============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 11.143 24.723 83.913 -99.200 -91.000 PHE 15 1.000 3.139 16.576 80.836 -99.200 -91.000 PHE 17 1.000 8.390 18.335 89.770 -99.200 -91.000 TRP 20 1.040 5.324 19.203 94.209 -99.200 -91.000 TRP6 20 1.020 6.451 17.129 94.088 -99.200 -91.000 TYR 22 0.840 4.421 15.717 98.185 -99.200 -91.000 PHE 34 1.000 16.650 17.662 92.332 -99.200 -91.000 TYR 35 0.840 13.210 12.596 86.257 -99.200 -91.000 PHE 46 1.000 18.971 17.111 83.093 -99.200 -91.000 HIS 47 0.900 24.121 15.599 82.983 -99.200 -91.000 TRP 55 1.040 12.298 17.185 98.086 -99.200 -91.000 TRP6 55 1.020 14.146 18.490 97.403 -99.200 -91.000 TRP 62 1.040 19.652 25.418 91.509 -99.200 -91.000 TRP6 62 1.020 20.759 23.825 90.151 -99.200 -91.000 HIS 65 0.900 20.946 18.433 91.564 -99.200 -91.000 TRP 68 1.040 21.374 15.164 100.368 -99.200 -91.000 TRP6 68 1.020 22.199 13.733 102.060 -99.200 -91.000 TYR 69 0.840 22.245 12.919 94.785 -99.200 -91.000 TYR 74 0.840 20.794 20.993 85.312 -99.200 -91.000 TYR 83 0.840 25.335 26.609 94.605 -99.200 -91.000 HIS 88 0.900 29.283 18.795 99.482 -99.200 -91.000 HIS 91 0.900 27.064 20.412 104.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nw9A1 LEU 256 HA -0.01 -0.06 0.22 -0.75 4.35 3.74 1nw9A1 LEU 256 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.59 1nw9A1 LEU 256 HB3 -0.02 0.08 -0.04 -0.04 1.64 1.61 1nw9A1 LEU 256 HG 0.03 -0.03 0.04 -0.04 1.64 1.63 1nw9A1 LEU 256 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1nw9A1 LEU 256 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1nw9A1 PRO 257 HA -0.70 0.13 0.64 -0.51 4.44 4.00 1nw9A1 PRO 257 HB2 -0.01 0.10 -0.15 -0.04 2.28 2.18 1nw9A1 PRO 257 HB3 -0.48 -0.09 0.03 -0.04 2.02 1.43 1nw9A1 PRO 257 HG2 -0.02 0.00 -0.00 -0.04 2.03 1.96 1nw9A1 PRO 257 HG3 0.08 0.01 0.01 -0.04 2.03 2.09 1nw9A1 PRO 257 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 1nw9A1 PRO 257 HD3 -0.13 0.09 0.12 -0.04 3.65 3.69 1nw9A1 ARG 258 H -0.12 0.38 0.28 -0.55 8.46 8.45 1nw9A1 ARG 258 HA -0.02 0.09 0.50 -0.75 4.34 4.15 1nw9A1 ARG 258 HB2 -0.00 -0.04 -0.13 -0.04 1.90 1.69 1nw9A1 ARG 258 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 1nw9A1 ARG 258 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 1nw9A1 ARG 258 HG3 -0.01 0.19 0.02 -0.04 1.67 1.83 1nw9A1 ARG 258 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1nw9A1 ARG 258 HD3 -0.01 -0.05 -0.25 -0.04 3.22 2.87 1nw9A1 ASN 259 H 0.03 0.45 -0.19 -0.55 8.53 8.27 1nw9A1 ASN 259 HA 0.02 0.20 0.82 -0.75 4.76 5.04 1nw9A1 ASN 259 HB2 0.12 0.07 -0.17 -0.04 2.88 2.85 1nw9A1 ASN 259 HB3 0.17 -0.05 0.19 -0.04 2.79 3.07 1nw9A1 ASN 259 HD21 -0.24 0.00 -0.06 -0.04 7.03 6.69 1nw9A1 ASN 259 HD22 0.06 0.05 -0.08 -0.04 7.74 7.73 1nw9A1 PRO 260 HA 0.04 0.05 0.37 -0.51 4.44 4.39 1nw9A1 PRO 260 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1nw9A1 PRO 260 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1nw9A1 PRO 260 HG2 -0.01 0.04 0.02 -0.04 2.03 2.05 1nw9A1 PRO 260 HG3 -0.01 0.13 0.02 -0.04 2.03 2.13 1nw9A1 PRO 260 HD2 -0.01 0.07 0.06 -0.04 3.68 3.77 1nw9A1 PRO 260 HD3 -0.00 0.34 -0.42 -0.04 3.65 3.52 1nw9A1 SER 261 H -0.04 0.15 -0.37 -0.55 8.46 7.65 1nw9A1 SER 261 HA -0.07 0.08 0.43 -0.75 4.49 4.17 1nw9A1 SER 261 HB2 -0.09 0.01 0.09 -0.04 3.95 3.92 1nw9A1 SER 261 HB3 -0.06 0.00 0.05 -0.04 3.93 3.88 1nw9A1 MET 262 H -0.08 0.55 -0.36 -0.55 8.47 8.03 1nw9A1 MET 262 HA -0.20 0.14 0.77 -0.75 4.52 4.48 1nw9A1 MET 262 HB2 -0.03 0.09 0.05 -0.04 2.15 2.22 1nw9A1 MET 262 HB3 -0.10 -0.00 0.08 -0.04 2.03 1.96 1nw9A1 MET 262 HG2 -0.36 -0.11 -0.26 -0.04 2.63 1.86 1nw9A1 MET 262 HG3 -1.25 0.03 -0.09 -0.04 2.56 1.21 1nw9A1 MET 262 HE3 -0.59 -0.00 -0.05 -0.04 2.10 1.41 1nw9A1 ALA 263 H -0.21 0.40 -0.28 -0.55 8.40 7.76 1nw9A1 ALA 263 HA -1.73 0.04 0.38 -0.75 4.34 2.28 1nw9A1 ALA 263 HB3 -0.12 0.00 0.09 -0.04 1.41 1.35 1nw9A1 ASP 264 H -0.24 0.12 -0.33 -0.55 8.40 7.40 1nw9A1 ASP 264 HA -0.12 0.20 0.89 -0.75 4.63 4.85 1nw9A1 ASP 264 HB2 -0.08 0.08 0.01 -0.04 2.71 2.67 1nw9A1 ASP 264 HB3 -0.10 -0.02 0.08 -0.04 2.70 2.62 1nw9A1 TYR 265 H 0.08 0.22 0.16 -0.55 8.29 8.19 1nw9A1 TYR 265 HA -0.06 0.19 0.33 -0.75 4.56 4.26 1nw9A1 TYR 265 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 1nw9A1 TYR 265 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.98 1nw9A1 TYR 265 HD2 -0.01 0.05 -0.24 -0.04 7.15 6.91 1nw9A1 TYR 265 HE2 -0.04 0.06 -0.04 -0.04 6.85 6.79 1nw9A1 GLU 266 H 0.07 0.08 -0.22 -0.55 8.60 7.99 1nw9A1 GLU 266 HA -0.11 0.06 0.38 -0.75 4.29 3.86 1nw9A1 GLU 266 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1nw9A1 GLU 266 HB3 -0.03 0.06 -0.04 -0.04 1.99 1.94 1nw9A1 GLU 266 HG2 0.13 -0.04 0.03 -0.04 2.34 2.42 1nw9A1 GLU 266 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 1nw9A1 ALA 267 H -0.10 0.21 -0.22 -0.55 8.40 7.74 1nw9A1 ALA 267 HA -0.09 0.05 0.49 -0.75 4.34 4.03 1nw9A1 ALA 267 HB3 -0.12 0.02 0.14 -0.04 1.41 1.40 1nw9A1 ARG 268 H -0.14 0.35 -0.19 -0.55 8.46 7.93 1nw9A1 ARG 268 HA 0.02 0.04 0.48 -0.75 4.34 4.12 1nw9A1 ARG 268 HB2 -0.13 0.02 0.15 -0.04 1.90 1.91 1nw9A1 ARG 268 HB3 0.14 0.21 0.06 -0.04 1.80 2.17 1nw9A1 ARG 268 HG2 0.01 -0.12 -0.04 -0.04 1.67 1.47 1nw9A1 ARG 268 HG3 -0.14 0.08 -0.14 -0.04 1.67 1.42 1nw9A1 ARG 268 HD2 0.21 0.09 -0.51 -0.04 3.22 2.96 1nw9A1 ARG 268 HD3 0.06 0.05 -0.08 -0.04 3.22 3.21 1nw9A1 ILE 269 H -0.34 0.62 0.06 -0.55 8.25 8.04 1nw9A1 ILE 269 HA 0.02 0.03 0.37 -0.75 4.18 3.84 1nw9A1 ILE 269 HB -0.76 -0.00 0.08 -0.04 1.89 1.16 1nw9A1 ILE 269 HG12 -0.06 -0.04 -0.05 -0.04 1.49 1.31 1nw9A1 ILE 269 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.04 1nw9A1 ILE 269 HG23 -0.16 0.02 -0.04 -0.04 0.93 0.72 1nw9A1 ILE 269 HD13 -0.24 -0.02 -0.09 -0.04 0.88 0.49 1nw9A1 PHE 270 H 0.11 0.31 -0.54 -0.55 8.34 7.66 1nw9A1 PHE 270 HA -0.01 -0.00 0.34 -0.75 4.62 4.20 1nw9A1 PHE 270 HB2 -0.05 0.10 0.15 -0.04 3.15 3.31 1nw9A1 PHE 270 HB3 -0.06 0.24 0.12 -0.04 3.06 3.32 1nw9A1 PHE 270 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 1nw9A1 PHE 270 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.30 1nw9A1 PHE 270 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1nw9A1 THR 271 H 0.07 0.39 -0.21 -0.55 8.28 7.98 1nw9A1 THR 271 HA -0.17 0.03 0.38 -0.75 4.39 3.88 1nw9A1 THR 271 HB -0.15 0.08 0.15 -0.04 4.32 4.37 1nw9A1 THR 271 HG23 -0.01 0.04 0.09 -0.04 1.22 1.29 1nw9A1 PHE 272 H 0.13 0.51 -0.65 -0.55 8.34 7.77 1nw9A1 PHE 272 HA 0.06 0.10 0.68 -0.75 4.62 4.70 1nw9A1 PHE 272 HB2 -0.19 0.18 0.08 -0.04 3.15 3.18 1nw9A1 PHE 272 HB3 -0.22 -0.10 0.15 -0.04 3.06 2.84 1nw9A1 PHE 272 HD2 -1.16 0.08 0.02 -0.04 7.28 6.18 1nw9A1 PHE 272 HE2 -0.80 0.11 -0.17 -0.04 7.38 6.48 1nw9A1 PHE 272 HZ -0.32 -0.04 -0.50 -0.04 7.32 6.42 1nw9A1 GLY 273 H -0.10 0.28 -0.48 -0.55 8.43 7.59 1nw9A1 GLY 273 HA2 -0.05 0.02 0.33 -0.51 4.01 3.79 1nw9A1 GLY 273 HA3 -0.10 -0.02 0.31 -0.51 4.01 3.69 1nw9A1 THR 274 H 0.04 0.12 -0.11 -0.55 8.28 7.79 1nw9A1 THR 274 HA 0.07 0.16 0.78 -0.75 4.39 4.65 1nw9A1 THR 274 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 1nw9A1 THR 274 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 1nw9A1 TRP 275 H 0.28 0.40 0.03 -0.55 7.97 8.13 1nw9A1 TRP 275 HA 0.11 0.05 0.78 -0.75 4.62 4.80 1nw9A1 TRP 275 HB2 0.21 0.19 0.04 -0.04 3.23 3.63 1nw9A1 TRP 275 HB3 0.07 -0.00 0.20 -0.04 3.23 3.46 1nw9A1 TRP 275 HD1 0.04 0.06 -0.08 -0.04 7.22 7.19 1nw9A1 TRP 275 HE1 0.02 0.27 -0.11 -0.04 10.20 10.34 1nw9A1 TRP 275 HE3 0.18 0.08 -0.05 -0.04 7.59 7.76 1nw9A1 TRP 275 HZ2 -0.23 -0.02 -0.07 -0.04 7.44 7.09 1nw9A1 TRP 275 HZ3 -0.04 0.03 -0.04 -0.04 7.13 7.03 1nw9A1 TRP 275 HH2 -0.12 0.04 -0.21 -0.04 7.19 6.85 1nw9A1 ILE 276 H -0.62 0.15 0.08 -0.55 8.25 7.31 1nw9A1 ILE 276 HA -0.21 0.26 0.81 -0.75 4.18 4.29 1nw9A1 ILE 276 HB -0.35 -0.00 0.12 -0.04 1.89 1.62 1nw9A1 ILE 276 HG12 -0.45 0.01 -0.02 -0.04 1.49 1.00 1nw9A1 ILE 276 HG13 -0.86 -0.02 0.04 -0.04 1.21 0.34 1nw9A1 ILE 276 HG23 -0.17 0.02 -0.15 -0.04 0.93 0.59 1nw9A1 ILE 276 HD13 -1.22 -0.00 -0.29 -0.04 0.88 -0.68 1nw9A1 TYR 277 H -1.09 0.04 -0.18 -0.55 8.29 6.51 1nw9A1 TYR 277 HA -0.20 0.15 0.67 -0.75 4.56 4.42 1nw9A1 TYR 277 HB2 -0.45 0.09 -0.01 -0.04 3.06 2.66 1nw9A1 TYR 277 HB3 -0.11 -0.07 0.08 -0.04 2.98 2.84 1nw9A1 TYR 277 HD2 -1.57 0.05 0.00 -0.04 7.15 5.59 1nw9A1 TYR 277 HE2 -0.46 0.08 -0.09 -0.04 6.85 6.34 1nw9A1 SER 278 H 0.13 0.10 0.10 -0.55 8.46 8.25 1nw9A1 SER 278 HA 0.09 0.12 0.39 -0.75 4.49 4.34 1nw9A1 SER 278 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 1nw9A1 SER 278 HB3 0.07 0.01 0.09 -0.04 3.93 4.05 1nw9A1 VAL 279 H 0.23 -0.03 -0.20 -0.55 8.24 7.70 1nw9A1 VAL 279 HA 0.08 0.11 0.47 -0.75 4.13 4.04 1nw9A1 VAL 279 HB 0.05 -0.07 0.00 -0.04 2.12 2.06 1nw9A1 VAL 279 HG13 -0.52 0.04 -0.13 -0.04 0.97 0.31 1nw9A1 VAL 279 HG23 0.28 0.01 -0.05 -0.04 0.95 1.15 1nw9A1 ASN 280 H 0.01 0.14 0.24 -0.55 8.53 8.37 1nw9A1 ASN 280 HA 0.00 0.12 0.39 -0.75 4.76 4.51 1nw9A1 ASN 280 HB2 -0.00 0.15 0.20 -0.04 2.88 3.19 1nw9A1 ASN 280 HB3 -0.06 -0.07 0.19 -0.04 2.79 2.81 1nw9A1 ASN 280 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 1nw9A1 ASN 280 HD22 0.00 0.15 0.09 -0.04 7.74 7.94 1nw9A1 LYS 281 H -0.20 0.23 0.21 -0.55 8.42 8.10 1nw9A1 LYS 281 HA -1.19 0.11 0.44 -0.75 4.32 2.93 1nw9A1 LYS 281 HB2 -1.14 0.03 0.06 -0.04 1.87 0.78 1nw9A1 LYS 281 HB3 -1.00 0.09 0.13 -0.04 1.79 0.96 1nw9A1 LYS 281 HG2 -0.11 -0.01 0.16 -0.04 1.46 1.45 1nw9A1 LYS 281 HG3 -0.24 -0.09 0.01 -0.04 1.46 1.11 1nw9A1 LYS 281 HD2 -0.07 0.04 0.01 -0.04 1.69 1.63 1nw9A1 LYS 281 HD3 0.10 0.09 0.10 -0.04 1.68 1.93 1nw9A1 LYS 281 HE2 0.05 -0.02 0.06 -0.04 2.99 3.04 1nw9A1 LYS 281 HE3 -0.02 -0.10 0.01 -0.04 2.99 2.85 1nw9A1 GLU 282 H -0.21 0.10 -0.09 -0.55 8.60 7.85 1nw9A1 GLU 282 HA -0.08 0.13 0.45 -0.75 4.29 4.04 1nw9A1 GLU 282 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.04 1nw9A1 GLU 282 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1nw9A1 GLU 282 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1nw9A1 GLU 282 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 1nw9A1 GLN 283 H -0.14 0.08 -0.26 -0.55 8.47 7.61 1nw9A1 GLN 283 HA -0.04 0.07 0.36 -0.75 4.36 4.00 1nw9A1 GLN 283 HB2 -0.13 0.16 0.10 -0.04 2.15 2.25 1nw9A1 GLN 283 HB3 -0.05 -0.04 0.00 -0.04 2.02 1.90 1nw9A1 GLN 283 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 1nw9A1 GLN 283 HG3 -0.03 -0.06 0.05 -0.04 2.39 2.31 1nw9A1 GLN 283 HE21 0.08 0.02 0.00 -0.04 6.97 7.04 1nw9A1 GLN 283 HE22 0.08 0.01 0.01 -0.04 7.69 7.74 1nw9A1 LEU 284 H -0.37 0.44 -0.25 -0.55 8.37 7.64 1nw9A1 LEU 284 HA -0.11 -0.03 0.26 -0.75 4.35 3.73 1nw9A1 LEU 284 HB2 -0.91 0.10 0.06 -0.04 1.64 0.85 1nw9A1 LEU 284 HB3 -0.27 -0.03 -0.19 -0.04 1.64 1.11 1nw9A1 LEU 284 HG -0.61 0.15 -0.10 -0.04 1.64 1.04 1nw9A1 LEU 284 HD13 -0.78 -0.01 -0.19 -0.04 0.93 -0.09 1nw9A1 LEU 284 HD23 -1.20 -0.03 -0.11 -0.04 0.89 -0.49 1nw9A1 ALA 285 H -0.41 0.54 -0.22 -0.55 8.40 7.77 1nw9A1 ALA 285 HA 0.04 0.40 0.39 -0.75 4.34 4.41 1nw9A1 ALA 285 HB3 -0.25 -0.00 0.05 -0.04 1.41 1.17 1nw9A1 ARG 286 H 0.07 0.55 -0.18 -0.55 8.46 8.35 1nw9A1 ARG 286 HA 0.24 -0.01 0.45 -0.75 4.34 4.27 1nw9A1 ARG 286 HB2 0.01 0.08 0.15 -0.04 1.90 2.10 1nw9A1 ARG 286 HB3 0.15 -0.04 0.02 -0.04 1.80 1.88 1nw9A1 ARG 286 HG2 -0.15 -0.06 0.04 -0.04 1.67 1.46 1nw9A1 ARG 286 HG3 0.07 0.23 0.06 -0.04 1.67 2.00 1nw9A1 ARG 286 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 1nw9A1 ARG 286 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1nw9A1 ALA 287 H -0.24 0.54 -0.28 -0.55 8.40 7.87 1nw9A1 ALA 287 HA -1.93 0.05 0.43 -0.75 4.34 2.13 1nw9A1 ALA 287 HB3 -0.65 -0.02 -0.04 -0.04 1.41 0.66 1nw9A1 GLY 288 H -0.03 0.45 -0.85 -0.55 8.43 7.46 1nw9A1 GLY 288 HA2 -0.01 0.07 0.27 -0.51 4.01 3.84 1nw9A1 GLY 288 HA3 -0.12 -0.06 0.55 -0.51 4.01 3.86 1nw9A1 PHE 289 H -0.05 0.48 -0.18 -0.55 8.34 8.04 1nw9A1 PHE 289 HA -0.05 0.29 0.61 -0.75 4.62 4.72 1nw9A1 PHE 289 HB2 -0.06 -0.01 -0.24 -0.04 3.15 2.80 1nw9A1 PHE 289 HB3 -0.02 -0.07 -0.19 -0.04 3.06 2.74 1nw9A1 PHE 289 HD2 -0.13 -0.01 -0.37 -0.04 7.28 6.73 1nw9A1 PHE 289 HE2 -0.02 0.05 -0.16 -0.04 7.38 7.21 1nw9A1 PHE 289 HZ -0.05 -0.03 -0.13 -0.04 7.32 7.07 1nw9A1 TYR 290 H -0.14 0.36 0.25 -0.55 8.29 8.21 1nw9A1 TYR 290 HA -0.01 0.12 0.59 -0.75 4.56 4.52 1nw9A1 TYR 290 HB2 -0.09 0.06 0.09 -0.04 3.06 3.08 1nw9A1 TYR 290 HB3 0.02 0.03 -0.09 -0.04 2.98 2.90 1nw9A1 TYR 290 HD2 0.01 0.13 -0.25 -0.04 7.15 6.99 1nw9A1 TYR 290 HE2 0.04 -0.03 -0.24 -0.04 6.85 6.57 1nw9A1 ALA 291 H -1.26 0.15 0.00 -0.55 8.40 6.75 1nw9A1 ALA 291 HA -0.27 0.17 0.60 -0.75 4.34 4.08 1nw9A1 ALA 291 HB3 -0.60 0.03 -0.02 -0.04 1.41 0.78 1nw9A1 LEU 292 H -0.01 0.59 0.32 -0.55 8.37 8.72 1nw9A1 LEU 292 HA 0.08 0.17 0.65 -0.75 4.35 4.50 1nw9A1 LEU 292 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 1nw9A1 LEU 292 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1nw9A1 LEU 292 HG -0.07 0.02 -0.20 -0.04 1.64 1.35 1nw9A1 LEU 292 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1nw9A1 LEU 292 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 1nw9A1 GLY 293 H 0.05 0.11 -0.04 -0.55 8.43 8.00 1nw9A1 GLY 293 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1nw9A1 GLY 293 HA3 0.02 0.21 0.79 -0.51 4.01 4.52 1nw9A1 GLU 294 H 0.04 0.12 -0.13 -0.55 8.60 8.08 1nw9A1 GLU 294 HA 0.02 0.16 0.97 -0.75 4.29 4.69 1nw9A1 GLU 294 HB2 0.01 -0.02 0.00 -0.04 2.09 2.04 1nw9A1 GLU 294 HB3 0.01 0.08 -0.09 -0.04 1.99 1.95 1nw9A1 GLU 294 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 1nw9A1 GLU 294 HG3 0.00 -0.07 0.08 -0.04 2.34 2.32 1nw9A1 GLY 295 H 0.03 0.17 0.11 -0.55 8.43 8.20 1nw9A1 GLY 295 HA2 0.06 0.06 0.35 -0.51 4.01 3.97 1nw9A1 GLY 295 HA3 -0.04 0.05 0.46 -0.51 4.01 3.97 1nw9A1 ASP 296 H -0.35 0.10 0.15 -0.55 8.40 7.75 1nw9A1 ASP 296 HA -0.69 0.18 0.59 -0.75 4.63 3.96 1nw9A1 ASP 296 HB2 -0.36 0.05 0.17 -0.04 2.71 2.53 1nw9A1 ASP 296 HB3 -2.05 0.00 0.11 -0.04 2.70 0.72 1nw9A1 LYS 297 H 0.01 0.35 -0.71 -0.55 8.42 7.52 1nw9A1 LYS 297 HA 0.10 0.27 0.78 -0.75 4.32 4.71 1nw9A1 LYS 297 HB2 0.02 0.10 0.17 -0.04 1.87 2.11 1nw9A1 LYS 297 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 1nw9A1 LYS 297 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1nw9A1 LYS 297 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 1nw9A1 LYS 297 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1nw9A1 LYS 297 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 1nw9A1 LYS 297 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.81 1nw9A1 LYS 297 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 1nw9A1 VAL 298 H 0.08 0.57 0.41 -0.55 8.24 8.75 1nw9A1 VAL 298 HA -0.12 0.24 0.92 -0.75 4.13 4.41 1nw9A1 VAL 298 HB -0.02 -0.05 -0.13 -0.04 2.12 1.88 1nw9A1 VAL 298 HG13 -0.05 -0.01 -0.45 -0.04 0.97 0.43 1nw9A1 VAL 298 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.70 1nw9A1 LYS 299 H -0.47 0.49 0.29 -0.55 8.42 8.18 1nw9A1 LYS 299 HA -0.07 0.34 0.92 -0.75 4.32 4.76 1nw9A1 LYS 299 HB2 -0.65 -0.02 -0.09 -0.04 1.87 1.06 1nw9A1 LYS 299 HB3 -0.18 0.09 -0.15 -0.04 1.79 1.51 1nw9A1 LYS 299 HG2 -0.10 0.02 -0.18 -0.04 1.46 1.16 1nw9A1 LYS 299 HG3 -0.16 -0.12 -0.42 -0.04 1.46 0.72 1nw9A1 LYS 299 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 1nw9A1 LYS 299 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.51 1nw9A1 LYS 299 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1nw9A1 LYS 299 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 1nw9A1 CYS 300 H -0.11 0.48 0.05 -0.55 8.50 8.38 1nw9A1 CYS 300 HA -0.17 0.39 0.59 -0.75 4.58 4.64 1nw9A1 CYS 300 HB2 -0.52 0.16 0.04 -0.04 2.97 2.61 1nw9A1 CYS 300 HB3 -0.19 -0.20 0.18 -0.04 2.97 2.72 1nw9A1 PHE 301 H 0.24 0.66 0.27 -0.55 8.34 8.96 1nw9A1 PHE 301 HA 0.31 0.09 0.32 -0.75 4.62 4.59 1nw9A1 PHE 301 HB2 0.01 0.00 -0.07 -0.04 3.15 3.05 1nw9A1 PHE 301 HB3 0.13 0.17 0.07 -0.04 3.06 3.38 1nw9A1 PHE 301 HD2 -0.14 0.12 -0.12 -0.04 7.28 7.10 1nw9A1 PHE 301 HE2 -0.76 -0.00 -0.01 -0.04 7.38 6.57 1nw9A1 PHE 301 HZ -0.15 -0.01 0.03 -0.04 7.32 7.15 1nw9A1 HIS 302 H -0.74 0.01 -0.27 -0.55 8.41 6.88 1nw9A1 HIS 302 HA -0.31 0.11 0.94 -0.75 4.63 4.62 1nw9A1 HIS 302 HB2 -1.50 0.09 0.07 -0.04 3.26 1.87 1nw9A1 HIS 302 HB3 -0.35 -0.16 0.15 -0.04 3.20 2.80 1nw9A1 HIS 302 HD2 -0.05 0.04 -0.31 -0.04 6.97 6.61 1nw9A1 HIS 302 HE1 0.09 0.08 -0.08 -0.04 7.75 7.80 1nw9A1 CYS 303 H -0.04 0.02 0.10 -0.55 8.50 8.04 1nw9A1 CYS 303 HA 0.08 0.25 0.66 -0.75 4.58 4.81 1nw9A1 CYS 303 HB2 0.06 0.12 0.12 -0.04 2.97 3.23 1nw9A1 CYS 303 HB3 0.10 -0.14 0.17 -0.04 2.97 3.06 1nw9A1 GLY 304 H -0.09 0.13 -0.14 -0.55 8.43 7.78 1nw9A1 GLY 304 HA2 -0.04 0.17 0.25 -0.51 4.01 3.88 1nw9A1 GLY 304 HA3 -0.04 0.16 0.51 -0.51 4.01 4.13 1nw9A1 GLY 305 H -0.32 -0.09 -0.35 -0.55 8.43 7.12 1nw9A1 GLY 305 HA2 -0.43 0.09 0.39 -0.51 4.01 3.55 1nw9A1 GLY 305 HA3 -1.59 0.03 0.25 -0.51 4.01 2.19 1nw9A1 GLY 306 H -0.06 0.15 0.23 -0.55 8.43 8.20 1nw9A1 GLY 306 HA2 -0.06 0.32 1.17 -0.51 4.01 4.93 1nw9A1 GLY 306 HA3 -0.06 -0.01 0.36 -0.51 4.01 3.78 1nw9A1 LEU 307 H -0.05 0.62 0.35 -0.55 8.37 8.75 1nw9A1 LEU 307 HA -0.30 0.17 0.83 -0.75 4.35 4.29 1nw9A1 LEU 307 HB2 -0.13 -0.04 -0.03 -0.04 1.64 1.40 1nw9A1 LEU 307 HB3 -0.89 0.02 -0.07 -0.04 1.64 0.66 1nw9A1 LEU 307 HG -0.27 -0.05 -0.19 -0.04 1.64 1.09 1nw9A1 LEU 307 HD13 -0.33 0.08 -0.02 -0.04 0.93 0.63 1nw9A1 LEU 307 HD23 0.24 -0.03 -0.49 -0.04 0.89 0.58 1nw9A1 THR 308 H -0.42 0.31 0.14 -0.55 8.28 7.76 1nw9A1 THR 308 HA -0.00 0.24 0.65 -0.75 4.39 4.52 1nw9A1 THR 308 HB -0.15 0.05 -0.09 -0.04 4.32 4.08 1nw9A1 THR 308 HG23 -0.06 -0.04 0.00 -0.04 1.22 1.08 1nw9A1 ASP 309 H -0.05 0.05 0.08 -0.55 8.40 7.93 1nw9A1 ASP 309 HA -0.02 -0.00 0.35 -0.75 4.63 4.20 1nw9A1 ASP 309 HB2 -0.15 0.17 -0.04 -0.04 2.71 2.65 1nw9A1 ASP 309 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 1nw9A1 TRP 310 H 0.30 -0.01 -0.06 -0.55 7.97 7.65 1nw9A1 TRP 310 HA 0.02 0.12 0.43 -0.75 4.62 4.44 1nw9A1 TRP 310 HB2 0.05 -0.10 0.03 -0.04 3.23 3.17 1nw9A1 TRP 310 HB3 0.06 0.10 -0.03 -0.04 3.23 3.33 1nw9A1 TRP 310 HD1 -0.05 -0.07 -0.05 -0.04 7.22 7.01 1nw9A1 TRP 310 HE1 -0.15 0.18 -0.16 -0.04 10.20 10.03 1nw9A1 TRP 310 HE3 0.05 0.02 -0.12 -0.04 7.59 7.50 1nw9A1 TRP 310 HZ2 -0.82 0.02 -0.15 -0.04 7.44 6.45 1nw9A1 TRP 310 HZ3 0.07 -0.06 -0.34 -0.04 7.13 6.76 1nw9A1 TRP 310 HH2 -0.26 0.04 -0.10 -0.04 7.19 6.83 1nw9A1 LYS 311 H 0.24 0.10 0.11 -0.55 8.42 8.31 1nw9A1 LYS 311 HA 0.13 0.20 0.69 -0.75 4.32 4.58 1nw9A1 LYS 311 HB2 0.13 -0.06 -0.05 -0.04 1.87 1.86 1nw9A1 LYS 311 HB3 0.09 0.01 0.02 -0.04 1.79 1.87 1nw9A1 LYS 311 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 1nw9A1 LYS 311 HG3 0.06 0.01 -0.02 -0.04 1.46 1.47 1nw9A1 LYS 311 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.67 1nw9A1 LYS 311 HD3 0.06 0.06 -0.20 -0.04 1.68 1.55 1nw9A1 LYS 311 HE2 0.01 0.11 -0.04 -0.04 2.99 3.02 1nw9A1 LYS 311 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1nw9A1 PRO 312 HA 0.11 0.02 0.33 -0.51 4.44 4.39 1nw9A1 PRO 312 HB2 0.07 -0.11 0.16 -0.04 2.28 2.36 1nw9A1 PRO 312 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 1nw9A1 PRO 312 HG2 0.06 0.07 0.09 -0.04 2.03 2.20 1nw9A1 PRO 312 HG3 0.07 0.04 0.10 -0.04 2.03 2.20 1nw9A1 PRO 312 HD2 0.08 0.12 0.14 -0.04 3.68 3.98 1nw9A1 PRO 312 HD3 0.09 0.17 0.21 -0.04 3.65 4.08 1nw9A1 SER 313 H 0.09 0.13 -0.08 -0.55 8.46 8.06 1nw9A1 SER 313 HA 0.10 0.19 0.69 -0.75 4.49 4.71 1nw9A1 SER 313 HB2 0.07 0.00 0.15 -0.04 3.95 4.13 1nw9A1 SER 313 HB3 0.08 0.01 0.14 -0.04 3.93 4.12 1nw9A1 GLU 314 H 0.18 0.52 -0.36 -0.55 8.60 8.39 1nw9A1 GLU 314 HA 0.18 0.13 0.78 -0.75 4.29 4.62 1nw9A1 GLU 314 HB2 0.25 0.02 -0.11 -0.04 2.09 2.21 1nw9A1 GLU 314 HB3 0.48 -0.01 -0.03 -0.04 1.99 2.39 1nw9A1 GLU 314 HG2 0.24 0.02 -0.08 -0.04 2.34 2.48 1nw9A1 GLU 314 HG3 0.16 0.05 -0.03 -0.04 2.34 2.47 1nw9A1 ASP 315 H 0.21 0.18 0.10 -0.55 8.40 8.35 1nw9A1 ASP 315 HA 0.20 0.21 0.64 -0.75 4.63 4.93 1nw9A1 ASP 315 HB2 0.19 0.12 0.06 -0.04 2.71 3.03 1nw9A1 ASP 315 HB3 0.23 -0.01 0.18 -0.04 2.70 3.06 1nw9A1 PRO 316 HA 0.66 0.08 0.31 -0.51 4.44 4.98 1nw9A1 PRO 316 HB2 -0.02 0.05 -0.11 -0.04 2.28 2.16 1nw9A1 PRO 316 HB3 0.09 0.07 -0.06 -0.04 2.02 2.08 1nw9A1 PRO 316 HG2 -0.16 -0.04 -0.15 -0.04 2.03 1.64 1nw9A1 PRO 316 HG3 -0.35 0.09 -0.03 -0.04 2.03 1.70 1nw9A1 PRO 316 HD2 0.10 0.05 0.17 -0.04 3.68 3.97 1nw9A1 PRO 316 HD3 0.10 0.43 0.35 -0.04 3.65 4.49 1nw9A1 TRP 317 H 0.40 0.12 -0.21 -0.55 7.97 7.72 1nw9A1 TRP 317 HA 0.35 0.15 0.45 -0.75 4.62 4.82 1nw9A1 TRP 317 HB2 0.18 -0.05 0.04 -0.04 3.23 3.35 1nw9A1 TRP 317 HB3 0.20 0.07 -0.11 -0.04 3.23 3.35 1nw9A1 TRP 317 HD1 0.04 -0.03 -0.04 -0.04 7.22 7.15 1nw9A1 TRP 317 HE1 -0.00 0.02 -0.12 -0.04 10.20 10.06 1nw9A1 TRP 317 HE3 0.06 -0.08 0.04 -0.04 7.59 7.58 1nw9A1 TRP 317 HZ2 -0.06 0.10 -0.05 -0.04 7.44 7.39 1nw9A1 TRP 317 HZ3 -0.34 -0.11 -0.05 -0.04 7.13 6.59 1nw9A1 TRP 317 HH2 -0.60 -0.01 -0.14 -0.04 7.19 6.40 1nw9A1 GLU 318 H 0.46 0.08 -0.21 -0.55 8.60 8.39 1nw9A1 GLU 318 HA 0.28 0.10 0.37 -0.75 4.29 4.29 1nw9A1 GLU 318 HB2 0.24 0.05 0.12 -0.04 2.09 2.46 1nw9A1 GLU 318 HB3 0.12 0.08 -0.01 -0.04 1.99 2.14 1nw9A1 GLU 318 HG2 0.17 0.06 0.01 -0.04 2.34 2.54 1nw9A1 GLU 318 HG3 0.28 -0.11 0.05 -0.04 2.34 2.51 1nw9A1 GLN 319 H 0.40 0.50 -0.15 -0.55 8.47 8.67 1nw9A1 GLN 319 HA 0.22 0.05 0.37 -0.75 4.36 4.25 1nw9A1 GLN 319 HB2 0.48 0.06 0.00 -0.04 2.15 2.66 1nw9A1 GLN 319 HB3 0.12 0.00 -0.08 -0.04 2.02 2.02 1nw9A1 GLN 319 HG2 0.32 0.09 -0.09 -0.04 2.40 2.68 1nw9A1 GLN 319 HG3 -0.00 -0.03 -0.13 -0.04 2.39 2.19 1nw9A1 GLN 319 HE21 0.09 0.06 -0.05 -0.04 6.97 7.02 1nw9A1 GLN 319 HE22 0.16 -0.07 -0.05 -0.04 7.69 7.69 1nw9A1 HIS 320 H 0.67 0.44 -0.36 -0.55 8.41 8.63 1nw9A1 HIS 320 HA 0.71 -0.00 0.35 -0.75 4.63 4.94 1nw9A1 HIS 320 HB2 0.59 0.19 0.14 -0.04 3.26 4.14 1nw9A1 HIS 320 HB3 0.59 0.08 0.12 -0.04 3.20 3.94 1nw9A1 HIS 320 HD2 0.47 -0.02 0.06 -0.04 6.97 7.44 1nw9A1 HIS 320 HE1 -0.22 -0.06 0.05 -0.04 7.75 7.47 1nw9A1 ALA 321 H 0.50 0.52 -0.20 -0.55 8.40 8.68 1nw9A1 ALA 321 HA 0.33 0.03 0.32 -0.75 4.34 4.26 1nw9A1 ALA 321 HB3 0.26 -0.00 0.03 -0.04 1.41 1.66 1nw9A1 LYS 322 H 0.14 0.60 -0.13 -0.55 8.42 8.48 1nw9A1 LYS 322 HA -0.40 0.03 0.34 -0.75 4.32 3.54 1nw9A1 LYS 322 HB2 -0.14 0.02 0.05 -0.04 1.87 1.75 1nw9A1 LYS 322 HB3 -0.27 0.01 0.14 -0.04 1.79 1.63 1nw9A1 LYS 322 HG2 -1.33 0.01 -0.23 -0.04 1.46 -0.13 1nw9A1 LYS 322 HG3 -0.33 -0.00 -0.01 -0.04 1.46 1.08 1nw9A1 LYS 322 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.47 1nw9A1 LYS 322 HD3 -0.40 -0.04 -0.05 -0.04 1.68 1.15 1nw9A1 LYS 322 HE2 -0.58 0.01 -0.02 -0.04 2.99 2.36 1nw9A1 LYS 322 HE3 -0.23 -0.03 -0.02 -0.04 2.99 2.67 1nw9A1 TRP 323 H 0.16 0.43 -0.21 -0.55 7.97 7.80 1nw9A1 TRP 323 HA -0.19 0.15 0.76 -0.75 4.62 4.59 1nw9A1 TRP 323 HB2 -0.38 0.07 0.04 -0.04 3.23 2.93 1nw9A1 TRP 323 HB3 -0.90 -0.05 0.02 -0.04 3.23 2.26 1nw9A1 TRP 323 HD1 -0.09 0.12 0.03 -0.04 7.22 7.25 1nw9A1 TRP 323 HE1 -0.16 -0.05 -0.02 -0.04 10.20 9.93 1nw9A1 TRP 323 HE3 -0.20 0.02 0.06 -0.04 7.59 7.42 1nw9A1 TRP 323 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.24 1nw9A1 TRP 323 HZ3 -0.10 -0.02 0.01 -0.04 7.13 6.98 1nw9A1 TRP 323 HH2 -0.11 -0.02 -0.00 -0.04 7.19 7.01 1nw9A1 TYR 324 H 0.36 0.47 -0.20 -0.55 8.29 8.37 1nw9A1 TYR 324 HA 0.23 0.18 0.92 -0.75 4.56 5.14 1nw9A1 TYR 324 HB2 0.45 0.08 0.22 -0.04 3.06 3.78 1nw9A1 TYR 324 HB3 0.24 -0.15 0.17 -0.04 2.98 3.20 1nw9A1 TYR 324 HD2 0.25 0.04 -0.01 -0.04 7.15 7.39 1nw9A1 TYR 324 HE2 0.08 0.03 -0.13 -0.04 6.85 6.79 1nw9A1 PRO 325 HA 0.13 0.04 0.40 -0.51 4.44 4.50 1nw9A1 PRO 325 HB2 -0.19 -0.06 -0.01 -0.04 2.28 1.99 1nw9A1 PRO 325 HB3 -0.26 0.18 0.09 -0.04 2.02 1.99 1nw9A1 PRO 325 HG2 0.01 -0.06 -0.05 -0.04 2.03 1.89 1nw9A1 PRO 325 HG3 -0.11 0.07 -0.02 -0.04 2.03 1.93 1nw9A1 PRO 325 HD2 0.15 0.17 -0.17 -0.04 3.68 3.79 1nw9A1 PRO 325 HD3 0.23 0.32 -0.39 -0.04 3.65 3.77 1nw9A1 GLY 326 H 0.16 0.07 -0.59 -0.55 8.43 7.53 1nw9A1 GLY 326 HA2 0.04 0.16 0.63 -0.51 4.01 4.33 1nw9A1 GLY 326 HA3 0.08 0.00 0.24 -0.51 4.01 3.82 1nw9A1 CYS 327 H 0.17 0.58 -0.13 -0.55 8.50 8.58 1nw9A1 CYS 327 HA 0.08 0.03 0.47 -0.75 4.58 4.42 1nw9A1 CYS 327 HB2 0.28 0.11 0.19 -0.04 2.97 3.51 1nw9A1 CYS 327 HB3 0.11 0.09 0.14 -0.04 2.97 3.26 1nw9A1 LYS 328 H -0.11 0.18 0.19 -0.55 8.42 8.13 1nw9A1 LYS 328 HA -0.08 0.15 0.49 -0.75 4.32 4.13 1nw9A1 LYS 328 HB2 -0.53 -0.01 0.05 -0.04 1.87 1.34 1nw9A1 LYS 328 HB3 -0.10 0.03 0.05 -0.04 1.79 1.73 1nw9A1 LYS 328 HG2 0.04 0.02 0.08 -0.04 1.46 1.57 1nw9A1 LYS 328 HG3 0.05 0.07 0.03 -0.04 1.46 1.57 1nw9A1 LYS 328 HD2 -0.00 0.02 -0.20 -0.04 1.69 1.46 1nw9A1 LYS 328 HD3 0.03 0.06 0.03 -0.04 1.68 1.77 1nw9A1 LYS 328 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 1nw9A1 LYS 328 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1nw9A1 TYR 329 H -0.39 0.05 -0.03 -0.55 8.29 7.37 1nw9A1 TYR 329 HA -0.09 0.13 0.41 -0.75 4.56 4.26 1nw9A1 TYR 329 HB2 -0.24 0.02 0.10 -0.04 3.06 2.90 1nw9A1 TYR 329 HB3 -0.16 -0.10 0.09 -0.04 2.98 2.76 1nw9A1 TYR 329 HD2 0.22 -0.01 -0.06 -0.04 7.15 7.26 1nw9A1 TYR 329 HE2 0.14 0.03 -0.29 -0.04 6.85 6.69 1nw9A1 LEU 330 H -0.01 -0.00 -0.40 -0.55 8.37 7.41 1nw9A1 LEU 330 HA -0.02 0.07 0.29 -0.75 4.35 3.94 1nw9A1 LEU 330 HB2 -0.20 -0.02 -0.00 -0.04 1.64 1.38 1nw9A1 LEU 330 HB3 -0.01 0.20 0.01 -0.04 1.64 1.80 1nw9A1 LEU 330 HG 0.02 -0.01 -0.36 -0.04 1.64 1.24 1nw9A1 LEU 330 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.94 1nw9A1 LEU 330 HD23 0.16 0.04 -0.13 -0.04 0.89 0.92 1nw9A1 LEU 331 H -0.08 0.43 -0.26 -0.55 8.37 7.91 1nw9A1 LEU 331 HA -0.09 -0.02 0.29 -0.75 4.35 3.78 1nw9A1 LEU 331 HB2 -0.04 0.12 0.04 -0.04 1.64 1.72 1nw9A1 LEU 331 HB3 -0.06 0.09 0.14 -0.04 1.64 1.77 1nw9A1 LEU 331 HG -0.05 0.01 -0.21 -0.04 1.64 1.35 1nw9A1 LEU 331 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1nw9A1 LEU 331 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1nw9A1 GLU 332 H -0.13 0.68 -0.13 -0.55 8.60 8.47 1nw9A1 GLU 332 HA -0.08 -0.02 0.39 -0.75 4.29 3.82 1nw9A1 GLU 332 HB2 -0.05 0.04 0.13 -0.04 2.09 2.18 1nw9A1 GLU 332 HB3 -0.12 0.10 0.20 -0.04 1.99 2.13 1nw9A1 GLU 332 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.17 1nw9A1 GLU 332 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1nw9A1 GLN 333 H -0.34 0.57 -0.11 -0.55 8.47 8.05 1nw9A1 GLN 333 HA -0.24 0.07 0.56 -0.75 4.36 4.00 1nw9A1 GLN 333 HB2 -0.60 0.04 0.09 -0.04 2.15 1.63 1nw9A1 GLN 333 HB3 -0.44 -0.05 0.00 -0.04 2.02 1.48 1nw9A1 GLN 333 HG2 -0.73 0.06 0.05 -0.04 2.40 1.75 1nw9A1 GLN 333 HG3 -0.42 0.01 -0.00 -0.04 2.39 1.94 1nw9A1 GLN 333 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.97 1nw9A1 GLN 333 HE22 0.10 -0.02 -0.02 -0.04 7.69 7.71 1nw9A1 LYS 334 H -0.43 0.58 -0.01 -0.55 8.42 8.01 1nw9A1 LYS 334 HA -0.54 0.21 1.08 -0.75 4.32 4.32 1nw9A1 LYS 334 HB2 -0.42 0.07 -0.00 -0.04 1.87 1.47 1nw9A1 LYS 334 HB3 -1.16 -0.10 0.07 -0.04 1.79 0.56 1nw9A1 LYS 334 HG2 -1.44 0.04 -0.07 -0.04 1.46 -0.05 1nw9A1 LYS 334 HG3 -1.38 -0.06 -0.06 -0.04 1.46 -0.09 1nw9A1 LYS 334 HD2 -1.13 0.21 -0.34 -0.04 1.69 0.38 1nw9A1 LYS 334 HD3 -2.87 -0.05 -0.13 -0.04 1.68 -1.41 1nw9A1 LYS 334 HE2 -1.77 -0.07 -0.06 -0.04 2.99 1.05 1nw9A1 LYS 334 HE3 -1.38 0.02 0.01 -0.04 2.99 1.60 1nw9A1 GLY 335 H -0.18 0.52 0.07 -0.55 8.43 8.29 1nw9A1 GLY 335 HA2 -0.08 0.11 0.45 -0.51 4.01 3.97 1nw9A1 GLY 335 HA3 -0.08 0.07 0.58 -0.51 4.01 4.07 1nw9A1 GLN 336 H -0.03 0.18 0.17 -0.55 8.47 8.24 1nw9A1 GLN 336 HA -0.01 0.10 0.41 -0.75 4.36 4.11 1nw9A1 GLN 336 HB2 -0.02 0.05 0.15 -0.04 2.15 2.28 1nw9A1 GLN 336 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1nw9A1 GLN 336 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.37 1nw9A1 GLN 336 HG3 -0.02 -0.03 -0.10 -0.04 2.39 2.20 1nw9A1 GLN 336 HE21 -0.04 0.11 0.02 -0.04 6.97 7.01 1nw9A1 GLN 336 HE22 -0.04 -0.09 0.05 -0.04 7.69 7.57 1nw9A1 GLU 337 H -0.01 0.11 -0.11 -0.55 8.60 8.04 1nw9A1 GLU 337 HA -0.02 0.05 0.35 -0.75 4.29 3.92 1nw9A1 GLU 337 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 1nw9A1 GLU 337 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1nw9A1 GLU 337 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1nw9A1 GLU 337 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1nw9A1 TYR 338 H 0.08 0.24 -0.37 -0.55 8.29 7.69 1nw9A1 TYR 338 HA -0.06 0.02 0.36 -0.75 4.56 4.12 1nw9A1 TYR 338 HB2 -0.13 0.07 0.09 -0.04 3.06 3.06 1nw9A1 TYR 338 HB3 -0.14 0.22 -0.05 -0.04 2.98 2.97 1nw9A1 TYR 338 HD2 -0.11 0.01 -0.13 -0.04 7.15 6.88 1nw9A1 TYR 338 HE2 -0.00 0.00 -0.11 -0.04 6.85 6.69 1nw9A1 ILE 339 H 0.08 0.34 -0.15 -0.55 8.25 7.98 1nw9A1 ILE 339 HA -0.02 0.01 0.31 -0.75 4.18 3.73 1nw9A1 ILE 339 HB -0.02 0.01 0.13 -0.04 1.89 1.96 1nw9A1 ILE 339 HG12 0.04 0.14 -0.01 -0.04 1.49 1.62 1nw9A1 ILE 339 HG13 0.03 0.06 -0.05 -0.04 1.21 1.20 1nw9A1 ILE 339 HG23 0.01 0.04 0.00 -0.04 0.93 0.94 1nw9A1 ILE 339 HD13 0.19 -0.03 -0.16 -0.04 0.88 0.84 1nw9A1 ASN 340 H -0.04 0.54 -0.05 -0.55 8.53 8.43 1nw9A1 ASN 340 HA -0.05 0.02 0.35 -0.75 4.76 4.34 1nw9A1 ASN 340 HB2 -0.04 0.07 0.09 -0.04 2.88 2.95 1nw9A1 ASN 340 HB3 -0.04 -0.03 -0.03 -0.04 2.79 2.66 1nw9A1 ASN 340 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1nw9A1 ASN 340 HD22 -0.03 -0.03 -0.08 -0.04 7.74 7.56 1nw9A1 ASN 341 H -0.09 0.51 -0.27 -0.55 8.53 8.13 1nw9A1 ASN 341 HA -0.08 -0.00 0.36 -0.75 4.76 4.28 1nw9A1 ASN 341 HB2 -0.08 0.09 0.12 -0.04 2.88 2.97 1nw9A1 ASN 341 HB3 -0.17 0.09 0.08 -0.04 2.79 2.75 1nw9A1 ASN 341 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.89 1nw9A1 ASN 341 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.63 1nw9A1 ILE 342 H -0.24 0.51 -0.25 -0.55 8.25 7.71 1nw9A1 ILE 342 HA -0.30 -0.02 0.35 -0.75 4.18 3.46 1nw9A1 ILE 342 HB -0.11 0.24 0.13 -0.04 1.89 2.12 1nw9A1 ILE 342 HG12 -0.83 0.31 0.04 -0.04 1.49 0.97 1nw9A1 ILE 342 HG13 -0.47 -0.10 -0.05 -0.04 1.21 0.55 1nw9A1 ILE 342 HG23 -0.24 -0.03 -0.18 -0.04 0.93 0.43 1nw9A1 ILE 342 HD13 -0.32 -0.04 -0.02 -0.04 0.88 0.46 1nw9A1 HIS 343 H 0.05 0.47 -0.13 -0.55 8.41 8.27 1nw9A1 HIS 343 HA -0.24 0.03 0.46 -0.75 4.63 4.13 1nw9A1 HIS 343 HB2 -0.07 0.06 0.12 -0.04 3.26 3.33 1nw9A1 HIS 343 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.12 1nw9A1 HIS 343 HD2 -0.07 0.09 -0.06 -0.04 6.97 6.89 1nw9A1 HIS 343 HE1 -0.06 0.04 0.07 -0.04 7.75 7.76 1nw9A1 LEU 344 H -0.08 0.44 -0.29 -0.55 8.37 7.89 1nw9A1 LEU 344 HA -0.01 0.09 0.74 -0.75 4.35 4.41 1nw9A1 LEU 344 HB2 -0.05 0.04 0.07 -0.04 1.64 1.65 1nw9A1 LEU 344 HB3 -0.03 -0.08 0.17 -0.04 1.64 1.65 1nw9A1 LEU 344 HG -0.00 0.08 -0.06 -0.04 1.64 1.62 1nw9A1 LEU 344 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.72 1nw9A1 LEU 344 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1nw9A1 THR 345 H -0.26 0.36 -0.52 -0.55 8.28 7.31 1nw9A1 THR 345 HA -0.07 0.11 0.73 -0.75 4.39 4.41 1nw9A1 THR 345 HB -0.08 -0.09 0.20 -0.04 4.32 4.30 1nw9A1 THR 345 HG23 -0.07 -0.03 -0.20 -0.04 1.22 0.88 1nw9A1 HIS 346 H -0.07 0.20 -0.14 -0.55 8.41 7.86 1nw9A1 HIS 346 HA -0.10 0.13 0.32 -0.75 4.63 4.23 1nw9A1 HIS 346 HB2 -0.10 0.02 0.08 -0.04 3.26 3.21 1nw9A1 HIS 346 HB3 -0.12 -0.04 0.07 -0.04 3.20 3.07 1nw9A1 HIS 346 HD2 -0.20 -0.06 0.00 -0.04 6.97 6.66 1nw9A1 HIS 346 HE1 -0.76 0.01 0.03 -0.04 7.75 6.98