============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 2 1.000 -11.753 18.361 43.492 -99.200 -91.000 TRP 8 1.040 -0.247 4.149 34.244 -99.200 -91.000 TRP6 8 1.020 -0.700 4.774 32.011 -99.200 -91.000 HIS 19 0.900 -3.791 18.431 45.953 -99.200 -91.000 HIS 31 0.900 11.056 26.549 34.691 -99.200 -91.000 PHE 48 1.000 -2.202 30.618 68.953 -99.200 -91.000 PHE 54 1.000 -0.959 18.584 67.153 -99.200 -91.000 TYR 58 0.840 -6.471 16.030 70.201 -99.200 -91.000 TYR 59 0.840 -9.471 20.153 71.110 -99.200 -91.000 PHE 65 1.000 -12.861 23.467 63.754 -99.200 -91.000 HIS 70 0.900 -10.687 23.752 68.340 -99.200 -91.000 TYR 87 0.840 2.334 24.103 72.001 -99.200 -91.000 TYR 96 0.840 -4.199 13.879 65.865 -99.200 -91.000 HIS 100 0.900 -3.084 11.654 62.866 -99.200 -91.000 TRP 102 1.040 4.148 4.598 60.797 -99.200 -91.000 TRP6 102 1.020 3.485 2.847 62.244 -99.200 -91.000 TRP 114 1.040 -2.665 5.186 60.246 -99.200 -91.000 TRP6 114 1.020 -3.573 6.761 61.766 -99.200 -91.000 PHE 120 1.000 6.578 2.179 75.635 -99.200 -91.000 HIS 129 0.900 24.110 6.569 84.124 -99.200 -91.000 PHE 132 1.000 21.361 1.277 79.463 -99.200 -91.000 TYR 134 0.840 11.535 7.092 80.150 -99.200 -91.000 HIS 138 0.900 11.211 1.867 71.594 -99.200 -91.000 TYR 141 0.840 5.146 -2.527 74.329 -99.200 -91.000 PHE 155 1.000 14.465 9.497 75.476 -99.200 -91.000 HIS 163 0.900 20.144 24.200 77.698 -99.200 -91.000 PHE 165 1.000 16.708 15.503 77.227 -99.200 -91.000 TRP 168 1.040 25.395 12.086 70.149 -99.200 -91.000 TRP6 168 1.020 27.563 12.987 69.821 -99.200 -91.000 TYR 175 0.840 24.839 -7.037 63.720 -99.200 -91.000 TYR 178 0.840 35.158 -3.056 64.779 -99.200 -91.000 PHE 194 1.000 27.413 5.450 66.998 -99.200 -91.000 TRP 203 1.040 31.925 -0.589 72.626 -99.200 -91.000 TRP6 203 1.020 32.071 -1.303 70.380 -99.200 -91.000 PHE 210 1.000 27.300 -10.513 61.104 -99.200 -91.000 PHE 227 1.000 24.374 5.382 79.533 -99.200 -91.000 HIS 241 0.900 18.147 -21.490 50.418 -99.200 -91.000 PHE 244 1.000 20.754 -23.364 47.407 -99.200 -91.000 TRP 246 1.040 25.580 -24.253 49.776 -99.200 -91.000 TRP6 246 1.020 25.310 -21.935 49.355 -99.200 -91.000 PHE 247 1.000 22.470 -17.964 52.780 -99.200 -91.000 TRP 254 1.040 20.049 -7.155 60.161 -99.200 -91.000 TRP6 254 1.020 22.160 -6.380 59.424 -99.200 -91.000 TYR 255 0.840 19.895 -4.768 63.527 -99.200 -91.000 PHE 272 1.000 8.076 16.501 71.142 -99.200 -91.000 PHE 277 1.000 10.921 6.021 63.489 -99.200 -91.000 TRP 280 1.040 6.390 -5.852 61.074 -99.200 -91.000 TRP6 280 1.020 4.614 -5.174 62.481 -99.200 -91.000 TYR 281 0.840 15.249 -5.064 59.840 -99.200 -91.000 TYR 291 0.840 22.540 -10.407 55.344 -99.200 -91.000 TYR 297 0.840 27.627 -6.987 57.362 -99.200 -91.000 TRP 318 1.040 27.046 -13.377 37.957 -99.200 -91.000 TRP6 318 1.020 27.805 -12.547 40.039 -99.200 -91.000 TYR 332 0.840 13.815 -22.200 56.430 -99.200 -91.000 PHE 334 1.000 14.554 -11.688 60.806 -99.200 -91.000 HIS 344 0.900 10.054 -9.056 47.823 -99.200 -91.000 HIS 345 0.900 6.360 -10.854 45.822 -99.200 -91.000 PHE 351 1.000 1.810 2.576 50.508 -99.200 -91.000 HIS 354 0.900 -2.381 3.207 54.959 -99.200 -91.000 TYR 359 0.840 -5.167 8.767 46.835 -99.200 -91.000 TRP 369 1.040 6.611 4.431 41.769 -99.200 -91.000 TRP6 369 1.020 8.601 3.583 40.790 -99.200 -91.000 TRP 371 1.040 13.455 6.695 49.818 -99.200 -91.000 TRP6 371 1.020 14.453 6.087 51.877 -99.200 -91.000 PHE 384 1.000 7.786 -0.773 37.753 -99.200 -91.000 HIS 385 0.900 3.039 -2.739 37.346 -99.200 -91.000 TYR 391 0.840 0.213 15.216 49.500 -99.200 -91.000 PHE 397 1.000 8.290 10.005 63.075 -99.200 -91.000 TYR 399 0.840 16.244 11.752 55.965 -99.200 -91.000 TRP 404 1.040 29.292 12.713 63.676 -99.200 -91.000 TRP6 404 1.020 27.758 10.920 63.880 -99.200 -91.000 HIS 407 0.900 27.729 18.110 72.296 -99.200 -91.000 TRP 409 1.040 32.532 17.194 71.451 -99.200 -91.000 TRP6 409 1.020 32.099 15.136 72.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzuB1 ARG 299 HA 0.12 -0.08 0.18 -0.75 4.34 3.81 1zzuB1 ARG 299 HB2 0.03 -0.02 0.03 -0.04 1.90 1.91 1zzuB1 ARG 299 HB3 0.13 -0.00 -0.08 -0.04 1.80 1.80 1zzuB1 ARG 299 HG2 0.12 0.04 -0.08 -0.04 1.67 1.71 1zzuB1 ARG 299 HG3 0.09 -0.03 0.05 -0.04 1.67 1.74 1zzuB1 ARG 299 HD2 0.10 -0.00 -0.09 -0.04 3.22 3.18 1zzuB1 ARG 299 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 1zzuB1 PHE 300 H 0.27 0.16 0.12 -0.55 8.34 8.33 1zzuB1 PHE 300 HA 0.13 0.33 0.90 -0.75 4.62 5.22 1zzuB1 PHE 300 HB2 0.03 -0.07 0.05 -0.04 3.15 3.12 1zzuB1 PHE 300 HB3 0.04 -0.03 -0.06 -0.04 3.06 2.96 1zzuB1 PHE 300 HD2 0.03 -0.07 -0.16 -0.04 7.28 7.04 1zzuB1 PHE 300 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 1zzuB1 PHE 300 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1zzuB1 LEU 301 H 0.11 0.54 0.27 -0.55 8.37 8.75 1zzuB1 LEU 301 HA 0.03 0.14 0.96 -0.75 4.35 4.73 1zzuB1 LEU 301 HB2 -0.28 0.00 0.11 -0.04 1.64 1.42 1zzuB1 LEU 301 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.51 1zzuB1 LEU 301 HG -0.27 0.00 -0.32 -0.04 1.64 1.01 1zzuB1 LEU 301 HD13 -0.55 -0.01 -0.08 -0.04 0.93 0.25 1zzuB1 LEU 301 HD23 -0.04 0.02 0.03 -0.04 0.89 0.86 1zzuB1 LYS 302 H 0.05 0.16 0.17 -0.55 8.42 8.24 1zzuB1 LYS 302 HA 0.09 0.37 1.17 -0.75 4.32 5.20 1zzuB1 LYS 302 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1zzuB1 LYS 302 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 1zzuB1 LYS 302 HG2 0.07 0.04 -0.19 -0.04 1.46 1.34 1zzuB1 LYS 302 HG3 0.07 -0.05 -0.21 -0.04 1.46 1.23 1zzuB1 LYS 302 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 1zzuB1 LYS 302 HD3 -0.00 0.01 -0.11 -0.04 1.68 1.54 1zzuB1 LYS 302 HE2 0.01 0.01 -0.13 -0.04 2.99 2.83 1zzuB1 LYS 302 HE3 -0.00 0.00 -0.11 -0.04 2.99 2.84 1zzuB1 VAL 303 H 0.02 0.62 0.37 -0.55 8.24 8.70 1zzuB1 VAL 303 HA 0.06 0.13 0.85 -0.75 4.13 4.41 1zzuB1 VAL 303 HB 0.05 0.14 -0.12 -0.04 2.12 2.15 1zzuB1 VAL 303 HG13 0.15 -0.01 -0.35 -0.04 0.97 0.72 1zzuB1 VAL 303 HG23 -0.13 0.00 -0.05 -0.04 0.95 0.74 1zzuB1 LYS 304 H 0.07 0.17 0.19 -0.55 8.42 8.29 1zzuB1 LYS 304 HA -0.11 0.37 1.09 -0.75 4.32 4.92 1zzuB1 LYS 304 HB2 -0.18 0.02 -0.13 -0.04 1.87 1.54 1zzuB1 LYS 304 HB3 -0.15 -0.04 0.03 -0.04 1.79 1.59 1zzuB1 LYS 304 HG2 -0.79 -0.09 -0.57 -0.04 1.46 -0.03 1zzuB1 LYS 304 HG3 -0.39 0.09 -0.18 -0.04 1.46 0.94 1zzuB1 LYS 304 HD2 -0.52 0.02 -0.09 -0.04 1.69 1.06 1zzuB1 LYS 304 HD3 -1.06 -0.04 -0.10 -0.04 1.68 0.45 1zzuB1 LYS 304 HE2 -1.93 -0.05 -0.15 -0.04 2.99 0.82 1zzuB1 LYS 304 HE3 -0.67 0.03 -0.08 -0.04 2.99 2.23 1zzuB1 ASN 305 H -0.11 0.61 0.19 -0.55 8.53 8.68 1zzuB1 ASN 305 HA 0.17 0.31 1.06 -0.75 4.76 5.55 1zzuB1 ASN 305 HB2 0.03 0.10 0.08 -0.04 2.88 3.06 1zzuB1 ASN 305 HB3 -0.00 -0.16 0.25 -0.04 2.79 2.83 1zzuB1 ASN 305 HD21 0.17 0.05 -0.08 -0.04 7.03 7.12 1zzuB1 ASN 305 HD22 0.11 0.05 -0.06 -0.04 7.74 7.81 1zzuB1 TRP 306 H 0.51 0.61 0.26 -0.55 7.97 8.81 1zzuB1 TRP 306 HA 0.05 0.09 0.44 -0.75 4.62 4.45 1zzuB1 TRP 306 HB2 0.16 0.06 0.14 -0.04 3.23 3.55 1zzuB1 TRP 306 HB3 0.10 0.00 0.13 -0.04 3.23 3.42 1zzuB1 TRP 306 HD1 0.05 0.16 0.03 -0.04 7.22 7.42 1zzuB1 TRP 306 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.14 1zzuB1 TRP 306 HE3 0.04 0.00 0.04 -0.04 7.59 7.63 1zzuB1 TRP 306 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.38 1zzuB1 TRP 306 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.10 1zzuB1 TRP 306 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1zzuB1 GLU 307 H 0.19 0.02 -0.29 -0.55 8.60 7.97 1zzuB1 GLU 307 HA 0.05 0.20 0.78 -0.75 4.29 4.56 1zzuB1 GLU 307 HB2 -0.08 -0.01 0.05 -0.04 2.09 2.02 1zzuB1 GLU 307 HB3 0.04 -0.02 0.04 -0.04 1.99 2.00 1zzuB1 GLU 307 HG2 -0.09 -0.01 -0.03 -0.04 2.34 2.17 1zzuB1 GLU 307 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 1zzuB1 THR 308 H 0.04 -0.02 -0.03 -0.55 8.28 7.72 1zzuB1 THR 308 HA -0.01 0.27 0.87 -0.75 4.39 4.78 1zzuB1 THR 308 HB -0.01 0.04 0.12 -0.04 4.32 4.43 1zzuB1 THR 308 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1zzuB1 ASP 309 H -0.07 0.47 0.09 -0.55 8.40 8.34 1zzuB1 ASP 309 HA -0.22 0.05 0.30 -0.75 4.63 4.00 1zzuB1 ASP 309 HB2 -0.07 0.21 -0.22 -0.04 2.71 2.59 1zzuB1 ASP 309 HB3 -0.11 -0.05 0.14 -0.04 2.70 2.64 1zzuB1 VAL 310 H -0.06 -0.08 -0.55 -0.55 8.24 7.00 1zzuB1 VAL 310 HA -0.07 0.09 0.45 -0.75 4.13 3.84 1zzuB1 VAL 310 HB -0.05 -0.11 0.07 -0.04 2.12 1.99 1zzuB1 VAL 310 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 1zzuB1 VAL 310 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1zzuB1 VAL 311 H -0.07 0.19 0.24 -0.55 8.24 8.05 1zzuB1 VAL 311 HA -0.10 0.29 1.13 -0.75 4.13 4.71 1zzuB1 VAL 311 HB -0.06 -0.04 0.10 -0.04 2.12 2.08 1zzuB1 VAL 311 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 1zzuB1 VAL 311 HG23 -0.12 0.04 -0.12 -0.04 0.95 0.71 1zzuB1 LEU 312 H -0.10 0.68 0.37 -0.55 8.37 8.77 1zzuB1 LEU 312 HA -0.06 0.18 0.93 -0.75 4.35 4.65 1zzuB1 LEU 312 HB2 -0.57 -0.03 0.01 -0.04 1.64 1.00 1zzuB1 LEU 312 HB3 -0.57 0.04 -0.02 -0.04 1.64 1.05 1zzuB1 LEU 312 HG -0.24 -0.05 -0.33 -0.04 1.64 0.98 1zzuB1 LEU 312 HD13 -0.64 0.00 -0.13 -0.04 0.93 0.13 1zzuB1 LEU 312 HD23 -0.13 0.04 -0.08 -0.04 0.89 0.68 1zzuB1 THR 313 H 0.15 0.22 0.14 -0.55 8.28 8.24 1zzuB1 THR 313 HA 0.17 0.23 1.06 -0.75 4.39 5.09 1zzuB1 THR 313 HB 0.18 0.02 0.07 -0.04 4.32 4.55 1zzuB1 THR 313 HG23 0.30 0.00 -0.19 -0.04 1.22 1.30 1zzuB1 ASP 314 H 0.20 0.98 0.40 -0.55 8.40 9.43 1zzuB1 ASP 314 HA 0.04 0.32 1.08 -0.75 4.63 5.32 1zzuB1 ASP 314 HB2 0.24 -0.03 -0.02 -0.04 2.71 2.86 1zzuB1 ASP 314 HB3 0.07 -0.00 0.16 -0.04 2.70 2.89 1zzuB1 THR 315 H -0.03 0.68 0.50 -0.55 8.28 8.88 1zzuB1 THR 315 HA -0.17 0.27 1.00 -0.75 4.39 4.75 1zzuB1 THR 315 HB -0.26 0.00 0.12 -0.04 4.32 4.14 1zzuB1 THR 315 HG23 -0.33 0.03 -0.07 -0.04 1.22 0.81 1zzuB1 LEU 316 H -0.08 0.48 0.23 -0.55 8.37 8.46 1zzuB1 LEU 316 HA -0.14 0.12 0.37 -0.75 4.35 3.95 1zzuB1 LEU 316 HB2 -0.08 0.13 -0.31 -0.04 1.64 1.34 1zzuB1 LEU 316 HB3 0.03 -0.12 -0.15 -0.04 1.64 1.36 1zzuB1 LEU 316 HG 0.13 -0.06 -0.25 -0.04 1.64 1.42 1zzuB1 LEU 316 HD13 -0.05 0.04 0.02 -0.04 0.93 0.90 1zzuB1 LEU 316 HD23 -0.03 -0.00 -0.28 -0.04 0.89 0.53 1zzuB1 HIS 317 H -0.10 0.08 -0.43 -0.55 8.41 7.41 1zzuB1 HIS 317 HA -1.29 0.05 0.21 -0.75 4.63 2.84 1zzuB1 HIS 317 HB2 -0.65 0.01 -0.05 -0.04 3.26 2.54 1zzuB1 HIS 317 HB3 -0.75 -0.06 -0.08 -0.04 3.20 2.27 1zzuB1 HIS 317 HD2 -0.17 -0.02 -0.23 -0.04 6.97 6.51 1zzuB1 HIS 317 HE1 -0.16 0.21 -0.05 -0.04 7.75 7.71 1zzuB1 LEU 318 H -0.71 0.44 -0.51 -0.55 8.37 7.05 1zzuB1 LEU 318 HA -0.38 0.04 0.41 -0.75 4.35 3.67 1zzuB1 LEU 318 HB2 -0.34 0.08 0.07 -0.04 1.64 1.41 1zzuB1 LEU 318 HB3 -0.27 -0.06 0.07 -0.04 1.64 1.35 1zzuB1 LEU 318 HG -0.89 -0.00 0.08 -0.04 1.64 0.79 1zzuB1 LEU 318 HD13 -0.33 0.04 0.09 -0.04 0.93 0.70 1zzuB1 LEU 318 HD23 -0.34 -0.02 -0.01 -0.04 0.89 0.49 1zzuB1 LYS 319 H -0.23 0.52 -0.27 -0.55 8.42 7.89 1zzuB1 LYS 319 HA -0.10 0.09 0.57 -0.75 4.32 4.13 1zzuB1 LYS 319 HB2 -0.07 0.12 0.06 -0.04 1.87 1.94 1zzuB1 LYS 319 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.76 1zzuB1 LYS 319 HG2 -0.13 0.03 0.03 -0.04 1.46 1.34 1zzuB1 LYS 319 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1zzuB1 LYS 319 HD2 -0.07 -0.05 -0.00 -0.04 1.69 1.53 1zzuB1 LYS 319 HD3 -0.10 0.07 -0.19 -0.04 1.68 1.42 1zzuB1 LYS 319 HE2 -0.13 0.03 -0.07 -0.04 2.99 2.78 1zzuB1 LYS 319 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.81 1zzuB1 SER 320 H -0.16 0.36 -0.54 -0.55 8.46 7.58 1zzuB1 SER 320 HA 0.02 0.05 0.56 -0.75 4.49 4.36 1zzuB1 SER 320 HB2 -0.02 -0.13 -0.03 -0.04 3.95 3.73 1zzuB1 SER 320 HB3 -0.10 0.18 0.11 -0.04 3.93 4.09 1zzuB1 THR 321 H 0.01 0.09 0.26 -0.55 8.28 8.10 1zzuB1 THR 321 HA -0.01 0.22 0.95 -0.75 4.39 4.80 1zzuB1 THR 321 HB 0.00 -0.11 0.13 -0.04 4.32 4.30 1zzuB1 THR 321 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 1zzuB1 LEU 322 H 0.01 0.04 0.14 -0.55 8.37 8.02 1zzuB1 LEU 322 HA 0.00 -0.00 0.37 -0.75 4.35 3.97 1zzuB1 LEU 322 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 1zzuB1 LEU 322 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 1zzuB1 LEU 322 HG 0.00 -0.05 0.03 -0.04 1.64 1.59 1zzuB1 LEU 322 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1zzuB1 LEU 322 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 1zzuB1 GLU 323 H 0.01 0.06 0.16 -0.55 8.60 8.28 1zzuB1 GLU 323 HA 0.01 0.18 0.66 -0.75 4.29 4.39 1zzuB1 GLU 323 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1zzuB1 GLU 323 HB3 0.01 -0.13 0.11 -0.04 1.99 1.93 1zzuB1 GLU 323 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 1zzuB1 GLU 323 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 1zzuB1 THR 324 H 0.02 0.07 0.20 -0.55 8.28 8.02 1zzuB1 THR 324 HA 0.02 0.27 0.82 -0.75 4.39 4.75 1zzuB1 THR 324 HB 0.03 0.01 0.03 -0.04 4.32 4.34 1zzuB1 THR 324 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 1zzuB1 GLY 325 H 0.02 0.10 0.13 -0.55 8.43 8.13 1zzuB1 GLY 325 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1zzuB1 GLY 325 HA3 0.02 0.23 0.85 -0.51 4.01 4.60 1zzuB1 CYS 326 H 0.02 -0.00 -0.11 -0.55 8.50 7.86 1zzuB1 CYS 326 HA 0.02 0.17 0.72 -0.75 4.58 4.73 1zzuB1 CYS 326 HB2 0.02 0.01 0.06 -0.04 2.97 3.02 1zzuB1 CYS 326 HB3 0.02 0.18 0.25 -0.04 2.97 3.38 1zzuB1 THR 327 H 0.02 0.70 0.42 -0.55 8.28 8.87 1zzuB1 THR 327 HA -0.02 0.21 0.73 -0.75 4.39 4.55 1zzuB1 THR 327 HB -0.05 -0.02 0.18 -0.04 4.32 4.39 1zzuB1 THR 327 HG23 0.00 0.06 -0.24 -0.04 1.22 1.00 1zzuB1 GLU 328 H -0.11 0.20 0.16 -0.55 8.60 8.31 1zzuB1 GLU 328 HA -0.02 0.12 0.40 -0.75 4.29 4.04 1zzuB1 GLU 328 HB2 -0.32 -0.00 0.06 -0.04 2.09 1.79 1zzuB1 GLU 328 HB3 -0.06 0.04 0.13 -0.04 1.99 2.06 1zzuB1 GLU 328 HG2 -0.07 0.04 0.05 -0.04 2.34 2.33 1zzuB1 GLU 328 HG3 -0.05 0.02 0.04 -0.04 2.34 2.32 1zzuB1 HIS 329 H -0.01 -0.07 -0.48 -0.55 8.41 7.31 1zzuB1 HIS 329 HA 0.00 0.26 0.93 -0.75 4.63 5.08 1zzuB1 HIS 329 HB2 0.00 -0.03 -0.00 -0.04 3.26 3.19 1zzuB1 HIS 329 HB3 0.00 0.03 0.08 -0.04 3.20 3.26 1zzuB1 HIS 329 HD2 0.00 0.22 -0.24 -0.04 6.97 6.90 1zzuB1 HIS 329 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1zzuB1 ILE 330 H 0.06 0.21 -0.07 -0.55 8.25 7.89 1zzuB1 ILE 330 HA 0.04 0.15 0.65 -0.75 4.18 4.26 1zzuB1 ILE 330 HB 0.06 0.08 -0.29 -0.04 1.89 1.70 1zzuB1 ILE 330 HG12 0.03 0.03 -0.21 -0.04 1.49 1.30 1zzuB1 ILE 330 HG13 0.03 0.02 0.12 -0.04 1.21 1.33 1zzuB1 ILE 330 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 1zzuB1 ILE 330 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1zzuB1 CYS 331 H 0.02 0.24 0.16 -0.55 8.50 8.37 1zzuB1 CYS 331 HA 0.02 0.13 0.99 -0.75 4.58 4.97 1zzuB1 CYS 331 HB2 0.01 0.09 0.04 -0.04 2.97 3.07 1zzuB1 CYS 331 HB3 0.01 0.03 0.16 -0.04 2.97 3.12 1zzuB1 MET 332 H 0.03 0.20 0.04 -0.55 8.47 8.19 1zzuB1 MET 332 HA 0.04 0.19 0.80 -0.75 4.52 4.79 1zzuB1 MET 332 HB2 0.03 0.05 -0.11 -0.04 2.15 2.09 1zzuB1 MET 332 HB3 0.04 -0.01 0.12 -0.04 2.03 2.14 1zzuB1 MET 332 HG2 0.03 -0.06 -0.44 -0.04 2.63 2.12 1zzuB1 MET 332 HG3 0.03 0.29 -0.22 -0.04 2.56 2.62 1zzuB1 MET 332 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 1zzuB1 GLY 333 H 0.03 0.08 -0.27 -0.55 8.43 7.73 1zzuB1 GLY 333 HA2 0.06 0.12 0.32 -0.51 4.01 4.00 1zzuB1 GLY 333 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 1zzuB1 SER 334 H 0.07 0.03 -0.48 -0.55 8.46 7.53 1zzuB1 SER 334 HA 0.15 0.26 0.88 -0.75 4.49 5.03 1zzuB1 SER 334 HB2 0.09 0.02 0.10 -0.04 3.95 4.12 1zzuB1 SER 334 HB3 0.08 -0.03 -0.06 -0.04 3.93 3.87 1zzuB1 ILE 335 H 0.08 0.48 -0.19 -0.55 8.25 8.07 1zzuB1 ILE 335 HA 0.08 0.02 0.53 -0.75 4.18 4.05 1zzuB1 ILE 335 HB 0.06 0.13 0.04 -0.04 1.89 2.08 1zzuB1 ILE 335 HG12 0.05 -0.08 0.05 -0.04 1.49 1.48 1zzuB1 ILE 335 HG13 0.04 0.00 0.02 -0.04 1.21 1.23 1zzuB1 ILE 335 HG23 0.05 -0.05 -0.25 -0.04 0.93 0.65 1zzuB1 ILE 335 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 1zzuB1 VAL 336 H 0.11 0.08 0.11 -0.55 8.24 7.99 1zzuB1 VAL 336 HA 0.26 0.13 0.36 -0.75 4.13 4.12 1zzuB1 VAL 336 HB 0.09 -0.06 0.11 -0.04 2.12 2.22 1zzuB1 VAL 336 HG13 0.17 0.00 -0.12 -0.04 0.97 0.98 1zzuB1 VAL 336 HG23 0.22 0.01 0.02 -0.04 0.95 1.16 1zzuB1 LEU 337 H 0.06 0.02 -0.18 -0.55 8.37 7.73 1zzuB1 LEU 337 HA 0.12 0.27 0.79 -0.75 4.35 4.78 1zzuB1 LEU 337 HB2 0.00 -0.05 0.18 -0.04 1.64 1.73 1zzuB1 LEU 337 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 1zzuB1 LEU 337 HG -0.05 -0.13 -0.17 -0.04 1.64 1.26 1zzuB1 LEU 337 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 1zzuB1 LEU 337 HD23 -0.41 0.06 -0.16 -0.04 0.89 0.34 1zzuB1 PRO 338 HA 0.04 0.04 0.18 -0.51 4.44 4.19 1zzuB1 PRO 338 HB2 0.03 0.06 0.02 -0.04 2.28 2.35 1zzuB1 PRO 338 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1zzuB1 PRO 338 HG2 0.03 0.10 0.01 -0.04 2.03 2.14 1zzuB1 PRO 338 HG3 0.05 -0.01 -0.06 -0.04 2.03 1.98 1zzuB1 PRO 338 HD2 0.05 0.10 -0.01 -0.04 3.68 3.78 1zzuB1 PRO 338 HD3 0.08 0.29 -0.61 -0.04 3.65 3.36 1zzuB1 VAL 348 HA -0.01 -0.09 0.16 -0.75 4.13 3.43 1zzuB1 VAL 348 HB 0.00 -0.08 -0.20 -0.04 2.12 1.80 1zzuB1 VAL 348 HG13 0.00 -0.02 0.06 -0.04 0.97 0.97 1zzuB1 VAL 348 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 1zzuB1 ARG 349 H -0.01 0.07 0.06 -0.55 8.46 8.03 1zzuB1 ARG 349 HA 0.00 0.12 0.57 -0.75 4.34 4.28 1zzuB1 ARG 349 HB2 0.00 0.05 0.06 -0.04 1.90 1.98 1zzuB1 ARG 349 HB3 0.02 -0.09 0.07 -0.04 1.80 1.76 1zzuB1 ARG 349 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1zzuB1 ARG 349 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.64 1zzuB1 ARG 349 HD2 0.00 0.16 0.02 -0.04 3.22 3.36 1zzuB1 ARG 349 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 1zzuB1 THR 350 H 0.02 0.09 0.16 -0.55 8.28 8.01 1zzuB1 THR 350 HA 0.02 0.32 0.95 -0.75 4.39 4.92 1zzuB1 THR 350 HB 0.02 -0.13 0.11 -0.04 4.32 4.27 1zzuB1 THR 350 HG23 0.02 -0.09 0.06 -0.04 1.22 1.16 1zzuB1 LYS 351 H 0.03 0.26 0.17 -0.55 8.42 8.32 1zzuB1 LYS 351 HA 0.06 0.12 0.33 -0.75 4.32 4.08 1zzuB1 LYS 351 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 1zzuB1 LYS 351 HB3 0.03 0.01 -0.03 -0.04 1.79 1.75 1zzuB1 LYS 351 HG2 0.04 0.08 0.05 -0.04 1.46 1.59 1zzuB1 LYS 351 HG3 0.02 -0.00 0.14 -0.04 1.46 1.58 1zzuB1 LYS 351 HD2 0.01 -0.05 0.04 -0.04 1.69 1.64 1zzuB1 LYS 351 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1zzuB1 LYS 351 HE2 0.02 0.07 0.07 -0.04 2.99 3.10 1zzuB1 LYS 351 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1zzuB1 ASP 352 H 0.03 0.07 -0.23 -0.55 8.40 7.72 1zzuB1 ASP 352 HA 0.03 0.07 0.38 -0.75 4.63 4.36 1zzuB1 ASP 352 HB2 0.02 0.03 0.08 -0.04 2.71 2.79 1zzuB1 ASP 352 HB3 0.02 -0.07 0.06 -0.04 2.70 2.68 1zzuB1 GLN 353 H 0.03 0.11 -0.15 -0.55 8.47 7.91 1zzuB1 GLN 353 HA 0.04 0.13 0.61 -0.75 4.36 4.38 1zzuB1 GLN 353 HB2 0.02 0.02 0.11 -0.04 2.15 2.25 1zzuB1 GLN 353 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 1zzuB1 GLN 353 HG2 0.03 0.32 0.19 -0.04 2.40 2.90 1zzuB1 GLN 353 HG3 0.02 0.04 0.00 -0.04 2.39 2.41 1zzuB1 GLN 353 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1zzuB1 GLN 353 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1zzuB1 LEU 354 H 0.06 0.33 -0.33 -0.55 8.37 7.88 1zzuB1 LEU 354 HA 0.05 0.09 0.60 -0.75 4.35 4.34 1zzuB1 LEU 354 HB2 0.07 0.04 -0.09 -0.04 1.64 1.62 1zzuB1 LEU 354 HB3 0.10 0.02 0.04 -0.04 1.64 1.75 1zzuB1 LEU 354 HG 0.16 -0.07 -0.25 -0.04 1.64 1.44 1zzuB1 LEU 354 HD13 0.12 0.00 -0.02 -0.04 0.93 0.99 1zzuB1 LEU 354 HD23 0.15 -0.00 -0.12 -0.04 0.89 0.88 1zzuB1 PHE 355 H 0.18 0.44 0.03 -0.55 8.34 8.43 1zzuB1 PHE 355 HA -0.05 0.04 0.39 -0.75 4.62 4.24 1zzuB1 PHE 355 HB2 -0.03 0.04 0.11 -0.04 3.15 3.23 1zzuB1 PHE 355 HB3 -0.02 0.09 0.07 -0.04 3.06 3.16 1zzuB1 PHE 355 HD2 -0.06 0.05 -0.12 -0.04 7.28 7.10 1zzuB1 PHE 355 HE2 -0.07 0.04 -0.01 -0.04 7.38 7.31 1zzuB1 PHE 355 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 1zzuB1 PRO 356 HA -0.09 0.04 0.50 -0.51 4.44 4.37 1zzuB1 PRO 356 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1zzuB1 PRO 356 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 1zzuB1 PRO 356 HG2 0.02 0.16 -0.04 -0.04 2.03 2.14 1zzuB1 PRO 356 HG3 0.05 0.07 0.05 -0.04 2.03 2.15 1zzuB1 PRO 356 HD2 0.09 -0.02 -0.58 -0.04 3.68 3.13 1zzuB1 PRO 356 HD3 0.15 0.17 0.06 -0.04 3.65 3.98 1zzuB1 LEU 357 H -0.02 0.35 -0.39 -0.55 8.37 7.77 1zzuB1 LEU 357 HA 0.01 0.04 0.40 -0.75 4.35 4.04 1zzuB1 LEU 357 HB2 0.03 0.23 0.03 -0.04 1.64 1.88 1zzuB1 LEU 357 HB3 0.02 -0.18 -0.21 -0.04 1.64 1.23 1zzuB1 LEU 357 HG 0.02 0.28 0.12 -0.04 1.64 2.01 1zzuB1 LEU 357 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1zzuB1 LEU 357 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1zzuB1 ALA 358 H -0.12 0.50 -0.17 -0.55 8.40 8.07 1zzuB1 ALA 358 HA 0.09 0.04 0.51 -0.75 4.34 4.23 1zzuB1 ALA 358 HB3 -0.43 0.03 0.08 -0.04 1.41 1.05 1zzuB1 LYS 359 H -0.48 0.73 -0.08 -0.55 8.42 8.03 1zzuB1 LYS 359 HA -0.24 -0.04 0.37 -0.75 4.32 3.66 1zzuB1 LYS 359 HB2 -0.78 0.03 0.10 -0.04 1.87 1.17 1zzuB1 LYS 359 HB3 -0.25 0.09 0.16 -0.04 1.79 1.76 1zzuB1 LYS 359 HG2 -0.03 0.02 -0.26 -0.04 1.46 1.15 1zzuB1 LYS 359 HG3 -0.06 -0.08 0.01 -0.04 1.46 1.29 1zzuB1 LYS 359 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.74 1zzuB1 LYS 359 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1zzuB1 LYS 359 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1zzuB1 LYS 359 HE3 0.06 0.01 -0.03 -0.04 2.99 2.98 1zzuB1 GLU 360 H -0.05 0.65 -0.14 -0.55 8.60 8.51 1zzuB1 GLU 360 HA 0.03 0.01 0.41 -0.75 4.29 4.00 1zzuB1 GLU 360 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1zzuB1 GLU 360 HB3 0.04 0.07 0.16 -0.04 1.99 2.22 1zzuB1 GLU 360 HG2 0.08 -0.01 -0.27 -0.04 2.34 2.10 1zzuB1 GLU 360 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1zzuB1 PHE 361 H 0.18 0.43 -0.29 -0.55 8.34 8.10 1zzuB1 PHE 361 HA 0.05 0.09 0.46 -0.75 4.62 4.46 1zzuB1 PHE 361 HB2 0.05 -0.06 0.17 -0.04 3.15 3.26 1zzuB1 PHE 361 HB3 0.04 0.18 0.23 -0.04 3.06 3.48 1zzuB1 PHE 361 HD2 0.09 0.07 -0.02 -0.04 7.28 7.39 1zzuB1 PHE 361 HE2 0.11 -0.01 -0.06 -0.04 7.38 7.38 1zzuB1 PHE 361 HZ 0.12 0.16 0.00 -0.04 7.32 7.56 1zzuB1 LEU 362 H 0.08 0.72 0.03 -0.55 8.37 8.65 1zzuB1 LEU 362 HA -0.20 -0.04 0.44 -0.75 4.35 3.80 1zzuB1 LEU 362 HB2 0.05 0.10 0.11 -0.04 1.64 1.86 1zzuB1 LEU 362 HB3 0.18 -0.09 0.01 -0.04 1.64 1.71 1zzuB1 LEU 362 HG 0.20 0.13 0.07 -0.04 1.64 1.99 1zzuB1 LEU 362 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1zzuB1 LEU 362 HD23 0.14 -0.03 -0.02 -0.04 0.89 0.95 1zzuB1 ASP 363 H 0.04 0.72 -0.22 -0.55 8.40 8.39 1zzuB1 ASP 363 HA 0.09 -0.09 0.44 -0.75 4.63 4.32 1zzuB1 ASP 363 HB2 0.10 0.22 0.19 -0.04 2.71 3.18 1zzuB1 ASP 363 HB3 0.27 -0.04 -0.00 -0.04 2.70 2.89 1zzuB1 GLN 364 H -0.04 0.50 -0.15 -0.55 8.47 8.23 1zzuB1 GLN 364 HA -0.05 0.02 0.43 -0.75 4.36 4.00 1zzuB1 GLN 364 HB2 -0.07 0.10 0.24 -0.04 2.15 2.37 1zzuB1 GLN 364 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1zzuB1 GLN 364 HG2 0.00 -0.04 0.07 -0.04 2.40 2.40 1zzuB1 GLN 364 HG3 0.02 0.16 0.16 -0.04 2.39 2.68 1zzuB1 GLN 364 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.98 1zzuB1 GLN 364 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1zzuB1 TYR 365 H -0.39 0.63 -0.06 -0.55 8.29 7.91 1zzuB1 TYR 365 HA -1.27 0.06 0.40 -0.75 4.56 2.99 1zzuB1 TYR 365 HB2 -1.15 0.03 0.07 -0.04 3.06 1.97 1zzuB1 TYR 365 HB3 -0.67 0.04 0.17 -0.04 2.98 2.48 1zzuB1 TYR 365 HD2 -1.19 0.04 -0.05 -0.04 7.15 5.91 1zzuB1 TYR 365 HE2 -0.48 0.02 -0.11 -0.04 6.85 6.23 1zzuB1 TYR 366 H -0.21 0.77 -0.04 -0.55 8.29 8.26 1zzuB1 TYR 366 HA -0.57 0.01 0.37 -0.75 4.56 3.62 1zzuB1 TYR 366 HB2 -0.88 0.19 0.12 -0.04 3.06 2.45 1zzuB1 TYR 366 HB3 -0.49 -0.11 -0.25 -0.04 2.98 2.08 1zzuB1 TYR 366 HD2 -0.21 0.14 -0.00 -0.04 7.15 7.05 1zzuB1 TYR 366 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1zzuB1 SER 367 H -0.09 0.58 -0.29 -0.55 8.46 8.11 1zzuB1 SER 367 HA 0.04 -0.13 0.53 -0.75 4.49 4.18 1zzuB1 SER 367 HB2 -0.08 0.19 0.17 -0.04 3.95 4.20 1zzuB1 SER 367 HB3 -0.10 -0.01 0.05 -0.04 3.93 3.84 1zzuB1 SER 368 H -0.28 0.50 -0.12 -0.55 8.46 8.01 1zzuB1 SER 368 HA -0.06 0.06 0.42 -0.75 4.49 4.15 1zzuB1 SER 368 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 1zzuB1 SER 368 HB3 -0.13 0.11 0.17 -0.04 3.93 4.04 1zzuB1 ILE 369 H -0.43 0.27 -0.34 -0.55 8.25 7.20 1zzuB1 ILE 369 HA -0.16 0.20 0.80 -0.75 4.18 4.26 1zzuB1 ILE 369 HB -0.22 -0.04 0.13 -0.04 1.89 1.72 1zzuB1 ILE 369 HG12 -0.75 0.13 0.06 -0.04 1.49 0.88 1zzuB1 ILE 369 HG13 -0.26 -0.03 -0.23 -0.04 1.21 0.66 1zzuB1 ILE 369 HG23 -0.51 0.01 -0.05 -0.04 0.93 0.34 1zzuB1 ILE 369 HD13 -0.59 -0.04 -0.06 -0.04 0.88 0.14 1zzuB1 LYS 370 H -0.11 0.44 -0.50 -0.55 8.42 7.70 1zzuB1 LYS 370 HA -0.01 0.04 0.40 -0.75 4.32 3.98 1zzuB1 LYS 370 HB2 -0.03 0.12 0.13 -0.04 1.87 2.06 1zzuB1 LYS 370 HB3 -0.01 -0.08 0.21 -0.04 1.79 1.87 1zzuB1 LYS 370 HG2 -0.04 0.03 -0.32 -0.04 1.46 1.09 1zzuB1 LYS 370 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1zzuB1 LYS 370 HD2 -0.02 -0.09 0.08 -0.04 1.69 1.62 1zzuB1 LYS 370 HD3 -0.04 0.32 0.05 -0.04 1.68 1.96 1zzuB1 LYS 370 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.88 1zzuB1 LYS 370 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 1zzuB1 ARG 371 H -0.01 0.69 0.04 -0.55 8.46 8.63 1zzuB1 ARG 371 HA 0.05 0.20 0.76 -0.75 4.34 4.60 1zzuB1 ARG 371 HB2 0.15 0.01 -0.00 -0.04 1.90 2.02 1zzuB1 ARG 371 HB3 0.14 -0.23 0.17 -0.04 1.80 1.83 1zzuB1 ARG 371 HG2 -0.02 0.31 -0.48 -0.04 1.67 1.44 1zzuB1 ARG 371 HG3 0.02 -0.09 -0.06 -0.04 1.67 1.50 1zzuB1 ARG 371 HD2 0.04 -0.20 0.06 -0.04 3.22 3.08 1zzuB1 ARG 371 HD3 0.02 0.22 0.12 -0.04 3.22 3.55 1zzuB1 PHE 372 H 0.18 0.18 -0.06 -0.55 8.34 8.08 1zzuB1 PHE 372 HA 0.05 -0.03 0.35 -0.75 4.62 4.24 1zzuB1 PHE 372 HB2 -0.03 0.03 0.01 -0.04 3.15 3.11 1zzuB1 PHE 372 HB3 0.01 0.04 0.06 -0.04 3.06 3.13 1zzuB1 PHE 372 HD2 0.00 0.05 -0.12 -0.04 7.28 7.18 1zzuB1 PHE 372 HE2 0.05 0.00 -0.03 -0.04 7.38 7.37 1zzuB1 PHE 372 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1zzuB1 GLY 373 H 0.05 0.10 0.18 -0.55 8.43 8.22 1zzuB1 GLY 373 HA2 -0.41 -0.00 0.34 -0.51 4.01 3.43 1zzuB1 GLY 373 HA3 -0.12 0.14 0.48 -0.51 4.01 3.99 1zzuB1 SER 374 H -0.02 0.41 -0.37 -0.55 8.46 7.94 1zzuB1 SER 374 HA -0.03 0.17 0.42 -0.75 4.49 4.29 1zzuB1 SER 374 HB2 -0.00 -0.10 0.19 -0.04 3.95 4.00 1zzuB1 SER 374 HB3 0.02 0.17 0.06 -0.04 3.93 4.15 1zzuB1 LYS 375 H -0.04 0.21 0.19 -0.55 8.42 8.23 1zzuB1 LYS 375 HA -0.08 0.14 0.48 -0.75 4.32 4.11 1zzuB1 LYS 375 HB2 -0.03 0.07 0.15 -0.04 1.87 2.02 1zzuB1 LYS 375 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 1zzuB1 LYS 375 HG2 -0.04 -0.04 -0.07 -0.04 1.46 1.28 1zzuB1 LYS 375 HG3 -0.04 0.03 0.07 -0.04 1.46 1.47 1zzuB1 LYS 375 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1zzuB1 LYS 375 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1zzuB1 LYS 375 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1zzuB1 LYS 375 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 1zzuB1 ALA 376 H -0.03 0.11 -0.06 -0.55 8.40 7.88 1zzuB1 ALA 376 HA -0.01 0.09 0.40 -0.75 4.34 4.07 1zzuB1 ALA 376 HB3 0.09 0.03 0.06 -0.04 1.41 1.56 1zzuB1 HIS 377 H -0.19 0.08 -0.37 -0.55 8.41 7.38 1zzuB1 HIS 377 HA -1.57 0.06 0.39 -0.75 4.63 2.75 1zzuB1 HIS 377 HB2 -0.70 0.15 0.11 -0.04 3.26 2.78 1zzuB1 HIS 377 HB3 -0.43 0.13 0.10 -0.04 3.20 2.96 1zzuB1 HIS 377 HD2 -0.48 -0.07 -0.01 -0.04 6.97 6.36 1zzuB1 HIS 377 HE1 -0.90 0.08 0.03 -0.04 7.75 6.92 1zzuB1 MET 378 H -0.25 0.59 -0.14 -0.55 8.47 8.13 1zzuB1 MET 378 HA -0.33 0.02 0.40 -0.75 4.52 3.87 1zzuB1 MET 378 HB2 -0.15 0.04 0.13 -0.04 2.15 2.12 1zzuB1 MET 378 HB3 -0.16 -0.03 0.02 -0.04 2.03 1.83 1zzuB1 MET 378 HG2 -0.30 0.19 -0.05 -0.04 2.63 2.43 1zzuB1 MET 378 HG3 -0.18 0.02 -0.03 -0.04 2.56 2.33 1zzuB1 MET 378 HE3 -0.94 -0.02 -0.12 -0.04 2.10 0.98 1zzuB1 ASP 379 H -0.11 0.69 -0.15 -0.55 8.40 8.28 1zzuB1 ASP 379 HA -0.05 0.02 0.42 -0.75 4.63 4.27 1zzuB1 ASP 379 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1zzuB1 ASP 379 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.60 1zzuB1 ARG 380 H -0.07 0.53 -0.20 -0.55 8.46 8.16 1zzuB1 ARG 380 HA 0.04 0.00 0.47 -0.75 4.34 4.10 1zzuB1 ARG 380 HB2 0.11 0.05 0.14 -0.04 1.90 2.15 1zzuB1 ARG 380 HB3 -0.02 0.12 0.17 -0.04 1.80 2.03 1zzuB1 ARG 380 HG2 0.32 -0.03 -0.01 -0.04 1.67 1.92 1zzuB1 ARG 380 HG3 0.14 -0.00 -0.17 -0.04 1.67 1.59 1zzuB1 ARG 380 HD2 0.09 -0.04 0.09 -0.04 3.22 3.33 1zzuB1 ARG 380 HD3 0.13 -0.00 0.03 -0.04 3.22 3.34 1zzuB1 LEU 381 H -0.05 0.56 -0.10 -0.55 8.37 8.23 1zzuB1 LEU 381 HA 0.06 0.01 0.39 -0.75 4.35 4.05 1zzuB1 LEU 381 HB2 -0.05 0.12 0.14 -0.04 1.64 1.81 1zzuB1 LEU 381 HB3 0.15 -0.04 0.01 -0.04 1.64 1.72 1zzuB1 LEU 381 HG -0.10 0.19 0.03 -0.04 1.64 1.72 1zzuB1 LEU 381 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.67 1zzuB1 LEU 381 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1zzuB1 GLU 382 H -0.02 0.52 -0.21 -0.55 8.60 8.35 1zzuB1 GLU 382 HA -0.03 0.00 0.43 -0.75 4.29 3.94 1zzuB1 GLU 382 HB2 -0.05 0.05 0.13 -0.04 2.09 2.18 1zzuB1 GLU 382 HB3 -0.03 0.13 0.19 -0.04 1.99 2.24 1zzuB1 GLU 382 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1zzuB1 GLU 382 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.13 1zzuB1 GLU 383 H 0.01 0.67 -0.06 -0.55 8.60 8.68 1zzuB1 GLU 383 HA 0.01 -0.00 0.41 -0.75 4.29 3.96 1zzuB1 GLU 383 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 1zzuB1 GLU 383 HB3 0.04 0.09 0.20 -0.04 1.99 2.28 1zzuB1 GLU 383 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.17 1zzuB1 GLU 383 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1zzuB1 VAL 384 H 0.05 0.64 -0.14 -0.55 8.24 8.24 1zzuB1 VAL 384 HA 0.03 0.01 0.49 -0.75 4.13 3.92 1zzuB1 VAL 384 HB 0.02 0.10 0.13 -0.04 2.12 2.33 1zzuB1 VAL 384 HG13 -0.55 -0.02 -0.15 -0.04 0.97 0.21 1zzuB1 VAL 384 HG23 0.01 0.03 0.02 -0.04 0.95 0.96 1zzuB1 ASN 385 H 0.13 0.67 -0.07 -0.55 8.53 8.72 1zzuB1 ASN 385 HA -0.04 -0.02 0.42 -0.75 4.76 4.37 1zzuB1 ASN 385 HB2 -0.36 0.08 0.15 -0.04 2.88 2.72 1zzuB1 ASN 385 HB3 -0.16 0.09 0.20 -0.04 2.79 2.87 1zzuB1 ASN 385 HD21 -0.36 -0.02 -0.03 -0.04 7.03 6.57 1zzuB1 ASN 385 HD22 -0.30 0.01 -0.01 -0.04 7.74 7.40 1zzuB1 LYS 386 H -0.03 0.64 -0.12 -0.55 8.42 8.35 1zzuB1 LYS 386 HA -0.04 -0.01 0.39 -0.75 4.32 3.90 1zzuB1 LYS 386 HB2 -0.00 0.14 0.15 -0.04 1.87 2.11 1zzuB1 LYS 386 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1zzuB1 LYS 386 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1zzuB1 LYS 386 HG3 -0.05 0.12 0.09 -0.04 1.46 1.58 1zzuB1 LYS 386 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1zzuB1 LYS 386 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.56 1zzuB1 LYS 386 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1zzuB1 LYS 386 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1zzuB1 GLU 387 H 0.03 0.40 -0.27 -0.55 8.60 8.22 1zzuB1 GLU 387 HA 0.04 -0.01 0.49 -0.75 4.29 4.06 1zzuB1 GLU 387 HB2 0.07 0.14 0.22 -0.04 2.09 2.48 1zzuB1 GLU 387 HB3 0.11 0.08 0.21 -0.04 1.99 2.35 1zzuB1 GLU 387 HG2 0.10 0.11 0.04 -0.04 2.34 2.55 1zzuB1 GLU 387 HG3 0.06 -0.04 0.09 -0.04 2.34 2.42 1zzuB1 ILE 388 H 0.06 0.59 -0.07 -0.55 8.25 8.28 1zzuB1 ILE 388 HA 0.09 0.09 0.39 -0.75 4.18 4.00 1zzuB1 ILE 388 HB 0.07 0.09 0.16 -0.04 1.89 2.17 1zzuB1 ILE 388 HG12 0.19 -0.07 -0.28 -0.04 1.49 1.29 1zzuB1 ILE 388 HG13 0.07 0.19 -0.04 -0.04 1.21 1.40 1zzuB1 ILE 388 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 1zzuB1 ILE 388 HD13 0.10 -0.04 -0.18 -0.04 0.88 0.72 1zzuB1 GLU 389 H -0.01 0.57 -0.00 -0.55 8.60 8.61 1zzuB1 GLU 389 HA -0.00 -0.02 0.37 -0.75 4.29 3.89 1zzuB1 GLU 389 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.03 1zzuB1 GLU 389 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.98 1zzuB1 GLU 389 HG2 -0.04 0.11 0.20 -0.04 2.34 2.57 1zzuB1 GLU 389 HG3 -0.02 0.10 -0.06 -0.04 2.34 2.31 1zzuB1 SER 390 H 0.01 0.34 -0.42 -0.55 8.46 7.84 1zzuB1 SER 390 HA 0.00 0.04 0.60 -0.75 4.49 4.39 1zzuB1 SER 390 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 1zzuB1 SER 390 HB3 0.02 0.12 0.24 -0.04 3.93 4.27 1zzuB1 THR 391 H 0.03 0.78 0.18 -0.55 8.28 8.73 1zzuB1 THR 391 HA 0.02 0.19 1.00 -0.75 4.39 4.84 1zzuB1 THR 391 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1zzuB1 THR 391 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.13 1zzuB1 SER 392 H 0.03 0.69 0.15 -0.55 8.46 8.78 1zzuB1 SER 392 HA 0.04 0.03 0.38 -0.75 4.49 4.19 1zzuB1 SER 392 HB2 0.02 -0.02 -0.35 -0.04 3.95 3.56 1zzuB1 SER 392 HB3 0.02 0.12 0.25 -0.04 3.93 4.28 1zzuB1 THR 393 H 0.07 0.20 -0.33 -0.55 8.28 7.67 1zzuB1 THR 393 HA 0.13 0.10 0.51 -0.75 4.39 4.38 1zzuB1 THR 393 HB 0.01 0.13 -0.21 -0.04 4.32 4.20 1zzuB1 THR 393 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 1zzuB1 TYR 394 H -0.02 0.33 0.14 -0.55 8.29 8.20 1zzuB1 TYR 394 HA 0.02 0.09 0.43 -0.75 4.56 4.35 1zzuB1 TYR 394 HB2 0.05 -0.02 0.10 -0.04 3.06 3.15 1zzuB1 TYR 394 HB3 0.05 0.11 -0.24 -0.04 2.98 2.86 1zzuB1 TYR 394 HD2 0.04 0.02 -0.24 -0.04 7.15 6.94 1zzuB1 TYR 394 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 1zzuB1 GLN 395 H 0.14 0.17 0.11 -0.55 8.47 8.35 1zzuB1 GLN 395 HA -0.11 0.17 0.89 -0.75 4.36 4.56 1zzuB1 GLN 395 HB2 0.05 -0.03 0.06 -0.04 2.15 2.18 1zzuB1 GLN 395 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 1zzuB1 GLN 395 HG2 0.01 -0.04 -0.15 -0.04 2.40 2.19 1zzuB1 GLN 395 HG3 0.01 0.02 -0.04 -0.04 2.39 2.34 1zzuB1 GLN 395 HE21 -0.05 0.03 -0.06 -0.04 6.97 6.85 1zzuB1 GLN 395 HE22 -0.03 -0.02 -0.18 -0.04 7.69 7.42 1zzuB1 LEU 396 H -0.04 0.15 0.10 -0.55 8.37 8.04 1zzuB1 LEU 396 HA 0.11 0.08 0.57 -0.75 4.35 4.36 1zzuB1 LEU 396 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1zzuB1 LEU 396 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 1zzuB1 LEU 396 HG -0.13 0.03 -0.06 -0.04 1.64 1.44 1zzuB1 LEU 396 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1zzuB1 LEU 396 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1zzuB1 LYS 397 H 0.04 0.09 0.15 -0.55 8.42 8.16 1zzuB1 LYS 397 HA 0.02 0.18 0.55 -0.75 4.32 4.32 1zzuB1 LYS 397 HB2 -0.05 -0.13 0.10 -0.04 1.87 1.75 1zzuB1 LYS 397 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 1zzuB1 LYS 397 HG2 0.06 0.05 0.08 -0.04 1.46 1.60 1zzuB1 LYS 397 HG3 0.05 0.03 0.04 -0.04 1.46 1.54 1zzuB1 LYS 397 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 1zzuB1 LYS 397 HD3 0.05 0.07 -0.07 -0.04 1.68 1.69 1zzuB1 LYS 397 HE2 0.07 0.04 -0.01 -0.04 2.99 3.05 1zzuB1 LYS 397 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 1zzuB1 ASP 398 H -0.00 0.21 0.15 -0.55 8.40 8.20 1zzuB1 ASP 398 HA -0.03 0.11 0.34 -0.75 4.63 4.30 1zzuB1 ASP 398 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1zzuB1 ASP 398 HB3 -0.02 0.08 0.02 -0.04 2.70 2.74 1zzuB1 THR 399 H -0.03 0.08 -0.17 -0.55 8.28 7.61 1zzuB1 THR 399 HA 0.01 0.14 0.41 -0.75 4.39 4.20 1zzuB1 THR 399 HB 0.07 0.09 -0.03 -0.04 4.32 4.41 1zzuB1 THR 399 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 1zzuB1 GLU 400 H -0.17 0.06 -0.30 -0.55 8.60 7.64 1zzuB1 GLU 400 HA -0.43 0.10 0.40 -0.75 4.29 3.61 1zzuB1 GLU 400 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1zzuB1 GLU 400 HB3 0.17 0.05 -0.01 -0.04 1.99 2.16 1zzuB1 GLU 400 HG2 -0.91 0.07 -0.01 -0.04 2.34 1.45 1zzuB1 GLU 400 HG3 -0.44 -0.10 0.01 -0.04 2.34 1.77 1zzuB1 LEU 401 H -0.03 0.46 -0.24 -0.55 8.37 8.01 1zzuB1 LEU 401 HA -0.09 0.04 0.36 -0.75 4.35 3.90 1zzuB1 LEU 401 HB2 -0.09 0.00 -0.04 -0.04 1.64 1.48 1zzuB1 LEU 401 HB3 -0.08 0.12 0.08 -0.04 1.64 1.72 1zzuB1 LEU 401 HG -0.20 0.02 -0.26 -0.04 1.64 1.16 1zzuB1 LEU 401 HD13 -0.47 -0.00 -0.06 -0.04 0.93 0.36 1zzuB1 LEU 401 HD23 -0.16 0.00 -0.08 -0.04 0.89 0.61 1zzuB1 ILE 402 H -0.01 0.48 -0.14 -0.55 8.25 8.03 1zzuB1 ILE 402 HA -0.01 0.03 0.35 -0.75 4.18 3.79 1zzuB1 ILE 402 HB 0.05 0.06 0.16 -0.04 1.89 2.12 1zzuB1 ILE 402 HG12 -0.05 -0.01 0.03 -0.04 1.49 1.42 1zzuB1 ILE 402 HG13 -0.04 0.07 0.08 -0.04 1.21 1.28 1zzuB1 ILE 402 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 1zzuB1 ILE 402 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1zzuB1 TYR 403 H 0.21 0.51 -0.11 -0.55 8.29 8.36 1zzuB1 TYR 403 HA 0.25 0.06 0.39 -0.75 4.56 4.50 1zzuB1 TYR 403 HB2 0.23 0.01 0.10 -0.04 3.06 3.36 1zzuB1 TYR 403 HB3 0.08 0.00 0.15 -0.04 2.98 3.18 1zzuB1 TYR 403 HD2 0.19 0.01 -0.09 -0.04 7.15 7.22 1zzuB1 TYR 403 HE2 -0.20 0.02 -0.04 -0.04 6.85 6.59 1zzuB1 GLY 404 H 0.26 0.54 -0.31 -0.55 8.43 8.37 1zzuB1 GLY 404 HA2 0.16 0.00 0.38 -0.51 4.01 4.04 1zzuB1 GLY 404 HA3 0.04 0.02 0.28 -0.51 4.01 3.84 1zzuB1 ALA 405 H -0.03 0.63 -0.10 -0.55 8.40 8.36 1zzuB1 ALA 405 HA -0.13 0.00 0.37 -0.75 4.34 3.82 1zzuB1 ALA 405 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1zzuB1 LYS 406 H 0.10 0.57 -0.16 -0.55 8.42 8.38 1zzuB1 LYS 406 HA 0.31 0.04 0.39 -0.75 4.32 4.31 1zzuB1 LYS 406 HB2 0.24 0.07 0.13 -0.04 1.87 2.28 1zzuB1 LYS 406 HB3 0.46 -0.05 -0.04 -0.04 1.79 2.12 1zzuB1 LYS 406 HG2 0.15 0.02 0.05 -0.04 1.46 1.65 1zzuB1 LYS 406 HG3 0.11 0.04 0.03 -0.04 1.46 1.60 1zzuB1 LYS 406 HD2 0.11 -0.08 -0.05 -0.04 1.69 1.63 1zzuB1 LYS 406 HD3 -0.08 -0.04 0.05 -0.04 1.68 1.58 1zzuB1 LYS 406 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 1zzuB1 LYS 406 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 1zzuB1 HIS 407 H 0.07 0.50 -0.24 -0.55 8.41 8.20 1zzuB1 HIS 407 HA -0.33 0.02 0.50 -0.75 4.63 4.07 1zzuB1 HIS 407 HB2 -0.31 0.08 0.14 -0.04 3.26 3.13 1zzuB1 HIS 407 HB3 -0.23 0.02 -0.02 -0.04 3.20 2.93 1zzuB1 HIS 407 HD2 -0.28 0.02 -0.02 -0.04 6.97 6.64 1zzuB1 HIS 407 HE1 0.16 -0.03 -0.02 -0.04 7.75 7.81 1zzuB1 ALA 408 H -0.07 0.43 -0.31 -0.55 8.40 7.90 1zzuB1 ALA 408 HA -0.17 0.29 0.05 -0.75 4.34 3.77 1zzuB1 ALA 408 HB3 -0.70 -0.00 -0.15 -0.04 1.41 0.51 1zzuB1 TRP 409 H 0.26 0.41 -0.35 -0.55 7.97 7.74 1zzuB1 TRP 409 HA 0.06 -0.02 0.45 -0.75 4.62 4.36 1zzuB1 TRP 409 HB2 0.06 0.01 0.04 -0.04 3.23 3.30 1zzuB1 TRP 409 HB3 0.07 0.21 0.14 -0.04 3.23 3.61 1zzuB1 TRP 409 HD1 -0.09 -0.01 0.03 -0.04 7.22 7.12 1zzuB1 TRP 409 HE1 -0.11 -0.15 -0.26 -0.04 10.20 9.64 1zzuB1 TRP 409 HE3 0.01 0.09 -0.03 -0.04 7.59 7.63 1zzuB1 TRP 409 HZ2 -0.23 -0.01 -0.18 -0.04 7.44 6.97 1zzuB1 TRP 409 HZ3 -0.06 0.01 -0.17 -0.04 7.13 6.87 1zzuB1 TRP 409 HH2 -0.20 -0.00 -0.18 -0.04 7.19 6.76 1zzuB1 ARG 410 H -0.13 0.54 -0.04 -0.55 8.46 8.27 1zzuB1 ARG 410 HA -0.54 -0.04 0.37 -0.75 4.34 3.37 1zzuB1 ARG 410 HB2 -1.43 0.03 0.09 -0.04 1.90 0.55 1zzuB1 ARG 410 HB3 -0.79 0.11 0.09 -0.04 1.80 1.16 1zzuB1 ARG 410 HG2 -0.74 0.02 -0.08 -0.04 1.67 0.83 1zzuB1 ARG 410 HG3 -1.69 -0.05 0.04 -0.04 1.67 -0.08 1zzuB1 ARG 410 HD2 -3.28 -0.03 -0.05 -0.04 3.22 -0.18 1zzuB1 ARG 410 HD3 -1.05 0.02 -0.05 -0.04 3.22 2.10 1zzuB1 ASN 411 H -0.13 0.50 -0.50 -0.55 8.53 7.84 1zzuB1 ASN 411 HA -0.14 0.09 0.62 -0.75 4.76 4.57 1zzuB1 ASN 411 HB2 -0.08 0.17 0.11 -0.04 2.88 3.05 1zzuB1 ASN 411 HB3 -0.07 -0.18 0.16 -0.04 2.79 2.65 1zzuB1 ASN 411 HD21 -0.01 -0.08 -0.35 -0.04 7.03 6.55 1zzuB1 ASN 411 HD22 -0.05 0.41 -0.38 -0.04 7.74 7.68 1zzuB1 ALA 412 H 0.05 0.53 -0.35 -0.55 8.40 8.08 1zzuB1 ALA 412 HA -0.02 -0.01 0.55 -0.75 4.34 4.10 1zzuB1 ALA 412 HB3 0.11 0.00 0.18 -0.04 1.41 1.67 1zzuB1 SER 413 H -0.08 0.25 0.29 -0.55 8.46 8.37 1zzuB1 SER 413 HA -0.02 0.37 0.29 -0.75 4.49 4.38 1zzuB1 SER 413 HB2 -0.06 -0.23 -0.27 -0.04 3.95 3.34 1zzuB1 SER 413 HB3 -0.13 0.18 -0.02 -0.04 3.93 3.91 1zzuB1 ARG 414 H -0.12 0.09 -0.34 -0.55 8.46 7.54 1zzuB1 ARG 414 HA 0.01 0.11 0.69 -0.75 4.34 4.39 1zzuB1 ARG 414 HB2 -0.33 0.02 0.00 -0.04 1.90 1.55 1zzuB1 ARG 414 HB3 -0.15 0.00 0.08 -0.04 1.80 1.69 1zzuB1 ARG 414 HG2 -0.45 -0.04 -0.02 -0.04 1.67 1.12 1zzuB1 ARG 414 HG3 -0.36 -0.05 -0.08 -0.04 1.67 1.14 1zzuB1 ARG 414 HD2 -0.85 0.03 -0.01 -0.04 3.22 2.34 1zzuB1 ARG 414 HD3 -2.56 -0.01 -0.01 -0.04 3.22 0.60 1zzuB1 CYS 415 H 0.01 0.56 -0.27 -0.55 8.50 8.26 1zzuB1 CYS 415 HA 0.05 0.08 0.82 -0.75 4.58 4.78 1zzuB1 CYS 415 HB2 0.07 -0.02 0.01 -0.04 2.97 2.99 1zzuB1 CYS 415 HB3 0.17 0.27 0.16 -0.04 2.97 3.52 1zzuB1 VAL 416 H -0.03 0.20 0.16 -0.55 8.24 8.01 1zzuB1 VAL 416 HA -0.56 0.19 0.51 -0.75 4.13 3.51 1zzuB1 VAL 416 HB -0.21 0.15 0.10 -0.04 2.12 2.12 1zzuB1 VAL 416 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1zzuB1 VAL 416 HG23 -0.18 0.00 0.03 -0.04 0.95 0.75 1zzuB1 GLY 417 H 0.09 0.09 -0.28 -0.55 8.43 7.78 1zzuB1 GLY 417 HA2 0.08 0.17 0.68 -0.51 4.01 4.44 1zzuB1 GLY 417 HA3 0.06 0.03 0.29 -0.51 4.01 3.89 1zzuB1 ARG 418 H 0.13 0.32 -0.46 -0.55 8.46 7.89 1zzuB1 ARG 418 HA -0.51 0.05 0.22 -0.75 4.34 3.35 1zzuB1 ARG 418 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 1zzuB1 ARG 418 HB3 -0.30 0.02 0.06 -0.04 1.80 1.53 1zzuB1 ARG 418 HG2 -0.19 -0.02 -0.08 -0.04 1.67 1.33 1zzuB1 ARG 418 HG3 0.15 -0.11 -0.03 -0.04 1.67 1.63 1zzuB1 ARG 418 HD2 -0.01 0.09 0.04 -0.04 3.22 3.29 1zzuB1 ARG 418 HD3 0.06 0.09 0.02 -0.04 3.22 3.36 1zzuB1 ILE 419 H -0.18 0.13 -0.51 -0.55 8.25 7.13 1zzuB1 ILE 419 HA -0.48 0.09 0.37 -0.75 4.18 3.41 1zzuB1 ILE 419 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 1zzuB1 ILE 419 HG12 0.00 0.01 0.03 -0.04 1.49 1.50 1zzuB1 ILE 419 HG13 0.11 -0.00 0.07 -0.04 1.21 1.35 1zzuB1 ILE 419 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1zzuB1 ILE 419 HD13 0.07 0.02 -0.00 -0.04 0.88 0.92 1zzuB1 GLN 420 H -0.25 0.37 -0.38 -0.55 8.47 7.67 1zzuB1 GLN 420 HA -0.18 0.13 0.56 -0.75 4.36 4.11 1zzuB1 GLN 420 HB2 -0.02 0.14 0.02 -0.04 2.15 2.24 1zzuB1 GLN 420 HB3 0.08 -0.02 0.07 -0.04 2.02 2.11 1zzuB1 GLN 420 HG2 0.08 -0.08 -0.07 -0.04 2.40 2.29 1zzuB1 GLN 420 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.35 1zzuB1 GLN 420 HE21 0.23 0.02 -0.04 -0.04 6.97 7.13 1zzuB1 GLN 420 HE22 0.26 -0.05 -0.08 -0.04 7.69 7.78 1zzuB1 TRP 421 H -0.58 0.57 -0.35 -0.55 7.97 7.06 1zzuB1 TRP 421 HA -2.23 0.01 0.19 -0.75 4.62 1.84 1zzuB1 TRP 421 HB2 -0.78 0.02 0.03 -0.04 3.23 2.46 1zzuB1 TRP 421 HB3 -1.14 0.08 0.08 -0.04 3.23 2.21 1zzuB1 TRP 421 HD1 -0.36 0.31 0.07 -0.04 7.22 7.21 1zzuB1 TRP 421 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.09 1zzuB1 TRP 421 HE3 -0.33 0.05 -0.29 -0.04 7.59 6.98 1zzuB1 TRP 421 HZ2 -0.10 0.00 -0.03 -0.04 7.44 7.28 1zzuB1 TRP 421 HZ3 -0.39 -0.04 -0.15 -0.04 7.13 6.51 1zzuB1 TRP 421 HH2 -0.09 -0.00 -0.04 -0.04 7.19 7.02 1zzuB1 SER 422 H -1.57 0.16 -0.20 -0.55 8.46 6.31 1zzuB1 SER 422 HA -1.02 0.09 0.48 -0.75 4.49 3.28 1zzuB1 SER 422 HB2 -0.73 -0.00 0.09 -0.04 3.95 3.27 1zzuB1 SER 422 HB3 -1.87 0.00 0.06 -0.04 3.93 2.08 1zzuB1 LYS 423 H -0.32 0.46 -0.35 -0.55 8.42 7.65 1zzuB1 LYS 423 HA -0.10 0.20 0.80 -0.75 4.32 4.47 1zzuB1 LYS 423 HB2 0.02 0.09 0.10 -0.04 1.87 2.03 1zzuB1 LYS 423 HB3 0.04 -0.03 0.17 -0.04 1.79 1.93 1zzuB1 LYS 423 HG2 -0.06 -0.00 -0.04 -0.04 1.46 1.31 1zzuB1 LYS 423 HG3 -0.19 -0.10 -0.20 -0.04 1.46 0.92 1zzuB1 LYS 423 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 1zzuB1 LYS 423 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1zzuB1 LYS 423 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.84 1zzuB1 LYS 423 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.75 1zzuB1 LEU 424 H 0.08 0.24 -0.38 -0.55 8.37 7.76 1zzuB1 LEU 424 HA 0.19 0.05 0.28 -0.75 4.35 4.11 1zzuB1 LEU 424 HB2 0.58 0.04 -0.02 -0.04 1.64 2.20 1zzuB1 LEU 424 HB3 0.19 -0.00 -0.02 -0.04 1.64 1.77 1zzuB1 LEU 424 HG 0.03 -0.01 -0.57 -0.04 1.64 1.05 1zzuB1 LEU 424 HD13 -0.05 -0.01 -0.32 -0.04 0.93 0.51 1zzuB1 LEU 424 HD23 0.19 -0.02 -0.27 -0.04 0.89 0.75 1zzuB1 GLN 425 H 0.01 0.50 0.17 -0.55 8.47 8.61 1zzuB1 GLN 425 HA -0.18 0.07 0.73 -0.75 4.36 4.23 1zzuB1 GLN 425 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 1zzuB1 GLN 425 HB3 -0.12 0.13 0.28 -0.04 2.02 2.27 1zzuB1 GLN 425 HG2 -1.17 0.00 -0.06 -0.04 2.40 1.13 1zzuB1 GLN 425 HG3 -1.52 -0.08 -0.33 -0.04 2.39 0.42 1zzuB1 GLN 425 HE21 -0.31 -0.04 -0.01 -0.04 6.97 6.57 1zzuB1 GLN 425 HE22 -0.96 -0.02 -0.17 -0.04 7.69 6.50 1zzuB1 VAL 426 H -0.28 0.18 0.13 -0.55 8.24 7.72 1zzuB1 VAL 426 HA -0.24 0.24 0.95 -0.75 4.13 4.33 1zzuB1 VAL 426 HB -0.14 -0.05 0.10 -0.04 2.12 1.99 1zzuB1 VAL 426 HG13 -0.12 -0.03 -0.28 -0.04 0.97 0.50 1zzuB1 VAL 426 HG23 -0.05 0.05 -0.17 -0.04 0.95 0.73 1zzuB1 PHE 427 H -0.16 0.91 0.39 -0.55 8.34 8.93 1zzuB1 PHE 427 HA -0.12 0.10 0.85 -0.75 4.62 4.70 1zzuB1 PHE 427 HB2 -0.14 0.02 0.19 -0.04 3.15 3.18 1zzuB1 PHE 427 HB3 -0.07 -0.03 -0.04 -0.04 3.06 2.87 1zzuB1 PHE 427 HD2 -0.19 -0.01 -0.10 -0.04 7.28 6.94 1zzuB1 PHE 427 HE2 -0.37 0.02 -0.08 -0.04 7.38 6.91 1zzuB1 PHE 427 HZ -1.53 0.03 -0.08 -0.04 7.32 5.70 1zzuB1 ASP 428 H 0.02 0.21 0.12 -0.55 8.40 8.20 1zzuB1 ASP 428 HA -0.16 0.12 0.67 -0.75 4.63 4.50 1zzuB1 ASP 428 HB2 -0.07 0.05 0.06 -0.04 2.71 2.72 1zzuB1 ASP 428 HB3 -0.02 0.01 0.22 -0.04 2.70 2.87 1zzuB1 ALA 429 H -0.38 0.59 0.25 -0.55 8.40 8.30 1zzuB1 ALA 429 HA -0.64 0.14 0.86 -0.75 4.34 3.94 1zzuB1 ALA 429 HB3 -1.33 0.01 -0.12 -0.04 1.41 -0.07 1zzuB1 ARG 430 H -0.15 0.10 -0.22 -0.55 8.46 7.64 1zzuB1 ARG 430 HA -0.12 0.13 0.43 -0.75 4.34 4.03 1zzuB1 ARG 430 HB2 -0.04 -0.03 0.01 -0.04 1.90 1.80 1zzuB1 ARG 430 HB3 -0.02 0.01 0.08 -0.04 1.80 1.84 1zzuB1 ARG 430 HG2 0.05 0.05 -0.21 -0.04 1.67 1.53 1zzuB1 ARG 430 HG3 -0.09 0.04 -0.07 -0.04 1.67 1.50 1zzuB1 ARG 430 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 1zzuB1 ARG 430 HD3 0.06 0.02 -0.06 -0.04 3.22 3.21 1zzuB1 ASP 431 H -0.01 0.05 -0.45 -0.55 8.40 7.44 1zzuB1 ASP 431 HA 0.04 0.20 0.68 -0.75 4.63 4.80 1zzuB1 ASP 431 HB2 0.07 0.01 0.10 -0.04 2.71 2.85 1zzuB1 ASP 431 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.68 1zzuB1 CYS 432 H 0.03 0.35 -0.35 -0.55 8.50 7.99 1zzuB1 CYS 432 HA 0.26 -0.04 0.44 -0.75 4.58 4.49 1zzuB1 CYS 432 HB2 0.25 0.02 0.07 -0.04 2.97 3.26 1zzuB1 CYS 432 HB3 0.20 0.11 0.09 -0.04 2.97 3.33 1zzuB1 THR 433 H 0.22 -0.07 0.21 -0.55 8.28 8.09 1zzuB1 THR 433 HA 0.40 0.33 1.05 -0.75 4.39 5.42 1zzuB1 THR 433 HB 0.14 0.01 0.09 -0.04 4.32 4.53 1zzuB1 THR 433 HG23 0.13 0.06 -0.20 -0.04 1.22 1.17 1zzuB1 THR 434 H 0.19 -0.01 0.19 -0.55 8.28 8.10 1zzuB1 THR 434 HA 0.06 0.37 0.93 -0.75 4.39 5.00 1zzuB1 THR 434 HB 0.14 -0.02 0.16 -0.04 4.32 4.55 1zzuB1 THR 434 HG23 0.09 0.05 -0.15 -0.04 1.22 1.17 1zzuB1 ALA 435 H 0.07 0.30 0.15 -0.55 8.40 8.37 1zzuB1 ALA 435 HA -0.03 0.10 0.30 -0.75 4.34 3.95 1zzuB1 ALA 435 HB3 0.14 0.06 0.06 -0.04 1.41 1.63 1zzuB1 HIS 436 H 0.26 0.12 -0.10 -0.55 8.41 8.14 1zzuB1 HIS 436 HA -0.28 0.15 0.44 -0.75 4.63 4.18 1zzuB1 HIS 436 HB2 0.09 -0.05 0.06 -0.04 3.26 3.33 1zzuB1 HIS 436 HB3 0.09 0.05 -0.04 -0.04 3.20 3.26 1zzuB1 HIS 436 HD2 0.17 -0.07 0.04 -0.04 6.97 7.07 1zzuB1 HIS 436 HE1 0.11 0.05 0.01 -0.04 7.75 7.88 1zzuB1 GLY 437 H 0.15 0.02 -0.38 -0.55 8.43 7.66 1zzuB1 GLY 437 HA2 0.10 0.09 0.40 -0.51 4.01 4.10 1zzuB1 GLY 437 HA3 0.18 -0.03 0.30 -0.51 4.01 3.94 1zzuB1 MET 438 H 0.05 0.36 -0.22 -0.55 8.47 8.10 1zzuB1 MET 438 HA 0.28 0.04 0.36 -0.75 4.52 4.45 1zzuB1 MET 438 HB2 -0.15 0.10 0.07 -0.04 2.15 2.14 1zzuB1 MET 438 HB3 -0.34 0.00 -0.07 -0.04 2.03 1.58 1zzuB1 MET 438 HG2 -0.85 0.01 -0.08 -0.04 2.63 1.67 1zzuB1 MET 438 HG3 -0.01 0.08 -0.10 -0.04 2.56 2.49 1zzuB1 MET 438 HE3 -0.45 0.03 -0.14 -0.04 2.10 1.50 1zzuB1 PHE 439 H -0.17 0.50 -0.22 -0.55 8.34 7.90 1zzuB1 PHE 439 HA -0.24 0.01 0.31 -0.75 4.62 3.96 1zzuB1 PHE 439 HB2 -1.43 0.03 0.06 -0.04 3.15 1.77 1zzuB1 PHE 439 HB3 -0.57 0.13 0.16 -0.04 3.06 2.74 1zzuB1 PHE 439 HD2 -0.13 -0.00 -0.06 -0.04 7.28 7.05 1zzuB1 PHE 439 HE2 0.04 -0.01 -0.21 -0.04 7.38 7.16 1zzuB1 PHE 439 HZ 0.06 0.18 0.03 -0.04 7.32 7.55 1zzuB1 ASN 440 H -0.01 0.46 -0.18 -0.55 8.53 8.26 1zzuB1 ASN 440 HA -0.32 0.02 0.39 -0.75 4.76 4.09 1zzuB1 ASN 440 HB2 -0.03 0.02 0.11 -0.04 2.88 2.94 1zzuB1 ASN 440 HB3 -0.11 0.09 0.12 -0.04 2.79 2.85 1zzuB1 ASN 440 HD21 -0.18 -0.01 -0.06 -0.04 7.03 6.74 1zzuB1 ASN 440 HD22 -0.26 0.01 -0.06 -0.04 7.74 7.39 1zzuB1 TYR 441 H 0.13 0.49 -0.17 -0.55 8.29 8.19 1zzuB1 TYR 441 HA -0.08 0.01 0.37 -0.75 4.56 4.09 1zzuB1 TYR 441 HB2 0.28 0.11 0.14 -0.04 3.06 3.55 1zzuB1 TYR 441 HB3 0.04 -0.01 -0.11 -0.04 2.98 2.85 1zzuB1 TYR 441 HD2 0.04 0.04 -0.07 -0.04 7.15 7.12 1zzuB1 TYR 441 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.72 1zzuB1 ILE 442 H 0.10 0.59 -0.21 -0.55 8.25 8.18 1zzuB1 ILE 442 HA 0.07 0.03 0.44 -0.75 4.18 3.96 1zzuB1 ILE 442 HB -0.01 0.10 0.11 -0.04 1.89 2.06 1zzuB1 ILE 442 HG12 0.13 -0.02 -0.03 -0.04 1.49 1.53 1zzuB1 ILE 442 HG13 0.34 0.05 -0.02 -0.04 1.21 1.54 1zzuB1 ILE 442 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.70 1zzuB1 ILE 442 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 1zzuB1 CYS 443 H -0.28 0.60 -0.08 -0.55 8.50 8.19 1zzuB1 CYS 443 HA -0.16 0.01 0.40 -0.75 4.58 4.08 1zzuB1 CYS 443 HB2 -0.36 0.12 0.18 -0.04 2.97 2.87 1zzuB1 CYS 443 HB3 -0.23 -0.05 0.01 -0.04 2.97 2.66 1zzuB1 ASN 444 H -0.14 0.53 -0.19 -0.55 8.53 8.17 1zzuB1 ASN 444 HA -0.09 -0.00 0.41 -0.75 4.76 4.32 1zzuB1 ASN 444 HB2 -0.20 0.14 0.11 -0.04 2.88 2.89 1zzuB1 ASN 444 HB3 -0.26 -0.04 -0.00 -0.04 2.79 2.45 1zzuB1 ASN 444 HD21 -0.19 -0.06 -0.05 -0.04 7.03 6.69 1zzuB1 ASN 444 HD22 -0.26 -0.03 -0.06 -0.04 7.74 7.36 1zzuB1 HIS 445 H 0.00 0.39 -0.34 -0.55 8.41 7.91 1zzuB1 HIS 445 HA -0.14 0.02 0.40 -0.75 4.63 4.15 1zzuB1 HIS 445 HB2 -0.06 0.01 0.03 -0.04 3.26 3.20 1zzuB1 HIS 445 HB3 -0.01 0.13 0.15 -0.04 3.20 3.42 1zzuB1 HIS 445 HD2 0.10 -0.02 -0.68 -0.04 6.97 6.32 1zzuB1 HIS 445 HE1 0.08 0.16 -0.30 -0.04 7.75 7.65 1zzuB1 VAL 446 H 0.08 0.63 -0.06 -0.55 8.24 8.34 1zzuB1 VAL 446 HA 0.18 0.00 0.33 -0.75 4.13 3.88 1zzuB1 VAL 446 HB -0.00 0.08 0.13 -0.04 2.12 2.30 1zzuB1 VAL 446 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1zzuB1 VAL 446 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.89 1zzuB1 LYS 447 H 0.03 0.52 -0.18 -0.55 8.42 8.23 1zzuB1 LYS 447 HA 0.03 0.03 0.44 -0.75 4.32 4.06 1zzuB1 LYS 447 HB2 -0.01 0.03 0.10 -0.04 1.87 1.96 1zzuB1 LYS 447 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 1zzuB1 LYS 447 HG2 0.02 0.00 -0.10 -0.04 1.46 1.33 1zzuB1 LYS 447 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1zzuB1 LYS 447 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1zzuB1 LYS 447 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 1zzuB1 LYS 447 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1zzuB1 LYS 447 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1zzuB1 TYR 448 H 0.14 0.54 -0.15 -0.55 8.29 8.27 1zzuB1 TYR 448 HA 0.04 -0.02 0.40 -0.75 4.56 4.22 1zzuB1 TYR 448 HB2 -0.00 -0.04 0.12 -0.04 3.06 3.09 1zzuB1 TYR 448 HB3 0.03 0.06 0.18 -0.04 2.98 3.21 1zzuB1 TYR 448 HD2 0.15 0.00 -0.13 -0.04 7.15 7.12 1zzuB1 TYR 448 HE2 0.06 0.03 -0.08 -0.04 6.85 6.81 1zzuB1 ALA 449 H 0.24 0.69 -0.05 -0.55 8.40 8.74 1zzuB1 ALA 449 HA 0.08 0.13 0.43 -0.75 4.34 4.22 1zzuB1 ALA 449 HB3 0.22 -0.03 0.02 -0.04 1.41 1.57 1zzuB1 THR 450 H 0.08 0.53 -0.22 -0.55 8.28 8.11 1zzuB1 THR 450 HA 0.07 -0.01 0.40 -0.75 4.39 4.10 1zzuB1 THR 450 HB 0.03 0.06 0.18 -0.04 4.32 4.54 1zzuB1 THR 450 HG23 0.03 -0.07 -0.05 -0.04 1.22 1.09 1zzuB1 ASN 451 H -0.03 0.54 -0.10 -0.55 8.53 8.39 1zzuB1 ASN 451 HA -0.06 -0.01 0.32 -0.75 4.76 4.24 1zzuB1 ASN 451 HB2 -0.19 0.26 -0.12 -0.04 2.88 2.79 1zzuB1 ASN 451 HB3 -0.08 0.29 -0.28 -0.04 2.79 2.68 1zzuB1 ASN 451 HD21 -0.08 -0.15 0.05 -0.04 7.03 6.81 1zzuB1 ASN 451 HD22 -0.10 0.42 0.10 -0.04 7.74 8.12 1zzuB1 LYS 452 H -0.01 0.07 -0.21 -0.55 8.42 7.71 1zzuB1 LYS 452 HA -0.01 -0.02 0.24 -0.75 4.32 3.78 1zzuB1 LYS 452 HB2 -0.03 0.12 -0.10 -0.04 1.87 1.82 1zzuB1 LYS 452 HB3 -0.02 0.01 0.22 -0.04 1.79 1.96 1zzuB1 LYS 452 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1zzuB1 LYS 452 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.27 1zzuB1 LYS 452 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1zzuB1 LYS 452 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1zzuB1 LYS 452 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1zzuB1 LYS 452 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1zzuB1 GLY 453 H -0.01 0.44 -0.38 -0.55 8.43 7.94 1zzuB1 GLY 453 HA2 -0.01 -0.16 0.39 -0.51 4.01 3.73 1zzuB1 GLY 453 HA3 -0.03 0.36 0.92 -0.51 4.01 4.75 1zzuB1 ASN 454 H -0.04 0.57 -0.21 -0.55 8.53 8.30 1zzuB1 ASN 454 HA -0.10 -0.01 0.73 -0.75 4.76 4.63 1zzuB1 ASN 454 HB2 -0.06 -0.02 0.09 -0.04 2.88 2.85 1zzuB1 ASN 454 HB3 -0.06 0.11 0.24 -0.04 2.79 3.04 1zzuB1 ASN 454 HD21 -0.06 -0.07 0.01 -0.04 7.03 6.87 1zzuB1 ASN 454 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.68 1zzuB1 LEU 455 H -0.06 0.08 -0.10 -0.55 8.37 7.76 1zzuB1 LEU 455 HA 0.05 0.38 0.35 -0.75 4.35 4.37 1zzuB1 LEU 455 HB2 0.09 -0.17 0.12 -0.04 1.64 1.64 1zzuB1 LEU 455 HB3 0.36 0.09 -0.09 -0.04 1.64 1.96 1zzuB1 LEU 455 HG 0.15 0.10 -0.02 -0.04 1.64 1.83 1zzuB1 LEU 455 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 1zzuB1 LEU 455 HD23 0.28 0.04 0.07 -0.04 0.89 1.25 1zzuB1 ARG 456 H 0.09 0.64 0.29 -0.55 8.46 8.94 1zzuB1 ARG 456 HA 0.24 0.03 0.84 -0.75 4.34 4.70 1zzuB1 ARG 456 HB2 -0.16 0.03 0.08 -0.04 1.90 1.82 1zzuB1 ARG 456 HB3 0.09 -0.02 0.02 -0.04 1.80 1.85 1zzuB1 ARG 456 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1zzuB1 ARG 456 HG3 -0.10 0.25 -0.16 -0.04 1.67 1.61 1zzuB1 ARG 456 HD2 -0.18 -0.07 -0.01 -0.04 3.22 2.92 1zzuB1 ARG 456 HD3 -0.13 -0.07 -0.01 -0.04 3.22 2.97 1zzuB1 SER 457 H 0.32 0.08 0.12 -0.55 8.46 8.44 1zzuB1 SER 457 HA 0.08 0.26 0.60 -0.75 4.49 4.67 1zzuB1 SER 457 HB2 -0.18 0.03 0.11 -0.04 3.95 3.87 1zzuB1 SER 457 HB3 0.04 0.00 0.12 -0.04 3.93 4.04 1zzuB1 ALA 458 H 0.02 0.51 0.46 -0.55 8.40 8.84 1zzuB1 ALA 458 HA -0.06 0.15 0.78 -0.75 4.34 4.45 1zzuB1 ALA 458 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.26 1zzuB1 ILE 459 H -0.11 0.62 0.38 -0.55 8.25 8.58 1zzuB1 ILE 459 HA 0.28 0.30 0.91 -0.75 4.18 4.91 1zzuB1 ILE 459 HB 0.07 -0.01 -0.12 -0.04 1.89 1.80 1zzuB1 ILE 459 HG12 0.05 -0.12 -0.40 -0.04 1.49 0.98 1zzuB1 ILE 459 HG13 0.19 0.29 -0.22 -0.04 1.21 1.43 1zzuB1 ILE 459 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1zzuB1 ILE 459 HD13 0.25 -0.03 -0.13 -0.04 0.88 0.92 1zzuB1 THR 460 H 0.20 0.74 0.17 -0.55 8.28 8.83 1zzuB1 THR 460 HA 0.01 0.18 0.98 -0.75 4.39 4.80 1zzuB1 THR 460 HB 0.03 0.02 0.05 -0.04 4.32 4.38 1zzuB1 THR 460 HG23 -0.60 -0.03 -0.24 -0.04 1.22 0.31 1zzuB1 ILE 461 H -0.28 0.54 0.26 -0.55 8.25 8.21 1zzuB1 ILE 461 HA -0.17 0.29 1.11 -0.75 4.18 4.65 1zzuB1 ILE 461 HB -0.29 -0.14 0.13 -0.04 1.89 1.55 1zzuB1 ILE 461 HG12 -0.15 0.10 -0.21 -0.04 1.49 1.19 1zzuB1 ILE 461 HG13 -0.14 -0.04 -0.40 -0.04 1.21 0.59 1zzuB1 ILE 461 HG23 -0.49 0.03 -0.13 -0.04 0.93 0.30 1zzuB1 ILE 461 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 1zzuB1 PHE 462 H -0.00 0.60 0.23 -0.55 8.34 8.61 1zzuB1 PHE 462 HA -0.25 0.15 0.44 -0.75 4.62 4.21 1zzuB1 PHE 462 HB2 -0.03 0.11 0.10 -0.04 3.15 3.29 1zzuB1 PHE 462 HB3 -0.36 0.01 0.10 -0.04 3.06 2.77 1zzuB1 PHE 462 HD2 -0.08 0.10 -0.08 -0.04 7.28 7.18 1zzuB1 PHE 462 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 1zzuB1 PHE 462 HZ 0.05 0.03 -0.06 -0.04 7.32 7.31 1zzuB1 PRO 463 HA -0.06 -0.07 0.46 -0.51 4.44 4.26 1zzuB1 PRO 463 HB2 -0.63 -0.03 0.09 -0.04 2.28 1.67 1zzuB1 PRO 463 HB3 -0.16 0.05 0.14 -0.04 2.02 2.00 1zzuB1 PRO 463 HG2 -0.62 0.21 0.12 -0.04 2.03 1.70 1zzuB1 PRO 463 HG3 -0.23 0.15 0.18 -0.04 2.03 2.08 1zzuB1 PRO 463 HD2 -1.59 0.00 0.17 -0.04 3.68 2.23 1zzuB1 PRO 463 HD3 -0.25 0.24 0.27 -0.04 3.65 3.87 1zzuB1 GLN 464 H -0.10 0.03 0.18 -0.55 8.47 8.03 1zzuB1 GLN 464 HA -0.36 0.08 0.59 -0.75 4.36 3.91 1zzuB1 GLN 464 HB2 -0.71 -0.02 0.10 -0.04 2.15 1.48 1zzuB1 GLN 464 HB3 -1.13 -0.06 0.07 -0.04 2.02 0.87 1zzuB1 GLN 464 HG2 -0.17 -0.10 0.05 -0.04 2.40 2.13 1zzuB1 GLN 464 HG3 -0.23 0.22 -0.18 -0.04 2.39 2.16 1zzuB1 GLN 464 HE21 -0.25 0.36 0.14 -0.04 6.97 7.18 1zzuB1 GLN 464 HE22 -0.18 0.04 0.02 -0.04 7.69 7.52 1zzuB1 ARG 465 H -0.21 0.67 0.41 -0.55 8.46 8.78 1zzuB1 ARG 465 HA 0.03 -0.06 0.44 -0.75 4.34 4.00 1zzuB1 ARG 465 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 1zzuB1 ARG 465 HB3 -0.09 0.01 0.21 -0.04 1.80 1.89 1zzuB1 ARG 465 HG2 -0.02 0.15 -0.36 -0.04 1.67 1.39 1zzuB1 ARG 465 HG3 0.01 -0.33 -0.05 -0.04 1.67 1.27 1zzuB1 ARG 465 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.13 1zzuB1 ARG 465 HD3 -0.01 0.15 -0.09 -0.04 3.22 3.23 1zzuB1 THR 466 H 0.05 -0.12 0.09 -0.55 8.28 7.75 1zzuB1 THR 466 HA -0.03 0.28 0.91 -0.75 4.39 4.80 1zzuB1 THR 466 HB -0.02 0.07 0.08 -0.04 4.32 4.41 1zzuB1 THR 466 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 1zzuB1 ASP 467 H 0.08 0.03 0.17 -0.55 8.40 8.14 1zzuB1 ASP 467 HA 0.03 0.37 0.89 -0.75 4.63 5.16 1zzuB1 ASP 467 HB2 0.05 0.09 0.16 -0.04 2.71 2.97 1zzuB1 ASP 467 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 1zzuB1 GLY 468 H 0.06 -0.12 -0.08 -0.55 8.43 7.75 1zzuB1 GLY 468 HA2 0.02 0.01 0.29 -0.51 4.01 3.83 1zzuB1 GLY 468 HA3 0.01 0.32 0.61 -0.51 4.01 4.45 1zzuB1 LYS 469 H 0.11 -0.04 -0.29 -0.55 8.42 7.65 1zzuB1 LYS 469 HA -0.07 0.29 0.84 -0.75 4.32 4.62 1zzuB1 LYS 469 HB2 -0.01 -0.06 -0.02 -0.04 1.87 1.74 1zzuB1 LYS 469 HB3 -0.19 0.06 0.11 -0.04 1.79 1.74 1zzuB1 LYS 469 HG2 -0.04 0.07 -0.06 -0.04 1.46 1.40 1zzuB1 LYS 469 HG3 0.01 0.05 -0.22 -0.04 1.46 1.27 1zzuB1 LYS 469 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1zzuB1 LYS 469 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.63 1zzuB1 LYS 469 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1zzuB1 LYS 469 HE3 0.02 0.06 -0.01 -0.04 2.99 3.01 1zzuB1 HIS 470 H 0.13 -0.17 -0.10 -0.55 8.41 7.73 1zzuB1 HIS 470 HA -0.02 0.44 0.43 -0.75 4.63 4.73 1zzuB1 HIS 470 HB2 0.04 -0.17 0.05 -0.04 3.26 3.14 1zzuB1 HIS 470 HB3 0.03 0.05 0.10 -0.04 3.20 3.33 1zzuB1 HIS 470 HD2 0.00 0.10 0.04 -0.04 6.97 7.06 1zzuB1 HIS 470 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 1zzuB1 ASP 471 H 0.03 0.18 -0.35 -0.55 8.40 7.72 1zzuB1 ASP 471 HA 0.16 0.03 0.26 -0.75 4.63 4.32 1zzuB1 ASP 471 HB2 0.03 0.04 -0.13 -0.04 2.71 2.61 1zzuB1 ASP 471 HB3 0.07 0.18 -0.20 -0.04 2.70 2.71 1zzuB1 PHE 472 H 0.36 0.20 0.13 -0.55 8.34 8.47 1zzuB1 PHE 472 HA 0.00 0.13 0.76 -0.75 4.62 4.77 1zzuB1 PHE 472 HB2 0.08 0.08 0.11 -0.04 3.15 3.38 1zzuB1 PHE 472 HB3 -0.05 0.01 0.02 -0.04 3.06 3.00 1zzuB1 PHE 472 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.19 1zzuB1 PHE 472 HE2 0.04 -0.03 -0.15 -0.04 7.38 7.21 1zzuB1 PHE 472 HZ 0.06 0.12 0.02 -0.04 7.32 7.48 1zzuB1 ARG 473 H 0.08 0.59 0.24 -0.55 8.46 8.82 1zzuB1 ARG 473 HA 0.12 0.27 0.61 -0.75 4.34 4.58 1zzuB1 ARG 473 HB2 0.24 -0.10 -0.13 -0.04 1.90 1.88 1zzuB1 ARG 473 HB3 0.06 0.09 -0.16 -0.04 1.80 1.75 1zzuB1 ARG 473 HG2 0.05 -0.12 -0.70 -0.04 1.67 0.86 1zzuB1 ARG 473 HG3 -0.06 -0.04 -0.19 -0.04 1.67 1.34 1zzuB1 ARG 473 HD2 0.05 0.28 0.10 -0.04 3.22 3.61 1zzuB1 ARG 473 HD3 -0.01 -0.12 -0.07 -0.04 3.22 2.98 1zzuB1 VAL 474 H 0.10 0.42 0.20 -0.55 8.24 8.41 1zzuB1 VAL 474 HA 0.14 0.02 0.87 -0.75 4.13 4.40 1zzuB1 VAL 474 HB 0.05 0.36 0.27 -0.04 2.12 2.77 1zzuB1 VAL 474 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 1zzuB1 VAL 474 HG23 0.06 -0.03 -0.03 -0.04 0.95 0.91 1zzuB1 TRP 475 H 0.47 0.57 0.25 -0.55 7.97 8.71 1zzuB1 TRP 475 HA 0.10 0.10 0.55 -0.75 4.62 4.61 1zzuB1 TRP 475 HB2 0.29 0.06 0.11 -0.04 3.23 3.66 1zzuB1 TRP 475 HB3 0.56 -0.07 0.02 -0.04 3.23 3.70 1zzuB1 TRP 475 HD1 -0.01 -0.03 -0.38 -0.04 7.22 6.77 1zzuB1 TRP 475 HE1 -0.21 0.04 -0.16 -0.04 10.20 9.84 1zzuB1 TRP 475 HE3 0.47 -0.01 -0.06 -0.04 7.59 7.94 1zzuB1 TRP 475 HZ2 -0.83 0.06 -0.14 -0.04 7.44 6.49 1zzuB1 TRP 475 HZ3 0.51 0.02 -0.05 -0.04 7.13 7.56 1zzuB1 TRP 475 HH2 -0.16 0.05 -0.10 -0.04 7.19 6.94 1zzuB1 ASN 476 H 0.12 -0.00 -0.12 -0.55 8.53 7.98 1zzuB1 ASN 476 HA -0.96 0.01 0.42 -0.75 4.76 3.47 1zzuB1 ASN 476 HB2 -0.11 -0.03 -0.22 -0.04 2.88 2.49 1zzuB1 ASN 476 HB3 -0.26 0.16 -0.02 -0.04 2.79 2.62 1zzuB1 ASN 476 HD21 0.13 0.44 0.14 -0.04 7.03 7.70 1zzuB1 ASN 476 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.59 1zzuB1 SER 477 H -0.33 0.08 0.14 -0.55 8.46 7.80 1zzuB1 SER 477 HA -0.09 0.16 0.50 -0.75 4.49 4.32 1zzuB1 SER 477 HB2 -0.06 0.00 0.07 -0.04 3.95 3.91 1zzuB1 SER 477 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 1zzuB1 GLN 478 H -0.16 0.19 -0.04 -0.55 8.47 7.90 1zzuB1 GLN 478 HA -0.16 0.28 0.70 -0.75 4.36 4.43 1zzuB1 GLN 478 HB2 -0.08 -0.02 -0.12 -0.04 2.15 1.89 1zzuB1 GLN 478 HB3 -0.10 -0.03 -0.05 -0.04 2.02 1.80 1zzuB1 GLN 478 HG2 -0.07 -0.04 -0.25 -0.04 2.40 2.01 1zzuB1 GLN 478 HG3 -0.02 -0.01 -0.37 -0.04 2.39 1.94 1zzuB1 GLN 478 HE21 0.51 0.00 -0.01 -0.04 6.97 7.44 1zzuB1 GLN 478 HE22 0.17 -0.04 0.03 -0.04 7.69 7.80 1zzuB1 LEU 479 H -0.17 0.56 0.16 -0.55 8.37 8.37 1zzuB1 LEU 479 HA -0.11 0.01 0.29 -0.75 4.35 3.79 1zzuB1 LEU 479 HB2 -0.15 0.00 0.04 -0.04 1.64 1.49 1zzuB1 LEU 479 HB3 -0.11 -0.01 -0.02 -0.04 1.64 1.46 1zzuB1 LEU 479 HG -0.19 0.13 -0.02 -0.04 1.64 1.51 1zzuB1 LEU 479 HD13 -0.31 0.01 -0.11 -0.04 0.93 0.48 1zzuB1 LEU 479 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1zzuB1 ILE 480 H -0.25 0.08 -0.24 -0.55 8.25 7.30 1zzuB1 ILE 480 HA -0.31 0.24 0.95 -0.75 4.18 4.30 1zzuB1 ILE 480 HB -0.52 0.06 0.09 -0.04 1.89 1.49 1zzuB1 ILE 480 HG12 -0.16 0.09 -0.15 -0.04 1.49 1.22 1zzuB1 ILE 480 HG13 -0.16 -0.12 -0.37 -0.04 1.21 0.52 1zzuB1 ILE 480 HG23 -0.67 -0.01 -0.15 -0.04 0.93 0.06 1zzuB1 ILE 480 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.75 1zzuB1 ARG 481 H -0.37 0.33 0.17 -0.55 8.46 8.04 1zzuB1 ARG 481 HA -0.61 0.11 0.58 -0.75 4.34 3.67 1zzuB1 ARG 481 HB2 -0.14 0.01 -0.10 -0.04 1.90 1.62 1zzuB1 ARG 481 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 1zzuB1 ARG 481 HG2 0.03 0.06 0.10 -0.04 1.67 1.81 1zzuB1 ARG 481 HG3 -0.13 0.00 -0.33 -0.04 1.67 1.16 1zzuB1 ARG 481 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 1zzuB1 ARG 481 HD3 0.11 0.00 -0.03 -0.04 3.22 3.26 1zzuB1 TYR 482 H 0.01 0.12 0.13 -0.55 8.29 8.00 1zzuB1 TYR 482 HA 0.06 0.34 0.76 -0.75 4.56 4.96 1zzuB1 TYR 482 HB2 0.25 -0.05 0.12 -0.04 3.06 3.34 1zzuB1 TYR 482 HB3 0.22 0.08 0.02 -0.04 2.98 3.25 1zzuB1 TYR 482 HD2 -0.06 0.01 -0.38 -0.04 7.15 6.67 1zzuB1 TYR 482 HE2 -0.48 0.03 -0.11 -0.04 6.85 6.25 1zzuB1 ALA 483 H 0.24 0.53 0.24 -0.55 8.40 8.87 1zzuB1 ALA 483 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1zzuB1 ALA 483 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1zzuB1 GLY 484 H -0.24 0.23 0.10 -0.55 8.43 7.98 1zzuB1 GLY 484 HA2 -0.13 0.24 0.75 -0.51 4.01 4.36 1zzuB1 GLY 484 HA3 -0.08 0.15 0.07 -0.51 4.01 3.64 1zzuB1 TYR 485 H 0.07 0.79 0.17 -0.55 8.29 8.77 1zzuB1 TYR 485 HA 0.03 0.16 1.01 -0.75 4.56 5.00 1zzuB1 TYR 485 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 1zzuB1 TYR 485 HB3 0.01 0.06 -0.07 -0.04 2.98 2.94 1zzuB1 TYR 485 HD2 0.04 0.09 -0.17 -0.04 7.15 7.06 1zzuB1 TYR 485 HE2 0.10 0.07 -0.11 -0.04 6.85 6.87 1zzuB1 LYS 486 H 0.09 0.15 0.11 -0.55 8.42 8.23 1zzuB1 LYS 486 HA 0.04 0.18 0.68 -0.75 4.32 4.46 1zzuB1 LYS 486 HB2 0.03 -0.06 0.05 -0.04 1.87 1.85 1zzuB1 LYS 486 HB3 0.03 -0.03 0.09 -0.04 1.79 1.85 1zzuB1 LYS 486 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.34 1zzuB1 LYS 486 HG3 0.02 0.13 -0.14 -0.04 1.46 1.43 1zzuB1 LYS 486 HD2 0.02 0.13 -0.11 -0.04 1.69 1.69 1zzuB1 LYS 486 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 1zzuB1 LYS 486 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 1zzuB1 LYS 486 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1zzuB1 GLN 487 H 0.03 0.76 0.25 -0.55 8.47 8.96 1zzuB1 GLN 487 HA 0.01 0.21 0.72 -0.75 4.36 4.55 1zzuB1 GLN 487 HB2 0.01 -0.09 0.03 -0.04 2.15 2.05 1zzuB1 GLN 487 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.99 1zzuB1 GLN 487 HG2 0.03 0.09 -0.18 -0.04 2.40 2.30 1zzuB1 GLN 487 HG3 0.00 -0.03 -0.14 -0.04 2.39 2.18 1zzuB1 GLN 487 HE21 -0.05 0.03 -0.06 -0.04 6.97 6.85 1zzuB1 GLN 487 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 1zzuB1 PRO 488 HA 0.00 0.13 0.46 -0.51 4.44 4.52 1zzuB1 PRO 488 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1zzuB1 PRO 488 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1zzuB1 PRO 488 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 1zzuB1 PRO 488 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1zzuB1 PRO 488 HD2 -0.01 0.08 0.22 -0.04 3.68 3.94 1zzuB1 PRO 488 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 1zzuB1 ASP 489 H -0.00 0.07 -0.32 -0.55 8.40 7.60 1zzuB1 ASP 489 HA -0.00 0.18 0.59 -0.75 4.63 4.65 1zzuB1 ASP 489 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 1zzuB1 ASP 489 HB3 -0.01 0.00 0.05 -0.04 2.70 2.70 1zzuB1 GLY 490 H 0.00 0.52 -0.58 -0.55 8.43 7.83 1zzuB1 GLY 490 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1zzuB1 GLY 490 HA3 0.01 0.10 0.54 -0.51 4.01 4.14 1zzuB1 SER 491 H 0.00 -0.06 -0.41 -0.55 8.46 7.44 1zzuB1 SER 491 HA 0.00 0.16 0.56 -0.75 4.49 4.47 1zzuB1 SER 491 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 1zzuB1 SER 491 HB3 0.00 0.03 0.00 -0.04 3.93 3.92 1zzuB1 THR 492 H -0.00 0.22 0.16 -0.55 8.28 8.11 1zzuB1 THR 492 HA 0.03 0.29 1.12 -0.75 4.39 5.08 1zzuB1 THR 492 HB -0.03 0.04 0.03 -0.04 4.32 4.32 1zzuB1 THR 492 HG23 -0.02 -0.01 -0.37 -0.04 1.22 0.78 1zzuB1 LEU 493 H 0.08 0.62 0.25 -0.55 8.37 8.78 1zzuB1 LEU 493 HA 0.01 0.14 0.82 -0.75 4.35 4.56 1zzuB1 LEU 493 HB2 0.04 -0.02 -0.06 -0.04 1.64 1.56 1zzuB1 LEU 493 HB3 0.18 -0.04 0.05 -0.04 1.64 1.79 1zzuB1 LEU 493 HG 0.18 0.17 -0.50 -0.04 1.64 1.45 1zzuB1 LEU 493 HD13 0.00 -0.06 -0.09 -0.04 0.93 0.75 1zzuB1 LEU 493 HD23 -0.06 -0.01 -0.24 -0.04 0.89 0.53 1zzuB1 GLY 494 H -0.07 0.11 0.17 -0.55 8.43 8.09 1zzuB1 GLY 494 HA2 -0.10 0.21 0.49 -0.51 4.01 4.09 1zzuB1 GLY 494 HA3 0.01 0.23 0.70 -0.51 4.01 4.43 1zzuB1 ASP 495 H 0.04 0.51 0.07 -0.55 8.40 8.48 1zzuB1 ASP 495 HA -0.42 0.21 0.64 -0.75 4.63 4.30 1zzuB1 ASP 495 HB2 0.54 0.02 0.07 -0.04 2.71 3.29 1zzuB1 ASP 495 HB3 0.22 0.10 0.08 -0.04 2.70 3.06 1zzuB1 PRO 496 HA -0.02 -0.01 0.28 -0.51 4.44 4.19 1zzuB1 PRO 496 HB2 0.01 0.28 0.07 -0.04 2.28 2.60 1zzuB1 PRO 496 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.99 1zzuB1 PRO 496 HG2 -0.06 0.27 -0.08 -0.04 2.03 2.12 1zzuB1 PRO 496 HG3 -0.09 0.00 -0.07 -0.04 2.03 1.84 1zzuB1 PRO 496 HD2 -0.10 -0.06 0.13 -0.04 3.68 3.62 1zzuB1 PRO 496 HD3 -0.38 0.50 0.28 -0.04 3.65 4.01 1zzuB1 ALA 497 H 0.08 0.12 -0.27 -0.55 8.40 7.78 1zzuB1 ALA 497 HA 0.08 0.09 0.42 -0.75 4.34 4.17 1zzuB1 ALA 497 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1zzuB1 ASN 498 H 0.07 0.49 -0.35 -0.55 8.53 8.20 1zzuB1 ASN 498 HA 0.10 0.17 1.01 -0.75 4.76 5.29 1zzuB1 ASN 498 HB2 0.08 0.19 0.11 -0.04 2.88 3.22 1zzuB1 ASN 498 HB3 0.14 -0.11 0.15 -0.04 2.79 2.93 1zzuB1 ASN 498 HD21 0.18 -0.11 0.00 -0.04 7.03 7.06 1zzuB1 ASN 498 HD22 0.16 0.65 0.12 -0.04 7.74 8.62 1zzuB1 VAL 499 H 0.03 0.46 -0.22 -0.55 8.24 7.95 1zzuB1 VAL 499 HA -0.04 0.26 0.39 -0.75 4.13 3.99 1zzuB1 VAL 499 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1zzuB1 VAL 499 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1zzuB1 VAL 499 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.73 1zzuB1 GLN 500 H 0.02 0.18 -0.08 -0.55 8.47 8.04 1zzuB1 GLN 500 HA -0.08 0.10 0.39 -0.75 4.36 4.02 1zzuB1 GLN 500 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 1zzuB1 GLN 500 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 1zzuB1 GLN 500 HG2 -0.50 -0.01 -0.24 -0.04 2.40 1.60 1zzuB1 GLN 500 HG3 -0.16 0.01 0.02 -0.04 2.39 2.23 1zzuB1 GLN 500 HE21 0.31 0.02 -0.03 -0.04 6.97 7.22 1zzuB1 GLN 500 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1zzuB1 PHE 501 H 0.05 0.12 -0.18 -0.55 8.34 7.78 1zzuB1 PHE 501 HA -0.47 0.06 0.39 -0.75 4.62 3.85 1zzuB1 PHE 501 HB2 -0.10 0.02 0.10 -0.04 3.15 3.12 1zzuB1 PHE 501 HB3 -0.07 0.05 0.10 -0.04 3.06 3.10 1zzuB1 PHE 501 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.11 1zzuB1 PHE 501 HE2 0.09 0.04 -0.13 -0.04 7.38 7.34 1zzuB1 PHE 501 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 1zzuB1 THR 502 H -0.02 0.57 -0.16 -0.55 8.28 8.12 1zzuB1 THR 502 HA -0.22 -0.02 0.43 -0.75 4.39 3.83 1zzuB1 THR 502 HB -0.09 0.23 0.30 -0.04 4.32 4.72 1zzuB1 THR 502 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 1zzuB1 GLU 503 H -0.09 0.57 -0.10 -0.55 8.60 8.43 1zzuB1 GLU 503 HA -0.00 0.00 0.46 -0.75 4.29 3.99 1zzuB1 GLU 503 HB2 -0.10 0.14 0.19 -0.04 2.09 2.28 1zzuB1 GLU 503 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 1zzuB1 GLU 503 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 1zzuB1 GLU 503 HG3 -0.02 0.23 0.15 -0.04 2.34 2.66 1zzuB1 ILE 504 H -0.25 0.41 -0.22 -0.55 8.25 7.63 1zzuB1 ILE 504 HA -0.12 0.03 0.43 -0.75 4.18 3.76 1zzuB1 ILE 504 HB -0.40 0.15 0.18 -0.04 1.89 1.78 1zzuB1 ILE 504 HG12 -0.14 -0.01 0.02 -0.04 1.49 1.31 1zzuB1 ILE 504 HG13 -0.36 0.16 0.06 -0.04 1.21 1.02 1zzuB1 ILE 504 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.82 1zzuB1 ILE 504 HD13 -0.79 -0.03 -0.04 -0.04 0.88 -0.02 1zzuB1 CYS 505 H -0.42 0.55 -0.08 -0.55 8.50 8.01 1zzuB1 CYS 505 HA -0.23 0.01 0.34 -0.75 4.58 3.95 1zzuB1 CYS 505 HB2 -0.26 0.14 0.18 -0.04 2.97 3.00 1zzuB1 CYS 505 HB3 -0.25 -0.08 -0.04 -0.04 2.97 2.56 1zzuB1 ILE 506 H 0.05 0.57 -0.12 -0.55 8.25 8.20 1zzuB1 ILE 506 HA 0.17 0.15 0.49 -0.75 4.18 4.23 1zzuB1 ILE 506 HB 0.05 0.09 0.20 -0.04 1.89 2.19 1zzuB1 ILE 506 HG12 0.14 -0.02 0.05 -0.04 1.49 1.62 1zzuB1 ILE 506 HG13 0.39 0.06 0.08 -0.04 1.21 1.69 1zzuB1 ILE 506 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 1zzuB1 ILE 506 HD13 0.22 -0.03 -0.04 -0.04 0.88 0.99 1zzuB1 GLN 507 H -0.04 0.60 -0.09 -0.55 8.47 8.40 1zzuB1 GLN 507 HA -0.05 -0.01 0.39 -0.75 4.36 3.95 1zzuB1 GLN 507 HB2 -0.07 -0.02 0.14 -0.04 2.15 2.17 1zzuB1 GLN 507 HB3 -0.08 0.12 0.17 -0.04 2.02 2.18 1zzuB1 GLN 507 HG2 -0.13 0.02 -0.15 -0.04 2.40 2.10 1zzuB1 GLN 507 HG3 -0.10 -0.05 0.08 -0.04 2.39 2.28 1zzuB1 GLN 507 HE21 -0.21 -0.03 -0.01 -0.04 6.97 6.68 1zzuB1 GLN 507 HE22 -0.21 -0.01 -0.01 -0.04 7.69 7.42 1zzuB1 GLN 508 H -0.05 0.37 -0.44 -0.55 8.47 7.80 1zzuB1 GLN 508 HA -0.07 0.05 0.56 -0.75 4.36 4.14 1zzuB1 GLN 508 HB2 -0.08 0.04 0.08 -0.04 2.15 2.15 1zzuB1 GLN 508 HB3 -0.08 -0.09 0.10 -0.04 2.02 1.90 1zzuB1 GLN 508 HG2 -0.06 0.33 -0.00 -0.04 2.40 2.63 1zzuB1 GLN 508 HG3 -0.08 -0.12 -0.09 -0.04 2.39 2.06 1zzuB1 GLN 508 HE21 -0.38 -0.04 -0.06 -0.04 6.97 6.44 1zzuB1 GLN 508 HE22 -0.10 0.03 -0.09 -0.04 7.69 7.49 1zzuB1 GLY 509 H -0.00 0.54 -0.44 -0.55 8.43 7.99 1zzuB1 GLY 509 HA2 -0.02 -0.00 0.24 -0.51 4.01 3.72 1zzuB1 GLY 509 HA3 -0.02 0.12 0.89 -0.51 4.01 4.49 1zzuB1 TRP 510 H 0.18 0.54 0.09 -0.55 7.97 8.23 1zzuB1 TRP 510 HA -0.06 0.01 0.41 -0.75 4.62 4.22 1zzuB1 TRP 510 HB2 -0.09 0.02 -0.08 -0.04 3.23 3.04 1zzuB1 TRP 510 HB3 -0.07 -0.07 -0.32 -0.04 3.23 2.74 1zzuB1 TRP 510 HD1 -0.03 -0.02 -0.04 -0.04 7.22 7.09 1zzuB1 TRP 510 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 1zzuB1 TRP 510 HE3 -0.02 0.01 -0.13 -0.04 7.59 7.41 1zzuB1 TRP 510 HZ2 0.08 0.08 -0.09 -0.04 7.44 7.48 1zzuB1 TRP 510 HZ3 0.07 -0.02 -0.04 -0.04 7.13 7.09 1zzuB1 TRP 510 HH2 0.15 -0.08 -0.10 -0.04 7.19 7.12 1zzuB1 LYS 511 H -0.32 0.13 0.11 -0.55 8.42 7.79 1zzuB1 LYS 511 HA -0.31 0.13 0.69 -0.75 4.32 4.08 1zzuB1 LYS 511 HB2 -0.25 -0.05 0.18 -0.04 1.87 1.71 1zzuB1 LYS 511 HB3 -0.23 0.01 0.01 -0.04 1.79 1.54 1zzuB1 LYS 511 HG2 -0.10 0.06 0.05 -0.04 1.46 1.43 1zzuB1 LYS 511 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 1zzuB1 LYS 511 HD2 -0.12 -0.04 -0.03 -0.04 1.69 1.46 1zzuB1 LYS 511 HD3 -0.13 0.09 -0.27 -0.04 1.68 1.33 1zzuB1 LYS 511 HE2 -0.05 0.13 -0.01 -0.04 2.99 3.02 1zzuB1 LYS 511 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79 1zzuB1 ALA 512 H -0.53 0.24 0.04 -0.55 8.40 7.60 1zzuB1 ALA 512 HA -1.72 0.13 0.45 -0.75 4.34 2.44 1zzuB1 ALA 512 HB3 -0.26 -0.01 0.03 -0.04 1.41 1.12 1zzuB1 PRO 513 HA -0.17 0.14 0.44 -0.51 4.44 4.35 1zzuB1 PRO 513 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.19 1zzuB1 PRO 513 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 1zzuB1 PRO 513 HG2 0.13 -0.13 0.01 -0.04 2.03 2.00 1zzuB1 PRO 513 HG3 0.13 0.07 0.05 -0.04 2.03 2.23 1zzuB1 PRO 513 HD2 -0.45 0.03 0.19 -0.04 3.68 3.41 1zzuB1 PRO 513 HD3 -0.36 0.33 0.22 -0.04 3.65 3.79 1zzuB1 ARG 514 H -0.20 0.00 -0.42 -0.55 8.46 7.30 1zzuB1 ARG 514 HA -1.06 -0.00 0.18 -0.75 4.34 2.70 1zzuB1 ARG 514 HB2 -0.28 0.15 -0.06 -0.04 1.90 1.67 1zzuB1 ARG 514 HB3 -0.50 -0.03 0.07 -0.04 1.80 1.31 1zzuB1 ARG 514 HG2 -0.83 -0.05 -0.10 -0.04 1.67 0.64 1zzuB1 ARG 514 HG3 -0.37 0.22 -0.33 -0.04 1.67 1.15 1zzuB1 ARG 514 HD2 -0.23 0.00 -0.05 -0.04 3.22 2.90 1zzuB1 ARG 514 HD3 -0.22 0.01 -0.07 -0.04 3.22 2.90 1zzuB1 GLY 515 H 0.15 -0.02 -0.16 -0.55 8.43 7.86 1zzuB1 GLY 515 HA2 0.01 0.28 0.77 -0.51 4.01 4.56 1zzuB1 GLY 515 HA3 0.08 -0.01 0.19 -0.51 4.01 3.75 1zzuB1 ARG 516 H 0.03 0.19 0.10 -0.55 8.46 8.23 1zzuB1 ARG 516 HA -0.04 0.14 0.65 -0.75 4.34 4.33 1zzuB1 ARG 516 HB2 -0.07 0.02 0.10 -0.04 1.90 1.90 1zzuB1 ARG 516 HB3 -0.22 0.07 0.07 -0.04 1.80 1.68 1zzuB1 ARG 516 HG2 -0.93 0.03 0.01 -0.04 1.67 0.74 1zzuB1 ARG 516 HG3 -0.17 -0.13 0.23 -0.04 1.67 1.56 1zzuB1 ARG 516 HD2 0.08 0.06 0.08 -0.04 3.22 3.39 1zzuB1 ARG 516 HD3 -0.02 -0.02 0.08 -0.04 3.22 3.21 1zzuB1 PHE 517 H 0.10 0.03 -0.21 -0.55 8.34 7.71 1zzuB1 PHE 517 HA -0.32 0.21 0.77 -0.75 4.62 4.53 1zzuB1 PHE 517 HB2 -0.12 -0.01 0.05 -0.04 3.15 3.03 1zzuB1 PHE 517 HB3 -0.62 -0.00 0.06 -0.04 3.06 2.46 1zzuB1 PHE 517 HD2 -0.79 -0.05 -0.03 -0.04 7.28 6.37 1zzuB1 PHE 517 HE2 -0.13 0.11 0.04 -0.04 7.38 7.35 1zzuB1 PHE 517 HZ -0.15 -0.03 0.04 -0.04 7.32 7.13 1zzuB1 ASP 518 H 0.28 0.22 -0.18 -0.55 8.40 8.17 1zzuB1 ASP 518 HA 0.31 0.16 0.67 -0.75 4.63 5.01 1zzuB1 ASP 518 HB2 0.49 -0.06 0.06 -0.04 2.71 3.15 1zzuB1 ASP 518 HB3 0.51 0.15 -0.05 -0.04 2.70 3.26 1zzuB1 VAL 519 H 0.28 0.17 0.14 -0.55 8.24 8.28 1zzuB1 VAL 519 HA 0.05 0.12 0.47 -0.75 4.13 4.01 1zzuB1 VAL 519 HB 0.12 -0.03 0.14 -0.04 2.12 2.31 1zzuB1 VAL 519 HG13 -0.07 0.04 -0.06 -0.04 0.97 0.84 1zzuB1 VAL 519 HG23 0.09 0.00 -0.03 -0.04 0.95 0.97 1zzuB1 LEU 520 H -0.09 0.57 0.38 -0.55 8.37 8.68 1zzuB1 LEU 520 HA -0.56 0.03 0.45 -0.75 4.35 3.52 1zzuB1 LEU 520 HB2 -0.09 -0.05 0.07 -0.04 1.64 1.53 1zzuB1 LEU 520 HB3 -0.10 0.14 0.03 -0.04 1.64 1.66 1zzuB1 LEU 520 HG -0.06 -0.02 -0.13 -0.04 1.64 1.39 1zzuB1 LEU 520 HD13 0.11 -0.03 -0.28 -0.04 0.93 0.69 1zzuB1 LEU 520 HD23 -0.40 -0.01 -0.01 -0.04 0.89 0.43 1zzuB1 PRO 521 HA -0.13 0.05 0.69 -0.51 4.44 4.54 1zzuB1 PRO 521 HB2 -0.25 0.05 -0.04 -0.04 2.28 2.00 1zzuB1 PRO 521 HB3 -0.43 -0.01 0.01 -0.04 2.02 1.55 1zzuB1 PRO 521 HG2 -0.55 0.01 -0.09 -0.04 2.03 1.36 1zzuB1 PRO 521 HG3 -1.32 0.00 -0.03 -0.04 2.03 0.64 1zzuB1 PRO 521 HD2 -1.02 0.03 0.18 -0.04 3.68 2.82 1zzuB1 PRO 521 HD3 -2.39 0.14 0.13 -0.04 3.65 1.49 1zzuB1 LEU 522 H 0.03 0.66 0.39 -0.55 8.37 8.90 1zzuB1 LEU 522 HA 0.08 0.10 0.66 -0.75 4.35 4.43 1zzuB1 LEU 522 HB2 0.20 -0.01 0.14 -0.04 1.64 1.93 1zzuB1 LEU 522 HB3 0.14 -0.05 -0.05 -0.04 1.64 1.63 1zzuB1 LEU 522 HG 0.09 0.04 0.02 -0.04 1.64 1.75 1zzuB1 LEU 522 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.03 1zzuB1 LEU 522 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1zzuB1 LEU 523 H 0.18 0.13 0.11 -0.55 8.37 8.25 1zzuB1 LEU 523 HA -0.06 0.28 0.71 -0.75 4.35 4.53 1zzuB1 LEU 523 HB2 0.06 0.06 -0.13 -0.04 1.64 1.59 1zzuB1 LEU 523 HB3 0.36 -0.13 0.12 -0.04 1.64 1.95 1zzuB1 LEU 523 HG -0.63 -0.05 -0.21 -0.04 1.64 0.71 1zzuB1 LEU 523 HD13 -0.27 0.04 -0.32 -0.04 0.93 0.34 1zzuB1 LEU 523 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 1zzuB1 LEU 524 H 0.03 0.76 0.23 -0.55 8.37 8.84 1zzuB1 LEU 524 HA 0.00 0.21 1.18 -0.75 4.35 4.98 1zzuB1 LEU 524 HB2 0.09 -0.04 0.07 -0.04 1.64 1.72 1zzuB1 LEU 524 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.55 1zzuB1 LEU 524 HG 0.16 -0.01 -0.31 -0.04 1.64 1.44 1zzuB1 LEU 524 HD13 -0.15 -0.00 -0.16 -0.04 0.93 0.58 1zzuB1 LEU 524 HD23 0.04 0.03 -0.17 -0.04 0.89 0.75 1zzuB1 GLN 525 H -0.01 0.72 0.35 -0.55 8.47 8.99 1zzuB1 GLN 525 HA -0.19 0.17 0.78 -0.75 4.36 4.37 1zzuB1 GLN 525 HB2 -0.08 -0.02 -0.11 -0.04 2.15 1.90 1zzuB1 GLN 525 HB3 0.18 0.00 0.13 -0.04 2.02 2.30 1zzuB1 GLN 525 HG2 -0.11 -0.09 -0.47 -0.04 2.40 1.69 1zzuB1 GLN 525 HG3 -0.15 0.53 -0.19 -0.04 2.39 2.53 1zzuB1 GLN 525 HE21 0.06 -0.05 -0.21 -0.04 6.97 6.73 1zzuB1 GLN 525 HE22 -0.02 0.14 -0.18 -0.04 7.69 7.59 1zzuB1 ALA 526 H -0.20 0.27 0.05 -0.55 8.40 7.98 1zzuB1 ALA 526 HA -0.89 0.16 0.93 -0.75 4.34 3.79 1zzuB1 ALA 526 HB3 -0.20 0.01 -0.30 -0.04 1.41 0.88 1zzuB1 ASN 527 H -2.23 0.16 -0.04 -0.55 8.53 5.87 1zzuB1 ASN 527 HA -0.26 0.30 0.27 -0.75 4.76 4.31 1zzuB1 ASN 527 HB2 -0.20 0.02 -0.11 -0.04 2.88 2.54 1zzuB1 ASN 527 HB3 -0.12 0.07 0.02 -0.04 2.79 2.72 1zzuB1 ASN 527 HD21 0.15 -0.04 0.07 -0.04 7.03 7.17 1zzuB1 ASN 527 HD22 0.07 -0.01 0.08 -0.04 7.74 7.84 1zzuB1 GLY 528 H -0.21 0.52 -0.55 -0.55 8.43 7.64 1zzuB1 GLY 528 HA2 -0.04 -0.01 0.11 -0.51 4.01 3.56 1zzuB1 GLY 528 HA3 -0.13 0.21 0.45 -0.51 4.01 4.03 1zzuB1 ASN 529 H -0.13 0.37 -0.48 -0.55 8.53 7.74 1zzuB1 ASN 529 HA -0.02 0.07 0.52 -0.75 4.76 4.58 1zzuB1 ASN 529 HB2 -0.09 -0.00 0.10 -0.04 2.88 2.85 1zzuB1 ASN 529 HB3 -0.04 -0.09 0.16 -0.04 2.79 2.78 1zzuB1 ASN 529 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.97 1zzuB1 ASN 529 HD22 -0.07 0.03 0.08 -0.04 7.74 7.73 1zzuB1 ASP 530 H -0.01 0.02 0.16 -0.55 8.40 8.02 1zzuB1 ASP 530 HA -0.37 0.11 0.40 -0.75 4.63 4.01 1zzuB1 ASP 530 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 1zzuB1 ASP 530 HB3 0.07 0.14 0.07 -0.04 2.70 2.94 1zzuB1 PRO 531 HA -0.36 0.26 0.41 -0.51 4.44 4.23 1zzuB1 PRO 531 HB2 -0.86 -0.05 -0.27 -0.04 2.28 1.06 1zzuB1 PRO 531 HB3 -1.42 -0.01 -0.23 -0.04 2.02 0.32 1zzuB1 PRO 531 HG2 -0.65 0.04 -0.05 -0.04 2.03 1.33 1zzuB1 PRO 531 HG3 -2.59 0.01 -0.07 -0.04 2.03 -0.66 1zzuB1 PRO 531 HD2 -1.00 0.03 0.16 -0.04 3.68 2.83 1zzuB1 PRO 531 HD3 -1.17 0.16 0.09 -0.04 3.65 2.69 1zzuB1 GLU 532 H -0.17 0.53 0.34 -0.55 8.60 8.75 1zzuB1 GLU 532 HA -0.24 0.21 0.92 -0.75 4.29 4.42 1zzuB1 GLU 532 HB2 -0.02 -0.10 0.09 -0.04 2.09 2.01 1zzuB1 GLU 532 HB3 -0.49 0.04 0.05 -0.04 1.99 1.54 1zzuB1 GLU 532 HG2 -0.11 0.07 -0.04 -0.04 2.34 2.22 1zzuB1 GLU 532 HG3 -0.10 0.14 -0.30 -0.04 2.34 2.04 1zzuB1 LEU 533 H -0.39 0.19 0.16 -0.55 8.37 7.78 1zzuB1 LEU 533 HA -0.23 0.32 0.87 -0.75 4.35 4.57 1zzuB1 LEU 533 HB2 -0.24 0.02 0.09 -0.04 1.64 1.47 1zzuB1 LEU 533 HB3 -0.18 -0.02 -0.10 -0.04 1.64 1.30 1zzuB1 LEU 533 HG -0.17 -0.03 -0.10 -0.04 1.64 1.30 1zzuB1 LEU 533 HD13 -0.03 0.06 -0.23 -0.04 0.93 0.70 1zzuB1 LEU 533 HD23 -0.19 0.00 -0.13 -0.04 0.89 0.53 1zzuB1 PHE 534 H -0.07 0.63 0.34 -0.55 8.34 8.69 1zzuB1 PHE 534 HA -0.35 0.12 0.73 -0.75 4.62 4.36 1zzuB1 PHE 534 HB2 -0.38 -0.05 -0.01 -0.04 3.15 2.67 1zzuB1 PHE 534 HB3 -1.60 0.03 -0.01 -0.04 3.06 1.44 1zzuB1 PHE 534 HD2 -0.49 0.04 -0.11 -0.04 7.28 6.67 1zzuB1 PHE 534 HE2 -0.82 -0.03 -0.10 -0.04 7.38 6.39 1zzuB1 PHE 534 HZ -0.60 -0.17 -0.28 -0.04 7.32 6.23 1zzuB1 GLN 535 H -0.08 0.19 0.13 -0.55 8.47 8.16 1zzuB1 GLN 535 HA 0.06 0.11 0.89 -0.75 4.36 4.66 1zzuB1 GLN 535 HB2 0.11 0.00 0.02 -0.04 2.15 2.24 1zzuB1 GLN 535 HB3 0.08 -0.03 0.10 -0.04 2.02 2.13 1zzuB1 GLN 535 HG2 0.13 0.20 -0.38 -0.04 2.40 2.31 1zzuB1 GLN 535 HG3 0.15 0.03 -0.01 -0.04 2.39 2.52 1zzuB1 GLN 535 HE21 0.10 -0.04 -0.00 -0.04 6.97 6.99 1zzuB1 GLN 535 HE22 0.12 0.08 -0.01 -0.04 7.69 7.83 1zzuB1 ILE 536 H 0.13 0.19 0.13 -0.55 8.25 8.15 1zzuB1 ILE 536 HA 0.32 0.07 0.44 -0.75 4.18 4.26 1zzuB1 ILE 536 HB 0.06 0.00 0.02 -0.04 1.89 1.94 1zzuB1 ILE 536 HG12 0.13 -0.03 -0.04 -0.04 1.49 1.50 1zzuB1 ILE 536 HG13 0.12 -0.05 0.06 -0.04 1.21 1.30 1zzuB1 ILE 536 HG23 0.02 0.03 -0.18 -0.04 0.93 0.76 1zzuB1 ILE 536 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1zzuB1 PRO 537 HA 0.11 0.11 0.42 -0.51 4.44 4.57 1zzuB1 PRO 537 HB2 0.04 -0.05 0.10 -0.04 2.28 2.33 1zzuB1 PRO 537 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 1zzuB1 PRO 537 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1zzuB1 PRO 537 HG3 0.17 0.07 0.10 -0.04 2.03 2.33 1zzuB1 PRO 537 HD2 0.02 0.06 0.18 -0.04 3.68 3.89 1zzuB1 PRO 537 HD3 0.31 0.21 0.26 -0.04 3.65 4.39 1zzuB1 PRO 538 HA 0.06 0.10 0.42 -0.51 4.44 4.51 1zzuB1 PRO 538 HB2 0.06 -0.02 0.07 -0.04 2.28 2.34 1zzuB1 PRO 538 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 1zzuB1 PRO 538 HG2 0.07 0.02 0.09 -0.04 2.03 2.16 1zzuB1 PRO 538 HG3 0.09 0.09 0.11 -0.04 2.03 2.28 1zzuB1 PRO 538 HD2 0.07 0.03 0.20 -0.04 3.68 3.95 1zzuB1 PRO 538 HD3 0.10 0.21 0.18 -0.04 3.65 4.10 1zzuB1 GLU 539 H 0.04 0.07 -0.29 -0.55 8.60 7.88 1zzuB1 GLU 539 HA 0.03 0.13 0.37 -0.75 4.29 4.06 1zzuB1 GLU 539 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 1zzuB1 GLU 539 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 1zzuB1 GLU 539 HG2 0.02 0.06 -0.22 -0.04 2.34 2.16 1zzuB1 GLU 539 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1zzuB1 LEU 540 H 0.03 0.55 -0.48 -0.55 8.37 7.93 1zzuB1 LEU 540 HA 0.01 0.14 0.69 -0.75 4.35 4.44 1zzuB1 LEU 540 HB2 0.01 0.13 -0.02 -0.04 1.64 1.72 1zzuB1 LEU 540 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1zzuB1 LEU 540 HG 0.01 -0.09 -0.09 -0.04 1.64 1.43 1zzuB1 LEU 540 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 1zzuB1 LEU 540 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1zzuB1 VAL 541 H 0.03 0.38 -0.27 -0.55 8.24 7.83 1zzuB1 VAL 541 HA 0.02 0.07 0.74 -0.75 4.13 4.20 1zzuB1 VAL 541 HB 0.04 0.09 0.16 -0.04 2.12 2.37 1zzuB1 VAL 541 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.72 1zzuB1 VAL 541 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 1zzuB1 LEU 542 H 0.04 0.18 0.09 -0.55 8.37 8.13 1zzuB1 LEU 542 HA 0.01 0.13 0.53 -0.75 4.35 4.27 1zzuB1 LEU 542 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1zzuB1 LEU 542 HB3 0.04 -0.12 0.12 -0.04 1.64 1.64 1zzuB1 LEU 542 HG -0.05 -0.02 -0.24 -0.04 1.64 1.29 1zzuB1 LEU 542 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1zzuB1 LEU 542 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1zzuB1 GLU 543 H -0.00 0.28 0.22 -0.55 8.60 8.55 1zzuB1 GLU 543 HA 0.03 0.12 0.97 -0.75 4.29 4.65 1zzuB1 GLU 543 HB2 0.03 0.02 -0.03 -0.04 2.09 2.07 1zzuB1 GLU 543 HB3 0.04 -0.02 -0.14 -0.04 1.99 1.82 1zzuB1 GLU 543 HG2 0.13 -0.07 -0.27 -0.04 2.34 2.08 1zzuB1 GLU 543 HG3 0.07 0.06 -0.54 -0.04 2.34 1.90 1zzuB1 VAL 544 H -0.03 0.63 0.24 -0.55 8.24 8.54 1zzuB1 VAL 544 HA -0.13 0.29 1.02 -0.75 4.13 4.56 1zzuB1 VAL 544 HB -0.38 -0.10 0.01 -0.04 2.12 1.61 1zzuB1 VAL 544 HG13 -0.22 0.02 -0.36 -0.04 0.97 0.38 1zzuB1 VAL 544 HG23 -0.79 0.00 -0.24 -0.04 0.95 -0.11 1zzuB1 PRO 545 HA 0.01 0.11 0.59 -0.51 4.44 4.63 1zzuB1 PRO 545 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 1zzuB1 PRO 545 HB3 0.02 0.05 0.04 -0.04 2.02 2.08 1zzuB1 PRO 545 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 1zzuB1 PRO 545 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1zzuB1 PRO 545 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 1zzuB1 PRO 545 HD3 -0.05 0.25 0.19 -0.04 3.65 4.00 1zzuB1 ILE 546 H 0.10 0.60 0.24 -0.55 8.25 8.63 1zzuB1 ILE 546 HA 0.12 0.14 0.70 -0.75 4.18 4.38 1zzuB1 ILE 546 HB 0.29 -0.03 -0.08 -0.04 1.89 2.03 1zzuB1 ILE 546 HG12 0.22 0.02 -0.25 -0.04 1.49 1.44 1zzuB1 ILE 546 HG13 0.43 -0.07 -0.22 -0.04 1.21 1.31 1zzuB1 ILE 546 HG23 0.18 -0.01 -0.30 -0.04 0.93 0.76 1zzuB1 ILE 546 HD13 0.27 0.00 -0.26 -0.04 0.88 0.85 1zzuB1 ARG 547 H 0.08 0.31 0.17 -0.55 8.46 8.47 1zzuB1 ARG 547 HA 0.25 0.06 0.57 -0.75 4.34 4.47 1zzuB1 ARG 547 HB2 0.12 -0.05 0.06 -0.04 1.90 1.99 1zzuB1 ARG 547 HB3 0.12 0.06 -0.16 -0.04 1.80 1.77 1zzuB1 ARG 547 HG2 0.19 -0.03 -0.27 -0.04 1.67 1.52 1zzuB1 ARG 547 HG3 0.13 0.01 -0.14 -0.04 1.67 1.63 1zzuB1 ARG 547 HD2 0.04 -0.00 -0.21 -0.04 3.22 3.01 1zzuB1 ARG 547 HD3 0.03 0.05 -0.04 -0.04 3.22 3.23 1zzuB1 HIS 548 H 0.08 0.19 0.13 -0.55 8.41 8.27 1zzuB1 HIS 548 HA -0.29 0.24 0.91 -0.75 4.63 4.74 1zzuB1 HIS 548 HB2 -0.55 0.02 -0.01 -0.04 3.26 2.68 1zzuB1 HIS 548 HB3 -0.24 0.08 0.18 -0.04 3.20 3.17 1zzuB1 HIS 548 HD2 -0.37 0.15 -0.00 -0.04 6.97 6.70 1zzuB1 HIS 548 HE1 -0.74 0.07 0.01 -0.04 7.75 7.04 1zzuB1 PRO 549 HA -0.62 0.16 0.41 -0.51 4.44 3.88 1zzuB1 PRO 549 HB2 -0.59 0.04 -0.00 -0.04 2.28 1.69 1zzuB1 PRO 549 HB3 -1.73 0.07 0.08 -0.04 2.02 0.40 1zzuB1 PRO 549 HG2 -0.76 -0.04 0.05 -0.04 2.03 1.24 1zzuB1 PRO 549 HG3 -0.72 0.07 0.04 -0.04 2.03 1.38 1zzuB1 PRO 549 HD2 -1.66 0.03 0.17 -0.04 3.68 2.19 1zzuB1 PRO 549 HD3 -0.88 0.23 0.11 -0.04 3.65 3.07 1zzuB1 LYS 550 H 0.12 -0.08 -0.22 -0.55 8.42 7.69 1zzuB1 LYS 550 HA -0.12 0.31 1.01 -0.75 4.32 4.76 1zzuB1 LYS 550 HB2 -0.53 -0.03 -0.01 -0.04 1.87 1.26 1zzuB1 LYS 550 HB3 -0.17 0.03 0.05 -0.04 1.79 1.67 1zzuB1 LYS 550 HG2 -0.19 0.13 -0.28 -0.04 1.46 1.08 1zzuB1 LYS 550 HG3 -0.26 -0.07 -0.14 -0.04 1.46 0.95 1zzuB1 LYS 550 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.43 1zzuB1 LYS 550 HD3 -0.11 0.03 -0.03 -0.04 1.68 1.53 1zzuB1 LYS 550 HE2 -0.14 -0.03 -0.03 -0.04 2.99 2.75 1zzuB1 LYS 550 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 1zzuB1 PHE 551 H -0.16 -0.04 -0.07 -0.55 8.34 7.52 1zzuB1 PHE 551 HA -0.32 0.21 0.79 -0.75 4.62 4.54 1zzuB1 PHE 551 HB2 -1.02 -0.05 0.18 -0.04 3.15 2.22 1zzuB1 PHE 551 HB3 -2.12 -0.01 0.03 -0.04 3.06 0.93 1zzuB1 PHE 551 HD2 -0.52 0.04 -0.08 -0.04 7.28 6.68 1zzuB1 PHE 551 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.30 1zzuB1 PHE 551 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 1zzuB1 ASP 552 H 0.01 0.31 0.13 -0.55 8.40 8.30 1zzuB1 ASP 552 HA 0.01 0.14 0.36 -0.75 4.63 4.39 1zzuB1 ASP 552 HB2 0.05 0.08 0.07 -0.04 2.71 2.87 1zzuB1 ASP 552 HB3 0.10 0.00 0.08 -0.04 2.70 2.84 1zzuB1 TRP 553 H -0.26 0.07 -0.31 -0.55 7.97 6.92 1zzuB1 TRP 553 HA 0.06 0.16 0.54 -0.75 4.62 4.61 1zzuB1 TRP 553 HB2 -0.02 0.05 0.05 -0.04 3.23 3.27 1zzuB1 TRP 553 HB3 0.01 0.03 0.04 -0.04 3.23 3.28 1zzuB1 TRP 553 HD1 -0.00 0.00 0.02 -0.04 7.22 7.19 1zzuB1 TRP 553 HE1 -0.38 0.06 -0.03 -0.04 10.20 9.81 1zzuB1 TRP 553 HE3 -0.10 0.01 -0.56 -0.04 7.59 6.89 1zzuB1 TRP 553 HZ2 -0.96 0.02 -0.16 -0.04 7.44 6.29 1zzuB1 TRP 553 HZ3 -0.23 -0.00 -0.07 -0.04 7.13 6.79 1zzuB1 TRP 553 HH2 -0.09 0.03 -0.04 -0.04 7.19 7.04 1zzuB1 PHE 554 H -0.33 0.36 -0.34 -0.55 8.34 7.49 1zzuB1 PHE 554 HA 0.10 0.08 0.33 -0.75 4.62 4.38 1zzuB1 PHE 554 HB2 -0.57 -0.01 0.11 -0.04 3.15 2.65 1zzuB1 PHE 554 HB3 -0.09 -0.10 0.08 -0.04 3.06 2.91 1zzuB1 PHE 554 HD2 -0.11 0.07 -0.26 -0.04 7.28 6.94 1zzuB1 PHE 554 HE2 0.11 -0.00 -0.14 -0.04 7.38 7.31 1zzuB1 PHE 554 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.32 1zzuB1 LYS 555 H 0.17 0.18 -0.17 -0.55 8.42 8.05 1zzuB1 LYS 555 HA 0.20 0.32 0.46 -0.75 4.32 4.55 1zzuB1 LYS 555 HB2 0.10 0.04 0.04 -0.04 1.87 2.01 1zzuB1 LYS 555 HB3 0.12 -0.05 0.12 -0.04 1.79 1.94 1zzuB1 LYS 555 HG2 0.11 0.17 0.08 -0.04 1.46 1.78 1zzuB1 LYS 555 HG3 0.10 0.01 -0.24 -0.04 1.46 1.29 1zzuB1 LYS 555 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 1zzuB1 LYS 555 HD3 0.08 -0.01 0.03 -0.04 1.68 1.73 1zzuB1 LYS 555 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.96 1zzuB1 LYS 555 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1zzuB1 ASP 556 H 0.15 0.21 -0.47 -0.55 8.40 7.74 1zzuB1 ASP 556 HA 0.08 0.09 0.46 -0.75 4.63 4.50 1zzuB1 ASP 556 HB2 0.14 0.14 0.09 -0.04 2.71 3.03 1zzuB1 ASP 556 HB3 0.08 -0.02 0.14 -0.04 2.70 2.86 1zzuB1 LEU 557 H 0.03 0.54 -0.49 -0.55 8.37 7.91 1zzuB1 LEU 557 HA -0.00 0.04 0.51 -0.75 4.35 4.15 1zzuB1 LEU 557 HB2 -0.20 0.13 0.11 -0.04 1.64 1.64 1zzuB1 LEU 557 HB3 -0.13 -0.07 0.07 -0.04 1.64 1.48 1zzuB1 LEU 557 HG -0.07 0.07 0.04 -0.04 1.64 1.64 1zzuB1 LEU 557 HD13 -0.92 -0.02 -0.00 -0.04 0.93 -0.05 1zzuB1 LEU 557 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 1zzuB1 GLY 558 H 0.06 0.41 -0.26 -0.55 8.43 8.09 1zzuB1 GLY 558 HA2 0.08 0.06 0.28 -0.51 4.01 3.91 1zzuB1 GLY 558 HA3 0.10 0.03 0.36 -0.51 4.01 3.99 1zzuB1 LEU 559 H 0.05 0.08 -0.15 -0.55 8.37 7.80 1zzuB1 LEU 559 HA 0.01 0.17 0.70 -0.75 4.35 4.48 1zzuB1 LEU 559 HB2 0.07 -0.02 -0.01 -0.04 1.64 1.64 1zzuB1 LEU 559 HB3 -0.13 -0.00 0.02 -0.04 1.64 1.49 1zzuB1 LEU 559 HG -0.06 0.02 -0.20 -0.04 1.64 1.36 1zzuB1 LEU 559 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.47 1zzuB1 LEU 559 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.75 1zzuB1 LYS 560 H -0.47 0.38 0.26 -0.55 8.42 8.04 1zzuB1 LYS 560 HA 0.06 0.18 0.60 -0.75 4.32 4.41 1zzuB1 LYS 560 HB2 -0.07 0.01 -0.17 -0.04 1.87 1.60 1zzuB1 LYS 560 HB3 -0.14 0.07 -0.20 -0.04 1.79 1.48 1zzuB1 LYS 560 HG2 -0.98 -0.00 -0.14 -0.04 1.46 0.29 1zzuB1 LYS 560 HG3 -0.48 -0.03 -0.36 -0.04 1.46 0.55 1zzuB1 LYS 560 HD2 -0.06 -0.00 -0.20 -0.04 1.69 1.39 1zzuB1 LYS 560 HD3 -0.11 0.02 -0.17 -0.04 1.68 1.38 1zzuB1 LYS 560 HE2 -0.09 -0.03 -0.08 -0.04 2.99 2.75 1zzuB1 LYS 560 HE3 -0.08 -0.01 -0.11 -0.04 2.99 2.75 1zzuB1 TRP 561 H 0.18 0.49 0.25 -0.55 7.97 8.33 1zzuB1 TRP 561 HA 0.26 0.09 0.56 -0.75 4.62 4.78 1zzuB1 TRP 561 HB2 0.01 -0.02 -0.24 -0.04 3.23 2.94 1zzuB1 TRP 561 HB3 0.04 0.05 -0.08 -0.04 3.23 3.20 1zzuB1 TRP 561 HD1 -0.61 0.26 -0.03 -0.04 7.22 6.80 1zzuB1 TRP 561 HE1 -0.63 -0.01 -0.04 -0.04 10.20 9.48 1zzuB1 TRP 561 HE3 0.24 0.24 0.15 -0.04 7.59 8.18 1zzuB1 TRP 561 HZ2 0.20 -0.01 0.03 -0.04 7.44 7.61 1zzuB1 TRP 561 HZ3 0.11 0.04 0.03 -0.04 7.13 7.27 1zzuB1 TRP 561 HH2 0.47 -0.02 0.05 -0.04 7.19 7.65 1zzuB1 TYR 562 H -1.14 0.09 0.08 -0.55 8.29 6.76 1zzuB1 TYR 562 HA -0.02 0.21 0.77 -0.75 4.56 4.76 1zzuB1 TYR 562 HB2 -0.10 0.02 0.03 -0.04 3.06 2.97 1zzuB1 TYR 562 HB3 -0.30 0.00 -0.03 -0.04 2.98 2.60 1zzuB1 TYR 562 HD2 -0.74 0.00 -0.21 -0.04 7.15 6.16 1zzuB1 TYR 562 HE2 -0.47 -0.09 -0.05 -0.04 6.85 6.20 1zzuB1 GLY 563 H 0.16 0.65 0.22 -0.55 8.43 8.91 1zzuB1 GLY 563 HA2 0.51 0.08 0.48 -0.51 4.01 4.56 1zzuB1 GLY 563 HA3 0.17 0.06 0.27 -0.51 4.01 4.00 1zzuB1 LEU 564 H 0.32 0.06 -0.13 -0.55 8.37 8.07 1zzuB1 LEU 564 HA 0.20 0.33 0.90 -0.75 4.35 5.03 1zzuB1 LEU 564 HB2 0.14 0.03 -0.04 -0.04 1.64 1.73 1zzuB1 LEU 564 HB3 0.12 -0.08 0.09 -0.04 1.64 1.73 1zzuB1 LEU 564 HG 0.07 -0.06 -0.53 -0.04 1.64 1.08 1zzuB1 LEU 564 HD13 0.15 0.04 -0.18 -0.04 0.93 0.89 1zzuB1 LEU 564 HD23 0.09 0.00 -0.11 -0.04 0.89 0.84 1zzuB1 PRO 565 HA 0.09 0.05 0.54 -0.51 4.44 4.61 1zzuB1 PRO 565 HB2 -0.38 -0.01 -0.03 -0.04 2.28 1.82 1zzuB1 PRO 565 HB3 -1.49 0.02 -0.03 -0.04 2.02 0.48 1zzuB1 PRO 565 HG2 -0.20 -0.13 -0.04 -0.04 2.03 1.62 1zzuB1 PRO 565 HG3 -0.50 -0.05 -0.29 -0.04 2.03 1.14 1zzuB1 PRO 565 HD2 0.06 0.23 0.09 -0.04 3.68 4.02 1zzuB1 PRO 565 HD3 -0.00 0.37 0.15 -0.04 3.65 4.13 1zzuB1 ALA 566 H -0.04 0.12 0.09 -0.55 8.40 8.01 1zzuB1 ALA 566 HA -0.19 0.40 1.08 -0.75 4.34 4.87 1zzuB1 ALA 566 HB3 -0.14 -0.02 -0.11 -0.04 1.41 1.09 1zzuB1 VAL 567 H -0.47 0.20 0.13 -0.55 8.24 7.54 1zzuB1 VAL 567 HA -0.27 0.09 0.59 -0.75 4.13 3.79 1zzuB1 VAL 567 HB -1.56 0.05 0.18 -0.04 2.12 0.74 1zzuB1 VAL 567 HG13 -0.32 -0.00 -0.09 -0.04 0.97 0.51 1zzuB1 VAL 567 HG23 -0.13 -0.00 0.03 -0.04 0.95 0.80 1zzuB1 SER 568 H -0.20 0.65 0.29 -0.55 8.46 8.65 1zzuB1 SER 568 HA -0.19 0.14 0.98 -0.75 4.49 4.67 1zzuB1 SER 568 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.89 1zzuB1 SER 568 HB3 -0.14 -0.04 -0.16 -0.04 3.93 3.55 1zzuB1 ASN 569 H -0.12 0.03 0.10 -0.55 8.53 8.00 1zzuB1 ASN 569 HA -0.03 0.35 1.10 -0.75 4.76 5.43 1zzuB1 ASN 569 HB2 -0.09 0.01 0.18 -0.04 2.88 2.94 1zzuB1 ASN 569 HB3 -0.08 0.15 0.01 -0.04 2.79 2.83 1zzuB1 ASN 569 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.95 1zzuB1 ASN 569 HD22 -0.07 0.01 0.04 -0.04 7.74 7.68 1zzuB1 MET 570 H -0.00 0.00 -0.16 -0.55 8.47 7.76 1zzuB1 MET 570 HA 0.10 0.21 0.83 -0.75 4.52 4.90 1zzuB1 MET 570 HB2 0.22 -0.02 -0.08 -0.04 2.15 2.23 1zzuB1 MET 570 HB3 0.19 0.06 0.01 -0.04 2.03 2.26 1zzuB1 MET 570 HG2 0.15 0.04 -0.16 -0.04 2.63 2.62 1zzuB1 MET 570 HG3 0.04 -0.15 -0.11 -0.04 2.56 2.29 1zzuB1 MET 570 HE3 -0.27 0.02 -0.32 -0.04 2.10 1.49 1zzuB1 LEU 571 H 0.12 0.64 0.24 -0.55 8.37 8.82 1zzuB1 LEU 571 HA 0.13 0.31 0.86 -0.75 4.35 4.89 1zzuB1 LEU 571 HB2 0.05 0.05 -0.16 -0.04 1.64 1.54 1zzuB1 LEU 571 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.58 1zzuB1 LEU 571 HG 0.05 -0.03 -0.42 -0.04 1.64 1.20 1zzuB1 LEU 571 HD13 0.00 0.00 -0.17 -0.04 0.93 0.72 1zzuB1 LEU 571 HD23 0.00 -0.02 -0.47 -0.04 0.89 0.36 1zzuB1 LEU 572 H 0.16 0.61 0.16 -0.55 8.37 8.76 1zzuB1 LEU 572 HA -0.15 0.29 0.92 -0.75 4.35 4.65 1zzuB1 LEU 572 HB2 0.05 0.04 -0.04 -0.04 1.64 1.65 1zzuB1 LEU 572 HB3 0.13 0.01 0.16 -0.04 1.64 1.90 1zzuB1 LEU 572 HG -0.11 -0.09 -0.36 -0.04 1.64 1.04 1zzuB1 LEU 572 HD13 -0.65 0.04 -0.17 -0.04 0.93 0.11 1zzuB1 LEU 572 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.50 1zzuB1 GLU 573 H -0.13 0.69 0.32 -0.55 8.60 8.93 1zzuB1 GLU 573 HA -0.01 0.39 1.08 -0.75 4.29 5.00 1zzuB1 GLU 573 HB2 -0.04 0.03 -0.08 -0.04 2.09 1.96 1zzuB1 GLU 573 HB3 -0.07 -0.03 0.13 -0.04 1.99 1.98 1zzuB1 GLU 573 HG2 -0.07 -0.17 -0.37 -0.04 2.34 1.69 1zzuB1 GLU 573 HG3 -0.06 0.12 -0.21 -0.04 2.34 2.15 1zzuB1 ILE 574 H -0.03 0.60 0.14 -0.55 8.25 8.42 1zzuB1 ILE 574 HA -0.28 0.13 0.89 -0.75 4.18 4.17 1zzuB1 ILE 574 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1zzuB1 ILE 574 HG12 -0.22 0.09 -0.18 -0.04 1.49 1.14 1zzuB1 ILE 574 HG13 -0.13 -0.04 -0.64 -0.04 1.21 0.36 1zzuB1 ILE 574 HG23 -0.77 0.00 -0.14 -0.04 0.93 -0.03 1zzuB1 ILE 574 HD13 -0.31 0.01 -0.16 -0.04 0.88 0.37 1zzuB1 GLY 575 H -0.31 0.21 0.06 -0.55 8.43 7.84 1zzuB1 GLY 575 HA2 0.03 0.21 0.28 -0.51 4.01 4.01 1zzuB1 GLY 575 HA3 -0.11 0.03 0.33 -0.51 4.01 3.75 1zzuB1 GLY 576 H -0.05 0.06 -0.34 -0.55 8.43 7.56 1zzuB1 GLY 576 HA2 -0.01 0.00 0.23 -0.51 4.01 3.72 1zzuB1 GLY 576 HA3 0.04 0.14 0.49 -0.51 4.01 4.17 1zzuB1 LEU 577 H -0.10 0.45 -0.56 -0.55 8.37 7.61 1zzuB1 LEU 577 HA -0.20 0.12 0.64 -0.75 4.35 4.16 1zzuB1 LEU 577 HB2 -0.19 0.05 0.09 -0.04 1.64 1.55 1zzuB1 LEU 577 HB3 -0.53 -0.03 0.04 -0.04 1.64 1.07 1zzuB1 LEU 577 HG -0.38 0.10 -0.05 -0.04 1.64 1.28 1zzuB1 LEU 577 HD13 -0.64 -0.02 -0.03 -0.04 0.93 0.20 1zzuB1 LEU 577 HD23 -0.33 -0.01 -0.01 -0.04 0.89 0.50 1zzuB1 GLU 578 H -0.31 0.20 0.19 -0.55 8.60 8.13 1zzuB1 GLU 578 HA -0.11 0.28 0.99 -0.75 4.29 4.68 1zzuB1 GLU 578 HB2 -0.12 -0.05 0.16 -0.04 2.09 2.04 1zzuB1 GLU 578 HB3 -0.07 0.03 -0.09 -0.04 1.99 1.82 1zzuB1 GLU 578 HG2 -0.06 0.02 -0.26 -0.04 2.34 2.00 1zzuB1 GLU 578 HG3 -0.09 0.06 -0.25 -0.04 2.34 2.02 1zzuB1 PHE 579 H 0.12 0.79 0.19 -0.55 8.34 8.88 1zzuB1 PHE 579 HA -0.01 0.11 0.84 -0.75 4.62 4.81 1zzuB1 PHE 579 HB2 -0.03 0.01 0.22 -0.04 3.15 3.31 1zzuB1 PHE 579 HB3 -0.00 0.09 -0.01 -0.04 3.06 3.09 1zzuB1 PHE 579 HD2 -0.10 0.33 -0.09 -0.04 7.28 7.38 1zzuB1 PHE 579 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.08 1zzuB1 PHE 579 HZ -0.16 -0.07 -0.04 -0.04 7.32 7.00 1zzuB1 SER 580 H 0.07 0.20 0.06 -0.55 8.46 8.24 1zzuB1 SER 580 HA 0.08 0.07 0.41 -0.75 4.49 4.30 1zzuB1 SER 580 HB2 0.05 0.06 0.08 -0.04 3.95 4.11 1zzuB1 SER 580 HB3 0.03 -0.06 0.03 -0.04 3.93 3.89 1zzuB1 ALA 581 H 0.21 0.09 -0.42 -0.55 8.40 7.74 1zzuB1 ALA 581 HA 0.17 0.19 0.76 -0.75 4.34 4.71 1zzuB1 ALA 581 HB3 0.27 -0.00 -0.22 -0.04 1.41 1.42 1zzuB1 CYS 582 H 0.16 0.25 -0.09 -0.55 8.50 8.27 1zzuB1 CYS 582 HA 0.11 0.31 0.86 -0.75 4.58 5.11 1zzuB1 CYS 582 HB2 0.20 -0.04 0.05 -0.04 2.97 3.14 1zzuB1 CYS 582 HB3 0.17 -0.02 -0.17 -0.04 2.97 2.90 1zzuB1 PRO 583 HA -0.18 0.25 0.60 -0.51 4.44 4.60 1zzuB1 PRO 583 HB2 -0.20 0.00 -0.07 -0.04 2.28 1.98 1zzuB1 PRO 583 HB3 -0.06 -0.01 0.09 -0.04 2.02 1.99 1zzuB1 PRO 583 HG2 0.05 -0.04 0.09 -0.04 2.03 2.10 1zzuB1 PRO 583 HG3 0.19 -0.03 0.00 -0.04 2.03 2.15 1zzuB1 PRO 583 HD2 0.20 0.26 -0.02 -0.04 3.68 4.08 1zzuB1 PRO 583 HD3 0.21 0.05 0.04 -0.04 3.65 3.91 1zzuB1 PHE 584 H -0.58 0.52 0.33 -0.55 8.34 8.05 1zzuB1 PHE 584 HA 0.10 0.26 1.05 -0.75 4.62 5.27 1zzuB1 PHE 584 HB2 -0.27 0.02 0.11 -0.04 3.15 2.97 1zzuB1 PHE 584 HB3 -0.12 0.04 -0.03 -0.04 3.06 2.91 1zzuB1 PHE 584 HD2 -0.37 0.12 -0.20 -0.04 7.28 6.80 1zzuB1 PHE 584 HE2 -0.52 -0.05 -0.09 -0.04 7.38 6.68 1zzuB1 PHE 584 HZ -0.44 -0.04 -0.06 -0.04 7.32 6.74 1zzuB1 SER 585 H 0.14 0.66 0.41 -0.55 8.46 9.13 1zzuB1 SER 585 HA -0.03 0.09 0.84 -0.75 4.49 4.63 1zzuB1 SER 585 HB2 0.08 0.10 -0.05 -0.04 3.95 4.04 1zzuB1 SER 585 HB3 0.05 -0.09 -0.22 -0.04 3.93 3.63 1zzuB1 GLY 586 H -0.09 0.21 0.04 -0.55 8.43 8.04 1zzuB1 GLY 586 HA2 -0.14 0.13 0.71 -0.51 4.01 4.20 1zzuB1 GLY 586 HA3 -0.40 -0.06 0.36 -0.51 4.01 3.39 1zzuB1 TRP 587 H -0.39 0.25 0.19 -0.55 7.97 7.47 1zzuB1 TRP 587 HA 0.01 0.20 0.50 -0.75 4.62 4.58 1zzuB1 TRP 587 HB2 0.10 0.10 -0.01 -0.04 3.23 3.38 1zzuB1 TRP 587 HB3 0.07 0.18 -0.03 -0.04 3.23 3.40 1zzuB1 TRP 587 HD1 0.06 0.08 -0.36 -0.04 7.22 6.97 1zzuB1 TRP 587 HE1 0.07 -0.08 -0.13 -0.04 10.20 10.02 1zzuB1 TRP 587 HE3 0.06 0.14 -0.47 -0.04 7.59 7.28 1zzuB1 TRP 587 HZ2 0.07 -0.05 -0.06 -0.04 7.44 7.37 1zzuB1 TRP 587 HZ3 0.08 0.00 -0.07 -0.04 7.13 7.11 1zzuB1 TRP 587 HH2 0.08 0.01 -0.03 -0.04 7.19 7.21 1zzuB1 TYR 588 H 0.40 0.33 0.16 -0.55 8.29 8.64 1zzuB1 TYR 588 HA 0.06 0.06 0.59 -0.75 4.56 4.51 1zzuB1 TYR 588 HB2 -0.04 0.15 0.14 -0.04 3.06 3.26 1zzuB1 TYR 588 HB3 -0.15 -0.05 -0.19 -0.04 2.98 2.56 1zzuB1 TYR 588 HD2 0.08 0.07 0.03 -0.04 7.15 7.30 1zzuB1 TYR 588 HE2 0.07 0.06 -0.18 -0.04 6.85 6.76 1zzuB1 MET 589 H 0.18 0.16 0.26 -0.55 8.47 8.52 1zzuB1 MET 589 HA 0.11 0.28 0.88 -0.75 4.52 5.03 1zzuB1 MET 589 HB2 0.06 0.10 0.10 -0.04 2.15 2.37 1zzuB1 MET 589 HB3 0.03 -0.06 0.18 -0.04 2.03 2.14 1zzuB1 MET 589 HG2 0.01 -0.29 -0.07 -0.04 2.63 2.24 1zzuB1 MET 589 HG3 0.06 0.14 -0.09 -0.04 2.56 2.63 1zzuB1 MET 589 HE3 -0.06 0.02 0.03 -0.04 2.10 2.05 1zzuB1 GLY 590 H -0.01 0.67 0.27 -0.55 8.43 8.82 1zzuB1 GLY 590 HA2 -0.24 0.13 0.29 -0.51 4.01 3.68 1zzuB1 GLY 590 HA3 -0.09 0.04 0.36 -0.51 4.01 3.81 1zzuB1 THR 591 H -0.07 0.12 -0.11 -0.55 8.28 7.67 1zzuB1 THR 591 HA -0.18 -0.00 0.42 -0.75 4.39 3.87 1zzuB1 THR 591 HB -0.21 0.04 0.04 -0.04 4.32 4.15 1zzuB1 THR 591 HG23 -0.37 -0.00 0.04 -0.04 1.22 0.84 1zzuB1 GLU 592 H -0.12 0.42 -0.24 -0.55 8.60 8.12 1zzuB1 GLU 592 HA -0.13 0.06 0.45 -0.75 4.29 3.92 1zzuB1 GLU 592 HB2 0.02 0.09 0.13 -0.04 2.09 2.30 1zzuB1 GLU 592 HB3 0.08 0.03 0.06 -0.04 1.99 2.11 1zzuB1 GLU 592 HG2 0.00 0.04 0.09 -0.04 2.34 2.44 1zzuB1 GLU 592 HG3 0.03 -0.05 0.15 -0.04 2.34 2.43 1zzuB1 ILE 593 H -0.45 0.32 -0.19 -0.55 8.25 7.38 1zzuB1 ILE 593 HA -1.01 0.10 0.69 -0.75 4.18 3.20 1zzuB1 ILE 593 HB -0.70 0.03 0.14 -0.04 1.89 1.32 1zzuB1 ILE 593 HG12 -1.68 0.03 -0.05 -0.04 1.49 -0.25 1zzuB1 ILE 593 HG13 -1.10 -0.10 -0.03 -0.04 1.21 -0.06 1zzuB1 ILE 593 HG23 -1.43 0.01 -0.16 -0.04 0.93 -0.69 1zzuB1 ILE 593 HD13 -0.95 0.03 -0.06 -0.04 0.88 -0.14 1zzuB1 GLY 594 H -0.37 0.49 0.14 -0.55 8.43 8.15 1zzuB1 GLY 594 HA2 -0.10 0.10 0.26 -0.51 4.01 3.75 1zzuB1 GLY 594 HA3 -0.13 0.00 0.20 -0.51 4.01 3.58 1zzuB1 VAL 595 H -0.19 0.34 -0.10 -0.55 8.24 7.73 1zzuB1 VAL 595 HA -0.06 0.15 0.77 -0.75 4.13 4.23 1zzuB1 VAL 595 HB -0.16 0.12 0.16 -0.04 2.12 2.21 1zzuB1 VAL 595 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 1zzuB1 VAL 595 HG23 -0.16 -0.04 -0.08 -0.04 0.95 0.63 1zzuB1 ARG 596 H -0.17 0.40 0.06 -0.55 8.46 8.20 1zzuB1 ARG 596 HA -0.07 0.05 0.49 -0.75 4.34 4.06 1zzuB1 ARG 596 HB2 -0.13 0.21 0.27 -0.04 1.90 2.20 1zzuB1 ARG 596 HB3 -0.08 -0.01 0.06 -0.04 1.80 1.73 1zzuB1 ARG 596 HG2 -0.15 -0.03 0.07 -0.04 1.67 1.52 1zzuB1 ARG 596 HG3 -0.15 0.05 0.06 -0.04 1.67 1.58 1zzuB1 ARG 596 HD2 -0.11 -0.06 -0.10 -0.04 3.22 2.91 1zzuB1 ARG 596 HD3 -0.16 0.06 0.01 -0.04 3.22 3.09 1zzuB1 ASN 597 H -0.30 0.51 0.19 -0.55 8.53 8.39 1zzuB1 ASN 597 HA -0.00 0.02 0.47 -0.75 4.76 4.49 1zzuB1 ASN 597 HB2 -1.10 0.08 0.25 -0.04 2.88 2.06 1zzuB1 ASN 597 HB3 -0.78 -0.03 0.12 -0.04 2.79 2.06 1zzuB1 ASN 597 HD21 -0.13 -0.03 -0.07 -0.04 7.03 6.76 1zzuB1 ASN 597 HD22 -1.64 -0.04 0.01 -0.04 7.74 6.03 1zzuB1 TYR 598 H -0.15 0.36 -0.28 -0.55 8.29 7.67 1zzuB1 TYR 598 HA 0.08 0.13 0.78 -0.75 4.56 4.80 1zzuB1 TYR 598 HB2 -0.06 0.16 0.03 -0.04 3.06 3.15 1zzuB1 TYR 598 HB3 0.05 -0.09 -0.05 -0.04 2.98 2.85 1zzuB1 TYR 598 HD2 -0.06 -0.00 -0.17 -0.04 7.15 6.87 1zzuB1 TYR 598 HE2 0.05 0.03 -0.10 -0.04 6.85 6.79 1zzuB1 CYS 599 H 0.06 0.30 -0.26 -0.55 8.50 8.05 1zzuB1 CYS 599 HA 0.10 0.01 1.08 -0.75 4.58 5.02 1zzuB1 CYS 599 HB2 0.01 0.34 0.20 -0.04 2.97 3.48 1zzuB1 CYS 599 HB3 0.03 -0.12 0.12 -0.04 2.97 2.96 1zzuB1 ASP 600 H 0.04 0.42 0.07 -0.55 8.40 8.38 1zzuB1 ASP 600 HA 0.00 0.03 0.49 -0.75 4.63 4.40 1zzuB1 ASP 600 HB2 0.04 0.22 0.16 -0.04 2.71 3.10 1zzuB1 ASP 600 HB3 0.03 -0.18 -0.03 -0.04 2.70 2.47 1zzuB1 ASN 601 H 0.02 0.13 0.21 -0.55 8.53 8.34 1zzuB1 ASN 601 HA 0.04 0.10 0.41 -0.75 4.76 4.56 1zzuB1 ASN 601 HB2 0.02 -0.05 0.14 -0.04 2.88 2.95 1zzuB1 ASN 601 HB3 0.03 0.06 0.04 -0.04 2.79 2.87 1zzuB1 ASN 601 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1zzuB1 ASN 601 HD22 0.01 0.01 0.05 -0.04 7.74 7.78 1zzuB1 SER 602 H 0.03 -0.02 -0.25 -0.55 8.46 7.67 1zzuB1 SER 602 HA 0.03 0.24 0.65 -0.75 4.49 4.65 1zzuB1 ARG 603 H 0.06 0.33 -0.65 -0.55 8.46 7.65 1zzuB1 ARG 603 HA 0.07 0.07 0.85 -0.75 4.34 4.58 1zzuB1 ARG 603 HB2 0.13 0.02 0.11 -0.04 1.90 2.12 1zzuB1 ARG 603 HB3 0.26 0.10 0.32 -0.04 1.80 2.44 1zzuB1 ARG 603 HG2 0.07 -0.16 -0.30 -0.04 1.67 1.24 1zzuB1 ARG 603 HG3 0.09 0.06 -0.04 -0.04 1.67 1.73 1zzuB1 ARG 603 HD2 0.11 0.09 0.04 -0.04 3.22 3.42 1zzuB1 ARG 603 HD3 0.11 -0.02 -0.04 -0.04 3.22 3.22 1zzuB1 TYR 604 H 0.43 0.51 0.26 -0.55 8.29 8.93 1zzuB1 TYR 604 HA 0.10 0.18 0.55 -0.75 4.56 4.64 1zzuB1 TYR 604 HB2 0.27 0.03 0.28 -0.04 3.06 3.60 1zzuB1 TYR 604 HB3 0.12 -0.04 0.11 -0.04 2.98 3.12 1zzuB1 TYR 604 HD2 0.20 0.06 0.10 -0.04 7.15 7.47 1zzuB1 TYR 604 HE2 0.05 -0.04 0.02 -0.04 6.85 6.84 1zzuB1 ASN 605 H 0.17 0.04 -0.40 -0.55 8.53 7.79 1zzuB1 ASN 605 HA 0.10 -0.05 0.20 -0.75 4.76 4.26 1zzuB1 ASN 605 HB2 0.06 0.19 -0.11 -0.04 2.88 2.98 1zzuB1 ASN 605 HB3 0.06 0.12 -0.14 -0.04 2.79 2.80 1zzuB1 ASN 605 HD21 0.05 -0.12 0.07 -0.04 7.03 7.00 1zzuB1 ASN 605 HD22 0.04 0.11 0.08 -0.04 7.74 7.93 1zzuB1 ILE 606 H 0.13 0.59 0.13 -0.55 8.25 8.55 1zzuB1 ILE 606 HA 0.07 0.25 0.86 -0.75 4.18 4.61 1zzuB1 ILE 606 HB 0.01 -0.08 0.13 -0.04 1.89 1.91 1zzuB1 ILE 606 HG12 0.11 0.17 -0.10 -0.04 1.49 1.63 1zzuB1 ILE 606 HG13 0.10 -0.10 -0.37 -0.04 1.21 0.80 1zzuB1 ILE 606 HG23 0.04 0.06 -0.09 -0.04 0.93 0.89 1zzuB1 ILE 606 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70 1zzuB1 LEU 607 H 0.11 0.20 -0.12 -0.55 8.37 8.01 1zzuB1 LEU 607 HA 0.16 0.05 0.29 -0.75 4.35 4.10 1zzuB1 LEU 607 HB2 0.12 0.05 0.09 -0.04 1.64 1.86 1zzuB1 LEU 607 HB3 0.17 -0.04 -0.05 -0.04 1.64 1.68 1zzuB1 LEU 607 HG 0.06 0.04 0.07 -0.04 1.64 1.77 1zzuB1 LEU 607 HD13 -0.08 0.00 0.03 -0.04 0.93 0.84 1zzuB1 LEU 607 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 1zzuB1 GLU 608 H 0.17 0.22 -0.16 -0.55 8.60 8.28 1zzuB1 GLU 608 HA 0.21 0.03 0.39 -0.75 4.29 4.17 1zzuB1 GLU 608 HB2 0.08 0.08 0.10 -0.04 2.09 2.31 1zzuB1 GLU 608 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 1zzuB1 GLU 608 HG2 0.17 -0.04 0.02 -0.04 2.34 2.45 1zzuB1 GLU 608 HG3 0.23 -0.00 0.03 -0.04 2.34 2.56 1zzuB1 GLU 609 H 0.04 0.21 -0.12 -0.55 8.60 8.19 1zzuB1 GLU 609 HA -0.07 0.04 0.43 -0.75 4.29 3.94 1zzuB1 GLU 609 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 1zzuB1 GLU 609 HB3 -0.00 0.11 0.13 -0.04 1.99 2.19 1zzuB1 GLU 609 HG2 -0.07 -0.03 -0.17 -0.04 2.34 2.03 1zzuB1 GLU 609 HG3 -0.07 -0.03 0.06 -0.04 2.34 2.26 1zzuB1 VAL 610 H 0.07 0.49 -0.18 -0.55 8.24 8.07 1zzuB1 VAL 610 HA 0.07 0.06 0.45 -0.75 4.13 3.96 1zzuB1 VAL 610 HB 0.19 0.06 0.07 -0.04 2.12 2.40 1zzuB1 VAL 610 HG13 0.40 -0.02 -0.11 -0.04 0.97 1.21 1zzuB1 VAL 610 HG23 0.08 0.04 -0.02 -0.04 0.95 1.01 1zzuB1 ALA 611 H 0.14 0.57 -0.12 -0.55 8.40 8.44 1zzuB1 ALA 611 HA 0.13 0.00 0.39 -0.75 4.34 4.10 1zzuB1 ALA 611 HB3 0.24 0.00 0.03 -0.04 1.41 1.64 1zzuB1 LYS 612 H -0.12 0.56 -0.18 -0.55 8.42 8.13 1zzuB1 LYS 612 HA -0.21 0.01 0.47 -0.75 4.32 3.84 1zzuB1 LYS 612 HB2 -0.19 0.13 0.19 -0.04 1.87 1.97 1zzuB1 LYS 612 HB3 -0.20 -0.02 0.02 -0.04 1.79 1.55 1zzuB1 LYS 612 HG2 -0.19 -0.05 0.03 -0.04 1.46 1.21 1zzuB1 LYS 612 HG3 -0.18 0.16 0.07 -0.04 1.46 1.47 1zzuB1 LYS 612 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.47 1zzuB1 LYS 612 HD3 -0.12 -0.00 -0.01 -0.04 1.68 1.50 1zzuB1 LYS 612 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1zzuB1 LYS 612 HE3 -0.11 -0.05 -0.12 -0.04 2.99 2.67 1zzuB1 LYS 613 H -0.36 0.48 -0.10 -0.55 8.42 7.88 1zzuB1 LYS 613 HA -0.68 0.03 0.36 -0.75 4.32 3.27 1zzuB1 LYS 613 HB2 -1.32 0.11 0.11 -0.04 1.87 0.73 1zzuB1 LYS 613 HB3 -2.91 -0.09 -0.01 -0.04 1.79 -1.26 1zzuB1 LYS 613 HG2 -0.43 0.24 0.13 -0.04 1.46 1.37 1zzuB1 LYS 613 HG3 -0.55 -0.03 -0.02 -0.04 1.46 0.81 1zzuB1 LYS 613 HD2 -0.74 -0.05 0.01 -0.04 1.69 0.87 1zzuB1 LYS 613 HD3 -0.44 -0.03 -0.01 -0.04 1.68 1.16 1zzuB1 LYS 613 HE2 -0.14 0.03 -0.04 -0.04 2.99 2.79 1zzuB1 LYS 613 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.73 1zzuB1 MET 614 H -0.27 0.34 -0.41 -0.55 8.47 7.59 1zzuB1 MET 614 HA -0.19 0.04 0.53 -0.75 4.52 4.15 1zzuB1 MET 614 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 1zzuB1 MET 614 HB3 0.02 -0.06 0.03 -0.04 2.03 1.98 1zzuB1 MET 614 HG2 -0.13 -0.05 -0.02 -0.04 2.63 2.39 1zzuB1 MET 614 HG3 0.28 0.11 -0.02 -0.04 2.56 2.88 1zzuB1 MET 614 HE3 0.24 -0.00 -0.10 -0.04 2.10 2.19 1zzuB1 ASP 615 H -0.23 0.42 -0.68 -0.55 8.40 7.36 1zzuB1 ASP 615 HA -0.15 0.06 0.41 -0.75 4.63 4.18 1zzuB1 ASP 615 HB2 -0.15 0.03 -0.07 -0.04 2.71 2.48 1zzuB1 ASP 615 HB3 -0.09 0.06 0.08 -0.04 2.70 2.72 1zzuB1 LEU 616 H -0.09 0.40 -0.00 -0.55 8.37 8.12 1zzuB1 LEU 616 HA 0.01 0.15 0.61 -0.75 4.35 4.36 1zzuB1 LEU 616 HB2 0.03 -0.05 -0.08 -0.04 1.64 1.49 1zzuB1 LEU 616 HB3 0.15 -0.08 -0.01 -0.04 1.64 1.65 1zzuB1 LEU 616 HG 0.05 0.07 -0.15 -0.04 1.64 1.57 1zzuB1 LEU 616 HD13 0.25 -0.05 0.02 -0.04 0.93 1.10 1zzuB1 LEU 616 HD23 0.10 0.03 -0.07 -0.04 0.89 0.91 1zzuB1 ASP 617 H 0.02 0.17 0.10 -0.55 8.40 8.14 1zzuB1 ASP 617 HA -0.09 0.13 0.57 -0.75 4.63 4.48 1zzuB1 ASP 617 HB2 -0.00 0.11 0.14 -0.04 2.71 2.91 1zzuB1 ASP 617 HB3 0.04 -0.02 0.24 -0.04 2.70 2.93 1zzuB1 MET 618 H -0.29 0.34 0.13 -0.55 8.47 8.11 1zzuB1 MET 618 HA -1.08 0.09 0.64 -0.75 4.52 3.42 1zzuB1 MET 618 HB2 -0.54 0.07 0.04 -0.04 2.15 1.67 1zzuB1 MET 618 HB3 -1.16 -0.02 0.11 -0.04 2.03 0.92 1zzuB1 MET 618 HG2 -1.87 -0.10 -0.18 -0.04 2.63 0.44 1zzuB1 MET 618 HG3 -0.59 0.17 -0.30 -0.04 2.56 1.80 1zzuB1 MET 618 HE3 -0.89 -0.02 0.00 -0.04 2.10 1.15 1zzuB1 ARG 619 H -0.10 0.08 -0.36 -0.55 8.46 7.52 1zzuB1 ARG 619 HA -0.06 0.17 0.55 -0.75 4.34 4.24 1zzuB1 ARG 619 HB2 -0.02 -0.02 0.02 -0.04 1.90 1.84 1zzuB1 ARG 619 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1zzuB1 ARG 619 HG2 -0.06 0.05 0.01 -0.04 1.67 1.63 1zzuB1 ARG 619 HG3 -0.09 -0.08 -0.03 -0.04 1.67 1.44 1zzuB1 ARG 619 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.17 1zzuB1 ARG 619 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17 1zzuB1 LYS 620 H 0.09 0.21 -0.18 -0.55 8.42 7.98 1zzuB1 LYS 620 HA 0.11 0.18 0.67 -0.75 4.32 4.52 1zzuB1 LYS 620 HB2 0.07 -0.08 0.02 -0.04 1.87 1.84 1zzuB1 LYS 620 HB3 0.05 0.18 -0.12 -0.04 1.79 1.86 1zzuB1 LYS 620 HG2 0.06 -0.07 -0.07 -0.04 1.46 1.34 1zzuB1 LYS 620 HG3 0.09 -0.12 -0.05 -0.04 1.46 1.34 1zzuB1 LYS 620 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 1zzuB1 LYS 620 HD3 0.03 0.07 -0.09 -0.04 1.68 1.65 1zzuB1 LYS 620 HE2 0.03 0.06 -0.05 -0.04 2.99 2.99 1zzuB1 LYS 620 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1zzuB1 THR 621 H 0.14 0.26 0.12 -0.55 8.28 8.25 1zzuB1 THR 621 HA 0.18 0.03 0.40 -0.75 4.39 4.24 1zzuB1 THR 621 HB -0.04 0.00 0.10 -0.04 4.32 4.34 1zzuB1 THR 621 HG23 0.09 0.03 0.07 -0.04 1.22 1.36 1zzuB1 SER 622 H 0.08 0.10 -0.32 -0.55 8.46 7.77 1zzuB1 SER 622 HA 0.03 0.10 0.36 -0.75 4.49 4.22 1zzuB1 SER 622 HB2 0.03 0.07 0.09 -0.04 3.95 4.10 1zzuB1 SER 622 HB3 0.03 0.02 0.08 -0.04 3.93 4.01 1zzuB1 SER 623 H 0.16 0.37 -0.45 -0.55 8.46 7.99 1zzuB1 SER 623 HA 0.08 0.15 0.63 -0.75 4.49 4.60 1zzuB1 SER 623 HB2 0.13 -0.03 0.16 -0.04 3.95 4.17 1zzuB1 SER 623 HB3 0.12 -0.04 0.12 -0.04 3.93 4.09 1zzuB1 LEU 624 H 0.05 0.53 -0.08 -0.55 8.37 8.33 1zzuB1 LEU 624 HA -0.11 0.02 0.37 -0.75 4.35 3.88 1zzuB1 LEU 624 HB2 0.03 0.25 0.04 -0.04 1.64 1.93 1zzuB1 LEU 624 HB3 -0.02 -0.14 0.20 -0.04 1.64 1.63 1zzuB1 LEU 624 HG 0.01 0.16 -0.33 -0.04 1.64 1.45 1zzuB1 LEU 624 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1zzuB1 LEU 624 HD23 -0.04 0.04 0.05 -0.04 0.89 0.90 1zzuB1 TRP 625 H 0.18 0.17 -0.11 -0.55 7.97 7.67 1zzuB1 TRP 625 HA 0.03 0.14 0.35 -0.75 4.62 4.39 1zzuB1 TRP 625 HB2 0.01 0.01 -0.11 -0.04 3.23 3.11 1zzuB1 TRP 625 HB3 0.01 0.16 -0.10 -0.04 3.23 3.26 1zzuB1 TRP 625 HD1 0.01 0.14 0.04 -0.04 7.22 7.37 1zzuB1 TRP 625 HE1 0.00 -0.00 -0.20 -0.04 10.20 9.96 1zzuB1 TRP 625 HE3 0.02 -0.02 -0.35 -0.04 7.59 7.19 1zzuB1 TRP 625 HZ2 0.00 0.05 -0.04 -0.04 7.44 7.41 1zzuB1 TRP 625 HZ3 0.01 0.02 -0.32 -0.04 7.13 6.81 1zzuB1 TRP 625 HH2 0.01 0.01 -0.07 -0.04 7.19 7.09 1zzuB1 LYS 626 H -1.12 0.10 -0.13 -0.55 8.42 6.72 1zzuB1 LYS 626 HA -0.44 0.10 0.36 -0.75 4.32 3.60 1zzuB1 LYS 626 HB2 -0.67 -0.03 0.07 -0.04 1.87 1.21 1zzuB1 LYS 626 HB3 -0.44 0.07 -0.03 -0.04 1.79 1.35 1zzuB1 LYS 626 HG2 -1.44 0.02 -0.02 -0.04 1.46 -0.02 1zzuB1 LYS 626 HG3 -2.62 -0.04 0.02 -0.04 1.46 -1.22 1zzuB1 LYS 626 HD2 -0.48 -0.00 0.01 -0.04 1.69 1.18 1zzuB1 LYS 626 HD3 -0.36 0.04 0.00 -0.04 1.68 1.32 1zzuB1 LYS 626 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.76 1zzuB1 LYS 626 HE3 -0.21 -0.00 -0.01 -0.04 2.99 2.73 1zzuB1 ASP 627 H -0.20 0.07 -0.32 -0.55 8.40 7.40 1zzuB1 ASP 627 HA -0.07 0.05 0.43 -0.75 4.63 4.29 1zzuB1 ASP 627 HB2 -0.03 0.20 0.11 -0.04 2.71 2.95 1zzuB1 ASP 627 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67 1zzuB1 GLN 628 H 0.04 0.52 -0.12 -0.55 8.47 8.36 1zzuB1 GLN 628 HA 0.08 0.03 0.47 -0.75 4.36 4.19 1zzuB1 GLN 628 HB2 0.15 0.05 0.18 -0.04 2.15 2.49 1zzuB1 GLN 628 HB3 0.14 -0.01 -0.00 -0.04 2.02 2.10 1zzuB1 GLN 628 HG2 0.08 -0.07 0.04 -0.04 2.40 2.41 1zzuB1 GLN 628 HG3 0.08 0.19 0.07 -0.04 2.39 2.69 1zzuB1 GLN 628 HE21 0.08 0.01 0.01 -0.04 6.97 7.03 1zzuB1 GLN 628 HE22 0.08 -0.04 0.01 -0.04 7.69 7.70 1zzuB1 ALA 629 H 0.15 0.61 -0.07 -0.55 8.40 8.53 1zzuB1 ALA 629 HA 0.23 0.03 0.37 -0.75 4.34 4.21 1zzuB1 ALA 629 HB3 0.22 0.01 0.04 -0.04 1.41 1.65 1zzuB1 LEU 630 H 0.06 0.48 -0.28 -0.55 8.37 8.09 1zzuB1 LEU 630 HA 0.08 0.03 0.38 -0.75 4.35 4.08 1zzuB1 LEU 630 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 1zzuB1 LEU 630 HB3 -0.00 0.11 0.16 -0.04 1.64 1.86 1zzuB1 LEU 630 HG -0.03 -0.08 -0.18 -0.04 1.64 1.31 1zzuB1 LEU 630 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1zzuB1 LEU 630 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1zzuB1 VAL 631 H 0.07 0.49 -0.18 -0.55 8.24 8.07 1zzuB1 VAL 631 HA 0.05 -0.03 0.39 -0.75 4.13 3.79 1zzuB1 VAL 631 HB 0.09 0.17 0.16 -0.04 2.12 2.49 1zzuB1 VAL 631 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 1zzuB1 VAL 631 HG23 0.05 0.05 0.07 -0.04 0.95 1.07 1zzuB1 GLU 632 H 0.16 0.47 -0.15 -0.55 8.60 8.54 1zzuB1 GLU 632 HA 0.19 0.00 0.42 -0.75 4.29 4.14 1zzuB1 GLU 632 HB2 0.31 0.14 0.12 -0.04 2.09 2.62 1zzuB1 GLU 632 HB3 0.32 -0.07 0.01 -0.04 1.99 2.21 1zzuB1 GLU 632 HG2 0.24 0.22 0.07 -0.04 2.34 2.83 1zzuB1 GLU 632 HG3 0.48 0.00 -0.00 -0.04 2.34 2.78 1zzuB1 ILE 633 H 0.20 0.61 -0.14 -0.55 8.25 8.37 1zzuB1 ILE 633 HA 0.18 0.02 0.39 -0.75 4.18 4.01 1zzuB1 ILE 633 HB 0.17 0.14 0.13 -0.04 1.89 2.29 1zzuB1 ILE 633 HG12 0.52 -0.03 -0.02 -0.04 1.49 1.92 1zzuB1 ILE 633 HG13 0.35 0.12 0.03 -0.04 1.21 1.67 1zzuB1 ILE 633 HG23 0.31 -0.02 -0.11 -0.04 0.93 1.07 1zzuB1 ILE 633 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.86 1zzuB1 ASN 634 H 0.06 0.52 -0.24 -0.55 8.53 8.33 1zzuB1 ASN 634 HA -0.02 -0.02 0.48 -0.75 4.76 4.44 1zzuB1 ASN 634 HB2 0.03 0.21 0.13 -0.04 2.88 3.21 1zzuB1 ASN 634 HB3 0.02 -0.12 -0.02 -0.04 2.79 2.64 1zzuB1 ASN 634 HD21 -0.05 -0.05 -0.42 -0.04 7.03 6.47 1zzuB1 ASN 634 HD22 0.01 0.62 0.00 -0.04 7.74 8.33 1zzuB1 ILE 635 H 0.00 0.47 -0.21 -0.55 8.25 7.97 1zzuB1 ILE 635 HA -0.06 -0.02 0.51 -0.75 4.18 3.86 1zzuB1 ILE 635 HB -0.07 0.14 0.24 -0.04 1.89 2.16 1zzuB1 ILE 635 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.40 1zzuB1 ILE 635 HG13 0.01 0.13 0.05 -0.04 1.21 1.36 1zzuB1 ILE 635 HG23 -0.40 -0.01 -0.07 -0.04 0.93 0.41 1zzuB1 ILE 635 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 1zzuB1 ALA 636 H -0.15 0.48 -0.19 -0.55 8.40 7.99 1zzuB1 ALA 636 HA -0.26 0.04 0.48 -0.75 4.34 3.84 1zzuB1 ALA 636 HB3 -0.58 0.04 -0.02 -0.04 1.41 0.81 1zzuB1 VAL 637 H -0.05 0.40 -0.15 -0.55 8.24 7.89 1zzuB1 VAL 637 HA 0.08 0.08 0.38 -0.75 4.13 3.92 1zzuB1 VAL 637 HB -0.10 0.00 0.15 -0.04 2.12 2.13 1zzuB1 VAL 637 HG13 -0.31 -0.01 -0.11 -0.04 0.97 0.50 1zzuB1 VAL 637 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 1zzuB1 LEU 638 H -0.04 0.42 -0.13 -0.55 8.37 8.07 1zzuB1 LEU 638 HA -0.04 0.01 0.38 -0.75 4.35 3.96 1zzuB1 LEU 638 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 1zzuB1 LEU 638 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 1zzuB1 LEU 638 HG -0.05 0.09 0.12 -0.04 1.64 1.75 1zzuB1 LEU 638 HD13 0.00 -0.04 0.04 -0.04 0.93 0.90 1zzuB1 LEU 638 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.69 1zzuB1 TYR 639 H 0.07 0.60 -0.08 -0.55 8.29 8.33 1zzuB1 TYR 639 HA -0.06 -0.02 0.40 -0.75 4.56 4.13 1zzuB1 TYR 639 HB2 -0.17 -0.05 0.14 -0.04 3.06 2.93 1zzuB1 TYR 639 HB3 -0.18 0.14 0.20 -0.04 2.98 3.10 1zzuB1 TYR 639 HD2 -0.12 0.08 -0.11 -0.04 7.15 6.96 1zzuB1 TYR 639 HE2 -0.07 0.01 -0.17 -0.04 6.85 6.58 1zzuB1 SER 640 H 0.06 0.58 -0.18 -0.55 8.46 8.38 1zzuB1 SER 640 HA -0.22 0.02 0.46 -0.75 4.49 4.00 1zzuB1 SER 640 HB2 0.16 0.02 0.13 -0.04 3.95 4.22 1zzuB1 SER 640 HB3 0.02 0.18 0.01 -0.04 3.93 4.10 1zzuB1 PHE 641 H 0.31 0.50 -0.05 -0.55 8.34 8.55 1zzuB1 PHE 641 HA -0.03 0.04 0.39 -0.75 4.62 4.26 1zzuB1 PHE 641 HB2 -0.03 0.00 0.16 -0.04 3.15 3.24 1zzuB1 PHE 641 HB3 -0.02 0.21 -0.07 -0.04 3.06 3.15 1zzuB1 PHE 641 HD2 0.02 0.17 -0.10 -0.04 7.28 7.33 1zzuB1 PHE 641 HE2 0.11 0.01 -0.04 -0.04 7.38 7.42 1zzuB1 PHE 641 HZ 0.10 0.09 -0.23 -0.04 7.32 7.24 1zzuB1 GLN 642 H 0.06 0.56 -0.06 -0.55 8.47 8.48 1zzuB1 GLN 642 HA -0.01 0.04 0.37 -0.75 4.36 4.02 1zzuB1 GLN 642 HB2 -0.04 0.08 0.13 -0.04 2.15 2.28 1zzuB1 GLN 642 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1zzuB1 GLN 642 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 1zzuB1 GLN 642 HG3 0.03 0.04 0.08 -0.04 2.39 2.49 1zzuB1 GLN 642 HE21 0.00 -0.09 -0.02 -0.04 6.97 6.82 1zzuB1 GLN 642 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 1zzuB1 SER 643 H -0.22 0.48 -0.29 -0.55 8.46 7.88 1zzuB1 SER 643 HA -0.18 -0.03 0.41 -0.75 4.49 3.94 1zzuB1 SER 643 HB2 -0.35 0.14 0.18 -0.04 3.95 3.88 1zzuB1 SER 643 HB3 -0.27 -0.09 0.03 -0.04 3.93 3.56 1zzuB1 ASP 644 H -0.13 0.42 -0.27 -0.55 8.40 7.87 1zzuB1 ASP 644 HA -0.09 0.09 0.72 -0.75 4.63 4.60 1zzuB1 ASP 644 HB2 -0.17 0.06 0.12 -0.04 2.71 2.68 1zzuB1 ASP 644 HB3 -0.12 -0.04 0.14 -0.04 2.70 2.64 1zzuB1 LYS 645 H -0.07 0.31 -0.55 -0.55 8.42 7.55 1zzuB1 LYS 645 HA -0.05 -0.01 0.28 -0.75 4.32 3.79 1zzuB1 LYS 645 HB2 -0.05 0.18 -0.10 -0.04 1.87 1.86 1zzuB1 LYS 645 HB3 -0.05 -0.07 0.19 -0.04 1.79 1.82 1zzuB1 LYS 645 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 1zzuB1 LYS 645 HG3 -0.06 0.09 -0.18 -0.04 1.46 1.27 1zzuB1 LYS 645 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.56 1zzuB1 LYS 645 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1zzuB1 LYS 645 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1zzuB1 LYS 645 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 1zzuB1 VAL 646 H -0.03 0.52 -0.10 -0.55 8.24 8.08 1zzuB1 VAL 646 HA -0.02 0.25 0.98 -0.75 4.13 4.59 1zzuB1 VAL 646 HB -0.19 -0.10 0.06 -0.04 2.12 1.85 1zzuB1 VAL 646 HG13 0.06 0.00 -0.04 -0.04 0.97 0.94 1zzuB1 VAL 646 HG23 -0.15 0.01 -0.18 -0.04 0.95 0.59 1zzuB1 THR 647 H -0.01 0.56 0.31 -0.55 8.28 8.60 1zzuB1 THR 647 HA -0.11 -0.02 0.37 -0.75 4.39 3.88 1zzuB1 THR 647 HB -0.13 -0.03 0.15 -0.04 4.32 4.26 1zzuB1 THR 647 HG23 -1.06 -0.01 -0.06 -0.04 1.22 0.05 1zzuB1 ILE 648 H -0.08 0.32 0.28 -0.55 8.25 8.22 1zzuB1 ILE 648 HA 0.17 0.17 0.52 -0.75 4.18 4.29 1zzuB1 ILE 648 HB 0.05 0.22 -0.15 -0.04 1.89 1.97 1zzuB1 ILE 648 HG12 -0.10 -0.17 -0.10 -0.04 1.49 1.08 1zzuB1 ILE 648 HG13 -0.10 0.11 -0.04 -0.04 1.21 1.14 1zzuB1 ILE 648 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 1zzuB1 ILE 648 HD13 -0.88 -0.02 -0.13 -0.04 0.88 -0.19 1zzuB1 VAL 649 H 0.15 0.48 0.34 -0.55 8.24 8.65 1zzuB1 VAL 649 HA 0.06 0.18 0.95 -0.75 4.13 4.57 1zzuB1 VAL 649 HB 0.30 0.11 -0.10 -0.04 2.12 2.39 1zzuB1 VAL 649 HG13 0.25 0.04 0.00 -0.04 0.97 1.22 1zzuB1 VAL 649 HG23 0.14 0.03 0.04 -0.04 0.95 1.11 1zzuB1 ASP 650 H 0.03 0.19 0.21 -0.55 8.40 8.28 1zzuB1 ASP 650 HA 0.02 0.06 0.73 -0.75 4.63 4.68 1zzuB1 ASP 650 HB2 -0.13 -0.02 0.20 -0.04 2.71 2.72 1zzuB1 ASP 650 HB3 -0.02 0.16 0.16 -0.04 2.70 2.96 1zzuB1 HIS 651 H 0.04 0.17 0.21 -0.55 8.41 8.29 1zzuB1 HIS 651 HA -0.06 0.13 0.45 -0.75 4.63 4.40 1zzuB1 HIS 651 HB2 -0.18 0.13 0.10 -0.04 3.26 3.28 1zzuB1 HIS 651 HB3 -0.13 -0.05 0.15 -0.04 3.20 3.13 1zzuB1 HIS 651 HD2 -0.46 0.14 -0.13 -0.04 6.97 6.47 1zzuB1 HIS 651 HE1 -0.08 0.05 -0.01 -0.04 7.75 7.66 1zzuB1 HIS 652 H -0.47 0.03 -0.18 -0.55 8.41 7.24 1zzuB1 HIS 652 HA -0.03 0.17 0.61 -0.75 4.63 4.63 1zzuB1 HIS 652 HB2 -0.13 -0.07 0.12 -0.04 3.26 3.14 1zzuB1 HIS 652 HB3 -0.06 0.10 0.06 -0.04 3.20 3.26 1zzuB1 HIS 652 HD2 -0.31 -0.04 0.04 -0.04 6.97 6.62 1zzuB1 HIS 652 HE1 0.03 0.06 -0.05 -0.04 7.75 7.74 1zzuB1 SER 653 H 0.04 0.02 -0.06 -0.55 8.46 7.92 1zzuB1 SER 653 HA 0.07 0.11 0.42 -0.75 4.49 4.33 1zzuB1 SER 653 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 1zzuB1 SER 653 HB3 0.06 -0.03 0.19 -0.04 3.93 4.10 1zzuB1 ALA 654 H 0.07 0.44 -0.11 -0.55 8.40 8.25 1zzuB1 ALA 654 HA 0.13 0.08 0.40 -0.75 4.34 4.19 1zzuB1 ALA 654 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 1zzuB1 THR 655 H 0.07 0.39 -0.18 -0.55 8.28 8.01 1zzuB1 THR 655 HA 0.15 0.11 0.53 -0.75 4.39 4.42 1zzuB1 THR 655 HB 0.10 -0.18 0.10 -0.04 4.32 4.30 1zzuB1 THR 655 HG23 0.00 0.02 0.13 -0.04 1.22 1.33 1zzuB1 GLU 656 H 0.11 0.50 -0.11 -0.55 8.60 8.56 1zzuB1 GLU 656 HA 0.10 0.00 0.48 -0.75 4.29 4.12 1zzuB1 GLU 656 HB2 0.09 0.06 0.17 -0.04 2.09 2.37 1zzuB1 GLU 656 HB3 0.08 0.09 0.19 -0.04 1.99 2.31 1zzuB1 GLU 656 HG2 0.06 -0.00 -0.11 -0.04 2.34 2.24 1zzuB1 GLU 656 HG3 0.06 -0.03 0.07 -0.04 2.34 2.40 1zzuB1 SER 657 H 0.11 0.57 -0.10 -0.55 8.46 8.50 1zzuB1 SER 657 HA 0.08 0.02 0.46 -0.75 4.49 4.29 1zzuB1 SER 657 HB2 0.13 0.12 0.19 -0.04 3.95 4.35 1zzuB1 SER 657 HB3 0.11 -0.05 0.03 -0.04 3.93 3.98 1zzuB1 PHE 658 H 0.25 0.50 -0.13 -0.55 8.34 8.42 1zzuB1 PHE 658 HA 0.12 -0.02 0.42 -0.75 4.62 4.38 1zzuB1 PHE 658 HB2 0.06 0.24 0.25 -0.04 3.15 3.66 1zzuB1 PHE 658 HB3 0.07 0.03 0.18 -0.04 3.06 3.30 1zzuB1 PHE 658 HD2 0.07 -0.04 -0.08 -0.04 7.28 7.20 1zzuB1 PHE 658 HE2 0.11 0.06 -0.07 -0.04 7.38 7.44 1zzuB1 PHE 658 HZ 0.08 0.09 -0.09 -0.04 7.32 7.36 1zzuB1 ILE 659 H 0.16 0.50 -0.22 -0.55 8.25 8.14 1zzuB1 ILE 659 HA -0.06 0.03 0.43 -0.75 4.18 3.84 1zzuB1 ILE 659 HB 0.08 0.15 0.17 -0.04 1.89 2.25 1zzuB1 ILE 659 HG12 0.20 0.14 0.02 -0.04 1.49 1.81 1zzuB1 ILE 659 HG13 0.14 -0.09 -0.09 -0.04 1.21 1.12 1zzuB1 ILE 659 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.77 1zzuB1 ILE 659 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.88 1zzuB1 LYS 660 H 0.03 0.43 -0.17 -0.55 8.42 8.15 1zzuB1 LYS 660 HA -0.01 0.00 0.43 -0.75 4.32 3.99 1zzuB1 LYS 660 HB2 0.05 0.14 0.19 -0.04 1.87 2.20 1zzuB1 LYS 660 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1zzuB1 LYS 660 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1zzuB1 LYS 660 HG3 0.04 0.15 0.09 -0.04 1.46 1.70 1zzuB1 LYS 660 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1zzuB1 LYS 660 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1zzuB1 LYS 660 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1zzuB1 LYS 660 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1zzuB1 HIS 661 H 0.04 0.57 -0.12 -0.55 8.41 8.34 1zzuB1 HIS 661 HA -0.04 0.02 0.40 -0.75 4.63 4.25 1zzuB1 HIS 661 HB2 -0.03 -0.06 0.08 -0.04 3.26 3.22 1zzuB1 HIS 661 HB3 -0.22 0.10 0.18 -0.04 3.20 3.22 1zzuB1 HIS 661 HD2 -0.24 0.04 -0.15 -0.04 6.97 6.57 1zzuB1 HIS 661 HE1 0.07 0.01 -0.05 -0.04 7.75 7.73 1zzuB1 MET 662 H -0.38 0.71 -0.11 -0.55 8.47 8.14 1zzuB1 MET 662 HA -0.36 0.04 0.33 -0.75 4.52 3.78 1zzuB1 MET 662 HB2 -0.73 0.08 0.09 -0.04 2.15 1.55 1zzuB1 MET 662 HB3 -0.22 0.06 0.14 -0.04 2.03 1.96 1zzuB1 MET 662 HG2 0.07 -0.08 -0.22 -0.04 2.63 2.36 1zzuB1 MET 662 HG3 0.07 0.04 -0.02 -0.04 2.56 2.62 1zzuB1 MET 662 HE3 0.12 0.05 -0.03 -0.04 2.10 2.20 1zzuB1 GLU 663 H -0.11 0.60 -0.15 -0.55 8.60 8.40 1zzuB1 GLU 663 HA -0.05 -0.02 0.38 -0.75 4.29 3.84 1zzuB1 GLU 663 HB2 -0.04 0.12 0.15 -0.04 2.09 2.27 1zzuB1 GLU 663 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 1zzuB1 GLU 663 HG2 -0.10 -0.06 -0.01 -0.04 2.34 2.13 1zzuB1 GLU 663 HG3 -0.07 0.16 0.07 -0.04 2.34 2.46 1zzuB1 ASN 664 H -0.07 0.51 -0.26 -0.55 8.53 8.16 1zzuB1 ASN 664 HA -0.01 -0.01 0.43 -0.75 4.76 4.42 1zzuB1 ASN 664 HB2 -0.01 0.04 0.13 -0.04 2.88 3.01 1zzuB1 ASN 664 HB3 -0.06 0.16 0.17 -0.04 2.79 3.02 1zzuB1 ASN 664 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 1zzuB1 ASN 664 HD22 0.07 0.05 -0.03 -0.04 7.74 7.79 1zzuB1 GLU 665 H -0.19 0.59 -0.13 -0.55 8.60 8.33 1zzuB1 GLU 665 HA -0.10 -0.00 0.49 -0.75 4.29 3.92 1zzuB1 GLU 665 HB2 -0.24 0.08 0.11 -0.04 2.09 2.00 1zzuB1 GLU 665 HB3 -0.22 0.20 0.06 -0.04 1.99 1.99 1zzuB1 GLU 665 HG2 -0.59 0.06 0.05 -0.04 2.34 1.81 1zzuB1 GLU 665 HG3 -0.76 -0.02 -0.04 -0.04 2.34 1.48 1zzuB1 TYR 666 H 0.17 0.59 -0.15 -0.55 8.29 8.34 1zzuB1 TYR 666 HA -0.02 -0.13 0.37 -0.75 4.56 4.02 1zzuB1 TYR 666 HB2 -0.04 0.15 0.13 -0.04 3.06 3.25 1zzuB1 TYR 666 HB3 -0.01 -0.02 -0.06 -0.04 2.98 2.86 1zzuB1 TYR 666 HD2 -0.02 0.27 -0.18 -0.04 7.15 7.17 1zzuB1 TYR 666 HE2 0.03 0.05 -0.24 -0.04 6.85 6.65 1zzuB1 ARG 667 H 0.07 0.41 -0.29 -0.55 8.46 8.10 1zzuB1 ARG 667 HA 0.05 0.06 0.56 -0.75 4.34 4.25 1zzuB1 ARG 667 HB2 0.02 0.10 0.20 -0.04 1.90 2.18 1zzuB1 ARG 667 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1zzuB1 ARG 667 HG2 0.03 -0.06 0.04 -0.04 1.67 1.64 1zzuB1 ARG 667 HG3 0.06 -0.07 0.01 -0.04 1.67 1.63 1zzuB1 ARG 667 HD2 0.01 0.15 -0.09 -0.04 3.22 3.24 1zzuB1 ARG 667 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.11 1zzuB1 CYS 668 H 0.00 0.57 0.09 -0.55 8.50 8.62 1zzuB1 CYS 668 HA 0.01 0.14 0.80 -0.75 4.58 4.77 1zzuB1 CYS 668 HB2 0.02 -0.05 0.13 -0.04 2.97 3.03 1zzuB1 CYS 668 HB3 0.02 -0.04 0.10 -0.04 2.97 3.02 1zzuB1 ARG 669 H -0.04 0.49 0.02 -0.55 8.46 8.38 1zzuB1 ARG 669 HA -0.04 0.20 1.02 -0.75 4.34 4.77 1zzuB1 ARG 669 HB2 -0.07 -0.09 0.02 -0.04 1.90 1.72 1zzuB1 ARG 669 HB3 -0.12 0.15 0.12 -0.04 1.80 1.92 1zzuB1 ARG 669 HG2 -0.07 -0.06 0.10 -0.04 1.67 1.60 1zzuB1 ARG 669 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 1zzuB1 ARG 669 HD2 -0.19 -0.02 -0.00 -0.04 3.22 2.97 1zzuB1 ARG 669 HD3 -0.14 0.06 -0.05 -0.04 3.22 3.04 1zzuB1 GLY 670 H -0.05 0.32 0.03 -0.55 8.43 8.18 1zzuB1 GLY 670 HA2 -0.03 0.19 0.48 -0.51 4.01 4.14 1zzuB1 GLY 670 HA3 -0.07 0.05 0.70 -0.51 4.01 4.18 1zzuB1 GLY 671 H -0.24 0.41 -0.11 -0.55 8.43 7.94 1zzuB1 GLY 671 HA2 -1.28 0.01 0.24 -0.51 4.01 2.48 1zzuB1 GLY 671 HA3 -0.28 -0.03 0.50 -0.51 4.01 3.69 1zzuB1 CYS 672 H -0.36 0.11 -0.10 -0.55 8.50 7.59 1zzuB1 CYS 672 HA -0.16 0.21 0.48 -0.75 4.58 4.34 1zzuB1 CYS 672 HB2 -0.16 0.05 -0.14 -0.04 2.97 2.67 1zzuB1 CYS 672 HB3 0.07 -0.10 0.05 -0.04 2.97 2.95 1zzuB1 PRO 673 HA -0.47 0.21 0.61 -0.51 4.44 4.28 1zzuB1 PRO 673 HB2 -0.47 0.03 0.17 -0.04 2.28 1.96 1zzuB1 PRO 673 HB3 -1.71 -0.08 0.09 -0.04 2.02 0.29 1zzuB1 PRO 673 HG2 -0.21 0.10 0.09 -0.04 2.03 1.97 1zzuB1 PRO 673 HG3 -0.28 0.05 0.07 -0.04 2.03 1.82 1zzuB1 PRO 673 HD2 -0.18 0.19 0.09 -0.04 3.68 3.73 1zzuB1 PRO 673 HD3 -0.24 0.04 -0.04 -0.04 3.65 3.37 1zzuB1 ALA 674 H -0.03 0.59 0.37 -0.55 8.40 8.79 1zzuB1 ALA 674 HA 0.05 0.27 0.82 -0.75 4.34 4.73 1zzuB1 ALA 674 HB3 0.26 -0.01 -0.08 -0.04 1.41 1.53 1zzuB1 ASP 675 H 0.04 0.79 0.11 -0.55 8.40 8.78 1zzuB1 ASP 675 HA 0.12 0.08 0.71 -0.75 4.63 4.79 1zzuB1 ASP 675 HB2 -0.02 0.02 -0.12 -0.04 2.71 2.55 1zzuB1 ASP 675 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 1zzuB1 TRP 676 H 0.32 0.25 0.04 -0.55 7.97 8.04 1zzuB1 TRP 676 HA 0.03 0.08 0.29 -0.75 4.62 4.27 1zzuB1 TRP 676 HB2 0.02 0.05 0.11 -0.04 3.23 3.37 1zzuB1 TRP 676 HB3 0.01 -0.05 0.08 -0.04 3.23 3.22 1zzuB1 TRP 676 HD1 0.01 0.18 0.07 -0.04 7.22 7.43 1zzuB1 TRP 676 HE1 -0.17 0.23 0.05 -0.04 10.20 10.27 1zzuB1 TRP 676 HE3 -0.03 -0.01 -0.42 -0.04 7.59 7.09 1zzuB1 TRP 676 HZ2 -1.26 0.10 0.08 -0.04 7.44 6.32 1zzuB1 TRP 676 HZ3 -0.06 -0.01 -0.08 -0.04 7.13 6.93 1zzuB1 TRP 676 HH2 -0.31 -0.06 -0.04 -0.04 7.19 6.73 1zzuB1 VAL 677 H 0.40 0.09 -0.17 -0.55 8.24 8.00 1zzuB1 VAL 677 HA 0.35 0.04 0.31 -0.75 4.13 4.09 1zzuB1 VAL 677 HB 0.37 0.03 0.01 -0.04 2.12 2.49 1zzuB1 VAL 677 HG13 0.19 0.01 -0.09 -0.04 0.97 1.03 1zzuB1 VAL 677 HG23 0.26 -0.01 -0.05 -0.04 0.95 1.10 1zzuB1 TRP 678 H 0.35 0.18 -0.41 -0.55 7.97 7.55 1zzuB1 TRP 678 HA -0.04 0.15 0.77 -0.75 4.62 4.74 1zzuB1 TRP 678 HB2 -0.02 -0.01 0.10 -0.04 3.23 3.26 1zzuB1 TRP 678 HB3 -0.05 0.11 0.03 -0.04 3.23 3.28 1zzuB1 TRP 678 HD1 0.04 -0.09 -0.21 -0.04 7.22 6.93 1zzuB1 TRP 678 HE1 0.06 0.02 -0.09 -0.04 10.20 10.14 1zzuB1 TRP 678 HE3 -0.01 0.10 0.02 -0.04 7.59 7.66 1zzuB1 TRP 678 HZ2 0.09 -0.02 -0.01 -0.04 7.44 7.46 1zzuB1 TRP 678 HZ3 0.04 -0.04 -0.01 -0.04 7.13 7.07 1zzuB1 TRP 678 HH2 0.10 -0.03 -0.02 -0.04 7.19 7.21 1zzuB1 ILE 679 H 0.02 0.38 0.03 -0.55 8.25 8.13 1zzuB1 ILE 679 HA -0.16 0.01 0.38 -0.75 4.18 3.66 1zzuB1 ILE 679 HB -0.22 -0.02 0.01 -0.04 1.89 1.62 1zzuB1 ILE 679 HG12 -0.05 0.21 -0.03 -0.04 1.49 1.58 1zzuB1 ILE 679 HG13 -0.20 -0.05 -0.16 -0.04 1.21 0.75 1zzuB1 ILE 679 HG23 -0.40 -0.04 -0.16 -0.04 0.93 0.29 1zzuB1 ILE 679 HD13 -0.43 0.04 -0.36 -0.04 0.88 0.08 1zzuB1 VAL 680 H -0.48 0.49 -0.08 -0.55 8.24 7.63 1zzuB1 VAL 680 HA -0.34 -0.06 0.36 -0.75 4.13 3.34 1zzuB1 VAL 680 HB -0.73 0.08 0.01 -0.04 2.12 1.44 1zzuB1 VAL 680 HG13 -0.24 0.02 -0.12 -0.04 0.97 0.59 1zzuB1 VAL 680 HG23 -1.87 -0.02 -0.10 -0.04 0.95 -1.07 1zzuB1 PRO 681 HA -0.17 0.12 0.42 -0.51 4.44 4.30 1zzuB1 PRO 681 HB2 -0.19 0.13 0.05 -0.04 2.28 2.23 1zzuB1 PRO 681 HB3 -0.21 -0.14 0.13 -0.04 2.02 1.77 1zzuB1 PRO 681 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1zzuB1 PRO 681 HG3 -0.08 0.08 0.15 -0.04 2.03 2.15 1zzuB1 PRO 681 HD2 -0.11 0.05 0.21 -0.04 3.68 3.78 1zzuB1 PRO 681 HD3 -0.15 0.18 0.30 -0.04 3.65 3.94 1zzuB1 PRO 682 HA -0.14 0.19 0.47 -0.51 4.44 4.46 1zzuB1 PRO 682 HB2 -0.14 -0.03 0.10 -0.04 2.28 2.16 1zzuB1 PRO 682 HB3 -0.18 0.12 0.09 -0.04 2.02 2.01 1zzuB1 PRO 682 HG2 -0.19 -0.08 -0.03 -0.04 2.03 1.70 1zzuB1 PRO 682 HG3 -0.18 0.03 -0.00 -0.04 2.03 1.84 1zzuB1 PRO 682 HD2 -0.20 -0.05 0.17 -0.04 3.68 3.56 1zzuB1 PRO 682 HD3 -0.19 0.27 0.15 -0.04 3.65 3.84 1zzuB1 MET 683 H -0.22 0.25 -0.50 -0.55 8.47 7.45 1zzuB1 MET 683 HA -0.11 0.13 0.54 -0.75 4.52 4.32 1zzuB1 MET 683 HB2 -0.12 -0.00 0.06 -0.04 2.15 2.05 1zzuB1 MET 683 HB3 -0.17 0.05 -0.18 -0.04 2.03 1.69 1zzuB1 MET 683 HG2 -0.52 -0.08 -0.10 -0.04 2.63 1.89 1zzuB1 MET 683 HG3 -0.34 0.04 -0.36 -0.04 2.56 1.87 1zzuB1 MET 683 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 1zzuB1 SER 684 H -0.07 0.16 0.07 -0.55 8.46 8.08 1zzuB1 SER 684 HA -0.03 0.02 0.28 -0.75 4.49 4.01 1zzuB1 SER 684 HB2 0.03 0.10 -0.19 -0.04 3.95 3.86 1zzuB1 SER 684 HB3 0.10 0.01 0.10 -0.04 3.93 4.09 1zzuB1 GLY 685 H -0.08 0.07 -0.42 -0.55 8.43 7.45 1zzuB1 GLY 685 HA2 -0.06 0.15 0.27 -0.51 4.01 3.86 1zzuB1 GLY 685 HA3 -0.03 0.07 0.25 -0.51 4.01 3.79 1zzuB1 SER 686 H -0.39 0.05 -0.13 -0.55 8.46 7.45 1zzuB1 SER 686 HA -0.77 0.11 0.39 -0.75 4.49 3.47 1zzuB1 SER 686 HB2 -1.24 -0.00 0.05 -0.04 3.95 2.72 1zzuB1 SER 686 HB3 -0.33 0.00 -0.02 -0.04 3.93 3.54 1zzuB1 ILE 687 H -0.02 0.28 -0.42 -0.55 8.25 7.54 1zzuB1 ILE 687 HA 0.11 0.20 0.84 -0.75 4.18 4.57 1zzuB1 ILE 687 HB 0.10 -0.02 0.17 -0.04 1.89 2.10 1zzuB1 ILE 687 HG12 0.06 -0.11 0.01 -0.04 1.49 1.41 1zzuB1 ILE 687 HG13 0.20 0.13 -0.10 -0.04 1.21 1.40 1zzuB1 ILE 687 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1zzuB1 ILE 687 HD13 0.16 -0.03 0.00 -0.04 0.88 0.98 1zzuB1 THR 688 H 0.09 0.46 -0.21 -0.55 8.28 8.07 1zzuB1 THR 688 HA 0.18 0.15 0.86 -0.75 4.39 4.82 1zzuB1 THR 688 HB 0.08 -0.06 0.15 -0.04 4.32 4.45 1zzuB1 THR 688 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1zzuB1 PRO 689 HA 0.31 0.10 0.42 -0.51 4.44 4.76 1zzuB1 PRO 689 HB2 0.15 0.05 -0.03 -0.04 2.28 2.41 1zzuB1 PRO 689 HB3 0.13 0.04 0.06 -0.04 2.02 2.22 1zzuB1 PRO 689 HG2 0.14 0.07 -0.13 -0.04 2.03 2.07 1zzuB1 PRO 689 HG3 0.12 0.05 -0.02 -0.04 2.03 2.14 1zzuB1 PRO 689 HD2 0.13 0.07 0.21 -0.04 3.68 4.04 1zzuB1 PRO 689 HD3 0.14 0.18 0.14 -0.04 3.65 4.07 1zzuB1 VAL 690 H 0.12 0.11 -0.23 -0.55 8.24 7.69 1zzuB1 VAL 690 HA 0.17 0.09 0.29 -0.75 4.13 3.93 1zzuB1 VAL 690 HB -0.10 0.05 -0.08 -0.04 2.12 1.94 1zzuB1 VAL 690 HG13 0.19 0.01 -0.01 -0.04 0.97 1.12 1zzuB1 VAL 690 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.77 1zzuB1 PHE 691 H 0.15 0.27 -0.29 -0.55 8.34 7.92 1zzuB1 PHE 691 HA -0.09 0.04 0.33 -0.75 4.62 4.15 1zzuB1 PHE 691 HB2 -0.14 0.11 -0.13 -0.04 3.15 2.95 1zzuB1 PHE 691 HB3 -0.32 0.13 0.04 -0.04 3.06 2.86 1zzuB1 PHE 691 HD2 -0.44 0.03 -0.25 -0.04 7.28 6.58 1zzuB1 PHE 691 HE2 0.11 -0.00 -0.06 -0.04 7.38 7.38 1zzuB1 PHE 691 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.30 1zzuB1 HIS 692 H 0.27 0.29 -0.34 -0.55 8.41 8.09 1zzuB1 HIS 692 HA 0.33 0.12 0.56 -0.75 4.63 4.89 1zzuB1 HIS 692 HB2 0.24 0.12 0.08 -0.04 3.26 3.66 1zzuB1 HIS 692 HB3 0.29 -0.23 0.14 -0.04 3.20 3.36 1zzuB1 HIS 692 HD2 0.21 0.07 -0.01 -0.04 6.97 7.20 1zzuB1 HIS 692 HE1 0.16 -0.05 -0.02 -0.04 7.75 7.79 1zzuB1 GLN 693 H 0.35 0.51 -0.48 -0.55 8.47 8.31 1zzuB1 GLN 693 HA 0.25 0.03 0.98 -0.75 4.36 4.87 1zzuB1 GLN 693 HB2 0.21 -0.07 -0.04 -0.04 2.15 2.21 1zzuB1 GLN 693 HB3 0.26 0.08 0.12 -0.04 2.02 2.43 1zzuB1 GLN 693 HG2 0.17 -0.07 -0.11 -0.04 2.40 2.35 1zzuB1 GLN 693 HG3 0.19 0.26 -0.38 -0.04 2.39 2.42 1zzuB1 GLN 693 HE21 -0.03 -0.09 -0.26 -0.04 6.97 6.55 1zzuB1 GLN 693 HE22 0.07 0.45 -0.09 -0.04 7.69 8.08 1zzuB1 GLU 694 H 0.22 0.42 0.25 -0.55 8.60 8.95 1zzuB1 GLU 694 HA 0.11 0.04 0.56 -0.75 4.29 4.25 1zzuB1 GLU 694 HB2 0.14 -0.18 0.24 -0.04 2.09 2.24 1zzuB1 GLU 694 HB3 0.12 0.04 0.12 -0.04 1.99 2.23 1zzuB1 GLU 694 HG2 0.17 -0.00 0.09 -0.04 2.34 2.56 1zzuB1 GLU 694 HG3 0.44 0.23 0.21 -0.04 2.34 3.18 1zzuB1 MET 695 H 0.13 0.18 0.25 -0.55 8.47 8.48 1zzuB1 MET 695 HA 0.20 0.17 0.80 -0.75 4.52 4.94 1zzuB1 MET 695 HB2 0.27 -0.12 -0.01 -0.04 2.15 2.25 1zzuB1 MET 695 HB3 0.21 0.09 0.01 -0.04 2.03 2.31 1zzuB1 MET 695 HG2 0.29 0.05 -0.19 -0.04 2.63 2.74 1zzuB1 MET 695 HG3 0.37 0.20 -0.55 -0.04 2.56 2.54 1zzuB1 MET 695 HE3 0.15 0.01 -0.08 -0.04 2.10 2.14 1zzuB1 LEU 696 H 0.18 0.27 0.18 -0.55 8.37 8.46 1zzuB1 LEU 696 HA 0.12 0.14 0.91 -0.75 4.35 4.76 1zzuB1 LEU 696 HB2 0.27 -0.02 0.05 -0.04 1.64 1.89 1zzuB1 LEU 696 HB3 0.28 0.03 -0.08 -0.04 1.64 1.83 1zzuB1 LEU 696 HG 0.16 -0.04 -0.32 -0.04 1.64 1.40 1zzuB1 LEU 696 HD13 0.07 -0.00 -0.15 -0.04 0.93 0.80 1zzuB1 LEU 696 HD23 0.06 0.04 -0.04 -0.04 0.89 0.91 1zzuB1 ASN 697 H 0.10 0.17 0.14 -0.55 8.53 8.40 1zzuB1 ASN 697 HA -0.09 0.12 1.02 -0.75 4.76 5.05 1zzuB1 ASN 697 HB2 0.06 0.07 0.01 -0.04 2.88 2.98 1zzuB1 ASN 697 HB3 0.05 -0.06 0.12 -0.04 2.79 2.87 1zzuB1 ASN 697 HD21 -0.03 0.04 -0.10 -0.04 7.03 6.90 1zzuB1 ASN 697 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.65 1zzuB1 TYR 698 H -0.35 0.33 0.18 -0.55 8.29 7.90 1zzuB1 TYR 698 HA 0.00 0.10 0.51 -0.75 4.56 4.43 1zzuB1 TYR 698 HB2 0.01 0.07 0.00 -0.04 3.06 3.10 1zzuB1 TYR 698 HB3 0.02 0.07 -0.12 -0.04 2.98 2.90 1zzuB1 TYR 698 HD2 0.01 0.01 -0.47 -0.04 7.15 6.66 1zzuB1 TYR 698 HE2 -0.02 0.03 -0.26 -0.04 6.85 6.56 1zzuB1 ARG 699 H 0.14 0.22 0.03 -0.55 8.46 8.29 1zzuB1 ARG 699 HA -0.01 0.23 1.04 -0.75 4.34 4.85 1zzuB1 ARG 699 HB2 0.03 -0.03 0.02 -0.04 1.90 1.88 1zzuB1 ARG 699 HB3 -0.01 0.05 -0.05 -0.04 1.80 1.75 1zzuB1 ARG 699 HG2 -0.04 0.04 -0.08 -0.04 1.67 1.55 1zzuB1 ARG 699 HG3 0.00 -0.14 -0.28 -0.04 1.67 1.20 1zzuB1 ARG 699 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1zzuB1 ARG 699 HD3 0.01 0.24 -0.15 -0.04 3.22 3.28 1zzuB1 LEU 700 H -0.01 0.31 0.23 -0.55 8.37 8.35 1zzuB1 LEU 700 HA 0.04 0.11 0.84 -0.75 4.35 4.59 1zzuB1 LEU 700 HB2 -0.01 0.06 0.02 -0.04 1.64 1.67 1zzuB1 LEU 700 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 1zzuB1 LEU 700 HG 0.16 -0.07 -0.26 -0.04 1.64 1.43 1zzuB1 LEU 700 HD13 0.05 0.01 -0.11 -0.04 0.93 0.83 1zzuB1 LEU 700 HD23 0.13 0.02 -0.25 -0.04 0.89 0.74 1zzuB1 THR 701 H 0.02 0.20 0.17 -0.55 8.28 8.11 1zzuB1 THR 701 HA -0.04 0.20 0.50 -0.75 4.39 4.30 1zzuB1 THR 701 HB -0.01 -0.07 0.02 -0.04 4.32 4.22 1zzuB1 THR 701 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 1zzuB1 PRO 702 HA -0.08 0.09 0.47 -0.51 4.44 4.41 1zzuB1 PRO 702 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.14 1zzuB1 PRO 702 HB3 -0.15 0.07 0.17 -0.04 2.02 2.07 1zzuB1 PRO 702 HG2 0.14 0.03 0.15 -0.04 2.03 2.31 1zzuB1 PRO 702 HG3 0.02 -0.17 0.16 -0.04 2.03 2.00 1zzuB1 PRO 702 HD2 0.06 0.10 0.15 -0.04 3.68 3.95 1zzuB1 PRO 702 HD3 0.20 0.11 0.39 -0.04 3.65 4.31 1zzuB1 SER 703 H -0.18 0.39 0.36 -0.55 8.46 8.49 1zzuB1 SER 703 HA -0.19 0.21 0.80 -0.75 4.49 4.56 1zzuB1 SER 703 HB2 -0.08 0.02 0.10 -0.04 3.95 3.95 1zzuB1 SER 703 HB3 -0.07 0.40 -0.08 -0.04 3.93 4.13 1zzuB1 PHE 704 H -0.01 0.26 0.19 -0.55 8.34 8.23 1zzuB1 PHE 704 HA -0.04 0.26 0.87 -0.75 4.62 4.95 1zzuB1 PHE 704 HB2 -0.14 -0.02 0.10 -0.04 3.15 3.05 1zzuB1 PHE 704 HB3 -0.05 -0.01 -0.07 -0.04 3.06 2.88 1zzuB1 PHE 704 HD2 -0.06 0.07 -0.24 -0.04 7.28 7.00 1zzuB1 PHE 704 HE2 -0.10 0.03 -0.20 -0.04 7.38 7.07 1zzuB1 PHE 704 HZ -0.25 0.02 -0.11 -0.04 7.32 6.93 1zzuB1 GLU 705 H 0.09 0.65 0.32 -0.55 8.60 9.10 1zzuB1 GLU 705 HA -0.14 0.16 0.94 -0.75 4.29 4.50 1zzuB1 GLU 705 HB2 0.01 0.01 -0.03 -0.04 2.09 2.03 1zzuB1 GLU 705 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1zzuB1 GLU 705 HG2 -0.04 -0.04 -0.38 -0.04 2.34 1.84 1zzuB1 GLU 705 HG3 -0.03 -0.02 -0.12 -0.04 2.34 2.13 1zzuB1 TYR 706 H -0.05 0.12 0.15 -0.55 8.29 7.95 1zzuB1 TYR 706 HA -0.02 0.09 0.57 -0.75 4.56 4.45 1zzuB1 TYR 706 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.04 1zzuB1 TYR 706 HB3 -0.04 0.04 0.01 -0.04 2.98 2.95 1zzuB1 TYR 706 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.09 1zzuB1 TYR 706 HE2 -0.07 0.11 0.01 -0.04 6.85 6.85 1zzuB1 GLN 707 H 0.07 0.33 0.21 -0.55 8.47 8.53 1zzuB1 GLN 707 HA -0.01 0.12 0.55 -0.75 4.36 4.27 1zzuB1 GLN 707 HB2 -0.04 -0.00 0.03 -0.04 2.15 2.10 1zzuB1 GLN 707 HB3 0.01 -0.02 -0.22 -0.04 2.02 1.74 1zzuB1 GLN 707 HG2 -0.01 0.15 0.04 -0.04 2.40 2.54 1zzuB1 GLN 707 HG3 -0.10 0.10 -0.19 -0.04 2.39 2.16 1zzuB1 GLN 707 HE21 0.04 0.26 -0.10 -0.04 6.97 7.13 1zzuB1 GLN 707 HE22 0.01 0.18 -0.49 -0.04 7.69 7.36 1zzuB1 PRO 708 HA -0.19 -0.01 0.51 -0.51 4.44 4.24 1zzuB1 PRO 708 HB2 -0.20 0.08 -0.03 -0.04 2.28 2.08 1zzuB1 PRO 708 HB3 -0.12 -0.01 0.06 -0.04 2.02 1.91 1zzuB1 PRO 708 HG2 -0.16 0.04 -0.05 -0.04 2.03 1.82 1zzuB1 PRO 708 HG3 -0.10 0.04 -0.00 -0.04 2.03 1.94 1zzuB1 PRO 708 HD2 -0.08 0.11 0.13 -0.04 3.68 3.80 1zzuB1 PRO 708 HD3 -0.06 0.11 0.09 -0.04 3.65 3.75 1zzuB1 ASP 709 H -0.43 0.04 0.17 -0.55 8.40 7.63 1zzuB1 ASP 709 HA -0.73 0.21 0.47 -0.75 4.63 3.82 1zzuB1 ASP 709 HB2 -1.25 -0.07 0.14 -0.04 2.71 1.49 1zzuB1 ASP 709 HB3 -3.15 -0.05 0.07 -0.04 2.70 -0.47 1zzuB1 PRO 710 HA -0.52 0.11 0.38 -0.51 4.44 3.91 1zzuB1 PRO 710 HB2 -1.43 0.00 -0.07 -0.04 2.28 0.74 1zzuB1 PRO 710 HB3 -0.63 0.11 0.02 -0.04 2.02 1.48 1zzuB1 PRO 710 HG2 -1.81 -0.06 0.05 -0.04 2.03 0.17 1zzuB1 PRO 710 HG3 -1.16 0.09 -0.01 -0.04 2.03 0.90 1zzuB1 PRO 710 HD2 -1.05 0.05 0.24 -0.04 3.68 2.88 1zzuB1 PRO 710 HD3 -0.58 0.30 0.22 -0.04 3.65 3.55 1zzuB1 TRP 711 H -0.99 0.13 -0.22 -0.55 7.97 6.35 1zzuB1 TRP 711 HA -0.19 0.11 0.42 -0.75 4.62 4.21 1zzuB1 TRP 711 HB2 0.22 0.05 0.04 -0.04 3.23 3.50 1zzuB1 TRP 711 HB3 0.11 0.01 0.04 -0.04 3.23 3.34 1zzuB1 TRP 711 HD1 0.05 0.05 -0.26 -0.04 7.22 7.02 1zzuB1 TRP 711 HE1 0.03 -0.00 -0.05 -0.04 10.20 10.14 1zzuB1 TRP 711 HE3 -0.07 -0.00 0.01 -0.04 7.59 7.49 1zzuB1 TRP 711 HZ2 0.04 -0.01 0.00 -0.04 7.44 7.43 1zzuB1 TRP 711 HZ3 0.17 0.26 0.06 -0.04 7.13 7.58 1zzuB1 TRP 711 HH2 0.03 -0.00 0.04 -0.04 7.19 7.21 1zzuB1 ASN 712 H -0.57 0.30 -0.42 -0.55 8.53 7.30 1zzuB1 ASN 712 HA 0.10 0.12 0.58 -0.75 4.76 4.81 1zzuB1 ASN 712 HB2 -0.27 0.16 0.02 -0.04 2.88 2.74 1zzuB1 ASN 712 HB3 -0.07 -0.01 0.06 -0.04 2.79 2.74 1zzuB1 ASN 712 HD21 -0.05 -0.04 0.01 -0.04 7.03 6.91 1zzuB1 ASN 712 HD22 -0.35 -0.00 0.05 -0.04 7.74 7.40 1zzuB1 THR 713 H -0.16 0.20 -0.35 -0.55 8.28 7.42 1zzuB1 THR 713 HA -0.02 0.24 1.01 -0.75 4.39 4.86 1zzuB1 THR 713 HB -0.07 -0.02 0.02 -0.04 4.32 4.22 1zzuB1 THR 713 HG23 -0.13 0.00 -0.25 -0.04 1.22 0.81 1zzuB1 HIS 714 H 0.00 0.45 0.12 -0.55 8.41 8.43 1zzuB1 HIS 714 HA -0.10 0.02 0.36 -0.75 4.63 4.16 1zzuB1 HIS 714 HB2 -0.10 0.03 0.02 -0.04 3.26 3.17 1zzuB1 HIS 714 HB3 -0.11 -0.05 0.01 -0.04 3.20 3.00 1zzuB1 HIS 714 HD2 -2.25 -0.09 -0.26 -0.04 6.97 4.32 1zzuB1 HIS 714 HE1 -0.18 0.34 -0.30 -0.04 7.75 7.57 1zzuB1 VAL 715 H -0.52 0.18 0.13 -0.55 8.24 7.48 1zzuB1 VAL 715 HA -0.09 0.11 0.72 -0.75 4.13 4.11 1zzuB1 VAL 715 HB -0.23 -0.00 0.20 -0.04 2.12 2.04 1zzuB1 VAL 715 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 1zzuB1 VAL 715 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 1zzuB1 TRP 716 H 0.23 0.18 0.06 -0.55 7.97 7.89 1zzuB1 TRP 716 HA 0.01 0.02 0.43 -0.75 4.62 4.33 1zzuB1 TRP 716 HB2 0.04 0.03 0.08 -0.04 3.23 3.34 1zzuB1 TRP 716 HB3 0.07 -0.10 -0.01 -0.04 3.23 3.15 1zzuB1 TRP 716 HD1 0.14 0.09 0.02 -0.04 7.22 7.43 1zzuB1 TRP 716 HE1 0.36 0.06 -0.01 -0.04 10.20 10.57 1zzuB1 TRP 716 HE3 0.10 -0.15 0.06 -0.04 7.59 7.56 1zzuB1 TRP 716 HZ2 0.43 -0.03 -0.03 -0.04 7.44 7.77 1zzuB1 TRP 716 HZ3 -0.07 0.05 0.02 -0.04 7.13 7.10 1zzuB1 TRP 716 HH2 -0.20 0.02 -0.03 -0.04 7.19 6.93 1zzuB1 LYS 717 H 0.24 0.03 0.22 -0.55 8.42 8.35 1zzuB1 LYS 717 HA 0.07 0.24 0.82 -0.75 4.32 4.69 1zzuB1 LYS 717 HB2 0.08 -0.10 0.13 -0.04 1.87 1.94 1zzuB1 LYS 717 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1zzuB1 LYS 717 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 1zzuB1 LYS 717 HG3 -0.04 0.12 0.02 -0.04 1.46 1.53 1zzuB1 LYS 717 HD2 0.00 -0.15 0.10 -0.04 1.69 1.60 1zzuB1 LYS 717 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.62 1zzuB1 LYS 717 HE2 -0.07 -0.05 0.02 -0.04 2.99 2.85 1zzuB1 LYS 717 HE3 -0.07 0.28 0.06 -0.04 2.99 3.21 1zzuB1 GLY 718 H 0.32 0.02 0.01 -0.55 8.43 8.23 1zzuB1 GLY 718 HA2 0.13 0.06 0.16 -0.51 4.01 3.85 1zzuB1 GLY 718 HA3 0.09 0.23 0.53 -0.51 4.01 4.35