============================================================================= 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 4 0.840 39.541 44.131 13.595 -99.200 -91.000 TYR 8 0.840 24.370 40.687 10.963 -99.200 -91.000 TRP 36 1.040 24.510 44.166 3.148 -99.200 -91.000 TRP6 36 1.020 26.222 44.374 1.536 -99.200 -91.000 HIS 49 0.900 28.771 46.178 21.595 -99.200 -91.000 TRP 57 1.040 26.086 37.671 14.433 -99.200 -91.000 TRP6 57 1.020 28.412 37.359 14.779 -99.200 -91.000 PHE 66 1.000 36.317 27.063 6.313 -99.200 -91.000 HIS 74 0.900 35.759 45.504 -0.740 -99.200 -91.000 PHE 76 1.000 35.871 36.650 9.197 -99.200 -91.000 PHE 87 1.000 27.473 21.956 11.375 -99.200 -91.000 PHE 92 1.000 30.076 40.226 10.597 -99.200 -91.000 TRP 93 1.040 31.894 45.994 1.986 -99.200 -91.000 TRP6 93 1.020 31.590 44.881 -0.072 -99.200 -91.000 HIS 97 0.900 42.683 43.535 3.357 -99.200 -91.000 TYR 112 0.840 42.045 23.000 18.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyqA1 ALA 288 HA 0.01 -0.09 0.19 -0.75 4.34 3.70 2dyqA1 ALA 288 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 2dyqA1 GLN 289 H 0.03 -0.07 0.12 -0.55 8.47 8.00 2dyqA1 GLN 289 HA -0.04 0.22 0.95 -0.75 4.36 4.73 2dyqA1 GLN 289 HB2 0.13 -0.37 0.19 -0.04 2.15 2.06 2dyqA1 GLN 289 HB3 0.22 -0.12 0.19 -0.04 2.02 2.27 2dyqA1 GLN 289 HG2 0.07 0.27 -0.13 -0.04 2.40 2.58 2dyqA1 GLN 289 HG3 0.20 -0.04 0.01 -0.04 2.39 2.52 2dyqA1 GLN 289 HE21 0.03 -0.09 0.03 -0.04 6.97 6.89 2dyqA1 GLN 289 HE22 0.04 0.03 -0.03 -0.04 7.69 7.70 2dyqA1 LYS 290 H -0.48 0.13 0.06 -0.55 8.42 7.57 2dyqA1 LYS 290 HA -0.09 0.14 0.54 -0.75 4.32 4.15 2dyqA1 LYS 290 HB2 -0.14 -0.03 0.01 -0.04 1.87 1.66 2dyqA1 LYS 290 HB3 -0.13 0.14 -0.26 -0.04 1.79 1.50 2dyqA1 LYS 290 HG2 -0.33 -0.04 0.09 -0.04 1.46 1.13 2dyqA1 LYS 290 HG3 -0.17 -0.03 -0.04 -0.04 1.46 1.17 2dyqA1 LYS 290 HD2 -0.19 0.06 -0.11 -0.04 1.69 1.41 2dyqA1 LYS 290 HD3 -0.50 -0.05 0.08 -0.04 1.68 1.17 2dyqA1 LYS 290 HE2 -0.38 -0.03 0.06 -0.04 2.99 2.60 2dyqA1 LYS 290 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.75 2dyqA1 TYR 291 H 0.05 0.49 0.19 -0.55 8.29 8.47 2dyqA1 TYR 291 HA -0.03 0.04 0.89 -0.75 4.56 4.70 2dyqA1 TYR 291 HB2 -0.10 0.09 0.04 -0.04 3.06 3.05 2dyqA1 TYR 291 HB3 -0.09 -0.05 -0.07 -0.04 2.98 2.74 2dyqA1 TYR 291 HD2 -0.08 0.08 -0.10 -0.04 7.15 7.01 2dyqA1 TYR 291 HE2 -0.08 -0.04 -0.12 -0.04 6.85 6.57 2dyqA1 GLU 292 H 0.07 0.07 0.14 -0.55 8.60 8.33 2dyqA1 GLU 292 HA 0.09 0.34 0.81 -0.75 4.29 4.77 2dyqA1 GLU 292 HB2 0.08 -0.11 0.24 -0.04 2.09 2.26 2dyqA1 GLU 292 HB3 0.10 0.02 0.07 -0.04 1.99 2.14 2dyqA1 GLU 292 HG2 0.04 0.09 0.01 -0.04 2.34 2.44 2dyqA1 GLU 292 HG3 0.03 -0.04 0.06 -0.04 2.34 2.34 2dyqA1 ALA 293 H 0.13 0.54 0.29 -0.55 8.40 8.82 2dyqA1 ALA 293 HA 0.20 0.26 0.88 -0.75 4.34 4.94 2dyqA1 ALA 293 HB3 0.09 -0.01 -0.23 -0.04 1.41 1.21 2dyqA1 LEU 294 H 0.33 0.48 0.31 -0.55 8.37 8.94 2dyqA1 LEU 294 HA 0.26 0.28 0.92 -0.75 4.35 5.05 2dyqA1 LEU 294 HB2 0.34 -0.17 0.24 -0.04 1.64 2.01 2dyqA1 LEU 294 HB3 0.34 0.10 -0.14 -0.04 1.64 1.91 2dyqA1 LEU 294 HG 0.32 -0.04 -0.04 -0.04 1.64 1.84 2dyqA1 LEU 294 HD13 0.22 -0.01 -0.02 -0.04 0.93 1.07 2dyqA1 LEU 294 HD23 0.19 0.05 -0.12 -0.04 0.89 0.96 2dyqA1 TYR 295 H 0.34 0.49 0.15 -0.55 8.29 8.71 2dyqA1 TYR 295 HA -0.43 0.20 0.48 -0.75 4.56 4.05 2dyqA1 TYR 295 HB2 0.19 -0.02 0.02 -0.04 3.06 3.20 2dyqA1 TYR 295 HB3 0.07 0.00 0.10 -0.04 2.98 3.11 2dyqA1 TYR 295 HD2 -0.57 -0.05 -0.03 -0.04 7.15 6.46 2dyqA1 TYR 295 HE2 -0.36 -0.06 -0.07 -0.04 6.85 6.31 2dyqA1 GLY 297 HA2 -0.53 -0.05 0.28 -0.51 4.01 3.20 2dyqA1 GLY 297 HA3 -0.34 -0.02 0.27 -0.51 4.01 3.41 2dyqA1 THR 298 H -0.04 0.21 0.18 -0.55 8.28 8.08 2dyqA1 THR 298 HA -0.05 0.38 0.86 -0.75 4.39 4.82 2dyqA1 THR 298 HB 0.23 0.05 -0.08 -0.04 4.32 4.48 2dyqA1 THR 298 HG23 0.26 -0.02 -0.02 -0.04 1.22 1.39 2dyqA1 LEU 299 H 0.01 0.53 0.31 -0.55 8.37 8.67 2dyqA1 LEU 299 HA 0.03 0.13 0.79 -0.75 4.35 4.55 2dyqA1 LEU 299 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 2dyqA1 LEU 299 HB3 -0.00 0.03 0.00 -0.04 1.64 1.64 2dyqA1 LEU 299 HG -0.05 -0.02 -0.18 -0.04 1.64 1.34 2dyqA1 LEU 299 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.82 2dyqA1 LEU 299 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 2dyqA1 PRO 300 HA 0.05 0.16 0.64 -0.51 4.44 4.79 2dyqA1 PRO 300 HB2 0.02 0.04 -0.02 -0.04 2.28 2.27 2dyqA1 PRO 300 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2dyqA1 PRO 300 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2dyqA1 PRO 300 HG3 0.01 0.01 0.08 -0.04 2.03 2.10 2dyqA1 PRO 300 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 2dyqA1 PRO 300 HD3 0.03 0.13 0.20 -0.04 3.65 3.96 2dyqA1 VAL 301 H 0.09 0.74 0.35 -0.55 8.24 8.87 2dyqA1 VAL 301 HA 0.03 0.11 0.78 -0.75 4.13 4.29 2dyqA1 VAL 301 HB 0.01 -0.08 -0.05 -0.04 2.12 1.96 2dyqA1 VAL 301 HG13 0.01 0.03 -0.28 -0.04 0.97 0.68 2dyqA1 VAL 301 HG23 0.11 0.01 -0.36 -0.04 0.95 0.67 2dyqA1 THR 302 H 0.03 0.09 0.09 -0.55 8.28 7.93 2dyqA1 THR 302 HA 0.08 0.09 0.47 -0.75 4.39 4.28 2dyqA1 THR 302 HB 0.03 -0.00 0.06 -0.04 4.32 4.36 2dyqA1 THR 302 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2dyqA1 LYS 303 H 0.00 0.04 0.08 -0.55 8.42 7.99 2dyqA1 LYS 303 HA 0.09 0.15 0.68 -0.75 4.32 4.49 2dyqA1 ALA 304 H -0.54 0.13 0.01 -0.55 8.40 7.46 2dyqA1 ALA 304 HA -0.75 0.14 0.13 -0.75 4.34 3.11 2dyqA1 ALA 304 HB3 -1.42 0.02 -0.00 -0.04 1.41 -0.03 2dyqA1 GLY 306 HA2 -0.35 0.07 0.11 -0.51 4.01 3.33 2dyqA1 GLY 306 HA3 -0.33 -0.06 0.07 -0.51 4.01 3.17 2dyqA1 ASP 308 HA -0.05 -0.03 0.32 -0.75 4.63 4.12 2dyqA1 ASP 308 HB2 -0.05 0.02 -0.06 -0.04 2.71 2.58 2dyqA1 ASP 308 HB3 -0.05 0.04 0.08 -0.04 2.70 2.73 2dyqA1 VAL 309 H -0.16 0.24 -0.86 -0.55 8.24 6.90 2dyqA1 VAL 309 HA -0.08 -0.01 0.40 -0.75 4.13 3.68 2dyqA1 VAL 309 HB -0.25 0.27 0.02 -0.04 2.12 2.12 2dyqA1 VAL 309 HG13 -0.10 0.04 -0.10 -0.04 0.97 0.77 2dyqA1 VAL 309 HG23 -0.12 -0.03 -0.01 -0.04 0.95 0.75 2dyqA1 LEU 310 H -0.20 0.61 0.22 -0.55 8.37 8.45 2dyqA1 LEU 310 HA -0.09 0.09 0.31 -0.75 4.35 3.90 2dyqA1 LEU 310 HB2 -0.14 0.17 -0.08 -0.04 1.64 1.55 2dyqA1 LEU 310 HB3 -0.04 -0.04 -0.15 -0.04 1.64 1.36 2dyqA1 LEU 310 HG -0.05 -0.11 -0.36 -0.04 1.64 1.08 2dyqA1 LEU 310 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.51 2dyqA1 LEU 310 HD23 0.14 0.05 -0.37 -0.04 0.89 0.66 2dyqA1 ASN 311 H -0.06 0.18 -0.26 -0.55 8.53 7.84 2dyqA1 ASN 311 HA -0.04 -0.01 0.38 -0.75 4.76 4.34 2dyqA1 ASN 311 HB2 -0.03 0.10 0.10 -0.04 2.88 3.01 2dyqA1 ASN 311 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.71 2dyqA1 ASN 311 HD21 -0.01 0.04 -0.11 -0.04 7.03 6.91 2dyqA1 ASN 311 HD22 -0.02 0.10 -0.03 -0.04 7.74 7.75 2dyqA1 GLU 312 H -0.05 0.68 -0.20 -0.55 8.60 8.48 2dyqA1 GLU 312 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 2dyqA1 GLU 312 HB2 -0.03 0.05 0.10 -0.04 2.09 2.17 2dyqA1 GLU 312 HB3 -0.04 0.13 0.10 -0.04 1.99 2.14 2dyqA1 GLU 312 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 2dyqA1 GLU 312 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 2dyqA1 ALA 313 H -0.05 0.39 -0.35 -0.55 8.40 7.85 2dyqA1 ALA 313 HA -0.03 0.06 0.37 -0.75 4.34 3.98 2dyqA1 ALA 313 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2dyqA1 ILE 314 H -0.06 0.74 0.03 -0.55 8.25 8.41 2dyqA1 ILE 314 HA -0.11 0.09 0.27 -0.75 4.18 3.67 2dyqA1 ILE 314 HB -0.05 -0.07 0.03 -0.04 1.89 1.76 2dyqA1 ILE 314 HG12 -0.13 0.04 -0.13 -0.04 1.49 1.23 2dyqA1 ILE 314 HG13 -0.08 0.23 -0.07 -0.04 1.21 1.25 2dyqA1 ILE 314 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 2dyqA1 ILE 314 HD13 -0.09 -0.04 -0.26 -0.04 0.88 0.45 2dyqA1 GLY 315 H -0.03 0.72 -0.21 -0.55 8.43 8.36 2dyqA1 GLY 315 HA2 0.01 -0.08 0.37 -0.51 4.01 3.80 2dyqA1 GLY 315 HA3 -0.00 0.11 0.31 -0.51 4.01 3.92 2dyqA1 THR 316 H -0.02 0.62 -0.19 -0.55 8.28 8.14 2dyqA1 THR 316 HA 0.01 -0.01 0.45 -0.75 4.39 4.08 2dyqA1 THR 316 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 2dyqA1 THR 316 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 2dyqA1 LEU 317 H -0.03 0.34 -0.51 -0.55 8.37 7.63 2dyqA1 LEU 317 HA -0.01 0.09 0.60 -0.75 4.35 4.27 2dyqA1 LEU 317 HB2 -0.12 0.08 0.04 -0.04 1.64 1.60 2dyqA1 LEU 317 HB3 -0.18 -0.02 -0.09 -0.04 1.64 1.31 2dyqA1 LEU 317 HG -0.09 0.02 -0.13 -0.04 1.64 1.41 2dyqA1 LEU 317 HD13 -0.23 -0.01 -0.20 -0.04 0.93 0.45 2dyqA1 LEU 317 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.66 2dyqA1 THR 318 H 0.02 0.32 -0.23 -0.55 8.28 7.84 2dyqA1 THR 318 HA 0.22 0.06 0.53 -0.75 4.39 4.45 2dyqA1 THR 318 HB 0.09 0.08 0.18 -0.04 4.32 4.63 2dyqA1 THR 318 HG23 0.25 -0.05 -0.08 -0.04 1.22 1.30 2dyqA1 ALA 319 H 0.06 0.55 0.03 -0.55 8.40 8.49 2dyqA1 ALA 319 HA 0.06 -0.07 0.30 -0.75 4.34 3.88 2dyqA1 ALA 319 HB3 0.03 -0.01 0.12 -0.04 1.41 1.52 2dyqA1 ARG 320 H 0.07 0.36 0.32 -0.55 8.46 8.66 2dyqA1 ARG 320 HA 0.02 0.10 0.75 -0.75 4.34 4.46 2dyqA1 ARG 320 HB2 0.13 0.15 -0.54 -0.04 1.90 1.61 2dyqA1 ARG 320 HB3 0.15 0.02 0.08 -0.04 1.80 2.01 2dyqA1 ARG 320 HG2 -0.01 -0.18 -0.08 -0.04 1.67 1.35 2dyqA1 ARG 320 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.57 2dyqA1 ARG 320 HD2 0.11 0.10 -0.08 -0.04 3.22 3.31 2dyqA1 ARG 320 HD3 0.29 0.05 -0.04 -0.04 3.22 3.47 2dyqA1 GLY 321 H -0.01 0.16 -0.00 -0.55 8.43 8.02 2dyqA1 GLY 321 HA2 -0.07 0.03 0.50 -0.51 4.01 3.95 2dyqA1 GLY 321 HA3 -0.04 -0.01 0.36 -0.51 4.01 3.81 2dyqA1 ASP 322 H -0.15 0.22 0.32 -0.55 8.40 8.25 2dyqA1 ASP 322 HA -0.09 0.15 0.62 -0.75 4.63 4.56 2dyqA1 ASP 322 HB2 -0.12 -0.16 0.21 -0.04 2.71 2.60 2dyqA1 ASP 322 HB3 -0.09 0.16 -0.25 -0.04 2.70 2.48 2dyqA1 ARG 323 H -0.13 0.18 0.15 -0.55 8.46 8.11 2dyqA1 ARG 323 HA -0.13 0.15 0.64 -0.75 4.34 4.24 2dyqA1 ASN 324 H -0.29 -0.06 -0.41 -0.55 8.53 7.22 2dyqA1 ASN 324 HA -0.76 0.07 0.27 -0.75 4.76 3.59 2dyqA1 ASN 324 HB2 -0.43 -0.01 -0.17 -0.04 2.88 2.22 2dyqA1 ASN 324 HB3 -0.39 0.14 0.26 -0.04 2.79 2.76 2dyqA1 ASN 324 HD21 -0.77 -0.01 0.01 -0.04 7.03 6.21 2dyqA1 ASN 324 HD22 -0.46 -0.01 0.02 -0.04 7.74 7.25 2dyqA1 ALA 325 H -0.31 0.02 -0.03 -0.55 8.40 7.53 2dyqA1 ALA 325 HA -0.11 0.21 0.42 -0.75 4.34 4.10 2dyqA1 ALA 325 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2dyqA1 TRP 326 H -0.26 0.18 -0.44 -0.55 7.97 6.91 2dyqA1 TRP 326 HA -0.05 0.15 0.63 -0.75 4.62 4.59 2dyqA1 TRP 326 HB2 -0.07 -0.09 0.00 -0.04 3.23 3.04 2dyqA1 TRP 326 HB3 -0.04 0.18 -0.16 -0.04 3.23 3.18 2dyqA1 TRP 326 HD1 -0.12 0.06 -0.16 -0.04 7.22 6.96 2dyqA1 TRP 326 HE1 -0.10 0.11 -0.05 -0.04 10.20 10.12 2dyqA1 TRP 326 HE3 -0.27 -0.02 -0.03 -0.04 7.59 7.23 2dyqA1 TRP 326 HZ2 -0.07 0.15 0.06 -0.04 7.44 7.54 2dyqA1 TRP 326 HZ3 -1.18 -0.07 -0.03 -0.04 7.13 5.81 2dyqA1 TRP 326 HH2 -0.24 -0.06 -0.01 -0.04 7.19 6.84 2dyqA1 VAL 327 H 0.24 0.25 0.20 -0.55 8.24 8.38 2dyqA1 VAL 327 HA 0.15 0.07 0.39 -0.75 4.13 3.99 2dyqA1 VAL 327 HB 0.27 -0.04 0.11 -0.04 2.12 2.42 2dyqA1 VAL 327 HG13 0.14 0.02 -0.05 -0.04 0.97 1.04 2dyqA1 VAL 327 HG23 0.18 0.01 0.10 -0.04 0.95 1.20 2dyqA1 PRO 328 HA 0.18 0.07 0.65 -0.51 4.44 4.83 2dyqA1 PRO 328 HB2 0.10 -0.05 0.12 -0.04 2.28 2.41 2dyqA1 PRO 328 HB3 0.11 -0.01 0.10 -0.04 2.02 2.18 2dyqA1 PRO 328 HG2 0.07 -0.04 0.13 -0.04 2.03 2.16 2dyqA1 PRO 328 HG3 0.09 0.08 0.13 -0.04 2.03 2.29 2dyqA1 PRO 328 HD2 0.10 0.02 0.27 -0.04 3.68 4.02 2dyqA1 PRO 328 HD3 0.11 0.24 0.30 -0.04 3.65 4.26 2dyqA1 THR 329 H 0.18 0.73 0.38 -0.55 8.28 9.02 2dyqA1 THR 329 HA 0.13 0.19 0.88 -0.75 4.39 4.83 2dyqA1 THR 329 HB 0.15 0.10 0.01 -0.04 4.32 4.54 2dyqA1 THR 329 HG23 0.18 0.00 -0.34 -0.04 1.22 1.02 2dyqA1 LEU 331 HA 0.10 0.21 0.56 -0.75 4.35 4.47 2dyqA1 LEU 331 HB2 -0.02 -0.11 0.02 -0.04 1.64 1.49 2dyqA1 LEU 331 HB3 0.00 0.03 -0.23 -0.04 1.64 1.40 2dyqA1 LEU 331 HG -0.01 0.11 -0.10 -0.04 1.64 1.59 2dyqA1 LEU 331 HD13 -0.24 -0.03 -0.16 -0.04 0.93 0.45 2dyqA1 LEU 331 HD23 -0.53 -0.01 -0.20 -0.04 0.89 0.11 2dyqA1 SER 332 H 0.13 0.67 0.36 -0.55 8.46 9.07 2dyqA1 SER 332 HA 0.08 0.01 0.62 -0.75 4.49 4.44 2dyqA1 SER 332 HB2 0.12 0.04 0.12 -0.04 3.95 4.18 2dyqA1 SER 332 HB3 0.08 -0.08 0.08 -0.04 3.93 3.96 2dyqA1 VAL 333 H 0.08 0.03 0.07 -0.55 8.24 7.87 2dyqA1 VAL 333 HA 0.06 0.31 0.85 -0.75 4.13 4.59 2dyqA1 VAL 333 HB 0.09 -0.09 0.04 -0.04 2.12 2.12 2dyqA1 VAL 333 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 2dyqA1 VAL 333 HG23 0.01 -0.01 -0.39 -0.04 0.95 0.53 2dyqA1 SER 334 H 0.04 0.61 0.12 -0.55 8.46 8.68 2dyqA1 SER 334 HA 0.03 0.34 0.76 -0.75 4.49 4.87 2dyqA1 SER 334 HB2 0.02 -0.08 0.22 -0.04 3.95 4.06 2dyqA1 SER 334 HB3 0.03 0.09 0.11 -0.04 3.93 4.11 2dyqA1 ASP 335 H 0.02 0.14 0.15 -0.55 8.40 8.16 2dyqA1 ASP 335 HA 0.02 0.20 0.47 -0.75 4.63 4.57 2dyqA1 ASP 335 HB2 0.01 -0.08 0.08 -0.04 2.71 2.68 2dyqA1 ASP 335 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 2dyqA1 SER 336 H 0.02 -0.08 -0.22 -0.55 8.46 7.63 2dyqA1 SER 336 HA 0.01 0.19 0.74 -0.75 4.49 4.69 2dyqA1 SER 336 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 2dyqA1 SER 336 HB3 0.01 -0.04 0.09 -0.04 3.93 3.94 2dyqA1 LEU 337 H 0.02 0.04 -0.09 -0.55 8.37 7.79 2dyqA1 LEU 337 HA -0.00 0.20 0.91 -0.75 4.35 4.70 2dyqA1 LEU 337 HB2 -0.01 -0.02 -0.26 -0.04 1.64 1.31 2dyqA1 LEU 337 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2dyqA1 LEU 337 HG -0.03 0.15 -0.02 -0.04 1.64 1.70 2dyqA1 LEU 337 HD13 -0.09 0.04 -0.22 -0.04 0.93 0.62 2dyqA1 LEU 337 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2dyqA1 THR 339 HA 0.02 -0.06 0.45 -0.75 4.39 4.05 2dyqA1 THR 339 HB 0.11 -0.04 0.05 -0.04 4.32 4.40 2dyqA1 THR 339 HG23 -0.37 -0.01 -0.07 -0.04 1.22 0.73 2dyqA1 ALA 340 H 0.09 0.41 0.24 -0.55 8.40 8.60 2dyqA1 ALA 340 HA 0.13 0.22 1.01 -0.75 4.34 4.95 2dyqA1 ALA 340 HB3 0.26 -0.00 0.09 -0.04 1.41 1.71 2dyqA1 HIS 341 H 0.20 0.18 0.03 -0.55 8.41 8.28 2dyqA1 HIS 341 HA 0.06 0.05 0.55 -0.75 4.63 4.54 2dyqA1 HIS 341 HB2 0.05 -0.04 0.04 -0.04 3.26 3.27 2dyqA1 HIS 341 HB3 0.04 0.17 0.04 -0.04 3.20 3.41 2dyqA1 HIS 341 HD2 0.04 0.03 -0.06 -0.04 6.97 6.94 2dyqA1 HIS 341 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.67 2dyqA1 PRO 342 HA 0.11 0.22 0.62 -0.51 4.44 4.88 2dyqA1 PRO 342 HB2 0.08 0.03 -0.04 -0.04 2.28 2.31 2dyqA1 PRO 342 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 2dyqA1 PRO 342 HG2 0.08 0.03 -0.01 -0.04 2.03 2.09 2dyqA1 PRO 342 HG3 0.08 0.04 0.01 -0.04 2.03 2.12 2dyqA1 PRO 342 HD2 0.15 0.13 0.08 -0.04 3.68 4.01 2dyqA1 PRO 342 HD3 0.12 0.11 0.08 -0.04 3.65 3.92 2dyqA1 ILE 343 H 0.08 0.22 0.18 -0.55 8.25 8.18 2dyqA1 ILE 343 HA 0.06 0.08 0.55 -0.75 4.18 4.11 2dyqA1 ILE 343 HB 0.05 -0.03 0.13 -0.04 1.89 2.00 2dyqA1 ILE 343 HG12 0.08 0.26 0.02 -0.04 1.49 1.81 2dyqA1 ILE 343 HG13 0.07 -0.05 -0.01 -0.04 1.21 1.18 2dyqA1 ILE 343 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.85 2dyqA1 ILE 343 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 2dyqA1 GLN 344 H 0.03 0.16 0.07 -0.55 8.47 8.19 2dyqA1 GLN 344 HA 0.02 0.04 0.18 -0.75 4.36 3.84 2dyqA1 GLN 344 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.07 2dyqA1 GLN 344 HB3 0.03 0.09 -0.21 -0.04 2.02 1.89 2dyqA1 GLN 344 HG2 0.02 -0.03 0.00 -0.04 2.40 2.34 2dyqA1 GLN 344 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 2dyqA1 GLN 344 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 2dyqA1 GLN 344 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 2dyqA1 GLU 351 HA 0.06 -0.04 0.25 -0.75 4.29 3.80 2dyqA1 GLU 352 H 0.05 0.02 0.11 -0.55 8.60 8.24 2dyqA1 GLU 352 HA 0.11 0.05 0.47 -0.75 4.29 4.17 2dyqA1 GLU 352 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2dyqA1 GLU 352 HB3 0.04 -0.05 0.12 -0.04 1.99 2.05 2dyqA1 GLU 352 HG2 0.01 0.22 -0.22 -0.04 2.34 2.31 2dyqA1 GLU 352 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 2dyqA1 PRO 353 HA -0.24 0.10 0.25 -0.51 4.44 4.03 2dyqA1 PRO 353 HB2 -0.12 -0.01 -0.16 -0.04 2.28 1.95 2dyqA1 PRO 353 HB3 -0.21 -0.00 -0.04 -0.04 2.02 1.73 2dyqA1 PRO 353 HG2 -0.11 -0.00 0.01 -0.04 2.03 1.89 2dyqA1 PRO 353 HG3 -0.33 0.05 0.03 -0.04 2.03 1.74 2dyqA1 PRO 353 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2dyqA1 PRO 353 HD3 0.05 0.18 0.19 -0.04 3.65 4.02 2dyqA1 LEU 354 H -0.03 0.37 0.22 -0.55 8.37 8.38 2dyqA1 LEU 354 HA 0.01 0.16 0.85 -0.75 4.35 4.61 2dyqA1 LEU 354 HB2 0.04 -0.06 0.18 -0.04 1.64 1.75 2dyqA1 LEU 354 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2dyqA1 LEU 354 HG 0.04 0.37 0.09 -0.04 1.64 2.10 2dyqA1 LEU 354 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2dyqA1 LEU 354 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 2dyqA1 TRP 355 H 0.02 0.04 0.06 -0.55 7.97 7.54 2dyqA1 TRP 355 HA -0.12 0.05 0.34 -0.75 4.62 4.13 2dyqA1 TRP 355 HB2 -0.66 0.21 0.11 -0.04 3.23 2.86 2dyqA1 TRP 355 HB3 -0.27 -0.03 -0.01 -0.04 3.23 2.88 2dyqA1 TRP 355 HD1 -0.04 0.01 0.00 -0.04 7.22 7.15 2dyqA1 TRP 355 HE1 0.12 -0.05 -0.10 -0.04 10.20 10.13 2dyqA1 TRP 355 HE3 0.07 -0.07 -0.33 -0.04 7.59 7.22 2dyqA1 TRP 355 HZ2 0.17 -0.03 -0.17 -0.04 7.44 7.36 2dyqA1 TRP 355 HZ3 0.07 0.08 -0.20 -0.04 7.13 7.04 2dyqA1 TRP 355 HH2 0.19 0.01 -0.21 -0.04 7.19 7.14 2dyqA1 GLN 356 H -0.83 0.32 0.16 -0.55 8.47 7.57 2dyqA1 GLN 356 HA -0.51 0.20 0.70 -0.75 4.36 3.99 2dyqA1 GLN 356 HB2 -0.23 -0.00 0.09 -0.04 2.15 1.96 2dyqA1 GLN 356 HB3 -0.20 0.01 -0.08 -0.04 2.02 1.71 2dyqA1 GLN 356 HG2 -0.22 -0.04 -0.15 -0.04 2.40 1.95 2dyqA1 GLN 356 HG3 -0.30 0.03 -0.17 -0.04 2.39 1.91 2dyqA1 GLN 356 HE21 -0.07 -0.00 -0.06 -0.04 6.97 6.79 2dyqA1 GLN 356 HE22 -0.10 0.01 -0.10 -0.04 7.69 7.46 2dyqA1 CYS 357 H -0.39 0.26 0.11 -0.55 8.50 7.93 2dyqA1 CYS 357 HA -0.33 0.13 0.57 -0.75 4.58 4.19 2dyqA1 CYS 357 HB2 -0.76 0.09 -0.26 -0.04 2.97 2.00 2dyqA1 CYS 357 HB3 -0.29 -0.00 -0.14 -0.04 2.97 2.49 2dyqA1 PRO 358 HA -0.03 0.15 0.72 -0.51 4.44 4.77 2dyqA1 PRO 358 HB2 -0.01 -0.08 0.12 -0.04 2.28 2.27 2dyqA1 PRO 358 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2dyqA1 PRO 358 HG2 -0.04 0.06 0.08 -0.04 2.03 2.09 2dyqA1 PRO 358 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 2dyqA1 PRO 358 HD2 -0.07 0.11 0.18 -0.04 3.68 3.86 2dyqA1 PRO 358 HD3 -0.15 0.13 0.12 -0.04 3.65 3.72 2dyqA1 VAL 359 H 0.02 0.51 0.26 -0.55 8.24 8.47 2dyqA1 VAL 359 HA 0.06 0.03 0.26 -0.75 4.13 3.73 2dyqA1 VAL 359 HB 0.03 0.07 -0.02 -0.04 2.12 2.16 2dyqA1 VAL 359 HG13 0.05 0.02 -0.26 -0.04 0.97 0.74 2dyqA1 VAL 359 HG23 0.04 0.01 -0.30 -0.04 0.95 0.66 2dyqA1 ARG 360 H 0.03 0.05 -0.33 -0.55 8.46 7.65 2dyqA1 ARG 360 HA 0.06 0.11 0.35 -0.75 4.34 4.10 2dyqA1 ARG 360 HB2 0.04 0.02 0.06 -0.04 1.90 1.97 2dyqA1 ARG 360 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 2dyqA1 ARG 360 HG2 0.01 -0.09 -0.00 -0.04 1.67 1.55 2dyqA1 ARG 360 HG3 0.02 0.08 -0.19 -0.04 1.67 1.55 2dyqA1 ARG 360 HD2 0.02 0.02 -0.02 -0.04 3.22 3.19 2dyqA1 ARG 360 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 2dyqA1 LEU 361 H 0.03 0.42 -0.25 -0.55 8.37 8.03 2dyqA1 LEU 361 HA 0.06 0.08 0.49 -0.75 4.35 4.23 2dyqA1 LEU 361 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 2dyqA1 LEU 361 HB3 0.06 0.00 0.01 -0.04 1.64 1.67 2dyqA1 LEU 361 HG 0.01 -0.07 0.06 -0.04 1.64 1.59 2dyqA1 LEU 361 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 2dyqA1 LEU 361 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 2dyqA1 VAL 362 H 0.07 0.27 -0.31 -0.55 8.24 7.72 2dyqA1 VAL 362 HA 0.10 -0.04 0.44 -0.75 4.13 3.89 2dyqA1 VAL 362 HB 0.07 0.18 0.08 -0.04 2.12 2.42 2dyqA1 VAL 362 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.81 2dyqA1 VAL 362 HG23 0.12 -0.02 -0.10 -0.04 0.95 0.92 2dyqA1 THR 363 H 0.08 0.63 0.51 -0.55 8.28 8.95 2dyqA1 THR 363 HA 0.03 0.22 1.02 -0.75 4.39 4.90 2dyqA1 THR 363 HB -0.03 -0.05 0.06 -0.04 4.32 4.25 2dyqA1 THR 363 HG23 0.05 -0.02 0.01 -0.04 1.22 1.21 2dyqA1 PHE 364 H 0.12 0.30 0.36 -0.55 8.34 8.57 2dyqA1 PHE 364 HA -0.05 0.14 0.83 -0.75 4.62 4.79 2dyqA1 PHE 364 HB2 -0.09 0.15 0.16 -0.04 3.15 3.33 2dyqA1 PHE 364 HB3 -0.08 -0.11 0.07 -0.04 3.06 2.90 2dyqA1 PHE 364 HD2 -0.08 -0.05 -0.12 -0.04 7.28 6.99 2dyqA1 PHE 364 HE2 -0.06 -0.08 -0.05 -0.04 7.38 7.16 2dyqA1 PHE 364 HZ -0.05 -0.09 0.03 -0.04 7.32 7.16 2dyqA1 ILE 365 H -0.75 0.23 0.21 -0.55 8.25 7.39 2dyqA1 ILE 365 HA -0.13 0.25 0.94 -0.75 4.18 4.50 2dyqA1 ILE 365 HB 0.13 -0.05 0.13 -0.04 1.89 2.06 2dyqA1 ILE 365 HG12 -0.14 0.01 -0.07 -0.04 1.49 1.24 2dyqA1 ILE 365 HG13 -0.16 -0.02 -0.27 -0.04 1.21 0.72 2dyqA1 ILE 365 HG23 0.08 -0.00 -0.22 -0.04 0.93 0.75 2dyqA1 ILE 365 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.78 2dyqA1 GLY 366 H -0.39 0.37 0.27 -0.55 8.43 8.13 2dyqA1 GLY 366 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 2dyqA1 GLY 366 HA3 -0.04 0.18 0.67 -0.51 4.01 4.31 2dyqA1 VAL 367 H 0.04 0.12 0.17 -0.55 8.24 8.03 2dyqA1 VAL 367 HA 0.06 0.30 0.78 -0.75 4.13 4.52 2dyqA1 VAL 367 HB -0.01 -0.03 0.11 -0.04 2.12 2.14 2dyqA1 VAL 367 HG13 -0.06 0.09 -0.07 -0.04 0.97 0.89 2dyqA1 VAL 367 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.86 2dyqA1 GLY 368 H -0.04 0.34 -0.01 -0.55 8.43 8.18 2dyqA1 GLY 368 HA2 -0.02 0.12 0.33 -0.51 4.01 3.94 2dyqA1 GLY 368 HA3 -0.03 -0.05 0.25 -0.51 4.01 3.66 2dyqA1 ARG 369 H -0.01 0.12 0.08 -0.55 8.46 8.09 2dyqA1 ARG 369 HA -0.01 0.12 0.44 -0.75 4.34 4.13 2dyqA1 ASP 370 H -0.02 0.01 -0.32 -0.55 8.40 7.53 2dyqA1 ASP 370 HA -0.01 0.26 0.85 -0.75 4.63 4.99 2dyqA1 ASP 370 HB2 0.06 0.06 0.00 -0.04 2.71 2.78 2dyqA1 ASP 370 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 2dyqA1 PRO 371 HA -0.13 0.11 0.36 -0.51 4.44 4.26 2dyqA1 PRO 371 HB2 -0.26 0.03 0.02 -0.04 2.28 2.03 2dyqA1 PRO 371 HB3 -0.24 0.00 0.11 -0.04 2.02 1.85 2dyqA1 PRO 371 HG2 -0.11 0.04 0.07 -0.04 2.03 1.99 2dyqA1 PRO 371 HG3 -0.11 0.08 0.03 -0.04 2.03 1.99 2dyqA1 PRO 371 HD2 -0.05 0.07 0.21 -0.04 3.68 3.88 2dyqA1 PRO 371 HD3 -0.05 0.42 -0.04 -0.04 3.65 3.94 2dyqA1 HIS 372 H -0.22 0.03 -0.55 -0.55 8.41 7.13 2dyqA1 HIS 372 HA -0.43 0.15 0.72 -0.75 4.63 4.32 2dyqA1 HIS 372 HB2 -1.18 -0.04 0.06 -0.04 3.26 2.06 2dyqA1 HIS 372 HB3 -2.59 -0.05 0.03 -0.04 3.20 0.55 2dyqA1 HIS 372 HD2 -0.17 -0.05 -0.00 -0.04 6.97 6.70 2dyqA1 HIS 372 HE1 0.14 0.03 0.04 -0.04 7.75 7.91 2dyqA1 THR 373 H -0.20 0.47 0.06 -0.55 8.28 8.06 2dyqA1 THR 373 HA -0.10 0.52 1.00 -0.75 4.39 5.05 2dyqA1 THR 373 HB -0.07 0.06 0.02 -0.04 4.32 4.29 2dyqA1 THR 373 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 2dyqA1 PHE 374 H 0.12 0.54 0.41 -0.55 8.34 8.86 2dyqA1 PHE 374 HA -0.03 0.18 0.89 -0.75 4.62 4.90 2dyqA1 PHE 374 HB2 -0.06 -0.02 -0.00 -0.04 3.15 3.03 2dyqA1 PHE 374 HB3 0.01 -0.01 0.07 -0.04 3.06 3.10 2dyqA1 PHE 374 HD2 0.00 -0.04 -0.22 -0.04 7.28 6.98 2dyqA1 PHE 374 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.17 2dyqA1 PHE 374 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 2dyqA1 GLY 375 H -0.64 0.78 0.33 -0.55 8.43 8.35 2dyqA1 GLY 375 HA2 -0.27 0.42 1.11 -0.51 4.01 4.76 2dyqA1 GLY 375 HA3 -0.24 -0.09 0.24 -0.51 4.01 3.41 2dyqA1 LEU 376 H -0.13 0.54 0.31 -0.55 8.37 8.54 2dyqA1 LEU 376 HA -0.08 0.20 0.85 -0.75 4.35 4.56 2dyqA1 LEU 376 HB2 0.10 0.08 0.06 -0.04 1.64 1.84 2dyqA1 LEU 376 HB3 -0.14 0.00 -0.13 -0.04 1.64 1.33 2dyqA1 LEU 376 HG 0.16 0.06 -0.01 -0.04 1.64 1.80 2dyqA1 LEU 376 HD13 0.42 -0.02 -0.25 -0.04 0.93 1.04 2dyqA1 LEU 376 HD23 0.51 0.00 -0.19 -0.04 0.89 1.18 2dyqA1 ILE 377 H 0.10 0.69 0.37 -0.55 8.25 8.86 2dyqA1 ILE 377 HA 0.09 0.36 1.10 -0.75 4.18 4.98 2dyqA1 ILE 377 HB 0.07 -0.05 0.15 -0.04 1.89 2.02 2dyqA1 ILE 377 HG12 0.00 0.04 -0.18 -0.04 1.49 1.32 2dyqA1 ILE 377 HG13 0.04 -0.11 -0.26 -0.04 1.21 0.84 2dyqA1 ILE 377 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 2dyqA1 ILE 377 HD13 -0.14 -0.00 -0.27 -0.04 0.88 0.42 2dyqA1 ALA 378 H 0.15 0.51 0.27 -0.55 8.40 8.79 2dyqA1 ALA 378 HA 0.12 0.18 0.96 -0.75 4.34 4.85 2dyqA1 ALA 378 HB3 0.14 0.01 -0.25 -0.04 1.41 1.27 2dyqA1 ASP 379 H 0.16 0.54 0.18 -0.55 8.40 8.73 2dyqA1 ASP 379 HA 0.55 -0.03 0.47 -0.75 4.63 4.87 2dyqA1 ASP 379 HB2 0.30 -0.01 0.10 -0.04 2.71 3.06 2dyqA1 ASP 379 HB3 0.17 0.10 0.23 -0.04 2.70 3.16 2dyqA1 LEU 380 H 0.09 0.30 0.44 -0.55 8.37 8.65 2dyqA1 LEU 380 HA 0.04 0.22 0.94 -0.75 4.35 4.79 2dyqA1 LEU 380 HB2 0.07 0.05 0.04 -0.04 1.64 1.75 2dyqA1 LEU 380 HB3 0.03 -0.12 0.17 -0.04 1.64 1.68 2dyqA1 LEU 380 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2dyqA1 LEU 380 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2dyqA1 LEU 380 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 2dyqA1 GLY 381 H -0.04 0.16 0.08 -0.55 8.43 8.08 2dyqA1 GLY 381 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 2dyqA1 GLY 381 HA3 -0.06 -0.00 0.34 -0.51 4.01 3.77 2dyqA1 ARG 382 H -0.02 0.77 -0.26 -0.55 8.46 8.40 2dyqA1 ARG 382 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2dyqA1 GLN 383 H -0.10 0.58 -0.38 -0.55 8.47 8.03 2dyqA1 GLN 383 HA -0.13 0.17 0.70 -0.75 4.36 4.35 2dyqA1 SER 384 H -0.40 0.19 -0.40 -0.55 8.46 7.30 2dyqA1 SER 384 HA -0.71 0.17 0.56 -0.75 4.49 3.76 2dyqA1 SER 384 HB2 -0.18 0.18 -0.20 -0.04 3.95 3.71 2dyqA1 SER 384 HB3 -0.16 -0.17 -0.08 -0.04 3.93 3.48 2dyqA1 PHE 385 H -0.28 0.34 0.17 -0.55 8.34 8.03 2dyqA1 PHE 385 HA 0.03 0.11 1.14 -0.75 4.62 5.15 2dyqA1 PHE 385 HB2 0.01 0.10 -0.15 -0.04 3.15 3.07 2dyqA1 PHE 385 HB3 0.02 0.06 -0.18 -0.04 3.06 2.93 2dyqA1 PHE 385 HD2 0.01 0.20 -0.25 -0.04 7.28 7.20 2dyqA1 PHE 385 HE2 0.01 0.06 -0.04 -0.04 7.38 7.37 2dyqA1 PHE 385 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 2dyqA1 GLN 386 H 0.18 0.52 0.38 -0.55 8.47 8.99 2dyqA1 GLN 386 HA 0.10 0.13 0.77 -0.75 4.36 4.60 2dyqA1 GLN 386 HB2 0.15 0.02 0.04 -0.04 2.15 2.32 2dyqA1 GLN 386 HB3 0.14 0.01 -0.02 -0.04 2.02 2.12 2dyqA1 GLN 386 HG2 0.08 -0.12 -0.03 -0.04 2.40 2.28 2dyqA1 GLN 386 HG3 0.09 0.04 -0.03 -0.04 2.39 2.44 2dyqA1 GLN 386 HE21 0.07 0.03 -0.17 -0.04 6.97 6.86 2dyqA1 GLN 386 HE22 0.11 0.02 -0.18 -0.04 7.69 7.61 2dyqA1 CYS 387 H 0.08 0.31 0.18 -0.55 8.50 8.52 2dyqA1 CYS 387 HA 0.08 0.33 1.01 -0.75 4.58 5.24 2dyqA1 CYS 387 HB2 0.02 -0.02 -0.22 -0.04 2.97 2.71 2dyqA1 CYS 387 HB3 0.00 0.09 0.04 -0.04 2.97 3.06 2dyqA1 ALA 388 H 0.07 0.56 0.34 -0.55 8.40 8.83 2dyqA1 ALA 388 HA -0.17 0.35 1.13 -0.75 4.34 4.89 2dyqA1 ALA 388 HB3 -0.13 -0.01 0.03 -0.04 1.41 1.25 2dyqA1 ALA 389 H -0.61 0.55 0.36 -0.55 8.40 8.16 2dyqA1 ALA 389 HA -0.24 0.31 1.21 -0.75 4.34 4.86 2dyqA1 ALA 389 HB3 -0.28 -0.03 -0.04 -0.04 1.41 1.01 2dyqA1 PHE 390 H 0.02 0.41 0.41 -0.55 8.34 8.63 2dyqA1 PHE 390 HA -0.14 0.41 0.92 -0.75 4.62 5.05 2dyqA1 PHE 390 HB2 0.05 -0.08 -0.06 -0.04 3.15 3.02 2dyqA1 PHE 390 HB3 0.03 -0.05 -0.13 -0.04 3.06 2.87 2dyqA1 PHE 390 HD2 0.04 -0.00 -0.35 -0.04 7.28 6.92 2dyqA1 PHE 390 HE2 -0.29 -0.02 -0.21 -0.04 7.38 6.82 2dyqA1 PHE 390 HZ -1.73 -0.04 -0.18 -0.04 7.32 5.33 2dyqA1 TRP 391 H 0.25 0.44 0.32 -0.55 7.97 8.44 2dyqA1 TRP 391 HA 0.02 0.19 0.84 -0.75 4.62 4.93 2dyqA1 TRP 391 HB2 -0.25 0.05 0.03 -0.04 3.23 3.02 2dyqA1 TRP 391 HB3 0.09 -0.05 0.17 -0.04 3.23 3.40 2dyqA1 TRP 391 HD1 0.15 -0.06 -0.38 -0.04 7.22 6.88 2dyqA1 TRP 391 HE1 0.00 -0.03 -0.14 -0.04 10.20 9.98 2dyqA1 TRP 391 HE3 -0.16 0.05 -0.10 -0.04 7.59 7.35 2dyqA1 TRP 391 HZ2 -0.69 -0.01 -0.03 -0.04 7.44 6.67 2dyqA1 TRP 391 HZ3 0.10 -0.01 -0.05 -0.04 7.13 7.14 2dyqA1 TRP 391 HH2 -0.09 -0.03 -0.02 -0.04 7.19 7.01 2dyqA1 CYS 392 H -0.45 0.65 0.32 -0.55 8.50 8.47 2dyqA1 CYS 392 HA 0.16 0.21 0.92 -0.75 4.58 5.11 2dyqA1 CYS 392 HB2 -0.07 -0.15 -0.37 -0.04 2.97 2.34 2dyqA1 CYS 392 HB3 0.01 0.04 -0.10 -0.04 2.97 2.88 2dyqA1 GLN 393 H 0.19 0.23 0.16 -0.55 8.47 8.51 2dyqA1 GLN 393 HA 0.37 0.13 0.60 -0.75 4.36 4.71 2dyqA1 GLN 393 HB2 0.18 0.04 0.12 -0.04 2.15 2.46 2dyqA1 GLN 393 HB3 0.23 -0.00 0.02 -0.04 2.02 2.23 2dyqA1 GLN 393 HG2 0.62 -0.00 -0.05 -0.04 2.40 2.92 2dyqA1 GLN 393 HG3 0.44 0.02 -0.02 -0.04 2.39 2.79 2dyqA1 GLN 393 HE21 0.12 -0.00 -0.01 -0.04 6.97 7.04 2dyqA1 GLN 393 HE22 0.22 0.02 -0.03 -0.04 7.69 7.86 2dyqA1 PRO 394 HA -0.02 0.07 0.51 -0.51 4.44 4.48 2dyqA1 PRO 394 HB2 -0.19 0.02 0.04 -0.04 2.28 2.11 2dyqA1 PRO 394 HB3 -0.05 0.01 0.15 -0.04 2.02 2.08 2dyqA1 PRO 394 HG2 -0.06 0.16 0.05 -0.04 2.03 2.14 2dyqA1 PRO 394 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2dyqA1 PRO 394 HD2 0.06 -0.04 0.21 -0.04 3.68 3.87 2dyqA1 PRO 394 HD3 0.06 0.13 0.19 -0.04 3.65 3.98 2dyqA1 HIS 395 H -0.06 -0.04 -0.93 -0.55 8.41 6.84 2dyqA1 HIS 395 HA -0.28 0.24 0.21 -0.75 4.63 4.05 2dyqA1 HIS 395 HB2 -0.23 0.06 0.12 -0.04 3.26 3.18 2dyqA1 HIS 395 HB3 -0.22 0.10 0.11 -0.04 3.20 3.14 2dyqA1 HIS 395 HD2 -0.07 0.06 0.14 -0.04 6.97 7.05 2dyqA1 HIS 395 HE1 -0.06 -0.05 -0.03 -0.04 7.75 7.57 2dyqA1 ALA 396 H -0.04 0.69 0.24 -0.55 8.40 8.74 2dyqA1 ALA 396 HA -0.06 0.07 0.44 -0.75 4.34 4.03 2dyqA1 ALA 396 HB3 0.02 0.10 -0.22 -0.04 1.41 1.27 2dyqA1 GLY 397 H 0.61 0.15 -0.44 -0.55 8.43 8.19 2dyqA1 GLY 397 HA2 0.02 0.06 0.36 -0.51 4.01 3.93 2dyqA1 GLY 397 HA3 0.21 0.08 0.23 -0.51 4.01 4.02 2dyqA1 GLY 398 H -0.07 0.23 -0.16 -0.55 8.43 7.88 2dyqA1 GLY 398 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2dyqA1 GLY 398 HA3 -0.02 0.09 0.24 -0.51 4.01 3.81 2dyqA1 LEU 399 H -0.31 0.11 -0.36 -0.55 8.37 7.26 2dyqA1 LEU 399 HA -1.48 0.09 0.38 -0.75 4.35 2.59 2dyqA1 LEU 399 HB2 -0.60 0.01 -0.02 -0.04 1.64 0.99 2dyqA1 LEU 399 HB3 -0.52 0.07 0.05 -0.04 1.64 1.20 2dyqA1 LEU 399 HG -1.09 -0.02 -0.38 -0.04 1.64 0.11 2dyqA1 LEU 399 HD13 -0.67 0.01 -0.14 -0.04 0.93 0.09 2dyqA1 LEU 399 HD23 -0.42 0.01 -0.16 -0.04 0.89 0.28 2dyqA1 SER 400 H -0.46 0.61 -0.05 -0.55 8.46 8.02 2dyqA1 SER 400 HA -0.80 -0.01 0.28 -0.75 4.49 3.20 2dyqA1 SER 400 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2dyqA1 SER 400 HB3 -0.08 0.07 0.16 -0.04 3.93 4.04 2dyqA1 GLU 401 H -0.15 0.69 -0.17 -0.55 8.60 8.43 2dyqA1 GLU 401 HA -0.06 -0.05 0.36 -0.75 4.29 3.78 2dyqA1 GLU 401 HB2 -0.06 0.16 0.08 -0.04 2.09 2.23 2dyqA1 GLU 401 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.85 2dyqA1 GLU 401 HG2 -0.04 0.15 0.00 -0.04 2.34 2.41 2dyqA1 GLU 401 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.20 2dyqA1 ALA 402 H -0.21 0.46 -0.18 -0.55 8.40 7.93 2dyqA1 ALA 402 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 2dyqA1 ALA 402 HB3 -0.09 0.03 0.11 -0.04 1.41 1.42 2dyqA1 VAL 403 H -0.27 0.51 -0.14 -0.55 8.24 7.79 2dyqA1 VAL 403 HA -0.04 0.05 0.29 -0.75 4.13 3.68 2dyqA1 VAL 403 HB -0.08 0.04 0.04 -0.04 2.12 2.08 2dyqA1 VAL 403 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 2dyqA1 VAL 403 HG23 -0.37 0.05 -0.16 -0.04 0.95 0.43 2dyqA1 GLN 404 H -0.06 0.58 -0.12 -0.55 8.47 8.32 2dyqA1 GLN 404 HA -0.01 -0.00 0.37 -0.75 4.36 3.96 2dyqA1 GLN 404 HB2 -0.03 -0.05 0.03 -0.04 2.15 2.06 2dyqA1 GLN 404 HB3 -0.04 0.09 0.14 -0.04 2.02 2.17 2dyqA1 GLN 404 HG2 -0.03 0.04 -0.28 -0.04 2.40 2.09 2dyqA1 GLN 404 HG3 -0.05 -0.02 -0.04 -0.04 2.39 2.23 2dyqA1 GLN 404 HE21 -0.04 -0.05 -0.04 -0.04 6.97 6.80 2dyqA1 GLN 404 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 2dyqA1 ALA 405 H -0.03 0.59 -0.06 -0.55 8.40 8.35 2dyqA1 ALA 405 HA -0.00 -0.05 0.33 -0.75 4.34 3.87 2dyqA1 ALA 405 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2dyqA1 ALA 406 H -0.00 0.42 -0.40 -0.55 8.40 7.87 2dyqA1 ALA 406 HA 0.02 -0.07 0.40 -0.75 4.34 3.93 2dyqA1 ALA 406 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2dyqA1 CYS 407 H 0.02 0.52 -0.06 -0.55 8.50 8.43 2dyqA1 CYS 407 HA 0.05 -0.01 0.26 -0.75 4.58 4.13 2dyqA1 CYS 407 HB2 -0.00 0.12 0.17 -0.04 2.97 3.22 2dyqA1 CYS 407 HB3 0.01 -0.06 0.10 -0.04 2.97 2.97 2dyqA1 VAL 409 HA 0.03 -0.13 0.34 -0.75 4.13 3.62 2dyqA1 VAL 409 HB 0.03 0.15 0.18 -0.04 2.12 2.44 2dyqA1 VAL 409 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.82 2dyqA1 VAL 409 HG23 0.02 0.05 0.10 -0.04 0.95 1.08 2dyqA1 GLN 410 H 0.05 0.77 -0.43 -0.55 8.47 8.32 2dyqA1 GLN 410 HA 0.03 -0.06 0.41 -0.75 4.36 3.98 2dyqA1 GLN 410 HB2 0.04 0.21 0.12 -0.04 2.15 2.47 2dyqA1 GLN 410 HB3 0.07 0.14 0.13 -0.04 2.02 2.31 2dyqA1 GLN 410 HG2 0.05 -0.07 -0.23 -0.04 2.40 2.11 2dyqA1 GLN 410 HG3 0.07 0.01 -0.26 -0.04 2.39 2.18 2dyqA1 GLN 410 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 2dyqA1 GLN 410 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 2dyqA1 TYR 411 H 0.17 0.77 0.30 -0.55 8.29 8.98 2dyqA1 TYR 411 HA 0.01 0.02 0.45 -0.75 4.56 4.29 2dyqA1 TYR 411 HB2 0.01 0.13 0.18 -0.04 3.06 3.33 2dyqA1 TYR 411 HB3 0.00 0.00 0.11 -0.04 2.98 3.05 2dyqA1 TYR 411 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 2dyqA1 TYR 411 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.77 2dyqA1 GLN 412 H 0.12 0.23 -0.21 -0.55 8.47 8.06 2dyqA1 GLN 412 HA -0.10 -0.04 0.39 -0.75 4.36 3.86 2dyqA1 GLN 412 HB2 0.09 -0.01 0.07 -0.04 2.15 2.26 2dyqA1 GLN 412 HB3 0.03 0.19 0.08 -0.04 2.02 2.28 2dyqA1 GLN 412 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 2dyqA1 GLN 412 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 2dyqA1 GLN 412 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2dyqA1 GLN 412 HE22 -0.00 -0.05 -0.00 -0.04 7.69 7.59 2dyqA1 LYS 413 H -0.01 0.48 -0.26 -0.55 8.42 8.07 2dyqA1 LYS 413 HA -0.03 -0.03 0.44 -0.75 4.32 3.95 2dyqA1 CYS 414 H -0.08 0.38 -0.11 -0.55 8.50 8.13 2dyqA1 CYS 414 HA -0.05 0.08 0.61 -0.75 4.58 4.46 2dyqA1 CYS 414 HB2 -0.11 0.08 0.11 -0.04 2.97 3.01 2dyqA1 CYS 414 HB3 -0.05 -0.09 0.07 -0.04 2.97 2.86 2dyqA1 LEU 415 H -0.24 0.36 -0.07 -0.55 8.37 7.87 2dyqA1 LEU 415 HA -0.21 -0.04 0.45 -0.75 4.35 3.81 2dyqA1 LEU 415 HB2 -0.58 0.09 0.11 -0.04 1.64 1.21 2dyqA1 LEU 415 HB3 -0.19 0.00 0.15 -0.04 1.64 1.56 2dyqA1 LEU 415 HG -0.10 -0.03 -0.11 -0.04 1.64 1.35 2dyqA1 LEU 415 HD13 -0.21 -0.01 0.02 -0.04 0.93 0.68 2dyqA1 LEU 415 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 2dyqA1 VAL 416 H -0.09 0.31 -0.07 -0.55 8.24 7.85 2dyqA1 VAL 416 HA -0.04 0.08 0.74 -0.75 4.13 4.15 2dyqA1 VAL 416 HB -0.03 -0.15 0.14 -0.04 2.12 2.04 2dyqA1 VAL 416 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.84 2dyqA1 VAL 416 HG23 -0.03 0.07 -0.01 -0.04 0.95 0.94 2dyqA1 ALA 417 H -0.02 -0.01 0.04 -0.55 8.40 7.86 2dyqA1 ALA 417 HA -0.02 0.30 0.36 -0.75 4.34 4.23 2dyqA1 ALA 417 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.37