============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 12 0.840 38.986 83.505 5.749 -99.200 -91.000 PHE 16 1.000 29.223 80.058 20.257 -99.200 -91.000 TYR 20 0.840 31.800 76.347 27.513 -99.200 -91.000 HIS 38 0.900 43.925 71.111 31.943 -99.200 -91.000 TRP 39 1.040 41.172 68.559 27.459 -99.200 -91.000 TRP6 39 1.020 39.323 67.445 26.492 -99.200 -91.000 HIS 41 0.900 47.885 77.063 29.890 -99.200 -91.000 HIS 53 0.900 33.831 64.107 12.730 -99.200 -91.000 HIS 61 0.900 44.500 76.737 8.671 -99.200 -91.000 PHE 73 1.000 33.240 81.800 16.909 -99.200 -91.000 PHE 83 1.000 35.084 71.036 0.072 -99.200 -91.000 PHE 113 1.000 27.531 72.384 -2.983 -99.200 -91.000 TYR 118 0.840 29.788 69.749 3.416 -99.200 -91.000 PHE 137 1.000 40.381 71.291 22.330 -99.200 -91.000 HIS 139 0.900 38.951 65.351 12.886 -99.200 -91.000 TYR 155 0.840 30.632 76.944 5.612 -99.200 -91.000 TRP 161 1.040 29.922 89.605 6.608 -99.200 -91.000 TRP6 161 1.020 29.040 87.457 6.166 -99.200 -91.000 PHE 166 1.000 28.729 82.584 14.774 -99.200 -91.000 TRP 181 1.040 41.123 85.605 12.767 -99.200 -91.000 TRP6 181 1.020 41.459 87.327 11.169 -99.200 -91.000 PHE 188 1.000 38.608 66.953 -0.988 -99.200 -91.000 TYR 193 0.840 33.134 60.040 -9.479 -99.200 -91.000 TYR 204 0.840 17.949 57.862 3.944 -99.200 -91.000 TYR 214 0.840 17.570 74.063 20.217 -99.200 -91.000 TYR 227 0.840 26.725 84.763 1.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1njuB1 ASP 304 HA -0.03 0.03 0.18 -0.75 4.63 4.05 1njuB1 ASP 304 HB2 -0.02 0.01 0.06 -0.04 2.71 2.72 1njuB1 ASP 304 HB3 -0.02 0.02 -0.08 -0.04 2.70 2.58 1njuB1 GLU 305 H -0.02 0.22 0.16 -0.55 8.60 8.41 1njuB1 GLU 305 HA -0.02 0.18 0.66 -0.75 4.29 4.35 1njuB1 GLU 305 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 1njuB1 GLU 305 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 1njuB1 GLU 305 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1njuB1 GLU 305 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1njuB1 GLN 306 H -0.02 0.18 0.10 -0.55 8.47 8.18 1njuB1 GLN 306 HA -0.03 0.11 0.43 -0.75 4.36 4.12 1njuB1 GLN 306 HB2 -0.03 0.06 -0.04 -0.04 2.15 2.10 1njuB1 GLN 306 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1njuB1 GLN 306 HG2 -0.02 0.06 0.05 -0.04 2.40 2.45 1njuB1 GLN 306 HG3 -0.02 -0.11 0.13 -0.04 2.39 2.35 1njuB1 GLN 306 HE21 -0.02 0.04 0.02 -0.04 6.97 6.96 1njuB1 GLN 306 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1njuB1 GLN 307 H -0.03 0.13 -0.52 -0.55 8.47 7.50 1njuB1 GLN 307 HA -0.05 0.09 0.46 -0.75 4.36 4.10 1njuB1 GLN 307 HB2 -0.05 0.00 0.00 -0.04 2.15 2.07 1njuB1 GLN 307 HB3 -0.04 0.12 -0.07 -0.04 2.02 1.99 1njuB1 GLN 307 HG2 -0.05 0.01 -0.02 -0.04 2.40 2.30 1njuB1 GLN 307 HG3 -0.06 -0.01 0.02 -0.04 2.39 2.30 1njuB1 GLN 307 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.85 1njuB1 GLN 307 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 1njuB1 SER 308 H -0.03 0.27 -0.62 -0.55 8.46 7.54 1njuB1 SER 308 HA -0.04 0.14 0.64 -0.75 4.49 4.49 1njuB1 SER 308 HB2 -0.02 0.11 0.17 -0.04 3.95 4.17 1njuB1 SER 308 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 1njuB1 GLN 309 H -0.03 0.23 -0.14 -0.55 8.47 7.97 1njuB1 GLN 309 HA -0.03 0.12 0.53 -0.75 4.36 4.22 1njuB1 GLN 309 HB2 -0.04 0.06 0.15 -0.04 2.15 2.28 1njuB1 GLN 309 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 1njuB1 GLN 309 HG2 -0.02 0.01 0.01 -0.04 2.40 2.35 1njuB1 GLN 309 HG3 -0.02 0.17 0.05 -0.04 2.39 2.54 1njuB1 GLN 309 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1njuB1 GLN 309 HE22 -0.02 -0.04 -0.14 -0.04 7.69 7.45 1njuB1 ALA 310 H -0.05 0.22 -0.28 -0.55 8.40 7.74 1njuB1 ALA 310 HA -0.08 0.02 0.43 -0.75 4.34 3.96 1njuB1 ALA 310 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 1njuB1 VAL 311 H -0.06 0.17 -0.54 -0.55 8.24 7.25 1njuB1 VAL 311 HA -0.09 0.14 0.65 -0.75 4.13 4.08 1njuB1 VAL 311 HB -0.06 0.07 0.08 -0.04 2.12 2.17 1njuB1 VAL 311 HG13 -0.07 -0.04 0.07 -0.04 0.97 0.89 1njuB1 VAL 311 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 1njuB1 ALA 312 H -0.05 0.18 -0.72 -0.55 8.40 7.26 1njuB1 ALA 312 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1njuB1 ALA 312 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1njuB1 PRO 313 HA -0.11 0.17 0.48 -0.51 4.44 4.47 1njuB1 PRO 313 HB2 -0.15 -0.03 0.03 -0.04 2.28 2.09 1njuB1 PRO 313 HB3 -0.20 0.03 0.05 -0.04 2.02 1.87 1njuB1 PRO 313 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.07 1njuB1 PRO 313 HG3 -0.03 0.06 0.13 -0.04 2.03 2.15 1njuB1 PRO 313 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 1njuB1 PRO 313 HD3 -0.02 0.12 0.24 -0.04 3.65 3.95 1njuB1 VAL 314 H -0.18 0.49 0.30 -0.55 8.24 8.29 1njuB1 VAL 314 HA -0.07 0.18 0.94 -0.75 4.13 4.42 1njuB1 VAL 314 HB 0.00 -0.09 0.07 -0.04 2.12 2.06 1njuB1 VAL 314 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.88 1njuB1 VAL 314 HG23 -0.06 0.04 -0.19 -0.04 0.95 0.70 1njuB1 TYR 315 H 0.19 0.64 0.30 -0.55 8.29 8.87 1njuB1 TYR 315 HA -0.03 0.20 1.05 -0.75 4.56 5.02 1njuB1 TYR 315 HB2 -0.02 -0.06 -0.15 -0.04 3.06 2.79 1njuB1 TYR 315 HB3 -0.13 0.03 0.01 -0.04 2.98 2.85 1njuB1 TYR 315 HD2 -0.11 0.03 -0.25 -0.04 7.15 6.78 1njuB1 TYR 315 HE2 -0.04 0.14 -0.06 -0.04 6.85 6.85 1njuB1 VAL 316 H 0.00 0.69 0.35 -0.55 8.24 8.74 1njuB1 VAL 316 HA -0.18 0.39 0.98 -0.75 4.13 4.57 1njuB1 VAL 316 HB -0.09 -0.03 -0.25 -0.04 2.12 1.71 1njuB1 VAL 316 HG13 -0.12 -0.02 -0.20 -0.04 0.97 0.59 1njuB1 VAL 316 HG23 -0.72 0.01 -0.24 -0.04 0.95 -0.04 1njuB1 GLY 317 H -0.14 0.60 0.35 -0.55 8.43 8.69 1njuB1 GLY 317 HA2 -0.40 0.30 0.97 -0.51 4.01 4.37 1njuB1 GLY 317 HA3 -0.20 -0.04 0.34 -0.51 4.01 3.60 1njuB1 GLY 318 H -1.43 0.42 0.32 -0.55 8.43 7.19 1njuB1 GLY 318 HA2 -0.46 -0.01 0.35 -0.51 4.01 3.39 1njuB1 GLY 318 HA3 -0.10 0.38 0.63 -0.51 4.01 4.41 1njuB1 PHE 319 H 0.21 0.27 0.18 -0.55 8.34 8.45 1njuB1 PHE 319 HA -0.16 0.11 0.84 -0.75 4.62 4.65 1njuB1 PHE 319 HB2 0.02 0.23 -0.01 -0.04 3.15 3.35 1njuB1 PHE 319 HB3 -0.04 -0.08 -0.15 -0.04 3.06 2.75 1njuB1 PHE 319 HD2 0.09 0.08 -0.21 -0.04 7.28 7.20 1njuB1 PHE 319 HE2 0.14 -0.03 -0.13 -0.04 7.38 7.32 1njuB1 PHE 319 HZ 0.02 -0.07 -0.11 -0.04 7.32 7.12 1njuB1 LEU 320 H 0.04 0.63 0.33 -0.55 8.37 8.82 1njuB1 LEU 320 HA 0.02 0.13 0.58 -0.75 4.35 4.33 1njuB1 LEU 320 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 1njuB1 LEU 320 HB3 0.04 -0.08 0.02 -0.04 1.64 1.57 1njuB1 LEU 320 HG -0.13 0.05 -0.17 -0.04 1.64 1.34 1njuB1 LEU 320 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1njuB1 LEU 320 HD23 -0.05 0.00 -0.23 -0.04 0.89 0.57 1njuB1 ALA 321 H 0.10 0.22 0.07 -0.55 8.40 8.25 1njuB1 ALA 321 HA 0.04 0.11 0.39 -0.75 4.34 4.13 1njuB1 ALA 321 HB3 0.07 0.04 -0.04 -0.04 1.41 1.44 1njuB1 ARG 322 H -0.03 0.28 0.09 -0.55 8.46 8.26 1njuB1 ARG 322 HA -0.33 0.22 1.05 -0.75 4.34 4.52 1njuB1 ARG 322 HB2 -0.06 0.09 0.15 -0.04 1.90 2.04 1njuB1 ARG 322 HB3 -0.13 -0.07 0.01 -0.04 1.80 1.57 1njuB1 ARG 322 HG2 -0.14 0.04 -0.05 -0.04 1.67 1.48 1njuB1 ARG 322 HG3 -0.21 -0.00 -0.04 -0.04 1.67 1.37 1njuB1 ARG 322 HD2 -0.63 0.21 0.02 -0.04 3.22 2.77 1njuB1 ARG 322 HD3 -0.82 -0.04 -0.24 -0.04 3.22 2.08 1njuB1 TYR 323 H -0.43 0.35 0.21 -0.55 8.29 7.87 1njuB1 TYR 323 HA 0.00 0.05 0.34 -0.75 4.56 4.20 1njuB1 TYR 323 HB2 -0.01 0.11 -0.00 -0.04 3.06 3.11 1njuB1 TYR 323 HB3 -0.00 -0.06 0.06 -0.04 2.98 2.94 1njuB1 TYR 323 HD2 0.02 0.17 -0.09 -0.04 7.15 7.21 1njuB1 TYR 323 HE2 0.06 0.21 -0.12 -0.04 6.85 6.96 1njuB1 ASP 324 H 0.01 0.17 -0.29 -0.55 8.40 7.74 1njuB1 ASP 324 HA 0.05 0.09 0.50 -0.75 4.63 4.51 1njuB1 ASP 324 HB2 0.01 -0.00 0.17 -0.04 2.71 2.84 1njuB1 ASP 324 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1njuB1 GLN 325 H 0.04 0.58 -0.57 -0.55 8.47 7.97 1njuB1 GLN 325 HA 0.04 0.14 1.00 -0.75 4.36 4.78 1njuB1 GLN 325 HB2 0.03 0.09 0.17 -0.04 2.15 2.40 1njuB1 GLN 325 HB3 0.05 -0.05 -0.07 -0.04 2.02 1.90 1njuB1 GLN 325 HG2 0.01 -0.09 -0.39 -0.04 2.40 1.89 1njuB1 GLN 325 HG3 0.05 0.03 -0.12 -0.04 2.39 2.30 1njuB1 GLN 325 HE21 0.17 -0.02 -0.02 -0.04 6.97 7.05 1njuB1 GLN 325 HE22 0.04 0.01 -0.13 -0.04 7.69 7.57 1njuB1 SER 326 H 0.03 0.15 0.06 -0.55 8.46 8.16 1njuB1 SER 326 HA 0.03 0.10 0.55 -0.75 4.49 4.42 1njuB1 SER 326 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1njuB1 SER 326 HB3 0.02 -0.03 0.15 -0.04 3.93 4.02 1njuB1 PRO 327 HA 0.01 0.02 0.38 -0.51 4.44 4.34 1njuB1 PRO 327 HB2 0.02 0.11 -0.08 -0.04 2.28 2.29 1njuB1 PRO 327 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 1njuB1 PRO 327 HG2 0.04 -0.04 -0.33 -0.04 2.03 1.65 1njuB1 PRO 327 HG3 0.04 0.14 0.03 -0.04 2.03 2.20 1njuB1 PRO 327 HD2 0.02 0.04 0.10 -0.04 3.68 3.80 1njuB1 PRO 327 HD3 0.03 0.25 0.35 -0.04 3.65 4.24 1njuB1 ASP 328 H 0.00 0.16 0.19 -0.55 8.40 8.20 1njuB1 ASP 328 HA -0.00 0.16 0.53 -0.75 4.63 4.56 1njuB1 ASP 328 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1njuB1 ASP 328 HB3 -0.02 0.03 0.13 -0.04 2.70 2.80 1njuB1 GLU 329 H 0.01 0.09 -0.23 -0.55 8.60 7.93 1njuB1 GLU 329 HA 0.01 0.22 0.90 -0.75 4.29 4.66 1njuB1 GLU 329 HB2 0.01 0.06 -0.14 -0.04 2.09 1.98 1njuB1 GLU 329 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 1njuB1 GLU 329 HG2 0.01 -0.18 0.00 -0.04 2.34 2.13 1njuB1 GLU 329 HG3 0.01 0.09 0.09 -0.04 2.34 2.49 1njuB1 ALA 330 H 0.01 0.22 0.11 -0.55 8.40 8.19 1njuB1 ALA 330 HA 0.01 0.12 0.36 -0.75 4.34 4.08 1njuB1 ALA 330 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1njuB1 GLU 331 H 0.02 0.09 -0.19 -0.55 8.60 7.97 1njuB1 GLU 331 HA 0.03 0.05 0.45 -0.75 4.29 4.06 1njuB1 GLU 331 HB2 0.03 0.03 0.11 -0.04 2.09 2.23 1njuB1 GLU 331 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1njuB1 GLU 331 HG2 0.02 -0.10 -0.07 -0.04 2.34 2.16 1njuB1 GLU 331 HG3 0.03 0.08 -0.33 -0.04 2.34 2.07 1njuB1 LEU 332 H 0.03 0.39 -0.51 -0.55 8.37 7.74 1njuB1 LEU 332 HA 0.05 0.16 0.64 -0.75 4.35 4.46 1njuB1 LEU 332 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 1njuB1 LEU 332 HB3 0.05 -0.01 0.10 -0.04 1.64 1.73 1njuB1 LEU 332 HG 0.03 -0.09 -0.09 -0.04 1.64 1.45 1njuB1 LEU 332 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1njuB1 LEU 332 HD23 0.04 0.02 -0.09 -0.04 0.89 0.83 1njuB1 LEU 333 H 0.03 0.35 -0.21 -0.55 8.37 8.00 1njuB1 LEU 333 HA 0.04 0.02 0.46 -0.75 4.35 4.11 1njuB1 LEU 333 HB2 0.01 0.05 0.20 -0.04 1.64 1.87 1njuB1 LEU 333 HB3 0.00 -0.06 0.01 -0.04 1.64 1.54 1njuB1 LEU 333 HG 0.02 -0.01 0.08 -0.04 1.64 1.68 1njuB1 LEU 333 HD13 0.01 0.04 0.09 -0.04 0.93 1.02 1njuB1 LEU 333 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1njuB1 LEU 334 H 0.06 0.16 0.08 -0.55 8.37 8.12 1njuB1 LEU 334 HA -0.03 0.13 0.70 -0.75 4.35 4.39 1njuB1 LEU 334 HB2 0.12 0.12 -0.23 -0.04 1.64 1.61 1njuB1 LEU 334 HB3 0.13 -0.01 0.11 -0.04 1.64 1.83 1njuB1 LEU 334 HG 0.18 -0.08 -0.11 -0.04 1.64 1.59 1njuB1 LEU 334 HD13 0.06 0.01 -0.06 -0.04 0.93 0.89 1njuB1 LEU 334 HD23 0.29 -0.00 -0.09 -0.04 0.89 1.04 1njuB1 PRO 335 HA -0.05 0.15 0.55 -0.51 4.44 4.58 1njuB1 PRO 335 HB2 -0.15 -0.09 0.05 -0.04 2.28 2.05 1njuB1 PRO 335 HB3 -0.07 0.12 0.09 -0.04 2.02 2.12 1njuB1 PRO 335 HG2 -0.18 -0.15 0.05 -0.04 2.03 1.71 1njuB1 PRO 335 HG3 -0.11 0.11 0.02 -0.04 2.03 2.01 1njuB1 PRO 335 HD2 -0.14 0.19 0.06 -0.04 3.68 3.75 1njuB1 PRO 335 HD3 -0.05 0.14 -0.13 -0.04 3.65 3.57 1njuB1 ARG 336 H -0.61 0.21 0.16 -0.55 8.46 7.68 1njuB1 ARG 336 HA -0.57 0.07 0.33 -0.75 4.34 3.42 1njuB1 ARG 336 HB2 -1.69 0.06 0.11 -0.04 1.90 0.35 1njuB1 ARG 336 HB3 -0.48 -0.02 0.09 -0.04 1.80 1.35 1njuB1 ARG 336 HG2 -0.17 -0.04 -0.20 -0.04 1.67 1.22 1njuB1 ARG 336 HG3 -0.21 0.06 -0.02 -0.04 1.67 1.46 1njuB1 ARG 336 HD2 -0.13 -0.02 -0.09 -0.04 3.22 2.93 1njuB1 ARG 336 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.10 1njuB1 ASP 337 H -0.21 0.07 -0.19 -0.55 8.40 7.53 1njuB1 ASP 337 HA -0.09 0.11 0.38 -0.75 4.63 4.27 1njuB1 ASP 337 HB2 -0.10 0.07 0.01 -0.04 2.71 2.66 1njuB1 ASP 337 HB3 -0.11 0.00 0.07 -0.04 2.70 2.61 1njuB1 VAL 338 H -0.22 0.09 -0.30 -0.55 8.24 7.26 1njuB1 VAL 338 HA -0.37 0.08 0.38 -0.75 4.13 3.48 1njuB1 VAL 338 HB -0.44 0.12 0.08 -0.04 2.12 1.84 1njuB1 VAL 338 HG13 -1.58 0.02 -0.12 -0.04 0.97 -0.75 1njuB1 VAL 338 HG23 -0.31 -0.03 0.00 -0.04 0.95 0.58 1njuB1 VAL 339 H -0.14 0.54 -0.09 -0.55 8.24 8.01 1njuB1 VAL 339 HA 0.25 0.04 0.29 -0.75 4.13 3.96 1njuB1 VAL 339 HB 0.17 -0.00 0.08 -0.04 2.12 2.33 1njuB1 VAL 339 HG13 0.33 -0.00 -0.21 -0.04 0.97 1.04 1njuB1 VAL 339 HG23 0.31 0.02 -0.13 -0.04 0.95 1.10 1njuB1 GLU 340 H 0.07 0.55 -0.05 -0.55 8.60 8.61 1njuB1 GLU 340 HA 0.16 -0.02 0.36 -0.75 4.29 4.05 1njuB1 GLU 340 HB2 0.04 0.18 0.12 -0.04 2.09 2.38 1njuB1 GLU 340 HB3 0.09 0.01 -0.02 -0.04 1.99 2.02 1njuB1 GLU 340 HG2 0.08 0.00 0.07 -0.04 2.34 2.46 1njuB1 GLU 340 HG3 0.12 -0.08 0.06 -0.04 2.34 2.39 1njuB1 HIS 341 H 0.11 0.31 -0.54 -0.55 8.41 7.74 1njuB1 HIS 341 HA 0.11 0.02 0.52 -0.75 4.63 4.53 1njuB1 HIS 341 HB2 -0.03 -0.02 0.12 -0.04 3.26 3.29 1njuB1 HIS 341 HB3 -0.13 0.14 0.23 -0.04 3.20 3.40 1njuB1 HIS 341 HD2 0.19 0.08 -0.09 -0.04 6.97 7.11 1njuB1 HIS 341 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1njuB1 TRP 342 H 0.18 0.68 0.12 -0.55 7.97 8.40 1njuB1 TRP 342 HA -0.18 0.04 0.46 -0.75 4.62 4.19 1njuB1 TRP 342 HB2 -0.05 0.05 0.16 -0.04 3.23 3.35 1njuB1 TRP 342 HB3 -0.64 -0.09 -0.01 -0.04 3.23 2.45 1njuB1 TRP 342 HD1 0.01 -0.00 -0.03 -0.04 7.22 7.15 1njuB1 TRP 342 HE1 0.02 0.47 0.02 -0.04 10.20 10.67 1njuB1 TRP 342 HE3 -0.55 -0.02 -0.12 -0.04 7.59 6.86 1njuB1 TRP 342 HZ2 -0.05 0.03 -0.10 -0.04 7.44 7.28 1njuB1 TRP 342 HZ3 -0.07 -0.02 -0.09 -0.04 7.13 6.91 1njuB1 TRP 342 HH2 -0.05 0.19 -0.11 -0.04 7.19 7.18 1njuB1 LEU 343 H 0.42 0.73 -0.08 -0.55 8.37 8.89 1njuB1 LEU 343 HA 0.44 -0.01 0.33 -0.75 4.35 4.36 1njuB1 LEU 343 HB2 0.22 0.01 0.12 -0.04 1.64 1.94 1njuB1 LEU 343 HB3 0.16 0.03 -0.04 -0.04 1.64 1.76 1njuB1 LEU 343 HG 0.38 0.07 -0.14 -0.04 1.64 1.90 1njuB1 LEU 343 HD13 0.12 -0.02 -0.17 -0.04 0.93 0.81 1njuB1 LEU 343 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1njuB1 HIS 344 H 0.23 0.35 -0.10 -0.55 8.41 8.35 1njuB1 HIS 344 HA 0.05 -0.01 0.33 -0.75 4.63 4.24 1njuB1 HIS 344 HB2 0.05 -0.07 0.17 -0.04 3.26 3.38 1njuB1 HIS 344 HB3 0.00 0.08 0.15 -0.04 3.20 3.39 1njuB1 HIS 344 HD2 0.05 -0.06 0.01 -0.04 6.97 6.93 1njuB1 HIS 344 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 1njuB1 ALA 345 H -0.00 0.32 -0.49 -0.55 8.40 7.68 1njuB1 ALA 345 HA -0.17 -0.12 0.40 -0.75 4.34 3.70 1njuB1 ALA 345 HB3 -0.15 -0.00 0.13 -0.04 1.41 1.35 1njuB1 GLN 346 H 0.06 0.34 0.10 -0.55 8.47 8.42 1njuB1 GLN 346 HA 0.01 0.14 0.63 -0.75 4.36 4.39 1njuB1 GLN 346 HB2 0.01 -0.02 0.19 -0.04 2.15 2.29 1njuB1 GLN 346 HB3 -0.03 -0.05 0.23 -0.04 2.02 2.14 1njuB1 GLN 346 HG2 0.23 0.10 0.12 -0.04 2.40 2.81 1njuB1 GLN 346 HG3 0.12 0.06 0.10 -0.04 2.39 2.63 1njuB1 GLN 346 HE21 0.13 0.27 0.05 -0.04 6.97 7.38 1njuB1 GLN 346 HE22 0.10 0.08 0.04 -0.04 7.69 7.87 1njuB1 SER 354 HA 0.02 -0.06 0.21 -0.75 4.49 3.91 1njuB1 SER 354 HB2 0.03 -0.14 0.22 -0.04 3.95 4.02 1njuB1 SER 354 HB3 0.02 -0.04 0.07 -0.04 3.93 3.93 1njuB1 VAL 355 H 0.02 0.05 0.13 -0.55 8.24 7.90 1njuB1 VAL 355 HA 0.01 0.01 0.58 -0.75 4.13 3.97 1njuB1 VAL 355 HB 0.02 0.01 0.10 -0.04 2.12 2.20 1njuB1 VAL 355 HG13 0.01 0.05 0.00 -0.04 0.97 1.00 1njuB1 VAL 355 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 1njuB1 ALA 356 H 0.01 0.03 0.19 -0.55 8.40 8.08 1njuB1 ALA 356 HA 0.07 0.10 0.48 -0.75 4.34 4.24 1njuB1 ALA 356 HB3 0.08 0.03 0.14 -0.04 1.41 1.62 1njuB1 LEU 357 H 0.07 0.10 0.17 -0.55 8.37 8.16 1njuB1 LEU 357 HA 0.08 0.26 0.61 -0.75 4.35 4.53 1njuB1 LEU 357 HB2 0.05 -0.18 0.03 -0.04 1.64 1.50 1njuB1 LEU 357 HB3 0.09 0.03 -0.04 -0.04 1.64 1.68 1njuB1 LEU 357 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 1njuB1 LEU 357 HD13 -0.02 -0.05 -0.20 -0.04 0.93 0.62 1njuB1 LEU 357 HD23 0.11 0.03 -0.17 -0.04 0.89 0.83 1njuB1 PRO 358 HA 0.08 0.12 0.75 -0.51 4.44 4.88 1njuB1 PRO 358 HB2 -0.02 -0.04 -0.00 -0.04 2.28 2.17 1njuB1 PRO 358 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 1njuB1 PRO 358 HG2 0.04 -0.09 0.08 -0.04 2.03 2.02 1njuB1 PRO 358 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1njuB1 PRO 358 HD2 0.10 0.30 0.39 -0.04 3.68 4.43 1njuB1 PRO 358 HD3 0.05 0.25 0.26 -0.04 3.65 4.17 1njuB1 LEU 359 H 0.01 0.65 0.10 -0.55 8.37 8.59 1njuB1 LEU 359 HA 0.00 0.38 0.81 -0.75 4.35 4.79 1njuB1 LEU 359 HB2 -0.04 -0.00 -0.43 -0.04 1.64 1.12 1njuB1 LEU 359 HB3 -0.06 -0.19 -0.28 -0.04 1.64 1.07 1njuB1 LEU 359 HG -0.09 -0.04 -0.30 -0.04 1.64 1.17 1njuB1 LEU 359 HD13 -0.05 0.06 -0.23 -0.04 0.93 0.67 1njuB1 LEU 359 HD23 -0.09 0.01 -0.33 -0.04 0.89 0.44 1njuB1 ASN 360 H -0.05 0.50 0.25 -0.55 8.53 8.69 1njuB1 ASN 360 HA -0.15 0.12 1.15 -0.75 4.76 5.13 1njuB1 ASN 360 HB2 -0.15 0.12 -0.24 -0.04 2.88 2.57 1njuB1 ASN 360 HB3 -0.17 0.01 -0.39 -0.04 2.79 2.20 1njuB1 ASN 360 HD21 -0.07 -0.10 -0.43 -0.04 7.03 6.39 1njuB1 ASN 360 HD22 -0.20 0.15 -1.00 -0.04 7.74 6.65 1njuB1 ILE 361 H -0.16 0.44 0.19 -0.55 8.25 8.18 1njuB1 ILE 361 HA -0.28 0.20 0.87 -0.75 4.18 4.23 1njuB1 ILE 361 HB -0.06 -0.06 0.14 -0.04 1.89 1.87 1njuB1 ILE 361 HG12 -0.33 0.12 0.01 -0.04 1.49 1.24 1njuB1 ILE 361 HG13 -0.13 -0.05 -0.03 -0.04 1.21 0.95 1njuB1 ILE 361 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1njuB1 ILE 361 HD13 -0.91 0.01 -0.13 -0.04 0.88 -0.18 1njuB1 ASN 362 H -0.10 0.86 0.25 -0.55 8.53 8.99 1njuB1 ASN 362 HA -0.15 0.05 0.23 -0.75 4.76 4.14 1njuB1 ASN 362 HB2 0.09 0.01 0.08 -0.04 2.88 3.02 1njuB1 ASN 362 HB3 0.06 0.02 -0.06 -0.04 2.79 2.76 1njuB1 ASN 362 HD21 0.09 0.00 0.01 -0.04 7.03 7.10 1njuB1 ASN 362 HD22 0.09 -0.02 0.04 -0.04 7.74 7.81 1njuB1 HIS 363 H -0.28 0.06 -0.45 -0.55 8.41 7.20 1njuB1 HIS 363 HA 0.14 0.01 0.01 -0.75 4.63 4.04 1njuB1 HIS 363 HB2 0.08 0.16 -0.19 -0.04 3.26 3.28 1njuB1 HIS 363 HB3 0.15 -0.02 0.06 -0.04 3.20 3.35 1njuB1 HIS 363 HD2 0.07 0.01 -0.22 -0.04 6.97 6.79 1njuB1 HIS 363 HE1 -0.02 0.27 -0.33 -0.04 7.75 7.62 1njuB1 ASP 364 H -0.02 0.60 -0.51 -0.55 8.40 7.92 1njuB1 ASP 364 HA -0.01 0.07 0.55 -0.75 4.63 4.49 1njuB1 ASP 364 HB2 -0.01 0.20 0.06 -0.04 2.71 2.93 1njuB1 ASP 364 HB3 -0.08 -0.12 0.12 -0.04 2.70 2.58 1njuB1 ASP 365 H -0.05 0.24 0.18 -0.55 8.40 8.22 1njuB1 ASP 365 HA -0.14 0.12 0.28 -0.75 4.63 4.13 1njuB1 ASP 365 HB2 -0.06 0.04 -0.01 -0.04 2.71 2.64 1njuB1 ASP 365 HB3 -0.07 0.07 0.08 -0.04 2.70 2.74 1njuB1 THR 366 H -0.10 0.03 -0.38 -0.55 8.28 7.28 1njuB1 THR 366 HA -0.14 0.25 0.69 -0.75 4.39 4.44 1njuB1 THR 366 HB -0.14 0.22 0.14 -0.04 4.32 4.50 1njuB1 THR 366 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.10 1njuB1 ALA 367 H -0.18 0.51 -0.48 -0.55 8.40 7.70 1njuB1 ALA 367 HA -0.79 0.11 0.76 -0.75 4.34 3.67 1njuB1 ALA 367 HB3 -0.13 0.01 0.10 -0.04 1.41 1.34 1njuB1 VAL 368 H -0.17 0.28 -0.32 -0.55 8.24 7.47 1njuB1 VAL 368 HA -0.10 0.07 0.59 -0.75 4.13 3.94 1njuB1 VAL 368 HB -0.04 0.12 0.03 -0.04 2.12 2.19 1njuB1 VAL 368 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.84 1njuB1 VAL 368 HG23 -0.10 0.03 -0.06 -0.04 0.95 0.78 1njuB1 VAL 369 H -0.11 0.61 0.44 -0.55 8.24 8.63 1njuB1 VAL 369 HA 0.06 0.08 0.92 -0.75 4.13 4.44 1njuB1 VAL 369 HB -0.38 -0.08 0.10 -0.04 2.12 1.72 1njuB1 VAL 369 HG13 -0.81 0.04 -0.18 -0.04 0.97 -0.02 1njuB1 VAL 369 HG23 -0.32 0.03 -0.23 -0.04 0.95 0.39 1njuB1 GLY 370 H -0.03 0.45 0.24 -0.55 8.43 8.55 1njuB1 GLY 370 HA2 0.05 0.02 0.51 -0.51 4.01 4.08 1njuB1 GLY 370 HA3 -0.04 0.27 0.63 -0.51 4.01 4.35 1njuB1 HIS 371 H -0.23 0.41 0.32 -0.55 8.41 8.37 1njuB1 HIS 371 HA 0.00 0.05 0.86 -0.75 4.63 4.79 1njuB1 HIS 371 HB2 0.02 0.15 0.01 -0.04 3.26 3.40 1njuB1 HIS 371 HB3 0.01 0.00 -0.16 -0.04 3.20 3.01 1njuB1 HIS 371 HD2 0.01 -0.08 -0.07 -0.04 6.97 6.79 1njuB1 HIS 371 HE1 0.10 0.06 -0.09 -0.04 7.75 7.78 1njuB1 VAL 372 H 0.10 0.99 0.25 -0.55 8.24 9.03 1njuB1 VAL 372 HA -0.08 -0.04 0.72 -0.75 4.13 3.98 1njuB1 VAL 372 HB 0.03 -0.00 0.11 -0.04 2.12 2.22 1njuB1 VAL 372 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 1njuB1 VAL 372 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.66 1njuB1 ALA 373 H -0.01 0.48 0.56 -0.55 8.40 8.88 1njuB1 ALA 373 HA 0.27 0.21 0.85 -0.75 4.34 4.91 1njuB1 ALA 373 HB3 0.21 -0.00 0.04 -0.04 1.41 1.61 1njuB1 ALA 374 H 0.07 0.33 0.24 -0.55 8.40 8.49 1njuB1 ALA 374 HA 0.09 0.19 0.63 -0.75 4.34 4.50 1njuB1 ALA 374 HB3 0.23 -0.00 -0.05 -0.04 1.41 1.54 1njuB1 MET 375 H 0.03 0.37 0.14 -0.55 8.47 8.46 1njuB1 MET 375 HA -0.03 0.17 0.95 -0.75 4.52 4.86 1njuB1 MET 375 HB2 -0.08 0.07 0.04 -0.04 2.15 2.14 1njuB1 MET 375 HB3 -0.17 -0.03 -0.05 -0.04 2.03 1.75 1njuB1 MET 375 HG2 -0.07 -0.06 -0.52 -0.04 2.63 1.94 1njuB1 MET 375 HG3 -0.11 0.10 -0.16 -0.04 2.56 2.34 1njuB1 MET 375 HE3 -0.91 0.01 -0.12 -0.04 2.10 1.04 1njuB1 GLN 376 H 0.06 0.81 0.33 -0.55 8.47 9.12 1njuB1 GLN 376 HA 0.05 0.19 0.86 -0.75 4.36 4.71 1njuB1 GLN 376 HB2 0.05 0.05 -0.26 -0.04 2.15 1.95 1njuB1 GLN 376 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 1njuB1 GLN 376 HG2 -0.02 -0.08 -0.13 -0.04 2.40 2.13 1njuB1 GLN 376 HG3 0.03 0.04 -0.31 -0.04 2.39 2.12 1njuB1 GLN 376 HE21 0.00 0.04 0.04 -0.04 6.97 7.01 1njuB1 GLN 376 HE22 0.00 -0.07 0.00 -0.04 7.69 7.58 1njuB1 SER 377 H 0.08 0.24 0.12 -0.55 8.46 8.36 1njuB1 SER 377 HA 0.16 0.11 1.00 -0.75 4.49 5.01 1njuB1 SER 377 HB2 0.19 -0.02 0.01 -0.04 3.95 4.09 1njuB1 SER 377 HB3 0.13 0.01 0.19 -0.04 3.93 4.22 1njuB1 VAL 378 H 0.15 0.53 0.33 -0.55 8.24 8.70 1njuB1 VAL 378 HA 0.08 0.20 0.87 -0.75 4.13 4.53 1njuB1 VAL 378 HB 0.07 -0.16 0.17 -0.04 2.12 2.16 1njuB1 VAL 378 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1njuB1 VAL 378 HG23 0.26 -0.03 -0.07 -0.04 0.95 1.07 1njuB1 ARG 379 H 0.08 0.13 0.15 -0.55 8.46 8.27 1njuB1 ARG 379 HA 0.13 0.13 0.38 -0.75 4.34 4.22 1njuB1 ARG 379 HB2 0.05 -0.00 0.15 -0.04 1.90 2.06 1njuB1 ARG 379 HB3 0.06 0.01 0.11 -0.04 1.80 1.94 1njuB1 ARG 379 HG2 0.04 0.02 0.01 -0.04 1.67 1.70 1njuB1 ARG 379 HG3 0.06 0.02 -0.11 -0.04 1.67 1.59 1njuB1 ARG 379 HD2 0.04 0.00 0.03 -0.04 3.22 3.26 1njuB1 ARG 379 HD3 0.07 0.01 0.10 -0.04 3.22 3.36 1njuB1 ASP 380 H 0.09 0.06 -0.09 -0.55 8.40 7.90 1njuB1 ASP 380 HA 0.01 0.18 0.73 -0.75 4.63 4.79 1njuB1 ASP 380 HB2 -0.27 0.02 -0.02 -0.04 2.71 2.40 1njuB1 ASP 380 HB3 -0.23 0.02 0.13 -0.04 2.70 2.57 1njuB1 GLY 381 H -0.01 0.24 -0.29 -0.55 8.43 7.83 1njuB1 GLY 381 HA2 -2.14 -0.05 0.32 -0.51 4.01 1.63 1njuB1 GLY 381 HA3 -0.50 0.31 0.80 -0.51 4.01 4.12 1njuB1 LEU 382 H -0.22 0.47 0.29 -0.55 8.37 8.37 1njuB1 LEU 382 HA 0.10 0.14 0.90 -0.75 4.35 4.74 1njuB1 LEU 382 HB2 0.17 -0.00 0.03 -0.04 1.64 1.79 1njuB1 LEU 382 HB3 0.06 -0.05 0.17 -0.04 1.64 1.78 1njuB1 LEU 382 HG -0.01 -0.04 -0.35 -0.04 1.64 1.19 1njuB1 LEU 382 HD13 0.01 0.06 -0.16 -0.04 0.93 0.79 1njuB1 LEU 382 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1njuB1 PHE 383 H 0.12 0.78 0.43 -0.55 8.34 9.11 1njuB1 PHE 383 HA -0.37 0.16 0.96 -0.75 4.62 4.63 1njuB1 PHE 383 HB2 -0.89 -0.07 -0.13 -0.04 3.15 2.02 1njuB1 PHE 383 HB3 -0.30 -0.00 0.06 -0.04 3.06 2.77 1njuB1 PHE 383 HD2 -1.07 -0.05 -0.35 -0.04 7.28 5.77 1njuB1 PHE 383 HE2 -1.41 0.02 -0.18 -0.04 7.38 5.77 1njuB1 PHE 383 HZ -0.57 0.01 -0.11 -0.04 7.32 6.61 1njuB1 CYS 384 H -1.00 0.67 0.33 -0.55 8.50 7.96 1njuB1 CYS 384 HA -0.12 0.24 1.04 -0.75 4.58 4.98 1njuB1 CYS 384 HB2 -0.15 0.09 0.08 -0.04 2.97 2.95 1njuB1 CYS 384 HB3 -0.20 -0.10 -0.17 -0.04 2.97 2.46 1njuB1 LEU 385 H -0.07 0.70 0.35 -0.55 8.37 8.80 1njuB1 LEU 385 HA -0.20 0.31 1.10 -0.75 4.35 4.81 1njuB1 LEU 385 HB2 0.12 -0.06 -0.15 -0.04 1.64 1.51 1njuB1 LEU 385 HB3 0.06 -0.05 0.12 -0.04 1.64 1.73 1njuB1 LEU 385 HG -0.26 -0.05 -0.08 -0.04 1.64 1.20 1njuB1 LEU 385 HD13 -0.19 0.03 -0.14 -0.04 0.93 0.59 1njuB1 LEU 385 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 1njuB1 GLY 386 H -0.11 0.82 0.39 -0.55 8.43 8.98 1njuB1 GLY 386 HA2 -0.12 -0.05 1.17 -0.51 4.01 4.50 1njuB1 GLY 386 HA3 -0.12 0.03 0.36 -0.51 4.01 3.77 1njuB1 CYS 387 H -0.34 0.60 0.30 -0.55 8.50 8.52 1njuB1 CYS 387 HA -0.21 0.20 1.07 -0.75 4.58 4.89 1njuB1 CYS 387 HB2 -0.30 0.04 -0.14 -0.04 2.97 2.53 1njuB1 CYS 387 HB3 -0.42 0.03 -0.07 -0.04 2.97 2.47 1njuB1 VAL 388 H -0.12 0.68 0.27 -0.55 8.24 8.53 1njuB1 VAL 388 HA -0.05 0.03 0.50 -0.75 4.13 3.86 1njuB1 VAL 388 HB 0.02 -0.01 0.18 -0.04 2.12 2.26 1njuB1 VAL 388 HG13 0.16 -0.02 -0.10 -0.04 0.97 0.98 1njuB1 VAL 388 HG23 0.10 0.01 -0.10 -0.04 0.95 0.91 1njuB1 THR 389 H -0.00 0.40 0.58 -0.55 8.28 8.70 1njuB1 THR 389 HA -0.03 0.21 0.98 -0.75 4.39 4.80 1njuB1 THR 389 HB 0.02 -0.01 0.09 -0.04 4.32 4.39 1njuB1 THR 389 HG23 0.02 0.09 -0.18 -0.04 1.22 1.10 1njuB1 SER 390 H 0.03 0.50 0.29 -0.55 8.46 8.74 1njuB1 SER 390 HA 0.04 0.14 0.51 -0.75 4.49 4.43 1njuB1 SER 390 HB2 0.10 0.11 0.20 -0.04 3.95 4.33 1njuB1 SER 390 HB3 0.06 0.05 0.31 -0.04 3.93 4.31 1njuB1 PRO 391 HA -0.04 0.19 0.51 -0.51 4.44 4.59 1njuB1 PRO 391 HB2 -0.01 -0.04 0.09 -0.04 2.28 2.28 1njuB1 PRO 391 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1njuB1 PRO 391 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1njuB1 PRO 391 HG3 -0.01 0.20 0.14 -0.04 2.03 2.32 1njuB1 PRO 391 HD2 0.02 -0.02 0.29 -0.04 3.68 3.93 1njuB1 PRO 391 HD3 0.02 0.40 0.37 -0.04 3.65 4.39 1njuB1 ARG 392 H -0.01 0.15 -0.08 -0.55 8.46 7.98 1njuB1 ARG 392 HA -0.06 0.11 0.46 -0.75 4.34 4.09 1njuB1 ARG 392 HB2 0.06 0.01 0.16 -0.04 1.90 2.09 1njuB1 ARG 392 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 1njuB1 ARG 392 HG2 0.02 -0.05 0.08 -0.04 1.67 1.68 1njuB1 ARG 392 HG3 0.04 0.02 0.06 -0.04 1.67 1.75 1njuB1 ARG 392 HD2 0.22 0.01 0.03 -0.04 3.22 3.44 1njuB1 ARG 392 HD3 0.10 -0.02 0.05 -0.04 3.22 3.31 1njuB1 PHE 393 H -0.17 0.10 -0.22 -0.55 8.34 7.49 1njuB1 PHE 393 HA -0.77 0.02 0.35 -0.75 4.62 3.47 1njuB1 PHE 393 HB2 -1.06 -0.01 0.02 -0.04 3.15 2.06 1njuB1 PHE 393 HB3 -0.31 0.14 0.08 -0.04 3.06 2.92 1njuB1 PHE 393 HD2 -0.36 0.02 -0.12 -0.04 7.28 6.78 1njuB1 PHE 393 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 1njuB1 PHE 393 HZ -0.04 0.03 -0.10 -0.04 7.32 7.16 1njuB1 LEU 394 H -0.10 0.54 -0.25 -0.55 8.37 8.02 1njuB1 LEU 394 HA -0.33 0.01 0.38 -0.75 4.35 3.65 1njuB1 LEU 394 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 1njuB1 LEU 394 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 1njuB1 LEU 394 HG 0.03 -0.06 -0.13 -0.04 1.64 1.45 1njuB1 LEU 394 HD13 -0.03 0.06 -0.45 -0.04 0.93 0.47 1njuB1 LEU 394 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.67 1njuB1 GLU 395 H -0.16 0.71 -0.15 -0.55 8.60 8.45 1njuB1 GLU 395 HA -0.14 0.03 0.40 -0.75 4.29 3.82 1njuB1 GLU 395 HB2 -0.09 0.06 0.14 -0.04 2.09 2.16 1njuB1 GLU 395 HB3 -0.12 0.05 0.18 -0.04 1.99 2.07 1njuB1 GLU 395 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.19 1njuB1 GLU 395 HG3 -0.11 -0.04 -0.27 -0.04 2.34 1.88 1njuB1 ILE 396 H -0.26 0.52 -0.27 -0.55 8.25 7.68 1njuB1 ILE 396 HA -0.20 -0.02 0.40 -0.75 4.18 3.60 1njuB1 ILE 396 HB -0.38 0.18 0.14 -0.04 1.89 1.78 1njuB1 ILE 396 HG12 -0.11 -0.11 0.04 -0.04 1.49 1.27 1njuB1 ILE 396 HG13 -0.18 0.42 0.15 -0.04 1.21 1.56 1njuB1 ILE 396 HG23 -0.15 -0.04 -0.14 -0.04 0.93 0.57 1njuB1 ILE 396 HD13 -0.06 -0.06 -0.13 -0.04 0.88 0.59 1njuB1 VAL 397 H -0.53 0.64 -0.12 -0.55 8.24 7.69 1njuB1 VAL 397 HA -0.60 -0.05 0.32 -0.75 4.13 3.05 1njuB1 VAL 397 HB -0.42 0.13 0.14 -0.04 2.12 1.93 1njuB1 VAL 397 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 1njuB1 VAL 397 HG23 -0.85 0.06 -0.03 -0.04 0.95 0.09 1njuB1 ARG 398 H -0.28 0.90 -0.14 -0.55 8.46 8.38 1njuB1 ARG 398 HA -0.21 -0.09 0.28 -0.75 4.34 3.57 1njuB1 ARG 398 HB2 -0.17 0.20 0.10 -0.04 1.90 1.98 1njuB1 ARG 398 HB3 -0.16 0.05 0.08 -0.04 1.80 1.73 1njuB1 ARG 398 HG2 -0.13 -0.11 -0.00 -0.04 1.67 1.39 1njuB1 ARG 398 HG3 -0.11 0.02 -0.10 -0.04 1.67 1.44 1njuB1 ARG 398 HD2 -0.11 -0.02 -0.18 -0.04 3.22 2.87 1njuB1 ARG 398 HD3 -0.09 -0.07 -0.03 -0.04 3.22 2.99 1njuB1 ARG 399 H -0.23 0.56 -0.23 -0.55 8.46 8.00 1njuB1 ARG 399 HA -0.16 -0.00 0.43 -0.75 4.34 3.86 1njuB1 ARG 399 HB2 -0.18 0.11 0.18 -0.04 1.90 1.97 1njuB1 ARG 399 HB3 -0.14 -0.07 -0.01 -0.04 1.80 1.54 1njuB1 ARG 399 HG2 -0.10 -0.05 0.01 -0.04 1.67 1.49 1njuB1 ARG 399 HG3 -0.13 0.01 0.03 -0.04 1.67 1.54 1njuB1 ARG 399 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.03 1njuB1 ARG 399 HD3 -0.12 0.04 -0.05 -0.04 3.22 3.05 1njuB1 ALA 400 H -0.39 0.66 0.02 -0.55 8.40 8.15 1njuB1 ALA 400 HA -0.24 -0.01 0.34 -0.75 4.34 3.68 1njuB1 ALA 400 HB3 -0.65 -0.01 0.04 -0.04 1.41 0.75 1njuB1 SER 401 H -0.60 0.73 -0.29 -0.55 8.46 7.76 1njuB1 SER 401 HA -0.15 -0.04 0.27 -0.75 4.49 3.82 1njuB1 SER 401 HB2 -0.07 -0.11 -0.10 -0.04 3.95 3.63 1njuB1 SER 401 HB3 -0.26 0.03 -0.09 -0.04 3.93 3.57 1njuB1 GLU 402 H -0.17 0.42 -0.24 -0.55 8.60 8.06 1njuB1 GLU 402 HA -0.06 -0.02 0.36 -0.75 4.29 3.82 1njuB1 GLU 402 HB2 -0.10 0.21 0.12 -0.04 2.09 2.28 1njuB1 GLU 402 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1njuB1 GLU 402 HG2 -0.10 0.17 0.07 -0.04 2.34 2.43 1njuB1 GLU 402 HG3 -0.08 -0.06 0.02 -0.04 2.34 2.19 1njuB1 LYS 403 H -0.10 0.52 -0.65 -0.55 8.42 7.64 1njuB1 LYS 403 HA -0.03 0.15 0.85 -0.75 4.32 4.54 1njuB1 LYS 403 HB2 -0.06 0.10 0.11 -0.04 1.87 1.98 1njuB1 LYS 403 HB3 -0.03 -0.09 0.20 -0.04 1.79 1.83 1njuB1 LYS 403 HG2 -0.06 0.01 -0.22 -0.04 1.46 1.15 1njuB1 LYS 403 HG3 -0.05 -0.06 -0.03 -0.04 1.46 1.27 1njuB1 LYS 403 HD2 -0.03 0.14 -0.06 -0.04 1.69 1.70 1njuB1 LYS 403 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.50 1njuB1 LYS 403 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 1njuB1 LYS 403 HE3 -0.02 -0.00 0.06 -0.04 2.99 2.98 1njuB1 SER 404 H -0.00 0.49 -0.22 -0.55 8.46 8.19 1njuB1 SER 404 HA 0.04 0.16 1.02 -0.75 4.49 4.96 1njuB1 SER 404 HB2 0.19 0.10 0.00 -0.04 3.95 4.20 1njuB1 SER 404 HB3 0.10 0.18 0.21 -0.04 3.93 4.38 1njuB1 GLU 405 H 0.01 0.23 0.11 -0.55 8.60 8.40 1njuB1 GLU 405 HA 0.01 0.11 0.37 -0.75 4.29 4.02 1njuB1 GLU 405 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 1njuB1 GLU 405 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 1njuB1 GLU 405 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1njuB1 GLU 405 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1njuB1 LEU 406 H 0.01 0.03 -0.23 -0.55 8.37 7.64 1njuB1 LEU 406 HA 0.01 0.12 0.35 -0.75 4.35 4.07 1njuB1 LEU 406 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 1njuB1 LEU 406 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1njuB1 LEU 406 HG 0.01 0.08 -0.21 -0.04 1.64 1.47 1njuB1 LEU 406 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1njuB1 LEU 406 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1njuB1 VAL 407 H 0.04 0.03 -0.25 -0.55 8.24 7.51 1njuB1 VAL 407 HA 0.04 0.09 0.33 -0.75 4.13 3.84 1njuB1 VAL 407 HB 0.04 0.20 0.16 -0.04 2.12 2.48 1njuB1 VAL 407 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1njuB1 VAL 407 HG23 0.14 -0.03 -0.05 -0.04 0.95 0.96 1njuB1 SER 408 H 0.02 0.51 -0.14 -0.55 8.46 8.30 1njuB1 SER 408 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 1njuB1 SER 408 HB2 0.00 0.09 0.12 -0.04 3.95 4.12 1njuB1 SER 408 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1njuB1 ARG 409 H 0.01 0.34 -0.37 -0.55 8.46 7.89 1njuB1 ARG 409 HA 0.01 -0.05 0.39 -0.75 4.34 3.93 1njuB1 ARG 409 HB2 0.01 0.18 0.11 -0.04 1.90 2.16 1njuB1 ARG 409 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 1njuB1 ARG 409 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 1njuB1 ARG 409 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 1njuB1 ARG 409 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 1njuB1 ARG 409 HD3 0.00 -0.09 -0.01 -0.04 3.22 3.09 1njuB1 GLY 410 H 0.03 0.38 -0.69 -0.55 8.43 7.60 1njuB1 GLY 410 HA2 0.05 -0.08 0.31 -0.51 4.01 3.77 1njuB1 GLY 410 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 1njuB1 PRO 411 HA 0.07 0.10 0.50 -0.51 4.44 4.60 1njuB1 PRO 411 HB2 -0.04 -0.02 -0.09 -0.04 2.28 2.09 1njuB1 PRO 411 HB3 0.27 -0.08 -0.05 -0.04 2.02 2.11 1njuB1 PRO 411 HG2 0.04 0.30 -0.26 -0.04 2.03 2.07 1njuB1 PRO 411 HG3 0.14 0.00 -0.78 -0.04 2.03 1.34 1njuB1 PRO 411 HD2 0.05 0.14 0.13 -0.04 3.68 3.96 1njuB1 PRO 411 HD3 0.10 -0.10 0.11 -0.04 3.65 3.72 1njuB1 VAL 412 H -0.02 0.09 0.09 -0.55 8.24 7.85 1njuB1 VAL 412 HA -0.00 0.16 0.45 -0.75 4.13 3.98 1njuB1 VAL 412 HB -0.02 -0.07 0.09 -0.04 2.12 2.08 1njuB1 VAL 412 HG13 -0.00 0.02 0.06 -0.04 0.97 1.01 1njuB1 VAL 412 HG23 -0.04 -0.01 0.10 -0.04 0.95 0.95 1njuB1 SER 413 H -0.01 0.08 0.13 -0.55 8.46 8.11 1njuB1 SER 413 HA -0.00 0.02 0.38 -0.75 4.49 4.13 1njuB1 SER 413 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1njuB1 SER 413 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 1njuB1 PRO 414 HA 0.00 0.29 1.02 -0.51 4.44 5.24 1njuB1 PRO 414 HB2 0.01 -0.03 0.12 -0.04 2.28 2.35 1njuB1 PRO 414 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.94 1njuB1 PRO 414 HG2 0.02 0.03 -0.15 -0.04 2.03 1.88 1njuB1 PRO 414 HG3 0.02 -0.01 -0.01 -0.04 2.03 1.99 1njuB1 PRO 414 HD2 -0.00 0.07 0.02 -0.04 3.68 3.73 1njuB1 PRO 414 HD3 0.00 0.03 0.09 -0.04 3.65 3.72 1njuB1 LEU 415 H -0.03 0.43 -0.07 -0.55 8.37 8.16 1njuB1 LEU 415 HA -0.04 -0.01 0.57 -0.75 4.35 4.13 1njuB1 LEU 415 HB2 -0.15 0.08 -0.05 -0.04 1.64 1.47 1njuB1 LEU 415 HB3 -0.29 0.03 -0.08 -0.04 1.64 1.26 1njuB1 LEU 415 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 1njuB1 LEU 415 HD13 -0.42 0.01 -0.25 -0.04 0.93 0.23 1njuB1 LEU 415 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1njuB1 GLN 416 H 0.00 0.02 0.13 -0.55 8.47 8.07 1njuB1 GLN 416 HA 0.02 0.19 0.61 -0.75 4.36 4.43 1njuB1 GLN 416 HB2 0.01 0.05 0.09 -0.04 2.15 2.25 1njuB1 GLN 416 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1njuB1 GLN 416 HG2 -0.00 -0.09 0.11 -0.04 2.40 2.38 1njuB1 GLN 416 HG3 0.01 0.09 -0.08 -0.04 2.39 2.37 1njuB1 GLN 416 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 1njuB1 GLN 416 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.60 1njuB1 PRO 417 HA 0.10 0.06 0.41 -0.51 4.44 4.51 1njuB1 PRO 417 HB2 0.01 -0.07 0.04 -0.04 2.28 2.22 1njuB1 PRO 417 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 1njuB1 PRO 417 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1njuB1 PRO 417 HG3 0.03 0.16 0.09 -0.04 2.03 2.27 1njuB1 PRO 417 HD2 0.01 0.01 0.20 -0.04 3.68 3.87 1njuB1 PRO 417 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1njuB1 ASP 418 H 0.02 0.19 -0.04 -0.55 8.40 8.01 1njuB1 ASP 418 HA -0.08 0.09 0.51 -0.75 4.63 4.40 1njuB1 ASP 418 HB2 -0.15 0.25 -0.22 -0.04 2.71 2.55 1njuB1 ASP 418 HB3 -0.53 -0.04 0.12 -0.04 2.70 2.21 1njuB1 LYS 419 H -0.06 0.22 0.01 -0.55 8.42 8.04 1njuB1 LYS 419 HA -0.02 0.10 0.32 -0.75 4.32 3.97 1njuB1 LYS 419 HB2 -0.08 -0.04 0.08 -0.04 1.87 1.78 1njuB1 LYS 419 HB3 -0.07 0.05 -0.08 -0.04 1.79 1.66 1njuB1 LYS 419 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.35 1njuB1 LYS 419 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 1njuB1 LYS 419 HD2 -0.03 0.05 -0.17 -0.04 1.69 1.49 1njuB1 LYS 419 HD3 -0.01 0.04 -0.12 -0.04 1.68 1.54 1njuB1 LYS 419 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1njuB1 LYS 419 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1njuB1 VAL 420 H -0.10 0.14 -0.10 -0.55 8.24 7.63 1njuB1 VAL 420 HA -0.10 0.06 0.33 -0.75 4.13 3.67 1njuB1 VAL 420 HB -0.11 0.00 0.10 -0.04 2.12 2.07 1njuB1 VAL 420 HG13 -0.12 0.02 -0.18 -0.04 0.97 0.66 1njuB1 VAL 420 HG23 -0.13 0.07 -0.02 -0.04 0.95 0.82 1njuB1 VAL 421 H -0.16 0.11 -0.20 -0.55 8.24 7.44 1njuB1 VAL 421 HA -0.15 0.04 0.34 -0.75 4.13 3.60 1njuB1 VAL 421 HB -0.45 0.06 0.07 -0.04 2.12 1.76 1njuB1 VAL 421 HG13 -0.44 -0.00 -0.27 -0.04 0.97 0.21 1njuB1 VAL 421 HG23 -0.14 -0.01 -0.10 -0.04 0.95 0.66 1njuB1 GLU 422 H -0.15 0.78 -0.08 -0.55 8.60 8.60 1njuB1 GLU 422 HA 0.02 0.09 0.34 -0.75 4.29 3.98 1njuB1 GLU 422 HB2 0.01 0.01 0.02 -0.04 2.09 2.08 1njuB1 GLU 422 HB3 0.05 0.02 -0.06 -0.04 1.99 1.97 1njuB1 GLU 422 HG2 0.19 0.02 -0.03 -0.04 2.34 2.48 1njuB1 GLU 422 HG3 -0.08 0.18 -0.04 -0.04 2.34 2.36 1njuB1 PHE 423 H 0.07 0.57 -0.27 -0.55 8.34 8.16 1njuB1 PHE 423 HA -0.08 -0.00 0.43 -0.75 4.62 4.22 1njuB1 PHE 423 HB2 -0.10 0.06 0.10 -0.04 3.15 3.17 1njuB1 PHE 423 HB3 -0.14 0.11 0.14 -0.04 3.06 3.13 1njuB1 PHE 423 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.03 1njuB1 PHE 423 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.15 1njuB1 PHE 423 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.10 1njuB1 LEU 424 H -0.05 0.57 -0.07 -0.55 8.37 8.28 1njuB1 LEU 424 HA -0.04 -0.06 0.36 -0.75 4.35 3.85 1njuB1 LEU 424 HB2 -0.63 0.13 0.05 -0.04 1.64 1.15 1njuB1 LEU 424 HB3 -0.92 -0.02 -0.07 -0.04 1.64 0.59 1njuB1 LEU 424 HG -0.06 0.20 0.00 -0.04 1.64 1.74 1njuB1 LEU 424 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1njuB1 LEU 424 HD23 0.23 -0.03 -0.09 -0.04 0.89 0.96 1njuB1 SER 425 H -0.17 0.55 -0.35 -0.55 8.46 7.94 1njuB1 SER 425 HA 0.24 0.05 0.22 -0.75 4.49 4.24 1njuB1 SER 425 HB2 0.06 0.12 0.08 -0.04 3.95 4.17 1njuB1 SER 425 HB3 0.11 0.11 -0.13 -0.04 3.93 3.98 1njuB1 GLY 426 H -0.16 0.31 -0.48 -0.55 8.43 7.55 1njuB1 GLY 426 HA2 -0.07 0.01 0.54 -0.51 4.01 3.98 1njuB1 GLY 426 HA3 -0.17 -0.00 0.25 -0.51 4.01 3.58 1njuB1 SER 427 H -0.50 0.57 0.04 -0.55 8.46 8.01 1njuB1 SER 427 HA -0.44 0.04 0.45 -0.75 4.49 3.79 1njuB1 SER 427 HB2 -0.99 0.01 0.04 -0.04 3.95 2.98 1njuB1 SER 427 HB3 -1.25 -0.08 -0.07 -0.04 3.93 2.49 1njuB1 TYR 428 H -0.17 0.56 -0.17 -0.55 8.29 7.96 1njuB1 TYR 428 HA 0.04 0.17 0.53 -0.75 4.56 4.54 1njuB1 TYR 428 HB2 0.18 0.06 0.09 -0.04 3.06 3.35 1njuB1 TYR 428 HB3 0.11 -0.13 -0.09 -0.04 2.98 2.82 1njuB1 TYR 428 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 1njuB1 TYR 428 HE2 0.15 -0.02 -0.13 -0.04 6.85 6.82 1njuB1 ALA 429 H 0.04 0.27 -0.20 -0.55 8.40 7.96 1njuB1 ALA 429 HA 0.18 0.17 0.51 -0.75 4.34 4.45 1njuB1 ALA 429 HB3 0.05 0.04 0.14 -0.04 1.41 1.59 1njuB1 GLY 430 H 0.13 0.56 -0.33 -0.55 8.43 8.24 1njuB1 GLY 430 HA2 0.07 0.22 1.02 -0.51 4.01 4.82 1njuB1 GLY 430 HA3 0.07 -0.19 0.08 -0.51 4.01 3.46 1njuB1 LEU 431 H 0.05 0.71 0.27 -0.55 8.37 8.85 1njuB1 LEU 431 HA 0.01 0.23 0.86 -0.75 4.35 4.70 1njuB1 LEU 431 HB2 -0.01 0.12 -0.06 -0.04 1.64 1.64 1njuB1 LEU 431 HB3 -0.04 -0.12 -0.15 -0.04 1.64 1.30 1njuB1 LEU 431 HG -0.04 0.07 -0.48 -0.04 1.64 1.15 1njuB1 LEU 431 HD13 -0.18 -0.02 -0.47 -0.04 0.93 0.23 1njuB1 LEU 431 HD23 -0.09 0.01 -0.31 -0.04 0.89 0.45 1njuB1 SER 432 H 0.01 0.40 0.16 -0.55 8.46 8.48 1njuB1 SER 432 HA 0.09 0.09 0.91 -0.75 4.49 4.82 1njuB1 SER 432 HB2 0.10 -0.03 -0.14 -0.04 3.95 3.83 1njuB1 SER 432 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1njuB1 LEU 433 H 0.09 0.17 0.14 -0.55 8.37 8.21 1njuB1 LEU 433 HA 0.05 0.13 0.57 -0.75 4.35 4.35 1njuB1 LEU 433 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 1njuB1 LEU 433 HB3 0.11 0.01 0.05 -0.04 1.64 1.77 1njuB1 LEU 433 HG 0.16 -0.03 -0.32 -0.04 1.64 1.42 1njuB1 LEU 433 HD13 0.12 0.03 -0.01 -0.04 0.93 1.02 1njuB1 LEU 433 HD23 0.32 -0.00 -0.11 -0.04 0.89 1.05 1njuB1 SER 434 H -0.04 0.42 0.23 -0.55 8.46 8.52 1njuB1 SER 434 HA -0.14 0.14 0.79 -0.75 4.49 4.52 1njuB1 SER 434 HB2 -0.67 0.03 -0.09 -0.04 3.95 3.17 1njuB1 SER 434 HB3 -0.63 -0.23 0.26 -0.04 3.93 3.29 1njuB1 SER 435 H -0.01 0.23 0.08 -0.55 8.46 8.22 1njuB1 SER 435 HA -0.09 0.36 1.09 -0.75 4.49 5.09 1njuB1 SER 435 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 1njuB1 SER 435 HB3 0.23 -0.07 -0.12 -0.04 3.93 3.93 1njuB1 ARG 436 H -0.44 0.34 0.25 -0.55 8.46 8.05 1njuB1 ARG 436 HA -0.10 0.01 0.50 -0.75 4.34 3.99 1njuB1 ARG 436 HB2 -0.27 0.04 0.08 -0.04 1.90 1.71 1njuB1 ARG 436 HB3 -0.59 -0.03 0.12 -0.04 1.80 1.26 1njuB1 ARG 436 HG2 -0.01 0.17 -0.27 -0.04 1.67 1.51 1njuB1 ARG 436 HG3 -0.09 -0.06 -0.01 -0.04 1.67 1.47 1njuB1 ARG 436 HD2 0.04 -0.01 -0.16 -0.04 3.22 3.05 1njuB1 ARG 436 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 1njuB1 ARG 437 H -0.00 0.07 0.13 -0.55 8.46 8.11 1njuB1 ARG 437 HA 0.08 0.03 0.37 -0.75 4.34 4.07 1njuB1 ARG 437 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 1njuB1 ARG 437 HB3 0.04 0.01 0.05 -0.04 1.80 1.85 1njuB1 ARG 437 HG2 0.04 -0.03 -0.26 -0.04 1.67 1.39 1njuB1 ARG 437 HG3 0.04 -0.00 0.02 -0.04 1.67 1.68 1njuB1 ARG 437 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 1njuB1 ARG 437 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1njuB1 CYS 438 H 0.13 0.14 0.18 -0.55 8.50 8.40 1njuB1 CYS 438 HA 0.23 0.15 0.55 -0.75 4.58 4.75 1njuB1 CYS 438 HB2 0.13 0.16 0.16 -0.04 2.97 3.37 1njuB1 CYS 438 HB3 0.05 -0.10 0.25 -0.04 2.97 3.14 1njuB1 ASP 439 H 0.04 0.16 0.08 -0.55 8.40 8.14 1njuB1 ASP 439 HA 0.02 0.02 0.26 -0.75 4.63 4.17 1njuB1 ASP 439 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1njuB1 ASP 439 HB3 0.03 -0.06 -0.09 -0.04 2.70 2.54 1njuB1 ASP 440 H 0.01 -0.02 -0.95 -0.55 8.40 6.90 1njuB1 ASP 440 HA -0.02 -0.05 0.26 -0.75 4.63 4.06 1njuB1 ASP 440 HB2 -0.01 0.18 0.20 -0.04 2.71 3.04 1njuB1 ASP 440 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 1njuB1 VAL 441 H 0.02 0.09 -0.11 -0.55 8.24 7.69 1njuB1 VAL 441 HA 0.00 0.15 0.61 -0.75 4.13 4.14 1njuB1 VAL 441 HB 0.02 -0.04 0.12 -0.04 2.12 2.17 1njuB1 VAL 441 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 1njuB1 VAL 441 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1njuB1 GLU 442 H 0.03 0.20 0.05 -0.55 8.60 8.34 1njuB1 GLU 442 HA 0.02 0.11 0.55 -0.75 4.29 4.22 1njuB1 GLU 442 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1njuB1 GLU 442 HB3 0.04 0.04 0.21 -0.04 1.99 2.23 1njuB1 GLU 442 HG2 0.05 0.01 0.03 -0.04 2.34 2.38 1njuB1 GLU 442 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1njuB1 GLN 443 H 0.01 0.45 -0.03 -0.55 8.47 8.36 1njuB1 GLN 443 HA 0.15 0.02 0.05 -0.75 4.36 3.83 1njuB1 GLN 443 HB2 -0.09 0.02 0.03 -0.04 2.15 2.08 1njuB1 GLN 443 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 1njuB1 GLN 443 HG2 -0.12 -0.06 -0.01 -0.04 2.40 2.17 1njuB1 GLN 443 HG3 -0.06 0.11 0.04 -0.04 2.39 2.44 1njuB1 GLN 443 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.77 1njuB1 GLN 443 HE22 -0.08 0.06 0.00 -0.04 7.69 7.62 1njuB1 THR 452 HA -0.07 -0.08 0.17 -0.75 4.39 3.65 1njuB1 THR 452 HB -0.12 0.02 -0.53 -0.04 4.32 3.66 1njuB1 THR 452 HG23 -0.13 -0.02 -0.18 -0.04 1.22 0.84 1njuB1 THR 453 H -0.13 0.11 -0.03 -0.55 8.28 7.67 1njuB1 THR 453 HA -0.14 0.21 0.84 -0.75 4.39 4.55 1njuB1 THR 453 HB -0.04 0.09 0.06 -0.04 4.32 4.39 1njuB1 THR 453 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1njuB1 PRO 454 HA -0.69 0.00 0.42 -0.51 4.44 3.66 1njuB1 PRO 454 HB2 -2.08 0.00 -0.01 -0.04 2.28 0.15 1njuB1 PRO 454 HB3 -2.83 0.01 0.07 -0.04 2.02 -0.77 1njuB1 PRO 454 HG2 -1.38 0.05 0.11 -0.04 2.03 0.77 1njuB1 PRO 454 HG3 -0.95 0.07 0.03 -0.04 2.03 1.13 1njuB1 PRO 454 HD2 -0.46 0.10 0.19 -0.04 3.68 3.47 1njuB1 PRO 454 HD3 -0.34 0.36 0.04 -0.04 3.65 3.67 1njuB1 PHE 455 H -0.31 0.18 -0.17 -0.55 8.34 7.49 1njuB1 PHE 455 HA -0.09 0.06 0.76 -0.75 4.62 4.60 1njuB1 PHE 455 HB2 -0.02 0.07 0.09 -0.04 3.15 3.25 1njuB1 PHE 455 HB3 0.00 -0.01 -0.07 -0.04 3.06 2.94 1njuB1 PHE 455 HD2 0.07 0.06 -0.08 -0.04 7.28 7.29 1njuB1 PHE 455 HE2 0.28 0.02 -0.26 -0.04 7.38 7.37 1njuB1 PHE 455 HZ 0.34 -0.03 -0.07 -0.04 7.32 7.52 1njuB1 LYS 456 H -0.00 0.59 0.38 -0.55 8.42 8.84 1njuB1 LYS 456 HA 0.04 0.12 0.56 -0.75 4.32 4.28 1njuB1 LYS 456 HB2 -0.04 -0.01 -0.03 -0.04 1.87 1.75 1njuB1 LYS 456 HB3 -0.07 -0.08 0.09 -0.04 1.79 1.68 1njuB1 LYS 456 HG2 0.24 -0.01 -0.13 -0.04 1.46 1.52 1njuB1 LYS 456 HG3 0.05 0.02 -0.00 -0.04 1.46 1.49 1njuB1 LYS 456 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 1njuB1 LYS 456 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.57 1njuB1 LYS 456 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1njuB1 LYS 456 HE3 0.38 -0.01 -0.09 -0.04 2.99 3.23 1njuB1 HIS 457 H -0.13 0.29 0.27 -0.55 8.41 8.29 1njuB1 HIS 457 HA 0.05 0.09 0.32 -0.75 4.63 4.34 1njuB1 HIS 457 HB2 0.03 0.27 0.14 -0.04 3.26 3.66 1njuB1 HIS 457 HB3 0.04 0.18 -0.06 -0.04 3.20 3.32 1njuB1 HIS 457 HD2 0.07 -0.02 -0.66 -0.04 6.97 6.31 1njuB1 HIS 457 HE1 0.07 0.02 -0.11 -0.04 7.75 7.68 1njuB1 VAL 458 H 0.17 0.61 0.19 -0.55 8.24 8.66 1njuB1 VAL 458 HA 0.04 0.18 0.91 -0.75 4.13 4.51 1njuB1 VAL 458 HB 0.00 -0.00 -0.07 -0.04 2.12 2.00 1njuB1 VAL 458 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.57 1njuB1 VAL 458 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.62 1njuB1 ALA 459 H 0.02 0.57 0.16 -0.55 8.40 8.61 1njuB1 ALA 459 HA -0.05 0.22 1.08 -0.75 4.34 4.83 1njuB1 ALA 459 HB3 -0.39 -0.01 -0.10 -0.04 1.41 0.86 1njuB1 LEU 460 H -0.13 0.67 0.35 -0.55 8.37 8.71 1njuB1 LEU 460 HA 0.03 0.26 0.64 -0.75 4.35 4.53 1njuB1 LEU 460 HB2 -0.33 -0.11 0.11 -0.04 1.64 1.27 1njuB1 LEU 460 HB3 0.05 0.11 0.02 -0.04 1.64 1.78 1njuB1 LEU 460 HG -0.09 -0.02 -0.08 -0.04 1.64 1.40 1njuB1 LEU 460 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1njuB1 LEU 460 HD23 0.06 0.02 -0.18 -0.04 0.89 0.76 1njuB1 CYS 461 H 0.14 0.77 0.22 -0.55 8.50 9.09 1njuB1 CYS 461 HA 0.27 0.09 0.71 -0.75 4.58 4.90 1njuB1 CYS 461 HB2 0.08 -0.04 0.03 -0.04 2.97 3.00 1njuB1 CYS 461 HB3 0.01 -0.02 -0.31 -0.04 2.97 2.60 1njuB1 SER 462 H 0.10 0.13 0.16 -0.55 8.46 8.30 1njuB1 SER 462 HA -0.03 0.38 0.61 -0.75 4.49 4.70 1njuB1 SER 462 HB2 0.02 -0.06 0.16 -0.04 3.95 4.03 1njuB1 SER 462 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1njuB1 VAL 463 H 0.06 0.17 -0.27 -0.55 8.24 7.65 1njuB1 VAL 463 HA 0.05 0.05 0.29 -0.75 4.13 3.77 1njuB1 VAL 463 HB 0.03 0.19 -0.08 -0.04 2.12 2.22 1njuB1 VAL 463 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 1njuB1 VAL 463 HG23 0.04 0.04 -0.08 -0.04 0.95 0.90 1njuB1 GLY 464 H 0.06 0.12 -0.02 -0.55 8.43 8.05 1njuB1 GLY 464 HA2 0.07 0.11 0.59 -0.51 4.01 4.27 1njuB1 GLY 464 HA3 0.07 0.20 0.29 -0.51 4.01 4.06 1njuB1 ARG 465 H 0.07 0.15 0.16 -0.55 8.46 8.29 1njuB1 ARG 465 HA 0.04 0.12 0.49 -0.75 4.34 4.24 1njuB1 ARG 465 HB2 0.06 0.01 0.12 -0.04 1.90 2.05 1njuB1 ARG 465 HB3 0.04 -0.04 0.05 -0.04 1.80 1.81 1njuB1 ARG 465 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 1njuB1 ARG 465 HG3 0.08 0.01 0.02 -0.04 1.67 1.74 1njuB1 ARG 465 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1njuB1 ARG 465 HD3 0.05 0.04 0.00 -0.04 3.22 3.27 1njuB1 ARG 466 H 0.06 0.09 -0.04 -0.55 8.46 8.01 1njuB1 ARG 466 HA 0.04 0.09 0.79 -0.75 4.34 4.50 1njuB1 ARG 466 HB2 0.06 0.06 0.10 -0.04 1.90 2.09 1njuB1 ARG 466 HB3 0.05 0.02 0.03 -0.04 1.80 1.87 1njuB1 ARG 466 HG2 0.05 -0.02 0.00 -0.04 1.67 1.67 1njuB1 ARG 466 HG3 0.07 -0.09 0.06 -0.04 1.67 1.67 1njuB1 ARG 466 HD2 0.08 0.23 0.19 -0.04 3.22 3.68 1njuB1 ARG 466 HD3 0.07 -0.04 0.11 -0.04 3.22 3.32 1njuB1 ARG 467 H 0.04 0.13 0.10 -0.55 8.46 8.17 1njuB1 ARG 467 HA 0.09 0.05 0.40 -0.75 4.34 4.12 1njuB1 ARG 467 HB2 0.09 0.01 0.06 -0.04 1.90 2.01 1njuB1 ARG 467 HB3 0.25 0.01 -0.00 -0.04 1.80 2.02 1njuB1 ARG 467 HG2 -0.03 0.02 0.01 -0.04 1.67 1.63 1njuB1 ARG 467 HG3 -0.14 0.03 0.01 -0.04 1.67 1.52 1njuB1 ARG 467 HD2 -0.20 0.02 -0.01 -0.04 3.22 2.99 1njuB1 ARG 467 HD3 -0.31 -0.01 0.01 -0.04 3.22 2.87 1njuB1 GLY 468 H 0.14 0.12 0.17 -0.55 8.43 8.31 1njuB1 GLY 468 HA2 0.08 0.06 0.39 -0.51 4.01 4.03 1njuB1 GLY 468 HA3 0.03 0.15 0.62 -0.51 4.01 4.30 1njuB1 THR 469 H 0.09 0.23 -0.22 -0.55 8.28 7.83 1njuB1 THR 469 HA 0.12 0.47 0.53 -0.75 4.39 4.75 1njuB1 THR 469 HB 0.06 0.01 0.31 -0.04 4.32 4.65 1njuB1 THR 469 HG23 0.07 -0.05 -0.26 -0.04 1.22 0.94 1njuB1 LEU 470 H 0.13 0.03 -0.67 -0.55 8.37 7.31 1njuB1 LEU 470 HA 0.08 0.19 0.57 -0.75 4.35 4.43 1njuB1 LEU 470 HB2 0.07 -0.11 -0.01 -0.04 1.64 1.54 1njuB1 LEU 470 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.67 1njuB1 LEU 470 HG 0.03 0.03 -0.41 -0.04 1.64 1.25 1njuB1 LEU 470 HD13 0.05 0.07 0.12 -0.04 0.93 1.14 1njuB1 LEU 470 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1njuB1 ALA 471 H 0.06 0.84 0.15 -0.55 8.40 8.91 1njuB1 ALA 471 HA -0.04 0.21 0.77 -0.75 4.34 4.53 1njuB1 ALA 471 HB3 -0.11 -0.00 -0.27 -0.04 1.41 0.99 1njuB1 VAL 472 H -0.02 0.76 0.33 -0.55 8.24 8.76 1njuB1 VAL 472 HA 0.07 0.13 0.97 -0.75 4.13 4.54 1njuB1 VAL 472 HB 0.25 0.01 0.09 -0.04 2.12 2.43 1njuB1 VAL 472 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 1njuB1 VAL 472 HG23 -0.24 0.01 -0.17 -0.04 0.95 0.50 1njuB1 TYR 473 H 0.35 0.15 0.13 -0.55 8.29 8.36 1njuB1 TYR 473 HA 0.16 0.44 1.05 -0.75 4.56 5.46 1njuB1 TYR 473 HB2 0.11 -0.03 0.01 -0.04 3.06 3.12 1njuB1 TYR 473 HB3 0.07 -0.02 -0.03 -0.04 2.98 2.96 1njuB1 TYR 473 HD2 0.08 0.02 -0.21 -0.04 7.15 7.00 1njuB1 TYR 473 HE2 0.08 0.14 -0.21 -0.04 6.85 6.82 1njuB1 GLY 474 H 0.30 0.69 0.34 -0.55 8.43 9.21 1njuB1 GLY 474 HA2 0.13 0.08 0.53 -0.51 4.01 4.25 1njuB1 GLY 474 HA3 0.49 0.03 0.26 -0.51 4.01 4.28 1njuB1 ARG 475 H -0.12 0.16 0.16 -0.55 8.46 8.11 1njuB1 ARG 475 HA 0.13 0.22 0.76 -0.75 4.34 4.71 1njuB1 ARG 475 HB2 -0.10 -0.05 0.13 -0.04 1.90 1.84 1njuB1 ARG 475 HB3 0.00 0.04 0.11 -0.04 1.80 1.92 1njuB1 ARG 475 HG2 -0.10 0.00 0.01 -0.04 1.67 1.54 1njuB1 ARG 475 HG3 -0.06 0.03 0.05 -0.04 1.67 1.64 1njuB1 ARG 475 HD2 0.01 0.17 0.13 -0.04 3.22 3.49 1njuB1 ARG 475 HD3 -0.01 -0.13 0.01 -0.04 3.22 3.06 1njuB1 ASP 476 H 0.08 0.06 -0.18 -0.55 8.40 7.81 1njuB1 ASP 476 HA -0.20 0.34 0.91 -0.75 4.63 4.93 1njuB1 ASP 476 HB2 -0.02 0.12 -0.08 -0.04 2.71 2.68 1njuB1 ASP 476 HB3 0.07 -0.05 0.07 -0.04 2.70 2.75 1njuB1 PRO 477 HA -0.44 0.09 0.32 -0.51 4.44 3.90 1njuB1 PRO 477 HB2 -1.92 0.05 -0.09 -0.04 2.28 0.27 1njuB1 PRO 477 HB3 -1.45 0.11 0.02 -0.04 2.02 0.65 1njuB1 PRO 477 HG2 -0.91 -0.08 0.07 -0.04 2.03 1.07 1njuB1 PRO 477 HG3 -1.46 0.18 0.03 -0.04 2.03 0.74 1njuB1 PRO 477 HD2 -0.55 0.12 0.23 -0.04 3.68 3.43 1njuB1 PRO 477 HD3 -2.04 0.25 0.07 -0.04 3.65 1.89 1njuB1 GLU 478 H -0.20 0.16 -0.18 -0.55 8.60 7.84 1njuB1 GLU 478 HA 0.04 0.10 0.36 -0.75 4.29 4.03 1njuB1 GLU 478 HB2 0.09 -0.05 0.03 -0.04 2.09 2.12 1njuB1 GLU 478 HB3 0.10 0.05 -0.05 -0.04 1.99 2.05 1njuB1 GLU 478 HG2 0.17 -0.02 0.02 -0.04 2.34 2.47 1njuB1 GLU 478 HG3 0.17 0.04 -0.01 -0.04 2.34 2.50 1njuB1 TRP 479 H 0.21 0.04 -0.27 -0.55 7.97 7.41 1njuB1 TRP 479 HA 0.01 0.08 0.28 -0.75 4.62 4.23 1njuB1 TRP 479 HB2 0.00 -0.04 0.05 -0.04 3.23 3.20 1njuB1 TRP 479 HB3 0.00 0.05 0.04 -0.04 3.23 3.29 1njuB1 TRP 479 HD1 0.01 -0.02 -0.01 -0.04 7.22 7.17 1njuB1 TRP 479 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.16 1njuB1 TRP 479 HE3 0.09 0.01 -0.34 -0.04 7.59 7.30 1njuB1 TRP 479 HZ2 -0.10 0.05 -0.02 -0.04 7.44 7.33 1njuB1 TRP 479 HZ3 0.22 0.23 -0.08 -0.04 7.13 7.46 1njuB1 TRP 479 HH2 0.04 -0.14 0.09 -0.04 7.19 7.14 1njuB1 VAL 480 H 0.19 0.34 -0.44 -0.55 8.24 7.78 1njuB1 VAL 480 HA 0.05 0.06 0.31 -0.75 4.13 3.80 1njuB1 VAL 480 HB 0.04 0.08 0.04 -0.04 2.12 2.23 1njuB1 VAL 480 HG13 0.16 -0.01 -0.29 -0.04 0.97 0.79 1njuB1 VAL 480 HG23 0.29 0.06 -0.26 -0.04 0.95 1.00 1njuB1 THR 481 H 0.00 0.57 -0.02 -0.55 8.28 8.28 1njuB1 THR 481 HA 0.05 -0.02 0.31 -0.75 4.39 3.97 1njuB1 THR 481 HB -0.02 0.10 0.09 -0.04 4.32 4.46 1njuB1 THR 481 HG23 -0.24 -0.03 -0.08 -0.04 1.22 0.84 1njuB1 GLN 482 H -0.07 0.48 -0.48 -0.55 8.47 7.85 1njuB1 GLN 482 HA -0.06 0.02 0.31 -0.75 4.36 3.86 1njuB1 GLN 482 HB2 -0.26 0.12 0.04 -0.04 2.15 2.01 1njuB1 GLN 482 HB3 -0.18 -0.05 -0.01 -0.04 2.02 1.75 1njuB1 GLN 482 HG2 -0.01 0.20 -0.13 -0.04 2.40 2.41 1njuB1 GLN 482 HG3 -0.01 -0.10 -0.12 -0.04 2.39 2.12 1njuB1 GLN 482 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 1njuB1 GLN 482 HE22 0.02 -0.05 -0.09 -0.04 7.69 7.52 1njuB1 ARG 483 H -0.11 0.57 -0.52 -0.55 8.46 7.84 1njuB1 ARG 483 HA -0.33 0.04 0.47 -0.75 4.34 3.77 1njuB1 ARG 483 HB2 -0.32 0.10 0.04 -0.04 1.90 1.68 1njuB1 ARG 483 HB3 -0.47 -0.08 0.03 -0.04 1.80 1.24 1njuB1 ARG 483 HG2 -0.84 0.23 0.14 -0.04 1.67 1.16 1njuB1 ARG 483 HG3 -0.60 -0.16 0.01 -0.04 1.67 0.89 1njuB1 ARG 483 HD2 -0.79 0.08 0.09 -0.04 3.22 2.56 1njuB1 ARG 483 HD3 -0.50 -0.04 0.00 -0.04 3.22 2.65 1njuB1 PHE 484 H 0.26 0.41 -0.36 -0.55 8.34 8.10 1njuB1 PHE 484 HA -0.01 0.30 0.88 -0.75 4.62 5.04 1njuB1 PHE 484 HB2 -0.12 0.04 0.16 -0.04 3.15 3.19 1njuB1 PHE 484 HB3 0.07 -0.14 0.02 -0.04 3.06 2.97 1njuB1 PHE 484 HD2 0.13 0.06 -0.01 -0.04 7.28 7.42 1njuB1 PHE 484 HE2 0.07 0.01 -0.08 -0.04 7.38 7.34 1njuB1 PHE 484 HZ -0.06 0.25 -0.19 -0.04 7.32 7.28 1njuB1 PRO 485 HA 0.00 0.09 0.36 -0.51 4.44 4.39 1njuB1 PRO 485 HB2 0.02 -0.05 0.05 -0.04 2.28 2.26 1njuB1 PRO 485 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.02 1njuB1 PRO 485 HG2 -0.03 0.05 0.19 -0.04 2.03 2.20 1njuB1 PRO 485 HG3 -0.04 0.02 0.10 -0.04 2.03 2.06 1njuB1 PRO 485 HD2 0.03 0.20 0.25 -0.04 3.68 4.12 1njuB1 PRO 485 HD3 -0.07 0.51 0.29 -0.04 3.65 4.34 1njuB1 ASP 486 H 0.13 0.16 -0.16 -0.55 8.40 7.98 1njuB1 ASP 486 HA 0.05 0.02 0.33 -0.75 4.63 4.27 1njuB1 ASP 486 HB2 0.29 -0.01 0.00 -0.04 2.71 2.96 1njuB1 ASP 486 HB3 0.13 -0.15 -0.01 -0.04 2.70 2.63 1njuB1 LEU 487 H 0.05 0.22 -0.35 -0.55 8.37 7.74 1njuB1 LEU 487 HA -0.08 -0.19 0.40 -0.75 4.35 3.72 1njuB1 LEU 487 HB2 -0.12 0.33 0.09 -0.04 1.64 1.90 1njuB1 LEU 487 HB3 -0.23 -0.09 -0.01 -0.04 1.64 1.27 1njuB1 LEU 487 HG -0.27 -0.04 0.01 -0.04 1.64 1.31 1njuB1 LEU 487 HD13 -0.97 0.07 0.02 -0.04 0.93 0.01 1njuB1 LEU 487 HD23 -0.62 -0.05 -0.08 -0.04 0.89 0.10 1njuB1 THR 488 H -0.06 -0.09 0.22 -0.55 8.28 7.80 1njuB1 THR 488 HA -0.02 0.34 0.75 -0.75 4.39 4.71 1njuB1 THR 488 HB -0.01 -0.05 0.24 -0.04 4.32 4.45 1njuB1 THR 488 HG23 -0.00 0.06 0.09 -0.04 1.22 1.32 1njuB1 ALA 489 H -0.02 0.20 0.19 -0.55 8.40 8.23 1njuB1 ALA 489 HA -0.02 0.19 0.50 -0.75 4.34 4.26 1njuB1 ALA 489 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1njuB1 ALA 490 H -0.02 0.10 0.02 -0.55 8.40 7.95 1njuB1 ALA 490 HA -0.02 0.15 0.37 -0.75 4.34 4.08 1njuB1 ALA 490 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1njuB1 ASP 491 H -0.04 0.00 -0.52 -0.55 8.40 7.29 1njuB1 ASP 491 HA -0.04 0.14 0.48 -0.75 4.63 4.45 1njuB1 ASP 491 HB2 -0.10 -0.00 0.16 -0.04 2.71 2.73 1njuB1 ASP 491 HB3 -0.17 0.09 -0.04 -0.04 2.70 2.54 1njuB1 ARG 492 H -0.07 0.57 -0.08 -0.55 8.46 8.32 1njuB1 ARG 492 HA -0.05 0.02 0.32 -0.75 4.34 3.87 1njuB1 ARG 492 HB2 -0.06 0.17 0.08 -0.04 1.90 2.06 1njuB1 ARG 492 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1njuB1 ARG 492 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.64 1njuB1 ARG 492 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.61 1njuB1 ARG 492 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 1njuB1 ARG 492 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 1njuB1 ASP 493 H -0.02 0.21 -0.81 -0.55 8.40 7.23 1njuB1 ASP 493 HA -0.02 0.07 0.53 -0.75 4.63 4.45 1njuB1 ASP 493 HB2 -0.02 0.01 0.14 -0.04 2.71 2.79 1njuB1 ASP 493 HB3 -0.03 -0.01 -0.07 -0.04 2.70 2.55 1njuB1 GLY 494 H -0.02 0.38 -0.06 -0.55 8.43 8.18 1njuB1 GLY 494 HA2 -0.03 0.06 0.42 -0.51 4.01 3.94 1njuB1 GLY 494 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1njuB1 LEU 495 H 0.01 0.41 -0.35 -0.55 8.37 7.90 1njuB1 LEU 495 HA 0.12 0.07 0.41 -0.75 4.35 4.19 1njuB1 LEU 495 HB2 0.17 0.06 0.03 -0.04 1.64 1.86 1njuB1 LEU 495 HB3 0.31 -0.03 -0.11 -0.04 1.64 1.78 1njuB1 LEU 495 HG -0.03 0.15 -0.09 -0.04 1.64 1.64 1njuB1 LEU 495 HD13 -0.30 -0.03 -0.18 -0.04 0.93 0.38 1njuB1 LEU 495 HD23 0.16 -0.00 -0.24 -0.04 0.89 0.76 1njuB1 ARG 496 H 0.08 0.48 -0.16 -0.55 8.46 8.30 1njuB1 ARG 496 HA -1.29 -0.03 0.22 -0.75 4.34 2.49 1njuB1 ARG 496 HB2 0.11 0.03 0.12 -0.04 1.90 2.11 1njuB1 ARG 496 HB3 -0.12 0.10 0.13 -0.04 1.80 1.86 1njuB1 ARG 496 HG2 -0.49 0.03 -0.23 -0.04 1.67 0.93 1njuB1 ARG 496 HG3 -0.59 -0.06 -0.01 -0.04 1.67 0.97 1njuB1 ARG 496 HD2 -0.10 0.01 -0.06 -0.04 3.22 3.04 1njuB1 ARG 496 HD3 -0.11 -0.03 -0.05 -0.04 3.22 2.98 1njuB1 ALA 497 H -0.18 0.27 -0.71 -0.55 8.40 7.24 1njuB1 ALA 497 HA -0.25 0.00 0.44 -0.75 4.34 3.78 1njuB1 ALA 497 HB3 -0.10 0.04 0.06 -0.04 1.41 1.36 1njuB1 GLN 498 H -0.12 0.36 -0.17 -0.55 8.47 7.99 1njuB1 GLN 498 HA -0.03 0.09 0.64 -0.75 4.36 4.31 1njuB1 GLN 498 HB2 0.10 -0.05 0.24 -0.04 2.15 2.40 1njuB1 GLN 498 HB3 0.07 0.10 0.20 -0.04 2.02 2.35 1njuB1 GLN 498 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1njuB1 GLN 498 HG3 -0.00 0.24 0.20 -0.04 2.39 2.79 1njuB1 GLN 498 HE21 0.04 0.16 -0.18 -0.04 6.97 6.95 1njuB1 GLN 498 HE22 0.03 0.23 -0.14 -0.04 7.69 7.77 1njuB1 TRP 499 H -0.02 0.31 -0.06 -0.55 7.97 7.66 1njuB1 TRP 499 HA 0.08 0.21 0.45 -0.75 4.62 4.60 1njuB1 TRP 499 HB2 0.08 -0.04 0.08 -0.04 3.23 3.31 1njuB1 TRP 499 HB3 0.05 -0.07 -0.10 -0.04 3.23 3.08 1njuB1 TRP 499 HD1 0.02 -0.00 -0.33 -0.04 7.22 6.86 1njuB1 TRP 499 HE1 -0.02 -0.06 -0.29 -0.04 10.20 9.78 1njuB1 TRP 499 HE3 0.02 0.07 -0.16 -0.04 7.59 7.48 1njuB1 TRP 499 HZ2 -0.03 -0.04 -0.09 -0.04 7.44 7.24 1njuB1 TRP 499 HZ3 -0.04 -0.00 -0.04 -0.04 7.13 7.01 1njuB1 TRP 499 HH2 -0.04 -0.05 -0.04 -0.04 7.19 7.02 1njuB1 GLN 500 H -0.28 0.21 -0.95 -0.55 8.47 6.91 1njuB1 GLN 500 HA -0.01 0.14 0.71 -0.75 4.36 4.45 1njuB1 GLN 500 HB2 -0.45 0.23 0.03 -0.04 2.15 1.92 1njuB1 GLN 500 HB3 -0.22 -0.08 0.05 -0.04 2.02 1.73 1njuB1 GLN 500 HG2 -0.38 -0.05 -0.02 -0.04 2.40 1.90 1njuB1 GLN 500 HG3 -1.62 0.03 -0.10 -0.04 2.39 0.66 1njuB1 GLN 500 HE21 -0.17 -0.06 -0.03 -0.04 6.97 6.68 1njuB1 GLN 500 HE22 -0.25 -0.05 -0.03 -0.04 7.69 7.32 1njuB1 ALA 509 HA 0.00 -0.04 0.14 -0.75 4.34 3.69 1njuB1 ALA 509 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.38 1njuB1 SER 510 H -0.00 0.07 0.11 -0.55 8.46 8.10 1njuB1 SER 510 HA 0.00 -0.03 0.32 -0.75 4.49 4.03 1njuB1 SER 510 HB2 0.00 0.36 0.16 -0.04 3.95 4.43 1njuB1 SER 510 HB3 0.00 -0.07 0.25 -0.04 3.93 4.08 1njuB1 GLY 511 H 0.01 0.18 0.03 -0.55 8.43 8.11 1njuB1 GLY 511 HA2 0.02 -0.01 0.26 -0.51 4.01 3.76 1njuB1 GLY 511 HA3 0.02 0.18 0.63 -0.51 4.01 4.33 1njuB1 ASP 512 H 0.03 0.20 0.09 -0.55 8.40 8.17 1njuB1 ASP 512 HA 0.05 0.18 0.84 -0.75 4.63 4.94 1njuB1 ASP 512 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1njuB1 ASP 512 HB3 0.07 0.07 0.23 -0.04 2.70 3.02 1njuB1 PRO 513 HA 0.02 0.12 0.33 -0.51 4.44 4.41 1njuB1 PRO 513 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 1njuB1 PRO 513 HB3 0.03 0.14 0.03 -0.04 2.02 2.17 1njuB1 PRO 513 HG2 0.09 0.14 -0.07 -0.04 2.03 2.14 1njuB1 PRO 513 HG3 0.05 0.02 -0.09 -0.04 2.03 1.97 1njuB1 PRO 513 HD2 0.07 -0.06 0.24 -0.04 3.68 3.89 1njuB1 PRO 513 HD3 0.05 0.30 0.12 -0.04 3.65 4.07 1njuB1 PHE 514 H 0.20 -0.10 -0.40 -0.55 8.34 7.49 1njuB1 PHE 514 HA -0.02 0.07 0.54 -0.75 4.62 4.46 1njuB1 PHE 514 HB2 0.02 0.02 0.11 -0.04 3.15 3.25 1njuB1 PHE 514 HB3 0.04 -0.10 0.13 -0.04 3.06 3.09 1njuB1 PHE 514 HD2 -0.03 0.11 -0.33 -0.04 7.28 7.00 1njuB1 PHE 514 HE2 -0.03 0.03 -0.49 -0.04 7.38 6.85 1njuB1 PHE 514 HZ 0.17 -0.02 -0.15 -0.04 7.32 7.28 1njuB1 ARG 515 H -0.35 0.43 0.25 -0.55 8.46 8.24 1njuB1 ARG 515 HA -0.04 0.16 0.93 -0.75 4.34 4.63 1njuB1 ARG 515 HB2 -0.13 -0.04 0.30 -0.04 1.90 1.99 1njuB1 ARG 515 HB3 -0.06 -0.08 0.24 -0.04 1.80 1.86 1njuB1 ARG 515 HG2 -0.04 0.07 -0.33 -0.04 1.67 1.33 1njuB1 ARG 515 HG3 -0.06 0.01 0.05 -0.04 1.67 1.64 1njuB1 ARG 515 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.11 1njuB1 ARG 515 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1njuB1 SER 516 H -0.49 0.12 -0.26 -0.55 8.46 7.28 1njuB1 SER 516 HA -0.08 0.16 0.72 -0.75 4.49 4.53 1njuB1 SER 516 HB2 -0.36 0.11 -0.25 -0.04 3.95 3.41 1njuB1 SER 516 HB3 -0.99 -0.01 -0.05 -0.04 3.93 2.84 1njuB1 ASP 517 H 0.18 0.13 0.16 -0.55 8.40 8.33 1njuB1 ASP 517 HA 0.34 0.22 0.50 -0.75 4.63 4.94 1njuB1 ASP 517 HB2 0.13 -0.14 0.21 -0.04 2.71 2.87 1njuB1 ASP 517 HB3 0.18 0.28 -0.13 -0.04 2.70 2.98 1njuB1 SER 518 H -0.01 0.25 0.15 -0.55 8.46 8.31 1njuB1 SER 518 HA 0.01 0.11 0.41 -0.75 4.49 4.26 1njuB1 SER 518 HB2 -0.19 0.08 0.04 -0.04 3.95 3.84 1njuB1 SER 518 HB3 -0.15 0.07 0.13 -0.04 3.93 3.95 1njuB1 TYR 519 H -0.19 0.12 -0.09 -0.55 8.29 7.58 1njuB1 TYR 519 HA 0.05 0.12 0.38 -0.75 4.56 4.35 1njuB1 TYR 519 HB2 0.05 -0.03 0.02 -0.04 3.06 3.06 1njuB1 TYR 519 HB3 0.04 0.07 0.01 -0.04 2.98 3.06 1njuB1 TYR 519 HD2 0.03 0.00 0.02 -0.04 7.15 7.16 1njuB1 TYR 519 HE2 0.02 0.04 0.00 -0.04 6.85 6.87 1njuB1 GLY 520 H 0.18 0.05 -0.39 -0.55 8.43 7.72 1njuB1 GLY 520 HA2 0.12 0.09 0.41 -0.51 4.01 4.12 1njuB1 GLY 520 HA3 0.12 0.03 0.28 -0.51 4.01 3.93 1njuB1 LEU 521 H 0.18 0.43 -0.00 -0.55 8.37 8.43 1njuB1 LEU 521 HA 0.21 0.04 0.37 -0.75 4.35 4.22 1njuB1 LEU 521 HB2 0.16 0.04 0.13 -0.04 1.64 1.93 1njuB1 LEU 521 HB3 0.27 0.03 -0.04 -0.04 1.64 1.86 1njuB1 LEU 521 HG 0.36 0.01 0.03 -0.04 1.64 2.00 1njuB1 LEU 521 HD13 0.30 -0.01 -0.12 -0.04 0.93 1.05 1njuB1 LEU 521 HD23 0.43 0.01 -0.05 -0.04 0.89 1.23 1njuB1 LEU 522 H 0.10 0.69 -0.15 -0.55 8.37 8.46 1njuB1 LEU 522 HA 0.08 0.02 0.36 -0.75 4.35 4.06 1njuB1 LEU 522 HB2 0.04 0.13 0.10 -0.04 1.64 1.87 1njuB1 LEU 522 HB3 0.09 0.07 0.07 -0.04 1.64 1.83 1njuB1 LEU 522 HG 0.03 -0.00 0.00 -0.04 1.64 1.63 1njuB1 LEU 522 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1njuB1 LEU 522 HD23 0.06 -0.00 0.02 -0.04 0.89 0.92 1njuB1 GLY 523 H 0.11 0.58 -0.16 -0.55 8.43 8.41 1njuB1 GLY 523 HA2 0.08 -0.02 0.40 -0.51 4.01 3.96 1njuB1 GLY 523 HA3 0.09 0.03 0.37 -0.51 4.01 3.99 1njuB1 ASN 524 H 0.11 0.70 -0.09 -0.55 8.53 8.70 1njuB1 ASN 524 HA 0.09 -0.04 0.36 -0.75 4.76 4.41 1njuB1 ASN 524 HB2 0.11 -0.02 0.08 -0.04 2.88 3.01 1njuB1 ASN 524 HB3 0.15 0.13 0.11 -0.04 2.79 3.14 1njuB1 ASN 524 HD21 0.20 -0.06 -0.05 -0.04 7.03 7.08 1njuB1 ASN 524 HD22 0.24 0.06 -0.13 -0.04 7.74 7.87 1njuB1 SER 525 H 0.09 0.44 -0.52 -0.55 8.46 7.92 1njuB1 SER 525 HA 0.03 0.01 0.46 -0.75 4.49 4.23 1njuB1 SER 525 HB2 0.01 -0.07 0.07 -0.04 3.95 3.91 1njuB1 SER 525 HB3 0.05 0.03 0.13 -0.04 3.93 4.11 1njuB1 VAL 526 H 0.07 0.46 -0.01 -0.55 8.24 8.22 1njuB1 VAL 526 HA 0.08 0.03 0.44 -0.75 4.13 3.92 1njuB1 VAL 526 HB 0.09 -0.00 0.13 -0.04 2.12 2.30 1njuB1 VAL 526 HG13 0.08 0.15 0.08 -0.04 0.97 1.25 1njuB1 VAL 526 HG23 0.19 -0.01 -0.02 -0.04 0.95 1.06 1njuB1 ASP 527 H 0.09 0.26 -0.28 -0.55 8.40 7.93 1njuB1 ASP 527 HA 0.15 0.02 0.36 -0.75 4.63 4.41 1njuB1 ASP 527 HB2 0.08 0.20 0.13 -0.04 2.71 3.08 1njuB1 ASP 527 HB3 0.08 -0.03 0.00 -0.04 2.70 2.71 1njuB1 ALA 528 H 0.06 0.37 -0.22 -0.55 8.40 8.06 1njuB1 ALA 528 HA 0.03 -0.04 0.39 -0.75 4.34 3.97 1njuB1 ALA 528 HB3 -0.01 0.06 0.16 -0.04 1.41 1.58 1njuB1 LEU 529 H -0.02 0.38 -0.20 -0.55 8.37 7.98 1njuB1 LEU 529 HA -0.16 -0.02 0.39 -0.75 4.35 3.80 1njuB1 LEU 529 HB2 -0.16 0.25 0.17 -0.04 1.64 1.86 1njuB1 LEU 529 HB3 -0.52 -0.07 0.06 -0.04 1.64 1.07 1njuB1 LEU 529 HG -0.06 0.11 0.06 -0.04 1.64 1.71 1njuB1 LEU 529 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 1njuB1 LEU 529 HD23 -0.11 -0.02 0.05 -0.04 0.89 0.76 1njuB1 TYR 530 H 0.08 0.46 -0.56 -0.55 8.29 7.71 1njuB1 TYR 530 HA 0.01 0.20 1.00 -0.75 4.56 5.01 1njuB1 TYR 530 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 1njuB1 TYR 530 HB3 0.01 -0.10 0.17 -0.04 2.98 3.03 1njuB1 TYR 530 HD2 0.01 0.11 0.00 -0.04 7.15 7.24 1njuB1 TYR 530 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1njuB1 ILE 531 H 0.01 0.53 -0.13 -0.55 8.25 8.11 1njuB1 ILE 531 HA 0.06 0.01 0.57 -0.75 4.18 4.06 1njuB1 ILE 531 HB 0.01 0.04 0.10 -0.04 1.89 2.00 1njuB1 ILE 531 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.45 1njuB1 ILE 531 HG13 0.05 0.14 0.08 -0.04 1.21 1.45 1njuB1 ILE 531 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 1njuB1 ILE 531 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1njuB1 ARG 532 H 0.03 0.11 0.15 -0.55 8.46 8.20 1njuB1 ARG 532 HA 0.02 0.11 0.60 -0.75 4.34 4.31 1njuB1 ARG 532 HB2 0.02 -0.00 0.07 -0.04 1.90 1.94 1njuB1 ARG 532 HB3 0.02 -0.02 0.05 -0.04 1.80 1.80 1njuB1 ARG 532 HG2 0.04 0.07 0.09 -0.04 1.67 1.83 1njuB1 ARG 532 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 1njuB1 ARG 532 HD2 0.05 0.04 -0.04 -0.04 3.22 3.22 1njuB1 ARG 532 HD3 0.05 0.03 0.01 -0.04 3.22 3.26 1njuB1 GLU 533 H 0.00 0.17 0.17 -0.55 8.60 8.39 1njuB1 GLU 533 HA -0.00 0.01 0.33 -0.75 4.29 3.88 1njuB1 GLU 533 HB2 -0.01 0.19 -0.16 -0.04 2.09 2.08 1njuB1 GLU 533 HB3 -0.01 -0.07 0.18 -0.04 1.99 2.04 1njuB1 GLU 533 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 1njuB1 GLU 533 HG3 -0.00 -0.05 -0.08 -0.04 2.34 2.17 1njuB1 ARG 534 H -0.01 0.22 -0.53 -0.55 8.46 7.60 1njuB1 ARG 534 HA 0.01 0.08 0.23 -0.75 4.34 3.90 1njuB1 ARG 534 HB2 -0.01 0.10 -0.06 -0.04 1.90 1.89 1njuB1 ARG 534 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.75 1njuB1 ARG 534 HG2 -0.01 -0.02 -0.32 -0.04 1.67 1.28 1njuB1 ARG 534 HG3 -0.00 -0.00 -0.15 -0.04 1.67 1.48 1njuB1 ARG 534 HD2 -0.03 0.09 -0.04 -0.04 3.22 3.21 1njuB1 ARG 534 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1njuB1 LEU 535 H -0.01 0.10 -0.08 -0.55 8.37 7.84 1njuB1 LEU 535 HA 0.00 0.08 0.41 -0.75 4.35 4.10 1njuB1 LEU 535 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 1njuB1 LEU 535 HB3 0.00 0.03 -0.04 -0.04 1.64 1.58 1njuB1 LEU 535 HG -0.00 0.07 0.02 -0.04 1.64 1.69 1njuB1 LEU 535 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1njuB1 LEU 535 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1njuB1 PRO 536 HA 0.03 0.04 0.41 -0.51 4.44 4.42 1njuB1 PRO 536 HB2 0.01 0.09 0.07 -0.04 2.28 2.41 1njuB1 PRO 536 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1njuB1 PRO 536 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 1njuB1 PRO 536 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1njuB1 PRO 536 HD2 0.00 -0.02 -0.41 -0.04 3.68 3.21 1njuB1 PRO 536 HD3 0.00 0.06 0.03 -0.04 3.65 3.71 1njuB1 LYS 537 H 0.02 0.69 -0.20 -0.55 8.42 8.37 1njuB1 LYS 537 HA 0.03 -0.03 0.44 -0.75 4.32 4.00 1njuB1 LYS 537 HB2 0.02 0.24 0.18 -0.04 1.87 2.26 1njuB1 LYS 537 HB3 0.03 -0.09 -0.03 -0.04 1.79 1.65 1njuB1 LYS 537 HG2 -0.06 -0.11 0.02 -0.04 1.46 1.28 1njuB1 LYS 537 HG3 -0.02 0.13 0.06 -0.04 1.46 1.59 1njuB1 LYS 537 HD2 0.01 0.04 -0.10 -0.04 1.69 1.61 1njuB1 LYS 537 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.58 1njuB1 LYS 537 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.81 1njuB1 LYS 537 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.89 1njuB1 LEU 538 H 0.04 0.62 0.03 -0.55 8.37 8.51 1njuB1 LEU 538 HA 0.06 -0.06 0.43 -0.75 4.35 4.03 1njuB1 LEU 538 HB2 0.03 0.16 0.26 -0.04 1.64 2.05 1njuB1 LEU 538 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1njuB1 LEU 538 HG 0.03 -0.03 0.07 -0.04 1.64 1.67 1njuB1 LEU 538 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.89 1njuB1 LEU 538 HD23 0.01 0.09 0.02 -0.04 0.89 0.97 1njuB1 ARG 539 H 0.05 0.63 -0.13 -0.55 8.46 8.46 1njuB1 ARG 539 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1njuB1 ARG 539 HB2 0.05 0.07 0.11 -0.04 1.90 2.09 1njuB1 ARG 539 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 1njuB1 ARG 539 HG2 0.02 0.15 0.02 -0.04 1.67 1.81 1njuB1 ARG 539 HG3 0.03 0.20 -0.01 -0.04 1.67 1.84 1njuB1 ARG 539 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.11 1njuB1 ARG 539 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1njuB1 TYR 540 H 0.17 0.57 -0.12 -0.55 8.29 8.35 1njuB1 TYR 540 HA -0.00 -0.01 0.46 -0.75 4.56 4.26 1njuB1 TYR 540 HB2 0.00 0.05 0.18 -0.04 3.06 3.25 1njuB1 TYR 540 HB3 0.01 0.19 0.31 -0.04 2.98 3.44 1njuB1 TYR 540 HD2 0.00 -0.01 -0.08 -0.04 7.15 7.02 1njuB1 TYR 540 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 1njuB1 ASP 541 H 0.19 0.88 0.06 -0.55 8.40 8.98 1njuB1 ASP 541 HA 0.11 -0.11 0.42 -0.75 4.63 4.29 1njuB1 ASP 541 HB2 0.08 0.25 0.20 -0.04 2.71 3.20 1njuB1 ASP 541 HB3 0.09 -0.12 0.02 -0.04 2.70 2.65 1njuB1 LYS 542 H 0.03 0.76 -0.16 -0.55 8.42 8.49 1njuB1 LYS 542 HA -0.02 -0.02 0.37 -0.75 4.32 3.89 1njuB1 LYS 542 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1njuB1 LYS 542 HB3 -0.01 0.15 0.18 -0.04 1.79 2.07 1njuB1 LYS 542 HG2 -0.04 -0.08 -0.22 -0.04 1.46 1.08 1njuB1 LYS 542 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 1njuB1 LYS 542 HD2 -0.02 0.09 -0.12 -0.04 1.69 1.60 1njuB1 LYS 542 HD3 -0.00 -0.14 -0.10 -0.04 1.68 1.39 1njuB1 LYS 542 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 1njuB1 LYS 542 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1njuB1 GLN 543 H -0.07 0.67 -0.12 -0.55 8.47 8.41 1njuB1 GLN 543 HA -0.08 -0.05 0.55 -0.75 4.36 4.03 1njuB1 GLN 543 HB2 -0.07 0.01 0.13 -0.04 2.15 2.17 1njuB1 GLN 543 HB3 -0.18 0.12 0.24 -0.04 2.02 2.16 1njuB1 GLN 543 HG2 -0.08 -0.05 0.06 -0.04 2.40 2.28 1njuB1 GLN 543 HG3 -0.09 -0.03 0.01 -0.04 2.39 2.24 1njuB1 GLN 543 HE21 -0.12 -0.01 -0.07 -0.04 6.97 6.73 1njuB1 GLN 543 HE22 -0.08 -0.03 -0.02 -0.04 7.69 7.52 1njuB1 LEU 544 H -0.21 0.71 0.05 -0.55 8.37 8.38 1njuB1 LEU 544 HA -0.18 0.03 0.44 -0.75 4.35 3.88 1njuB1 LEU 544 HB2 -0.46 0.03 0.09 -0.04 1.64 1.26 1njuB1 LEU 544 HB3 -0.11 0.01 0.12 -0.04 1.64 1.62 1njuB1 LEU 544 HG -0.06 -0.04 -0.06 -0.04 1.64 1.44 1njuB1 LEU 544 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.59 1njuB1 LEU 544 HD23 -0.12 -0.00 0.08 -0.04 0.89 0.81 1njuB1 VAL 545 H -0.04 0.49 -0.18 -0.55 8.24 7.96 1njuB1 VAL 545 HA 0.04 0.08 0.67 -0.75 4.13 4.17 1njuB1 VAL 545 HB 0.07 0.06 0.10 -0.04 2.12 2.30 1njuB1 VAL 545 HG13 0.55 -0.02 0.11 -0.04 0.97 1.58 1njuB1 VAL 545 HG23 0.13 0.03 0.10 -0.04 0.95 1.17 1njuB1 GLY 546 H -0.05 0.33 -0.54 -0.55 8.43 7.63 1njuB1 GLY 546 HA2 -0.05 0.02 0.41 -0.51 4.01 3.88 1njuB1 GLY 546 HA3 -0.03 0.01 0.40 -0.51 4.01 3.88 1njuB1 VAL 547 H -0.10 0.27 -0.20 -0.55 8.24 7.66 1njuB1 VAL 547 HA -0.21 0.25 0.62 -0.75 4.13 4.04 1njuB1 VAL 547 HB -0.17 -0.04 0.01 -0.04 2.12 1.88 1njuB1 VAL 547 HG13 -0.21 -0.00 -0.05 -0.04 0.97 0.66 1njuB1 VAL 547 HG23 -0.59 0.06 -0.12 -0.04 0.95 0.25 1njuB1 THR 548 H -0.08 0.04 -0.32 -0.55 8.28 7.38 1njuB1 THR 548 HA -0.05 0.07 0.36 -0.75 4.39 4.01 1njuB1 THR 548 HB -0.05 -0.01 -0.11 -0.04 4.32 4.10 1njuB1 THR 548 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.09 1njuB1 GLU 549 H -0.06 0.02 -0.21 -0.55 8.60 7.80 1njuB1 GLU 549 HA -0.04 -0.02 0.36 -0.75 4.29 3.84 1njuB1 GLU 549 HB2 -0.06 0.15 0.20 -0.04 2.09 2.34 1njuB1 GLU 549 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.88 1njuB1 GLU 549 HG2 -0.04 -0.06 0.09 -0.04 2.34 2.28 1njuB1 GLU 549 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.31 1njuB1 ARG 550 H -0.09 0.16 -0.03 -0.55 8.46 7.94 1njuB1 ARG 550 HA -0.08 -0.05 0.37 -0.75 4.34 3.83 1njuB1 ARG 550 HB2 -0.18 0.07 0.01 -0.04 1.90 1.75 1njuB1 ARG 550 HB3 -0.17 -0.04 0.13 -0.04 1.80 1.67 1njuB1 ARG 550 HG2 -0.10 -0.07 0.15 -0.04 1.67 1.61 1njuB1 ARG 550 HG3 -0.15 0.26 0.06 -0.04 1.67 1.79 1njuB1 ARG 550 HD2 -0.12 0.04 0.03 -0.04 3.22 3.13 1njuB1 ARG 550 HD3 -0.08 -0.09 0.01 -0.04 3.22 3.02 1njuB1 GLU 551 H -0.08 0.05 0.18 -0.55 8.60 8.21 1njuB1 GLU 551 HA -0.05 0.29 0.97 -0.75 4.29 4.75 1njuB1 GLU 551 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 1njuB1 GLU 551 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1njuB1 GLU 551 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1njuB1 GLU 551 HG3 -0.02 -0.10 -0.01 -0.04 2.34 2.16 1njuB1 SER 552 H -0.04 0.37 0.24 -0.55 8.46 8.49 1njuB1 SER 552 HA 0.15 0.09 0.52 -0.75 4.49 4.50 1njuB1 SER 552 HB2 0.08 -0.09 0.16 -0.04 3.95 4.05 1njuB1 SER 552 HB3 -0.18 0.19 -0.26 -0.04 3.93 3.64 1njuB1 TYR 553 H 0.40 0.20 0.15 -0.55 8.29 8.49 1njuB1 TYR 553 HA 0.11 0.14 0.52 -0.75 4.56 4.57 1njuB1 TYR 553 HB2 0.21 0.05 0.06 -0.04 3.06 3.34 1njuB1 TYR 553 HB3 0.10 -0.01 0.02 -0.04 2.98 3.05 1njuB1 TYR 553 HD2 0.19 0.11 0.04 -0.04 7.15 7.44 1njuB1 TYR 553 HE2 -0.27 0.06 -0.03 -0.04 6.85 6.57 1njuB1 VAL 554 H 0.13 -0.01 -0.39 -0.55 8.24 7.42 1njuB1 VAL 554 HA 0.12 0.08 0.38 -0.75 4.13 3.95 1njuB1 VAL 554 HB 0.02 0.07 -0.02 -0.04 2.12 2.15 1njuB1 VAL 554 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1njuB1 VAL 554 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 1njuB1 LYS 555 H 0.06 0.17 0.14 -0.55 8.42 8.24 1njuB1 LYS 555 HA 0.03 0.24 0.78 -0.75 4.32 4.62 1njuB1 LYS 555 HB2 -0.00 0.02 -0.02 -0.04 1.87 1.83 1njuB1 LYS 555 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1njuB1 LYS 555 HG2 0.05 0.10 -0.17 -0.04 1.46 1.40 1njuB1 LYS 555 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.25 1njuB1 LYS 555 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 1njuB1 LYS 555 HD3 0.06 0.11 -0.18 -0.04 1.68 1.63 1njuB1 LYS 555 HE2 0.11 0.06 -0.05 -0.04 2.99 3.07 1njuB1 LYS 555 HE3 0.04 -0.08 -0.14 -0.04 2.99 2.77 1njuB1 ALA 556 H 0.03 0.05 -0.05 -0.55 8.40 7.88 1njuB1 ALA 556 HA 0.00 0.12 0.32 -0.75 4.34 4.03 1njuB1 ALA 556 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40