============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 -16.718 11.269 15.707 -99.200 -91.000 TYR 11 0.840 -15.158 14.814 12.877 -99.200 -91.000 PHE 26 1.000 -7.434 16.455 10.922 -99.200 -91.000 HIS 30 0.900 -13.015 7.774 18.906 -99.200 -91.000 TRP 35 1.040 -10.465 16.523 22.864 -99.200 -91.000 TRP6 35 1.020 -11.104 18.246 21.381 -99.200 -91.000 TYR 61 0.840 -12.499 -0.744 20.013 -99.200 -91.000 PHE 68 1.000 -9.178 15.315 5.895 -99.200 -91.000 PHE 72 1.000 -10.175 26.393 -2.520 -99.200 -91.000 HIS 76 0.900 -10.326 41.385 -4.449 -99.200 -91.000 PHE 77 1.000 -5.658 34.315 -1.695 -99.200 -91.000 PHE 112 1.000 -26.611 29.812 -7.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xaoA1 SER 258 HA 0.17 -0.08 0.22 -0.75 4.49 4.05 1xaoA1 SER 258 HB2 0.03 -0.03 0.05 -0.04 3.95 3.97 1xaoA1 SER 258 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 1xaoA1 PHE 259 H 0.34 0.10 0.13 -0.55 8.34 8.36 1xaoA1 PHE 259 HA 0.08 0.29 1.00 -0.75 4.62 5.24 1xaoA1 PHE 259 HB2 -0.04 -0.05 0.04 -0.04 3.15 3.06 1xaoA1 PHE 259 HB3 -0.00 -0.01 -0.03 -0.04 3.06 2.98 1xaoA1 PHE 259 HD2 -0.01 -0.05 -0.14 -0.04 7.28 7.04 1xaoA1 PHE 259 HE2 -0.17 0.05 -0.09 -0.04 7.38 7.14 1xaoA1 PHE 259 HZ -0.46 0.09 -0.12 -0.04 7.32 6.80 1xaoA1 LYS 260 H 0.10 0.62 0.37 -0.55 8.42 8.96 1xaoA1 LYS 260 HA 0.05 0.15 0.89 -0.75 4.32 4.65 1xaoA1 LYS 260 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 1xaoA1 LYS 260 HB3 0.02 0.02 -0.00 -0.04 1.79 1.78 1xaoA1 LYS 260 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 1xaoA1 LYS 260 HG3 -0.01 0.05 -0.11 -0.04 1.46 1.34 1xaoA1 LYS 260 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1xaoA1 LYS 260 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1xaoA1 LYS 260 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1xaoA1 LYS 260 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.89 1xaoA1 ARG 261 H 0.03 0.17 0.16 -0.55 8.46 8.27 1xaoA1 ARG 261 HA 0.04 0.24 0.96 -0.75 4.34 4.83 1xaoA1 ARG 261 HB2 0.02 0.00 0.00 -0.04 1.90 1.88 1xaoA1 ARG 261 HB3 0.02 -0.04 0.15 -0.04 1.80 1.89 1xaoA1 ARG 261 HG2 0.02 -0.07 -0.27 -0.04 1.67 1.31 1xaoA1 ARG 261 HG3 0.02 0.07 -0.12 -0.04 1.67 1.60 1xaoA1 ARG 261 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1xaoA1 ARG 261 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1xaoA1 ASP 262 H 0.03 0.77 0.12 -0.55 8.40 8.77 1xaoA1 ASP 262 HA 0.02 0.12 0.81 -0.75 4.63 4.83 1xaoA1 ASP 262 HB2 0.02 0.02 -0.14 -0.04 2.71 2.57 1xaoA1 ASP 262 HB3 0.03 -0.01 0.04 -0.04 2.70 2.73 1xaoA1 GLY 263 H 0.02 0.20 0.01 -0.55 8.43 8.11 1xaoA1 GLY 263 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1xaoA1 GLY 263 HA3 0.02 0.04 0.56 -0.51 4.01 4.11 1xaoA1 ASP 264 H 0.03 0.17 0.24 -0.55 8.40 8.29 1xaoA1 ASP 264 HA 0.04 0.19 0.81 -0.75 4.63 4.91 1xaoA1 ASP 264 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 1xaoA1 ASP 264 HB3 0.06 0.06 0.10 -0.04 2.70 2.87 1xaoA1 ASP 265 H 0.03 0.48 -0.06 -0.55 8.40 8.30 1xaoA1 ASP 265 HA 0.05 0.14 1.00 -0.75 4.63 5.07 1xaoA1 ASP 265 HB2 0.04 0.13 0.15 -0.04 2.71 2.99 1xaoA1 ASP 265 HB3 0.05 0.11 0.09 -0.04 2.70 2.90 1xaoA1 LEU 266 H 0.07 0.52 0.38 -0.55 8.37 8.80 1xaoA1 LEU 266 HA 0.09 0.29 1.02 -0.75 4.35 4.99 1xaoA1 LEU 266 HB2 0.14 0.03 0.10 -0.04 1.64 1.86 1xaoA1 LEU 266 HB3 0.26 -0.00 -0.01 -0.04 1.64 1.85 1xaoA1 LEU 266 HG 0.01 -0.13 -0.35 -0.04 1.64 1.13 1xaoA1 LEU 266 HD13 -0.20 0.07 -0.08 -0.04 0.93 0.69 1xaoA1 LEU 266 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1xaoA1 VAL 267 H 0.12 0.68 0.37 -0.55 8.24 8.85 1xaoA1 VAL 267 HA 0.07 0.30 1.12 -0.75 4.13 4.87 1xaoA1 VAL 267 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 1xaoA1 VAL 267 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1xaoA1 VAL 267 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 1xaoA1 TYR 268 H 0.05 0.69 0.37 -0.55 8.29 8.85 1xaoA1 TYR 268 HA -0.34 0.22 0.98 -0.75 4.56 4.67 1xaoA1 TYR 268 HB2 -0.47 -0.03 -0.13 -0.04 3.06 2.39 1xaoA1 TYR 268 HB3 -0.18 -0.04 0.02 -0.04 2.98 2.74 1xaoA1 TYR 268 HD2 -0.79 0.00 -0.17 -0.04 7.15 6.15 1xaoA1 TYR 268 HE2 -0.24 0.01 -0.09 -0.04 6.85 6.49 1xaoA1 GLU 269 H -0.71 0.27 0.16 -0.55 8.60 7.78 1xaoA1 GLU 269 HA -0.35 0.23 0.96 -0.75 4.29 4.38 1xaoA1 GLU 269 HB2 -0.35 0.00 0.20 -0.04 2.09 1.89 1xaoA1 GLU 269 HB3 -0.24 0.04 0.02 -0.04 1.99 1.76 1xaoA1 GLU 269 HG2 -0.18 -0.01 -0.13 -0.04 2.34 1.98 1xaoA1 GLU 269 HG3 -0.22 0.02 -0.00 -0.04 2.34 2.09 1xaoA1 ALA 270 H -0.46 0.48 0.24 -0.55 8.40 8.11 1xaoA1 ALA 270 HA -0.32 0.17 0.89 -0.75 4.34 4.33 1xaoA1 ALA 270 HB3 -0.38 -0.01 -0.09 -0.04 1.41 0.88 1xaoA1 GLU 271 H -0.09 0.22 0.19 -0.55 8.60 8.38 1xaoA1 GLU 271 HA -0.02 0.30 1.08 -0.75 4.29 4.90 1xaoA1 GLU 271 HB2 -0.06 0.02 -0.05 -0.04 2.09 1.96 1xaoA1 GLU 271 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.01 1xaoA1 GLU 271 HG2 0.00 -0.01 -0.23 -0.04 2.34 2.07 1xaoA1 GLU 271 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1xaoA1 ILE 272 H 0.03 0.62 0.35 -0.55 8.25 8.70 1xaoA1 ILE 272 HA 0.01 0.16 0.88 -0.75 4.18 4.48 1xaoA1 ILE 272 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 1xaoA1 ILE 272 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 1xaoA1 ILE 272 HG13 -0.03 -0.00 -0.27 -0.04 1.21 0.87 1xaoA1 ILE 272 HG23 -0.11 0.00 -0.28 -0.04 0.93 0.50 1xaoA1 ILE 272 HD13 -0.26 0.00 -0.24 -0.04 0.88 0.35 1xaoA1 ASP 273 H 0.01 0.13 0.16 -0.55 8.40 8.15 1xaoA1 ASP 273 HA -0.01 0.21 0.69 -0.75 4.63 4.77 1xaoA1 ASP 273 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 1xaoA1 ASP 273 HB3 -0.05 -0.10 0.09 -0.04 2.70 2.59 1xaoA1 LEU 274 H -0.12 0.48 0.26 -0.55 8.37 8.45 1xaoA1 LEU 274 HA -0.14 0.09 0.32 -0.75 4.35 3.88 1xaoA1 LEU 274 HB2 -0.53 0.12 0.12 -0.04 1.64 1.30 1xaoA1 LEU 274 HB3 -0.34 -0.06 0.16 -0.04 1.64 1.35 1xaoA1 LEU 274 HG -0.29 -0.01 -0.23 -0.04 1.64 1.07 1xaoA1 LEU 274 HD13 -0.35 0.01 0.01 -0.04 0.93 0.56 1xaoA1 LEU 274 HD23 -0.83 0.00 -0.00 -0.04 0.89 0.02 1xaoA1 LEU 275 H -0.12 0.07 -0.18 -0.55 8.37 7.60 1xaoA1 LEU 275 HA -0.08 0.10 0.34 -0.75 4.35 3.95 1xaoA1 LEU 275 HB2 -0.07 0.00 0.08 -0.04 1.64 1.61 1xaoA1 LEU 275 HB3 -0.05 -0.07 0.06 -0.04 1.64 1.54 1xaoA1 LEU 275 HG -0.02 0.10 -0.23 -0.04 1.64 1.44 1xaoA1 LEU 275 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1xaoA1 LEU 275 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1xaoA1 THR 276 H -0.04 0.06 -0.23 -0.55 8.28 7.52 1xaoA1 THR 276 HA -0.01 0.44 0.28 -0.75 4.39 4.34 1xaoA1 THR 276 HB -0.01 0.02 0.04 -0.04 4.32 4.33 1xaoA1 THR 276 HG23 0.05 0.00 -0.37 -0.04 1.22 0.86 1xaoA1 ALA 277 H -0.07 0.36 -0.30 -0.55 8.40 7.84 1xaoA1 ALA 277 HA -0.13 -0.00 0.30 -0.75 4.34 3.75 1xaoA1 ALA 277 HB3 -0.08 0.09 0.02 -0.04 1.41 1.39 1xaoA1 ILE 278 H -0.07 0.41 -0.18 -0.55 8.25 7.86 1xaoA1 ILE 278 HA -0.05 0.17 1.03 -0.75 4.18 4.57 1xaoA1 ILE 278 HB -0.04 -0.01 0.07 -0.04 1.89 1.86 1xaoA1 ILE 278 HG12 -0.10 0.26 0.06 -0.04 1.49 1.67 1xaoA1 ILE 278 HG13 -0.06 0.05 -0.16 -0.04 1.21 1.00 1xaoA1 ILE 278 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1xaoA1 ILE 278 HD13 -0.09 -0.03 -0.07 -0.04 0.88 0.64 1xaoA1 ALA 279 H -0.04 0.48 -0.01 -0.55 8.40 8.29 1xaoA1 ALA 279 HA -0.02 0.12 0.95 -0.75 4.34 4.64 1xaoA1 ALA 279 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1xaoA1 GLY 280 H -0.03 0.30 -0.13 -0.55 8.43 8.02 1xaoA1 GLY 280 HA2 -0.00 0.04 0.14 -0.51 4.01 3.68 1xaoA1 GLY 280 HA3 0.00 0.07 0.42 -0.51 4.01 3.99 1xaoA1 GLY 281 H 0.03 0.69 0.36 -0.55 8.43 8.96 1xaoA1 GLY 281 HA2 0.03 0.02 0.33 -0.51 4.01 3.89 1xaoA1 GLY 281 HA3 0.05 0.03 0.63 -0.51 4.01 4.21 1xaoA1 GLU 282 H 0.09 0.23 0.23 -0.55 8.60 8.60 1xaoA1 GLU 282 HA 0.08 0.30 1.09 -0.75 4.29 5.01 1xaoA1 GLU 282 HB2 0.05 -0.06 0.02 -0.04 2.09 2.05 1xaoA1 GLU 282 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 1xaoA1 GLU 282 HG2 0.03 -0.04 -0.54 -0.04 2.34 1.75 1xaoA1 GLU 282 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.18 1xaoA1 PHE 283 H -0.09 0.73 0.40 -0.55 8.34 8.82 1xaoA1 PHE 283 HA 0.10 0.09 0.62 -0.75 4.62 4.67 1xaoA1 PHE 283 HB2 0.13 0.04 0.14 -0.04 3.15 3.42 1xaoA1 PHE 283 HB3 0.12 0.01 -0.15 -0.04 3.06 3.00 1xaoA1 PHE 283 HD2 0.14 0.04 -0.26 -0.04 7.28 7.15 1xaoA1 PHE 283 HE2 0.18 0.01 -0.24 -0.04 7.38 7.30 1xaoA1 PHE 283 HZ 0.27 -0.00 -0.20 -0.04 7.32 7.35 1xaoA1 ALA 284 H 0.31 0.27 0.24 -0.55 8.40 8.67 1xaoA1 ALA 284 HA -0.04 0.24 0.93 -0.75 4.34 4.72 1xaoA1 ALA 284 HB3 0.24 -0.01 -0.01 -0.04 1.41 1.60 1xaoA1 LEU 285 H 0.10 0.54 0.32 -0.55 8.37 8.79 1xaoA1 LEU 285 HA -0.08 0.08 0.54 -0.75 4.35 4.14 1xaoA1 LEU 285 HB2 -0.42 0.08 0.04 -0.04 1.64 1.30 1xaoA1 LEU 285 HB3 0.05 0.12 -0.09 -0.04 1.64 1.68 1xaoA1 LEU 285 HG -0.56 0.02 -0.18 -0.04 1.64 0.88 1xaoA1 LEU 285 HD13 0.08 0.01 -0.19 -0.04 0.93 0.78 1xaoA1 LEU 285 HD23 -0.15 0.00 -0.33 -0.04 0.89 0.37 1xaoA1 GLU 286 H -0.79 0.18 0.13 -0.55 8.60 7.57 1xaoA1 GLU 286 HA -1.30 0.09 0.68 -0.75 4.29 3.01 1xaoA1 GLU 286 HB2 -1.80 -0.06 0.07 -0.04 2.09 0.26 1xaoA1 GLU 286 HB3 -0.56 0.01 0.08 -0.04 1.99 1.48 1xaoA1 GLU 286 HG2 -0.44 0.17 -0.15 -0.04 2.34 1.87 1xaoA1 GLU 286 HG3 -1.03 0.03 -0.13 -0.04 2.34 1.17 1xaoA1 HIS 287 H -0.25 0.78 0.31 -0.55 8.41 8.71 1xaoA1 HIS 287 HA -0.36 0.12 0.50 -0.75 4.63 4.13 1xaoA1 HIS 287 HB2 -0.20 0.06 0.06 -0.04 3.26 3.14 1xaoA1 HIS 287 HB3 -0.23 -0.12 0.09 -0.04 3.20 2.89 1xaoA1 HIS 287 HD2 -0.26 0.02 0.03 -0.04 6.97 6.71 1xaoA1 HIS 287 HE1 -0.29 0.12 -0.04 -0.04 7.75 7.49 1xaoA1 VAL 288 H -1.50 0.20 0.12 -0.55 8.24 6.51 1xaoA1 VAL 288 HA -0.44 0.13 0.35 -0.75 4.13 3.42 1xaoA1 VAL 288 HB -0.40 0.02 0.06 -0.04 2.12 1.77 1xaoA1 VAL 288 HG13 -0.96 0.01 0.03 -0.04 0.97 0.01 1xaoA1 VAL 288 HG23 -0.84 0.01 -0.08 -0.04 0.95 0.00 1xaoA1 SER 289 H -0.40 -0.01 -0.43 -0.55 8.46 7.07 1xaoA1 SER 289 HA -0.13 0.15 0.50 -0.75 4.49 4.25 1xaoA1 SER 289 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 1xaoA1 SER 289 HB3 0.01 0.06 0.04 -0.04 3.93 3.99 1xaoA1 GLY 290 H -0.15 0.44 -0.34 -0.55 8.43 7.84 1xaoA1 GLY 290 HA2 -0.07 0.05 0.25 -0.51 4.01 3.72 1xaoA1 GLY 290 HA3 -0.01 0.18 0.78 -0.51 4.01 4.44 1xaoA1 ASP 291 H -0.00 -0.01 -0.28 -0.55 8.40 7.56 1xaoA1 ASP 291 HA 0.13 0.12 0.52 -0.75 4.63 4.65 1xaoA1 ASP 291 HB2 -0.01 -0.06 -0.04 -0.04 2.71 2.57 1xaoA1 ASP 291 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 1xaoA1 TRP 292 H 0.33 0.16 0.17 -0.55 7.97 8.08 1xaoA1 TRP 292 HA -0.00 0.19 0.99 -0.75 4.62 5.05 1xaoA1 TRP 292 HB2 -0.01 -0.03 0.10 -0.04 3.23 3.24 1xaoA1 TRP 292 HB3 -0.01 0.02 -0.13 -0.04 3.23 3.07 1xaoA1 TRP 292 HD1 0.00 0.04 -0.03 -0.04 7.22 7.18 1xaoA1 TRP 292 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 1xaoA1 TRP 292 HE3 0.01 0.01 -0.24 -0.04 7.59 7.33 1xaoA1 TRP 292 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 1xaoA1 TRP 292 HZ3 0.05 0.04 -0.18 -0.04 7.13 6.99 1xaoA1 TRP 292 HH2 0.04 0.02 -0.03 -0.04 7.19 7.17 1xaoA1 LEU 293 H -0.00 0.70 0.34 -0.55 8.37 8.86 1xaoA1 LEU 293 HA -0.01 0.13 0.79 -0.75 4.35 4.51 1xaoA1 LEU 293 HB2 -0.07 -0.04 0.08 -0.04 1.64 1.56 1xaoA1 LEU 293 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 1xaoA1 LEU 293 HG -0.11 0.03 -0.03 -0.04 1.64 1.50 1xaoA1 LEU 293 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.66 1xaoA1 LEU 293 HD23 -0.20 0.01 -0.21 -0.04 0.89 0.45 1xaoA1 LYS 294 H -0.02 0.24 0.13 -0.55 8.42 8.22 1xaoA1 LYS 294 HA -0.04 0.15 0.93 -0.75 4.32 4.60 1xaoA1 LYS 294 HB2 0.02 -0.00 -0.03 -0.04 1.87 1.82 1xaoA1 LYS 294 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 1xaoA1 LYS 294 HG2 -0.04 0.03 -0.19 -0.04 1.46 1.22 1xaoA1 LYS 294 HG3 -0.00 -0.00 -0.06 -0.04 1.46 1.36 1xaoA1 LYS 294 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xaoA1 LYS 294 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1xaoA1 LYS 294 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1xaoA1 LYS 294 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1xaoA1 VAL 295 H -0.37 0.83 0.35 -0.55 8.24 8.50 1xaoA1 VAL 295 HA -0.17 0.17 1.03 -0.75 4.13 4.41 1xaoA1 VAL 295 HB -1.56 -0.03 -0.01 -0.04 2.12 0.49 1xaoA1 VAL 295 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 1xaoA1 VAL 295 HG23 -0.37 0.01 -0.25 -0.04 0.95 0.30 1xaoA1 GLY 296 H -0.05 0.19 0.17 -0.55 8.43 8.19 1xaoA1 GLY 296 HA2 0.01 0.22 1.06 -0.51 4.01 4.79 1xaoA1 GLY 296 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 1xaoA1 ILE 297 H 0.07 0.83 0.29 -0.55 8.25 8.90 1xaoA1 ILE 297 HA 0.06 0.11 0.83 -0.75 4.18 4.42 1xaoA1 ILE 297 HB 0.06 -0.13 0.04 -0.04 1.89 1.82 1xaoA1 ILE 297 HG12 0.16 0.04 -0.17 -0.04 1.49 1.47 1xaoA1 ILE 297 HG13 0.31 -0.06 -0.32 -0.04 1.21 1.09 1xaoA1 ILE 297 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.77 1xaoA1 ILE 297 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.60 1xaoA1 VAL 298 H 0.02 0.15 0.08 -0.55 8.24 7.94 1xaoA1 VAL 298 HA 0.01 0.10 0.48 -0.75 4.13 3.97 1xaoA1 VAL 298 HB 0.01 -0.04 0.08 -0.04 2.12 2.12 1xaoA1 VAL 298 HG13 0.00 0.06 -0.10 -0.04 0.97 0.90 1xaoA1 VAL 298 HG23 0.01 0.00 0.01 -0.04 0.95 0.94 1xaoA1 PRO 299 HA -0.01 0.06 0.10 -0.51 4.44 4.09 1xaoA1 PRO 299 HB2 -0.00 -0.06 0.10 -0.04 2.28 2.27 1xaoA1 PRO 299 HB3 -0.00 0.11 0.09 -0.04 2.02 2.17 1xaoA1 PRO 299 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 1xaoA1 PRO 299 HG3 0.00 0.22 0.17 -0.04 2.03 2.38 1xaoA1 PRO 299 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 1xaoA1 PRO 299 HD3 0.01 0.16 0.28 -0.04 3.65 4.06 1xaoA1 GLY 300 H -0.01 0.20 -0.05 -0.55 8.43 8.01 1xaoA1 GLY 300 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1xaoA1 GLY 300 HA3 -0.01 0.16 0.79 -0.51 4.01 4.44 1xaoA1 GLU 301 H -0.01 0.61 -0.28 -0.55 8.60 8.37 1xaoA1 GLU 301 HA -0.01 0.09 0.81 -0.75 4.29 4.42 1xaoA1 GLU 301 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.20 1xaoA1 GLU 301 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.98 1xaoA1 GLU 301 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.16 1xaoA1 GLU 301 HG3 -0.00 0.04 -0.13 -0.04 2.34 2.21 1xaoA1 VAL 302 H -0.02 0.18 0.05 -0.55 8.24 7.90 1xaoA1 VAL 302 HA -0.06 0.24 0.45 -0.75 4.13 4.01 1xaoA1 VAL 302 HB -0.03 -0.07 0.07 -0.04 2.12 2.05 1xaoA1 VAL 302 HG13 -0.04 -0.02 -0.29 -0.04 0.97 0.58 1xaoA1 VAL 302 HG23 -0.03 0.02 0.03 -0.04 0.95 0.94 1xaoA1 ILE 303 H -0.11 0.78 0.29 -0.55 8.25 8.67 1xaoA1 ILE 303 HA -0.16 0.10 0.80 -0.75 4.18 4.17 1xaoA1 ILE 303 HB -0.28 -0.07 0.12 -0.04 1.89 1.62 1xaoA1 ILE 303 HG12 -0.22 0.15 -0.08 -0.04 1.49 1.30 1xaoA1 ILE 303 HG13 -0.59 -0.09 -0.13 -0.04 1.21 0.36 1xaoA1 ILE 303 HG23 -0.66 -0.01 -0.24 -0.04 0.93 -0.02 1xaoA1 ILE 303 HD13 -0.32 0.02 -0.17 -0.04 0.88 0.38 1xaoA1 ALA 304 H -0.05 0.13 0.06 -0.55 8.40 8.00 1xaoA1 ALA 304 HA -0.00 0.21 0.79 -0.75 4.34 4.59 1xaoA1 ALA 304 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1xaoA1 PRO 305 HA 0.04 -0.01 0.43 -0.51 4.44 4.39 1xaoA1 PRO 305 HB2 -0.00 0.03 0.12 -0.04 2.28 2.38 1xaoA1 PRO 305 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1xaoA1 PRO 305 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1xaoA1 PRO 305 HG3 0.09 0.03 0.09 -0.04 2.03 2.19 1xaoA1 PRO 305 HD2 0.03 0.11 0.18 -0.04 3.68 3.95 1xaoA1 PRO 305 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 1xaoA1 GLY 306 H 0.04 0.51 0.35 -0.55 8.43 8.80 1xaoA1 GLY 306 HA2 0.02 0.03 0.40 -0.51 4.01 3.94 1xaoA1 GLY 306 HA3 0.01 0.00 0.45 -0.51 4.01 3.96 1xaoA1 MET 307 H 0.07 0.45 -0.50 -0.55 8.47 7.94 1xaoA1 MET 307 HA 0.05 0.01 0.37 -0.75 4.52 4.20 1xaoA1 MET 307 HB2 0.03 -0.05 0.06 -0.04 2.15 2.14 1xaoA1 MET 307 HB3 0.06 0.01 0.08 -0.04 2.03 2.14 1xaoA1 MET 307 HG2 0.09 0.10 -0.17 -0.04 2.63 2.61 1xaoA1 MET 307 HG3 0.04 -0.03 0.11 -0.04 2.56 2.64 1xaoA1 MET 307 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1xaoA1 ARG 308 H 0.08 0.13 0.24 -0.55 8.46 8.35 1xaoA1 ARG 308 HA 0.12 0.41 1.16 -0.75 4.34 5.28 1xaoA1 ARG 308 HB2 0.05 -0.07 0.09 -0.04 1.90 1.94 1xaoA1 ARG 308 HB3 0.05 -0.01 0.01 -0.04 1.80 1.81 1xaoA1 ARG 308 HG2 0.02 0.03 -0.08 -0.04 1.67 1.61 1xaoA1 ARG 308 HG3 0.03 0.07 -0.07 -0.04 1.67 1.67 1xaoA1 ARG 308 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.14 1xaoA1 ARG 308 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 1xaoA1 LYS 309 H 0.14 0.56 0.38 -0.55 8.42 8.95 1xaoA1 LYS 309 HA 0.12 0.14 0.77 -0.75 4.32 4.59 1xaoA1 LYS 309 HB2 0.43 -0.02 -0.02 -0.04 1.87 2.22 1xaoA1 LYS 309 HB3 0.21 0.00 0.04 -0.04 1.79 2.00 1xaoA1 LYS 309 HG2 0.22 -0.02 -0.50 -0.04 1.46 1.12 1xaoA1 LYS 309 HG3 0.18 0.00 -0.12 -0.04 1.46 1.47 1xaoA1 LYS 309 HD2 0.09 -0.04 0.05 -0.04 1.69 1.75 1xaoA1 LYS 309 HD3 0.09 0.08 0.19 -0.04 1.68 2.00 1xaoA1 LYS 309 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1xaoA1 LYS 309 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1xaoA1 VAL 310 H 0.09 0.22 0.18 -0.55 8.24 8.18 1xaoA1 VAL 310 HA 0.07 0.33 1.26 -0.75 4.13 5.05 1xaoA1 VAL 310 HB 0.05 -0.01 0.06 -0.04 2.12 2.17 1xaoA1 VAL 310 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 1xaoA1 VAL 310 HG23 0.05 -0.00 -0.22 -0.04 0.95 0.74 1xaoA1 ILE 311 H 0.06 0.87 0.32 -0.55 8.25 8.96 1xaoA1 ILE 311 HA 0.03 0.15 0.87 -0.75 4.18 4.47 1xaoA1 ILE 311 HB 0.03 -0.04 0.18 -0.04 1.89 2.01 1xaoA1 ILE 311 HG12 0.05 0.06 -0.08 -0.04 1.49 1.49 1xaoA1 ILE 311 HG13 0.10 -0.02 -0.22 -0.04 1.21 1.03 1xaoA1 ILE 311 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1xaoA1 ILE 311 HD13 0.03 -0.00 -0.12 -0.04 0.88 0.75 1xaoA1 GLU 312 H 0.02 0.20 0.07 -0.55 8.60 8.33 1xaoA1 GLU 312 HA 0.02 -0.04 0.44 -0.75 4.29 3.96 1xaoA1 GLU 312 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1xaoA1 GLU 312 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1xaoA1 GLU 312 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1xaoA1 GLU 312 HG3 0.03 0.10 -0.12 -0.04 2.34 2.30 1xaoA1 GLY 313 H 0.03 0.10 0.13 -0.55 8.43 8.14 1xaoA1 GLY 313 HA2 0.08 0.29 0.26 -0.51 4.01 4.13 1xaoA1 GLY 313 HA3 0.04 0.04 0.42 -0.51 4.01 4.00 1xaoA1 LYS 314 H -0.02 0.06 -0.11 -0.55 8.42 7.80 1xaoA1 LYS 314 HA -0.22 0.24 0.81 -0.75 4.32 4.40 1xaoA1 LYS 314 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.76 1xaoA1 LYS 314 HB3 -0.33 -0.07 0.14 -0.04 1.79 1.49 1xaoA1 LYS 314 HG2 -0.12 0.13 -0.33 -0.04 1.46 1.10 1xaoA1 LYS 314 HG3 -0.19 -0.07 -0.09 -0.04 1.46 1.07 1xaoA1 LYS 314 HD2 -0.59 -0.09 -0.04 -0.04 1.69 0.92 1xaoA1 LYS 314 HD3 -0.27 0.21 -0.17 -0.04 1.68 1.41 1xaoA1 LYS 314 HE2 -0.11 0.09 -0.10 -0.04 2.99 2.82 1xaoA1 LYS 314 HE3 -0.17 -0.07 -0.07 -0.04 2.99 2.64 1xaoA1 GLY 315 H 0.01 0.57 -0.65 -0.55 8.43 7.81 1xaoA1 GLY 315 HA2 0.04 0.07 0.47 -0.51 4.01 4.07 1xaoA1 GLY 315 HA3 0.05 -0.04 -0.00 -0.51 4.01 3.51 1xaoA1 MET 316 H 0.06 0.66 0.13 -0.55 8.47 8.77 1xaoA1 MET 316 HA 0.05 0.20 0.66 -0.75 4.52 4.68 1xaoA1 MET 316 HB2 0.06 -0.06 0.06 -0.04 2.15 2.16 1xaoA1 MET 316 HB3 0.05 0.01 0.10 -0.04 2.03 2.15 1xaoA1 MET 316 HG2 0.01 -0.10 -0.37 -0.04 2.63 2.13 1xaoA1 MET 316 HG3 0.02 0.07 -0.17 -0.04 2.56 2.43 1xaoA1 MET 316 HE3 -0.09 0.01 -0.23 -0.04 2.10 1.75 1xaoA1 PRO 317 HA -0.01 0.19 0.37 -0.51 4.44 4.48 1xaoA1 PRO 317 HB2 0.03 -0.00 0.10 -0.04 2.28 2.37 1xaoA1 PRO 317 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 1xaoA1 PRO 317 HG2 0.10 0.02 0.06 -0.04 2.03 2.17 1xaoA1 PRO 317 HG3 0.36 0.08 0.04 -0.04 2.03 2.46 1xaoA1 PRO 317 HD2 0.09 0.09 0.15 -0.04 3.68 3.97 1xaoA1 PRO 317 HD3 0.15 0.15 0.17 -0.04 3.65 4.08 1xaoA1 TYR 324 HA 0.00 0.13 0.81 -0.75 4.56 4.75 1xaoA1 TYR 324 HB2 -0.00 -0.08 0.11 -0.04 3.06 3.05 1xaoA1 TYR 324 HB3 0.01 0.02 -0.17 -0.04 2.98 2.79 1xaoA1 TYR 324 HD2 -0.00 0.03 -0.43 -0.04 7.15 6.72 1xaoA1 TYR 324 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.69 1xaoA1 GLY 325 H 0.19 0.58 0.09 -0.55 8.43 8.75 1xaoA1 GLY 325 HA2 0.07 0.07 0.51 -0.51 4.01 4.14 1xaoA1 GLY 325 HA3 0.07 0.25 0.38 -0.51 4.01 4.21 1xaoA1 ASN 326 H 0.05 0.13 0.17 -0.55 8.53 8.33 1xaoA1 ASN 326 HA 0.04 0.05 1.11 -0.75 4.76 5.19 1xaoA1 ASN 326 HB2 0.04 0.00 -0.02 -0.04 2.88 2.86 1xaoA1 ASN 326 HB3 0.04 0.11 -0.03 -0.04 2.79 2.87 1xaoA1 ASN 326 HD21 0.03 0.07 -0.04 -0.04 7.03 7.05 1xaoA1 ASN 326 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 1xaoA1 LEU 327 H 0.04 0.65 0.27 -0.55 8.37 8.78 1xaoA1 LEU 327 HA 0.10 0.19 0.93 -0.75 4.35 4.82 1xaoA1 LEU 327 HB2 0.09 0.18 -0.04 -0.04 1.64 1.83 1xaoA1 LEU 327 HB3 0.05 -0.05 0.18 -0.04 1.64 1.77 1xaoA1 LEU 327 HG 0.12 -0.04 -0.41 -0.04 1.64 1.27 1xaoA1 LEU 327 HD13 0.28 0.07 -0.13 -0.04 0.93 1.11 1xaoA1 LEU 327 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.88 1xaoA1 ILE 328 H 0.08 0.87 0.41 -0.55 8.25 9.06 1xaoA1 ILE 328 HA 0.06 0.23 1.05 -0.75 4.18 4.76 1xaoA1 ILE 328 HB 0.04 -0.02 0.19 -0.04 1.89 2.06 1xaoA1 ILE 328 HG12 0.04 0.00 -0.12 -0.04 1.49 1.38 1xaoA1 ILE 328 HG13 0.05 -0.05 -0.22 -0.04 1.21 0.95 1xaoA1 ILE 328 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 1xaoA1 ILE 328 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 1xaoA1 ILE 329 H 0.05 0.63 0.31 -0.55 8.25 8.69 1xaoA1 ILE 329 HA -0.07 0.27 1.01 -0.75 4.18 4.64 1xaoA1 ILE 329 HB -0.09 -0.06 0.05 -0.04 1.89 1.75 1xaoA1 ILE 329 HG12 0.10 -0.03 -0.23 -0.04 1.49 1.28 1xaoA1 ILE 329 HG13 0.22 -0.01 -0.17 -0.04 1.21 1.21 1xaoA1 ILE 329 HG23 -0.74 0.01 -0.21 -0.04 0.93 -0.05 1xaoA1 ILE 329 HD13 0.17 0.01 -0.19 -0.04 0.88 0.82 1xaoA1 LYS 330 H -0.23 0.62 0.37 -0.55 8.42 8.63 1xaoA1 LYS 330 HA -0.05 0.27 0.86 -0.75 4.32 4.65 1xaoA1 LYS 330 HB2 -0.15 -0.06 0.12 -0.04 1.87 1.74 1xaoA1 LYS 330 HB3 -0.07 0.05 -0.03 -0.04 1.79 1.69 1xaoA1 LYS 330 HG2 -0.03 0.06 -0.08 -0.04 1.46 1.37 1xaoA1 LYS 330 HG3 -0.05 -0.05 -0.18 -0.04 1.46 1.14 1xaoA1 LYS 330 HD2 -0.07 -0.03 -0.10 -0.04 1.69 1.44 1xaoA1 LYS 330 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.56 1xaoA1 LYS 330 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 1xaoA1 LYS 330 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.81 1xaoA1 PHE 331 H 0.15 0.68 0.12 -0.55 8.34 8.74 1xaoA1 PHE 331 HA -0.11 0.31 0.96 -0.75 4.62 5.02 1xaoA1 PHE 331 HB2 -0.05 0.08 0.00 -0.04 3.15 3.14 1xaoA1 PHE 331 HB3 -0.08 -0.03 -0.22 -0.04 3.06 2.68 1xaoA1 PHE 331 HD2 -0.14 0.10 -0.22 -0.04 7.28 6.98 1xaoA1 PHE 331 HE2 -0.47 -0.03 -0.21 -0.04 7.38 6.62 1xaoA1 PHE 331 HZ 0.13 -0.02 -0.20 -0.04 7.32 7.19 1xaoA1 THR 332 H 0.04 0.63 0.41 -0.55 8.28 8.81 1xaoA1 THR 332 HA 0.02 0.05 0.86 -0.75 4.39 4.56 1xaoA1 THR 332 HB -0.05 0.04 0.10 -0.04 4.32 4.38 1xaoA1 THR 332 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 1xaoA1 ILE 333 H 0.04 0.16 0.11 -0.55 8.25 8.02 1xaoA1 ILE 333 HA 0.06 0.35 1.05 -0.75 4.18 4.88 1xaoA1 ILE 333 HB 0.21 -0.03 0.06 -0.04 1.89 2.09 1xaoA1 ILE 333 HG12 0.02 0.05 -0.36 -0.04 1.49 1.16 1xaoA1 ILE 333 HG13 0.06 -0.13 -0.41 -0.04 1.21 0.70 1xaoA1 ILE 333 HG23 0.09 0.02 -0.28 -0.04 0.93 0.72 1xaoA1 ILE 333 HD13 0.04 0.02 -0.26 -0.04 0.88 0.63 1xaoA1 LYS 334 H 0.05 0.58 0.24 -0.55 8.42 8.74 1xaoA1 LYS 334 HA 0.09 0.09 0.66 -0.75 4.32 4.40 1xaoA1 LYS 334 HB2 0.03 0.01 -0.01 -0.04 1.87 1.86 1xaoA1 LYS 334 HB3 0.02 -0.12 0.05 -0.04 1.79 1.71 1xaoA1 LYS 334 HG2 0.03 0.09 -0.15 -0.04 1.46 1.40 1xaoA1 LYS 334 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1xaoA1 LYS 334 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1xaoA1 LYS 334 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.59 1xaoA1 LYS 334 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1xaoA1 LYS 334 HE3 0.01 -0.08 -0.07 -0.04 2.99 2.81 1xaoA1 PHE 335 H 0.23 0.16 0.21 -0.55 8.34 8.39 1xaoA1 PHE 335 HA -0.11 0.07 0.81 -0.75 4.62 4.63 1xaoA1 PHE 335 HB2 -0.06 -0.03 0.14 -0.04 3.15 3.16 1xaoA1 PHE 335 HB3 -0.10 0.17 0.05 -0.04 3.06 3.14 1xaoA1 PHE 335 HD2 -0.06 -0.02 -0.24 -0.04 7.28 6.92 1xaoA1 PHE 335 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.26 1xaoA1 PHE 335 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 1xaoA1 PRO 336 HA -0.08 0.04 0.47 -0.51 4.44 4.36 1xaoA1 PRO 336 HB2 -0.78 0.09 0.00 -0.04 2.28 1.56 1xaoA1 PRO 336 HB3 -0.34 0.02 0.14 -0.04 2.02 1.79 1xaoA1 PRO 336 HG2 -0.99 0.04 0.07 -0.04 2.03 1.11 1xaoA1 PRO 336 HG3 -0.39 -0.01 0.09 -0.04 2.03 1.67 1xaoA1 PRO 336 HD2 -0.42 0.13 0.18 -0.04 3.68 3.52 1xaoA1 PRO 336 HD3 -0.48 0.08 0.28 -0.04 3.65 3.49 1xaoA1 GLU 337 H 0.04 0.07 0.14 -0.55 8.60 8.31 1xaoA1 GLU 337 HA 0.05 0.14 0.61 -0.75 4.29 4.34 1xaoA1 GLU 337 HB2 0.08 0.06 0.04 -0.04 2.09 2.22 1xaoA1 GLU 337 HB3 0.05 -0.06 0.15 -0.04 1.99 2.09 1xaoA1 GLU 337 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1xaoA1 GLU 337 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1xaoA1 ASN 338 H 0.02 0.09 0.12 -0.55 8.53 8.21 1xaoA1 ASN 338 HA -0.04 0.04 0.39 -0.75 4.76 4.40 1xaoA1 ASN 338 HB2 -0.17 0.01 0.07 -0.04 2.88 2.76 1xaoA1 ASN 338 HB3 -0.74 -0.00 0.07 -0.04 2.79 2.08 1xaoA1 ASN 338 HD21 -0.02 0.02 0.03 -0.04 7.03 7.03 1xaoA1 ASN 338 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70 1xaoA1 HIS 339 H -0.28 0.10 0.17 -0.55 8.41 7.86 1xaoA1 HIS 339 HA -0.10 0.02 0.38 -0.75 4.63 4.17 1xaoA1 HIS 339 HB2 0.02 0.17 0.06 -0.04 3.26 3.47 1xaoA1 HIS 339 HB3 -0.03 -0.01 0.16 -0.04 3.20 3.29 1xaoA1 HIS 339 HD2 0.02 0.06 -0.16 -0.04 6.97 6.85 1xaoA1 HIS 339 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1xaoA1 PHE 340 H 0.04 0.12 -0.13 -0.55 8.34 7.81 1xaoA1 PHE 340 HA 0.03 0.13 0.46 -0.75 4.62 4.49 1xaoA1 PHE 340 HB2 0.00 -0.05 0.12 -0.04 3.15 3.18 1xaoA1 PHE 340 HB3 0.01 0.18 0.04 -0.04 3.06 3.25 1xaoA1 PHE 340 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.23 1xaoA1 PHE 340 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.24 1xaoA1 PHE 340 HZ -0.03 0.02 -0.06 -0.04 7.32 7.22 1xaoA1 THR 341 H -0.49 0.12 -0.30 -0.55 8.28 7.07 1xaoA1 THR 341 HA -0.09 0.16 0.51 -0.75 4.39 4.21 1xaoA1 THR 341 HB -0.44 -0.00 -0.12 -0.04 4.32 3.72 1xaoA1 THR 341 HG23 -0.04 -0.08 0.12 -0.04 1.22 1.18 1xaoA1 SER 342 H -0.08 0.12 0.14 -0.55 8.46 8.10 1xaoA1 SER 342 HA -0.07 0.22 0.63 -0.75 4.49 4.52 1xaoA1 SER 342 HB2 -0.04 0.03 0.16 -0.04 3.95 4.06 1xaoA1 SER 342 HB3 -0.04 0.12 0.13 -0.04 3.93 4.10 1xaoA1 GLU 343 H -0.04 0.22 0.19 -0.55 8.60 8.42 1xaoA1 GLU 343 HA -0.05 0.12 0.38 -0.75 4.29 3.99 1xaoA1 GLU 343 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 1xaoA1 GLU 343 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 1xaoA1 GLU 343 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.33 1xaoA1 GLU 343 HG3 -0.02 0.00 -0.22 -0.04 2.34 2.07 1xaoA1 GLU 344 H -0.03 0.07 -0.18 -0.55 8.60 7.92 1xaoA1 GLU 344 HA -0.02 0.13 0.39 -0.75 4.29 4.04 1xaoA1 GLU 344 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 1xaoA1 GLU 344 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1xaoA1 GLU 344 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 1xaoA1 GLU 344 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1xaoA1 ASN 345 H -0.04 0.09 -0.26 -0.55 8.53 7.77 1xaoA1 ASN 345 HA -0.01 0.11 0.49 -0.75 4.76 4.59 1xaoA1 ASN 345 HB2 -0.06 0.03 0.12 -0.04 2.88 2.93 1xaoA1 ASN 345 HB3 -0.01 0.06 -0.02 -0.04 2.79 2.78 1xaoA1 ASN 345 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 1xaoA1 ASN 345 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 1xaoA1 LEU 346 H -0.06 0.39 -0.18 -0.55 8.37 7.97 1xaoA1 LEU 346 HA -0.01 0.04 0.37 -0.75 4.35 4.00 1xaoA1 LEU 346 HB2 -0.05 0.10 0.12 -0.04 1.64 1.76 1xaoA1 LEU 346 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.59 1xaoA1 LEU 346 HG -0.20 0.05 -0.14 -0.04 1.64 1.31 1xaoA1 LEU 346 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1xaoA1 LEU 346 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.68 1xaoA1 LYS 347 H -0.02 0.36 -0.38 -0.55 8.42 7.83 1xaoA1 LYS 347 HA -0.00 0.05 0.49 -0.75 4.32 4.11 1xaoA1 LYS 347 HB2 -0.01 0.17 0.19 -0.04 1.87 2.18 1xaoA1 LYS 347 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 1xaoA1 LYS 347 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1xaoA1 LYS 347 HG3 -0.01 0.09 0.04 -0.04 1.46 1.53 1xaoA1 LYS 347 HD2 -0.01 -0.08 -0.07 -0.04 1.69 1.49 1xaoA1 LYS 347 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1xaoA1 LYS 347 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1xaoA1 LYS 347 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xaoA1 LYS 348 H -0.00 0.30 -0.21 -0.55 8.42 7.95 1xaoA1 LYS 348 HA 0.00 0.04 0.41 -0.75 4.32 4.02 1xaoA1 LYS 348 HB2 0.00 0.16 0.18 -0.04 1.87 2.17 1xaoA1 LYS 348 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1xaoA1 LYS 348 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1xaoA1 LYS 348 HG3 -0.00 0.27 0.13 -0.04 1.46 1.81 1xaoA1 LYS 348 HD2 -0.00 -0.07 -0.00 -0.04 1.69 1.57 1xaoA1 LYS 348 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1xaoA1 LYS 348 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1xaoA1 LYS 348 HE3 -0.00 -0.04 -0.11 -0.04 2.99 2.80 1xaoA1 LEU 349 H 0.01 0.32 -0.41 -0.55 8.37 7.74 1xaoA1 LEU 349 HA 0.01 0.02 0.43 -0.75 4.35 4.06 1xaoA1 LEU 349 HB2 0.03 0.26 0.13 -0.04 1.64 2.02 1xaoA1 LEU 349 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 1xaoA1 LEU 349 HG 0.05 0.06 0.00 -0.04 1.64 1.71 1xaoA1 LEU 349 HD13 0.12 -0.02 -0.01 -0.04 0.93 0.98 1xaoA1 LEU 349 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1xaoA1 GLU 350 H 0.01 0.36 -0.36 -0.55 8.60 8.06 1xaoA1 GLU 350 HA 0.01 0.07 0.37 -0.75 4.29 3.99 1xaoA1 GLU 350 HB2 0.01 0.13 0.08 -0.04 2.09 2.27 1xaoA1 GLU 350 HB3 0.01 -0.05 0.09 -0.04 1.99 1.99 1xaoA1 GLU 350 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1xaoA1 GLU 350 HG3 0.01 0.11 0.16 -0.04 2.34 2.58 1xaoA1 GLU 351 H 0.01 0.31 -0.48 -0.55 8.60 7.89 1xaoA1 GLU 351 HA 0.00 0.15 0.70 -0.75 4.29 4.39 1xaoA1 GLU 351 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 1xaoA1 GLU 351 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 1xaoA1 GLU 351 HG2 0.00 0.01 -0.08 -0.04 2.34 2.23 1xaoA1 GLU 351 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1xaoA1 ILE 352 H 0.01 0.17 -0.16 -0.55 8.25 7.71 1xaoA1 ILE 352 HA 0.00 0.10 0.77 -0.75 4.18 4.29 1xaoA1 ILE 352 HB 0.00 -0.01 0.16 -0.04 1.89 2.01 1xaoA1 ILE 352 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 1xaoA1 ILE 352 HG13 0.00 0.05 -0.06 -0.04 1.21 1.17 1xaoA1 ILE 352 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1xaoA1 ILE 352 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 1xaoA1 LEU 353 H 0.00 0.55 0.15 -0.55 8.37 8.53 1xaoA1 LEU 353 HA -0.00 0.06 0.58 -0.75 4.35 4.24 1xaoA1 LEU 353 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1xaoA1 LEU 353 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 1xaoA1 LEU 353 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 1xaoA1 LEU 353 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1xaoA1 LEU 353 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1xaoA1 PRO 354 HA 0.00 0.08 0.37 -0.51 4.44 4.39 1xaoA1 PRO 354 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 1xaoA1 PRO 354 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1xaoA1 PRO 354 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1xaoA1 PRO 354 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1xaoA1 PRO 354 HD2 0.00 0.05 0.14 -0.04 3.68 3.84 1xaoA1 PRO 354 HD3 -0.00 0.10 0.23 -0.04 3.65 3.94 1xaoA1 PRO 355 HA 0.01 0.01 0.46 -0.51 4.44 4.40 1xaoA1 PRO 355 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 1xaoA1 PRO 355 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 1xaoA1 PRO 355 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1xaoA1 PRO 355 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1xaoA1 PRO 355 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1xaoA1 PRO 355 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1xaoA1 ARG 356 H 0.01 0.04 0.17 -0.55 8.46 8.12 1xaoA1 ARG 356 HA 0.01 0.11 0.45 -0.75 4.34 4.15 1xaoA1 ARG 356 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 1xaoA1 ARG 356 HB3 0.01 -0.01 -0.17 -0.04 1.80 1.58 1xaoA1 ARG 356 HG2 0.01 0.00 0.06 -0.04 1.67 1.70 1xaoA1 ARG 356 HG3 0.01 0.05 0.03 -0.04 1.67 1.73 1xaoA1 ARG 356 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1xaoA1 ARG 356 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1xaoA1 ILE 357 H 0.01 0.20 0.15 -0.55 8.25 8.06 1xaoA1 ILE 357 HA 0.00 0.16 0.85 -0.75 4.18 4.43 1xaoA1 ILE 357 HB 0.01 -0.04 0.13 -0.04 1.89 1.94 1xaoA1 ILE 357 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 1xaoA1 ILE 357 HG13 0.01 0.07 -0.21 -0.04 1.21 1.03 1xaoA1 ILE 357 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1xaoA1 ILE 357 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1xaoA1 VAL 358 H 0.00 0.21 0.10 -0.55 8.24 8.00 1xaoA1 VAL 358 HA 0.01 0.17 0.82 -0.75 4.13 4.37 1xaoA1 VAL 358 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 1xaoA1 VAL 358 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 1xaoA1 VAL 358 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 1xaoA1 PRO 359 HA 0.00 0.06 0.50 -0.51 4.44 4.49 1xaoA1 PRO 359 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 1xaoA1 PRO 359 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1xaoA1 PRO 359 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1xaoA1 PRO 359 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 1xaoA1 PRO 359 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 1xaoA1 PRO 359 HD3 0.00 0.18 0.24 -0.04 3.65 4.03 1xaoA1 ALA 360 H 0.00 0.17 0.05 -0.55 8.40 8.07 1xaoA1 ALA 360 HA 0.00 0.19 0.81 -0.75 4.34 4.59 1xaoA1 ALA 360 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1xaoA1 ILE 361 H 0.00 0.18 -0.19 -0.55 8.25 7.69 1xaoA1 ILE 361 HA 0.00 0.11 0.48 -0.75 4.18 4.02 1xaoA1 ILE 361 HB 0.00 -0.02 0.01 -0.04 1.89 1.84 1xaoA1 ILE 361 HG12 0.00 0.01 -0.07 -0.04 1.49 1.39 1xaoA1 ILE 361 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.04 1xaoA1 ILE 361 HG23 0.00 0.04 -0.18 -0.04 0.93 0.75 1xaoA1 ILE 361 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 1xaoA1 PRO 362 HA 0.00 -0.00 0.41 -0.51 4.44 4.34 1xaoA1 PRO 362 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 1xaoA1 PRO 362 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1xaoA1 PRO 362 HG2 -0.00 0.01 0.08 -0.04 2.03 2.09 1xaoA1 PRO 362 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 1xaoA1 PRO 362 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 1xaoA1 PRO 362 HD3 0.00 0.19 0.29 -0.04 3.65 4.09 1xaoA1 LYS 363 H 0.00 0.09 0.18 -0.55 8.42 8.14 1xaoA1 LYS 363 HA 0.00 0.06 0.51 -0.75 4.32 4.13 1xaoA1 LYS 363 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1xaoA1 LYS 363 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1xaoA1 LYS 363 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1xaoA1 LYS 363 HG3 0.00 -0.01 0.14 -0.04 1.46 1.55 1xaoA1 LYS 363 HD2 0.00 -0.02 0.04 -0.04 1.69 1.68 1xaoA1 LYS 363 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1xaoA1 LYS 363 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1xaoA1 LYS 363 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1xaoA1 LYS 364 H 0.00 0.15 0.19 -0.55 8.42 8.20 1xaoA1 LYS 364 HA 0.00 -0.01 0.31 -0.75 4.32 3.87 1xaoA1 LYS 364 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1xaoA1 LYS 364 HB3 0.00 -0.07 -0.32 -0.04 1.79 1.36 1xaoA1 LYS 364 HG2 0.00 0.35 0.15 -0.04 1.46 1.92 1xaoA1 LYS 364 HG3 0.00 -0.09 -0.10 -0.04 1.46 1.23 1xaoA1 LYS 364 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 1xaoA1 LYS 364 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1xaoA1 LYS 364 HE2 0.00 0.04 -0.02 -0.04 2.99 2.96 1xaoA1 LYS 364 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1xaoA1 ALA 365 H 0.00 0.34 -0.33 -0.55 8.40 7.87 1xaoA1 ALA 365 HA 0.00 0.05 0.52 -0.75 4.34 4.16 1xaoA1 ALA 365 HB3 0.00 0.01 -0.01 -0.04 1.41 1.36 1xaoA1 THR 366 H 0.00 0.11 0.13 -0.55 8.28 7.98 1xaoA1 THR 366 HA 0.00 0.12 0.69 -0.75 4.39 4.44 1xaoA1 THR 366 HB 0.00 0.01 0.02 -0.04 4.32 4.31 1xaoA1 THR 366 HG23 0.00 0.01 0.01 -0.04 1.22 1.19 1xaoA1 VAL 367 H 0.00 0.20 0.12 -0.55 8.24 8.01 1xaoA1 VAL 367 HA 0.00 0.21 1.01 -0.75 4.13 4.60 1xaoA1 VAL 367 HB 0.00 0.01 -0.07 -0.04 2.12 2.02 1xaoA1 VAL 367 HG13 0.00 0.05 -0.27 -0.04 0.97 0.71 1xaoA1 VAL 367 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.85 1xaoA1 ASP 368 H 0.00 0.23 0.08 -0.55 8.40 8.16 1xaoA1 ASP 368 HA 0.00 0.15 0.85 -0.75 4.63 4.87 1xaoA1 ASP 368 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 1xaoA1 ASP 368 HB3 0.00 0.04 -0.04 -0.04 2.70 2.67 1xaoA1 GLU 369 H 0.00 0.18 0.06 -0.55 8.60 8.30 1xaoA1 GLU 369 HA 0.00 0.06 0.56 -0.75 4.29 4.17 1xaoA1 GLU 369 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 1xaoA1 GLU 369 HB3 0.00 0.04 0.02 -0.04 1.99 2.02 1xaoA1 GLU 369 HG2 0.00 0.02 -0.04 -0.04 2.34 2.29 1xaoA1 GLU 369 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 1xaoA1 CYS 370 H 0.00 0.17 0.22 -0.55 8.50 8.35 1xaoA1 CYS 370 HA 0.01 0.19 0.93 -0.75 4.58 4.95 1xaoA1 CYS 370 HB2 0.01 -0.01 0.01 -0.04 2.97 2.94 1xaoA1 CYS 370 HB3 0.01 0.03 0.05 -0.04 2.97 3.02 1xaoA1 VAL 371 H 0.01 0.20 0.17 -0.55 8.24 8.07 1xaoA1 VAL 371 HA 0.01 0.17 0.89 -0.75 4.13 4.45 1xaoA1 VAL 371 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1xaoA1 VAL 371 HG13 0.02 0.03 -0.07 -0.04 0.97 0.90 1xaoA1 VAL 371 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1xaoA1 LEU 372 H 0.01 0.15 0.13 -0.55 8.37 8.12 1xaoA1 LEU 372 HA 0.02 0.13 0.75 -0.75 4.35 4.49 1xaoA1 LEU 372 HB2 0.02 -0.03 0.14 -0.04 1.64 1.72 1xaoA1 LEU 372 HB3 0.02 0.06 -0.04 -0.04 1.64 1.63 1xaoA1 LEU 372 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1xaoA1 LEU 372 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1xaoA1 LEU 372 HD23 0.00 0.02 -0.04 -0.04 0.89 0.84 1xaoA1 ALA 373 H 0.03 0.21 0.18 -0.55 8.40 8.28 1xaoA1 ALA 373 HA 0.03 0.12 0.86 -0.75 4.34 4.59 1xaoA1 ALA 373 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1xaoA1 ASP 374 H 0.03 0.09 0.12 -0.55 8.40 8.09 1xaoA1 ASP 374 HA 0.07 0.04 0.41 -0.75 4.63 4.39 1xaoA1 ASP 374 HB2 0.02 -0.02 0.06 -0.04 2.71 2.73 1xaoA1 ASP 374 HB3 0.04 0.09 0.01 -0.04 2.70 2.79 1xaoA1 PHE 375 H 0.18 0.11 0.18 -0.55 8.34 8.26 1xaoA1 PHE 375 HA -0.01 0.13 0.73 -0.75 4.62 4.72 1xaoA1 PHE 375 HB2 -0.01 0.03 0.06 -0.04 3.15 3.18 1xaoA1 PHE 375 HB3 -0.01 -0.04 0.11 -0.04 3.06 3.08 1xaoA1 PHE 375 HD2 -0.01 -0.03 -0.11 -0.04 7.28 7.08 1xaoA1 PHE 375 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1xaoA1 PHE 375 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1xaoA1 ASP 376 H -0.55 0.19 0.10 -0.55 8.40 7.59 1xaoA1 ASP 376 HA -0.21 0.14 0.74 -0.75 4.63 4.55 1xaoA1 ASP 376 HB2 -0.29 0.07 0.17 -0.04 2.71 2.62 1xaoA1 ASP 376 HB3 -0.19 -0.05 0.03 -0.04 2.70 2.45 1xaoA1 PRO 377 HA 0.01 0.03 0.30 -0.51 4.44 4.27 1xaoA1 PRO 377 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.17 1xaoA1 PRO 377 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1xaoA1 PRO 377 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1xaoA1 PRO 377 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1xaoA1 PRO 377 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 1xaoA1 PRO 377 HD3 -0.08 0.37 0.34 -0.04 3.65 4.24 1xaoA1 ALA 378 H -0.17 0.01 -0.60 -0.55 8.40 7.09 1xaoA1 ALA 378 HA -0.06 0.26 0.78 -0.75 4.34 4.57 1xaoA1 ALA 378 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29