 0.59 -0.09 -0.02 -0.04 2.99 3.42 1dk4B1 LYS 428 HE3 0.50 0.02 -0.05 -0.04 2.99 3.42 1dk4B1 GLY 429 H 0.00 0.04 -0.09 -0.55 8.43 7.83 1dk4B1 GLY 429 HA2 -0.14 0.13 0.41 -0.51 4.01 3.90 1dk4B1 GLY 429 HA3 -0.20 0.19 0.88 -0.51 4.01 4.37 1dk4B1 ALA 430 H -0.36 0.29 0.31 -0.55 8.40 8.09 1dk4B1 ALA 430 HA -0.32 0.15 1.28 -0.75 4.34 4.69 1dk4B1 ALA 430 HB3 -0.12 0.00 0.05 -0.04 1.41 1.29 1dk4B1 TYR 431 H -0.05 0.37 0.35 -0.55 8.29 8.41 1dk4B1 TYR 431 HA -0.03 -0.14 1.09 -0.75 4.56 4.73 1dk4B1 TYR 431 HB2 -0.02 -0.24 -0.18 -0.04 3.06 2.58 1dk4B1 TYR 431 HB3 -0.02 0.29 -0.55 -0.04 2.98 2.66 1dk4B1 TYR 431 HD2 0.01 -0.07 -0.03 -0.04 7.15 7.03 1dk4B1 TYR 431 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74 1dk4B1 LEU 432 H 0.06 0.81 0.00 -0.55 8.37 8.69 1dk4B1 LEU 432 HA -0.18 0.24 0.85 -0.75 4.35 4.52 1dk4B1 LEU 432 HB2 -0.33 -0.01 -0.02 -0.04 1.64 1.24 1dk4B1 LEU 432 HB3 -0.13 0.12 0.14 -0.04 1.64 1.74 1dk4B1 LEU 432 HG -0.17 0.02 -0.17 -0.04 1.64 1.29 1dk4B1 LEU 432 HD13 -0.58 -0.02 -0.08 -0.04 0.93 0.21 1dk4B1 LEU 432 HD23 -0.28 0.00 -0.04 -0.04 0.89 0.54 1dk4B1 ASN 433 H 0.03 0.32 0.16 -0.55 8.53 8.49 1dk4B1 ASN 433 HA 0.06 -0.01 0.36 -0.75 4.76 4.42 1dk4B1 ASN 433 HB2 -0.01 0.17 0.21 -0.04 2.88 3.21 1dk4B1 ASN 433 HB3 0.04 0.01 0.22 -0.04 2.79 3.03 1dk4B1 ASN 433 HD21 0.03 0.06 0.21 -0.04 7.03 7.29 1dk4B1 ASN 433 HD22 0.31 0.03 0.12 -0.04 7.74 8.16 1dk4B1 GLY 434 H -0.00 0.07 -0.27 -0.55 8.43 7.67 1dk4B1 GLY 434 HA2 -0.16 -0.01 0.27 -0.51 4.01 3.60 1dk4B1 GLY 434 HA3 -0.06 0.17 0.70 -0.51 4.01 4.30 1dk4B1 ARG 435 H -0.01 0.35 -0.14 -0.55 8.46 8.11 1dk4B1 ARG 435 HA 0.03 -0.05 0.32 -0.75 4.34 3.89 1dk4B1 ARG 435 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 1dk4B1 ARG 435 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 1dk4B1 ARG 435 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 1dk4B1 ARG 435 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1dk4B1 ARG 435 HD2 0.02 0.16 -0.11 -0.04 3.22 3.25 1dk4B1 ARG 435 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1dk4B1 LYS 436 H 0.14 0.05 0.21 -0.55 8.42 8.27 1dk4B1 LYS 436 HA 0.31 0.04 0.51 -0.75 4.32 4.43 1dk4B1 LYS 436 HB2 0.24 -0.07 0.20 -0.04 1.87 2.19 1dk4B1 LYS 436 HB3 0.09 -0.02 0.17 -0.04 1.79 1.99 1dk4B1 LYS 436 HG2 -0.05 0.17 -0.03 -0.04 1.46 1.51 1dk4B1 LYS 436 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1dk4B1 LYS 436 HD2 0.10 -0.06 0.04 -0.04 1.69 1.73 1dk4B1 LYS 436 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1dk4B1 LYS 436 HE2 0.11 0.02 0.03 -0.04 2.99 3.11 1dk4B1 LYS 436 HE3 0.55 0.02 0.02 -0.04 2.99 3.54 1dk4B1 ILE 437 H -0.01 0.12 0.52 -0.55 8.25 8.34 1dk4B1 ILE 437 HA -0.01 0.17 0.96 -0.75 4.18 4.55 1dk4B1 ILE 437 HB -0.01 0.08 -0.07 -0.04 1.89 1.85 1dk4B1 ILE 437 HG12 -0.05 -0.10 -0.30 -0.04 1.49 1.00 1dk4B1 ILE 437 HG13 -0.04 0.04 -0.26 -0.04 1.21 0.90 1dk4B1 ILE 437 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.81 1dk4B1 ILE 437 HD13 0.03 -0.01 -0.54 -0.04 0.88 0.32 1dk4B1 LYS 438 H -0.01 0.30 0.20 -0.55 8.42 8.37 1dk4B1 LYS 438 HA -0.02 0.10 0.89 -0.75 4.32 4.53 1dk4B1 LYS 438 HB2 -0.02 -0.05 0.01 -0.04 1.87 1.77 1dk4B1 LYS 438 HB3 -0.00 -0.07 -0.01 -0.04 1.79 1.67 1dk4B1 LYS 438 HG2 0.01 0.35 -0.41 -0.04 1.46 1.37 1dk4B1 LYS 438 HG3 -0.00 -0.12 0.01 -0.04 1.46 1.31 1dk4B1 LYS 438 HD2 0.01 -0.13 -0.01 -0.04 1.69 1.52 1dk4B1 LYS 438 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1dk4B1 LYS 438 HE2 0.01 -0.16 0.01 -0.04 2.99 2.80 1dk4B1 LYS 438 HE3 0.01 0.07 0.03 -0.04 2.99 3.07 1dk4B1 VAL 439 H 0.00 0.39 0.30 -0.55 8.24 8.38 1dk4B1 VAL 439 HA 0.02 0.30 0.34 -0.75 4.13 4.04 1dk4B1 VAL 439 HB 0.04 -0.28 0.17 -0.04 2.12 2.00 1dk4B1 VAL 439 HG13 0.02 0.13 -0.11 -0.04 0.97 0.97 1dk4B1 VAL 439 HG23 0.02 0.04 0.00 -0.04 0.95 0.98 1dk4B1 LYS 440 H 0.04 -0.02 0.11 -0.55 8.42 8.00 1dk4B1 LYS 440 HA 0.03 0.27 0.58 -0.75 4.32 4.44 1dk4B1 LYS 440 HB2 0.05 0.03 0.08 -0.04 1.87 1.98 1dk4B1 LYS 440 HB3 0.05 -0.67 0.19 -0.04 1.79 1.32 1dk4B1 LYS 440 HG2 0.02 0.01 0.02 -0.04 1.46 1.46 1dk4B1 LYS 440 HG3 0.03 0.34 0.06 -0.04 1.46 1.84 1dk4B1 LYS 440 HD2 0.03 0.20 -0.13 -0.04 1.69 1.75 1dk4B1 LYS 440 HD3 0.04 -0.18 -0.16 -0.04 1.68 1.33 1dk4B1 LYS 440 HE2 -0.03 -0.10 -0.05 -0.04 2.99 2.77 1dk4B1 LYS 440 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 1dk4B1 ASP 441 H 0.05 0.04 -0.03 -0.55 8.40 7.92 1dk4B1 ASP 441 HA 0.08 -0.06 0.34 -0.75 4.63 4.24 1dk4B1 ASP 441 HB2 0.05 -0.07 0.12 -0.04 2.71 2.77 1dk4B1 ASP 441 HB3 0.04 0.44 0.49 -0.04 2.70 3.63 1dk4B1 PHE 442 H 0.21 0.07 0.09 -0.55 8.34 8.15 1dk4B1 PHE 442 HA 0.02 -0.02 0.20 -0.75 4.62 4.07 1dk4B1 PHE 442 HB2 0.02 -0.14 0.09 -0.04 3.15 3.08 1dk4B1 PHE 442 HB3 0.02 0.05 0.06 -0.04 3.06 3.14 1dk4B1 PHE 442 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 1dk4B1 PHE 442 HE2 0.02 0.01 -0.15 -0.04 7.38 7.22 1dk4B1 PHE 442 HZ 0.01 0.12 -0.13 -0.04 7.32 7.29 1dk4B1 ASN 443 H -0.79 0.17 0.10 -0.55 8.53 7.46 1dk4B1 ASN 443 HA -0.24 0.20 0.73 -0.75 4.76 4.70 1dk4B1 ASN 443 HB2 -0.15 0.19 0.01 -0.04 2.88 2.89 1dk4B1 ASN 443 HB3 -0.23 -0.06 0.01 -0.04 2.79 2.47 1dk4B1 ASN 443 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.99 1dk4B1 ASN 443 HD22 -0.06 0.11 0.03 -0.04 7.74 7.78 1dk4B1 PRO 444 HA -0.05 0.07 0.30 -0.51 4.44 4.24 1dk4B1 PRO 444 HB2 0.07 0.08 -0.01 -0.04 2.28 2.38 1dk4B1 PRO 444 HB3 0.25 0.01 0.07 -0.04 2.02 2.30 1dk4B1 PRO 444 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1dk4B1 PRO 444 HG3 0.07 0.07 0.06 -0.04 2.03 2.18 1dk4B1 PRO 444 HD2 -0.09 0.11 0.21 -0.04 3.68 3.88 1dk4B1 PRO 444 HD3 0.02 0.18 0.09 -0.04 3.65 3.91 1dk4B1 ASN 445 H -0.12 -0.00 -0.25 -0.55 8.53 7.61 1dk4B1 ASN 445 HA -0.03 0.27 0.83 -0.75 4.76 5.07 1dk4B1 ASN 445 HB2 -0.04 -0.11 0.16 -0.04 2.88 2.84 1dk4B1 ASN 445 HB3 -0.02 0.07 0.03 -0.04 2.79 2.82 1dk4B1 ASN 445 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1dk4B1 ASN 445 HD22 -0.01 0.00 0.03 -0.04 7.74 7.71 1dk4B1 ASN 446 H -0.09 0.02 -0.00 -0.55 8.53 7.91 1dk4B1 ASN 446 HA -0.04 0.11 0.23 -0.75 4.76 4.31 1dk4B1 ASN 446 HB2 -0.05 -0.05 0.14 -0.04 2.88 2.87 1dk4B1 ASN 446 HB3 -0.08 0.01 0.14 -0.04 2.79 2.82 1dk4B1 ASN 446 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 1dk4B1 ASN 446 HD22 -0.03 0.00 0.07 -0.04 7.74 7.74 1dk4B1 ILE 447 H -0.06 0.83 0.03 -0.55 8.25 8.51 1dk4B1 ILE 447 HA -0.06 0.02 0.60 -0.75 4.18 3.99 1dk4B1 ILE 447 HB 0.01 0.09 0.31 -0.04 1.89 2.26 1dk4B1 ILE 447 HG12 0.15 -0.13 -0.05 -0.04 1.49 1.42 1dk4B1 ILE 447 HG13 -0.21 0.04 -0.05 -0.04 1.21 0.94 1dk4B1 ILE 447 HG23 0.08 -0.06 -0.13 -0.04 0.93 0.78 1dk4B1 ILE 447 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.73 1dk4B1 VAL 448 H 0.03 0.07 0.17 -0.55 8.24 7.96 1dk4B1 VAL 448 HA 0.03 0.34 1.15 -0.75 4.13 4.90 1dk4B1 VAL 448 HB 0.05 -0.01 0.30 -0.04 2.12 2.43 1dk4B1 VAL 448 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 1dk4B1 VAL 448 HG23 0.02 0.07 -0.20 -0.04 0.95 0.80 1dk4B1 ILE 449 H 0.07 0.14 -0.03 -0.55 8.25 7.88 1dk4B1 ILE 449 HA 0.09 0.10 0.83 -0.75 4.18 4.44 1dk4B1 ILE 449 HB 0.17 -0.04 -0.07 -0.04 1.89 1.91 1dk4B1 ILE 449 HG12 0.16 0.02 -0.18 -0.04 1.49 1.45 1dk4B1 ILE 449 HG13 0.22 0.03 -0.60 -0.04 1.21 0.83 1dk4B1 ILE 449 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.87 1dk4B1 ILE 449 HD13 0.22 -0.02 -0.15 -0.04 0.88 0.89 1dk4B1 SER 450 H 0.03 0.33 0.24 -0.55 8.46 8.51 1dk4B1 SER 450 HA -0.28 0.51 0.90 -0.75 4.49 4.87 1dk4B1 SER 450 HB2 -0.21 0.03 -0.05 -0.04 3.95 3.67 1dk4B1 SER 450 HB3 -0.03 0.04 0.14 -0.04 3.93 4.04 1dk4B1 TYR 451 H -0.84 0.31 0.26 -0.55 8.29 7.47 1dk4B1 TYR 451 HA -0.58 0.01 0.66 -0.75 4.56 3.89 1dk4B1 TYR 451 HB2 -1.29 -0.07 -0.02 -0.04 3.06 1.64 1dk4B1 TYR 451 HB3 -1.22 0.11 -0.19 -0.04 2.98 1.64 1dk4B1 TYR 451 HD2 -0.23 -0.02 -0.36 -0.04 7.15 6.50 1dk4B1 TYR 451 HE2 -0.09 0.04 -0.11 -0.04 6.85 6.65 1dk4B1 TYR 452 H -0.06 0.36 0.02 -0.55 8.29 8.06 1dk4B1 TYR 452 HA -0.05 0.23 0.78 -0.75 4.56 4.77 1dk4B1 TYR 452 HB2 -0.06 -0.10 0.39 -0.04 3.06 3.25 1dk4B1 TYR 452 HB3 -0.05 0.04 0.16 -0.04 2.98 3.09 1dk4B1 TYR 452 HD2 0.00 0.27 0.02 -0.04 7.15 7.40 1dk4B1 TYR 452 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 1dk4B1 PRO 453 HA 0.23 -0.11 0.59 -0.51 4.44 4.64 1dk4B1 PRO 453 HB2 0.15 0.18 0.01 -0.04 2.28 2.58 1dk4B1 PRO 453 HB3 0.33 -0.02 -0.03 -0.04 2.02 2.26 1dk4B1 PRO 453 HG2 0.16 0.12 -0.16 -0.04 2.03 2.11 1dk4B1 PRO 453 HG3 0.31 0.07 -0.09 -0.04 2.03 2.27 1dk4B1 PRO 453 HD2 0.10 0.15 0.07 -0.04 3.68 3.96 1dk4B1 PRO 453 HD3 0.26 0.16 -0.30 -0.04 3.65 3.72 1dk4B1 SER 454 H 0.10 0.09 0.10 -0.55 8.46 8.21 1dk4B1 SER 454 HA 0.05 0.19 0.67 -0.75 4.49 4.64 1dk4B1 SER 454 HB2 0.05 -0.01 0.04 -0.04 3.95 3.99 1dk4B1 SER 454 HB3 0.03 -0.08 0.00 -0.04 3.93 3.84 1dk4B1 LYS 455 H 0.02 0.15 0.12 -0.55 8.42 8.17 1dk4B1 LYS 455 HA 0.02 0.11 0.35 -0.75 4.32 4.05 1dk4B1 LYS 455 HB2 0.01 -0.03 0.18 -0.04 1.87 1.99 1dk4B1 LYS 455 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 1dk4B1 LYS 455 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1dk4B1 LYS 455 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1dk4B1 LYS 455 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1dk4B1 LYS 455 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1dk4B1 LYS 455 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1dk4B1 LYS 455 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1dk4B1 LYS 456 H 0.01 0.02 -0.12 -0.55 8.42 7.78 1dk4B1 LYS 456 HA 0.00 0.05 0.30 -0.75 4.32 3.92 1dk4B1 LYS 456 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1dk4B1 LYS 456 HB3 0.01 -0.11 0.02 -0.04 1.79 1.67 1dk4B1 LYS 456 HG2 -0.01 0.05 -0.14 -0.04 1.46 1.32 1dk4B1 LYS 456 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1dk4B1 LYS 456 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.59 1dk4B1 LYS 456 HD3 -0.01 0.08 0.00 -0.04 1.68 1.71 1dk4B1 LYS 456 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 1dk4B1 LYS 456 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 1dk4B1 ILE 457 H 0.02 0.05 -0.67 -0.55 8.25 7.11 1dk4B1 ILE 457 HA -0.00 0.03 0.26 -0.75 4.18 3.71 1dk4B1 ILE 457 HB 0.06 0.26 0.10 -0.04 1.89 2.27 1dk4B1 ILE 457 HG12 0.08 -0.58 0.22 -0.04 1.49 1.17 1dk4B1 ILE 457 HG13 0.13 -0.04 0.05 -0.04 1.21 1.31 1dk4B1 ILE 457 HG23 0.04 0.00 -0.23 -0.04 0.93 0.70 1dk4B1 ILE 457 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 1dk4B1 ASP 458 H -0.01 0.30 0.27 -0.55 8.40 8.40 1dk4B1 ASP 458 HA -0.00 0.03 0.55 -0.75 4.63 4.45 1dk4B1 ASP 458 HB2 -0.01 0.19 0.24 -0.04 2.71 3.08 1dk4B1 ASP 458 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.78 1dk4B1 LEU 459 H -0.00 0.10 0.25 -0.55 8.37 8.17 1dk4B1 LEU 459 HA -0.05 0.17 0.75 -0.75 4.35 4.47 1dk4B1 LEU 459 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 1dk4B1 LEU 459 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 1dk4B1 LEU 459 HG 0.02 0.33 -0.08 -0.04 1.64 1.87 1dk4B1 LEU 459 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1dk4B1 LEU 459 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1dk4B1 GLU 460 H -0.00 0.12 0.13 -0.55 8.60 8.30 1dk4B1 GLU 460 HA 0.00 0.13 0.42 -0.75 4.29 4.08 1dk4B1 GLU 460 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1dk4B1 GLU 460 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 1dk4B1 GLU 460 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1dk4B1 GLU 460 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1dk4B1 LYS 461 H -0.01 -0.01 -0.38 -0.55 8.42 7.46 1dk4B1 LYS 461 HA -0.01 0.11 0.32 -0.75 4.32 3.98 1dk4B1 LYS 461 HB2 -0.01 -0.06 0.01 -0.04 1.87 1.76 1dk4B1 LYS 461 HB3 -0.02 0.08 -0.08 -0.04 1.79 1.72 1dk4B1 LYS 461 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.33 1dk4B1 LYS 461 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1dk4B1 LYS 461 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 1dk4B1 LYS 461 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 1dk4B1 LYS 461 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1dk4B1 LYS 461 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1dk4B1 LEU 462 H -0.04 0.19 -0.34 -0.55 8.37 7.62 1dk4B1 LEU 462 HA -0.03 0.04 0.37 -0.75 4.35 3.97 1dk4B1 LEU 462 HB2 -0.09 0.09 0.10 -0.04 1.64 1.69 1dk4B1 LEU 462 HB3 -0.15 0.08 0.15 -0.04 1.64 1.68 1dk4B1 LEU 462 HG -0.26 0.02 -0.22 -0.04 1.64 1.14 1dk4B1 LEU 462 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 1dk4B1 LEU 462 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.42 1dk4B1 ARG 463 H -0.03 0.55 -0.11 -0.55 8.46 8.31 1dk4B1 ARG 463 HA 0.01 0.01 0.31 -0.75 4.34 3.92 1dk4B1 ARG 463 HB2 0.01 0.12 0.11 -0.04 1.90 2.09 1dk4B1 ARG 463 HB3 0.01 0.04 -0.04 -0.04 1.80 1.77 1dk4B1 ARG 463 HG2 0.04 0.05 0.04 -0.04 1.67 1.76 1dk4B1 ARG 463 HG3 0.08 -0.07 -0.01 -0.04 1.67 1.63 1dk4B1 ARG 463 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1dk4B1 ARG 463 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1dk4B1 ASN 464 H -0.00 0.23 -0.85 -0.55 8.53 7.36 1dk4B1 ASN 464 HA 0.01 0.04 0.51 -0.75 4.76 4.56 1dk4B1 ASN 464 HB2 -0.00 0.15 0.16 -0.04 2.88 3.15 1dk4B1 ASN 464 HB3 0.01 -0.05 -0.02 -0.04 2.79 2.68 1dk4B1 ASN 464 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 1dk4B1 ASN 464 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1dk4B1 LYS 465 H 0.01 0.43 -0.16 -0.55 8.42 8.15 1dk4B1 LYS 465 HA 0.03 0.18 0.91 -0.75 4.32 4.69 1dk4B1 LYS 465 HB2 0.05 -0.10 -0.01 -0.04 1.87 1.77 1dk4B1 LYS 465 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1dk4B1 LYS 465 HG2 0.01 0.02 0.09 -0.04 1.46 1.53 1dk4B1 LYS 465 HG3 0.01 -0.10 0.12 -0.04 1.46 1.45 1dk4B1 LYS 465 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1dk4B1 LYS 465 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 1dk4B1 LYS 465 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1dk4B1 LYS 465 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1dk4B1 VAL 466 H 0.03 0.29 0.11 -0.55 8.24 8.11 1dk4B1 VAL 466 HA 0.04 -0.04 0.55 -0.75 4.13 3.93 1dk4B1 VAL 466 HB 0.05 0.03 -0.03 -0.04 2.12 2.13 1dk4B1 VAL 466 HG13 0.07 0.02 -0.13 -0.04 0.97 0.88 1dk4B1 VAL 466 HG23 0.05 0.06 -0.05 -0.04 0.95 0.97 1dk4B1 LYS 467 H 0.01 0.13 0.42 -0.55 8.42 8.43 1dk4B1 LYS 467 HA 0.01 0.09 0.48 -0.75 4.32 4.14 1dk4B1 LYS 467 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 1dk4B1 LYS 467 HB3 -0.01 -0.02 0.37 -0.04 1.79 2.09 1dk4B1 LYS 467 HG2 -0.01 -0.15 -0.14 -0.04 1.46 1.12 1dk4B1 LYS 467 HG3 0.00 0.04 -0.38 -0.04 1.46 1.07 1dk4B1 LYS 467 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1dk4B1 LYS 467 HD3 -0.00 0.05 0.06 -0.04 1.68 1.75 1dk4B1 LYS 467 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.81 1dk4B1 LYS 467 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dk4B1 ARG 468 H 0.02 0.34 -0.01 -0.55 8.46 8.26 1dk4B1 ARG 468 HA 0.00 0.12 0.69 -0.75 4.34 4.40 1dk4B1 ARG 468 HB2 0.02 -0.03 -0.12 -0.04 1.90 1.73 1dk4B1 ARG 468 HB3 0.02 -0.03 -0.10 -0.04 1.80 1.64 1dk4B1 ARG 468 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 1dk4B1 ARG 468 HG3 0.01 0.21 -0.09 -0.04 1.67 1.76 1dk4B1 ARG 468 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 1dk4B1 ARG 468 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.11 1dk4B1 VAL 469 H -0.01 0.16 0.08 -0.55 8.24 7.92 1dk4B1 VAL 469 HA -0.02 0.43 1.11 -0.75 4.13 4.89 1dk4B1 VAL 469 HB -0.05 -0.03 0.04 -0.04 2.12 2.04 1dk4B1 VAL 469 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.63 1dk4B1 VAL 469 HG23 0.10 0.00 -0.11 -0.04 0.95 0.90 1dk4B1 ARG 470 H -0.21 0.56 0.36 -0.55 8.46 8.62 1dk4B1 ARG 470 HA -0.42 0.12 0.51 -0.75 4.34 3.79 1dk4B1 ARG 470 HB2 -0.32 0.02 -0.11 -0.04 1.90 1.44 1dk4B1 ARG 470 HB3 -1.33 -0.10 -0.01 -0.04 1.80 0.32 1dk4B1 ARG 470 HG2 -0.11 0.22 -0.55 -0.04 1.67 1.19 1dk4B1 ARG 470 HG3 0.04 0.03 -0.22 -0.04 1.67 1.48 1dk4B1 ARG 470 HD2 0.16 -0.07 -0.05 -0.04 3.22 3.22 1dk4B1 ARG 470 HD3 -0.13 0.01 0.04 -0.04 3.22 3.10 1dk4B1 ILE 471 H -0.82 0.25 -0.05 -0.55 8.25 7.08 1dk4B1 ILE 471 HA -0.57 -0.02 0.58 -0.75 4.18 3.41 1dk4B1 ILE 471 HB -0.46 0.05 0.06 -0.04 1.89 1.49 1dk4B1 ILE 471 HG12 -0.99 0.03 0.26 -0.04 1.49 0.75 1dk4B1 ILE 471 HG13 -0.70 0.41 0.07 -0.04 1.21 0.94 1dk4B1 ILE 471 HG23 -0.45 -0.01 0.02 -0.04 0.93 0.45 1dk4B1 ILE 471 HD13 -0.90 0.01 -0.02 -0.04 0.88 -0.08 1dk4B1 PHE 472 H -0.40 0.13 0.02 -0.55 8.34 7.54 1dk4B1 PHE 472 HA -0.37 0.22 0.28 -0.75 4.62 3.99 1dk4B1 PHE 472 HB2 -1.56 -0.09 -0.06 -0.04 3.15 1.40 1dk4B1 PHE 472 HB3 -2.31 0.09 0.04 -0.04 3.06 0.84 1dk4B1 PHE 472 HD2 -0.46 0.00 -0.08 -0.04 7.28 6.70 1dk4B1 PHE 472 HE2 -0.14 0.07 -0.09 -0.04 7.38 7.19 1dk4B1 PHE 472 HZ -0.06 0.10 -0.08 -0.04 7.32 7.23 1dk4B1 GLY 473 H 0.15 0.01 -0.31 -0.55 8.43 7.74 1dk4B1 GLY 473 HA2 0.18 0.01 0.25 -0.51 4.01 3.94 1dk4B1 GLY 473 HA3 0.14 0.19 0.47 -0.51 4.01 4.31 1dk4B1 ALA 474 H 0.21 0.04 -0.37 -0.55 8.40 7.73 1dk4B1 ALA 474 HA 0.15 0.03 0.37 -0.75 4.34 4.14 1dk4B1 ALA 474 HB3 0.35 0.07 -0.06 -0.04 1.41 1.73 1dk4B1 PHE 475 H 0.11 0.22 -0.07 -0.55 8.34 8.05 1dk4B1 PHE 475 HA 0.08 0.07 0.20 -0.75 4.62 4.22 1dk4B1 PHE 475 HB2 -0.27 0.03 0.01 -0.04 3.15 2.88 1dk4B1 PHE 475 HB3 -0.08 -0.03 -0.06 -0.04 3.06 2.85 1dk4B1 PHE 475 HD2 0.05 -0.02 -0.25 -0.04 7.28 7.01 1dk4B1 PHE 475 HE2 0.10 0.01 -0.41 -0.04 7.38 7.04 1dk4B1 PHE 475 HZ 0.11 0.04 -0.21 -0.04 7.32 7.22 1dk4B1 GLY 476 H 0.16 0.02 -0.39 -0.55 8.43 7.67 1dk4B1 GLY 476 HA2 0.04 0.12 0.33 -0.51 4.01 3.98 1dk4B1 GLY 476 HA3 0.06 0.09 0.27 -0.51 4.01 3.91 1dk4B1 LEU 477 H 0.06 0.12 -0.14 -0.55 8.37 7.86 1dk4B1 LEU 477 HA -0.12 0.03 0.24 -0.75 4.35 3.74 1dk4B1 LEU 477 HB2 -0.12 -0.01 -0.16 -0.04 1.64 1.32 1dk4B1 LEU 477 HB3 0.02 0.06 -0.09 -0.04 1.64 1.59 1dk4B1 LEU 477 HG -0.47 -0.01 -0.37 -0.04 1.64 0.75 1dk4B1 LEU 477 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 1dk4B1 LEU 477 HD23 -1.00 0.10 -0.14 -0.04 0.89 -0.19 1dk4B1 GLU 478 H 0.07 0.30 -0.71 -0.55 8.60 7.72 1dk4B1 GLU 478 HA 0.12 0.07 0.31 -0.75 4.29 4.04 1dk4B1 GLU 478 HB2 0.03 -0.04 -0.11 -0.04 2.09 1.93 1dk4B1 GLU 478 HB3 -0.00 0.04 -0.17 -0.04 1.99 1.82 1dk4B1 GLU 478 HG2 0.22 0.07 -0.10 -0.04 2.34 2.49 1dk4B1 GLU 478 HG3 0.29 0.05 -0.22 -0.04 2.34 2.42 1dk4B1 MET 479 H -0.19 0.63 -0.08 -0.55 8.47 8.28 1dk4B1 MET 479 HA -0.12 0.03 0.31 -0.75 4.52 3.98 1dk4B1 MET 479 HB2 -0.13 0.24 0.14 -0.04 2.15 2.35 1dk4B1 MET 479 HB3 -0.07 -0.01 -0.15 -0.04 2.03 1.75 1dk4B1 MET 479 HG2 -0.12 -0.02 -0.07 -0.04 2.63 2.39 1dk4B1 MET 479 HG3 -0.57 -0.01 -0.03 -0.04 2.56 1.91 1dk4B1 MET 479 HE3 0.10 0.04 -0.20 -0.04 2.10 1.99 1dk4B1 CYS 480 H -0.12 0.29 -0.32 -0.55 8.50 7.80 1dk4B1 CYS 480 HA -0.09 0.05 0.34 -0.75 4.58 4.12 1dk4B1 CYS 480 HB2 -0.54 0.16 0.01 -0.04 2.97 2.56 1dk4B1 CYS 480 HB3 -1.25 0.00 -0.05 -0.04 2.97 1.62 1dk4B1 TYR 481 H 0.20 0.40 -0.52 -0.55 8.29 7.81 1dk4B1 TYR 481 HA 0.02 0.02 0.43 -0.75 4.56 4.27 1dk4B1 TYR 481 HB2 0.06 0.23 0.17 -0.04 3.06 3.49 1dk4B1 TYR 481 HB3 0.07 -0.10 0.02 -0.04 2.98 2.93 1dk4B1 TYR 481 HD2 -0.07 0.13 -0.01 -0.04 7.15 7.16 1dk4B1 TYR 481 HE2 -0.23 -0.00 -0.06 -0.04 6.85 6.51 1dk4B1 VAL 482 H 0.08 0.42 -0.34 -0.55 8.24 7.85 1dk4B1 VAL 482 HA 0.08 0.12 0.58 -0.75 4.13 4.16 1dk4B1 VAL 482 HB 0.03 0.03 -0.16 -0.04 2.12 1.97 1dk4B1 VAL 482 HG13 0.07 0.00 -0.24 -0.04 0.97 0.76 1dk4B1 VAL 482 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.89 1dk4B1 ALA 483 H 0.02 0.11 -0.22 -0.55 8.40 7.76 1dk4B1 ALA 483 HA 0.02 0.05 0.29 -0.75 4.34 3.94 1dk4B1 ALA 483 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1dk4B1 LYS 484 H 0.09 0.43 -0.01 -0.55 8.42 8.38 1dk4B1 LYS 484 HA 0.01 -0.01 0.14 -0.75 4.32 3.70 1dk4B1 LYS 484 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1dk4B1 LYS 484 HB3 0.09 -0.06 0.03 -0.04 1.79 1.81 1dk4B1 LYS 484 HG2 -0.20 -0.04 -0.01 -0.04 1.46 1.17 1dk4B1 LYS 484 HG3 -0.05 -0.01 -0.21 -0.04 1.46 1.14 1dk4B1 LYS 484 HD2 -0.11 0.01 -0.13 -0.04 1.69 1.42 1dk4B1 LYS 484 HD3 -0.11 0.02 -0.08 -0.04 1.68 1.48 1dk4B1 LYS 484 HE2 -0.95 -0.04 -0.07 -0.04 2.99 1.89 1dk4B1 LYS 484 HE3 -0.45 -0.01 -0.05 -0.04 2.99 2.43 1dk4B1 GLY 485 H 0.03 0.03 -0.92 -0.55 8.43 7.02 1dk4B1 GLY 485 HA2 0.04 -0.03 0.08 -0.51 4.01 3.58 1dk4B1 GLY 485 HA3 0.02 0.28 0.64 -0.51 4.01 4.44 1dk4B1 THR 486 H 0.06 0.38 0.09 -0.55 8.28 8.26 1dk4B1 THR 486 HA 0.07 0.13 0.56 -0.75 4.39 4.40 1dk4B1 THR 486 HB 0.26 -0.07 0.00 -0.04 4.32 4.47 1dk4B1 THR 486 HG23 0.13 -0.01 -0.03 -0.04 1.22 1.27 1dk4B1 LEU 487 H 0.14 0.29 -0.05 -0.55 8.37 8.21 1dk4B1 LEU 487 HA 0.11 0.28 0.78 -0.75 4.35 4.77 1dk4B1 LEU 487 HB2 0.14 -0.06 -0.11 -0.04 1.64 1.57 1dk4B1 LEU 487 HB3 0.11 0.03 0.12 -0.04 1.64 1.87 1dk4B1 LEU 487 HG 0.28 -0.05 -0.13 -0.04 1.64 1.70 1dk4B1 LEU 487 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.00 1dk4B1 LEU 487 HD23 0.17 0.02 -0.12 -0.04 0.89 0.92 1dk4B1 ASP 488 H 0.08 0.35 0.14 -0.55 8.40 8.42 1dk4B1 ASP 488 HA 0.09 0.16 0.61 -0.75 4.63 4.73 1dk4B1 ASP 488 HB2 0.08 -0.10 0.01 -0.04 2.71 2.66 1dk4B1 ASP 488 HB3 0.12 -0.10 0.11 -0.04 2.70 2.79 1dk4B1 ALA 489 H 0.11 0.30 -0.12 -0.55 8.40 8.15 1dk4B1 ALA 489 HA 0.14 0.21 0.42 -0.75 4.34 4.35 1dk4B1 ALA 489 HB3 0.21 -0.00 0.06 -0.04 1.41 1.63 1dk4B1 VAL 490 H 0.29 0.20 0.13 -0.55 8.24 8.31 1dk4B1 VAL 490 HA 0.10 0.40 0.60 -0.75 4.13 4.47 1dk4B1 VAL 490 HB 0.06 0.19 0.09 -0.04 2.12 2.41 1dk4B1 VAL 490 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.69 1dk4B1 VAL 490 HG23 0.14 -0.04 -0.27 -0.04 0.95 0.74 1dk4B1 PHE 491 H -0.24 0.24 0.28 -0.55 8.34 8.07 1dk4B1 PHE 491 HA 0.41 0.35 1.14 -0.75 4.62 5.75 1dk4B1 PHE 491 HB2 0.12 -0.10 0.11 -0.04 3.15 3.24 1dk4B1 PHE 491 HB3 0.15 0.06 0.04 -0.04 3.06 3.26 1dk4B1 PHE 491 HD2 0.11 -0.10 -0.15 -0.04 7.28 7.10 1dk4B1 PHE 491 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 1dk4B1 PHE 491 HZ -0.23 0.07 -0.08 -0.04 7.32 7.03 1dk4B1 ASP 492 H 0.27 0.38 0.10 -0.55 8.40 8.60 1dk4B1 ASP 492 HA 0.14 0.55 0.72 -0.75 4.63 5.29 1dk4B1 ASP 492 HB2 -0.30 0.05 0.08 -0.04 2.71 2.50 1dk4B1 ASP 492 HB3 -0.56 0.01 0.03 -0.04 2.70 2.14 1dk4B1 VAL 493 H 0.20 0.33 0.21 -0.55 8.24 8.43 1dk4B1 VAL 493 HA 0.05 0.09 0.78 -0.75 4.13 4.30 1dk4B1 VAL 493 HB 0.04 0.06 0.20 -0.04 2.12 2.37 1dk4B1 VAL 493 HG13 0.15 0.01 -0.01 -0.04 0.97 1.08 1dk4B1 VAL 493 HG23 0.11 0.02 -0.03 -0.04 0.95 1.01 1dk4B1 ARG 494 H 0.05 0.14 -0.24 -0.55 8.46 7.86 1dk4B1 ARG 494 HA 0.01 0.18 0.70 -0.75 4.34 4.48 1dk4B1 ARG 494 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 1dk4B1 ARG 494 HB3 0.04 0.00 -0.18 -0.04 1.80 1.62 1dk4B1 ARG 494 HG2 0.07 0.15 -0.08 -0.04 1.67 1.77 1dk4B1 ARG 494 HG3 -0.01 -0.10 0.09 -0.04 1.67 1.61 1dk4B1 ARG 494 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 1dk4B1 ARG 494 HD3 0.06 0.26 -0.11 -0.04 3.22 3.39 1dk4B1 PRO 495 HA -0.06 0.14 -0.25 -0.51 4.44 3.76 1dk4B1 PRO 495 HB2 -0.03 0.08 0.16 -0.04 2.28 2.46 1dk4B1 PRO 495 HB3 -0.03 -0.03 -0.03 -0.04 2.02 1.89 1dk4B1 PRO 495 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 1dk4B1 PRO 495 HG3 -0.01 0.01 0.05 -0.04 2.03 2.03 1dk4B1 PRO 495 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 1dk4B1 PRO 495 HD3 -0.00 0.17 -0.23 -0.04 3.65 3.54 1dk4B1 LYS 496 H -0.11 -0.09 0.06 -0.55 8.42 7.73 1dk4B1 LYS 496 HA -0.06 0.21 0.94 -0.75 4.32 4.65 1dk4B1 LYS 496 HB2 -0.12 -0.10 0.07 -0.04 1.87 1.68 1dk4B1 LYS 496 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.65 1dk4B1 LYS 496 HG2 -0.04 0.09 -0.50 -0.04 1.46 0.97 1dk4B1 LYS 496 HG3 -0.05 0.07 -0.01 -0.04 1.46 1.42 1dk4B1 LYS 496 HD2 -0.05 -0.09 -0.01 -0.04 1.69 1.51 1dk4B1 LYS 496 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1dk4B1 LYS 496 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.84 1dk4B1 LYS 496 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1dk4B1 VAL 497 H -0.20 -0.01 0.11 -0.55 8.24 7.59 1dk4B1 VAL 497 HA -0.14 -0.07 0.45 -0.75 4.13 3.62 1dk4B1 VAL 497 HB -0.52 -0.04 0.08 -0.04 2.12 1.60 1dk4B1 VAL 497 HG13 -0.26 0.12 -0.17 -0.04 0.97 0.61 1dk4B1 VAL 497 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.63 1dk4B1 ARG 498 H -0.06 -0.07 0.17 -0.55 8.46 7.95 1dk4B1 ARG 498 HA -0.07 0.31 1.04 -0.75 4.34 4.87 1dk4B1 ARG 498 HB2 -0.03 -0.27 0.10 -0.04 1.90 1.66 1dk4B1 ARG 498 HB3 -0.03 0.39 0.21 -0.04 1.80 2.33 1dk4B1 ARG 498 HG2 -0.03 0.12 -0.19 -0.04 1.67 1.53 1dk4B1 ARG 498 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 1dk4B1 ARG 498 HD2 -0.01 0.08 0.08 -0.04 3.22 3.33 1dk4B1 ARG 498 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 1dk4B1 ALA 499 H -0.05 0.47 0.20 -0.55 8.40 8.48 1dk4B1 ALA 499 HA -0.29 0.08 0.43 -0.75 4.34 3.81 1dk4B1 ALA 499 HB3 0.00 0.14 0.22 -0.04 1.41 1.73 1dk4B1 VAL 500 H -0.02 0.33 0.02 -0.55 8.24 8.03 1dk4B1 VAL 500 HA 0.01 0.05 0.12 -0.75 4.13 3.56 1dk4B1 VAL 500 HB 0.03 -0.03 -0.04 -0.04 2.12 2.03 1dk4B1 VAL 500 HG13 0.03 0.06 -0.11 -0.04 0.97 0.92 1dk4B1 VAL 500 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1dk4B1 ASP 501 H -0.02 0.14 -0.60 -0.55 8.40 7.37 1dk4B1 ASP 501 HA 0.04 0.08 0.59 -0.75 4.63 4.58 1dk4B1 ASP 501 HB2 0.02 0.11 0.05 -0.04 2.71 2.84 1dk4B1 ASP 501 HB3 0.07 -0.11 0.02 -0.04 2.70 2.63 1dk4B1 ILE 502 H -0.07 0.56 -0.08 -0.55 8.25 8.11 1dk4B1 ILE 502 HA 0.03 0.14 0.75 -0.75 4.18 4.34 1dk4B1 ILE 502 HB 0.02 -0.02 0.02 -0.04 1.89 1.87 1dk4B1 ILE 502 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.19 1dk4B1 ILE 502 HG13 -0.23 0.28 0.07 -0.04 1.21 1.29 1dk4B1 ILE 502 HG23 0.31 -0.02 -0.25 -0.04 0.93 0.93 1dk4B1 ILE 502 HD13 -0.54 -0.02 -0.23 -0.04 0.88 0.05 1dk4B1 ALA 503 H -0.07 0.30 -0.19 -0.55 8.40 7.90 1dk4B1 ALA 503 HA -0.05 0.12 0.36 -0.75 4.34 4.02 1dk4B1 ALA 503 HB3 0.21 0.00 -0.07 -0.04 1.41 1.52 1dk4B1 SER 504 H -0.01 0.19 -0.13 -0.55 8.46 7.97 1dk4B1 SER 504 HA -0.14 -0.00 0.25 -0.75 4.49 3.84 1dk4B1 SER 504 HB2 -0.17 0.04 -0.53 -0.04 3.95 3.25 1dk4B1 SER 504 HB3 -0.10 -0.03 -0.12 -0.04 3.93 3.64 1dk4B1 SER 505 H -0.00 0.07 -0.66 -0.55 8.46 7.32 1dk4B1 SER 505 HA -0.05 0.17 0.45 -0.75 4.49 4.30 1dk4B1 SER 505 HB2 -0.02 0.03 -0.08 -0.04 3.95 3.84 1dk4B1 SER 505 HB3 -0.04 -0.03 -0.10 -0.04 3.93 3.71 1dk4B1 TYR 506 H 0.16 0.49 -0.28 -0.55 8.29 8.10 1dk4B1 TYR 506 HA 0.04 -0.02 0.37 -0.75 4.56 4.19 1dk4B1 TYR 506 HB2 -0.01 0.14 0.17 -0.04 3.06 3.32 1dk4B1 TYR 506 HB3 0.17 0.18 0.22 -0.04 2.98 3.51 1dk4B1 TYR 506 HD2 0.26 -0.04 -0.09 -0.04 7.15 7.23 1dk4B1 TYR 506 HE2 0.09 0.01 -0.08 -0.04 6.85 6.84 1dk4B1 ILE 507 H 0.13 0.31 -0.31 -0.55 8.25 7.83 1dk4B1 ILE 507 HA -0.18 0.04 0.23 -0.75 4.18 3.52 1dk4B1 ILE 507 HB -0.07 0.16 -0.08 -0.04 1.89 1.86 1dk4B1 ILE 507 HG12 0.24 -0.01 -0.10 -0.04 1.49 1.58 1dk4B1 ILE 507 HG13 0.41 0.04 -0.13 -0.04 1.21 1.49 1dk4B1 ILE 507 HG23 -0.10 -0.01 -0.32 -0.04 0.93 0.46 1dk4B1 ILE 507 HD13 -0.24 -0.03 -0.27 -0.04 0.88 0.30 1dk4B1 ILE 508 H -0.07 0.28 -0.77 -0.55 8.25 7.14 1dk4B1 ILE 508 HA -0.09 0.15 0.48 -0.75 4.18 3.97 1dk4B1 ILE 508 HB -0.04 0.07 -0.03 -0.04 1.89 1.84 1dk4B1 ILE 508 HG12 -0.12 -0.01 -0.32 -0.04 1.49 1.00 1dk4B1 ILE 508 HG13 -0.11 0.09 -0.17 -0.04 1.21 0.99 1dk4B1 ILE 508 HG23 -0.00 0.01 -0.34 -0.04 0.93 0.56 1dk4B1 ILE 508 HD13 0.01 0.04 -0.43 -0.04 0.88 0.47 1dk4B1 CYS 509 H -0.06 0.42 -0.06 -0.55 8.50 8.26 1dk4B1 CYS 509 HA -0.02 0.15 0.28 -0.75 4.58 4.23 1dk4B1 CYS 509 HB2 -0.00 0.03 -0.16 -0.04 2.97 2.79 1dk4B1 CYS 509 HB3 0.00 0.02 -0.12 -0.04 2.97 2.83 1dk4B1 LYS 510 H -0.16 0.38 -0.22 -0.55 8.42 7.87 1dk4B1 LYS 510 HA -0.09 0.15 0.42 -0.75 4.32 4.04 1dk4B1 LYS 510 HB2 -0.37 0.16 0.05 -0.04 1.87 1.67 1dk4B1 LYS 510 HB3 -0.17 -0.00 -0.06 -0.04 1.79 1.51 1dk4B1 LYS 510 HG2 -0.50 -0.00 -0.03 -0.04 1.46 0.89 1dk4B1 LYS 510 HG3 -0.34 -0.04 -0.04 -0.04 1.46 1.00 1dk4B1 LYS 510 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1dk4B1 LYS 510 HD3 -0.07 0.01 0.06 -0.04 1.68 1.64 1dk4B1 LYS 510 HE2 -0.01 0.36 0.07 -0.04 2.99 3.37 1dk4B1 LYS 510 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1dk4B1 GLU 511 H -0.10 0.30 -0.39 -0.55 8.60 7.86 1dk4B1 GLU 511 HA -0.05 -0.02 0.34 -0.75 4.29 3.82 1dk4B1 GLU 511 HB2 -0.07 0.48 0.21 -0.04 2.09 2.66 1dk4B1 GLU 511 HB3 -0.08 -0.00 0.07 -0.04 1.99 1.93 1dk4B1 GLU 511 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1dk4B1 GLU 511 HG3 -0.01 0.19 0.14 -0.04 2.34 2.62 1dk4B1 ALA 512 H -0.05 0.30 -0.82 -0.55 8.40 7.29 1dk4B1 ALA 512 HA -0.05 0.07 0.73 -0.75 4.34 4.33 1dk4B1 ALA 512 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.33 1dk4B1 GLY 513 H -0.02 0.31 0.23 -0.55 8.43 8.40 1dk4B1 GLY 513 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1dk4B1 GLY 513 HA3 0.00 0.10 0.57 -0.51 4.01 4.17 1dk4B1 ALA 514 H -0.00 0.53 -0.03 -0.55 8.40 8.36 1dk4B1 ALA 514 HA 0.03 0.21 0.63 -0.75 4.34 4.46 1dk4B1 ALA 514 HB3 0.03 -0.05 -0.12 -0.04 1.41 1.23 1dk4B1 LEU 515 H 0.05 0.49 0.24 -0.55 8.37 8.60 1dk4B1 LEU 515 HA 0.04 0.19 0.88 -0.75 4.35 4.71 1dk4B1 LEU 515 HB2 0.05 -0.07 -0.06 -0.04 1.64 1.51 1dk4B1 LEU 515 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1dk4B1 LEU 515 HG 0.04 0.07 -0.05 -0.04 1.64 1.66 1dk4B1 LEU 515 HD13 0.02 -0.06 -0.23 -0.04 0.93 0.62 1dk4B1 LEU 515 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1dk4B1 ILE 516 H 0.09 0.23 0.12 -0.55 8.25 8.14 1dk4B1 ILE 516 HA 0.13 0.48 1.02 -0.75 4.18 5.05 1dk4B1 ILE 516 HB 0.26 0.02 0.05 -0.04 1.89 2.18 1dk4B1 ILE 516 HG12 0.15 0.00 -0.10 -0.04 1.49 1.50 1dk4B1 ILE 516 HG13 0.11 0.01 -0.78 -0.04 1.21 0.50 1dk4B1 ILE 516 HG23 0.25 -0.04 -0.18 -0.04 0.93 0.92 1dk4B1 ILE 516 HD13 0.23 -0.02 -0.10 -0.04 0.88 0.95 1dk4B1 THR 517 H 0.11 0.32 0.21 -0.55 8.28 8.37 1dk4B1 THR 517 HA 0.06 0.09 0.56 -0.75 4.39 4.34 1dk4B1 THR 517 HB 0.06 -0.01 -0.02 -0.04 4.32 4.30 1dk4B1 THR 517 HG23 0.01 0.06 -0.41 -0.04 1.22 0.84 1dk4B1 ASP 518 H 0.03 0.78 0.17 -0.55 8.40 8.84 1dk4B1 ASP 518 HA 0.03 0.06 0.43 -0.75 4.63 4.41 1dk4B1 ASP 518 HB2 0.01 -0.12 0.14 -0.04 2.71 2.70 1dk4B1 ASP 518 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 1dk4B1 GLU 519 H 0.01 0.14 0.10 -0.55 8.60 8.30 1dk4B1 GLU 519 HA -0.02 0.09 0.14 -0.75 4.29 3.74 1dk4B1 GLU 519 HB2 -0.02 0.08 0.07 -0.04 2.09 2.17 1dk4B1 GLU 519 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.05 1dk4B1 GLU 519 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1dk4B1 GLU 519 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.36 1dk4B1 ASN 520 H -0.00 -0.02 -0.54 -0.55 8.53 7.41 1dk4B1 ASN 520 HA -0.02 0.26 0.53 -0.75 4.76 4.78 1dk4B1 ASN 520 HB2 -0.01 -0.06 0.05 -0.04 2.88 2.82 1dk4B1 ASN 520 HB3 -0.01 0.07 0.15 -0.04 2.79 2.96 1dk4B1 ASN 520 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1dk4B1 ASN 520 HD22 -0.01 0.09 -0.04 -0.04 7.74 7.74 1dk4B1 GLY 521 H -0.01 0.37 -0.61 -0.55 8.43 7.62 1dk4B1 GLY 521 HA2 -0.01 0.01 0.19 -0.51 4.01 3.70 1dk4B1 GLY 521 HA3 -0.01 0.10 0.35 -0.51 4.01 3.93 1dk4B1 ASP 522 H 0.00 -0.06 -0.71 -0.55 8.40 7.08 1dk4B1 ASP 522 HA 0.01 0.18 0.56 -0.75 4.63 4.62 1dk4B1 ASP 522 HB2 -0.00 -0.11 -0.07 -0.04 2.71 2.48 1dk4B1 ASP 522 HB3 0.00 0.06 -0.17 -0.04 2.70 2.55 1dk4B1 GLU 523 H 0.02 0.18 0.16 -0.55 8.60 8.40 1dk4B1 GLU 523 HA 0.05 0.19 0.48 -0.75 4.29 4.26 1dk4B1 GLU 523 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 1dk4B1 GLU 523 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1dk4B1 GLU 523 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1dk4B1 GLU 523 HG3 0.05 0.09 -0.20 -0.04 2.34 2.24 1dk4B1 LEU 524 H 0.07 0.25 0.34 -0.55 8.37 8.49 1dk4B1 LEU 524 HA 0.03 -0.07 0.36 -0.75 4.35 3.93 1dk4B1 LEU 524 HB2 0.10 -0.07 -0.32 -0.04 1.64 1.31 1dk4B1 LEU 524 HB3 0.11 0.03 -0.14 -0.04 1.64 1.60 1dk4B1 LEU 524 HG 0.05 -0.01 -0.11 -0.04 1.64 1.53 1dk4B1 LEU 524 HD13 0.07 0.01 -0.34 -0.04 0.93 0.62 1dk4B1 LEU 524 HD23 0.08 0.01 -0.20 -0.04 0.89 0.74 1dk4B1 LYS 525 H -0.00 0.11 0.06 -0.55 8.42 8.03 1dk4B1 LYS 525 HA -0.20 0.17 0.86 -0.75 4.32 4.40 1dk4B1 LYS 525 HB2 -0.08 -0.07 0.16 -0.04 1.87 1.84 1dk4B1 LYS 525 HB3 -0.14 0.04 0.05 -0.04 1.79 1.70 1dk4B1 LYS 525 HG2 -0.05 0.03 -0.13 -0.04 1.46 1.26 1dk4B1 LYS 525 HG3 -0.02 0.18 -0.27 -0.04 1.46 1.31 1dk4B1 LYS 525 HD2 -0.04 -0.09 -0.00 -0.04 1.69 1.52 1dk4B1 LYS 525 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1dk4B1 LYS 525 HE2 -0.01 0.26 -0.06 -0.04 2.99 3.15 1dk4B1 LYS 525 HE3 -0.02 -0.09 -0.05 -0.04 2.99 2.79 1dk4B1 PHE 526 H -0.56 0.14 -0.01 -0.55 8.34 7.37 1dk4B1 PHE 526 HA -0.11 0.14 0.69 -0.75 4.62 4.59 1dk4B1 PHE 526 HB2 -0.13 0.01 0.08 -0.04 3.15 3.07 1dk4B1 PHE 526 HB3 -0.15 -0.03 -0.07 -0.04 3.06 2.78 1dk4B1 PHE 526 HD2 -0.30 0.23 -0.19 -0.04 7.28 6.97 1dk4B1 PHE 526 HE2 -1.15 -0.02 -0.16 -0.04 7.38 6.01 1dk4B1 PHE 526 HZ -0.38 -0.04 -0.14 -0.04 7.32 6.72 1dk4B1 ASP 527 H 0.09 0.07 0.10 -0.55 8.40 8.12 1dk4B1 ASP 527 HA -0.12 0.24 0.73 -0.75 4.63 4.73 1dk4B1 ASP 527 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.69 1dk4B1 ASP 527 HB3 0.01 -0.03 -0.12 -0.04 2.70 2.52 1dk4B1 LEU 528 H -0.01 0.20 -0.01 -0.55 8.37 8.00 1dk4B1 LEU 528 HA 0.12 0.18 0.87 -0.75 4.35 4.76 1dk4B1 LEU 528 HB2 0.02 0.01 0.12 -0.04 1.64 1.76 1dk4B1 LEU 528 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.63 1dk4B1 LEU 528 HG -0.12 0.04 -0.14 -0.04 1.64 1.38 1dk4B1 LEU 528 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 1dk4B1 LEU 528 HD23 -0.12 0.02 -0.42 -0.04 0.89 0.33 1dk4B1 ASN 529 H 0.05 0.30 0.00 -0.55 8.53 8.34 1dk4B1 ASN 529 HA 0.03 0.18 0.73 -0.75 4.76 4.95 1dk4B1 ASN 529 HB2 0.02 -0.14 -0.03 -0.04 2.88 2.69 1dk4B1 ASN 529 HB3 0.02 0.09 -0.28 -0.04 2.79 2.58 1dk4B1 ASN 529 HD21 0.02 0.04 -0.15 -0.04 7.03 6.91 1dk4B1 ASN 529 HD22 0.03 -0.14 0.03 -0.04 7.74 7.62 1dk4B1 ALA 530 H 0.02 0.12 0.06 -0.55 8.40 8.05 1dk4B1 ALA 530 HA 0.02 0.00 0.56 -0.75 4.34 4.17 1dk4B1 ALA 530 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1dk4B1 THR 531 H 0.01 -0.01 -0.00 -0.55 8.28 7.73 1dk4B1 THR 531 HA -0.00 0.10 0.18 -0.75 4.39 3.92 1dk4B1 THR 531 HB 0.00 0.02 -0.03 -0.04 4.32 4.27 1dk4B1 THR 531 HG23 -0.00 -0.02 0.06 -0.04 1.22 1.22 1dk4B1 ASP 532 H -0.01 0.12 0.03 -0.55 8.40 7.99 1dk4B1 ASP 532 HA -0.01 0.01 0.35 -0.75 4.63 4.22 1dk4B1 ASP 532 HB2 0.00 0.19 -0.25 -0.04 2.71 2.61 1dk4B1 ASP 532 HB3 -0.00 -0.00 -0.07 -0.04 2.70 2.58 1dk4B1 ARG 533 H -0.02 0.13 0.04 -0.55 8.46 8.06 1dk4B1 ARG 533 HA -0.04 0.20 0.55 -0.75 4.34 4.29 1dk4B1 ARG 533 HB2 -0.03 -0.05 0.16 -0.04 1.90 1.94 1dk4B1 ARG 533 HB3 -0.04 0.17 -0.40 -0.04 1.80 1.49 1dk4B1 ARG 533 HG2 -0.02 -0.15 -0.30 -0.04 1.67 1.16 1dk4B1 ARG 533 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.62 1dk4B1 ARG 533 HD2 -0.04 -0.02 0.18 -0.04 3.22 3.31 1dk4B1 ARG 533 HD3 -0.04 0.41 0.01 -0.04 3.22 3.55 1dk4B1 LEU 534 H -0.06 0.45 0.13 -0.55 8.37 8.34 1dk4B1 LEU 534 HA -0.03 0.14 0.71 -0.75 4.35 4.43 1dk4B1 LEU 534 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.66 1dk4B1 LEU 534 HB3 -0.01 -0.08 -0.08 -0.04 1.64 1.43 1dk4B1 LEU 534 HG -0.07 0.13 -0.09 -0.04 1.64 1.57 1dk4B1 LEU 534 HD13 -0.03 0.16 -0.13 -0.04 0.93 0.88 1dk4B1 LEU 534 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 1dk4B1 ASN 535 H -0.02 0.03 0.17 -0.55 8.53 8.17 1dk4B1 ASN 535 HA -0.04 0.32 0.77 -0.75 4.76 5.06 1dk4B1 ASN 535 HB2 -0.00 -0.07 0.17 -0.04 2.88 2.94 1dk4B1 ASN 535 HB3 0.01 -0.08 0.18 -0.04 2.79 2.86 1dk4B1 ASN 535 HD21 0.01 0.39 0.19 -0.04 7.03 7.58 1dk4B1 ASN 535 HD22 0.02 -0.09 0.18 -0.04 7.74 7.80 1dk4B1 ILE 536 H 0.04 0.21 0.12 -0.55 8.25 8.07 1dk4B1 ILE 536 HA 0.08 0.04 0.26 -0.75 4.18 3.81 1dk4B1 ILE 536 HB 0.03 0.32 0.01 -0.04 1.89 2.21 1dk4B1 ILE 536 HG12 0.39 -0.03 -0.31 -0.04 1.49 1.50 1dk4B1 ILE 536 HG13 0.18 -0.14 -0.10 -0.04 1.21 1.11 1dk4B1 ILE 536 HG23 -0.12 -0.02 -0.28 -0.04 0.93 0.48 1dk4B1 ILE 536 HD13 0.13 0.00 -0.16 -0.04 0.88 0.81 1dk4B1 ILE 537 H 0.15 0.16 0.07 -0.55 8.25 8.08 1dk4B1 ILE 537 HA 0.28 0.14 0.90 -0.75 4.18 4.75 1dk4B1 ILE 537 HB 0.08 0.38 0.11 -0.04 1.89 2.42 1dk4B1 ILE 537 HG12 0.07 -0.05 -0.07 -0.04 1.49 1.40 1dk4B1 ILE 537 HG13 0.05 -0.07 -0.34 -0.04 1.21 0.80 1dk4B1 ILE 537 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.73 1dk4B1 ILE 537 HD13 -0.09 0.02 -0.15 -0.04 0.88 0.61 1dk4B1 VAL 538 H 0.27 0.50 0.15 -0.55 8.24 8.62 1dk4B1 VAL 538 HA 0.13 0.35 1.07 -0.75 4.13 4.92 1dk4B1 VAL 538 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1dk4B1 VAL 538 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 1dk4B1 VAL 538 HG23 0.12 -0.02 -0.14 -0.04 0.95 0.87 1dk4B1 ALA 539 H 0.09 0.72 0.24 -0.55 8.40 8.91 1dk4B1 ALA 539 HA 0.11 0.15 1.14 -0.75 4.34 4.99 1dk4B1 ALA 539 HB3 0.08 -0.04 -0.04 -0.04 1.41 1.37 1dk4B1 ASN 540 H 0.11 0.47 0.19 -0.55 8.53 8.75 1dk4B1 ASN 540 HA 0.08 0.12 0.47 -0.75 4.76 4.68 1dk4B1 ASN 540 HB2 0.13 0.48 0.35 -0.04 2.88 3.80 1dk4B1 ASN 540 HB3 0.17 -0.23 0.14 -0.04 2.79 2.83 1dk4B1 ASN 540 HD21 0.08 0.01 -0.23 -0.04 7.03 6.84 1dk4B1 ASN 540 HD22 0.17 -0.02 0.01 -0.04 7.74 7.85 1dk4B1 SER 541 H 0.08 0.02 -0.14 -0.55 8.46 7.87 1dk4B1 SER 541 HA 0.04 0.33 0.60 -0.75 4.49 4.70 1dk4B1 SER 541 HB2 0.03 0.08 0.20 -0.04 3.95 4.22 1dk4B1 SER 541 HB3 0.10 0.13 -0.37 -0.04 3.93 3.76 1dk4B1 LYS 542 H -0.04 0.14 0.19 -0.55 8.42 8.16 1dk4B1 LYS 542 HA -0.03 0.22 0.88 -0.75 4.32 4.63 1dk4B1 LYS 542 HB2 -0.02 0.09 0.03 -0.04 1.87 1.93 1dk4B1 LYS 542 HB3 -0.06 0.01 0.10 -0.04 1.79 1.80 1dk4B1 LYS 542 HG2 -0.04 0.05 -0.07 -0.04 1.46 1.36 1dk4B1 LYS 542 HG3 -0.05 -0.07 -0.03 -0.04 1.46 1.27 1dk4B1 LYS 542 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 1dk4B1 LYS 542 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.65 1dk4B1 LYS 542 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1dk4B1 LYS 542 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1dk4B1 GLU 543 H -0.19 0.11 0.14 -0.55 8.60 8.11 1dk4B1 GLU 543 HA -0.25 0.16 0.40 -0.75 4.29 3.84 1dk4B1 GLU 543 HB2 -1.23 -0.06 0.03 -0.04 2.09 0.80 1dk4B1 GLU 543 HB3 -0.77 0.12 0.03 -0.04 1.99 1.32 1dk4B1 GLU 543 HG2 -0.26 0.11 0.03 -0.04 2.34 2.18 1dk4B1 GLU 543 HG3 -0.20 0.04 0.06 -0.04 2.34 2.19 1dk4B1 MET 544 H -0.25 -0.04 -0.37 -0.55 8.47 7.27 1dk4B1 MET 544 HA 0.05 0.16 0.46 -0.75 4.52 4.44 1dk4B1 MET 544 HB2 0.28 0.04 0.03 -0.04 2.15 2.46 1dk4B1 MET 544 HB3 0.07 -0.18 -0.04 -0.04 2.03 1.85 1dk4B1 MET 544 HG2 0.15 0.12 0.11 -0.04 2.63 2.97 1dk4B1 MET 544 HG3 0.12 -0.04 -0.23 -0.04 2.56 2.36 1dk4B1 MET 544 HE3 0.17 -0.00 -0.06 -0.04 2.10 2.16 1dk4B1 LEU 545 H -0.01 0.15 -0.34 -0.55 8.37 7.62 1dk4B1 LEU 545 HA -0.01 -0.03 0.27 -0.75 4.35 3.83 1dk4B1 LEU 545 HB2 0.01 0.28 0.25 -0.04 1.64 2.13 1dk4B1 LEU 545 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.78 1dk4B1 LEU 545 HG -0.02 0.03 -0.17 -0.04 1.64 1.44 1dk4B1 LEU 545 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1dk4B1 LEU 545 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1dk4B1 ASP 546 H -0.07 0.96 -0.31 -0.55 8.40 8.42 1dk4B1 ASP 546 HA -0.05 0.01 0.34 -0.75 4.63 4.18 1dk4B1 ASP 546 HB2 -0.11 0.08 0.12 -0.04 2.71 2.76 1dk4B1 ASP 546 HB3 -0.07 0.01 -0.08 -0.04 2.70 2.52 1dk4B1 ILE 547 H -0.07 0.38 -0.17 -0.55 8.25 7.85 1dk4B1 ILE 547 HA -0.03 0.01 0.37 -0.75 4.18 3.78 1dk4B1 ILE 547 HB 0.01 0.21 0.33 -0.04 1.89 2.41 1dk4B1 ILE 547 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 1dk4B1 ILE 547 HG13 -0.04 0.17 0.15 -0.04 1.21 1.44 1dk4B1 ILE 547 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 1dk4B1 ILE 547 HD13 0.21 -0.04 -0.03 -0.04 0.88 0.97 1dk4B1 ILE 548 H -0.04 0.50 -0.08 -0.55 8.25 8.08 1dk4B1 ILE 548 HA -0.19 -0.03 0.32 -0.75 4.18 3.53 1dk4B1 ILE 548 HB -0.12 0.10 0.04 -0.04 1.89 1.87 1dk4B1 ILE 548 HG12 0.00 -0.08 -0.09 -0.04 1.49 1.28 1dk4B1 ILE 548 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.09 1dk4B1 ILE 548 HG23 -0.65 -0.02 -0.18 -0.04 0.93 0.05 1dk4B1 ILE 548 HD13 0.06 0.02 -0.24 -0.04 0.88 0.68 1dk4B1 LEU 549 H -0.09 0.81 -0.22 -0.55 8.37 8.33 1dk4B1 LEU 549 HA -0.11 -0.06 0.25 -0.75 4.35 3.68 1dk4B1 LEU 549 HB2 -0.06 0.27 0.17 -0.04 1.64 1.98 1dk4B1 LEU 549 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1dk4B1 LEU 549 HG -0.06 -0.07 -0.01 -0.04 1.64 1.46 1dk4B1 LEU 549 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.73 1dk4B1 LEU 549 HD23 -0.04 -0.11 0.03 -0.04 0.89 0.73 1dk4B1 ASP 550 H -0.08 0.42 -0.58 -0.55 8.40 7.61 1dk4B1 ASP 550 HA -0.05 0.15 0.91 -0.75 4.63 4.89 1dk4B1 ASP 550 HB2 -0.04 -0.06 -0.00 -0.04 2.71 2.57 1dk4B1 ASP 550 HB3 -0.04 0.19 0.08 -0.04 2.70 2.88 1dk4B1 LEU 551 H -0.08 0.39 0.10 -0.55 8.37 8.23 1dk4B1 LEU 551 HA -0.04 0.02 0.39 -0.75 4.35 3.96 1dk4B1 LEU 551 HB2 -0.09 -0.04 -0.01 -0.04 1.64 1.47 1dk4B1 LEU 551 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 1dk4B1 LEU 551 HG -0.11 0.25 0.30 -0.04 1.64 2.05 1dk4B1 LEU 551 HD13 -0.16 -0.06 0.01 -0.04 0.93 0.68 1dk4B1 LEU 551 HD23 -0.03 -0.06 -0.14 -0.04 0.89 0.62 1dk4B1 LEU 552 H -0.12 0.33 -0.18 -0.55 8.37 7.86 1dk4B1 LEU 552 HA -0.04 -0.04 0.20 -0.75 4.35 3.72 1dk4B1 LEU 552 HB2 -0.06 -0.13 0.01 -0.04 1.64 1.43 1dk4B1 LEU 552 HB3 -0.14 0.06 0.03 -0.04 1.64 1.55 1dk4B1 LEU 552 HG -0.04 -0.01 -0.03 -0.04 1.64 1.51 1dk4B1 LEU 552 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.82 1dk4B1 LEU 552 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.67