============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 12 1.000 55.710 59.094 105.878 -99.200 -91.000 HIS 16 0.900 56.284 56.506 110.635 -99.200 -91.000 HIS 26 0.900 44.916 58.864 125.990 -99.200 -91.000 TYR 27 0.840 44.214 59.007 121.415 -99.200 -91.000 TYR 30 0.840 37.118 51.474 115.554 -99.200 -91.000 PHE 42 1.000 51.058 49.365 114.078 -99.200 -91.000 HIS 45 0.900 47.467 47.340 120.020 -99.200 -91.000 HIS 47 0.900 42.900 48.720 123.363 -99.200 -91.000 PHE 48 1.000 44.805 48.990 112.864 -99.200 -91.000 HIS 49 0.900 38.995 47.394 116.903 -99.200 -91.000 PHE 50 1.000 42.290 46.692 106.732 -99.200 -91.000 HIS 58 0.900 32.944 49.791 101.044 -99.200 -91.000 TRP 61 1.040 32.299 49.082 105.675 -99.200 -91.000 TRP6 61 1.020 31.264 48.032 107.515 -99.200 -91.000 TYR 64 0.840 28.483 50.850 111.606 -99.200 -91.000 HIS 65 0.900 33.355 51.247 110.038 -99.200 -91.000 TYR 84 0.840 48.867 67.491 91.256 -99.200 -91.000 PHE 92 1.000 36.005 68.162 90.740 -99.200 -91.000 PHE 96 1.000 35.378 69.957 95.759 -99.200 -91.000 TYR 105 0.840 29.224 60.029 104.665 -99.200 -91.000 TYR 109 0.840 25.727 60.365 111.131 -99.200 -91.000 PHE 115 1.000 40.113 67.283 104.161 -99.200 -91.000 TYR 122 0.840 50.248 78.265 102.640 -99.200 -91.000 TYR 129 0.840 60.280 82.311 107.149 -99.200 -91.000 PHE 130 1.000 54.573 79.599 100.671 -99.200 -91.000 HIS 134 0.900 47.740 87.198 109.618 -99.200 -91.000 TRP 147 1.040 48.779 76.872 88.930 -99.200 -91.000 TRP6 147 1.020 50.279 76.681 90.761 -99.200 -91.000 TYR 149 0.840 46.755 68.240 95.423 -99.200 -91.000 TRP 161 1.040 36.332 79.814 107.672 -99.200 -91.000 TRP6 161 1.020 38.108 79.960 109.234 -99.200 -91.000 TYR 163 0.840 29.151 71.701 105.406 -99.200 -91.000 PHE 171 1.000 37.585 74.032 110.799 -99.200 -91.000 PHE 174 1.000 47.271 66.779 108.610 -99.200 -91.000 PHE 177 1.000 54.651 73.791 104.352 -99.200 -91.000 TRP 179 1.040 54.908 65.957 107.477 -99.200 -91.000 TRP6 179 1.020 53.067 65.078 108.691 -99.200 -91.000 PHE 223 1.000 63.286 68.654 101.339 -99.200 -91.000 TYR 234 0.840 49.647 61.820 120.803 -99.200 -91.000 PHE 271 1.000 72.970 54.959 96.457 -99.200 -91.000 HIS 274 0.900 73.001 52.017 103.717 -99.200 -91.000 HIS 278 0.900 77.374 45.626 99.049 -99.200 -91.000 HIS 279 0.900 73.515 43.813 98.259 -99.200 -91.000 PHE 280 1.000 70.203 49.313 96.703 -99.200 -91.000 PHE 283 1.000 74.278 60.353 90.711 -99.200 -91.000 PHE 286 1.000 73.000 65.383 91.045 -99.200 -91.000 HIS 296 0.900 59.206 81.546 97.899 -99.200 -91.000 HIS 305 0.900 56.976 77.773 116.993 -99.200 -91.000 TRP 310 1.040 55.953 69.878 116.642 -99.200 -91.000 TRP6 310 1.020 56.488 70.868 114.550 -99.200 -91.000 PHE 326 1.000 61.868 51.326 107.007 -99.200 -91.000 PHE 327 1.000 63.011 53.396 98.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z75A1 ARG 315 HA -0.03 -0.06 0.20 -0.75 4.34 3.70 1z75A1 ARG 315 HB2 -0.05 0.03 -0.72 -0.04 1.90 1.13 1z75A1 ARG 315 HB3 -0.04 -0.06 -0.12 -0.04 1.80 1.53 1z75A1 ARG 315 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 1z75A1 ARG 315 HG3 0.06 -0.02 -0.35 -0.04 1.67 1.32 1z75A1 ARG 315 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1z75A1 ARG 315 HD3 0.04 -0.03 -0.11 -0.04 3.22 3.08 1z75A1 THR 316 H -0.13 0.42 0.24 -0.55 8.28 8.25 1z75A1 THR 316 HA 0.03 0.08 0.59 -0.75 4.39 4.33 1z75A1 THR 316 HB -0.01 -0.03 0.15 -0.04 4.32 4.40 1z75A1 THR 316 HG23 0.13 -0.00 -0.14 -0.04 1.22 1.16 1z75A1 ARG 317 H 0.05 0.17 0.25 -0.55 8.46 8.39 1z75A1 ARG 317 HA 0.20 0.27 0.88 -0.75 4.34 4.94 1z75A1 ARG 317 HB2 -0.04 -0.15 0.31 -0.04 1.90 1.99 1z75A1 ARG 317 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 1z75A1 ARG 317 HG2 0.23 -0.01 -0.04 -0.04 1.67 1.80 1z75A1 ARG 317 HG3 0.06 0.12 0.08 -0.04 1.67 1.89 1z75A1 ARG 317 HD2 -0.09 0.10 0.12 -0.04 3.22 3.32 1z75A1 ARG 317 HD3 -0.20 -0.02 0.00 -0.04 3.22 2.96 1z75A1 VAL 318 H 0.17 0.75 0.42 -0.55 8.24 9.03 1z75A1 VAL 318 HA 0.05 0.19 0.97 -0.75 4.13 4.59 1z75A1 VAL 318 HB 0.01 -0.06 0.12 -0.04 2.12 2.15 1z75A1 VAL 318 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 1z75A1 VAL 318 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 1z75A1 LEU 319 H 0.01 0.96 0.45 -0.55 8.37 9.24 1z75A1 LEU 319 HA 0.04 0.22 0.95 -0.75 4.35 4.81 1z75A1 LEU 319 HB2 -0.07 0.10 0.05 -0.04 1.64 1.68 1z75A1 LEU 319 HB3 -0.02 -0.11 0.21 -0.04 1.64 1.67 1z75A1 LEU 319 HG -0.12 0.07 -0.12 -0.04 1.64 1.44 1z75A1 LEU 319 HD13 -0.06 -0.02 -0.21 -0.04 0.93 0.60 1z75A1 LEU 319 HD23 -0.10 -0.00 -0.18 -0.04 0.89 0.57 1z75A1 ILE 320 H -0.01 0.85 0.38 -0.55 8.25 8.92 1z75A1 ILE 320 HA 0.02 0.24 1.06 -0.75 4.18 4.75 1z75A1 ILE 320 HB 0.04 -0.09 0.19 -0.04 1.89 1.98 1z75A1 ILE 320 HG12 0.01 0.06 -0.17 -0.04 1.49 1.35 1z75A1 ILE 320 HG13 0.00 0.07 -0.28 -0.04 1.21 0.97 1z75A1 ILE 320 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.67 1z75A1 ILE 320 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1z75A1 LEU 321 H 0.02 0.62 0.25 -0.55 8.37 8.72 1z75A1 LEU 321 HA -0.01 0.07 0.80 -0.75 4.35 4.46 1z75A1 LEU 321 HB2 0.03 -0.08 0.26 -0.04 1.64 1.81 1z75A1 LEU 321 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1z75A1 LEU 321 HG 0.00 0.06 -0.18 -0.04 1.64 1.49 1z75A1 LEU 321 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 1z75A1 LEU 321 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.68 1z75A1 GLY 322 H 0.04 0.69 0.37 -0.55 8.43 8.98 1z75A1 GLY 322 HA2 0.08 -0.06 0.37 -0.51 4.01 3.88 1z75A1 GLY 322 HA3 0.06 0.12 0.66 -0.51 4.01 4.35 1z75A1 VAL 323 H 0.09 0.45 0.11 -0.55 8.24 8.35 1z75A1 VAL 323 HA 0.11 0.05 0.29 -0.75 4.13 3.83 1z75A1 VAL 323 HB 0.11 0.17 0.10 -0.04 2.12 2.46 1z75A1 VAL 323 HG13 0.30 0.01 -0.33 -0.04 0.97 0.91 1z75A1 VAL 323 HG23 0.21 0.00 -0.01 -0.04 0.95 1.11 1z75A1 ASN 324 H 0.16 0.05 -0.34 -0.55 8.53 7.86 1z75A1 ASN 324 HA 0.15 0.10 0.29 -0.75 4.76 4.55 1z75A1 ASN 324 HB2 0.23 0.23 0.07 -0.04 2.88 3.38 1z75A1 ASN 324 HB3 0.14 -0.05 0.12 -0.04 2.79 2.96 1z75A1 ASN 324 HD21 0.06 -0.10 -0.13 -0.04 7.03 6.82 1z75A1 ASN 324 HD22 0.10 0.04 -0.05 -0.04 7.74 7.79 1z75A1 GLY 325 H 0.13 0.66 0.08 -0.55 8.43 8.75 1z75A1 GLY 325 HA2 0.13 0.10 0.41 -0.51 4.01 4.15 1z75A1 GLY 325 HA3 0.15 0.01 0.22 -0.51 4.01 3.88 1z75A1 PHE 326 H 0.31 0.09 0.10 -0.55 8.34 8.29 1z75A1 PHE 326 HA 0.15 0.30 0.38 -0.75 4.62 4.70 1z75A1 PHE 326 HB2 0.14 -0.04 0.21 -0.04 3.15 3.41 1z75A1 PHE 326 HB3 0.16 -0.12 0.19 -0.04 3.06 3.25 1z75A1 PHE 326 HD2 0.22 0.13 -0.24 -0.04 7.28 7.35 1z75A1 PHE 326 HE2 0.26 0.05 -0.37 -0.04 7.38 7.27 1z75A1 PHE 326 HZ 0.08 -0.13 -0.40 -0.04 7.32 6.83 1z75A1 ILE 327 H 0.31 0.18 0.02 -0.55 8.25 8.21 1z75A1 ILE 327 HA -0.02 0.04 0.40 -0.75 4.18 3.85 1z75A1 ILE 327 HB 0.17 0.10 0.06 -0.04 1.89 2.19 1z75A1 ILE 327 HG12 0.44 -0.04 -0.03 -0.04 1.49 1.82 1z75A1 ILE 327 HG13 0.42 -0.13 0.08 -0.04 1.21 1.54 1z75A1 ILE 327 HG23 0.15 0.02 -0.19 -0.04 0.93 0.86 1z75A1 ILE 327 HD13 0.15 0.06 -0.10 -0.04 0.88 0.95 1z75A1 GLY 328 H 0.12 0.07 -0.33 -0.55 8.43 7.75 1z75A1 GLY 328 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 1z75A1 GLY 328 HA3 0.10 0.19 0.32 -0.51 4.01 4.11 1z75A1 ASN 329 H 0.05 0.47 -0.22 -0.55 8.53 8.29 1z75A1 ASN 329 HA 0.07 0.03 0.46 -0.75 4.76 4.58 1z75A1 ASN 329 HB2 0.03 0.10 0.11 -0.04 2.88 3.09 1z75A1 ASN 329 HB3 -0.13 0.04 0.16 -0.04 2.79 2.82 1z75A1 ASN 329 HD21 -0.05 -0.11 0.04 -0.04 7.03 6.87 1z75A1 ASN 329 HD22 0.04 0.42 0.22 -0.04 7.74 8.38 1z75A1 HIS 330 H -0.08 0.49 0.02 -0.55 8.41 8.30 1z75A1 HIS 330 HA -0.08 0.06 0.46 -0.75 4.63 4.32 1z75A1 HIS 330 HB2 -0.28 0.05 0.12 -0.04 3.26 3.10 1z75A1 HIS 330 HB3 -0.20 -0.04 -0.05 -0.04 3.20 2.86 1z75A1 HIS 330 HD2 -0.59 0.16 -0.01 -0.04 6.97 6.49 1z75A1 HIS 330 HE1 -0.13 -0.05 -0.05 -0.04 7.75 7.47 1z75A1 LEU 331 H -0.01 0.78 -0.06 -0.55 8.37 8.53 1z75A1 LEU 331 HA -0.07 0.02 0.40 -0.75 4.35 3.95 1z75A1 LEU 331 HB2 -0.00 0.19 0.08 -0.04 1.64 1.86 1z75A1 LEU 331 HB3 -0.04 0.03 -0.08 -0.04 1.64 1.51 1z75A1 LEU 331 HG -0.03 -0.06 -0.08 -0.04 1.64 1.43 1z75A1 LEU 331 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.70 1z75A1 LEU 331 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 1z75A1 THR 332 H -0.13 0.46 -0.26 -0.55 8.28 7.81 1z75A1 THR 332 HA -0.20 0.01 0.30 -0.75 4.39 3.75 1z75A1 THR 332 HB -0.50 0.12 0.18 -0.04 4.32 4.08 1z75A1 THR 332 HG23 -0.83 -0.01 -0.15 -0.04 1.22 0.18 1z75A1 GLU 333 H -0.28 0.46 -0.23 -0.55 8.60 8.00 1z75A1 GLU 333 HA -0.22 0.02 0.33 -0.75 4.29 3.66 1z75A1 GLU 333 HB2 0.12 0.10 0.12 -0.04 2.09 2.39 1z75A1 GLU 333 HB3 -0.03 0.07 0.08 -0.04 1.99 2.06 1z75A1 GLU 333 HG2 0.21 -0.01 0.01 -0.04 2.34 2.50 1z75A1 GLU 333 HG3 0.09 -0.06 -0.03 -0.04 2.34 2.30 1z75A1 ARG 334 H -0.14 0.41 -0.32 -0.55 8.46 7.85 1z75A1 ARG 334 HA -0.18 -0.02 0.33 -0.75 4.34 3.72 1z75A1 ARG 334 HB2 -0.14 0.14 0.18 -0.04 1.90 2.04 1z75A1 ARG 334 HB3 -0.22 0.04 0.05 -0.04 1.80 1.63 1z75A1 ARG 334 HG2 -0.17 -0.08 -0.06 -0.04 1.67 1.33 1z75A1 ARG 334 HG3 -0.25 -0.01 -0.09 -0.04 1.67 1.29 1z75A1 ARG 334 HD2 -0.71 0.04 -0.12 -0.04 3.22 2.39 1z75A1 ARG 334 HD3 -0.28 -0.01 0.04 -0.04 3.22 2.92 1z75A1 LEU 335 H -0.20 0.63 -0.01 -0.55 8.37 8.24 1z75A1 LEU 335 HA -0.20 -0.01 0.38 -0.75 4.35 3.76 1z75A1 LEU 335 HB2 -0.19 0.05 0.04 -0.04 1.64 1.50 1z75A1 LEU 335 HB3 -0.25 -0.02 -0.08 -0.04 1.64 1.24 1z75A1 LEU 335 HG -0.19 0.11 0.01 -0.04 1.64 1.53 1z75A1 LEU 335 HD13 -0.19 -0.02 -0.15 -0.04 0.93 0.53 1z75A1 LEU 335 HD23 -0.66 -0.01 -0.07 -0.04 0.89 0.11 1z75A1 LEU 336 H -0.21 0.62 -0.16 -0.55 8.37 8.08 1z75A1 LEU 336 HA -0.10 0.08 0.38 -0.75 4.35 3.96 1z75A1 LEU 336 HB2 -0.30 0.16 0.10 -0.04 1.64 1.55 1z75A1 LEU 336 HB3 -0.20 -0.05 -0.04 -0.04 1.64 1.31 1z75A1 LEU 336 HG -1.18 -0.08 -0.03 -0.04 1.64 0.30 1z75A1 LEU 336 HD13 -0.16 0.03 -0.15 -0.04 0.93 0.61 1z75A1 LEU 336 HD23 -0.48 -0.01 -0.10 -0.04 0.89 0.26 1z75A1 ARG 337 H -0.10 0.34 -0.41 -0.55 8.46 7.73 1z75A1 ARG 337 HA 0.01 -0.06 0.41 -0.75 4.34 3.95 1z75A1 ARG 337 HB2 -0.06 0.09 0.15 -0.04 1.90 2.04 1z75A1 ARG 337 HB3 -0.11 0.14 0.12 -0.04 1.80 1.91 1z75A1 ARG 337 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1z75A1 ARG 337 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.61 1z75A1 ARG 337 HD2 -0.09 0.01 -0.03 -0.04 3.22 3.07 1z75A1 ARG 337 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.06 1z75A1 GLU 338 H -0.04 0.29 -0.29 -0.55 8.60 8.01 1z75A1 GLU 338 HA 0.06 0.01 0.53 -0.75 4.29 4.14 1z75A1 GLU 338 HB2 0.06 0.13 0.08 -0.04 2.09 2.32 1z75A1 GLU 338 HB3 0.09 -0.16 0.14 -0.04 1.99 2.02 1z75A1 GLU 338 HG2 -0.13 0.17 0.06 -0.04 2.34 2.40 1z75A1 GLU 338 HG3 0.20 -0.04 0.01 -0.04 2.34 2.46 1z75A1 ASP 339 H 0.16 0.06 0.13 -0.55 8.40 8.20 1z75A1 ASP 339 HA -0.02 0.37 1.04 -0.75 4.63 5.27 1z75A1 HIS 340 H -0.25 0.07 -0.14 -0.55 8.41 7.55 1z75A1 HIS 340 HA -0.15 0.32 0.94 -0.75 4.63 4.99 1z75A1 HIS 340 HB2 -0.23 -0.00 0.22 -0.04 3.26 3.21 1z75A1 HIS 340 HB3 -0.13 0.02 -0.08 -0.04 3.20 2.98 1z75A1 HIS 340 HD2 -0.55 0.01 0.00 -0.04 6.97 6.40 1z75A1 HIS 340 HE1 0.12 -0.02 0.00 -0.04 7.75 7.82 1z75A1 TYR 341 H -0.10 0.24 -0.09 -0.55 8.29 7.79 1z75A1 TYR 341 HA -0.05 0.30 1.02 -0.75 4.56 5.08 1z75A1 TYR 341 HB2 -0.14 0.07 -0.09 -0.04 3.06 2.87 1z75A1 TYR 341 HB3 -0.06 -0.01 -0.11 -0.04 2.98 2.76 1z75A1 TYR 341 HD2 -0.16 0.11 -0.04 -0.04 7.15 7.02 1z75A1 TYR 341 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1z75A1 GLU 342 H 0.17 0.71 0.17 -0.55 8.60 9.11 1z75A1 GLU 342 HA 0.09 0.22 0.81 -0.75 4.29 4.66 1z75A1 GLU 342 HB2 0.16 0.05 -0.22 -0.04 2.09 2.03 1z75A1 GLU 342 HB3 0.28 -0.11 0.00 -0.04 1.99 2.13 1z75A1 GLU 342 HG2 0.34 -0.03 -0.10 -0.04 2.34 2.51 1z75A1 GLU 342 HG3 0.11 0.01 -0.17 -0.04 2.34 2.25 1z75A1 VAL 343 H -0.13 0.73 0.27 -0.55 8.24 8.56 1z75A1 VAL 343 HA -0.01 0.23 1.12 -0.75 4.13 4.71 1z75A1 VAL 343 HB -0.11 -0.02 0.16 -0.04 2.12 2.11 1z75A1 VAL 343 HG13 -0.08 -0.04 -0.18 -0.04 0.97 0.63 1z75A1 VAL 343 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 1z75A1 TYR 344 H 0.08 0.84 0.36 -0.55 8.29 9.02 1z75A1 TYR 344 HA -0.27 0.29 0.97 -0.75 4.56 4.80 1z75A1 TYR 344 HB2 -0.10 -0.01 0.15 -0.04 3.06 3.05 1z75A1 TYR 344 HB3 -0.16 -0.06 -0.01 -0.04 2.98 2.71 1z75A1 TYR 344 HD2 -0.02 0.01 -0.18 -0.04 7.15 6.92 1z75A1 TYR 344 HE2 -0.09 -0.00 -0.15 -0.04 6.85 6.57 1z75A1 GLY 345 H -0.58 0.44 0.11 -0.55 8.43 7.85 1z75A1 GLY 345 HA2 -0.03 0.17 0.95 -0.51 4.01 4.59 1z75A1 GLY 345 HA3 0.09 -0.04 0.32 -0.51 4.01 3.87 1z75A1 LEU 346 H -0.09 0.77 0.41 -0.55 8.37 8.92 1z75A1 LEU 346 HA -0.41 0.36 0.98 -0.75 4.35 4.54 1z75A1 LEU 346 HB2 -0.27 0.09 -0.06 -0.04 1.64 1.36 1z75A1 LEU 346 HB3 -0.11 -0.11 0.13 -0.04 1.64 1.51 1z75A1 LEU 346 HG -0.17 0.16 -0.26 -0.04 1.64 1.32 1z75A1 LEU 346 HD13 -0.28 0.00 -0.17 -0.04 0.93 0.44 1z75A1 LEU 346 HD23 -0.00 -0.07 -0.41 -0.04 0.89 0.36 1z75A1 ASP 347 H -0.29 0.75 0.41 -0.55 8.40 8.72 1z75A1 ASP 347 HA 0.08 0.02 0.45 -0.75 4.63 4.42 1z75A1 ASP 347 HB2 0.19 -0.00 -0.25 -0.04 2.71 2.60 1z75A1 ASP 347 HB3 0.38 0.24 0.09 -0.04 2.70 3.37 1z75A1 ILE 348 H 0.17 0.07 0.27 -0.55 8.25 8.21 1z75A1 ILE 348 HA 0.20 0.12 0.85 -0.75 4.18 4.59 1z75A1 ILE 348 HB 0.12 0.04 0.15 -0.04 1.89 2.15 1z75A1 ILE 348 HG12 0.09 0.01 0.09 -0.04 1.49 1.65 1z75A1 ILE 348 HG13 0.12 0.02 0.15 -0.04 1.21 1.46 1z75A1 ILE 348 HG23 0.10 -0.01 -0.03 -0.04 0.93 0.95 1z75A1 ILE 348 HD13 0.07 -0.01 0.02 -0.04 0.88 0.92 1z75A1 GLY 349 H 0.27 0.11 0.08 -0.55 8.43 8.34 1z75A1 GLY 349 HA2 0.08 0.22 0.63 -0.51 4.01 4.43 1z75A1 GLY 349 HA3 0.09 0.01 0.31 -0.51 4.01 3.90 1z75A1 SER 350 H -0.09 0.16 0.12 -0.55 8.46 8.11 1z75A1 SER 350 HA -0.01 0.18 0.76 -0.75 4.49 4.66 1z75A1 SER 350 HB2 -0.35 0.03 -0.01 -0.04 3.95 3.58 1z75A1 SER 350 HB3 -1.29 0.10 -0.24 -0.04 3.93 2.46 1z75A1 ASP 351 H -0.02 0.08 0.08 -0.55 8.40 7.99 1z75A1 ASP 351 HA -0.05 0.13 0.39 -0.75 4.63 4.34 1z75A1 ALA 352 H 0.03 0.02 -0.41 -0.55 8.40 7.48 1z75A1 ALA 352 HA 0.02 0.20 0.49 -0.75 4.34 4.29 1z75A1 ALA 352 HB3 0.07 -0.01 -0.20 -0.04 1.41 1.23 1z75A1 ILE 353 H -0.00 0.35 -0.39 -0.55 8.25 7.66 1z75A1 ILE 353 HA 0.01 0.23 0.81 -0.75 4.18 4.48 1z75A1 ILE 353 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1z75A1 ILE 353 HG12 0.23 0.02 -0.25 -0.04 1.49 1.44 1z75A1 ILE 353 HG13 0.09 -0.18 -0.15 -0.04 1.21 0.93 1z75A1 ILE 353 HG23 0.13 0.00 -0.27 -0.04 0.93 0.75 1z75A1 ILE 353 HD13 0.05 0.03 -0.23 -0.04 0.88 0.70 1z75A1 SER 354 H -0.09 0.27 -0.17 -0.55 8.46 7.93 1z75A1 SER 354 HA -0.12 0.06 0.40 -0.75 4.49 4.07 1z75A1 SER 354 HB2 -0.09 0.01 0.03 -0.04 3.95 3.85 1z75A1 SER 354 HB3 -0.09 0.01 0.05 -0.04 3.93 3.86 1z75A1 ARG 355 H -0.28 0.12 -0.30 -0.55 8.46 7.44 1z75A1 ARG 355 HA -0.22 0.08 0.31 -0.75 4.34 3.76 1z75A1 PHE 356 H -0.30 0.33 -0.60 -0.55 8.34 7.21 1z75A1 PHE 356 HA -0.12 0.19 0.81 -0.75 4.62 4.75 1z75A1 PHE 356 HB2 -0.84 0.13 -0.01 -0.04 3.15 2.38 1z75A1 PHE 356 HB3 -0.67 -0.00 0.04 -0.04 3.06 2.39 1z75A1 PHE 356 HD2 -0.23 0.02 -0.04 -0.04 7.28 6.99 1z75A1 PHE 356 HE2 -0.13 0.03 -0.02 -0.04 7.38 7.22 1z75A1 PHE 356 HZ -0.13 -0.01 -0.03 -0.04 7.32 7.11 1z75A1 LEU 357 H -0.09 0.35 -0.10 -0.55 8.37 7.97 1z75A1 LEU 357 HA 0.17 0.03 0.29 -0.75 4.35 4.08 1z75A1 LEU 357 HB2 -0.02 0.09 0.10 -0.04 1.64 1.76 1z75A1 LEU 357 HB3 0.04 -0.01 0.02 -0.04 1.64 1.66 1z75A1 LEU 357 HG -0.09 0.01 0.09 -0.04 1.64 1.61 1z75A1 LEU 357 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 1z75A1 LEU 357 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1z75A1 ASN 358 H 0.04 0.09 -0.39 -0.55 8.53 7.72 1z75A1 ASN 358 HA 0.07 0.21 0.77 -0.75 4.76 5.05 1z75A1 ASN 358 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 1z75A1 ASN 358 HB3 0.01 -0.00 0.08 -0.04 2.79 2.84 1z75A1 ASN 358 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1z75A1 ASN 358 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.68 1z75A1 HIS 359 H 0.20 0.33 -0.25 -0.55 8.41 8.14 1z75A1 HIS 359 HA 0.04 0.06 0.47 -0.75 4.63 4.44 1z75A1 HIS 359 HB2 0.13 -0.03 0.16 -0.04 3.26 3.48 1z75A1 HIS 359 HB3 0.15 0.04 0.14 -0.04 3.20 3.48 1z75A1 HIS 359 HD2 0.13 -0.02 0.01 -0.04 6.97 7.05 1z75A1 HIS 359 HE1 0.28 0.12 0.03 -0.04 7.75 8.14 1z75A1 PRO 360 HA -0.10 0.10 0.44 -0.51 4.44 4.37 1z75A1 PRO 360 HB2 -0.42 0.03 0.06 -0.04 2.28 1.91 1z75A1 PRO 360 HB3 -0.24 0.00 0.12 -0.04 2.02 1.87 1z75A1 PRO 360 HG2 -0.19 0.00 0.11 -0.04 2.03 1.91 1z75A1 PRO 360 HG3 -0.13 0.06 0.13 -0.04 2.03 2.05 1z75A1 PRO 360 HD2 -0.93 0.07 0.23 -0.04 3.68 3.02 1z75A1 PRO 360 HD3 -0.30 0.14 0.30 -0.04 3.65 3.75 1z75A1 HIS 361 H 0.82 0.03 -0.30 -0.55 8.41 8.42 1z75A1 HIS 361 HA -0.05 0.25 0.86 -0.75 4.63 4.94 1z75A1 HIS 361 HB2 0.14 -0.02 0.06 -0.04 3.26 3.40 1z75A1 HIS 361 HB3 0.02 0.09 0.26 -0.04 3.20 3.53 1z75A1 HIS 361 HD2 0.21 -0.01 -0.01 -0.04 6.97 7.12 1z75A1 HIS 361 HE1 0.06 -0.02 -0.06 -0.04 7.75 7.69 1z75A1 PHE 362 H 0.05 0.46 -0.25 -0.55 8.34 8.05 1z75A1 PHE 362 HA -0.32 0.19 0.98 -0.75 4.62 4.71 1z75A1 PHE 362 HB2 -0.19 -0.09 -0.02 -0.04 3.15 2.80 1z75A1 PHE 362 HB3 -0.01 0.21 0.07 -0.04 3.06 3.29 1z75A1 PHE 362 HD2 -0.09 0.05 -0.23 -0.04 7.28 6.96 1z75A1 PHE 362 HE2 0.11 -0.06 -0.15 -0.04 7.38 7.24 1z75A1 PHE 362 HZ 0.19 -0.10 -0.10 -0.04 7.32 7.27 1z75A1 HIS 363 H -1.13 0.50 0.25 -0.55 8.41 7.49 1z75A1 HIS 363 HA -0.05 0.18 0.85 -0.75 4.63 4.85 1z75A1 HIS 363 HB2 -0.59 -0.07 0.07 -0.04 3.26 2.64 1z75A1 HIS 363 HB3 -0.10 -0.01 -0.04 -0.04 3.20 3.00 1z75A1 HIS 363 HD2 -1.68 -0.01 -0.28 -0.04 6.97 4.96 1z75A1 HIS 363 HE1 -0.04 0.06 -0.06 -0.04 7.75 7.66 1z75A1 PHE 364 H 0.31 0.20 0.10 -0.55 8.34 8.40 1z75A1 PHE 364 HA 0.03 0.20 0.70 -0.75 4.62 4.80 1z75A1 PHE 364 HB2 0.37 -0.00 0.03 -0.04 3.15 3.51 1z75A1 PHE 364 HB3 0.17 -0.00 0.06 -0.04 3.06 3.25 1z75A1 PHE 364 HD2 0.23 -0.01 -0.19 -0.04 7.28 7.27 1z75A1 PHE 364 HE2 0.12 -0.06 -0.21 -0.04 7.38 7.19 1z75A1 PHE 364 HZ 0.10 -0.16 -0.46 -0.04 7.32 6.76 1z75A1 VAL 365 H -0.77 0.58 0.29 -0.55 8.24 7.78 1z75A1 VAL 365 HA -0.01 0.16 0.86 -0.75 4.13 4.38 1z75A1 VAL 365 HB -0.44 -0.14 -0.04 -0.04 2.12 1.46 1z75A1 VAL 365 HG13 -0.58 0.04 -0.13 -0.04 0.97 0.26 1z75A1 VAL 365 HG23 -0.28 0.05 -0.26 -0.04 0.95 0.43 1z75A1 GLU 366 H 0.17 0.16 0.12 -0.55 8.60 8.50 1z75A1 GLU 366 HA 0.12 0.19 0.61 -0.75 4.29 4.45 1z75A1 GLU 366 HB2 0.13 -0.02 0.12 -0.04 2.09 2.28 1z75A1 GLU 366 HB3 0.17 -0.02 0.04 -0.04 1.99 2.15 1z75A1 GLU 366 HG2 0.26 0.02 0.01 -0.04 2.34 2.59 1z75A1 GLU 366 HG3 0.14 0.01 0.02 -0.04 2.34 2.48 1z75A1 GLY 367 H 0.14 0.46 0.21 -0.55 8.43 8.69 1z75A1 GLY 367 HA2 0.37 0.02 0.33 -0.51 4.01 4.22 1z75A1 GLY 367 HA3 0.12 0.09 0.25 -0.51 4.01 3.95 1z75A1 ASP 368 H 0.56 0.28 0.08 -0.55 8.40 8.76 1z75A1 ASP 368 HA 0.13 0.11 0.65 -0.75 4.63 4.76 1z75A1 ASP 368 HB2 0.12 0.14 -0.16 -0.04 2.71 2.77 1z75A1 ASP 368 HB3 0.08 -0.04 0.10 -0.04 2.70 2.80 1z75A1 ILE 369 H 0.10 0.20 0.08 -0.55 8.25 8.07 1z75A1 ILE 369 HA 0.14 0.18 0.36 -0.75 4.18 4.11 1z75A1 ILE 369 HB 0.08 0.16 0.11 -0.04 1.89 2.20 1z75A1 ILE 369 HG12 0.06 -0.13 -0.01 -0.04 1.49 1.37 1z75A1 ILE 369 HG13 0.05 0.05 -0.32 -0.04 1.21 0.95 1z75A1 ILE 369 HG23 0.07 -0.01 -0.02 -0.04 0.93 0.94 1z75A1 ILE 369 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 1z75A1 SER 370 H 0.07 -0.10 -0.45 -0.55 8.46 7.43 1z75A1 SER 370 HA 0.04 0.25 0.78 -0.75 4.49 4.81 1z75A1 SER 370 HB2 0.04 -0.06 -0.03 -0.04 3.95 3.86 1z75A1 SER 370 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 1z75A1 ILE 371 H 0.05 -0.00 -0.07 -0.55 8.25 7.67 1z75A1 ILE 371 HA -0.01 0.23 0.83 -0.75 4.18 4.48 1z75A1 ILE 371 HB -0.12 -0.07 0.10 -0.04 1.89 1.76 1z75A1 ILE 371 HG12 -0.02 0.08 -0.07 -0.04 1.49 1.44 1z75A1 ILE 371 HG13 -0.00 -0.13 -0.13 -0.04 1.21 0.91 1z75A1 ILE 371 HG23 -0.21 0.00 -0.16 -0.04 0.93 0.52 1z75A1 ILE 371 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 1z75A1 HIS 372 H 0.13 0.53 0.23 -0.55 8.41 8.75 1z75A1 HIS 372 HA 0.11 0.07 0.66 -0.75 4.63 4.70 1z75A1 HIS 372 HB2 0.16 0.05 0.07 -0.04 3.26 3.50 1z75A1 HIS 372 HB3 0.24 -0.13 -0.11 -0.04 3.20 3.16 1z75A1 HIS 372 HD2 0.11 -0.06 0.02 -0.04 6.97 6.99 1z75A1 HIS 372 HE1 0.05 0.03 -0.16 -0.04 7.75 7.63 1z75A1 SER 373 H 0.22 0.03 0.12 -0.55 8.46 8.28 1z75A1 SER 373 HA 0.23 0.29 0.77 -0.75 4.49 5.03 1z75A1 SER 373 HB2 0.17 0.08 0.07 -0.04 3.95 4.23 1z75A1 SER 373 HB3 0.13 0.13 -0.02 -0.04 3.93 4.13 1z75A1 GLU 374 H 0.14 0.17 0.17 -0.55 8.60 8.54 1z75A1 GLU 374 HA 0.03 0.14 0.36 -0.75 4.29 4.06 1z75A1 GLU 374 HB2 0.13 -0.06 0.17 -0.04 2.09 2.28 1z75A1 GLU 374 HB3 0.11 0.09 -0.06 -0.04 1.99 2.09 1z75A1 GLU 374 HG2 0.06 0.07 0.05 -0.04 2.34 2.48 1z75A1 GLU 374 HG3 0.08 -0.02 0.09 -0.04 2.34 2.45 1z75A1 TRP 375 H 0.36 0.04 -0.09 -0.55 7.97 7.73 1z75A1 TRP 375 HA -0.02 0.14 0.44 -0.75 4.62 4.43 1z75A1 TRP 375 HB2 -0.06 -0.01 0.09 -0.04 3.23 3.21 1z75A1 TRP 375 HB3 -0.28 -0.07 -0.03 -0.04 3.23 2.80 1z75A1 TRP 375 HD1 -0.81 -0.09 0.00 -0.04 7.22 6.28 1z75A1 TRP 375 HE1 -0.20 0.18 0.07 -0.04 10.20 10.21 1z75A1 TRP 375 HE3 -0.16 -0.05 0.02 -0.04 7.59 7.36 1z75A1 TRP 375 HZ2 0.07 0.00 0.03 -0.04 7.44 7.50 1z75A1 TRP 375 HZ3 -0.44 0.03 -0.01 -0.04 7.13 6.67 1z75A1 TRP 375 HH2 0.01 0.05 -0.01 -0.04 7.19 7.19 1z75A1 ILE 376 H 0.12 0.19 -0.47 -0.55 8.25 7.53 1z75A1 ILE 376 HA -0.15 0.11 0.55 -0.75 4.18 3.94 1z75A1 ILE 376 HB 0.13 0.19 -0.04 -0.04 1.89 2.13 1z75A1 ILE 376 HG12 -0.03 0.01 -0.15 -0.04 1.49 1.28 1z75A1 ILE 376 HG13 0.10 -0.15 -0.23 -0.04 1.21 0.89 1z75A1 ILE 376 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 1z75A1 ILE 376 HD13 0.15 0.04 -0.19 -0.04 0.88 0.84 1z75A1 GLU 377 H -0.24 0.39 -0.01 -0.55 8.60 8.19 1z75A1 GLU 377 HA -0.86 0.07 0.35 -0.75 4.29 3.10 1z75A1 GLU 377 HB2 -1.02 0.01 0.03 -0.04 2.09 1.07 1z75A1 GLU 377 HB3 -0.27 0.02 0.11 -0.04 1.99 1.81 1z75A1 GLU 377 HG2 -0.22 0.04 -0.16 -0.04 2.34 1.96 1z75A1 GLU 377 HG3 -0.42 0.02 0.02 -0.04 2.34 1.93 1z75A1 TYR 378 H -0.07 0.52 -0.25 -0.55 8.29 7.93 1z75A1 TYR 378 HA -0.36 0.06 0.34 -0.75 4.56 3.85 1z75A1 TYR 378 HB2 -0.15 -0.03 0.06 -0.04 3.06 2.90 1z75A1 TYR 378 HB3 -0.31 0.04 0.09 -0.04 2.98 2.76 1z75A1 TYR 378 HD2 -0.79 0.02 -0.08 -0.04 7.15 6.25 1z75A1 TYR 378 HE2 -0.43 0.01 -0.06 -0.04 6.85 6.32 1z75A1 HIS 379 H -0.23 0.26 -0.32 -0.55 8.41 7.57 1z75A1 HIS 379 HA -0.62 0.05 0.37 -0.75 4.63 3.68 1z75A1 HIS 379 HB2 -0.40 0.03 0.11 -0.04 3.26 2.95 1z75A1 HIS 379 HB3 -0.36 -0.03 -0.06 -0.04 3.20 2.71 1z75A1 HIS 379 HD2 -0.40 0.03 -0.07 -0.04 6.97 6.48 1z75A1 HIS 379 HE1 -2.67 -0.07 -0.01 -0.04 7.75 4.96 1z75A1 VAL 380 H -0.26 0.42 -0.37 -0.55 8.24 7.48 1z75A1 VAL 380 HA -0.13 -0.01 0.33 -0.75 4.13 3.57 1z75A1 VAL 380 HB -0.16 0.13 0.09 -0.04 2.12 2.13 1z75A1 VAL 380 HG13 0.06 -0.01 -0.37 -0.04 0.97 0.62 1z75A1 VAL 380 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 1z75A1 LYS 381 H -0.51 0.38 -0.13 -0.55 8.42 7.60 1z75A1 LYS 381 HA -0.38 0.12 0.40 -0.75 4.32 3.71 1z75A1 LYS 381 HB2 -1.35 -0.06 0.08 -0.04 1.87 0.50 1z75A1 LYS 381 HB3 -0.65 0.03 0.10 -0.04 1.79 1.23 1z75A1 LYS 381 HG2 -0.36 0.03 -0.19 -0.04 1.46 0.91 1z75A1 LYS 381 HG3 -0.35 0.05 0.07 -0.04 1.46 1.19 1z75A1 LYS 381 HD2 -0.47 -0.04 -0.02 -0.04 1.69 1.12 1z75A1 LYS 381 HD3 -0.30 -0.06 -0.04 -0.04 1.68 1.24 1z75A1 LYS 381 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 1z75A1 LYS 381 HE3 -0.03 0.05 0.00 -0.04 2.99 2.97 1z75A1 LYS 382 H -0.61 0.29 -0.30 -0.55 8.42 7.25 1z75A1 LYS 382 HA -0.41 0.03 0.50 -0.75 4.32 3.68 1z75A1 LYS 382 HB2 -1.01 -0.06 0.04 -0.04 1.87 0.79 1z75A1 LYS 382 HB3 -0.76 0.01 0.07 -0.04 1.79 1.06 1z75A1 LYS 382 HG2 -0.53 0.03 -0.16 -0.04 1.46 0.76 1z75A1 LYS 382 HG3 -0.41 -0.04 0.03 -0.04 1.46 1.00 1z75A1 LYS 382 HD2 -0.63 -0.06 -0.07 -0.04 1.69 0.90 1z75A1 LYS 382 HD3 -0.69 -0.02 -0.09 -0.04 1.68 0.84 1z75A1 LYS 382 HE2 -0.10 -0.04 -0.08 -0.04 2.99 2.73 1z75A1 LYS 382 HE3 -0.27 0.04 -0.07 -0.04 2.99 2.65 1z75A1 CYS 383 H -0.31 0.29 -0.38 -0.55 8.50 7.55 1z75A1 CYS 383 HA -0.22 0.13 0.88 -0.75 4.58 4.61 1z75A1 CYS 383 HB2 -0.17 0.06 0.02 -0.04 2.97 2.84 1z75A1 CYS 383 HB3 -0.11 -0.04 0.08 -0.04 2.97 2.86 1z75A1 ASP 384 H -0.04 0.46 0.39 -0.55 8.40 8.66 1z75A1 ASP 384 HA -0.03 0.29 1.08 -0.75 4.63 5.21 1z75A1 ASP 384 HB2 0.03 -0.02 0.18 -0.04 2.71 2.86 1z75A1 ASP 384 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 1z75A1 VAL 385 H 0.01 0.44 0.43 -0.55 8.24 8.57 1z75A1 VAL 385 HA 0.03 0.37 1.05 -0.75 4.13 4.83 1z75A1 VAL 385 HB 0.04 -0.12 0.03 -0.04 2.12 2.03 1z75A1 VAL 385 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1z75A1 VAL 385 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1z75A1 VAL 386 H 0.04 0.68 0.37 -0.55 8.24 8.79 1z75A1 VAL 386 HA 0.02 0.21 1.13 -0.75 4.13 4.74 1z75A1 VAL 386 HB 0.06 0.02 0.10 -0.04 2.12 2.26 1z75A1 VAL 386 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 1z75A1 VAL 386 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 1z75A1 LEU 387 H 0.04 0.59 0.30 -0.55 8.37 8.75 1z75A1 LEU 387 HA 0.10 0.46 0.93 -0.75 4.35 5.09 1z75A1 LEU 387 HB2 0.04 0.01 -0.06 -0.04 1.64 1.58 1z75A1 LEU 387 HB3 0.04 -0.16 0.25 -0.04 1.64 1.73 1z75A1 LEU 387 HG 0.12 -0.03 -0.08 -0.04 1.64 1.60 1z75A1 LEU 387 HD13 0.06 0.13 -0.04 -0.04 0.93 1.04 1z75A1 LEU 387 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.71 1z75A1 PRO 388 HA 0.03 -0.02 0.82 -0.51 4.44 4.77 1z75A1 PRO 388 HB2 0.08 0.06 0.23 -0.04 2.28 2.60 1z75A1 PRO 388 HB3 0.10 -0.03 0.11 -0.04 2.02 2.16 1z75A1 PRO 388 HG2 0.34 0.06 -0.01 -0.04 2.03 2.38 1z75A1 PRO 388 HG3 0.13 0.02 -0.11 -0.04 2.03 2.03 1z75A1 PRO 388 HD2 0.14 0.12 0.16 -0.04 3.68 4.06 1z75A1 PRO 388 HD3 0.15 0.30 -0.19 -0.04 3.65 3.86 1z75A1 LEU 389 H 0.02 0.60 0.35 -0.55 8.37 8.79 1z75A1 LEU 389 HA -0.07 0.20 0.71 -0.75 4.35 4.43 1z75A1 LEU 389 HB2 0.05 0.10 0.12 -0.04 1.64 1.86 1z75A1 LEU 389 HB3 0.04 -0.10 0.21 -0.04 1.64 1.75 1z75A1 LEU 389 HG 0.05 0.15 -0.10 -0.04 1.64 1.70 1z75A1 LEU 389 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.77 1z75A1 LEU 389 HD23 0.10 0.01 -0.17 -0.04 0.89 0.80 1z75A1 VAL 390 H 0.01 0.09 -0.15 -0.55 8.24 7.64 1z75A1 VAL 390 HA 0.03 0.22 0.86 -0.75 4.13 4.49 1z75A1 VAL 390 HB 0.04 0.01 0.07 -0.04 2.12 2.19 1z75A1 VAL 390 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.87 1z75A1 VAL 390 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 1z75A1 ALA 391 H 0.03 0.54 0.04 -0.55 8.40 8.47 1z75A1 ALA 391 HA 0.06 -0.01 0.25 -0.75 4.34 3.88 1z75A1 ALA 391 HB3 0.07 0.08 -0.13 -0.04 1.41 1.39 1z75A1 ILE 392 H 0.09 0.19 0.09 -0.55 8.25 8.06 1z75A1 ILE 392 HA 0.02 0.14 0.73 -0.75 4.18 4.31 1z75A1 ILE 392 HB 0.09 0.00 0.17 -0.04 1.89 2.12 1z75A1 ILE 392 HG12 0.03 0.06 -0.04 -0.04 1.49 1.50 1z75A1 ILE 392 HG13 0.05 -0.05 -0.09 -0.04 1.21 1.08 1z75A1 ILE 392 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1z75A1 ILE 392 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 1z75A1 ALA 393 H -0.04 0.29 -0.04 -0.55 8.40 8.07 1z75A1 ALA 393 HA -0.31 0.19 0.77 -0.75 4.34 4.24 1z75A1 ALA 393 HB3 -0.11 0.02 -0.01 -0.04 1.41 1.26 1z75A1 THR 394 H -0.15 0.18 -0.17 -0.55 8.28 7.59 1z75A1 THR 394 HA -0.22 0.24 0.93 -0.75 4.39 4.57 1z75A1 THR 394 HB -0.15 0.01 0.12 -0.04 4.32 4.25 1z75A1 THR 394 HG23 -0.07 0.03 0.03 -0.04 1.22 1.16 1z75A1 PRO 395 HA -2.05 0.07 0.39 -0.51 4.44 2.34 1z75A1 PRO 395 HB2 -0.27 -0.02 0.11 -0.04 2.28 2.05 1z75A1 PRO 395 HB3 -0.28 0.10 0.07 -0.04 2.02 1.88 1z75A1 PRO 395 HG2 -0.15 0.03 0.09 -0.04 2.03 1.97 1z75A1 PRO 395 HG3 -0.17 0.07 0.08 -0.04 2.03 1.97 1z75A1 PRO 395 HD2 -0.24 0.10 0.22 -0.04 3.68 3.72 1z75A1 PRO 395 HD3 -0.26 0.32 0.11 -0.04 3.65 3.78 1z75A1 ILE 396 H -0.28 0.14 -0.15 -0.55 8.25 7.40 1z75A1 ILE 396 HA -0.16 0.07 0.36 -0.75 4.18 3.69 1z75A1 GLU 397 H -0.26 0.36 -0.25 -0.55 8.60 7.91 1z75A1 GLU 397 HA -0.05 -0.03 0.41 -0.75 4.29 3.88 1z75A1 GLU 397 HB2 -0.10 0.16 0.06 -0.04 2.09 2.17 1z75A1 GLU 397 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1z75A1 GLU 397 HG2 -0.11 -0.02 0.05 -0.04 2.34 2.22 1z75A1 GLU 397 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 1z75A1 TYR 398 H -0.32 0.41 -0.17 -0.55 8.29 7.66 1z75A1 TYR 398 HA 0.01 -0.02 0.29 -0.75 4.56 4.08 1z75A1 TYR 398 HB2 -0.08 0.07 0.10 -0.04 3.06 3.11 1z75A1 TYR 398 HB3 -0.02 0.01 0.09 -0.04 2.98 3.02 1z75A1 TYR 398 HD2 -0.10 0.03 0.01 -0.04 7.15 7.05 1z75A1 TYR 398 HE2 -0.32 0.02 -0.10 -0.04 6.85 6.42 1z75A1 THR 399 H 0.00 0.25 -0.32 -0.55 8.28 7.67 1z75A1 THR 399 HA 0.03 0.15 0.68 -0.75 4.39 4.49 1z75A1 THR 399 HB -0.04 0.06 0.06 -0.04 4.32 4.36 1z75A1 THR 399 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 1z75A1 ARG 400 H -0.02 0.39 0.11 -0.55 8.46 8.38 1z75A1 ARG 400 HA -0.01 0.05 0.48 -0.75 4.34 4.11 1z75A1 ASN 401 H 0.03 0.47 0.01 -0.55 8.53 8.48 1z75A1 ASN 401 HA 0.03 0.23 0.86 -0.75 4.76 5.12 1z75A1 ASN 401 HB2 0.02 0.04 -0.08 -0.04 2.88 2.83 1z75A1 ASN 401 HB3 0.04 -0.06 0.19 -0.04 2.79 2.92 1z75A1 ASN 401 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1z75A1 ASN 401 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1z75A1 PRO 402 HA 0.11 0.03 0.48 -0.51 4.44 4.55 1z75A1 PRO 402 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 1z75A1 PRO 402 HB3 0.05 0.42 0.22 -0.04 2.02 2.67 1z75A1 PRO 402 HG2 0.02 -0.13 0.09 -0.04 2.03 1.97 1z75A1 PRO 402 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 1z75A1 PRO 402 HD2 0.03 0.17 -0.09 -0.04 3.68 3.75 1z75A1 PRO 402 HD3 0.03 0.27 -0.45 -0.04 3.65 3.47 1z75A1 LEU 403 H 0.06 0.20 -0.14 -0.55 8.37 7.94 1z75A1 LEU 403 HA 0.14 0.10 0.42 -0.75 4.35 4.26 1z75A1 LEU 403 HB2 0.06 0.00 0.07 -0.04 1.64 1.73 1z75A1 LEU 403 HB3 0.09 0.03 0.04 -0.04 1.64 1.76 1z75A1 LEU 403 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1z75A1 LEU 403 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1z75A1 LEU 403 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.86 1z75A1 ARG 404 H 0.08 0.18 -0.26 -0.55 8.46 7.91 1z75A1 ARG 404 HA 0.08 0.06 0.48 -0.75 4.34 4.21 1z75A1 ARG 404 HB2 0.05 0.01 0.08 -0.04 1.90 2.00 1z75A1 ARG 404 HB3 0.06 0.12 0.11 -0.04 1.80 2.05 1z75A1 ARG 404 HG2 0.04 0.03 -0.00 -0.04 1.67 1.70 1z75A1 ARG 404 HG3 0.05 -0.02 -0.14 -0.04 1.67 1.52 1z75A1 ARG 404 HD2 0.05 -0.10 0.12 -0.04 3.22 3.24 1z75A1 ARG 404 HD3 0.05 0.04 0.02 -0.04 3.22 3.29 1z75A1 VAL 405 H 0.12 0.50 -0.07 -0.55 8.24 8.24 1z75A1 VAL 405 HA 0.12 -0.06 0.40 -0.75 4.13 3.84 1z75A1 VAL 405 HB 0.17 0.16 0.12 -0.04 2.12 2.52 1z75A1 VAL 405 HG13 0.21 0.00 -0.08 -0.04 0.97 1.06 1z75A1 VAL 405 HG23 0.17 0.02 -0.16 -0.04 0.95 0.95 1z75A1 PHE 406 H 0.25 0.57 -0.29 -0.55 8.34 8.32 1z75A1 PHE 406 HA 0.09 0.02 0.43 -0.75 4.62 4.41 1z75A1 PHE 406 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1z75A1 PHE 406 HB3 0.03 0.12 0.18 -0.04 3.06 3.35 1z75A1 PHE 406 HD2 -0.04 0.03 0.00 -0.04 7.28 7.23 1z75A1 PHE 406 HE2 -0.42 0.02 -0.01 -0.04 7.38 6.93 1z75A1 PHE 406 HZ -0.16 0.03 -0.02 -0.04 7.32 7.13 1z75A1 GLU 407 H 0.13 0.55 -0.00 -0.55 8.60 8.73 1z75A1 GLU 407 HA -0.25 -0.01 0.50 -0.75 4.29 3.78 1z75A1 GLU 407 HB2 0.05 -0.00 0.18 -0.04 2.09 2.28 1z75A1 GLU 407 HB3 0.01 -0.02 0.05 -0.04 1.99 2.00 1z75A1 GLU 407 HG2 0.11 -0.03 0.05 -0.04 2.34 2.43 1z75A1 GLU 407 HG3 0.23 0.19 0.15 -0.04 2.34 2.87 1z75A1 LEU 408 H 0.03 0.56 -0.09 -0.55 8.37 8.32 1z75A1 LEU 408 HA 0.00 0.05 0.49 -0.75 4.35 4.15 1z75A1 LEU 408 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 1z75A1 LEU 408 HB3 0.05 -0.01 0.16 -0.04 1.64 1.80 1z75A1 LEU 408 HG 0.04 -0.04 -0.07 -0.04 1.64 1.53 1z75A1 LEU 408 HD13 0.05 -0.03 -0.37 -0.04 0.93 0.54 1z75A1 LEU 408 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1z75A1 ASP 409 H 0.07 0.43 0.07 -0.55 8.40 8.42 1z75A1 ASP 409 HA 0.06 0.08 0.35 -0.75 4.63 4.38 1z75A1 ASP 409 HB2 0.15 0.13 0.16 -0.04 2.71 3.10 1z75A1 ASP 409 HB3 0.13 -0.01 0.01 -0.04 2.70 2.79 1z75A1 PHE 410 H -0.00 0.37 -0.16 -0.55 8.34 8.01 1z75A1 PHE 410 HA -0.08 0.21 0.96 -0.75 4.62 4.94 1z75A1 PHE 410 HB2 -0.07 -0.08 0.08 -0.04 3.15 3.04 1z75A1 PHE 410 HB3 -0.76 0.15 0.26 -0.04 3.06 2.66 1z75A1 PHE 410 HD2 -0.20 0.05 -0.03 -0.04 7.28 7.07 1z75A1 PHE 410 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 1z75A1 PHE 410 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 1z75A1 GLU 411 H -0.27 0.30 0.15 -0.55 8.60 8.24 1z75A1 GLU 411 HA -0.16 0.01 0.36 -0.75 4.29 3.74 1z75A1 GLU 411 HB2 -0.14 0.17 0.27 -0.04 2.09 2.35 1z75A1 GLU 411 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.93 1z75A1 GLU 411 HG2 0.06 -0.00 0.05 -0.04 2.34 2.41 1z75A1 GLU 411 HG3 -0.49 0.00 0.09 -0.04 2.34 1.90 1z75A1 GLU 412 H -0.08 0.53 0.04 -0.55 8.60 8.55 1z75A1 GLU 412 HA -0.05 0.04 0.53 -0.75 4.29 4.06 1z75A1 GLU 412 HB2 -0.01 0.20 0.12 -0.04 2.09 2.36 1z75A1 GLU 412 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1z75A1 GLU 412 HG2 -0.02 0.35 0.13 -0.04 2.34 2.76 1z75A1 GLU 412 HG3 0.01 -0.19 -0.04 -0.04 2.34 2.09 1z75A1 ASN 413 H -0.09 0.32 -0.34 -0.55 8.53 7.87 1z75A1 ASN 413 HA -0.00 0.01 0.60 -0.75 4.76 4.61 1z75A1 ASN 413 HB2 -0.02 0.32 0.15 -0.04 2.88 3.29 1z75A1 ASN 413 HB3 0.15 -0.06 0.07 -0.04 2.79 2.91 1z75A1 ASN 413 HD21 0.06 -0.07 0.01 -0.04 7.03 6.98 1z75A1 ASN 413 HD22 0.21 -0.07 0.09 -0.04 7.74 7.93 1z75A1 LEU 414 H -0.29 0.52 -0.15 -0.55 8.37 7.90 1z75A1 LEU 414 HA -0.31 0.02 0.41 -0.75 4.35 3.71 1z75A1 LEU 414 HB2 -0.64 0.06 0.08 -0.04 1.64 1.10 1z75A1 LEU 414 HB3 -0.28 0.14 0.14 -0.04 1.64 1.61 1z75A1 LEU 414 HG -0.14 -0.02 -0.13 -0.04 1.64 1.31 1z75A1 LEU 414 HD13 -0.16 -0.02 0.04 -0.04 0.93 0.75 1z75A1 LEU 414 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 1z75A1 ARG 415 H -0.19 0.38 -0.30 -0.55 8.46 7.81 1z75A1 ARG 415 HA -0.32 0.02 0.37 -0.75 4.34 3.66 1z75A1 ARG 415 HB2 -0.18 0.18 0.12 -0.04 1.90 1.98 1z75A1 ARG 415 HB3 -0.36 -0.07 0.04 -0.04 1.80 1.37 1z75A1 ARG 415 HG2 -0.12 -0.07 0.04 -0.04 1.67 1.49 1z75A1 ARG 415 HG3 -0.11 0.30 0.17 -0.04 1.67 1.99 1z75A1 ARG 415 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1z75A1 ARG 415 HD3 -0.01 0.08 0.07 -0.04 3.22 3.31 1z75A1 ILE 416 H -0.18 0.33 -0.26 -0.55 8.25 7.59 1z75A1 ILE 416 HA -0.06 0.01 0.45 -0.75 4.18 3.82 1z75A1 ILE 416 HB 0.01 0.17 0.15 -0.04 1.89 2.17 1z75A1 ILE 416 HG12 0.18 -0.06 -0.01 -0.04 1.49 1.55 1z75A1 ILE 416 HG13 0.03 0.08 0.07 -0.04 1.21 1.35 1z75A1 ILE 416 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.85 1z75A1 ILE 416 HD13 0.07 -0.03 0.01 -0.04 0.88 0.88 1z75A1 ILE 417 H -0.19 0.47 -0.16 -0.55 8.25 7.81 1z75A1 ILE 417 HA -0.14 0.05 0.40 -0.75 4.18 3.74 1z75A1 ILE 417 HB -0.25 0.11 0.20 -0.04 1.89 1.91 1z75A1 ILE 417 HG12 -0.41 -0.02 -0.00 -0.04 1.49 1.01 1z75A1 ILE 417 HG13 -0.26 0.03 0.02 -0.04 1.21 0.95 1z75A1 ILE 417 HG23 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1z75A1 ILE 417 HD13 -0.63 -0.02 -0.10 -0.04 0.88 0.09 1z75A1 ARG 418 H -0.29 0.53 -0.18 -0.55 8.46 7.97 1z75A1 ARG 418 HA -0.44 0.02 0.42 -0.75 4.34 3.58 1z75A1 ARG 418 HB2 -0.30 0.11 0.14 -0.04 1.90 1.81 1z75A1 ARG 418 HB3 -0.20 -0.05 0.03 -0.04 1.80 1.53 1z75A1 ARG 418 HG2 -0.23 -0.03 0.01 -0.04 1.67 1.38 1z75A1 ARG 418 HG3 -0.19 0.10 0.04 -0.04 1.67 1.58 1z75A1 ARG 418 HD2 -0.11 -0.01 -0.10 -0.04 3.22 2.96 1z75A1 ARG 418 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.06 1z75A1 TYR 419 H -0.30 0.39 -0.21 -0.55 8.29 7.61 1z75A1 TYR 419 HA 0.01 -0.00 0.43 -0.75 4.56 4.24 1z75A1 TYR 419 HB2 0.02 0.13 0.08 -0.04 3.06 3.24 1z75A1 TYR 419 HB3 0.14 -0.01 0.01 -0.04 2.98 3.08 1z75A1 TYR 419 HD2 0.04 -0.00 -0.04 -0.04 7.15 7.10 1z75A1 TYR 419 HE2 0.04 -0.05 -0.09 -0.04 6.85 6.72 1z75A1 CYS 420 H 0.02 0.44 -0.32 -0.55 8.50 8.09 1z75A1 CYS 420 HA 0.07 0.03 0.31 -0.75 4.58 4.24 1z75A1 CYS 420 HB2 -0.06 0.17 0.15 -0.04 2.97 3.19 1z75A1 CYS 420 HB3 -0.00 0.10 -0.08 -0.04 2.97 2.95 1z75A1 VAL 421 H -0.20 0.31 -0.16 -0.55 8.24 7.65 1z75A1 VAL 421 HA -0.11 0.13 0.58 -0.75 4.13 3.98 1z75A1 VAL 421 HB -0.22 -0.01 0.05 -0.04 2.12 1.89 1z75A1 VAL 421 HG13 -0.79 -0.01 0.06 -0.04 0.97 0.20 1z75A1 VAL 421 HG23 -0.22 -0.00 -0.11 -0.04 0.95 0.57 1z75A1 LYS 422 H -0.16 0.49 -0.14 -0.55 8.42 8.05 1z75A1 LYS 422 HA -0.23 -0.00 0.38 -0.75 4.32 3.72 1z75A1 LYS 422 HB2 -0.20 -0.01 0.13 -0.04 1.87 1.75 1z75A1 LYS 422 HB3 -0.38 0.09 0.18 -0.04 1.79 1.64 1z75A1 LYS 422 HG2 -1.03 0.03 -0.15 -0.04 1.46 0.26 1z75A1 LYS 422 HG3 -0.32 -0.04 0.05 -0.04 1.46 1.11 1z75A1 LYS 422 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.47 1z75A1 LYS 422 HD3 -0.17 -0.01 -0.01 -0.04 1.68 1.45 1z75A1 LYS 422 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 1z75A1 LYS 422 HE3 -0.36 0.05 -0.04 -0.04 2.99 2.59 1z75A1 TYR 423 H -0.05 0.49 -0.20 -0.55 8.29 7.98 1z75A1 TYR 423 HA -0.04 0.15 0.89 -0.75 4.56 4.81 1z75A1 TYR 423 HB2 -0.05 0.05 -0.07 -0.04 3.06 2.95 1z75A1 TYR 423 HB3 -0.07 0.04 0.12 -0.04 2.98 3.04 1z75A1 TYR 423 HD2 -0.04 0.11 -0.01 -0.04 7.15 7.17 1z75A1 TYR 423 HE2 -0.05 -0.08 -0.03 -0.04 6.85 6.65 1z75A1 ARG 424 H -0.04 0.24 -0.55 -0.55 8.46 7.55 1z75A1 ARG 424 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1z75A1 ARG 424 HB2 0.01 0.08 -0.13 -0.04 1.90 1.82 1z75A1 ARG 424 HB3 -0.01 -0.07 0.22 -0.04 1.80 1.91 1z75A1 ARG 424 HG2 -0.03 0.07 0.06 -0.04 1.67 1.74 1z75A1 ARG 424 HG3 -0.04 0.05 -0.12 -0.04 1.67 1.52 1z75A1 ARG 424 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.15 1z75A1 ARG 424 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1z75A1 LYS 425 H 0.02 0.51 0.10 -0.55 8.42 8.50 1z75A1 LYS 425 HA 0.01 0.24 0.98 -0.75 4.32 4.79 1z75A1 LYS 425 HB2 0.03 -0.18 -0.08 -0.04 1.87 1.60 1z75A1 LYS 425 HB3 0.00 0.04 -0.04 -0.04 1.79 1.75 1z75A1 LYS 425 HG2 0.07 -0.13 -0.37 -0.04 1.46 1.00 1z75A1 LYS 425 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.30 1z75A1 LYS 425 HD2 -0.03 0.03 0.08 -0.04 1.69 1.73 1z75A1 LYS 425 HD3 0.00 0.08 -0.13 -0.04 1.68 1.58 1z75A1 LYS 425 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1z75A1 LYS 425 HE3 -0.10 0.03 0.10 -0.04 2.99 2.98 1z75A1 ARG 426 H 0.02 0.53 0.34 -0.55 8.46 8.80 1z75A1 ARG 426 HA 0.04 0.25 0.80 -0.75 4.34 4.68 1z75A1 ARG 426 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 1z75A1 ARG 426 HB3 0.03 -0.03 0.19 -0.04 1.80 1.94 1z75A1 ARG 426 HG2 0.05 -0.04 -0.25 -0.04 1.67 1.39 1z75A1 ARG 426 HG3 0.03 -0.03 -0.15 -0.04 1.67 1.48 1z75A1 ARG 426 HD2 0.01 0.01 -0.06 -0.04 3.22 3.13 1z75A1 ARG 426 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 1z75A1 ILE 427 H 0.10 0.51 0.35 -0.55 8.25 8.66 1z75A1 ILE 427 HA 0.10 0.20 1.10 -0.75 4.18 4.81 1z75A1 ILE 427 HB 0.06 0.04 -0.06 -0.04 1.89 1.89 1z75A1 ILE 427 HG12 0.25 -0.07 -0.28 -0.04 1.49 1.35 1z75A1 ILE 427 HG13 0.16 0.10 -0.01 -0.04 1.21 1.41 1z75A1 ILE 427 HG23 0.10 0.02 0.08 -0.04 0.93 1.08 1z75A1 ILE 427 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.80 1z75A1 ILE 428 H 0.14 0.75 0.25 -0.55 8.25 8.84 1z75A1 ILE 428 HA 0.22 0.22 0.94 -0.75 4.18 4.80 1z75A1 ILE 428 HB 0.09 -0.04 0.07 -0.04 1.89 1.97 1z75A1 ILE 428 HG12 0.08 0.05 -0.17 -0.04 1.49 1.41 1z75A1 ILE 428 HG13 0.07 -0.04 -0.37 -0.04 1.21 0.82 1z75A1 ILE 428 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.80 1z75A1 ILE 428 HD13 -0.01 0.01 -0.24 -0.04 0.88 0.60 1z75A1 PHE 429 H 0.36 0.52 0.21 -0.55 8.34 8.88 1z75A1 PHE 429 HA 0.07 0.22 0.80 -0.75 4.62 4.97 1z75A1 PHE 429 HB2 0.03 0.01 -0.05 -0.04 3.15 3.10 1z75A1 PHE 429 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 1z75A1 PHE 429 HD2 -0.06 -0.07 -0.19 -0.04 7.28 6.91 1z75A1 PHE 429 HE2 -0.09 -0.06 -0.02 -0.04 7.38 7.17 1z75A1 PHE 429 HZ -0.10 0.01 0.02 -0.04 7.32 7.20 1z75A1 PRO 430 HA -1.45 0.12 0.78 -0.51 4.44 3.37 1z75A1 PRO 430 HB2 -0.57 -0.01 0.12 -0.04 2.28 1.78 1z75A1 PRO 430 HB3 -0.73 -0.07 0.06 -0.04 2.02 1.25 1z75A1 PRO 430 HG2 -0.66 0.03 0.21 -0.04 2.03 1.57 1z75A1 PRO 430 HG3 -0.28 -0.04 0.01 -0.04 2.03 1.69 1z75A1 PRO 430 HD2 -1.22 0.13 0.27 -0.04 3.68 2.83 1z75A1 PRO 430 HD3 -0.17 0.18 0.19 -0.04 3.65 3.81 1z75A1 SER 431 H -0.38 0.44 0.35 -0.55 8.46 8.33 1z75A1 SER 431 HA -0.08 0.11 0.56 -0.75 4.49 4.33 1z75A1 SER 431 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 1z75A1 SER 431 HB3 -0.09 -0.00 -0.10 -0.04 3.93 3.69 1z75A1 THR 432 H -0.18 0.21 0.12 -0.55 8.28 7.88 1z75A1 THR 432 HA -0.19 0.27 0.92 -0.75 4.39 4.63 1z75A1 THR 432 HB -0.09 0.20 -0.17 -0.04 4.32 4.22 1z75A1 THR 432 HG23 -0.28 -0.04 -0.08 -0.04 1.22 0.78 1z75A1 SER 433 H -0.24 0.31 0.15 -0.55 8.46 8.13 1z75A1 SER 433 HA -0.04 0.09 0.37 -0.75 4.49 4.16 1z75A1 SER 433 HB2 -0.60 0.02 0.05 -0.04 3.95 3.38 1z75A1 SER 433 HB3 -1.35 0.12 -0.01 -0.04 3.93 2.65 1z75A1 GLU 434 H -0.07 0.02 -0.45 -0.55 8.60 7.56 1z75A1 GLU 434 HA 0.07 0.15 0.51 -0.75 4.29 4.27 1z75A1 GLU 434 HB2 0.09 0.00 -0.02 -0.04 2.09 2.12 1z75A1 GLU 434 HB3 0.15 0.01 0.04 -0.04 1.99 2.15 1z75A1 GLU 434 HG2 0.13 0.05 0.00 -0.04 2.34 2.48 1z75A1 GLU 434 HG3 0.12 -0.04 0.00 -0.04 2.34 2.38 1z75A1 VAL 435 H -0.25 0.47 -0.35 -0.55 8.24 7.56 1z75A1 VAL 435 HA -0.20 0.07 0.33 -0.75 4.13 3.59 1z75A1 VAL 435 HB -0.29 0.02 0.01 -0.04 2.12 1.82 1z75A1 VAL 435 HG13 -0.23 0.04 0.01 -0.04 0.97 0.75 1z75A1 VAL 435 HG23 -0.69 0.04 -0.13 -0.04 0.95 0.13 1z75A1 TYR 436 H -0.42 0.21 -0.34 -0.55 8.29 7.19 1z75A1 TYR 436 HA -0.29 0.08 0.36 -0.75 4.56 3.96 1z75A1 TYR 436 HB2 -0.84 0.13 0.05 -0.04 3.06 2.36 1z75A1 TYR 436 HB3 -1.19 -0.02 0.01 -0.04 2.98 1.74 1z75A1 TYR 436 HD2 -0.06 0.15 -0.04 -0.04 7.15 7.15 1z75A1 TYR 436 HE2 0.21 0.05 -0.26 -0.04 6.85 6.81 1z75A1 GLY 437 H -0.07 0.13 -0.36 -0.55 8.43 7.58 1z75A1 GLY 437 HA2 0.09 -0.02 0.32 -0.51 4.01 3.89 1z75A1 GLY 437 HA3 -0.35 0.26 0.43 -0.51 4.01 3.85 1z75A1 MET 438 H -0.31 0.72 0.32 -0.55 8.47 8.65 1z75A1 MET 438 HA 0.02 0.11 0.70 -0.75 4.52 4.59 1z75A1 MET 438 HB2 -0.12 -0.01 0.02 -0.04 2.15 2.00 1z75A1 MET 438 HB3 0.01 -0.03 0.16 -0.04 2.03 2.13 1z75A1 MET 438 HG2 0.18 0.05 0.03 -0.04 2.63 2.85 1z75A1 MET 438 HG3 0.09 -0.04 -0.08 -0.04 2.56 2.48 1z75A1 MET 438 HE3 -0.15 -0.00 -0.23 -0.04 2.10 1.68 1z75A1 CYS 439 H -0.16 0.30 -0.71 -0.55 8.50 7.38 1z75A1 CYS 439 HA -0.01 -0.06 0.35 -0.75 4.58 4.10 1z75A1 CYS 439 HB2 -0.18 0.30 0.20 -0.04 2.97 3.25 1z75A1 CYS 439 HB3 -0.49 -0.03 -0.01 -0.04 2.97 2.40 1z75A1 SER 440 H 0.09 0.05 0.18 -0.55 8.46 8.23 1z75A1 SER 440 HA 0.26 0.20 0.54 -0.75 4.49 4.73 1z75A1 SER 440 HB2 0.10 -0.02 0.09 -0.04 3.95 4.07 1z75A1 SER 440 HB3 0.09 0.05 0.10 -0.04 3.93 4.12 1z75A1 ASP 441 H 0.22 -0.02 -0.21 -0.55 8.40 7.84 1z75A1 ASP 441 HA 0.10 0.02 0.36 -0.75 4.63 4.36 1z75A1 ASP 441 HB2 0.29 0.00 -0.15 -0.04 2.71 2.81 1z75A1 ASP 441 HB3 0.15 -0.00 -0.01 -0.04 2.70 2.80 1z75A1 LYS 442 H 0.04 0.07 0.14 -0.55 8.42 8.12 1z75A1 LYS 442 HA -0.34 0.16 0.45 -0.75 4.32 3.83 1z75A1 TYR 443 H 0.13 0.04 -0.15 -0.55 8.29 7.76 1z75A1 TYR 443 HA -0.22 0.29 0.65 -0.75 4.56 4.52 1z75A1 TYR 443 HB2 -0.04 -0.06 0.01 -0.04 3.06 2.93 1z75A1 TYR 443 HB3 -0.07 -0.03 -0.27 -0.04 2.98 2.57 1z75A1 TYR 443 HD2 -0.07 0.03 -0.19 -0.04 7.15 6.88 1z75A1 TYR 443 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 1z75A1 PHE 444 H -0.33 0.95 0.24 -0.55 8.34 8.66 1z75A1 PHE 444 HA -0.22 0.02 0.46 -0.75 4.62 4.12 1z75A1 PHE 444 HB2 -0.43 -0.06 0.09 -0.04 3.15 2.71 1z75A1 PHE 444 HB3 -1.96 -0.00 -0.06 -0.04 3.06 0.99 1z75A1 PHE 444 HD2 0.08 -0.10 -0.17 -0.04 7.28 7.05 1z75A1 PHE 444 HE2 0.12 0.11 -0.05 -0.04 7.38 7.52 1z75A1 PHE 444 HZ -0.09 0.20 0.06 -0.04 7.32 7.45 1z75A1 ASP 445 H 0.05 0.18 0.24 -0.55 8.40 8.32 1z75A1 ASP 445 HA 0.09 0.13 0.97 -0.75 4.63 5.07 1z75A1 ASP 445 HB2 0.13 0.18 0.07 -0.04 2.71 3.05 1z75A1 ASP 445 HB3 0.16 -0.18 0.25 -0.04 2.70 2.89 1z75A1 GLU 446 H 0.17 0.17 0.18 -0.55 8.60 8.58 1z75A1 GLU 446 HA 0.32 0.09 0.24 -0.75 4.29 4.18 1z75A1 GLU 446 HB2 0.12 0.06 0.05 -0.04 2.09 2.28 1z75A1 GLU 446 HB3 0.15 0.04 0.01 -0.04 1.99 2.15 1z75A1 GLU 446 HG2 0.20 0.02 -0.27 -0.04 2.34 2.25 1z75A1 GLU 446 HG3 0.33 -0.02 -0.01 -0.04 2.34 2.59 1z75A1 ASP 447 H 0.02 -0.14 -0.34 -0.55 8.40 7.40 1z75A1 ASP 447 HA -0.15 0.33 0.99 -0.75 4.63 5.05 1z75A1 ASP 447 HB2 -0.37 -0.08 -0.00 -0.04 2.71 2.22 1z75A1 ASP 447 HB3 -0.34 0.08 0.09 -0.04 2.70 2.49 1z75A1 HIS 448 H 0.03 -0.10 -0.03 -0.55 8.41 7.77 1z75A1 HIS 448 HA 0.02 0.32 1.02 -0.75 4.63 5.23 1z75A1 HIS 448 HB2 0.04 -0.09 0.02 -0.04 3.26 3.19 1z75A1 HIS 448 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 1z75A1 HIS 448 HD2 0.04 -0.10 -0.07 -0.04 6.97 6.80 1z75A1 HIS 448 HE1 0.03 0.04 -0.04 -0.04 7.75 7.73 1z75A1 SER 449 H 0.13 0.20 0.21 -0.55 8.46 8.45 1z75A1 SER 449 HA 0.10 0.02 0.54 -0.75 4.49 4.40 1z75A1 SER 449 HB2 0.17 0.14 0.14 -0.04 3.95 4.35 1z75A1 SER 449 HB3 0.10 0.16 0.07 -0.04 3.93 4.21 1z75A1 ASN 450 H 0.04 0.01 0.21 -0.55 8.53 8.24 1z75A1 ASN 450 HA -0.02 0.16 0.61 -0.75 4.76 4.76 1z75A1 ASN 450 HB2 0.00 -0.11 0.12 -0.04 2.88 2.85 1z75A1 ASN 450 HB3 -0.04 0.08 0.02 -0.04 2.79 2.81 1z75A1 ASN 450 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1z75A1 ASN 450 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 1z75A1 LEU 451 H -0.08 0.17 0.14 -0.55 8.37 8.06 1z75A1 LEU 451 HA -0.12 0.21 0.85 -0.75 4.35 4.53 1z75A1 LEU 451 HB2 -0.15 -0.07 0.07 -0.04 1.64 1.45 1z75A1 LEU 451 HB3 -0.19 0.30 0.04 -0.04 1.64 1.75 1z75A1 LEU 451 HG -0.10 -0.03 -0.05 -0.04 1.64 1.42 1z75A1 LEU 451 HD13 -0.17 -0.00 -0.06 -0.04 0.93 0.65 1z75A1 LEU 451 HD23 -0.13 0.01 -0.40 -0.04 0.89 0.33 1z75A1 ILE 452 H -0.21 0.55 0.12 -0.55 8.25 8.16 1z75A1 ILE 452 HA -0.22 0.19 1.01 -0.75 4.18 4.41 1z75A1 ILE 452 HB -0.17 -0.13 -0.17 -0.04 1.89 1.39 1z75A1 ILE 452 HG12 -0.10 0.11 -0.34 -0.04 1.49 1.12 1z75A1 ILE 452 HG13 -0.09 -0.02 -0.57 -0.04 1.21 0.50 1z75A1 ILE 452 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.59 1z75A1 ILE 452 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1z75A1 VAL 453 H -0.37 0.26 0.15 -0.55 8.24 7.73 1z75A1 VAL 453 HA -1.57 0.12 0.92 -0.75 4.13 2.85 1z75A1 VAL 453 HB -1.04 -0.03 0.11 -0.04 2.12 1.13 1z75A1 VAL 453 HG13 -0.54 -0.01 -0.26 -0.04 0.97 0.11 1z75A1 VAL 453 HG23 -0.29 0.05 -0.09 -0.04 0.95 0.58 1z75A1 GLY 454 H -1.80 0.08 0.13 -0.55 8.43 6.30 1z75A1 GLY 454 HA2 -0.08 0.10 0.56 -0.51 4.01 4.08 1z75A1 GLY 454 HA3 0.21 0.04 0.38 -0.51 4.01 4.14 1z75A1 PRO 455 HA -0.01 0.12 0.41 -0.51 4.44 4.45 1z75A1 PRO 455 HB2 0.04 -0.12 0.00 -0.04 2.28 2.16 1z75A1 PRO 455 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1z75A1 PRO 455 HG2 0.04 0.06 0.07 -0.04 2.03 2.15 1z75A1 PRO 455 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1z75A1 PRO 455 HD2 0.12 0.09 0.15 -0.04 3.68 4.00 1z75A1 PRO 455 HD3 0.05 0.14 0.23 -0.04 3.65 4.04 1z75A1 VAL 456 H 0.01 0.15 0.13 -0.55 8.24 7.98 1z75A1 VAL 456 HA 0.05 0.18 0.35 -0.75 4.13 3.96 1z75A1 VAL 456 HB -0.01 0.03 0.08 -0.04 2.12 2.18 1z75A1 VAL 456 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 1z75A1 VAL 456 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 1z75A1 ASN 457 H 0.03 0.02 -0.35 -0.55 8.53 7.70 1z75A1 ASN 457 HA 0.02 0.14 0.45 -0.75 4.76 4.61 1z75A1 ASN 457 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 1z75A1 ASN 457 HB3 0.01 -0.02 0.05 -0.04 2.79 2.80 1z75A1 ASN 457 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1z75A1 ASN 457 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1z75A1 LYS 458 H 0.11 0.40 -0.81 -0.55 8.42 7.57 1z75A1 LYS 458 HA 0.03 0.16 0.78 -0.75 4.32 4.54 1z75A1 LYS 458 HB2 0.39 0.11 0.13 -0.04 1.87 2.46 1z75A1 LYS 458 HB3 0.10 0.05 0.15 -0.04 1.79 2.04 1z75A1 LYS 458 HG2 0.12 -0.09 -0.15 -0.04 1.46 1.29 1z75A1 LYS 458 HG3 0.22 -0.02 0.05 -0.04 1.46 1.67 1z75A1 LYS 458 HD2 0.04 0.05 0.08 -0.04 1.69 1.82 1z75A1 LYS 458 HD3 0.04 0.12 0.02 -0.04 1.68 1.82 1z75A1 LYS 458 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 1z75A1 LYS 458 HE3 0.09 -0.02 0.03 -0.04 2.99 3.04 1z75A1 PRO 459 HA 0.04 0.08 0.40 -0.51 4.44 4.45 1z75A1 PRO 459 HB2 0.01 0.06 0.05 -0.04 2.28 2.37 1z75A1 PRO 459 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1z75A1 PRO 459 HG2 -0.02 -0.03 -0.04 -0.04 2.03 1.90 1z75A1 PRO 459 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 1z75A1 PRO 459 HD2 -0.00 0.13 0.11 -0.04 3.68 3.88 1z75A1 PRO 459 HD3 0.01 0.19 -0.30 -0.04 3.65 3.51 1z75A1 ARG 460 H -0.15 0.16 -0.61 -0.55 8.46 7.31 1z75A1 ARG 460 HA -0.02 0.02 0.36 -0.75 4.34 3.95 1z75A1 ARG 460 HB2 -0.21 -0.05 0.07 -0.04 1.90 1.66 1z75A1 ARG 460 HB3 -0.34 0.04 0.05 -0.04 1.80 1.51 1z75A1 ARG 460 HG2 -0.90 0.35 0.05 -0.04 1.67 1.12 1z75A1 ARG 460 HG3 -1.47 -0.02 -0.36 -0.04 1.67 -0.21 1z75A1 ARG 460 HD2 -0.14 -0.13 0.06 -0.04 3.22 2.97 1z75A1 ARG 460 HD3 -0.28 -0.05 0.03 -0.04 3.22 2.89 1z75A1 TRP 461 H -0.05 0.48 -0.25 -0.55 7.97 7.60 1z75A1 TRP 461 HA -0.03 0.04 0.51 -0.75 4.62 4.39 1z75A1 TRP 461 HB2 -0.03 0.19 0.03 -0.04 3.23 3.37 1z75A1 TRP 461 HB3 -0.05 -0.07 0.11 -0.04 3.23 3.18 1z75A1 TRP 461 HD1 -0.01 0.27 0.10 -0.04 7.22 7.53 1z75A1 TRP 461 HE1 -0.00 0.08 0.08 -0.04 10.20 10.31 1z75A1 TRP 461 HE3 -0.04 -0.10 0.04 -0.04 7.59 7.45 1z75A1 TRP 461 HZ2 -0.00 0.04 -0.17 -0.04 7.44 7.27 1z75A1 TRP 461 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1z75A1 TRP 461 HH2 -0.00 -0.00 -0.23 -0.04 7.19 6.91 1z75A1 ILE 462 H 0.06 0.52 -0.42 -0.55 8.25 7.85 1z75A1 ILE 462 HA 0.02 0.04 0.32 -0.75 4.18 3.81 1z75A1 ILE 462 HB 0.02 0.10 0.13 -0.04 1.89 2.10 1z75A1 ILE 462 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 1z75A1 ILE 462 HG13 -0.05 -0.03 0.07 -0.04 1.21 1.17 1z75A1 ILE 462 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 1z75A1 ILE 462 HD13 -0.07 0.00 -0.00 -0.04 0.88 0.77 1z75A1 TYR 463 H -0.12 0.25 -0.26 -0.55 8.29 7.61 1z75A1 TYR 463 HA -0.17 0.10 0.43 -0.75 4.56 4.17 1z75A1 TYR 463 HB2 -1.23 0.01 0.06 -0.04 3.06 1.86 1z75A1 TYR 463 HB3 -0.94 0.02 0.11 -0.04 2.98 2.14 1z75A1 TYR 463 HD2 -0.20 0.01 -0.04 -0.04 7.15 6.88 1z75A1 TYR 463 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.67 1z75A1 SER 464 H 0.01 0.15 -0.12 -0.55 8.46 7.96 1z75A1 SER 464 HA -0.23 -0.06 0.17 -0.75 4.49 3.62 1z75A1 SER 464 HB2 0.29 -0.04 0.06 -0.04 3.95 4.22 1z75A1 SER 464 HB3 0.26 0.09 0.12 -0.04 3.93 4.36 1z75A1 VAL 465 H 0.00 0.60 -0.15 -0.55 8.24 8.15 1z75A1 VAL 465 HA -0.09 0.04 0.41 -0.75 4.13 3.74 1z75A1 VAL 465 HB -0.03 0.05 0.02 -0.04 2.12 2.12 1z75A1 VAL 465 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 1z75A1 VAL 465 HG23 -0.04 0.04 -0.03 -0.04 0.95 0.88 1z75A1 SER 466 H -0.06 0.47 -0.25 -0.55 8.46 8.08 1z75A1 SER 466 HA 0.01 0.01 0.44 -0.75 4.49 4.20 1z75A1 SER 466 HB2 0.02 0.09 0.20 -0.04 3.95 4.22 1z75A1 SER 466 HB3 0.24 -0.06 -0.01 -0.04 3.93 4.06 1z75A1 LYS 467 H -0.23 0.64 -0.11 -0.55 8.42 8.18 1z75A1 LYS 467 HA -0.04 0.08 0.41 -0.75 4.32 4.02 1z75A1 LYS 467 HB2 -0.37 0.08 0.08 -0.04 1.87 1.62 1z75A1 LYS 467 HB3 -0.23 -0.08 0.02 -0.04 1.79 1.46 1z75A1 LYS 467 HG2 -0.73 0.15 0.03 -0.04 1.46 0.86 1z75A1 LYS 467 HG3 -1.22 -0.14 -0.10 -0.04 1.46 -0.03 1z75A1 LYS 467 HD2 -0.07 0.04 -0.06 -0.04 1.69 1.56 1z75A1 LYS 467 HD3 -0.10 -0.05 -0.06 -0.04 1.68 1.44 1z75A1 LYS 467 HE2 -0.16 -0.09 -0.12 -0.04 2.99 2.59 1z75A1 LYS 467 HE3 -0.09 -0.09 0.03 -0.04 2.99 2.80 1z75A1 GLN 468 H -0.12 0.49 -0.22 -0.55 8.47 8.07 1z75A1 GLN 468 HA -0.12 -0.01 0.42 -0.75 4.36 3.90 1z75A1 GLN 468 HB2 -0.15 0.07 0.10 -0.04 2.15 2.13 1z75A1 GLN 468 HB3 -0.10 0.08 0.12 -0.04 2.02 2.08 1z75A1 GLN 468 HG2 -0.12 -0.05 -0.07 -0.04 2.40 2.12 1z75A1 GLN 468 HG3 -0.16 -0.02 0.00 -0.04 2.39 2.17 1z75A1 GLN 468 HE21 -0.14 -0.02 -0.07 -0.04 6.97 6.70 1z75A1 GLN 468 HE22 -0.15 0.02 -0.07 -0.04 7.69 7.44 1z75A1 LEU 469 H 0.00 0.62 -0.12 -0.55 8.37 8.32 1z75A1 LEU 469 HA -0.00 0.01 0.41 -0.75 4.35 4.01 1z75A1 LEU 469 HB2 0.01 0.16 0.19 -0.04 1.64 1.96 1z75A1 LEU 469 HB3 0.36 0.03 0.03 -0.04 1.64 2.02 1z75A1 LEU 469 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 1z75A1 LEU 469 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 1z75A1 LEU 469 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1z75A1 LEU 470 H 0.13 0.51 -0.19 -0.55 8.37 8.28 1z75A1 LEU 470 HA -0.13 -0.01 0.41 -0.75 4.35 3.87 1z75A1 LEU 470 HB2 -0.01 0.12 0.18 -0.04 1.64 1.88 1z75A1 LEU 470 HB3 -0.27 -0.01 -0.04 -0.04 1.64 1.28 1z75A1 LEU 470 HG -0.34 -0.01 0.07 -0.04 1.64 1.32 1z75A1 LEU 470 HD13 -0.11 0.02 0.07 -0.04 0.93 0.87 1z75A1 LEU 470 HD23 -0.59 -0.01 0.02 -0.04 0.89 0.26 1z75A1 ASP 471 H -0.06 0.46 -0.21 -0.55 8.40 8.05 1z75A1 ASP 471 HA -0.10 0.01 0.39 -0.75 4.63 4.18 1z75A1 ASP 471 HB2 -0.08 0.17 0.19 -0.04 2.71 2.96 1z75A1 ASP 471 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.59 1z75A1 ARG 472 H -0.05 0.50 -0.16 -0.55 8.46 8.19 1z75A1 ARG 472 HA 0.01 0.02 0.46 -0.75 4.34 4.07 1z75A1 ARG 472 HB2 -0.03 0.14 0.16 -0.04 1.90 2.13 1z75A1 ARG 472 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 1z75A1 ARG 472 HG2 -0.14 -0.04 0.02 -0.04 1.67 1.47 1z75A1 ARG 472 HG3 -0.09 0.25 0.08 -0.04 1.67 1.87 1z75A1 ARG 472 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1z75A1 ARG 472 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 1z75A1 VAL 473 H -0.05 0.54 -0.11 -0.55 8.24 8.07 1z75A1 VAL 473 HA -0.10 0.02 0.49 -0.75 4.13 3.79 1z75A1 VAL 473 HB -0.10 0.10 0.15 -0.04 2.12 2.22 1z75A1 VAL 473 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 1z75A1 VAL 473 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 1z75A1 ILE 474 H -0.16 0.59 -0.13 -0.55 8.25 8.00 1z75A1 ILE 474 HA -0.12 0.02 0.43 -0.75 4.18 3.76 1z75A1 ILE 474 HB -0.34 0.14 0.17 -0.04 1.89 1.83 1z75A1 ILE 474 HG12 -0.35 -0.02 -0.00 -0.04 1.49 1.07 1z75A1 ILE 474 HG13 -0.36 0.03 0.05 -0.04 1.21 0.88 1z75A1 ILE 474 HG23 -0.86 -0.01 -0.19 -0.04 0.93 -0.17 1z75A1 ILE 474 HD13 -0.75 -0.02 -0.10 -0.04 0.88 -0.03 1z75A1 TRP 475 H -0.02 0.61 -0.09 -0.55 7.97 7.92 1z75A1 TRP 475 HA -0.24 0.03 0.36 -0.75 4.62 4.01 1z75A1 TRP 475 HB2 -0.11 0.06 0.12 -0.04 3.23 3.26 1z75A1 TRP 475 HB3 -0.10 0.09 0.17 -0.04 3.23 3.35 1z75A1 TRP 475 HD1 -0.03 0.00 -0.21 -0.04 7.22 6.95 1z75A1 TRP 475 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.13 1z75A1 TRP 475 HE3 0.22 -0.02 -0.03 -0.04 7.59 7.72 1z75A1 TRP 475 HZ2 0.04 -0.03 0.01 -0.04 7.44 7.42 1z75A1 TRP 475 HZ3 0.16 0.11 0.03 -0.04 7.13 7.38 1z75A1 TRP 475 HH2 0.05 -0.01 0.03 -0.04 7.19 7.22 1z75A1 ALA 476 H 0.03 0.48 -0.35 -0.55 8.40 8.02 1z75A1 ALA 476 HA 0.01 0.00 0.45 -0.75 4.34 4.05 1z75A1 ALA 476 HB3 -0.12 0.02 0.12 -0.04 1.41 1.39 1z75A1 TYR 477 H -0.10 0.57 -0.07 -0.55 8.29 8.14 1z75A1 TYR 477 HA -0.07 -0.00 0.45 -0.75 4.56 4.19 1z75A1 TYR 477 HB2 -0.15 0.12 0.18 -0.04 3.06 3.17 1z75A1 TYR 477 HB3 -0.09 -0.02 -0.02 -0.04 2.98 2.81 1z75A1 TYR 477 HD2 -0.11 0.01 -0.04 -0.04 7.15 6.97 1z75A1 TYR 477 HE2 -0.09 -0.03 -0.05 -0.04 6.85 6.64 1z75A1 GLY 478 H -0.08 0.61 -0.24 -0.55 8.43 8.17 1z75A1 GLY 478 HA2 0.08 0.06 0.50 -0.51 4.01 4.14 1z75A1 GLY 478 HA3 0.14 0.06 0.31 -0.51 4.01 4.02 1z75A1 GLU 479 H -0.18 0.44 -0.12 -0.55 8.60 8.20 1z75A1 GLU 479 HA -0.14 0.05 0.52 -0.75 4.29 3.97 1z75A1 GLU 479 HB2 -0.27 0.20 0.19 -0.04 2.09 2.17 1z75A1 GLU 479 HB3 -0.05 -0.00 0.09 -0.04 1.99 1.98 1z75A1 GLU 479 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.28 1z75A1 GLU 479 HG3 -0.11 -0.01 0.06 -0.04 2.34 2.24 1z75A1 LYS 480 H -0.04 0.61 0.01 -0.55 8.42 8.44 1z75A1 LYS 480 HA -0.02 0.19 0.98 -0.75 4.32 4.72 1z75A1 LYS 480 HB2 -0.04 0.04 0.04 -0.04 1.87 1.87 1z75A1 LYS 480 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.77 1z75A1 LYS 480 HG2 -0.04 0.06 0.03 -0.04 1.46 1.47 1z75A1 LYS 480 HG3 -0.05 -0.07 0.00 -0.04 1.46 1.30 1z75A1 LYS 480 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1z75A1 LYS 480 HD3 -0.01 0.12 -0.22 -0.04 1.68 1.52 1z75A1 LYS 480 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1z75A1 LYS 480 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1z75A1 GLU 481 H 0.03 0.53 0.01 -0.55 8.60 8.62 1z75A1 GLU 481 HA 0.02 0.19 0.96 -0.75 4.29 4.70 1z75A1 GLU 481 HB2 0.19 0.01 0.12 -0.04 2.09 2.36 1z75A1 GLU 481 HB3 0.05 0.01 0.18 -0.04 1.99 2.19 1z75A1 GLU 481 HG2 0.04 0.15 -0.14 -0.04 2.34 2.35 1z75A1 GLU 481 HG3 0.08 -0.11 -0.39 -0.04 2.34 1.88 1z75A1 GLY 482 H -0.00 0.17 -0.10 -0.55 8.43 7.94 1z75A1 GLY 482 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 1z75A1 GLY 482 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1z75A1 LEU 483 H 0.04 0.21 -0.22 -0.55 8.37 7.86 1z75A1 LEU 483 HA 0.01 0.14 0.46 -0.75 4.35 4.21 1z75A1 LEU 483 HB2 0.00 -0.01 -0.13 -0.04 1.64 1.46 1z75A1 LEU 483 HB3 0.09 -0.11 -0.33 -0.04 1.64 1.24 1z75A1 LEU 483 HG 0.14 0.01 -0.45 -0.04 1.64 1.30 1z75A1 LEU 483 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1z75A1 LEU 483 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 1z75A1 GLN 484 H 0.04 0.28 0.18 -0.55 8.47 8.42 1z75A1 GLN 484 HA -0.02 0.07 0.76 -0.75 4.36 4.41 1z75A1 GLN 484 HB2 -0.01 0.09 0.07 -0.04 2.15 2.25 1z75A1 GLN 484 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1z75A1 GLN 484 HG2 -0.04 -0.03 -0.09 -0.04 2.40 2.20 1z75A1 GLN 484 HG3 -0.06 -0.02 0.06 -0.04 2.39 2.33 1z75A1 GLN 484 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1z75A1 GLN 484 HE22 -0.04 -0.04 -0.00 -0.04 7.69 7.56 1z75A1 PHE 485 H -0.25 0.15 0.27 -0.55 8.34 7.96 1z75A1 PHE 485 HA 0.03 0.26 0.89 -0.75 4.62 5.05 1z75A1 PHE 485 HB2 0.04 -0.02 0.07 -0.04 3.15 3.20 1z75A1 PHE 485 HB3 -0.01 0.04 -0.41 -0.04 3.06 2.64 1z75A1 PHE 485 HD2 0.00 0.06 -0.30 -0.04 7.28 7.00 1z75A1 PHE 485 HE2 -0.07 0.01 -0.12 -0.04 7.38 7.16 1z75A1 PHE 485 HZ -0.31 0.04 -0.04 -0.04 7.32 6.96 1z75A1 THR 486 H 0.33 0.48 0.33 -0.55 8.28 8.87 1z75A1 THR 486 HA 0.08 0.26 0.69 -0.75 4.39 4.68 1z75A1 THR 486 HB 0.13 -0.11 0.02 -0.04 4.32 4.32 1z75A1 THR 486 HG23 0.10 0.01 -0.10 -0.04 1.22 1.18 1z75A1 LEU 487 H 0.33 0.66 0.34 -0.55 8.37 9.15 1z75A1 LEU 487 HA 0.28 0.29 1.01 -0.75 4.35 5.18 1z75A1 LEU 487 HB2 0.23 -0.12 0.15 -0.04 1.64 1.86 1z75A1 LEU 487 HB3 0.15 -0.04 0.06 -0.04 1.64 1.77 1z75A1 LEU 487 HG 0.46 0.09 -0.05 -0.04 1.64 2.11 1z75A1 LEU 487 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.99 1z75A1 LEU 487 HD23 0.15 0.00 -0.14 -0.04 0.89 0.86 1z75A1 PHE 488 H 0.03 0.62 0.33 -0.55 8.34 8.76 1z75A1 PHE 488 HA 0.09 0.24 0.89 -0.75 4.62 5.08 1z75A1 PHE 488 HB2 0.07 -0.00 -0.02 -0.04 3.15 3.15 1z75A1 PHE 488 HB3 0.06 0.06 -0.22 -0.04 3.06 2.92 1z75A1 PHE 488 HD2 -0.01 0.01 -0.32 -0.04 7.28 6.93 1z75A1 PHE 488 HE2 -0.28 0.03 -0.21 -0.04 7.38 6.88 1z75A1 PHE 488 HZ -0.11 -0.02 -0.11 -0.04 7.32 7.04 1z75A1 ARG 489 H 0.24 0.57 0.10 -0.55 8.46 8.81 1z75A1 ARG 489 HA -0.19 0.30 0.65 -0.75 4.34 4.35 1z75A1 ARG 489 HB2 0.31 -0.07 -0.08 -0.04 1.90 2.03 1z75A1 ARG 489 HB3 0.10 -0.06 -0.29 -0.04 1.80 1.51 1z75A1 ARG 489 HG2 -0.10 -0.07 -0.41 -0.04 1.67 1.05 1z75A1 ARG 489 HG3 0.02 0.00 -0.66 -0.04 1.67 0.99 1z75A1 ARG 489 HD2 0.17 -0.04 -0.26 -0.04 3.22 3.05 1z75A1 ARG 489 HD3 -0.08 -0.00 -0.25 -0.04 3.22 2.85 1z75A1 PRO 490 HA 0.16 0.28 0.66 -0.51 4.44 5.03 1z75A1 PRO 490 HB2 -0.93 -0.06 -0.01 -0.04 2.28 1.23 1z75A1 PRO 490 HB3 -2.38 0.04 0.05 -0.04 2.02 -0.30 1z75A1 PRO 490 HG2 -0.55 0.02 0.05 -0.04 2.03 1.51 1z75A1 PRO 490 HG3 -0.50 0.09 -0.04 -0.04 2.03 1.54 1z75A1 PRO 490 HD2 -0.33 -0.00 0.20 -0.04 3.68 3.51 1z75A1 PRO 490 HD3 -0.50 0.36 0.04 -0.04 3.65 3.51 1z75A1 PHE 491 H 0.56 0.47 0.17 -0.55 8.34 8.99 1z75A1 PHE 491 HA 0.05 0.10 0.91 -0.75 4.62 4.93 1z75A1 PHE 491 HB2 0.21 -0.08 0.10 -0.04 3.15 3.35 1z75A1 PHE 491 HB3 0.08 0.09 0.00 -0.04 3.06 3.19 1z75A1 PHE 491 HD2 0.12 0.10 -0.25 -0.04 7.28 7.21 1z75A1 PHE 491 HE2 0.23 0.01 -0.26 -0.04 7.38 7.32 1z75A1 PHE 491 HZ 0.38 0.01 -0.13 -0.04 7.32 7.55 1z75A1 ASN 492 H -0.01 0.14 0.08 -0.55 8.53 8.20 1z75A1 ASN 492 HA 0.09 -0.05 0.45 -0.75 4.76 4.50 1z75A1 ASN 492 HB2 -0.17 0.47 0.20 -0.04 2.88 3.34 1z75A1 ASN 492 HB3 0.12 -0.09 0.25 -0.04 2.79 3.04 1z75A1 ASN 492 HD21 -0.18 -0.04 0.07 -0.04 7.03 6.84 1z75A1 ASN 492 HD22 -0.35 0.31 0.09 -0.04 7.74 7.75 1z75A1 TRP 493 H 0.33 0.14 -0.00 -0.55 7.97 7.89 1z75A1 TRP 493 HA 0.21 0.27 0.62 -0.75 4.62 4.96 1z75A1 TRP 493 HB2 0.31 0.20 0.09 -0.04 3.23 3.79 1z75A1 TRP 493 HB3 0.45 -0.04 -0.06 -0.04 3.23 3.53 1z75A1 TRP 493 HD1 0.20 0.09 -0.27 -0.04 7.22 7.21 1z75A1 TRP 493 HE1 0.18 0.45 0.09 -0.04 10.20 10.88 1z75A1 TRP 493 HE3 0.17 -0.04 -0.12 -0.04 7.59 7.56 1z75A1 TRP 493 HZ2 0.04 0.04 -0.07 -0.04 7.44 7.42 1z75A1 TRP 493 HZ3 -0.01 0.03 -0.13 -0.04 7.13 6.98 1z75A1 TRP 493 HH2 -0.19 0.07 -0.14 -0.04 7.19 6.89 1z75A1 MET 494 H 0.31 0.46 0.41 -0.55 8.47 9.10 1z75A1 MET 494 HA 0.06 0.06 0.67 -0.75 4.52 4.56 1z75A1 MET 494 HB2 0.10 0.02 0.07 -0.04 2.15 2.30 1z75A1 MET 494 HB3 0.18 0.04 -0.21 -0.04 2.03 2.00 1z75A1 MET 494 HG2 0.23 0.11 -0.11 -0.04 2.63 2.82 1z75A1 MET 494 HG3 0.14 -0.04 -0.19 -0.04 2.56 2.42 1z75A1 MET 494 HE3 0.02 -0.00 -0.22 -0.04 2.10 1.86 1z75A1 GLY 495 H 0.13 0.39 0.21 -0.55 8.43 8.61 1z75A1 GLY 495 HA2 0.11 0.04 0.31 -0.51 4.01 3.96 1z75A1 GLY 495 HA3 0.12 0.03 0.62 -0.51 4.01 4.26 1z75A1 PRO 496 HA -0.30 0.07 0.49 -0.51 4.44 4.19 1z75A1 PRO 496 HB2 -0.37 0.04 -0.01 -0.04 2.28 1.90 1z75A1 PRO 496 HB3 -1.95 0.08 0.08 -0.04 2.02 0.19 1z75A1 PRO 496 HG2 -0.07 0.07 0.05 -0.04 2.03 2.04 1z75A1 PRO 496 HG3 -0.05 0.11 0.03 -0.04 2.03 2.08 1z75A1 PRO 496 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 1z75A1 PRO 496 HD3 0.03 0.06 0.13 -0.04 3.65 3.84 1z75A1 ARG 497 H -0.18 0.15 0.13 -0.55 8.46 8.01 1z75A1 ARG 497 HA 0.19 0.07 0.31 -0.75 4.34 4.16 1z75A1 ARG 497 HB2 0.17 0.14 0.04 -0.04 1.90 2.21 1z75A1 ARG 497 HB3 0.12 -0.01 0.08 -0.04 1.80 1.94 1z75A1 ARG 497 HG2 0.08 0.05 -0.04 -0.04 1.67 1.72 1z75A1 ARG 497 HG3 -0.41 -0.12 -0.40 -0.04 1.67 0.70 1z75A1 ARG 497 HD2 -0.27 -0.01 -0.11 -0.04 3.22 2.78 1z75A1 ARG 497 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.18 1z75A1 LEU 498 H 0.16 0.08 -0.02 -0.55 8.37 8.05 1z75A1 LEU 498 HA -0.27 -0.06 0.38 -0.75 4.35 3.65 1z75A1 LEU 498 HB2 0.17 0.02 0.07 -0.04 1.64 1.86 1z75A1 LEU 498 HB3 -0.02 0.05 0.03 -0.04 1.64 1.66 1z75A1 LEU 498 HG 0.12 0.15 0.09 -0.04 1.64 1.95 1z75A1 LEU 498 HD13 0.19 -0.01 0.00 -0.04 0.93 1.07 1z75A1 LEU 498 HD23 -0.31 -0.06 0.05 -0.04 0.89 0.54 1z75A1 ASP 499 H -0.08 -0.03 0.18 -0.55 8.40 7.92 1z75A1 ASP 499 HA 0.09 0.05 0.46 -0.75 4.63 4.48 1z75A1 ASP 499 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1z75A1 ASP 499 HB3 0.06 0.05 0.15 -0.04 2.70 2.92 1z75A1 ASN 500 H 0.05 0.06 0.19 -0.55 8.53 8.28 1z75A1 ASN 500 HA 0.05 0.19 0.56 -0.75 4.76 4.81 1z75A1 ASN 500 HB2 0.04 -0.07 0.12 -0.04 2.88 2.93 1z75A1 ASN 500 HB3 0.03 -0.05 0.05 -0.04 2.79 2.79 1z75A1 ASN 500 HD21 0.03 0.07 0.01 -0.04 7.03 7.09 1z75A1 ASN 500 HD22 0.04 -0.06 0.04 -0.04 7.74 7.72 1z75A1 LEU 501 H 0.04 0.20 0.14 -0.55 8.37 8.21 1z75A1 LEU 501 HA -0.01 0.08 0.33 -0.75 4.35 4.00 1z75A1 LEU 501 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 1z75A1 LEU 501 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.60 1z75A1 LEU 501 HG -0.03 -0.04 0.03 -0.04 1.64 1.55 1z75A1 LEU 501 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1z75A1 LEU 501 HD23 -0.02 0.02 0.01 -0.04 0.89 0.85 1z75A1 ASN 502 H 0.01 0.02 -0.38 -0.55 8.53 7.63 1z75A1 ASN 502 HA -0.02 0.24 0.96 -0.75 4.76 5.18 1z75A1 ASN 502 HB2 0.00 0.00 -0.01 -0.04 2.88 2.84 1z75A1 ASN 502 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 1z75A1 ASN 502 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1z75A1 ASN 502 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1z75A1 ALA 503 H 0.02 0.53 -0.18 -0.55 8.40 8.23 1z75A1 ALA 503 HA 0.03 0.07 0.61 -0.75 4.34 4.29 1z75A1 ALA 503 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 1z75A1 ALA 504 H 0.04 0.12 0.11 -0.55 8.40 8.12 1z75A1 ALA 504 HA 0.02 0.19 0.67 -0.75 4.34 4.47 1z75A1 ALA 504 HB3 0.04 -0.03 0.02 -0.04 1.41 1.40 1z75A1 ARG 505 H 0.04 0.43 -0.42 -0.55 8.46 7.96 1z75A1 ARG 505 HA 0.05 0.28 1.01 -0.75 4.34 4.93 1z75A1 ARG 505 HB2 0.08 -0.13 0.03 -0.04 1.90 1.85 1z75A1 ARG 505 HB3 0.09 0.12 0.01 -0.04 1.80 1.97 1z75A1 ARG 505 HG2 0.07 -0.20 -0.38 -0.04 1.67 1.12 1z75A1 ARG 505 HG3 0.09 0.02 -0.15 -0.04 1.67 1.59 1z75A1 ARG 505 HD2 0.09 0.24 -0.04 -0.04 3.22 3.47 1z75A1 ARG 505 HD3 0.06 0.19 0.00 -0.04 3.22 3.43 1z75A1 ILE 506 H 0.02 0.72 0.28 -0.55 8.25 8.72 1z75A1 ILE 506 HA -0.00 0.01 0.50 -0.75 4.18 3.93 1z75A1 ILE 506 HB -0.05 0.09 0.16 -0.04 1.89 2.04 1z75A1 ILE 506 HG12 -0.01 -0.10 -0.08 -0.04 1.49 1.27 1z75A1 ILE 506 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.99 1z75A1 ILE 506 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1z75A1 ILE 506 HD13 -0.12 0.03 -0.06 -0.04 0.88 0.68 1z75A1 GLY 507 H -0.02 0.14 0.06 -0.55 8.43 8.07 1z75A1 GLY 507 HA2 0.11 0.04 0.26 -0.51 4.01 3.91 1z75A1 GLY 507 HA3 0.31 0.03 0.76 -0.51 4.01 4.60 1z75A1 SER 508 H 0.04 0.12 0.09 -0.55 8.46 8.16 1z75A1 SER 508 HA -0.05 0.19 0.59 -0.75 4.49 4.47 1z75A1 SER 508 HB2 -0.41 0.12 0.03 -0.04 3.95 3.64 1z75A1 SER 508 HB3 -1.74 0.01 0.03 -0.04 3.93 2.20 1z75A1 SER 509 H 0.04 0.82 0.29 -0.55 8.46 9.07 1z75A1 SER 509 HA 0.02 -0.01 0.52 -0.75 4.49 4.27 1z75A1 SER 509 HB2 0.14 -0.05 0.15 -0.04 3.95 4.16 1z75A1 SER 509 HB3 0.14 0.11 0.14 -0.04 3.93 4.28 1z75A1 ARG 510 H -0.01 0.17 0.32 -0.55 8.46 8.39 1z75A1 ARG 510 HA -0.02 0.15 0.54 -0.75 4.34 4.25 1z75A1 ARG 510 HB2 -0.04 -0.01 0.28 -0.04 1.90 2.09 1z75A1 ARG 510 HB3 -0.05 -0.02 0.08 -0.04 1.80 1.77 1z75A1 ARG 510 HG2 -0.08 0.10 0.19 -0.04 1.67 1.84 1z75A1 ARG 510 HG3 -0.05 0.01 0.14 -0.04 1.67 1.73 1z75A1 ARG 510 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.01 1z75A1 ARG 510 HD3 -0.04 0.04 0.11 -0.04 3.22 3.29 1z75A1 ALA 511 H 0.03 0.08 0.01 -0.55 8.40 7.98 1z75A1 ALA 511 HA 0.01 0.12 0.44 -0.75 4.34 4.16 1z75A1 ALA 511 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1z75A1 ILE 512 H 0.11 0.08 -0.22 -0.55 8.25 7.68 1z75A1 ILE 512 HA -0.00 0.12 0.48 -0.75 4.18 4.03 1z75A1 ILE 512 HB -0.03 0.04 0.04 -0.04 1.89 1.90 1z75A1 ILE 512 HG12 0.11 0.00 -0.02 -0.04 1.49 1.54 1z75A1 ILE 512 HG13 0.04 0.11 -0.03 -0.04 1.21 1.28 1z75A1 ILE 512 HG23 0.25 -0.01 -0.03 -0.04 0.93 1.10 1z75A1 ILE 512 HD13 -0.01 -0.00 -0.24 -0.04 0.88 0.59 1z75A1 THR 513 H -0.01 0.33 -0.30 -0.55 8.28 7.76 1z75A1 THR 513 HA -0.10 0.07 0.42 -0.75 4.39 4.04 1z75A1 THR 513 HB 0.06 0.01 0.07 -0.04 4.32 4.42 1z75A1 THR 513 HG23 -0.02 0.15 0.04 -0.04 1.22 1.35 1z75A1 GLN 514 H -0.03 0.44 -0.21 -0.55 8.47 8.12 1z75A1 GLN 514 HA -0.05 0.04 0.46 -0.75 4.36 4.05 1z75A1 GLN 514 HB2 -0.03 0.01 0.15 -0.04 2.15 2.24 1z75A1 GLN 514 HB3 -0.03 0.09 0.21 -0.04 2.02 2.26 1z75A1 GLN 514 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 1z75A1 GLN 514 HG3 -0.03 0.02 -0.18 -0.04 2.39 2.15 1z75A1 GLN 514 HE21 -0.04 0.03 0.00 -0.04 6.97 6.93 1z75A1 GLN 514 HE22 -0.05 -0.03 0.03 -0.04 7.69 7.60 1z75A1 LEU 515 H -0.06 0.44 -0.12 -0.55 8.37 8.08 1z75A1 LEU 515 HA -0.07 0.04 0.40 -0.75 4.35 3.96 1z75A1 LEU 515 HB2 -0.08 0.07 0.13 -0.04 1.64 1.72 1z75A1 LEU 515 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 1z75A1 LEU 515 HG 0.00 0.20 0.09 -0.04 1.64 1.89 1z75A1 LEU 515 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1z75A1 LEU 515 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1z75A1 ILE 516 H -0.22 0.47 -0.16 -0.55 8.25 7.80 1z75A1 ILE 516 HA -0.40 0.05 0.47 -0.75 4.18 3.55 1z75A1 ILE 516 HB -0.53 0.07 0.15 -0.04 1.89 1.53 1z75A1 ILE 516 HG12 -0.30 -0.00 0.02 -0.04 1.49 1.17 1z75A1 ILE 516 HG13 -0.23 0.04 0.05 -0.04 1.21 1.03 1z75A1 ILE 516 HG23 -1.16 0.00 -0.11 -0.04 0.93 -0.38 1z75A1 ILE 516 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 1z75A1 LEU 517 H -0.25 0.48 -0.23 -0.55 8.37 7.82 1z75A1 LEU 517 HA -0.18 0.01 0.39 -0.75 4.35 3.82 1z75A1 LEU 517 HB2 -0.09 0.13 0.25 -0.04 1.64 1.89 1z75A1 LEU 517 HB3 -0.05 -0.04 0.00 -0.04 1.64 1.51 1z75A1 LEU 517 HG -0.06 0.10 0.09 -0.04 1.64 1.73 1z75A1 LEU 517 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.85 1z75A1 LEU 517 HD23 0.11 -0.01 0.03 -0.04 0.89 0.97 1z75A1 ASN 518 H -0.14 0.42 -0.26 -0.55 8.53 8.00 1z75A1 ASN 518 HA -0.07 -0.05 0.36 -0.75 4.76 4.25 1z75A1 ASN 518 HB2 -0.10 0.12 0.13 -0.04 2.88 2.99 1z75A1 ASN 518 HB3 -0.06 0.13 -0.23 -0.04 2.79 2.59 1z75A1 ASN 518 HD21 -0.02 -0.14 0.00 -0.04 7.03 6.83 1z75A1 ASN 518 HD22 -0.03 -0.08 0.01 -0.04 7.74 7.60 1z75A1 LEU 519 H -0.29 0.38 -0.18 -0.55 8.37 7.74 1z75A1 LEU 519 HA -0.26 0.02 0.37 -0.75 4.35 3.73 1z75A1 LEU 519 HB2 -0.76 0.06 0.16 -0.04 1.64 1.06 1z75A1 LEU 519 HB3 -1.88 0.02 -0.01 -0.04 1.64 -0.28 1z75A1 LEU 519 HG -0.37 0.17 0.07 -0.04 1.64 1.46 1z75A1 LEU 519 HD13 -0.58 -0.04 -0.14 -0.04 0.93 0.13 1z75A1 LEU 519 HD23 -0.34 -0.01 -0.04 -0.04 0.89 0.46 1z75A1 VAL 520 H -0.32 0.53 -0.09 -0.55 8.24 7.81 1z75A1 VAL 520 HA -0.16 0.09 0.46 -0.75 4.13 3.76 1z75A1 VAL 520 HB -0.12 -0.02 0.12 -0.04 2.12 2.06 1z75A1 VAL 520 HG13 0.20 -0.01 -0.12 -0.04 0.97 1.01 1z75A1 VAL 520 HG23 -0.48 -0.01 -0.04 -0.04 0.95 0.39 1z75A1 GLU 521 H -0.04 0.55 -0.12 -0.55 8.60 8.43 1z75A1 GLU 521 HA 0.08 0.14 0.64 -0.75 4.29 4.40 1z75A1 GLU 521 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 1z75A1 GLU 521 HB3 0.02 -0.07 0.08 -0.04 1.99 1.97 1z75A1 GLU 521 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.31 1z75A1 GLU 521 HG3 0.01 0.14 0.08 -0.04 2.34 2.53 1z75A1 GLY 522 H 0.01 0.41 -0.18 -0.55 8.43 8.12 1z75A1 GLY 522 HA2 0.05 0.12 0.24 -0.51 4.01 3.91 1z75A1 GLY 522 HA3 0.04 0.08 0.62 -0.51 4.01 4.24 1z75A1 SER 523 H -0.03 0.17 0.02 -0.55 8.46 8.07 1z75A1 SER 523 HA -0.06 0.20 0.85 -0.75 4.49 4.73 1z75A1 SER 523 HB2 -0.05 0.00 0.09 -0.04 3.95 3.95 1z75A1 SER 523 HB3 -0.03 -0.00 -0.03 -0.04 3.93 3.83 1z75A1 PRO 524 HA -0.28 0.13 0.47 -0.51 4.44 4.26 1z75A1 PRO 524 HB2 -0.11 -0.09 -0.18 -0.04 2.28 1.87 1z75A1 PRO 524 HB3 -0.18 0.17 -0.15 -0.04 2.02 1.82 1z75A1 PRO 524 HG2 -0.06 -0.08 -0.01 -0.04 2.03 1.84 1z75A1 PRO 524 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.94 1z75A1 PRO 524 HD2 -0.06 0.04 0.19 -0.04 3.68 3.81 1z75A1 PRO 524 HD3 -0.09 0.21 0.15 -0.04 3.65 3.88 1z75A1 ILE 525 H -0.19 0.49 0.18 -0.55 8.25 8.19 1z75A1 ILE 525 HA 0.00 0.11 0.72 -0.75 4.18 4.26 1z75A1 ILE 525 HB -0.04 -0.03 0.11 -0.04 1.89 1.89 1z75A1 ILE 525 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 1z75A1 ILE 525 HG13 0.05 0.08 -0.05 -0.04 1.21 1.25 1z75A1 ILE 525 HG23 0.25 -0.03 -0.21 -0.04 0.93 0.89 1z75A1 ILE 525 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1z75A1 LYS 526 H 0.02 0.20 0.08 -0.55 8.42 8.17 1z75A1 LYS 526 HA 0.05 0.27 0.66 -0.75 4.32 4.55 1z75A1 LYS 526 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1z75A1 LYS 526 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.64 1z75A1 LYS 526 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.36 1z75A1 LYS 526 HG3 -0.01 0.14 -0.07 -0.04 1.46 1.48 1z75A1 LYS 526 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 1z75A1 LYS 526 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.52 1z75A1 LYS 526 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1z75A1 LYS 526 HE3 -0.02 0.09 -0.03 -0.04 2.99 2.99 1z75A1 LEU 527 H 0.07 0.75 0.28 -0.55 8.37 8.92 1z75A1 LEU 527 HA 0.05 0.11 0.77 -0.75 4.35 4.53 1z75A1 LEU 527 HB2 0.04 -0.01 0.02 -0.04 1.64 1.66 1z75A1 LEU 527 HB3 0.02 -0.04 -0.48 -0.04 1.64 1.10 1z75A1 LEU 527 HG 0.21 0.13 -0.19 -0.04 1.64 1.74 1z75A1 LEU 527 HD13 -0.16 0.04 -0.13 -0.04 0.93 0.64 1z75A1 LEU 527 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70 1z75A1 ILE 528 H 0.02 0.25 0.05 -0.55 8.25 8.02 1z75A1 ILE 528 HA 0.01 0.03 0.33 -0.75 4.18 3.80 1z75A1 ILE 528 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 1z75A1 ILE 528 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.42 1z75A1 ILE 528 HG13 0.01 0.04 0.01 -0.04 1.21 1.22 1z75A1 ILE 528 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 1z75A1 ILE 528 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 1z75A1 ASP 529 H 0.01 0.41 0.18 -0.55 8.40 8.46 1z75A1 ASP 529 HA 0.01 0.17 0.43 -0.75 4.63 4.48 1z75A1 ASP 529 HB2 0.01 0.04 -0.09 -0.04 2.71 2.64 1z75A1 ASP 529 HB3 0.01 0.06 0.21 -0.04 2.70 2.94 1z75A1 GLY 530 H 0.01 0.41 -0.51 -0.55 8.43 7.80 1z75A1 GLY 530 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 1z75A1 GLY 530 HA3 0.00 0.21 0.82 -0.51 4.01 4.54 1z75A1 GLY 531 H 0.02 0.62 -0.40 -0.55 8.43 8.11 1z75A1 GLY 531 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1z75A1 GLY 531 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1z75A1 LYS 532 H 0.02 0.17 -0.28 -0.55 8.42 7.78 1z75A1 LYS 532 HA 0.01 0.10 0.68 -0.75 4.32 4.35 1z75A1 GLN 533 H 0.04 -0.03 -0.06 -0.55 8.47 7.88 1z75A1 GLN 533 HA 0.06 0.20 0.51 -0.75 4.36 4.37 1z75A1 GLN 533 HB2 0.06 0.18 0.04 -0.04 2.15 2.38 1z75A1 GLN 533 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1z75A1 GLN 533 HG2 0.05 -0.13 0.01 -0.04 2.40 2.29 1z75A1 GLN 533 HG3 0.04 0.06 0.01 -0.04 2.39 2.46 1z75A1 GLN 533 HE21 0.02 0.08 -0.02 -0.04 6.97 7.01 1z75A1 GLN 533 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 1z75A1 LYS 534 H 0.08 0.56 0.27 -0.55 8.42 8.78 1z75A1 LYS 534 HA 0.09 0.14 0.84 -0.75 4.32 4.64 1z75A1 LYS 534 HB2 0.07 0.01 0.17 -0.04 1.87 2.08 1z75A1 LYS 534 HB3 0.06 -0.02 -0.06 -0.04 1.79 1.73 1z75A1 LYS 534 HG2 0.05 -0.10 -0.20 -0.04 1.46 1.17 1z75A1 LYS 534 HG3 0.05 0.14 0.04 -0.04 1.46 1.65 1z75A1 LYS 534 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1z75A1 LYS 534 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 1z75A1 LYS 534 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.88 1z75A1 LYS 534 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1z75A1 ARG 535 H 0.15 0.82 0.39 -0.55 8.46 9.27 1z75A1 ARG 535 HA -0.03 0.13 0.89 -0.75 4.34 4.57 1z75A1 ARG 535 HB2 -0.07 0.01 -0.05 -0.04 1.90 1.76 1z75A1 ARG 535 HB3 -0.40 -0.00 0.06 -0.04 1.80 1.42 1z75A1 ARG 535 HG2 0.10 0.01 -0.43 -0.04 1.67 1.30 1z75A1 ARG 535 HG3 0.07 -0.10 -0.11 -0.04 1.67 1.49 1z75A1 ARG 535 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.08 1z75A1 ARG 535 HD3 0.03 0.35 -0.12 -0.04 3.22 3.44 1z75A1 CYS 536 H -0.15 0.18 0.22 -0.55 8.50 8.19 1z75A1 CYS 536 HA 0.05 0.46 0.99 -0.75 4.58 5.33 1z75A1 CYS 536 HB2 0.10 0.01 0.12 -0.04 2.97 3.16 1z75A1 CYS 536 HB3 0.07 0.01 -0.09 -0.04 2.97 2.92 1z75A1 PHE 537 H 0.30 0.47 0.33 -0.55 8.34 8.88 1z75A1 PHE 537 HA 0.20 0.27 1.07 -0.75 4.62 5.40 1z75A1 PHE 537 HB2 0.09 -0.04 0.07 -0.04 3.15 3.23 1z75A1 PHE 537 HB3 0.11 -0.01 0.02 -0.04 3.06 3.14 1z75A1 PHE 537 HD2 0.08 0.13 -0.05 -0.04 7.28 7.40 1z75A1 PHE 537 HE2 0.05 0.00 -0.11 -0.04 7.38 7.29 1z75A1 PHE 537 HZ 0.05 -0.02 -0.17 -0.04 7.32 7.14 1z75A1 THR 538 H 0.35 0.73 0.31 -0.55 8.28 9.12 1z75A1 THR 538 HA 0.20 0.11 1.07 -0.75 4.39 5.02 1z75A1 THR 538 HB 0.42 -0.03 0.01 -0.04 4.32 4.68 1z75A1 THR 538 HG23 0.12 0.03 -0.18 -0.04 1.22 1.14 1z75A1 ASP 539 H 0.09 0.15 0.19 -0.55 8.40 8.30 1z75A1 ASP 539 HA 0.08 0.30 0.69 -0.75 4.63 4.93 1z75A1 ASP 539 HB2 0.05 0.10 0.15 -0.04 2.71 2.97 1z75A1 ASP 539 HB3 0.02 -0.13 0.19 -0.04 2.70 2.74 1z75A1 ILE 540 H 0.00 0.72 0.42 -0.55 8.25 8.84 1z75A1 ILE 540 HA -0.42 0.01 0.35 -0.75 4.18 3.37 1z75A1 ILE 540 HB 0.08 -0.00 -0.13 -0.04 1.89 1.80 1z75A1 ILE 540 HG12 -1.39 0.11 -0.12 -0.04 1.49 0.06 1z75A1 ILE 540 HG13 -0.75 0.02 -0.12 -0.04 1.21 0.32 1z75A1 ILE 540 HG23 -0.38 0.05 -0.01 -0.04 0.93 0.55 1z75A1 ILE 540 HD13 -0.44 -0.04 -0.04 -0.04 0.88 0.32 1z75A1 ARG 541 H -0.11 0.07 -0.26 -0.55 8.46 7.61 1z75A1 ARG 541 HA -0.13 0.17 0.44 -0.75 4.34 4.06 1z75A1 ARG 541 HB2 -0.03 -0.08 0.02 -0.04 1.90 1.77 1z75A1 ARG 541 HB3 -0.03 0.10 0.03 -0.04 1.80 1.86 1z75A1 ARG 541 HG2 -0.06 0.07 -0.01 -0.04 1.67 1.64 1z75A1 ARG 541 HG3 -0.05 -0.09 0.04 -0.04 1.67 1.54 1z75A1 ARG 541 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1z75A1 ARG 541 HD3 0.00 0.08 -0.01 -0.04 3.22 3.25 1z75A1 ASP 542 H -0.06 0.22 -0.24 -0.55 8.40 7.78 1z75A1 ASP 542 HA 0.22 0.18 0.58 -0.75 4.63 4.85 1z75A1 ASP 542 HB2 0.11 0.09 0.16 -0.04 2.71 3.04 1z75A1 ASP 542 HB3 0.49 0.06 -0.02 -0.04 2.70 3.20 1z75A1 GLY 543 H -0.37 0.41 -0.05 -0.55 8.43 7.88 1z75A1 GLY 543 HA2 -0.61 0.06 0.28 -0.51 4.01 3.24 1z75A1 GLY 543 HA3 -1.69 0.03 0.21 -0.51 4.01 2.06 1z75A1 ILE 544 H -0.52 0.71 -0.08 -0.55 8.25 7.81 1z75A1 ILE 544 HA -0.29 0.02 0.34 -0.75 4.18 3.50 1z75A1 ILE 544 HB -0.32 0.05 0.07 -0.04 1.89 1.64 1z75A1 ILE 544 HG12 -0.07 0.07 -0.40 -0.04 1.49 1.04 1z75A1 ILE 544 HG13 -0.09 0.01 -0.07 -0.04 1.21 1.02 1z75A1 ILE 544 HG23 -0.13 0.02 -0.17 -0.04 0.93 0.61 1z75A1 ILE 544 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1z75A1 GLU 545 H -0.11 0.22 -0.54 -0.55 8.60 7.62 1z75A1 GLU 545 HA 0.06 0.07 0.38 -0.75 4.29 4.03 1z75A1 GLU 545 HB2 0.08 0.11 0.13 -0.04 2.09 2.36 1z75A1 GLU 545 HB3 0.25 0.10 0.10 -0.04 1.99 2.40 1z75A1 GLU 545 HG2 0.21 -0.03 -0.00 -0.04 2.34 2.48 1z75A1 GLU 545 HG3 0.33 0.02 -0.18 -0.04 2.34 2.47 1z75A1 ALA 546 H -0.32 0.33 -0.30 -0.55 8.40 7.57 1z75A1 ALA 546 HA -0.41 0.10 0.40 -0.75 4.34 3.67 1z75A1 ALA 546 HB3 -1.25 0.02 0.01 -0.04 1.41 0.14 1z75A1 LEU 547 H -0.23 0.51 -0.08 -0.55 8.37 8.02 1z75A1 LEU 547 HA -0.25 0.03 0.28 -0.75 4.35 3.65 1z75A1 LEU 547 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1z75A1 LEU 547 HB3 -0.10 0.07 -0.05 -0.04 1.64 1.52 1z75A1 LEU 547 HG -0.64 -0.05 -0.09 -0.04 1.64 0.82 1z75A1 LEU 547 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1z75A1 LEU 547 HD23 -0.43 0.02 -0.09 -0.04 0.89 0.34 1z75A1 TYR 548 H -0.00 0.66 -0.30 -0.55 8.29 8.10 1z75A1 TYR 548 HA -0.15 0.00 0.34 -0.75 4.56 4.00 1z75A1 TYR 548 HB2 -0.12 -0.02 0.05 -0.04 3.06 2.93 1z75A1 TYR 548 HB3 -0.08 0.12 0.14 -0.04 2.98 3.12 1z75A1 TYR 548 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.94 1z75A1 TYR 548 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.71 1z75A1 ARG 549 H -0.06 0.50 -0.20 -0.55 8.46 8.14 1z75A1 ARG 549 HA -0.30 -0.00 0.43 -0.75 4.34 3.71 1z75A1 ARG 549 HB2 -0.05 0.07 0.11 -0.04 1.90 1.98 1z75A1 ARG 549 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.77 1z75A1 ARG 549 HG2 0.05 -0.07 0.03 -0.04 1.67 1.64 1z75A1 ARG 549 HG3 0.12 0.17 0.09 -0.04 1.67 2.01 1z75A1 ARG 549 HD2 0.15 -0.08 -0.06 -0.04 3.22 3.19 1z75A1 ARG 549 HD3 0.12 0.15 0.02 -0.04 3.22 3.47 1z75A1 ILE 550 H -0.14 0.42 -0.37 -0.55 8.25 7.61 1z75A1 ILE 550 HA -0.06 0.01 0.35 -0.75 4.18 3.72 1z75A1 ILE 550 HB -0.13 0.15 0.07 -0.04 1.89 1.93 1z75A1 ILE 550 HG12 -0.03 -0.03 -0.11 -0.04 1.49 1.28 1z75A1 ILE 550 HG13 -0.11 0.17 -0.09 -0.04 1.21 1.14 1z75A1 ILE 550 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1z75A1 ILE 550 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.58 1z75A1 ILE 551 H -0.17 0.39 -0.24 -0.55 8.25 7.69 1z75A1 ILE 551 HA -0.06 0.02 0.30 -0.75 4.18 3.68 1z75A1 ILE 551 HB -0.26 0.17 0.13 -0.04 1.89 1.89 1z75A1 ILE 551 HG12 -0.08 -0.03 -0.09 -0.04 1.49 1.25 1z75A1 ILE 551 HG13 -0.13 0.16 -0.03 -0.04 1.21 1.17 1z75A1 ILE 551 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 1z75A1 ILE 551 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.55 1z75A1 GLU 552 H -0.31 0.45 -0.14 -0.55 8.60 8.04 1z75A1 GLU 552 HA 0.02 -0.00 0.32 -0.75 4.29 3.87 1z75A1 GLU 552 HB2 -0.19 0.10 0.17 -0.04 2.09 2.12 1z75A1 GLU 552 HB3 -0.07 -0.10 -0.04 -0.04 1.99 1.74 1z75A1 GLU 552 HG2 -0.89 0.10 -0.01 -0.04 2.34 1.50 1z75A1 GLU 552 HG3 -0.41 -0.06 -0.04 -0.04 2.34 1.80 1z75A1 ASN 553 H -0.08 0.55 -0.28 -0.55 8.53 8.17 1z75A1 ASN 553 HA -0.03 -0.01 0.27 -0.75 4.76 4.24 1z75A1 ASN 553 HB2 -0.02 0.29 -0.21 -0.04 2.88 2.90 1z75A1 ASN 553 HB3 -0.01 0.12 -0.02 -0.04 2.79 2.83 1z75A1 ASN 553 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.91 1z75A1 ASN 553 HD22 -0.02 0.10 -0.01 -0.04 7.74 7.78 1z75A1 ALA 554 H -0.02 0.13 -0.10 -0.55 8.40 7.87 1z75A1 ALA 554 HA -0.01 0.04 0.38 -0.75 4.34 4.00 1z75A1 ALA 554 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1z75A1 GLY 555 H -0.01 0.14 0.22 -0.55 8.43 8.24 1z75A1 GLY 555 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1z75A1 GLY 555 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 1z75A1 ASN 556 H -0.01 0.64 -0.37 -0.55 8.53 8.24 1z75A1 ASN 556 HA -0.02 0.07 0.30 -0.75 4.76 4.35 1z75A1 ASN 556 HB2 -0.02 0.12 -0.24 -0.04 2.88 2.70 1z75A1 ASN 556 HB3 -0.03 -0.04 0.24 -0.04 2.79 2.92 1z75A1 ASN 556 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1z75A1 ASN 556 HD22 -0.02 -0.14 -0.13 -0.04 7.74 7.41 1z75A1 ARG 557 H -0.01 0.43 -0.50 -0.55 8.46 7.84 1z75A1 ARG 557 HA -0.01 0.08 0.32 -0.75 4.34 3.98 1z75A1 ARG 557 HB2 0.01 0.16 0.07 -0.04 1.90 2.10 1z75A1 ARG 557 HB3 0.02 -0.10 0.08 -0.04 1.80 1.76 1z75A1 ARG 557 HG2 0.01 -0.06 0.02 -0.04 1.67 1.59 1z75A1 ARG 557 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1z75A1 ARG 557 HD2 0.03 0.05 0.03 -0.04 3.22 3.29 1z75A1 ARG 557 HD3 0.02 -0.10 -0.00 -0.04 3.22 3.09 1z75A1 CYS 558 H -0.03 0.05 -0.50 -0.55 8.50 7.48 1z75A1 CYS 558 HA -0.01 0.11 0.71 -0.75 4.58 4.63 1z75A1 CYS 558 HB2 -0.03 0.08 -0.03 -0.04 2.97 2.95 1z75A1 CYS 558 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.90 1z75A1 ASP 559 H -0.07 0.38 -0.17 -0.55 8.40 7.98 1z75A1 ASP 559 HA -0.21 0.10 0.52 -0.75 4.63 4.28 1z75A1 ASP 559 HB2 -0.11 0.07 0.16 -0.04 2.71 2.79 1z75A1 ASP 559 HB3 -0.17 -0.01 0.08 -0.04 2.70 2.56 1z75A1 GLY 560 H -0.76 0.43 0.40 -0.55 8.43 7.95 1z75A1 GLY 560 HA2 -1.53 -0.03 0.34 -0.51 4.01 2.28 1z75A1 GLY 560 HA3 -0.46 0.04 0.43 -0.51 4.01 3.51 1z75A1 GLU 561 H -0.19 0.55 -0.32 -0.55 8.60 8.09 1z75A1 GLU 561 HA 0.11 0.10 0.66 -0.75 4.29 4.41 1z75A1 GLU 561 HB2 0.02 0.10 0.05 -0.04 2.09 2.22 1z75A1 GLU 561 HB3 0.07 -0.15 -0.05 -0.04 1.99 1.82 1z75A1 GLU 561 HG2 -0.03 0.18 -0.33 -0.04 2.34 2.12 1z75A1 GLU 561 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 1z75A1 ILE 562 H 0.17 0.19 0.14 -0.55 8.25 8.20 1z75A1 ILE 562 HA 0.22 0.19 0.88 -0.75 4.18 4.71 1z75A1 ILE 562 HB 0.16 -0.06 0.11 -0.04 1.89 2.06 1z75A1 ILE 562 HG12 0.33 0.01 -0.09 -0.04 1.49 1.70 1z75A1 ILE 562 HG13 0.40 0.07 -0.27 -0.04 1.21 1.38 1z75A1 ILE 562 HG23 0.13 -0.03 -0.17 -0.04 0.93 0.82 1z75A1 ILE 562 HD13 0.08 0.01 -0.03 -0.04 0.88 0.90 1z75A1 ILE 563 H 0.19 0.85 0.18 -0.55 8.25 8.92 1z75A1 ILE 563 HA 0.14 0.08 1.13 -0.75 4.18 4.78 1z75A1 ILE 563 HB 0.14 0.04 0.01 -0.04 1.89 2.04 1z75A1 ILE 563 HG12 0.09 -0.03 -0.31 -0.04 1.49 1.20 1z75A1 ILE 563 HG13 0.12 -0.12 -0.65 -0.04 1.21 0.52 1z75A1 ILE 563 HG23 0.06 -0.02 -0.31 -0.04 0.93 0.62 1z75A1 ILE 563 HD13 0.05 0.04 -0.17 -0.04 0.88 0.76 1z75A1 ASN 564 H 0.17 0.09 0.15 -0.55 8.53 8.40 1z75A1 ASN 564 HA 0.35 0.09 0.58 -0.75 4.76 5.03 1z75A1 ASN 564 HB2 0.10 0.10 0.22 -0.04 2.88 3.25 1z75A1 ASN 564 HB3 0.03 -0.02 -0.05 -0.04 2.79 2.71 1z75A1 ASN 564 HD21 0.18 -0.02 -0.01 -0.04 7.03 7.14 1z75A1 ASN 564 HD22 0.06 0.24 0.26 -0.04 7.74 8.27 1z75A1 ILE 565 H 0.40 0.73 0.14 -0.55 8.25 8.97 1z75A1 ILE 565 HA 0.01 0.22 0.93 -0.75 4.18 4.58 1z75A1 ILE 565 HB 0.63 -0.07 0.03 -0.04 1.89 2.43 1z75A1 ILE 565 HG12 -0.27 0.05 -0.16 -0.04 1.49 1.07 1z75A1 ILE 565 HG13 0.14 0.06 -0.50 -0.04 1.21 0.88 1z75A1 ILE 565 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1z75A1 ILE 565 HD13 0.10 0.01 -0.19 -0.04 0.88 0.76 1z75A1 GLY 566 H 0.28 0.33 -0.01 -0.55 8.43 8.48 1z75A1 GLY 566 HA2 0.45 0.11 0.51 -0.51 4.01 4.56 1z75A1 GLY 566 HA3 0.18 0.04 0.22 -0.51 4.01 3.94 1z75A1 ASN 567 H 0.22 0.26 -0.09 -0.55 8.53 8.37 1z75A1 ASN 567 HA 0.13 0.25 0.94 -0.75 4.76 5.33 1z75A1 ASN 567 HB2 0.17 -0.08 0.08 -0.04 2.88 3.01 1z75A1 ASN 567 HB3 0.16 0.26 0.33 -0.04 2.79 3.50 1z75A1 ASN 567 HD21 0.02 0.09 -0.06 -0.04 7.03 7.03 1z75A1 ASN 567 HD22 0.06 -0.06 0.07 -0.04 7.74 7.77 1z75A1 PRO 568 HA 0.02 0.08 0.39 -0.51 4.44 4.41 1z75A1 PRO 568 HB2 0.19 0.02 0.03 -0.04 2.28 2.49 1z75A1 PRO 568 HB3 0.06 0.23 0.12 -0.04 2.02 2.39 1z75A1 PRO 568 HG2 0.07 0.02 -0.00 -0.04 2.03 2.07 1z75A1 PRO 568 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 1z75A1 PRO 568 HD2 0.06 0.10 0.22 -0.04 3.68 4.02 1z75A1 PRO 568 HD3 0.07 0.20 -0.08 -0.04 3.65 3.79 1z75A1 GLU 569 H 0.06 0.02 -0.49 -0.55 8.60 7.64 1z75A1 GLU 569 HA 0.05 0.18 0.67 -0.75 4.29 4.44 1z75A1 GLU 569 HB2 0.03 -0.02 0.02 -0.04 2.09 2.08 1z75A1 GLU 569 HB3 0.03 -0.01 0.05 -0.04 1.99 2.03 1z75A1 GLU 569 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.25 1z75A1 GLU 569 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1z75A1 ASN 570 H 0.10 0.35 -0.11 -0.55 8.53 8.32 1z75A1 ASN 570 HA 0.10 0.11 0.76 -0.75 4.76 4.98 1z75A1 ASN 570 HB2 0.20 0.19 0.43 -0.04 2.88 3.66 1z75A1 ASN 570 HB3 0.22 -0.07 0.24 -0.04 2.79 3.14 1z75A1 ASN 570 HD21 0.08 0.05 -0.01 -0.04 7.03 7.11 1z75A1 ASN 570 HD22 0.16 0.27 0.15 -0.04 7.74 8.27 1z75A1 GLU 571 H 0.09 0.41 -0.15 -0.55 8.60 8.39 1z75A1 GLU 571 HA 0.15 0.35 1.01 -0.75 4.29 5.04 1z75A1 GLU 571 HB2 0.03 0.07 -0.08 -0.04 2.09 2.07 1z75A1 GLU 571 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 1z75A1 GLU 571 HG2 0.04 -0.05 -0.21 -0.04 2.34 2.08 1z75A1 GLU 571 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 1z75A1 ALA 572 H 0.23 0.63 0.38 -0.55 8.40 9.09 1z75A1 ALA 572 HA 0.08 0.05 0.52 -0.75 4.34 4.23 1z75A1 ALA 572 HB3 0.07 0.01 -0.09 -0.04 1.41 1.36 1z75A1 SER 573 H 0.05 0.07 0.17 -0.55 8.46 8.21 1z75A1 SER 573 HA 0.09 0.36 0.57 -0.75 4.49 4.75 1z75A1 SER 573 HB2 0.03 0.18 0.13 -0.04 3.95 4.25 1z75A1 SER 573 HB3 0.03 0.12 0.07 -0.04 3.93 4.11 1z75A1 ILE 574 H 0.07 0.42 0.11 -0.55 8.25 8.30 1z75A1 ILE 574 HA 0.11 0.03 0.37 -0.75 4.18 3.93 1z75A1 ILE 574 HB 0.04 -0.05 0.19 -0.04 1.89 2.04 1z75A1 ILE 574 HG12 0.07 0.20 0.07 -0.04 1.49 1.79 1z75A1 ILE 574 HG13 0.06 -0.05 0.06 -0.04 1.21 1.24 1z75A1 ILE 574 HG23 0.06 -0.00 -0.03 -0.04 0.93 0.92 1z75A1 ILE 574 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 1z75A1 GLU 575 H 0.00 0.66 0.03 -0.55 8.60 8.75 1z75A1 GLU 575 HA -0.11 0.05 0.39 -0.75 4.29 3.86 1z75A1 GLU 575 HB2 -0.07 0.19 0.14 -0.04 2.09 2.32 1z75A1 GLU 575 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.89 1z75A1 GLU 575 HG2 -0.22 -0.05 -0.18 -0.04 2.34 1.85 1z75A1 GLU 575 HG3 -0.33 -0.03 -0.00 -0.04 2.34 1.94 1z75A1 GLU 576 H -0.02 0.10 -0.17 -0.55 8.60 7.96 1z75A1 GLU 576 HA -0.05 0.09 0.45 -0.75 4.29 4.02 1z75A1 GLU 576 HB2 0.00 -0.04 0.14 -0.04 2.09 2.14 1z75A1 GLU 576 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1z75A1 GLU 576 HG2 -0.03 0.07 0.04 -0.04 2.34 2.38 1z75A1 GLU 576 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.33 1z75A1 LEU 577 H -0.02 0.66 -0.23 -0.55 8.37 8.24 1z75A1 LEU 577 HA -0.15 0.01 0.37 -0.75 4.35 3.82 1z75A1 LEU 577 HB2 -0.15 0.05 -0.04 -0.04 1.64 1.46 1z75A1 LEU 577 HB3 -0.03 0.13 0.09 -0.04 1.64 1.79 1z75A1 LEU 577 HG -0.17 -0.01 -0.20 -0.04 1.64 1.21 1z75A1 LEU 577 HD13 -0.68 -0.01 -0.04 -0.04 0.93 0.16 1z75A1 LEU 577 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.60 1z75A1 GLY 578 H 0.02 0.56 -0.25 -0.55 8.43 8.21 1z75A1 GLY 578 HA2 0.07 -0.02 0.36 -0.51 4.01 3.91 1z75A1 GLY 578 HA3 0.25 0.09 0.29 -0.51 4.01 4.13 1z75A1 GLU 579 H -0.00 0.46 -0.12 -0.55 8.60 8.40 1z75A1 GLU 579 HA 0.15 0.03 0.44 -0.75 4.29 4.15 1z75A1 GLU 579 HB2 -0.03 0.06 0.14 -0.04 2.09 2.22 1z75A1 GLU 579 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1z75A1 GLU 579 HG2 -0.11 -0.03 0.02 -0.04 2.34 2.18 1z75A1 GLU 579 HG3 -0.20 0.30 0.11 -0.04 2.34 2.51 1z75A1 MET 580 H -0.02 0.56 -0.22 -0.55 8.47 8.23 1z75A1 MET 580 HA -0.01 0.03 0.45 -0.75 4.52 4.24 1z75A1 MET 580 HB2 -0.07 0.12 0.15 -0.04 2.15 2.31 1z75A1 MET 580 HB3 -0.05 -0.09 -0.02 -0.04 2.03 1.83 1z75A1 MET 580 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.53 1z75A1 MET 580 HG3 -0.03 0.19 0.04 -0.04 2.56 2.72 1z75A1 MET 580 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.93 1z75A1 LEU 581 H -0.05 0.55 -0.09 -0.55 8.37 8.24 1z75A1 LEU 581 HA -0.05 0.02 0.48 -0.75 4.35 4.05 1z75A1 LEU 581 HB2 -0.08 0.12 0.14 -0.04 1.64 1.78 1z75A1 LEU 581 HB3 -0.15 0.04 -0.11 -0.04 1.64 1.38 1z75A1 LEU 581 HG -0.15 -0.00 -0.06 -0.04 1.64 1.39 1z75A1 LEU 581 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1z75A1 LEU 581 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 1z75A1 LEU 582 H -0.07 0.57 -0.09 -0.55 8.37 8.24 1z75A1 LEU 582 HA -0.13 0.04 0.39 -0.75 4.35 3.89 1z75A1 LEU 582 HB2 -0.16 0.22 0.19 -0.04 1.64 1.85 1z75A1 LEU 582 HB3 -0.11 0.06 0.05 -0.04 1.64 1.60 1z75A1 LEU 582 HG -1.35 -0.02 0.00 -0.04 1.64 0.23 1z75A1 LEU 582 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 1z75A1 LEU 582 HD23 -0.51 -0.01 0.04 -0.04 0.89 0.37 1z75A1 ALA 583 H -0.01 0.49 -0.25 -0.55 8.40 8.09 1z75A1 ALA 583 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1z75A1 ALA 583 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1z75A1 SER 584 H 0.02 0.40 -0.27 -0.55 8.46 8.07 1z75A1 SER 584 HA 0.05 0.03 0.43 -0.75 4.49 4.24 1z75A1 SER 584 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1z75A1 SER 584 HB3 0.04 0.09 0.10 -0.04 3.93 4.11 1z75A1 PHE 585 H 0.15 0.51 -0.27 -0.55 8.34 8.17 1z75A1 PHE 585 HA -0.03 -0.02 0.43 -0.75 4.62 4.24 1z75A1 PHE 585 HB2 -0.12 0.02 0.08 -0.04 3.15 3.09 1z75A1 PHE 585 HB3 -0.12 0.11 0.27 -0.04 3.06 3.28 1z75A1 PHE 585 HD2 -0.14 -0.07 -0.01 -0.04 7.28 7.02 1z75A1 PHE 585 HE2 -0.17 0.02 -0.08 -0.04 7.38 7.12 1z75A1 PHE 585 HZ 0.09 0.20 -0.10 -0.04 7.32 7.47 1z75A1 GLU 586 H 0.06 0.69 0.07 -0.55 8.60 8.88 1z75A1 GLU 586 HA -0.19 0.03 0.33 -0.75 4.29 3.70 1z75A1 GLU 586 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 1z75A1 GLU 586 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 1z75A1 GLU 586 HG2 0.02 0.38 0.16 -0.04 2.34 2.86 1z75A1 GLU 586 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.17 1z75A1 LYS 587 H 0.01 0.25 -0.59 -0.55 8.42 7.54 1z75A1 LYS 587 HA -0.01 0.11 0.67 -0.75 4.32 4.33 1z75A1 HIS 588 H 0.03 0.66 -0.23 -0.55 8.41 8.34 1z75A1 HIS 588 HA 0.01 0.13 0.74 -0.75 4.63 4.75 1z75A1 HIS 588 HB2 0.02 0.18 0.15 -0.04 3.26 3.57 1z75A1 HIS 588 HB3 -0.04 0.04 0.17 -0.04 3.20 3.32 1z75A1 HIS 588 HD2 0.06 -0.01 0.00 -0.04 6.97 6.98 1z75A1 HIS 588 HE1 0.10 0.05 -0.03 -0.04 7.75 7.82 1z75A1 PRO 589 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1z75A1 PRO 589 HB2 -0.13 0.01 0.05 -0.04 2.28 2.16 1z75A1 PRO 589 HB3 -0.04 0.02 0.11 -0.04 2.02 2.06 1z75A1 PRO 589 HG2 -0.23 0.01 0.11 -0.04 2.03 1.88 1z75A1 PRO 589 HG3 -0.13 0.07 0.14 -0.04 2.03 2.06 1z75A1 PRO 589 HD2 -1.48 0.05 0.21 -0.04 3.68 2.43 1z75A1 PRO 589 HD3 -0.34 0.25 0.33 -0.04 3.65 3.86 1z75A1 LEU 590 H 0.67 0.09 -0.34 -0.55 8.37 8.24 1z75A1 LEU 590 HA -0.04 0.17 0.74 -0.75 4.35 4.46 1z75A1 LEU 590 HB2 0.39 0.00 -0.05 -0.04 1.64 1.94 1z75A1 LEU 590 HB3 0.31 0.05 0.09 -0.04 1.64 2.04 1z75A1 LEU 590 HG 0.40 -0.07 -0.07 -0.04 1.64 1.85 1z75A1 LEU 590 HD13 0.20 0.01 -0.13 -0.04 0.93 0.96 1z75A1 LEU 590 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 1z75A1 ARG 591 H 0.13 0.66 -0.24 -0.55 8.46 8.46 1z75A1 ARG 591 HA -0.09 0.00 0.29 -0.75 4.34 3.79 1z75A1 ARG 591 HB2 -0.22 0.14 0.14 -0.04 1.90 1.92 1z75A1 ARG 591 HB3 -0.04 -0.00 0.08 -0.04 1.80 1.80 1z75A1 ARG 591 HG2 -0.18 0.02 -0.02 -0.04 1.67 1.45 1z75A1 ARG 591 HG3 -0.11 -0.01 -0.36 -0.04 1.67 1.15 1z75A1 ARG 591 HD2 -0.67 0.01 0.05 -0.04 3.22 2.56 1z75A1 ARG 591 HD3 -1.21 0.01 -0.19 -0.04 3.22 1.78 1z75A1 HIS 592 H 0.04 0.11 -0.33 -0.55 8.41 7.68 1z75A1 HIS 592 HA -0.08 0.12 0.36 -0.75 4.63 4.28 1z75A1 HIS 592 HB2 -0.15 -0.02 0.08 -0.04 3.26 3.13 1z75A1 HIS 592 HB3 -0.12 -0.03 0.07 -0.04 3.20 3.07 1z75A1 HIS 592 HD2 -0.48 -0.02 -0.15 -0.04 6.97 6.28 1z75A1 HIS 592 HE1 -0.12 0.10 0.12 -0.04 7.75 7.81 1z75A1 HIS 593 H -0.59 0.59 -0.28 -0.55 8.41 7.58 1z75A1 HIS 593 HA -0.30 0.05 0.63 -0.75 4.63 4.25 1z75A1 HIS 593 HB2 -0.88 0.12 0.08 -0.04 3.26 2.53 1z75A1 HIS 593 HB3 -0.66 -0.05 0.16 -0.04 3.20 2.60 1z75A1 HIS 593 HD2 -0.26 -0.01 0.06 -0.04 6.97 6.72 1z75A1 HIS 593 HE1 0.04 -0.05 -0.01 -0.04 7.75 7.69 1z75A1 PHE 594 H -0.05 0.46 -0.26 -0.55 8.34 7.94 1z75A1 PHE 594 HA 0.11 0.17 0.93 -0.75 4.62 5.07 1z75A1 PHE 594 HB2 0.30 0.01 0.05 -0.04 3.15 3.47 1z75A1 PHE 594 HB3 0.28 0.14 0.11 -0.04 3.06 3.55 1z75A1 PHE 594 HD2 0.09 0.13 -0.02 -0.04 7.28 7.44 1z75A1 PHE 594 HE2 0.08 -0.09 -0.08 -0.04 7.38 7.25 1z75A1 PHE 594 HZ 0.06 0.11 0.03 -0.04 7.32 7.48 1z75A1 PRO 595 HA 0.10 0.03 0.41 -0.51 4.44 4.47 1z75A1 PRO 595 HB2 0.09 0.08 0.07 -0.04 2.28 2.48 1z75A1 PRO 595 HB3 0.08 -0.05 0.09 -0.04 2.02 2.09 1z75A1 PRO 595 HG2 0.16 0.01 -0.16 -0.04 2.03 1.99 1z75A1 PRO 595 HG3 0.11 0.07 -0.44 -0.04 2.03 1.73 1z75A1 PRO 595 HD2 0.38 0.22 0.21 -0.04 3.68 4.45 1z75A1 PRO 595 HD3 0.18 0.09 0.18 -0.04 3.65 4.06 1z75A1 PRO 596 HA 0.15 0.05 0.52 -0.51 4.44 4.65 1z75A1 PRO 596 HB2 0.07 0.03 -0.02 -0.04 2.28 2.32 1z75A1 PRO 596 HB3 0.07 -0.00 0.10 -0.04 2.02 2.15 1z75A1 PRO 596 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 1z75A1 PRO 596 HG3 0.04 -0.01 0.05 -0.04 2.03 2.06 1z75A1 PRO 596 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 1z75A1 PRO 596 HD3 0.06 0.12 0.15 -0.04 3.65 3.95 1z75A1 PHE 597 H 0.28 0.06 0.13 -0.55 8.34 8.26 1z75A1 PHE 597 HA 0.00 0.12 0.42 -0.75 4.62 4.41 1z75A1 PHE 597 HB2 0.08 0.08 0.12 -0.04 3.15 3.39 1z75A1 PHE 597 HB3 0.01 -0.02 0.15 -0.04 3.06 3.16 1z75A1 PHE 597 HD2 -0.10 0.11 -0.02 -0.04 7.28 7.23 1z75A1 PHE 597 HE2 -0.35 0.02 -0.05 -0.04 7.38 6.96 1z75A1 PHE 597 HZ -1.76 -0.01 -0.22 -0.04 7.32 5.29 1z75A1 ALA 598 H -0.25 0.25 0.00 -0.55 8.40 7.85 1z75A1 ALA 598 HA -0.23 0.10 0.36 -0.75 4.34 3.82 1z75A1 ALA 598 HB3 -0.20 0.09 -0.30 -0.04 1.41 0.96 1z75A1 GLY 599 H -2.78 -0.02 -0.40 -0.55 8.43 4.68 1z75A1 GLY 599 HA2 -1.25 -0.01 0.22 -0.51 4.01 2.46 1z75A1 GLY 599 HA3 -0.49 0.20 0.50 -0.51 4.01 3.71 1z75A1 PHE 600 H 0.06 0.15 0.11 -0.55 8.34 8.11 1z75A1 PHE 600 HA 0.01 0.22 0.87 -0.75 4.62 4.97 1z75A1 PHE 600 HB2 0.06 -0.01 0.13 -0.04 3.15 3.29 1z75A1 PHE 600 HB3 0.05 -0.01 -0.05 -0.04 3.06 3.00 1z75A1 PHE 600 HD2 0.14 0.06 -0.01 -0.04 7.28 7.43 1z75A1 PHE 600 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.35 1z75A1 PHE 600 HZ -0.02 0.02 -0.35 -0.04 7.32 6.93 1z75A1 ARG 601 H 0.08 0.50 0.08 -0.55 8.46 8.58 1z75A1 ARG 601 HA 0.03 0.20 0.89 -0.75 4.34 4.71 1z75A1 VAL 602 H 0.04 0.25 0.08 -0.55 8.24 8.06 1z75A1 VAL 602 HA 0.04 0.06 0.71 -0.75 4.13 4.18 1z75A1 VAL 602 HB 0.02 0.02 0.21 -0.04 2.12 2.32 1z75A1 VAL 602 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 1z75A1 VAL 602 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1z75A1 VAL 603 H 0.02 0.14 0.09 -0.55 8.24 7.95 1z75A1 VAL 603 HA 0.01 0.21 0.59 -0.75 4.13 4.18 1z75A1 GLU 604 H -0.00 0.22 -0.02 -0.55 8.60 8.25 1z75A1 GLU 604 HA 0.00 -0.13 0.61 -0.75 4.29 4.03 1z75A1 SER 605 H -0.00 0.04 0.00 -0.55 8.46 7.95 1z75A1 SER 605 HA -0.01 0.20 0.38 -0.75 4.49 4.31 1z75A1 SER 605 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.89 1z75A1 SER 605 HB3 -0.02 0.03 0.11 -0.04 3.93 4.00 1z75A1 GLN 614 HA -0.08 -0.05 0.28 -0.75 4.36 3.76 1z75A1 GLN 614 HB2 0.08 -0.17 0.14 -0.04 2.15 2.16 1z75A1 GLN 614 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 1z75A1 GLN 614 HG2 0.51 0.04 -0.09 -0.04 2.40 2.82 1z75A1 GLN 614 HG3 0.22 0.05 0.03 -0.04 2.39 2.66 1z75A1 GLN 614 HE21 0.16 -0.01 0.03 -0.04 6.97 7.11 1z75A1 GLN 614 HE22 0.16 0.04 0.00 -0.04 7.69 7.85 1z75A1 ASP 615 H 0.07 0.10 0.07 -0.55 8.40 8.09 1z75A1 ASP 615 HA -0.04 0.20 0.91 -0.75 4.63 4.94 1z75A1 ASP 615 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.60 1z75A1 ASP 615 HB3 0.05 0.03 -0.17 -0.04 2.70 2.56 1z75A1 VAL 616 H 0.06 0.17 0.14 -0.55 8.24 8.06 1z75A1 VAL 616 HA 0.12 0.18 0.75 -0.75 4.13 4.43 1z75A1 GLU 617 H -0.00 0.24 0.12 -0.55 8.60 8.41 1z75A1 GLU 617 HA 0.06 0.07 0.75 -0.75 4.29 4.42 1z75A1 HIS 618 H -0.19 0.27 -0.01 -0.55 8.41 7.94 1z75A1 HIS 618 HA 0.01 0.18 0.53 -0.75 4.63 4.60 1z75A1 HIS 618 HB2 -0.11 -0.02 0.03 -0.04 3.26 3.12 1z75A1 HIS 618 HB3 -0.02 0.08 -0.02 -0.04 3.20 3.19 1z75A1 HIS 618 HD2 0.03 -0.07 -0.16 -0.04 6.97 6.72 1z75A1 HIS 618 HE1 0.12 0.34 -0.17 -0.04 7.75 7.99 1z75A1 MET 619 H 0.03 0.20 -0.07 -0.55 8.47 8.08 1z75A1 MET 619 HA -0.14 0.21 0.72 -0.75 4.52 4.56 1z75A1 MET 619 HB2 0.11 -0.08 0.19 -0.04 2.15 2.33 1z75A1 MET 619 HB3 0.31 -0.04 0.08 -0.04 2.03 2.34 1z75A1 MET 619 HG2 0.36 0.19 -0.06 -0.04 2.63 3.08 1z75A1 MET 619 HG3 0.12 -0.04 -0.52 -0.04 2.56 2.09 1z75A1 MET 619 HE3 0.11 -0.01 -0.13 -0.04 2.10 2.04 1z75A1 LYS 620 H -0.64 0.33 0.03 -0.55 8.42 7.58 1z75A1 LYS 620 HA -0.17 0.18 0.91 -0.75 4.32 4.49 1z75A1 LYS 620 HB2 -0.38 -0.05 0.02 -0.04 1.87 1.43 1z75A1 LYS 620 HB3 -0.67 0.15 0.14 -0.04 1.79 1.37 1z75A1 LYS 620 HG2 -0.20 0.02 0.01 -0.04 1.46 1.26 1z75A1 LYS 620 HG3 -0.17 -0.01 0.02 -0.04 1.46 1.26 1z75A1 LYS 620 HD2 -1.55 -0.05 -0.11 -0.04 1.69 -0.07 1z75A1 LYS 620 HD3 -0.15 0.08 -0.00 -0.04 1.68 1.57 1z75A1 LYS 620 HE2 -0.21 -0.04 -0.05 -0.04 2.99 2.65 1z75A1 LYS 620 HE3 -0.49 0.07 -0.03 -0.04 2.99 2.50 1z75A1 PRO 621 HA -0.27 0.15 0.77 -0.51 4.44 4.57 1z75A1 PRO 621 HB2 -0.50 0.10 -0.22 -0.04 2.28 1.62 1z75A1 PRO 621 HB3 -2.30 0.02 -0.11 -0.04 2.02 -0.41 1z75A1 PRO 621 HG2 -0.25 0.02 -0.16 -0.04 2.03 1.60 1z75A1 PRO 621 HG3 -0.75 -0.03 -0.16 -0.04 2.03 1.04 1z75A1 PRO 621 HD2 -0.18 0.08 0.12 -0.04 3.68 3.65 1z75A1 PRO 621 HD3 -0.33 0.25 0.07 -0.04 3.65 3.60 1z75A1 SER 622 H -0.02 0.63 0.22 -0.55 8.46 8.74 1z75A1 SER 622 HA 0.06 0.11 0.65 -0.75 4.49 4.55 1z75A1 SER 622 HB2 0.07 0.06 -0.08 -0.04 3.95 3.97 1z75A1 SER 622 HB3 0.06 0.16 0.04 -0.04 3.93 4.15 1z75A1 ILE 623 H -0.06 0.21 0.10 -0.55 8.25 7.95 1z75A1 ILE 623 HA -0.00 0.25 1.02 -0.75 4.18 4.70 1z75A1 ILE 623 HB 0.02 0.02 0.22 -0.04 1.89 2.10 1z75A1 ILE 623 HG12 -0.06 -0.02 0.06 -0.04 1.49 1.43 1z75A1 ILE 623 HG13 -0.53 0.01 -0.03 -0.04 1.21 0.63 1z75A1 ILE 623 HG23 0.12 0.09 -0.20 -0.04 0.93 0.90 1z75A1 ILE 623 HD13 0.04 0.03 0.07 -0.04 0.88 0.97 1z75A1 ARG 624 H -0.03 0.10 -0.09 -0.55 8.46 7.89 1z75A1 ARG 624 HA 0.05 0.15 0.47 -0.75 4.34 4.25 1z75A1 ARG 624 HB2 0.06 -0.04 0.10 -0.04 1.90 1.98 1z75A1 ARG 624 HB3 0.08 0.11 0.04 -0.04 1.80 1.99 1z75A1 ARG 624 HG2 0.09 0.06 0.05 -0.04 1.67 1.83 1z75A1 ARG 624 HG3 0.01 -0.11 0.08 -0.04 1.67 1.61 1z75A1 ARG 624 HD2 0.05 0.06 0.01 -0.04 3.22 3.30 1z75A1 ARG 624 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1z75A1 ASN 625 H 0.05 0.07 -0.13 -0.55 8.53 7.98 1z75A1 ASN 625 HA 0.09 0.13 0.40 -0.75 4.76 4.63 1z75A1 ASN 625 HB2 0.09 -0.09 0.15 -0.04 2.88 2.99 1z75A1 ASN 625 HB3 0.09 0.13 -0.01 -0.04 2.79 2.96 1z75A1 ASN 625 HD21 0.09 -0.04 0.05 -0.04 7.03 7.09 1z75A1 ASN 625 HD22 0.11 0.45 0.21 -0.04 7.74 8.47 1z75A1 ALA 626 H 0.06 0.06 -0.32 -0.55 8.40 7.65 1z75A1 ALA 626 HA 0.10 0.10 0.37 -0.75 4.34 4.16 1z75A1 ALA 626 HB3 0.21 0.06 0.05 -0.04 1.41 1.69 1z75A1 HIS 627 H 0.06 0.38 -0.15 -0.55 8.41 8.15 1z75A1 HIS 627 HA 0.15 0.11 0.43 -0.75 4.63 4.57 1z75A1 HIS 627 HB2 0.08 0.11 0.25 -0.04 3.26 3.66 1z75A1 HIS 627 HB3 0.05 -0.02 -0.00 -0.04 3.20 3.19 1z75A1 HIS 627 HD2 0.02 -0.09 -0.03 -0.04 6.97 6.83 1z75A1 HIS 627 HE1 -0.07 -0.06 0.08 -0.04 7.75 7.66 1z75A1 ARG 628 H 0.18 0.54 -0.07 -0.55 8.46 8.56 1z75A1 ARG 628 HA 0.10 0.05 0.41 -0.75 4.34 4.14 1z75A1 ARG 628 HB2 0.10 -0.02 0.11 -0.04 1.90 2.06 1z75A1 ARG 628 HB3 0.09 -0.01 0.16 -0.04 1.80 2.01 1z75A1 ARG 628 HG2 0.06 0.08 -0.17 -0.04 1.67 1.61 1z75A1 ARG 628 HG3 0.06 -0.04 0.00 -0.04 1.67 1.66 1z75A1 ARG 628 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.18 1z75A1 ARG 628 HD3 0.08 -0.08 -0.03 -0.04 3.22 3.14 1z75A1 CYS 629 H 0.10 0.63 0.05 -0.55 8.50 8.73 1z75A1 CYS 629 HA 0.05 0.10 0.43 -0.75 4.58 4.41 1z75A1 CYS 629 HB2 0.06 -0.02 0.01 -0.04 2.97 2.98 1z75A1 CYS 629 HB3 0.03 -0.03 -0.14 -0.04 2.97 2.79 1z75A1 LEU 630 H 0.13 0.34 -0.30 -0.55 8.37 8.00 1z75A1 LEU 630 HA 0.07 0.28 1.05 -0.75 4.35 5.00 1z75A1 LEU 630 HB2 0.20 -0.01 -0.07 -0.04 1.64 1.72 1z75A1 LEU 630 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 1z75A1 LEU 630 HG 0.05 -0.06 -0.19 -0.04 1.64 1.40 1z75A1 LEU 630 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.65 1z75A1 LEU 630 HD23 -0.01 0.05 -0.42 -0.04 0.89 0.47 1z75A1 ASP 631 H 0.15 0.39 -0.10 -0.55 8.40 8.29 1z75A1 ASP 631 HA 0.11 0.09 0.38 -0.75 4.63 4.46 1z75A1 ASP 631 HB2 0.10 0.16 -0.01 -0.04 2.71 2.91 1z75A1 ASP 631 HB3 0.06 -0.10 0.18 -0.04 2.70 2.80 1z75A1 TRP 632 H 0.37 0.25 -0.18 -0.55 7.97 7.87 1z75A1 TRP 632 HA 0.06 0.19 0.86 -0.75 4.62 4.98 1z75A1 TRP 632 HB2 0.05 0.14 -0.22 -0.04 3.23 3.15 1z75A1 TRP 632 HB3 0.07 -0.04 -0.16 -0.04 3.23 3.07 1z75A1 TRP 632 HD1 0.02 0.09 -0.14 -0.04 7.22 7.15 1z75A1 TRP 632 HE1 -0.03 0.05 -0.02 -0.04 10.20 10.16 1z75A1 TRP 632 HE3 0.04 -0.01 -0.25 -0.04 7.59 7.33 1z75A1 TRP 632 HZ2 -0.04 -0.19 -0.32 -0.04 7.44 6.85 1z75A1 TRP 632 HZ3 0.02 0.00 0.03 -0.04 7.13 7.13 1z75A1 TRP 632 HH2 0.05 0.01 -0.19 -0.04 7.19 7.02 1z75A1 GLU 633 H -0.73 0.29 0.07 -0.55 8.60 7.69 1z75A1 GLU 633 HA -0.56 0.11 0.66 -0.75 4.29 3.75 1z75A1 GLU 633 HB2 -0.23 -0.00 -0.07 -0.04 2.09 1.75 1z75A1 GLU 633 HB3 -0.27 0.08 -0.08 -0.04 1.99 1.67 1z75A1 GLU 633 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1z75A1 GLU 633 HG3 -0.14 0.07 -0.22 -0.04 2.34 2.00 1z75A1 PRO 634 HA -0.48 -0.03 0.48 -0.51 4.44 3.91 1z75A1 PRO 634 HB2 -0.10 -0.01 0.02 -0.04 2.28 2.16 1z75A1 PRO 634 HB3 -0.11 0.00 0.05 -0.04 2.02 1.92 1z75A1 PRO 634 HG2 -0.19 0.03 0.11 -0.04 2.03 1.94 1z75A1 PRO 634 HG3 -0.11 0.04 0.19 -0.04 2.03 2.11 1z75A1 PRO 634 HD2 -0.44 0.12 0.23 -0.04 3.68 3.55 1z75A1 PRO 634 HD3 -1.46 0.17 0.11 -0.04 3.65 2.43 1z75A1 LYS 635 H -0.12 -0.07 0.22 -0.55 8.42 7.91 1z75A1 LYS 635 HA -0.10 0.28 0.97 -0.75 4.32 4.71 1z75A1 ILE 636 H -0.02 -0.07 0.14 -0.55 8.25 7.75 1z75A1 ILE 636 HA -0.01 0.16 0.65 -0.75 4.18 4.22 1z75A1 ILE 636 HB 0.02 -0.12 0.15 -0.04 1.89 1.90 1z75A1 ILE 636 HG12 0.01 -0.00 0.01 -0.04 1.49 1.46 1z75A1 ILE 636 HG13 0.00 0.11 -0.00 -0.04 1.21 1.28 1z75A1 ILE 636 HG23 0.02 0.05 -0.11 -0.04 0.93 0.85 1z75A1 ILE 636 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.78 1z75A1 ASP 637 H 0.01 0.14 0.19 -0.55 8.40 8.19 1z75A1 ASP 637 HA 0.01 0.16 0.46 -0.75 4.63 4.51 1z75A1 MET 638 H 0.03 0.23 0.16 -0.55 8.47 8.34 1z75A1 MET 638 HA 0.05 0.09 0.38 -0.75 4.52 4.28 1z75A1 MET 638 HB2 0.05 0.08 0.15 -0.04 2.15 2.38 1z75A1 MET 638 HB3 0.02 -0.02 0.16 -0.04 2.03 2.15 1z75A1 MET 638 HG2 0.00 0.07 -0.05 -0.04 2.63 2.61 1z75A1 MET 638 HG3 -0.01 -0.05 -0.26 -0.04 2.56 2.20 1z75A1 MET 638 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.01 1z75A1 GLN 639 H 0.01 0.14 -0.10 -0.55 8.47 7.97 1z75A1 GLN 639 HA 0.00 0.10 0.36 -0.75 4.36 4.06 1z75A1 GLN 639 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1z75A1 GLN 639 HB3 0.01 0.07 -0.12 -0.04 2.02 1.95 1z75A1 GLN 639 HG2 0.00 -0.01 0.03 -0.04 2.40 2.39 1z75A1 GLN 639 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 1z75A1 GLN 639 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 1z75A1 GLN 639 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1z75A1 GLU 640 H 0.02 0.09 -0.34 -0.55 8.60 7.82 1z75A1 GLU 640 HA 0.03 0.10 0.42 -0.75 4.29 4.08 1z75A1 GLU 640 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 1z75A1 GLU 640 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1z75A1 GLU 640 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 1z75A1 GLU 640 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1z75A1 THR 641 H 0.03 0.46 -0.21 -0.55 8.28 8.02 1z75A1 THR 641 HA 0.05 -0.01 0.40 -0.75 4.39 4.07 1z75A1 THR 641 HB 0.05 0.18 0.08 -0.04 4.32 4.59 1z75A1 THR 641 HG23 0.09 -0.02 -0.18 -0.04 1.22 1.07 1z75A1 ILE 642 H 0.02 0.54 -0.09 -0.55 8.25 8.16 1z75A1 ILE 642 HA -0.01 -0.01 0.37 -0.75 4.18 3.78 1z75A1 ILE 642 HB -0.00 0.07 0.16 -0.04 1.89 2.07 1z75A1 ILE 642 HG12 -0.04 0.16 0.02 -0.04 1.49 1.59 1z75A1 ILE 642 HG13 -0.06 -0.03 -0.09 -0.04 1.21 1.00 1z75A1 ILE 642 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.65 1z75A1 ILE 642 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.61 1z75A1 ASP 643 H 0.03 0.67 -0.04 -0.55 8.40 8.51 1z75A1 ASP 643 HA 0.07 0.05 0.35 -0.75 4.63 4.34 1z75A1 ASP 643 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 1z75A1 ASP 643 HB3 0.07 0.00 0.01 -0.04 2.70 2.75 1z75A1 GLU 644 H 0.07 0.56 -0.15 -0.55 8.60 8.53 1z75A1 GLU 644 HA 0.12 0.09 0.52 -0.75 4.29 4.26 1z75A1 GLU 644 HB2 0.07 0.04 0.13 -0.04 2.09 2.29 1z75A1 GLU 644 HB3 0.07 -0.00 0.13 -0.04 1.99 2.15 1z75A1 GLU 644 HG2 0.12 -0.05 -0.14 -0.04 2.34 2.22 1z75A1 GLU 644 HG3 0.11 0.03 0.06 -0.04 2.34 2.50 1z75A1 THR 645 H 0.08 0.59 -0.14 -0.55 8.28 8.27 1z75A1 THR 645 HA 0.15 -0.05 0.24 -0.75 4.39 3.98 1z75A1 THR 645 HB 0.06 0.11 0.09 -0.04 4.32 4.53 1z75A1 THR 645 HG23 0.10 0.02 -0.04 -0.04 1.22 1.26 1z75A1 LEU 646 H 0.07 0.56 -0.12 -0.55 8.37 8.33 1z75A1 LEU 646 HA 0.01 0.00 0.44 -0.75 4.35 4.04 1z75A1 LEU 646 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.61 1z75A1 LEU 646 HB3 0.04 0.11 0.09 -0.04 1.64 1.84 1z75A1 LEU 646 HG -0.03 0.04 -0.25 -0.04 1.64 1.36 1z75A1 LEU 646 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 1z75A1 LEU 646 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1z75A1 ASP 647 H 0.13 0.55 -0.16 -0.55 8.40 8.36 1z75A1 ASP 647 HA 0.07 0.03 0.39 -0.75 4.63 4.36 1z75A1 ASP 647 HB2 0.22 0.08 0.15 -0.04 2.71 3.12 1z75A1 ASP 647 HB3 0.18 0.01 0.21 -0.04 2.70 3.06 1z75A1 PHE 648 H 0.30 0.54 -0.15 -0.55 8.34 8.47 1z75A1 PHE 648 HA 0.09 0.06 0.36 -0.75 4.62 4.37 1z75A1 PHE 648 HB2 0.10 0.04 0.13 -0.04 3.15 3.38 1z75A1 PHE 648 HB3 0.12 0.05 0.12 -0.04 3.06 3.30 1z75A1 PHE 648 HD2 0.06 0.05 -0.08 -0.04 7.28 7.27 1z75A1 PHE 648 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 1z75A1 PHE 648 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 1z75A1 PHE 649 H 0.36 0.38 -0.27 -0.55 8.34 8.25 1z75A1 PHE 649 HA 0.08 -0.03 0.40 -0.75 4.62 4.32 1z75A1 PHE 649 HB2 0.08 0.08 0.17 -0.04 3.15 3.44 1z75A1 PHE 649 HB3 -0.03 0.10 0.16 -0.04 3.06 3.24 1z75A1 PHE 649 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.04 1z75A1 PHE 649 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 1z75A1 PHE 649 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1z75A1 LEU 650 H 0.09 0.61 -0.02 -0.55 8.37 8.50 1z75A1 LEU 650 HA 0.06 0.03 0.34 -0.75 4.35 4.02 1z75A1 LEU 650 HB2 -0.23 0.04 0.08 -0.04 1.64 1.49 1z75A1 LEU 650 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.62 1z75A1 LEU 650 HG -0.15 0.18 0.10 -0.04 1.64 1.72 1z75A1 LEU 650 HD13 -0.41 -0.03 -0.08 -0.04 0.93 0.37 1z75A1 LEU 650 HD23 -0.52 -0.01 -0.05 -0.04 0.89 0.26 1z75A1 ARG 651 H -0.01 0.40 -0.32 -0.55 8.46 7.98 1z75A1 ARG 651 HA 0.05 0.10 0.54 -0.75 4.34 4.28 1z75A1 ARG 651 HB2 -0.09 0.06 0.10 -0.04 1.90 1.92 1z75A1 ARG 651 HB3 -0.05 -0.06 0.07 -0.04 1.80 1.72 1z75A1 ARG 651 HG2 0.12 -0.03 0.01 -0.04 1.67 1.74 1z75A1 ARG 651 HG3 0.17 0.05 0.03 -0.04 1.67 1.88 1z75A1 ARG 651 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.19 1z75A1 ARG 651 HD3 0.05 -0.03 -0.00 -0.04 3.22 3.20 1z75A1 THR 652 H -0.20 0.37 -0.24 -0.55 8.28 7.67 1z75A1 THR 652 HA -0.21 0.11 0.72 -0.75 4.39 4.25 1z75A1 THR 652 HB -0.35 0.02 0.08 -0.04 4.32 4.02 1z75A1 THR 652 HG23 -0.16 -0.05 0.06 -0.04 1.22 1.03 1z75A1 VAL 653 H -0.03 0.30 -0.20 -0.55 8.24 7.76 1z75A1 VAL 653 HA -0.07 -0.06 0.49 -0.75 4.13 3.73 1z75A1 VAL 653 HB 0.25 0.15 0.07 -0.04 2.12 2.55 1z75A1 VAL 653 HG13 0.19 -0.03 -0.24 -0.04 0.97 0.84 1z75A1 VAL 653 HG23 0.09 0.08 -0.01 -0.04 0.95 1.07 1z75A1 ASP 654 H -0.02 0.09 0.17 -0.55 8.40 8.09 1z75A1 ASP 654 HA -0.04 0.14 0.67 -0.75 4.63 4.66 1z75A1 LEU 655 H -0.07 0.27 0.12 -0.55 8.37 8.14 1z75A1 LEU 655 HA -0.04 0.14 0.41 -0.75 4.35 4.11 1z75A1 LEU 655 HB2 -0.15 -0.05 0.07 -0.04 1.64 1.48 1z75A1 LEU 655 HB3 -0.16 0.05 0.19 -0.04 1.64 1.68 1z75A1 LEU 655 HG -0.13 0.09 0.05 -0.04 1.64 1.61 1z75A1 LEU 655 HD13 -0.55 -0.01 0.05 -0.04 0.93 0.38 1z75A1 LEU 655 HD23 -0.24 0.03 -0.03 -0.04 0.89 0.61 1z75A1 THR 656 H -0.03 0.01 -1.00 -0.55 8.28 6.71 1z75A1 THR 656 HA -0.02 0.22 0.54 -0.75 4.39 4.38 1z75A1 THR 656 HB -0.03 -0.03 -0.05 -0.04 4.32 4.17 1z75A1 THR 656 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18