============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 3 0.840 16.951 4.070 -5.859 -99.200 -91.000 PHE 6 1.000 9.934 4.065 3.083 -99.200 -91.000 HIS 34 0.900 14.681 -2.343 1.240 -99.200 -91.000 PHE 40 1.000 4.012 -2.434 1.846 -99.200 -91.000 TYR 51 0.840 -1.035 -5.580 -6.505 -99.200 -91.000 TRP 53 1.040 2.973 -1.145 -2.862 -99.200 -91.000 TRP6 53 1.020 4.792 0.314 -3.150 -99.200 -91.000 PHE 75 1.000 -4.858 4.687 0.657 -99.200 -91.000 TYR 83 0.840 -10.874 -2.282 -2.523 -99.200 -91.000 HIS 84 0.900 -11.732 6.814 -4.510 -99.200 -91.000 TYR 86 0.840 -16.759 7.573 -2.396 -99.200 -91.000 TRP 100 1.040 -10.785 -1.881 4.737 -99.200 -91.000 TRP6 100 1.020 -10.263 -1.728 2.460 -99.200 -91.000 HIS 103 0.900 -12.390 -6.303 -4.274 -99.200 -91.000 TRP 106 1.040 -11.323 -9.720 4.177 -99.200 -91.000 TRP6 106 1.020 -13.419 -9.382 5.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwoA1 GLY 259 HA2 -0.03 -0.05 0.15 -0.51 4.01 3.57 2kwoA1 GLY 259 HA3 -0.01 -0.06 0.22 -0.51 4.01 3.65 2kwoA1 SER 260 H -0.16 0.14 0.10 -0.55 8.46 7.99 2kwoA1 SER 260 HA -0.59 0.04 0.37 -0.75 4.49 3.56 2kwoA1 SER 260 HB2 -0.10 0.14 -0.19 -0.04 3.95 3.76 2kwoA1 SER 260 HB3 -0.18 -0.34 0.22 -0.04 3.93 3.59 2kwoA1 TYR 261 H -0.31 0.15 0.21 -0.55 8.29 7.78 2kwoA1 TYR 261 HA -0.05 0.01 0.17 -0.75 4.56 3.93 2kwoA1 TYR 261 HB2 -0.02 -0.42 -0.36 -0.04 3.06 2.22 2kwoA1 TYR 261 HB3 -0.01 0.57 -0.20 -0.04 2.98 3.30 2kwoA1 TYR 261 HD2 -0.01 0.07 -0.34 -0.04 7.15 6.83 2kwoA1 TYR 261 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 2kwoA1 CYS 262 H -0.04 0.10 -0.07 -0.55 8.50 7.94 2kwoA1 CYS 262 HA -0.05 0.18 -0.23 -0.75 4.58 3.73 2kwoA1 CYS 262 HB2 -0.83 0.04 0.05 -0.04 2.97 2.18 2kwoA1 CYS 262 HB3 -0.28 -0.03 0.22 -0.04 2.97 2.84 2kwoA1 ASP 263 H 0.13 0.61 0.50 -0.55 8.40 9.10 2kwoA1 ASP 263 HA 0.03 0.13 0.39 -0.75 4.63 4.43 2kwoA1 ASP 263 HB2 -0.03 0.01 0.15 -0.04 2.71 2.80 2kwoA1 ASP 263 HB3 -0.02 0.01 0.19 -0.04 2.70 2.84 2kwoA1 PHE 264 H 0.25 -0.31 -0.93 -0.55 8.34 6.80 2kwoA1 PHE 264 HA 0.01 0.30 0.83 -0.75 4.62 5.01 2kwoA1 PHE 264 HB2 0.02 -0.19 0.03 -0.04 3.15 2.98 2kwoA1 PHE 264 HB3 0.01 0.10 0.06 -0.04 3.06 3.19 2kwoA1 PHE 264 HD2 -0.01 -0.14 0.01 -0.04 7.28 7.09 2kwoA1 PHE 264 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.29 2kwoA1 PHE 264 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 2kwoA1 CYS 265 H 0.14 -0.19 0.02 -0.55 8.50 7.93 2kwoA1 CYS 265 HA 0.05 0.30 0.83 -0.75 4.58 5.01 2kwoA1 CYS 265 HB2 0.22 -0.28 0.08 -0.04 2.97 2.94 2kwoA1 CYS 265 HB3 0.08 -0.04 -0.16 -0.04 2.97 2.81 2kwoA1 LEU 266 H 0.03 0.05 0.24 -0.55 8.37 8.15 2kwoA1 LEU 266 HA -0.12 -0.01 0.10 -0.75 4.35 3.56 2kwoA1 LEU 266 HB2 -0.38 0.17 0.16 -0.04 1.64 1.55 2kwoA1 LEU 266 HB3 -1.29 -0.01 0.07 -0.04 1.64 0.38 2kwoA1 LEU 266 HG -0.09 -0.21 -0.83 -0.04 1.64 0.47 2kwoA1 LEU 266 HD13 -0.13 0.01 -0.17 -0.04 0.93 0.59 2kwoA1 LEU 266 HD23 0.06 0.03 -0.16 -0.04 0.89 0.78 2kwoA1 GLY 267 H 0.07 -0.18 -0.12 -0.55 8.43 7.64 2kwoA1 GLY 267 HA2 0.00 0.28 0.73 -0.51 4.01 4.52 2kwoA1 GLY 267 HA3 0.08 -0.22 0.43 -0.51 4.01 3.80 2kwoA1 GLY 268 H 0.18 0.27 0.42 -0.55 8.43 8.75 2kwoA1 GLY 268 HA2 0.10 0.20 0.51 -0.51 4.01 4.31 2kwoA1 GLY 268 HA3 0.09 0.08 0.33 -0.51 4.01 4.00 2kwoA1 SER 269 H 0.06 0.29 0.11 -0.55 8.46 8.38 2kwoA1 SER 269 HA 0.15 -0.05 0.59 -0.75 4.49 4.43 2kwoA1 SER 269 HB2 0.04 0.05 0.10 -0.04 3.95 4.09 2kwoA1 SER 269 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 2kwoA1 ASN 270 H 0.04 0.13 0.01 -0.55 8.53 8.17 2kwoA1 ASN 270 HA 0.02 0.23 0.44 -0.75 4.76 4.69 2kwoA1 ASN 270 HB2 0.02 0.01 -0.00 -0.04 2.88 2.87 2kwoA1 ASN 270 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 2kwoA1 ASN 270 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 2kwoA1 ASN 270 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2kwoA1 MET 271 H 0.06 -0.05 -1.68 -0.55 8.47 6.25 2kwoA1 MET 271 HA -0.00 0.11 -0.04 -0.75 4.52 3.84 2kwoA1 MET 271 HB2 0.03 0.02 -0.49 -0.04 2.15 1.66 2kwoA1 MET 271 HB3 0.04 -0.10 -0.13 -0.04 2.03 1.79 2kwoA1 MET 271 HG2 0.01 -0.02 -0.15 -0.04 2.63 2.44 2kwoA1 MET 271 HG3 0.00 -0.06 -0.27 -0.04 2.56 2.19 2kwoA1 MET 271 HE3 -0.01 0.09 -0.08 -0.04 2.10 2.06 2kwoA1 ASN 272 H -0.06 0.51 -0.14 -0.55 8.53 8.30 2kwoA1 ASN 272 HA -0.09 0.06 0.73 -0.75 4.76 4.71 2kwoA1 ASN 272 HB2 -0.41 0.05 0.20 -0.04 2.88 2.68 2kwoA1 ASN 272 HB3 -0.21 -0.19 0.26 -0.04 2.79 2.60 2kwoA1 ASN 272 HD21 -0.52 0.03 0.04 -0.04 7.03 6.54 2kwoA1 ASN 272 HD22 -0.46 -0.07 0.02 -0.04 7.74 7.19 2kwoA1 LYS 273 H 0.12 0.10 0.25 -0.55 8.42 8.34 2kwoA1 LYS 273 HA 0.01 0.06 0.34 -0.75 4.32 3.97 2kwoA1 LYS 273 HB2 0.06 -0.20 0.02 -0.04 1.87 1.71 2kwoA1 LYS 273 HB3 0.01 0.18 -0.01 -0.04 1.79 1.93 2kwoA1 LYS 273 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 2kwoA1 LYS 273 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 2kwoA1 LYS 273 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2kwoA1 LYS 273 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2kwoA1 LYS 273 HE2 -0.10 0.25 -0.21 -0.04 2.99 2.89 2kwoA1 LYS 273 HE3 -0.05 -0.16 -0.57 -0.04 2.99 2.16 2kwoA1 LYS 274 H -0.00 0.20 0.15 -0.55 8.42 8.21 2kwoA1 LYS 274 HA -0.00 0.07 0.41 -0.75 4.32 4.03 2kwoA1 LYS 274 HB2 0.01 0.19 0.35 -0.04 1.87 2.38 2kwoA1 LYS 274 HB3 0.01 0.02 0.13 -0.04 1.79 1.90 2kwoA1 LYS 274 HG2 0.02 -0.21 -0.49 -0.04 1.46 0.74 2kwoA1 LYS 274 HG3 0.05 0.05 -0.06 -0.04 1.46 1.46 2kwoA1 LYS 274 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2kwoA1 LYS 274 HD3 0.00 -0.04 0.05 -0.04 1.68 1.66 2kwoA1 LYS 274 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2kwoA1 LYS 274 HE3 -0.00 0.04 0.04 -0.04 2.99 3.02 2kwoA1 SER 275 H -0.04 0.37 -0.90 -0.55 8.46 7.34 2kwoA1 SER 275 HA -0.03 0.21 0.81 -0.75 4.49 4.72 2kwoA1 SER 275 HB2 -0.10 -0.03 0.04 -0.04 3.95 3.82 2kwoA1 SER 275 HB3 -0.06 -0.00 0.10 -0.04 3.93 3.93 2kwoA1 GLY 276 H -0.03 -0.07 0.03 -0.55 8.43 7.82 2kwoA1 GLY 276 HA2 -0.02 -0.09 0.03 -0.51 4.01 3.42 2kwoA1 GLY 276 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2kwoA1 ARG 277 H -0.07 0.13 -0.53 -0.55 8.46 7.44 2kwoA1 ARG 277 HA -0.03 0.33 0.96 -0.75 4.34 4.84 2kwoA1 ARG 277 HB2 -0.07 -0.04 -0.06 -0.04 1.90 1.69 2kwoA1 ARG 277 HB3 -0.06 0.01 -0.23 -0.04 1.80 1.47 2kwoA1 ARG 277 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.51 2kwoA1 ARG 277 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 2kwoA1 ARG 277 HD2 -0.03 0.12 -0.03 -0.04 3.22 3.25 2kwoA1 ARG 277 HD3 -0.03 0.29 -0.30 -0.04 3.22 3.13 2kwoA1 PRO 278 HA -0.01 -0.07 -0.24 -0.51 4.44 3.61 2kwoA1 PRO 278 HB2 -0.01 0.03 0.24 -0.04 2.28 2.49 2kwoA1 PRO 278 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 2kwoA1 PRO 278 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 2kwoA1 PRO 278 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2kwoA1 PRO 278 HD2 -0.03 0.10 0.10 -0.04 3.68 3.81 2kwoA1 PRO 278 HD3 -0.02 0.20 0.28 -0.04 3.65 4.06 2kwoA1 GLU 279 H -0.05 0.17 0.27 -0.55 8.60 8.43 2kwoA1 GLU 279 HA -0.04 0.16 0.72 -0.75 4.29 4.38 2kwoA1 GLU 279 HB2 -0.24 0.05 0.09 -0.04 2.09 1.94 2kwoA1 GLU 279 HB3 -0.04 -0.15 0.23 -0.04 1.99 2.00 2kwoA1 GLU 279 HG2 -0.13 -0.15 0.05 -0.04 2.34 2.06 2kwoA1 GLU 279 HG3 -0.02 0.04 0.09 -0.04 2.34 2.41 2kwoA1 GLU 280 H 0.10 -0.01 0.05 -0.55 8.60 8.19 2kwoA1 GLU 280 HA 0.04 -0.07 0.48 -0.75 4.29 3.99 2kwoA1 GLU 280 HB2 0.01 0.11 -0.33 -0.04 2.09 1.83 2kwoA1 GLU 280 HB3 0.00 -0.02 0.16 -0.04 1.99 2.09 2kwoA1 GLU 280 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2kwoA1 GLU 280 HG3 0.01 0.07 0.00 -0.04 2.34 2.37 2kwoA1 LEU 281 H 0.05 -0.03 0.09 -0.55 8.37 7.94 2kwoA1 LEU 281 HA -0.17 0.11 0.18 -0.75 4.35 3.72 2kwoA1 LEU 281 HB2 -0.04 0.11 -0.10 -0.04 1.64 1.57 2kwoA1 LEU 281 HB3 -0.12 -0.20 -0.08 -0.04 1.64 1.19 2kwoA1 LEU 281 HG 0.01 0.05 -0.40 -0.04 1.64 1.25 2kwoA1 LEU 281 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.65 2kwoA1 LEU 281 HD23 -0.64 -0.02 -0.27 -0.04 0.89 -0.08 2kwoA1 VAL 282 H -0.21 -0.45 0.20 -0.55 8.24 7.23 2kwoA1 VAL 282 HA -0.13 0.25 0.62 -0.75 4.13 4.12 2kwoA1 VAL 282 HB -1.00 0.07 -0.10 -0.04 2.12 1.05 2kwoA1 VAL 282 HG13 -0.22 0.08 -0.25 -0.04 0.97 0.54 2kwoA1 VAL 282 HG23 -0.88 -0.11 0.04 -0.04 0.95 -0.04 2kwoA1 SER 283 H 0.02 0.28 0.01 -0.55 8.46 8.23 2kwoA1 SER 283 HA 0.18 0.16 0.09 -0.75 4.49 4.16 2kwoA1 SER 283 HB2 0.02 -0.02 -0.16 -0.04 3.95 3.75 2kwoA1 SER 283 HB3 0.05 0.13 -0.15 -0.04 3.93 3.93 2kwoA1 CYS 284 H 0.16 -0.03 0.00 -0.55 8.50 8.08 2kwoA1 CYS 284 HA 0.15 0.24 0.84 -0.75 4.58 5.05 2kwoA1 CYS 284 HB2 0.06 0.29 0.29 -0.04 2.97 3.57 2kwoA1 CYS 284 HB3 0.01 -0.42 0.36 -0.04 2.97 2.88 2kwoA1 ALA 285 H 0.00 0.23 0.22 -0.55 8.40 8.31 2kwoA1 ALA 285 HA 0.01 0.21 0.58 -0.75 4.34 4.39 2kwoA1 ALA 285 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2kwoA1 ASP 286 H -0.03 -0.33 -0.60 -0.55 8.40 6.90 2kwoA1 ASP 286 HA -0.02 0.31 0.89 -0.75 4.63 5.06 2kwoA1 ASP 286 HB2 -0.07 -0.17 0.00 -0.04 2.71 2.44 2kwoA1 ASP 286 HB3 -0.05 0.05 -0.11 -0.04 2.70 2.55 2kwoA1 CYS 287 H -0.03 -0.29 0.05 -0.55 8.50 7.69 2kwoA1 CYS 287 HA -0.02 0.34 0.91 -0.75 4.58 5.06 2kwoA1 CYS 287 HB2 -0.02 0.09 0.07 -0.04 2.97 3.07 2kwoA1 CYS 287 HB3 -0.03 0.02 -0.20 -0.04 2.97 2.73 2kwoA1 GLY 288 H 0.00 -0.15 0.16 -0.55 8.43 7.89 2kwoA1 GLY 288 HA2 0.01 0.19 0.39 -0.51 4.01 4.10 2kwoA1 GLY 288 HA3 -0.02 0.18 0.50 -0.51 4.01 4.15 2kwoA1 ARG 289 H 0.05 -0.07 0.12 -0.55 8.46 8.02 2kwoA1 ARG 289 HA -0.00 0.24 1.02 -0.75 4.34 4.84 2kwoA1 ARG 289 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 2kwoA1 ARG 289 HB3 0.04 -0.13 0.12 -0.04 1.80 1.78 2kwoA1 ARG 289 HG2 0.20 -0.12 0.01 -0.04 1.67 1.71 2kwoA1 ARG 289 HG3 0.16 0.19 -0.23 -0.04 1.67 1.75 2kwoA1 ARG 289 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 2kwoA1 ARG 289 HD3 0.02 0.08 0.03 -0.04 3.22 3.30 2kwoA1 SER 290 H 0.00 0.22 0.20 -0.55 8.46 8.34 2kwoA1 SER 290 HA 0.08 0.53 0.18 -0.75 4.49 4.53 2kwoA1 SER 290 HB2 -0.03 -0.14 -0.47 -0.04 3.95 3.27 2kwoA1 SER 290 HB3 -0.06 -0.17 -0.27 -0.04 3.93 3.39 2kwoA1 GLY 291 H -0.19 -0.14 0.19 -0.55 8.43 7.74 2kwoA1 GLY 291 HA2 -0.03 -0.23 0.66 -0.51 4.01 3.90 2kwoA1 GLY 291 HA3 -0.05 0.21 0.31 -0.51 4.01 3.97 2kwoA1 HIS 292 H -0.17 0.07 0.15 -0.55 8.41 7.92 2kwoA1 HIS 292 HA -0.17 0.36 0.79 -0.75 4.63 4.85 2kwoA1 HIS 292 HB2 -0.15 -0.05 0.21 -0.04 3.26 3.24 2kwoA1 HIS 292 HB3 -0.13 0.05 0.09 -0.04 3.20 3.17 2kwoA1 HIS 292 HD2 -0.05 -0.04 -0.07 -0.04 6.97 6.76 2kwoA1 HIS 292 HE1 0.02 -0.15 0.18 -0.04 7.75 7.76 2kwoA1 PRO 293 HA -0.86 0.08 0.25 -0.51 4.44 3.39 2kwoA1 PRO 293 HB2 -0.03 0.06 -0.04 -0.04 2.28 2.22 2kwoA1 PRO 293 HB3 0.11 0.01 0.08 -0.04 2.02 2.18 2kwoA1 PRO 293 HG2 -0.02 0.12 0.08 -0.04 2.03 2.17 2kwoA1 PRO 293 HG3 -0.13 0.11 0.05 -0.04 2.03 2.03 2kwoA1 PRO 293 HD2 -0.05 0.02 0.16 -0.04 3.68 3.77 2kwoA1 PRO 293 HD3 -0.11 0.42 0.27 -0.04 3.65 4.19 2kwoA1 THR 294 H -0.13 -0.00 -0.75 -0.55 8.28 6.85 2kwoA1 THR 294 HA -0.10 0.23 0.67 -0.75 4.39 4.44 2kwoA1 THR 294 HB -0.11 -0.03 -0.02 -0.04 4.32 4.12 2kwoA1 THR 294 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.13 2kwoA1 CYS 295 H -0.22 0.09 -0.03 -0.55 8.50 7.79 2kwoA1 CYS 295 HA -0.33 0.20 0.58 -0.75 4.58 4.27 2kwoA1 CYS 295 HB2 -0.60 -0.10 0.07 -0.04 2.97 2.31 2kwoA1 CYS 295 HB3 -0.42 0.08 0.11 -0.04 2.97 2.70 2kwoA1 LEU 296 H -0.48 0.06 -0.46 -0.55 8.37 6.94 2kwoA1 LEU 296 HA -0.47 0.15 0.58 -0.75 4.35 3.85 2kwoA1 LEU 296 HB2 -1.19 -0.12 -0.05 -0.04 1.64 0.24 2kwoA1 LEU 296 HB3 -1.31 0.04 -0.08 -0.04 1.64 0.25 2kwoA1 LEU 296 HG -0.54 -0.05 -0.34 -0.04 1.64 0.67 2kwoA1 LEU 296 HD13 -1.22 -0.04 -0.66 -0.04 0.93 -1.03 2kwoA1 LEU 296 HD23 0.09 0.02 -0.12 -0.04 0.89 0.84 2kwoA1 GLN 297 H -0.24 0.01 -0.53 -0.55 8.47 7.16 2kwoA1 GLN 297 HA -0.03 0.07 0.30 -0.75 4.36 3.95 2kwoA1 GLN 297 HB2 0.03 0.25 -0.09 -0.04 2.15 2.30 2kwoA1 GLN 297 HB3 0.05 -0.06 0.21 -0.04 2.02 2.17 2kwoA1 GLN 297 HG2 -0.03 0.00 0.00 -0.04 2.40 2.34 2kwoA1 GLN 297 HG3 -0.09 0.01 -0.31 -0.04 2.39 1.96 2kwoA1 GLN 297 HE21 -0.01 0.05 -0.17 -0.04 6.97 6.81 2kwoA1 GLN 297 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 2kwoA1 PHE 298 H -0.01 0.29 -0.06 -0.55 8.34 8.01 2kwoA1 PHE 298 HA 0.03 0.08 0.38 -0.75 4.62 4.35 2kwoA1 PHE 298 HB2 -0.05 -0.03 0.10 -0.04 3.15 3.13 2kwoA1 PHE 298 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.05 2kwoA1 PHE 298 HD2 -0.05 0.07 -0.22 -0.04 7.28 7.05 2kwoA1 PHE 298 HE2 -0.26 0.06 -0.13 -0.04 7.38 7.01 2kwoA1 PHE 298 HZ 0.29 0.01 -0.14 -0.04 7.32 7.44 2kwoA1 THR 299 H 0.08 0.17 0.20 -0.55 8.28 8.19 2kwoA1 THR 299 HA 0.06 0.25 0.80 -0.75 4.39 4.74 2kwoA1 THR 299 HB 0.01 -0.20 0.10 -0.04 4.32 4.19 2kwoA1 THR 299 HG23 0.03 -0.07 0.13 -0.04 1.22 1.27 2kwoA1 LEU 300 H 0.03 0.19 0.14 -0.55 8.37 8.17 2kwoA1 LEU 300 HA 0.03 0.14 0.39 -0.75 4.35 4.15 2kwoA1 LEU 300 HB2 0.02 0.02 0.19 -0.04 1.64 1.83 2kwoA1 LEU 300 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 2kwoA1 LEU 300 HG 0.01 0.05 0.01 -0.04 1.64 1.67 2kwoA1 LEU 300 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2kwoA1 LEU 300 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2kwoA1 ASN 301 H 0.01 0.12 0.03 -0.55 8.53 8.14 2kwoA1 ASN 301 HA 0.00 0.08 0.29 -0.75 4.76 4.38 2kwoA1 ASN 301 HB2 -0.00 -0.00 0.13 -0.04 2.88 2.97 2kwoA1 ASN 301 HB3 -0.01 -0.06 0.07 -0.04 2.79 2.75 2kwoA1 ASN 301 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2kwoA1 ASN 301 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2kwoA1 MET 302 H -0.02 -0.04 -0.61 -0.55 8.47 7.25 2kwoA1 MET 302 HA -0.07 -0.00 -0.56 -0.75 4.52 3.14 2kwoA1 MET 302 HB2 -0.13 0.20 -0.69 -0.04 2.15 1.49 2kwoA1 MET 302 HB3 -0.07 0.07 0.05 -0.04 2.03 2.03 2kwoA1 MET 302 HG2 -1.04 0.03 -0.15 -0.04 2.63 1.43 2kwoA1 MET 302 HG3 -0.89 0.08 -0.44 -0.04 2.56 1.27 2kwoA1 MET 302 HE3 -0.36 0.04 -0.18 -0.04 2.10 1.55 2kwoA1 THR 303 H 0.06 0.61 -0.03 -0.55 8.28 8.37 2kwoA1 THR 303 HA 0.22 -0.04 0.31 -0.75 4.39 4.12 2kwoA1 THR 303 HB 0.05 0.10 0.20 -0.04 4.32 4.63 2kwoA1 THR 303 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 2kwoA1 GLU 304 H 0.03 0.65 -0.24 -0.55 8.60 8.49 2kwoA1 GLU 304 HA 0.03 0.01 0.28 -0.75 4.29 3.86 2kwoA1 GLU 304 HB2 0.01 0.08 0.01 -0.04 2.09 2.16 2kwoA1 GLU 304 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2kwoA1 GLU 304 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 2kwoA1 GLU 304 HG3 0.02 0.24 -0.23 -0.04 2.34 2.33 2kwoA1 ALA 305 H 0.03 0.55 -0.20 -0.55 8.40 8.23 2kwoA1 ALA 305 HA 0.05 -0.01 0.53 -0.75 4.34 4.15 2kwoA1 ALA 305 HB3 -0.00 0.02 0.23 -0.04 1.41 1.61 2kwoA1 VAL 306 H 0.10 0.80 0.03 -0.55 8.24 8.61 2kwoA1 VAL 306 HA 0.35 -0.04 0.24 -0.75 4.13 3.93 2kwoA1 VAL 306 HB -0.24 -0.04 -0.08 -0.04 2.12 1.73 2kwoA1 VAL 306 HG13 0.14 -0.01 -0.06 -0.04 0.97 1.00 2kwoA1 VAL 306 HG23 0.03 0.03 -0.14 -0.04 0.95 0.82 2kwoA1 LYS 307 H 0.05 0.43 -0.19 -0.55 8.42 8.16 2kwoA1 LYS 307 HA -0.01 0.01 0.44 -0.75 4.32 4.01 2kwoA1 LYS 307 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 2kwoA1 LYS 307 HB3 0.02 -0.07 0.01 -0.04 1.79 1.70 2kwoA1 LYS 307 HG2 -0.02 0.18 0.07 -0.04 1.46 1.65 2kwoA1 LYS 307 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 2kwoA1 LYS 307 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 2kwoA1 LYS 307 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2kwoA1 LYS 307 HE2 0.02 -0.21 -0.42 -0.04 2.99 2.34 2kwoA1 LYS 307 HE3 0.03 0.27 -0.08 -0.04 2.99 3.17 2kwoA1 THR 308 H 0.11 0.18 -0.45 -0.55 8.28 7.58 2kwoA1 THR 308 HA 0.07 0.08 0.67 -0.75 4.39 4.45 2kwoA1 THR 308 HB 0.07 -0.08 0.05 -0.04 4.32 4.32 2kwoA1 THR 308 HG23 0.05 -0.03 0.04 -0.04 1.22 1.24 2kwoA1 TYR 309 H 0.32 0.47 0.10 -0.55 8.29 8.63 2kwoA1 TYR 309 HA 0.06 0.16 0.74 -0.75 4.56 4.76 2kwoA1 TYR 309 HB2 0.05 -0.04 0.15 -0.04 3.06 3.18 2kwoA1 TYR 309 HB3 0.05 0.07 0.12 -0.04 2.98 3.18 2kwoA1 TYR 309 HD2 0.08 0.26 -0.08 -0.04 7.15 7.37 2kwoA1 TYR 309 HE2 0.10 0.25 0.00 -0.04 6.85 7.16 2kwoA1 LYS 310 H -0.22 0.06 0.14 -0.55 8.42 7.84 2kwoA1 LYS 310 HA -0.12 0.06 0.36 -0.75 4.32 3.87 2kwoA1 LYS 310 HB2 -0.14 0.01 0.21 -0.04 1.87 1.92 2kwoA1 LYS 310 HB3 -0.38 -0.01 0.08 -0.04 1.79 1.44 2kwoA1 LYS 310 HG2 -0.04 0.08 0.01 -0.04 1.46 1.46 2kwoA1 LYS 310 HG3 -0.08 -0.17 0.04 -0.04 1.46 1.21 2kwoA1 LYS 310 HD2 -0.01 0.03 0.06 -0.04 1.69 1.72 2kwoA1 LYS 310 HD3 0.04 0.00 0.07 -0.04 1.68 1.75 2kwoA1 LYS 310 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2kwoA1 LYS 310 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 2kwoA1 TRP 311 H -1.69 0.04 -0.04 -0.55 7.97 5.73 2kwoA1 TRP 311 HA -0.21 0.02 0.37 -0.75 4.62 4.05 2kwoA1 TRP 311 HB2 -0.06 -0.00 -0.03 -0.04 3.23 3.09 2kwoA1 TRP 311 HB3 -0.10 0.41 0.29 -0.04 3.23 3.80 2kwoA1 TRP 311 HD1 0.02 0.06 -0.03 -0.04 7.22 7.24 2kwoA1 TRP 311 HE1 0.43 -0.03 -0.14 -0.04 10.20 10.42 2kwoA1 TRP 311 HE3 0.02 0.29 -0.45 -0.04 7.59 7.41 2kwoA1 TRP 311 HZ2 0.29 -0.02 -0.09 -0.04 7.44 7.58 2kwoA1 TRP 311 HZ3 0.04 0.38 0.04 -0.04 7.13 7.54 2kwoA1 TRP 311 HH2 0.11 -0.05 -0.09 -0.04 7.19 7.11 2kwoA1 GLN 312 H -0.05 0.58 -0.81 -0.55 8.47 7.64 2kwoA1 GLN 312 HA -0.21 -0.32 0.37 -0.75 4.36 3.44 2kwoA1 GLN 312 HB2 -0.20 0.17 -0.22 -0.04 2.15 1.86 2kwoA1 GLN 312 HB3 -0.18 0.05 -0.35 -0.04 2.02 1.50 2kwoA1 GLN 312 HG2 -0.09 -0.11 -0.12 -0.04 2.40 2.04 2kwoA1 GLN 312 HG3 -0.14 -0.15 -0.21 -0.04 2.39 1.86 2kwoA1 GLN 312 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.92 2kwoA1 GLN 312 HE22 -0.03 -0.03 -0.10 -0.04 7.69 7.48 2kwoA1 CYS 313 H -0.55 -0.06 0.04 -0.55 8.50 7.38 2kwoA1 CYS 313 HA -1.84 0.12 0.24 -0.75 4.58 2.35 2kwoA1 CYS 313 HB2 -0.19 0.05 0.07 -0.04 2.97 2.87 2kwoA1 CYS 313 HB3 -0.23 0.06 0.15 -0.04 2.97 2.91 2kwoA1 ILE 314 H -0.30 0.14 0.13 -0.55 8.25 7.68 2kwoA1 ILE 314 HA -0.11 0.14 0.36 -0.75 4.18 3.82 2kwoA1 ILE 314 HB -0.06 -0.03 0.19 -0.04 1.89 1.94 2kwoA1 ILE 314 HG12 -0.03 0.02 0.07 -0.04 1.49 1.51 2kwoA1 ILE 314 HG13 -0.17 0.05 0.02 -0.04 1.21 1.08 2kwoA1 ILE 314 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 2kwoA1 ILE 314 HD13 -0.29 0.02 -0.01 -0.04 0.88 0.56 2kwoA1 GLU 315 H -0.09 0.09 -0.06 -0.55 8.60 7.99 2kwoA1 GLU 315 HA -0.04 0.07 0.20 -0.75 4.29 3.76 2kwoA1 GLU 315 HB2 -0.06 -0.03 -0.02 -0.04 2.09 1.94 2kwoA1 GLU 315 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 2kwoA1 GLU 315 HG2 -0.04 0.05 0.05 -0.04 2.34 2.36 2kwoA1 GLU 315 HG3 -0.05 -0.09 0.07 -0.04 2.34 2.23 2kwoA1 CYS 316 H -0.13 0.21 -0.66 -0.55 8.50 7.38 2kwoA1 CYS 316 HA -0.05 0.14 0.74 -0.75 4.58 4.65 2kwoA1 CYS 316 HB2 -0.14 -0.04 -0.18 -0.04 2.97 2.57 2kwoA1 CYS 316 HB3 -0.07 0.00 0.00 -0.04 2.97 2.86 2kwoA1 LYS 317 H -0.13 0.54 0.01 -0.55 8.42 8.29 2kwoA1 LYS 317 HA -0.16 0.11 0.32 -0.75 4.32 3.83 2kwoA1 LYS 317 HB2 0.00 -0.10 0.01 -0.04 1.87 1.74 2kwoA1 LYS 317 HB3 -0.10 -0.05 0.02 -0.04 1.79 1.61 2kwoA1 LYS 317 HG2 0.17 -0.15 -0.22 -0.04 1.46 1.22 2kwoA1 LYS 317 HG3 0.37 -0.08 -0.04 -0.04 1.46 1.67 2kwoA1 LYS 317 HD2 0.01 0.32 -0.01 -0.04 1.69 1.96 2kwoA1 LYS 317 HD3 0.05 -0.20 -0.12 -0.04 1.68 1.37 2kwoA1 LYS 317 HE2 0.37 -0.06 -0.12 -0.04 2.99 3.15 2kwoA1 LYS 317 HE3 0.05 0.09 -0.25 -0.04 2.99 2.84 2kwoA1 SER 318 H -0.01 0.10 -0.67 -0.55 8.46 7.34 2kwoA1 SER 318 HA -0.03 -0.17 0.28 -0.75 4.49 3.82 2kwoA1 SER 318 HB2 -0.02 -0.33 -0.11 -0.04 3.95 3.44 2kwoA1 SER 318 HB3 -0.02 0.08 -0.16 -0.04 3.93 3.80 2kwoA1 CYS 319 H -0.09 -0.40 0.24 -0.55 8.50 7.69 2kwoA1 CYS 319 HA -0.20 0.33 0.42 -0.75 4.58 4.37 2kwoA1 CYS 319 HB2 -0.35 0.00 0.21 -0.04 2.97 2.79 2kwoA1 CYS 319 HB3 -0.04 -0.34 0.25 -0.04 2.97 2.80 2kwoA1 ILE 320 H -0.13 0.09 0.49 -0.55 8.25 8.15 2kwoA1 ILE 320 HA -0.03 0.30 0.84 -0.75 4.18 4.54 2kwoA1 ILE 320 HB 0.03 0.09 0.11 -0.04 1.89 2.08 2kwoA1 ILE 320 HG12 -0.18 0.02 -0.35 -0.04 1.49 0.95 2kwoA1 ILE 320 HG13 -0.02 0.06 0.06 -0.04 1.21 1.27 2kwoA1 ILE 320 HG23 0.00 0.02 -0.08 -0.04 0.93 0.84 2kwoA1 ILE 320 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.70 2kwoA1 LEU 321 H -0.21 -0.29 0.36 -0.55 8.37 7.68 2kwoA1 LEU 321 HA -0.16 0.28 0.64 -0.75 4.35 4.35 2kwoA1 LEU 321 HB2 -0.15 -0.18 0.12 -0.04 1.64 1.39 2kwoA1 LEU 321 HB3 -0.16 0.21 0.11 -0.04 1.64 1.76 2kwoA1 LEU 321 HG -0.58 -0.13 0.07 -0.04 1.64 0.96 2kwoA1 LEU 321 HD13 -0.16 0.05 -0.33 -0.04 0.93 0.45 2kwoA1 LEU 321 HD23 -1.00 -0.04 -0.17 -0.04 0.89 -0.36 2kwoA1 CYS 322 H -0.07 -0.37 -0.13 -0.55 8.50 7.38 2kwoA1 CYS 322 HA -0.02 0.35 0.69 -0.75 4.58 4.84 2kwoA1 CYS 322 HB2 0.11 -0.35 0.06 -0.04 2.97 2.75 2kwoA1 CYS 322 HB3 0.03 0.13 0.01 -0.04 2.97 3.10 2kwoA1 GLY 323 H -0.04 -0.40 -0.40 -0.55 8.43 7.05 2kwoA1 GLY 323 HA2 -0.02 0.52 0.26 -0.51 4.01 4.25 2kwoA1 GLY 323 HA3 -0.01 0.17 0.36 -0.51 4.01 4.02 2kwoA1 THR 324 H 0.03 -0.36 -0.07 -0.55 8.28 7.34 2kwoA1 THR 324 HA 0.02 0.38 0.84 -0.75 4.39 4.87 2kwoA1 THR 324 HB 0.02 0.24 -0.22 -0.04 4.32 4.32 2kwoA1 THR 324 HG23 0.09 -0.13 -0.07 -0.04 1.22 1.06 2kwoA1 SER 325 H 0.03 -0.38 0.23 -0.55 8.46 7.79 2kwoA1 SER 325 HA -0.00 -0.14 0.33 -0.75 4.49 3.93 2kwoA1 SER 325 HB2 0.04 0.06 0.13 -0.04 3.95 4.14 2kwoA1 SER 325 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.78 2kwoA1 GLU 326 H 0.19 -0.19 -0.76 -0.55 8.60 7.29 2kwoA1 GLU 326 HA 0.05 0.21 0.21 -0.75 4.29 4.01 2kwoA1 GLU 326 HB2 0.00 -0.18 0.08 -0.04 2.09 1.96 2kwoA1 GLU 326 HB3 -0.18 -0.10 0.16 -0.04 1.99 1.83 2kwoA1 GLU 326 HG2 0.01 0.12 0.01 -0.04 2.34 2.44 2kwoA1 GLU 326 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 2kwoA1 ASN 327 H -0.23 0.00 0.04 -0.55 8.53 7.80 2kwoA1 ASN 327 HA 0.05 0.24 0.51 -0.75 4.76 4.80 2kwoA1 ASN 327 HB2 -0.02 -0.12 0.13 -0.04 2.88 2.82 2kwoA1 ASN 327 HB3 0.10 -0.07 0.01 -0.04 2.79 2.80 2kwoA1 ASN 327 HD21 -0.05 0.06 0.00 -0.04 7.03 7.01 2kwoA1 ASN 327 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2kwoA1 ASP 328 H 0.59 -0.11 -0.32 -0.55 8.40 8.00 2kwoA1 ASP 328 HA 0.12 -0.17 0.24 -0.75 4.63 4.06 2kwoA1 ASP 328 HB2 0.13 0.01 0.16 -0.04 2.71 2.97 2kwoA1 ASP 328 HB3 0.11 -0.02 0.03 -0.04 2.70 2.78 2kwoA1 ASP 329 H 0.18 -0.12 -1.17 -0.55 8.40 6.74 2kwoA1 ASP 329 HA 0.08 0.29 0.85 -0.75 4.63 5.10 2kwoA1 ASP 329 HB2 0.05 0.13 0.06 -0.04 2.71 2.90 2kwoA1 ASP 329 HB3 0.04 -0.09 -0.01 -0.04 2.70 2.60 2kwoA1 GLN 330 H 0.22 -0.34 -0.26 -0.55 8.47 7.54 2kwoA1 GLN 330 HA 0.04 0.40 0.76 -0.75 4.36 4.81 2kwoA1 GLN 330 HB2 0.44 -0.21 -0.00 -0.04 2.15 2.34 2kwoA1 GLN 330 HB3 0.23 0.07 -0.01 -0.04 2.02 2.27 2kwoA1 GLN 330 HG2 0.15 -0.18 -0.27 -0.04 2.40 2.06 2kwoA1 GLN 330 HG3 0.02 0.05 -0.12 -0.04 2.39 2.30 2kwoA1 GLN 330 HE21 -0.05 0.10 -0.09 -0.04 6.97 6.90 2kwoA1 GLN 330 HE22 -0.02 -0.12 -0.24 -0.04 7.69 7.27 2kwoA1 LEU 331 H 0.09 -0.26 -0.15 -0.55 8.37 7.52 2kwoA1 LEU 331 HA -0.43 -0.25 -0.49 -0.75 4.35 2.43 2kwoA1 LEU 331 HB2 0.01 0.22 -0.07 -0.04 1.64 1.76 2kwoA1 LEU 331 HB3 -0.81 0.11 -0.23 -0.04 1.64 0.67 2kwoA1 LEU 331 HG -0.37 -0.22 0.01 -0.04 1.64 1.01 2kwoA1 LEU 331 HD13 -0.04 0.07 -0.09 -0.04 0.93 0.83 2kwoA1 LEU 331 HD23 -0.96 -0.04 -0.16 -0.04 0.89 -0.31 2kwoA1 LEU 332 H -0.50 0.12 0.01 -0.55 8.37 7.45 2kwoA1 LEU 332 HA -0.46 0.40 0.96 -0.75 4.35 4.50 2kwoA1 LEU 332 HB2 -1.22 -0.02 0.18 -0.04 1.64 0.54 2kwoA1 LEU 332 HB3 -1.88 0.07 -0.14 -0.04 1.64 -0.35 2kwoA1 LEU 332 HG -0.67 0.07 -0.09 -0.04 1.64 0.91 2kwoA1 LEU 332 HD13 -2.17 -0.05 -0.09 -0.04 0.93 -1.43 2kwoA1 LEU 332 HD23 -0.47 0.02 -0.44 -0.04 0.89 -0.04 2kwoA1 PHE 333 H 0.19 0.45 0.07 -0.55 8.34 8.50 2kwoA1 PHE 333 HA 0.07 0.19 0.66 -0.75 4.62 4.78 2kwoA1 PHE 333 HB2 0.05 0.15 0.26 -0.04 3.15 3.57 2kwoA1 PHE 333 HB3 0.05 -0.07 -0.01 -0.04 3.06 2.99 2kwoA1 PHE 333 HD2 -0.03 0.17 0.05 -0.04 7.28 7.43 2kwoA1 PHE 333 HE2 -0.06 0.09 -0.08 -0.04 7.38 7.29 2kwoA1 PHE 333 HZ -0.05 -0.03 -0.11 -0.04 7.32 7.08 2kwoA1 CYS 334 H 0.16 0.50 0.15 -0.55 8.50 8.75 2kwoA1 CYS 334 HA 0.17 0.86 0.59 -0.75 4.58 5.44 2kwoA1 CYS 334 HB2 -0.43 0.10 -0.07 -0.04 2.97 2.53 2kwoA1 CYS 334 HB3 -0.11 0.05 0.08 -0.04 2.97 2.96 2kwoA1 ASP 335 H 0.10 0.49 0.18 -0.55 8.40 8.62 2kwoA1 ASP 335 HA -0.07 0.13 0.59 -0.75 4.63 4.53 2kwoA1 ASP 335 HB2 0.02 -0.14 0.24 -0.04 2.71 2.78 2kwoA1 ASP 335 HB3 0.06 0.07 0.05 -0.04 2.70 2.84 2kwoA1 ASP 336 H -0.06 0.24 -1.20 -0.55 8.40 6.83 2kwoA1 ASP 336 HA -0.05 0.03 0.64 -0.75 4.63 4.49 2kwoA1 ASP 336 HB2 -0.06 0.04 -0.18 -0.04 2.71 2.47 2kwoA1 ASP 336 HB3 -0.09 -0.07 -0.09 -0.04 2.70 2.40 2kwoA1 CYS 337 H -0.05 0.28 0.12 -0.55 8.50 8.30 2kwoA1 CYS 337 HA 0.02 0.17 0.44 -0.75 4.58 4.46 2kwoA1 CYS 337 HB2 -0.08 -0.07 -0.07 -0.04 2.97 2.71 2kwoA1 CYS 337 HB3 -0.17 0.08 0.07 -0.04 2.97 2.91 2kwoA1 ASP 338 H 0.02 0.16 0.25 -0.55 8.40 8.28 2kwoA1 ASP 338 HA 0.14 0.08 0.21 -0.75 4.63 4.30 2kwoA1 ASP 338 HB2 0.48 -0.01 0.14 -0.04 2.71 3.28 2kwoA1 ASP 338 HB3 0.44 0.02 0.52 -0.04 2.70 3.64 2kwoA1 ARG 339 H 0.27 0.14 -0.09 -0.55 8.46 8.23 2kwoA1 ARG 339 HA 0.15 0.12 0.37 -0.75 4.34 4.23 2kwoA1 ARG 339 HB2 0.09 -0.12 0.08 -0.04 1.90 1.91 2kwoA1 ARG 339 HB3 0.22 0.03 0.05 -0.04 1.80 2.06 2kwoA1 ARG 339 HG2 0.10 0.13 0.05 -0.04 1.67 1.91 2kwoA1 ARG 339 HG3 -0.00 -0.11 -0.06 -0.04 1.67 1.46 2kwoA1 ARG 339 HD2 -0.09 -0.21 0.03 -0.04 3.22 2.90 2kwoA1 ARG 339 HD3 -0.07 0.11 0.02 -0.04 3.22 3.24 2kwoA1 GLY 340 H 0.03 0.33 0.03 -0.55 8.43 8.28 2kwoA1 GLY 340 HA2 -0.37 0.48 0.48 -0.51 4.01 4.09 2kwoA1 GLY 340 HA3 -0.27 0.01 0.08 -0.51 4.01 3.32 2kwoA1 TYR 341 H -0.30 0.54 0.33 -0.55 8.29 8.32 2kwoA1 TYR 341 HA -0.19 -0.10 0.98 -0.75 4.56 4.50 2kwoA1 TYR 341 HB2 -0.17 0.07 0.08 -0.04 3.06 3.01 2kwoA1 TYR 341 HB3 -0.04 0.00 -0.13 -0.04 2.98 2.78 2kwoA1 TYR 341 HD2 0.13 -0.03 -0.63 -0.04 7.15 6.58 2kwoA1 TYR 341 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 2kwoA1 HIS 342 H -0.26 0.06 0.05 -0.55 8.41 7.71 2kwoA1 HIS 342 HA -0.08 -0.00 -0.35 -0.75 4.63 3.45 2kwoA1 HIS 342 HB2 -0.45 0.11 0.03 -0.04 3.26 2.92 2kwoA1 HIS 342 HB3 0.06 0.10 -0.04 -0.04 3.20 3.29 2kwoA1 HIS 342 HD2 0.08 -0.14 0.04 -0.04 6.97 6.91 2kwoA1 HIS 342 HE1 -0.05 -0.09 0.03 -0.04 7.75 7.60 2kwoA1 MET 343 H -0.02 0.40 -0.21 -0.55 8.47 8.10 2kwoA1 MET 343 HA -0.22 0.03 0.34 -0.75 4.52 3.91 2kwoA1 MET 343 HB2 -0.01 0.01 -0.07 -0.04 2.15 2.05 2kwoA1 MET 343 HB3 -0.12 -0.13 -0.02 -0.04 2.03 1.72 2kwoA1 MET 343 HG2 -0.33 -0.15 -0.12 -0.04 2.63 1.98 2kwoA1 MET 343 HG3 -0.36 0.17 0.03 -0.04 2.56 2.36 2kwoA1 MET 343 HE3 -0.04 -0.01 -0.46 -0.04 2.10 1.56 2kwoA1 TYR 344 H 0.29 -0.18 -1.34 -0.55 8.29 6.52 2kwoA1 TYR 344 HA -0.00 0.27 0.91 -0.75 4.56 4.99 2kwoA1 TYR 344 HB2 -0.01 0.06 0.12 -0.04 3.06 3.19 2kwoA1 TYR 344 HB3 -0.02 0.08 -0.09 -0.04 2.98 2.91 2kwoA1 TYR 344 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.97 2kwoA1 TYR 344 HE2 -0.09 -0.08 -0.04 -0.04 6.85 6.60 2kwoA1 CYS 345 H -0.01 0.26 -0.13 -0.55 8.50 8.07 2kwoA1 CYS 345 HA -0.12 0.24 0.89 -0.75 4.58 4.83 2kwoA1 CYS 345 HB2 -0.05 -0.09 -0.03 -0.04 2.97 2.77 2kwoA1 CYS 345 HB3 -0.12 -0.03 0.04 -0.04 2.97 2.82 2kwoA1 LEU 346 H 0.11 -0.04 -0.09 -0.55 8.37 7.81 2kwoA1 LEU 346 HA 0.42 -0.04 0.27 -0.75 4.35 4.24 2kwoA1 LEU 346 HB2 0.21 0.07 -0.45 -0.04 1.64 1.43 2kwoA1 LEU 346 HB3 0.51 -0.03 0.00 -0.04 1.64 2.08 2kwoA1 LEU 346 HG 0.05 0.10 -0.08 -0.04 1.64 1.67 2kwoA1 LEU 346 HD13 -0.07 0.03 -0.02 -0.04 0.93 0.82 2kwoA1 LEU 346 HD23 0.05 0.00 -0.19 -0.04 0.89 0.72 2kwoA1 ASN 347 H 0.21 0.02 0.08 -0.55 8.53 8.30 2kwoA1 ASN 347 HA 0.07 0.20 0.67 -0.75 4.76 4.94 2kwoA1 ASN 347 HB2 0.10 -0.09 0.10 -0.04 2.88 2.95 2kwoA1 ASN 347 HB3 0.10 0.02 0.01 -0.04 2.79 2.88 2kwoA1 ASN 347 HD21 0.03 -0.06 0.00 -0.04 7.03 6.97 2kwoA1 ASN 347 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 2kwoA1 PRO 348 HA 0.07 0.24 0.71 -0.51 4.44 4.95 2kwoA1 PRO 348 HB2 0.08 0.03 0.13 -0.04 2.28 2.48 2kwoA1 PRO 348 HB3 0.08 0.03 0.02 -0.04 2.02 2.12 2kwoA1 PRO 348 HG2 0.10 0.02 0.02 -0.04 2.03 2.13 2kwoA1 PRO 348 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 2kwoA1 PRO 348 HD2 0.18 -0.05 -0.05 -0.04 3.68 3.73 2kwoA1 PRO 348 HD3 0.10 0.05 0.11 -0.04 3.65 3.87 2kwoA1 PRO 349 HA 0.06 -0.14 0.24 -0.51 4.44 4.09 2kwoA1 PRO 349 HB2 0.08 0.04 0.01 -0.04 2.28 2.37 2kwoA1 PRO 349 HB3 0.08 -0.15 -0.13 -0.04 2.02 1.78 2kwoA1 PRO 349 HG2 0.06 -0.03 -0.05 -0.04 2.03 1.97 2kwoA1 PRO 349 HG3 0.06 0.08 -0.13 -0.04 2.03 2.01 2kwoA1 PRO 349 HD2 0.06 0.23 -0.24 -0.04 3.68 3.70 2kwoA1 PRO 349 HD3 0.08 0.34 -0.89 -0.04 3.65 3.13 2kwoA1 VAL 350 H -0.05 0.13 0.34 -0.55 8.24 8.10 2kwoA1 VAL 350 HA -0.00 0.22 0.89 -0.75 4.13 4.48 2kwoA1 VAL 350 HB -0.05 -0.06 0.18 -0.04 2.12 2.15 2kwoA1 VAL 350 HG13 -0.13 0.06 0.00 -0.04 0.97 0.86 2kwoA1 VAL 350 HG23 -0.18 0.00 -0.29 -0.04 0.95 0.44 2kwoA1 ALA 351 H -0.03 0.05 0.22 -0.55 8.40 8.10 2kwoA1 ALA 351 HA -0.03 0.23 0.87 -0.75 4.34 4.65 2kwoA1 ALA 351 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2kwoA1 GLU 352 H -0.05 -0.11 0.15 -0.55 8.60 8.04 2kwoA1 GLU 352 HA -0.05 0.11 0.37 -0.75 4.29 3.97 2kwoA1 GLU 352 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 2kwoA1 GLU 352 HB3 -0.02 0.38 0.09 -0.04 1.99 2.40 2kwoA1 GLU 352 HG2 -0.02 -0.15 -0.24 -0.04 2.34 1.89 2kwoA1 GLU 352 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 2kwoA1 PRO 353 HA 0.00 0.07 0.38 -0.51 4.44 4.38 2kwoA1 PRO 353 HB2 -0.02 0.08 0.11 -0.04 2.28 2.41 2kwoA1 PRO 353 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 2kwoA1 PRO 353 HG2 -0.02 -0.03 0.19 -0.04 2.03 2.12 2kwoA1 PRO 353 HG3 0.00 0.14 0.13 -0.04 2.03 2.27 2kwoA1 PRO 353 HD2 -0.03 -0.57 0.37 -0.04 3.68 3.41 2kwoA1 PRO 353 HD3 -0.01 0.24 0.15 -0.04 3.65 3.99 2kwoA1 PRO 354 HA 0.04 0.16 0.77 -0.51 4.44 4.90 2kwoA1 PRO 354 HB2 0.21 -0.02 -0.04 -0.04 2.28 2.39 2kwoA1 PRO 354 HB3 0.13 0.01 -0.09 -0.04 2.02 2.03 2kwoA1 PRO 354 HG2 -0.72 0.11 -0.25 -0.04 2.03 1.13 2kwoA1 PRO 354 HG3 -0.11 0.03 -0.06 -0.04 2.03 1.85 2kwoA1 PRO 354 HD2 -0.25 0.18 -0.33 -0.04 3.68 3.24 2kwoA1 PRO 354 HD3 -0.13 -0.01 -0.03 -0.04 3.65 3.44 2kwoA1 GLU 355 H -0.04 0.61 -0.15 -0.55 8.60 8.47 2kwoA1 GLU 355 HA -0.08 0.03 0.21 -0.75 4.29 3.70 2kwoA1 GLU 355 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 2kwoA1 GLU 355 HB3 -0.02 0.06 0.13 -0.04 1.99 2.12 2kwoA1 GLU 355 HG2 0.00 0.12 0.02 -0.04 2.34 2.44 2kwoA1 GLU 355 HG3 0.02 -0.17 -0.07 -0.04 2.34 2.08 2kwoA1 GLY 356 H 0.05 -0.12 -0.76 -0.55 8.43 7.05 2kwoA1 GLY 356 HA2 0.15 0.17 0.99 -0.51 4.01 4.80 2kwoA1 GLY 356 HA3 0.08 -0.09 0.32 -0.51 4.01 3.81 2kwoA1 SER 357 H 0.10 -0.06 0.08 -0.55 8.46 8.04 2kwoA1 SER 357 HA 0.14 0.05 0.44 -0.75 4.49 4.36 2kwoA1 SER 357 HB2 0.12 -0.01 0.23 -0.04 3.95 4.25 2kwoA1 SER 357 HB3 0.10 -0.05 0.18 -0.04 3.93 4.11 2kwoA1 TRP 358 H 0.16 0.01 0.07 -0.55 7.97 7.67 2kwoA1 TRP 358 HA -0.10 -0.08 0.39 -0.75 4.62 4.08 2kwoA1 TRP 358 HB2 -0.08 -0.10 -0.14 -0.04 3.23 2.87 2kwoA1 TRP 358 HB3 -0.08 0.47 -0.51 -0.04 3.23 3.07 2kwoA1 TRP 358 HD1 -0.16 -0.06 -0.03 -0.04 7.22 6.93 2kwoA1 TRP 358 HE1 -0.24 -0.01 -0.05 -0.04 10.20 9.87 2kwoA1 TRP 358 HE3 -0.23 0.16 -0.37 -0.04 7.59 7.11 2kwoA1 TRP 358 HZ2 -0.26 -0.11 -0.05 -0.04 7.44 6.98 2kwoA1 TRP 358 HZ3 -0.61 0.17 -0.12 -0.04 7.13 6.53 2kwoA1 TRP 358 HH2 -1.57 -0.14 -0.02 -0.04 7.19 5.41 2kwoA1 SER 359 H -0.52 0.08 0.11 -0.55 8.46 7.58 2kwoA1 SER 359 HA -0.38 -0.02 0.57 -0.75 4.49 3.91 2kwoA1 SER 359 HB2 -0.34 0.02 -0.02 -0.04 3.95 3.57 2kwoA1 SER 359 HB3 -0.16 -0.02 0.01 -0.04 3.93 3.73 2kwoA1 CYS 360 H -0.54 -0.03 0.08 -0.55 8.50 7.46 2kwoA1 CYS 360 HA -1.88 0.33 0.66 -0.75 4.58 2.94 2kwoA1 CYS 360 HB2 -0.88 -0.10 0.19 -0.04 2.97 2.15 2kwoA1 CYS 360 HB3 -0.58 0.28 0.09 -0.04 2.97 2.71 2kwoA1 HIS 361 H -0.28 0.19 0.15 -0.55 8.41 7.92 2kwoA1 HIS 361 HA -0.04 0.23 0.67 -0.75 4.63 4.74 2kwoA1 HIS 361 HB2 0.12 0.07 0.07 -0.04 3.26 3.48 2kwoA1 HIS 361 HB3 0.20 0.03 0.07 -0.04 3.20 3.46 2kwoA1 HIS 361 HD2 0.07 0.00 -0.47 -0.04 6.97 6.54 2kwoA1 HIS 361 HE1 -0.19 0.07 -0.06 -0.04 7.75 7.52 2kwoA1 LEU 362 H -0.20 0.09 0.02 -0.55 8.37 7.73 2kwoA1 LEU 362 HA 0.22 0.18 0.41 -0.75 4.35 4.40 2kwoA1 LEU 362 HB2 -0.09 -0.07 0.10 -0.04 1.64 1.54 2kwoA1 LEU 362 HB3 -0.02 0.12 0.02 -0.04 1.64 1.73 2kwoA1 LEU 362 HG -0.14 -0.08 0.05 -0.04 1.64 1.43 2kwoA1 LEU 362 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 2kwoA1 LEU 362 HD23 0.24 0.03 -0.01 -0.04 0.89 1.11 2kwoA1 CYS 363 H -0.04 0.02 -0.38 -0.55 8.50 7.55 2kwoA1 CYS 363 HA 0.01 0.20 0.31 -0.75 4.58 4.34 2kwoA1 CYS 363 HB2 0.05 0.07 -0.10 -0.04 2.97 2.95 2kwoA1 CYS 363 HB3 -0.04 0.10 -0.04 -0.04 2.97 2.95 2kwoA1 TRP 364 H 0.22 0.03 -0.62 -0.55 7.97 7.05 2kwoA1 TRP 364 HA -0.08 0.12 0.55 -0.75 4.62 4.45 2kwoA1 TRP 364 HB2 -0.12 0.16 0.23 -0.04 3.23 3.46 2kwoA1 TRP 364 HB3 -0.05 0.04 -0.02 -0.04 3.23 3.16 2kwoA1 TRP 364 HD1 -0.16 -0.11 -0.18 -0.04 7.22 6.72 2kwoA1 TRP 364 HE1 -0.15 -0.03 -0.03 -0.04 10.20 9.96 2kwoA1 TRP 364 HE3 -0.04 -0.00 -0.05 -0.04 7.59 7.46 2kwoA1 TRP 364 HZ2 -0.07 -0.00 -0.01 -0.04 7.44 7.32 2kwoA1 TRP 364 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.07 2kwoA1 TRP 364 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.14 2kwoA1 GLU 365 H 0.21 0.76 0.04 -0.55 8.60 9.07 2kwoA1 GLU 365 HA 0.05 0.06 0.46 -0.75 4.29 4.10 2kwoA1 GLU 365 HB2 0.08 0.07 0.06 -0.04 2.09 2.27 2kwoA1 GLU 365 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 2kwoA1 GLU 365 HG2 0.19 -0.08 0.12 -0.04 2.34 2.53 2kwoA1 GLU 365 HG3 0.15 -0.03 -0.02 -0.04 2.34 2.40 2kwoA1 LEU 366 H 0.06 0.11 -0.81 -0.55 8.37 7.18 2kwoA1 LEU 366 HA -0.01 0.10 0.46 -0.75 4.35 4.14 2kwoA1 LEU 366 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 2kwoA1 LEU 366 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.55 2kwoA1 LEU 366 HG -0.01 -0.02 -0.00 -0.04 1.64 1.56 2kwoA1 LEU 366 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2kwoA1 LEU 366 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 2kwoA1 LEU 367 H -0.05 -0.05 -0.46 -0.55 8.37 7.26 2kwoA1 LEU 367 HA -0.13 0.05 0.45 -0.75 4.35 3.97 2kwoA1 LEU 367 HB2 -0.26 -0.09 0.47 -0.04 1.64 1.71 2kwoA1 LEU 367 HB3 -0.63 -0.00 0.12 -0.04 1.64 1.09 2kwoA1 LEU 367 HG -0.19 0.00 0.06 -0.04 1.64 1.47 2kwoA1 LEU 367 HD13 0.05 0.04 -0.09 -0.04 0.93 0.89 2kwoA1 LEU 367 HD23 -0.65 -0.02 -0.01 -0.04 0.89 0.17 2kwoA1 LYS 368 H -0.25 0.73 0.11 -0.55 8.42 8.46 2kwoA1 LYS 368 HA -0.21 0.00 0.41 -0.75 4.32 3.77 2kwoA1 LYS 368 HB2 -0.09 0.08 -0.07 -0.04 1.87 1.75 2kwoA1 LYS 368 HB3 -0.15 -0.03 0.07 -0.04 1.79 1.64 2kwoA1 LYS 368 HG2 -0.17 0.42 0.21 -0.04 1.46 1.88 2kwoA1 LYS 368 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2kwoA1 LYS 368 HD2 -0.11 -0.04 -0.05 -0.04 1.69 1.45 2kwoA1 LYS 368 HD3 -0.27 -0.00 0.01 -0.04 1.68 1.38 2kwoA1 LYS 368 HE2 -0.75 -0.07 0.02 -0.04 2.99 2.15 2kwoA1 LYS 368 HE3 -0.87 -0.09 -0.04 -0.04 2.99 1.95 2kwoA1 GLU 369 H -0.08 0.19 -0.70 -0.55 8.60 7.47 2kwoA1 GLU 369 HA -0.05 -0.01 0.32 -0.75 4.29 3.80 2kwoA1 GLU 369 HB2 -0.03 0.18 0.21 -0.04 2.09 2.41 2kwoA1 GLU 369 HB3 -0.03 0.05 -0.06 -0.04 1.99 1.91 2kwoA1 GLU 369 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 2kwoA1 GLU 369 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 2kwoA1 LYS 370 H -0.08 0.19 -0.45 -0.55 8.42 7.53 2kwoA1 LYS 370 HA -0.04 -0.04 0.40 -0.75 4.32 3.88 2kwoA1 LYS 370 HB2 -0.09 0.11 0.30 -0.04 1.87 2.15 2kwoA1 LYS 370 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 2kwoA1 LYS 370 HG2 -0.07 0.18 0.27 -0.04 1.46 1.80 2kwoA1 LYS 370 HG3 -0.06 -0.16 0.07 -0.04 1.46 1.28 2kwoA1 LYS 370 HD2 -0.03 -0.07 0.04 -0.04 1.69 1.59 2kwoA1 LYS 370 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 2kwoA1 LYS 370 HE2 -0.04 0.04 -0.19 -0.04 2.99 2.76 2kwoA1 LYS 370 HE3 -0.03 -0.11 -0.03 -0.04 2.99 2.79 2kwoA1 ALA 371 H -0.09 0.21 -0.03 -0.55 8.40 7.94 2kwoA1 ALA 371 HA -0.07 -0.09 0.26 -0.75 4.34 3.69 2kwoA1 ALA 371 HB3 -0.06 0.03 0.00 -0.04 1.41 1.34 2kwoA1 SER 372 H -0.04 0.03 0.08 -0.55 8.46 7.98 2kwoA1 SER 372 HA -0.03 0.15 0.47 -0.75 4.49 4.33 2kwoA1 SER 372 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 2kwoA1 SER 372 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98