============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 8 1.040 18.018 8.983 37.345 -99.200 -91.000 TRP6 8 1.020 19.622 7.841 36.032 -99.200 -91.000 TRP 9 1.040 11.544 11.570 39.994 -99.200 -91.000 TRP6 9 1.020 10.646 9.461 40.647 -99.200 -91.000 HIS 15 0.900 18.826 13.725 36.069 -99.200 -91.000 PHE 25 1.000 25.950 -3.247 37.925 -99.200 -91.000 HIS 26 0.900 30.798 -1.485 31.575 -99.200 -91.000 HIS 29 0.900 28.891 -6.502 38.713 -99.200 -91.000 TYR 38 0.840 20.194 11.249 32.432 -99.200 -91.000 TRP 41 1.040 6.960 14.855 39.330 -99.200 -91.000 TRP6 41 1.020 6.790 12.574 39.975 -99.200 -91.000 HIS 44 0.900 10.851 9.300 34.903 -99.200 -91.000 TRP 65 1.040 3.129 4.221 48.975 -99.200 -91.000 TRP6 65 1.020 1.599 5.996 49.378 -99.200 -91.000 TRP 67 1.040 4.167 6.690 39.986 -99.200 -91.000 TRP6 67 1.020 6.288 6.729 38.930 -99.200 -91.000 PHE 71 1.000 2.468 2.599 35.877 -99.200 -91.000 PHE 78 1.000 6.305 -1.422 38.772 -99.200 -91.000 TYR 79 0.840 11.423 -11.024 38.352 -99.200 -91.000 PHE 82 1.000 8.936 -10.866 49.558 -99.200 -91.000 PHE 93 1.000 16.750 -2.157 51.455 -99.200 -91.000 PHE 119 1.000 4.426 24.643 56.285 -99.200 -91.000 TYR 120 0.840 12.946 21.566 54.560 -99.200 -91.000 PHE 121 1.000 8.934 28.634 56.788 -99.200 -91.000 TRP 126 1.040 10.444 33.307 56.078 -99.200 -91.000 TRP6 126 1.020 8.444 33.462 57.314 -99.200 -91.000 TYR 133 0.840 12.385 30.680 60.055 -99.200 -91.000 TRP 137 1.040 -2.367 24.506 60.958 -99.200 -91.000 TRP6 137 1.020 -1.648 23.918 58.787 -99.200 -91.000 PHE 147 1.000 7.774 36.968 54.082 -99.200 -91.000 TYR 155 0.840 10.557 40.640 48.631 -99.200 -91.000 TYR 156 0.840 3.000 36.341 46.846 -99.200 -91.000 HIS 162 0.900 -1.417 21.324 40.515 -99.200 -91.000 TYR 172 0.840 -6.920 23.944 59.479 -99.200 -91.000 TYR 177 0.840 -13.319 18.975 60.798 -99.200 -91.000 PHE 189 1.000 -11.471 12.834 47.315 -99.200 -91.000 TYR 191 0.840 -11.478 15.823 53.978 -99.200 -91.000 TRP 196 1.040 -14.695 17.360 49.790 -99.200 -91.000 TRP6 196 1.020 -12.346 17.318 49.551 -99.200 -91.000 PHE 199 1.000 -8.573 20.448 51.056 -99.200 -91.000 PHE 200 1.000 -11.464 22.869 46.823 -99.200 -91.000 TYR 203 0.840 -6.129 28.167 46.577 -99.200 -91.000 HIS 210 0.900 1.086 39.060 48.931 -99.200 -91.000 TYR 217 0.840 2.700 37.278 41.430 -99.200 -91.000 TYR 218 0.840 3.758 28.558 40.158 -99.200 -91.000 PHE 221 1.000 6.766 35.556 38.522 -99.200 -91.000 TYR 227 0.840 13.472 22.377 40.517 -99.200 -91.000 TRP 232 1.040 13.504 28.404 44.798 -99.200 -91.000 TRP6 232 1.020 12.452 28.020 46.879 -99.200 -91.000 TRP 237 1.040 7.279 33.636 44.425 -99.200 -91.000 TRP6 237 1.020 6.844 32.258 42.534 -99.200 -91.000 TYR 241 0.840 3.194 20.826 53.557 -99.200 -91.000 TRP 243 1.040 7.615 15.211 48.235 -99.200 -91.000 TRP6 243 1.020 6.067 14.097 49.646 -99.200 -91.000 TYR 250 0.840 12.083 21.960 45.394 -99.200 -91.000 TYR 265 0.840 3.643 19.830 59.648 -99.200 -91.000 PHE 277 1.000 1.342 11.903 50.288 -99.200 -91.000 PHE 278 1.000 6.744 8.400 57.548 -99.200 -91.000 HIS 292 0.900 19.243 -9.706 30.147 -99.200 -91.000 PHE 302 1.000 27.677 -0.489 42.318 -99.200 -91.000 HIS 353 0.900 4.693 9.694 62.241 -99.200 -91.000 TYR 360 0.840 -6.391 3.795 45.231 -99.200 -91.000 PHE 361 1.000 -3.992 13.775 49.702 -99.200 -91.000 PHE 370 1.000 -6.192 21.424 45.735 -99.200 -91.000 TYR 376 0.840 -12.750 25.027 36.795 -99.200 -91.000 TYR 379 0.840 -6.352 31.983 35.880 -99.200 -91.000 TYR 390 0.840 -15.008 20.742 38.491 -99.200 -91.000 PHE 391 1.000 -10.816 17.787 44.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uvhA1 GLU 27 HA -0.02 0.04 0.30 -0.75 4.29 3.86 2uvhA1 GLU 27 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 2uvhA1 GLU 27 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 2uvhA1 GLU 27 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 2uvhA1 GLU 27 HG3 0.00 -0.02 0.05 -0.04 2.34 2.32 2uvhA1 VAL 28 H -0.05 0.85 0.35 -0.55 8.24 8.85 2uvhA1 VAL 28 HA -0.24 0.13 0.77 -0.75 4.13 4.03 2uvhA1 VAL 28 HB -0.13 0.01 0.09 -0.04 2.12 2.05 2uvhA1 VAL 28 HG13 -0.59 -0.04 -0.21 -0.04 0.97 0.08 2uvhA1 VAL 28 HG23 -0.20 0.03 -0.16 -0.04 0.95 0.58 2uvhA1 ASN 29 H -0.11 0.21 0.19 -0.55 8.53 8.28 2uvhA1 ASN 29 HA 0.00 0.21 1.08 -0.75 4.76 5.29 2uvhA1 ASN 29 HB2 0.04 -0.01 0.16 -0.04 2.88 3.03 2uvhA1 ASN 29 HB3 0.03 0.00 0.02 -0.04 2.79 2.80 2uvhA1 ASN 29 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 2uvhA1 ASN 29 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.72 2uvhA1 LEU 30 H 0.03 0.91 0.39 -0.55 8.37 9.16 2uvhA1 LEU 30 HA 0.09 0.05 0.89 -0.75 4.35 4.62 2uvhA1 LEU 30 HB2 0.06 0.16 0.13 -0.04 1.64 1.95 2uvhA1 LEU 30 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 2uvhA1 LEU 30 HG 0.02 0.03 -0.24 -0.04 1.64 1.41 2uvhA1 LEU 30 HD13 0.02 0.00 -0.24 -0.04 0.93 0.68 2uvhA1 LEU 30 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 2uvhA1 ARG 31 H 0.06 0.07 0.28 -0.55 8.46 8.32 2uvhA1 ARG 31 HA 0.06 0.36 0.94 -0.75 4.34 4.95 2uvhA1 ARG 31 HB2 0.04 -0.18 0.16 -0.04 1.90 1.88 2uvhA1 ARG 31 HB3 0.04 0.06 -0.00 -0.04 1.80 1.86 2uvhA1 ARG 31 HG2 0.03 0.04 -0.02 -0.04 1.67 1.67 2uvhA1 ARG 31 HG3 0.03 0.00 -0.09 -0.04 1.67 1.57 2uvhA1 ARG 31 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 2uvhA1 ARG 31 HD3 0.00 0.01 -0.06 -0.04 3.22 3.12 2uvhA1 MET 32 H 0.11 0.69 0.30 -0.55 8.47 9.03 2uvhA1 MET 32 HA 0.13 0.35 1.04 -0.75 4.52 5.28 2uvhA1 MET 32 HB2 0.10 -0.04 -0.16 -0.04 2.15 2.00 2uvhA1 MET 32 HB3 0.26 -0.03 -0.01 -0.04 2.03 2.21 2uvhA1 MET 32 HG2 0.39 0.04 -0.39 -0.04 2.63 2.64 2uvhA1 MET 32 HG3 0.13 0.00 -0.13 -0.04 2.56 2.52 2uvhA1 MET 32 HE3 -0.10 -0.01 -0.18 -0.04 2.10 1.78 2uvhA1 SER 33 H 0.19 0.40 0.38 -0.55 8.46 8.88 2uvhA1 SER 33 HA 0.11 0.30 1.21 -0.75 4.49 5.36 2uvhA1 SER 33 HB2 0.28 0.03 0.15 -0.04 3.95 4.37 2uvhA1 SER 33 HB3 0.08 -0.03 0.12 -0.04 3.93 4.06 2uvhA1 TRP 34 H -0.03 0.62 0.44 -0.55 7.97 8.45 2uvhA1 TRP 34 HA 0.10 0.02 0.38 -0.75 4.62 4.37 2uvhA1 TRP 34 HB2 -0.22 0.01 0.17 -0.04 3.23 3.15 2uvhA1 TRP 34 HB3 -0.03 0.09 -0.05 -0.04 3.23 3.19 2uvhA1 TRP 34 HD1 -0.04 0.24 -0.42 -0.04 7.22 6.96 2uvhA1 TRP 34 HE1 0.45 -0.08 -0.33 -0.04 10.20 10.19 2uvhA1 TRP 34 HE3 0.05 0.00 -0.48 -0.04 7.59 7.11 2uvhA1 TRP 34 HZ2 -0.51 0.04 -0.05 -0.04 7.44 6.89 2uvhA1 TRP 34 HZ3 0.04 0.03 -0.15 -0.04 7.13 7.01 2uvhA1 TRP 34 HH2 -0.11 0.02 -0.15 -0.04 7.19 6.90 2uvhA1 TRP 35 H -0.14 0.14 0.15 -0.55 7.97 7.58 2uvhA1 TRP 35 HA 0.03 0.44 0.86 -0.75 4.62 5.19 2uvhA1 TRP 35 HB2 0.11 -0.03 -0.37 -0.04 3.23 2.90 2uvhA1 TRP 35 HB3 -0.74 -0.01 -0.08 -0.04 3.23 2.36 2uvhA1 TRP 35 HD1 0.31 -0.15 -0.18 -0.04 7.22 7.16 2uvhA1 TRP 35 HE1 -0.00 -0.02 -0.08 -0.04 10.20 10.07 2uvhA1 TRP 35 HE3 0.04 0.03 -0.11 -0.04 7.59 7.51 2uvhA1 TRP 35 HZ2 -0.19 0.07 -0.04 -0.04 7.44 7.24 2uvhA1 TRP 35 HZ3 0.02 0.11 -0.45 -0.04 7.13 6.76 2uvhA1 TRP 35 HH2 -0.31 0.06 -0.36 -0.04 7.19 6.55 2uvhA1 GLY 36 H 0.50 0.43 0.35 -0.55 8.43 9.16 2uvhA1 GLY 36 HA2 0.25 -0.07 0.25 -0.51 4.01 3.94 2uvhA1 GLY 36 HA3 0.01 0.21 0.76 -0.51 4.01 4.47 2uvhA1 GLY 37 H -0.09 0.12 0.18 -0.55 8.43 8.09 2uvhA1 GLY 37 HA2 -0.03 0.14 0.63 -0.51 4.01 4.24 2uvhA1 GLY 37 HA3 -0.12 0.04 0.40 -0.51 4.01 3.83 2uvhA1 ASN 38 H -0.01 0.21 0.15 -0.55 8.53 8.33 2uvhA1 ASN 38 HA 0.02 0.12 0.42 -0.75 4.76 4.57 2uvhA1 ASN 38 HB2 0.14 0.05 0.10 -0.04 2.88 3.13 2uvhA1 ASN 38 HB3 0.06 0.02 0.09 -0.04 2.79 2.91 2uvhA1 ASN 38 HD21 0.12 0.07 -0.02 -0.04 7.03 7.15 2uvhA1 ASN 38 HD22 0.21 -0.04 0.06 -0.04 7.74 7.93 2uvhA1 GLY 39 H -0.05 0.07 -0.16 -0.55 8.43 7.75 2uvhA1 GLY 39 HA2 -0.01 0.14 0.46 -0.51 4.01 4.08 2uvhA1 GLY 39 HA3 -0.04 0.07 0.26 -0.51 4.01 3.78 2uvhA1 ARG 40 H -0.12 0.01 -0.25 -0.55 8.46 7.55 2uvhA1 ARG 40 HA -0.12 0.12 0.50 -0.75 4.34 4.08 2uvhA1 ARG 40 HB2 -0.14 0.10 0.15 -0.04 1.90 1.97 2uvhA1 ARG 40 HB3 -0.13 -0.06 0.09 -0.04 1.80 1.66 2uvhA1 ARG 40 HG2 -0.14 -0.01 -0.34 -0.04 1.67 1.14 2uvhA1 ARG 40 HG3 -0.25 0.02 -0.03 -0.04 1.67 1.36 2uvhA1 ARG 40 HD2 -0.10 -0.02 0.19 -0.04 3.22 3.25 2uvhA1 ARG 40 HD3 -0.29 0.01 0.02 -0.04 3.22 2.92 2uvhA1 HIS 41 H -0.17 0.43 -0.16 -0.55 8.41 7.96 2uvhA1 HIS 41 HA 0.40 0.04 0.36 -0.75 4.63 4.68 2uvhA1 HIS 41 HB2 0.05 0.06 0.03 -0.04 3.26 3.36 2uvhA1 HIS 41 HB3 -0.26 -0.01 -0.07 -0.04 3.20 2.82 2uvhA1 HIS 41 HD2 0.22 -0.06 -0.17 -0.04 6.97 6.91 2uvhA1 HIS 41 HE1 0.19 0.08 -0.25 -0.04 7.75 7.73 2uvhA1 GLN 42 H 0.06 0.53 -0.32 -0.55 8.47 8.19 2uvhA1 GLN 42 HA 0.05 0.01 0.29 -0.75 4.36 3.95 2uvhA1 GLN 42 HB2 0.00 0.12 0.19 -0.04 2.15 2.43 2uvhA1 GLN 42 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.95 2uvhA1 GLN 42 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 2uvhA1 GLN 42 HG3 0.06 0.27 0.05 -0.04 2.39 2.74 2uvhA1 GLN 42 HE21 0.03 0.00 -0.07 -0.04 6.97 6.90 2uvhA1 GLN 42 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.55 2uvhA1 VAL 43 H -0.05 0.44 -0.02 -0.55 8.24 8.06 2uvhA1 VAL 43 HA -0.05 0.03 0.48 -0.75 4.13 3.85 2uvhA1 VAL 43 HB -0.09 0.37 0.10 -0.04 2.12 2.46 2uvhA1 VAL 43 HG13 -0.05 -0.00 0.07 -0.04 0.97 0.95 2uvhA1 VAL 43 HG23 -0.15 0.02 0.02 -0.04 0.95 0.80 2uvhA1 THR 44 H -0.19 0.41 -0.36 -0.55 8.28 7.58 2uvhA1 THR 44 HA -0.33 0.06 0.36 -0.75 4.39 3.72 2uvhA1 THR 44 HB -0.93 0.07 0.01 -0.04 4.32 3.44 2uvhA1 THR 44 HG23 -1.42 -0.02 -0.13 -0.04 1.22 -0.39 2uvhA1 LEU 45 H -0.06 0.47 -0.23 -0.55 8.37 8.00 2uvhA1 LEU 45 HA 0.06 0.01 0.40 -0.75 4.35 4.06 2uvhA1 LEU 45 HB2 0.03 0.19 0.17 -0.04 1.64 1.99 2uvhA1 LEU 45 HB3 0.06 -0.05 -0.01 -0.04 1.64 1.60 2uvhA1 LEU 45 HG 0.09 0.12 0.03 -0.04 1.64 1.83 2uvhA1 LEU 45 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2uvhA1 LEU 45 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.04 2uvhA1 LYS 46 H -0.01 0.40 -0.20 -0.55 8.42 8.05 2uvhA1 LYS 46 HA 0.04 0.05 0.60 -0.75 4.32 4.25 2uvhA1 LYS 46 HB2 0.03 -0.04 0.07 -0.04 1.87 1.88 2uvhA1 LYS 46 HB3 0.01 0.06 0.10 -0.04 1.79 1.93 2uvhA1 LYS 46 HG2 -0.02 -0.00 0.14 -0.04 1.46 1.54 2uvhA1 LYS 46 HG3 -0.00 0.06 0.03 -0.04 1.46 1.51 2uvhA1 LYS 46 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2uvhA1 LYS 46 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2uvhA1 LYS 46 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2uvhA1 LYS 46 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.89 2uvhA1 ALA 47 H -0.01 0.56 -0.15 -0.55 8.40 8.25 2uvhA1 ALA 47 HA 0.20 -0.01 0.43 -0.75 4.34 4.21 2uvhA1 ALA 47 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2uvhA1 LEU 48 H 0.03 0.54 -0.20 -0.55 8.37 8.19 2uvhA1 LEU 48 HA 0.09 0.01 0.48 -0.75 4.35 4.18 2uvhA1 LEU 48 HB2 0.08 0.09 0.08 -0.04 1.64 1.85 2uvhA1 LEU 48 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 2uvhA1 LEU 48 HG -0.07 0.27 0.01 -0.04 1.64 1.81 2uvhA1 LEU 48 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.94 2uvhA1 LEU 48 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.68 2uvhA1 GLU 49 H 0.08 0.45 -0.22 -0.55 8.60 8.36 2uvhA1 GLU 49 HA 0.11 0.03 0.59 -0.75 4.29 4.26 2uvhA1 GLU 49 HB2 0.07 -0.06 0.12 -0.04 2.09 2.18 2uvhA1 GLU 49 HB3 0.07 0.11 0.17 -0.04 1.99 2.30 2uvhA1 GLU 49 HG2 0.06 0.17 0.24 -0.04 2.34 2.78 2uvhA1 GLU 49 HG3 0.06 -0.04 -0.08 -0.04 2.34 2.24 2uvhA1 GLU 50 H 0.12 0.57 -0.11 -0.55 8.60 8.63 2uvhA1 GLU 50 HA 0.06 0.02 0.49 -0.75 4.29 4.11 2uvhA1 GLU 50 HB2 0.34 0.11 0.08 -0.04 2.09 2.57 2uvhA1 GLU 50 HB3 0.27 -0.09 -0.04 -0.04 1.99 2.10 2uvhA1 GLU 50 HG2 0.09 -0.05 0.00 -0.04 2.34 2.34 2uvhA1 GLU 50 HG3 0.10 0.13 0.03 -0.04 2.34 2.56 2uvhA1 PHE 51 H 0.03 0.51 -0.18 -0.55 8.34 8.15 2uvhA1 PHE 51 HA -0.88 -0.02 0.49 -0.75 4.62 3.45 2uvhA1 PHE 51 HB2 -0.99 -0.02 0.07 -0.04 3.15 2.18 2uvhA1 PHE 51 HB3 -0.23 0.10 0.14 -0.04 3.06 3.03 2uvhA1 PHE 51 HD2 -0.47 0.01 -0.09 -0.04 7.28 6.69 2uvhA1 PHE 51 HE2 -0.20 0.00 -0.21 -0.04 7.38 6.93 2uvhA1 PHE 51 HZ -0.30 -0.01 -0.10 -0.04 7.32 6.87 2uvhA1 HIS 52 H 0.14 0.55 -0.14 -0.55 8.41 8.41 2uvhA1 HIS 52 HA -0.18 0.22 0.46 -0.75 4.63 4.37 2uvhA1 HIS 52 HB2 0.04 -0.01 0.17 -0.04 3.26 3.41 2uvhA1 HIS 52 HB3 -0.00 0.03 0.17 -0.04 3.20 3.35 2uvhA1 HIS 52 HD2 -0.01 -0.03 -0.09 -0.04 6.97 6.80 2uvhA1 HIS 52 HE1 -0.02 0.09 -0.02 -0.04 7.75 7.76 2uvhA1 LYS 53 H -0.02 0.56 -0.12 -0.55 8.42 8.28 2uvhA1 LYS 53 HA -0.19 -0.02 0.47 -0.75 4.32 3.83 2uvhA1 LYS 53 HB2 -0.01 0.16 0.17 -0.04 1.87 2.14 2uvhA1 LYS 53 HB3 -0.06 0.07 0.10 -0.04 1.79 1.86 2uvhA1 LYS 53 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.35 2uvhA1 LYS 53 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.39 2uvhA1 LYS 53 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2uvhA1 LYS 53 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2uvhA1 LYS 53 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 2uvhA1 LYS 53 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2uvhA1 GLN 54 H -0.22 0.55 -0.21 -0.55 8.47 8.05 2uvhA1 GLN 54 HA -0.28 -0.00 0.55 -0.75 4.36 3.86 2uvhA1 GLN 54 HB2 -0.39 0.12 0.16 -0.04 2.15 1.98 2uvhA1 GLN 54 HB3 -0.52 -0.10 0.08 -0.04 2.02 1.44 2uvhA1 GLN 54 HG2 -0.08 -0.05 0.03 -0.04 2.40 2.25 2uvhA1 GLN 54 HG3 -0.03 0.20 0.06 -0.04 2.39 2.58 2uvhA1 GLN 54 HE21 0.31 -0.15 0.00 -0.04 6.97 7.09 2uvhA1 GLN 54 HE22 0.25 0.03 -0.03 -0.04 7.69 7.90 2uvhA1 HIS 55 H -0.40 0.35 -0.41 -0.55 8.41 7.41 2uvhA1 HIS 55 HA -0.25 0.10 0.81 -0.75 4.63 4.54 2uvhA1 HIS 55 HB2 -0.69 0.04 0.19 -0.04 3.26 2.75 2uvhA1 HIS 55 HB3 -0.30 -0.12 0.09 -0.04 3.20 2.83 2uvhA1 HIS 55 HD2 -0.15 -0.04 0.00 -0.04 6.97 6.73 2uvhA1 HIS 55 HE1 -0.04 -0.07 -0.05 -0.04 7.75 7.55 2uvhA1 PRO 56 HA -0.61 0.16 0.35 -0.51 4.44 3.82 2uvhA1 PRO 56 HB2 -0.12 -0.04 0.00 -0.04 2.28 2.08 2uvhA1 PRO 56 HB3 -0.21 -0.02 0.10 -0.04 2.02 1.86 2uvhA1 PRO 56 HG2 -0.14 -0.05 0.06 -0.04 2.03 1.86 2uvhA1 PRO 56 HG3 -0.23 0.16 0.09 -0.04 2.03 2.00 2uvhA1 PRO 56 HD2 -0.15 -0.01 0.12 -0.04 3.68 3.59 2uvhA1 PRO 56 HD3 -0.24 0.28 -0.21 -0.04 3.65 3.43 2uvhA1 ASN 57 H -0.07 0.07 -0.38 -0.55 8.53 7.60 2uvhA1 ASN 57 HA -0.00 0.12 0.64 -0.75 4.76 4.76 2uvhA1 ASN 57 HB2 -0.02 0.07 0.15 -0.04 2.88 3.04 2uvhA1 ASN 57 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.75 2uvhA1 ASN 57 HD21 -0.02 -0.06 -0.08 -0.04 7.03 6.83 2uvhA1 ASN 57 HD22 -0.03 0.13 -0.04 -0.04 7.74 7.76 2uvhA1 ILE 58 H -0.00 0.73 -0.21 -0.55 8.25 8.22 2uvhA1 ILE 58 HA 0.01 0.21 1.11 -0.75 4.18 4.75 2uvhA1 ILE 58 HB -0.09 0.08 0.10 -0.04 1.89 1.94 2uvhA1 ILE 58 HG12 -0.04 -0.02 -0.11 -0.04 1.49 1.28 2uvhA1 ILE 58 HG13 -0.05 -0.11 -0.32 -0.04 1.21 0.68 2uvhA1 ILE 58 HG23 0.19 -0.03 -0.21 -0.04 0.93 0.84 2uvhA1 ILE 58 HD13 -0.16 -0.01 -0.05 -0.04 0.88 0.62 2uvhA1 ASN 59 H 0.03 0.82 0.39 -0.55 8.53 9.23 2uvhA1 ASN 59 HA 0.01 0.16 0.91 -0.75 4.76 5.08 2uvhA1 ASN 59 HB2 0.00 -0.07 0.11 -0.04 2.88 2.88 2uvhA1 ASN 59 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.69 2uvhA1 ASN 59 HD21 0.04 0.04 -0.12 -0.04 7.03 6.94 2uvhA1 ASN 59 HD22 0.01 -0.04 -0.12 -0.04 7.74 7.54 2uvhA1 VAL 60 H 0.03 0.24 0.11 -0.55 8.24 8.08 2uvhA1 VAL 60 HA 0.06 0.27 0.99 -0.75 4.13 4.69 2uvhA1 VAL 60 HB 0.10 -0.02 0.05 -0.04 2.12 2.20 2uvhA1 VAL 60 HG13 0.08 -0.03 -0.32 -0.04 0.97 0.67 2uvhA1 VAL 60 HG23 0.09 0.01 -0.23 -0.04 0.95 0.78 2uvhA1 LYS 61 H 0.05 0.71 0.27 -0.55 8.42 8.89 2uvhA1 LYS 61 HA 0.05 0.10 0.91 -0.75 4.32 4.63 2uvhA1 LYS 61 HB2 0.03 0.05 0.19 -0.04 1.87 2.09 2uvhA1 LYS 61 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 2uvhA1 LYS 61 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2uvhA1 LYS 61 HG3 0.02 0.02 0.08 -0.04 1.46 1.53 2uvhA1 LYS 61 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.50 2uvhA1 LYS 61 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2uvhA1 LYS 61 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 2uvhA1 LYS 61 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2uvhA1 ALA 62 H 0.10 0.18 0.17 -0.55 8.40 8.30 2uvhA1 ALA 62 HA 0.22 0.24 0.70 -0.75 4.34 4.75 2uvhA1 ALA 62 HB3 0.33 0.00 0.00 -0.04 1.41 1.71 2uvhA1 GLU 63 H -0.06 0.57 0.33 -0.55 8.60 8.89 2uvhA1 GLU 63 HA -0.24 0.12 0.85 -0.75 4.29 4.26 2uvhA1 GLU 63 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.10 2uvhA1 GLU 63 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.85 2uvhA1 GLU 63 HG2 -0.08 0.04 -0.09 -0.04 2.34 2.17 2uvhA1 GLU 63 HG3 -0.03 -0.02 -0.52 -0.04 2.34 1.73 2uvhA1 TYR 64 H -0.74 0.27 0.16 -0.55 8.29 7.43 2uvhA1 TYR 64 HA -0.56 0.41 1.20 -0.75 4.56 4.85 2uvhA1 TYR 64 HB2 -1.35 0.03 -0.07 -0.04 3.06 1.62 2uvhA1 TYR 64 HB3 -2.73 -0.02 -0.25 -0.04 2.98 -0.05 2uvhA1 TYR 64 HD2 -1.06 -0.05 -0.28 -0.04 7.15 5.72 2uvhA1 TYR 64 HE2 -0.14 0.00 -0.07 -0.04 6.85 6.61 2uvhA1 THR 65 H 0.05 0.47 0.40 -0.55 8.28 8.65 2uvhA1 THR 65 HA 0.03 0.12 0.63 -0.75 4.39 4.42 2uvhA1 THR 65 HB 0.10 -0.09 0.18 -0.04 4.32 4.47 2uvhA1 THR 65 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.90 2uvhA1 GLY 66 H 0.23 0.11 0.17 -0.55 8.43 8.39 2uvhA1 GLY 66 HA2 0.41 0.20 0.75 -0.51 4.01 4.86 2uvhA1 GLY 66 HA3 0.31 -0.02 0.40 -0.51 4.01 4.19 2uvhA1 TRP 67 H 0.55 0.10 0.15 -0.55 7.97 8.23 2uvhA1 TRP 67 HA -0.10 0.10 0.41 -0.75 4.62 4.27 2uvhA1 TRP 67 HB2 0.09 0.05 0.11 -0.04 3.23 3.43 2uvhA1 TRP 67 HB3 0.13 -0.05 0.14 -0.04 3.23 3.40 2uvhA1 TRP 67 HD1 0.07 -0.01 -0.09 -0.04 7.22 7.15 2uvhA1 TRP 67 HE1 0.05 0.01 -0.04 -0.04 10.20 10.18 2uvhA1 TRP 67 HE3 -2.24 0.03 0.00 -0.04 7.59 5.33 2uvhA1 TRP 67 HZ2 0.09 0.03 -0.02 -0.04 7.44 7.51 2uvhA1 TRP 67 HZ3 -1.88 0.06 -0.05 -0.04 7.13 5.22 2uvhA1 TRP 67 HH2 0.10 0.01 -0.01 -0.04 7.19 7.25 2uvhA1 ASP 68 H 0.25 0.03 -0.10 -0.55 8.40 8.04 2uvhA1 ASP 68 HA -0.15 -0.03 0.39 -0.75 4.63 4.08 2uvhA1 ASP 68 HB2 0.16 -0.02 0.11 -0.04 2.71 2.92 2uvhA1 ASP 68 HB3 0.10 0.02 0.09 -0.04 2.70 2.87 2uvhA1 GLY 69 H -0.21 0.09 0.20 -0.55 8.43 7.96 2uvhA1 GLY 69 HA2 -0.16 -0.02 0.37 -0.51 4.01 3.69 2uvhA1 GLY 69 HA3 -0.09 0.18 0.47 -0.51 4.01 4.05 2uvhA1 HIS 70 H -0.27 0.55 -0.30 -0.55 8.41 7.85 2uvhA1 HIS 70 HA -0.12 0.11 0.33 -0.75 4.63 4.20 2uvhA1 HIS 70 HB2 -0.03 0.28 0.04 -0.04 3.26 3.50 2uvhA1 HIS 70 HB3 -0.38 -0.09 0.09 -0.04 3.20 2.79 2uvhA1 HIS 70 HD2 0.51 -0.04 -0.24 -0.04 6.97 7.16 2uvhA1 HIS 70 HE1 0.13 0.14 -0.09 -0.04 7.75 7.89 2uvhA1 LEU 71 H -0.57 0.13 0.00 -0.55 8.37 7.39 2uvhA1 LEU 71 HA -0.78 0.12 0.47 -0.75 4.35 3.41 2uvhA1 LEU 71 HB2 -0.67 0.02 0.09 -0.04 1.64 1.04 2uvhA1 LEU 71 HB3 -0.48 -0.06 0.06 -0.04 1.64 1.12 2uvhA1 LEU 71 HG -0.42 0.03 -0.31 -0.04 1.64 0.89 2uvhA1 LEU 71 HD13 -1.30 0.00 0.04 -0.04 0.93 -0.37 2uvhA1 LEU 71 HD23 -0.31 0.01 -0.03 -0.04 0.89 0.52 2uvhA1 SER 72 H -0.30 -0.00 -0.41 -0.55 8.46 7.21 2uvhA1 SER 72 HA -0.17 0.06 0.33 -0.75 4.49 3.96 2uvhA1 SER 72 HB2 -0.14 -0.03 0.05 -0.04 3.95 3.79 2uvhA1 SER 72 HB3 -0.17 -0.01 0.10 -0.04 3.93 3.81 2uvhA1 ARG 73 H -0.21 0.59 -0.04 -0.55 8.46 8.24 2uvhA1 ARG 73 HA -0.14 0.03 0.54 -0.75 4.34 4.02 2uvhA1 ARG 73 HB2 -0.25 0.09 0.14 -0.04 1.90 1.83 2uvhA1 ARG 73 HB3 -0.18 -0.00 -0.01 -0.04 1.80 1.57 2uvhA1 ARG 73 HG2 -0.11 -0.02 0.03 -0.04 1.67 1.53 2uvhA1 ARG 73 HG3 -0.12 0.02 0.07 -0.04 1.67 1.60 2uvhA1 ARG 73 HD2 -0.11 0.01 -0.04 -0.04 3.22 3.04 2uvhA1 ARG 73 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 2uvhA1 LEU 74 H -0.31 0.53 -0.14 -0.55 8.37 7.90 2uvhA1 LEU 74 HA -0.20 0.02 0.47 -0.75 4.35 3.89 2uvhA1 LEU 74 HB2 -0.27 0.05 0.10 -0.04 1.64 1.48 2uvhA1 LEU 74 HB3 -0.37 0.03 0.14 -0.04 1.64 1.40 2uvhA1 LEU 74 HG -0.48 0.00 -0.17 -0.04 1.64 0.95 2uvhA1 LEU 74 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.82 2uvhA1 LEU 74 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 2uvhA1 THR 75 H -0.15 0.72 -0.07 -0.55 8.28 8.23 2uvhA1 THR 75 HA 0.08 0.02 0.49 -0.75 4.39 4.23 2uvhA1 THR 75 HB -0.06 0.07 0.12 -0.04 4.32 4.41 2uvhA1 THR 75 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.16 2uvhA1 THR 76 H -0.09 0.51 -0.04 -0.55 8.28 8.11 2uvhA1 THR 76 HA -0.06 0.02 0.56 -0.75 4.39 4.16 2uvhA1 THR 76 HB -0.09 0.16 0.16 -0.04 4.32 4.51 2uvhA1 THR 76 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.00 2uvhA1 GLN 77 H -0.11 0.51 -0.18 -0.55 8.47 8.14 2uvhA1 GLN 77 HA -0.07 0.03 0.28 -0.75 4.36 3.84 2uvhA1 GLN 77 HB2 -0.13 0.11 0.12 -0.04 2.15 2.21 2uvhA1 GLN 77 HB3 -0.08 -0.07 -0.41 -0.04 2.02 1.42 2uvhA1 GLN 77 HG2 -0.08 -0.00 -0.08 -0.04 2.40 2.21 2uvhA1 GLN 77 HG3 -0.11 0.20 0.01 -0.04 2.39 2.45 2uvhA1 GLN 77 HE21 -0.06 -0.05 -0.06 -0.04 6.97 6.75 2uvhA1 GLN 77 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.52 2uvhA1 ILE 78 H -0.17 0.69 -0.02 -0.55 8.25 8.20 2uvhA1 ILE 78 HA -0.13 -0.07 0.52 -0.75 4.18 3.75 2uvhA1 ILE 78 HB -0.31 0.08 0.16 -0.04 1.89 1.78 2uvhA1 ILE 78 HG12 -0.28 -0.03 0.06 -0.04 1.49 1.20 2uvhA1 ILE 78 HG13 -0.30 -0.00 0.05 -0.04 1.21 0.92 2uvhA1 ILE 78 HG23 -0.17 0.00 -0.06 -0.04 0.93 0.66 2uvhA1 ILE 78 HD13 -1.03 -0.01 -0.06 -0.04 0.88 -0.26 2uvhA1 ALA 79 H -0.06 0.56 -0.18 -0.55 8.40 8.18 2uvhA1 ALA 79 HA -0.03 0.06 0.60 -0.75 4.34 4.22 2uvhA1 ALA 79 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 2uvhA1 GLY 80 H -0.05 0.32 -0.31 -0.55 8.43 7.83 2uvhA1 GLY 80 HA2 -0.03 0.13 0.79 -0.51 4.01 4.38 2uvhA1 GLY 80 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.73 2uvhA1 GLY 81 H -0.05 0.26 -0.22 -0.55 8.43 7.86 2uvhA1 GLY 81 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 2uvhA1 GLY 81 HA3 -0.03 0.05 0.41 -0.51 4.01 3.93 2uvhA1 THR 82 H -0.05 0.62 -0.04 -0.55 8.28 8.25 2uvhA1 THR 82 HA -0.03 0.26 0.92 -0.75 4.39 4.79 2uvhA1 THR 82 HB -0.03 -0.05 0.11 -0.04 4.32 4.31 2uvhA1 THR 82 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.97 2uvhA1 GLU 83 H -0.05 0.07 -0.24 -0.55 8.60 7.83 2uvhA1 GLU 83 HA -0.04 0.08 0.41 -0.75 4.29 3.99 2uvhA1 GLU 83 HB2 -0.04 0.01 0.04 -0.04 2.09 2.06 2uvhA1 GLU 83 HB3 -0.10 -0.07 -0.11 -0.04 1.99 1.67 2uvhA1 GLU 83 HG2 0.01 0.13 -0.18 -0.04 2.34 2.26 2uvhA1 GLU 83 HG3 -0.03 -0.00 -0.04 -0.04 2.34 2.23 2uvhA1 PRO 84 HA 0.03 0.06 0.40 -0.51 4.44 4.42 2uvhA1 PRO 84 HB2 0.09 0.07 -0.19 -0.04 2.28 2.21 2uvhA1 PRO 84 HB3 0.07 -0.00 -0.30 -0.04 2.02 1.75 2uvhA1 PRO 84 HG2 0.06 -0.01 -0.01 -0.04 2.03 2.03 2uvhA1 PRO 84 HG3 0.02 0.08 -0.05 -0.04 2.03 2.04 2uvhA1 PRO 84 HD2 0.04 0.06 0.07 -0.04 3.68 3.82 2uvhA1 PRO 84 HD3 -0.01 0.14 0.15 -0.04 3.65 3.88 2uvhA1 ASP 85 H 0.05 0.22 0.30 -0.55 8.40 8.42 2uvhA1 ASP 85 HA 0.02 0.01 0.58 -0.75 4.63 4.49 2uvhA1 ASP 85 HB2 0.04 0.13 0.34 -0.04 2.71 3.18 2uvhA1 ASP 85 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 2uvhA1 VAL 86 H 0.06 0.47 0.28 -0.55 8.24 8.50 2uvhA1 VAL 86 HA 0.03 0.36 1.08 -0.75 4.13 4.84 2uvhA1 VAL 86 HB 0.03 -0.04 0.10 -0.04 2.12 2.17 2uvhA1 VAL 86 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 2uvhA1 VAL 86 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.76 2uvhA1 MET 87 H 0.05 0.71 0.24 -0.55 8.47 8.93 2uvhA1 MET 87 HA 0.19 0.15 1.00 -0.75 4.52 5.10 2uvhA1 MET 87 HB2 0.13 -0.04 -0.12 -0.04 2.15 2.08 2uvhA1 MET 87 HB3 0.28 0.12 -0.15 -0.04 2.03 2.24 2uvhA1 MET 87 HG2 0.17 -0.02 -0.07 -0.04 2.63 2.66 2uvhA1 MET 87 HG3 0.13 -0.04 -0.66 -0.04 2.56 1.95 2uvhA1 MET 87 HE3 0.27 0.06 -0.31 -0.04 2.10 2.08 2uvhA1 GLN 88 H 0.24 0.57 0.28 -0.55 8.47 9.01 2uvhA1 GLN 88 HA -0.02 0.31 1.04 -0.75 4.36 4.93 2uvhA1 GLN 88 HB2 -0.02 0.05 0.24 -0.04 2.15 2.39 2uvhA1 GLN 88 HB3 0.09 -0.15 0.25 -0.04 2.02 2.18 2uvhA1 GLN 88 HG2 -0.67 -0.05 -0.08 -0.04 2.40 1.56 2uvhA1 GLN 88 HG3 -0.34 0.09 0.09 -0.04 2.39 2.19 2uvhA1 GLN 88 HE21 -1.26 0.35 0.11 -0.04 6.97 6.13 2uvhA1 GLN 88 HE22 -3.37 -0.08 -0.01 -0.04 7.69 4.18 2uvhA1 THR 89 H -0.02 0.57 0.23 -0.55 8.28 8.51 2uvhA1 THR 89 HA 0.24 0.13 0.74 -0.75 4.39 4.75 2uvhA1 THR 89 HB 0.08 0.01 -0.09 -0.04 4.32 4.27 2uvhA1 THR 89 HG23 -0.05 0.03 -0.35 -0.04 1.22 0.80 2uvhA1 ASN 90 H -1.64 0.17 0.11 -0.55 8.53 6.62 2uvhA1 ASN 90 HA -0.32 0.25 0.84 -0.75 4.76 4.78 2uvhA1 ASN 90 HB2 -2.13 0.00 0.04 -0.04 2.88 0.76 2uvhA1 ASN 90 HB3 -1.36 -0.10 0.02 -0.04 2.79 1.30 2uvhA1 ASN 90 HD21 -0.37 0.04 0.01 -0.04 7.03 6.67 2uvhA1 ASN 90 HD22 0.07 -0.04 -0.00 -0.04 7.74 7.73 2uvhA1 TRP 91 H 0.01 0.31 0.05 -0.55 7.97 7.79 2uvhA1 TRP 91 HA -0.11 0.13 0.34 -0.75 4.62 4.23 2uvhA1 TRP 91 HB2 -0.15 0.03 0.03 -0.04 3.23 3.10 2uvhA1 TRP 91 HB3 -0.17 0.05 0.11 -0.04 3.23 3.18 2uvhA1 TRP 91 HD1 -0.06 0.20 0.07 -0.04 7.22 7.39 2uvhA1 TRP 91 HE1 -0.01 0.07 0.09 -0.04 10.20 10.31 2uvhA1 TRP 91 HE3 0.05 -0.08 -0.09 -0.04 7.59 7.43 2uvhA1 TRP 91 HZ2 0.04 0.10 0.03 -0.04 7.44 7.56 2uvhA1 TRP 91 HZ3 0.53 -0.05 -0.16 -0.04 7.13 7.41 2uvhA1 TRP 91 HH2 0.10 0.04 -0.62 -0.04 7.19 6.68 2uvhA1 ASN 92 H -0.02 0.05 -0.27 -0.55 8.53 7.74 2uvhA1 ASN 92 HA -0.69 0.14 0.34 -0.75 4.76 3.79 2uvhA1 ASN 92 HB2 -0.02 0.18 0.05 -0.04 2.88 3.06 2uvhA1 ASN 92 HB3 0.16 -0.04 0.05 -0.04 2.79 2.92 2uvhA1 ASN 92 HD21 0.47 -0.15 -0.03 -0.04 7.03 7.27 2uvhA1 ASN 92 HD22 0.22 0.29 -0.00 -0.04 7.74 8.21 2uvhA1 TRP 93 H 0.06 0.29 -0.55 -0.55 7.97 7.22 2uvhA1 TRP 93 HA -0.11 0.07 0.58 -0.75 4.62 4.40 2uvhA1 TRP 93 HB2 0.26 0.20 -0.01 -0.04 3.23 3.64 2uvhA1 TRP 93 HB3 0.42 -0.00 0.03 -0.04 3.23 3.63 2uvhA1 TRP 93 HD1 0.05 0.04 -0.27 -0.04 7.22 7.00 2uvhA1 TRP 93 HE1 0.23 -0.00 -0.03 -0.04 10.20 10.36 2uvhA1 TRP 93 HE3 0.37 0.13 0.01 -0.04 7.59 8.06 2uvhA1 TRP 93 HZ2 -0.42 -0.05 -0.02 -0.04 7.44 6.90 2uvhA1 TRP 93 HZ3 0.38 0.25 0.07 -0.04 7.13 7.80 2uvhA1 TRP 93 HH2 0.23 0.04 -0.11 -0.04 7.19 7.31 2uvhA1 LEU 94 H 0.01 0.37 -0.27 -0.55 8.37 7.94 2uvhA1 LEU 94 HA 0.29 -0.00 0.34 -0.75 4.35 4.22 2uvhA1 LEU 94 HB2 -0.16 0.13 0.04 -0.04 1.64 1.61 2uvhA1 LEU 94 HB3 0.04 0.02 -0.10 -0.04 1.64 1.56 2uvhA1 LEU 94 HG 0.03 -0.02 -0.00 -0.04 1.64 1.60 2uvhA1 LEU 94 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2uvhA1 LEU 94 HD23 0.18 -0.02 -0.16 -0.04 0.89 0.85 2uvhA1 PRO 95 HA -0.02 0.10 0.41 -0.51 4.44 4.43 2uvhA1 PRO 95 HB2 -0.14 0.05 -0.12 -0.04 2.28 2.02 2uvhA1 PRO 95 HB3 -0.08 0.06 0.01 -0.04 2.02 1.97 2uvhA1 PRO 95 HG2 -0.72 -0.03 -0.11 -0.04 2.03 1.14 2uvhA1 PRO 95 HG3 -0.44 0.05 -0.04 -0.04 2.03 1.56 2uvhA1 PRO 95 HD2 -0.22 0.32 -0.37 -0.04 3.68 3.36 2uvhA1 PRO 95 HD3 -0.34 0.15 -0.03 -0.04 3.65 3.39 2uvhA1 ILE 96 H -0.10 0.15 -0.37 -0.55 8.25 7.37 2uvhA1 ILE 96 HA -0.18 0.11 0.49 -0.75 4.18 3.84 2uvhA1 ILE 96 HB -0.72 0.06 0.14 -0.04 1.89 1.33 2uvhA1 ILE 96 HG12 -0.14 -0.01 0.02 -0.04 1.49 1.32 2uvhA1 ILE 96 HG13 -0.11 0.11 0.13 -0.04 1.21 1.30 2uvhA1 ILE 96 HG23 -0.71 -0.02 -0.03 -0.04 0.93 0.14 2uvhA1 ILE 96 HD13 -0.12 -0.05 0.02 -0.04 0.88 0.69 2uvhA1 PHE 97 H 0.04 0.40 -0.11 -0.55 8.34 8.11 2uvhA1 PHE 97 HA -0.08 0.19 0.64 -0.75 4.62 4.61 2uvhA1 PHE 97 HB2 0.06 0.03 -0.04 -0.04 3.15 3.16 2uvhA1 PHE 97 HB3 -0.34 0.03 0.03 -0.04 3.06 2.73 2uvhA1 PHE 97 HD2 0.16 0.05 -0.08 -0.04 7.28 7.36 2uvhA1 PHE 97 HE2 -0.33 -0.05 -0.03 -0.04 7.38 6.93 2uvhA1 PHE 97 HZ -0.37 -0.04 -0.06 -0.04 7.32 6.81 2uvhA1 SER 98 H 0.08 0.39 -0.19 -0.55 8.46 8.19 2uvhA1 SER 98 HA 0.02 0.04 0.86 -0.75 4.49 4.66 2uvhA1 SER 98 HB2 0.13 0.03 -0.33 -0.04 3.95 3.74 2uvhA1 SER 98 HB3 0.18 0.17 0.10 -0.04 3.93 4.34 2uvhA1 LYS 99 H 0.02 0.27 -0.05 -0.55 8.42 8.10 2uvhA1 LYS 99 HA 0.03 0.05 0.43 -0.75 4.32 4.08 2uvhA1 LYS 99 HB2 0.02 0.13 0.13 -0.04 1.87 2.10 2uvhA1 LYS 99 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.73 2uvhA1 LYS 99 HG2 0.02 0.06 -0.02 -0.04 1.46 1.48 2uvhA1 LYS 99 HG3 0.05 -0.05 0.09 -0.04 1.46 1.51 2uvhA1 LYS 99 HD2 0.11 -0.15 0.10 -0.04 1.69 1.70 2uvhA1 LYS 99 HD3 0.04 0.25 0.12 -0.04 1.68 2.05 2uvhA1 LYS 99 HE2 0.14 -0.03 0.07 -0.04 2.99 3.13 2uvhA1 LYS 99 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2uvhA1 ASP 100 H 0.02 -0.01 -0.32 -0.55 8.40 7.55 2uvhA1 ASP 100 HA 0.03 0.28 0.92 -0.75 4.63 5.10 2uvhA1 ASP 100 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 2uvhA1 ASP 100 HB3 0.01 0.04 -0.05 -0.04 2.70 2.66 2uvhA1 GLY 101 H 0.04 0.27 -0.29 -0.55 8.43 7.92 2uvhA1 GLY 101 HA2 0.07 0.04 0.26 -0.51 4.01 3.87 2uvhA1 GLY 101 HA3 0.05 0.28 0.22 -0.51 4.01 4.05 2uvhA1 THR 102 H 0.02 -0.05 -0.43 -0.55 8.28 7.28 2uvhA1 THR 102 HA 0.01 0.28 0.80 -0.75 4.39 4.72 2uvhA1 THR 102 HB -0.01 0.02 0.11 -0.04 4.32 4.39 2uvhA1 THR 102 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 2uvhA1 GLY 103 H -0.01 -0.07 -0.09 -0.55 8.43 7.72 2uvhA1 GLY 103 HA2 -0.15 0.08 0.45 -0.51 4.01 3.88 2uvhA1 GLY 103 HA3 -0.22 0.21 0.25 -0.51 4.01 3.74 2uvhA1 PHE 104 H 0.09 0.22 -0.36 -0.55 8.34 7.73 2uvhA1 PHE 104 HA 0.07 0.03 0.76 -0.75 4.62 4.73 2uvhA1 PHE 104 HB2 0.06 -0.05 -0.04 -0.04 3.15 3.08 2uvhA1 PHE 104 HB3 0.07 0.10 0.12 -0.04 3.06 3.31 2uvhA1 PHE 104 HD2 0.08 0.01 -0.16 -0.04 7.28 7.18 2uvhA1 PHE 104 HE2 0.16 -0.05 -0.19 -0.04 7.38 7.26 2uvhA1 PHE 104 HZ 0.22 -0.08 -0.15 -0.04 7.32 7.27 2uvhA1 TYR 105 H 0.34 0.67 0.03 -0.55 8.29 8.78 2uvhA1 TYR 105 HA 0.06 0.06 0.44 -0.75 4.56 4.36 2uvhA1 TYR 105 HB2 0.06 0.22 -0.22 -0.04 3.06 3.08 2uvhA1 TYR 105 HB3 0.05 -0.14 -0.05 -0.04 2.98 2.80 2uvhA1 TYR 105 HD2 0.03 0.09 -0.15 -0.04 7.15 7.08 2uvhA1 TYR 105 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.75 2uvhA1 ASN 106 H -0.28 0.14 0.19 -0.55 8.53 8.03 2uvhA1 ASN 106 HA -0.02 0.23 0.62 -0.75 4.76 4.83 2uvhA1 ASN 106 HB2 -0.07 0.17 0.18 -0.04 2.88 3.12 2uvhA1 ASN 106 HB3 -0.18 -0.02 0.22 -0.04 2.79 2.77 2uvhA1 ASN 106 HD21 0.21 0.08 0.07 -0.04 7.03 7.35 2uvhA1 ASN 106 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 2uvhA1 LEU 107 H -0.10 0.69 0.30 -0.55 8.37 8.71 2uvhA1 LEU 107 HA 0.12 0.06 0.38 -0.75 4.35 4.16 2uvhA1 LEU 107 HB2 -0.20 -0.01 -0.05 -0.04 1.64 1.34 2uvhA1 LEU 107 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.47 2uvhA1 LEU 107 HG -0.03 0.43 -0.04 -0.04 1.64 1.97 2uvhA1 LEU 107 HD13 -0.12 -0.00 -0.30 -0.04 0.93 0.47 2uvhA1 LEU 107 HD23 0.07 -0.05 -0.18 -0.04 0.89 0.69 2uvhA1 PHE 108 H -0.12 0.07 -0.11 -0.55 8.34 7.62 2uvhA1 PHE 108 HA 0.04 0.11 0.63 -0.75 4.62 4.64 2uvhA1 PHE 108 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 2uvhA1 PHE 108 HB3 0.02 0.04 0.10 -0.04 3.06 3.18 2uvhA1 PHE 108 HD2 0.02 0.05 0.10 -0.04 7.28 7.41 2uvhA1 PHE 108 HE2 0.03 0.06 -0.09 -0.04 7.38 7.34 2uvhA1 PHE 108 HZ 0.03 0.02 -0.08 -0.04 7.32 7.24 2uvhA1 SER 109 H 0.13 0.39 -0.48 -0.55 8.46 7.96 2uvhA1 SER 109 HA 0.12 0.13 0.56 -0.75 4.49 4.55 2uvhA1 SER 109 HB2 0.08 0.28 0.11 -0.04 3.95 4.38 2uvhA1 SER 109 HB3 0.14 -0.02 0.09 -0.04 3.93 4.10 2uvhA1 VAL 110 H 0.16 0.30 -0.30 -0.55 8.24 7.85 2uvhA1 VAL 110 HA 0.11 0.18 0.87 -0.75 4.13 4.54 2uvhA1 VAL 110 HB 0.06 -0.09 0.17 -0.04 2.12 2.22 2uvhA1 VAL 110 HG13 0.13 0.03 -0.25 -0.04 0.97 0.85 2uvhA1 VAL 110 HG23 0.11 0.02 -0.01 -0.04 0.95 1.03 2uvhA1 LYS 111 H 0.12 0.27 -0.32 -0.55 8.42 7.95 2uvhA1 LYS 111 HA 0.10 0.16 0.40 -0.75 4.32 4.22 2uvhA1 LYS 111 HB2 0.12 -0.06 0.18 -0.04 1.87 2.07 2uvhA1 LYS 111 HB3 0.17 0.04 0.15 -0.04 1.79 2.11 2uvhA1 LYS 111 HG2 0.11 0.13 0.04 -0.04 1.46 1.70 2uvhA1 LYS 111 HG3 0.08 -0.02 -0.14 -0.04 1.46 1.34 2uvhA1 LYS 111 HD2 0.07 -0.05 0.00 -0.04 1.69 1.68 2uvhA1 LYS 111 HD3 0.14 -0.04 0.07 -0.04 1.68 1.81 2uvhA1 LYS 111 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 2uvhA1 LYS 111 HE3 0.07 0.18 0.09 -0.04 2.99 3.29 2uvhA1 GLU 112 H 0.08 0.06 -0.47 -0.55 8.60 7.71 2uvhA1 GLU 112 HA 0.06 0.12 0.52 -0.75 4.29 4.23 2uvhA1 GLU 112 HB2 0.05 0.01 0.01 -0.04 2.09 2.12 2uvhA1 GLU 112 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.98 2uvhA1 GLU 112 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.23 2uvhA1 GLU 112 HG3 0.05 0.05 -0.49 -0.04 2.34 1.91 2uvhA1 GLN 113 H 0.06 0.23 -0.13 -0.55 8.47 8.09 2uvhA1 GLN 113 HA 0.06 0.15 0.73 -0.75 4.36 4.54 2uvhA1 GLN 113 HB2 0.04 0.03 0.04 -0.04 2.15 2.22 2uvhA1 GLN 113 HB3 0.05 -0.04 -0.11 -0.04 2.02 1.87 2uvhA1 GLN 113 HG2 0.03 0.20 0.10 -0.04 2.40 2.69 2uvhA1 GLN 113 HG3 0.04 0.03 -0.00 -0.04 2.39 2.41 2uvhA1 GLN 113 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 2uvhA1 GLN 113 HE22 0.04 0.04 -0.07 -0.04 7.69 7.66 2uvhA1 LEU 114 H 0.07 0.26 -0.33 -0.55 8.37 7.82 2uvhA1 LEU 114 HA 0.08 0.08 0.65 -0.75 4.35 4.40 2uvhA1 LEU 114 HB2 0.04 0.00 -0.19 -0.04 1.64 1.46 2uvhA1 LEU 114 HB3 0.05 0.10 -0.00 -0.04 1.64 1.75 2uvhA1 LEU 114 HG 0.05 -0.04 -0.32 -0.04 1.64 1.28 2uvhA1 LEU 114 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.75 2uvhA1 LEU 114 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2uvhA1 ASP 115 H 0.11 0.16 0.06 -0.55 8.40 8.18 2uvhA1 ASP 115 HA 0.08 0.14 0.48 -0.75 4.63 4.59 2uvhA1 ASP 115 HB2 0.05 0.10 0.03 -0.04 2.71 2.85 2uvhA1 ASP 115 HB3 0.05 -0.02 0.18 -0.04 2.70 2.88 2uvhA1 LEU 116 H 0.13 0.37 0.26 -0.55 8.37 8.58 2uvhA1 LEU 116 HA 0.33 0.08 0.26 -0.75 4.35 4.26 2uvhA1 LEU 116 HB2 0.15 -0.01 0.10 -0.04 1.64 1.84 2uvhA1 LEU 116 HB3 0.17 0.01 -0.03 -0.04 1.64 1.76 2uvhA1 LEU 116 HG 0.12 0.20 0.07 -0.04 1.64 1.99 2uvhA1 LEU 116 HD13 0.21 0.01 -0.05 -0.04 0.93 1.06 2uvhA1 LEU 116 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 2uvhA1 ALA 117 H 0.10 0.10 -0.04 -0.55 8.40 8.00 2uvhA1 ALA 117 HA 0.08 0.14 0.47 -0.75 4.34 4.28 2uvhA1 ALA 117 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2uvhA1 GLN 118 H -0.03 0.25 -0.51 -0.55 8.47 7.64 2uvhA1 GLN 118 HA -0.17 0.06 0.54 -0.75 4.36 4.03 2uvhA1 GLN 118 HB2 -0.76 0.19 0.02 -0.04 2.15 1.57 2uvhA1 GLN 118 HB3 -0.52 -0.30 0.20 -0.04 2.02 1.36 2uvhA1 GLN 118 HG2 -0.09 -0.00 -0.01 -0.04 2.40 2.25 2uvhA1 GLN 118 HG3 -0.16 0.04 0.06 -0.04 2.39 2.29 2uvhA1 GLN 118 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.88 2uvhA1 GLN 118 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 2uvhA1 PHE 119 H 0.09 0.52 -0.26 -0.55 8.34 8.13 2uvhA1 PHE 119 HA -0.01 0.16 0.76 -0.75 4.62 4.77 2uvhA1 PHE 119 HB2 -0.00 0.07 0.06 -0.04 3.15 3.24 2uvhA1 PHE 119 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.95 2uvhA1 PHE 119 HD2 -0.03 0.08 -0.05 -0.04 7.28 7.24 2uvhA1 PHE 119 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 2uvhA1 PHE 119 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 2uvhA1 ASP 120 H 0.09 0.16 0.12 -0.55 8.40 8.22 2uvhA1 ASP 120 HA 0.05 0.19 0.42 -0.75 4.63 4.53 2uvhA1 ASP 120 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 2uvhA1 ASP 120 HB3 0.05 -0.07 0.17 -0.04 2.70 2.81 2uvhA1 PRO 121 HA 0.09 0.11 0.33 -0.51 4.44 4.47 2uvhA1 PRO 121 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2uvhA1 PRO 121 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 2uvhA1 PRO 121 HG2 0.04 0.05 0.09 -0.04 2.03 2.18 2uvhA1 PRO 121 HG3 0.06 0.10 0.12 -0.04 2.03 2.27 2uvhA1 PRO 121 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 2uvhA1 PRO 121 HD3 0.05 0.22 0.27 -0.04 3.65 4.14 2uvhA1 LYS 122 H 0.05 0.07 -0.39 -0.55 8.42 7.60 2uvhA1 LYS 122 HA 0.05 0.15 0.56 -0.75 4.32 4.32 2uvhA1 LYS 122 HB2 0.05 -0.02 0.00 -0.04 1.87 1.86 2uvhA1 LYS 122 HB3 0.05 0.07 -0.01 -0.04 1.79 1.85 2uvhA1 LYS 122 HG2 0.04 0.04 -0.05 -0.04 1.46 1.45 2uvhA1 LYS 122 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.37 2uvhA1 LYS 122 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2uvhA1 LYS 122 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2uvhA1 LYS 122 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2uvhA1 LYS 122 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 2uvhA1 GLU 123 H 0.04 0.09 -0.11 -0.55 8.60 8.07 2uvhA1 GLU 123 HA -0.03 0.12 0.70 -0.75 4.29 4.33 2uvhA1 GLU 123 HB2 0.05 0.12 0.06 -0.04 2.09 2.28 2uvhA1 GLU 123 HB3 -0.02 -0.00 -0.02 -0.04 1.99 1.91 2uvhA1 GLU 123 HG2 0.04 -0.07 0.05 -0.04 2.34 2.31 2uvhA1 GLU 123 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 2uvhA1 LEU 124 H 0.05 0.49 -0.16 -0.55 8.37 8.20 2uvhA1 LEU 124 HA -0.03 0.08 0.38 -0.75 4.35 4.02 2uvhA1 LEU 124 HB2 0.08 0.06 -0.01 -0.04 1.64 1.73 2uvhA1 LEU 124 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 2uvhA1 LEU 124 HG 0.10 0.02 -0.17 -0.04 1.64 1.54 2uvhA1 LEU 124 HD13 0.13 0.02 -0.09 -0.04 0.93 0.95 2uvhA1 LEU 124 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 2uvhA1 GLN 125 H 0.06 0.29 -0.35 -0.55 8.47 7.92 2uvhA1 GLN 125 HA 0.08 0.04 0.68 -0.75 4.36 4.41 2uvhA1 GLN 125 HB2 0.07 0.13 0.20 -0.04 2.15 2.50 2uvhA1 GLN 125 HB3 0.06 0.09 0.05 -0.04 2.02 2.17 2uvhA1 GLN 125 HG2 0.07 0.01 0.00 -0.04 2.40 2.44 2uvhA1 GLN 125 HG3 0.08 -0.03 0.14 -0.04 2.39 2.54 2uvhA1 GLN 125 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 2uvhA1 GLN 125 HE22 0.08 -0.03 0.00 -0.04 7.69 7.70 2uvhA1 GLN 126 H 0.03 0.30 -0.37 -0.55 8.47 7.89 2uvhA1 GLN 126 HA 0.15 0.08 0.58 -0.75 4.36 4.41 2uvhA1 GLN 126 HB2 -0.05 0.14 0.11 -0.04 2.15 2.30 2uvhA1 GLN 126 HB3 -0.02 -0.08 0.12 -0.04 2.02 1.99 2uvhA1 GLN 126 HG2 -0.03 0.15 0.12 -0.04 2.40 2.61 2uvhA1 GLN 126 HG3 -0.20 -0.07 0.06 -0.04 2.39 2.14 2uvhA1 GLN 126 HE21 0.09 -0.02 -0.00 -0.04 6.97 6.99 2uvhA1 GLN 126 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 2uvhA1 THR 127 H 0.04 0.29 -0.60 -0.55 8.28 7.46 2uvhA1 THR 127 HA 0.10 0.17 0.84 -0.75 4.39 4.74 2uvhA1 THR 127 HB -0.04 -0.15 0.09 -0.04 4.32 4.17 2uvhA1 THR 127 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.90 2uvhA1 THR 128 H 0.06 0.34 -0.20 -0.55 8.28 7.94 2uvhA1 THR 128 HA 0.01 0.18 0.97 -0.75 4.39 4.79 2uvhA1 THR 128 HB 0.08 0.06 0.13 -0.04 4.32 4.54 2uvhA1 THR 128 HG23 0.14 -0.06 -0.39 -0.04 1.22 0.87 2uvhA1 VAL 129 H 0.06 0.69 0.26 -0.55 8.24 8.70 2uvhA1 VAL 129 HA 0.06 0.20 0.91 -0.75 4.13 4.55 2uvhA1 VAL 129 HB 0.06 -0.09 0.05 -0.04 2.12 2.10 2uvhA1 VAL 129 HG13 0.04 0.05 -0.11 -0.04 0.97 0.90 2uvhA1 VAL 129 HG23 0.06 0.04 -0.24 -0.04 0.95 0.77 2uvhA1 ASN 130 H 0.05 0.19 0.07 -0.55 8.53 8.30 2uvhA1 ASN 130 HA 0.05 0.02 0.32 -0.75 4.76 4.39 2uvhA1 ASN 130 HB2 0.04 0.19 -0.18 -0.04 2.88 2.89 2uvhA1 ASN 130 HB3 0.04 -0.00 0.22 -0.04 2.79 3.00 2uvhA1 ASN 130 HD21 0.03 0.03 0.06 -0.04 7.03 7.11 2uvhA1 ASN 130 HD22 0.04 -0.03 0.09 -0.04 7.74 7.79 2uvhA1 GLY 131 H 0.09 0.07 -0.39 -0.55 8.43 7.65 2uvhA1 GLY 131 HA2 0.14 -0.02 0.19 -0.51 4.01 3.81 2uvhA1 GLY 131 HA3 0.09 0.08 0.27 -0.51 4.01 3.95 2uvhA1 LYS 132 H 0.09 0.55 -0.49 -0.55 8.42 8.02 2uvhA1 LYS 132 HA 0.17 0.02 0.88 -0.75 4.32 4.64 2uvhA1 LYS 132 HB2 0.06 0.17 0.18 -0.04 1.87 2.24 2uvhA1 LYS 132 HB3 0.04 0.03 0.04 -0.04 1.79 1.86 2uvhA1 LYS 132 HG2 0.05 -0.11 0.01 -0.04 1.46 1.37 2uvhA1 LYS 132 HG3 0.08 0.01 -0.23 -0.04 1.46 1.28 2uvhA1 LYS 132 HD2 0.04 0.13 0.00 -0.04 1.69 1.82 2uvhA1 LYS 132 HD3 0.02 0.06 -0.18 -0.04 1.68 1.55 2uvhA1 LYS 132 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2uvhA1 LYS 132 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2uvhA1 LEU 133 H -0.21 0.03 0.18 -0.55 8.37 7.82 2uvhA1 LEU 133 HA -0.21 0.19 0.71 -0.75 4.35 4.28 2uvhA1 LEU 133 HB2 -1.63 0.06 0.05 -0.04 1.64 0.09 2uvhA1 LEU 133 HB3 -0.71 -0.34 0.19 -0.04 1.64 0.74 2uvhA1 LEU 133 HG -0.31 -0.00 -0.18 -0.04 1.64 1.10 2uvhA1 LEU 133 HD13 -0.21 0.04 -0.05 -0.04 0.93 0.66 2uvhA1 LEU 133 HD23 -0.45 -0.01 -0.13 -0.04 0.89 0.26 2uvhA1 ASN 134 H -0.05 0.65 0.43 -0.55 8.53 9.02 2uvhA1 ASN 134 HA 0.07 0.22 0.46 -0.75 4.76 4.75 2uvhA1 ASN 134 HB2 0.07 0.16 0.08 -0.04 2.88 3.16 2uvhA1 ASN 134 HB3 0.15 -0.11 -0.05 -0.04 2.79 2.74 2uvhA1 ASN 134 HD21 0.08 0.29 0.07 -0.04 7.03 7.43 2uvhA1 ASN 134 HD22 0.05 0.14 -0.10 -0.04 7.74 7.80 2uvhA1 GLY 135 H -0.11 0.32 0.05 -0.55 8.43 8.15 2uvhA1 GLY 135 HA2 -0.15 0.22 0.56 -0.51 4.01 4.13 2uvhA1 GLY 135 HA3 -0.15 -0.06 0.05 -0.51 4.01 3.33 2uvhA1 ILE 136 H -0.19 0.60 0.22 -0.55 8.25 8.32 2uvhA1 ILE 136 HA -0.35 0.23 0.92 -0.75 4.18 4.23 2uvhA1 ILE 136 HB -0.32 -0.07 0.11 -0.04 1.89 1.57 2uvhA1 ILE 136 HG12 -0.22 0.03 -0.07 -0.04 1.49 1.19 2uvhA1 ILE 136 HG13 -0.33 -0.02 -0.12 -0.04 1.21 0.70 2uvhA1 ILE 136 HG23 -1.20 0.04 -0.22 -0.04 0.93 -0.50 2uvhA1 ILE 136 HD13 -0.32 0.02 -0.15 -0.04 0.88 0.39 2uvhA1 PRO 137 HA -0.15 0.15 0.59 -0.51 4.44 4.52 2uvhA1 PRO 137 HB2 -0.10 -0.01 -0.05 -0.04 2.28 2.08 2uvhA1 PRO 137 HB3 -0.11 0.04 -0.01 -0.04 2.02 1.89 2uvhA1 PRO 137 HG2 -0.06 -0.03 -0.06 -0.04 2.03 1.84 2uvhA1 PRO 137 HG3 -0.07 0.12 -0.32 -0.04 2.03 1.71 2uvhA1 PRO 137 HD2 -0.33 0.06 0.10 -0.04 3.68 3.47 2uvhA1 PRO 137 HD3 -0.16 0.24 -0.02 -0.04 3.65 3.67 2uvhA1 ILE 138 H -0.14 0.66 0.41 -0.55 8.25 8.63 2uvhA1 ILE 138 HA -0.04 0.09 0.52 -0.75 4.18 4.00 2uvhA1 ILE 138 HB -0.15 -0.04 0.04 -0.04 1.89 1.70 2uvhA1 ILE 138 HG12 -0.14 0.01 -0.13 -0.04 1.49 1.19 2uvhA1 ILE 138 HG13 -0.16 0.07 -0.16 -0.04 1.21 0.92 2uvhA1 ILE 138 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.60 2uvhA1 ILE 138 HD13 -0.21 -0.01 -0.25 -0.04 0.88 0.37 2uvhA1 SER 139 H -0.12 0.18 0.23 -0.55 8.46 8.21 2uvhA1 SER 139 HA -0.05 0.20 0.57 -0.75 4.49 4.45 2uvhA1 SER 139 HB2 -0.08 0.02 0.11 -0.04 3.95 3.96 2uvhA1 SER 139 HB3 -0.07 0.11 -0.46 -0.04 3.93 3.47 2uvhA1 VAL 140 H -0.06 0.31 0.22 -0.55 8.24 8.15 2uvhA1 VAL 140 HA -0.27 0.12 1.09 -0.75 4.13 4.32 2uvhA1 VAL 140 HB -0.38 0.08 0.09 -0.04 2.12 1.87 2uvhA1 VAL 140 HG13 -0.20 -0.01 -0.11 -0.04 0.97 0.62 2uvhA1 VAL 140 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 2uvhA1 THR 141 H -0.25 0.64 0.34 -0.55 8.28 8.46 2uvhA1 THR 141 HA 0.08 0.08 0.77 -0.75 4.39 4.56 2uvhA1 THR 141 HB -0.12 0.07 -0.42 -0.04 4.32 3.81 2uvhA1 THR 141 HG23 -0.52 0.03 -0.21 -0.04 1.22 0.48 2uvhA1 ALA 142 H 0.17 0.20 0.26 -0.55 8.40 8.49 2uvhA1 ALA 142 HA 0.36 0.50 0.55 -0.75 4.34 5.00 2uvhA1 ALA 142 HB3 0.11 0.01 -0.06 -0.04 1.41 1.42 2uvhA1 ARG 143 H -0.36 0.22 0.08 -0.55 8.46 7.85 2uvhA1 ARG 143 HA -0.70 0.04 0.24 -0.75 4.34 3.16 2uvhA1 ARG 143 HB2 -1.05 0.02 0.02 -0.04 1.90 0.84 2uvhA1 ARG 143 HB3 -1.66 0.03 -0.37 -0.04 1.80 -0.25 2uvhA1 ARG 143 HG2 -2.18 -0.17 -0.11 -0.04 1.67 -0.83 2uvhA1 ARG 143 HG3 -2.23 0.03 -0.02 -0.04 1.67 -0.59 2uvhA1 ARG 143 HD2 -0.44 0.03 -0.02 -0.04 3.22 2.74 2uvhA1 ARG 143 HD3 -0.74 0.17 -0.08 -0.04 3.22 2.53 2uvhA1 ILE 144 H -0.36 0.53 0.20 -0.55 8.25 8.07 2uvhA1 ILE 144 HA -0.07 0.19 0.64 -0.75 4.18 4.19 2uvhA1 ILE 144 HB -0.00 0.07 0.11 -0.04 1.89 2.02 2uvhA1 ILE 144 HG12 -0.49 -0.02 -0.23 -0.04 1.49 0.71 2uvhA1 ILE 144 HG13 -0.35 0.07 -0.03 -0.04 1.21 0.87 2uvhA1 ILE 144 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.63 2uvhA1 ILE 144 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2uvhA1 PHE 145 H -0.02 0.25 0.12 -0.55 8.34 8.14 2uvhA1 PHE 145 HA -0.29 0.18 0.80 -0.75 4.62 4.56 2uvhA1 PHE 145 HB2 -0.32 0.19 0.14 -0.04 3.15 3.12 2uvhA1 PHE 145 HB3 -0.82 0.02 0.01 -0.04 3.06 2.23 2uvhA1 PHE 145 HD2 -0.36 0.06 -0.00 -0.04 7.28 6.94 2uvhA1 PHE 145 HE2 -0.48 0.00 -0.08 -0.04 7.38 6.78 2uvhA1 PHE 145 HZ -0.39 -0.04 -0.08 -0.04 7.32 6.77 2uvhA1 TYR 146 H -0.22 0.66 0.50 -0.55 8.29 8.69 2uvhA1 TYR 146 HA -0.35 0.24 0.86 -0.75 4.56 4.56 2uvhA1 TYR 146 HB2 -0.11 -0.05 0.10 -0.04 3.06 2.96 2uvhA1 TYR 146 HB3 -0.06 -0.06 -0.08 -0.04 2.98 2.74 2uvhA1 TYR 146 HD2 -0.14 0.01 -0.27 -0.04 7.15 6.71 2uvhA1 TYR 146 HE2 -0.09 0.01 -0.13 -0.04 6.85 6.59 2uvhA1 PHE 147 H -0.11 0.63 0.36 -0.55 8.34 8.66 2uvhA1 PHE 147 HA 0.19 0.23 1.11 -0.75 4.62 5.39 2uvhA1 PHE 147 HB2 -0.84 -0.04 0.02 -0.04 3.15 2.24 2uvhA1 PHE 147 HB3 -0.50 0.17 0.09 -0.04 3.06 2.77 2uvhA1 PHE 147 HD2 -0.36 0.19 0.04 -0.04 7.28 7.11 2uvhA1 PHE 147 HE2 -0.13 0.01 -0.05 -0.04 7.38 7.17 2uvhA1 PHE 147 HZ -0.48 -0.00 -0.04 -0.04 7.32 6.75 2uvhA1 ASN 148 H 0.53 0.59 0.05 -0.55 8.53 9.15 2uvhA1 ASN 148 HA 0.17 0.18 0.69 -0.75 4.76 5.05 2uvhA1 ASN 148 HB2 0.08 0.06 0.06 -0.04 2.88 3.04 2uvhA1 ASN 148 HB3 0.35 0.03 0.23 -0.04 2.79 3.36 2uvhA1 ASN 148 HD21 -0.12 0.04 0.00 -0.04 7.03 6.90 2uvhA1 ASN 148 HD22 -0.29 0.12 -0.00 -0.04 7.74 7.52 2uvhA1 ASP 149 H 0.19 0.63 0.36 -0.55 8.40 9.03 2uvhA1 ASP 149 HA 0.41 0.10 0.35 -0.75 4.63 4.73 2uvhA1 ASP 149 HB2 0.21 0.01 0.08 -0.04 2.71 2.97 2uvhA1 ASP 149 HB3 0.22 0.04 0.07 -0.04 2.70 2.99 2uvhA1 ALA 150 H 0.15 0.04 -0.07 -0.55 8.40 7.97 2uvhA1 ALA 150 HA 0.10 0.10 0.53 -0.75 4.34 4.31 2uvhA1 ALA 150 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2uvhA1 THR 151 H 0.19 0.07 -0.10 -0.55 8.28 7.90 2uvhA1 THR 151 HA 0.06 0.06 0.49 -0.75 4.39 4.24 2uvhA1 THR 151 HB 0.33 0.02 0.10 -0.04 4.32 4.73 2uvhA1 THR 151 HG23 0.23 0.03 -0.04 -0.04 1.22 1.39 2uvhA1 TRP 152 H 0.55 0.46 -0.11 -0.55 7.97 8.33 2uvhA1 TRP 152 HA 0.14 0.05 0.48 -0.75 4.62 4.53 2uvhA1 TRP 152 HB2 0.33 0.00 0.06 -0.04 3.23 3.58 2uvhA1 TRP 152 HB3 0.04 0.13 -0.05 -0.04 3.23 3.31 2uvhA1 TRP 152 HD1 0.39 0.15 0.17 -0.04 7.22 7.89 2uvhA1 TRP 152 HE1 0.38 0.47 0.25 -0.04 10.20 11.25 2uvhA1 TRP 152 HE3 -0.01 0.10 -0.30 -0.04 7.59 7.34 2uvhA1 TRP 152 HZ2 -0.22 0.01 -0.01 -0.04 7.44 7.18 2uvhA1 TRP 152 HZ3 -0.06 0.12 -0.11 -0.04 7.13 7.04 2uvhA1 TRP 152 HH2 -0.24 -0.05 0.00 -0.04 7.19 6.86 2uvhA1 ALA 153 H 0.22 0.42 -0.18 -0.55 8.40 8.31 2uvhA1 ALA 153 HA 0.04 0.01 0.49 -0.75 4.34 4.13 2uvhA1 ALA 153 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2uvhA1 LYS 154 H -0.02 0.45 -0.06 -0.55 8.42 8.24 2uvhA1 LYS 154 HA -0.09 -0.01 0.48 -0.75 4.32 3.95 2uvhA1 LYS 154 HB2 -0.16 0.15 0.14 -0.04 1.87 1.96 2uvhA1 LYS 154 HB3 -0.18 -0.02 0.02 -0.04 1.79 1.56 2uvhA1 LYS 154 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.34 2uvhA1 LYS 154 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 2uvhA1 LYS 154 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 2uvhA1 LYS 154 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2uvhA1 LYS 154 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2uvhA1 LYS 154 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2uvhA1 ALA 155 H -0.26 0.41 -0.28 -0.55 8.40 7.73 2uvhA1 ALA 155 HA -0.44 0.04 0.36 -0.75 4.34 3.55 2uvhA1 ALA 155 HB3 -0.86 -0.01 0.07 -0.04 1.41 0.58 2uvhA1 GLY 156 H -0.10 0.31 -0.56 -0.55 8.43 7.54 2uvhA1 GLY 156 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 2uvhA1 GLY 156 HA3 -0.07 0.01 0.50 -0.51 4.01 3.94 2uvhA1 LEU 157 H 0.01 0.27 -0.19 -0.55 8.37 7.92 2uvhA1 LEU 157 HA 0.05 0.09 0.82 -0.75 4.35 4.55 2uvhA1 LEU 157 HB2 0.19 -0.02 0.00 -0.04 1.64 1.77 2uvhA1 LEU 157 HB3 0.46 0.18 -0.09 -0.04 1.64 2.15 2uvhA1 LEU 157 HG -0.00 0.08 -0.14 -0.04 1.64 1.53 2uvhA1 LEU 157 HD13 0.13 -0.01 0.01 -0.04 0.93 1.02 2uvhA1 LEU 157 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 2uvhA1 GLU 158 H 0.01 0.09 0.11 -0.55 8.60 8.26 2uvhA1 GLU 158 HA -0.33 0.08 0.67 -0.75 4.29 3.96 2uvhA1 GLU 158 HB2 -0.06 -0.03 -0.01 -0.04 2.09 1.95 2uvhA1 GLU 158 HB3 -0.14 0.02 0.03 -0.04 1.99 1.87 2uvhA1 GLU 158 HG2 -0.10 0.02 0.01 -0.04 2.34 2.22 2uvhA1 GLU 158 HG3 -0.05 0.03 0.04 -0.04 2.34 2.31 2uvhA1 TYR 159 H -0.62 0.06 0.07 -0.55 8.29 7.26 2uvhA1 TYR 159 HA -1.29 0.14 0.36 -0.75 4.56 3.01 2uvhA1 TYR 159 HB2 -0.32 -0.04 0.08 -0.04 3.06 2.74 2uvhA1 TYR 159 HB3 -0.72 0.06 0.09 -0.04 2.98 2.36 2uvhA1 TYR 159 HD2 -1.28 0.04 -0.03 -0.04 7.15 5.84 2uvhA1 TYR 159 HE2 -0.26 -0.00 -0.07 -0.04 6.85 6.48 2uvhA1 PRO 160 HA -0.11 -0.00 0.41 -0.51 4.44 4.23 2uvhA1 PRO 160 HB2 -0.29 0.02 -0.12 -0.04 2.28 1.84 2uvhA1 PRO 160 HB3 -0.11 -0.11 -0.28 -0.04 2.02 1.48 2uvhA1 PRO 160 HG2 -0.22 0.01 0.01 -0.04 2.03 1.78 2uvhA1 PRO 160 HG3 0.03 0.14 -0.04 -0.04 2.03 2.13 2uvhA1 PRO 160 HD2 -0.86 0.07 0.15 -0.04 3.68 2.99 2uvhA1 PRO 160 HD3 -0.98 0.21 0.16 -0.04 3.65 3.00 2uvhA1 LYS 161 H -0.10 0.06 0.16 -0.55 8.42 7.98 2uvhA1 LYS 161 HA -0.14 0.20 0.62 -0.75 4.32 4.25 2uvhA1 LYS 161 HB2 -0.06 -0.05 0.03 -0.04 1.87 1.75 2uvhA1 LYS 161 HB3 -0.06 0.01 0.05 -0.04 1.79 1.74 2uvhA1 LYS 161 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 2uvhA1 LYS 161 HG3 -0.07 0.13 -0.19 -0.04 1.46 1.29 2uvhA1 LYS 161 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2uvhA1 LYS 161 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2uvhA1 LYS 161 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2uvhA1 LYS 161 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.91 2uvhA1 THR 162 H -0.13 0.03 0.07 -0.55 8.28 7.70 2uvhA1 THR 162 HA -0.17 0.27 0.85 -0.75 4.39 4.58 2uvhA1 THR 162 HB 0.04 0.01 0.13 -0.04 4.32 4.46 2uvhA1 THR 162 HG23 -0.02 0.06 -0.16 -0.04 1.22 1.06 2uvhA1 TRP 163 H 0.11 0.24 0.07 -0.55 7.97 7.84 2uvhA1 TRP 163 HA -0.07 0.14 0.43 -0.75 4.62 4.37 2uvhA1 TRP 163 HB2 0.10 -0.01 0.09 -0.04 3.23 3.36 2uvhA1 TRP 163 HB3 0.00 0.05 0.01 -0.04 3.23 3.25 2uvhA1 TRP 163 HD1 0.08 -0.03 -0.08 -0.04 7.22 7.15 2uvhA1 TRP 163 HE1 0.07 0.05 -0.13 -0.04 10.20 10.15 2uvhA1 TRP 163 HE3 -0.07 -0.06 -0.00 -0.04 7.59 7.42 2uvhA1 TRP 163 HZ2 0.17 0.16 -0.13 -0.04 7.44 7.60 2uvhA1 TRP 163 HZ3 -0.04 -0.05 -0.08 -0.04 7.13 6.92 2uvhA1 TRP 163 HH2 -0.00 0.06 0.02 -0.04 7.19 7.22 2uvhA1 ASP 164 H 0.17 0.08 -0.16 -0.55 8.40 7.94 2uvhA1 ASP 164 HA 0.08 0.11 0.35 -0.75 4.63 4.41 2uvhA1 ASP 164 HB2 0.06 -0.06 0.06 -0.04 2.71 2.73 2uvhA1 ASP 164 HB3 0.04 0.09 -0.06 -0.04 2.70 2.73 2uvhA1 GLU 165 H 0.01 -0.02 -0.24 -0.55 8.60 7.81 2uvhA1 GLU 165 HA 0.01 0.12 0.55 -0.75 4.29 4.22 2uvhA1 GLU 165 HB2 -0.06 -0.19 0.16 -0.04 2.09 1.96 2uvhA1 GLU 165 HB3 -0.02 0.13 0.01 -0.04 1.99 2.07 2uvhA1 GLU 165 HG2 -0.00 0.11 0.02 -0.04 2.34 2.43 2uvhA1 GLU 165 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.24 2uvhA1 LEU 166 H -0.04 0.39 -0.25 -0.55 8.37 7.93 2uvhA1 LEU 166 HA -0.01 0.09 0.43 -0.75 4.35 4.11 2uvhA1 LEU 166 HB2 -0.25 0.02 0.05 -0.04 1.64 1.41 2uvhA1 LEU 166 HB3 -0.00 0.09 0.18 -0.04 1.64 1.87 2uvhA1 LEU 166 HG 0.04 0.01 -0.30 -0.04 1.64 1.35 2uvhA1 LEU 166 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2uvhA1 LEU 166 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.82 2uvhA1 LEU 167 H 0.05 0.47 -0.07 -0.55 8.37 8.28 2uvhA1 LEU 167 HA 0.02 0.04 0.38 -0.75 4.35 4.04 2uvhA1 LEU 167 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 2uvhA1 LEU 167 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 2uvhA1 LEU 167 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 2uvhA1 LEU 167 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 2uvhA1 LEU 167 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 2uvhA1 ALA 168 H 0.03 0.34 -0.30 -0.55 8.40 7.92 2uvhA1 ALA 168 HA 0.01 0.06 0.62 -0.75 4.34 4.28 2uvhA1 ALA 168 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2uvhA1 ALA 169 H 0.04 0.37 -0.40 -0.55 8.40 7.86 2uvhA1 ALA 169 HA 0.06 0.01 0.49 -0.75 4.34 4.14 2uvhA1 ALA 169 HB3 0.05 0.05 0.13 -0.04 1.41 1.61 2uvhA1 GLY 170 H 0.01 0.20 -0.28 -0.55 8.43 7.82 2uvhA1 GLY 170 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 2uvhA1 GLY 170 HA3 0.05 0.27 0.13 -0.51 4.01 3.96 2uvhA1 LYS 171 H 0.01 0.17 -0.07 -0.55 8.42 7.98 2uvhA1 LYS 171 HA -0.07 0.04 0.45 -0.75 4.32 3.99 2uvhA1 LYS 171 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 2uvhA1 LYS 171 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 2uvhA1 LYS 171 HG2 -0.03 0.00 -0.17 -0.04 1.46 1.21 2uvhA1 LYS 171 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 2uvhA1 LYS 171 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2uvhA1 LYS 171 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 2uvhA1 LYS 171 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2uvhA1 LYS 171 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2uvhA1 VAL 172 H 0.02 0.26 -0.28 -0.55 8.24 7.69 2uvhA1 VAL 172 HA -0.05 -0.01 0.42 -0.75 4.13 3.74 2uvhA1 VAL 172 HB 0.05 0.13 0.14 -0.04 2.12 2.39 2uvhA1 VAL 172 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.77 2uvhA1 VAL 172 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2uvhA1 PHE 173 H 0.23 0.58 -0.02 -0.55 8.34 8.59 2uvhA1 PHE 173 HA -0.19 -0.02 0.50 -0.75 4.62 4.16 2uvhA1 PHE 173 HB2 -0.09 0.15 0.17 -0.04 3.15 3.34 2uvhA1 PHE 173 HB3 -0.03 0.16 -0.28 -0.04 3.06 2.87 2uvhA1 PHE 173 HD2 -0.18 0.03 -0.19 -0.04 7.28 6.90 2uvhA1 PHE 173 HE2 -0.95 -0.00 -0.07 -0.04 7.38 6.31 2uvhA1 PHE 173 HZ -2.03 -0.06 -0.08 -0.04 7.32 5.11 2uvhA1 LYS 174 H -0.03 0.59 -0.15 -0.55 8.42 8.27 2uvhA1 LYS 174 HA -0.23 0.18 0.17 -0.75 4.32 3.69 2uvhA1 LYS 174 HB2 -0.95 0.11 0.07 -0.04 1.87 1.06 2uvhA1 LYS 174 HB3 -0.26 0.06 0.15 -0.04 1.79 1.69 2uvhA1 LYS 174 HG2 -0.23 -0.03 -0.31 -0.04 1.46 0.85 2uvhA1 LYS 174 HG3 -0.43 -0.10 -0.04 -0.04 1.46 0.85 2uvhA1 LYS 174 HD2 -0.67 0.05 -0.03 -0.04 1.69 0.99 2uvhA1 LYS 174 HD3 -0.23 -0.03 -0.05 -0.04 1.68 1.33 2uvhA1 LYS 174 HE2 -0.13 -0.03 -0.03 -0.04 2.99 2.75 2uvhA1 LYS 174 HE3 -0.20 -0.05 0.01 -0.04 2.99 2.71 2uvhA1 GLU 175 H -0.11 0.42 -0.23 -0.55 8.60 8.13 2uvhA1 GLU 175 HA -0.09 0.04 0.56 -0.75 4.29 4.04 2uvhA1 GLU 175 HB2 -0.08 0.08 0.14 -0.04 2.09 2.19 2uvhA1 GLU 175 HB3 -0.07 -0.07 0.00 -0.04 1.99 1.81 2uvhA1 GLU 175 HG2 -0.08 -0.06 -0.03 -0.04 2.34 2.13 2uvhA1 GLU 175 HG3 -0.10 0.06 -0.02 -0.04 2.34 2.24 2uvhA1 LYS 176 H -0.13 0.61 0.09 -0.55 8.42 8.44 2uvhA1 LYS 176 HA -0.13 -0.01 0.51 -0.75 4.32 3.95 2uvhA1 LYS 176 HB2 -0.14 -0.12 0.16 -0.04 1.87 1.72 2uvhA1 LYS 176 HB3 -0.24 0.18 0.21 -0.04 1.79 1.89 2uvhA1 LYS 176 HG2 -0.28 0.01 -0.06 -0.04 1.46 1.08 2uvhA1 LYS 176 HG3 -0.19 -0.07 0.00 -0.04 1.46 1.16 2uvhA1 LYS 176 HD2 -0.12 -0.14 0.05 -0.04 1.69 1.44 2uvhA1 LYS 176 HD3 -0.16 0.35 0.05 -0.04 1.68 1.89 2uvhA1 LYS 176 HE2 -0.15 0.18 0.01 -0.04 2.99 3.00 2uvhA1 LYS 176 HE3 -0.11 -0.11 0.03 -0.04 2.99 2.75 2uvhA1 LEU 177 H -0.23 0.58 0.00 -0.55 8.37 8.18 2uvhA1 LEU 177 HA -0.33 0.15 0.84 -0.75 4.35 4.26 2uvhA1 LEU 177 HB2 -0.59 0.14 0.08 -0.04 1.64 1.23 2uvhA1 LEU 177 HB3 -1.29 -0.10 0.02 -0.04 1.64 0.22 2uvhA1 LEU 177 HG -0.58 -0.00 -0.08 -0.04 1.64 0.93 2uvhA1 LEU 177 HD13 -0.83 -0.01 -0.06 -0.04 0.93 -0.01 2uvhA1 LEU 177 HD23 -0.41 0.02 -0.34 -0.04 0.89 0.12 2uvhA1 GLY 178 H -0.08 0.32 -0.03 -0.55 8.43 8.10 2uvhA1 GLY 178 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 2uvhA1 GLY 178 HA3 0.13 0.09 0.86 -0.51 4.01 4.58 2uvhA1 ASP 179 H 0.04 0.11 0.18 -0.55 8.40 8.19 2uvhA1 ASP 179 HA -0.14 0.13 0.35 -0.75 4.63 4.22 2uvhA1 ASP 179 HB2 0.07 -0.06 0.10 -0.04 2.71 2.79 2uvhA1 ASP 179 HB3 0.06 -0.01 0.03 -0.04 2.70 2.75 2uvhA1 GLN 180 H 0.20 0.02 -0.40 -0.55 8.47 7.74 2uvhA1 GLN 180 HA 0.41 0.06 0.45 -0.75 4.36 4.53 2uvhA1 GLN 180 HB2 0.27 -0.05 0.04 -0.04 2.15 2.37 2uvhA1 GLN 180 HB3 0.22 -0.06 0.01 -0.04 2.02 2.15 2uvhA1 GLN 180 HG2 -0.23 0.15 -0.39 -0.04 2.40 1.89 2uvhA1 GLN 180 HG3 -0.07 -0.05 -0.11 -0.04 2.39 2.11 2uvhA1 GLN 180 HE21 0.23 0.02 0.00 -0.04 6.97 7.19 2uvhA1 GLN 180 HE22 0.17 -0.02 -0.05 -0.04 7.69 7.74 2uvhA1 TYR 181 H 0.35 0.43 -0.31 -0.55 8.29 8.22 2uvhA1 TYR 181 HA 0.38 0.18 0.74 -0.75 4.56 5.10 2uvhA1 TYR 181 HB2 0.07 0.19 -0.03 -0.04 3.06 3.25 2uvhA1 TYR 181 HB3 0.25 -0.02 -0.13 -0.04 2.98 3.05 2uvhA1 TYR 181 HD2 0.09 0.01 -0.16 -0.04 7.15 7.05 2uvhA1 TYR 181 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.72 2uvhA1 TYR 182 H 0.57 0.69 0.34 -0.55 8.29 9.33 2uvhA1 TYR 182 HA 0.09 0.28 0.78 -0.75 4.56 4.96 2uvhA1 TYR 182 HB2 0.10 -0.12 0.04 -0.04 3.06 3.03 2uvhA1 TYR 182 HB3 -0.10 0.14 0.03 -0.04 2.98 3.01 2uvhA1 TYR 182 HD2 0.00 0.09 -0.53 -0.04 7.15 6.67 2uvhA1 TYR 182 HE2 -0.35 -0.03 -0.18 -0.04 6.85 6.24 2uvhA1 PRO 183 HA -1.40 0.05 0.53 -0.51 4.44 3.12 2uvhA1 PRO 183 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 2uvhA1 PRO 183 HB3 -0.25 -0.03 0.05 -0.04 2.02 1.75 2uvhA1 PRO 183 HG2 -0.13 -0.04 0.02 -0.04 2.03 1.84 2uvhA1 PRO 183 HG3 -0.64 0.05 -0.20 -0.04 2.03 1.20 2uvhA1 PRO 183 HD2 -0.04 0.36 0.36 -0.04 3.68 4.33 2uvhA1 PRO 183 HD3 -0.21 0.18 0.23 -0.04 3.65 3.81 2uvhA1 VAL 184 H 0.11 0.56 0.01 -0.55 8.24 8.36 2uvhA1 VAL 184 HA 0.38 0.06 0.41 -0.75 4.13 4.23 2uvhA1 VAL 184 HB 0.24 -0.01 -0.29 -0.04 2.12 2.01 2uvhA1 VAL 184 HG13 0.51 -0.02 -0.36 -0.04 0.97 1.06 2uvhA1 VAL 184 HG23 0.16 -0.01 -0.31 -0.04 0.95 0.74 2uvhA1 VAL 185 H 0.28 0.65 0.19 -0.55 8.24 8.82 2uvhA1 VAL 185 HA -0.25 0.17 0.56 -0.75 4.13 3.85 2uvhA1 VAL 185 HB -0.51 0.09 0.09 -0.04 2.12 1.74 2uvhA1 VAL 185 HG13 0.56 -0.01 0.01 -0.04 0.97 1.49 2uvhA1 VAL 185 HG23 -0.14 -0.04 -0.13 -0.04 0.95 0.60 2uvhA1 LEU 186 H -0.14 0.32 0.02 -0.55 8.37 8.02 2uvhA1 LEU 186 HA -0.02 0.07 0.89 -0.75 4.35 4.54 2uvhA1 LEU 186 HB2 0.01 0.05 -0.00 -0.04 1.64 1.66 2uvhA1 LEU 186 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.53 2uvhA1 LEU 186 HG 0.05 0.03 -0.55 -0.04 1.64 1.13 2uvhA1 LEU 186 HD13 0.07 0.01 -0.18 -0.04 0.93 0.78 2uvhA1 LEU 186 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2uvhA1 GLU 187 H -0.06 0.10 0.12 -0.55 8.60 8.21 2uvhA1 GLU 187 HA -0.28 0.23 0.70 -0.75 4.29 4.18 2uvhA1 GLU 187 HB2 -0.08 -0.10 0.10 -0.04 2.09 1.97 2uvhA1 GLU 187 HB3 -0.15 -0.02 0.16 -0.04 1.99 1.94 2uvhA1 GLU 187 HG2 -0.10 0.13 0.03 -0.04 2.34 2.36 2uvhA1 GLU 187 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 2uvhA1 HIS 188 H -0.05 0.20 0.14 -0.55 8.41 8.16 2uvhA1 HIS 188 HA 0.16 0.13 0.24 -0.75 4.63 4.41 2uvhA1 HIS 188 HB2 0.18 0.04 -0.01 -0.04 3.26 3.43 2uvhA1 HIS 188 HB3 0.01 0.08 0.13 -0.04 3.20 3.38 2uvhA1 HIS 188 HD2 0.23 0.13 -0.06 -0.04 6.97 7.23 2uvhA1 HIS 188 HE1 0.09 0.04 0.02 -0.04 7.75 7.85 2uvhA1 GLN 189 H -0.38 0.07 -0.14 -0.55 8.47 7.48 2uvhA1 GLN 189 HA 0.12 0.11 0.43 -0.75 4.36 4.27 2uvhA1 GLN 189 HB2 -0.05 0.01 0.07 -0.04 2.15 2.14 2uvhA1 GLN 189 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 2uvhA1 GLN 189 HG2 0.13 0.03 -0.14 -0.04 2.40 2.38 2uvhA1 GLN 189 HG3 0.15 0.04 0.02 -0.04 2.39 2.56 2uvhA1 GLN 189 HE21 0.23 -0.00 -0.03 -0.04 6.97 7.12 2uvhA1 GLN 189 HE22 0.26 0.05 -0.04 -0.04 7.69 7.91 2uvhA1 ASP 190 H -0.01 0.06 -0.29 -0.55 8.40 7.61 2uvhA1 ASP 190 HA 0.01 0.08 0.46 -0.75 4.63 4.43 2uvhA1 ASP 190 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 2uvhA1 ASP 190 HB3 0.04 0.10 0.10 -0.04 2.70 2.90 2uvhA1 THR 191 H 0.11 0.49 -0.10 -0.55 8.28 8.23 2uvhA1 THR 191 HA 0.08 0.03 0.48 -0.75 4.39 4.22 2uvhA1 THR 191 HB 0.38 0.07 0.07 -0.04 4.32 4.80 2uvhA1 THR 191 HG23 0.40 -0.00 -0.10 -0.04 1.22 1.47 2uvhA1 LEU 192 H 0.03 0.57 -0.15 -0.55 8.37 8.27 2uvhA1 LEU 192 HA -0.51 -0.01 0.31 -0.75 4.35 3.39 2uvhA1 LEU 192 HB2 -0.82 -0.02 0.09 -0.04 1.64 0.86 2uvhA1 LEU 192 HB3 -0.08 0.12 0.15 -0.04 1.64 1.78 2uvhA1 LEU 192 HG -0.11 0.02 -0.20 -0.04 1.64 1.32 2uvhA1 LEU 192 HD13 -0.36 -0.02 0.00 -0.04 0.93 0.51 2uvhA1 LEU 192 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 2uvhA1 ALA 193 H 0.21 0.44 -0.18 -0.55 8.40 8.33 2uvhA1 ALA 193 HA 0.55 0.02 0.49 -0.75 4.34 4.65 2uvhA1 ALA 193 HB3 0.43 0.02 0.09 -0.04 1.41 1.91 2uvhA1 LEU 194 H 0.10 0.44 -0.17 -0.55 8.37 8.19 2uvhA1 LEU 194 HA -0.16 0.07 0.41 -0.75 4.35 3.92 2uvhA1 LEU 194 HB2 -0.66 0.03 0.06 -0.04 1.64 1.03 2uvhA1 LEU 194 HB3 -0.10 0.03 0.18 -0.04 1.64 1.71 2uvhA1 LEU 194 HG -0.06 0.01 -0.03 -0.04 1.64 1.51 2uvhA1 LEU 194 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2uvhA1 LEU 194 HD23 0.17 -0.02 -0.23 -0.04 0.89 0.78 2uvhA1 ILE 195 H -0.10 0.62 0.04 -0.55 8.25 8.27 2uvhA1 ILE 195 HA -0.39 0.04 0.47 -0.75 4.18 3.55 2uvhA1 ILE 195 HB -1.16 0.04 0.06 -0.04 1.89 0.79 2uvhA1 ILE 195 HG12 -0.32 -0.01 -0.04 -0.04 1.49 1.08 2uvhA1 ILE 195 HG13 -0.16 0.03 0.04 -0.04 1.21 1.08 2uvhA1 ILE 195 HG23 -1.06 0.01 0.04 -0.04 0.93 -0.12 2uvhA1 ILE 195 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.82 2uvhA1 ARG 196 H 0.09 0.48 -0.21 -0.55 8.46 8.27 2uvhA1 ARG 196 HA 0.22 -0.04 0.57 -0.75 4.34 4.34 2uvhA1 ARG 196 HB2 0.34 -0.04 0.11 -0.04 1.90 2.26 2uvhA1 ARG 196 HB3 0.16 0.15 0.15 -0.04 1.80 2.22 2uvhA1 ARG 196 HG2 -0.06 0.13 -0.41 -0.04 1.67 1.29 2uvhA1 ARG 196 HG3 0.02 -0.09 -0.00 -0.04 1.67 1.56 2uvhA1 ARG 196 HD2 -1.11 -0.07 -0.02 -0.04 3.22 1.98 2uvhA1 ARG 196 HD3 -1.33 0.03 -0.05 -0.04 3.22 1.83 2uvhA1 SER 197 H 0.15 0.49 -0.14 -0.55 8.46 8.41 2uvhA1 SER 197 HA 0.16 0.04 0.68 -0.75 4.49 4.61 2uvhA1 SER 197 HB2 0.39 0.13 0.22 -0.04 3.95 4.65 2uvhA1 SER 197 HB3 0.41 0.01 0.26 -0.04 3.93 4.57 2uvhA1 TYR 198 H -0.05 0.49 -0.09 -0.55 8.29 8.09 2uvhA1 TYR 198 HA -0.48 0.02 0.52 -0.75 4.56 3.87 2uvhA1 TYR 198 HB2 -2.06 -0.01 0.11 -0.04 3.06 1.06 2uvhA1 TYR 198 HB3 -0.73 0.12 0.20 -0.04 2.98 2.53 2uvhA1 TYR 198 HD2 -1.72 0.02 -0.12 -0.04 7.15 5.28 2uvhA1 TYR 198 HE2 -0.35 -0.05 -0.05 -0.04 6.85 6.36 2uvhA1 MET 199 H -0.09 0.65 -0.05 -0.55 8.47 8.43 2uvhA1 MET 199 HA -0.14 -0.02 0.51 -0.75 4.52 4.12 2uvhA1 MET 199 HB2 0.01 0.08 0.15 -0.04 2.15 2.34 2uvhA1 MET 199 HB3 -0.29 -0.08 0.04 -0.04 2.03 1.65 2uvhA1 MET 199 HG2 -0.18 0.27 0.08 -0.04 2.63 2.75 2uvhA1 MET 199 HG3 -0.09 -0.08 -0.04 -0.04 2.56 2.31 2uvhA1 MET 199 HE3 -0.46 -0.02 0.01 -0.04 2.10 1.59 2uvhA1 THR 200 H 0.01 0.75 -0.11 -0.55 8.28 8.38 2uvhA1 THR 200 HA 0.04 -0.07 0.62 -0.75 4.39 4.22 2uvhA1 THR 200 HB 0.05 0.17 0.16 -0.04 4.32 4.67 2uvhA1 THR 200 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.08 2uvhA1 GLN 201 H -0.05 0.59 -0.10 -0.55 8.47 8.36 2uvhA1 GLN 201 HA -0.03 0.13 0.58 -0.75 4.36 4.29 2uvhA1 GLN 201 HB2 -0.23 0.11 0.22 -0.04 2.15 2.21 2uvhA1 GLN 201 HB3 -0.02 -0.17 0.12 -0.04 2.02 1.91 2uvhA1 GLN 201 HG2 0.13 0.06 0.16 -0.04 2.40 2.71 2uvhA1 GLN 201 HG3 0.17 0.54 0.13 -0.04 2.39 3.19 2uvhA1 GLN 201 HE21 0.64 0.56 0.22 -0.04 6.97 8.34 2uvhA1 GLN 201 HE22 0.54 0.38 0.14 -0.04 7.69 8.72 2uvhA1 LYS 202 H -0.36 0.32 -0.28 -0.55 8.42 7.54 2uvhA1 LYS 202 HA -0.38 0.08 0.29 -0.75 4.32 3.56 2uvhA1 LYS 202 HB2 -0.77 0.02 0.09 -0.04 1.87 1.17 2uvhA1 LYS 202 HB3 -0.72 0.01 0.11 -0.04 1.79 1.14 2uvhA1 LYS 202 HG2 -1.26 -0.00 -0.12 -0.04 1.46 0.03 2uvhA1 LYS 202 HG3 -0.51 0.01 0.03 -0.04 1.46 0.95 2uvhA1 LYS 202 HD2 -0.42 -0.00 -0.02 -0.04 1.69 1.20 2uvhA1 LYS 202 HD3 -0.42 -0.05 -0.04 -0.04 1.68 1.14 2uvhA1 LYS 202 HE2 -0.27 0.01 -0.02 -0.04 2.99 2.66 2uvhA1 LYS 202 HE3 -0.19 0.00 -0.01 -0.04 2.99 2.74 2uvhA1 TYR 203 H -0.10 0.43 0.00 -0.55 8.29 8.07 2uvhA1 TYR 203 HA -0.07 0.19 0.81 -0.75 4.56 4.74 2uvhA1 TYR 203 HB2 -0.13 0.11 0.09 -0.04 3.06 3.09 2uvhA1 TYR 203 HB3 -0.07 -0.05 0.04 -0.04 2.98 2.86 2uvhA1 TYR 203 HD2 -0.16 0.08 0.03 -0.04 7.15 7.06 2uvhA1 TYR 203 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 2uvhA1 ASN 204 H 0.01 0.40 0.04 -0.55 8.53 8.43 2uvhA1 ASN 204 HA 0.03 0.08 0.37 -0.75 4.76 4.48 2uvhA1 ASN 204 HB2 -0.01 0.05 -0.16 -0.04 2.88 2.72 2uvhA1 ASN 204 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 2uvhA1 ASN 204 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 2uvhA1 ASN 204 HD22 0.01 0.02 0.07 -0.04 7.74 7.79 2uvhA1 ILE 205 H 0.10 0.09 -0.21 -0.55 8.25 7.67 2uvhA1 ILE 205 HA 0.06 0.20 0.77 -0.75 4.18 4.46 2uvhA1 ILE 205 HB 0.07 0.03 0.02 -0.04 1.89 1.97 2uvhA1 ILE 205 HG12 0.10 -0.01 -0.16 -0.04 1.49 1.38 2uvhA1 ILE 205 HG13 0.18 -0.06 -0.17 -0.04 1.21 1.12 2uvhA1 ILE 205 HG23 0.06 0.07 -0.13 -0.04 0.93 0.89 2uvhA1 ILE 205 HD13 0.12 -0.01 -0.17 -0.04 0.88 0.78 2uvhA1 PRO 206 HA 0.03 0.05 0.51 -0.51 4.44 4.52 2uvhA1 PRO 206 HB2 0.04 0.10 -0.03 -0.04 2.28 2.35 2uvhA1 PRO 206 HB3 0.05 0.02 0.17 -0.04 2.02 2.21 2uvhA1 PRO 206 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 2uvhA1 PRO 206 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 2uvhA1 PRO 206 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 2uvhA1 PRO 206 HD3 0.05 0.21 0.15 -0.04 3.65 4.01 2uvhA1 THR 207 H -0.02 0.12 0.18 -0.55 8.28 8.01 2uvhA1 THR 207 HA -0.37 0.11 0.48 -0.75 4.39 3.85 2uvhA1 THR 207 HB -0.03 -0.06 0.06 -0.04 4.32 4.26 2uvhA1 THR 207 HG23 -0.10 -0.00 0.00 -0.04 1.22 1.08 2uvhA1 ILE 208 H 0.06 0.11 -0.03 -0.55 8.25 7.85 2uvhA1 ILE 208 HA 0.10 0.14 0.86 -0.75 4.18 4.52 2uvhA1 ILE 208 HB 0.13 -0.11 0.02 -0.04 1.89 1.89 2uvhA1 ILE 208 HG12 -0.19 0.07 -0.24 -0.04 1.49 1.09 2uvhA1 ILE 208 HG13 0.24 0.04 -0.29 -0.04 1.21 1.16 2uvhA1 ILE 208 HG23 0.01 0.01 -0.36 -0.04 0.93 0.55 2uvhA1 ILE 208 HD13 0.28 -0.02 -0.29 -0.04 0.88 0.80 2uvhA1 ASP 209 H 0.02 0.89 0.22 -0.55 8.40 8.97 2uvhA1 ASP 209 HA 0.03 0.08 0.71 -0.75 4.63 4.70 2uvhA1 ASP 209 HB2 0.04 0.04 -0.11 -0.04 2.71 2.64 2uvhA1 ASP 209 HB3 0.02 0.20 -0.03 -0.04 2.70 2.85 2uvhA1 GLU 210 H 0.03 0.22 0.02 -0.55 8.60 8.33 2uvhA1 GLU 210 HA -0.03 0.11 0.44 -0.75 4.29 4.05 2uvhA1 GLU 210 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 2uvhA1 GLU 210 HB3 0.05 0.10 0.01 -0.04 1.99 2.11 2uvhA1 GLU 210 HG2 0.10 0.02 -0.05 -0.04 2.34 2.37 2uvhA1 GLU 210 HG3 0.10 -0.05 -0.12 -0.04 2.34 2.23 2uvhA1 ALA 211 H 0.01 0.05 -0.04 -0.55 8.40 7.88 2uvhA1 ALA 211 HA -0.00 0.11 0.43 -0.75 4.34 4.13 2uvhA1 ALA 211 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2uvhA1 ASN 212 H -0.01 0.01 -0.41 -0.55 8.53 7.58 2uvhA1 ASN 212 HA -0.02 0.24 0.65 -0.75 4.76 4.88 2uvhA1 ASN 212 HB2 -0.00 -0.01 -0.04 -0.04 2.88 2.79 2uvhA1 ASN 212 HB3 -0.01 0.04 0.06 -0.04 2.79 2.84 2uvhA1 ASN 212 HD21 0.00 -0.02 -0.12 -0.04 7.03 6.85 2uvhA1 ASN 212 HD22 -0.01 0.11 -0.11 -0.04 7.74 7.69 2uvhA1 LYS 213 H -0.06 0.30 -0.54 -0.55 8.42 7.57 2uvhA1 LYS 213 HA -0.15 -0.05 0.27 -0.75 4.32 3.64 2uvhA1 LYS 213 HB2 -0.11 0.06 0.11 -0.04 1.87 1.90 2uvhA1 LYS 213 HB3 -0.18 -0.07 0.03 -0.04 1.79 1.53 2uvhA1 LYS 213 HG2 -0.15 -0.01 0.04 -0.04 1.46 1.29 2uvhA1 LYS 213 HG3 -0.08 0.07 -0.11 -0.04 1.46 1.30 2uvhA1 LYS 213 HD2 -0.08 -0.05 -0.04 -0.04 1.69 1.49 2uvhA1 LYS 213 HD3 -0.12 -0.03 -0.03 -0.04 1.68 1.46 2uvhA1 LYS 213 HE2 -0.12 0.11 0.09 -0.04 2.99 3.03 2uvhA1 LYS 213 HE3 -0.07 -0.08 0.04 -0.04 2.99 2.84 2uvhA1 LYS 214 H -0.10 0.47 0.02 -0.55 8.42 8.25 2uvhA1 LYS 214 HA -0.20 0.04 0.60 -0.75 4.32 4.00 2uvhA1 LYS 214 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2uvhA1 LYS 214 HB3 -0.05 0.25 -0.25 -0.04 1.79 1.71 2uvhA1 LYS 214 HG2 -0.02 -0.10 -0.40 -0.04 1.46 0.91 2uvhA1 LYS 214 HG3 0.03 -0.02 -0.36 -0.04 1.46 1.08 2uvhA1 LYS 214 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 2uvhA1 LYS 214 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 2uvhA1 LYS 214 HE2 0.03 -0.12 -0.10 -0.04 2.99 2.76 2uvhA1 LYS 214 HE3 0.06 0.12 -0.10 -0.04 2.99 3.04 2uvhA1 PHE 215 H -0.04 0.14 0.12 -0.55 8.34 8.01 2uvhA1 PHE 215 HA 0.07 0.06 0.78 -0.75 4.62 4.78 2uvhA1 PHE 215 HB2 0.32 0.04 0.11 -0.04 3.15 3.58 2uvhA1 PHE 215 HB3 0.41 -0.06 0.05 -0.04 3.06 3.42 2uvhA1 PHE 215 HD2 0.07 0.14 0.02 -0.04 7.28 7.46 2uvhA1 PHE 215 HE2 -0.06 -0.05 -0.08 -0.04 7.38 7.16 2uvhA1 PHE 215 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.30 2uvhA1 ALA 216 H 0.09 0.59 0.12 -0.55 8.40 8.65 2uvhA1 ALA 216 HA 0.09 0.12 0.40 -0.75 4.34 4.20 2uvhA1 ALA 216 HB3 0.04 0.02 -0.16 -0.04 1.41 1.26 2uvhA1 TYR 217 H -0.12 0.04 -0.11 -0.55 8.29 7.55 2uvhA1 TYR 217 HA -0.24 0.04 0.33 -0.75 4.56 3.93 2uvhA1 TYR 217 HB2 -1.47 -0.02 -0.01 -0.04 3.06 1.52 2uvhA1 TYR 217 HB3 -0.83 -0.06 -0.05 -0.04 2.98 2.00 2uvhA1 TYR 217 HD2 -1.58 -0.00 -0.14 -0.04 7.15 5.39 2uvhA1 TYR 217 HE2 -0.21 0.07 -0.12 -0.04 6.85 6.55 2uvhA1 SER 218 H -0.05 0.10 0.19 -0.55 8.46 8.14 2uvhA1 SER 218 HA 0.09 0.26 0.66 -0.75 4.49 4.75 2uvhA1 SER 218 HB2 0.02 0.08 0.17 -0.04 3.95 4.19 2uvhA1 SER 218 HB3 -0.03 0.14 0.18 -0.04 3.93 4.18 2uvhA1 PRO 219 HA 0.33 0.12 0.37 -0.51 4.44 4.75 2uvhA1 PRO 219 HB2 0.10 0.01 -0.00 -0.04 2.28 2.35 2uvhA1 PRO 219 HB3 0.13 0.06 0.07 -0.04 2.02 2.24 2uvhA1 PRO 219 HG2 0.08 0.07 0.08 -0.04 2.03 2.23 2uvhA1 PRO 219 HG3 0.13 0.11 0.09 -0.04 2.03 2.32 2uvhA1 PRO 219 HD2 0.07 0.07 0.21 -0.04 3.68 4.00 2uvhA1 PRO 219 HD3 0.11 0.24 0.23 -0.04 3.65 4.20 2uvhA1 GLU 220 H 0.06 0.14 -0.30 -0.55 8.60 7.95 2uvhA1 GLU 220 HA 0.08 0.08 0.46 -0.75 4.29 4.16 2uvhA1 GLU 220 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2uvhA1 GLU 220 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.94 2uvhA1 GLU 220 HG2 0.02 0.06 -0.01 -0.04 2.34 2.37 2uvhA1 GLU 220 HG3 0.02 0.02 -0.06 -0.04 2.34 2.27 2uvhA1 GLN 221 H -0.09 0.13 -0.18 -0.55 8.47 7.78 2uvhA1 GLN 221 HA -0.19 0.09 0.56 -0.75 4.36 4.08 2uvhA1 GLN 221 HB2 -0.39 0.03 0.12 -0.04 2.15 1.86 2uvhA1 GLN 221 HB3 -0.79 0.05 0.02 -0.04 2.02 1.26 2uvhA1 GLN 221 HG2 -0.92 0.07 0.03 -0.04 2.40 1.54 2uvhA1 GLN 221 HG3 -0.42 -0.07 0.01 -0.04 2.39 1.86 2uvhA1 GLN 221 HE21 -0.57 0.09 -0.01 -0.04 6.97 6.44 2uvhA1 GLN 221 HE22 -2.18 0.03 -0.01 -0.04 7.69 5.49 2uvhA1 TRP 222 H 0.13 0.46 -0.30 -0.55 7.97 7.71 2uvhA1 TRP 222 HA 0.23 0.05 0.54 -0.75 4.62 4.68 2uvhA1 TRP 222 HB2 0.16 0.12 0.05 -0.04 3.23 3.53 2uvhA1 TRP 222 HB3 0.28 -0.03 0.01 -0.04 3.23 3.45 2uvhA1 TRP 222 HD1 0.14 0.05 -0.23 -0.04 7.22 7.14 2uvhA1 TRP 222 HE1 0.09 0.07 -0.06 -0.04 10.20 10.26 2uvhA1 TRP 222 HE3 -0.13 -0.09 0.05 -0.04 7.59 7.38 2uvhA1 TRP 222 HZ2 -1.18 -0.01 -0.00 -0.04 7.44 6.21 2uvhA1 TRP 222 HZ3 -1.75 -0.01 -0.04 -0.04 7.13 5.29 2uvhA1 TRP 222 HH2 -0.60 0.01 -0.03 -0.04 7.19 6.53 2uvhA1 VAL 223 H 0.28 0.42 -0.14 -0.55 8.24 8.24 2uvhA1 VAL 223 HA 0.28 -0.01 0.52 -0.75 4.13 4.17 2uvhA1 VAL 223 HB 0.13 0.15 0.18 -0.04 2.12 2.54 2uvhA1 VAL 223 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 2uvhA1 VAL 223 HG23 0.14 0.06 0.07 -0.04 0.95 1.18 2uvhA1 GLU 224 H 0.11 0.63 -0.13 -0.55 8.60 8.66 2uvhA1 GLU 224 HA 0.08 -0.00 0.34 -0.75 4.29 3.95 2uvhA1 GLU 224 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 2uvhA1 GLU 224 HB3 0.01 0.11 0.14 -0.04 1.99 2.20 2uvhA1 GLU 224 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.15 2uvhA1 GLU 224 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2uvhA1 PHE 225 H 0.27 0.44 -0.30 -0.55 8.34 8.18 2uvhA1 PHE 225 HA -0.08 0.05 0.43 -0.75 4.62 4.27 2uvhA1 PHE 225 HB2 -0.08 0.17 0.14 -0.04 3.15 3.35 2uvhA1 PHE 225 HB3 0.20 0.06 0.15 -0.04 3.06 3.42 2uvhA1 PHE 225 HD2 -0.41 0.01 -0.20 -0.04 7.28 6.64 2uvhA1 PHE 225 HE2 -0.09 -0.02 -0.09 -0.04 7.38 7.14 2uvhA1 PHE 225 HZ -0.09 0.19 0.06 -0.04 7.32 7.44 2uvhA1 PHE 226 H 0.53 0.53 -0.04 -0.55 8.34 8.81 2uvhA1 PHE 226 HA 0.33 0.03 0.55 -0.75 4.62 4.77 2uvhA1 PHE 226 HB2 0.21 0.14 0.18 -0.04 3.15 3.64 2uvhA1 PHE 226 HB3 0.16 -0.06 0.08 -0.04 3.06 3.20 2uvhA1 PHE 226 HD2 0.16 0.15 0.04 -0.04 7.28 7.59 2uvhA1 PHE 226 HE2 -0.42 -0.01 -0.05 -0.04 7.38 6.86 2uvhA1 PHE 226 HZ -0.92 0.00 -0.05 -0.04 7.32 6.32 2uvhA1 THR 227 H 0.25 0.67 -0.12 -0.55 8.28 8.53 2uvhA1 THR 227 HA 0.14 -0.02 0.51 -0.75 4.39 4.27 2uvhA1 THR 227 HB 0.07 0.11 0.04 -0.04 4.32 4.50 2uvhA1 THR 227 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2uvhA1 MET 228 H 0.01 0.45 -0.33 -0.55 8.47 8.05 2uvhA1 MET 228 HA -0.12 0.04 0.54 -0.75 4.52 4.23 2uvhA1 MET 228 HB2 -0.31 0.08 0.14 -0.04 2.15 2.01 2uvhA1 MET 228 HB3 -0.27 0.13 0.17 -0.04 2.03 2.02 2uvhA1 MET 228 HG2 -0.28 -0.03 -0.22 -0.04 2.63 2.06 2uvhA1 MET 228 HG3 -0.32 -0.05 0.05 -0.04 2.56 2.19 2uvhA1 MET 228 HE3 -0.69 -0.01 -0.05 -0.04 2.10 1.30 2uvhA1 TYR 229 H 0.13 0.41 -0.13 -0.55 8.29 8.15 2uvhA1 TYR 229 HA -0.00 0.02 0.43 -0.75 4.56 4.25 2uvhA1 TYR 229 HB2 0.10 0.01 0.11 -0.04 3.06 3.24 2uvhA1 TYR 229 HB3 0.15 0.19 0.18 -0.04 2.98 3.46 2uvhA1 TYR 229 HD2 0.11 0.03 -0.06 -0.04 7.15 7.19 2uvhA1 TYR 229 HE2 0.05 0.03 -0.01 -0.04 6.85 6.88 2uvhA1 LYS 230 H 0.16 0.48 -0.20 -0.55 8.42 8.31 2uvhA1 LYS 230 HA -0.11 0.01 0.39 -0.75 4.32 3.86 2uvhA1 LYS 230 HB2 0.19 -0.02 0.12 -0.04 1.87 2.11 2uvhA1 LYS 230 HB3 0.09 0.09 0.17 -0.04 1.79 2.10 2uvhA1 LYS 230 HG2 0.06 -0.04 0.00 -0.04 1.46 1.45 2uvhA1 LYS 230 HG3 0.02 0.01 -0.09 -0.04 1.46 1.36 2uvhA1 LYS 230 HD2 0.04 -0.03 0.05 -0.04 1.69 1.72 2uvhA1 LYS 230 HD3 0.12 -0.04 0.01 -0.04 1.68 1.73 2uvhA1 LYS 230 HE2 0.06 -0.03 0.02 -0.04 2.99 2.99 2uvhA1 LYS 230 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 2uvhA1 THR 231 H -0.02 0.54 -0.17 -0.55 8.28 8.07 2uvhA1 THR 231 HA -0.03 0.02 0.44 -0.75 4.39 4.07 2uvhA1 THR 231 HB -0.07 0.12 0.21 -0.04 4.32 4.54 2uvhA1 THR 231 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 2uvhA1 MET 232 H -0.11 0.49 -0.16 -0.55 8.47 8.13 2uvhA1 MET 232 HA -0.05 0.05 0.30 -0.75 4.52 4.07 2uvhA1 MET 232 HB2 -0.15 0.07 0.09 -0.04 2.15 2.12 2uvhA1 MET 232 HB3 -0.05 -0.06 -0.02 -0.04 2.03 1.86 2uvhA1 MET 232 HG2 -0.03 -0.04 -0.01 -0.04 2.63 2.51 2uvhA1 MET 232 HG3 -0.09 0.25 0.10 -0.04 2.56 2.78 2uvhA1 MET 232 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 2uvhA1 VAL 233 H -0.29 0.54 -0.11 -0.55 8.24 7.83 2uvhA1 VAL 233 HA -0.13 0.08 0.59 -0.75 4.13 3.92 2uvhA1 VAL 233 HB -0.32 0.08 0.18 -0.04 2.12 2.02 2uvhA1 VAL 233 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 2uvhA1 VAL 233 HG23 -0.56 0.00 0.00 -0.04 0.95 0.36 2uvhA1 ASP 234 H -0.07 0.57 -0.04 -0.55 8.40 8.32 2uvhA1 ASP 234 HA 0.01 0.02 0.54 -0.75 4.63 4.45 2uvhA1 ASP 234 HB2 -0.02 0.12 0.18 -0.04 2.71 2.94 2uvhA1 ASP 234 HB3 0.00 -0.04 -0.00 -0.04 2.70 2.62 2uvhA1 ASN 235 H -0.01 0.51 -0.12 -0.55 8.53 8.36 2uvhA1 ASN 235 HA 0.02 0.08 0.66 -0.75 4.76 4.76 2uvhA1 ASN 235 HB2 -0.00 -0.00 0.13 -0.04 2.88 2.96 2uvhA1 ASN 235 HB3 0.01 0.11 0.24 -0.04 2.79 3.11 2uvhA1 ASN 235 HD21 -0.00 -0.10 -0.04 -0.04 7.03 6.84 2uvhA1 ASN 235 HD22 0.00 0.15 -0.01 -0.04 7.74 7.84 2uvhA1 HIS 236 H 0.07 0.23 -0.70 -0.55 8.41 7.46 2uvhA1 HIS 236 HA 0.07 0.08 0.25 -0.75 4.63 4.27 2uvhA1 HIS 236 HB2 -0.07 -0.05 -0.39 -0.04 3.26 2.72 2uvhA1 HIS 236 HB3 -0.08 0.05 -0.21 -0.04 3.20 2.92 2uvhA1 HIS 236 HD2 -0.34 0.04 0.19 -0.04 6.97 6.82 2uvhA1 HIS 236 HE1 -0.33 0.04 0.10 -0.04 7.75 7.51 2uvhA1 VAL 237 H 0.02 0.67 0.03 -0.55 8.24 8.42 2uvhA1 VAL 237 HA 0.03 0.06 0.42 -0.75 4.13 3.88 2uvhA1 VAL 237 HB -0.00 -0.06 0.03 -0.04 2.12 2.06 2uvhA1 VAL 237 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.82 2uvhA1 VAL 237 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 2uvhA1 MET 238 H 0.00 0.23 -0.07 -0.55 8.47 8.09 2uvhA1 MET 238 HA -0.11 0.39 0.79 -0.75 4.52 4.83 2uvhA1 MET 238 HB2 -0.13 -0.13 -0.09 -0.04 2.15 1.76 2uvhA1 MET 238 HB3 -0.01 -0.03 -0.55 -0.04 2.03 1.41 2uvhA1 MET 238 HG2 -0.11 0.21 -0.36 -0.04 2.63 2.34 2uvhA1 MET 238 HG3 -0.02 -0.11 -0.15 -0.04 2.56 2.24 2uvhA1 MET 238 HE3 -0.12 0.00 -0.08 -0.04 2.10 1.87 2uvhA1 PRO 239 HA -0.56 0.05 0.63 -0.51 4.44 4.05 2uvhA1 PRO 239 HB2 -0.33 -0.07 0.06 -0.04 2.28 1.90 2uvhA1 PRO 239 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.95 2uvhA1 PRO 239 HG2 -2.29 -0.03 0.05 -0.04 2.03 -0.28 2uvhA1 PRO 239 HG3 -1.46 0.16 0.02 -0.04 2.03 0.71 2uvhA1 PRO 239 HD2 -0.67 -0.15 0.29 -0.04 3.68 3.11 2uvhA1 PRO 239 HD3 -0.90 0.38 0.25 -0.04 3.65 3.34 2uvhA1 SER 240 H -0.02 0.13 0.25 -0.55 8.46 8.27 2uvhA1 SER 240 HA 0.04 0.15 0.63 -0.75 4.49 4.56 2uvhA1 SER 240 HB2 0.04 -0.01 0.24 -0.04 3.95 4.18 2uvhA1 SER 240 HB3 0.00 0.21 0.21 -0.04 3.93 4.31 2uvhA1 THR 241 H 0.14 0.20 0.15 -0.55 8.28 8.22 2uvhA1 THR 241 HA 0.12 0.14 0.48 -0.75 4.39 4.38 2uvhA1 THR 241 HB 0.16 0.03 0.05 -0.04 4.32 4.52 2uvhA1 THR 241 HG23 0.08 0.01 -0.01 -0.04 1.22 1.25 2uvhA1 LYS 242 H -0.02 0.03 -0.18 -0.55 8.42 7.70 2uvhA1 LYS 242 HA 0.01 0.16 0.57 -0.75 4.32 4.30 2uvhA1 LYS 242 HB2 -0.90 0.01 -0.02 -0.04 1.87 0.92 2uvhA1 LYS 242 HB3 -0.17 -0.03 0.05 -0.04 1.79 1.59 2uvhA1 LYS 242 HG2 -0.06 0.03 -0.22 -0.04 1.46 1.16 2uvhA1 LYS 242 HG3 -0.29 0.01 -0.01 -0.04 1.46 1.13 2uvhA1 LYS 242 HD2 -0.11 0.01 -0.03 -0.04 1.69 1.52 2uvhA1 LYS 242 HD3 -0.49 0.06 -0.04 -0.04 1.68 1.17 2uvhA1 LYS 242 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.85 2uvhA1 LYS 242 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2uvhA1 TYR 243 H 0.19 0.01 -0.13 -0.55 8.29 7.81 2uvhA1 TYR 243 HA 0.12 0.13 0.47 -0.75 4.56 4.52 2uvhA1 TYR 243 HB2 0.10 0.01 0.12 -0.04 3.06 3.26 2uvhA1 TYR 243 HB3 0.06 -0.04 0.13 -0.04 2.98 3.09 2uvhA1 TYR 243 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.12 2uvhA1 TYR 243 HE2 0.49 0.03 -0.04 -0.04 6.85 7.28 2uvhA1 TYR 244 H 0.31 0.49 -0.26 -0.55 8.29 8.28 2uvhA1 TYR 244 HA 0.29 0.04 0.37 -0.75 4.56 4.50 2uvhA1 TYR 244 HB2 -0.03 0.16 0.05 -0.04 3.06 3.20 2uvhA1 TYR 244 HB3 0.10 0.02 0.07 -0.04 2.98 3.13 2uvhA1 TYR 244 HD2 -0.18 0.05 -0.13 -0.04 7.15 6.86 2uvhA1 TYR 244 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.83 2uvhA1 ALA 245 H 0.29 0.30 -0.51 -0.55 8.40 7.92 2uvhA1 ALA 245 HA 0.22 0.02 0.44 -0.75 4.34 4.26 2uvhA1 ALA 245 HB3 0.23 0.02 0.12 -0.04 1.41 1.74 2uvhA1 SER 246 H 0.04 0.49 -0.56 -0.55 8.46 7.89 2uvhA1 SER 246 HA -0.06 0.06 0.48 -0.75 4.49 4.22 2uvhA1 SER 246 HB2 -0.17 -0.07 0.14 -0.04 3.95 3.81 2uvhA1 SER 246 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 2uvhA1 PHE 247 H 0.09 0.21 -0.49 -0.55 8.34 7.60 2uvhA1 PHE 247 HA -0.09 0.14 0.70 -0.75 4.62 4.62 2uvhA1 PHE 247 HB2 -0.14 0.19 0.15 -0.04 3.15 3.31 2uvhA1 PHE 247 HB3 -0.16 -0.12 0.01 -0.04 3.06 2.74 2uvhA1 PHE 247 HD2 -0.15 0.05 0.05 -0.04 7.28 7.19 2uvhA1 PHE 247 HE2 -0.50 -0.01 -0.04 -0.04 7.38 6.78 2uvhA1 PHE 247 HZ -0.02 0.03 -0.03 -0.04 7.32 7.27 2uvhA1 GLY 248 H 0.08 0.26 0.10 -0.55 8.43 8.32 2uvhA1 GLY 248 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 2uvhA1 GLY 248 HA3 0.04 0.09 0.52 -0.51 4.01 4.15 2uvhA1 LYS 249 H 0.04 0.15 0.13 -0.55 8.42 8.19 2uvhA1 LYS 249 HA 0.09 0.20 0.61 -0.75 4.32 4.47 2uvhA1 LYS 249 HB2 0.06 0.04 0.06 -0.04 1.87 1.99 2uvhA1 LYS 249 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 2uvhA1 LYS 249 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 2uvhA1 LYS 249 HG3 0.05 -0.02 -0.07 -0.04 1.46 1.38 2uvhA1 LYS 249 HD2 0.09 0.04 0.12 -0.04 1.69 1.90 2uvhA1 LYS 249 HD3 0.07 0.02 0.04 -0.04 1.68 1.76 2uvhA1 LYS 249 HE2 0.06 -0.04 0.00 -0.04 2.99 2.97 2uvhA1 LYS 249 HE3 0.07 -0.05 0.01 -0.04 2.99 2.98 2uvhA1 SER 250 H 0.02 0.01 -0.38 -0.55 8.46 7.57 2uvhA1 SER 250 HA -0.00 -0.03 0.23 -0.75 4.49 3.94 2uvhA1 SER 250 HB2 -0.05 0.16 -0.29 -0.04 3.95 3.73 2uvhA1 SER 250 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 2uvhA1 ASN 251 H -0.10 0.08 0.13 -0.55 8.53 8.09 2uvhA1 ASN 251 HA -0.06 0.07 0.65 -0.75 4.76 4.67 2uvhA1 ASN 251 HB2 -0.66 0.04 0.08 -0.04 2.88 2.30 2uvhA1 ASN 251 HB3 -1.08 -0.07 0.07 -0.04 2.79 1.66 2uvhA1 ASN 251 HD21 0.09 0.01 0.06 -0.04 7.03 7.16 2uvhA1 ASN 251 HD22 -0.08 0.05 0.06 -0.04 7.74 7.73 2uvhA1 MET 252 H 0.00 0.10 0.14 -0.55 8.47 8.16 2uvhA1 MET 252 HA 0.10 0.18 0.26 -0.75 4.52 4.30 2uvhA1 MET 252 HB2 0.31 0.03 0.10 -0.04 2.15 2.55 2uvhA1 MET 252 HB3 0.18 -0.07 0.11 -0.04 2.03 2.22 2uvhA1 MET 252 HG2 0.43 0.04 0.02 -0.04 2.63 3.07 2uvhA1 MET 252 HG3 0.34 -0.02 -0.06 -0.04 2.56 2.77 2uvhA1 MET 252 HE3 -0.05 -0.02 -0.06 -0.04 2.10 1.93 2uvhA1 TYR 253 H -0.47 0.01 -0.19 -0.55 8.29 7.09 2uvhA1 TYR 253 HA -0.77 0.15 0.34 -0.75 4.56 3.53 2uvhA1 TYR 253 HB2 -0.29 0.21 0.20 -0.04 3.06 3.14 2uvhA1 TYR 253 HB3 -0.84 -0.07 0.03 -0.04 2.98 2.05 2uvhA1 TYR 253 HD2 -0.27 0.04 -0.05 -0.04 7.15 6.83 2uvhA1 TYR 253 HE2 -0.04 -0.04 0.02 -0.04 6.85 6.75 2uvhA1 GLU 254 H -0.28 0.27 -0.88 -0.55 8.60 7.16 2uvhA1 GLU 254 HA 0.04 0.23 0.76 -0.75 4.29 4.57 2uvhA1 GLU 254 HB2 -0.32 -0.03 0.00 -0.04 2.09 1.70 2uvhA1 GLU 254 HB3 -0.08 -0.02 0.08 -0.04 1.99 1.93 2uvhA1 GLU 254 HG2 0.02 0.12 0.02 -0.04 2.34 2.46 2uvhA1 GLU 254 HG3 -0.14 -0.06 -0.22 -0.04 2.34 1.88 2uvhA1 MET 255 H -0.01 0.33 -0.12 -0.55 8.47 8.12 2uvhA1 MET 255 HA -0.09 0.07 0.61 -0.75 4.52 4.35 2uvhA1 MET 255 HB2 -0.10 0.13 0.17 -0.04 2.15 2.31 2uvhA1 MET 255 HB3 -0.46 -0.01 0.07 -0.04 2.03 1.59 2uvhA1 MET 255 HG2 -0.09 -0.02 -0.10 -0.04 2.63 2.38 2uvhA1 MET 255 HG3 -0.06 0.10 -0.14 -0.04 2.56 2.41 2uvhA1 MET 255 HE3 -0.33 0.01 0.02 -0.04 2.10 1.75 2uvhA1 LYS 256 H -0.13 0.17 0.16 -0.55 8.42 8.07 2uvhA1 LYS 256 HA -0.08 0.10 0.51 -0.75 4.32 4.09 2uvhA1 LYS 256 HB2 -0.07 0.02 0.18 -0.04 1.87 1.96 2uvhA1 LYS 256 HB3 -0.09 0.03 -0.03 -0.04 1.79 1.66 2uvhA1 LYS 256 HG2 -0.03 0.01 0.07 -0.04 1.46 1.47 2uvhA1 LYS 256 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 2uvhA1 LYS 256 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2uvhA1 LYS 256 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2uvhA1 LYS 256 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2uvhA1 LYS 256 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2uvhA1 PRO 257 HA -0.47 0.10 0.37 -0.51 4.44 3.92 2uvhA1 PRO 257 HB2 -2.84 0.05 -0.09 -0.04 2.28 -0.63 2uvhA1 PRO 257 HB3 -1.02 0.12 0.04 -0.04 2.02 1.12 2uvhA1 PRO 257 HG2 -2.89 0.01 -0.01 -0.04 2.03 -0.91 2uvhA1 PRO 257 HG3 -2.81 0.12 0.02 -0.04 2.03 -0.68 2uvhA1 PRO 257 HD2 -0.74 -0.06 0.02 -0.04 3.68 2.86 2uvhA1 PRO 257 HD3 -0.59 0.16 0.12 -0.04 3.65 3.29 2uvhA1 TRP 258 H -0.30 0.09 -0.41 -0.55 7.97 6.80 2uvhA1 TRP 258 HA 0.08 0.14 0.72 -0.75 4.62 4.81 2uvhA1 TRP 258 HB2 0.18 -0.07 0.05 -0.04 3.23 3.35 2uvhA1 TRP 258 HB3 -0.02 0.12 0.08 -0.04 3.23 3.36 2uvhA1 TRP 258 HD1 0.10 0.23 -0.18 -0.04 7.22 7.33 2uvhA1 TRP 258 HE1 0.17 0.38 -0.03 -0.04 10.20 10.68 2uvhA1 TRP 258 HE3 0.38 -0.00 0.01 -0.04 7.59 7.93 2uvhA1 TRP 258 HZ2 0.22 -0.12 -0.33 -0.04 7.44 7.16 2uvhA1 TRP 258 HZ3 0.25 0.07 -0.13 -0.04 7.13 7.28 2uvhA1 TRP 258 HH2 0.15 -0.07 -0.21 -0.04 7.19 7.02 2uvhA1 ILE 259 H 0.07 0.53 -0.01 -0.55 8.25 8.28 2uvhA1 ILE 259 HA -0.10 0.17 0.45 -0.75 4.18 3.95 2uvhA1 ILE 259 HB -0.02 -0.07 0.18 -0.04 1.89 1.94 2uvhA1 ILE 259 HG12 0.17 0.23 0.11 -0.04 1.49 1.95 2uvhA1 ILE 259 HG13 0.21 0.03 -0.04 -0.04 1.21 1.37 2uvhA1 ILE 259 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2uvhA1 ILE 259 HD13 0.06 -0.06 -0.12 -0.04 0.88 0.71 2uvhA1 ASN 260 H -0.14 0.72 -0.05 -0.55 8.53 8.52 2uvhA1 ASN 260 HA -0.06 0.10 0.45 -0.75 4.76 4.49 2uvhA1 ASN 260 HB2 -0.12 -0.04 0.00 -0.04 2.88 2.69 2uvhA1 ASN 260 HB3 -0.05 -0.01 0.14 -0.04 2.79 2.84 2uvhA1 ASN 260 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.90 2uvhA1 ASN 260 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.58 2uvhA1 GLY 261 H -0.21 0.41 -0.63 -0.55 8.43 7.45 2uvhA1 GLY 261 HA2 -0.11 0.01 0.20 -0.51 4.01 3.60 2uvhA1 GLY 261 HA3 0.01 0.03 0.30 -0.51 4.01 3.85 2uvhA1 GLU 262 H -0.15 0.14 -0.26 -0.55 8.60 7.78 2uvhA1 GLU 262 HA -0.28 0.06 0.24 -0.75 4.29 3.56 2uvhA1 GLU 262 HB2 -0.31 -0.11 0.10 -0.04 2.09 1.73 2uvhA1 GLU 262 HB3 -0.17 0.22 -0.04 -0.04 1.99 1.96 2uvhA1 GLU 262 HG2 -1.19 -0.00 -0.16 -0.04 2.34 0.95 2uvhA1 GLU 262 HG3 -0.38 0.07 -0.16 -0.04 2.34 1.83 2uvhA1 TRP 263 H 0.14 0.55 -0.06 -0.55 7.97 8.06 2uvhA1 TRP 263 HA 0.25 0.18 0.68 -0.75 4.62 4.98 2uvhA1 TRP 263 HB2 0.34 -0.05 -0.06 -0.04 3.23 3.41 2uvhA1 TRP 263 HB3 0.33 -0.07 -0.12 -0.04 3.23 3.33 2uvhA1 TRP 263 HD1 0.23 0.22 -0.44 -0.04 7.22 7.19 2uvhA1 TRP 263 HE1 0.23 0.10 -0.08 -0.04 10.20 10.41 2uvhA1 TRP 263 HE3 0.19 -0.02 -0.07 -0.04 7.59 7.65 2uvhA1 TRP 263 HZ2 -0.46 0.06 -0.07 -0.04 7.44 6.93 2uvhA1 TRP 263 HZ3 -0.22 -0.05 -0.01 -0.04 7.13 6.81 2uvhA1 TRP 263 HH2 -0.72 0.07 0.03 -0.04 7.19 6.53 2uvhA1 ALA 264 H 0.40 0.62 -0.13 -0.55 8.40 8.73 2uvhA1 ALA 264 HA 0.30 0.05 0.17 -0.75 4.34 4.10 2uvhA1 ALA 264 HB3 0.44 0.04 0.16 -0.04 1.41 2.01 2uvhA1 GLY 265 H 0.59 0.22 -0.17 -0.55 8.43 8.53 2uvhA1 GLY 265 HA2 0.44 -0.04 0.41 -0.51 4.01 4.31 2uvhA1 GLY 265 HA3 0.49 0.19 0.87 -0.51 4.01 5.05 2uvhA1 THR 266 H 0.08 0.68 0.43 -0.55 8.28 8.92 2uvhA1 THR 266 HA 0.06 0.18 0.80 -0.75 4.39 4.68 2uvhA1 THR 266 HB -0.02 0.10 -0.26 -0.04 4.32 4.09 2uvhA1 THR 266 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 2uvhA1 TYR 267 H -0.06 0.20 0.13 -0.55 8.29 8.00 2uvhA1 TYR 267 HA -0.58 0.28 0.63 -0.75 4.56 4.14 2uvhA1 TYR 267 HB2 -0.52 0.05 -0.06 -0.04 3.06 2.49 2uvhA1 TYR 267 HB3 -0.30 -0.10 0.13 -0.04 2.98 2.66 2uvhA1 TYR 267 HD2 -1.03 -0.01 -0.16 -0.04 7.15 5.91 2uvhA1 TYR 267 HE2 -0.19 -0.01 -0.18 -0.04 6.85 6.42 2uvhA1 MET 268 H -0.42 0.78 0.18 -0.55 8.47 8.46 2uvhA1 MET 268 HA -0.67 0.07 0.86 -0.75 4.52 4.03 2uvhA1 MET 268 HB2 -0.48 -0.05 -0.39 -0.04 2.15 1.19 2uvhA1 MET 268 HB3 -0.28 0.08 -0.14 -0.04 2.03 1.65 2uvhA1 MET 268 HG2 -0.93 -0.00 -0.15 -0.04 2.63 1.51 2uvhA1 MET 268 HG3 -0.30 0.18 -0.23 -0.04 2.56 2.17 2uvhA1 MET 268 HE3 -0.63 0.02 -0.06 -0.04 2.10 1.38 2uvhA1 TRP 269 H -0.75 0.12 0.11 -0.55 7.97 6.90 2uvhA1 TRP 269 HA -0.18 0.24 0.44 -0.75 4.62 4.37 2uvhA1 TRP 269 HB2 -0.16 -0.06 0.06 -0.04 3.23 3.02 2uvhA1 TRP 269 HB3 -0.16 -0.02 -0.03 -0.04 3.23 2.98 2uvhA1 TRP 269 HD1 -0.22 -0.03 0.01 -0.04 7.22 6.94 2uvhA1 TRP 269 HE1 -0.30 -0.02 -0.02 -0.04 10.20 9.81 2uvhA1 TRP 269 HE3 -0.23 -0.05 -0.41 -0.04 7.59 6.87 2uvhA1 TRP 269 HZ2 -0.44 -0.01 -0.06 -0.04 7.44 6.88 2uvhA1 TRP 269 HZ3 -0.37 0.39 -0.09 -0.04 7.13 7.02 2uvhA1 TRP 269 HH2 -1.71 0.03 -0.08 -0.04 7.19 5.40 2uvhA1 ASN 270 H 0.14 0.39 0.33 -0.55 8.53 8.85 2uvhA1 ASN 270 HA 0.07 0.07 0.44 -0.75 4.76 4.59 2uvhA1 ASN 270 HB2 0.13 0.08 0.27 -0.04 2.88 3.32 2uvhA1 ASN 270 HB3 0.13 0.09 0.18 -0.04 2.79 3.15 2uvhA1 ASN 270 HD21 0.03 0.06 0.08 -0.04 7.03 7.15 2uvhA1 ASN 270 HD22 0.04 0.39 0.11 -0.04 7.74 8.23 2uvhA1 SER 271 H 0.09 0.02 -0.41 -0.55 8.46 7.61 2uvhA1 SER 271 HA -0.03 0.10 0.38 -0.75 4.49 4.19 2uvhA1 SER 271 HB2 -0.10 0.25 -0.08 -0.04 3.95 3.99 2uvhA1 SER 271 HB3 -0.05 0.04 -0.02 -0.04 3.93 3.86 2uvhA1 THR 272 H 0.05 0.36 -0.43 -0.55 8.28 7.72 2uvhA1 THR 272 HA -0.02 0.22 0.72 -0.75 4.39 4.56 2uvhA1 THR 272 HB 0.00 0.11 -0.19 -0.04 4.32 4.21 2uvhA1 THR 272 HG23 0.19 -0.02 -0.04 -0.04 1.22 1.31 2uvhA1 ILE 273 H -0.06 0.35 -0.24 -0.55 8.25 7.75 2uvhA1 ILE 273 HA -0.09 0.10 0.20 -0.75 4.18 3.64 2uvhA1 ILE 273 HB -0.42 0.11 -0.00 -0.04 1.89 1.53 2uvhA1 ILE 273 HG12 -1.85 0.07 -0.11 -0.04 1.49 -0.44 2uvhA1 ILE 273 HG13 -0.42 -0.07 -0.05 -0.04 1.21 0.64 2uvhA1 ILE 273 HG23 -0.22 0.05 -0.04 -0.04 0.93 0.69 2uvhA1 ILE 273 HD13 -0.42 0.00 -0.05 -0.04 0.88 0.36 2uvhA1 THR 274 H -0.04 0.18 -0.21 -0.55 8.28 7.66 2uvhA1 THR 274 HA 0.01 0.08 0.50 -0.75 4.39 4.22 2uvhA1 THR 274 HB -0.01 0.06 0.06 -0.04 4.32 4.39 2uvhA1 THR 274 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 2uvhA1 LYS 275 H -0.06 0.28 -0.32 -0.55 8.42 7.77 2uvhA1 LYS 275 HA -0.25 0.01 0.47 -0.75 4.32 3.79 2uvhA1 LYS 275 HB2 -0.25 -0.05 0.14 -0.04 1.87 1.67 2uvhA1 LYS 275 HB3 -0.46 0.19 0.06 -0.04 1.79 1.54 2uvhA1 LYS 275 HG2 -1.96 0.02 -0.02 -0.04 1.46 -0.54 2uvhA1 LYS 275 HG3 -0.67 -0.05 0.14 -0.04 1.46 0.84 2uvhA1 LYS 275 HD2 -0.32 -0.06 0.01 -0.04 1.69 1.28 2uvhA1 LYS 275 HD3 -0.20 -0.04 0.07 -0.04 1.68 1.47 2uvhA1 LYS 275 HE2 -0.13 0.12 0.02 -0.04 2.99 2.97 2uvhA1 LYS 275 HE3 -0.71 -0.03 -0.01 -0.04 2.99 2.21 2uvhA1 TYR 276 H 0.09 0.21 -0.71 -0.55 8.29 7.32 2uvhA1 TYR 276 HA 0.03 0.12 0.57 -0.75 4.56 4.52 2uvhA1 TYR 276 HB2 -0.03 0.18 0.14 -0.04 3.06 3.31 2uvhA1 TYR 276 HB3 0.05 0.04 -0.05 -0.04 2.98 2.98 2uvhA1 TYR 276 HD2 -0.51 0.14 -0.04 -0.04 7.15 6.70 2uvhA1 TYR 276 HE2 -0.13 -0.04 -0.04 -0.04 6.85 6.60 2uvhA1 SER 277 H 0.21 0.38 0.21 -0.55 8.46 8.72 2uvhA1 SER 277 HA 0.29 0.12 0.34 -0.75 4.49 4.49 2uvhA1 SER 277 HB2 0.10 -0.04 0.16 -0.04 3.95 4.12 2uvhA1 SER 277 HB3 0.11 -0.01 0.13 -0.04 3.93 4.12 2uvhA1 ASP 278 H 0.10 0.25 -0.27 -0.55 8.40 7.93 2uvhA1 ASP 278 HA 0.06 0.09 0.56 -0.75 4.63 4.59 2uvhA1 ASP 278 HB2 0.03 0.10 0.05 -0.04 2.71 2.85 2uvhA1 ASP 278 HB3 0.04 -0.02 -0.04 -0.04 2.70 2.65 2uvhA1 ASN 279 H 0.22 0.18 -0.30 -0.55 8.53 8.08 2uvhA1 ASN 279 HA 0.12 0.18 0.91 -0.75 4.76 5.22 2uvhA1 ASN 279 HB2 0.40 0.11 0.16 -0.04 2.88 3.51 2uvhA1 ASN 279 HB3 0.24 -0.02 0.23 -0.04 2.79 3.20 2uvhA1 ASN 279 HD21 0.24 -0.19 -0.02 -0.04 7.03 7.01 2uvhA1 ASN 279 HD22 0.29 0.36 -0.03 -0.04 7.74 8.32 2uvhA1 LEU 280 H 0.13 0.12 -0.47 -0.55 8.37 7.61 2uvhA1 LEU 280 HA -0.10 0.20 0.72 -0.75 4.35 4.41 2uvhA1 LEU 280 HB2 0.02 0.16 -0.03 -0.04 1.64 1.75 2uvhA1 LEU 280 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 2uvhA1 LEU 280 HG 0.09 -0.05 -0.03 -0.04 1.64 1.61 2uvhA1 LEU 280 HD13 -0.02 -0.06 -0.28 -0.04 0.93 0.53 2uvhA1 LEU 280 HD23 -0.84 -0.00 -0.10 -0.04 0.89 -0.10 2uvhA1 THR 281 H -0.05 0.25 0.20 -0.55 8.28 8.12 2uvhA1 THR 281 HA 0.01 0.06 0.56 -0.75 4.39 4.26 2uvhA1 THR 281 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 2uvhA1 THR 281 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2uvhA1 LYS 282 H 0.02 0.14 0.17 -0.55 8.42 8.20 2uvhA1 LYS 282 HA 0.02 0.05 0.40 -0.75 4.32 4.04 2uvhA1 LYS 282 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2uvhA1 LYS 282 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 2uvhA1 LYS 282 HG2 0.02 0.09 0.14 -0.04 1.46 1.67 2uvhA1 LYS 282 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 2uvhA1 LYS 282 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2uvhA1 LYS 282 HD3 0.03 0.08 -0.00 -0.04 1.68 1.74 2uvhA1 LYS 282 HE2 0.03 0.08 0.05 -0.04 2.99 3.10 2uvhA1 LYS 282 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2uvhA1 PRO 283 HA 0.03 0.05 0.30 -0.51 4.44 4.30 2uvhA1 PRO 283 HB2 0.03 0.00 0.15 -0.04 2.28 2.43 2uvhA1 PRO 283 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2uvhA1 PRO 283 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 2uvhA1 PRO 283 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 2uvhA1 PRO 283 HD2 0.02 0.08 0.10 -0.04 3.68 3.85 2uvhA1 PRO 283 HD3 0.02 0.13 0.40 -0.04 3.65 4.16 2uvhA1 ALA 284 H 0.02 0.56 0.20 -0.55 8.40 8.64 2uvhA1 ALA 284 HA 0.05 -0.07 0.57 -0.75 4.34 4.14 2uvhA1 ALA 284 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2uvhA1 LYS 285 H 0.08 0.06 0.28 -0.55 8.42 8.28 2uvhA1 LYS 285 HA 0.06 0.22 0.81 -0.75 4.32 4.66 2uvhA1 LYS 285 HB2 0.08 -0.05 0.06 -0.04 1.87 1.92 2uvhA1 LYS 285 HB3 0.07 0.08 0.11 -0.04 1.79 2.01 2uvhA1 LYS 285 HG2 0.05 0.11 -0.23 -0.04 1.46 1.35 2uvhA1 LYS 285 HG3 0.05 -0.03 -0.01 -0.04 1.46 1.43 2uvhA1 LYS 285 HD2 0.05 -0.08 0.06 -0.04 1.69 1.68 2uvhA1 LYS 285 HD3 0.05 0.29 -0.02 -0.04 1.68 1.96 2uvhA1 LYS 285 HE2 0.03 0.01 -0.10 -0.04 2.99 2.89 2uvhA1 LYS 285 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2uvhA1 LEU 286 H 0.09 0.11 0.16 -0.55 8.37 8.19 2uvhA1 LEU 286 HA 0.15 0.33 0.76 -0.75 4.35 4.83 2uvhA1 LEU 286 HB2 0.09 -0.08 0.12 -0.04 1.64 1.73 2uvhA1 LEU 286 HB3 0.11 -0.02 -0.10 -0.04 1.64 1.59 2uvhA1 LEU 286 HG 0.27 0.03 -0.13 -0.04 1.64 1.77 2uvhA1 LEU 286 HD13 0.32 -0.03 -0.09 -0.04 0.93 1.09 2uvhA1 LEU 286 HD23 0.35 0.03 -0.39 -0.04 0.89 0.84 2uvhA1 VAL 287 H 0.11 0.43 0.33 -0.55 8.24 8.56 2uvhA1 VAL 287 HA 0.10 0.08 0.89 -0.75 4.13 4.45 2uvhA1 VAL 287 HB 0.09 -0.02 -0.16 -0.04 2.12 1.99 2uvhA1 VAL 287 HG13 -0.10 0.08 -0.07 -0.04 0.97 0.84 2uvhA1 VAL 287 HG23 0.05 0.04 0.03 -0.04 0.95 1.03 2uvhA1 LEU 288 H 0.03 0.11 0.18 -0.55 8.37 8.14 2uvhA1 LEU 288 HA -0.52 0.09 0.62 -0.75 4.35 3.78 2uvhA1 LEU 288 HB2 -0.06 -0.08 0.16 -0.04 1.64 1.62 2uvhA1 LEU 288 HB3 -0.06 -0.03 0.14 -0.04 1.64 1.65 2uvhA1 LEU 288 HG -0.15 0.17 -0.21 -0.04 1.64 1.41 2uvhA1 LEU 288 HD13 -0.42 0.02 0.08 -0.04 0.93 0.57 2uvhA1 LEU 288 HD23 -0.06 -0.05 -0.23 -0.04 0.89 0.52 2uvhA1 GLY 289 H -0.43 0.62 0.38 -0.55 8.43 8.46 2uvhA1 GLY 289 HA2 -0.12 0.10 0.85 -0.51 4.01 4.33 2uvhA1 GLY 289 HA3 0.09 -0.01 0.31 -0.51 4.01 3.89 2uvhA1 PRO 290 HA -0.01 0.06 0.49 -0.51 4.44 4.46 2uvhA1 PRO 290 HB2 -0.10 0.07 -0.05 -0.04 2.28 2.17 2uvhA1 PRO 290 HB3 -0.04 -0.02 0.07 -0.04 2.02 2.00 2uvhA1 PRO 290 HG2 -0.06 0.11 -0.27 -0.04 2.03 1.77 2uvhA1 PRO 290 HG3 -0.00 -0.01 -0.01 -0.04 2.03 1.97 2uvhA1 PRO 290 HD2 -0.01 0.15 0.08 -0.04 3.68 3.86 2uvhA1 PRO 290 HD3 0.03 0.09 0.17 -0.04 3.65 3.90 2uvhA1 TYR 291 H 0.06 0.16 0.10 -0.55 8.29 8.05 2uvhA1 TYR 291 HA -0.01 0.23 1.04 -0.75 4.56 5.06 2uvhA1 TYR 291 HB2 -0.03 -0.01 -0.02 -0.04 3.06 2.95 2uvhA1 TYR 291 HB3 -0.03 -0.01 0.07 -0.04 2.98 2.96 2uvhA1 TYR 291 HD2 0.00 -0.01 -0.21 -0.04 7.15 6.89 2uvhA1 TYR 291 HE2 0.16 0.12 0.04 -0.04 6.85 7.13 2uvhA1 PRO 292 HA -0.32 0.23 0.28 -0.51 4.44 4.11 2uvhA1 PRO 292 HB2 -1.94 -0.11 -0.18 -0.04 2.28 0.01 2uvhA1 PRO 292 HB3 -0.82 -0.05 -0.49 -0.04 2.02 0.63 2uvhA1 PRO 292 HG2 -1.92 0.03 0.01 -0.04 2.03 0.11 2uvhA1 PRO 292 HG3 -1.47 0.02 -0.11 -0.04 2.03 0.43 2uvhA1 PRO 292 HD2 -1.09 0.05 0.15 -0.04 3.68 2.75 2uvhA1 PRO 292 HD3 -0.81 0.29 -0.03 -0.04 3.65 3.06 2uvhA1 MET 293 H -0.07 0.24 0.17 -0.55 8.47 8.26 2uvhA1 MET 293 HA 0.25 0.15 0.87 -0.75 4.52 5.03 2uvhA1 MET 293 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 2uvhA1 MET 293 HB3 0.07 0.03 -0.05 -0.04 2.03 2.04 2uvhA1 MET 293 HG2 0.20 0.12 -0.26 -0.04 2.63 2.65 2uvhA1 MET 293 HG3 0.06 -0.01 -0.05 -0.04 2.56 2.52 2uvhA1 MET 293 HE3 0.03 -0.01 -0.16 -0.04 2.10 1.91 2uvhA1 LEU 294 H 0.30 0.16 0.08 -0.55 8.37 8.36 2uvhA1 LEU 294 HA 0.16 -0.02 0.45 -0.75 4.35 4.19 2uvhA1 LEU 294 HB2 -0.03 0.01 0.04 -0.04 1.64 1.61 2uvhA1 LEU 294 HB3 -0.03 0.16 -0.02 -0.04 1.64 1.70 2uvhA1 LEU 294 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 2uvhA1 LEU 294 HD13 -0.55 0.01 -0.06 -0.04 0.93 0.29 2uvhA1 LEU 294 HD23 0.17 -0.03 0.03 -0.04 0.89 1.02 2uvhA1 PRO 295 HA 0.01 0.04 0.61 -0.51 4.44 4.59 2uvhA1 PRO 295 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 2uvhA1 PRO 295 HB3 0.01 0.03 0.15 -0.04 2.02 2.16 2uvhA1 PRO 295 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 2uvhA1 PRO 295 HG3 0.02 0.02 0.12 -0.04 2.03 2.16 2uvhA1 PRO 295 HD2 0.08 -0.04 0.29 -0.04 3.68 3.97 2uvhA1 PRO 295 HD3 0.05 0.19 0.25 -0.04 3.65 4.10 2uvhA1 GLY 296 H -0.00 0.12 0.18 -0.55 8.43 8.19 2uvhA1 GLY 296 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2uvhA1 GLY 296 HA3 -0.03 0.08 0.52 -0.51 4.01 4.08 2uvhA1 ALA 297 H -0.01 0.51 -0.38 -0.55 8.40 7.98 2uvhA1 ALA 297 HA -0.04 0.23 0.60 -0.75 4.34 4.37 2uvhA1 ALA 297 HB3 0.01 -0.03 0.07 -0.04 1.41 1.41 2uvhA1 LYS 298 H -0.02 0.24 0.22 -0.55 8.42 8.31 2uvhA1 LYS 298 HA -0.01 0.15 0.75 -0.75 4.32 4.45 2uvhA1 LYS 298 HB2 -0.01 0.03 0.09 -0.04 1.87 1.95 2uvhA1 LYS 298 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.81 2uvhA1 LYS 298 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 2uvhA1 LYS 298 HG3 -0.02 0.14 0.03 -0.04 1.46 1.57 2uvhA1 LYS 298 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 2uvhA1 LYS 298 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.61 2uvhA1 LYS 298 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.90 2uvhA1 LYS 298 HE3 -0.02 0.08 0.02 -0.04 2.99 3.03 2uvhA1 ASP 299 H 0.01 0.22 -0.18 -0.55 8.40 7.90 2uvhA1 ASP 299 HA 0.01 0.13 0.57 -0.75 4.63 4.59 2uvhA1 ASP 299 HB2 0.01 0.07 -0.40 -0.04 2.71 2.34 2uvhA1 ASP 299 HB3 0.02 0.06 -0.10 -0.04 2.70 2.64 2uvhA1 ALA 300 H 0.02 0.78 0.23 -0.55 8.40 8.88 2uvhA1 ALA 300 HA 0.12 0.06 0.45 -0.75 4.34 4.21 2uvhA1 ALA 300 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 2uvhA1 GLY 301 H 0.06 0.02 -0.38 -0.55 8.43 7.58 2uvhA1 GLY 301 HA2 0.07 0.01 0.21 -0.51 4.01 3.79 2uvhA1 GLY 301 HA3 0.11 0.07 0.53 -0.51 4.01 4.21 2uvhA1 LEU 302 H 0.05 0.04 -0.14 -0.55 8.37 7.78 2uvhA1 LEU 302 HA 0.14 0.11 0.50 -0.75 4.35 4.35 2uvhA1 LEU 302 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 2uvhA1 LEU 302 HB3 0.00 -0.05 -0.10 -0.04 1.64 1.45 2uvhA1 LEU 302 HG -0.16 -0.05 -0.08 -0.04 1.64 1.30 2uvhA1 LEU 302 HD13 -0.40 0.03 -0.07 -0.04 0.93 0.45 2uvhA1 LEU 302 HD23 -0.54 0.03 -0.09 -0.04 0.89 0.24 2uvhA1 PHE 303 H 0.28 0.14 0.10 -0.55 8.34 8.31 2uvhA1 PHE 303 HA 0.16 0.15 0.74 -0.75 4.62 4.91 2uvhA1 PHE 303 HB2 0.22 0.07 0.07 -0.04 3.15 3.48 2uvhA1 PHE 303 HB3 0.15 -0.13 0.21 -0.04 3.06 3.25 2uvhA1 PHE 303 HD2 0.34 0.07 -0.20 -0.04 7.28 7.44 2uvhA1 PHE 303 HE2 0.32 0.02 -0.15 -0.04 7.38 7.52 2uvhA1 PHE 303 HZ 0.60 -0.03 -0.10 -0.04 7.32 7.75 2uvhA1 PHE 304 H 0.38 0.34 -0.07 -0.55 8.34 8.43 2uvhA1 PHE 304 HA 0.04 0.31 0.95 -0.75 4.62 5.16 2uvhA1 PHE 304 HB2 -0.07 -0.05 -0.09 -0.04 3.15 2.90 2uvhA1 PHE 304 HB3 0.03 0.07 0.08 -0.04 3.06 3.20 2uvhA1 PHE 304 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 2uvhA1 PHE 304 HE2 -0.02 -0.04 -0.13 -0.04 7.38 7.15 2uvhA1 PHE 304 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.13 2uvhA1 LYS 305 H -0.54 0.55 0.37 -0.55 8.42 8.25 2uvhA1 LYS 305 HA -0.87 0.16 0.70 -0.75 4.32 3.55 2uvhA1 LYS 305 HB2 -1.24 0.05 0.06 -0.04 1.87 0.70 2uvhA1 LYS 305 HB3 -0.61 0.02 -0.36 -0.04 1.79 0.79 2uvhA1 LYS 305 HG2 -0.50 0.01 -0.25 -0.04 1.46 0.68 2uvhA1 LYS 305 HG3 -0.65 -0.01 -0.41 -0.04 1.46 0.35 2uvhA1 LYS 305 HD2 -0.20 0.00 -0.07 -0.04 1.69 1.39 2uvhA1 LYS 305 HD3 -0.56 -0.05 -0.15 -0.04 1.68 0.88 2uvhA1 LYS 305 HE2 -2.34 -0.06 -0.14 -0.04 2.99 0.41 2uvhA1 LYS 305 HE3 -0.99 0.12 -0.07 -0.04 2.99 2.01 2uvhA1 PRO 306 HA -0.34 0.17 0.90 -0.51 4.44 4.65 2uvhA1 PRO 306 HB2 -0.17 -0.07 -0.04 -0.04 2.28 1.96 2uvhA1 PRO 306 HB3 -0.19 0.04 0.07 -0.04 2.02 1.91 2uvhA1 PRO 306 HG2 -0.21 0.12 -0.01 -0.04 2.03 1.89 2uvhA1 PRO 306 HG3 -0.29 0.06 0.06 -0.04 2.03 1.82 2uvhA1 PRO 306 HD2 -1.33 0.07 0.21 -0.04 3.68 2.60 2uvhA1 PRO 306 HD3 -0.80 0.17 0.16 -0.04 3.65 3.14 2uvhA1 ALA 307 H -0.26 0.77 0.28 -0.55 8.40 8.65 2uvhA1 ALA 307 HA -0.52 0.01 0.12 -0.75 4.34 3.20 2uvhA1 ALA 307 HB3 -0.26 -0.02 -0.11 -0.04 1.41 0.98 2uvhA1 GLN 308 H -0.20 0.19 0.08 -0.55 8.47 8.00 2uvhA1 GLN 308 HA -0.11 0.12 0.55 -0.75 4.36 4.16 2uvhA1 GLN 308 HB2 -0.24 0.07 0.09 -0.04 2.15 2.03 2uvhA1 GLN 308 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 2uvhA1 GLN 308 HG2 -0.22 -0.12 -0.42 -0.04 2.40 1.60 2uvhA1 GLN 308 HG3 -0.23 -0.03 -0.12 -0.04 2.39 1.97 2uvhA1 GLN 308 HE21 -0.50 0.01 -0.03 -0.04 6.97 6.41 2uvhA1 GLN 308 HE22 -0.21 -0.03 -0.13 -0.04 7.69 7.28 2uvhA1 MET 309 H -0.12 0.57 0.32 -0.55 8.47 8.69 2uvhA1 MET 309 HA -0.16 0.36 0.90 -0.75 4.52 4.87 2uvhA1 MET 309 HB2 -0.14 -0.05 -0.22 -0.04 2.15 1.70 2uvhA1 MET 309 HB3 -0.15 -0.01 -0.22 -0.04 2.03 1.61 2uvhA1 MET 309 HG2 -0.11 0.04 -0.51 -0.04 2.63 2.00 2uvhA1 MET 309 HG3 -0.08 -0.14 -0.59 -0.04 2.56 1.71 2uvhA1 MET 309 HE3 -0.06 -0.01 -0.53 -0.04 2.10 1.46 2uvhA1 LEU 310 H -0.17 0.42 0.25 -0.55 8.37 8.33 2uvhA1 LEU 310 HA -0.09 0.29 0.92 -0.75 4.35 4.71 2uvhA1 LEU 310 HB2 -0.13 -0.04 0.13 -0.04 1.64 1.56 2uvhA1 LEU 310 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.54 2uvhA1 LEU 310 HG -0.14 -0.05 -0.13 -0.04 1.64 1.28 2uvhA1 LEU 310 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 2uvhA1 LEU 310 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.76 2uvhA1 SER 311 H -0.08 0.82 0.30 -0.55 8.46 8.95 2uvhA1 SER 311 HA -0.11 0.17 0.88 -0.75 4.49 4.68 2uvhA1 SER 311 HB2 -0.36 -0.09 -0.07 -0.04 3.95 3.40 2uvhA1 SER 311 HB3 -0.33 0.11 0.09 -0.04 3.93 3.76 2uvhA1 ILE 312 H 0.07 0.29 0.16 -0.55 8.25 8.22 2uvhA1 ILE 312 HA 0.04 0.37 1.05 -0.75 4.18 4.88 2uvhA1 ILE 312 HB 0.11 -0.02 0.06 -0.04 1.89 2.00 2uvhA1 ILE 312 HG12 -0.03 0.04 -0.21 -0.04 1.49 1.25 2uvhA1 ILE 312 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 2uvhA1 ILE 312 HG23 -0.18 0.05 -0.00 -0.04 0.93 0.75 2uvhA1 ILE 312 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2uvhA1 GLY 313 H 0.08 0.68 0.26 -0.55 8.43 8.90 2uvhA1 GLY 313 HA2 0.17 0.02 0.48 -0.51 4.01 4.17 2uvhA1 GLY 313 HA3 0.07 0.12 0.33 -0.51 4.01 4.03 2uvhA1 LYS 314 H 0.08 0.26 0.17 -0.55 8.42 8.38 2uvhA1 LYS 314 HA 0.17 0.04 0.21 -0.75 4.32 3.98 2uvhA1 LYS 314 HB2 -0.04 0.21 -0.12 -0.04 1.87 1.87 2uvhA1 LYS 314 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 2uvhA1 LYS 314 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.16 2uvhA1 LYS 314 HG3 0.00 0.15 -0.05 -0.04 1.46 1.53 2uvhA1 LYS 314 HD2 -0.06 0.05 0.03 -0.04 1.69 1.66 2uvhA1 LYS 314 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.52 2uvhA1 LYS 314 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.83 2uvhA1 LYS 314 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2uvhA1 SER 315 H 0.04 0.06 -0.31 -0.55 8.46 7.70 2uvhA1 SER 315 HA 0.06 0.24 0.73 -0.75 4.49 4.77 2uvhA1 SER 315 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2uvhA1 SER 315 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2uvhA1 THR 316 H 0.04 0.35 -0.44 -0.55 8.28 7.68 2uvhA1 THR 316 HA -0.04 0.02 0.41 -0.75 4.39 4.02 2uvhA1 THR 316 HB -0.04 0.08 0.15 -0.04 4.32 4.47 2uvhA1 THR 316 HG23 -0.23 0.05 -0.11 -0.04 1.22 0.88 2uvhA1 LYS 317 H -0.17 0.12 0.22 -0.55 8.42 8.03 2uvhA1 LYS 317 HA -0.15 0.20 0.76 -0.75 4.32 4.38 2uvhA1 LYS 317 HB2 -0.46 -0.02 0.15 -0.04 1.87 1.50 2uvhA1 LYS 317 HB3 -0.34 -0.01 0.16 -0.04 1.79 1.56 2uvhA1 LYS 317 HG2 -0.09 0.04 0.07 -0.04 1.46 1.43 2uvhA1 LYS 317 HG3 -0.10 0.07 0.08 -0.04 1.46 1.46 2uvhA1 LYS 317 HD2 -0.09 -0.02 0.06 -0.04 1.69 1.60 2uvhA1 LYS 317 HD3 -0.05 0.00 0.04 -0.04 1.68 1.63 2uvhA1 LYS 317 HE2 -0.04 0.04 0.04 -0.04 2.99 2.99 2uvhA1 LYS 317 HE3 -0.08 -0.02 0.06 -0.04 2.99 2.91 2uvhA1 HIS 318 H -0.16 0.01 -0.17 -0.55 8.41 7.54 2uvhA1 HIS 318 HA -0.03 0.27 0.88 -0.75 4.63 4.99 2uvhA1 HIS 318 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.31 2uvhA1 HIS 318 HB3 -0.02 -0.08 0.09 -0.04 3.20 3.15 2uvhA1 HIS 318 HD2 0.00 0.11 0.02 -0.04 6.97 7.05 2uvhA1 HIS 318 HE1 0.00 0.07 -0.02 -0.04 7.75 7.76 2uvhA1 PRO 319 HA -0.32 0.08 0.32 -0.51 4.44 4.00 2uvhA1 PRO 319 HB2 -0.44 0.03 -0.09 -0.04 2.28 1.74 2uvhA1 PRO 319 HB3 -1.13 0.14 0.02 -0.04 2.02 1.01 2uvhA1 PRO 319 HG2 -0.05 -0.09 0.04 -0.04 2.03 1.89 2uvhA1 PRO 319 HG3 -0.04 0.15 -0.01 -0.04 2.03 2.09 2uvhA1 PRO 319 HD2 -0.04 0.25 -0.15 -0.04 3.68 3.70 2uvhA1 PRO 319 HD3 -0.13 0.35 -0.32 -0.04 3.65 3.50 2uvhA1 GLN 320 H -0.02 0.21 -0.15 -0.55 8.47 7.95 2uvhA1 GLN 320 HA -0.00 0.08 0.54 -0.75 4.36 4.23 2uvhA1 GLN 320 HB2 0.03 0.02 0.06 -0.04 2.15 2.21 2uvhA1 GLN 320 HB3 0.02 0.05 -0.05 -0.04 2.02 2.00 2uvhA1 GLN 320 HG2 0.04 -0.02 0.03 -0.04 2.40 2.40 2uvhA1 GLN 320 HG3 0.03 -0.01 -0.00 -0.04 2.39 2.36 2uvhA1 GLN 320 HE21 0.05 0.02 0.00 -0.04 6.97 7.00 2uvhA1 GLN 320 HE22 0.06 0.02 0.01 -0.04 7.69 7.74 2uvhA1 GLU 321 H 0.03 0.13 -0.20 -0.55 8.60 8.02 2uvhA1 GLU 321 HA 0.01 0.10 0.52 -0.75 4.29 4.17 2uvhA1 GLU 321 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 2uvhA1 GLU 321 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 2uvhA1 GLU 321 HG2 -0.07 0.08 -0.05 -0.04 2.34 2.26 2uvhA1 GLU 321 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.24 2uvhA1 SER 322 H -0.01 0.47 -0.23 -0.55 8.46 8.14 2uvhA1 SER 322 HA -0.04 0.02 0.39 -0.75 4.49 4.10 2uvhA1 SER 322 HB2 -0.09 0.07 0.12 -0.04 3.95 4.00 2uvhA1 SER 322 HB3 -0.05 0.02 -0.06 -0.04 3.93 3.79 2uvhA1 ALA 323 H -0.05 0.70 -0.05 -0.55 8.40 8.45 2uvhA1 ALA 323 HA -0.02 -0.02 0.41 -0.75 4.34 3.95 2uvhA1 ALA 323 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2uvhA1 MET 324 H 0.01 0.51 -0.21 -0.55 8.47 8.24 2uvhA1 MET 324 HA 0.07 0.09 0.41 -0.75 4.52 4.34 2uvhA1 MET 324 HB2 0.05 0.11 0.11 -0.04 2.15 2.38 2uvhA1 MET 324 HB3 0.07 -0.02 -0.03 -0.04 2.03 2.01 2uvhA1 MET 324 HG2 0.05 -0.02 0.06 -0.04 2.63 2.68 2uvhA1 MET 324 HG3 0.03 0.23 0.13 -0.04 2.56 2.90 2uvhA1 MET 324 HE3 -0.21 0.00 -0.02 -0.04 2.10 1.83 2uvhA1 LEU 325 H -0.12 0.49 -0.27 -0.55 8.37 7.92 2uvhA1 LEU 325 HA -0.84 0.02 0.49 -0.75 4.35 3.27 2uvhA1 LEU 325 HB2 -0.76 0.04 0.04 -0.04 1.64 0.92 2uvhA1 LEU 325 HB3 -0.25 0.14 0.12 -0.04 1.64 1.61 2uvhA1 LEU 325 HG -0.25 -0.02 -0.31 -0.04 1.64 1.02 2uvhA1 LEU 325 HD13 -0.71 -0.02 -0.05 -0.04 0.93 0.12 2uvhA1 LEU 325 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.56 2uvhA1 ILE 326 H -0.09 0.56 -0.08 -0.55 8.25 8.09 2uvhA1 ILE 326 HA -0.07 -0.00 0.41 -0.75 4.18 3.76 2uvhA1 ILE 326 HB -0.04 0.09 0.04 -0.04 1.89 1.94 2uvhA1 ILE 326 HG12 -0.07 -0.07 -0.09 -0.04 1.49 1.21 2uvhA1 ILE 326 HG13 -0.07 0.14 -0.04 -0.04 1.21 1.19 2uvhA1 ILE 326 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 2uvhA1 ILE 326 HD13 -0.06 0.01 -0.31 -0.04 0.88 0.49 2uvhA1 ASN 327 H 0.02 0.77 -0.12 -0.55 8.53 8.66 2uvhA1 ASN 327 HA 0.07 -0.06 0.48 -0.75 4.76 4.50 2uvhA1 ASN 327 HB2 0.07 0.07 0.12 -0.04 2.88 3.10 2uvhA1 ASN 327 HB3 0.11 0.15 0.14 -0.04 2.79 3.15 2uvhA1 ASN 327 HD21 0.07 -0.08 -0.02 -0.04 7.03 6.96 2uvhA1 ASN 327 HD22 0.12 0.07 -0.05 -0.04 7.74 7.84 2uvhA1 PHE 328 H 0.18 0.59 -0.26 -0.55 8.34 8.29 2uvhA1 PHE 328 HA 0.07 -0.10 0.41 -0.75 4.62 4.26 2uvhA1 PHE 328 HB2 0.25 0.09 0.15 -0.04 3.15 3.60 2uvhA1 PHE 328 HB3 -0.08 0.19 0.25 -0.04 3.06 3.38 2uvhA1 PHE 328 HD2 0.09 0.04 -0.05 -0.04 7.28 7.32 2uvhA1 PHE 328 HE2 0.08 0.06 -0.06 -0.04 7.38 7.41 2uvhA1 PHE 328 HZ 0.08 -0.01 -0.23 -0.04 7.32 7.13 2uvhA1 LEU 329 H 0.08 0.61 -0.07 -0.55 8.37 8.44 2uvhA1 LEU 329 HA -0.16 -0.03 0.25 -0.75 4.35 3.67 2uvhA1 LEU 329 HB2 -0.07 0.08 0.05 -0.04 1.64 1.66 2uvhA1 LEU 329 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.38 2uvhA1 LEU 329 HG 0.00 0.24 0.02 -0.04 1.64 1.86 2uvhA1 LEU 329 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.56 2uvhA1 LEU 329 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 2uvhA1 LEU 330 H -0.03 0.29 -0.34 -0.55 8.37 7.74 2uvhA1 LEU 330 HA -0.04 0.16 0.65 -0.75 4.35 4.37 2uvhA1 LEU 330 HB2 0.12 0.07 0.03 -0.04 1.64 1.82 2uvhA1 LEU 330 HB3 0.23 -0.08 0.00 -0.04 1.64 1.75 2uvhA1 LEU 330 HG -0.04 0.09 -0.06 -0.04 1.64 1.59 2uvhA1 LEU 330 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2uvhA1 LEU 330 HD23 -0.07 0.01 -0.20 -0.04 0.89 0.58 2uvhA1 ASN 331 H -0.03 0.45 0.03 -0.55 8.53 8.43 2uvhA1 ASN 331 HA -0.07 0.09 0.96 -0.75 4.76 4.99 2uvhA1 ASN 331 HB2 0.03 0.17 0.18 -0.04 2.88 3.22 2uvhA1 ASN 331 HB3 -0.02 -0.07 -0.00 -0.04 2.79 2.66 2uvhA1 ASN 331 HD21 0.23 0.17 0.00 -0.04 7.03 7.39 2uvhA1 ASN 331 HD22 0.11 -0.09 0.08 -0.04 7.74 7.79 2uvhA1 SER 332 H -0.11 0.38 0.24 -0.55 8.46 8.41 2uvhA1 SER 332 HA -0.06 0.04 0.46 -0.75 4.49 4.19 2uvhA1 SER 332 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.97 2uvhA1 SER 332 HB3 -0.02 0.08 0.18 -0.04 3.93 4.13 2uvhA1 LYS 333 H -0.06 0.16 0.17 -0.55 8.42 8.14 2uvhA1 LYS 333 HA -0.08 0.11 0.41 -0.75 4.32 4.01 2uvhA1 LYS 333 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 2uvhA1 LYS 333 HB3 -0.04 0.05 0.03 -0.04 1.79 1.78 2uvhA1 LYS 333 HG2 -0.04 0.05 0.08 -0.04 1.46 1.50 2uvhA1 LYS 333 HG3 -0.03 -0.04 0.15 -0.04 1.46 1.49 2uvhA1 LYS 333 HD2 -0.02 0.00 0.02 -0.04 1.69 1.66 2uvhA1 LYS 333 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2uvhA1 LYS 333 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2uvhA1 LYS 333 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 2uvhA1 GLU 334 H -0.12 0.05 -0.22 -0.55 8.60 7.77 2uvhA1 GLU 334 HA -0.06 0.11 0.31 -0.75 4.29 3.90 2uvhA1 GLU 334 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 2uvhA1 GLU 334 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 2uvhA1 GLU 334 HG2 0.15 0.06 -0.03 -0.04 2.34 2.48 2uvhA1 GLU 334 HG3 0.06 0.02 0.01 -0.04 2.34 2.38 2uvhA1 GLY 335 H -0.79 0.06 -0.17 -0.55 8.43 6.99 2uvhA1 GLY 335 HA2 -0.41 -0.03 0.32 -0.51 4.01 3.38 2uvhA1 GLY 335 HA3 -0.83 0.26 0.15 -0.51 4.01 3.08 2uvhA1 VAL 336 H -0.26 0.62 -0.20 -0.55 8.24 7.85 2uvhA1 VAL 336 HA -0.14 0.10 0.31 -0.75 4.13 3.65 2uvhA1 VAL 336 HB -0.12 0.06 -0.07 -0.04 2.12 1.94 2uvhA1 VAL 336 HG13 -0.08 -0.03 -0.13 -0.04 0.97 0.68 2uvhA1 VAL 336 HG23 -0.11 -0.03 -0.33 -0.04 0.95 0.44 2uvhA1 GLU 337 H -0.12 0.57 -0.25 -0.55 8.60 8.25 2uvhA1 GLU 337 HA -0.06 -0.01 0.40 -0.75 4.29 3.86 2uvhA1 GLU 337 HB2 -0.06 0.01 0.10 -0.04 2.09 2.11 2uvhA1 GLU 337 HB3 -0.06 0.05 0.12 -0.04 1.99 2.06 2uvhA1 GLU 337 HG2 -0.03 0.00 -0.27 -0.04 2.34 2.00 2uvhA1 GLU 337 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.24 2uvhA1 ALA 338 H -0.08 0.50 -0.11 -0.55 8.40 8.16 2uvhA1 ALA 338 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 2uvhA1 ALA 338 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2uvhA1 LEU 339 H -0.11 0.55 -0.21 -0.55 8.37 8.05 2uvhA1 LEU 339 HA -0.13 -0.06 0.25 -0.75 4.35 3.66 2uvhA1 LEU 339 HB2 -0.14 0.31 0.09 -0.04 1.64 1.86 2uvhA1 LEU 339 HB3 -0.14 -0.00 -0.11 -0.04 1.64 1.35 2uvhA1 LEU 339 HG -0.21 -0.12 -0.07 -0.04 1.64 1.20 2uvhA1 LEU 339 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.56 2uvhA1 LEU 339 HD23 -0.18 0.02 -0.08 -0.04 0.89 0.60 2uvhA1 GLY 340 H -0.08 0.42 -0.21 -0.55 8.43 8.00 2uvhA1 GLY 340 HA2 -0.06 0.09 0.31 -0.51 4.01 3.84 2uvhA1 GLY 340 HA3 -0.06 -0.06 0.25 -0.51 4.01 3.63 2uvhA1 LEU 341 H -0.06 0.10 0.16 -0.55 8.37 8.02 2uvhA1 LEU 341 HA -0.07 0.39 0.88 -0.75 4.35 4.80 2uvhA1 LEU 341 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.66 2uvhA1 LEU 341 HB3 -0.05 -0.11 0.18 -0.04 1.64 1.63 2uvhA1 LEU 341 HG -0.04 -0.01 -0.15 -0.04 1.64 1.40 2uvhA1 LEU 341 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2uvhA1 LEU 341 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.71 2uvhA1 GLU 342 H -0.10 0.64 -0.10 -0.55 8.60 8.50 2uvhA1 GLU 342 HA -0.09 -0.03 0.28 -0.75 4.29 3.70 2uvhA1 GLU 342 HB2 -0.14 0.30 0.09 -0.04 2.09 2.30 2uvhA1 GLU 342 HB3 -0.13 -0.15 0.13 -0.04 1.99 1.79 2uvhA1 GLU 342 HG2 -0.08 -0.01 -0.03 -0.04 2.34 2.18 2uvhA1 GLU 342 HG3 -0.09 0.11 -0.11 -0.04 2.34 2.22 2uvhA1 ARG 343 H -0.11 0.13 -0.69 -0.55 8.46 7.23 2uvhA1 ARG 343 HA -0.16 0.09 0.71 -0.75 4.34 4.23 2uvhA1 ARG 343 HB2 -0.16 0.10 -0.16 -0.04 1.90 1.65 2uvhA1 ARG 343 HB3 -0.19 -0.09 -0.01 -0.04 1.80 1.46 2uvhA1 ARG 343 HG2 -0.28 -0.03 -0.01 -0.04 1.67 1.31 2uvhA1 ARG 343 HG3 -0.23 -0.00 -0.48 -0.04 1.67 0.92 2uvhA1 ARG 343 HD2 -0.24 0.07 -0.14 -0.04 3.22 2.87 2uvhA1 ARG 343 HD3 -0.25 -0.06 -0.11 -0.04 3.22 2.76 2uvhA1 GLY 344 H -0.09 0.35 0.02 -0.55 8.43 8.17 2uvhA1 GLY 344 HA2 -0.05 0.01 0.37 -0.51 4.01 3.82 2uvhA1 GLY 344 HA3 -0.07 0.07 0.78 -0.51 4.01 4.28 2uvhA1 VAL 345 H -0.04 0.14 0.13 -0.55 8.24 7.91 2uvhA1 VAL 345 HA -0.04 0.15 0.45 -0.75 4.13 3.94 2uvhA1 VAL 345 HB -0.02 -0.04 0.17 -0.04 2.12 2.19 2uvhA1 VAL 345 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 2uvhA1 VAL 345 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 2uvhA1 PRO 346 HA -0.03 0.26 0.41 -0.51 4.44 4.57 2uvhA1 PRO 346 HB2 -0.06 -0.07 -0.02 -0.04 2.28 2.10 2uvhA1 PRO 346 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 2uvhA1 PRO 346 HG2 -0.06 0.04 -0.08 -0.04 2.03 1.90 2uvhA1 PRO 346 HG3 -0.06 0.14 0.05 -0.04 2.03 2.12 2uvhA1 PRO 346 HD2 -0.05 0.01 0.14 -0.04 3.68 3.74 2uvhA1 PRO 346 HD3 -0.05 0.28 0.32 -0.04 3.65 4.16 2uvhA1 LEU 347 H 0.03 0.60 0.28 -0.55 8.37 8.74 2uvhA1 LEU 347 HA -0.00 0.10 0.75 -0.75 4.35 4.44 2uvhA1 LEU 347 HB2 0.22 0.18 -0.10 -0.04 1.64 1.90 2uvhA1 LEU 347 HB3 0.13 -0.14 -0.04 -0.04 1.64 1.55 2uvhA1 LEU 347 HG 0.00 -0.03 -0.25 -0.04 1.64 1.31 2uvhA1 LEU 347 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.65 2uvhA1 LEU 347 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2uvhA1 SER 348 H -0.02 0.09 -0.02 -0.55 8.46 7.96 2uvhA1 SER 348 HA -0.84 0.17 0.39 -0.75 4.49 3.45 2uvhA1 SER 348 HB2 -0.36 0.08 0.07 -0.04 3.95 3.71 2uvhA1 SER 348 HB3 -0.14 0.02 0.17 -0.04 3.93 3.94 2uvhA1 ALA 349 H -0.30 0.56 0.39 -0.55 8.40 8.51 2uvhA1 ALA 349 HA -0.10 0.13 0.56 -0.75 4.34 4.18 2uvhA1 ALA 349 HB3 -0.10 0.01 0.14 -0.04 1.41 1.42 2uvhA1 THR 350 H -0.16 0.11 -0.04 -0.55 8.28 7.63 2uvhA1 THR 350 HA -0.07 0.08 0.41 -0.75 4.39 4.05 2uvhA1 THR 350 HB -0.08 -0.02 0.10 -0.04 4.32 4.28 2uvhA1 THR 350 HG23 -0.11 0.03 0.08 -0.04 1.22 1.18 2uvhA1 ALA 351 H -0.13 0.05 -0.22 -0.55 8.40 7.55 2uvhA1 ALA 351 HA -0.08 0.07 0.28 -0.75 4.34 3.86 2uvhA1 ALA 351 HB3 -0.09 0.09 0.10 -0.04 1.41 1.47 2uvhA1 VAL 352 H -0.08 0.52 -0.22 -0.55 8.24 7.91 2uvhA1 VAL 352 HA -0.05 0.02 0.53 -0.75 4.13 3.88 2uvhA1 VAL 352 HB -0.05 0.32 0.05 -0.04 2.12 2.40 2uvhA1 VAL 352 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.87 2uvhA1 VAL 352 HG23 -0.03 -0.05 -0.01 -0.04 0.95 0.82 2uvhA1 THR 353 H -0.06 0.48 -0.22 -0.55 8.28 7.93 2uvhA1 THR 353 HA -0.04 0.02 0.54 -0.75 4.39 4.16 2uvhA1 THR 353 HB -0.05 0.09 0.15 -0.04 4.32 4.47 2uvhA1 THR 353 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 2uvhA1 GLN 354 H -0.05 0.58 -0.17 -0.55 8.47 8.27 2uvhA1 GLN 354 HA -0.04 0.00 0.44 -0.75 4.36 4.02 2uvhA1 GLN 354 HB2 -0.05 0.13 0.12 -0.04 2.15 2.31 2uvhA1 GLN 354 HB3 -0.06 0.19 0.08 -0.04 2.02 2.20 2uvhA1 GLN 354 HG2 -0.05 -0.03 -0.12 -0.04 2.40 2.17 2uvhA1 GLN 354 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2uvhA1 GLN 354 HE21 -0.08 0.24 0.13 -0.04 6.97 7.22 2uvhA1 GLN 354 HE22 -0.06 -0.03 -0.06 -0.04 7.69 7.50 2uvhA1 LEU 355 H -0.04 0.39 -0.28 -0.55 8.37 7.90 2uvhA1 LEU 355 HA -0.04 0.08 0.35 -0.75 4.35 3.99 2uvhA1 LEU 355 HB2 -0.04 0.11 0.10 -0.04 1.64 1.76 2uvhA1 LEU 355 HB3 -0.04 -0.13 0.02 -0.04 1.64 1.44 2uvhA1 LEU 355 HG -0.06 0.20 -0.01 -0.04 1.64 1.74 2uvhA1 LEU 355 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.74 2uvhA1 LEU 355 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.70 2uvhA1 ARG 356 H -0.03 0.38 -0.28 -0.55 8.46 7.97 2uvhA1 ARG 356 HA -0.02 0.07 0.71 -0.75 4.34 4.34 2uvhA1 ARG 356 HB2 -0.03 0.15 0.22 -0.04 1.90 2.20 2uvhA1 ARG 356 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 2uvhA1 ARG 356 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 2uvhA1 ARG 356 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 2uvhA1 ARG 356 HD2 -0.03 0.07 -0.07 -0.04 3.22 3.16 2uvhA1 ARG 356 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2uvhA1 ALA 357 H -0.03 0.49 -0.09 -0.55 8.40 8.23 2uvhA1 ALA 357 HA -0.02 0.05 0.51 -0.75 4.34 4.12 2uvhA1 ALA 357 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2uvhA1 SER 358 H -0.02 0.26 -0.31 -0.55 8.46 7.84 2uvhA1 SER 358 HA -0.02 0.13 0.65 -0.75 4.49 4.50 2uvhA1 SER 358 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 2uvhA1 SER 358 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 2uvhA1 GLY 359 H -0.02 0.29 -0.56 -0.55 8.43 7.60 2uvhA1 GLY 359 HA2 -0.01 0.10 0.25 -0.51 4.01 3.84 2uvhA1 GLY 359 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2uvhA1 VAL 360 H -0.02 0.28 -0.13 -0.55 8.24 7.82 2uvhA1 VAL 360 HA -0.02 0.07 0.55 -0.75 4.13 3.98 2uvhA1 VAL 360 HB -0.03 0.06 0.14 -0.04 2.12 2.25 2uvhA1 VAL 360 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.80 2uvhA1 VAL 360 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2uvhA1 ILE 361 H -0.02 0.55 0.03 -0.55 8.25 8.26 2uvhA1 ILE 361 HA -0.02 0.06 0.80 -0.75 4.18 4.27 2uvhA1 ILE 361 HB -0.02 0.01 -0.05 -0.04 1.89 1.78 2uvhA1 ILE 361 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.34 2uvhA1 ILE 361 HG13 -0.03 -0.03 -0.18 -0.04 1.21 0.93 2uvhA1 ILE 361 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.64 2uvhA1 ILE 361 HD13 -0.03 0.04 -0.02 -0.04 0.88 0.83 2uvhA1 LYS 362 H -0.01 0.23 0.15 -0.55 8.42 8.24 2uvhA1 LYS 362 HA -0.00 0.21 0.77 -0.75 4.32 4.55 2uvhA1 LYS 362 HB2 0.00 -0.23 0.01 -0.04 1.87 1.61 2uvhA1 LYS 362 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2uvhA1 LYS 362 HG2 -0.00 0.25 -0.28 -0.04 1.46 1.39 2uvhA1 LYS 362 HG3 -0.00 0.08 -0.12 -0.04 1.46 1.38 2uvhA1 LYS 362 HD2 0.00 -0.12 0.00 -0.04 1.69 1.54 2uvhA1 LYS 362 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2uvhA1 LYS 362 HE2 -0.00 0.16 0.04 -0.04 2.99 3.14 2uvhA1 LYS 362 HE3 -0.00 0.05 0.04 -0.04 2.99 3.04 2uvhA1 ASP 363 H -0.00 0.24 0.12 -0.55 8.40 8.21 2uvhA1 ASP 363 HA -0.00 0.08 0.25 -0.75 4.63 4.21 2uvhA1 ASP 363 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 2uvhA1 ASP 363 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 2uvhA1 GLU 364 H 0.01 0.05 -0.24 -0.55 8.60 7.87 2uvhA1 GLU 364 HA 0.01 0.17 0.44 -0.75 4.29 4.16 2uvhA1 GLU 364 HB2 0.02 0.05 0.08 -0.04 2.09 2.19 2uvhA1 GLU 364 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 2uvhA1 GLU 364 HG2 0.02 -0.01 -0.26 -0.04 2.34 2.05 2uvhA1 GLU 364 HG3 0.02 0.05 -0.05 -0.04 2.34 2.32 2uvhA1 ASP 365 H 0.01 0.24 -0.29 -0.55 8.40 7.82 2uvhA1 ASP 365 HA 0.03 0.00 0.57 -0.75 4.63 4.47 2uvhA1 ASP 365 HB2 0.01 0.00 0.23 -0.04 2.71 2.90 2uvhA1 ASP 365 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 2uvhA1 PRO 366 HA 0.13 0.13 0.45 -0.51 4.44 4.64 2uvhA1 PRO 366 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.25 2uvhA1 PRO 366 HB3 0.29 0.01 0.05 -0.04 2.02 2.33 2uvhA1 PRO 366 HG2 0.05 0.06 0.13 -0.04 2.03 2.23 2uvhA1 PRO 366 HG3 0.09 0.16 0.21 -0.04 2.03 2.44 2uvhA1 PRO 366 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2uvhA1 PRO 366 HD3 0.04 0.25 0.31 -0.04 3.65 4.21 2uvhA1 SER 367 H 0.03 0.10 -0.22 -0.55 8.46 7.82 2uvhA1 SER 367 HA 0.10 0.08 0.56 -0.75 4.49 4.47 2uvhA1 SER 367 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 2uvhA1 SER 367 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.94 2uvhA1 VAL 368 H 0.03 0.11 -0.15 -0.55 8.24 7.68 2uvhA1 VAL 368 HA 0.01 0.07 0.58 -0.75 4.13 4.03 2uvhA1 VAL 368 HB 0.01 0.13 0.13 -0.04 2.12 2.35 2uvhA1 VAL 368 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 2uvhA1 VAL 368 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.88 2uvhA1 ALA 369 H 0.03 0.62 -0.02 -0.55 8.40 8.49 2uvhA1 ALA 369 HA 0.00 0.04 0.53 -0.75 4.34 4.15 2uvhA1 ALA 369 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2uvhA1 GLY 370 H 0.07 0.49 -0.24 -0.55 8.43 8.20 2uvhA1 GLY 370 HA2 -0.07 0.06 0.50 -0.51 4.01 3.99 2uvhA1 GLY 370 HA3 0.06 0.03 0.33 -0.51 4.01 3.93 2uvhA1 LEU 371 H 0.03 0.41 -0.09 -0.55 8.37 8.17 2uvhA1 LEU 371 HA -0.02 -0.04 0.51 -0.75 4.35 4.05 2uvhA1 LEU 371 HB2 0.02 0.02 0.19 -0.04 1.64 1.83 2uvhA1 LEU 371 HB3 0.00 0.14 0.14 -0.04 1.64 1.89 2uvhA1 LEU 371 HG 0.00 0.02 -0.20 -0.04 1.64 1.42 2uvhA1 LEU 371 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2uvhA1 LEU 371 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2uvhA1 ASN 372 H -0.02 0.57 -0.08 -0.55 8.53 8.46 2uvhA1 ASN 372 HA -0.04 0.01 0.49 -0.75 4.76 4.47 2uvhA1 ASN 372 HB2 -0.02 0.09 0.13 -0.04 2.88 3.05 2uvhA1 ASN 372 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.68 2uvhA1 ASN 372 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.85 2uvhA1 ASN 372 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2uvhA1 MET 373 H -0.05 0.54 -0.19 -0.55 8.47 8.23 2uvhA1 MET 373 HA -0.05 0.03 0.43 -0.75 4.52 4.17 2uvhA1 MET 373 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 2uvhA1 MET 373 HB3 -0.06 0.10 0.16 -0.04 2.03 2.19 2uvhA1 MET 373 HG2 -0.05 -0.02 -0.29 -0.04 2.63 2.23 2uvhA1 MET 373 HG3 -0.03 -0.04 -0.01 -0.04 2.56 2.44 2uvhA1 MET 373 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.97 2uvhA1 ALA 374 H -0.11 0.51 -0.07 -0.55 8.40 8.19 2uvhA1 ALA 374 HA -0.24 0.01 0.45 -0.75 4.34 3.80 2uvhA1 ALA 374 HB3 -0.21 -0.01 0.04 -0.04 1.41 1.19 2uvhA1 LEU 375 H -0.17 0.52 -0.21 -0.55 8.37 7.97 2uvhA1 LEU 375 HA -0.38 0.00 0.27 -0.75 4.35 3.48 2uvhA1 LEU 375 HB2 -0.07 0.08 0.06 -0.04 1.64 1.67 2uvhA1 LEU 375 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 2uvhA1 LEU 375 HG -0.11 0.57 0.09 -0.04 1.64 2.15 2uvhA1 LEU 375 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.76 2uvhA1 LEU 375 HD23 -0.21 -0.05 -0.07 -0.04 0.89 0.52 2uvhA1 GLU 376 H -0.08 0.34 -0.39 -0.55 8.60 7.92 2uvhA1 GLU 376 HA -0.02 0.00 0.52 -0.75 4.29 4.04 2uvhA1 GLU 376 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 2uvhA1 GLU 376 HB3 -0.04 0.14 0.12 -0.04 1.99 2.17 2uvhA1 GLU 376 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.18 2uvhA1 GLU 376 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.34 2uvhA1 LEU 377 H -0.09 0.30 -0.32 -0.55 8.37 7.72 2uvhA1 LEU 377 HA -0.03 0.04 0.53 -0.75 4.35 4.14 2uvhA1 LEU 377 HB2 -0.19 0.16 0.14 -0.04 1.64 1.70 2uvhA1 LEU 377 HB3 -0.12 -0.07 -0.04 -0.04 1.64 1.36 2uvhA1 LEU 377 HG -0.10 0.12 0.00 -0.04 1.64 1.62 2uvhA1 LEU 377 HD13 -0.41 -0.05 -0.03 -0.04 0.93 0.40 2uvhA1 LEU 377 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2uvhA1 PRO 378 HA -0.04 0.06 0.48 -0.51 4.44 4.42 2uvhA1 PRO 378 HB2 -0.02 0.11 0.02 -0.04 2.28 2.35 2uvhA1 PRO 378 HB3 -0.03 0.05 0.11 -0.04 2.02 2.12 2uvhA1 PRO 378 HG2 0.00 -0.10 -0.05 -0.04 2.03 1.84 2uvhA1 PRO 378 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 2uvhA1 PRO 378 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 2uvhA1 PRO 378 HD3 -0.01 0.22 0.22 -0.04 3.65 4.05 2uvhA1 HIS 379 H -0.20 0.12 0.18 -0.55 8.41 7.96 2uvhA1 HIS 379 HA -0.04 -0.06 0.77 -0.75 4.63 4.54 2uvhA1 HIS 379 HB2 -0.09 -0.08 0.09 -0.04 3.26 3.14 2uvhA1 HIS 379 HB3 -0.14 0.12 -0.44 -0.04 3.20 2.69 2uvhA1 HIS 379 HD2 -0.19 -0.05 0.01 -0.04 6.97 6.69 2uvhA1 HIS 379 HE1 -0.24 0.16 0.08 -0.04 7.75 7.71 2uvhA1 LYS 380 H -0.08 0.12 0.12 -0.55 8.42 8.02 2uvhA1 LYS 380 HA -0.08 0.10 0.47 -0.75 4.32 4.04 2uvhA1 LYS 380 HB2 -0.07 -0.00 0.14 -0.04 1.87 1.90 2uvhA1 LYS 380 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 2uvhA1 LYS 380 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 2uvhA1 LYS 380 HG3 -0.04 0.00 0.05 -0.04 1.46 1.43 2uvhA1 LYS 380 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2uvhA1 LYS 380 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.57 2uvhA1 LYS 380 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2uvhA1 LYS 380 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2uvhA1 MET 381 H 0.03 -0.01 -0.18 -0.55 8.47 7.75 2uvhA1 MET 381 HA 0.04 0.04 0.50 -0.75 4.52 4.35 2uvhA1 MET 381 HB2 0.03 -0.03 0.00 -0.04 2.15 2.11 2uvhA1 MET 381 HB3 0.05 -0.02 -0.03 -0.04 2.03 1.98 2uvhA1 MET 381 HG2 0.03 -0.03 -0.18 -0.04 2.63 2.41 2uvhA1 MET 381 HG3 0.04 0.13 -0.11 -0.04 2.56 2.57 2uvhA1 MET 381 HE3 0.04 0.05 -0.37 -0.04 2.10 1.77 2uvhA1 THR 382 H 0.07 0.11 0.21 -0.55 8.28 8.12 2uvhA1 THR 382 HA 0.11 0.20 0.86 -0.75 4.39 4.82 2uvhA1 THR 382 HB 0.11 -0.06 0.07 -0.04 4.32 4.39 2uvhA1 THR 382 HG23 0.10 0.08 0.09 -0.04 1.22 1.45 2uvhA1 THR 383 H 0.09 0.24 0.15 -0.55 8.28 8.22 2uvhA1 THR 383 HA -0.01 -0.02 0.67 -0.75 4.39 4.27 2uvhA1 THR 383 HB 0.03 0.04 0.08 -0.04 4.32 4.44 2uvhA1 THR 383 HG23 -0.59 0.02 -0.08 -0.04 1.22 0.52 2uvhA1 SER 384 H 0.12 0.06 0.15 -0.55 8.46 8.24 2uvhA1 SER 384 HA 0.20 0.24 0.62 -0.75 4.49 4.79 2uvhA1 SER 384 HB2 0.15 0.12 0.11 -0.04 3.95 4.29 2uvhA1 SER 384 HB3 0.19 -0.10 0.14 -0.04 3.93 4.12 2uvhA1 PRO 385 HA -0.69 0.05 0.43 -0.51 4.44 3.72 2uvhA1 PRO 385 HB2 -0.81 0.08 -0.04 -0.04 2.28 1.46 2uvhA1 PRO 385 HB3 -1.62 0.10 0.04 -0.04 2.02 0.50 2uvhA1 PRO 385 HG2 -0.73 -0.01 0.05 -0.04 2.03 1.30 2uvhA1 PRO 385 HG3 -0.49 0.15 0.06 -0.04 2.03 1.71 2uvhA1 PRO 385 HD2 -0.00 0.06 0.26 -0.04 3.68 3.95 2uvhA1 PRO 385 HD3 0.10 0.27 0.17 -0.04 3.65 4.15 2uvhA1 TYR 386 H -0.24 0.12 -0.34 -0.55 8.29 7.28 2uvhA1 TYR 386 HA -0.02 0.13 0.48 -0.75 4.56 4.39 2uvhA1 TYR 386 HB2 -0.02 -0.03 -0.09 -0.04 3.06 2.88 2uvhA1 TYR 386 HB3 -0.06 0.02 -0.04 -0.04 2.98 2.86 2uvhA1 TYR 386 HD2 -0.05 -0.06 -0.07 -0.04 7.15 6.93 2uvhA1 TYR 386 HE2 -0.06 0.10 -0.12 -0.04 6.85 6.74 2uvhA1 PHE 387 H 0.27 0.41 -0.35 -0.55 8.34 8.12 2uvhA1 PHE 387 HA 0.21 0.06 0.44 -0.75 4.62 4.58 2uvhA1 PHE 387 HB2 0.10 -0.11 0.06 -0.04 3.15 3.16 2uvhA1 PHE 387 HB3 -0.02 0.21 0.05 -0.04 3.06 3.26 2uvhA1 PHE 387 HD2 -0.13 0.00 -0.10 -0.04 7.28 7.01 2uvhA1 PHE 387 HE2 0.16 -0.01 -0.08 -0.04 7.38 7.42 2uvhA1 PHE 387 HZ 0.14 0.06 -0.41 -0.04 7.32 7.07 2uvhA1 ASP 388 H 0.18 0.28 -0.44 -0.55 8.40 7.87 2uvhA1 ASP 388 HA 0.06 0.13 0.66 -0.75 4.63 4.74 2uvhA1 ASP 388 HB2 0.67 -0.01 -0.04 -0.04 2.71 3.29 2uvhA1 ASP 388 HB3 0.34 0.06 0.08 -0.04 2.70 3.14 2uvhA1 ASP 389 H 0.08 0.34 -0.52 -0.55 8.40 7.76 2uvhA1 ASP 389 HA 0.07 0.20 0.55 -0.75 4.63 4.71 2uvhA1 ASP 389 HB2 0.12 0.11 0.10 -0.04 2.71 3.00 2uvhA1 ASP 389 HB3 0.07 -0.02 0.11 -0.04 2.70 2.83 2uvhA1 PRO 390 HA 0.15 0.04 0.31 -0.51 4.44 4.43 2uvhA1 PRO 390 HB2 0.00 0.05 0.02 -0.04 2.28 2.30 2uvhA1 PRO 390 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 2uvhA1 PRO 390 HG2 -0.04 0.06 0.06 -0.04 2.03 2.07 2uvhA1 PRO 390 HG3 0.16 0.07 0.07 -0.04 2.03 2.29 2uvhA1 PRO 390 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 2uvhA1 PRO 390 HD3 0.08 0.30 0.30 -0.04 3.65 4.29 2uvhA1 GLN 391 H 0.02 0.20 -0.15 -0.55 8.47 7.99 2uvhA1 GLN 391 HA 0.03 0.09 0.62 -0.75 4.36 4.34 2uvhA1 GLN 391 HB2 -0.02 0.04 0.02 -0.04 2.15 2.16 2uvhA1 GLN 391 HB3 -0.02 0.04 0.01 -0.04 2.02 2.02 2uvhA1 GLN 391 HG2 -0.02 0.01 0.00 -0.04 2.40 2.35 2uvhA1 GLN 391 HG3 -0.02 -0.05 -0.00 -0.04 2.39 2.27 2uvhA1 GLN 391 HE21 -0.05 0.07 -0.02 -0.04 6.97 6.93 2uvhA1 GLN 391 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.54 2uvhA1 ILE 392 H 0.05 0.14 -0.30 -0.55 8.25 7.59 2uvhA1 ILE 392 HA 0.07 0.05 0.52 -0.75 4.18 4.06 2uvhA1 ILE 392 HB 0.09 0.15 0.08 -0.04 1.89 2.17 2uvhA1 ILE 392 HG12 0.02 -0.11 -0.01 -0.04 1.49 1.35 2uvhA1 ILE 392 HG13 0.07 0.16 0.02 -0.04 1.21 1.41 2uvhA1 ILE 392 HG23 0.28 -0.01 -0.11 -0.04 0.93 1.05 2uvhA1 ILE 392 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 2uvhA1 VAL 393 H 0.13 0.56 -0.14 -0.55 8.24 8.24 2uvhA1 VAL 393 HA 0.25 0.05 0.44 -0.75 4.13 4.11 2uvhA1 VAL 393 HB 0.21 0.07 0.05 -0.04 2.12 2.41 2uvhA1 VAL 393 HG13 0.27 -0.03 -0.08 -0.04 0.97 1.09 2uvhA1 VAL 393 HG23 0.12 0.08 -0.11 -0.04 0.95 1.00 2uvhA1 SER 394 H 0.15 0.58 -0.15 -0.55 8.46 8.49 2uvhA1 SER 394 HA 0.09 -0.03 0.48 -0.75 4.49 4.28 2uvhA1 SER 394 HB2 0.09 0.01 0.12 -0.04 3.95 4.13 2uvhA1 SER 394 HB3 0.06 0.09 0.19 -0.04 3.93 4.22 2uvhA1 LEU 395 H 0.10 0.60 -0.19 -0.55 8.37 8.34 2uvhA1 LEU 395 HA 0.07 0.01 0.43 -0.75 4.35 4.10 2uvhA1 LEU 395 HB2 -0.02 0.05 0.09 -0.04 1.64 1.73 2uvhA1 LEU 395 HB3 0.10 0.12 0.17 -0.04 1.64 2.00 2uvhA1 LEU 395 HG 0.18 -0.05 -0.25 -0.04 1.64 1.48 2uvhA1 LEU 395 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 2uvhA1 LEU 395 HD23 -0.60 0.01 -0.07 -0.04 0.89 0.19 2uvhA1 PHE 396 H 0.39 0.52 -0.25 -0.55 8.34 8.44 2uvhA1 PHE 396 HA 0.21 0.01 0.40 -0.75 4.62 4.49 2uvhA1 PHE 396 HB2 0.17 0.10 0.09 -0.04 3.15 3.47 2uvhA1 PHE 396 HB3 0.17 0.07 0.09 -0.04 3.06 3.34 2uvhA1 PHE 396 HD2 -0.31 0.01 -0.09 -0.04 7.28 6.85 2uvhA1 PHE 396 HE2 -0.33 -0.01 -0.06 -0.04 7.38 6.94 2uvhA1 PHE 396 HZ -0.04 0.02 -0.12 -0.04 7.32 7.14 2uvhA1 GLY 397 H -0.10 0.46 -0.16 -0.55 8.43 8.08 2uvhA1 GLY 397 HA2 -0.34 -0.05 0.43 -0.51 4.01 3.55 2uvhA1 GLY 397 HA3 -0.88 0.05 0.31 -0.51 4.01 2.98 2uvhA1 ASP 398 H -0.16 0.54 -0.13 -0.55 8.40 8.11 2uvhA1 ASP 398 HA -0.29 0.02 0.49 -0.75 4.63 4.10 2uvhA1 ASP 398 HB2 0.03 0.21 0.16 -0.04 2.71 3.08 2uvhA1 ASP 398 HB3 -0.13 -0.04 -0.07 -0.04 2.70 2.42 2uvhA1 ALA 399 H -0.04 0.54 -0.23 -0.55 8.40 8.12 2uvhA1 ALA 399 HA 0.24 0.02 0.48 -0.75 4.34 4.33 2uvhA1 ALA 399 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2uvhA1 ILE 400 H -0.41 0.54 0.05 -0.55 8.25 7.89 2uvhA1 ILE 400 HA -0.20 0.05 0.56 -0.75 4.18 3.83 2uvhA1 ILE 400 HB -0.90 -0.04 0.07 -0.04 1.89 0.98 2uvhA1 ILE 400 HG12 -0.56 0.18 0.14 -0.04 1.49 1.21 2uvhA1 ILE 400 HG13 -0.24 0.09 -0.05 -0.04 1.21 0.97 2uvhA1 ILE 400 HG23 -1.12 0.01 0.02 -0.04 0.93 -0.19 2uvhA1 ILE 400 HD13 -0.10 -0.03 -0.01 -0.04 0.88 0.69 2uvhA1 GLN 401 H -0.17 0.41 -0.39 -0.55 8.47 7.77 2uvhA1 GLN 401 HA 0.16 -0.05 0.65 -0.75 4.36 4.37 2uvhA1 GLN 401 HB2 -0.21 0.19 0.19 -0.04 2.15 2.27 2uvhA1 GLN 401 HB3 -0.12 -0.00 -0.04 -0.04 2.02 1.81 2uvhA1 GLN 401 HG2 0.26 -0.11 -0.00 -0.04 2.40 2.51 2uvhA1 GLN 401 HG3 -0.01 0.03 0.04 -0.04 2.39 2.41 2uvhA1 GLN 401 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 2uvhA1 GLN 401 HE22 0.14 -0.02 -0.03 -0.04 7.69 7.74 2uvhA1 TYR 402 H -0.14 0.46 -0.13 -0.55 8.29 7.93 2uvhA1 TYR 402 HA -0.03 0.03 0.44 -0.75 4.56 4.25 2uvhA1 TYR 402 HB2 -0.12 0.25 0.25 -0.04 3.06 3.40 2uvhA1 TYR 402 HB3 -0.12 -0.09 -0.02 -0.04 2.98 2.70 2uvhA1 TYR 402 HD2 -0.15 -0.06 -0.02 -0.04 7.15 6.88 2uvhA1 TYR 402 HE2 -0.25 -0.02 -0.07 -0.04 6.85 6.47 2uvhA1 ILE 403 H 0.11 0.31 -0.28 -0.55 8.25 7.84 2uvhA1 ILE 403 HA 0.10 0.22 0.31 -0.75 4.18 4.06 2uvhA1 ILE 403 HB 0.17 0.09 0.16 -0.04 1.89 2.28 2uvhA1 ILE 403 HG12 0.06 -0.00 -0.15 -0.04 1.49 1.36 2uvhA1 ILE 403 HG13 0.03 0.26 0.10 -0.04 1.21 1.57 2uvhA1 ILE 403 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 2uvhA1 ILE 403 HD13 0.22 -0.03 -0.01 -0.04 0.88 1.02 2uvhA1 ASP 404 H 0.15 0.50 -0.03 -0.55 8.40 8.47 2uvhA1 ASP 404 HA 0.07 0.07 0.44 -0.75 4.63 4.45 2uvhA1 ASP 404 HB2 0.09 0.06 0.20 -0.04 2.71 3.02 2uvhA1 ASP 404 HB3 -0.08 -0.12 0.11 -0.04 2.70 2.57 2uvhA1 TYR 405 H 0.29 0.57 -0.16 -0.55 8.29 8.43 2uvhA1 TYR 405 HA 0.05 0.12 0.72 -0.75 4.56 4.70 2uvhA1 TYR 405 HB2 0.03 0.12 0.10 -0.04 3.06 3.27 2uvhA1 TYR 405 HB3 0.04 -0.01 0.18 -0.04 2.98 3.14 2uvhA1 TYR 405 HD2 0.02 0.11 0.06 -0.04 7.15 7.30 2uvhA1 TYR 405 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.74 2uvhA1 GLY 406 H 0.11 0.31 -0.62 -0.55 8.43 7.68 2uvhA1 GLY 406 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 2uvhA1 GLY 406 HA3 0.06 0.00 0.25 -0.51 4.01 3.82 2uvhA1 GLN 407 H 0.13 0.46 -0.16 -0.55 8.47 8.35 2uvhA1 GLN 407 HA 0.03 0.11 0.44 -0.75 4.36 4.19 2uvhA1 GLN 407 HB2 0.21 -0.06 0.04 -0.04 2.15 2.31 2uvhA1 GLN 407 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 2uvhA1 GLN 407 HG2 0.09 0.04 -0.08 -0.04 2.40 2.41 2uvhA1 GLN 407 HG3 0.17 0.06 -0.20 -0.04 2.39 2.38 2uvhA1 GLN 407 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.81 2uvhA1 GLN 407 HE22 0.09 0.11 0.02 -0.04 7.69 7.86 2uvhA1 LYS 408 H 0.04 0.38 -0.14 -0.55 8.42 8.14 2uvhA1 LYS 408 HA -0.10 0.13 0.64 -0.75 4.32 4.24 2uvhA1 LYS 408 HB2 -0.11 -0.05 -0.09 -0.04 1.87 1.58 2uvhA1 LYS 408 HB3 -0.17 -0.09 -0.03 -0.04 1.79 1.46 2uvhA1 LYS 408 HG2 -0.37 0.11 -0.02 -0.04 1.46 1.13 2uvhA1 LYS 408 HG3 -0.61 -0.02 -0.32 -0.04 1.46 0.47 2uvhA1 LYS 408 HD2 -0.75 -0.04 -0.07 -0.04 1.69 0.79 2uvhA1 LYS 408 HD3 -0.47 -0.01 -0.17 -0.04 1.68 0.98 2uvhA1 LYS 408 HE2 -2.14 0.01 -0.07 -0.04 2.99 0.75 2uvhA1 LYS 408 HE3 -1.83 -0.02 -0.04 -0.04 2.99 1.06 2uvhA1 THR 409 H -0.04 0.10 0.06 -0.55 8.28 7.85 2uvhA1 THR 409 HA 0.02 0.26 0.67 -0.75 4.39 4.59 2uvhA1 THR 409 HB 0.02 -0.01 0.17 -0.04 4.32 4.46 2uvhA1 THR 409 HG23 0.00 0.06 0.04 -0.04 1.22 1.28 2uvhA1 VAL 410 H 0.05 0.23 0.12 -0.55 8.24 8.09 2uvhA1 VAL 410 HA 0.07 0.11 0.49 -0.75 4.13 4.05 2uvhA1 VAL 410 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 2uvhA1 VAL 410 HG13 0.19 -0.00 -0.17 -0.04 0.97 0.94 2uvhA1 VAL 410 HG23 0.14 0.04 0.02 -0.04 0.95 1.11 2uvhA1 GLN 411 H 0.05 0.13 -0.06 -0.55 8.47 8.05 2uvhA1 GLN 411 HA 0.07 0.08 0.38 -0.75 4.36 4.14 2uvhA1 GLN 411 HB2 0.02 0.07 -0.05 -0.04 2.15 2.16 2uvhA1 GLN 411 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 2uvhA1 GLN 411 HG2 0.04 0.07 0.08 -0.04 2.40 2.55 2uvhA1 GLN 411 HG3 0.03 -0.23 0.07 -0.04 2.39 2.21 2uvhA1 GLN 411 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 2uvhA1 GLN 411 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 2uvhA1 GLU 412 H -0.01 0.02 -0.30 -0.55 8.60 7.76 2uvhA1 GLU 412 HA -0.02 0.08 0.36 -0.75 4.29 3.95 2uvhA1 GLU 412 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.04 2uvhA1 GLU 412 HB3 -0.10 0.08 0.03 -0.04 1.99 1.95 2uvhA1 GLU 412 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 2uvhA1 GLU 412 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.22 2uvhA1 THR 413 H -0.09 0.62 -0.20 -0.55 8.28 8.07 2uvhA1 THR 413 HA -0.12 0.02 0.51 -0.75 4.39 4.05 2uvhA1 THR 413 HB -0.22 0.05 0.15 -0.04 4.32 4.25 2uvhA1 THR 413 HG23 -0.66 -0.02 -0.15 -0.04 1.22 0.34 2uvhA1 ALA 414 H -0.16 0.70 -0.05 -0.55 8.40 8.35 2uvhA1 ALA 414 HA -0.27 0.01 0.47 -0.75 4.34 3.79 2uvhA1 ALA 414 HB3 0.25 0.01 -0.09 -0.04 1.41 1.54 2uvhA1 GLU 415 H -0.00 0.44 -0.19 -0.55 8.60 8.30 2uvhA1 GLU 415 HA 0.02 0.04 0.47 -0.75 4.29 4.07 2uvhA1 GLU 415 HB2 0.01 0.10 0.15 -0.04 2.09 2.30 2uvhA1 GLU 415 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2uvhA1 GLU 415 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 2uvhA1 GLU 415 HG3 0.05 0.05 0.03 -0.04 2.34 2.44 2uvhA1 TYR 416 H 0.04 0.56 -0.08 -0.55 8.29 8.26 2uvhA1 TYR 416 HA -0.10 0.01 0.46 -0.75 4.56 4.17 2uvhA1 TYR 416 HB2 -0.15 0.05 0.15 -0.04 3.06 3.07 2uvhA1 TYR 416 HB3 -0.15 0.09 0.26 -0.04 2.98 3.13 2uvhA1 TYR 416 HD2 -0.05 0.01 -0.00 -0.04 7.15 7.07 2uvhA1 TYR 416 HE2 0.10 0.00 -0.05 -0.04 6.85 6.87 2uvhA1 PHE 417 H -0.06 0.60 -0.21 -0.55 8.34 8.12 2uvhA1 PHE 417 HA -0.36 -0.01 0.28 -0.75 4.62 3.78 2uvhA1 PHE 417 HB2 -0.30 0.03 0.07 -0.04 3.15 2.90 2uvhA1 PHE 417 HB3 -0.43 0.07 0.11 -0.04 3.06 2.77 2uvhA1 PHE 417 HD2 -0.89 0.04 -0.19 -0.04 7.28 6.20 2uvhA1 PHE 417 HE2 -0.67 0.00 -0.08 -0.04 7.38 6.59 2uvhA1 PHE 417 HZ -0.06 0.03 -0.03 -0.04 7.32 7.21 2uvhA1 ASN 418 H -0.29 0.54 -0.12 -0.55 8.53 8.12 2uvhA1 ASN 418 HA -0.54 -0.02 0.44 -0.75 4.76 3.89 2uvhA1 ASN 418 HB2 -0.29 0.12 0.17 -0.04 2.88 2.83 2uvhA1 ASN 418 HB3 -0.08 0.07 0.16 -0.04 2.79 2.90 2uvhA1 ASN 418 HD21 0.36 0.07 -0.09 -0.04 7.03 7.33 2uvhA1 ASN 418 HD22 0.31 -0.07 -0.04 -0.04 7.74 7.90 2uvhA1 LYS 419 H -0.19 0.54 -0.22 -0.55 8.42 7.99 2uvhA1 LYS 419 HA -0.09 0.05 0.36 -0.75 4.32 3.89 2uvhA1 LYS 419 HB2 -0.07 0.03 0.11 -0.04 1.87 1.91 2uvhA1 LYS 419 HB3 -0.14 0.02 0.18 -0.04 1.79 1.82 2uvhA1 LYS 419 HG2 -0.09 -0.02 -0.17 -0.04 1.46 1.14 2uvhA1 LYS 419 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 2uvhA1 LYS 419 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.60 2uvhA1 LYS 419 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 2uvhA1 LYS 419 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2uvhA1 LYS 419 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2uvhA1 GLN 420 H -0.38 0.64 0.12 -0.55 8.47 8.31 2uvhA1 GLN 420 HA -0.22 0.04 0.55 -0.75 4.36 3.98 2uvhA1 GLN 420 HB2 -0.66 0.08 0.12 -0.04 2.15 1.65 2uvhA1 GLN 420 HB3 -0.35 -0.06 0.04 -0.04 2.02 1.60 2uvhA1 GLN 420 HG2 -0.57 0.09 0.16 -0.04 2.40 2.04 2uvhA1 GLN 420 HG3 -0.91 -0.04 0.03 -0.04 2.39 1.44 2uvhA1 GLN 420 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2uvhA1 GLN 420 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 2uvhA1 GLY 421 H -0.51 0.57 -0.16 -0.55 8.43 7.79 2uvhA1 GLY 421 HA2 -0.27 -0.07 0.48 -0.51 4.01 3.64 2uvhA1 GLY 421 HA3 -0.32 0.15 0.31 -0.51 4.01 3.64 2uvhA1 ASP 422 H -0.11 0.59 -0.10 -0.55 8.40 8.23 2uvhA1 ASP 422 HA -0.20 -0.07 0.54 -0.75 4.63 4.14 2uvhA1 ASP 422 HB2 -0.05 0.13 0.21 -0.04 2.71 2.96 2uvhA1 ASP 422 HB3 -0.06 0.03 0.09 -0.04 2.70 2.72 2uvhA1 ARG 423 H -0.14 0.36 -0.29 -0.55 8.46 7.84 2uvhA1 ARG 423 HA -0.10 0.07 0.57 -0.75 4.34 4.14 2uvhA1 ARG 423 HB2 -0.13 0.16 0.24 -0.04 1.90 2.13 2uvhA1 ARG 423 HB3 -0.10 -0.05 -0.05 -0.04 1.80 1.56 2uvhA1 ARG 423 HG2 -0.07 -0.01 0.05 -0.04 1.67 1.59 2uvhA1 ARG 423 HG3 -0.08 0.06 0.04 -0.04 1.67 1.65 2uvhA1 ARG 423 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.07 2uvhA1 ARG 423 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.10 2uvhA1 ILE 424 H -0.14 0.54 0.04 -0.55 8.25 8.14 2uvhA1 ILE 424 HA -0.09 0.00 0.50 -0.75 4.18 3.84 2uvhA1 ILE 424 HB -0.12 0.11 0.12 -0.04 1.89 1.96 2uvhA1 ILE 424 HG12 -0.07 -0.07 -0.01 -0.04 1.49 1.30 2uvhA1 ILE 424 HG13 -0.10 0.07 0.06 -0.04 1.21 1.19 2uvhA1 ILE 424 HG23 -0.05 -0.05 -0.17 -0.04 0.93 0.61 2uvhA1 ILE 424 HD13 -0.10 -0.00 -0.17 -0.04 0.88 0.56 2uvhA1 LEU 425 H -0.20 0.57 -0.21 -0.55 8.37 7.98 2uvhA1 LEU 425 HA -0.20 -0.08 0.22 -0.75 4.35 3.52 2uvhA1 LEU 425 HB2 -0.30 0.15 0.10 -0.04 1.64 1.55 2uvhA1 LEU 425 HB3 -0.31 0.00 -0.21 -0.04 1.64 1.08 2uvhA1 LEU 425 HG -0.51 0.12 -0.02 -0.04 1.64 1.19 2uvhA1 LEU 425 HD13 -0.92 -0.04 -0.22 -0.04 0.93 -0.29 2uvhA1 LEU 425 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.48 2uvhA1 LYS 426 H -0.16 0.53 -0.05 -0.55 8.42 8.18 2uvhA1 LYS 426 HA -0.14 0.02 0.44 -0.75 4.32 3.89 2uvhA1 LYS 426 HB2 -0.10 0.11 0.23 -0.04 1.87 2.07 2uvhA1 LYS 426 HB3 -0.09 -0.07 -0.01 -0.04 1.79 1.59 2uvhA1 LYS 426 HG2 -0.08 -0.06 0.09 -0.04 1.46 1.36 2uvhA1 LYS 426 HG3 -0.11 0.18 0.20 -0.04 1.46 1.69 2uvhA1 LYS 426 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.57 2uvhA1 LYS 426 HD3 -0.06 -0.10 0.03 -0.04 1.68 1.51 2uvhA1 LYS 426 HE2 -0.08 0.07 0.11 -0.04 2.99 3.04 2uvhA1 LYS 426 HE3 -0.05 -0.14 0.01 -0.04 2.99 2.77 2uvhA1 ARG 427 H -0.10 0.43 -0.22 -0.55 8.46 8.02 2uvhA1 ARG 427 HA -0.07 0.03 0.57 -0.75 4.34 4.11 2uvhA1 ARG 427 HB2 -0.08 0.01 0.17 -0.04 1.90 1.96 2uvhA1 ARG 427 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.67 2uvhA1 ARG 427 HG2 -0.06 -0.04 0.01 -0.04 1.67 1.55 2uvhA1 ARG 427 HG3 -0.07 0.14 0.05 -0.04 1.67 1.74 2uvhA1 ARG 427 HD2 -0.07 -0.03 -0.12 -0.04 3.22 2.96 2uvhA1 ARG 427 HD3 -0.06 -0.06 -0.02 -0.04 3.22 3.05 2uvhA1 ALA 428 H -0.10 0.77 0.11 -0.55 8.40 8.63 2uvhA1 ALA 428 HA -0.04 -0.01 0.55 -0.75 4.34 4.09 2uvhA1 ALA 428 HB3 -0.02 -0.04 0.05 -0.04 1.41 1.36 2uvhA1 MET 429 H -0.25 0.92 -0.06 -0.55 8.47 8.53 2uvhA1 MET 429 HA -0.30 0.04 0.57 -0.75 4.52 4.08 2uvhA1 MET 429 HB2 -0.30 0.08 0.01 -0.04 2.15 1.90 2uvhA1 MET 429 HB3 -0.40 -0.04 0.15 -0.04 2.03 1.70 2uvhA1 MET 429 HG2 -2.04 -0.10 -0.08 -0.04 2.63 0.36 2uvhA1 MET 429 HG3 -0.63 0.17 -0.04 -0.04 2.56 2.02 2uvhA1 MET 429 HE3 -0.25 0.01 0.04 -0.04 2.10 1.86 2uvhA1 ARG 430 H -0.09 0.26 -0.90 -0.55 8.46 7.18 2uvhA1 ARG 430 HA -0.06 0.12 0.58 -0.75 4.34 4.23 2uvhA1 ARG 430 HB2 -0.06 -0.05 0.09 -0.04 1.90 1.84 2uvhA1 ARG 430 HB3 -0.07 0.25 0.17 -0.04 1.80 2.12 2uvhA1 ARG 430 HG2 -0.04 0.07 0.10 -0.04 1.67 1.75 2uvhA1 ARG 430 HG3 -0.04 -0.07 0.06 -0.04 1.67 1.58 2uvhA1 ARG 430 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.11 2uvhA1 ARG 430 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.15