============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 2 0.900 -2.482 20.669 23.481 -99.200 -91.000 HIS 14 0.900 -10.631 14.917 30.450 -99.200 -91.000 PHE 15 1.000 -10.018 10.535 33.125 -99.200 -91.000 TYR 20 0.840 -1.446 21.189 38.647 -99.200 -91.000 PHE 29 1.000 4.468 24.813 64.648 -99.200 -91.000 HIS 39 0.900 2.041 24.050 49.350 -99.200 -91.000 PHE 46 1.000 -1.572 16.011 40.152 -99.200 -91.000 PHE 53 1.000 -0.142 6.645 44.014 -99.200 -91.000 HIS 58 0.900 -2.637 -1.134 48.752 -99.200 -91.000 PHE 74 1.000 10.535 24.547 48.807 -99.200 -91.000 PHE 81 1.000 5.937 33.279 46.061 -99.200 -91.000 HIS 89 0.900 -0.957 40.905 46.645 -99.200 -91.000 TYR 106 0.840 12.772 26.447 53.844 -99.200 -91.000 PHE 111 1.000 10.760 34.525 48.307 -99.200 -91.000 PHE 113 1.000 12.238 25.492 42.225 -99.200 -91.000 TYR 114 0.840 8.972 30.111 45.454 -99.200 -91.000 TYR 127 0.840 4.644 25.607 37.024 -99.200 -91.000 TYR 142 0.840 13.069 4.240 53.437 -99.200 -91.000 HIS 167 0.900 1.241 24.442 25.770 -99.200 -91.000 HIS 174 0.900 10.101 24.843 27.943 -99.200 -91.000 PHE 175 1.000 11.450 16.165 28.193 -99.200 -91.000 PHE 188 1.000 14.177 24.613 47.258 -99.200 -91.000 HIS 190 0.900 19.856 16.693 51.066 -99.200 -91.000 HIS 191 0.900 18.565 24.245 50.340 -99.200 -91.000 HIS 192 0.900 10.374 21.385 54.595 -99.200 -91.000 TRP 199 1.040 10.518 25.912 62.519 -99.200 -91.000 TRP6 199 1.020 9.136 27.681 63.353 -99.200 -91.000 HIS 204 0.900 7.966 25.934 67.830 -99.200 -91.000 PHE 206 1.000 6.826 20.218 63.202 -99.200 -91.000 TRP 214 1.040 6.531 17.767 55.774 -99.200 -91.000 TRP6 214 1.020 6.312 19.991 56.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oshA1 SER 245 HA -0.03 -0.01 0.07 -0.75 4.49 3.77 1oshA1 SER 245 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.89 1oshA1 SER 245 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 1oshA1 HIS 246 H -0.03 0.17 0.07 -0.55 8.41 8.07 1oshA1 HIS 246 HA -0.02 0.08 0.66 -0.75 4.63 4.60 1oshA1 HIS 246 HB2 -0.01 -0.00 0.17 -0.04 3.26 3.38 1oshA1 HIS 246 HB3 -0.04 -0.10 0.04 -0.04 3.20 3.06 1oshA1 HIS 246 HD2 0.02 0.00 0.02 -0.04 6.97 6.96 1oshA1 HIS 246 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 1oshA1 GLY 247 H 0.05 0.19 0.15 -0.55 8.43 8.28 1oshA1 GLY 247 HA2 0.02 0.13 0.32 -0.51 4.01 3.97 1oshA1 GLY 247 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 1oshA1 GLU 248 H 0.04 -0.01 -0.47 -0.55 8.60 7.61 1oshA1 GLU 248 HA -0.01 0.13 0.52 -0.75 4.29 4.18 1oshA1 GLU 248 HB2 -0.05 -0.02 -0.08 -0.04 2.09 1.89 1oshA1 GLU 248 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 1oshA1 GLU 248 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 1oshA1 GLU 248 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.23 1oshA1 LEU 249 H 0.04 0.33 -0.25 -0.55 8.37 7.95 1oshA1 LEU 249 HA -0.00 0.06 0.67 -0.75 4.35 4.32 1oshA1 LEU 249 HB2 0.05 0.16 0.02 -0.04 1.64 1.83 1oshA1 LEU 249 HB3 0.03 -0.13 -0.06 -0.04 1.64 1.45 1oshA1 LEU 249 HG 0.06 -0.06 -0.02 -0.04 1.64 1.58 1oshA1 LEU 249 HD13 0.10 0.00 -0.09 -0.04 0.93 0.90 1oshA1 LEU 249 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.75 1oshA1 THR 250 H 0.01 0.04 0.13 -0.55 8.28 7.92 1oshA1 THR 250 HA 0.01 0.22 0.41 -0.75 4.39 4.28 1oshA1 THR 250 HB 0.01 0.04 0.18 -0.04 4.32 4.50 1oshA1 THR 250 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 1oshA1 PRO 251 HA 0.01 0.15 0.48 -0.51 4.44 4.57 1oshA1 PRO 251 HB2 0.01 -0.02 0.10 -0.04 2.28 2.33 1oshA1 PRO 251 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1oshA1 PRO 251 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 1oshA1 PRO 251 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 1oshA1 PRO 251 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1oshA1 PRO 251 HD3 0.01 0.25 0.17 -0.04 3.65 4.03 1oshA1 ASP 252 H 0.02 0.13 -0.14 -0.55 8.40 7.87 1oshA1 ASP 252 HA 0.04 0.12 0.34 -0.75 4.63 4.38 1oshA1 ASP 252 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 1oshA1 ASP 252 HB3 0.03 0.06 -0.10 -0.04 2.70 2.65 1oshA1 GLN 253 H 0.03 0.05 -0.30 -0.55 8.47 7.70 1oshA1 GLN 253 HA 0.05 0.08 0.49 -0.75 4.36 4.22 1oshA1 GLN 253 HB2 0.02 0.04 0.10 -0.04 2.15 2.28 1oshA1 GLN 253 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 1oshA1 GLN 253 HG2 0.02 0.08 0.04 -0.04 2.40 2.51 1oshA1 GLN 253 HG3 0.02 -0.08 0.04 -0.04 2.39 2.32 1oshA1 GLN 253 HE21 -0.02 0.07 -0.07 -0.04 6.97 6.90 1oshA1 GLN 253 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 1oshA1 GLN 254 H 0.03 0.56 -0.23 -0.55 8.47 8.28 1oshA1 GLN 254 HA 0.05 0.02 0.44 -0.75 4.36 4.11 1oshA1 GLN 254 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 1oshA1 GLN 254 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 1oshA1 GLN 254 HG2 0.04 -0.07 0.01 -0.04 2.40 2.34 1oshA1 GLN 254 HG3 0.03 0.19 -0.17 -0.04 2.39 2.40 1oshA1 GLN 254 HE21 0.01 -0.10 -0.20 -0.04 6.97 6.64 1oshA1 GLN 254 HE22 0.03 0.37 -0.17 -0.04 7.69 7.88 1oshA1 THR 255 H 0.04 0.41 -0.23 -0.55 8.28 7.95 1oshA1 THR 255 HA -0.03 0.06 0.32 -0.75 4.39 3.99 1oshA1 THR 255 HB 0.12 -0.03 0.07 -0.04 4.32 4.44 1oshA1 THR 255 HG23 0.02 0.09 0.07 -0.04 1.22 1.36 1oshA1 LEU 256 H 0.09 0.40 -0.15 -0.55 8.37 8.16 1oshA1 LEU 256 HA 0.18 0.04 0.51 -0.75 4.35 4.33 1oshA1 LEU 256 HB2 0.08 0.13 0.21 -0.04 1.64 2.03 1oshA1 LEU 256 HB3 0.08 0.05 0.11 -0.04 1.64 1.84 1oshA1 LEU 256 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 1oshA1 LEU 256 HD13 0.09 0.01 0.06 -0.04 0.93 1.04 1oshA1 LEU 256 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1oshA1 LEU 257 H 0.09 0.69 -0.09 -0.55 8.37 8.52 1oshA1 LEU 257 HA 0.09 0.01 0.45 -0.75 4.35 4.15 1oshA1 LEU 257 HB2 0.09 -0.02 0.12 -0.04 1.64 1.79 1oshA1 LEU 257 HB3 0.09 0.14 0.19 -0.04 1.64 2.01 1oshA1 LEU 257 HG 0.09 0.01 -0.24 -0.04 1.64 1.45 1oshA1 LEU 257 HD13 0.09 -0.03 0.04 -0.04 0.93 0.99 1oshA1 LEU 257 HD23 0.19 -0.01 -0.01 -0.04 0.89 1.02 1oshA1 HIS 258 H 0.10 0.61 -0.09 -0.55 8.41 8.48 1oshA1 HIS 258 HA -0.06 -0.02 0.37 -0.75 4.63 4.17 1oshA1 HIS 258 HB2 -0.13 0.02 0.12 -0.04 3.26 3.23 1oshA1 HIS 258 HB3 -0.25 0.07 0.21 -0.04 3.20 3.19 1oshA1 HIS 258 HD2 -1.64 0.03 -0.19 -0.04 6.97 5.13 1oshA1 HIS 258 HE1 -0.12 -0.01 -0.02 -0.04 7.75 7.56 1oshA1 PHE 259 H 0.06 0.61 -0.11 -0.55 8.34 8.34 1oshA1 PHE 259 HA 0.01 -0.01 0.45 -0.75 4.62 4.32 1oshA1 PHE 259 HB2 0.09 0.10 0.21 -0.04 3.15 3.51 1oshA1 PHE 259 HB3 0.05 0.06 0.06 -0.04 3.06 3.19 1oshA1 PHE 259 HD2 0.09 0.03 0.04 -0.04 7.28 7.40 1oshA1 PHE 259 HE2 0.09 -0.03 -0.00 -0.04 7.38 7.39 1oshA1 PHE 259 HZ 0.06 -0.03 -0.00 -0.04 7.32 7.31 1oshA1 ILE 260 H 0.15 0.50 -0.20 -0.55 8.25 8.14 1oshA1 ILE 260 HA 0.19 0.08 0.39 -0.75 4.18 4.08 1oshA1 ILE 260 HB 0.12 0.04 0.19 -0.04 1.89 2.19 1oshA1 ILE 260 HG12 0.05 -0.01 0.05 -0.04 1.49 1.54 1oshA1 ILE 260 HG13 0.11 0.10 0.12 -0.04 1.21 1.49 1oshA1 ILE 260 HG23 0.28 -0.03 -0.19 -0.04 0.93 0.96 1oshA1 ILE 260 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.87 1oshA1 MET 261 H 0.05 0.65 -0.08 -0.55 8.47 8.53 1oshA1 MET 261 HA 0.14 -0.02 0.34 -0.75 4.52 4.22 1oshA1 MET 261 HB2 -0.05 0.10 0.10 -0.04 2.15 2.27 1oshA1 MET 261 HB3 0.03 -0.06 0.00 -0.04 2.03 1.96 1oshA1 MET 261 HG2 0.05 0.26 0.05 -0.04 2.63 2.95 1oshA1 MET 261 HG3 0.05 -0.08 -0.02 -0.04 2.56 2.46 1oshA1 MET 261 HE3 0.07 -0.02 -0.17 -0.04 2.10 1.94 1oshA1 ASP 262 H -0.12 0.62 -0.12 -0.55 8.40 8.23 1oshA1 ASP 262 HA -0.06 -0.04 0.37 -0.75 4.63 4.15 1oshA1 ASP 262 HB2 -0.38 0.04 0.13 -0.04 2.71 2.46 1oshA1 ASP 262 HB3 0.04 0.11 0.13 -0.04 2.70 2.93 1oshA1 SER 263 H 0.16 0.52 -0.20 -0.55 8.46 8.39 1oshA1 SER 263 HA 0.12 0.03 0.57 -0.75 4.49 4.46 1oshA1 SER 263 HB2 0.15 -0.03 0.11 -0.04 3.95 4.15 1oshA1 SER 263 HB3 0.33 0.10 0.16 -0.04 3.93 4.48 1oshA1 TYR 264 H 0.37 0.64 0.04 -0.55 8.29 8.79 1oshA1 TYR 264 HA -0.20 0.04 0.31 -0.75 4.56 3.96 1oshA1 TYR 264 HB2 0.02 0.10 0.08 -0.04 3.06 3.23 1oshA1 TYR 264 HB3 -0.03 -0.04 -0.00 -0.04 2.98 2.87 1oshA1 TYR 264 HD2 -0.79 0.01 -0.13 -0.04 7.15 6.21 1oshA1 TYR 264 HE2 -0.25 -0.03 -0.09 -0.04 6.85 6.43 1oshA1 ASN 265 H 0.11 0.69 -0.19 -0.55 8.53 8.59 1oshA1 ASN 265 HA -0.01 -0.07 0.36 -0.75 4.76 4.29 1oshA1 ASN 265 HB2 0.02 0.19 0.08 -0.04 2.88 3.13 1oshA1 ASN 265 HB3 -0.00 -0.09 0.03 -0.04 2.79 2.68 1oshA1 ASN 265 HD21 0.01 -0.12 -0.06 -0.04 7.03 6.83 1oshA1 ASN 265 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.61 1oshA1 LYS 266 H -0.03 0.42 -0.74 -0.55 8.42 7.52 1oshA1 LYS 266 HA -0.06 0.02 0.71 -0.75 4.32 4.23 1oshA1 LYS 266 HB2 -0.01 0.15 0.24 -0.04 1.87 2.21 1oshA1 LYS 266 HB3 -0.03 -0.12 0.08 -0.04 1.79 1.68 1oshA1 LYS 266 HG2 -0.01 -0.10 -0.02 -0.04 1.46 1.29 1oshA1 LYS 266 HG3 0.00 0.08 -0.03 -0.04 1.46 1.47 1oshA1 LYS 266 HD2 0.04 0.08 0.12 -0.04 1.69 1.89 1oshA1 LYS 266 HD3 0.01 -0.11 0.03 -0.04 1.68 1.57 1oshA1 LYS 266 HE2 0.02 -0.10 -0.01 -0.04 2.99 2.86 1oshA1 LYS 266 HE3 0.04 0.33 0.01 -0.04 2.99 3.32 1oshA1 GLN 267 H -0.14 0.36 0.06 -0.55 8.47 8.21 1oshA1 GLN 267 HA -0.17 0.08 0.69 -0.75 4.36 4.21 1oshA1 GLN 267 HB2 -0.47 0.32 -0.21 -0.04 2.15 1.75 1oshA1 GLN 267 HB3 -0.33 -0.08 -0.10 -0.04 2.02 1.47 1oshA1 GLN 267 HG2 -0.23 -0.09 -0.00 -0.04 2.40 2.03 1oshA1 GLN 267 HG3 -0.25 0.03 0.11 -0.04 2.39 2.25 1oshA1 GLN 267 HE21 -0.60 -0.07 -0.06 -0.04 6.97 6.20 1oshA1 GLN 267 HE22 -0.49 0.08 -0.03 -0.04 7.69 7.20 1oshA1 ARG 268 H -0.15 0.20 0.14 -0.55 8.46 8.10 1oshA1 ARG 268 HA -0.12 0.13 0.92 -0.75 4.34 4.52 1oshA1 ARG 268 HB2 -0.10 0.09 -0.16 -0.04 1.90 1.69 1oshA1 ARG 268 HB3 -0.09 0.06 -0.22 -0.04 1.80 1.50 1oshA1 ARG 268 HG2 -0.10 0.01 -0.21 -0.04 1.67 1.33 1oshA1 ARG 268 HG3 -0.12 -0.01 0.13 -0.04 1.67 1.62 1oshA1 ARG 268 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1oshA1 ARG 268 HD3 -0.08 0.01 -0.10 -0.04 3.22 3.01 1oshA1 MET 269 H -0.11 0.22 0.16 -0.55 8.47 8.20 1oshA1 MET 269 HA -0.13 0.10 0.46 -0.75 4.52 4.20 1oshA1 MET 269 HB2 -0.14 0.01 -0.16 -0.04 2.15 1.83 1oshA1 MET 269 HB3 -0.11 0.01 0.11 -0.04 2.03 1.99 1oshA1 MET 269 HG2 -0.12 -0.02 0.03 -0.04 2.63 2.48 1oshA1 MET 269 HG3 -0.11 -0.04 0.11 -0.04 2.56 2.48 1oshA1 MET 269 HE3 -0.14 -0.01 0.03 -0.04 2.10 1.93 1oshA1 PRO 270 HA -0.07 0.14 0.15 -0.51 4.44 4.15 1oshA1 PRO 270 HB2 -0.07 0.00 0.06 -0.04 2.28 2.23 1oshA1 PRO 270 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 1oshA1 PRO 270 HG2 -0.07 0.03 -0.16 -0.04 2.03 1.78 1oshA1 PRO 270 HG3 -0.08 0.26 -0.59 -0.04 2.03 1.58 1oshA1 PRO 270 HD2 -0.09 0.13 0.04 -0.04 3.68 3.71 1oshA1 PRO 270 HD3 -0.11 0.15 -0.18 -0.04 3.65 3.47 1oshA1 GLU 286 HA 0.06 0.00 0.27 -0.75 4.29 3.86 1oshA1 GLU 286 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 1oshA1 GLU 286 HB3 0.07 -0.01 0.08 -0.04 1.99 2.08 1oshA1 GLU 286 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 1oshA1 GLU 286 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.29 1oshA1 ASN 287 H 0.13 0.23 0.16 -0.55 8.53 8.51 1oshA1 ASN 287 HA 0.08 0.10 0.48 -0.75 4.76 4.67 1oshA1 ASN 287 HB2 0.18 0.03 0.18 -0.04 2.88 3.23 1oshA1 ASN 287 HB3 0.27 0.05 -0.11 -0.04 2.79 2.96 1oshA1 ASN 287 HD21 0.15 0.07 0.15 -0.04 7.03 7.35 1oshA1 ASN 287 HD22 0.23 0.21 0.22 -0.04 7.74 8.36 1oshA1 PHE 288 H 0.30 0.19 0.01 -0.55 8.34 8.28 1oshA1 PHE 288 HA -0.35 0.10 0.61 -0.75 4.62 4.22 1oshA1 PHE 288 HB2 0.16 0.07 0.11 -0.04 3.15 3.45 1oshA1 PHE 288 HB3 0.09 0.03 0.05 -0.04 3.06 3.19 1oshA1 PHE 288 HD2 -0.52 0.02 -0.08 -0.04 7.28 6.66 1oshA1 PHE 288 HE2 -0.53 0.17 -0.10 -0.04 7.38 6.88 1oshA1 PHE 288 HZ -1.05 -0.02 -0.49 -0.04 7.32 5.72 1oshA1 LEU 289 H 0.11 0.16 -0.42 -0.55 8.37 7.67 1oshA1 LEU 289 HA -0.14 0.05 0.42 -0.75 4.35 3.93 1oshA1 LEU 289 HB2 0.07 0.04 0.10 -0.04 1.64 1.81 1oshA1 LEU 289 HB3 -0.00 0.08 0.01 -0.04 1.64 1.69 1oshA1 LEU 289 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1oshA1 LEU 289 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1oshA1 LEU 289 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 1oshA1 ILE 290 H -0.02 0.58 -0.06 -0.55 8.25 8.20 1oshA1 ILE 290 HA -0.05 0.03 0.54 -0.75 4.18 3.94 1oshA1 ILE 290 HB -0.01 0.11 0.18 -0.04 1.89 2.13 1oshA1 ILE 290 HG12 0.01 0.37 0.18 -0.04 1.49 2.02 1oshA1 ILE 290 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 1oshA1 ILE 290 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 1oshA1 ILE 290 HD13 -0.01 -0.03 -1.43 -0.04 0.88 -0.63 1oshA1 LEU 291 H -0.13 0.59 -0.06 -0.55 8.37 8.22 1oshA1 LEU 291 HA -0.08 0.02 0.46 -0.75 4.35 3.99 1oshA1 LEU 291 HB2 -0.42 0.07 0.18 -0.04 1.64 1.43 1oshA1 LEU 291 HB3 -0.30 -0.04 -0.01 -0.04 1.64 1.25 1oshA1 LEU 291 HG -0.07 0.10 0.12 -0.04 1.64 1.75 1oshA1 LEU 291 HD13 -0.33 -0.02 -0.00 -0.04 0.93 0.54 1oshA1 LEU 291 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1oshA1 THR 292 H -0.42 0.59 -0.25 -0.55 8.28 7.65 1oshA1 THR 292 HA -0.34 -0.03 0.43 -0.75 4.39 3.70 1oshA1 THR 292 HB -0.35 0.11 0.22 -0.04 4.32 4.25 1oshA1 THR 292 HG23 -0.22 -0.03 -0.12 -0.04 1.22 0.81 1oshA1 GLU 293 H -0.16 0.59 -0.16 -0.55 8.60 8.32 1oshA1 GLU 293 HA -0.11 -0.02 0.43 -0.75 4.29 3.83 1oshA1 GLU 293 HB2 -0.09 0.09 0.18 -0.04 2.09 2.23 1oshA1 GLU 293 HB3 -0.08 0.12 0.18 -0.04 1.99 2.17 1oshA1 GLU 293 HG2 -0.08 -0.01 -0.10 -0.04 2.34 2.11 1oshA1 GLU 293 HG3 -0.08 -0.05 0.06 -0.04 2.34 2.23 1oshA1 MET 294 H -0.09 0.55 -0.11 -0.55 8.47 8.28 1oshA1 MET 294 HA -0.10 0.03 0.50 -0.75 4.52 4.19 1oshA1 MET 294 HB2 -0.00 0.11 0.19 -0.04 2.15 2.41 1oshA1 MET 294 HB3 0.02 -0.04 0.01 -0.04 2.03 1.98 1oshA1 MET 294 HG2 -0.04 -0.04 0.04 -0.04 2.63 2.54 1oshA1 MET 294 HG3 -0.04 0.12 0.09 -0.04 2.56 2.69 1oshA1 MET 294 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1oshA1 ALA 295 H -0.03 0.68 -0.03 -0.55 8.40 8.48 1oshA1 ALA 295 HA 0.20 0.02 0.44 -0.75 4.34 4.24 1oshA1 ALA 295 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 1oshA1 THR 296 H -0.14 0.66 -0.18 -0.55 8.28 8.07 1oshA1 THR 296 HA -0.16 -0.06 0.42 -0.75 4.39 3.83 1oshA1 THR 296 HB -0.12 0.18 0.21 -0.04 4.32 4.56 1oshA1 THR 296 HG23 -0.09 -0.02 -0.10 -0.04 1.22 0.97 1oshA1 ASN 297 H -0.11 0.58 -0.11 -0.55 8.53 8.34 1oshA1 ASN 297 HA -0.10 -0.02 0.43 -0.75 4.76 4.31 1oshA1 ASN 297 HB2 -0.14 -0.01 0.15 -0.04 2.88 2.83 1oshA1 ASN 297 HB3 -0.23 0.18 0.22 -0.04 2.79 2.91 1oshA1 ASN 297 HD21 -0.13 0.06 -0.07 -0.04 7.03 6.85 1oshA1 ASN 297 HD22 -0.11 -0.08 0.01 -0.04 7.74 7.52 1oshA1 HIS 298 H -0.06 0.44 -0.17 -0.55 8.41 8.08 1oshA1 HIS 298 HA -0.05 0.02 0.41 -0.75 4.63 4.26 1oshA1 HIS 298 HB2 0.00 0.09 0.21 -0.04 3.26 3.53 1oshA1 HIS 298 HB3 0.01 -0.04 -0.02 -0.04 3.20 3.11 1oshA1 HIS 298 HD2 -0.01 -0.04 -0.12 -0.04 6.97 6.76 1oshA1 HIS 298 HE1 -0.08 -0.05 -0.08 -0.04 7.75 7.49 1oshA1 VAL 299 H 0.00 0.63 -0.06 -0.55 8.24 8.27 1oshA1 VAL 299 HA 0.03 0.05 0.52 -0.75 4.13 3.98 1oshA1 VAL 299 HB -0.12 0.04 0.12 -0.04 2.12 2.12 1oshA1 VAL 299 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1oshA1 VAL 299 HG23 -0.14 0.01 -0.02 -0.04 0.95 0.76 1oshA1 GLN 300 H -0.05 0.70 -0.04 -0.55 8.47 8.54 1oshA1 GLN 300 HA -0.03 -0.03 0.41 -0.75 4.36 3.95 1oshA1 GLN 300 HB2 -0.05 0.11 0.14 -0.04 2.15 2.31 1oshA1 GLN 300 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 1oshA1 GLN 300 HG2 -0.07 0.40 0.13 -0.04 2.40 2.82 1oshA1 GLN 300 HG3 -0.06 -0.06 -0.02 -0.04 2.39 2.21 1oshA1 GLN 300 HE21 -0.05 -0.05 -0.01 -0.04 6.97 6.83 1oshA1 GLN 300 HE22 -0.05 0.00 -0.02 -0.04 7.69 7.57 1oshA1 VAL 301 H -0.03 0.62 -0.07 -0.55 8.24 8.21 1oshA1 VAL 301 HA -0.02 0.05 0.55 -0.75 4.13 3.95 1oshA1 VAL 301 HB -0.08 0.03 0.13 -0.04 2.12 2.15 1oshA1 VAL 301 HG13 -0.09 0.03 0.11 -0.04 0.97 0.98 1oshA1 VAL 301 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 1oshA1 LEU 302 H 0.04 0.47 -0.23 -0.55 8.37 8.10 1oshA1 LEU 302 HA 0.11 0.00 0.41 -0.75 4.35 4.12 1oshA1 LEU 302 HB2 0.08 0.04 0.13 -0.04 1.64 1.84 1oshA1 LEU 302 HB3 0.04 0.12 0.24 -0.04 1.64 2.00 1oshA1 LEU 302 HG 0.04 -0.03 -0.28 -0.04 1.64 1.33 1oshA1 LEU 302 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.95 1oshA1 LEU 302 HD23 0.08 0.03 0.01 -0.04 0.89 0.96 1oshA1 VAL 303 H 0.01 0.59 -0.04 -0.55 8.24 8.26 1oshA1 VAL 303 HA -0.03 -0.01 0.42 -0.75 4.13 3.75 1oshA1 VAL 303 HB -0.01 0.10 0.17 -0.04 2.12 2.34 1oshA1 VAL 303 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 1oshA1 VAL 303 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1oshA1 GLU 304 H 0.01 0.60 -0.14 -0.55 8.60 8.53 1oshA1 GLU 304 HA -0.01 -0.03 0.38 -0.75 4.29 3.88 1oshA1 GLU 304 HB2 0.02 0.10 0.16 -0.04 2.09 2.33 1oshA1 GLU 304 HB3 0.02 -0.02 0.03 -0.04 1.99 1.99 1oshA1 GLU 304 HG2 -0.01 0.21 0.10 -0.04 2.34 2.60 1oshA1 GLU 304 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1oshA1 PHE 305 H 0.16 0.59 -0.16 -0.55 8.34 8.37 1oshA1 PHE 305 HA -0.00 0.05 0.45 -0.75 4.62 4.36 1oshA1 PHE 305 HB2 0.01 0.09 0.07 -0.04 3.15 3.27 1oshA1 PHE 305 HB3 0.00 0.02 0.12 -0.04 3.06 3.17 1oshA1 PHE 305 HD2 0.08 0.02 -0.13 -0.04 7.28 7.21 1oshA1 PHE 305 HE2 0.13 0.02 -0.07 -0.04 7.38 7.43 1oshA1 PHE 305 HZ 0.06 0.00 -0.01 -0.04 7.32 7.33 1oshA1 THR 306 H -0.01 0.69 -0.03 -0.55 8.28 8.38 1oshA1 THR 306 HA -0.45 -0.03 0.39 -0.75 4.39 3.55 1oshA1 THR 306 HB -0.25 0.07 0.16 -0.04 4.32 4.27 1oshA1 THR 306 HG23 -0.87 -0.03 -0.10 -0.04 1.22 0.17 1oshA1 LYS 307 H -0.20 0.56 -0.23 -0.55 8.42 8.00 1oshA1 LYS 307 HA -0.23 -0.02 0.29 -0.75 4.32 3.60 1oshA1 LYS 307 HB2 -0.03 -0.10 0.06 -0.04 1.87 1.76 1oshA1 LYS 307 HB3 -0.08 0.01 0.08 -0.04 1.79 1.76 1oshA1 LYS 307 HG2 -0.06 0.34 0.06 -0.04 1.46 1.75 1oshA1 LYS 307 HG3 -0.03 -0.08 -0.16 -0.04 1.46 1.14 1oshA1 LYS 307 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.51 1oshA1 LYS 307 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1oshA1 LYS 307 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1oshA1 LYS 307 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 1oshA1 LYS 308 H -0.17 0.41 -0.46 -0.55 8.42 7.64 1oshA1 LYS 308 HA -0.06 0.06 0.72 -0.75 4.32 4.29 1oshA1 LYS 308 HB2 -0.07 0.15 0.09 -0.04 1.87 2.01 1oshA1 LYS 308 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 1oshA1 LYS 308 HG2 -0.02 0.17 0.03 -0.04 1.46 1.60 1oshA1 LYS 308 HG3 0.04 -0.03 0.04 -0.04 1.46 1.46 1oshA1 LYS 308 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1oshA1 LYS 308 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 1oshA1 LYS 308 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1oshA1 LYS 308 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1oshA1 LEU 309 H -0.29 0.43 -0.23 -0.55 8.37 7.73 1oshA1 LEU 309 HA -0.19 0.07 0.47 -0.75 4.35 3.94 1oshA1 LEU 309 HB2 -0.13 0.05 0.10 -0.04 1.64 1.63 1oshA1 LEU 309 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1oshA1 LEU 309 HG -0.29 -0.06 0.04 -0.04 1.64 1.28 1oshA1 LEU 309 HD13 -0.76 -0.03 -0.03 -0.04 0.93 0.07 1oshA1 LEU 309 HD23 -0.20 -0.01 0.01 -0.04 0.89 0.66 1oshA1 PRO 310 HA 0.01 -0.03 0.42 -0.51 4.44 4.33 1oshA1 PRO 310 HB2 0.05 -0.01 0.06 -0.04 2.28 2.34 1oshA1 PRO 310 HB3 0.07 0.02 0.15 -0.04 2.02 2.22 1oshA1 PRO 310 HG2 0.04 0.04 0.15 -0.04 2.03 2.22 1oshA1 PRO 310 HG3 0.07 0.02 0.13 -0.04 2.03 2.21 1oshA1 PRO 310 HD2 -0.03 0.07 0.24 -0.04 3.68 3.91 1oshA1 PRO 310 HD3 0.03 0.20 0.22 -0.04 3.65 4.06 1oshA1 GLY 311 H 0.02 0.11 0.18 -0.55 8.43 8.19 1oshA1 GLY 311 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1oshA1 GLY 311 HA3 0.03 0.18 0.58 -0.51 4.01 4.30 1oshA1 PHE 312 H 0.16 0.76 -0.30 -0.55 8.34 8.41 1oshA1 PHE 312 HA -0.01 0.00 0.18 -0.75 4.62 4.03 1oshA1 PHE 312 HB2 -0.05 0.05 0.03 -0.04 3.15 3.14 1oshA1 PHE 312 HB3 -0.04 0.10 0.05 -0.04 3.06 3.13 1oshA1 PHE 312 HD2 -0.02 0.00 -0.12 -0.04 7.28 7.10 1oshA1 PHE 312 HE2 -0.00 -0.02 -0.08 -0.04 7.38 7.24 1oshA1 PHE 312 HZ 0.01 0.09 0.01 -0.04 7.32 7.39 1oshA1 GLN 313 H 0.09 0.09 -0.23 -0.55 8.47 7.88 1oshA1 GLN 313 HA 0.04 0.12 0.37 -0.75 4.36 4.14 1oshA1 GLN 313 HB2 0.02 -0.05 -0.01 -0.04 2.15 2.08 1oshA1 GLN 313 HB3 0.03 -0.02 0.09 -0.04 2.02 2.09 1oshA1 GLN 313 HG2 0.08 0.03 0.06 -0.04 2.40 2.53 1oshA1 GLN 313 HG3 0.03 -0.01 0.03 -0.04 2.39 2.39 1oshA1 GLN 313 HE21 0.18 -0.10 0.00 -0.04 6.97 7.01 1oshA1 GLN 313 HE22 0.18 0.35 0.09 -0.04 7.69 8.27 1oshA1 THR 314 H -0.02 0.41 -0.46 -0.55 8.28 7.66 1oshA1 THR 314 HA -0.01 0.14 0.80 -0.75 4.39 4.57 1oshA1 THR 314 HB -0.02 -0.08 0.12 -0.04 4.32 4.30 1oshA1 THR 314 HG23 -0.00 -0.03 -0.02 -0.04 1.22 1.13 1oshA1 LEU 315 H -0.15 0.43 -0.24 -0.55 8.37 7.86 1oshA1 LEU 315 HA -0.08 0.01 0.60 -0.75 4.35 4.12 1oshA1 LEU 315 HB2 -0.41 0.16 0.03 -0.04 1.64 1.38 1oshA1 LEU 315 HB3 -0.19 -0.11 -0.05 -0.04 1.64 1.26 1oshA1 LEU 315 HG -0.21 0.13 -0.05 -0.04 1.64 1.47 1oshA1 LEU 315 HD13 -0.37 0.00 -0.09 -0.04 0.93 0.43 1oshA1 LEU 315 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.59 1oshA1 ASP 316 H -0.06 0.05 0.16 -0.55 8.40 8.01 1oshA1 ASP 316 HA -0.09 0.09 0.40 -0.75 4.63 4.28 1oshA1 ASP 316 HB2 -0.04 0.10 0.17 -0.04 2.71 2.90 1oshA1 ASP 316 HB3 -0.03 -0.07 0.18 -0.04 2.70 2.73 1oshA1 HIS 317 H -0.12 0.15 0.21 -0.55 8.41 8.10 1oshA1 HIS 317 HA -0.05 0.20 0.37 -0.75 4.63 4.39 1oshA1 HIS 317 HB2 -0.01 -0.06 0.14 -0.04 3.26 3.29 1oshA1 HIS 317 HB3 -0.01 0.04 0.04 -0.04 3.20 3.23 1oshA1 HIS 317 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.94 1oshA1 HIS 317 HE1 -0.02 0.11 0.01 -0.04 7.75 7.80 1oshA1 GLU 318 H 0.05 0.08 -0.03 -0.55 8.60 8.15 1oshA1 GLU 318 HA 0.04 0.15 0.58 -0.75 4.29 4.31 1oshA1 GLU 318 HB2 0.02 -0.07 0.07 -0.04 2.09 2.06 1oshA1 GLU 318 HB3 0.02 0.09 -0.00 -0.04 1.99 2.06 1oshA1 GLU 318 HG2 0.02 0.07 0.05 -0.04 2.34 2.43 1oshA1 GLU 318 HG3 0.03 -0.07 0.07 -0.04 2.34 2.32 1oshA1 ASP 319 H 0.01 0.05 -0.34 -0.55 8.40 7.57 1oshA1 ASP 319 HA 0.04 0.10 0.41 -0.75 4.63 4.42 1oshA1 ASP 319 HB2 -0.04 0.12 0.08 -0.04 2.71 2.84 1oshA1 ASP 319 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 1oshA1 GLN 320 H -0.03 0.42 -0.22 -0.55 8.47 8.09 1oshA1 GLN 320 HA -0.15 0.06 0.33 -0.75 4.36 3.84 1oshA1 GLN 320 HB2 -0.00 0.06 0.10 -0.04 2.15 2.27 1oshA1 GLN 320 HB3 0.13 -0.01 -0.06 -0.04 2.02 2.04 1oshA1 GLN 320 HG2 -1.08 0.04 -0.01 -0.04 2.40 1.30 1oshA1 GLN 320 HG3 -0.24 0.10 -0.18 -0.04 2.39 2.03 1oshA1 GLN 320 HE21 -0.04 -0.09 -0.02 -0.04 6.97 6.78 1oshA1 GLN 320 HE22 -0.32 0.50 0.06 -0.04 7.69 7.89 1oshA1 ILE 321 H 0.06 0.42 -0.17 -0.55 8.25 8.01 1oshA1 ILE 321 HA 0.10 0.04 0.50 -0.75 4.18 4.07 1oshA1 ILE 321 HB 0.04 0.09 0.15 -0.04 1.89 2.12 1oshA1 ILE 321 HG12 0.04 0.14 0.10 -0.04 1.49 1.73 1oshA1 ILE 321 HG13 0.03 -0.04 0.03 -0.04 1.21 1.19 1oshA1 ILE 321 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1oshA1 ILE 321 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 1oshA1 ALA 322 H 0.07 0.44 -0.21 -0.55 8.40 8.15 1oshA1 ALA 322 HA 0.09 0.01 0.44 -0.75 4.34 4.13 1oshA1 ALA 322 HB3 0.11 0.05 0.02 -0.04 1.41 1.55 1oshA1 LEU 323 H 0.12 0.47 -0.25 -0.55 8.37 8.16 1oshA1 LEU 323 HA 0.11 0.04 0.56 -0.75 4.35 4.30 1oshA1 LEU 323 HB2 0.27 0.07 0.16 -0.04 1.64 2.10 1oshA1 LEU 323 HB3 0.20 0.18 0.06 -0.04 1.64 2.04 1oshA1 LEU 323 HG 0.07 0.12 0.02 -0.04 1.64 1.81 1oshA1 LEU 323 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.87 1oshA1 LEU 323 HD23 0.08 -0.02 0.02 -0.04 0.89 0.94 1oshA1 LEU 324 H 0.17 0.46 -0.06 -0.55 8.37 8.39 1oshA1 LEU 324 HA 0.09 0.02 0.40 -0.75 4.35 4.10 1oshA1 LEU 324 HB2 0.13 0.04 0.13 -0.04 1.64 1.90 1oshA1 LEU 324 HB3 0.10 0.08 0.25 -0.04 1.64 2.02 1oshA1 LEU 324 HG 0.06 -0.02 -0.20 -0.04 1.64 1.44 1oshA1 LEU 324 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1oshA1 LEU 324 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1oshA1 LYS 325 H 0.09 0.62 0.00 -0.55 8.42 8.58 1oshA1 LYS 325 HA 0.11 0.03 0.52 -0.75 4.32 4.24 1oshA1 LYS 325 HB2 0.09 0.01 0.12 -0.04 1.87 2.05 1oshA1 LYS 325 HB3 0.10 0.05 0.06 -0.04 1.79 1.96 1oshA1 LYS 325 HG2 0.08 0.03 0.11 -0.04 1.46 1.64 1oshA1 LYS 325 HG3 0.07 -0.04 0.10 -0.04 1.46 1.54 1oshA1 LYS 325 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1oshA1 LYS 325 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1oshA1 LYS 325 HE2 0.03 0.32 0.01 -0.04 2.99 3.32 1oshA1 LYS 325 HE3 0.03 -0.12 -0.02 -0.04 2.99 2.84 1oshA1 GLY 326 H 0.10 0.48 -0.22 -0.55 8.43 8.24 1oshA1 GLY 326 HA2 0.07 -0.05 0.50 -0.51 4.01 4.02 1oshA1 GLY 326 HA3 0.08 0.09 0.40 -0.51 4.01 4.06 1oshA1 SER 327 H 0.09 0.42 -0.41 -0.55 8.46 8.01 1oshA1 SER 327 HA 0.06 0.08 0.76 -0.75 4.49 4.64 1oshA1 SER 327 HB2 0.08 -0.15 -0.03 -0.04 3.95 3.82 1oshA1 SER 327 HB3 0.08 0.17 0.10 -0.04 3.93 4.25 1oshA1 ALA 328 H 0.10 0.42 -0.12 -0.55 8.40 8.25 1oshA1 ALA 328 HA 0.10 0.01 0.32 -0.75 4.34 4.03 1oshA1 ALA 328 HB3 0.23 0.04 0.09 -0.04 1.41 1.73 1oshA1 VAL 329 H 0.02 0.24 -0.14 -0.55 8.24 7.82 1oshA1 VAL 329 HA -0.09 0.04 0.39 -0.75 4.13 3.72 1oshA1 VAL 329 HB -0.07 0.04 0.05 -0.04 2.12 2.11 1oshA1 VAL 329 HG13 0.01 0.02 -0.25 -0.04 0.97 0.72 1oshA1 VAL 329 HG23 -0.44 0.02 0.01 -0.04 0.95 0.49 1oshA1 GLU 330 H 0.03 0.20 -0.16 -0.55 8.60 8.13 1oshA1 GLU 330 HA 0.08 0.04 0.30 -0.75 4.29 3.95 1oshA1 GLU 330 HB2 0.05 0.15 0.09 -0.04 2.09 2.34 1oshA1 GLU 330 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 1oshA1 GLU 330 HG2 -0.00 0.03 -0.21 -0.04 2.34 2.11 1oshA1 GLU 330 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.23 1oshA1 ALA 331 H 0.06 0.72 -0.13 -0.55 8.40 8.50 1oshA1 ALA 331 HA 0.09 -0.00 0.37 -0.75 4.34 4.05 1oshA1 ALA 331 HB3 0.09 0.04 0.02 -0.04 1.41 1.51 1oshA1 MET 332 H -0.03 0.49 -0.20 -0.55 8.47 8.18 1oshA1 MET 332 HA -0.41 0.02 0.47 -0.75 4.52 3.86 1oshA1 MET 332 HB2 -0.18 0.05 0.11 -0.04 2.15 2.08 1oshA1 MET 332 HB3 -0.21 0.14 0.18 -0.04 2.03 2.11 1oshA1 MET 332 HG2 -0.76 -0.02 -0.26 -0.04 2.63 1.54 1oshA1 MET 332 HG3 -1.50 -0.05 0.04 -0.04 2.56 1.00 1oshA1 MET 332 HE3 -0.22 0.00 -0.04 -0.04 2.10 1.80 1oshA1 PHE 333 H 0.01 0.53 -0.13 -0.55 8.34 8.19 1oshA1 PHE 333 HA -0.13 0.01 0.56 -0.75 4.62 4.31 1oshA1 PHE 333 HB2 -0.34 0.13 0.15 -0.04 3.15 3.06 1oshA1 PHE 333 HB3 -0.60 -0.04 -0.02 -0.04 3.06 2.36 1oshA1 PHE 333 HD2 -0.62 0.14 0.01 -0.04 7.28 6.77 1oshA1 PHE 333 HE2 -0.42 -0.03 -0.02 -0.04 7.38 6.87 1oshA1 PHE 333 HZ -0.37 -0.02 -0.05 -0.04 7.32 6.84 1oshA1 LEU 334 H 0.12 0.61 -0.09 -0.55 8.37 8.46 1oshA1 LEU 334 HA 0.40 0.01 0.45 -0.75 4.35 4.45 1oshA1 LEU 334 HB2 0.18 0.22 0.14 -0.04 1.64 2.14 1oshA1 LEU 334 HB3 0.17 0.07 0.08 -0.04 1.64 1.92 1oshA1 LEU 334 HG 0.28 -0.03 -0.03 -0.04 1.64 1.82 1oshA1 LEU 334 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 1oshA1 LEU 334 HD23 0.35 -0.02 -0.09 -0.04 0.89 1.10 1oshA1 ARG 335 H 0.04 0.73 -0.10 -0.55 8.46 8.57 1oshA1 ARG 335 HA -0.00 0.03 0.44 -0.75 4.34 4.05 1oshA1 ARG 335 HB2 0.04 0.05 0.09 -0.04 1.90 2.03 1oshA1 ARG 335 HB3 0.03 0.08 0.14 -0.04 1.80 2.01 1oshA1 ARG 335 HG2 0.06 -0.05 -0.32 -0.04 1.67 1.33 1oshA1 ARG 335 HG3 -0.07 -0.03 -0.01 -0.04 1.67 1.51 1oshA1 ARG 335 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1oshA1 ARG 335 HD3 0.28 -0.00 -0.04 -0.04 3.22 3.42 1oshA1 SER 336 H -0.07 0.59 -0.16 -0.55 8.46 8.27 1oshA1 SER 336 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1oshA1 SER 336 HB2 -0.10 0.11 0.16 -0.04 3.95 4.07 1oshA1 SER 336 HB3 -0.13 -0.09 -0.01 -0.04 3.93 3.66 1oshA1 ALA 337 H 0.06 0.49 -0.37 -0.55 8.40 8.02 1oshA1 ALA 337 HA -0.49 -0.03 0.38 -0.75 4.34 3.44 1oshA1 ALA 337 HB3 0.21 0.04 0.06 -0.04 1.41 1.69 1oshA1 GLU 338 H -0.14 0.52 -0.20 -0.55 8.60 8.23 1oshA1 GLU 338 HA -0.50 0.02 0.40 -0.75 4.29 3.46 1oshA1 GLU 338 HB2 -1.33 0.02 0.06 -0.04 2.09 0.79 1oshA1 GLU 338 HB3 -0.36 0.14 0.11 -0.04 1.99 1.83 1oshA1 GLU 338 HG2 -0.34 -0.05 -0.20 -0.04 2.34 1.71 1oshA1 GLU 338 HG3 -0.98 -0.03 -0.04 -0.04 2.34 1.26 1oshA1 ILE 339 H -0.13 0.58 -0.17 -0.55 8.25 7.97 1oshA1 ILE 339 HA -0.13 -0.00 0.38 -0.75 4.18 3.67 1oshA1 ILE 339 HB -0.05 0.08 0.14 -0.04 1.89 2.02 1oshA1 ILE 339 HG12 -0.12 -0.05 -0.05 -0.04 1.49 1.23 1oshA1 ILE 339 HG13 -0.12 0.14 0.03 -0.04 1.21 1.22 1oshA1 ILE 339 HG23 -0.16 -0.03 -0.13 -0.04 0.93 0.58 1oshA1 ILE 339 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.62 1oshA1 PHE 340 H 0.03 0.68 -0.12 -0.55 8.34 8.39 1oshA1 PHE 340 HA -0.12 -0.03 0.45 -0.75 4.62 4.17 1oshA1 PHE 340 HB2 -0.58 0.14 0.14 -0.04 3.15 2.81 1oshA1 PHE 340 HB3 -0.16 -0.03 -0.09 -0.04 3.06 2.73 1oshA1 PHE 340 HD2 -0.19 0.13 0.02 -0.04 7.28 7.19 1oshA1 PHE 340 HE2 0.21 -0.02 -0.01 -0.04 7.38 7.51 1oshA1 PHE 340 HZ 0.19 -0.04 -0.05 -0.04 7.32 7.38 1oshA1 ASN 341 H -0.00 0.41 -0.21 -0.55 8.53 8.18 1oshA1 ASN 341 HA 0.05 0.09 0.71 -0.75 4.76 4.85 1oshA1 ASN 341 HB2 0.05 0.08 0.14 -0.04 2.88 3.11 1oshA1 ASN 341 HB3 0.06 -0.03 -0.03 -0.04 2.79 2.75 1oshA1 ASN 341 HD21 0.04 0.33 0.14 -0.04 7.03 7.49 1oshA1 ASN 341 HD22 0.04 0.34 0.08 -0.04 7.74 8.16 1oshA1 LYS 342 H -0.06 0.60 0.04 -0.55 8.42 8.44 1oshA1 LYS 342 HA -0.01 0.20 0.95 -0.75 4.32 4.70 1oshA1 LYS 342 HB2 -0.08 0.04 -0.00 -0.04 1.87 1.78 1oshA1 LYS 342 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 1oshA1 LYS 342 HG2 0.04 0.03 -0.14 -0.04 1.46 1.35 1oshA1 LYS 342 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.39 1oshA1 LYS 342 HD2 0.17 0.04 -0.10 -0.04 1.69 1.76 1oshA1 LYS 342 HD3 -0.12 -0.03 -0.06 -0.04 1.68 1.43 1oshA1 LYS 342 HE2 0.06 -0.17 -0.08 -0.04 2.99 2.75 1oshA1 LYS 342 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1oshA1 LYS 343 H -0.08 0.37 0.07 -0.55 8.42 8.22 1oshA1 LYS 343 HA -0.06 0.22 1.09 -0.75 4.32 4.83 1oshA1 LYS 343 HB2 -0.11 0.03 0.14 -0.04 1.87 1.89 1oshA1 LYS 343 HB3 -0.09 -0.06 0.03 -0.04 1.79 1.64 1oshA1 LYS 343 HG2 -0.08 0.00 -0.08 -0.04 1.46 1.27 1oshA1 LYS 343 HG3 -0.08 -0.04 -0.35 -0.04 1.46 0.94 1oshA1 LYS 343 HD2 -0.13 -0.04 -0.11 -0.04 1.69 1.38 1oshA1 LYS 343 HD3 -0.11 -0.03 -0.07 -0.04 1.68 1.43 1oshA1 LYS 343 HE2 -0.11 -0.02 -0.13 -0.04 2.99 2.68 1oshA1 LYS 343 HE3 -0.15 0.00 -0.13 -0.04 2.99 2.67 1oshA1 LEU 344 H -0.13 0.45 0.11 -0.55 8.37 8.26 1oshA1 LEU 344 HA -0.05 0.20 0.82 -0.75 4.35 4.56 1oshA1 LEU 344 HB2 -0.33 0.06 0.04 -0.04 1.64 1.37 1oshA1 LEU 344 HB3 -0.15 -0.01 -0.15 -0.04 1.64 1.29 1oshA1 LEU 344 HG -0.29 0.01 -0.14 -0.04 1.64 1.17 1oshA1 LEU 344 HD13 -0.38 -0.03 -0.12 -0.04 0.93 0.36 1oshA1 LEU 344 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.64 1oshA1 PRO 345 HA -0.07 0.12 0.38 -0.51 4.44 4.35 1oshA1 PRO 345 HB2 -0.47 -0.23 0.08 -0.04 2.28 1.62 1oshA1 PRO 345 HB3 -0.20 0.05 0.13 -0.04 2.02 1.95 1oshA1 PRO 345 HG2 -0.13 0.03 0.09 -0.04 2.03 1.98 1oshA1 PRO 345 HG3 -0.05 0.13 0.10 -0.04 2.03 2.16 1oshA1 PRO 345 HD2 0.31 0.02 0.20 -0.04 3.68 4.16 1oshA1 PRO 345 HD3 0.06 0.34 0.29 -0.04 3.65 4.29 1oshA1 SER 346 H -0.04 0.21 0.21 -0.55 8.46 8.29 1oshA1 SER 346 HA 0.03 0.19 0.46 -0.75 4.49 4.42 1oshA1 SER 346 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1oshA1 SER 346 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1oshA1 GLY 347 H -0.11 0.09 -0.23 -0.55 8.43 7.64 1oshA1 GLY 347 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 1oshA1 GLY 347 HA3 -0.15 0.07 0.24 -0.51 4.01 3.66 1oshA1 HIS 348 H -0.16 0.44 -0.38 -0.55 8.41 7.76 1oshA1 HIS 348 HA -0.02 0.11 0.70 -0.75 4.63 4.67 1oshA1 HIS 348 HB2 -0.10 0.15 0.03 -0.04 3.26 3.30 1oshA1 HIS 348 HB3 -0.07 -0.03 0.09 -0.04 3.20 3.14 1oshA1 HIS 348 HD2 -0.02 0.02 -0.09 -0.04 6.97 6.83 1oshA1 HIS 348 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 1oshA1 SER 349 H 0.04 0.42 -0.30 -0.55 8.46 8.07 1oshA1 SER 349 HA 0.11 0.09 0.66 -0.75 4.49 4.60 1oshA1 SER 349 HB2 0.17 0.12 0.19 -0.04 3.95 4.38 1oshA1 SER 349 HB3 0.55 -0.05 -0.01 -0.04 3.93 4.37 1oshA1 ASP 350 H 0.08 0.47 0.01 -0.55 8.40 8.41 1oshA1 ASP 350 HA 0.01 0.06 0.46 -0.75 4.63 4.41 1oshA1 ASP 350 HB2 0.02 0.05 0.00 -0.04 2.71 2.75 1oshA1 ASP 350 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1oshA1 LEU 351 H 0.09 0.22 -0.54 -0.55 8.37 7.58 1oshA1 LEU 351 HA 0.06 0.06 0.45 -0.75 4.35 4.16 1oshA1 LEU 351 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 1oshA1 LEU 351 HB3 0.07 0.01 -0.05 -0.04 1.64 1.64 1oshA1 LEU 351 HG 0.06 -0.02 0.02 -0.04 1.64 1.65 1oshA1 LEU 351 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1oshA1 LEU 351 HD23 0.11 0.07 0.02 -0.04 0.89 1.05 1oshA1 LEU 352 H 0.15 0.39 -0.19 -0.55 8.37 8.17 1oshA1 LEU 352 HA 0.14 0.04 0.46 -0.75 4.35 4.24 1oshA1 LEU 352 HB2 0.18 0.20 0.25 -0.04 1.64 2.24 1oshA1 LEU 352 HB3 0.45 -0.01 -0.01 -0.04 1.64 2.04 1oshA1 LEU 352 HG 0.18 -0.04 0.02 -0.04 1.64 1.75 1oshA1 LEU 352 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 1oshA1 LEU 352 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1oshA1 GLU 353 H 0.19 0.52 -0.26 -0.55 8.60 8.50 1oshA1 GLU 353 HA 0.23 0.02 0.41 -0.75 4.29 4.19 1oshA1 GLU 353 HB2 -0.80 0.06 0.07 -0.04 2.09 1.38 1oshA1 GLU 353 HB3 -0.19 0.10 0.08 -0.04 1.99 1.93 1oshA1 GLU 353 HG2 -0.22 -0.00 -0.27 -0.04 2.34 1.81 1oshA1 GLU 353 HG3 -0.62 -0.06 -0.01 -0.04 2.34 1.62 1oshA1 GLU 354 H 0.04 0.42 -0.26 -0.55 8.60 8.26 1oshA1 GLU 354 HA 0.02 0.01 0.43 -0.75 4.29 4.00 1oshA1 GLU 354 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1oshA1 GLU 354 HB3 0.04 0.15 0.21 -0.04 1.99 2.34 1oshA1 GLU 354 HG2 0.04 0.04 -0.26 -0.04 2.34 2.12 1oshA1 GLU 354 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 1oshA1 ARG 355 H 0.09 0.43 -0.30 -0.55 8.46 8.13 1oshA1 ARG 355 HA 0.08 0.02 0.25 -0.75 4.34 3.94 1oshA1 ARG 355 HB2 0.08 0.06 0.09 -0.04 1.90 2.08 1oshA1 ARG 355 HB3 0.12 0.12 0.17 -0.04 1.80 2.17 1oshA1 ARG 355 HG2 0.07 -0.03 -0.05 -0.04 1.67 1.62 1oshA1 ARG 355 HG3 0.09 -0.02 -0.24 -0.04 1.67 1.47 1oshA1 ARG 355 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 1oshA1 ARG 355 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1oshA1 ILE 356 H 0.17 0.57 -0.10 -0.55 8.25 8.35 1oshA1 ILE 356 HA 0.16 0.04 0.45 -0.75 4.18 4.07 1oshA1 ILE 356 HB 0.24 0.06 0.08 -0.04 1.89 2.22 1oshA1 ILE 356 HG12 0.24 -0.05 -0.02 -0.04 1.49 1.62 1oshA1 ILE 356 HG13 0.20 -0.02 0.05 -0.04 1.21 1.39 1oshA1 ILE 356 HG23 0.32 0.01 -0.04 -0.04 0.93 1.17 1oshA1 ILE 356 HD13 0.30 -0.01 -0.05 -0.04 0.88 1.08 1oshA1 ARG 357 H 0.11 0.50 -0.31 -0.55 8.46 8.22 1oshA1 ARG 357 HA 0.12 0.09 0.55 -0.75 4.34 4.35 1oshA1 ARG 357 HB2 0.06 -0.07 0.11 -0.04 1.90 1.95 1oshA1 ARG 357 HB3 0.07 -0.11 0.07 -0.04 1.80 1.79 1oshA1 ARG 357 HG2 0.05 0.62 0.30 -0.04 1.67 2.60 1oshA1 ARG 357 HG3 0.04 0.10 0.06 -0.04 1.67 1.83 1oshA1 ARG 357 HD2 -0.02 -0.04 -0.12 -0.04 3.22 3.00 1oshA1 ARG 357 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1oshA1 ASN 358 H 0.09 0.41 -0.49 -0.55 8.53 7.99 1oshA1 ASN 358 HA 0.06 0.19 1.04 -0.75 4.76 5.30 1oshA1 ASN 358 HB2 0.06 -0.01 0.21 -0.04 2.88 3.10 1oshA1 ASN 358 HB3 0.05 -0.06 0.14 -0.04 2.79 2.88 1oshA1 ASN 358 HD21 0.04 -0.08 -0.09 -0.04 7.03 6.85 1oshA1 ASN 358 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.68 1oshA1 SER 359 H 0.13 0.34 -0.35 -0.55 8.46 8.04 1oshA1 SER 359 HA 0.15 0.15 0.87 -0.75 4.49 4.91 1oshA1 SER 359 HB2 0.20 -0.09 0.14 -0.04 3.95 4.16 1oshA1 SER 359 HB3 0.16 0.13 0.14 -0.04 3.93 4.32 1oshA1 GLY 360 H 0.11 0.18 -0.10 -0.55 8.43 8.07 1oshA1 GLY 360 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 1oshA1 GLY 360 HA3 -0.02 0.17 0.78 -0.51 4.01 4.43 1oshA1 ILE 361 H 0.26 0.06 -0.33 -0.55 8.25 7.70 1oshA1 ILE 361 HA 0.20 0.03 0.44 -0.75 4.18 4.09 1oshA1 ILE 361 HB 0.23 0.10 0.07 -0.04 1.89 2.25 1oshA1 ILE 361 HG12 0.50 0.02 -0.00 -0.04 1.49 1.97 1oshA1 ILE 361 HG13 0.48 0.00 -0.04 -0.04 1.21 1.61 1oshA1 ILE 361 HG23 0.18 0.01 -0.04 -0.04 0.93 1.03 1oshA1 ILE 361 HD13 0.09 -0.00 -0.01 -0.04 0.88 0.92 1oshA1 SER 362 H 0.09 0.08 0.24 -0.55 8.46 8.32 1oshA1 SER 362 HA 0.08 0.34 1.10 -0.75 4.49 5.26 1oshA1 SER 362 HB2 0.04 -0.08 0.16 -0.04 3.95 4.03 1oshA1 SER 362 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1oshA1 ASP 363 H 0.06 0.16 0.18 -0.55 8.40 8.25 1oshA1 ASP 363 HA 0.08 -0.00 0.49 -0.75 4.63 4.44 1oshA1 ASP 363 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 1oshA1 ASP 363 HB3 0.03 -0.05 0.16 -0.04 2.70 2.80 1oshA1 GLU 364 H 0.02 0.14 0.07 -0.55 8.60 8.29 1oshA1 GLU 364 HA -0.02 0.03 0.39 -0.75 4.29 3.94 1oshA1 GLU 364 HB2 0.04 -0.00 -0.39 -0.04 2.09 1.70 1oshA1 GLU 364 HB3 0.06 0.05 0.06 -0.04 1.99 2.12 1oshA1 GLU 364 HG2 0.02 0.01 0.07 -0.04 2.34 2.41 1oshA1 GLU 364 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1oshA1 TYR 365 H 0.18 0.86 -0.53 -0.55 8.29 8.24 1oshA1 TYR 365 HA -0.06 0.14 0.78 -0.75 4.56 4.66 1oshA1 TYR 365 HB2 0.09 -0.01 0.09 -0.04 3.06 3.18 1oshA1 TYR 365 HB3 0.11 0.11 0.14 -0.04 2.98 3.31 1oshA1 TYR 365 HD2 0.16 0.03 -0.15 -0.04 7.15 7.15 1oshA1 TYR 365 HE2 0.27 -0.01 -0.14 -0.04 6.85 6.93 1oshA1 ILE 366 H 0.24 0.58 0.16 -0.55 8.25 8.68 1oshA1 ILE 366 HA 0.17 0.08 0.35 -0.75 4.18 4.02 1oshA1 ILE 366 HB 0.16 -0.07 0.03 -0.04 1.89 1.97 1oshA1 ILE 366 HG12 0.32 -0.02 -0.10 -0.04 1.49 1.65 1oshA1 ILE 366 HG13 0.35 0.00 -0.05 -0.04 1.21 1.46 1oshA1 ILE 366 HG23 0.28 0.01 -0.16 -0.04 0.93 1.02 1oshA1 ILE 366 HD13 0.18 0.02 -0.31 -0.04 0.88 0.73 1oshA1 THR 367 H 0.06 -0.01 -0.18 -0.55 8.28 7.60 1oshA1 THR 367 HA 0.09 0.08 0.38 -0.75 4.39 4.19 1oshA1 THR 367 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 1oshA1 THR 367 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 1oshA1 PRO 368 HA -0.04 0.04 0.43 -0.51 4.44 4.36 1oshA1 PRO 368 HB2 -0.49 0.09 -0.08 -0.04 2.28 1.76 1oshA1 PRO 368 HB3 -0.36 0.01 0.03 -0.04 2.02 1.66 1oshA1 PRO 368 HG2 -0.87 0.28 0.07 -0.04 2.03 1.47 1oshA1 PRO 368 HG3 -0.30 -0.04 0.00 -0.04 2.03 1.65 1oshA1 PRO 368 HD2 -0.16 0.23 -0.72 -0.04 3.68 2.98 1oshA1 PRO 368 HD3 -0.10 -0.14 -0.21 -0.04 3.65 3.17 1oshA1 MET 369 H -0.07 0.47 -0.35 -0.55 8.47 7.97 1oshA1 MET 369 HA -0.30 0.02 0.41 -0.75 4.52 3.90 1oshA1 MET 369 HB2 -0.26 0.08 0.08 -0.04 2.15 2.00 1oshA1 MET 369 HB3 -0.16 0.22 0.22 -0.04 2.03 2.26 1oshA1 MET 369 HG2 -1.48 -0.03 -0.37 -0.04 2.63 0.71 1oshA1 MET 369 HG3 -0.61 -0.02 -0.04 -0.04 2.56 1.85 1oshA1 MET 369 HE3 -0.05 0.00 -0.07 -0.04 2.10 1.95 1oshA1 PHE 370 H 0.08 0.56 -0.02 -0.55 8.34 8.41 1oshA1 PHE 370 HA -0.30 0.04 0.44 -0.75 4.62 4.05 1oshA1 PHE 370 HB2 -0.03 0.05 0.07 -0.04 3.15 3.20 1oshA1 PHE 370 HB3 0.01 -0.02 0.00 -0.04 3.06 3.01 1oshA1 PHE 370 HD2 0.04 0.10 0.00 -0.04 7.28 7.38 1oshA1 PHE 370 HE2 0.28 0.01 -0.04 -0.04 7.38 7.59 1oshA1 PHE 370 HZ 0.26 -0.01 -0.15 -0.04 7.32 7.38 1oshA1 SER 371 H 0.07 0.50 -0.25 -0.55 8.46 8.23 1oshA1 SER 371 HA 0.08 0.01 0.44 -0.75 4.49 4.27 1oshA1 SER 371 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 1oshA1 SER 371 HB3 0.07 0.08 0.13 -0.04 3.93 4.17 1oshA1 PHE 372 H 0.17 0.68 -0.17 -0.55 8.34 8.47 1oshA1 PHE 372 HA 0.07 -0.02 0.45 -0.75 4.62 4.36 1oshA1 PHE 372 HB2 0.28 -0.00 0.08 -0.04 3.15 3.46 1oshA1 PHE 372 HB3 -0.13 0.19 0.17 -0.04 3.06 3.26 1oshA1 PHE 372 HD2 0.05 0.01 -0.08 -0.04 7.28 7.22 1oshA1 PHE 372 HE2 0.12 0.11 -0.15 -0.04 7.38 7.42 1oshA1 PHE 372 HZ 0.11 -0.00 -0.10 -0.04 7.32 7.29 1oshA1 TYR 373 H -0.13 0.46 -0.13 -0.55 8.29 7.95 1oshA1 TYR 373 HA -0.26 0.02 0.35 -0.75 4.56 3.92 1oshA1 TYR 373 HB2 -0.16 0.06 0.12 -0.04 3.06 3.04 1oshA1 TYR 373 HB3 -0.13 -0.00 0.00 -0.04 2.98 2.81 1oshA1 TYR 373 HD2 -0.69 -0.04 -0.06 -0.04 7.15 6.31 1oshA1 TYR 373 HE2 -0.89 0.02 -0.08 -0.04 6.85 5.86 1oshA1 LYS 374 H 0.09 0.49 -0.24 -0.55 8.42 8.20 1oshA1 LYS 374 HA 0.07 0.04 0.41 -0.75 4.32 4.09 1oshA1 LYS 374 HB2 0.07 0.14 0.17 -0.04 1.87 2.21 1oshA1 LYS 374 HB3 0.06 -0.05 -0.03 -0.04 1.79 1.72 1oshA1 LYS 374 HG2 0.14 0.11 0.03 -0.04 1.46 1.70 1oshA1 LYS 374 HG3 0.09 -0.06 0.00 -0.04 1.46 1.45 1oshA1 LYS 374 HD2 0.17 -0.03 -0.12 -0.04 1.69 1.68 1oshA1 LYS 374 HD3 0.15 -0.04 -0.03 -0.04 1.68 1.72 1oshA1 LYS 374 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.99 1oshA1 LYS 374 HE3 0.07 0.00 0.06 -0.04 2.99 3.08 1oshA1 SER 375 H -0.01 0.64 -0.07 -0.55 8.46 8.47 1oshA1 SER 375 HA -0.00 -0.02 0.34 -0.75 4.49 4.06 1oshA1 SER 375 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 1oshA1 SER 375 HB3 -0.04 0.06 0.23 -0.04 3.93 4.14 1oshA1 ILE 376 H -0.32 0.72 -0.07 -0.55 8.25 8.04 1oshA1 ILE 376 HA -0.12 0.04 0.50 -0.75 4.18 3.85 1oshA1 ILE 376 HB -0.66 0.01 0.06 -0.04 1.89 1.26 1oshA1 ILE 376 HG12 -0.17 -0.04 -0.01 -0.04 1.49 1.22 1oshA1 ILE 376 HG13 -0.13 -0.02 0.06 -0.04 1.21 1.08 1oshA1 ILE 376 HG23 -0.26 0.04 -0.07 -0.04 0.93 0.61 1oshA1 ILE 376 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 1oshA1 GLY 377 H -0.05 0.43 -0.34 -0.55 8.43 7.93 1oshA1 GLY 377 HA2 0.05 -0.03 0.39 -0.51 4.01 3.90 1oshA1 GLY 377 HA3 0.03 0.09 0.34 -0.51 4.01 3.97 1oshA1 GLU 378 H -0.00 0.45 -0.37 -0.55 8.60 8.13 1oshA1 GLU 378 HA 0.02 0.01 0.45 -0.75 4.29 4.01 1oshA1 GLU 378 HB2 0.01 0.26 0.09 -0.04 2.09 2.40 1oshA1 GLU 378 HB3 0.02 -0.09 0.02 -0.04 1.99 1.89 1oshA1 GLU 378 HG2 0.02 -0.08 0.04 -0.04 2.34 2.28 1oshA1 GLU 378 HG3 0.02 0.19 0.04 -0.04 2.34 2.55 1oshA1 LEU 379 H -0.00 0.48 -0.40 -0.55 8.37 7.90 1oshA1 LEU 379 HA 0.08 0.09 0.60 -0.75 4.35 4.38 1oshA1 LEU 379 HB2 -0.03 0.14 0.08 -0.04 1.64 1.80 1oshA1 LEU 379 HB3 0.11 -0.09 0.03 -0.04 1.64 1.65 1oshA1 LEU 379 HG -0.01 0.11 0.00 -0.04 1.64 1.69 1oshA1 LEU 379 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1oshA1 LEU 379 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.80 1oshA1 LYS 380 H 0.03 0.39 -0.37 -0.55 8.42 7.92 1oshA1 LYS 380 HA 0.04 0.06 0.29 -0.75 4.32 3.95 1oshA1 LYS 380 HB2 -0.01 0.07 -0.09 -0.04 1.87 1.80 1oshA1 LYS 380 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 1oshA1 LYS 380 HG2 0.02 0.12 0.00 -0.04 1.46 1.56 1oshA1 LYS 380 HG3 0.01 0.14 -0.36 -0.04 1.46 1.21 1oshA1 LYS 380 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1oshA1 LYS 380 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1oshA1 LYS 380 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 1oshA1 LYS 380 HE3 0.01 0.07 0.01 -0.04 2.99 3.04 1oshA1 MET 381 H -0.01 0.06 -0.23 -0.55 8.47 7.74 1oshA1 MET 381 HA 0.04 0.07 0.43 -0.75 4.52 4.32 1oshA1 MET 381 HB2 -0.48 0.01 -0.01 -0.04 2.15 1.62 1oshA1 MET 381 HB3 -0.26 -0.06 -0.04 -0.04 2.03 1.63 1oshA1 MET 381 HG2 -0.09 -0.04 -0.06 -0.04 2.63 2.39 1oshA1 MET 381 HG3 -0.06 0.05 -0.16 -0.04 2.56 2.35 1oshA1 MET 381 HE3 -0.55 -0.01 -0.25 -0.04 2.10 1.25 1oshA1 THR 382 H -0.03 0.04 0.17 -0.55 8.28 7.92 1oshA1 THR 382 HA -0.02 0.26 0.60 -0.75 4.39 4.47 1oshA1 THR 382 HB -0.25 -0.05 0.18 -0.04 4.32 4.17 1oshA1 THR 382 HG23 -0.58 0.06 0.08 -0.04 1.22 0.74 1oshA1 GLN 383 H 0.01 0.22 0.14 -0.55 8.47 8.30 1oshA1 GLN 383 HA 0.14 0.14 0.38 -0.75 4.36 4.27 1oshA1 GLN 383 HB2 0.05 0.08 0.10 -0.04 2.15 2.34 1oshA1 GLN 383 HB3 0.05 -0.04 0.05 -0.04 2.02 2.04 1oshA1 GLN 383 HG2 0.14 -0.05 -0.15 -0.04 2.40 2.30 1oshA1 GLN 383 HG3 0.19 0.05 -0.03 -0.04 2.39 2.56 1oshA1 GLN 383 HE21 0.05 0.04 -0.03 -0.04 6.97 6.99 1oshA1 GLN 383 HE22 0.09 0.04 -0.08 -0.04 7.69 7.70 1oshA1 GLU 384 H 0.01 0.09 -0.14 -0.55 8.60 8.01 1oshA1 GLU 384 HA 0.01 0.13 0.39 -0.75 4.29 4.06 1oshA1 GLU 384 HB2 0.16 -0.03 0.04 -0.04 2.09 2.23 1oshA1 GLU 384 HB3 0.14 0.03 -0.02 -0.04 1.99 2.10 1oshA1 GLU 384 HG2 0.11 0.06 0.00 -0.04 2.34 2.47 1oshA1 GLU 384 HG3 0.10 -0.04 0.02 -0.04 2.34 2.38 1oshA1 GLU 385 H 0.02 0.06 -0.37 -0.55 8.60 7.75 1oshA1 GLU 385 HA 0.03 0.04 0.36 -0.75 4.29 3.97 1oshA1 GLU 385 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 1oshA1 GLU 385 HB3 -0.05 0.04 -0.04 -0.04 1.99 1.90 1oshA1 GLU 385 HG2 0.11 0.04 -0.06 -0.04 2.34 2.39 1oshA1 GLU 385 HG3 0.14 -0.08 -0.06 -0.04 2.34 2.30 1oshA1 TYR 386 H 0.10 0.54 -0.17 -0.55 8.29 8.21 1oshA1 TYR 386 HA -0.03 0.02 0.31 -0.75 4.56 4.10 1oshA1 TYR 386 HB2 -0.06 0.06 0.06 -0.04 3.06 3.09 1oshA1 TYR 386 HB3 -0.02 0.01 -0.16 -0.04 2.98 2.77 1oshA1 TYR 386 HD2 0.03 0.04 -0.17 -0.04 7.15 7.00 1oshA1 TYR 386 HE2 0.01 0.08 -0.10 -0.04 6.85 6.80 1oshA1 ALA 387 H -0.26 0.59 -0.27 -0.55 8.40 7.92 1oshA1 ALA 387 HA -1.09 0.06 0.39 -0.75 4.34 2.94 1oshA1 ALA 387 HB3 -0.53 0.02 0.01 -0.04 1.41 0.87 1oshA1 LEU 388 H -0.04 0.53 -0.12 -0.55 8.37 8.20 1oshA1 LEU 388 HA 0.09 0.04 0.43 -0.75 4.35 4.16 1oshA1 LEU 388 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 1oshA1 LEU 388 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.58 1oshA1 LEU 388 HG 0.06 -0.06 -0.08 -0.04 1.64 1.51 1oshA1 LEU 388 HD13 0.07 0.02 0.05 -0.04 0.93 1.03 1oshA1 LEU 388 HD23 0.06 0.02 -0.03 -0.04 0.89 0.91 1oshA1 LEU 389 H 0.01 0.71 -0.11 -0.55 8.37 8.43 1oshA1 LEU 389 HA 0.04 -0.01 0.33 -0.75 4.35 3.96 1oshA1 LEU 389 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1oshA1 LEU 389 HB3 0.02 0.08 0.06 -0.04 1.64 1.75 1oshA1 LEU 389 HG 0.04 -0.02 -0.11 -0.04 1.64 1.51 1oshA1 LEU 389 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 1oshA1 LEU 389 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 1oshA1 THR 390 H 0.07 0.55 -0.33 -0.55 8.28 8.02 1oshA1 THR 390 HA 0.15 -0.01 0.38 -0.75 4.39 4.15 1oshA1 THR 390 HB 0.13 0.15 0.12 -0.04 4.32 4.68 1oshA1 THR 390 HG23 0.23 -0.02 -0.09 -0.04 1.22 1.30 1oshA1 ALA 391 H 0.25 0.53 -0.10 -0.55 8.40 8.53 1oshA1 ALA 391 HA 0.15 0.02 0.45 -0.75 4.34 4.21 1oshA1 ALA 391 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 1oshA1 ILE 392 H 0.10 0.63 -0.24 -0.55 8.25 8.19 1oshA1 ILE 392 HA 0.07 0.02 0.39 -0.75 4.18 3.91 1oshA1 ILE 392 HB 0.06 0.09 0.10 -0.04 1.89 2.11 1oshA1 ILE 392 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.45 1oshA1 ILE 392 HG13 0.08 0.00 -0.06 -0.04 1.21 1.20 1oshA1 ILE 392 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1oshA1 ILE 392 HD13 0.10 -0.02 -0.31 -0.04 0.88 0.61 1oshA1 VAL 393 H 0.09 0.54 -0.20 -0.55 8.24 8.13 1oshA1 VAL 393 HA 0.06 -0.02 0.36 -0.75 4.13 3.77 1oshA1 VAL 393 HB 0.11 0.15 0.13 -0.04 2.12 2.47 1oshA1 VAL 393 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 1oshA1 VAL 393 HG23 0.07 0.03 -0.01 -0.04 0.95 1.00 1oshA1 ILE 394 H 0.11 0.48 -0.21 -0.55 8.25 8.08 1oshA1 ILE 394 HA 0.09 0.03 0.43 -0.75 4.18 3.98 1oshA1 ILE 394 HB 0.07 0.07 0.11 -0.04 1.89 2.10 1oshA1 ILE 394 HG12 0.10 -0.05 -0.02 -0.04 1.49 1.48 1oshA1 ILE 394 HG13 0.14 0.06 0.03 -0.04 1.21 1.40 1oshA1 ILE 394 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1oshA1 ILE 394 HD13 0.21 -0.02 -0.08 -0.04 0.88 0.94 1oshA1 LEU 395 H 0.09 0.61 -0.17 -0.55 8.37 8.35 1oshA1 LEU 395 HA 0.12 0.07 0.60 -0.75 4.35 4.38 1oshA1 LEU 395 HB2 0.08 0.09 0.11 -0.04 1.64 1.87 1oshA1 LEU 395 HB3 0.08 -0.09 0.08 -0.04 1.64 1.66 1oshA1 LEU 395 HG 0.11 0.00 -0.08 -0.04 1.64 1.63 1oshA1 LEU 395 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.82 1oshA1 LEU 395 HD23 0.26 -0.01 -0.10 -0.04 0.89 0.99 1oshA1 SER 396 H 0.07 0.45 -0.50 -0.55 8.46 7.94 1oshA1 SER 396 HA 0.04 0.14 0.58 -0.75 4.49 4.50 1oshA1 SER 396 HB2 0.05 0.02 0.11 -0.04 3.95 4.09 1oshA1 SER 396 HB3 0.03 -0.20 -0.01 -0.04 3.93 3.71 1oshA1 PRO 397 HA 0.02 0.08 0.42 -0.51 4.44 4.45 1oshA1 PRO 397 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 1oshA1 PRO 397 HB3 0.02 -0.01 0.14 -0.04 2.02 2.12 1oshA1 PRO 397 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1oshA1 PRO 397 HG3 0.02 0.00 0.07 -0.04 2.03 2.08 1oshA1 PRO 397 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 1oshA1 PRO 397 HD3 0.03 0.41 0.26 -0.04 3.65 4.32 1oshA1 ASP 398 H 0.02 0.09 -0.49 -0.55 8.40 7.47 1oshA1 ASP 398 HA -0.00 0.17 0.66 -0.75 4.63 4.71 1oshA1 ASP 398 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 1oshA1 ASP 398 HB3 0.00 -0.05 -0.03 -0.04 2.70 2.59 1oshA1 ARG 399 H 0.02 0.29 -0.30 -0.55 8.46 7.92 1oshA1 ARG 399 HA 0.01 0.03 0.39 -0.75 4.34 4.00 1oshA1 ARG 399 HB2 0.05 -0.06 -0.03 -0.04 1.90 1.83 1oshA1 ARG 399 HB3 0.06 0.08 0.07 -0.04 1.80 1.98 1oshA1 ARG 399 HG2 0.05 0.15 0.11 -0.04 1.67 1.94 1oshA1 ARG 399 HG3 0.07 0.07 0.10 -0.04 1.67 1.87 1oshA1 ARG 399 HD2 0.04 -0.02 0.08 -0.04 3.22 3.29 1oshA1 ARG 399 HD3 0.02 -0.11 -0.03 -0.04 3.22 3.07 1oshA1 GLN 400 H -0.03 0.10 0.20 -0.55 8.47 8.20 1oshA1 GLN 400 HA -0.21 0.05 0.46 -0.75 4.36 3.90 1oshA1 GLN 400 HB2 -0.16 0.02 0.19 -0.04 2.15 2.16 1oshA1 GLN 400 HB3 -0.25 0.03 0.06 -0.04 2.02 1.82 1oshA1 GLN 400 HG2 -1.48 0.01 0.03 -0.04 2.40 0.91 1oshA1 GLN 400 HG3 -0.72 -0.09 0.14 -0.04 2.39 1.67 1oshA1 GLN 400 HE21 -0.12 -0.00 0.03 -0.04 6.97 6.83 1oshA1 GLN 400 HE22 -0.22 -0.02 0.04 -0.04 7.69 7.45 1oshA1 TYR 401 H -0.32 0.11 0.14 -0.55 8.29 7.67 1oshA1 TYR 401 HA 0.01 -0.01 0.27 -0.75 4.56 4.08 1oshA1 TYR 401 HB2 0.02 0.20 -0.08 -0.04 3.06 3.16 1oshA1 TYR 401 HB3 0.02 -0.06 0.09 -0.04 2.98 2.98 1oshA1 TYR 401 HD2 0.02 0.08 -0.14 -0.04 7.15 7.06 1oshA1 TYR 401 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1oshA1 ILE 402 H 0.04 0.40 -0.52 -0.55 8.25 7.62 1oshA1 ILE 402 HA 0.06 -0.04 0.40 -0.75 4.18 3.84 1oshA1 ILE 402 HB 0.02 0.12 0.01 -0.04 1.89 1.99 1oshA1 ILE 402 HG12 0.05 0.19 -0.20 -0.04 1.49 1.48 1oshA1 ILE 402 HG13 0.04 0.03 -0.07 -0.04 1.21 1.16 1oshA1 ILE 402 HG23 0.01 -0.06 -0.32 -0.04 0.93 0.53 1oshA1 ILE 402 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.76 1oshA1 LYS 403 H 0.03 0.05 0.17 -0.55 8.42 8.12 1oshA1 LYS 403 HA 0.02 0.21 0.70 -0.75 4.32 4.49 1oshA1 LYS 403 HB2 0.01 -0.09 0.11 -0.04 1.87 1.86 1oshA1 LYS 403 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1oshA1 LYS 403 HG2 0.04 0.06 -0.03 -0.04 1.46 1.48 1oshA1 LYS 403 HG3 0.04 0.10 0.07 -0.04 1.46 1.63 1oshA1 LYS 403 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1oshA1 LYS 403 HD3 0.02 0.04 0.01 -0.04 1.68 1.72 1oshA1 LYS 403 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 1oshA1 LYS 403 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 1oshA1 ASP 404 H 0.00 0.10 -0.06 -0.55 8.40 7.90 1oshA1 ASP 404 HA -0.00 0.21 0.92 -0.75 4.63 5.01 1oshA1 ASP 404 HB2 -0.01 0.05 -0.00 -0.04 2.71 2.71 1oshA1 ASP 404 HB3 -0.02 -0.01 0.23 -0.04 2.70 2.87 1oshA1 ARG 405 H 0.00 0.31 -0.07 -0.55 8.46 8.15 1oshA1 ARG 405 HA 0.01 0.15 0.56 -0.75 4.34 4.30 1oshA1 ARG 405 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 1oshA1 ARG 405 HB3 0.01 0.03 0.08 -0.04 1.80 1.87 1oshA1 ARG 405 HG2 0.01 0.28 0.11 -0.04 1.67 2.02 1oshA1 ARG 405 HG3 0.00 -0.06 -0.07 -0.04 1.67 1.50 1oshA1 ARG 405 HD2 -0.00 -0.10 0.00 -0.04 3.22 3.08 1oshA1 ARG 405 HD3 -0.00 0.05 0.01 -0.04 3.22 3.24 1oshA1 GLU 406 H 0.00 0.11 -0.09 -0.55 8.60 8.08 1oshA1 GLU 406 HA 0.01 0.12 0.42 -0.75 4.29 4.08 1oshA1 GLU 406 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 1oshA1 GLU 406 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 1oshA1 GLU 406 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.32 1oshA1 GLU 406 HG3 -0.00 -0.17 -0.03 -0.04 2.34 2.10 1oshA1 ALA 407 H -0.00 0.06 -0.30 -0.55 8.40 7.61 1oshA1 ALA 407 HA -0.00 0.08 0.42 -0.75 4.34 4.09 1oshA1 ALA 407 HB3 -0.02 0.04 0.05 -0.04 1.41 1.45 1oshA1 VAL 408 H 0.00 0.21 -0.30 -0.55 8.24 7.60 1oshA1 VAL 408 HA 0.01 0.10 0.38 -0.75 4.13 3.86 1oshA1 VAL 408 HB 0.02 0.02 0.06 -0.04 2.12 2.18 1oshA1 VAL 408 HG13 0.05 0.07 -0.40 -0.04 0.97 0.64 1oshA1 VAL 408 HG23 0.00 0.03 -0.03 -0.04 0.95 0.92 1oshA1 GLU 409 H 0.01 0.62 -0.01 -0.55 8.60 8.68 1oshA1 GLU 409 HA 0.03 0.04 0.44 -0.75 4.29 4.04 1oshA1 GLU 409 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1oshA1 GLU 409 HB3 0.01 0.08 0.24 -0.04 1.99 2.28 1oshA1 GLU 409 HG2 0.02 0.01 -0.18 -0.04 2.34 2.14 1oshA1 GLU 409 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1oshA1 LYS 410 H 0.01 0.52 -0.34 -0.55 8.42 8.06 1oshA1 LYS 410 HA 0.02 -0.03 0.40 -0.75 4.32 3.96 1oshA1 LYS 410 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1oshA1 LYS 410 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1oshA1 LYS 410 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1oshA1 LYS 410 HG3 0.01 0.11 0.05 -0.04 1.46 1.58 1oshA1 LYS 410 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1oshA1 LYS 410 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1oshA1 LYS 410 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1oshA1 LYS 410 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1oshA1 LEU 411 H 0.02 0.38 -0.39 -0.55 8.37 7.84 1oshA1 LEU 411 HA 0.03 0.05 0.68 -0.75 4.35 4.36 1oshA1 LEU 411 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1oshA1 LEU 411 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 1oshA1 LEU 411 HG 0.01 0.14 0.01 -0.04 1.64 1.75 1oshA1 LEU 411 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 1oshA1 LEU 411 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1oshA1 GLN 412 H 0.04 0.46 0.03 -0.55 8.47 8.44 1oshA1 GLN 412 HA 0.05 0.06 0.48 -0.75 4.36 4.20 1oshA1 GLN 412 HB2 0.05 0.28 0.19 -0.04 2.15 2.62 1oshA1 GLN 412 HB3 0.04 -0.10 0.17 -0.04 2.02 2.09 1oshA1 GLN 412 HG2 0.06 -0.23 -0.00 -0.04 2.40 2.19 1oshA1 GLN 412 HG3 0.06 0.09 0.09 -0.04 2.39 2.59 1oshA1 GLN 412 HE21 0.04 -0.19 -0.02 -0.04 6.97 6.75 1oshA1 GLN 412 HE22 0.05 0.52 -0.09 -0.04 7.69 8.13 1oshA1 GLU 413 H 0.04 0.65 0.04 -0.55 8.60 8.78 1oshA1 GLU 413 HA 0.05 -0.04 0.35 -0.75 4.29 3.89 1oshA1 GLU 413 HB2 0.03 0.24 0.16 -0.04 2.09 2.48 1oshA1 GLU 413 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.96 1oshA1 GLU 413 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1oshA1 GLU 413 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 1oshA1 PRO 414 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1oshA1 PRO 414 HB2 0.04 0.08 -0.06 -0.04 2.28 2.31 1oshA1 PRO 414 HB3 0.03 -0.07 0.07 -0.04 2.02 2.01 1oshA1 PRO 414 HG2 0.03 0.15 0.07 -0.04 2.03 2.24 1oshA1 PRO 414 HG3 0.03 -0.04 0.05 -0.04 2.03 2.03 1oshA1 PRO 414 HD2 0.04 0.19 -0.68 -0.04 3.68 3.18 1oshA1 PRO 414 HD3 0.03 0.08 -0.01 -0.04 3.65 3.71 1oshA1 LEU 415 H 0.05 0.46 -0.32 -0.55 8.37 8.01 1oshA1 LEU 415 HA 0.06 -0.01 0.57 -0.75 4.35 4.21 1oshA1 LEU 415 HB2 0.07 0.16 0.11 -0.04 1.64 1.94 1oshA1 LEU 415 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 1oshA1 LEU 415 HG 0.05 0.21 0.10 -0.04 1.64 1.97 1oshA1 LEU 415 HD13 0.05 0.00 -0.04 -0.04 0.93 0.91 1oshA1 LEU 415 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 1oshA1 LEU 416 H 0.07 0.62 0.00 -0.55 8.37 8.52 1oshA1 LEU 416 HA 0.18 0.01 0.46 -0.75 4.35 4.25 1oshA1 LEU 416 HB2 0.09 0.15 0.16 -0.04 1.64 2.00 1oshA1 LEU 416 HB3 0.20 -0.07 -0.03 -0.04 1.64 1.71 1oshA1 LEU 416 HG 0.09 0.08 0.01 -0.04 1.64 1.78 1oshA1 LEU 416 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1oshA1 LEU 416 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 1oshA1 ASP 417 H 0.03 0.56 -0.20 -0.55 8.40 8.24 1oshA1 ASP 417 HA -0.08 0.01 0.49 -0.75 4.63 4.29 1oshA1 ASP 417 HB2 0.00 0.12 0.15 -0.04 2.71 2.94 1oshA1 ASP 417 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.57 1oshA1 VAL 418 H 0.02 0.55 -0.09 -0.55 8.24 8.16 1oshA1 VAL 418 HA -0.01 -0.02 0.49 -0.75 4.13 3.83 1oshA1 VAL 418 HB 0.04 0.13 0.21 -0.04 2.12 2.47 1oshA1 VAL 418 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 1oshA1 VAL 418 HG23 0.03 0.03 0.10 -0.04 0.95 1.08 1oshA1 LEU 419 H 0.05 0.70 -0.19 -0.55 8.37 8.38 1oshA1 LEU 419 HA 0.06 -0.04 0.32 -0.75 4.35 3.93 1oshA1 LEU 419 HB2 0.12 0.04 0.04 -0.04 1.64 1.79 1oshA1 LEU 419 HB3 0.27 0.11 0.13 -0.04 1.64 2.10 1oshA1 LEU 419 HG 0.34 -0.05 -0.22 -0.04 1.64 1.68 1oshA1 LEU 419 HD13 0.08 -0.02 0.02 -0.04 0.93 0.96 1oshA1 LEU 419 HD23 0.12 0.01 -0.10 -0.04 0.89 0.87 1oshA1 GLN 420 H -0.23 0.68 -0.10 -0.55 8.47 8.28 1oshA1 GLN 420 HA -0.78 -0.05 0.46 -0.75 4.36 3.24 1oshA1 GLN 420 HB2 -1.52 0.04 0.13 -0.04 2.15 0.76 1oshA1 GLN 420 HB3 -0.45 0.13 0.16 -0.04 2.02 1.82 1oshA1 GLN 420 HG2 -0.36 -0.00 -0.14 -0.04 2.40 1.85 1oshA1 GLN 420 HG3 -0.85 -0.08 0.04 -0.04 2.39 1.47 1oshA1 GLN 420 HE21 -0.13 -0.03 -0.01 -0.04 6.97 6.76 1oshA1 GLN 420 HE22 -0.19 0.03 -0.04 -0.04 7.69 7.45 1oshA1 LYS 421 H -0.14 0.52 -0.22 -0.55 8.42 8.02 1oshA1 LYS 421 HA -0.11 0.04 0.52 -0.75 4.32 4.01 1oshA1 LYS 421 HB2 -0.07 0.13 0.10 -0.04 1.87 1.99 1oshA1 LYS 421 HB3 -0.09 -0.08 -0.05 -0.04 1.79 1.53 1oshA1 LYS 421 HG2 -0.09 0.24 0.10 -0.04 1.46 1.67 1oshA1 LYS 421 HG3 -0.05 -0.07 0.01 -0.04 1.46 1.30 1oshA1 LYS 421 HD2 -0.07 -0.00 0.01 -0.04 1.69 1.59 1oshA1 LYS 421 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.50 1oshA1 LYS 421 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1oshA1 LYS 421 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.88 1oshA1 LEU 422 H -0.05 0.58 -0.09 -0.55 8.37 8.26 1oshA1 LEU 422 HA -0.20 -0.02 0.42 -0.75 4.35 3.79 1oshA1 LEU 422 HB2 0.05 0.14 0.14 -0.04 1.64 1.94 1oshA1 LEU 422 HB3 0.13 -0.11 -0.05 -0.04 1.64 1.56 1oshA1 LEU 422 HG -0.01 0.18 0.00 -0.04 1.64 1.77 1oshA1 LEU 422 HD13 0.08 -0.04 -0.17 -0.04 0.93 0.76 1oshA1 LEU 422 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.74 1oshA1 CYS 423 H 0.03 0.64 -0.19 -0.55 8.50 8.44 1oshA1 CYS 423 HA 0.26 -0.00 0.36 -0.75 4.58 4.45 1oshA1 CYS 423 HB2 0.08 0.19 0.13 -0.04 2.97 3.34 1oshA1 CYS 423 HB3 0.28 -0.10 -0.04 -0.04 2.97 3.07 1oshA1 LYS 424 H -0.04 0.37 -0.31 -0.55 8.42 7.89 1oshA1 LYS 424 HA -0.01 0.10 0.44 -0.75 4.32 4.09 1oshA1 LYS 424 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 1oshA1 LYS 424 HB3 -0.07 0.09 0.15 -0.04 1.79 1.92 1oshA1 LYS 424 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1oshA1 LYS 424 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.47 1oshA1 LYS 424 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.64 1oshA1 LYS 424 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1oshA1 LYS 424 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1oshA1 LYS 424 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1oshA1 ILE 425 H -0.14 0.43 -0.14 -0.55 8.25 7.85 1oshA1 ILE 425 HA -0.15 0.01 0.35 -0.75 4.18 3.63 1oshA1 ILE 425 HB -0.54 0.03 0.19 -0.04 1.89 1.54 1oshA1 ILE 425 HG12 -0.21 -0.05 0.02 -0.04 1.49 1.21 1oshA1 ILE 425 HG13 -0.21 0.14 0.00 -0.04 1.21 1.09 1oshA1 ILE 425 HG23 -0.72 -0.02 -0.13 -0.04 0.93 0.02 1oshA1 ILE 425 HD13 -0.53 -0.05 -0.06 -0.04 0.88 0.20 1oshA1 HIS 426 H -0.12 0.62 -0.01 -0.55 8.41 8.36 1oshA1 HIS 426 HA -0.02 0.15 0.80 -0.75 4.63 4.80 1oshA1 HIS 426 HB2 -0.00 0.06 0.09 -0.04 3.26 3.37 1oshA1 HIS 426 HB3 -0.02 0.00 0.10 -0.04 3.20 3.25 1oshA1 HIS 426 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1oshA1 HIS 426 HE1 0.16 0.00 -0.00 -0.04 7.75 7.87 1oshA1 GLN 427 H 0.00 0.39 -0.34 -0.55 8.47 7.97 1oshA1 GLN 427 HA -0.04 0.11 0.73 -0.75 4.36 4.41 1oshA1 GLN 427 HB2 -0.26 0.06 0.15 -0.04 2.15 2.06 1oshA1 GLN 427 HB3 -0.19 -0.14 0.22 -0.04 2.02 1.87 1oshA1 GLN 427 HG2 -0.13 0.05 0.08 -0.04 2.40 2.35 1oshA1 GLN 427 HG3 -0.18 -0.05 -0.35 -0.04 2.39 1.77 1oshA1 GLN 427 HE21 -0.24 0.41 0.04 -0.04 6.97 7.14 1oshA1 GLN 427 HE22 -0.20 0.01 -0.02 -0.04 7.69 7.44 1oshA1 PRO 428 HA -0.01 0.07 0.42 -0.51 4.44 4.41 1oshA1 PRO 428 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.19 1oshA1 PRO 428 HB3 -0.02 0.16 0.16 -0.04 2.02 2.27 1oshA1 PRO 428 HG2 -0.01 -0.07 0.00 -0.04 2.03 1.91 1oshA1 PRO 428 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1oshA1 PRO 428 HD2 -0.01 0.12 -0.13 -0.04 3.68 3.62 1oshA1 PRO 428 HD3 -0.02 0.33 -0.19 -0.04 3.65 3.73 1oshA1 GLU 429 H -0.02 0.10 -0.44 -0.55 8.60 7.69 1oshA1 GLU 429 HA -0.00 0.11 0.50 -0.75 4.29 4.14 1oshA1 GLU 429 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 1oshA1 GLU 429 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1oshA1 GLU 429 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.01 1oshA1 GLU 429 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1oshA1 ASN 430 H -0.01 0.56 -0.35 -0.55 8.53 8.18 1oshA1 ASN 430 HA 0.02 0.12 0.77 -0.75 4.76 4.92 1oshA1 ASN 430 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.78 1oshA1 ASN 430 HB3 -0.03 0.08 0.26 -0.04 2.79 3.05 1oshA1 ASN 430 HD21 0.05 0.00 -0.02 -0.04 7.03 7.02 1oshA1 ASN 430 HD22 -0.03 0.08 0.01 -0.04 7.74 7.76 1oshA1 PRO 431 HA 0.05 0.13 0.42 -0.51 4.44 4.53 1oshA1 PRO 431 HB2 0.03 -0.01 -0.00 -0.04 2.28 2.25 1oshA1 PRO 431 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1oshA1 PRO 431 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 1oshA1 PRO 431 HG3 0.01 0.15 0.00 -0.04 2.03 2.16 1oshA1 PRO 431 HD2 0.02 0.03 0.16 -0.04 3.68 3.85 1oshA1 PRO 431 HD3 0.02 0.44 -0.26 -0.04 3.65 3.80 1oshA1 GLN 432 H 0.06 0.15 -0.36 -0.55 8.47 7.78 1oshA1 GLN 432 HA 0.07 0.15 0.75 -0.75 4.36 4.57 1oshA1 GLN 432 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 1oshA1 GLN 432 HB3 0.04 0.03 0.01 -0.04 2.02 2.06 1oshA1 GLN 432 HG2 0.07 0.00 -0.17 -0.04 2.40 2.26 1oshA1 GLN 432 HG3 0.06 -0.03 -0.33 -0.04 2.39 2.05 1oshA1 GLN 432 HE21 0.02 0.02 -0.04 -0.04 6.97 6.94 1oshA1 GLN 432 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.59 1oshA1 HIS 433 H 0.17 0.61 -0.22 -0.55 8.41 8.43 1oshA1 HIS 433 HA 0.03 0.04 0.36 -0.75 4.63 4.30 1oshA1 HIS 433 HB2 0.03 0.06 0.19 -0.04 3.26 3.50 1oshA1 HIS 433 HB3 0.05 0.09 0.15 -0.04 3.20 3.45 1oshA1 HIS 433 HD2 0.06 -0.06 -0.00 -0.04 6.97 6.92 1oshA1 HIS 433 HE1 -0.02 0.23 0.00 -0.04 7.75 7.92 1oshA1 PHE 434 H 0.23 0.21 -0.24 -0.55 8.34 7.99 1oshA1 PHE 434 HA -0.15 0.07 0.27 -0.75 4.62 4.06 1oshA1 PHE 434 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 1oshA1 PHE 434 HB3 -0.01 0.02 0.06 -0.04 3.06 3.10 1oshA1 PHE 434 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.10 1oshA1 PHE 434 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 1oshA1 PHE 434 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1oshA1 ALA 435 H 0.11 0.14 -0.21 -0.55 8.40 7.90 1oshA1 ALA 435 HA -0.17 0.03 0.46 -0.75 4.34 3.90 1oshA1 ALA 435 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1oshA1 CYS 436 H -0.04 0.51 -0.25 -0.55 8.50 8.17 1oshA1 CYS 436 HA -0.05 -0.01 0.40 -0.75 4.58 4.16 1oshA1 CYS 436 HB2 -0.05 0.17 0.13 -0.04 2.97 3.19 1oshA1 CYS 436 HB3 -0.02 -0.03 0.01 -0.04 2.97 2.90 1oshA1 LEU 437 H -0.24 0.47 -0.17 -0.55 8.37 7.88 1oshA1 LEU 437 HA -0.16 0.03 0.39 -0.75 4.35 3.86 1oshA1 LEU 437 HB2 -0.29 0.15 0.18 -0.04 1.64 1.64 1oshA1 LEU 437 HB3 -0.20 -0.04 -0.06 -0.04 1.64 1.30 1oshA1 LEU 437 HG -0.22 -0.05 -0.03 -0.04 1.64 1.30 1oshA1 LEU 437 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 1oshA1 LEU 437 HD23 -0.71 0.01 -0.07 -0.04 0.89 0.08 1oshA1 LEU 438 H -0.36 0.51 -0.06 -0.55 8.37 7.92 1oshA1 LEU 438 HA -0.17 0.02 0.37 -0.75 4.35 3.82 1oshA1 LEU 438 HB2 -0.25 0.10 0.13 -0.04 1.64 1.58 1oshA1 LEU 438 HB3 -0.18 -0.05 0.02 -0.04 1.64 1.39 1oshA1 LEU 438 HG -0.95 0.22 0.07 -0.04 1.64 0.95 1oshA1 LEU 438 HD13 -0.41 -0.02 -0.03 -0.04 0.93 0.43 1oshA1 LEU 438 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.49 1oshA1 GLY 439 H -0.11 0.58 -0.26 -0.55 8.43 8.08 1oshA1 GLY 439 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.83 1oshA1 GLY 439 HA3 -0.04 0.07 0.31 -0.51 4.01 3.85 1oshA1 ARG 440 H -0.03 0.58 -0.17 -0.55 8.46 8.29 1oshA1 ARG 440 HA 0.08 -0.05 0.34 -0.75 4.34 3.96 1oshA1 ARG 440 HB2 0.00 0.23 0.14 -0.04 1.90 2.24 1oshA1 ARG 440 HB3 0.15 -0.08 0.00 -0.04 1.80 1.83 1oshA1 ARG 440 HG2 -0.03 0.07 -0.00 -0.04 1.67 1.66 1oshA1 ARG 440 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 1oshA1 ARG 440 HD2 0.06 -0.10 -0.05 -0.04 3.22 3.09 1oshA1 ARG 440 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 1oshA1 LEU 441 H -0.01 0.46 -0.53 -0.55 8.37 7.75 1oshA1 LEU 441 HA 0.06 0.00 0.46 -0.75 4.35 4.12 1oshA1 LEU 441 HB2 -0.03 0.27 0.20 -0.04 1.64 2.04 1oshA1 LEU 441 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1oshA1 LEU 441 HG 0.02 -0.04 0.03 -0.04 1.64 1.60 1oshA1 LEU 441 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1oshA1 LEU 441 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1oshA1 THR 442 H 0.00 0.53 -0.16 -0.55 8.28 8.11 1oshA1 THR 442 HA -0.02 0.04 0.45 -0.75 4.39 4.10 1oshA1 THR 442 HB -0.01 0.22 0.19 -0.04 4.32 4.68 1oshA1 THR 442 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 1oshA1 GLU 443 H 0.05 0.28 -0.13 -0.55 8.60 8.24 1oshA1 GLU 443 HA -0.03 0.00 0.42 -0.75 4.29 3.93 1oshA1 GLU 443 HB2 0.11 -0.02 0.10 -0.04 2.09 2.23 1oshA1 GLU 443 HB3 0.26 0.21 0.12 -0.04 1.99 2.54 1oshA1 GLU 443 HG2 0.26 -0.00 -0.12 -0.04 2.34 2.43 1oshA1 GLU 443 HG3 0.08 -0.05 0.05 -0.04 2.34 2.38 1oshA1 LEU 444 H 0.05 0.45 -0.29 -0.55 8.37 8.03 1oshA1 LEU 444 HA -0.32 0.00 0.39 -0.75 4.35 3.67 1oshA1 LEU 444 HB2 0.08 0.05 0.09 -0.04 1.64 1.83 1oshA1 LEU 444 HB3 0.02 0.18 0.16 -0.04 1.64 1.96 1oshA1 LEU 444 HG -0.01 -0.09 -0.09 -0.04 1.64 1.41 1oshA1 LEU 444 HD13 -0.16 0.03 0.03 -0.04 0.93 0.79 1oshA1 LEU 444 HD23 0.10 0.01 -0.05 -0.04 0.89 0.92 1oshA1 ARG 445 H -0.05 0.50 -0.19 -0.55 8.46 8.17 1oshA1 ARG 445 HA -0.07 0.02 0.42 -0.75 4.34 3.96 1oshA1 ARG 445 HB2 -0.05 0.14 0.13 -0.04 1.90 2.08 1oshA1 ARG 445 HB3 -0.06 -0.08 0.09 -0.04 1.80 1.72 1oshA1 ARG 445 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 1oshA1 ARG 445 HG3 -0.02 0.20 0.09 -0.04 1.67 1.91 1oshA1 ARG 445 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 1oshA1 ARG 445 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1oshA1 THR 446 H -0.21 0.41 -0.40 -0.55 8.28 7.54 1oshA1 THR 446 HA -0.19 0.03 0.47 -0.75 4.39 3.95 1oshA1 THR 446 HB -0.48 -0.09 0.11 -0.04 4.32 3.81 1oshA1 THR 446 HG23 -0.16 0.04 0.08 -0.04 1.22 1.14 1oshA1 PHE 447 H -0.39 0.53 -0.32 -0.55 8.34 7.61 1oshA1 PHE 447 HA -0.26 -0.04 0.44 -0.75 4.62 4.01 1oshA1 PHE 447 HB2 -0.55 0.22 0.05 -0.04 3.15 2.83 1oshA1 PHE 447 HB3 -0.84 -0.07 0.02 -0.04 3.06 2.13 1oshA1 PHE 447 HD2 -0.95 0.08 0.07 -0.04 7.28 6.44 1oshA1 PHE 447 HE2 -0.74 -0.01 -0.13 -0.04 7.38 6.46 1oshA1 PHE 447 HZ -0.30 0.19 -0.30 -0.04 7.32 6.87 1oshA1 ASN 448 H -0.20 0.50 -0.40 -0.55 8.53 7.89 1oshA1 ASN 448 HA -0.12 0.02 0.46 -0.75 4.76 4.37 1oshA1 ASN 448 HB2 -0.37 0.14 0.17 -0.04 2.88 2.77 1oshA1 ASN 448 HB3 -0.30 -0.01 0.09 -0.04 2.79 2.53 1oshA1 ASN 448 HD21 -0.06 -0.01 0.10 -0.04 7.03 7.02 1oshA1 ASN 448 HD22 -0.13 0.13 0.19 -0.04 7.74 7.89 1oshA1 HIS 449 H -0.33 0.37 -0.18 -0.55 8.41 7.73 1oshA1 HIS 449 HA -0.08 0.08 0.59 -0.75 4.63 4.47 1oshA1 HIS 449 HB2 -0.38 0.14 0.21 -0.04 3.26 3.19 1oshA1 HIS 449 HB3 -0.17 -0.04 0.05 -0.04 3.20 3.00 1oshA1 HIS 449 HD2 -0.20 0.04 0.08 -0.04 6.97 6.85 1oshA1 HIS 449 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 1oshA1 HIS 450 H -0.38 0.49 0.10 -0.55 8.41 8.07 1oshA1 HIS 450 HA 0.05 0.02 0.34 -0.75 4.63 4.29 1oshA1 HIS 450 HB2 -0.09 0.02 0.12 -0.04 3.26 3.27 1oshA1 HIS 450 HB3 0.13 -0.02 0.09 -0.04 3.20 3.36 1oshA1 HIS 450 HD2 -1.55 -0.03 -0.20 -0.04 6.97 5.14 1oshA1 HIS 450 HE1 -0.15 -0.04 0.02 -0.04 7.75 7.53 1oshA1 HIS 451 H 0.21 0.65 -0.29 -0.55 8.41 8.44 1oshA1 HIS 451 HA 0.25 -0.02 0.39 -0.75 4.63 4.49 1oshA1 HIS 451 HB2 0.16 0.11 0.12 -0.04 3.26 3.61 1oshA1 HIS 451 HB3 -0.09 0.09 0.09 -0.04 3.20 3.25 1oshA1 HIS 451 HD2 -0.69 0.07 -0.11 -0.04 6.97 6.20 1oshA1 HIS 451 HE1 -0.29 -0.02 -0.04 -0.04 7.75 7.36 1oshA1 ALA 452 H 0.03 0.43 -0.12 -0.55 8.40 8.20 1oshA1 ALA 452 HA -0.06 0.04 0.42 -0.75 4.34 3.98 1oshA1 ALA 452 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1oshA1 GLU 453 H 0.05 0.53 -0.20 -0.55 8.60 8.43 1oshA1 GLU 453 HA 0.03 0.01 0.45 -0.75 4.29 4.02 1oshA1 GLU 453 HB2 0.07 0.04 0.10 -0.04 2.09 2.25 1oshA1 GLU 453 HB3 0.10 0.11 0.15 -0.04 1.99 2.31 1oshA1 GLU 453 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.14 1oshA1 GLU 453 HG3 0.04 -0.03 0.03 -0.04 2.34 2.33 1oshA1 MET 454 H 0.01 0.63 -0.01 -0.55 8.47 8.56 1oshA1 MET 454 HA -0.01 -0.05 0.43 -0.75 4.52 4.14 1oshA1 MET 454 HB2 -0.25 0.01 0.16 -0.04 2.15 2.03 1oshA1 MET 454 HB3 -0.41 0.13 0.22 -0.04 2.03 1.93 1oshA1 MET 454 HG2 -0.15 -0.10 0.08 -0.04 2.63 2.42 1oshA1 MET 454 HG3 -1.30 -0.03 0.01 -0.04 2.56 1.20 1oshA1 MET 454 HE3 -0.77 0.02 -0.02 -0.04 2.10 1.29 1oshA1 LEU 455 H -0.15 0.68 -0.16 -0.55 8.37 8.18 1oshA1 LEU 455 HA 0.26 -0.05 0.34 -0.75 4.35 4.14 1oshA1 LEU 455 HB2 -0.16 0.23 0.16 -0.04 1.64 1.83 1oshA1 LEU 455 HB3 0.00 -0.02 -0.13 -0.04 1.64 1.46 1oshA1 LEU 455 HG -0.04 -0.06 -0.04 -0.04 1.64 1.46 1oshA1 LEU 455 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 1oshA1 LEU 455 HD23 -0.41 0.03 -0.08 -0.04 0.89 0.39 1oshA1 MET 456 H 0.04 0.45 -0.39 -0.55 8.47 8.03 1oshA1 MET 456 HA 0.08 0.00 0.34 -0.75 4.52 4.19 1oshA1 MET 456 HB2 0.03 0.18 0.21 -0.04 2.15 2.52 1oshA1 MET 456 HB3 0.03 0.01 0.13 -0.04 2.03 2.15 1oshA1 MET 456 HG2 0.02 -0.01 0.03 -0.04 2.63 2.63 1oshA1 MET 456 HG3 0.03 -0.06 -0.03 -0.04 2.56 2.46 1oshA1 MET 456 HE3 0.02 0.02 0.04 -0.04 2.10 2.14 1oshA1 SER 457 H 0.03 0.32 -0.12 -0.55 8.46 8.14 1oshA1 SER 457 HA -0.04 0.04 0.36 -0.75 4.49 4.10 1oshA1 SER 457 HB2 -0.11 -0.00 0.11 -0.04 3.95 3.91 1oshA1 SER 457 HB3 -0.27 0.08 0.11 -0.04 3.93 3.81 1oshA1 TRP 458 H 0.17 0.26 -0.18 -0.55 7.97 7.68 1oshA1 TRP 458 HA 0.03 0.02 0.38 -0.75 4.62 4.29 1oshA1 TRP 458 HB2 0.34 0.19 0.10 -0.04 3.23 3.81 1oshA1 TRP 458 HB3 0.14 -0.09 -0.01 -0.04 3.23 3.23 1oshA1 TRP 458 HD1 0.01 0.21 0.05 -0.04 7.22 7.45 1oshA1 TRP 458 HE1 -0.06 -0.04 -0.05 -0.04 10.20 10.00 1oshA1 TRP 458 HE3 -1.18 -0.03 0.00 -0.04 7.59 6.34 1oshA1 TRP 458 HZ2 0.00 -0.04 -0.09 -0.04 7.44 7.27 1oshA1 TRP 458 HZ3 -0.28 -0.08 0.02 -0.04 7.13 6.75 1oshA1 TRP 458 HH2 0.01 0.10 0.02 -0.04 7.19 7.29 1oshA1 ARG 459 H 0.33 0.54 -0.16 -0.55 8.46 8.61 1oshA1 ARG 459 HA 0.44 0.01 0.49 -0.75 4.34 4.53 1oshA1 ARG 459 HB2 0.12 0.12 0.14 -0.04 1.90 2.24 1oshA1 ARG 459 HB3 0.12 -0.06 0.04 -0.04 1.80 1.85 1oshA1 ARG 459 HG2 0.04 -0.10 -0.02 -0.04 1.67 1.55 1oshA1 ARG 459 HG3 0.15 0.22 -0.10 -0.04 1.67 1.90 1oshA1 ARG 459 HD2 -0.07 0.01 -0.07 -0.04 3.22 3.05 1oshA1 ARG 459 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1oshA1 VAL 460 H 0.11 0.54 -0.03 -0.55 8.24 8.31 1oshA1 VAL 460 HA 0.07 0.11 0.56 -0.75 4.13 4.11 1oshA1 VAL 460 HB 0.02 -0.05 0.17 -0.04 2.12 2.22 1oshA1 VAL 460 HG13 0.04 0.03 0.04 -0.04 0.97 1.03 1oshA1 VAL 460 HG23 0.01 0.02 0.00 -0.04 0.95 0.93 1oshA1 ASN 461 H 0.13 0.31 -0.51 -0.55 8.53 7.92 1oshA1 ASN 461 HA -0.02 0.14 0.79 -0.75 4.76 4.92 1oshA1 ASN 461 HB2 0.10 0.10 0.10 -0.04 2.88 3.13 1oshA1 ASN 461 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.82 1oshA1 ASN 461 HD21 -0.08 -0.09 -0.03 -0.04 7.03 6.79 1oshA1 ASN 461 HD22 -0.10 0.30 0.01 -0.04 7.74 7.91 1oshA1 ASP 462 H 0.08 0.21 -0.58 -0.55 8.40 7.55 1oshA1 ASP 462 HA 0.14 -0.18 0.25 -0.75 4.63 4.08 1oshA1 ASP 462 HB2 0.09 0.18 0.16 -0.04 2.71 3.10 1oshA1 ASP 462 HB3 0.04 -0.12 0.07 -0.04 2.70 2.66 1oshA1 HIS 463 H 0.16 0.27 0.07 -0.55 8.41 8.37 1oshA1 HIS 463 HA -0.34 0.03 0.47 -0.75 4.63 4.04 1oshA1 HIS 463 HB2 -0.56 0.04 -0.01 -0.04 3.26 2.69 1oshA1 HIS 463 HB3 -2.30 -0.06 -0.03 -0.04 3.20 0.77 1oshA1 HIS 463 HD2 -0.37 -0.08 0.02 -0.04 6.97 6.50 1oshA1 HIS 463 HE1 -0.18 0.01 -0.03 -0.04 7.75 7.51 1oshA1 LYS 464 H -0.11 0.13 0.10 -0.55 8.42 7.98 1oshA1 LYS 464 HA 0.14 0.16 0.70 -0.75 4.32 4.57 1oshA1 LYS 464 HB2 0.03 0.02 0.06 -0.04 1.87 1.93 1oshA1 LYS 464 HB3 0.10 -0.05 0.10 -0.04 1.79 1.89 1oshA1 LYS 464 HG2 0.09 0.04 -0.16 -0.04 1.46 1.40 1oshA1 LYS 464 HG3 0.08 0.04 -0.03 -0.04 1.46 1.52 1oshA1 LYS 464 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1oshA1 LYS 464 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.61 1oshA1 LYS 464 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.95 1oshA1 LYS 464 HE3 0.04 0.03 -0.03 -0.04 2.99 2.99 1oshA1 PHE 465 H 0.43 0.23 0.12 -0.55 8.34 8.57 1oshA1 PHE 465 HA 0.23 0.03 0.49 -0.75 4.62 4.62 1oshA1 PHE 465 HB2 0.15 0.03 0.09 -0.04 3.15 3.37 1oshA1 PHE 465 HB3 0.09 -0.02 -0.08 -0.04 3.06 3.01 1oshA1 PHE 465 HD2 0.17 0.02 -0.04 -0.04 7.28 7.38 1oshA1 PHE 465 HE2 0.35 0.03 -0.18 -0.04 7.38 7.54 1oshA1 PHE 465 HZ 0.31 0.01 -0.08 -0.04 7.32 7.51 1oshA1 THR 466 H 0.06 0.08 0.16 -0.55 8.28 8.03 1oshA1 THR 466 HA 0.05 0.18 0.36 -0.75 4.39 4.23 1oshA1 THR 466 HB -0.03 0.03 0.14 -0.04 4.32 4.42 1oshA1 THR 466 HG23 -0.05 0.04 0.08 -0.04 1.22 1.25 1oshA1 PRO 467 HA 0.03 0.14 0.39 -0.51 4.44 4.49 1oshA1 PRO 467 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 1oshA1 PRO 467 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1oshA1 PRO 467 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1oshA1 PRO 467 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1oshA1 PRO 467 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 1oshA1 PRO 467 HD3 0.03 0.19 0.21 -0.04 3.65 4.03 1oshA1 LEU 468 H -0.04 0.10 -0.18 -0.55 8.37 7.71 1oshA1 LEU 468 HA -0.05 0.14 0.45 -0.75 4.35 4.13 1oshA1 LEU 468 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 1oshA1 LEU 468 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.51 1oshA1 LEU 468 HG -0.17 -0.00 -0.29 -0.04 1.64 1.14 1oshA1 LEU 468 HD13 -0.07 0.01 0.00 -0.04 0.93 0.83 1oshA1 LEU 468 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.73 1oshA1 LEU 469 H -0.11 0.06 -0.23 -0.55 8.37 7.54 1oshA1 LEU 469 HA -0.50 0.09 0.44 -0.75 4.35 3.63 1oshA1 LEU 469 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1oshA1 LEU 469 HB3 -0.39 0.04 0.01 -0.04 1.64 1.26 1oshA1 LEU 469 HG -0.27 -0.09 0.01 -0.04 1.64 1.25 1oshA1 LEU 469 HD13 -0.31 0.02 0.04 -0.04 0.93 0.63 1oshA1 LEU 469 HD23 -0.93 0.02 -0.16 -0.04 0.89 -0.22 1oshA1 CYS 470 H 0.02 0.57 -0.25 -0.55 8.50 8.29 1oshA1 CYS 470 HA 0.01 -0.13 0.27 -0.75 4.58 3.97 1oshA1 CYS 470 HB2 0.03 0.00 0.05 -0.04 2.97 3.01 1oshA1 CYS 470 HB3 0.03 0.19 -0.07 -0.04 2.97 3.09 1oshA1 GLU 471 H -0.02 0.38 -0.30 -0.55 8.60 8.12 1oshA1 GLU 471 HA 0.01 0.08 0.46 -0.75 4.29 4.09 1oshA1 GLU 471 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 1oshA1 GLU 471 HB3 -0.02 0.07 0.18 -0.04 1.99 2.18 1oshA1 GLU 471 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.22 1oshA1 GLU 471 HG3 0.00 0.04 -0.29 -0.04 2.34 2.06 1oshA1 ILE 472 H -0.07 0.45 -0.06 -0.55 8.25 8.02 1oshA1 ILE 472 HA 0.06 0.09 0.44 -0.75 4.18 4.02 1oshA1 ILE 472 HB -0.25 -0.03 0.09 -0.04 1.89 1.65 1oshA1 ILE 472 HG12 -0.10 0.07 0.04 -0.04 1.49 1.45 1oshA1 ILE 472 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.10 1oshA1 ILE 472 HG23 0.15 -0.01 -0.06 -0.04 0.93 0.97 1oshA1 ILE 472 HD13 -0.00 -0.07 -0.20 -0.04 0.88 0.57 1oshA1 TRP 473 H 0.12 0.56 -0.04 -0.55 7.97 8.06 1oshA1 TRP 473 HA 0.03 0.15 0.67 -0.75 4.62 4.71 1oshA1 TRP 473 HB2 -0.03 0.12 0.00 -0.04 3.23 3.28 1oshA1 TRP 473 HB3 0.01 -0.03 0.02 -0.04 3.23 3.19 1oshA1 TRP 473 HD1 0.02 0.15 -0.42 -0.04 7.22 6.93 1oshA1 TRP 473 HE1 -0.03 0.00 -0.14 -0.04 10.20 9.99 1oshA1 TRP 473 HE3 0.08 0.01 -0.07 -0.04 7.59 7.56 1oshA1 TRP 473 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 1oshA1 TRP 473 HZ3 0.20 -0.02 -0.06 -0.04 7.13 7.21 1oshA1 TRP 473 HH2 0.12 -0.01 -0.03 -0.04 7.19 7.22 1oshA1 ASP 474 H 0.13 0.18 -0.54 -0.55 8.40 7.62 1oshA1 ASP 474 HA 0.05 0.23 0.35 -0.75 4.63 4.50 1oshA1 ASP 474 HB2 0.09 0.03 -0.48 -0.04 2.71 2.30 1oshA1 ASP 474 HB3 0.05 -0.08 0.25 -0.04 2.70 2.88 1oshA1 VAL 475 H 0.03 0.19 -0.07 -0.55 8.24 7.83 1oshA1 VAL 475 HA -0.03 0.25 0.68 -0.75 4.13 4.27 1oshA1 VAL 475 HB -0.29 0.01 -0.01 -0.04 2.12 1.79 1oshA1 VAL 475 HG13 -0.10 0.03 -0.31 -0.04 0.97 0.55 1oshA1 VAL 475 HG23 -0.46 -0.01 -0.15 -0.04 0.95 0.30