============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 19 1.000 28.557 -5.786 14.652 -99.200 -91.000 TYR 26 0.840 31.428 -3.107 19.009 -99.200 -91.000 TRP 27 1.040 33.253 -1.181 11.794 -99.200 -91.000 TRP6 27 1.020 34.194 -2.250 9.913 -99.200 -91.000 PHE 28 1.000 25.241 -5.748 11.433 -99.200 -91.000 TYR 45 0.840 25.850 3.302 13.151 -99.200 -91.000 TYR 46 0.840 21.611 -1.000 16.970 -99.200 -91.000 PHE 49 1.000 21.632 -4.490 8.599 -99.200 -91.000 TYR 50 0.840 13.167 -2.786 14.903 -99.200 -91.000 PHE 60 1.000 7.653 -6.983 -0.139 -99.200 -91.000 TRP 74 1.040 1.670 -26.409 -4.660 -99.200 -91.000 TRP6 74 1.020 0.706 -26.571 -2.513 -99.200 -91.000 TYR 81 0.840 13.706 -15.774 12.787 -99.200 -91.000 TYR 88 0.840 25.613 -3.314 26.766 -99.200 -91.000 TYR 104 0.840 16.817 -9.019 7.445 -99.200 -91.000 TYR 114 0.840 6.751 -8.593 -6.403 -99.200 -91.000 HIS 122 0.900 18.979 -1.012 -5.320 -99.200 -91.000 PHE 125 1.000 22.116 -6.261 -0.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czoA4 LYS 273 H -0.03 0.03 0.03 -0.55 8.42 7.89 2czoA4 LYS 273 HA -0.04 -0.12 0.24 -0.75 4.32 3.65 2czoA4 LYS 273 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 2czoA4 LYS 273 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.68 2czoA4 LYS 273 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 2czoA4 LYS 273 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 2czoA4 LYS 273 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2czoA4 LYS 273 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 2czoA4 LYS 273 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2czoA4 LYS 273 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2czoA4 SER 274 H -0.08 0.05 0.10 -0.55 8.46 7.99 2czoA4 SER 274 HA -0.23 0.06 0.38 -0.75 4.49 3.95 2czoA4 SER 274 HB2 -0.06 0.24 0.09 -0.04 3.95 4.18 2czoA4 SER 274 HB3 -0.36 -0.11 0.17 -0.04 3.93 3.59 2czoA4 ALA 275 H -0.26 0.10 0.15 -0.55 8.40 7.84 2czoA4 ALA 275 HA -0.01 0.10 0.68 -0.75 4.34 4.36 2czoA4 ALA 275 HB3 0.14 -0.03 0.12 -0.04 1.41 1.61 2czoA4 LYS 276 H 0.01 0.07 0.19 -0.55 8.42 8.13 2czoA4 LYS 276 HA -0.07 0.18 0.62 -0.75 4.32 4.29 2czoA4 LYS 276 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 2czoA4 LYS 276 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 2czoA4 LYS 276 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.33 2czoA4 LYS 276 HG3 -0.04 0.06 0.05 -0.04 1.46 1.49 2czoA4 LYS 276 HD2 -0.07 0.01 0.06 -0.04 1.69 1.65 2czoA4 LYS 276 HD3 -0.04 0.01 0.01 -0.04 1.68 1.61 2czoA4 LYS 276 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.90 2czoA4 LYS 276 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 2czoA4 LEU 277 H -0.08 0.14 0.14 -0.55 8.37 8.03 2czoA4 LEU 277 HA 0.01 0.33 0.71 -0.75 4.35 4.64 2czoA4 LEU 277 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.54 2czoA4 LEU 277 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 2czoA4 LEU 277 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 2czoA4 LEU 277 HD13 0.08 0.01 -0.37 -0.04 0.93 0.60 2czoA4 LEU 277 HD23 -0.34 -0.02 0.05 -0.04 0.89 0.54 2czoA4 VAL 278 H -0.05 0.48 0.18 -0.55 8.24 8.30 2czoA4 VAL 278 HA -0.08 0.04 0.48 -0.75 4.13 3.81 2czoA4 VAL 278 HB -0.21 0.03 0.03 -0.04 2.12 1.93 2czoA4 VAL 278 HG13 -0.23 -0.03 -0.05 -0.04 0.97 0.63 2czoA4 VAL 278 HG23 -0.45 0.07 -0.01 -0.04 0.95 0.52 2czoA4 ASP 279 H -0.06 0.16 0.07 -0.55 8.40 8.02 2czoA4 ASP 279 HA -0.03 0.23 0.80 -0.75 4.63 4.87 2czoA4 ASP 279 HB2 -0.03 0.04 0.06 -0.04 2.71 2.74 2czoA4 ASP 279 HB3 -0.02 -0.01 0.23 -0.04 2.70 2.86 2czoA4 GLY 280 H -0.06 0.17 -0.53 -0.55 8.43 7.46 2czoA4 GLY 280 HA2 -0.02 0.18 0.68 -0.51 4.01 4.34 2czoA4 GLY 280 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.73 2czoA4 GLU 281 H -0.06 0.15 0.02 -0.55 8.60 8.16 2czoA4 GLU 281 HA -0.01 0.17 0.92 -0.75 4.29 4.61 2czoA4 GLU 281 HB2 0.02 0.02 -0.02 -0.04 2.09 2.07 2czoA4 GLU 281 HB3 0.01 0.01 -0.01 -0.04 1.99 1.97 2czoA4 GLU 281 HG2 -0.03 -0.05 0.18 -0.04 2.34 2.40 2czoA4 GLU 281 HG3 0.11 0.08 0.05 -0.04 2.34 2.54 2czoA4 LEU 282 H -0.02 0.21 0.05 -0.55 8.37 8.06 2czoA4 LEU 282 HA -0.02 0.15 0.77 -0.75 4.35 4.51 2czoA4 LEU 282 HB2 -0.01 0.14 -0.05 -0.04 1.64 1.67 2czoA4 LEU 282 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.62 2czoA4 LEU 282 HG -0.01 -0.12 0.17 -0.04 1.64 1.63 2czoA4 LEU 282 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2czoA4 LEU 282 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.83 2czoA4 LEU 283 H -0.00 0.20 0.14 -0.55 8.37 8.16 2czoA4 LEU 283 HA -0.07 -0.01 0.59 -0.75 4.35 4.10 2czoA4 LEU 283 HB2 -0.12 0.08 -0.03 -0.04 1.64 1.53 2czoA4 LEU 283 HB3 -0.25 0.03 -0.03 -0.04 1.64 1.35 2czoA4 LEU 283 HG 0.02 0.00 0.02 -0.04 1.64 1.64 2czoA4 LEU 283 HD13 -0.22 0.02 -0.05 -0.04 0.93 0.64 2czoA4 LEU 283 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 2czoA4 VAL 284 H -0.08 0.42 0.40 -0.55 8.24 8.43 2czoA4 VAL 284 HA -0.04 0.23 0.89 -0.75 4.13 4.46 2czoA4 VAL 284 HB -0.03 0.01 -0.00 -0.04 2.12 2.05 2czoA4 VAL 284 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2czoA4 VAL 284 HG23 -0.04 -0.06 -0.10 -0.04 0.95 0.71 2czoA4 LYS 285 H -0.09 0.38 0.34 -0.55 8.42 8.49 2czoA4 LYS 285 HA -0.06 0.23 0.89 -0.75 4.32 4.64 2czoA4 LYS 285 HB2 -0.05 -0.09 0.12 -0.04 1.87 1.81 2czoA4 LYS 285 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.72 2czoA4 LYS 285 HG2 -0.04 -0.05 -0.40 -0.04 1.46 0.94 2czoA4 LYS 285 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 2czoA4 LYS 285 HD2 -0.03 -0.05 0.09 -0.04 1.69 1.66 2czoA4 LYS 285 HD3 -0.03 0.33 0.03 -0.04 1.68 1.96 2czoA4 LYS 285 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.96 2czoA4 LYS 285 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2czoA4 ALA 286 H -0.05 0.27 0.13 -0.55 8.40 8.20 2czoA4 ALA 286 HA -0.16 0.17 1.03 -0.75 4.34 4.63 2czoA4 ALA 286 HB3 -0.09 -0.01 -0.16 -0.04 1.41 1.11 2czoA4 SER 287 H 0.03 0.85 0.36 -0.55 8.46 9.16 2czoA4 SER 287 HA 0.05 0.17 0.86 -0.75 4.49 4.81 2czoA4 SER 287 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 2czoA4 SER 287 HB3 0.01 0.00 -0.21 -0.04 3.93 3.69 2czoA4 VAL 288 H 0.07 0.11 0.23 -0.55 8.24 8.10 2czoA4 VAL 288 HA 0.15 0.04 0.99 -0.75 4.13 4.56 2czoA4 VAL 288 HB 0.12 -0.03 0.06 -0.04 2.12 2.22 2czoA4 VAL 288 HG13 0.29 0.01 -0.10 -0.04 0.97 1.13 2czoA4 VAL 288 HG23 0.11 0.00 -0.11 -0.04 0.95 0.92 2czoA4 GLU 289 H 0.11 0.28 0.14 -0.55 8.60 8.58 2czoA4 GLU 289 HA 0.04 0.09 0.45 -0.75 4.29 4.11 2czoA4 GLU 289 HB2 0.07 0.00 0.05 -0.04 2.09 2.17 2czoA4 GLU 289 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 2czoA4 GLU 289 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 2czoA4 GLU 289 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 2czoA4 SER 290 H -0.01 0.18 0.18 -0.55 8.46 8.26 2czoA4 SER 290 HA 0.01 0.08 0.27 -0.75 4.49 4.10 2czoA4 SER 290 HB2 -0.03 0.10 -0.47 -0.04 3.95 3.52 2czoA4 SER 290 HB3 -0.08 0.05 0.11 -0.04 3.93 3.97 2czoA4 PHE 291 H -0.03 0.16 0.18 -0.55 8.34 8.10 2czoA4 PHE 291 HA -0.61 0.30 1.05 -0.75 4.62 4.61 2czoA4 PHE 291 HB2 -0.31 -0.04 0.09 -0.04 3.15 2.86 2czoA4 PHE 291 HB3 -0.28 0.02 0.00 -0.04 3.06 2.76 2czoA4 PHE 291 HD2 -0.51 -0.05 -0.14 -0.04 7.28 6.54 2czoA4 PHE 291 HE2 -1.44 -0.03 -0.05 -0.04 7.38 5.82 2czoA4 PHE 291 HZ -0.32 -0.06 -0.08 -0.04 7.32 6.81 2czoA4 GLY 292 H -1.07 0.24 0.30 -0.55 8.43 7.35 2czoA4 GLY 292 HA2 -0.14 0.17 0.75 -0.51 4.01 4.28 2czoA4 GLY 292 HA3 -0.68 0.06 0.25 -0.51 4.01 3.12 2czoA4 LEU 293 H 0.28 0.19 0.11 -0.55 8.37 8.41 2czoA4 LEU 293 HA 0.19 0.21 0.88 -0.75 4.35 4.87 2czoA4 LEU 293 HB2 0.11 0.01 0.02 -0.04 1.64 1.73 2czoA4 LEU 293 HB3 0.13 0.01 0.19 -0.04 1.64 1.93 2czoA4 LEU 293 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 2czoA4 LEU 293 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.74 2czoA4 LEU 293 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.63 2czoA4 GLU 294 H 0.35 0.69 0.20 -0.55 8.60 9.30 2czoA4 GLU 294 HA -0.04 0.13 0.96 -0.75 4.29 4.58 2czoA4 GLU 294 HB2 -0.91 0.00 -0.12 -0.04 2.09 1.01 2czoA4 GLU 294 HB3 -0.59 0.08 0.04 -0.04 1.99 1.48 2czoA4 GLU 294 HG2 -0.40 0.02 -0.13 -0.04 2.34 1.78 2czoA4 GLU 294 HG3 -0.23 0.01 -0.25 -0.04 2.34 1.83 2czoA4 ASP 295 H -0.05 0.19 0.10 -0.55 8.40 8.10 2czoA4 ASP 295 HA -0.02 0.03 0.33 -0.75 4.63 4.21 2czoA4 ASP 295 HB2 -0.05 0.06 -0.31 -0.04 2.71 2.37 2czoA4 ASP 295 HB3 -0.02 0.04 0.19 -0.04 2.70 2.88 2czoA4 GLU 296 H -0.01 0.04 -0.24 -0.55 8.60 7.84 2czoA4 GLU 296 HA -0.05 -0.03 0.21 -0.75 4.29 3.66 2czoA4 GLU 296 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 2czoA4 GLU 296 HB3 -0.01 -0.06 -0.06 -0.04 1.99 1.82 2czoA4 GLU 296 HG2 0.00 -0.06 -0.46 -0.04 2.34 1.78 2czoA4 GLU 296 HG3 0.01 0.15 0.11 -0.04 2.34 2.56 2czoA4 LYS 297 H -0.00 0.17 -0.52 -0.55 8.42 7.52 2czoA4 LYS 297 HA 0.00 0.07 0.80 -0.75 4.32 4.44 2czoA4 LYS 297 HB2 0.07 0.20 0.01 -0.04 1.87 2.11 2czoA4 LYS 297 HB3 0.20 -0.04 -0.03 -0.04 1.79 1.88 2czoA4 LYS 297 HG2 0.10 -0.07 0.11 -0.04 1.46 1.56 2czoA4 LYS 297 HG3 0.05 0.20 -0.26 -0.04 1.46 1.41 2czoA4 LYS 297 HD2 0.14 -0.04 -0.02 -0.04 1.69 1.73 2czoA4 LYS 297 HD3 0.10 -0.06 0.02 -0.04 1.68 1.70 2czoA4 LYS 297 HE2 0.05 -0.07 0.00 -0.04 2.99 2.93 2czoA4 LYS 297 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 2czoA4 TYR 298 H 0.22 0.13 0.17 -0.55 8.29 8.27 2czoA4 TYR 298 HA 0.13 0.24 0.85 -0.75 4.56 5.02 2czoA4 TYR 298 HB2 0.26 -0.03 0.18 -0.04 3.06 3.43 2czoA4 TYR 298 HB3 0.18 0.03 0.06 -0.04 2.98 3.20 2czoA4 TYR 298 HD2 0.15 0.06 0.05 -0.04 7.15 7.37 2czoA4 TYR 298 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.80 2czoA4 TRP 299 H -0.39 0.20 0.33 -0.55 7.97 7.57 2czoA4 TRP 299 HA -0.24 0.24 0.98 -0.75 4.62 4.84 2czoA4 TRP 299 HB2 -0.16 0.01 -0.00 -0.04 3.23 3.04 2czoA4 TRP 299 HB3 -0.16 0.06 -0.06 -0.04 3.23 3.03 2czoA4 TRP 299 HD1 -0.06 0.20 0.09 -0.04 7.22 7.41 2czoA4 TRP 299 HE1 -0.03 -0.20 -1.02 -0.04 10.20 8.91 2czoA4 TRP 299 HE3 -0.07 0.05 -0.23 -0.04 7.59 7.30 2czoA4 TRP 299 HZ2 -0.01 -0.02 -0.15 -0.04 7.44 7.22 2czoA4 TRP 299 HZ3 -0.02 0.02 -0.13 -0.04 7.13 6.96 2czoA4 TRP 299 HH2 -0.01 0.03 -0.11 -0.04 7.19 7.07 2czoA4 PHE 300 H 0.11 0.36 0.31 -0.55 8.34 8.57 2czoA4 PHE 300 HA -0.37 0.18 1.04 -0.75 4.62 4.71 2czoA4 PHE 300 HB2 0.13 0.14 -0.02 -0.04 3.15 3.36 2czoA4 PHE 300 HB3 0.29 -0.02 -0.06 -0.04 3.06 3.23 2czoA4 PHE 300 HD2 0.22 -0.03 -0.16 -0.04 7.28 7.28 2czoA4 PHE 300 HE2 0.15 -0.00 -0.05 -0.04 7.38 7.43 2czoA4 PHE 300 HZ -0.01 0.03 -0.14 -0.04 7.32 7.16 2czoA4 LEU 301 H -0.01 0.34 0.25 -0.55 8.37 8.41 2czoA4 LEU 301 HA 0.23 0.27 0.89 -0.75 4.35 4.98 2czoA4 LEU 301 HB2 -0.05 0.02 0.05 -0.04 1.64 1.62 2czoA4 LEU 301 HB3 0.05 -0.21 0.20 -0.04 1.64 1.64 2czoA4 LEU 301 HG 0.15 0.04 -0.10 -0.04 1.64 1.69 2czoA4 LEU 301 HD13 0.34 -0.00 -0.09 -0.04 0.93 1.14 2czoA4 LEU 301 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.91 2czoA4 VAL 302 H 0.19 0.46 0.36 -0.55 8.24 8.70 2czoA4 VAL 302 HA 0.22 0.09 1.04 -0.75 4.13 4.72 2czoA4 VAL 302 HB 0.19 0.01 0.12 -0.04 2.12 2.40 2czoA4 VAL 302 HG13 0.35 0.03 -0.19 -0.04 0.97 1.12 2czoA4 VAL 302 HG23 0.27 0.02 -0.22 -0.04 0.95 0.97 2czoA4 CYS 303 H 0.16 0.54 0.41 -0.55 8.50 9.06 2czoA4 CYS 303 HA 0.09 0.36 1.12 -0.75 4.58 5.39 2czoA4 CYS 303 HB2 0.08 -0.13 -0.04 -0.04 2.97 2.83 2czoA4 CYS 303 HB3 0.05 0.04 0.01 -0.04 2.97 3.03 2czoA4 CYS 304 H -0.02 0.22 0.31 -0.55 8.50 8.46 2czoA4 CYS 304 HA -0.13 0.08 0.76 -0.75 4.58 4.53 2czoA4 CYS 304 HB2 -0.47 0.14 0.15 -0.04 2.97 2.74 2czoA4 CYS 304 HB3 -0.71 0.01 -0.07 -0.04 2.97 2.16 2czoA4 GLU 305 H -0.12 0.60 0.33 -0.55 8.60 8.87 2czoA4 GLU 305 HA -0.05 0.50 1.11 -0.75 4.29 5.10 2czoA4 GLU 305 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.96 2czoA4 GLU 305 HB3 -0.05 -0.08 0.11 -0.04 1.99 1.94 2czoA4 GLU 305 HG2 -0.03 0.08 0.03 -0.04 2.34 2.38 2czoA4 GLU 305 HG3 -0.02 0.11 -0.01 -0.04 2.34 2.38 2czoA4 LEU 306 H -0.04 0.25 0.17 -0.55 8.37 8.21 2czoA4 LEU 306 HA -0.05 0.18 0.95 -0.75 4.35 4.67 2czoA4 LEU 306 HB2 -0.02 -0.13 0.06 -0.04 1.64 1.51 2czoA4 LEU 306 HB3 -0.02 -0.05 0.19 -0.04 1.64 1.72 2czoA4 LEU 306 HG -0.04 0.12 -0.24 -0.04 1.64 1.44 2czoA4 LEU 306 HD13 -0.06 0.03 -0.45 -0.04 0.93 0.40 2czoA4 LEU 306 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.73 2czoA4 SER 307 H -0.02 0.29 0.21 -0.55 8.46 8.39 2czoA4 SER 307 HA -0.02 0.15 0.47 -0.75 4.49 4.34 2czoA4 SER 307 HB2 -0.01 0.07 0.18 -0.04 3.95 4.14 2czoA4 SER 307 HB3 -0.01 0.01 0.02 -0.04 3.93 3.92 2czoA4 ASN 308 H -0.01 0.01 -0.20 -0.55 8.53 7.79 2czoA4 ASN 308 HA -0.01 0.21 0.58 -0.75 4.76 4.79 2czoA4 ASN 308 HB2 -0.01 -0.03 0.00 -0.04 2.88 2.81 2czoA4 ASN 308 HB3 -0.00 0.06 0.11 -0.04 2.79 2.92 2czoA4 ASN 308 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.01 2czoA4 ASN 308 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.73 2czoA4 GLY 309 H -0.01 0.31 -0.82 -0.55 8.43 7.36 2czoA4 GLY 309 HA2 -0.01 0.09 0.29 -0.51 4.01 3.86 2czoA4 GLY 309 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 2czoA4 LYS 310 H -0.01 -0.17 -0.27 -0.55 8.42 7.41 2czoA4 LYS 310 HA -0.00 0.23 0.64 -0.75 4.32 4.43 2czoA4 LYS 310 HB2 -0.01 -0.14 -0.01 -0.04 1.87 1.67 2czoA4 LYS 310 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 2czoA4 LYS 310 HG2 0.00 0.04 0.00 -0.04 1.46 1.47 2czoA4 LYS 310 HG3 -0.00 0.15 -0.20 -0.04 1.46 1.36 2czoA4 LYS 310 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2czoA4 LYS 310 HD3 -0.00 -0.14 -0.05 -0.04 1.68 1.45 2czoA4 LYS 310 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 2czoA4 LYS 310 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2czoA4 THR 311 H 0.00 0.22 0.18 -0.55 8.28 8.13 2czoA4 THR 311 HA -0.01 0.39 0.82 -0.75 4.39 4.84 2czoA4 THR 311 HB 0.01 -0.01 -0.03 -0.04 4.32 4.25 2czoA4 THR 311 HG23 -0.00 0.06 -0.09 -0.04 1.22 1.15 2czoA4 ARG 312 H 0.01 0.23 0.28 -0.55 8.46 8.43 2czoA4 ARG 312 HA 0.03 0.19 0.93 -0.75 4.34 4.73 2czoA4 ARG 312 HB2 0.03 -0.04 -0.14 -0.04 1.90 1.71 2czoA4 ARG 312 HB3 0.06 0.05 -0.10 -0.04 1.80 1.76 2czoA4 ARG 312 HG2 0.05 0.03 -0.11 -0.04 1.67 1.59 2czoA4 ARG 312 HG3 0.04 -0.10 0.14 -0.04 1.67 1.71 2czoA4 ARG 312 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2czoA4 ARG 312 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 2czoA4 GLN 313 H 0.05 0.19 0.14 -0.55 8.47 8.30 2czoA4 GLN 313 HA 0.10 0.31 1.05 -0.75 4.36 5.07 2czoA4 GLN 313 HB2 0.06 -0.02 0.05 -0.04 2.15 2.19 2czoA4 GLN 313 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.01 2czoA4 GLN 313 HG2 0.12 -0.04 -0.06 -0.04 2.40 2.38 2czoA4 GLN 313 HG3 0.11 0.04 0.02 -0.04 2.39 2.52 2czoA4 GLN 313 HE21 0.09 -0.04 -0.09 -0.04 6.97 6.89 2czoA4 GLN 313 HE22 0.06 0.00 -0.10 -0.04 7.69 7.61 2czoA4 LEU 314 H 0.12 0.37 0.28 -0.55 8.37 8.59 2czoA4 LEU 314 HA 0.04 0.13 0.98 -0.75 4.35 4.75 2czoA4 LEU 314 HB2 0.08 -0.04 0.12 -0.04 1.64 1.75 2czoA4 LEU 314 HB3 0.01 0.15 0.04 -0.04 1.64 1.80 2czoA4 LEU 314 HG 0.08 -0.00 -0.11 -0.04 1.64 1.57 2czoA4 LEU 314 HD13 0.04 -0.00 -0.64 -0.04 0.93 0.28 2czoA4 LEU 314 HD23 0.17 0.01 -0.34 -0.04 0.89 0.69 2czoA4 LYS 315 H 0.02 0.18 0.20 -0.55 8.42 8.27 2czoA4 LYS 315 HA 0.15 0.44 1.09 -0.75 4.32 5.24 2czoA4 LYS 315 HB2 0.08 -0.04 0.05 -0.04 1.87 1.91 2czoA4 LYS 315 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 2czoA4 LYS 315 HG2 -0.04 -0.01 0.23 -0.04 1.46 1.60 2czoA4 LYS 315 HG3 -0.09 -0.01 -0.08 -0.04 1.46 1.24 2czoA4 LYS 315 HD2 -0.15 -0.02 -0.02 -0.04 1.69 1.46 2czoA4 LYS 315 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 2czoA4 LYS 315 HE2 -0.06 0.03 0.06 -0.04 2.99 2.98 2czoA4 LYS 315 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.88 2czoA4 ARG 316 H 0.10 0.43 0.38 -0.55 8.46 8.82 2czoA4 ARG 316 HA -0.14 0.16 0.73 -0.75 4.34 4.33 2czoA4 ARG 316 HB2 -0.14 0.08 -0.18 -0.04 1.90 1.62 2czoA4 ARG 316 HB3 -0.21 0.01 0.07 -0.04 1.80 1.62 2czoA4 ARG 316 HG2 -0.21 -0.07 0.07 -0.04 1.67 1.42 2czoA4 ARG 316 HG3 -0.09 -0.01 0.21 -0.04 1.67 1.74 2czoA4 ARG 316 HD2 -0.09 0.14 0.00 -0.04 3.22 3.23 2czoA4 ARG 316 HD3 -0.17 0.04 -0.12 -0.04 3.22 2.93 2czoA4 TYR 317 H 0.05 0.14 0.22 -0.55 8.29 8.14 2czoA4 TYR 317 HA 0.24 0.29 0.96 -0.75 4.56 5.30 2czoA4 TYR 317 HB2 -0.09 -0.02 0.15 -0.04 3.06 3.06 2czoA4 TYR 317 HB3 -0.25 -0.09 0.18 -0.04 2.98 2.78 2czoA4 TYR 317 HD2 0.05 -0.02 0.08 -0.04 7.15 7.21 2czoA4 TYR 317 HE2 0.07 0.07 0.02 -0.04 6.85 6.97 2czoA4 TYR 318 H 0.42 0.25 0.17 -0.55 8.29 8.57 2czoA4 TYR 318 HA 0.48 0.13 0.38 -0.75 4.56 4.80 2czoA4 TYR 318 HB2 0.28 0.07 0.05 -0.04 3.06 3.42 2czoA4 TYR 318 HB3 0.50 0.04 0.10 -0.04 2.98 3.58 2czoA4 TYR 318 HD2 0.23 0.02 -0.17 -0.04 7.15 7.19 2czoA4 TYR 318 HE2 0.08 0.05 0.02 -0.04 6.85 6.95 2czoA4 GLN 319 H -0.43 0.05 -0.24 -0.55 8.47 7.30 2czoA4 GLN 319 HA 0.18 0.16 0.46 -0.75 4.36 4.41 2czoA4 GLN 319 HB2 -0.37 0.03 0.09 -0.04 2.15 1.86 2czoA4 GLN 319 HB3 -0.12 -0.01 0.01 -0.04 2.02 1.87 2czoA4 GLN 319 HG2 -0.04 0.04 -0.03 -0.04 2.40 2.32 2czoA4 GLN 319 HG3 0.04 -0.04 -0.00 -0.04 2.39 2.35 2czoA4 GLN 319 HE21 -0.05 -0.07 0.03 -0.04 6.97 6.85 2czoA4 GLN 319 HE22 -0.18 0.08 -0.01 -0.04 7.69 7.54 2czoA4 ASP 320 H 0.04 0.10 -0.26 -0.55 8.40 7.73 2czoA4 ASP 320 HA -0.04 0.07 0.36 -0.75 4.63 4.26 2czoA4 ASP 320 HB2 -0.19 0.17 0.20 -0.04 2.71 2.84 2czoA4 ASP 320 HB3 -0.36 0.10 -0.03 -0.04 2.70 2.36 2czoA4 PHE 321 H 0.15 0.25 -0.44 -0.55 8.34 7.75 2czoA4 PHE 321 HA 0.03 0.09 0.45 -0.75 4.62 4.44 2czoA4 PHE 321 HB2 0.00 0.17 0.08 -0.04 3.15 3.36 2czoA4 PHE 321 HB3 -0.00 0.00 0.00 -0.04 3.06 3.03 2czoA4 PHE 321 HD2 -0.02 0.01 0.00 -0.04 7.28 7.23 2czoA4 PHE 321 HE2 -0.38 -0.01 -0.20 -0.04 7.38 6.75 2czoA4 PHE 321 HZ -0.30 0.02 -0.19 -0.04 7.32 6.82 2czoA4 TYR 322 H 0.31 0.27 -0.24 -0.55 8.29 8.08 2czoA4 TYR 322 HA 0.04 0.07 0.42 -0.75 4.56 4.34 2czoA4 TYR 322 HB2 0.14 0.03 0.16 -0.04 3.06 3.35 2czoA4 TYR 322 HB3 0.08 0.07 0.11 -0.04 2.98 3.21 2czoA4 TYR 322 HD2 0.05 -0.02 -0.11 -0.04 7.15 7.04 2czoA4 TYR 322 HE2 0.03 0.04 -0.08 -0.04 6.85 6.80 2czoA4 ASP 323 H 0.15 0.43 -0.22 -0.55 8.40 8.22 2czoA4 ASP 323 HA 0.09 0.07 0.43 -0.75 4.63 4.47 2czoA4 ASP 323 HB2 0.08 0.01 0.07 -0.04 2.71 2.82 2czoA4 ASP 323 HB3 0.02 0.11 0.03 -0.04 2.70 2.83 2czoA4 LEU 324 H 0.04 0.29 -0.31 -0.55 8.37 7.84 2czoA4 LEU 324 HA 0.03 0.06 0.48 -0.75 4.35 4.17 2czoA4 LEU 324 HB2 -0.03 0.12 0.12 -0.04 1.64 1.80 2czoA4 LEU 324 HB3 0.11 0.05 0.04 -0.04 1.64 1.81 2czoA4 LEU 324 HG 0.00 -0.04 -0.06 -0.04 1.64 1.50 2czoA4 LEU 324 HD13 -0.14 0.01 0.01 -0.04 0.93 0.77 2czoA4 LEU 324 HD23 0.06 -0.04 -0.27 -0.04 0.89 0.59 2czoA4 GLN 325 H 0.06 0.71 -0.03 -0.55 8.47 8.65 2czoA4 GLN 325 HA 0.14 0.05 0.43 -0.75 4.36 4.22 2czoA4 GLN 325 HB2 -0.20 0.02 -0.04 -0.04 2.15 1.88 2czoA4 GLN 325 HB3 -0.17 0.07 0.07 -0.04 2.02 1.95 2czoA4 GLN 325 HG2 -0.29 -0.04 -0.05 -0.04 2.40 1.98 2czoA4 GLN 325 HG3 -0.26 0.07 0.21 -0.04 2.39 2.37 2czoA4 GLN 325 HE21 -1.16 0.01 0.02 -0.04 6.97 5.80 2czoA4 GLN 325 HE22 -0.42 -0.05 -0.10 -0.04 7.69 7.08 2czoA4 VAL 326 H -0.13 0.54 -0.19 -0.55 8.24 7.90 2czoA4 VAL 326 HA -0.12 0.06 0.41 -0.75 4.13 3.72 2czoA4 VAL 326 HB -0.33 0.23 0.16 -0.04 2.12 2.14 2czoA4 VAL 326 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2czoA4 VAL 326 HG23 -0.06 -0.02 0.01 -0.04 0.95 0.84 2czoA4 GLN 327 H 0.01 0.32 -0.50 -0.55 8.47 7.76 2czoA4 GLN 327 HA 0.02 0.04 0.46 -0.75 4.36 4.13 2czoA4 GLN 327 HB2 0.04 0.18 0.17 -0.04 2.15 2.51 2czoA4 GLN 327 HB3 0.04 -0.11 0.01 -0.04 2.02 1.92 2czoA4 GLN 327 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 2czoA4 GLN 327 HG3 0.03 0.27 0.10 -0.04 2.39 2.75 2czoA4 GLN 327 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2czoA4 GLN 327 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2czoA4 LEU 328 H 0.08 0.35 -0.48 -0.55 8.37 7.77 2czoA4 LEU 328 HA 0.35 -0.06 0.43 -0.75 4.35 4.32 2czoA4 LEU 328 HB2 0.12 0.29 0.20 -0.04 1.64 2.20 2czoA4 LEU 328 HB3 0.15 -0.00 -0.02 -0.04 1.64 1.72 2czoA4 LEU 328 HG 0.17 0.04 0.02 -0.04 1.64 1.83 2czoA4 LEU 328 HD13 0.13 0.00 -0.07 -0.04 0.93 0.95 2czoA4 LEU 328 HD23 0.07 -0.04 0.02 -0.04 0.89 0.90 2czoA4 LEU 329 H 0.07 0.34 -0.31 -0.55 8.37 7.92 2czoA4 LEU 329 HA 0.09 0.12 0.30 -0.75 4.35 4.11 2czoA4 LEU 329 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 2czoA4 LEU 329 HB3 0.03 0.01 -0.09 -0.04 1.64 1.55 2czoA4 LEU 329 HG 0.05 0.01 0.01 -0.04 1.64 1.67 2czoA4 LEU 329 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 2czoA4 LEU 329 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2czoA4 ASP 330 H 0.04 0.21 -0.41 -0.55 8.40 7.69 2czoA4 ASP 330 HA 0.01 0.10 0.47 -0.75 4.63 4.45 2czoA4 ASP 330 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 2czoA4 ASP 330 HB3 0.00 0.05 0.06 -0.04 2.70 2.78 2czoA4 ALA 331 H 0.01 0.50 -0.15 -0.55 8.40 8.22 2czoA4 ALA 331 HA -0.20 -0.01 0.49 -0.75 4.34 3.87 2czoA4 ALA 331 HB3 -0.32 -0.02 0.11 -0.04 1.41 1.14 2czoA4 PHE 332 H 0.18 0.73 -0.11 -0.55 8.34 8.58 2czoA4 PHE 332 HA 0.03 0.13 0.93 -0.75 4.62 4.96 2czoA4 PHE 332 HB2 0.02 0.12 0.20 -0.04 3.15 3.45 2czoA4 PHE 332 HB3 0.01 -0.14 0.10 -0.04 3.06 2.99 2czoA4 PHE 332 HD2 0.03 0.14 0.08 -0.04 7.28 7.49 2czoA4 PHE 332 HE2 0.19 0.01 -0.01 -0.04 7.38 7.52 2czoA4 PHE 332 HZ 0.12 -0.05 0.03 -0.04 7.32 7.38 2czoA4 PRO 333 HA 0.06 0.31 0.39 -0.51 4.44 4.69 2czoA4 PRO 333 HB2 0.03 -0.06 -0.10 -0.04 2.28 2.11 2czoA4 PRO 333 HB3 0.02 0.15 0.03 -0.04 2.02 2.19 2czoA4 PRO 333 HG2 0.03 -0.11 0.05 -0.04 2.03 1.96 2czoA4 PRO 333 HG3 0.01 0.10 0.02 -0.04 2.03 2.11 2czoA4 PRO 333 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 2czoA4 PRO 333 HD3 -0.02 0.39 -0.48 -0.04 3.65 3.50 2czoA4 ALA 334 H 0.07 0.22 -0.10 -0.55 8.40 8.05 2czoA4 ALA 334 HA 0.04 -0.17 0.45 -0.75 4.34 3.91 2czoA4 ALA 334 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2czoA4 GLU 335 H 0.10 0.12 -0.36 -0.55 8.60 7.91 2czoA4 GLU 335 HA 0.03 -0.05 0.41 -0.75 4.29 3.93 2czoA4 GLU 335 HB2 0.07 0.08 0.03 -0.04 2.09 2.23 2czoA4 GLU 335 HB3 -0.00 0.36 0.07 -0.04 1.99 2.38 2czoA4 GLU 335 HG2 -0.09 -0.02 0.07 -0.04 2.34 2.25 2czoA4 GLU 335 HG3 -0.03 0.00 0.12 -0.04 2.34 2.39 2czoA4 ALA 336 H 0.07 0.12 -0.79 -0.55 8.40 7.25 2czoA4 ALA 336 HA 0.05 0.12 0.58 -0.75 4.34 4.33 2czoA4 ALA 336 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 2czoA4 GLY 337 H 0.04 0.19 -0.55 -0.55 8.43 7.56 2czoA4 GLY 337 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2czoA4 GLY 337 HA3 0.03 0.06 0.48 -0.51 4.01 4.07 2czoA4 LYS 338 H 0.03 -0.04 0.15 -0.55 8.42 8.01 2czoA4 LYS 338 HA 0.02 0.20 0.80 -0.75 4.32 4.59 2czoA4 LYS 338 HB2 0.03 -0.15 -0.32 -0.04 1.87 1.39 2czoA4 LYS 338 HB3 0.02 -0.05 -0.07 -0.04 1.79 1.65 2czoA4 LYS 338 HG2 0.03 0.10 -0.70 -0.04 1.46 0.85 2czoA4 LYS 338 HG3 0.03 -0.06 -0.10 -0.04 1.46 1.28 2czoA4 LYS 338 HD2 0.02 -0.09 0.03 -0.04 1.69 1.60 2czoA4 LYS 338 HD3 0.02 0.23 -0.07 -0.04 1.68 1.83 2czoA4 LYS 338 HE2 0.02 0.03 -0.06 -0.04 2.99 2.95 2czoA4 LYS 338 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2czoA4 LEU 339 H 0.03 -0.04 0.12 -0.55 8.37 7.93 2czoA4 LEU 339 HA 0.01 0.20 0.84 -0.75 4.35 4.65 2czoA4 LEU 339 HB2 0.02 -0.12 0.04 -0.04 1.64 1.54 2czoA4 LEU 339 HB3 0.01 0.14 -0.13 -0.04 1.64 1.63 2czoA4 LEU 339 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 2czoA4 LEU 339 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2czoA4 LEU 339 HD23 0.02 -0.00 -0.36 -0.04 0.89 0.51 2czoA4 ARG 340 H 0.01 0.18 0.11 -0.55 8.46 8.20 2czoA4 ARG 340 HA 0.01 0.10 0.79 -0.75 4.34 4.49 2czoA4 ARG 340 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 2czoA4 ARG 340 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 2czoA4 ARG 340 HG2 0.00 -0.03 0.19 -0.04 1.67 1.79 2czoA4 ARG 340 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2czoA4 ARG 340 HD2 0.00 0.01 0.01 -0.04 3.22 3.21 2czoA4 ARG 340 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 2czoA4 ASP 341 H 0.00 0.13 0.08 -0.55 8.40 8.07 2czoA4 ASP 341 HA -0.03 -0.05 0.38 -0.75 4.63 4.18 2czoA4 ASP 341 HB2 -0.03 0.18 0.33 -0.04 2.71 3.16 2czoA4 ASP 341 HB3 -0.05 0.02 0.05 -0.04 2.70 2.67 2czoA4 ALA 342 H -0.01 0.13 0.04 -0.55 8.40 8.02 2czoA4 ALA 342 HA 0.01 0.06 0.27 -0.75 4.34 3.92 2czoA4 ALA 342 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2czoA4 GLY 343 H -0.04 0.02 -0.50 -0.55 8.43 7.36 2czoA4 GLY 343 HA2 -0.02 0.12 0.25 -0.51 4.01 3.84 2czoA4 GLY 343 HA3 -0.02 0.02 0.48 -0.51 4.01 3.98 2czoA4 GLY 344 H -0.04 0.08 0.04 -0.55 8.43 7.96 2czoA4 GLY 344 HA2 -0.11 0.23 0.92 -0.51 4.01 4.54 2czoA4 GLY 344 HA3 -0.07 0.01 0.28 -0.51 4.01 3.73 2czoA4 GLN 345 H -0.04 0.01 0.12 -0.55 8.47 8.01 2czoA4 GLN 345 HA -0.09 0.08 0.51 -0.75 4.36 4.10 2czoA4 GLN 345 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 2czoA4 GLN 345 HB3 0.05 0.14 -0.01 -0.04 2.02 2.17 2czoA4 GLN 345 HG2 0.04 0.02 0.06 -0.04 2.40 2.48 2czoA4 GLN 345 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.32 2czoA4 GLN 345 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 2czoA4 GLN 345 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2czoA4 TRP 346 H 0.08 0.08 0.15 -0.55 7.97 7.74 2czoA4 TRP 346 HA -0.00 0.02 0.36 -0.75 4.62 4.24 2czoA4 TRP 346 HB2 -0.00 -0.02 0.15 -0.04 3.23 3.32 2czoA4 TRP 346 HB3 -0.00 0.03 -0.04 -0.04 3.23 3.17 2czoA4 TRP 346 HD1 -0.00 -0.01 0.07 -0.04 7.22 7.24 2czoA4 TRP 346 HE1 -0.00 0.00 0.03 -0.04 10.20 10.19 2czoA4 TRP 346 HE3 -0.00 -0.01 0.03 -0.04 7.59 7.57 2czoA4 TRP 346 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 2czoA4 TRP 346 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 2czoA4 TRP 346 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 2czoA4 SER 347 H 0.28 0.17 0.19 -0.55 8.46 8.56 2czoA4 SER 347 HA 0.11 0.14 0.74 -0.75 4.49 4.72 2czoA4 SER 347 HB2 0.05 0.15 -0.25 -0.04 3.95 3.86 2czoA4 SER 347 HB3 0.05 -0.11 -0.04 -0.04 3.93 3.79 2czoA4 LYS 348 H 0.06 0.21 0.12 -0.55 8.42 8.25 2czoA4 LYS 348 HA 0.07 0.15 0.94 -0.75 4.32 4.73 2czoA4 LYS 348 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 2czoA4 LYS 348 HB3 0.02 0.05 -0.03 -0.04 1.79 1.79 2czoA4 LYS 348 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 2czoA4 LYS 348 HG3 0.06 -0.06 -0.21 -0.04 1.46 1.20 2czoA4 LYS 348 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 2czoA4 LYS 348 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2czoA4 LYS 348 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2czoA4 LYS 348 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2czoA4 ARG 349 H 0.05 0.18 0.09 -0.55 8.46 8.23 2czoA4 ARG 349 HA 0.02 0.04 0.66 -0.75 4.34 4.30 2czoA4 ARG 349 HB2 0.03 0.09 0.20 -0.04 1.90 2.18 2czoA4 ARG 349 HB3 0.03 -0.05 0.03 -0.04 1.80 1.78 2czoA4 ARG 349 HG2 0.04 -0.06 0.13 -0.04 1.67 1.75 2czoA4 ARG 349 HG3 0.04 -0.02 0.20 -0.04 1.67 1.85 2czoA4 ARG 349 HD2 0.03 0.02 0.09 -0.04 3.22 3.32 2czoA4 ARG 349 HD3 0.03 0.06 0.14 -0.04 3.22 3.41 2czoA4 ILE 350 H 0.00 0.25 0.25 -0.55 8.25 8.20 2czoA4 ILE 350 HA 0.03 0.14 0.87 -0.75 4.18 4.47 2czoA4 ILE 350 HB 0.02 -0.01 0.00 -0.04 1.89 1.86 2czoA4 ILE 350 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 2czoA4 ILE 350 HG13 -0.01 0.02 -0.05 -0.04 1.21 1.13 2czoA4 ILE 350 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.69 2czoA4 ILE 350 HD13 -0.02 0.00 0.15 -0.04 0.88 0.97 2czoA4 MET 351 H 0.05 0.15 0.15 -0.55 8.47 8.28 2czoA4 MET 351 HA 0.02 0.13 0.72 -0.75 4.52 4.64 2czoA4 MET 351 HB2 0.04 0.21 -0.19 -0.04 2.15 2.17 2czoA4 MET 351 HB3 0.06 -0.04 -0.08 -0.04 2.03 1.92 2czoA4 MET 351 HG2 0.06 -0.05 -0.14 -0.04 2.63 2.46 2czoA4 MET 351 HG3 0.05 0.02 -0.05 -0.04 2.56 2.54 2czoA4 MET 351 HE3 0.05 -0.03 -0.10 -0.04 2.10 1.98 2czoA4 PRO 352 HA -0.11 0.00 0.46 -0.51 4.44 4.28 2czoA4 PRO 352 HB2 0.05 0.05 -0.06 -0.04 2.28 2.28 2czoA4 PRO 352 HB3 0.14 0.04 0.09 -0.04 2.02 2.25 2czoA4 PRO 352 HG2 0.13 0.02 0.06 -0.04 2.03 2.20 2czoA4 PRO 352 HG3 0.21 0.05 0.04 -0.04 2.03 2.29 2czoA4 PRO 352 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 2czoA4 PRO 352 HD3 0.02 0.14 0.07 -0.04 3.65 3.85 2czoA4 TYR 353 H -0.69 0.09 0.20 -0.55 8.29 7.34 2czoA4 TYR 353 HA -0.04 0.20 0.76 -0.75 4.56 4.73 2czoA4 TYR 353 HB2 -0.02 -0.06 0.04 -0.04 3.06 2.98 2czoA4 TYR 353 HB3 -0.01 0.09 0.05 -0.04 2.98 3.06 2czoA4 TYR 353 HD2 -0.01 0.05 -0.03 -0.04 7.15 7.12 2czoA4 TYR 353 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.82 2czoA4 ILE 354 H 0.06 0.15 0.02 -0.55 8.25 7.93 2czoA4 ILE 354 HA 0.02 0.01 0.38 -0.75 4.18 3.84 2czoA4 ILE 354 HB -0.28 0.26 -0.03 -0.04 1.89 1.80 2czoA4 ILE 354 HG12 0.06 -0.02 0.02 -0.04 1.49 1.51 2czoA4 ILE 354 HG13 -0.03 -0.04 0.04 -0.04 1.21 1.13 2czoA4 ILE 354 HG23 -0.24 0.00 -0.13 -0.04 0.93 0.52 2czoA4 ILE 354 HD13 -0.16 0.00 -0.07 -0.04 0.88 0.61 2czoA4 PRO 355 HA 0.10 0.14 0.39 -0.51 4.44 4.56 2czoA4 PRO 355 HB2 0.05 0.04 0.00 -0.04 2.28 2.33 2czoA4 PRO 355 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 2czoA4 PRO 355 HG2 0.05 0.01 0.01 -0.04 2.03 2.05 2czoA4 PRO 355 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 2czoA4 PRO 355 HD2 0.11 0.12 0.10 -0.04 3.68 3.97 2czoA4 PRO 355 HD3 0.11 0.05 0.14 -0.04 3.65 3.91 2czoA4 GLY 356 H 0.08 -0.03 -0.55 -0.55 8.43 7.38 2czoA4 GLY 356 HA2 0.03 -0.06 0.21 -0.51 4.01 3.68 2czoA4 GLY 356 HA3 0.10 0.05 0.21 -0.51 4.01 3.85 2czoA4 PRO 357 HA 0.02 0.16 0.41 -0.51 4.44 4.52 2czoA4 PRO 357 HB2 0.01 0.00 -0.06 -0.04 2.28 2.18 2czoA4 PRO 357 HB3 0.02 0.06 0.02 -0.04 2.02 2.07 2czoA4 PRO 357 HG2 0.00 -0.09 0.05 -0.04 2.03 1.95 2czoA4 PRO 357 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 2czoA4 PRO 357 HD2 0.02 0.03 0.01 -0.04 3.68 3.69 2czoA4 PRO 357 HD3 0.04 0.00 -0.44 -0.04 3.65 3.21 2czoA4 VAL 358 H -0.01 0.04 -0.10 -0.55 8.24 7.61 2czoA4 VAL 358 HA -0.01 0.06 0.35 -0.75 4.13 3.78 2czoA4 VAL 358 HB -0.02 -0.01 0.05 -0.04 2.12 2.09 2czoA4 VAL 358 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 2czoA4 VAL 358 HG23 -0.04 -0.07 -0.27 -0.04 0.95 0.54 2czoA4 PRO 359 HA -0.01 0.15 0.42 -0.51 4.44 4.49 2czoA4 PRO 359 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.27 2czoA4 PRO 359 HB3 0.01 0.08 0.13 -0.04 2.02 2.21 2czoA4 PRO 359 HG2 0.05 -0.09 0.14 -0.04 2.03 2.09 2czoA4 PRO 359 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2czoA4 PRO 359 HD2 0.02 -0.01 0.23 -0.04 3.68 3.87 2czoA4 PRO 359 HD3 0.01 0.34 0.27 -0.04 3.65 4.22 2czoA4 TYR 360 H 0.10 0.14 -0.05 -0.55 8.29 7.92 2czoA4 TYR 360 HA -0.05 0.19 0.90 -0.75 4.56 4.85 2czoA4 TYR 360 HB2 -0.02 0.03 -0.02 -0.04 3.06 3.01 2czoA4 TYR 360 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.96 2czoA4 TYR 360 HD2 -0.01 0.00 -0.06 -0.04 7.15 7.05 2czoA4 TYR 360 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 2czoA4 VAL 361 H -0.34 0.24 0.04 -0.55 8.24 7.62 2czoA4 VAL 361 HA -0.21 0.04 0.64 -0.75 4.13 3.86 2czoA4 VAL 361 HB -0.28 -0.05 -0.14 -0.04 2.12 1.61 2czoA4 VAL 361 HG13 -0.22 0.03 -0.16 -0.04 0.97 0.58 2czoA4 VAL 361 HG23 -0.33 -0.00 0.06 -0.04 0.95 0.63 2czoA4 THR 362 H -0.18 0.12 0.18 -0.55 8.28 7.85 2czoA4 THR 362 HA -0.25 0.27 0.63 -0.75 4.39 4.28 2czoA4 THR 362 HB -0.04 0.02 0.18 -0.04 4.32 4.44 2czoA4 THR 362 HG23 -0.00 0.06 -0.00 -0.04 1.22 1.24 2czoA4 ASN 363 H -0.09 0.23 0.16 -0.55 8.53 8.28 2czoA4 ASN 363 HA -0.16 0.12 0.36 -0.75 4.76 4.32 2czoA4 ASN 363 HB2 -0.05 -0.03 0.16 -0.04 2.88 2.92 2czoA4 ASN 363 HB3 -0.06 0.07 -0.00 -0.04 2.79 2.76 2czoA4 ASN 363 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2czoA4 ASN 363 HD22 0.02 0.05 0.03 -0.04 7.74 7.79 2czoA4 SER 364 H -0.09 0.06 -0.24 -0.55 8.46 7.64 2czoA4 SER 364 HA -0.09 0.15 0.49 -0.75 4.49 4.29 2czoA4 SER 364 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.95 2czoA4 SER 364 HB3 -0.06 0.03 -0.01 -0.04 3.93 3.84 2czoA4 ILE 365 H -0.12 -0.00 -0.15 -0.55 8.25 7.42 2czoA4 ILE 365 HA -0.11 0.08 0.38 -0.75 4.18 3.78 2czoA4 ILE 365 HB -0.19 -0.04 0.15 -0.04 1.89 1.77 2czoA4 ILE 365 HG12 -0.07 0.07 0.06 -0.04 1.49 1.51 2czoA4 ILE 365 HG13 -0.09 -0.10 0.14 -0.04 1.21 1.12 2czoA4 ILE 365 HG23 -0.14 0.01 -0.04 -0.04 0.93 0.73 2czoA4 ILE 365 HD13 -0.07 0.05 0.10 -0.04 0.88 0.92 2czoA4 THR 366 H -0.25 0.69 -0.36 -0.55 8.28 7.81 2czoA4 THR 366 HA -0.46 0.02 0.34 -0.75 4.39 3.53 2czoA4 THR 366 HB -0.41 0.12 0.04 -0.04 4.32 4.03 2czoA4 THR 366 HG23 -1.11 -0.01 -0.04 -0.04 1.22 0.01 2czoA4 LYS 367 H -0.22 0.37 -0.21 -0.55 8.42 7.80 2czoA4 LYS 367 HA -0.19 0.03 0.41 -0.75 4.32 3.83 2czoA4 LYS 367 HB2 -0.10 0.11 0.20 -0.04 1.87 2.03 2czoA4 LYS 367 HB3 -0.09 -0.00 0.06 -0.04 1.79 1.72 2czoA4 LYS 367 HG2 -0.15 -0.05 0.11 -0.04 1.46 1.32 2czoA4 LYS 367 HG3 -0.11 0.08 0.19 -0.04 1.46 1.57 2czoA4 LYS 367 HD2 -0.07 0.00 0.04 -0.04 1.69 1.62 2czoA4 LYS 367 HD3 -0.08 -0.01 0.04 -0.04 1.68 1.60 2czoA4 LYS 367 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 2czoA4 LYS 367 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2czoA4 LYS 368 H -0.12 0.41 -0.11 -0.55 8.42 8.05 2czoA4 LYS 368 HA -0.05 0.06 0.47 -0.75 4.32 4.04 2czoA4 LYS 368 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 2czoA4 LYS 368 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.69 2czoA4 LYS 368 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 2czoA4 LYS 368 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.46 2czoA4 LYS 368 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 2czoA4 LYS 368 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2czoA4 LYS 368 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2czoA4 LYS 368 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2czoA4 ARG 369 H -0.15 0.57 -0.21 -0.55 8.46 8.12 2czoA4 ARG 369 HA -0.05 0.02 0.44 -0.75 4.34 4.01 2czoA4 ARG 369 HB2 -0.22 0.15 0.21 -0.04 1.90 2.00 2czoA4 ARG 369 HB3 -0.10 -0.03 -0.03 -0.04 1.80 1.60 2czoA4 ARG 369 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.56 2czoA4 ARG 369 HG3 -0.13 -0.03 -0.07 -0.04 1.67 1.40 2czoA4 ARG 369 HD2 -0.12 -0.02 -0.06 -0.04 3.22 2.99 2czoA4 ARG 369 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.16 2czoA4 LYS 370 H -0.21 0.78 0.01 -0.55 8.42 8.45 2czoA4 LYS 370 HA 0.26 0.02 0.45 -0.75 4.32 4.30 2czoA4 LYS 370 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.79 2czoA4 LYS 370 HB3 -0.38 -0.04 0.05 -0.04 1.79 1.38 2czoA4 LYS 370 HG2 -0.32 -0.12 -0.03 -0.04 1.46 0.95 2czoA4 LYS 370 HG3 -0.19 0.18 0.28 -0.04 1.46 1.69 2czoA4 LYS 370 HD2 -0.06 0.10 -0.09 -0.04 1.69 1.59 2czoA4 LYS 370 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 2czoA4 LYS 370 HE2 -0.10 -0.12 0.05 -0.04 2.99 2.79 2czoA4 LYS 370 HE3 -0.12 -0.07 0.09 -0.04 2.99 2.85 2czoA4 GLU 371 H -0.06 0.42 -0.30 -0.55 8.60 8.12 2czoA4 GLU 371 HA 0.00 0.06 0.45 -0.75 4.29 4.05 2czoA4 GLU 371 HB2 -0.03 0.04 0.27 -0.04 2.09 2.33 2czoA4 GLU 371 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 2czoA4 GLU 371 HG2 -0.05 0.06 0.12 -0.04 2.34 2.43 2czoA4 GLU 371 HG3 -0.04 -0.10 -0.03 -0.04 2.34 2.13 2czoA4 ASP 372 H -0.01 0.55 -0.15 -0.55 8.40 8.25 2czoA4 ASP 372 HA 0.00 0.03 0.49 -0.75 4.63 4.40 2czoA4 ASP 372 HB2 -0.01 0.22 0.22 -0.04 2.71 3.10 2czoA4 ASP 372 HB3 -0.04 -0.00 -0.00 -0.04 2.70 2.61 2czoA4 LEU 373 H 0.02 0.36 -0.34 -0.55 8.37 7.87 2czoA4 LEU 373 HA -0.00 0.02 0.38 -0.75 4.35 3.99 2czoA4 LEU 373 HB2 0.06 0.14 0.20 -0.04 1.64 2.00 2czoA4 LEU 373 HB3 0.04 0.07 0.02 -0.04 1.64 1.72 2czoA4 LEU 373 HG -1.41 -0.03 -0.04 -0.04 1.64 0.13 2czoA4 LEU 373 HD13 -0.54 -0.02 0.01 -0.04 0.93 0.34 2czoA4 LEU 373 HD23 -0.68 0.01 -0.00 -0.04 0.89 0.18 2czoA4 ASN 374 H 0.04 0.43 -0.36 -0.55 8.53 8.10 2czoA4 ASN 374 HA 0.05 -0.12 0.56 -0.75 4.76 4.50 2czoA4 ASN 374 HB2 0.05 0.12 0.24 -0.04 2.88 3.25 2czoA4 ASN 374 HB3 0.03 0.21 0.22 -0.04 2.79 3.21 2czoA4 ASN 374 HD21 0.03 0.16 0.11 -0.04 7.03 7.29 2czoA4 ASN 374 HD22 0.02 -0.03 0.04 -0.04 7.74 7.72 2czoA4 ILE 375 H 0.02 0.31 -0.11 -0.55 8.25 7.92 2czoA4 ILE 375 HA 0.00 0.08 0.56 -0.75 4.18 4.06 2czoA4 ILE 375 HB -0.00 0.08 0.16 -0.04 1.89 2.09 2czoA4 ILE 375 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 2czoA4 ILE 375 HG13 0.01 -0.04 0.02 -0.04 1.21 1.16 2czoA4 ILE 375 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2czoA4 ILE 375 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 2czoA4 TYR 376 H 0.08 0.61 -0.11 -0.55 8.29 8.32 2czoA4 TYR 376 HA -0.12 0.03 0.44 -0.75 4.56 4.16 2czoA4 TYR 376 HB2 -0.16 0.01 0.06 -0.04 3.06 2.93 2czoA4 TYR 376 HB3 -0.11 0.04 0.17 -0.04 2.98 3.03 2czoA4 TYR 376 HD2 -0.12 -0.02 -0.00 -0.04 7.15 6.97 2czoA4 TYR 376 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 2czoA4 VAL 377 H -0.07 0.54 -0.11 -0.55 8.24 8.05 2czoA4 VAL 377 HA -0.45 0.04 0.44 -0.75 4.13 3.41 2czoA4 VAL 377 HB 0.17 -0.04 -0.09 -0.04 2.12 2.12 2czoA4 VAL 377 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.94 2czoA4 VAL 377 HG23 0.06 0.07 -0.12 -0.04 0.95 0.92 2czoA4 ALA 378 H -0.03 0.42 -0.10 -0.55 8.40 8.15 2czoA4 ALA 378 HA -0.01 -0.06 0.54 -0.75 4.34 4.06 2czoA4 ALA 378 HB3 -0.01 0.04 0.24 -0.04 1.41 1.64 2czoA4 ASP 379 H -0.06 0.40 -0.47 -0.55 8.40 7.73 2czoA4 ASP 379 HA -0.03 0.01 0.36 -0.75 4.63 4.21 2czoA4 ASP 379 HB2 -0.03 0.25 0.17 -0.04 2.71 3.07 2czoA4 ASP 379 HB3 -0.05 0.10 0.05 -0.04 2.70 2.75 2czoA4 LEU 380 H -0.12 0.36 -0.40 -0.55 8.37 7.67 2czoA4 LEU 380 HA -0.09 -0.01 0.34 -0.75 4.35 3.82 2czoA4 LEU 380 HB2 -0.03 0.11 0.08 -0.04 1.64 1.76 2czoA4 LEU 380 HB3 -0.07 -0.08 -0.03 -0.04 1.64 1.43 2czoA4 LEU 380 HG -0.31 0.22 0.25 -0.04 1.64 1.76 2czoA4 LEU 380 HD13 -0.25 -0.04 -0.01 -0.04 0.93 0.59 2czoA4 LEU 380 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 2czoA4 VAL 381 H -0.03 0.31 -0.20 -0.55 8.24 7.78 2czoA4 VAL 381 HA -0.01 -0.00 0.49 -0.75 4.13 3.85 2czoA4 VAL 381 HB -0.03 0.14 -0.05 -0.04 2.12 2.13 2czoA4 VAL 381 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.65 2czoA4 VAL 381 HG23 -0.03 -0.03 0.09 -0.04 0.95 0.94 2czoA4 ASN 382 H -0.03 0.25 -0.45 -0.55 8.53 7.76 2czoA4 ASN 382 HA -0.02 0.09 0.62 -0.75 4.76 4.69 2czoA4 ASN 382 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.86 2czoA4 ASN 382 HB3 -0.03 0.03 0.11 -0.04 2.79 2.86 2czoA4 ASN 382 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 2czoA4 ASN 382 HD22 -0.01 -0.08 0.03 -0.04 7.74 7.63 2czoA4 LEU 383 H -0.04 0.21 -0.59 -0.55 8.37 7.40 2czoA4 LEU 383 HA -0.05 0.04 0.53 -0.75 4.35 4.12 2czoA4 LEU 383 HB2 -0.09 0.14 0.17 -0.04 1.64 1.83 2czoA4 LEU 383 HB3 -0.11 -0.26 0.09 -0.04 1.64 1.32 2czoA4 LEU 383 HG -0.08 0.19 0.15 -0.04 1.64 1.85 2czoA4 LEU 383 HD13 -0.18 -0.05 0.02 -0.04 0.93 0.67 2czoA4 LEU 383 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2czoA4 PRO 384 HA -0.02 0.13 0.47 -0.51 4.44 4.51 2czoA4 PRO 384 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 2czoA4 PRO 384 HB3 -0.01 0.04 0.17 -0.04 2.02 2.18 2czoA4 PRO 384 HG2 -0.04 -0.04 0.17 -0.04 2.03 2.08 2czoA4 PRO 384 HG3 -0.01 0.00 0.20 -0.04 2.03 2.19 2czoA4 PRO 384 HD2 -0.06 0.05 0.32 -0.04 3.68 3.96 2czoA4 PRO 384 HD3 -0.03 0.22 0.31 -0.04 3.65 4.11 2czoA4 ASP 385 H -0.10 0.05 -0.12 -0.55 8.40 7.68 2czoA4 ASP 385 HA -0.17 0.17 0.56 -0.75 4.63 4.44 2czoA4 ASP 385 HB2 -0.20 0.06 0.13 -0.04 2.71 2.67 2czoA4 ASP 385 HB3 -0.39 -0.13 0.08 -0.04 2.70 2.23 2czoA4 TYR 386 H -0.74 0.16 0.11 -0.55 8.29 7.27 2czoA4 TYR 386 HA 0.01 0.23 0.53 -0.75 4.56 4.57 2czoA4 TYR 386 HB2 0.05 -0.01 0.13 -0.04 3.06 3.19 2czoA4 TYR 386 HB3 0.03 0.06 0.09 -0.04 2.98 3.12 2czoA4 TYR 386 HD2 0.11 0.01 -0.21 -0.04 7.15 7.02 2czoA4 TYR 386 HE2 0.21 0.00 -0.01 -0.04 6.85 7.01 2czoA4 ILE 387 H -0.12 0.08 -0.88 -0.55 8.25 6.79 2czoA4 ILE 387 HA 0.02 0.02 0.40 -0.75 4.18 3.86 2czoA4 ILE 387 HB -0.25 0.10 0.04 -0.04 1.89 1.73 2czoA4 ILE 387 HG12 -1.98 0.02 0.03 -0.04 1.49 -0.48 2czoA4 ILE 387 HG13 -0.59 -0.09 -0.03 -0.04 1.21 0.46 2czoA4 ILE 387 HG23 -0.29 0.02 -0.08 -0.04 0.93 0.53 2czoA4 ILE 387 HD13 -0.41 0.01 0.04 -0.04 0.88 0.48 2czoA4 SER 388 H -0.02 0.27 -0.19 -0.55 8.46 7.98 2czoA4 SER 388 HA 0.00 0.04 0.10 -0.75 4.49 3.88 2czoA4 SER 388 HB2 -0.01 0.22 0.25 -0.04 3.95 4.37 2czoA4 SER 388 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 2czoA4 ARG 389 H 0.08 0.15 -0.48 -0.55 8.46 7.66 2czoA4 ARG 389 HA 0.06 0.14 0.73 -0.75 4.34 4.52 2czoA4 ARG 389 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 2czoA4 ARG 389 HB3 0.06 0.02 0.03 -0.04 1.80 1.86 2czoA4 ARG 389 HG2 -0.01 -0.25 0.22 -0.04 1.67 1.58 2czoA4 ARG 389 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.69 2czoA4 ARG 389 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2czoA4 ARG 389 HD3 -0.02 0.08 0.04 -0.04 3.22 3.28 2czoA4 SER 390 H 0.11 0.47 -0.61 -0.55 8.46 7.87 2czoA4 SER 390 HA 0.16 0.10 0.25 -0.75 4.49 4.26 2czoA4 SER 390 HB2 0.26 -0.01 0.18 -0.04 3.95 4.34 2czoA4 SER 390 HB3 0.13 0.17 0.16 -0.04 3.93 4.35 2czoA4 GLU 391 H 0.12 0.28 0.19 -0.55 8.60 8.64 2czoA4 GLU 391 HA 0.17 0.11 0.48 -0.75 4.29 4.30 2czoA4 GLU 391 HB2 0.06 0.29 0.17 -0.04 2.09 2.57 2czoA4 GLU 391 HB3 0.07 -0.10 0.10 -0.04 1.99 2.02 2czoA4 GLU 391 HG2 0.18 -0.01 0.05 -0.04 2.34 2.52 2czoA4 GLU 391 HG3 0.07 0.01 -0.02 -0.04 2.34 2.35 2czoA4 MET 392 H 0.13 0.06 -0.09 -0.55 8.47 8.02 2czoA4 MET 392 HA 0.05 0.10 0.36 -0.75 4.52 4.28 2czoA4 MET 392 HB2 0.17 -0.07 0.09 -0.04 2.15 2.30 2czoA4 MET 392 HB3 0.11 0.10 -0.10 -0.04 2.03 2.10 2czoA4 MET 392 HG2 0.06 0.06 -0.01 -0.04 2.63 2.70 2czoA4 MET 392 HG3 0.05 -0.02 0.01 -0.04 2.56 2.56 2czoA4 MET 392 HE3 0.21 -0.03 -0.29 -0.04 2.10 1.95 2czoA4 VAL 393 H 0.10 0.09 -0.32 -0.55 8.24 7.56 2czoA4 VAL 393 HA -0.07 0.07 0.44 -0.75 4.13 3.82 2czoA4 VAL 393 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 2czoA4 VAL 393 HG13 0.13 0.03 -0.07 -0.04 0.97 1.02 2czoA4 VAL 393 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.89 2czoA4 HIS 394 H 0.19 0.45 -0.24 -0.55 8.41 8.27 2czoA4 HIS 394 HA 0.27 0.04 0.33 -0.75 4.63 4.51 2czoA4 HIS 394 HB2 0.10 0.03 0.06 -0.04 3.26 3.41 2czoA4 HIS 394 HB3 0.07 0.05 0.15 -0.04 3.20 3.42 2czoA4 HIS 394 HD2 0.10 0.02 0.04 -0.04 6.97 7.09 2czoA4 HIS 394 HE1 0.03 -0.05 -0.08 -0.04 7.75 7.60 2czoA4 SER 395 H -0.01 0.40 -0.52 -0.55 8.46 7.78 2czoA4 SER 395 HA -0.29 0.00 0.27 -0.75 4.49 3.72 2czoA4 SER 395 HB2 -0.03 0.21 0.12 -0.04 3.95 4.21 2czoA4 SER 395 HB3 -0.10 0.02 -0.08 -0.04 3.93 3.73 2czoA4 LEU 396 H -0.24 0.32 -0.50 -0.55 8.37 7.40 2czoA4 LEU 396 HA -0.29 -0.01 0.36 -0.75 4.35 3.66 2czoA4 LEU 396 HB2 -0.36 -0.05 0.06 -0.04 1.64 1.25 2czoA4 LEU 396 HB3 -0.70 0.31 0.09 -0.04 1.64 1.29 2czoA4 LEU 396 HG -0.49 -0.02 -0.17 -0.04 1.64 0.92 2czoA4 LEU 396 HD13 -0.59 -0.03 -0.08 -0.04 0.93 0.19 2czoA4 LEU 396 HD23 -0.80 -0.01 -0.14 -0.04 0.89 -0.10 2czoA4 PHE 397 H -0.27 0.32 -0.48 -0.55 8.34 7.36 2czoA4 PHE 397 HA -0.03 0.08 0.55 -0.75 4.62 4.46 2czoA4 PHE 397 HB2 -0.02 0.10 0.13 -0.04 3.15 3.31 2czoA4 PHE 397 HB3 -0.00 -0.09 0.04 -0.04 3.06 2.97 2czoA4 PHE 397 HD2 0.02 0.01 -0.17 -0.04 7.28 7.10 2czoA4 PHE 397 HE2 0.01 -0.00 -0.18 -0.04 7.38 7.16 2czoA4 PHE 397 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.08 2czoA4 VAL 398 H -0.07 0.43 -0.54 -0.55 8.24 7.51 2czoA4 VAL 398 HA -0.01 0.08 0.83 -0.75 4.13 4.27 2czoA4 VAL 398 HB -0.06 -0.08 -0.02 -0.04 2.12 1.93 2czoA4 VAL 398 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.40 2czoA4 VAL 398 HG23 -0.09 -0.03 -0.02 -0.04 0.95 0.77 2czoA4 VAL 399 H 0.00 0.14 0.11 -0.55 8.24 7.95 2czoA4 VAL 399 HA -0.01 0.18 0.93 -0.75 4.13 4.48 2czoA4 VAL 399 HB 0.02 0.04 0.02 -0.04 2.12 2.16 2czoA4 VAL 399 HG13 0.01 -0.06 -0.04 -0.04 0.97 0.84 2czoA4 VAL 399 HG23 0.00 0.04 0.05 -0.04 0.95 0.99 2czoA4 LEU 400 H -0.02 0.21 0.16 -0.55 8.37 8.17 2czoA4 LEU 400 HA -0.01 0.12 0.85 -0.75 4.35 4.56 2czoA4 LEU 400 HB2 -0.02 0.02 0.14 -0.04 1.64 1.75 2czoA4 LEU 400 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.56 2czoA4 LEU 400 HG -0.02 0.00 -0.01 -0.04 1.64 1.58 2czoA4 LEU 400 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 2czoA4 LEU 400 HD23 -0.03 -0.00 -0.26 -0.04 0.89 0.56 2czoA4 ASN 401 H -0.01 0.16 0.13 -0.55 8.53 8.27 2czoA4 ASN 401 HA -0.01 -0.00 0.33 -0.75 4.76 4.33 2czoA4 ASN 401 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 2czoA4 ASN 401 HB3 -0.01 0.11 0.13 -0.04 2.79 2.97 2czoA4 ASN 401 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 2czoA4 ASN 401 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2czoA4 ASN 402 H -0.00 0.04 -0.32 -0.55 8.53 7.70 2czoA4 ASN 402 HA -0.01 0.11 0.26 -0.75 4.76 4.37 2czoA4 ASN 402 HB2 -0.01 0.31 -0.42 -0.04 2.88 2.72 2czoA4 ASN 402 HB3 -0.00 -0.06 -0.09 -0.04 2.79 2.60 2czoA4 ASN 402 HD21 -0.01 -0.02 0.04 -0.04 7.03 6.99 2czoA4 ASN 402 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.71