============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 5 0.840 69.543 16.720 16.342 -99.200 -91.000 HIS 11 0.900 91.003 16.341 11.362 -99.200 -91.000 HIS 44 0.900 64.664 18.749 14.983 -99.200 -91.000 PHE 49 1.000 84.713 24.076 19.337 -99.200 -91.000 TRP 67 1.040 81.273 23.719 22.108 -99.200 -91.000 TRP6 67 1.020 79.872 22.543 20.618 -99.200 -91.000 HIS 68 0.900 80.536 17.616 20.346 -99.200 -91.000 HIS 76 0.900 76.846 15.560 22.365 -99.200 -91.000 HIS 80 0.900 86.750 13.945 11.775 -99.200 -91.000 TRP 92 1.040 84.369 5.383 11.425 -99.200 -91.000 TRP6 92 1.020 85.367 3.293 11.851 -99.200 -91.000 TYR 93 0.840 77.913 1.758 15.732 -99.200 -91.000 TYR 94 0.840 82.073 3.116 23.221 -99.200 -91.000 PHE 130 1.000 82.678 13.341 18.505 -99.200 -91.000 PHE 145 1.000 87.705 6.955 1.588 -99.200 -91.000 HIS 156 0.900 84.433 20.108 -5.155 -99.200 -91.000 TYR 161 0.840 79.486 21.647 -0.537 -99.200 -91.000 HIS 185 0.900 55.817 23.629 -7.412 -99.200 -91.000 PHE 201 1.000 41.054 33.003 3.884 -99.200 -91.000 TYR 209 0.840 32.880 36.115 -6.796 -99.200 -91.000 TYR 218 0.840 21.727 38.275 1.833 -99.200 -91.000 HIS 220 0.900 27.909 34.675 9.405 -99.200 -91.000 TYR 223 0.840 37.782 39.412 12.136 -99.200 -91.000 TRP 224 1.040 35.064 34.845 7.816 -99.200 -91.000 TRP6 224 1.020 36.113 33.867 5.942 -99.200 -91.000 TYR 225 0.840 30.945 41.867 3.332 -99.200 -91.000 TYR 228 0.840 21.906 31.832 1.293 -99.200 -91.000 TYR 235 0.840 30.044 31.131 5.533 -99.200 -91.000 TYR 237 0.840 39.363 37.422 6.103 -99.200 -91.000 PHE 240 1.000 40.733 38.145 0.662 -99.200 -91.000 TRP 268 1.040 46.639 33.146 7.792 -99.200 -91.000 TRP6 268 1.020 45.862 32.738 5.608 -99.200 -91.000 TRP 280 1.040 47.739 41.045 5.914 -99.200 -91.000 TRP6 280 1.020 45.719 40.033 5.196 -99.200 -91.000 TYR 281 0.840 54.011 38.590 0.639 -99.200 -91.000 TRP 289 1.040 54.427 27.356 -3.910 -99.200 -91.000 TRP6 289 1.020 54.310 28.954 -5.632 -99.200 -91.000 TYR 290 0.840 60.783 24.546 -0.386 -99.200 -91.000 TYR 296 0.840 49.787 22.952 5.246 -99.200 -91.000 TRP 300 1.040 63.718 29.125 5.168 -99.200 -91.000 TRP6 300 1.020 63.365 28.783 7.469 -99.200 -91.000 TYR 301 0.840 58.504 34.498 4.039 -99.200 -91.000 TRP 306 1.040 59.511 26.015 7.781 -99.200 -91.000 TRP6 306 1.020 59.492 25.547 5.473 -99.200 -91.000 TYR 307 0.840 55.282 33.961 8.363 -99.200 -91.000 TYR 308 0.840 53.276 26.680 7.441 -99.200 -91.000 TYR 312 0.840 42.367 29.186 -2.157 -99.200 -91.000 PHE 313 1.000 44.360 33.425 -1.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xovA1 ALA 0 HA -0.46 -0.18 -0.23 -0.75 4.34 2.71 1xovA1 ALA 0 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.44 1xovA1 MET 1 H -0.06 -0.02 0.08 -0.55 8.47 7.92 1xovA1 MET 1 HA 0.02 -0.01 0.22 -0.75 4.52 4.00 1xovA1 MET 1 HB2 0.03 -0.13 0.25 -0.04 2.15 2.25 1xovA1 MET 1 HB3 0.01 0.66 0.86 -0.04 2.03 3.52 1xovA1 MET 1 HG2 0.18 -0.07 -0.37 -0.04 2.63 2.33 1xovA1 MET 1 HG3 0.07 -0.11 -0.23 -0.04 2.56 2.25 1xovA1 MET 1 HE3 0.08 -0.01 -0.14 -0.04 2.10 1.99 1xovA1 SER 2 H 0.67 0.07 0.17 -0.55 8.46 8.82 1xovA1 SER 2 HA -0.06 0.24 1.05 -0.75 4.49 4.97 1xovA1 SER 2 HB2 -0.16 0.00 0.01 -0.04 3.95 3.76 1xovA1 SER 2 HB3 -0.54 -0.03 0.10 -0.04 3.93 3.42 1xovA1 ASN 3 H -0.32 0.12 0.26 -0.55 8.53 8.05 1xovA1 ASN 3 HA -0.10 0.33 1.03 -0.75 4.76 5.27 1xovA1 ASN 3 HB2 -0.16 -0.20 0.21 -0.04 2.88 2.69 1xovA1 ASN 3 HB3 -0.11 0.16 0.06 -0.04 2.79 2.86 1xovA1 ASN 3 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 1xovA1 ASN 3 HD22 -0.07 -0.05 -0.03 -0.04 7.74 7.55 1xovA1 TYR 4 H 0.03 0.74 0.43 -0.55 8.29 8.94 1xovA1 TYR 4 HA -0.04 0.20 1.03 -0.75 4.56 5.00 1xovA1 TYR 4 HB2 0.04 -0.02 0.05 -0.04 3.06 3.10 1xovA1 TYR 4 HB3 0.04 -0.00 -0.02 -0.04 2.98 2.96 1xovA1 TYR 4 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.06 1xovA1 TYR 4 HE2 -0.36 0.02 -0.13 -0.04 6.85 6.35 1xovA1 SER 5 H 0.06 0.49 0.32 -0.55 8.46 8.78 1xovA1 SER 5 HA 0.25 0.21 0.93 -0.75 4.49 5.13 1xovA1 SER 5 HB2 0.03 -0.07 0.14 -0.04 3.95 4.01 1xovA1 SER 5 HB3 -0.05 -0.05 0.02 -0.04 3.93 3.80 1xovA1 MET 6 H 0.42 0.68 0.34 -0.55 8.47 9.36 1xovA1 MET 6 HA 0.38 0.26 1.14 -0.75 4.52 5.55 1xovA1 MET 6 HB2 0.16 -0.01 0.08 -0.04 2.15 2.34 1xovA1 MET 6 HB3 0.14 -0.03 0.01 -0.04 2.03 2.11 1xovA1 MET 6 HG2 0.18 0.02 -0.22 -0.04 2.63 2.57 1xovA1 MET 6 HG3 0.22 -0.02 -0.40 -0.04 2.56 2.32 1xovA1 MET 6 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.01 1xovA1 SER 7 H 0.30 0.69 0.48 -0.55 8.46 9.39 1xovA1 SER 7 HA -0.01 0.20 1.11 -0.75 4.49 5.04 1xovA1 SER 7 HB2 0.17 0.07 0.14 -0.04 3.95 4.29 1xovA1 SER 7 HB3 0.20 -0.00 -0.01 -0.04 3.93 4.08 1xovA1 ARG 8 H -0.10 0.45 0.37 -0.55 8.46 8.63 1xovA1 ARG 8 HA -0.11 0.07 0.88 -0.75 4.34 4.42 1xovA1 ARG 8 HB2 -0.12 -0.01 0.14 -0.04 1.90 1.87 1xovA1 ARG 8 HB3 -0.15 -0.02 0.09 -0.04 1.80 1.69 1xovA1 ARG 8 HG2 -0.13 0.08 0.13 -0.04 1.67 1.71 1xovA1 ARG 8 HG3 -0.09 -0.06 -0.15 -0.04 1.67 1.33 1xovA1 ARG 8 HD2 -0.07 0.04 0.09 -0.04 3.22 3.24 1xovA1 ARG 8 HD3 -0.10 -0.05 0.01 -0.04 3.22 3.04 1xovA1 GLY 9 H -0.36 0.62 0.32 -0.55 8.43 8.46 1xovA1 GLY 9 HA2 -0.49 0.01 0.58 -0.51 4.01 3.60 1xovA1 GLY 9 HA3 -1.18 -0.05 0.32 -0.51 4.01 2.59 1xovA1 HIS 10 H -0.36 0.04 0.13 -0.55 8.41 7.66 1xovA1 HIS 10 HA -0.02 0.02 0.29 -0.75 4.63 4.16 1xovA1 HIS 10 HB2 -0.09 0.10 -0.26 -0.04 3.26 2.98 1xovA1 HIS 10 HB3 -0.04 0.15 0.01 -0.04 3.20 3.28 1xovA1 HIS 10 HD2 -0.19 0.04 -0.17 -0.04 6.97 6.60 1xovA1 HIS 10 HE1 0.07 0.03 0.01 -0.04 7.75 7.81 1xovA1 SER 11 H 0.08 0.60 0.12 -0.55 8.46 8.72 1xovA1 SER 11 HA -0.04 0.42 0.97 -0.75 4.49 5.09 1xovA1 SER 11 HB2 0.01 -0.08 -0.14 -0.04 3.95 3.70 1xovA1 SER 11 HB3 0.02 0.09 -0.05 -0.04 3.93 3.95 1xovA1 ASP 12 H -0.06 0.45 0.22 -0.55 8.40 8.46 1xovA1 ASP 12 HA -0.03 0.02 0.45 -0.75 4.63 4.31 1xovA1 ASP 12 HB2 -0.05 0.16 0.16 -0.04 2.71 2.94 1xovA1 ASP 12 HB3 -0.04 0.02 0.08 -0.04 2.70 2.72 1xovA1 LYS 13 H -0.02 -0.01 -0.62 -0.55 8.42 7.22 1xovA1 LYS 13 HA -0.01 0.19 0.78 -0.75 4.32 4.52 1xovA1 LYS 13 HB2 -0.01 0.07 -0.41 -0.04 1.87 1.49 1xovA1 LYS 13 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 1xovA1 LYS 13 HG2 -0.02 0.06 -0.21 -0.04 1.46 1.25 1xovA1 LYS 13 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 1xovA1 LYS 13 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1xovA1 LYS 13 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.69 1xovA1 LYS 13 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1xovA1 LYS 13 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1xovA1 CYS 14 H 0.00 0.33 -0.53 -0.55 8.50 7.75 1xovA1 CYS 14 HA 0.01 0.10 0.41 -0.75 4.58 4.34 1xovA1 CYS 14 HB2 0.02 0.11 -0.41 -0.04 2.97 2.64 1xovA1 CYS 14 HB3 0.04 -0.14 -0.07 -0.04 2.97 2.75 1xovA1 VAL 15 H -0.02 0.13 0.01 -0.55 8.24 7.81 1xovA1 VAL 15 HA -0.02 0.13 0.17 -0.75 4.13 3.66 1xovA1 VAL 15 HB -0.06 -0.18 0.10 -0.04 2.12 1.94 1xovA1 VAL 15 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 1xovA1 VAL 15 HG23 -0.05 0.07 -0.07 -0.04 0.95 0.86 1xovA1 GLY 16 H -0.20 0.00 0.07 -0.55 8.43 7.75 1xovA1 GLY 16 HA2 -0.71 0.22 0.80 -0.51 4.01 3.81 1xovA1 GLY 16 HA3 -0.90 -0.08 0.41 -0.51 4.01 2.93 1xovA1 ALA 17 H -0.22 0.08 0.14 -0.55 8.40 7.86 1xovA1 ALA 17 HA -0.07 0.16 0.46 -0.75 4.34 4.14 1xovA1 ALA 17 HB3 -0.04 0.00 0.02 -0.04 1.41 1.36 1xovA1 GLU 18 H -0.02 0.27 0.15 -0.55 8.60 8.45 1xovA1 GLU 18 HA -0.01 0.13 0.88 -0.75 4.29 4.53 1xovA1 GLU 18 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1xovA1 GLU 18 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 1xovA1 GLU 18 HG2 -0.05 0.04 -0.64 -0.04 2.34 1.64 1xovA1 GLU 18 HG3 -0.03 0.04 -0.09 -0.04 2.34 2.22 1xovA1 ASP 19 H 0.01 0.66 -0.02 -0.55 8.40 8.50 1xovA1 ASP 19 HA 0.01 0.16 0.62 -0.75 4.63 4.67 1xovA1 ASP 19 HB2 0.02 -0.02 -0.27 -0.04 2.71 2.40 1xovA1 ASP 19 HB3 0.03 0.04 -0.10 -0.04 2.70 2.63 1xovA1 ILE 20 H 0.03 0.17 0.27 -0.55 8.25 8.16 1xovA1 ILE 20 HA 0.03 0.09 0.52 -0.75 4.18 4.06 1xovA1 ILE 20 HB 0.02 0.05 0.12 -0.04 1.89 2.03 1xovA1 ILE 20 HG12 0.02 0.06 0.01 -0.04 1.49 1.53 1xovA1 ILE 20 HG13 0.02 -0.06 0.08 -0.04 1.21 1.21 1xovA1 ILE 20 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 1xovA1 ILE 20 HD13 0.01 -0.04 -0.24 -0.04 0.88 0.58 1xovA1 LEU 21 H 0.02 0.38 0.13 -0.55 8.37 8.36 1xovA1 LEU 21 HA 0.06 0.24 0.85 -0.75 4.35 4.75 1xovA1 LEU 21 HB2 0.02 -0.15 -0.05 -0.04 1.64 1.42 1xovA1 LEU 21 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 1xovA1 LEU 21 HG -0.02 -0.05 -0.07 -0.04 1.64 1.46 1xovA1 LEU 21 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.68 1xovA1 LEU 21 HD23 -0.11 0.05 -0.07 -0.04 0.89 0.72 1xovA1 SER 22 H 0.05 0.22 0.10 -0.55 8.46 8.28 1xovA1 SER 22 HA -0.00 0.23 0.96 -0.75 4.49 4.91 1xovA1 SER 22 HB2 0.00 0.16 0.08 -0.04 3.95 4.15 1xovA1 SER 22 HB3 0.02 0.03 0.18 -0.04 3.93 4.11 1xovA1 GLU 23 H -0.03 0.79 0.20 -0.55 8.60 9.01 1xovA1 GLU 23 HA 0.00 0.04 0.28 -0.75 4.29 3.85 1xovA1 GLU 23 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 1xovA1 GLU 23 HB3 -0.09 -0.00 0.18 -0.04 1.99 2.03 1xovA1 GLU 23 HG2 0.01 0.10 -0.25 -0.04 2.34 2.16 1xovA1 GLU 23 HG3 0.02 -0.13 0.10 -0.04 2.34 2.30 1xovA1 ILE 24 H -0.04 0.13 -0.11 -0.55 8.25 7.67 1xovA1 ILE 24 HA -0.03 0.15 0.42 -0.75 4.18 3.96 1xovA1 ILE 24 HB -0.04 0.10 -0.03 -0.04 1.89 1.87 1xovA1 ILE 24 HG12 -0.04 -0.09 0.01 -0.04 1.49 1.33 1xovA1 ILE 24 HG13 -0.03 0.04 -0.13 -0.04 1.21 1.04 1xovA1 ILE 24 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.85 1xovA1 ILE 24 HD13 -0.04 0.04 -0.10 -0.04 0.88 0.75 1xovA1 LYS 25 H -0.02 0.04 -0.32 -0.55 8.42 7.58 1xovA1 LYS 25 HA -0.04 0.11 0.41 -0.75 4.32 4.04 1xovA1 LYS 25 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1xovA1 LYS 25 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 1xovA1 LYS 25 HG2 -0.00 0.02 -0.21 -0.04 1.46 1.23 1xovA1 LYS 25 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1xovA1 LYS 25 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1xovA1 LYS 25 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 1xovA1 LYS 25 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1xovA1 LYS 25 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 1xovA1 GLU 26 H 0.02 0.52 -0.06 -0.55 8.60 8.53 1xovA1 GLU 26 HA 0.05 0.09 0.42 -0.75 4.29 4.10 1xovA1 GLU 26 HB2 0.05 0.01 0.02 -0.04 2.09 2.13 1xovA1 GLU 26 HB3 0.13 0.01 -0.05 -0.04 1.99 2.05 1xovA1 GLU 26 HG2 0.09 0.05 0.05 -0.04 2.34 2.49 1xovA1 GLU 26 HG3 0.07 -0.04 -0.08 -0.04 2.34 2.26 1xovA1 ALA 27 H -0.00 0.70 -0.08 -0.55 8.40 8.47 1xovA1 ALA 27 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1xovA1 ALA 27 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1xovA1 GLU 28 H -0.05 0.46 -0.33 -0.55 8.60 8.12 1xovA1 GLU 28 HA -0.07 0.01 0.40 -0.75 4.29 3.88 1xovA1 GLU 28 HB2 -0.08 0.08 0.13 -0.04 2.09 2.19 1xovA1 GLU 28 HB3 -0.08 0.12 0.12 -0.04 1.99 2.11 1xovA1 GLU 28 HG2 -0.08 0.00 -0.13 -0.04 2.34 2.09 1xovA1 GLU 28 HG3 -0.09 -0.05 0.04 -0.04 2.34 2.20 1xovA1 LYS 29 H -0.12 0.38 -0.20 -0.55 8.42 7.94 1xovA1 LYS 29 HA -0.20 0.03 0.42 -0.75 4.32 3.81 1xovA1 LYS 29 HB2 -0.40 0.13 0.20 -0.04 1.87 1.75 1xovA1 LYS 29 HB3 -1.01 -0.05 0.02 -0.04 1.79 0.71 1xovA1 LYS 29 HG2 -0.33 -0.03 0.04 -0.04 1.46 1.09 1xovA1 LYS 29 HG3 -0.21 0.10 0.08 -0.04 1.46 1.38 1xovA1 LYS 29 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.35 1xovA1 LYS 29 HD3 -0.80 -0.02 0.00 -0.04 1.68 0.82 1xovA1 LYS 29 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.78 1xovA1 LYS 29 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.81 1xovA1 VAL 30 H -0.02 0.51 -0.14 -0.55 8.24 8.03 1xovA1 VAL 30 HA 0.08 0.05 0.49 -0.75 4.13 4.00 1xovA1 VAL 30 HB 0.04 0.05 0.10 -0.04 2.12 2.27 1xovA1 VAL 30 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.83 1xovA1 VAL 30 HG23 0.17 0.04 -0.02 -0.04 0.95 1.10 1xovA1 LEU 31 H -0.02 0.70 -0.08 -0.55 8.37 8.43 1xovA1 LEU 31 HA 0.01 -0.00 0.36 -0.75 4.35 3.96 1xovA1 LEU 31 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 1xovA1 LEU 31 HB3 -0.04 0.10 0.16 -0.04 1.64 1.82 1xovA1 LEU 31 HG -0.04 -0.06 -0.16 -0.04 1.64 1.34 1xovA1 LEU 31 HD13 -0.02 -0.01 -0.31 -0.04 0.93 0.55 1xovA1 LEU 31 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 1xovA1 ASN 32 H -0.04 0.66 -0.16 -0.55 8.53 8.44 1xovA1 ASN 32 HA -0.01 0.01 0.41 -0.75 4.76 4.42 1xovA1 ASN 32 HB2 -0.06 0.10 0.15 -0.04 2.88 3.03 1xovA1 ASN 32 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.68 1xovA1 ASN 32 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.83 1xovA1 ASN 32 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.56 1xovA1 ALA 33 H -0.01 0.48 -0.23 -0.55 8.40 8.10 1xovA1 ALA 33 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1xovA1 ALA 33 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 1xovA1 ALA 34 H 0.01 0.70 -0.04 -0.55 8.40 8.52 1xovA1 ALA 34 HA -0.01 0.05 0.59 -0.75 4.34 4.22 1xovA1 ALA 34 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 1xovA1 SER 35 H 0.01 0.69 -0.11 -0.55 8.46 8.51 1xovA1 SER 35 HA 0.05 0.01 0.37 -0.75 4.49 4.16 1xovA1 SER 35 HB2 0.05 0.00 0.02 -0.04 3.95 3.98 1xovA1 SER 35 HB3 0.03 0.07 0.13 -0.04 3.93 4.11 1xovA1 ASP 36 H 0.02 0.68 -0.11 -0.55 8.40 8.43 1xovA1 ASP 36 HA 0.04 0.01 0.37 -0.75 4.63 4.29 1xovA1 ASP 36 HB2 0.00 0.12 0.19 -0.04 2.71 2.98 1xovA1 ASP 36 HB3 -0.00 -0.07 -0.01 -0.04 2.70 2.58 1xovA1 GLU 37 H -0.02 0.55 -0.22 -0.55 8.60 8.36 1xovA1 GLU 37 HA -0.10 -0.00 0.46 -0.75 4.29 3.88 1xovA1 GLU 37 HB2 -0.03 0.06 0.04 -0.04 2.09 2.12 1xovA1 GLU 37 HB3 -0.03 0.12 0.02 -0.04 1.99 2.07 1xovA1 GLU 37 HG2 -0.04 -0.04 -0.18 -0.04 2.34 2.04 1xovA1 GLU 37 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 1xovA1 LEU 38 H 0.01 0.63 -0.09 -0.55 8.37 8.37 1xovA1 LEU 38 HA 0.11 0.02 0.40 -0.75 4.35 4.12 1xovA1 LEU 38 HB2 0.05 0.10 0.10 -0.04 1.64 1.84 1xovA1 LEU 38 HB3 0.13 -0.05 -0.11 -0.04 1.64 1.57 1xovA1 LEU 38 HG -0.10 0.04 0.02 -0.04 1.64 1.56 1xovA1 LEU 38 HD13 -0.25 -0.03 -0.18 -0.04 0.93 0.43 1xovA1 LEU 38 HD23 -0.34 -0.01 -0.03 -0.04 0.89 0.48 1xovA1 LYS 39 H 0.07 0.59 -0.19 -0.55 8.42 8.34 1xovA1 LYS 39 HA 0.15 0.25 0.56 -0.75 4.32 4.52 1xovA1 LYS 39 HB2 0.09 0.06 0.15 -0.04 1.87 2.13 1xovA1 LYS 39 HB3 0.14 -0.04 0.03 -0.04 1.79 1.88 1xovA1 LYS 39 HG2 0.13 0.02 0.09 -0.04 1.46 1.66 1xovA1 LYS 39 HG3 0.12 0.05 0.03 -0.04 1.46 1.61 1xovA1 LYS 39 HD2 0.09 -0.03 -0.07 -0.04 1.69 1.64 1xovA1 LYS 39 HD3 0.11 -0.02 0.02 -0.04 1.68 1.75 1xovA1 LYS 39 HE2 0.11 0.07 0.08 -0.04 2.99 3.21 1xovA1 LYS 39 HE3 0.10 -0.06 -0.07 -0.04 2.99 2.92 1xovA1 ARG 40 H -0.07 0.57 -0.05 -0.55 8.46 8.35 1xovA1 ARG 40 HA -0.31 0.00 0.52 -0.75 4.34 3.80 1xovA1 ARG 40 HB2 -0.71 0.02 0.13 -0.04 1.90 1.30 1xovA1 ARG 40 HB3 -0.29 0.10 0.17 -0.04 1.80 1.74 1xovA1 ARG 40 HG2 -0.18 -0.03 -0.14 -0.04 1.67 1.27 1xovA1 ARG 40 HG3 -2.13 -0.03 0.03 -0.04 1.67 -0.50 1xovA1 ARG 40 HD2 -0.78 -0.08 -0.05 -0.04 3.22 2.27 1xovA1 ARG 40 HD3 -2.52 -0.04 -0.05 -0.04 3.22 0.57 1xovA1 GLU 41 H 0.06 0.44 -0.35 -0.55 8.60 8.20 1xovA1 GLU 41 HA 0.11 0.00 0.55 -0.75 4.29 4.20 1xovA1 GLU 41 HB2 0.21 0.07 0.14 -0.04 2.09 2.47 1xovA1 GLU 41 HB3 0.14 0.01 0.10 -0.04 1.99 2.21 1xovA1 GLU 41 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 1xovA1 GLU 41 HG3 0.06 -0.04 -0.05 -0.04 2.34 2.26 1xovA1 GLY 42 H 0.11 0.38 -0.50 -0.55 8.43 7.87 1xovA1 GLY 42 HA2 0.10 0.02 0.30 -0.51 4.01 3.92 1xovA1 GLY 42 HA3 -0.03 0.13 0.60 -0.51 4.01 4.20 1xovA1 HIS 43 H 0.12 0.46 0.07 -0.55 8.41 8.51 1xovA1 HIS 43 HA 0.09 -0.07 0.77 -0.75 4.63 4.66 1xovA1 HIS 43 HB2 0.22 -0.00 -0.12 -0.04 3.26 3.32 1xovA1 HIS 43 HB3 0.25 0.11 0.04 -0.04 3.20 3.56 1xovA1 HIS 43 HD2 0.10 0.03 -0.03 -0.04 6.97 7.03 1xovA1 HIS 43 HE1 0.10 0.05 -0.14 -0.04 7.75 7.71 1xovA1 ASN 44 H 0.15 0.53 0.34 -0.55 8.53 9.01 1xovA1 ASN 44 HA 0.12 0.14 0.81 -0.75 4.76 5.08 1xovA1 ASN 44 HB2 0.04 -0.05 0.20 -0.04 2.88 3.02 1xovA1 ASN 44 HB3 0.06 -0.00 0.01 -0.04 2.79 2.81 1xovA1 ASN 44 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1xovA1 ASN 44 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.62 1xovA1 VAL 45 H 0.13 0.25 0.17 -0.55 8.24 8.23 1xovA1 VAL 45 HA 0.18 0.28 1.15 -0.75 4.13 4.99 1xovA1 VAL 45 HB 0.14 -0.02 0.04 -0.04 2.12 2.24 1xovA1 VAL 45 HG13 0.16 -0.03 -0.18 -0.04 0.97 0.88 1xovA1 VAL 45 HG23 0.22 0.03 -0.36 -0.04 0.95 0.79 1xovA1 LYS 46 H 0.18 0.71 0.43 -0.55 8.42 9.19 1xovA1 LYS 46 HA 0.22 0.12 0.94 -0.75 4.32 4.85 1xovA1 LYS 46 HB2 0.16 0.04 0.21 -0.04 1.87 2.24 1xovA1 LYS 46 HB3 0.45 -0.00 0.07 -0.04 1.79 2.27 1xovA1 LYS 46 HG2 0.14 0.01 0.01 -0.04 1.46 1.57 1xovA1 LYS 46 HG3 0.08 -0.02 -0.16 -0.04 1.46 1.32 1xovA1 LYS 46 HD2 -0.12 0.06 -0.03 -0.04 1.69 1.56 1xovA1 LYS 46 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1xovA1 LYS 46 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1xovA1 LYS 46 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1xovA1 THR 47 H 0.23 0.20 0.20 -0.55 8.28 8.36 1xovA1 THR 47 HA 0.17 0.41 1.10 -0.75 4.39 5.32 1xovA1 THR 47 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 1xovA1 THR 47 HG23 0.09 0.00 -0.24 -0.04 1.22 1.03 1xovA1 PHE 48 H -0.25 0.49 0.39 -0.55 8.34 8.42 1xovA1 PHE 48 HA -0.63 0.14 0.89 -0.75 4.62 4.27 1xovA1 PHE 48 HB2 -3.43 0.10 -0.23 -0.04 3.15 -0.45 1xovA1 PHE 48 HB3 -1.25 -0.03 0.06 -0.04 3.06 1.80 1xovA1 PHE 48 HD2 -0.65 0.03 -0.06 -0.04 7.28 6.55 1xovA1 PHE 48 HE2 -0.15 -0.03 -0.11 -0.04 7.38 7.06 1xovA1 PHE 48 HZ -0.08 -0.08 -0.12 -0.04 7.32 7.00 1xovA1 ILE 49 H -0.88 0.30 0.14 -0.55 8.25 7.25 1xovA1 ILE 49 HA -0.45 0.13 0.76 -0.75 4.18 3.86 1xovA1 ILE 49 HB -0.31 0.01 0.08 -0.04 1.89 1.63 1xovA1 ILE 49 HG12 -0.20 0.00 0.03 -0.04 1.49 1.29 1xovA1 ILE 49 HG13 -0.24 -0.06 -0.45 -0.04 1.21 0.42 1xovA1 ILE 49 HG23 -0.20 0.01 -0.16 -0.04 0.93 0.53 1xovA1 ILE 49 HD13 -0.13 0.01 -0.05 -0.04 0.88 0.67 1xovA1 ASP 50 H -0.38 0.31 0.10 -0.55 8.40 7.88 1xovA1 ASP 50 HA -0.37 0.06 0.65 -0.75 4.63 4.23 1xovA1 ASP 50 HB2 0.01 0.08 0.10 -0.04 2.71 2.86 1xovA1 ASP 50 HB3 -0.07 0.22 0.23 -0.04 2.70 3.04 1xovA1 ARG 51 H -0.16 0.24 0.24 -0.55 8.46 8.23 1xovA1 ARG 51 HA -0.09 0.06 0.96 -0.75 4.34 4.51 1xovA1 ARG 51 HB2 -0.08 0.03 0.04 -0.04 1.90 1.85 1xovA1 ARG 51 HB3 -0.07 0.04 0.12 -0.04 1.80 1.85 1xovA1 ARG 51 HG2 -0.18 0.11 -0.04 -0.04 1.67 1.51 1xovA1 ARG 51 HG3 -0.11 0.05 0.02 -0.04 1.67 1.59 1xovA1 ARG 51 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.10 1xovA1 ARG 51 HD3 -0.12 -0.04 -0.19 -0.04 3.22 2.83 1xovA1 THR 52 H -0.04 -0.07 -0.02 -0.55 8.28 7.61 1xovA1 THR 52 HA -0.02 0.34 0.96 -0.75 4.39 4.92 1xovA1 THR 52 HB 0.00 0.05 -0.02 -0.04 4.32 4.31 1xovA1 THR 52 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1xovA1 SER 53 H 0.01 -0.07 0.00 -0.55 8.46 7.86 1xovA1 SER 53 HA 0.02 0.05 0.33 -0.75 4.49 4.14 1xovA1 SER 53 HB2 0.03 -0.00 -0.03 -0.04 3.95 3.91 1xovA1 SER 53 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.78 1xovA1 THR 54 H 0.02 0.05 0.18 -0.55 8.28 7.98 1xovA1 THR 54 HA 0.01 0.43 0.69 -0.75 4.39 4.77 1xovA1 THR 54 HB 0.01 0.04 0.17 -0.04 4.32 4.49 1xovA1 THR 54 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 1xovA1 THR 55 H 0.02 -0.03 0.03 -0.55 8.28 7.76 1xovA1 THR 55 HA 0.02 0.35 0.85 -0.75 4.39 4.86 1xovA1 THR 55 HB 0.02 -0.05 0.17 -0.04 4.32 4.42 1xovA1 THR 55 HG23 0.01 0.06 -0.10 -0.04 1.22 1.15 1xovA1 GLN 56 H 0.03 0.26 0.15 -0.55 8.47 8.36 1xovA1 GLN 56 HA 0.05 0.13 0.42 -0.75 4.36 4.21 1xovA1 GLN 56 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 1xovA1 GLN 56 HB3 0.04 0.02 0.00 -0.04 2.02 2.04 1xovA1 GLN 56 HG2 0.07 0.05 0.03 -0.04 2.40 2.50 1xovA1 GLN 56 HG3 0.04 0.03 0.07 -0.04 2.39 2.48 1xovA1 GLN 56 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 1xovA1 GLN 56 HE22 0.06 0.05 -0.00 -0.04 7.69 7.76 1xovA1 SER 57 H 0.02 0.13 -0.05 -0.55 8.46 8.01 1xovA1 SER 57 HA 0.03 0.11 0.39 -0.75 4.49 4.27 1xovA1 SER 57 HB2 0.02 0.09 0.01 -0.04 3.95 4.03 1xovA1 SER 57 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 1xovA1 ALA 58 H 0.03 0.03 -0.26 -0.55 8.40 7.65 1xovA1 ALA 58 HA 0.04 0.13 0.43 -0.75 4.34 4.19 1xovA1 ALA 58 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1xovA1 ASN 59 H 0.04 0.44 -0.25 -0.55 8.53 8.22 1xovA1 ASN 59 HA 0.07 -0.01 0.40 -0.75 4.76 4.48 1xovA1 ASN 59 HB2 0.04 0.02 -0.00 -0.04 2.88 2.90 1xovA1 ASN 59 HB3 0.05 0.09 0.17 -0.04 2.79 3.06 1xovA1 ASN 59 HD21 0.01 0.23 -0.17 -0.04 7.03 7.06 1xovA1 ASN 59 HD22 0.05 -0.11 -0.05 -0.04 7.74 7.58 1xovA1 LEU 60 H 0.05 0.60 -0.06 -0.55 8.37 8.42 1xovA1 LEU 60 HA 0.09 0.01 0.43 -0.75 4.35 4.13 1xovA1 LEU 60 HB2 0.04 0.12 0.14 -0.04 1.64 1.91 1xovA1 LEU 60 HB3 0.06 0.00 -0.06 -0.04 1.64 1.60 1xovA1 LEU 60 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 1xovA1 LEU 60 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 1xovA1 LEU 60 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1xovA1 ASN 61 H 0.05 0.58 -0.14 -0.55 8.53 8.47 1xovA1 ASN 61 HA 0.04 0.03 0.43 -0.75 4.76 4.51 1xovA1 ASN 61 HB2 0.04 0.06 0.18 -0.04 2.88 3.12 1xovA1 ASN 61 HB3 0.04 -0.00 -0.04 -0.04 2.79 2.74 1xovA1 ASN 61 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 1xovA1 ASN 61 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 1xovA1 LYS 62 H 0.08 0.51 -0.23 -0.55 8.42 8.22 1xovA1 LYS 62 HA 0.06 0.04 0.35 -0.75 4.32 4.02 1xovA1 LYS 62 HB2 0.10 0.10 0.15 -0.04 1.87 2.18 1xovA1 LYS 62 HB3 0.18 0.03 0.10 -0.04 1.79 2.06 1xovA1 LYS 62 HG2 0.15 0.02 -0.07 -0.04 1.46 1.52 1xovA1 LYS 62 HG3 0.11 0.02 0.03 -0.04 1.46 1.58 1xovA1 LYS 62 HD2 0.26 -0.07 -0.00 -0.04 1.69 1.83 1xovA1 LYS 62 HD3 0.28 0.02 -0.01 -0.04 1.68 1.93 1xovA1 LYS 62 HE2 0.09 0.07 -0.02 -0.04 2.99 3.09 1xovA1 LYS 62 HE3 0.09 0.03 -0.04 -0.04 2.99 3.03 1xovA1 ILE 63 H 0.14 0.54 -0.11 -0.55 8.25 8.27 1xovA1 ILE 63 HA 0.06 0.03 0.41 -0.75 4.18 3.93 1xovA1 ILE 63 HB 0.19 0.02 0.14 -0.04 1.89 2.20 1xovA1 ILE 63 HG12 0.32 0.01 0.00 -0.04 1.49 1.78 1xovA1 ILE 63 HG13 0.25 0.04 0.06 -0.04 1.21 1.52 1xovA1 ILE 63 HG23 0.38 -0.01 -0.17 -0.04 0.93 1.09 1xovA1 ILE 63 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.81 1xovA1 VAL 64 H 0.15 0.60 -0.08 -0.55 8.24 8.35 1xovA1 VAL 64 HA 0.17 0.01 0.35 -0.75 4.13 3.91 1xovA1 VAL 64 HB 0.06 0.07 0.10 -0.04 2.12 2.30 1xovA1 VAL 64 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 1xovA1 VAL 64 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.92 1xovA1 ASN 65 H 0.06 0.59 -0.12 -0.55 8.53 8.52 1xovA1 ASN 65 HA 0.00 0.02 0.44 -0.75 4.76 4.47 1xovA1 ASN 65 HB2 0.04 0.08 0.12 -0.04 2.88 3.08 1xovA1 ASN 65 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.69 1xovA1 ASN 65 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.89 1xovA1 ASN 65 HD22 0.03 -0.04 -0.07 -0.04 7.74 7.61 1xovA1 TRP 66 H 0.09 0.50 -0.28 -0.55 7.97 7.73 1xovA1 TRP 66 HA -0.18 0.03 0.43 -0.75 4.62 4.14 1xovA1 TRP 66 HB2 -0.73 0.00 0.09 -0.04 3.23 2.55 1xovA1 TRP 66 HB3 -0.61 0.08 0.12 -0.04 3.23 2.78 1xovA1 TRP 66 HD1 -0.19 -0.02 -0.02 -0.04 7.22 6.95 1xovA1 TRP 66 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 1xovA1 TRP 66 HE3 -0.72 0.05 -0.24 -0.04 7.59 6.64 1xovA1 TRP 66 HZ2 0.04 -0.00 -0.20 -0.04 7.44 7.23 1xovA1 TRP 66 HZ3 -0.55 -0.05 -0.36 -0.04 7.13 6.13 1xovA1 TRP 66 HH2 -0.00 0.06 -0.44 -0.04 7.19 6.77 1xovA1 HIS 67 H 0.31 0.53 -0.08 -0.55 8.41 8.63 1xovA1 HIS 67 HA -0.24 0.08 0.40 -0.75 4.63 4.12 1xovA1 HIS 67 HB2 0.05 0.07 0.14 -0.04 3.26 3.49 1xovA1 HIS 67 HB3 -0.21 -0.06 -0.04 -0.04 3.20 2.84 1xovA1 HIS 67 HD2 0.48 0.13 -0.12 -0.04 6.97 7.41 1xovA1 HIS 67 HE1 0.55 0.13 -0.16 -0.04 7.75 8.22 1xovA1 ASN 68 H -0.03 0.56 -0.22 -0.55 8.53 8.30 1xovA1 ASN 68 HA -0.10 -0.02 0.41 -0.75 4.76 4.30 1xovA1 ASN 68 HB2 -0.05 0.10 0.13 -0.04 2.88 3.02 1xovA1 ASN 68 HB3 -0.07 -0.04 0.10 -0.04 2.79 2.74 1xovA1 ASN 68 HD21 -0.09 0.40 0.12 -0.04 7.03 7.42 1xovA1 ASN 68 HD22 -0.05 -0.07 -0.05 -0.04 7.74 7.53 1xovA1 ALA 69 H -0.21 0.31 -0.50 -0.55 8.40 7.45 1xovA1 ALA 69 HA -0.12 0.03 0.54 -0.75 4.34 4.04 1xovA1 ALA 69 HB3 -0.18 -0.01 0.10 -0.04 1.41 1.28 1xovA1 ASN 70 H -0.32 0.33 -0.58 -0.55 8.53 7.41 1xovA1 ASN 70 HA -0.25 0.11 0.79 -0.75 4.76 4.66 1xovA1 ASN 70 HB2 -1.21 0.03 0.09 -0.04 2.88 1.75 1xovA1 ASN 70 HB3 -0.56 -0.05 0.05 -0.04 2.79 2.19 1xovA1 ASN 70 HD21 -0.65 -0.10 -0.11 -0.04 7.03 6.13 1xovA1 ASN 70 HD22 -1.75 0.39 -0.04 -0.04 7.74 6.30 1xovA1 PRO 71 HA 0.08 0.01 0.35 -0.51 4.44 4.36 1xovA1 PRO 71 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.11 1xovA1 PRO 71 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 1xovA1 PRO 71 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.95 1xovA1 PRO 71 HG3 -0.05 0.05 0.01 -0.04 2.03 2.01 1xovA1 PRO 71 HD2 -0.10 0.09 0.09 -0.04 3.68 3.72 1xovA1 PRO 71 HD3 -0.11 0.20 -0.44 -0.04 3.65 3.26 1xovA1 ALA 72 H -0.00 0.20 0.18 -0.55 8.40 8.23 1xovA1 ALA 72 HA -0.17 0.11 0.65 -0.75 4.34 4.18 1xovA1 ALA 72 HB3 -0.51 0.05 -0.22 -0.04 1.41 0.69 1xovA1 ASP 73 H -0.25 0.46 0.32 -0.55 8.40 8.38 1xovA1 ASP 73 HA -0.08 0.03 0.67 -0.75 4.63 4.50 1xovA1 ASP 73 HB2 -0.37 0.11 0.27 -0.04 2.71 2.67 1xovA1 ASP 73 HB3 -0.11 0.00 0.12 -0.04 2.70 2.67 1xovA1 VAL 74 H -0.14 0.32 0.17 -0.55 8.24 8.03 1xovA1 VAL 74 HA 0.09 0.25 0.74 -0.75 4.13 4.46 1xovA1 VAL 74 HB 0.37 -0.06 -0.02 -0.04 2.12 2.38 1xovA1 VAL 74 HG13 0.16 -0.00 -0.18 -0.04 0.97 0.91 1xovA1 VAL 74 HG23 0.14 -0.00 -0.20 -0.04 0.95 0.85 1xovA1 HIS 75 H 0.25 0.82 0.37 -0.55 8.41 9.30 1xovA1 HIS 75 HA 0.33 0.33 1.02 -0.75 4.63 5.56 1xovA1 HIS 75 HB2 0.04 -0.02 0.01 -0.04 3.26 3.25 1xovA1 HIS 75 HB3 0.13 -0.04 -0.01 -0.04 3.20 3.24 1xovA1 HIS 75 HD2 0.02 0.07 -0.28 -0.04 6.97 6.74 1xovA1 HIS 75 HE1 -0.02 0.42 -0.07 -0.04 7.75 8.04 1xovA1 ILE 76 H 0.45 0.64 0.46 -0.55 8.25 9.25 1xovA1 ILE 76 HA 0.28 0.31 1.14 -0.75 4.18 5.15 1xovA1 ILE 76 HB 0.18 -0.04 0.07 -0.04 1.89 2.06 1xovA1 ILE 76 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.37 1xovA1 ILE 76 HG13 0.17 0.07 -0.38 -0.04 1.21 1.04 1xovA1 ILE 76 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.77 1xovA1 ILE 76 HD13 0.16 0.03 -0.25 -0.04 0.88 0.77 1xovA1 SER 77 H 0.06 0.51 0.41 -0.55 8.46 8.90 1xovA1 SER 77 HA -0.09 0.34 0.96 -0.75 4.49 4.94 1xovA1 SER 77 HB2 -1.57 0.03 -0.05 -0.04 3.95 2.32 1xovA1 SER 77 HB3 -0.65 -0.06 0.12 -0.04 3.93 3.30 1xovA1 VAL 78 H -0.05 0.62 0.38 -0.55 8.24 8.63 1xovA1 VAL 78 HA 0.07 0.15 1.12 -0.75 4.13 4.71 1xovA1 VAL 78 HB -0.03 -0.04 0.22 -0.04 2.12 2.23 1xovA1 VAL 78 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1xovA1 VAL 78 HG23 0.03 0.03 -0.13 -0.04 0.95 0.85 1xovA1 HIS 79 H 0.16 0.70 0.42 -0.55 8.41 9.14 1xovA1 HIS 79 HA 0.03 0.06 0.88 -0.75 4.63 4.84 1xovA1 HIS 79 HB2 0.01 0.20 0.05 -0.04 3.26 3.48 1xovA1 HIS 79 HB3 0.03 0.03 0.10 -0.04 3.20 3.31 1xovA1 HIS 79 HD2 -0.13 0.04 -0.47 -0.04 6.97 6.36 1xovA1 HIS 79 HE1 -0.56 -0.03 -0.00 -0.04 7.75 7.11 1xovA1 LEU 80 H 0.10 0.15 0.25 -0.55 8.37 8.32 1xovA1 LEU 80 HA 0.00 0.05 0.63 -0.75 4.35 4.28 1xovA1 LEU 80 HB2 0.01 -0.11 0.08 -0.04 1.64 1.58 1xovA1 LEU 80 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 1xovA1 LEU 80 HG 0.02 -0.05 0.09 -0.04 1.64 1.65 1xovA1 LEU 80 HD13 0.04 0.05 -0.29 -0.04 0.93 0.69 1xovA1 LEU 80 HD23 0.03 0.00 -0.24 -0.04 0.89 0.64 1xovA1 ASN 81 H -0.21 0.74 0.29 -0.55 8.53 8.80 1xovA1 ASN 81 HA -0.18 0.15 0.34 -0.75 4.76 4.32 1xovA1 ASN 81 HB2 -0.63 0.08 -0.17 -0.04 2.88 2.13 1xovA1 ASN 81 HB3 -2.04 -0.10 -0.23 -0.04 2.79 0.38 1xovA1 ASN 81 HD21 0.04 0.04 -0.13 -0.04 7.03 6.94 1xovA1 ASN 81 HD22 -0.31 0.08 -0.18 -0.04 7.74 7.30 1xovA1 ALA 82 H -0.11 0.41 0.23 -0.55 8.40 8.37 1xovA1 ALA 82 HA 0.20 -0.07 0.65 -0.75 4.34 4.37 1xovA1 ALA 82 HB3 0.04 0.04 0.01 -0.04 1.41 1.45 1xovA1 GLY 83 H 0.20 0.05 0.19 -0.55 8.43 8.33 1xovA1 GLY 83 HA2 0.11 0.10 0.33 -0.51 4.01 4.04 1xovA1 GLY 83 HA3 0.21 0.22 0.73 -0.51 4.01 4.66 1xovA1 LYS 84 H 0.20 -0.15 0.09 -0.55 8.42 8.00 1xovA1 LYS 84 HA -0.14 0.01 0.27 -0.75 4.32 3.70 1xovA1 LYS 84 HB2 -0.04 0.15 -0.06 -0.04 1.87 1.89 1xovA1 LYS 84 HB3 -0.06 0.03 0.21 -0.04 1.79 1.92 1xovA1 LYS 84 HG2 0.01 0.25 0.14 -0.04 1.46 1.81 1xovA1 LYS 84 HG3 0.04 -0.26 -0.07 -0.04 1.46 1.13 1xovA1 LYS 84 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1xovA1 LYS 84 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1xovA1 LYS 84 HE2 0.00 0.06 0.08 -0.04 2.99 3.09 1xovA1 LYS 84 HE3 0.02 -0.06 0.04 -0.04 2.99 2.95 1xovA1 GLY 85 H -0.51 -0.02 -0.57 -0.55 8.43 6.79 1xovA1 GLY 85 HA2 -0.33 0.19 0.60 -0.51 4.01 3.96 1xovA1 GLY 85 HA3 -0.59 0.05 0.18 -0.51 4.01 3.14 1xovA1 THR 86 H -0.29 0.34 0.04 -0.55 8.28 7.82 1xovA1 THR 86 HA -0.24 -0.04 0.61 -0.75 4.39 3.97 1xovA1 THR 86 HB -0.16 0.03 -0.12 -0.04 4.32 4.03 1xovA1 THR 86 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.09 1xovA1 GLY 87 H 0.21 -0.03 0.12 -0.55 8.43 8.18 1xovA1 GLY 87 HA2 0.08 0.03 0.31 -0.51 4.01 3.92 1xovA1 GLY 87 HA3 0.08 0.34 0.75 -0.51 4.01 4.67 1xovA1 VAL 88 H 0.06 0.53 0.34 -0.55 8.24 8.63 1xovA1 VAL 88 HA 0.06 0.28 0.39 -0.75 4.13 4.11 1xovA1 VAL 88 HB 0.02 -0.05 0.16 -0.04 2.12 2.20 1xovA1 VAL 88 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1xovA1 VAL 88 HG23 0.03 0.10 -0.08 -0.04 0.95 0.96 1xovA1 GLU 89 H 0.03 0.56 0.28 -0.55 8.60 8.92 1xovA1 GLU 89 HA -0.06 0.12 0.45 -0.75 4.29 4.05 1xovA1 GLU 89 HB2 -0.29 0.17 0.02 -0.04 2.09 1.95 1xovA1 GLU 89 HB3 -0.05 -0.00 -0.14 -0.04 1.99 1.75 1xovA1 GLU 89 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.27 1xovA1 GLU 89 HG3 0.04 -0.06 -0.24 -0.04 2.34 2.04 1xovA1 VAL 90 H -0.16 0.55 0.18 -0.55 8.24 8.26 1xovA1 VAL 90 HA 0.09 0.17 1.00 -0.75 4.13 4.64 1xovA1 VAL 90 HB 0.01 0.01 0.07 -0.04 2.12 2.17 1xovA1 VAL 90 HG13 0.11 0.01 -0.20 -0.04 0.97 0.86 1xovA1 VAL 90 HG23 0.03 -0.03 -0.24 -0.04 0.95 0.67 1xovA1 TRP 91 H 0.35 0.67 0.35 -0.55 7.97 8.79 1xovA1 TRP 91 HA 0.06 0.37 1.02 -0.75 4.62 5.31 1xovA1 TRP 91 HB2 0.02 -0.07 0.14 -0.04 3.23 3.28 1xovA1 TRP 91 HB3 -0.01 -0.01 0.01 -0.04 3.23 3.17 1xovA1 TRP 91 HD1 -0.03 0.05 -0.13 -0.04 7.22 7.07 1xovA1 TRP 91 HE1 -0.04 -0.02 -0.15 -0.04 10.20 9.95 1xovA1 TRP 91 HE3 -0.10 0.04 -0.27 -0.04 7.59 7.22 1xovA1 TRP 91 HZ2 -0.01 -0.00 -0.10 -0.04 7.44 7.29 1xovA1 TRP 91 HZ3 -0.08 0.11 -0.17 -0.04 7.13 6.96 1xovA1 TRP 91 HH2 -0.02 0.01 -0.07 -0.04 7.19 7.07 1xovA1 TYR 92 H 0.01 0.61 0.41 -0.55 8.29 8.76 1xovA1 TYR 92 HA 0.18 0.21 0.76 -0.75 4.56 4.96 1xovA1 TYR 92 HB2 0.11 -0.00 0.07 -0.04 3.06 3.19 1xovA1 TYR 92 HB3 0.09 0.06 -0.22 -0.04 2.98 2.87 1xovA1 TYR 92 HD2 0.04 0.09 -0.16 -0.04 7.15 7.07 1xovA1 TYR 92 HE2 -0.02 -0.06 -0.27 -0.04 6.85 6.46 1xovA1 TYR 93 H 0.33 0.25 0.22 -0.55 8.29 8.53 1xovA1 TYR 93 HA -0.02 0.26 0.68 -0.75 4.56 4.72 1xovA1 TYR 93 HB2 0.02 0.08 0.14 -0.04 3.06 3.26 1xovA1 TYR 93 HB3 0.06 -0.07 0.17 -0.04 2.98 3.11 1xovA1 TYR 93 HD2 0.00 -0.11 -0.25 -0.04 7.15 6.76 1xovA1 TYR 93 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 1xovA1 ALA 94 H -0.54 0.38 0.20 -0.55 8.40 7.89 1xovA1 ALA 94 HA -0.17 -0.04 0.37 -0.75 4.34 3.74 1xovA1 ALA 94 HB3 -0.23 0.00 -0.05 -0.04 1.41 1.09 1xovA1 GLY 95 H 0.16 0.10 0.14 -0.55 8.43 8.29 1xovA1 GLY 95 HA2 0.10 0.00 0.35 -0.51 4.01 3.95 1xovA1 GLY 95 HA3 0.11 0.20 0.71 -0.51 4.01 4.52 1xovA1 ASP 96 H 0.29 0.57 -0.22 -0.55 8.40 8.48 1xovA1 ASP 96 HA 0.12 0.12 0.76 -0.75 4.63 4.88 1xovA1 ASP 96 HB2 0.22 0.13 0.12 -0.04 2.71 3.14 1xovA1 ASP 96 HB3 0.34 0.11 0.28 -0.04 2.70 3.39 1xovA1 GLU 97 H 0.06 0.33 0.16 -0.55 8.60 8.60 1xovA1 GLU 97 HA -0.00 0.04 0.27 -0.75 4.29 3.84 1xovA1 GLU 97 HB2 0.03 0.08 0.11 -0.04 2.09 2.26 1xovA1 GLU 97 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1xovA1 GLU 97 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1xovA1 GLU 97 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.17 1xovA1 LYS 98 H 0.02 0.11 -0.08 -0.55 8.42 7.91 1xovA1 LYS 98 HA -0.01 0.13 0.41 -0.75 4.32 4.10 1xovA1 LYS 98 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1xovA1 LYS 98 HB3 0.03 -0.05 0.11 -0.04 1.79 1.84 1xovA1 LYS 98 HG2 0.03 0.00 -0.19 -0.04 1.46 1.26 1xovA1 LYS 98 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1xovA1 LYS 98 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1xovA1 LYS 98 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 1xovA1 LYS 98 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1xovA1 LYS 98 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 1xovA1 GLY 99 H 0.04 0.05 -0.21 -0.55 8.43 7.77 1xovA1 GLY 99 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 1xovA1 GLY 99 HA3 0.10 0.05 0.32 -0.51 4.01 3.97 1xovA1 ARG 100 H -0.22 0.51 -0.17 -0.55 8.46 8.02 1xovA1 ARG 100 HA -1.43 -0.03 0.33 -0.75 4.34 2.45 1xovA1 ARG 100 HB2 -0.58 -0.01 0.02 -0.04 1.90 1.29 1xovA1 ARG 100 HB3 -0.24 0.12 0.11 -0.04 1.80 1.74 1xovA1 ARG 100 HG2 -0.26 0.01 -0.25 -0.04 1.67 1.13 1xovA1 ARG 100 HG3 -0.47 -0.06 -0.05 -0.04 1.67 1.05 1xovA1 ARG 100 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.10 1xovA1 ARG 100 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.07 1xovA1 LYS 101 H -0.14 0.52 -0.18 -0.55 8.42 8.07 1xovA1 LYS 101 HA -0.10 -0.01 0.38 -0.75 4.32 3.83 1xovA1 LYS 101 HB2 -0.05 0.15 0.17 -0.04 1.87 2.10 1xovA1 LYS 101 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 1xovA1 LYS 101 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 1xovA1 LYS 101 HG3 -0.07 0.13 0.12 -0.04 1.46 1.61 1xovA1 LYS 101 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1xovA1 LYS 101 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 1xovA1 LYS 101 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xovA1 LYS 101 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1xovA1 LEU 102 H -0.06 0.40 -0.20 -0.55 8.37 7.97 1xovA1 LEU 102 HA -0.02 0.17 0.44 -0.75 4.35 4.18 1xovA1 LEU 102 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1xovA1 LEU 102 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 1xovA1 LEU 102 HG 0.01 0.06 0.06 -0.04 1.64 1.72 1xovA1 LEU 102 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.81 1xovA1 LEU 102 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 1xovA1 ALA 103 H -0.10 0.57 -0.20 -0.55 8.40 8.12 1xovA1 ALA 103 HA 0.02 -0.04 0.25 -0.75 4.34 3.81 1xovA1 ALA 103 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1xovA1 VAL 104 H -0.11 0.67 -0.12 -0.55 8.24 8.13 1xovA1 VAL 104 HA -0.05 -0.11 0.44 -0.75 4.13 3.66 1xovA1 VAL 104 HB -0.07 0.17 0.16 -0.04 2.12 2.34 1xovA1 VAL 104 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1xovA1 VAL 104 HG23 -0.09 0.03 0.04 -0.04 0.95 0.89 1xovA1 GLU 105 H -0.04 0.51 -0.19 -0.55 8.60 8.33 1xovA1 GLU 105 HA -0.02 0.00 0.40 -0.75 4.29 3.91 1xovA1 GLU 105 HB2 -0.02 0.18 0.19 -0.04 2.09 2.40 1xovA1 GLU 105 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1xovA1 GLU 105 HG2 -0.03 0.18 0.12 -0.04 2.34 2.57 1xovA1 GLU 105 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1xovA1 ILE 106 H -0.02 0.69 -0.08 -0.55 8.25 8.30 1xovA1 ILE 106 HA -0.01 0.06 0.39 -0.75 4.18 3.87 1xovA1 ILE 106 HB 0.01 0.03 0.04 -0.04 1.89 1.93 1xovA1 ILE 106 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1xovA1 ILE 106 HG13 -0.01 0.17 -0.07 -0.04 1.21 1.26 1xovA1 ILE 106 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 1xovA1 ILE 106 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63 1xovA1 SER 107 H -0.01 0.63 -0.20 -0.55 8.46 8.34 1xovA1 SER 107 HA 0.00 -0.02 0.21 -0.75 4.49 3.93 1xovA1 SER 107 HB2 -0.02 0.09 -0.06 -0.04 3.95 3.92 1xovA1 SER 107 HB3 -0.03 0.07 0.01 -0.04 3.93 3.94 1xovA1 ALA 108 H -0.02 0.54 -0.21 -0.55 8.40 8.17 1xovA1 ALA 108 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 1xovA1 ALA 108 HB3 -0.02 0.03 0.11 -0.04 1.41 1.50 1xovA1 LYS 109 H -0.01 0.56 -0.19 -0.55 8.42 8.22 1xovA1 LYS 109 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1xovA1 LYS 109 HB2 -0.01 0.11 0.16 -0.04 1.87 2.08 1xovA1 LYS 109 HB3 -0.01 -0.12 0.01 -0.04 1.79 1.63 1xovA1 LYS 109 HG2 -0.01 0.02 0.05 -0.04 1.46 1.47 1xovA1 LYS 109 HG3 -0.01 0.01 -0.06 -0.04 1.46 1.35 1xovA1 LYS 109 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1xovA1 LYS 109 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1xovA1 LYS 109 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 1xovA1 LYS 109 HE3 -0.01 0.02 -0.23 -0.04 2.99 2.73 1xovA1 MET 110 H -0.00 0.65 -0.10 -0.55 8.47 8.46 1xovA1 MET 110 HA 0.00 0.01 0.53 -0.75 4.52 4.31 1xovA1 MET 110 HB2 0.01 0.09 0.09 -0.04 2.15 2.29 1xovA1 MET 110 HB3 0.01 -0.04 -0.02 -0.04 2.03 1.94 1xovA1 MET 110 HG2 0.01 -0.05 -0.01 -0.04 2.63 2.54 1xovA1 MET 110 HG3 0.01 0.20 -0.03 -0.04 2.56 2.70 1xovA1 MET 110 HE3 0.03 0.01 -0.19 -0.04 2.10 1.90 1xovA1 ALA 111 H 0.00 0.60 -0.14 -0.55 8.40 8.31 1xovA1 ALA 111 HA 0.01 -0.07 0.40 -0.75 4.34 3.92 1xovA1 ALA 111 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 1xovA1 LYS 112 H -0.00 0.52 -0.18 -0.55 8.42 8.20 1xovA1 LYS 112 HA -0.01 0.01 0.49 -0.75 4.32 4.06 1xovA1 LYS 112 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 1xovA1 LYS 112 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 1xovA1 LYS 112 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.30 1xovA1 LYS 112 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1xovA1 LYS 112 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xovA1 LYS 112 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1xovA1 LYS 112 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1xovA1 LYS 112 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1xovA1 ALA 113 H -0.01 0.50 -0.13 -0.55 8.40 8.21 1xovA1 ALA 113 HA -0.01 0.02 0.41 -0.75 4.34 4.00 1xovA1 ALA 113 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1xovA1 LEU 114 H -0.01 0.51 -0.18 -0.55 8.37 8.15 1xovA1 LEU 114 HA -0.03 0.07 0.35 -0.75 4.35 3.99 1xovA1 LEU 114 HB2 -0.00 0.11 0.11 -0.04 1.64 1.82 1xovA1 LEU 114 HB3 -0.01 -0.12 -0.06 -0.04 1.64 1.41 1xovA1 LEU 114 HG -0.01 0.00 -0.06 -0.04 1.64 1.53 1xovA1 LEU 114 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 1xovA1 LEU 114 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 1xovA1 GLY 115 H -0.01 0.36 -0.32 -0.55 8.43 7.91 1xovA1 GLY 115 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1xovA1 GLY 115 HA3 -0.01 0.03 0.54 -0.51 4.01 4.06 1xovA1 LEU 116 H -0.00 0.34 0.05 -0.55 8.37 8.21 1xovA1 LEU 116 HA -0.00 0.16 0.79 -0.75 4.35 4.54 1xovA1 LEU 116 HB2 0.02 0.01 -0.01 -0.04 1.64 1.61 1xovA1 LEU 116 HB3 0.02 -0.09 0.03 -0.04 1.64 1.57 1xovA1 LEU 116 HG -0.00 0.16 -0.45 -0.04 1.64 1.31 1xovA1 LEU 116 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 1xovA1 LEU 116 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 1xovA1 PRO 117 HA -0.00 0.09 0.50 -0.51 4.44 4.53 1xovA1 PRO 117 HB2 0.01 0.06 -0.08 -0.04 2.28 2.23 1xovA1 PRO 117 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 1xovA1 PRO 117 HG2 -0.02 0.01 -0.02 -0.04 2.03 1.97 1xovA1 PRO 117 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 1xovA1 PRO 117 HD2 0.00 -0.04 -0.01 -0.04 3.68 3.59 1xovA1 PRO 117 HD3 -0.01 0.19 0.13 -0.04 3.65 3.92 1xovA1 ASN 118 H -0.00 0.18 0.16 -0.55 8.53 8.33 1xovA1 ASN 118 HA 0.01 0.10 0.96 -0.75 4.76 5.08 1xovA1 ASN 118 HB2 -0.01 0.07 0.09 -0.04 2.88 3.00 1xovA1 ASN 118 HB3 -0.01 0.01 0.18 -0.04 2.79 2.93 1xovA1 ASN 118 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1xovA1 ASN 118 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 1xovA1 ARG 119 H 0.02 0.53 0.24 -0.55 8.46 8.70 1xovA1 ARG 119 HA -0.00 0.08 0.63 -0.75 4.34 4.29 1xovA1 ARG 119 HB2 0.04 0.16 -0.15 -0.04 1.90 1.90 1xovA1 ARG 119 HB3 0.01 -0.06 -0.03 -0.04 1.80 1.68 1xovA1 ARG 119 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.57 1xovA1 ARG 119 HG3 0.06 0.01 -0.16 -0.04 1.67 1.54 1xovA1 ARG 119 HD2 0.19 -0.02 -0.34 -0.04 3.22 3.01 1xovA1 ARG 119 HD3 0.27 0.04 -0.64 -0.04 3.22 2.84 1xovA1 GLY 120 H -0.03 0.10 -0.07 -0.55 8.43 7.88 1xovA1 GLY 120 HA2 -0.05 -0.01 0.22 -0.51 4.01 3.66 1xovA1 GLY 120 HA3 -0.06 0.19 0.35 -0.51 4.01 3.98 1xovA1 ALA 121 H -0.06 0.11 0.13 -0.55 8.40 8.04 1xovA1 ALA 121 HA -0.08 0.21 0.75 -0.75 4.34 4.47 1xovA1 ALA 121 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.29 1xovA1 LYS 122 H -0.20 0.61 0.38 -0.55 8.42 8.66 1xovA1 LYS 122 HA -0.26 0.12 0.87 -0.75 4.32 4.30 1xovA1 LYS 122 HB2 -2.03 -0.07 -0.01 -0.04 1.87 -0.29 1xovA1 LYS 122 HB3 -1.34 0.01 -0.05 -0.04 1.79 0.37 1xovA1 LYS 122 HG2 -0.39 0.11 -0.21 -0.04 1.46 0.92 1xovA1 LYS 122 HG3 -0.54 0.11 -0.59 -0.04 1.46 0.40 1xovA1 LYS 122 HD2 -0.86 -0.09 -0.16 -0.04 1.69 0.53 1xovA1 LYS 122 HD3 -0.62 -0.04 -0.10 -0.04 1.68 0.88 1xovA1 LYS 122 HE2 -0.15 0.05 -0.08 -0.04 2.99 2.78 1xovA1 LYS 122 HE3 -0.17 0.09 -0.19 -0.04 2.99 2.68 1xovA1 ALA 123 H -0.20 0.18 0.16 -0.55 8.40 7.99 1xovA1 ALA 123 HA -0.99 0.24 0.63 -0.75 4.34 3.47 1xovA1 ALA 123 HB3 -0.26 -0.01 0.06 -0.04 1.41 1.15 1xovA1 THR 124 H -0.25 0.56 0.47 -0.55 8.28 8.52 1xovA1 THR 124 HA -0.05 0.13 0.49 -0.75 4.39 4.21 1xovA1 THR 124 HB 0.35 0.23 -0.14 -0.04 4.32 4.72 1xovA1 THR 124 HG23 0.03 0.02 -0.11 -0.04 1.22 1.11 1xovA1 LYS 125 H -0.13 0.23 0.12 -0.55 8.42 8.08 1xovA1 LYS 125 HA -0.34 0.23 0.81 -0.75 4.32 4.27 1xovA1 LYS 125 HB2 -0.12 0.01 0.07 -0.04 1.87 1.79 1xovA1 LYS 125 HB3 -0.09 0.08 0.20 -0.04 1.79 1.94 1xovA1 LYS 125 HG2 -0.93 0.09 0.03 -0.04 1.46 0.61 1xovA1 LYS 125 HG3 -0.32 -0.12 -0.14 -0.04 1.46 0.84 1xovA1 LYS 125 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.54 1xovA1 LYS 125 HD3 -0.04 0.04 0.03 -0.04 1.68 1.67 1xovA1 LYS 125 HE2 -0.12 0.16 0.01 -0.04 2.99 3.00 1xovA1 LYS 125 HE3 -0.11 -0.07 -0.06 -0.04 2.99 2.72 1xovA1 ASP 126 H -0.09 0.03 -0.04 -0.55 8.40 7.75 1xovA1 ASP 126 HA -0.04 0.31 0.84 -0.75 4.63 4.98 1xovA1 ASP 126 HB2 -0.13 -0.01 0.02 -0.04 2.71 2.55 1xovA1 ASP 126 HB3 -0.08 0.04 0.12 -0.04 2.70 2.74 1xovA1 LEU 127 H -0.05 0.11 -0.21 -0.55 8.37 7.68 1xovA1 LEU 127 HA -0.09 0.21 0.81 -0.75 4.35 4.53 1xovA1 LEU 127 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1xovA1 LEU 127 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.41 1xovA1 LEU 127 HG -0.33 -0.04 -0.16 -0.04 1.64 1.07 1xovA1 LEU 127 HD13 -0.42 0.02 -0.10 -0.04 0.93 0.40 1xovA1 LEU 127 HD23 -0.30 0.05 -0.10 -0.04 0.89 0.50 1xovA1 ARG 128 H -0.01 0.20 0.11 -0.55 8.46 8.21 1xovA1 ARG 128 HA 0.01 0.15 0.22 -0.75 4.34 3.96 1xovA1 ARG 128 HB2 0.01 0.07 0.06 -0.04 1.90 2.00 1xovA1 ARG 128 HB3 0.03 -0.08 0.10 -0.04 1.80 1.81 1xovA1 ARG 128 HG2 0.05 -0.03 -0.17 -0.04 1.67 1.48 1xovA1 ARG 128 HG3 0.02 0.03 -0.21 -0.04 1.67 1.47 1xovA1 ARG 128 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 1xovA1 ARG 128 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 1xovA1 PHE 129 H 0.14 0.03 -0.20 -0.55 8.34 7.75 1xovA1 PHE 129 HA -0.03 0.11 0.31 -0.75 4.62 4.25 1xovA1 PHE 129 HB2 -0.01 -0.02 0.00 -0.04 3.15 3.09 1xovA1 PHE 129 HB3 -0.04 -0.08 -0.04 -0.04 3.06 2.86 1xovA1 PHE 129 HD2 -0.02 -0.05 -0.21 -0.04 7.28 6.97 1xovA1 PHE 129 HE2 -0.42 0.09 -0.24 -0.04 7.38 6.77 1xovA1 PHE 129 HZ -0.17 0.03 -0.40 -0.04 7.32 6.74 1xovA1 LEU 130 H 0.07 0.00 -0.32 -0.55 8.37 7.57 1xovA1 LEU 130 HA -0.27 0.14 0.38 -0.75 4.35 3.84 1xovA1 LEU 130 HB2 0.11 -0.01 -0.04 -0.04 1.64 1.65 1xovA1 LEU 130 HB3 0.18 0.03 -0.05 -0.04 1.64 1.75 1xovA1 LEU 130 HG 0.22 -0.14 -0.15 -0.04 1.64 1.53 1xovA1 LEU 130 HD13 0.18 -0.05 -0.37 -0.04 0.93 0.66 1xovA1 LEU 130 HD23 0.20 0.03 -0.28 -0.04 0.89 0.81 1xovA1 ASN 131 H 0.00 0.33 -0.24 -0.55 8.53 8.07 1xovA1 ASN 131 HA -0.00 0.07 0.40 -0.75 4.76 4.47 1xovA1 ASN 131 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.79 1xovA1 ASN 131 HB3 0.02 0.00 -0.08 -0.04 2.79 2.69 1xovA1 ASN 131 HD21 0.03 0.12 -0.43 -0.04 7.03 6.71 1xovA1 ASN 131 HD22 0.03 -0.05 -0.27 -0.04 7.74 7.41 1xovA1 SER 132 H -0.12 0.33 -0.22 -0.55 8.46 7.89 1xovA1 SER 132 HA -0.10 0.14 0.54 -0.75 4.49 4.32 1xovA1 SER 132 HB2 -0.06 0.17 0.04 -0.04 3.95 4.06 1xovA1 SER 132 HB3 -0.05 -0.07 -0.05 -0.04 3.93 3.72 1xovA1 THR 133 H -0.31 0.25 -0.14 -0.55 8.28 7.53 1xovA1 THR 133 HA -0.26 -0.00 0.58 -0.75 4.39 3.94 1xovA1 THR 133 HB -0.59 0.09 0.09 -0.04 4.32 3.87 1xovA1 THR 133 HG23 -0.65 -0.03 -0.19 -0.04 1.22 0.31 1xovA1 LYS 134 H -0.21 0.09 0.09 -0.55 8.42 7.84 1xovA1 LYS 134 HA -0.14 0.10 0.32 -0.75 4.32 3.84 1xovA1 LYS 134 HB2 -0.12 -0.03 0.14 -0.04 1.87 1.82 1xovA1 LYS 134 HB3 -0.08 -0.01 -0.04 -0.04 1.79 1.61 1xovA1 LYS 134 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.37 1xovA1 LYS 134 HG3 -0.09 -0.00 0.03 -0.04 1.46 1.36 1xovA1 LYS 134 HD2 -0.10 0.07 -0.04 -0.04 1.69 1.58 1xovA1 LYS 134 HD3 -0.11 -0.01 0.09 -0.04 1.68 1.61 1xovA1 LYS 134 HE2 -0.06 0.01 0.03 -0.04 2.99 2.93 1xovA1 LYS 134 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 1xovA1 GLY 135 H -0.27 -0.01 -0.21 -0.55 8.43 7.40 1xovA1 GLY 135 HA2 0.00 0.10 0.40 -0.51 4.01 4.00 1xovA1 GLY 135 HA3 0.14 0.05 0.26 -0.51 4.01 3.96 1xovA1 THR 136 H 0.09 0.19 0.16 -0.55 8.28 8.17 1xovA1 THR 136 HA 0.04 0.02 0.54 -0.75 4.39 4.24 1xovA1 THR 136 HB 0.09 0.22 0.28 -0.04 4.32 4.86 1xovA1 THR 136 HG23 0.08 -0.04 -0.13 -0.04 1.22 1.10 1xovA1 ALA 137 H 0.08 0.13 0.30 -0.55 8.40 8.36 1xovA1 ALA 137 HA 0.20 0.36 1.10 -0.75 4.34 5.24 1xovA1 ALA 137 HB3 -0.17 0.00 -0.11 -0.04 1.41 1.09 1xovA1 VAL 138 H 0.29 0.67 0.44 -0.55 8.24 9.10 1xovA1 VAL 138 HA 0.27 0.24 0.86 -0.75 4.13 4.75 1xovA1 VAL 138 HB 0.18 -0.03 0.00 -0.04 2.12 2.24 1xovA1 VAL 138 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.93 1xovA1 VAL 138 HG23 0.15 0.01 -0.09 -0.04 0.95 0.97 1xovA1 LEU 139 H 0.28 0.67 0.28 -0.55 8.37 9.06 1xovA1 LEU 139 HA 0.12 0.19 1.06 -0.75 4.35 4.97 1xovA1 LEU 139 HB2 0.26 -0.03 -0.13 -0.04 1.64 1.70 1xovA1 LEU 139 HB3 0.23 -0.06 0.13 -0.04 1.64 1.90 1xovA1 LEU 139 HG -0.04 0.12 -0.05 -0.04 1.64 1.64 1xovA1 LEU 139 HD13 -0.29 -0.03 -0.10 -0.04 0.93 0.47 1xovA1 LEU 139 HD23 -0.17 -0.01 -0.35 -0.04 0.89 0.32 1xovA1 LEU 140 H 0.12 0.60 0.34 -0.55 8.37 8.88 1xovA1 LEU 140 HA 0.12 0.14 0.96 -0.75 4.35 4.82 1xovA1 LEU 140 HB2 0.09 -0.04 0.33 -0.04 1.64 1.98 1xovA1 LEU 140 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 1xovA1 LEU 140 HG 0.06 0.04 -0.05 -0.04 1.64 1.65 1xovA1 LEU 140 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 1xovA1 LEU 140 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 1xovA1 GLU 141 H 0.12 0.72 0.29 -0.55 8.60 9.19 1xovA1 GLU 141 HA 0.08 0.09 0.62 -0.75 4.29 4.33 1xovA1 GLU 141 HB2 0.11 0.07 0.13 -0.04 2.09 2.36 1xovA1 GLU 141 HB3 -0.03 -0.09 -0.09 -0.04 1.99 1.73 1xovA1 GLU 141 HG2 0.21 0.01 -0.36 -0.04 2.34 2.16 1xovA1 GLU 141 HG3 0.29 0.00 -0.15 -0.04 2.34 2.45 1xovA1 VAL 142 H 0.05 0.68 0.17 -0.55 8.24 8.58 1xovA1 VAL 142 HA 0.04 0.05 0.12 -0.75 4.13 3.58 1xovA1 VAL 142 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 1xovA1 VAL 142 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 1xovA1 VAL 142 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 1xovA1 CYS 143 H -0.00 0.19 0.09 -0.55 8.50 8.22 1xovA1 CYS 143 HA 0.11 0.33 0.20 -0.75 4.58 4.46 1xovA1 CYS 143 HB2 0.09 -0.15 0.18 -0.04 2.97 3.04 1xovA1 CYS 143 HB3 0.04 0.29 0.04 -0.04 2.97 3.30 1xovA1 PHE 144 H 0.34 0.12 0.12 -0.55 8.34 8.36 1xovA1 PHE 144 HA 0.03 0.13 0.68 -0.75 4.62 4.71 1xovA1 PHE 144 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 1xovA1 PHE 144 HB3 0.01 -0.24 -0.09 -0.04 3.06 2.70 1xovA1 PHE 144 HD2 0.02 -0.16 -0.25 -0.04 7.28 6.86 1xovA1 PHE 144 HE2 0.04 0.16 -0.51 -0.04 7.38 7.02 1xovA1 PHE 144 HZ 0.06 0.11 -0.24 -0.04 7.32 7.21 1xovA1 VAL 145 H 0.07 0.71 0.27 -0.55 8.24 8.73 1xovA1 VAL 145 HA 0.04 0.18 0.53 -0.75 4.13 4.13 1xovA1 VAL 145 HB 0.02 0.09 0.01 -0.04 2.12 2.20 1xovA1 VAL 145 HG13 0.00 0.03 -0.20 -0.04 0.97 0.76 1xovA1 VAL 145 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 1xovA1 ASP 146 H 0.17 0.07 -0.23 -0.55 8.40 7.86 1xovA1 ASP 146 HA 0.05 0.13 0.83 -0.75 4.63 4.88 1xovA1 ASP 146 HB2 0.05 0.13 0.22 -0.04 2.71 3.07 1xovA1 ASP 146 HB3 0.06 0.05 -0.02 -0.04 2.70 2.75 1xovA1 ARG 147 H 0.06 0.32 -0.24 -0.55 8.46 8.04 1xovA1 ARG 147 HA -0.01 0.21 0.84 -0.75 4.34 4.63 1xovA1 ARG 147 HB2 -0.07 0.18 -0.15 -0.04 1.90 1.82 1xovA1 ARG 147 HB3 0.05 -0.09 0.07 -0.04 1.80 1.78 1xovA1 ARG 147 HG2 -0.10 0.12 0.03 -0.04 1.67 1.69 1xovA1 ARG 147 HG3 -0.03 -0.34 -0.03 -0.04 1.67 1.24 1xovA1 ARG 147 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 1xovA1 ARG 147 HD3 -0.04 -0.02 0.20 -0.04 3.22 3.31 1xovA1 LYS 148 H -0.01 0.27 0.14 -0.55 8.42 8.26 1xovA1 LYS 148 HA -0.00 0.10 0.51 -0.75 4.32 4.18 1xovA1 LYS 148 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1xovA1 LYS 148 HB3 -0.00 0.08 -0.06 -0.04 1.79 1.77 1xovA1 LYS 148 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1xovA1 LYS 148 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 1xovA1 LYS 148 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1xovA1 LYS 148 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1xovA1 LYS 148 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1xovA1 LYS 148 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xovA1 GLU 149 H -0.02 0.10 -0.08 -0.55 8.60 8.05 1xovA1 GLU 149 HA -0.01 0.15 0.45 -0.75 4.29 4.12 1xovA1 GLU 149 HB2 -0.02 -0.13 0.08 -0.04 2.09 1.97 1xovA1 GLU 149 HB3 -0.01 0.13 -0.03 -0.04 1.99 2.04 1xovA1 GLU 149 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 1xovA1 GLU 149 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 1xovA1 ASP 150 H -0.00 0.01 -0.29 -0.55 8.40 7.57 1xovA1 ASP 150 HA -0.00 0.13 0.34 -0.75 4.63 4.35 1xovA1 ASP 150 HB2 0.06 0.14 0.15 -0.04 2.71 3.02 1xovA1 ASP 150 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 1xovA1 ALA 151 H -0.03 0.37 -0.12 -0.55 8.40 8.08 1xovA1 ALA 151 HA -0.22 0.01 0.51 -0.75 4.34 3.89 1xovA1 ALA 151 HB3 -0.06 -0.00 0.03 -0.04 1.41 1.34 1xovA1 ASN 152 H -0.04 0.65 -0.08 -0.55 8.53 8.52 1xovA1 ASN 152 HA 0.00 0.01 0.42 -0.75 4.76 4.44 1xovA1 ASN 152 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 1xovA1 ASN 152 HB3 -0.02 0.12 0.13 -0.04 2.79 2.98 1xovA1 ASN 152 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1xovA1 ASN 152 HD22 -0.01 0.08 -0.20 -0.04 7.74 7.56 1xovA1 ALA 153 H -0.05 0.38 -0.26 -0.55 8.40 7.92 1xovA1 ALA 153 HA -0.04 0.08 0.38 -0.75 4.34 4.01 1xovA1 ALA 153 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1xovA1 ILE 154 H -0.12 0.49 -0.05 -0.55 8.25 8.01 1xovA1 ILE 154 HA -0.15 0.07 0.34 -0.75 4.18 3.68 1xovA1 ILE 154 HB -0.08 0.00 0.05 -0.04 1.89 1.82 1xovA1 ILE 154 HG12 -0.10 -0.02 -0.00 -0.04 1.49 1.32 1xovA1 ILE 154 HG13 -0.11 0.03 -0.00 -0.04 1.21 1.09 1xovA1 ILE 154 HG23 -0.27 0.01 -0.07 -0.04 0.93 0.56 1xovA1 ILE 154 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.80 1xovA1 HIS 155 H -0.09 0.33 -0.53 -0.55 8.41 7.57 1xovA1 HIS 155 HA -0.12 0.06 0.78 -0.75 4.63 4.60 1xovA1 HIS 155 HB2 -0.02 0.15 0.07 -0.04 3.26 3.43 1xovA1 HIS 155 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.20 1xovA1 HIS 155 HD2 0.04 0.10 -0.23 -0.04 6.97 6.83 1xovA1 HIS 155 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 1xovA1 LYS 156 H -0.04 0.37 -0.28 -0.55 8.42 7.92 1xovA1 LYS 156 HA -0.00 0.02 0.63 -0.75 4.32 4.21 1xovA1 LYS 156 HB2 -0.05 0.04 0.04 -0.04 1.87 1.86 1xovA1 LYS 156 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.75 1xovA1 LYS 156 HG2 -0.01 0.05 0.09 -0.04 1.46 1.55 1xovA1 LYS 156 HG3 -0.03 0.18 0.25 -0.04 1.46 1.81 1xovA1 LYS 156 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 1xovA1 LYS 156 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.54 1xovA1 LYS 156 HE2 -0.02 0.09 0.05 -0.04 2.99 3.06 1xovA1 LYS 156 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1xovA1 SER 157 H -0.01 0.11 0.16 -0.55 8.46 8.17 1xovA1 SER 157 HA -0.01 0.02 0.30 -0.75 4.49 4.04 1xovA1 SER 157 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1xovA1 SER 157 HB3 -0.01 0.02 0.13 -0.04 3.93 4.04 1xovA1 GLY 158 H 0.00 0.11 0.20 -0.55 8.43 8.20 1xovA1 GLY 158 HA2 0.02 -0.06 0.36 -0.51 4.01 3.83 1xovA1 GLY 158 HA3 -0.00 0.13 0.40 -0.51 4.01 4.03 1xovA1 MET 159 H -0.11 0.55 -0.26 -0.55 8.47 8.10 1xovA1 MET 159 HA -0.07 0.09 0.29 -0.75 4.52 4.08 1xovA1 MET 159 HB2 -0.13 0.11 -0.02 -0.04 2.15 2.07 1xovA1 MET 159 HB3 -0.34 0.14 0.04 -0.04 2.03 1.84 1xovA1 MET 159 HG2 -0.13 0.10 -0.05 -0.04 2.63 2.51 1xovA1 MET 159 HG3 -0.14 -0.16 -0.16 -0.04 2.56 2.05 1xovA1 MET 159 HE3 -0.05 0.09 0.03 -0.04 2.10 2.13 1xovA1 TYR 160 H -0.21 0.13 -0.09 -0.55 8.29 7.58 1xovA1 TYR 160 HA 0.01 0.08 0.46 -0.75 4.56 4.36 1xovA1 TYR 160 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 1xovA1 TYR 160 HB3 0.01 0.06 -0.06 -0.04 2.98 2.94 1xovA1 TYR 160 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.06 1xovA1 TYR 160 HE2 0.04 -0.03 0.00 -0.04 6.85 6.83 1xovA1 ASP 161 H 0.10 0.08 -0.28 -0.55 8.40 7.75 1xovA1 ASP 161 HA 0.05 0.05 0.49 -0.75 4.63 4.46 1xovA1 ASP 161 HB2 0.03 0.18 0.14 -0.04 2.71 3.03 1xovA1 ASP 161 HB3 0.02 0.03 -0.07 -0.04 2.70 2.64 1xovA1 LYS 162 H 0.01 0.50 -0.10 -0.55 8.42 8.28 1xovA1 LYS 162 HA 0.00 0.01 0.44 -0.75 4.32 4.01 1xovA1 LYS 162 HB2 -0.02 0.11 0.13 -0.04 1.87 2.04 1xovA1 LYS 162 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.74 1xovA1 LYS 162 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.38 1xovA1 LYS 162 HG3 -0.01 0.11 0.05 -0.04 1.46 1.58 1xovA1 LYS 162 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 1xovA1 LYS 162 HD3 -0.02 0.03 -0.11 -0.04 1.68 1.53 1xovA1 LYS 162 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1xovA1 LYS 162 HE3 -0.01 -0.12 0.04 -0.04 2.99 2.86 1xovA1 LEU 163 H 0.02 0.53 -0.24 -0.55 8.37 8.14 1xovA1 LEU 163 HA 0.01 0.04 0.56 -0.75 4.35 4.20 1xovA1 LEU 163 HB2 0.07 0.10 0.16 -0.04 1.64 1.94 1xovA1 LEU 163 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.53 1xovA1 LEU 163 HG -0.01 0.11 -0.03 -0.04 1.64 1.67 1xovA1 LEU 163 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1xovA1 LEU 163 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1xovA1 GLY 164 H 0.04 0.57 -0.13 -0.55 8.43 8.36 1xovA1 GLY 164 HA2 0.01 -0.05 0.35 -0.51 4.01 3.82 1xovA1 GLY 164 HA3 0.01 0.10 0.02 -0.51 4.01 3.63 1xovA1 ILE 165 H -0.00 0.52 -0.25 -0.55 8.25 7.96 1xovA1 ILE 165 HA -0.02 0.02 0.48 -0.75 4.18 3.91 1xovA1 ILE 165 HB -0.01 0.15 0.16 -0.04 1.89 2.15 1xovA1 ILE 165 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 1xovA1 ILE 165 HG13 -0.02 0.11 0.05 -0.04 1.21 1.32 1xovA1 ILE 165 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1xovA1 ILE 165 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 1xovA1 ALA 166 H -0.01 0.55 -0.11 -0.55 8.40 8.29 1xovA1 ALA 166 HA -0.01 0.00 0.36 -0.75 4.34 3.93 1xovA1 ALA 166 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.29 1xovA1 ILE 167 H -0.01 0.59 -0.22 -0.55 8.25 8.05 1xovA1 ILE 167 HA -0.03 -0.00 0.43 -0.75 4.18 3.83 1xovA1 ILE 167 HB -0.02 0.09 0.11 -0.04 1.89 2.03 1xovA1 ILE 167 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.34 1xovA1 ILE 167 HG13 0.00 0.09 0.03 -0.04 1.21 1.29 1xovA1 ILE 167 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1xovA1 ILE 167 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 1xovA1 ALA 168 H -0.05 0.52 -0.17 -0.55 8.40 8.16 1xovA1 ALA 168 HA -0.16 0.00 0.34 -0.75 4.34 3.77 1xovA1 ALA 168 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1xovA1 GLU 169 H -0.03 0.72 -0.09 -0.55 8.60 8.65 1xovA1 GLU 169 HA -0.02 0.12 0.42 -0.75 4.29 4.05 1xovA1 GLU 169 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 1xovA1 GLU 169 HB3 -0.02 -0.06 -0.14 -0.04 1.99 1.73 1xovA1 GLU 169 HG2 -0.01 0.20 0.05 -0.04 2.34 2.53 1xovA1 GLU 169 HG3 -0.02 0.12 0.07 -0.04 2.34 2.46 1xovA1 GLY 170 H -0.03 0.59 -0.23 -0.55 8.43 8.21 1xovA1 GLY 170 HA2 -0.02 0.00 0.36 -0.51 4.01 3.84 1xovA1 GLY 170 HA3 -0.02 -0.01 0.18 -0.51 4.01 3.65 1xovA1 LEU 171 H -0.08 0.56 -0.22 -0.55 8.37 8.08 1xovA1 LEU 171 HA -0.03 0.01 0.49 -0.75 4.35 4.06 1xovA1 LEU 171 HB2 -0.28 0.12 0.11 -0.04 1.64 1.55 1xovA1 LEU 171 HB3 -0.29 -0.05 -0.09 -0.04 1.64 1.16 1xovA1 LEU 171 HG -0.10 -0.01 -0.04 -0.04 1.64 1.45 1xovA1 LEU 171 HD13 -0.45 -0.02 -0.15 -0.04 0.93 0.26 1xovA1 LEU 171 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1xovA1 THR 172 H -0.06 0.44 -0.12 -0.55 8.28 7.99 1xovA1 THR 172 HA 0.03 0.15 0.57 -0.75 4.39 4.38 1xovA1 THR 172 HB 0.07 -0.01 0.02 -0.04 4.32 4.37 1xovA1 THR 172 HG23 -0.17 0.02 -0.04 -0.04 1.22 1.00 1xovA1 GLY 173 H -0.01 0.52 -0.11 -0.55 8.43 8.28 1xovA1 GLY 173 HA2 -0.00 0.03 0.27 -0.51 4.01 3.79 1xovA1 GLY 173 HA3 0.01 0.03 0.46 -0.51 4.01 4.00 1xovA1 LYS 174 H 0.01 0.13 -0.22 -0.55 8.42 7.79 1xovA1 LYS 174 HA 0.00 0.13 0.88 -0.75 4.32 4.58 1xovA1 LYS 174 HB2 0.03 0.07 -0.19 -0.04 1.87 1.73 1xovA1 LYS 174 HB3 0.05 -0.03 -0.10 -0.04 1.79 1.67 1xovA1 LYS 174 HG2 0.00 0.10 -0.37 -0.04 1.46 1.15 1xovA1 LYS 174 HG3 -0.00 -0.09 -0.01 -0.04 1.46 1.31 1xovA1 LYS 174 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 1xovA1 LYS 174 HD3 0.02 0.05 -0.08 -0.04 1.68 1.64 1xovA1 LYS 174 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1xovA1 LYS 174 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1xovA1 THR 175 H -0.01 0.13 0.07 -0.55 8.28 7.92 1xovA1 THR 175 HA -0.01 -0.02 0.40 -0.75 4.39 4.00 1xovA1 THR 175 HB -0.02 0.00 0.09 -0.04 4.32 4.35 1xovA1 THR 175 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 1xovA1 VAL 176 H -0.02 0.04 0.11 -0.55 8.24 7.81 1xovA1 VAL 176 HA -0.04 0.17 0.39 -0.75 4.13 3.90 1xovA1 VAL 176 HB -0.04 -0.04 0.00 -0.04 2.12 2.00 1xovA1 VAL 176 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 1xovA1 VAL 176 HG23 -0.05 -0.02 -0.27 -0.04 0.95 0.57 1xovA1 ALA 177 H -0.11 0.18 0.08 -0.55 8.40 8.00 1xovA1 ALA 177 HA -0.13 0.15 0.54 -0.75 4.34 4.14 1xovA1 ALA 177 HB3 -0.45 0.02 0.02 -0.04 1.41 0.96 1xovA1 ALA 178 H -0.10 0.10 -0.21 -0.55 8.40 7.65 1xovA1 ALA 178 HA -1.47 0.13 0.33 -0.75 4.34 2.58 1xovA1 ALA 178 HB3 -0.18 0.01 0.04 -0.04 1.41 1.23 1xovA1 LYS 179 H -0.14 0.49 -0.09 -0.55 8.42 8.13 1xovA1 LYS 179 HA 0.01 0.13 0.85 -0.75 4.32 4.55 1xovA1 LYS 179 HB2 -0.01 0.17 -0.10 -0.04 1.87 1.88 1xovA1 LYS 179 HB3 0.03 -0.06 -0.07 -0.04 1.79 1.66 1xovA1 LYS 179 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1xovA1 LYS 179 HG3 -0.02 0.00 -0.13 -0.04 1.46 1.27 1xovA1 LYS 179 HD2 -0.02 0.17 -0.08 -0.04 1.69 1.72 1xovA1 LYS 179 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1xovA1 LYS 179 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1xovA1 LYS 179 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1xovA1 ASN 180 H 0.06 0.16 0.10 -0.55 8.53 8.30 1xovA1 ASN 180 HA 0.15 0.05 0.12 -0.75 4.76 4.32 1xovA1 ASN 180 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 1xovA1 ASN 180 HB3 0.01 0.06 0.00 -0.04 2.79 2.82 1xovA1 ASN 180 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 1xovA1 ASN 180 HD22 -0.02 0.03 -0.09 -0.04 7.74 7.61 1xovA1 PRO 181 HA -0.04 0.08 0.56 -0.51 4.44 4.53 1xovA1 PRO 181 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 1xovA1 PRO 181 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1xovA1 PRO 181 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 1xovA1 PRO 181 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1xovA1 PRO 181 HD2 0.03 0.00 -0.18 -0.04 3.68 3.48 1xovA1 PRO 181 HD3 0.01 0.06 0.08 -0.04 3.65 3.76 1xovA1 ASN 182 H 0.08 0.45 -0.36 -0.55 8.53 8.16 1xovA1 ASN 182 HA 0.02 0.19 0.79 -0.75 4.76 5.01 1xovA1 ASN 182 HB2 0.18 0.06 0.07 -0.04 2.88 3.15 1xovA1 ASN 182 HB3 0.19 -0.08 0.08 -0.04 2.79 2.94 1xovA1 ASN 182 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 1xovA1 ASN 182 HD22 0.07 -0.02 0.01 -0.04 7.74 7.76 1xovA1 ARG 183 H -0.11 0.40 -0.19 -0.55 8.46 8.00 1xovA1 ARG 183 HA -0.47 0.19 0.79 -0.75 4.34 4.10 1xovA1 ARG 183 HB2 -0.17 -0.08 0.00 -0.04 1.90 1.61 1xovA1 ARG 183 HB3 -0.25 0.05 0.07 -0.04 1.80 1.63 1xovA1 ARG 183 HG2 -0.46 0.02 -0.11 -0.04 1.67 1.08 1xovA1 ARG 183 HG3 -0.92 0.01 -0.06 -0.04 1.67 0.66 1xovA1 ARG 183 HD2 -0.12 -0.05 -0.10 -0.04 3.22 2.92 1xovA1 ARG 183 HD3 -0.18 -0.02 -0.09 -0.04 3.22 2.88 1xovA1 HIS 184 H -0.70 0.70 0.45 -0.55 8.41 8.31 1xovA1 HIS 184 HA -0.46 0.15 0.82 -0.75 4.63 4.39 1xovA1 HIS 184 HB2 -2.15 -0.06 -0.06 -0.04 3.26 0.95 1xovA1 HIS 184 HB3 -0.81 -0.01 -0.02 -0.04 3.20 2.32 1xovA1 HIS 184 HD2 -0.22 0.04 -0.10 -0.04 6.97 6.65 1xovA1 HIS 184 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1xovA1 SER 185 H -0.34 0.26 0.21 -0.55 8.46 8.04 1xovA1 SER 185 HA -0.34 0.22 1.07 -0.75 4.49 4.69 1xovA1 SER 185 HB2 -0.14 -0.03 0.08 -0.04 3.95 3.83 1xovA1 SER 185 HB3 -0.09 0.04 0.01 -0.04 3.93 3.85 1xovA1 GLY 186 H 0.15 0.66 0.28 -0.55 8.43 8.98 1xovA1 GLY 186 HA2 0.13 0.05 0.54 -0.51 4.01 4.21 1xovA1 GLY 186 HA3 0.40 0.02 0.32 -0.51 4.01 4.24 1xovA1 ALA 187 H 0.21 0.56 0.20 -0.55 8.40 8.82 1xovA1 ALA 187 HA 0.07 0.25 0.93 -0.75 4.34 4.83 1xovA1 ALA 187 HB3 0.05 -0.02 -0.22 -0.04 1.41 1.19 1xovA1 VAL 188 H -0.02 0.56 0.18 -0.55 8.24 8.41 1xovA1 VAL 188 HA -0.05 0.19 0.63 -0.75 4.13 4.15 1xovA1 VAL 188 HB -0.01 -0.12 0.18 -0.04 2.12 2.12 1xovA1 VAL 188 HG13 -0.03 0.07 -0.15 -0.04 0.97 0.82 1xovA1 VAL 188 HG23 -0.13 0.03 -0.04 -0.04 0.95 0.76 1xovA1 VAL 189 H 0.05 0.55 0.28 -0.55 8.24 8.57 1xovA1 VAL 189 HA 0.05 0.07 0.44 -0.75 4.13 3.94 1xovA1 VAL 189 HB 0.10 -0.19 0.13 -0.04 2.12 2.12 1xovA1 VAL 189 HG13 0.08 0.04 -0.17 -0.04 0.97 0.88 1xovA1 VAL 189 HG23 0.25 0.07 0.05 -0.04 0.95 1.28 1xovA1 ASP 190 H 0.06 0.10 0.13 -0.55 8.40 8.14 1xovA1 ASP 190 HA 0.03 0.29 0.85 -0.75 4.63 5.05 1xovA1 ASP 190 HB2 0.03 -0.04 0.23 -0.04 2.71 2.90 1xovA1 ASP 190 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1xovA1 SER 191 H 0.09 0.20 -0.11 -0.55 8.46 8.10 1xovA1 SER 191 HA 0.07 0.28 0.89 -0.75 4.49 4.98 1xovA1 SER 191 HB2 0.07 -0.00 -0.09 -0.04 3.95 3.89 1xovA1 SER 191 HB3 0.05 -0.03 -0.25 -0.04 3.93 3.67 1xovA1 VAL 192 H 0.10 0.59 0.29 -0.55 8.24 8.67 1xovA1 VAL 192 HA 0.23 0.22 0.91 -0.75 4.13 4.74 1xovA1 VAL 192 HB -0.19 0.03 0.09 -0.04 2.12 2.01 1xovA1 VAL 192 HG13 -0.72 0.00 -0.19 -0.04 0.97 0.02 1xovA1 VAL 192 HG23 0.13 0.01 -0.07 -0.04 0.95 0.98 1xovA1 PRO 193 HA 0.03 0.21 0.74 -0.51 4.44 4.91 1xovA1 PRO 193 HB2 -0.08 0.02 -0.18 -0.04 2.28 2.00 1xovA1 PRO 193 HB3 -0.53 0.02 0.02 -0.04 2.02 1.49 1xovA1 PRO 193 HG2 0.34 -0.02 0.13 -0.04 2.03 2.44 1xovA1 PRO 193 HG3 0.13 0.06 0.08 -0.04 2.03 2.26 1xovA1 PRO 193 HD2 0.56 0.07 0.24 -0.04 3.68 4.52 1xovA1 PRO 193 HD3 0.17 0.17 0.20 -0.04 3.65 4.16 1xovA1 MET 194 H 0.16 0.68 0.36 -0.55 8.47 9.13 1xovA1 MET 194 HA 0.23 0.22 0.74 -0.75 4.52 4.95 1xovA1 MET 194 HB2 0.38 0.01 -0.00 -0.04 2.15 2.49 1xovA1 MET 194 HB3 0.18 -0.09 0.16 -0.04 2.03 2.25 1xovA1 MET 194 HG2 0.15 -0.02 -0.18 -0.04 2.63 2.54 1xovA1 MET 194 HG3 0.08 0.01 -0.27 -0.04 2.56 2.34 1xovA1 MET 194 HE3 0.01 0.00 -0.23 -0.04 2.10 1.83 1xovA1 LEU 195 H 0.18 0.80 0.31 -0.55 8.37 9.11 1xovA1 LEU 195 HA 0.02 0.19 0.78 -0.75 4.35 4.58 1xovA1 LEU 195 HB2 0.05 0.06 0.13 -0.04 1.64 1.84 1xovA1 LEU 195 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1xovA1 LEU 195 HG 0.12 -0.02 -0.24 -0.04 1.64 1.46 1xovA1 LEU 195 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1xovA1 LEU 195 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 1xovA1 SER 196 H 0.00 0.35 0.29 -0.55 8.46 8.56 1xovA1 SER 196 HA 0.01 0.15 0.60 -0.75 4.49 4.49 1xovA1 SER 196 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 1xovA1 SER 196 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 1xovA1 LYS 197 H -0.05 0.14 -0.01 -0.55 8.42 7.94 1xovA1 LYS 197 HA -0.17 0.21 0.71 -0.75 4.32 4.32 1xovA1 LYS 197 HB2 -0.13 -0.03 -0.03 -0.04 1.87 1.64 1xovA1 LYS 197 HB3 -0.22 -0.01 -0.04 -0.04 1.79 1.48 1xovA1 LYS 197 HG2 -0.08 0.10 -0.04 -0.04 1.46 1.40 1xovA1 LYS 197 HG3 -0.05 -0.07 -0.34 -0.04 1.46 0.96 1xovA1 LYS 197 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.51 1xovA1 LYS 197 HD3 -0.09 0.00 -0.06 -0.04 1.68 1.49 1xovA1 LYS 197 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 1xovA1 LYS 197 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1xovA1 MET 198 H -0.72 0.19 -0.01 -0.55 8.47 7.39 1xovA1 MET 198 HA -1.82 0.12 0.56 -0.75 4.52 2.63 1xovA1 MET 198 HB2 -0.82 0.01 0.15 -0.04 2.15 1.45 1xovA1 MET 198 HB3 -1.53 -0.01 0.11 -0.04 2.03 0.55 1xovA1 MET 198 HG2 -2.15 0.01 -0.10 -0.04 2.63 0.34 1xovA1 MET 198 HG3 -2.09 -0.00 -0.15 -0.04 2.56 0.28 1xovA1 MET 198 HE3 -0.14 -0.02 -0.04 -0.04 2.10 1.86 1xovA1 ASP 199 H -0.41 0.59 -0.27 -0.55 8.40 7.77 1xovA1 ASP 199 HA -0.05 0.14 0.66 -0.75 4.63 4.63 1xovA1 ASP 199 HB2 -0.16 0.07 -0.38 -0.04 2.71 2.20 1xovA1 ASP 199 HB3 -0.13 -0.06 -0.11 -0.04 2.70 2.36 1xovA1 PHE 200 H 0.21 0.29 0.15 -0.55 8.34 8.44 1xovA1 PHE 200 HA 0.25 0.10 0.52 -0.75 4.62 4.73 1xovA1 PHE 200 HB2 -0.19 0.12 0.17 -0.04 3.15 3.21 1xovA1 PHE 200 HB3 0.17 -0.03 0.13 -0.04 3.06 3.29 1xovA1 PHE 200 HD2 0.34 0.07 0.11 -0.04 7.28 7.75 1xovA1 PHE 200 HE2 0.21 0.00 0.05 -0.04 7.38 7.60 1xovA1 PHE 200 HZ -0.63 -0.04 0.05 -0.04 7.32 6.66 1xovA1 LYS 201 H 0.02 0.06 -0.31 -0.55 8.42 7.64 1xovA1 LYS 201 HA 0.07 0.15 0.71 -0.75 4.32 4.49 1xovA1 LYS 201 HB2 -0.03 -0.05 -0.03 -0.04 1.87 1.72 1xovA1 LYS 201 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 1xovA1 LYS 201 HG2 -0.07 0.00 -0.09 -0.04 1.46 1.27 1xovA1 LYS 201 HG3 -0.12 -0.03 -0.05 -0.04 1.46 1.21 1xovA1 LYS 201 HD2 -0.21 0.07 -0.04 -0.04 1.69 1.47 1xovA1 LYS 201 HD3 -0.09 -0.09 -0.00 -0.04 1.68 1.46 1xovA1 LYS 201 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1xovA1 LYS 201 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1xovA1 SER 202 H 0.05 0.31 -0.49 -0.55 8.46 7.78 1xovA1 SER 202 HA 0.01 0.15 0.71 -0.75 4.49 4.61 1xovA1 SER 202 HB2 -0.02 -0.14 0.21 -0.04 3.95 3.95 1xovA1 SER 202 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 1xovA1 SER 203 H 0.01 0.05 0.15 -0.55 8.46 8.12 1xovA1 SER 203 HA 0.04 0.22 0.69 -0.75 4.49 4.68 1xovA1 SER 203 HB2 0.00 -0.09 0.12 -0.04 3.95 3.93 1xovA1 SER 203 HB3 -0.00 0.12 -0.11 -0.04 3.93 3.89 1xovA1 PRO 204 HA -0.09 0.13 0.66 -0.51 4.44 4.63 1xovA1 PRO 204 HB2 -0.21 -0.01 -0.10 -0.04 2.28 1.93 1xovA1 PRO 204 HB3 -0.42 -0.01 0.01 -0.04 2.02 1.56 1xovA1 PRO 204 HG2 -0.25 0.01 0.04 -0.04 2.03 1.79 1xovA1 PRO 204 HG3 -0.89 0.05 0.04 -0.04 2.03 1.18 1xovA1 PRO 204 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1xovA1 PRO 204 HD3 0.05 0.30 0.26 -0.04 3.65 4.21 1xovA1 ILE 205 H -0.01 0.55 0.35 -0.55 8.25 8.59 1xovA1 ILE 205 HA -0.02 0.06 0.56 -0.75 4.18 4.03 1xovA1 ILE 205 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1xovA1 ILE 205 HG12 0.00 0.01 -0.04 -0.04 1.49 1.41 1xovA1 ILE 205 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.07 1xovA1 ILE 205 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.80 1xovA1 ILE 205 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1xovA1 LYS 206 H -0.01 0.35 0.10 -0.55 8.42 8.30 1xovA1 LYS 206 HA -0.09 0.12 0.57 -0.75 4.32 4.17 1xovA1 LYS 206 HB2 -0.05 0.09 -0.24 -0.04 1.87 1.63 1xovA1 LYS 206 HB3 0.00 -0.08 -0.09 -0.04 1.79 1.59 1xovA1 LYS 206 HG2 -0.66 0.06 -0.27 -0.04 1.46 0.55 1xovA1 LYS 206 HG3 -0.25 0.01 0.06 -0.04 1.46 1.24 1xovA1 LYS 206 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.51 1xovA1 LYS 206 HD3 -0.07 -0.04 -0.11 -0.04 1.68 1.42 1xovA1 LYS 206 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1xovA1 LYS 206 HE3 -0.85 0.00 -0.06 -0.04 2.99 2.04 1xovA1 MET 207 H -0.15 0.21 0.12 -0.55 8.47 8.09 1xovA1 MET 207 HA -0.02 0.23 0.86 -0.75 4.52 4.84 1xovA1 MET 207 HB2 -0.07 -0.02 0.02 -0.04 2.15 2.04 1xovA1 MET 207 HB3 -0.02 0.00 -0.15 -0.04 2.03 1.83 1xovA1 MET 207 HG2 -0.10 -0.05 -0.25 -0.04 2.63 2.19 1xovA1 MET 207 HG3 -0.06 0.03 -0.12 -0.04 2.56 2.38 1xovA1 MET 207 HE3 0.00 0.00 -0.30 -0.04 2.10 1.77 1xovA1 TYR 208 H 0.18 0.77 0.28 -0.55 8.29 8.97 1xovA1 TYR 208 HA 0.03 0.12 0.91 -0.75 4.56 4.86 1xovA1 TYR 208 HB2 0.07 0.04 0.06 -0.04 3.06 3.19 1xovA1 TYR 208 HB3 0.05 0.06 -0.09 -0.04 2.98 2.96 1xovA1 TYR 208 HD2 0.05 0.02 -0.17 -0.04 7.15 7.01 1xovA1 TYR 208 HE2 0.03 0.00 -0.11 -0.04 6.85 6.73 1xovA1 LYS 209 H 0.08 0.13 0.13 -0.55 8.42 8.20 1xovA1 LYS 209 HA 0.06 0.11 0.62 -0.75 4.32 4.37 1xovA1 LYS 209 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1xovA1 LYS 209 HB3 0.05 -0.02 0.08 -0.04 1.79 1.87 1xovA1 LYS 209 HG2 0.04 0.26 -0.02 -0.04 1.46 1.70 1xovA1 LYS 209 HG3 0.04 0.01 0.12 -0.04 1.46 1.60 1xovA1 LYS 209 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1xovA1 LYS 209 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 1xovA1 LYS 209 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1xovA1 LYS 209 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xovA1 ALA 210 H 0.05 0.58 0.38 -0.55 8.40 8.87 1xovA1 ALA 210 HA 0.06 0.10 0.37 -0.75 4.34 4.12 1xovA1 ALA 210 HB3 0.04 -0.03 0.11 -0.04 1.41 1.48 1xovA1 GLY 211 H 0.05 0.48 -0.09 -0.55 8.43 8.33 1xovA1 GLY 211 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 1xovA1 GLY 211 HA3 0.04 -0.02 0.44 -0.51 4.01 3.95 1xovA1 SER 212 H 0.08 0.53 -0.24 -0.55 8.46 8.28 1xovA1 SER 212 HA 0.06 0.06 0.56 -0.75 4.49 4.42 1xovA1 SER 212 HB2 0.14 -0.01 0.13 -0.04 3.95 4.17 1xovA1 SER 212 HB3 0.10 -0.01 0.06 -0.04 3.93 4.03 1xovA1 SER 213 H 0.05 0.10 0.24 -0.55 8.46 8.31 1xovA1 SER 213 HA -0.01 0.32 1.03 -0.75 4.49 5.08 1xovA1 SER 213 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 1xovA1 SER 213 HB3 0.02 -0.07 0.12 -0.04 3.93 3.95 1xovA1 LEU 214 H -0.08 0.66 0.34 -0.55 8.37 8.75 1xovA1 LEU 214 HA -0.03 0.07 0.43 -0.75 4.35 4.06 1xovA1 LEU 214 HB2 -0.18 -0.01 0.05 -0.04 1.64 1.47 1xovA1 LEU 214 HB3 -0.23 0.10 -0.10 -0.04 1.64 1.37 1xovA1 LEU 214 HG -0.22 -0.04 -0.31 -0.04 1.64 1.02 1xovA1 LEU 214 HD13 -0.58 0.01 -0.24 -0.04 0.93 0.07 1xovA1 LEU 214 HD23 -0.31 0.00 -0.37 -0.04 0.89 0.18 1xovA1 LEU 215 H -0.07 0.18 0.16 -0.55 8.37 8.10 1xovA1 LEU 215 HA -0.15 0.31 1.02 -0.75 4.35 4.78 1xovA1 LEU 215 HB2 -0.07 -0.01 0.12 -0.04 1.64 1.63 1xovA1 LEU 215 HB3 -0.16 -0.01 -0.04 -0.04 1.64 1.39 1xovA1 LEU 215 HG -0.05 -0.04 -0.13 -0.04 1.64 1.38 1xovA1 LEU 215 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1xovA1 LEU 215 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.61 1xovA1 VAL 216 H -0.26 0.60 0.37 -0.55 8.24 8.39 1xovA1 VAL 216 HA -0.14 0.17 0.89 -0.75 4.13 4.31 1xovA1 VAL 216 HB -0.06 0.08 0.07 -0.04 2.12 2.17 1xovA1 VAL 216 HG13 -0.13 -0.02 -0.44 -0.04 0.97 0.34 1xovA1 VAL 216 HG23 -0.69 0.01 -0.21 -0.04 0.95 0.02 1xovA1 TYR 217 H 0.15 0.82 0.40 -0.55 8.29 9.11 1xovA1 TYR 217 HA 0.04 0.20 0.98 -0.75 4.56 5.04 1xovA1 TYR 217 HB2 0.09 -0.03 0.04 -0.04 3.06 3.11 1xovA1 TYR 217 HB3 0.11 0.11 0.10 -0.04 2.98 3.25 1xovA1 TYR 217 HD2 0.08 0.07 -0.12 -0.04 7.15 7.13 1xovA1 TYR 217 HE2 0.12 0.05 -0.15 -0.04 6.85 6.82 1xovA1 GLU 218 H 0.25 0.18 0.16 -0.55 8.60 8.64 1xovA1 GLU 218 HA 0.41 0.04 0.58 -0.75 4.29 4.56 1xovA1 GLU 218 HB2 0.17 0.01 0.13 -0.04 2.09 2.36 1xovA1 GLU 218 HB3 0.14 0.05 -0.05 -0.04 1.99 2.09 1xovA1 GLU 218 HG2 0.18 0.03 0.01 -0.04 2.34 2.51 1xovA1 GLU 218 HG3 0.21 -0.03 0.01 -0.04 2.34 2.49 1xovA1 HIS 219 H 0.25 0.24 0.27 -0.55 8.41 8.62 1xovA1 HIS 219 HA 0.14 0.17 0.64 -0.75 4.63 4.82 1xovA1 HIS 219 HB2 0.23 0.00 -0.17 -0.04 3.26 3.29 1xovA1 HIS 219 HB3 0.27 0.11 -0.01 -0.04 3.20 3.53 1xovA1 HIS 219 HD2 0.15 -0.08 -0.13 -0.04 6.97 6.87 1xovA1 HIS 219 HE1 0.08 -0.00 -0.04 -0.04 7.75 7.74 1xovA1 ASN 220 H 0.23 0.49 0.31 -0.55 8.53 9.01 1xovA1 ASN 220 HA -0.04 0.23 0.52 -0.75 4.76 4.72 1xovA1 ASN 220 HB2 0.03 -0.10 0.26 -0.04 2.88 3.03 1xovA1 ASN 220 HB3 -0.19 0.17 -0.03 -0.04 2.79 2.70 1xovA1 ASN 220 HD21 0.75 0.11 -0.01 -0.04 7.03 7.85 1xovA1 ASN 220 HD22 0.25 -0.06 -0.28 -0.04 7.74 7.60 1xovA1 LYS 221 H 0.02 0.18 0.18 -0.55 8.42 8.24 1xovA1 LYS 221 HA -0.21 0.12 0.32 -0.75 4.32 3.80 1xovA1 LYS 221 HB2 -0.10 0.01 0.17 -0.04 1.87 1.90 1xovA1 LYS 221 HB3 -0.34 -0.01 0.08 -0.04 1.79 1.48 1xovA1 LYS 221 HG2 -0.67 0.02 0.02 -0.04 1.46 0.80 1xovA1 LYS 221 HG3 -0.25 0.02 0.08 -0.04 1.46 1.27 1xovA1 LYS 221 HD2 -0.09 0.01 0.03 -0.04 1.69 1.59 1xovA1 LYS 221 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.52 1xovA1 LYS 221 HE2 -0.19 0.01 0.02 -0.04 2.99 2.78 1xovA1 LYS 221 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1xovA1 TYR 222 H 0.18 -0.03 -0.23 -0.55 8.29 7.65 1xovA1 TYR 222 HA -0.42 0.27 0.99 -0.75 4.56 4.65 1xovA1 TYR 222 HB2 0.05 0.00 -0.00 -0.04 3.06 3.07 1xovA1 TYR 222 HB3 -0.55 -0.01 0.09 -0.04 2.98 2.47 1xovA1 TYR 222 HD2 -0.08 -0.03 0.01 -0.04 7.15 7.01 1xovA1 TYR 222 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1xovA1 TRP 223 H 0.19 0.11 -0.06 -0.55 7.97 7.66 1xovA1 TRP 223 HA 0.03 0.22 1.07 -0.75 4.62 5.19 1xovA1 TRP 223 HB2 0.25 -0.12 -0.01 -0.04 3.23 3.31 1xovA1 TRP 223 HB3 0.25 0.20 -0.07 -0.04 3.23 3.57 1xovA1 TRP 223 HD1 0.20 -0.12 -0.12 -0.04 7.22 7.14 1xovA1 TRP 223 HE1 0.17 0.04 -0.08 -0.04 10.20 10.30 1xovA1 TRP 223 HE3 0.23 0.05 -0.42 -0.04 7.59 7.41 1xovA1 TRP 223 HZ2 -0.03 0.05 -0.19 -0.04 7.44 7.23 1xovA1 TRP 223 HZ3 -0.03 0.10 -0.19 -0.04 7.13 6.97 1xovA1 TRP 223 HH2 -0.95 0.01 -0.15 -0.04 7.19 6.05 1xovA1 TYR 224 H 0.29 0.63 0.31 -0.55 8.29 8.97 1xovA1 TYR 224 HA 0.22 0.11 0.88 -0.75 4.56 5.02 1xovA1 TYR 224 HB2 0.14 -0.02 0.01 -0.04 3.06 3.15 1xovA1 TYR 224 HB3 0.10 0.08 0.04 -0.04 2.98 3.16 1xovA1 TYR 224 HD2 0.07 0.04 -0.17 -0.04 7.15 7.06 1xovA1 TYR 224 HE2 0.00 0.01 -0.16 -0.04 6.85 6.66 1xovA1 LYS 225 H 0.30 0.65 0.24 -0.55 8.42 9.06 1xovA1 LYS 225 HA -0.08 0.31 1.07 -0.75 4.32 4.87 1xovA1 LYS 225 HB2 -0.44 0.05 0.12 -0.04 1.87 1.57 1xovA1 LYS 225 HB3 -0.11 -0.05 -0.10 -0.04 1.79 1.48 1xovA1 LYS 225 HG2 0.22 0.08 -0.12 -0.04 1.46 1.60 1xovA1 LYS 225 HG3 0.05 -0.06 -0.20 -0.04 1.46 1.20 1xovA1 LYS 225 HD2 -0.11 -0.02 -0.06 -0.04 1.69 1.46 1xovA1 LYS 225 HD3 0.14 -0.04 -0.05 -0.04 1.68 1.70 1xovA1 LYS 225 HE2 0.18 0.29 0.03 -0.04 2.99 3.45 1xovA1 LYS 225 HE3 -0.01 -0.08 -0.06 -0.04 2.99 2.80 1xovA1 ALA 226 H -0.29 0.65 0.35 -0.55 8.40 8.55 1xovA1 ALA 226 HA 0.12 0.05 0.49 -0.75 4.34 4.25 1xovA1 ALA 226 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1xovA1 TYR 227 H 0.26 0.17 0.11 -0.55 8.29 8.28 1xovA1 TYR 227 HA -0.03 0.43 0.87 -0.75 4.56 5.08 1xovA1 TYR 227 HB2 0.04 -0.03 0.07 -0.04 3.06 3.11 1xovA1 TYR 227 HB3 0.01 -0.11 -0.13 -0.04 2.98 2.71 1xovA1 TYR 227 HD2 0.05 -0.02 -0.30 -0.04 7.15 6.84 1xovA1 TYR 227 HE2 -0.13 0.03 -0.13 -0.04 6.85 6.58 1xovA1 ILE 228 H 0.02 0.74 0.15 -0.55 8.25 8.61 1xovA1 ILE 228 HA 0.07 0.10 0.69 -0.75 4.18 4.29 1xovA1 ILE 228 HB 0.02 0.05 0.05 -0.04 1.89 1.97 1xovA1 ILE 228 HG12 0.08 0.07 -0.08 -0.04 1.49 1.51 1xovA1 ILE 228 HG13 0.04 -0.04 -0.40 -0.04 1.21 0.77 1xovA1 ILE 228 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1xovA1 ILE 228 HD13 0.09 0.00 -0.15 -0.04 0.88 0.79 1xovA1 ASN 229 H 0.05 0.17 0.04 -0.55 8.53 8.24 1xovA1 ASN 229 HA 0.03 0.03 0.31 -0.75 4.76 4.38 1xovA1 ASN 229 HB2 0.02 0.18 0.10 -0.04 2.88 3.14 1xovA1 ASN 229 HB3 0.02 0.02 0.18 -0.04 2.79 2.96 1xovA1 ASN 229 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 1xovA1 ASN 229 HD22 0.01 0.06 -0.10 -0.04 7.74 7.67 1xovA1 ASP 230 H 0.08 0.05 -0.24 -0.55 8.40 7.75 1xovA1 ASP 230 HA 0.09 -0.02 0.19 -0.75 4.63 4.13 1xovA1 ASP 230 HB2 0.03 0.20 -0.02 -0.04 2.71 2.88 1xovA1 ASP 230 HB3 0.01 -0.01 0.12 -0.04 2.70 2.77 1xovA1 LYS 231 H 0.09 0.30 -0.76 -0.55 8.42 7.50 1xovA1 LYS 231 HA 0.06 0.13 0.92 -0.75 4.32 4.68 1xovA1 LYS 231 HB2 0.02 0.19 0.09 -0.04 1.87 2.13 1xovA1 LYS 231 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1xovA1 LYS 231 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1xovA1 LYS 231 HG3 0.02 0.10 -0.06 -0.04 1.46 1.48 1xovA1 LYS 231 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1xovA1 LYS 231 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1xovA1 LYS 231 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1xovA1 LYS 231 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1xovA1 LEU 232 H -0.08 0.14 0.16 -0.55 8.37 8.04 1xovA1 LEU 232 HA -0.65 0.14 0.58 -0.75 4.35 3.66 1xovA1 LEU 232 HB2 -0.24 -0.04 0.08 -0.04 1.64 1.40 1xovA1 LEU 232 HB3 -0.22 0.01 0.14 -0.04 1.64 1.53 1xovA1 LEU 232 HG -0.75 0.05 -0.10 -0.04 1.64 0.80 1xovA1 LEU 232 HD13 -0.92 0.03 -0.04 -0.04 0.93 -0.04 1xovA1 LEU 232 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 1xovA1 CYS 233 H -0.52 0.63 0.47 -0.55 8.50 8.54 1xovA1 CYS 233 HA -0.30 0.25 0.80 -0.75 4.58 4.58 1xovA1 CYS 233 HB2 -0.04 0.06 -0.06 -0.04 2.97 2.89 1xovA1 CYS 233 HB3 -0.09 0.02 -0.25 -0.04 2.97 2.60 1xovA1 TYR 234 H 0.08 0.53 0.29 -0.55 8.29 8.64 1xovA1 TYR 234 HA 0.10 0.27 1.17 -0.75 4.56 5.35 1xovA1 TYR 234 HB2 -0.26 -0.01 -0.20 -0.04 3.06 2.55 1xovA1 TYR 234 HB3 0.10 0.00 -0.09 -0.04 2.98 2.96 1xovA1 TYR 234 HD2 -0.20 0.07 -0.38 -0.04 7.15 6.60 1xovA1 TYR 234 HE2 -0.49 0.11 -0.15 -0.04 6.85 6.28 1xovA1 ILE 235 H 0.49 0.57 0.24 -0.55 8.25 9.00 1xovA1 ILE 235 HA 0.53 0.24 0.91 -0.75 4.18 5.10 1xovA1 ILE 235 HB 0.24 -0.00 -0.14 -0.04 1.89 1.95 1xovA1 ILE 235 HG12 0.37 0.05 -0.23 -0.04 1.49 1.64 1xovA1 ILE 235 HG13 0.48 0.04 0.09 -0.04 1.21 1.78 1xovA1 ILE 235 HG23 0.26 -0.01 -0.21 -0.04 0.93 0.92 1xovA1 ILE 235 HD13 0.17 -0.01 -0.25 -0.04 0.88 0.75 1xovA1 TYR 236 H 0.44 0.23 0.17 -0.55 8.29 8.58 1xovA1 TYR 236 HA -0.78 0.16 0.56 -0.75 4.56 3.75 1xovA1 TYR 236 HB2 -0.25 0.04 0.18 -0.04 3.06 2.99 1xovA1 TYR 236 HB3 -0.81 -0.04 0.13 -0.04 2.98 2.23 1xovA1 TYR 236 HD2 -1.86 -0.01 -0.01 -0.04 7.15 5.23 1xovA1 TYR 236 HE2 -0.18 -0.00 -0.00 -0.04 6.85 6.62 1xovA1 LYS 237 H -0.71 0.66 0.29 -0.55 8.42 8.10 1xovA1 LYS 237 HA -0.19 0.04 0.11 -0.75 4.32 3.52 1xovA1 LYS 237 HB2 -0.55 0.05 0.03 -0.04 1.87 1.35 1xovA1 LYS 237 HB3 -0.41 0.04 -0.08 -0.04 1.79 1.30 1xovA1 LYS 237 HG2 -1.79 -0.02 -0.16 -0.04 1.46 -0.55 1xovA1 LYS 237 HG3 -0.76 -0.13 -0.33 -0.04 1.46 0.20 1xovA1 LYS 237 HD2 -0.44 0.08 -0.36 -0.04 1.69 0.93 1xovA1 LYS 237 HD3 -0.44 0.16 -0.35 -0.04 1.68 1.00 1xovA1 LYS 237 HE2 -0.32 0.03 -0.06 -0.04 2.99 2.59 1xovA1 LYS 237 HE3 -0.57 -0.07 -0.12 -0.04 2.99 2.19 1xovA1 SER 238 H -0.70 0.08 -0.13 -0.55 8.46 7.17 1xovA1 SER 238 HA -0.21 0.16 0.40 -0.75 4.49 4.09 1xovA1 SER 238 HB2 -0.32 0.05 0.13 -0.04 3.95 3.77 1xovA1 SER 238 HB3 -0.35 -0.02 0.10 -0.04 3.93 3.62 1xovA1 PHE 239 H -0.07 0.32 -0.42 -0.55 8.34 7.61 1xovA1 PHE 239 HA 0.08 0.09 0.64 -0.75 4.62 4.68 1xovA1 PHE 239 HB2 0.19 0.12 0.00 -0.04 3.15 3.42 1xovA1 PHE 239 HB3 0.17 -0.07 0.09 -0.04 3.06 3.21 1xovA1 PHE 239 HD2 0.27 0.02 0.02 -0.04 7.28 7.54 1xovA1 PHE 239 HE2 0.52 0.10 0.13 -0.04 7.38 8.09 1xovA1 PHE 239 HZ 0.34 -0.01 0.10 -0.04 7.32 7.70 1xovA1 CYS 240 H 0.09 0.54 -0.32 -0.55 8.50 8.26 1xovA1 CYS 240 HA 0.12 0.24 0.87 -0.75 4.58 5.06 1xovA1 CYS 240 HB2 0.27 0.05 -0.10 -0.04 2.97 3.15 1xovA1 CYS 240 HB3 0.13 -0.06 -0.17 -0.04 2.97 2.82 1xovA1 ILE 241 H 0.05 0.63 0.30 -0.55 8.25 8.68 1xovA1 ILE 241 HA 0.02 0.16 0.88 -0.75 4.18 4.49 1xovA1 ILE 241 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 1xovA1 ILE 241 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 1xovA1 ILE 241 HG13 0.02 0.01 -0.34 -0.04 1.21 0.86 1xovA1 ILE 241 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.68 1xovA1 ILE 241 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1xovA1 SER 242 H 0.03 0.25 0.11 -0.55 8.46 8.31 1xovA1 SER 242 HA -0.02 0.25 0.92 -0.75 4.49 4.89 1xovA1 SER 242 HB2 0.02 0.02 -0.23 -0.04 3.95 3.72 1xovA1 SER 242 HB3 0.09 0.01 0.00 -0.04 3.93 3.99 1xovA1 ASN 243 H -0.02 0.27 0.07 -0.55 8.53 8.31 1xovA1 ASN 243 HA -0.00 0.09 0.22 -0.75 4.76 4.31 1xovA1 ASN 243 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1xovA1 ASN 243 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 1xovA1 ASN 243 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 1xovA1 ASN 243 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1xovA1 GLY 244 H -0.00 0.08 -0.09 -0.55 8.43 7.87 1xovA1 GLY 244 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1xovA1 GLY 244 HA3 -0.01 0.11 -0.12 -0.51 4.01 3.48 1xovA1 LYS 245 H 0.00 0.10 0.11 -0.55 8.42 8.09 1xovA1 LYS 245 HA -0.01 0.07 0.54 -0.75 4.32 4.16 1xovA1 LYS 245 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 1xovA1 LYS 245 HB3 0.01 0.06 -0.07 -0.04 1.79 1.75 1xovA1 LYS 245 HG2 0.01 0.12 -0.14 -0.04 1.46 1.41 1xovA1 LYS 245 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.35 1xovA1 LYS 245 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1xovA1 LYS 245 HD3 0.05 0.01 0.02 -0.04 1.68 1.73 1xovA1 LYS 245 HE2 0.08 0.07 0.05 -0.04 2.99 3.15 1xovA1 LYS 245 HE3 0.06 -0.05 0.00 -0.04 2.99 2.96 1xovA1 LYS 246 H -0.02 0.02 0.34 -0.55 8.42 8.21 1xovA1 LYS 246 HA -0.00 0.22 0.75 -0.75 4.32 4.53 1xovA1 LYS 246 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1xovA1 LYS 246 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1xovA1 LYS 246 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1xovA1 LYS 246 HG3 -0.00 0.08 -0.11 -0.04 1.46 1.38 1xovA1 LYS 246 HD2 -0.01 0.20 -0.11 -0.04 1.69 1.72 1xovA1 LYS 246 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.59 1xovA1 LYS 246 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1xovA1 LYS 246 HE3 -0.01 -0.07 -0.15 -0.04 2.99 2.72 1xovA1 ASP 247 H -0.02 0.03 0.25 -0.55 8.40 8.11 1xovA1 ASP 247 HA -0.01 0.04 0.36 -0.75 4.63 4.28 1xovA1 ASP 247 HB2 -0.03 0.07 0.15 -0.04 2.71 2.86 1xovA1 ASP 247 HB3 -0.03 0.26 0.25 -0.04 2.70 3.14 1xovA1 ALA 248 H 0.01 0.14 0.23 -0.55 8.40 8.23 1xovA1 ALA 248 HA 0.02 0.17 0.37 -0.75 4.34 4.14 1xovA1 ALA 248 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 1xovA1 LYS 249 H 0.04 -0.06 -0.29 -0.55 8.42 7.55 1xovA1 LYS 249 HA 0.07 0.25 0.76 -0.75 4.32 4.65 1xovA1 LYS 249 HB2 0.09 -0.09 0.03 -0.04 1.87 1.86 1xovA1 LYS 249 HB3 0.20 0.05 0.08 -0.04 1.79 2.07 1xovA1 LYS 249 HG2 0.04 -0.04 -0.14 -0.04 1.46 1.29 1xovA1 LYS 249 HG3 0.06 0.00 -0.02 -0.04 1.46 1.46 1xovA1 LYS 249 HD2 0.05 0.00 0.04 -0.04 1.69 1.74 1xovA1 LYS 249 HD3 0.04 0.09 0.04 -0.04 1.68 1.80 1xovA1 LYS 249 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xovA1 LYS 249 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1xovA1 GLY 250 H 0.05 0.43 -0.34 -0.55 8.43 8.02 1xovA1 GLY 250 HA2 0.06 0.07 0.26 -0.51 4.01 3.88 1xovA1 GLY 250 HA3 0.14 0.13 0.54 -0.51 4.01 4.30 1xovA1 ARG 251 H -0.01 -0.12 -0.21 -0.55 8.46 7.56 1xovA1 ARG 251 HA -0.52 0.29 0.63 -0.75 4.34 3.99 1xovA1 ARG 251 HB2 -0.13 -0.13 -0.00 -0.04 1.90 1.59 1xovA1 ARG 251 HB3 -0.28 0.04 -0.04 -0.04 1.80 1.48 1xovA1 ARG 251 HG2 -0.68 0.09 -0.10 -0.04 1.67 0.94 1xovA1 ARG 251 HG3 -0.08 -0.09 -0.10 -0.04 1.67 1.37 1xovA1 ARG 251 HD2 -0.06 -0.07 -0.03 -0.04 3.22 3.02 1xovA1 ARG 251 HD3 -0.12 0.03 -0.06 -0.04 3.22 3.02 1xovA1 ILE 252 H -0.26 0.76 0.38 -0.55 8.25 8.57 1xovA1 ILE 252 HA -0.10 0.09 0.80 -0.75 4.18 4.22 1xovA1 ILE 252 HB -0.25 -0.01 -0.03 -0.04 1.89 1.56 1xovA1 ILE 252 HG12 -0.03 -0.06 -0.19 -0.04 1.49 1.17 1xovA1 ILE 252 HG13 -0.05 0.12 -0.42 -0.04 1.21 0.81 1xovA1 ILE 252 HG23 -0.12 0.02 -0.32 -0.04 0.93 0.46 1xovA1 ILE 252 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1xovA1 LYS 253 H -0.09 0.18 0.12 -0.55 8.42 8.07 1xovA1 LYS 253 HA -0.11 0.20 0.85 -0.75 4.32 4.51 1xovA1 LYS 253 HB2 -0.06 -0.07 0.09 -0.04 1.87 1.79 1xovA1 LYS 253 HB3 -0.05 0.01 0.17 -0.04 1.79 1.87 1xovA1 LYS 253 HG2 -0.05 0.10 -0.19 -0.04 1.46 1.28 1xovA1 LYS 253 HG3 -0.05 -0.01 -0.02 -0.04 1.46 1.34 1xovA1 LYS 253 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1xovA1 LYS 253 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1xovA1 LYS 253 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 1xovA1 LYS 253 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1xovA1 VAL 254 H -0.13 0.69 0.39 -0.55 8.24 8.64 1xovA1 VAL 254 HA -0.07 0.28 0.96 -0.75 4.13 4.55 1xovA1 VAL 254 HB -0.06 0.01 -0.09 -0.04 2.12 1.94 1xovA1 VAL 254 HG13 -0.40 -0.02 -0.37 -0.04 0.97 0.14 1xovA1 VAL 254 HG23 -0.17 0.01 -0.26 -0.04 0.95 0.49 1xovA1 ARG 255 H -0.01 0.46 0.28 -0.55 8.46 8.65 1xovA1 ARG 255 HA -0.00 0.31 0.92 -0.75 4.34 4.81 1xovA1 ARG 255 HB2 0.01 -0.09 0.02 -0.04 1.90 1.80 1xovA1 ARG 255 HB3 0.02 0.13 -0.11 -0.04 1.80 1.80 1xovA1 ARG 255 HG2 0.00 0.03 -0.12 -0.04 1.67 1.54 1xovA1 ARG 255 HG3 -0.01 -0.07 -0.36 -0.04 1.67 1.19 1xovA1 ARG 255 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.05 1xovA1 ARG 255 HD3 0.01 0.08 -0.06 -0.04 3.22 3.21 1xovA1 ILE 256 H 0.04 0.62 0.12 -0.55 8.25 8.48 1xovA1 ILE 256 HA 0.11 0.19 0.62 -0.75 4.18 4.34 1xovA1 ILE 256 HB 0.08 -0.13 0.10 -0.04 1.89 1.90 1xovA1 ILE 256 HG12 0.07 0.08 -0.07 -0.04 1.49 1.52 1xovA1 ILE 256 HG13 0.15 0.00 -0.22 -0.04 1.21 1.10 1xovA1 ILE 256 HG23 0.09 0.07 -0.08 -0.04 0.93 0.97 1xovA1 ILE 256 HD13 0.07 -0.02 -0.22 -0.04 0.88 0.67 1xovA1 LYS 257 H 0.10 0.68 0.30 -0.55 8.42 8.95 1xovA1 LYS 257 HA 0.04 -0.03 0.41 -0.75 4.32 3.99 1xovA1 LYS 257 HB2 0.08 0.02 0.05 -0.04 1.87 1.98 1xovA1 LYS 257 HB3 0.04 -0.07 -0.13 -0.04 1.79 1.58 1xovA1 LYS 257 HG2 0.03 -0.09 -0.10 -0.04 1.46 1.25 1xovA1 LYS 257 HG3 0.07 0.07 -0.25 -0.04 1.46 1.31 1xovA1 LYS 257 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 1xovA1 LYS 257 HD3 0.00 0.03 -0.17 -0.04 1.68 1.50 1xovA1 LYS 257 HE2 -0.02 -0.12 -0.10 -0.04 2.99 2.70 1xovA1 LYS 257 HE3 0.01 0.10 -0.26 -0.04 2.99 2.79 1xovA1 SER 258 H 0.02 0.08 0.14 -0.55 8.46 8.17 1xovA1 SER 258 HA 0.03 0.12 0.47 -0.75 4.49 4.35 1xovA1 SER 258 HB2 0.02 -0.00 0.14 -0.04 3.95 4.06 1xovA1 SER 258 HB3 0.02 0.10 0.15 -0.04 3.93 4.16 1xovA1 ALA 259 H 0.03 0.16 0.15 -0.55 8.40 8.18 1xovA1 ALA 259 HA 0.03 0.14 0.40 -0.75 4.34 4.15 1xovA1 ALA 259 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 1xovA1 LYS 260 H 0.02 -0.04 -0.24 -0.55 8.42 7.61 1xovA1 LYS 260 HA 0.02 0.16 0.51 -0.75 4.32 4.26 1xovA1 LYS 260 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1xovA1 LYS 260 HB3 0.01 -0.08 0.04 -0.04 1.79 1.72 1xovA1 LYS 260 HG2 0.01 0.06 -0.18 -0.04 1.46 1.30 1xovA1 LYS 260 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1xovA1 LYS 260 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 1xovA1 LYS 260 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1xovA1 LYS 260 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xovA1 LYS 260 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1xovA1 ASP 261 H 0.02 0.05 -0.31 -0.55 8.40 7.60 1xovA1 ASP 261 HA -0.00 0.17 0.54 -0.75 4.63 4.58 1xovA1 ASP 261 HB2 0.01 -0.13 0.04 -0.04 2.71 2.59 1xovA1 ASP 261 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.69 1xovA1 LEU 262 H 0.03 0.43 -0.12 -0.55 8.37 8.16 1xovA1 LEU 262 HA 0.08 -0.01 0.41 -0.75 4.35 4.08 1xovA1 LEU 262 HB2 0.05 0.06 -0.10 -0.04 1.64 1.61 1xovA1 LEU 262 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 1xovA1 LEU 262 HG 0.02 0.02 -0.26 -0.04 1.64 1.38 1xovA1 LEU 262 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 1xovA1 LEU 262 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1xovA1 ARG 263 H 0.17 0.18 0.14 -0.55 8.46 8.40 1xovA1 ARG 263 HA 0.12 0.35 0.67 -0.75 4.34 4.73 1xovA1 ARG 263 HB2 -0.01 -0.05 -0.00 -0.04 1.90 1.79 1xovA1 ARG 263 HB3 0.31 -0.12 -0.20 -0.04 1.80 1.75 1xovA1 ARG 263 HG2 -0.01 0.18 -0.51 -0.04 1.67 1.29 1xovA1 ARG 263 HG3 -0.09 -0.08 -0.15 -0.04 1.67 1.30 1xovA1 ARG 263 HD2 0.07 -0.03 -0.42 -0.04 3.22 2.79 1xovA1 ARG 263 HD3 0.06 0.16 -0.39 -0.04 3.22 3.02 1xovA1 ILE 264 H 0.09 0.74 0.26 -0.55 8.25 8.80 1xovA1 ILE 264 HA -0.10 0.11 0.76 -0.75 4.18 4.20 1xovA1 ILE 264 HB -0.14 -0.01 0.12 -0.04 1.89 1.81 1xovA1 ILE 264 HG12 -0.06 0.02 -0.13 -0.04 1.49 1.28 1xovA1 ILE 264 HG13 -0.13 0.11 -0.02 -0.04 1.21 1.13 1xovA1 ILE 264 HG23 -1.01 0.02 -0.00 -0.04 0.93 -0.10 1xovA1 ILE 264 HD13 -0.31 -0.00 -0.15 -0.04 0.88 0.37 1xovA1 PRO 265 HA -1.36 0.24 0.60 -0.51 4.44 3.42 1xovA1 PRO 265 HB2 -2.92 -0.01 -0.09 -0.04 2.28 -0.78 1xovA1 PRO 265 HB3 -2.18 0.01 0.01 -0.04 2.02 -0.18 1xovA1 PRO 265 HG2 -0.94 -0.02 0.13 -0.04 2.03 1.16 1xovA1 PRO 265 HG3 -0.67 0.01 0.09 -0.04 2.03 1.41 1xovA1 PRO 265 HD2 -0.87 0.07 0.27 -0.04 3.68 3.11 1xovA1 PRO 265 HD3 0.10 0.22 0.29 -0.04 3.65 4.21 1xovA1 VAL 266 H -0.88 0.59 0.34 -0.55 8.24 7.74 1xovA1 VAL 266 HA -0.04 0.17 0.73 -0.75 4.13 4.23 1xovA1 VAL 266 HB -0.07 -0.01 0.13 -0.04 2.12 2.13 1xovA1 VAL 266 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 1xovA1 VAL 266 HG23 0.07 0.00 -0.25 -0.04 0.95 0.73 1xovA1 TRP 267 H 0.54 0.59 0.35 -0.55 7.97 8.90 1xovA1 TRP 267 HA -0.04 0.26 0.96 -0.75 4.62 5.05 1xovA1 TRP 267 HB2 -0.00 0.09 0.13 -0.04 3.23 3.41 1xovA1 TRP 267 HB3 -0.06 -0.04 0.04 -0.04 3.23 3.14 1xovA1 TRP 267 HD1 -0.09 0.42 -0.26 -0.04 7.22 7.26 1xovA1 TRP 267 HE1 -0.12 -0.10 -0.19 -0.04 10.20 9.74 1xovA1 TRP 267 HE3 -0.06 0.20 0.08 -0.04 7.59 7.77 1xovA1 TRP 267 HZ2 -0.73 -0.04 -0.02 -0.04 7.44 6.62 1xovA1 TRP 267 HZ3 -0.05 -0.11 0.08 -0.04 7.13 7.01 1xovA1 TRP 267 HH2 -1.03 -0.02 0.06 -0.04 7.19 6.15 1xovA1 ASN 268 H 0.02 0.46 0.33 -0.55 8.53 8.79 1xovA1 ASN 268 HA -0.72 0.23 0.74 -0.75 4.76 4.25 1xovA1 ASN 268 HB2 -0.53 0.12 0.26 -0.04 2.88 2.69 1xovA1 ASN 268 HB3 -0.70 0.02 0.18 -0.04 2.79 2.25 1xovA1 ASN 268 HD21 -0.02 -0.06 0.10 -0.04 7.03 7.01 1xovA1 ASN 268 HD22 -0.08 0.11 0.12 -0.04 7.74 7.86 1xovA1 ASN 269 H 0.20 0.17 -0.46 -0.55 8.53 7.89 1xovA1 ASN 269 HA 0.01 0.23 0.75 -0.75 4.76 5.00 1xovA1 ASN 269 HB2 -0.10 -0.06 0.07 -0.04 2.88 2.75 1xovA1 ASN 269 HB3 -0.02 0.13 -0.16 -0.04 2.79 2.71 1xovA1 ASN 269 HD21 0.12 0.35 -0.33 -0.04 7.03 7.13 1xovA1 ASN 269 HD22 0.06 -0.08 -0.16 -0.04 7.74 7.51 1xovA1 THR 270 H -0.40 0.23 0.10 -0.55 8.28 7.66 1xovA1 THR 270 HA -0.98 0.14 0.29 -0.75 4.39 3.08 1xovA1 THR 270 HB -1.12 0.05 0.03 -0.04 4.32 3.24 1xovA1 THR 270 HG23 -1.06 0.02 -0.04 -0.04 1.22 0.09 1xovA1 LYS 271 H -0.29 0.02 -0.32 -0.55 8.42 7.28 1xovA1 LYS 271 HA -0.25 0.16 0.49 -0.75 4.32 3.97 1xovA1 LYS 271 HB2 -0.19 -0.02 -0.04 -0.04 1.87 1.59 1xovA1 LYS 271 HB3 -0.17 0.02 -0.02 -0.04 1.79 1.58 1xovA1 LYS 271 HG2 -0.17 -0.07 -0.02 -0.04 1.46 1.16 1xovA1 LYS 271 HG3 -0.11 0.03 -0.02 -0.04 1.46 1.31 1xovA1 LYS 271 HD2 -0.10 0.00 -0.03 -0.04 1.69 1.52 1xovA1 LYS 271 HD3 -0.16 0.06 -0.04 -0.04 1.68 1.50 1xovA1 LYS 271 HE2 -0.12 -0.00 -0.05 -0.04 2.99 2.78 1xovA1 LYS 271 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.83 1xovA1 LEU 272 H -0.42 0.27 -0.46 -0.55 8.37 7.21 1xovA1 LEU 272 HA -1.46 0.05 0.19 -0.75 4.35 2.38 1xovA1 LEU 272 HB2 -0.55 0.21 -0.21 -0.04 1.64 1.05 1xovA1 LEU 272 HB3 -1.48 -0.11 0.21 -0.04 1.64 0.22 1xovA1 LEU 272 HG -0.86 -0.06 -0.10 -0.04 1.64 0.59 1xovA1 LEU 272 HD13 -0.16 0.03 -0.24 -0.04 0.93 0.51 1xovA1 LEU 272 HD23 -0.12 -0.00 -0.27 -0.04 0.89 0.46 1xovA1 ASN 273 H -0.43 0.16 -0.22 -0.55 8.53 7.49 1xovA1 ASN 273 HA -0.06 0.07 0.75 -0.75 4.76 4.77 1xovA1 ASN 273 HB2 -0.14 0.15 -0.41 -0.04 2.88 2.43 1xovA1 ASN 273 HB3 -0.12 -0.06 -0.11 -0.04 2.79 2.46 1xovA1 ASN 273 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.99 1xovA1 ASN 273 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 1xovA1 SER 274 H 0.28 0.11 0.04 -0.55 8.46 8.34 1xovA1 SER 274 HA 0.18 0.06 0.26 -0.75 4.49 4.24 1xovA1 SER 274 HB2 0.05 0.15 -0.03 -0.04 3.95 4.08 1xovA1 SER 274 HB3 0.07 -0.04 0.16 -0.04 3.93 4.08 1xovA1 GLY 275 H 0.08 0.06 0.16 -0.55 8.43 8.18 1xovA1 GLY 275 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1xovA1 GLY 275 HA3 0.07 0.08 0.50 -0.51 4.01 4.15 1xovA1 LYS 276 H 0.03 0.13 0.21 -0.55 8.42 8.23 1xovA1 LYS 276 HA 0.04 0.12 0.75 -0.75 4.32 4.48 1xovA1 LYS 276 HB2 0.04 -0.00 0.16 -0.04 1.87 2.03 1xovA1 LYS 276 HB3 0.09 0.06 0.01 -0.04 1.79 1.90 1xovA1 LYS 276 HG2 0.04 0.02 0.00 -0.04 1.46 1.48 1xovA1 LYS 276 HG3 0.03 -0.09 0.00 -0.04 1.46 1.36 1xovA1 LYS 276 HD2 0.03 0.05 0.05 -0.04 1.69 1.78 1xovA1 LYS 276 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 1xovA1 LYS 276 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1xovA1 LYS 276 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1xovA1 ILE 277 H -0.03 0.22 0.16 -0.55 8.25 8.05 1xovA1 ILE 277 HA -0.29 0.29 1.08 -0.75 4.18 4.51 1xovA1 ILE 277 HB -0.34 -0.03 -0.02 -0.04 1.89 1.46 1xovA1 ILE 277 HG12 -0.44 0.05 -0.34 -0.04 1.49 0.72 1xovA1 ILE 277 HG13 -0.05 0.02 -0.57 -0.04 1.21 0.57 1xovA1 ILE 277 HG23 -1.83 -0.00 -0.25 -0.04 0.93 -1.19 1xovA1 ILE 277 HD13 -0.14 -0.03 -0.14 -0.04 0.88 0.53 1xovA1 LYS 278 H -0.39 0.82 0.36 -0.55 8.42 8.65 1xovA1 LYS 278 HA -0.38 0.11 0.85 -0.75 4.32 4.15 1xovA1 LYS 278 HB2 -0.40 -0.00 0.12 -0.04 1.87 1.55 1xovA1 LYS 278 HB3 -0.76 0.02 -0.05 -0.04 1.79 0.96 1xovA1 LYS 278 HG2 -0.51 0.00 -0.04 -0.04 1.46 0.88 1xovA1 LYS 278 HG3 -0.64 -0.01 -0.15 -0.04 1.46 0.63 1xovA1 LYS 278 HD2 -0.92 0.00 -0.10 -0.04 1.69 0.63 1xovA1 LYS 278 HD3 -0.57 -0.01 -0.08 -0.04 1.68 0.99 1xovA1 LYS 278 HE2 -1.99 0.04 -0.15 -0.04 2.99 0.86 1xovA1 LYS 278 HE3 -2.50 -0.02 -0.12 -0.04 2.99 0.31 1xovA1 TRP 279 H -0.24 0.20 0.09 -0.55 7.97 7.47 1xovA1 TRP 279 HA -0.30 0.27 0.70 -0.75 4.62 4.53 1xovA1 TRP 279 HB2 -0.22 -0.02 0.09 -0.04 3.23 3.04 1xovA1 TRP 279 HB3 -0.16 0.04 -0.11 -0.04 3.23 2.96 1xovA1 TRP 279 HD1 -0.17 0.04 -0.09 -0.04 7.22 6.96 1xovA1 TRP 279 HE1 -0.13 -0.02 -0.09 -0.04 10.20 9.92 1xovA1 TRP 279 HE3 -0.13 0.02 -0.60 -0.04 7.59 6.84 1xovA1 TRP 279 HZ2 -0.07 -0.04 -0.07 -0.04 7.44 7.22 1xovA1 TRP 279 HZ3 -0.01 0.11 -0.05 -0.04 7.13 7.15 1xovA1 TRP 279 HH2 -0.02 -0.06 -0.04 -0.04 7.19 7.03 1xovA1 TYR 280 H 0.06 0.65 0.27 -0.55 8.29 8.71 1xovA1 TYR 280 HA 0.02 0.16 1.06 -0.75 4.56 5.05 1xovA1 TYR 280 HB2 -0.08 0.03 0.02 -0.04 3.06 3.00 1xovA1 TYR 280 HB3 -0.02 0.08 -0.08 -0.04 2.98 2.92 1xovA1 TYR 280 HD2 -0.07 0.05 -0.10 -0.04 7.15 6.99 1xovA1 TYR 280 HE2 -0.04 -0.02 -0.11 -0.04 6.85 6.65 1xovA1 SER 281 H 0.15 0.07 0.16 -0.55 8.46 8.29 1xovA1 SER 281 HA 0.07 0.40 0.70 -0.75 4.49 4.90 1xovA1 SER 281 HB2 0.04 0.17 0.11 -0.04 3.95 4.24 1xovA1 SER 281 HB3 0.05 0.01 0.13 -0.04 3.93 4.07 1xovA1 PRO 282 HA 0.02 0.11 0.39 -0.51 4.44 4.45 1xovA1 PRO 282 HB2 0.03 -0.06 0.06 -0.04 2.28 2.26 1xovA1 PRO 282 HB3 0.03 -0.06 -0.13 -0.04 2.02 1.81 1xovA1 PRO 282 HG2 0.03 -0.08 0.13 -0.04 2.03 2.06 1xovA1 PRO 282 HG3 0.02 0.15 0.11 -0.04 2.03 2.26 1xovA1 PRO 282 HD2 0.04 0.35 0.27 -0.04 3.68 4.30 1xovA1 PRO 282 HD3 0.04 0.16 0.06 -0.04 3.65 3.87 1xovA1 GLY 283 H 0.02 0.64 0.24 -0.55 8.43 8.79 1xovA1 GLY 283 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 1xovA1 GLY 283 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 1xovA1 THR 284 H 0.01 0.48 -0.22 -0.55 8.28 8.01 1xovA1 THR 284 HA 0.00 -0.00 0.46 -0.75 4.39 4.10 1xovA1 THR 284 HB -0.09 -0.06 0.09 -0.04 4.32 4.22 1xovA1 THR 284 HG23 -0.13 0.01 -0.13 -0.04 1.22 0.93 1xovA1 LYS 285 H -0.01 0.08 0.25 -0.55 8.42 8.18 1xovA1 LYS 285 HA 0.03 0.27 0.85 -0.75 4.32 4.72 1xovA1 LYS 285 HB2 -0.01 -0.08 0.20 -0.04 1.87 1.94 1xovA1 LYS 285 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 1xovA1 LYS 285 HG2 0.03 0.07 -0.01 -0.04 1.46 1.51 1xovA1 LYS 285 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 1xovA1 LYS 285 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1xovA1 LYS 285 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1xovA1 LYS 285 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1xovA1 LYS 285 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xovA1 LEU 286 H 0.10 0.51 0.26 -0.55 8.37 8.70 1xovA1 LEU 286 HA -0.03 0.11 0.70 -0.75 4.35 4.38 1xovA1 LEU 286 HB2 0.09 -0.04 -0.17 -0.04 1.64 1.47 1xovA1 LEU 286 HB3 0.04 0.05 -0.06 -0.04 1.64 1.62 1xovA1 LEU 286 HG -0.27 -0.01 -0.66 -0.04 1.64 0.67 1xovA1 LEU 286 HD13 -0.48 -0.01 -0.19 -0.04 0.93 0.21 1xovA1 LEU 286 HD23 -0.32 0.03 -0.03 -0.04 0.89 0.52 1xovA1 SER 287 H -0.01 0.19 0.18 -0.55 8.46 8.28 1xovA1 SER 287 HA -0.15 0.26 1.03 -0.75 4.49 4.87 1xovA1 SER 287 HB2 -0.12 -0.06 0.09 -0.04 3.95 3.83 1xovA1 SER 287 HB3 -0.26 0.09 0.08 -0.04 3.93 3.80 1xovA1 TRP 288 H -0.58 0.62 0.34 -0.55 7.97 7.81 1xovA1 TRP 288 HA 0.03 0.14 0.89 -0.75 4.62 4.92 1xovA1 TRP 288 HB2 0.16 0.01 -0.08 -0.04 3.23 3.28 1xovA1 TRP 288 HB3 0.06 -0.01 -0.40 -0.04 3.23 2.83 1xovA1 TRP 288 HD1 0.12 0.05 -0.51 -0.04 7.22 6.84 1xovA1 TRP 288 HE1 -0.16 0.01 -0.19 -0.04 10.20 9.82 1xovA1 TRP 288 HE3 -0.01 -0.07 -0.57 -0.04 7.59 6.90 1xovA1 TRP 288 HZ2 -0.07 0.03 -0.24 -0.04 7.44 7.12 1xovA1 TRP 288 HZ3 -0.01 0.00 -0.31 -0.04 7.13 6.77 1xovA1 TRP 288 HH2 0.01 -0.12 -0.35 -0.04 7.19 6.70 1xovA1 TYR 289 H 0.62 0.74 0.41 -0.55 8.29 9.51 1xovA1 TYR 289 HA 0.16 0.34 0.99 -0.75 4.56 5.30 1xovA1 TYR 289 HB2 0.33 -0.05 0.11 -0.04 3.06 3.41 1xovA1 TYR 289 HB3 0.18 0.07 -0.02 -0.04 2.98 3.18 1xovA1 TYR 289 HD2 0.29 0.12 -0.14 -0.04 7.15 7.37 1xovA1 TYR 289 HE2 0.10 -0.03 -0.32 -0.04 6.85 6.55 1xovA1 ASP 290 H 0.36 0.83 0.25 -0.55 8.40 9.29 1xovA1 ASP 290 HA 0.25 0.07 0.99 -0.75 4.63 5.19 1xovA1 ASP 290 HB2 0.34 0.02 -0.03 -0.04 2.71 3.00 1xovA1 ASP 290 HB3 0.25 0.11 0.21 -0.04 2.70 3.23 1xovA1 ASN 291 H 0.09 0.21 0.09 -0.55 8.53 8.37 1xovA1 ASN 291 HA 0.06 0.22 0.77 -0.75 4.76 5.06 1xovA1 ASN 291 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.85 1xovA1 ASN 291 HB3 -0.02 0.05 0.16 -0.04 2.79 2.94 1xovA1 ASN 291 HD21 -0.01 0.41 0.12 -0.04 7.03 7.52 1xovA1 ASN 291 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 1xovA1 LYS 292 H 0.03 0.04 -0.25 -0.55 8.42 7.68 1xovA1 LYS 292 HA -0.02 -0.03 0.29 -0.75 4.32 3.80 1xovA1 LYS 292 HB2 -0.01 0.21 -0.17 -0.04 1.87 1.86 1xovA1 LYS 292 HB3 -0.01 -0.00 0.17 -0.04 1.79 1.91 1xovA1 LYS 292 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 1xovA1 LYS 292 HG3 0.04 0.05 -0.22 -0.04 1.46 1.29 1xovA1 LYS 292 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1xovA1 LYS 292 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1xovA1 LYS 292 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1xovA1 LYS 292 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1xovA1 LYS 293 H -0.21 0.05 -0.14 -0.55 8.42 7.56 1xovA1 LYS 293 HA -0.16 0.22 0.59 -0.75 4.32 4.21 1xovA1 LYS 293 HB2 -0.92 -0.00 0.02 -0.04 1.87 0.93 1xovA1 LYS 293 HB3 -0.56 0.03 0.08 -0.04 1.79 1.30 1xovA1 LYS 293 HG2 -0.14 0.05 -0.04 -0.04 1.46 1.30 1xovA1 LYS 293 HG3 -0.16 -0.00 -0.16 -0.04 1.46 1.09 1xovA1 LYS 293 HD2 -0.19 -0.03 -0.05 -0.04 1.69 1.38 1xovA1 LYS 293 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.55 1xovA1 LYS 293 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.87 1xovA1 LYS 293 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 1xovA1 GLY 294 H -0.15 -0.01 -0.27 -0.55 8.43 7.45 1xovA1 GLY 294 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.75 1xovA1 GLY 294 HA3 -0.00 0.23 0.79 -0.51 4.01 4.51 1xovA1 TYR 295 H -0.37 0.16 0.03 -0.55 8.29 7.56 1xovA1 TYR 295 HA -0.01 0.01 0.59 -0.75 4.56 4.39 1xovA1 TYR 295 HB2 0.07 0.11 0.07 -0.04 3.06 3.27 1xovA1 TYR 295 HB3 -0.03 0.10 -0.07 -0.04 2.98 2.94 1xovA1 TYR 295 HD2 0.08 0.11 -0.39 -0.04 7.15 6.91 1xovA1 TYR 295 HE2 -0.07 0.03 -0.11 -0.04 6.85 6.66 1xovA1 LEU 296 H 0.20 0.70 0.25 -0.55 8.37 8.98 1xovA1 LEU 296 HA 0.24 0.17 0.92 -0.75 4.35 4.94 1xovA1 LEU 296 HB2 -0.00 -0.07 -0.08 -0.04 1.64 1.45 1xovA1 LEU 296 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 1xovA1 LEU 296 HG -0.07 -0.08 -0.27 -0.04 1.64 1.17 1xovA1 LEU 296 HD13 -0.76 0.05 -0.13 -0.04 0.93 0.05 1xovA1 LEU 296 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1xovA1 GLU 297 H 0.49 0.59 0.36 -0.55 8.60 9.49 1xovA1 GLU 297 HA 0.49 0.28 0.94 -0.75 4.29 5.25 1xovA1 GLU 297 HB2 0.46 -0.04 0.15 -0.04 2.09 2.63 1xovA1 GLU 297 HB3 0.29 0.03 -0.02 -0.04 1.99 2.26 1xovA1 GLU 297 HG2 0.69 0.07 -0.21 -0.04 2.34 2.85 1xovA1 GLU 297 HG3 0.32 -0.04 -0.17 -0.04 2.34 2.40 1xovA1 LEU 298 H 0.42 0.84 0.32 -0.55 8.37 9.40 1xovA1 LEU 298 HA 0.39 0.12 0.99 -0.75 4.35 5.09 1xovA1 LEU 298 HB2 0.37 -0.03 -0.07 -0.04 1.64 1.87 1xovA1 LEU 298 HB3 0.04 0.05 -0.09 -0.04 1.64 1.60 1xovA1 LEU 298 HG 0.36 0.03 -0.26 -0.04 1.64 1.72 1xovA1 LEU 298 HD13 0.24 -0.02 -0.42 -0.04 0.93 0.68 1xovA1 LEU 298 HD23 0.13 0.01 -0.20 -0.04 0.89 0.79 1xovA1 TRP 299 H 0.16 0.19 0.13 -0.55 7.97 7.90 1xovA1 TRP 299 HA -0.77 0.19 0.77 -0.75 4.62 4.06 1xovA1 TRP 299 HB2 -1.40 0.01 -0.05 -0.04 3.23 1.75 1xovA1 TRP 299 HB3 -0.29 -0.02 0.07 -0.04 3.23 2.96 1xovA1 TRP 299 HD1 -0.16 -0.03 -0.15 -0.04 7.22 6.83 1xovA1 TRP 299 HE1 -0.11 -0.03 -0.13 -0.04 10.20 9.89 1xovA1 TRP 299 HE3 -2.30 -0.00 -0.15 -0.04 7.59 5.10 1xovA1 TRP 299 HZ2 -0.07 0.00 -0.05 -0.04 7.44 7.28 1xovA1 TRP 299 HZ3 -0.30 0.04 0.04 -0.04 7.13 6.87 1xovA1 TRP 299 HH2 -0.04 0.07 -0.02 -0.04 7.19 7.16 1xovA1 TYR 300 H -0.81 0.65 0.14 -0.55 8.29 7.73 1xovA1 TYR 300 HA -0.52 0.15 0.92 -0.75 4.56 4.35 1xovA1 TYR 300 HB2 -0.45 0.18 0.14 -0.04 3.06 2.89 1xovA1 TYR 300 HB3 -0.38 -0.17 0.04 -0.04 2.98 2.43 1xovA1 TYR 300 HD2 -0.17 0.09 -0.10 -0.04 7.15 6.92 1xovA1 TYR 300 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.64 1xovA1 GLU 301 H -0.44 0.21 0.07 -0.55 8.60 7.89 1xovA1 GLU 301 HA -0.30 0.11 0.39 -0.75 4.29 3.74 1xovA1 GLU 301 HB2 -0.09 -0.04 0.11 -0.04 2.09 2.03 1xovA1 GLU 301 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 1xovA1 GLU 301 HG2 0.09 -0.01 0.03 -0.04 2.34 2.42 1xovA1 GLU 301 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 1xovA1 LYS 302 H -0.17 0.01 -0.23 -0.55 8.42 7.48 1xovA1 LYS 302 HA -0.08 0.18 0.58 -0.75 4.32 4.25 1xovA1 LYS 302 HB2 -0.09 -0.02 0.04 -0.04 1.87 1.76 1xovA1 LYS 302 HB3 -0.06 0.04 0.03 -0.04 1.79 1.76 1xovA1 LYS 302 HG2 -0.04 0.04 -0.02 -0.04 1.46 1.40 1xovA1 LYS 302 HG3 -0.06 -0.11 -0.03 -0.04 1.46 1.21 1xovA1 LYS 302 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1xovA1 LYS 302 HD3 -0.04 0.00 0.00 -0.04 1.68 1.60 1xovA1 LYS 302 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1xovA1 LYS 302 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1xovA1 ASP 303 H -0.26 0.05 -0.21 -0.55 8.40 7.43 1xovA1 ASP 303 HA -0.06 0.22 0.63 -0.75 4.63 4.67 1xovA1 ASP 303 HB2 -0.30 0.04 -0.08 -0.04 2.71 2.33 1xovA1 ASP 303 HB3 -0.02 0.02 -0.00 -0.04 2.70 2.66 1xovA1 GLY 304 H -0.56 0.42 0.09 -0.55 8.43 7.84 1xovA1 GLY 304 HA2 -0.53 0.05 0.33 -0.51 4.01 3.34 1xovA1 GLY 304 HA3 0.03 0.15 0.68 -0.51 4.01 4.36 1xovA1 TRP 305 H 0.43 0.17 0.21 -0.55 7.97 8.23 1xovA1 TRP 305 HA 0.27 0.14 0.64 -0.75 4.62 4.91 1xovA1 TRP 305 HB2 0.19 0.01 0.15 -0.04 3.23 3.54 1xovA1 TRP 305 HB3 -0.18 0.02 -0.06 -0.04 3.23 2.97 1xovA1 TRP 305 HD1 0.34 0.05 0.09 -0.04 7.22 7.66 1xovA1 TRP 305 HE1 -0.07 0.41 0.04 -0.04 10.20 10.55 1xovA1 TRP 305 HE3 0.14 0.12 -0.21 -0.04 7.59 7.59 1xovA1 TRP 305 HZ2 -0.27 -0.06 -0.11 -0.04 7.44 6.96 1xovA1 TRP 305 HZ3 0.34 0.00 -0.47 -0.04 7.13 6.96 1xovA1 TRP 305 HH2 -0.31 -0.05 -0.27 -0.04 7.19 6.52 1xovA1 TYR 306 H 0.35 0.70 0.43 -0.55 8.29 9.22 1xovA1 TYR 306 HA -0.01 0.22 0.80 -0.75 4.56 4.82 1xovA1 TYR 306 HB2 0.25 -0.04 -0.06 -0.04 3.06 3.18 1xovA1 TYR 306 HB3 0.09 -0.07 -0.10 -0.04 2.98 2.86 1xovA1 TYR 306 HD2 -0.07 0.04 -0.62 -0.04 7.15 6.45 1xovA1 TYR 306 HE2 -0.16 0.07 -0.29 -0.04 6.85 6.43 1xovA1 TYR 307 H 0.36 0.51 0.34 -0.55 8.29 8.96 1xovA1 TYR 307 HA 0.33 0.30 1.06 -0.75 4.56 5.50 1xovA1 TYR 307 HB2 0.06 0.01 -0.09 -0.04 3.06 3.00 1xovA1 TYR 307 HB3 0.07 0.04 0.01 -0.04 2.98 3.06 1xovA1 TYR 307 HD2 0.20 0.05 -0.32 -0.04 7.15 7.04 1xovA1 TYR 307 HE2 0.06 0.06 -0.23 -0.04 6.85 6.70 1xovA1 THR 308 H 0.32 0.43 0.29 -0.55 8.28 8.77 1xovA1 THR 308 HA 0.51 0.08 0.36 -0.75 4.39 4.59 1xovA1 THR 308 HB 0.21 0.03 0.03 -0.04 4.32 4.54 1xovA1 THR 308 HG23 0.01 0.03 -0.17 -0.04 1.22 1.06 1xovA1 ALA 309 H 0.30 0.18 0.19 -0.55 8.40 8.52 1xovA1 ALA 309 HA -0.10 0.17 0.58 -0.75 4.34 4.24 1xovA1 ALA 309 HB3 -0.82 0.03 0.14 -0.04 1.41 0.72 1xovA1 ASN 310 H -0.20 0.29 0.19 -0.55 8.53 8.27 1xovA1 ASN 310 HA -0.13 0.05 0.25 -0.75 4.76 4.19 1xovA1 ASN 310 HB2 -0.02 0.04 0.08 -0.04 2.88 2.93 1xovA1 ASN 310 HB3 -0.01 0.04 -0.00 -0.04 2.79 2.77 1xovA1 ASN 310 HD21 -0.00 -0.15 -0.17 -0.04 7.03 6.66 1xovA1 ASN 310 HD22 0.02 0.06 -0.04 -0.04 7.74 7.74 1xovA1 TYR 311 H -0.86 0.05 -0.33 -0.55 8.29 6.61 1xovA1 TYR 311 HA -0.04 0.18 0.43 -0.75 4.56 4.37 1xovA1 TYR 311 HB2 -0.08 -0.00 0.05 -0.04 3.06 2.98 1xovA1 TYR 311 HB3 -0.06 0.01 0.01 -0.04 2.98 2.90 1xovA1 TYR 311 HD2 -0.33 0.03 -0.19 -0.04 7.15 6.62 1xovA1 TYR 311 HE2 -0.78 0.13 0.05 -0.04 6.85 6.21 1xovA1 PHE 312 H -0.22 0.41 -0.32 -0.55 8.34 7.65 1xovA1 PHE 312 HA 0.07 0.16 0.74 -0.75 4.62 4.83 1xovA1 PHE 312 HB2 -0.14 0.06 0.10 -0.04 3.15 3.14 1xovA1 PHE 312 HB3 -0.06 0.01 0.05 -0.04 3.06 3.01 1xovA1 PHE 312 HD2 0.09 -0.02 0.11 -0.04 7.28 7.42 1xovA1 PHE 312 HE2 0.11 0.03 0.14 -0.04 7.38 7.61 1xovA1 PHE 312 HZ 0.55 -0.03 0.11 -0.04 7.32 7.91 1xovA1 LEU 313 H -0.20 0.30 -0.18 -0.55 8.37 7.75 1xovA1 LEU 313 HA -0.20 0.23 0.77 -0.75 4.35 4.41 1xovA1 LEU 313 HB2 -1.32 -0.00 -0.09 -0.04 1.64 0.18 1xovA1 LEU 313 HB3 -1.55 -0.01 -0.23 -0.04 1.64 -0.19 1xovA1 LEU 313 HG -0.32 -0.07 -0.43 -0.04 1.64 0.79 1xovA1 LEU 313 HD13 -0.54 -0.01 -0.28 -0.04 0.93 0.06 1xovA1 LEU 313 HD23 -0.19 0.04 -0.23 -0.04 0.89 0.47 1xovA1 LYS 314 H 0.02 0.60 0.08 -0.55 8.42 8.56 1xovA1 LYS 314 HA 0.19 0.24 0.56 -0.75 4.32 4.55 1xovA1 LYS 314 HB2 0.08 -0.00 -0.02 -0.04 1.87 1.89 1xovA1 LYS 314 HB3 0.10 0.00 0.03 -0.04 1.79 1.88 1xovA1 LYS 314 HG2 0.04 -0.03 -0.58 -0.04 1.46 0.85 1xovA1 LYS 314 HG3 0.06 -0.04 -0.12 -0.04 1.46 1.32 1xovA1 LYS 314 HD2 0.08 -0.08 0.01 -0.04 1.69 1.65 1xovA1 LYS 314 HD3 0.04 0.43 0.15 -0.04 1.68 2.26 1xovA1 LYS 314 HE2 0.06 0.02 -0.09 -0.04 2.99 2.94 1xovA1 LYS 314 HE3 0.06 -0.08 -0.05 -0.04 2.99 2.88