============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 6 1.000 22.789 17.519 5.530 -99.200 -91.000 TRP 9 1.040 24.412 21.852 0.095 -99.200 -91.000 TRP6 9 1.020 24.807 21.136 -2.126 -99.200 -91.000 PHE 27 1.000 24.568 12.503 2.524 -99.200 -91.000 PHE 34 1.000 21.775 17.571 0.115 -99.200 -91.000 PHE 35 1.000 16.765 23.984 3.495 -99.200 -91.000 PHE 45 1.000 19.434 33.797 2.921 -99.200 -91.000 TYR 64 0.840 22.066 30.366 6.898 -99.200 -91.000 TYR 69 0.840 20.312 29.595 17.118 -99.200 -91.000 TRP 77 1.040 13.150 23.919 14.108 -99.200 -91.000 TRP6 77 1.020 15.450 24.117 14.626 -99.200 -91.000 TYR 80 0.840 18.211 17.793 19.044 -99.200 -91.000 TRP 81 1.040 22.061 26.283 14.162 -99.200 -91.000 TRP6 81 1.020 20.735 27.215 12.435 -99.200 -91.000 HIS 104 0.900 29.614 13.365 32.092 -99.200 -91.000 PHE 117 1.000 24.051 19.340 20.857 -99.200 -91.000 PHE 135 1.000 43.860 19.245 28.557 -99.200 -91.000 TRP 142 1.040 51.670 25.976 33.737 -99.200 -91.000 TRP6 142 1.020 53.325 25.884 32.045 -99.200 -91.000 TYR 148 0.840 55.454 25.059 14.488 -99.200 -91.000 PHE 200 1.000 55.005 36.667 -3.350 -99.200 -91.000 PHE 205 1.000 47.409 33.323 3.932 -99.200 -91.000 TRP 216 1.040 47.380 39.573 14.752 -99.200 -91.000 TRP6 216 1.020 48.120 40.953 16.521 -99.200 -91.000 TRP 231 1.040 39.370 35.007 24.595 -99.200 -91.000 TRP6 231 1.020 37.339 34.028 23.881 -99.200 -91.000 TYR 234 0.840 41.822 30.571 30.583 -99.200 -91.000 HIS 263 0.900 45.356 24.614 11.594 -99.200 -91.000 PHE 267 1.000 50.238 20.815 22.121 -99.200 -91.000 HIS 287 0.900 40.998 11.080 25.032 -99.200 -91.000 TRP 290 1.040 39.884 8.498 14.902 -99.200 -91.000 TRP6 290 1.020 38.150 8.383 16.507 -99.200 -91.000 TYR 330 0.840 58.095 22.719 34.234 -99.200 -91.000 PHE 334 1.000 55.525 19.526 15.893 -99.200 -91.000 TRP 342 1.040 39.935 13.628 14.088 -99.200 -91.000 TRP6 342 1.020 37.868 12.879 14.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozaA1 MET 1 HA 0.01 0.02 0.23 -0.75 4.52 4.02 1ozaA1 MET 1 HB2 0.02 -0.07 -0.08 -0.04 2.15 1.97 1ozaA1 MET 1 HB3 0.02 -0.01 -0.10 -0.04 2.03 1.89 1ozaA1 MET 1 HG2 0.01 0.06 -0.03 -0.04 2.63 2.63 1ozaA1 MET 1 HG3 0.01 -0.07 -0.02 -0.04 2.56 2.44 1ozaA1 MET 1 HE3 0.02 -0.03 -0.11 -0.04 2.10 1.95 1ozaA1 LYS 2 H 0.01 0.20 0.17 -0.55 8.42 8.24 1ozaA1 LYS 2 HA 0.03 0.07 0.49 -0.75 4.32 4.15 1ozaA1 LYS 2 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 1ozaA1 LYS 2 HB3 0.02 -0.06 0.00 -0.04 1.79 1.71 1ozaA1 LYS 2 HG2 -0.01 0.08 0.18 -0.04 1.46 1.66 1ozaA1 LYS 2 HG3 -0.03 0.10 0.07 -0.04 1.46 1.56 1ozaA1 LYS 2 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 1ozaA1 LYS 2 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1ozaA1 LYS 2 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1ozaA1 LYS 2 HE3 -0.03 0.25 0.09 -0.04 2.99 3.26 1ozaA1 ASN 3 H 0.06 0.13 0.27 -0.55 8.53 8.43 1ozaA1 ASN 3 HA 0.04 0.26 0.88 -0.75 4.76 5.19 1ozaA1 ASN 3 HB2 0.08 -0.13 0.34 -0.04 2.88 3.14 1ozaA1 ASN 3 HB3 0.07 0.00 0.08 -0.04 2.79 2.89 1ozaA1 ASN 3 HD21 0.05 0.00 0.05 -0.04 7.03 7.09 1ozaA1 ASN 3 HD22 0.07 0.03 0.12 -0.04 7.74 7.92 1ozaA1 VAL 4 H 0.04 0.75 0.25 -0.55 8.24 8.72 1ozaA1 VAL 4 HA -0.06 0.28 1.18 -0.75 4.13 4.78 1ozaA1 VAL 4 HB 0.01 -0.07 -0.06 -0.04 2.12 1.96 1ozaA1 VAL 4 HG13 -0.53 -0.01 -0.23 -0.04 0.97 0.16 1ozaA1 VAL 4 HG23 -0.02 0.04 -0.32 -0.04 0.95 0.61 1ozaA1 GLY 5 H -0.14 0.72 0.45 -0.55 8.43 8.91 1ozaA1 GLY 5 HA2 0.16 0.33 0.98 -0.51 4.01 4.97 1ozaA1 GLY 5 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1ozaA1 PHE 6 H 0.30 0.59 0.41 -0.55 8.34 9.09 1ozaA1 PHE 6 HA -0.02 0.38 1.15 -0.75 4.62 5.38 1ozaA1 PHE 6 HB2 -0.19 -0.04 0.13 -0.04 3.15 3.01 1ozaA1 PHE 6 HB3 0.19 -0.11 -0.01 -0.04 3.06 3.09 1ozaA1 PHE 6 HD2 -0.24 -0.01 -0.12 -0.04 7.28 6.88 1ozaA1 PHE 6 HE2 -0.11 0.03 -0.13 -0.04 7.38 7.12 1ozaA1 PHE 6 HZ -0.12 0.06 -0.19 -0.04 7.32 7.03 1ozaA1 ILE 7 H 0.04 0.70 0.42 -0.55 8.25 8.86 1ozaA1 ILE 7 HA 0.20 0.20 0.98 -0.75 4.18 4.81 1ozaA1 ILE 7 HB -0.24 -0.08 0.14 -0.04 1.89 1.67 1ozaA1 ILE 7 HG12 -0.27 0.06 -0.07 -0.04 1.49 1.17 1ozaA1 ILE 7 HG13 -0.16 0.05 -0.15 -0.04 1.21 0.92 1ozaA1 ILE 7 HG23 -0.76 -0.02 -0.05 -0.04 0.93 0.06 1ozaA1 ILE 7 HD13 -0.37 -0.01 -0.35 -0.04 0.88 0.11 1ozaA1 GLY 8 H -0.08 0.27 0.16 -0.55 8.43 8.23 1ozaA1 GLY 8 HA2 -0.19 0.07 0.35 -0.51 4.01 3.72 1ozaA1 GLY 8 HA3 -0.09 -0.00 0.30 -0.51 4.01 3.71 1ozaA1 TRP 9 H 0.11 0.20 -0.27 -0.55 7.97 7.46 1ozaA1 TRP 9 HA 0.07 0.05 0.30 -0.75 4.62 4.30 1ozaA1 TRP 9 HB2 0.12 0.10 0.03 -0.04 3.23 3.43 1ozaA1 TRP 9 HB3 0.24 0.03 -0.07 -0.04 3.23 3.40 1ozaA1 TRP 9 HD1 0.24 -0.04 -0.24 -0.04 7.22 7.14 1ozaA1 TRP 9 HE1 0.19 0.48 0.19 -0.04 10.20 11.02 1ozaA1 TRP 9 HE3 -0.09 -0.00 -0.21 -0.04 7.59 7.25 1ozaA1 TRP 9 HZ2 -0.04 0.06 -0.06 -0.04 7.44 7.36 1ozaA1 TRP 9 HZ3 -0.20 0.02 -0.07 -0.04 7.13 6.85 1ozaA1 TRP 9 HH2 -0.18 0.04 -0.05 -0.04 7.19 6.96 1ozaA1 ARG 10 H -0.60 -0.07 -0.51 -0.55 8.46 6.72 1ozaA1 ARG 10 HA -0.24 0.29 0.84 -0.75 4.34 4.47 1ozaA1 ARG 10 HB2 -0.64 -0.10 0.01 -0.04 1.90 1.12 1ozaA1 ARG 10 HB3 -0.38 0.03 0.09 -0.04 1.80 1.50 1ozaA1 ARG 10 HG2 -0.92 0.11 -0.07 -0.04 1.67 0.75 1ozaA1 ARG 10 HG3 -2.65 -0.05 -0.11 -0.04 1.67 -1.18 1ozaA1 ARG 10 HD2 -0.51 0.07 -0.02 -0.04 3.22 2.72 1ozaA1 ARG 10 HD3 -0.57 -0.06 -0.00 -0.04 3.22 2.55 1ozaA1 GLY 11 H -0.14 0.26 -0.17 -0.55 8.43 7.82 1ozaA1 GLY 11 HA2 -0.09 0.15 0.56 -0.51 4.01 4.12 1ozaA1 GLY 11 HA3 -0.07 0.03 0.38 -0.51 4.01 3.84 1ozaA1 MET 12 H -0.03 0.11 0.20 -0.55 8.47 8.20 1ozaA1 MET 12 HA -0.01 0.19 0.43 -0.75 4.52 4.38 1ozaA1 MET 12 HB2 -0.01 -0.00 0.20 -0.04 2.15 2.29 1ozaA1 MET 12 HB3 -0.01 -0.06 0.22 -0.04 2.03 2.14 1ozaA1 MET 12 HG2 -0.00 0.02 -0.16 -0.04 2.63 2.44 1ozaA1 MET 12 HG3 -0.01 0.07 0.05 -0.04 2.56 2.63 1ozaA1 MET 12 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1ozaA1 VAL 13 H 0.00 0.11 0.04 -0.55 8.24 7.84 1ozaA1 VAL 13 HA 0.00 0.09 0.42 -0.75 4.13 3.89 1ozaA1 VAL 13 HB 0.02 -0.00 0.12 -0.04 2.12 2.21 1ozaA1 VAL 13 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1ozaA1 VAL 13 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1ozaA1 GLY 14 H 0.02 0.04 -0.27 -0.55 8.43 7.67 1ozaA1 GLY 14 HA2 0.10 0.04 0.34 -0.51 4.01 3.98 1ozaA1 GLY 14 HA3 0.09 0.18 0.26 -0.51 4.01 4.02 1ozaA1 SER 15 H 0.03 0.49 -0.47 -0.55 8.46 7.96 1ozaA1 SER 15 HA 0.10 0.13 0.46 -0.75 4.49 4.43 1ozaA1 SER 15 HB2 0.01 0.06 0.15 -0.04 3.95 4.12 1ozaA1 SER 15 HB3 0.02 -0.07 0.00 -0.04 3.93 3.84 1ozaA1 VAL 16 H 0.02 0.43 -0.12 -0.55 8.24 8.01 1ozaA1 VAL 16 HA 0.00 0.04 0.47 -0.75 4.13 3.89 1ozaA1 VAL 16 HB -0.01 0.12 0.19 -0.04 2.12 2.38 1ozaA1 VAL 16 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1ozaA1 VAL 16 HG23 -0.01 0.03 0.04 -0.04 0.95 0.96 1ozaA1 LEU 17 H 0.04 0.42 -0.26 -0.55 8.37 8.02 1ozaA1 LEU 17 HA -0.01 0.00 0.40 -0.75 4.35 3.98 1ozaA1 LEU 17 HB2 0.04 -0.04 0.08 -0.04 1.64 1.69 1ozaA1 LEU 17 HB3 0.11 0.17 0.17 -0.04 1.64 2.05 1ozaA1 LEU 17 HG 0.09 0.03 -0.28 -0.04 1.64 1.44 1ozaA1 LEU 17 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1ozaA1 LEU 17 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 1ozaA1 MET 18 H 0.11 0.58 -0.05 -0.55 8.47 8.57 1ozaA1 MET 18 HA 0.18 0.01 0.38 -0.75 4.52 4.34 1ozaA1 MET 18 HB2 0.13 0.10 0.19 -0.04 2.15 2.53 1ozaA1 MET 18 HB3 0.11 -0.03 0.03 -0.04 2.03 2.10 1ozaA1 MET 18 HG2 0.27 0.22 0.12 -0.04 2.63 3.21 1ozaA1 MET 18 HG3 0.35 0.03 0.04 -0.04 2.56 2.94 1ozaA1 MET 18 HE3 0.13 -0.01 -0.12 -0.04 2.10 2.05 1ozaA1 ASP 19 H 0.05 0.55 -0.18 -0.55 8.40 8.27 1ozaA1 ASP 19 HA 0.04 0.03 0.43 -0.75 4.63 4.37 1ozaA1 ASP 19 HB2 0.01 0.07 0.19 -0.04 2.71 2.94 1ozaA1 ASP 19 HB3 0.00 -0.03 0.01 -0.04 2.70 2.65 1ozaA1 ARG 20 H -0.01 0.61 -0.11 -0.55 8.46 8.40 1ozaA1 ARG 20 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1ozaA1 ARG 20 HB2 -0.07 0.08 0.14 -0.04 1.90 2.02 1ozaA1 ARG 20 HB3 -0.10 -0.03 -0.04 -0.04 1.80 1.58 1ozaA1 ARG 20 HG2 -0.07 0.10 0.06 -0.04 1.67 1.72 1ozaA1 ARG 20 HG3 -0.13 -0.12 -0.06 -0.04 1.67 1.31 1ozaA1 ARG 20 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.13 1ozaA1 ARG 20 HD3 -0.12 -0.05 -0.05 -0.04 3.22 2.96 1ozaA1 MET 21 H -0.03 0.71 -0.11 -0.55 8.47 8.48 1ozaA1 MET 21 HA -0.15 0.03 0.39 -0.75 4.52 4.04 1ozaA1 MET 21 HB2 -0.17 0.12 0.12 -0.04 2.15 2.18 1ozaA1 MET 21 HB3 -0.84 -0.09 -0.06 -0.04 2.03 1.00 1ozaA1 MET 21 HG2 -0.24 -0.00 -0.03 -0.04 2.63 2.32 1ozaA1 MET 21 HG3 -0.12 0.05 0.00 -0.04 2.56 2.45 1ozaA1 MET 21 HE3 -0.61 -0.00 -0.18 -0.04 2.10 1.27 1ozaA1 SER 22 H 0.11 0.58 -0.19 -0.55 8.46 8.42 1ozaA1 SER 22 HA 0.22 -0.04 0.46 -0.75 4.49 4.38 1ozaA1 SER 22 HB2 0.07 0.10 0.19 -0.04 3.95 4.28 1ozaA1 SER 22 HB3 0.06 -0.03 0.03 -0.04 3.93 3.94 1ozaA1 GLN 23 H 0.02 0.60 -0.04 -0.55 8.47 8.51 1ozaA1 GLN 23 HA 0.01 0.00 0.39 -0.75 4.36 4.01 1ozaA1 GLN 23 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 1ozaA1 GLN 23 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.96 1ozaA1 GLN 23 HG2 0.00 -0.05 0.07 -0.04 2.40 2.37 1ozaA1 GLN 23 HG3 0.01 0.20 0.14 -0.04 2.39 2.70 1ozaA1 GLN 23 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 1ozaA1 GLN 23 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1ozaA1 GLU 24 H -0.02 0.39 -0.35 -0.55 8.60 8.07 1ozaA1 GLU 24 HA 0.00 0.13 0.67 -0.75 4.29 4.34 1ozaA1 GLU 24 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.02 1ozaA1 GLU 24 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.02 1ozaA1 GLU 24 HG2 -0.04 0.17 0.02 -0.04 2.34 2.45 1ozaA1 GLU 24 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.16 1ozaA1 ASN 25 H 0.02 0.45 -0.44 -0.55 8.53 8.01 1ozaA1 ASN 25 HA 0.06 -0.01 0.38 -0.75 4.76 4.44 1ozaA1 ASN 25 HB2 0.01 0.17 -0.22 -0.04 2.88 2.79 1ozaA1 ASN 25 HB3 0.02 -0.09 0.25 -0.04 2.79 2.93 1ozaA1 ASN 25 HD21 0.02 -0.03 0.02 -0.04 7.03 7.01 1ozaA1 ASN 25 HD22 0.03 -0.06 0.06 -0.04 7.74 7.73 1ozaA1 ASP 26 H -0.09 0.63 -0.07 -0.55 8.40 8.32 1ozaA1 ASP 26 HA -0.08 0.15 0.36 -0.75 4.63 4.31 1ozaA1 ASP 26 HB2 -0.39 -0.09 0.03 -0.04 2.71 2.23 1ozaA1 ASP 26 HB3 -0.23 0.00 -0.05 -0.04 2.70 2.39 1ozaA1 PHE 27 H -0.02 0.10 -0.31 -0.55 8.34 7.56 1ozaA1 PHE 27 HA -0.01 0.11 0.39 -0.75 4.62 4.36 1ozaA1 PHE 27 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 1ozaA1 PHE 27 HB3 -0.03 0.07 0.05 -0.04 3.06 3.11 1ozaA1 PHE 27 HD2 -0.08 0.06 -0.08 -0.04 7.28 7.14 1ozaA1 PHE 27 HE2 -0.38 0.02 -0.06 -0.04 7.38 6.92 1ozaA1 PHE 27 HZ -0.23 -0.06 -0.04 -0.04 7.32 6.94 1ozaA1 GLU 28 H 0.07 0.34 -0.41 -0.55 8.60 8.05 1ozaA1 GLU 28 HA 0.06 0.13 0.61 -0.75 4.29 4.34 1ozaA1 GLU 28 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1ozaA1 GLU 28 HB3 0.04 -0.09 0.08 -0.04 1.99 1.98 1ozaA1 GLU 28 HG2 0.02 0.47 0.15 -0.04 2.34 2.95 1ozaA1 GLU 28 HG3 0.01 0.02 -0.20 -0.04 2.34 2.13 1ozaA1 ASN 29 H 0.01 0.32 -0.46 -0.55 8.53 7.85 1ozaA1 ASN 29 HA 0.01 0.17 0.85 -0.75 4.76 5.03 1ozaA1 ASN 29 HB2 -0.03 0.09 0.04 -0.04 2.88 2.94 1ozaA1 ASN 29 HB3 -0.01 0.00 0.13 -0.04 2.79 2.86 1ozaA1 ASN 29 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1ozaA1 ASN 29 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.64 1ozaA1 LEU 30 H 0.05 0.38 -0.20 -0.55 8.37 8.05 1ozaA1 LEU 30 HA 0.03 0.11 0.53 -0.75 4.35 4.26 1ozaA1 LEU 30 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.58 1ozaA1 LEU 30 HB3 0.01 0.12 -0.21 -0.04 1.64 1.52 1ozaA1 LEU 30 HG 0.02 0.02 -0.10 -0.04 1.64 1.54 1ozaA1 LEU 30 HD13 0.19 -0.02 -0.44 -0.04 0.93 0.62 1ozaA1 LEU 30 HD23 -0.02 -0.03 -0.24 -0.04 0.89 0.56 1ozaA1 ASN 31 H 0.04 0.70 0.17 -0.55 8.53 8.90 1ozaA1 ASN 31 HA 0.05 0.17 0.82 -0.75 4.76 5.05 1ozaA1 ASN 31 HB2 0.03 0.03 -0.01 -0.04 2.88 2.89 1ozaA1 ASN 31 HB3 0.03 0.09 0.18 -0.04 2.79 3.05 1ozaA1 ASN 31 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.87 1ozaA1 ASN 31 HD22 0.03 -0.04 0.02 -0.04 7.74 7.70 1ozaA1 PRO 32 HA 0.13 0.25 0.73 -0.51 4.44 5.04 1ozaA1 PRO 32 HB2 -0.71 -0.08 -0.07 -0.04 2.28 1.38 1ozaA1 PRO 32 HB3 0.15 -0.00 -0.01 -0.04 2.02 2.12 1ozaA1 PRO 32 HG2 -0.03 -0.03 0.15 -0.04 2.03 2.08 1ozaA1 PRO 32 HG3 0.04 -0.00 0.07 -0.04 2.03 2.09 1ozaA1 PRO 32 HD2 0.04 0.08 0.31 -0.04 3.68 4.07 1ozaA1 PRO 32 HD3 0.15 0.40 0.10 -0.04 3.65 4.27 1ozaA1 VAL 33 H -0.03 0.78 0.39 -0.55 8.24 8.83 1ozaA1 VAL 33 HA -0.15 0.13 0.88 -0.75 4.13 4.24 1ozaA1 VAL 33 HB 0.10 -0.05 0.04 -0.04 2.12 2.16 1ozaA1 VAL 33 HG13 -0.29 -0.01 -0.11 -0.04 0.97 0.52 1ozaA1 VAL 33 HG23 -0.00 0.04 -0.21 -0.04 0.95 0.74 1ozaA1 PHE 34 H -0.07 0.20 0.14 -0.55 8.34 8.06 1ozaA1 PHE 34 HA 0.04 0.08 0.99 -0.75 4.62 4.98 1ozaA1 PHE 34 HB2 -0.31 0.03 0.12 -0.04 3.15 2.95 1ozaA1 PHE 34 HB3 -0.52 0.00 0.06 -0.04 3.06 2.57 1ozaA1 PHE 34 HD2 -1.06 -0.01 -0.00 -0.04 7.28 6.17 1ozaA1 PHE 34 HE2 -0.63 0.03 -0.06 -0.04 7.38 6.67 1ozaA1 PHE 34 HZ -0.83 0.02 -0.06 -0.04 7.32 6.41 1ozaA1 PHE 35 H 0.63 0.46 0.41 -0.55 8.34 9.28 1ozaA1 PHE 35 HA 0.16 0.35 0.96 -0.75 4.62 5.33 1ozaA1 PHE 35 HB2 0.09 -0.04 0.05 -0.04 3.15 3.21 1ozaA1 PHE 35 HB3 0.03 -0.12 -0.04 -0.04 3.06 2.88 1ozaA1 PHE 35 HD2 0.03 0.02 -0.41 -0.04 7.28 6.87 1ozaA1 PHE 35 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.20 1ozaA1 PHE 35 HZ -0.02 0.12 -0.26 -0.04 7.32 7.13 1ozaA1 THR 36 H 0.22 0.56 0.36 -0.55 8.28 8.87 1ozaA1 THR 36 HA 0.06 -0.00 0.79 -0.75 4.39 4.48 1ozaA1 THR 36 HB 0.17 0.13 -0.13 -0.04 4.32 4.45 1ozaA1 THR 36 HG23 0.09 0.10 -0.13 -0.04 1.22 1.24 1ozaA1 THR 37 H -0.03 0.11 0.23 -0.55 8.28 8.04 1ozaA1 THR 37 HA 0.04 0.10 0.79 -0.75 4.39 4.56 1ozaA1 THR 37 HB 0.22 0.07 0.10 -0.04 4.32 4.67 1ozaA1 THR 37 HG23 -0.20 -0.01 -0.00 -0.04 1.22 0.97 1ozaA1 SER 38 H 0.03 -0.06 0.01 -0.55 8.46 7.89 1ozaA1 SER 38 HA 0.05 0.08 0.50 -0.75 4.49 4.38 1ozaA1 SER 38 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1ozaA1 SER 38 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 1ozaA1 GLN 39 H 0.04 0.10 0.14 -0.55 8.47 8.20 1ozaA1 GLN 39 HA 0.06 0.27 0.79 -0.75 4.36 4.72 1ozaA1 GLN 39 HB2 0.04 -0.04 0.07 -0.04 2.15 2.18 1ozaA1 GLN 39 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 1ozaA1 GLN 39 HG2 0.08 0.06 -0.05 -0.04 2.40 2.45 1ozaA1 GLN 39 HG3 0.08 0.01 -0.10 -0.04 2.39 2.34 1ozaA1 GLN 39 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 1ozaA1 GLN 39 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 1ozaA1 ALA 40 H 0.03 -0.05 -0.22 -0.55 8.40 7.61 1ozaA1 ALA 40 HA 0.02 0.15 0.28 -0.75 4.34 4.03 1ozaA1 ALA 40 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1ozaA1 LEU 55 HA -0.04 -0.03 0.24 -0.75 4.35 3.76 1ozaA1 LEU 55 HB2 0.09 -0.09 -0.03 -0.04 1.64 1.57 1ozaA1 LEU 55 HB3 0.05 0.14 -0.01 -0.04 1.64 1.79 1ozaA1 LEU 55 HG 0.05 0.02 0.01 -0.04 1.64 1.68 1ozaA1 LEU 55 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 1ozaA1 LEU 55 HD23 0.38 -0.04 -0.20 -0.04 0.89 0.99 1ozaA1 LYS 56 H -0.25 0.25 0.19 -0.55 8.42 8.05 1ozaA1 LYS 56 HA -0.02 0.14 0.66 -0.75 4.32 4.34 1ozaA1 LYS 56 HB2 -0.76 0.01 0.00 -0.04 1.87 1.09 1ozaA1 LYS 56 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1ozaA1 LYS 56 HG2 -0.06 0.01 -0.01 -0.04 1.46 1.35 1ozaA1 LYS 56 HG3 -0.20 0.01 -0.01 -0.04 1.46 1.22 1ozaA1 LYS 56 HD2 -0.34 0.02 -0.06 -0.04 1.69 1.26 1ozaA1 LYS 56 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1ozaA1 LYS 56 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1ozaA1 LYS 56 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.84 1ozaA1 SER 57 H 0.12 0.12 0.18 -0.55 8.46 8.33 1ozaA1 SER 57 HA 0.15 0.31 0.69 -0.75 4.49 4.88 1ozaA1 SER 57 HB2 0.15 0.16 0.11 -0.04 3.95 4.32 1ozaA1 SER 57 HB3 0.16 -0.03 0.18 -0.04 3.93 4.20 1ozaA1 ALA 58 H 0.03 0.72 0.31 -0.55 8.40 8.91 1ozaA1 ALA 58 HA 0.03 0.11 0.31 -0.75 4.34 4.04 1ozaA1 ALA 58 HB3 -0.38 -0.04 -0.06 -0.04 1.41 0.90 1ozaA1 PHE 59 H 0.07 0.04 -0.47 -0.55 8.34 7.42 1ozaA1 PHE 59 HA 0.10 0.19 0.68 -0.75 4.62 4.85 1ozaA1 PHE 59 HB2 0.09 0.02 -0.02 -0.04 3.15 3.20 1ozaA1 PHE 59 HB3 0.06 0.04 0.10 -0.04 3.06 3.21 1ozaA1 PHE 59 HD2 0.09 0.06 -0.02 -0.04 7.28 7.37 1ozaA1 PHE 59 HE2 0.15 0.03 0.00 -0.04 7.38 7.52 1ozaA1 PHE 59 HZ 0.15 -0.04 -0.03 -0.04 7.32 7.36 1ozaA1 ASP 60 H 0.18 0.50 -0.29 -0.55 8.40 8.24 1ozaA1 ASP 60 HA 0.12 0.10 0.64 -0.75 4.63 4.74 1ozaA1 ASP 60 HB2 0.15 -0.03 0.14 -0.04 2.71 2.93 1ozaA1 ASP 60 HB3 0.19 0.10 0.23 -0.04 2.70 3.18 1ozaA1 ILE 61 H 0.06 0.35 0.14 -0.55 8.25 8.25 1ozaA1 ILE 61 HA -0.04 0.07 0.25 -0.75 4.18 3.71 1ozaA1 ILE 61 HB 0.01 -0.03 0.09 -0.04 1.89 1.91 1ozaA1 ILE 61 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 1ozaA1 ILE 61 HG13 0.04 0.12 0.08 -0.04 1.21 1.40 1ozaA1 ILE 61 HG23 -0.05 0.03 -0.18 -0.04 0.93 0.70 1ozaA1 ILE 61 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.83 1ozaA1 GLU 62 H 0.03 0.08 -0.14 -0.55 8.60 8.03 1ozaA1 GLU 62 HA 0.02 0.14 0.37 -0.75 4.29 4.07 1ozaA1 GLU 62 HB2 0.05 -0.07 0.02 -0.04 2.09 2.05 1ozaA1 GLU 62 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1ozaA1 GLU 62 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1ozaA1 GLU 62 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 1ozaA1 GLU 63 H 0.08 0.11 -0.36 -0.55 8.60 7.89 1ozaA1 GLU 63 HA 0.10 0.10 0.44 -0.75 4.29 4.17 1ozaA1 GLU 63 HB2 0.24 0.17 0.11 -0.04 2.09 2.56 1ozaA1 GLU 63 HB3 0.28 0.01 -0.06 -0.04 1.99 2.18 1ozaA1 GLU 63 HG2 0.10 -0.09 0.02 -0.04 2.34 2.32 1ozaA1 GLU 63 HG3 0.11 -0.05 0.04 -0.04 2.34 2.39 1ozaA1 LEU 64 H 0.01 0.36 -0.13 -0.55 8.37 8.06 1ozaA1 LEU 64 HA -0.11 0.01 0.36 -0.75 4.35 3.86 1ozaA1 LEU 64 HB2 -0.21 0.11 0.05 -0.04 1.64 1.55 1ozaA1 LEU 64 HB3 -0.37 -0.03 -0.06 -0.04 1.64 1.14 1ozaA1 LEU 64 HG -0.15 0.11 -0.11 -0.04 1.64 1.44 1ozaA1 LEU 64 HD13 -0.10 0.03 -0.19 -0.04 0.93 0.64 1ozaA1 LEU 64 HD23 -0.95 -0.03 -0.11 -0.04 0.89 -0.23 1ozaA1 LYS 65 H -0.08 0.41 -0.30 -0.55 8.42 7.90 1ozaA1 LYS 65 HA -0.33 0.04 0.34 -0.75 4.32 3.62 1ozaA1 LYS 65 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 1ozaA1 LYS 65 HB3 0.05 0.11 0.06 -0.04 1.79 1.96 1ozaA1 LYS 65 HG2 0.21 0.03 -0.05 -0.04 1.46 1.61 1ozaA1 LYS 65 HG3 0.29 -0.05 0.06 -0.04 1.46 1.71 1ozaA1 LYS 65 HD2 0.12 0.11 -0.04 -0.04 1.69 1.84 1ozaA1 LYS 65 HD3 0.07 -0.06 0.00 -0.04 1.68 1.65 1ozaA1 LYS 65 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 1ozaA1 LYS 65 HE3 0.06 -0.03 0.01 -0.04 2.99 2.98 1ozaA1 LYS 66 H 0.07 0.26 -0.50 -0.55 8.42 7.69 1ozaA1 LYS 66 HA 0.13 0.06 0.45 -0.75 4.32 4.21 1ozaA1 LYS 66 HB2 0.10 0.11 0.05 -0.04 1.87 2.08 1ozaA1 LYS 66 HB3 0.08 -0.06 0.10 -0.04 1.79 1.87 1ozaA1 LYS 66 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 1ozaA1 LYS 66 HG3 0.07 0.23 0.12 -0.04 1.46 1.84 1ozaA1 LYS 66 HD2 0.07 -0.03 0.04 -0.04 1.69 1.73 1ozaA1 LYS 66 HD3 0.06 -0.02 0.01 -0.04 1.68 1.68 1ozaA1 LYS 66 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 1ozaA1 LYS 66 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.89 1ozaA1 LEU 67 H 0.14 0.35 -0.44 -0.55 8.37 7.87 1ozaA1 LEU 67 HA 0.15 0.08 0.72 -0.75 4.35 4.54 1ozaA1 LEU 67 HB2 0.12 0.07 -0.02 -0.04 1.64 1.77 1ozaA1 LEU 67 HB3 0.12 0.04 0.07 -0.04 1.64 1.82 1ozaA1 LEU 67 HG 0.14 0.09 -0.04 -0.04 1.64 1.79 1ozaA1 LEU 67 HD13 0.15 -0.05 -0.01 -0.04 0.93 0.98 1ozaA1 LEU 67 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.72 1ozaA1 ASP 68 H 0.15 0.40 0.41 -0.55 8.40 8.81 1ozaA1 ASP 68 HA 0.19 0.14 0.69 -0.75 4.63 4.89 1ozaA1 ASP 68 HB2 0.10 -0.01 0.17 -0.04 2.71 2.93 1ozaA1 ASP 68 HB3 0.12 0.04 0.15 -0.04 2.70 2.96 1ozaA1 ILE 69 H 0.16 0.38 0.28 -0.55 8.25 8.52 1ozaA1 ILE 69 HA 0.38 0.31 0.95 -0.75 4.18 5.05 1ozaA1 ILE 69 HB -0.02 -0.07 -0.04 -0.04 1.89 1.72 1ozaA1 ILE 69 HG12 0.17 0.05 -0.04 -0.04 1.49 1.62 1ozaA1 ILE 69 HG13 0.12 -0.11 -0.66 -0.04 1.21 0.51 1ozaA1 ILE 69 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.65 1ozaA1 ILE 69 HD13 -0.09 0.02 -0.19 -0.04 0.88 0.58 1ozaA1 ILE 70 H 0.17 0.73 0.34 -0.55 8.25 8.94 1ozaA1 ILE 70 HA -0.29 0.17 1.07 -0.75 4.18 4.37 1ozaA1 ILE 70 HB -0.29 0.03 0.12 -0.04 1.89 1.70 1ozaA1 ILE 70 HG12 -0.29 -0.04 -0.01 -0.04 1.49 1.11 1ozaA1 ILE 70 HG13 -0.06 0.07 -0.43 -0.04 1.21 0.75 1ozaA1 ILE 70 HG23 -0.77 -0.05 -0.23 -0.04 0.93 -0.15 1ozaA1 ILE 70 HD13 -0.46 0.01 -0.12 -0.04 0.88 0.27 1ozaA1 VAL 71 H -0.50 0.88 0.34 -0.55 8.24 8.41 1ozaA1 VAL 71 HA -0.31 0.28 1.03 -0.75 4.13 4.38 1ozaA1 VAL 71 HB -0.61 -0.02 0.16 -0.04 2.12 1.61 1ozaA1 VAL 71 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1ozaA1 VAL 71 HG23 -0.35 0.02 -0.15 -0.04 0.95 0.43 1ozaA1 THR 72 H -0.30 0.78 0.40 -0.55 8.28 8.61 1ozaA1 THR 72 HA -0.12 0.24 1.26 -0.75 4.39 5.02 1ozaA1 THR 72 HB -0.36 0.13 -0.12 -0.04 4.32 3.93 1ozaA1 THR 72 HG23 -0.20 0.03 0.03 -0.04 1.22 1.04 1ozaA1 CYS 73 H -0.02 0.69 0.30 -0.55 8.50 8.93 1ozaA1 CYS 73 HA 0.03 0.07 0.78 -0.75 4.58 4.69 1ozaA1 CYS 73 HB2 0.05 0.12 -0.01 -0.04 2.97 3.09 1ozaA1 CYS 73 HB3 0.03 -0.13 0.12 -0.04 2.97 2.95 1ozaA1 GLN 74 H -0.06 0.10 -0.01 -0.55 8.47 7.96 1ozaA1 GLN 74 HA -0.09 0.06 0.50 -0.75 4.36 4.08 1ozaA1 GLN 74 HB2 -0.38 -0.06 -0.08 -0.04 2.15 1.59 1ozaA1 GLN 74 HB3 -0.23 0.03 0.04 -0.04 2.02 1.82 1ozaA1 GLN 74 HG2 -0.71 0.07 -0.04 -0.04 2.40 1.68 1ozaA1 GLN 74 HG3 -0.05 -0.02 -0.17 -0.04 2.39 2.12 1ozaA1 GLN 74 HE21 -0.07 0.01 0.06 -0.04 6.97 6.93 1ozaA1 GLN 74 HE22 -0.00 0.02 0.01 -0.04 7.69 7.69 1ozaA1 GLY 75 H 0.11 0.08 -0.12 -0.55 8.43 7.95 1ozaA1 GLY 75 HA2 0.08 0.07 0.27 -0.51 4.01 3.91 1ozaA1 GLY 75 HA3 0.08 0.28 0.91 -0.51 4.01 4.77 1ozaA1 GLY 76 H 0.08 0.24 0.17 -0.55 8.43 8.38 1ozaA1 GLY 76 HA2 0.10 0.02 0.40 -0.51 4.01 4.02 1ozaA1 GLY 76 HA3 0.07 0.14 0.36 -0.51 4.01 4.07 1ozaA1 ASP 77 H 0.09 0.11 -0.08 -0.55 8.40 7.98 1ozaA1 ASP 77 HA 0.07 0.15 0.36 -0.75 4.63 4.45 1ozaA1 ASP 77 HB2 0.12 -0.06 0.03 -0.04 2.71 2.76 1ozaA1 ASP 77 HB3 0.09 0.11 -0.02 -0.04 2.70 2.83 1ozaA1 TYR 78 H 0.25 0.03 -0.38 -0.55 8.29 7.64 1ozaA1 TYR 78 HA 0.17 0.12 0.34 -0.75 4.56 4.44 1ozaA1 TYR 78 HB2 0.10 -0.00 -0.04 -0.04 3.06 3.07 1ozaA1 TYR 78 HB3 0.11 0.06 -0.01 -0.04 2.98 3.09 1ozaA1 TYR 78 HD2 0.13 -0.02 -0.12 -0.04 7.15 7.10 1ozaA1 TYR 78 HE2 -0.23 0.05 -0.16 -0.04 6.85 6.47 1ozaA1 THR 79 H 0.26 0.38 -0.10 -0.55 8.28 8.26 1ozaA1 THR 79 HA 0.18 0.02 0.41 -0.75 4.39 4.24 1ozaA1 THR 79 HB 0.13 0.00 0.12 -0.04 4.32 4.53 1ozaA1 THR 79 HG23 -0.10 0.02 -0.18 -0.04 1.22 0.92 1ozaA1 ASN 80 H 0.04 0.59 -0.09 -0.55 8.53 8.52 1ozaA1 ASN 80 HA -0.02 0.04 0.30 -0.75 4.76 4.34 1ozaA1 ASN 80 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 1ozaA1 ASN 80 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 1ozaA1 ASN 80 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.88 1ozaA1 ASN 80 HD22 0.03 -0.04 -0.12 -0.04 7.74 7.57 1ozaA1 GLU 81 H -0.04 0.17 -0.65 -0.55 8.60 7.54 1ozaA1 GLU 81 HA -0.03 0.13 0.69 -0.75 4.29 4.33 1ozaA1 GLU 81 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 1ozaA1 GLU 81 HB3 -0.02 -0.00 0.17 -0.04 1.99 2.10 1ozaA1 GLU 81 HG2 0.00 0.01 -0.14 -0.04 2.34 2.16 1ozaA1 GLU 81 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1ozaA1 VAL 82 H -0.26 0.52 0.16 -0.55 8.24 8.11 1ozaA1 VAL 82 HA -0.10 0.13 0.68 -0.75 4.13 4.08 1ozaA1 VAL 82 HB -0.10 0.01 -0.00 -0.04 2.12 1.98 1ozaA1 VAL 82 HG13 -0.19 0.03 0.00 -0.04 0.97 0.76 1ozaA1 VAL 82 HG23 -0.33 0.06 -0.05 -0.04 0.95 0.59 1ozaA1 TYR 83 H -0.24 0.34 0.09 -0.55 8.29 7.93 1ozaA1 TYR 83 HA -0.93 0.01 0.31 -0.75 4.56 3.19 1ozaA1 TYR 83 HB2 -1.05 -0.14 0.11 -0.04 3.06 1.94 1ozaA1 TYR 83 HB3 -0.45 0.16 0.06 -0.04 2.98 2.71 1ozaA1 TYR 83 HD2 -1.15 -0.01 -0.10 -0.04 7.15 5.86 1ozaA1 TYR 83 HE2 -0.17 0.04 -0.10 -0.04 6.85 6.58 1ozaA1 PRO 84 HA -0.31 0.05 0.36 -0.51 4.44 4.04 1ozaA1 PRO 84 HB2 -0.09 0.07 -0.00 -0.04 2.28 2.21 1ozaA1 PRO 84 HB3 -0.10 0.00 0.03 -0.04 2.02 1.92 1ozaA1 PRO 84 HG2 -0.04 0.20 0.04 -0.04 2.03 2.18 1ozaA1 PRO 84 HG3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1ozaA1 PRO 84 HD2 -0.10 0.16 -0.59 -0.04 3.68 3.11 1ozaA1 PRO 84 HD3 -0.01 0.10 -0.03 -0.04 3.65 3.67 1ozaA1 LYS 85 H -0.13 0.26 -0.26 -0.55 8.42 7.73 1ozaA1 LYS 85 HA -0.08 0.03 0.42 -0.75 4.32 3.93 1ozaA1 LYS 85 HB2 -0.08 0.08 0.19 -0.04 1.87 2.02 1ozaA1 LYS 85 HB3 -0.05 -0.07 0.03 -0.04 1.79 1.65 1ozaA1 LYS 85 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.38 1ozaA1 LYS 85 HG3 -0.06 0.18 0.13 -0.04 1.46 1.67 1ozaA1 LYS 85 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 1ozaA1 LYS 85 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.60 1ozaA1 LYS 85 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.93 1ozaA1 LYS 85 HE3 -0.03 0.06 0.04 -0.04 2.99 3.02 1ozaA1 LEU 86 H -0.18 0.72 -0.07 -0.55 8.37 8.29 1ozaA1 LEU 86 HA -0.11 -0.01 0.42 -0.75 4.35 3.89 1ozaA1 LEU 86 HB2 -0.20 -0.09 -0.01 -0.04 1.64 1.30 1ozaA1 LEU 86 HB3 -0.27 0.09 0.07 -0.04 1.64 1.48 1ozaA1 LEU 86 HG -0.39 0.07 -0.30 -0.04 1.64 0.98 1ozaA1 LEU 86 HD13 -0.48 -0.01 -0.09 -0.04 0.93 0.31 1ozaA1 LEU 86 HD23 -0.98 -0.01 -0.18 -0.04 0.89 -0.32 1ozaA1 LYS 87 H -0.26 0.63 -0.04 -0.55 8.42 8.20 1ozaA1 LYS 87 HA 0.11 0.15 0.35 -0.75 4.32 4.17 1ozaA1 LYS 87 HB2 -0.30 0.03 0.08 -0.04 1.87 1.65 1ozaA1 LYS 87 HB3 -0.18 -0.01 0.01 -0.04 1.79 1.57 1ozaA1 LYS 87 HG2 -0.81 0.20 0.04 -0.04 1.46 0.85 1ozaA1 LYS 87 HG3 -1.02 -0.11 -0.09 -0.04 1.46 0.20 1ozaA1 LYS 87 HD2 0.19 0.09 -0.05 -0.04 1.69 1.88 1ozaA1 LYS 87 HD3 -0.09 -0.08 -0.08 -0.04 1.68 1.39 1ozaA1 LYS 87 HE2 -0.18 -0.10 -0.05 -0.04 2.99 2.62 1ozaA1 LYS 87 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 1ozaA1 ALA 88 H -0.10 0.41 -0.36 -0.55 8.40 7.80 1ozaA1 ALA 88 HA -0.04 0.01 0.39 -0.75 4.34 3.94 1ozaA1 ALA 88 HB3 -0.05 0.03 0.10 -0.04 1.41 1.46 1ozaA1 THR 89 H 0.01 0.42 -0.34 -0.55 8.28 7.83 1ozaA1 THR 89 HA 0.02 0.03 0.47 -0.75 4.39 4.16 1ozaA1 THR 89 HB 0.05 -0.06 0.15 -0.04 4.32 4.43 1ozaA1 THR 89 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 1ozaA1 GLY 90 H 0.04 0.46 -0.60 -0.55 8.43 7.79 1ozaA1 GLY 90 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1ozaA1 GLY 90 HA3 0.03 0.06 0.61 -0.51 4.01 4.20 1ozaA1 TRP 91 H 0.24 0.05 -0.36 -0.55 7.97 7.36 1ozaA1 TRP 91 HA -0.00 0.01 0.35 -0.75 4.62 4.22 1ozaA1 TRP 91 HB2 0.00 -0.02 0.06 -0.04 3.23 3.22 1ozaA1 TRP 91 HB3 -0.03 0.03 -0.05 -0.04 3.23 3.14 1ozaA1 TRP 91 HD1 0.03 0.22 0.13 -0.04 7.22 7.56 1ozaA1 TRP 91 HE1 0.06 0.64 0.03 -0.04 10.20 10.89 1ozaA1 TRP 91 HE3 -0.01 -0.03 -0.26 -0.04 7.59 7.25 1ozaA1 TRP 91 HZ2 0.12 0.00 -0.40 -0.04 7.44 7.12 1ozaA1 TRP 91 HZ3 0.30 -0.09 -0.25 -0.04 7.13 7.06 1ozaA1 TRP 91 HH2 0.38 0.03 -0.78 -0.04 7.19 6.77 1ozaA1 ASP 92 H -0.38 0.10 0.19 -0.55 8.40 7.76 1ozaA1 ASP 92 HA -0.45 0.22 0.95 -0.75 4.63 4.60 1ozaA1 ASP 92 HB2 -0.26 -0.01 0.23 -0.04 2.71 2.62 1ozaA1 ASP 92 HB3 -0.18 0.07 0.08 -0.04 2.70 2.63 1ozaA1 GLY 93 H -2.82 -0.02 -0.20 -0.55 8.43 4.85 1ozaA1 GLY 93 HA2 -0.53 0.12 0.64 -0.51 4.01 3.73 1ozaA1 GLY 93 HA3 -0.82 0.08 0.32 -0.51 4.01 3.09 1ozaA1 TYR 94 H 0.22 0.62 0.43 -0.55 8.29 9.01 1ozaA1 TYR 94 HA 0.10 0.37 0.97 -0.75 4.56 5.25 1ozaA1 TYR 94 HB2 0.09 -0.07 0.17 -0.04 3.06 3.21 1ozaA1 TYR 94 HB3 0.19 -0.08 -0.02 -0.04 2.98 3.03 1ozaA1 TYR 94 HD2 0.20 -0.00 0.03 -0.04 7.15 7.34 1ozaA1 TYR 94 HE2 0.10 0.05 0.03 -0.04 6.85 6.99 1ozaA1 TRP 95 H 0.57 0.73 0.40 -0.55 7.97 9.12 1ozaA1 TRP 95 HA 0.33 0.15 1.03 -0.75 4.62 5.38 1ozaA1 TRP 95 HB2 0.63 0.09 -0.08 -0.04 3.23 3.83 1ozaA1 TRP 95 HB3 0.32 -0.01 0.19 -0.04 3.23 3.69 1ozaA1 TRP 95 HD1 -0.03 -0.04 -0.28 -0.04 7.22 6.83 1ozaA1 TRP 95 HE1 -0.06 -0.17 -0.14 -0.04 10.20 9.78 1ozaA1 TRP 95 HE3 0.02 0.14 -0.12 -0.04 7.59 7.60 1ozaA1 TRP 95 HZ2 0.08 -0.18 -0.06 -0.04 7.44 7.24 1ozaA1 TRP 95 HZ3 -0.22 0.06 -0.14 -0.04 7.13 6.78 1ozaA1 TRP 95 HH2 -0.05 -0.05 -0.12 -0.04 7.19 6.93 1ozaA1 VAL 96 H -0.20 0.85 0.38 -0.55 8.24 8.72 1ozaA1 VAL 96 HA 0.18 0.33 1.05 -0.75 4.13 4.93 1ozaA1 VAL 96 HB -0.11 -0.08 0.21 -0.04 2.12 2.09 1ozaA1 VAL 96 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1ozaA1 VAL 96 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 1ozaA1 ASP 97 H 0.14 0.79 0.40 -0.55 8.40 9.18 1ozaA1 ASP 97 HA -0.03 0.17 1.21 -0.75 4.63 5.23 1ozaA1 ASP 97 HB2 0.42 0.09 -0.12 -0.04 2.71 3.06 1ozaA1 ASP 97 HB3 0.19 0.07 0.03 -0.04 2.70 2.94 1ozaA1 ALA 98 H 0.04 0.52 0.40 -0.55 8.40 8.80 1ozaA1 ALA 98 HA 0.05 0.17 0.71 -0.75 4.34 4.53 1ozaA1 ALA 98 HB3 0.04 -0.03 0.10 -0.04 1.41 1.48 1ozaA1 ALA 99 H 0.09 -0.02 -0.03 -0.55 8.40 7.89 1ozaA1 ALA 99 HA 0.07 0.12 0.49 -0.75 4.34 4.28 1ozaA1 ALA 99 HB3 0.11 -0.05 -0.06 -0.04 1.41 1.37 1ozaA1 SER 100 H 0.07 0.08 0.14 -0.55 8.46 8.21 1ozaA1 SER 100 HA 0.07 0.30 0.60 -0.75 4.49 4.71 1ozaA1 SER 100 HB2 0.09 0.04 0.08 -0.04 3.95 4.11 1ozaA1 SER 100 HB3 0.08 0.09 0.05 -0.04 3.93 4.11 1ozaA1 ALA 101 H 0.07 -0.06 -0.22 -0.55 8.40 7.63 1ozaA1 ALA 101 HA 0.03 0.08 0.29 -0.75 4.34 3.99 1ozaA1 ALA 101 HB3 0.04 -0.01 0.02 -0.04 1.41 1.41 1ozaA1 LEU 102 H 0.02 0.09 -0.34 -0.55 8.37 7.58 1ozaA1 LEU 102 HA -0.03 0.22 0.69 -0.75 4.35 4.48 1ozaA1 LEU 102 HB2 -0.06 0.03 -0.14 -0.04 1.64 1.43 1ozaA1 LEU 102 HB3 -0.12 0.06 0.00 -0.04 1.64 1.54 1ozaA1 LEU 102 HG -0.18 -0.18 -0.20 -0.04 1.64 1.04 1ozaA1 LEU 102 HD13 -0.92 0.02 -0.14 -0.04 0.93 -0.14 1ozaA1 LEU 102 HD23 -0.16 0.04 -0.18 -0.04 0.89 0.55 1ozaA1 LEU 103 H 0.05 0.32 -0.41 -0.55 8.37 7.79 1ozaA1 LEU 103 HA 0.04 0.06 0.20 -0.75 4.35 3.90 1ozaA1 LEU 103 HB2 0.09 0.06 0.07 -0.04 1.64 1.82 1ozaA1 LEU 103 HB3 0.08 0.00 -0.11 -0.04 1.64 1.57 1ozaA1 LEU 103 HG 0.07 -0.09 0.07 -0.04 1.64 1.64 1ozaA1 LEU 103 HD13 0.10 -0.02 0.00 -0.04 0.93 0.97 1ozaA1 LEU 103 HD23 0.06 0.04 -0.09 -0.04 0.89 0.85 1ozaA1 MET 104 H 0.08 0.09 -0.31 -0.55 8.47 7.79 1ozaA1 MET 104 HA 0.05 0.27 0.70 -0.75 4.52 4.79 1ozaA1 MET 104 HB2 0.13 -0.01 0.01 -0.04 2.15 2.24 1ozaA1 MET 104 HB3 0.14 0.03 0.12 -0.04 2.03 2.28 1ozaA1 MET 104 HG2 0.24 -0.07 -0.09 -0.04 2.63 2.67 1ozaA1 MET 104 HG3 0.48 -0.02 -0.06 -0.04 2.56 2.93 1ozaA1 MET 104 HE3 0.00 0.03 -0.10 -0.04 2.10 1.99 1ozaA1 LYS 105 H 0.01 0.58 -0.43 -0.55 8.42 8.03 1ozaA1 LYS 105 HA 0.01 0.07 0.67 -0.75 4.32 4.32 1ozaA1 LYS 105 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 1ozaA1 LYS 105 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 1ozaA1 LYS 105 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1ozaA1 LYS 105 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1ozaA1 LYS 105 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1ozaA1 LYS 105 HD3 0.01 0.04 -0.11 -0.04 1.68 1.59 1ozaA1 LYS 105 HE2 0.01 0.06 -0.04 -0.04 2.99 2.97 1ozaA1 LYS 105 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1ozaA1 ASP 106 H 0.01 0.17 0.17 -0.55 8.40 8.20 1ozaA1 ASP 106 HA -0.01 0.14 0.35 -0.75 4.63 4.36 1ozaA1 ASP 106 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.69 1ozaA1 ASP 106 HB3 -0.00 0.05 0.10 -0.04 2.70 2.80 1ozaA1 ASP 107 H -0.01 -0.15 -0.77 -0.55 8.40 6.92 1ozaA1 ASP 107 HA -0.03 0.14 0.46 -0.75 4.63 4.46 1ozaA1 ASP 107 HB2 0.01 -0.06 0.00 -0.04 2.71 2.62 1ozaA1 ASP 107 HB3 0.02 -0.04 -0.07 -0.04 2.70 2.56 1ozaA1 ALA 108 H -0.04 0.71 -0.17 -0.55 8.40 8.36 1ozaA1 ALA 108 HA -0.17 0.24 1.10 -0.75 4.34 4.76 1ozaA1 ALA 108 HB3 -0.06 -0.02 -0.15 -0.04 1.41 1.14 1ozaA1 ILE 109 H -0.27 0.51 0.33 -0.55 8.25 8.27 1ozaA1 ILE 109 HA -0.03 0.21 0.90 -0.75 4.18 4.51 1ozaA1 ILE 109 HB -0.20 -0.01 0.06 -0.04 1.89 1.70 1ozaA1 ILE 109 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.43 1ozaA1 ILE 109 HG13 -0.13 -0.01 -0.24 -0.04 1.21 0.78 1ozaA1 ILE 109 HG23 0.14 -0.02 -0.30 -0.04 0.93 0.70 1ozaA1 ILE 109 HD13 0.05 0.01 -0.02 -0.04 0.88 0.87 1ozaA1 ILE 110 H 0.03 0.23 0.08 -0.55 8.25 8.04 1ozaA1 ILE 110 HA 0.07 0.31 0.74 -0.75 4.18 4.54 1ozaA1 ILE 110 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1ozaA1 ILE 110 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.38 1ozaA1 ILE 110 HG13 0.01 0.10 -0.04 -0.04 1.21 1.23 1ozaA1 ILE 110 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 1ozaA1 ILE 110 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 1ozaA1 VAL 111 H 0.12 0.57 0.18 -0.55 8.24 8.55 1ozaA1 VAL 111 HA 0.10 0.23 0.83 -0.75 4.13 4.54 1ozaA1 VAL 111 HB 0.07 -0.10 -0.04 -0.04 2.12 2.01 1ozaA1 VAL 111 HG13 0.25 0.05 -0.17 -0.04 0.97 1.06 1ozaA1 VAL 111 HG23 0.09 0.01 -0.22 -0.04 0.95 0.78 1ozaA1 LEU 112 H 0.05 0.20 -0.09 -0.55 8.37 7.99 1ozaA1 LEU 112 HA 0.06 0.07 0.43 -0.75 4.35 4.15 1ozaA1 LEU 112 HB2 0.02 0.12 -0.08 -0.04 1.64 1.66 1ozaA1 LEU 112 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 1ozaA1 LEU 112 HG -0.08 -0.10 0.03 -0.04 1.64 1.45 1ozaA1 LEU 112 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1ozaA1 LEU 112 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.76 1ozaA1 ASP 113 H 0.05 0.20 0.05 -0.55 8.40 8.15 1ozaA1 ASP 113 HA 0.04 -0.01 0.14 -0.75 4.63 4.05 1ozaA1 ASP 113 HB2 0.04 0.06 0.02 -0.04 2.71 2.79 1ozaA1 ASP 113 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 1ozaA1 PRO 114 HA 0.09 0.12 0.49 -0.51 4.44 4.63 1ozaA1 PRO 114 HB2 -0.11 0.04 -0.05 -0.04 2.28 2.12 1ozaA1 PRO 114 HB3 0.22 0.03 0.09 -0.04 2.02 2.33 1ozaA1 PRO 114 HG2 -0.62 0.02 -0.03 -0.04 2.03 1.36 1ozaA1 PRO 114 HG3 0.09 0.06 -0.02 -0.04 2.03 2.12 1ozaA1 PRO 114 HD2 -0.09 0.06 -0.27 -0.04 3.68 3.34 1ozaA1 PRO 114 HD3 0.06 0.01 -0.05 -0.04 3.65 3.63 1ozaA1 VAL 115 H 0.01 0.47 -0.18 -0.55 8.24 8.00 1ozaA1 VAL 115 HA 0.21 0.24 0.87 -0.75 4.13 4.69 1ozaA1 VAL 115 HB -0.02 0.02 0.06 -0.04 2.12 2.14 1ozaA1 VAL 115 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.74 1ozaA1 VAL 115 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 1ozaA1 ASN 116 H 0.03 0.35 -0.04 -0.55 8.53 8.32 1ozaA1 ASN 116 HA 0.06 0.27 1.01 -0.75 4.76 5.35 1ozaA1 ASN 116 HB2 0.04 0.03 0.19 -0.04 2.88 3.10 1ozaA1 ASN 116 HB3 0.01 0.05 -0.16 -0.04 2.79 2.64 1ozaA1 ASN 116 HD21 0.05 0.37 0.20 -0.04 7.03 7.62 1ozaA1 ASN 116 HD22 0.02 0.41 0.21 -0.04 7.74 8.35 1ozaA1 GLN 117 H 0.05 0.42 -0.17 -0.55 8.47 8.23 1ozaA1 GLN 117 HA 0.04 -0.04 0.41 -0.75 4.36 4.02 1ozaA1 GLN 117 HB2 0.04 0.26 0.16 -0.04 2.15 2.56 1ozaA1 GLN 117 HB3 0.05 0.02 0.07 -0.04 2.02 2.11 1ozaA1 GLN 117 HG2 0.02 0.05 -0.02 -0.04 2.40 2.41 1ozaA1 GLN 117 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.18 1ozaA1 GLN 117 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.94 1ozaA1 GLN 117 HE22 -0.01 -0.05 0.05 -0.04 7.69 7.64 1ozaA1 HIS 118 H 0.14 0.17 -0.23 -0.55 8.41 7.95 1ozaA1 HIS 118 HA 0.02 0.06 0.37 -0.75 4.63 4.32 1ozaA1 HIS 118 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 1ozaA1 HIS 118 HB3 0.02 0.04 0.05 -0.04 3.20 3.27 1ozaA1 HIS 118 HD2 0.01 -0.00 0.00 -0.04 6.97 6.94 1ozaA1 HIS 118 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1ozaA1 VAL 119 H 0.15 0.19 -0.18 -0.55 8.24 7.84 1ozaA1 VAL 119 HA 0.14 0.06 0.44 -0.75 4.13 4.02 1ozaA1 VAL 119 HB 0.07 -0.02 0.06 -0.04 2.12 2.19 1ozaA1 VAL 119 HG13 0.08 0.01 -0.05 -0.04 0.97 0.96 1ozaA1 VAL 119 HG23 0.07 0.09 0.05 -0.04 0.95 1.12 1ozaA1 ILE 120 H 0.08 0.41 -0.25 -0.55 8.25 7.93 1ozaA1 ILE 120 HA 0.20 0.04 0.40 -0.75 4.18 4.06 1ozaA1 ILE 120 HB 0.04 0.11 0.18 -0.04 1.89 2.18 1ozaA1 ILE 120 HG12 0.17 0.00 -0.09 -0.04 1.49 1.53 1ozaA1 ILE 120 HG13 0.09 0.25 -0.01 -0.04 1.21 1.50 1ozaA1 ILE 120 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1ozaA1 ILE 120 HD13 0.04 -0.10 -0.08 -0.04 0.88 0.70 1ozaA1 SER 121 H -0.00 0.74 0.06 -0.55 8.46 8.71 1ozaA1 SER 121 HA -0.00 0.03 0.36 -0.75 4.49 4.12 1ozaA1 SER 121 HB2 -0.12 0.06 0.12 -0.04 3.95 3.97 1ozaA1 SER 121 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 1ozaA1 GLU 122 H -0.07 0.45 -0.31 -0.55 8.60 8.13 1ozaA1 GLU 122 HA -0.04 0.03 0.50 -0.75 4.29 4.02 1ozaA1 GLU 122 HB2 -0.00 0.09 0.16 -0.04 2.09 2.30 1ozaA1 GLU 122 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 1ozaA1 GLU 122 HG2 -0.45 0.25 0.10 -0.04 2.34 2.20 1ozaA1 GLU 122 HG3 -0.07 -0.04 0.00 -0.04 2.34 2.20 1ozaA1 GLY 123 H 0.06 0.62 -0.01 -0.55 8.43 8.54 1ozaA1 GLY 123 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1ozaA1 GLY 123 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 1ozaA1 LEU 124 H 0.13 0.49 -0.34 -0.55 8.37 8.10 1ozaA1 LEU 124 HA 0.24 0.13 0.44 -0.75 4.35 4.41 1ozaA1 LEU 124 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 1ozaA1 LEU 124 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 1ozaA1 LEU 124 HG 0.24 0.04 -0.01 -0.04 1.64 1.87 1ozaA1 LEU 124 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.67 1ozaA1 LEU 124 HD23 0.20 0.02 -0.03 -0.04 0.89 1.03 1ozaA1 LYS 125 H 0.04 0.38 -0.09 -0.55 8.42 8.20 1ozaA1 LYS 125 HA 0.03 0.02 0.43 -0.75 4.32 4.05 1ozaA1 LYS 125 HB2 0.00 0.09 0.20 -0.04 1.87 2.12 1ozaA1 LYS 125 HB3 0.00 -0.08 0.04 -0.04 1.79 1.72 1ozaA1 LYS 125 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1ozaA1 LYS 125 HG3 -0.00 0.23 0.14 -0.04 1.46 1.79 1ozaA1 LYS 125 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1ozaA1 LYS 125 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1ozaA1 LYS 125 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1ozaA1 LYS 125 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1ozaA1 LYS 126 H 0.03 0.51 -0.19 -0.55 8.42 8.22 1ozaA1 LYS 126 HA 0.01 -0.00 0.49 -0.75 4.32 4.06 1ozaA1 LYS 126 HB2 0.01 -0.08 0.05 -0.04 1.87 1.82 1ozaA1 LYS 126 HB3 0.02 0.07 0.14 -0.04 1.79 1.97 1ozaA1 LYS 126 HG2 -0.00 0.03 -0.30 -0.04 1.46 1.15 1ozaA1 LYS 126 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 1ozaA1 LYS 126 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 1ozaA1 LYS 126 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1ozaA1 LYS 126 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 1ozaA1 LYS 126 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.87 1ozaA1 GLY 127 H 0.04 0.34 -0.20 -0.55 8.43 8.07 1ozaA1 GLY 127 HA2 0.00 0.07 0.23 -0.51 4.01 3.80 1ozaA1 GLY 127 HA3 -0.02 0.12 0.94 -0.51 4.01 4.54 1ozaA1 ILE 128 H 0.03 0.58 0.18 -0.55 8.25 8.49 1ozaA1 ILE 128 HA -0.08 0.03 0.48 -0.75 4.18 3.86 1ozaA1 ILE 128 HB -0.06 -0.06 -0.09 -0.04 1.89 1.64 1ozaA1 ILE 128 HG12 -0.02 0.11 0.11 -0.04 1.49 1.65 1ozaA1 ILE 128 HG13 -0.06 -0.08 0.01 -0.04 1.21 1.04 1ozaA1 ILE 128 HG23 -0.43 0.00 -0.01 -0.04 0.93 0.45 1ozaA1 ILE 128 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 1ozaA1 LYS 129 H -0.10 0.11 0.27 -0.55 8.42 8.15 1ozaA1 LYS 129 HA -0.02 0.21 0.85 -0.75 4.32 4.61 1ozaA1 LYS 129 HB2 -0.12 -0.08 0.09 -0.04 1.87 1.72 1ozaA1 LYS 129 HB3 -0.29 0.13 0.15 -0.04 1.79 1.74 1ozaA1 LYS 129 HG2 -0.21 0.21 -0.19 -0.04 1.46 1.23 1ozaA1 LYS 129 HG3 -0.31 -0.01 -0.02 -0.04 1.46 1.07 1ozaA1 LYS 129 HD2 -1.07 0.01 -0.17 -0.04 1.69 0.42 1ozaA1 LYS 129 HD3 -0.83 0.01 -0.08 -0.04 1.68 0.73 1ozaA1 LYS 129 HE2 -0.40 0.15 0.09 -0.04 2.99 2.78 1ozaA1 LYS 129 HE3 -0.48 -0.08 0.03 -0.04 2.99 2.43 1ozaA1 THR 130 H -0.21 0.17 0.15 -0.55 8.28 7.83 1ozaA1 THR 130 HA 0.29 0.25 1.19 -0.75 4.39 5.36 1ozaA1 THR 130 HB -0.04 0.09 0.05 -0.04 4.32 4.38 1ozaA1 THR 130 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.97 1ozaA1 PHE 131 H 0.39 0.76 0.36 -0.55 8.34 9.30 1ozaA1 PHE 131 HA 0.09 0.29 1.11 -0.75 4.62 5.36 1ozaA1 PHE 131 HB2 0.09 -0.06 0.06 -0.04 3.15 3.20 1ozaA1 PHE 131 HB3 0.06 -0.04 -0.05 -0.04 3.06 2.99 1ozaA1 PHE 131 HD2 0.14 -0.02 -0.25 -0.04 7.28 7.11 1ozaA1 PHE 131 HE2 0.24 0.07 -0.18 -0.04 7.38 7.46 1ozaA1 PHE 131 HZ 0.13 0.11 -0.18 -0.04 7.32 7.34 1ozaA1 VAL 132 H 0.12 0.72 0.28 -0.55 8.24 8.81 1ozaA1 VAL 132 HA 0.13 0.19 1.04 -0.75 4.13 4.73 1ozaA1 VAL 132 HB 0.07 0.02 -0.06 -0.04 2.12 2.11 1ozaA1 VAL 132 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1ozaA1 VAL 132 HG23 0.07 -0.04 -0.38 -0.04 0.95 0.55 1ozaA1 GLY 133 H 0.09 0.49 0.25 -0.55 8.43 8.70 1ozaA1 GLY 133 HA2 0.08 -0.01 0.38 -0.51 4.01 3.95 1ozaA1 GLY 133 HA3 0.07 0.03 0.29 -0.51 4.01 3.88 1ozaA1 GLY 134 H 0.07 0.57 0.32 -0.55 8.43 8.85 1ozaA1 GLY 134 HA2 0.04 -0.00 0.48 -0.51 4.01 4.02 1ozaA1 GLY 134 HA3 0.04 0.02 0.28 -0.51 4.01 3.84 1ozaA1 ASN 135 H 0.05 0.08 0.15 -0.55 8.53 8.27 1ozaA1 ASN 135 HA 0.08 0.30 0.79 -0.75 4.76 5.17 1ozaA1 ASN 135 HB2 0.08 -0.01 0.16 -0.04 2.88 3.07 1ozaA1 ASN 135 HB3 0.07 0.18 -0.30 -0.04 2.79 2.70 1ozaA1 ASN 135 HD21 0.07 -0.09 -0.03 -0.04 7.03 6.94 1ozaA1 ASN 135 HD22 0.07 0.42 -0.05 -0.04 7.74 8.13 1ozaA1 CYS 136 H 0.10 0.69 0.33 -0.55 8.50 9.08 1ozaA1 CYS 136 HA 0.21 0.04 0.37 -0.75 4.58 4.44 1ozaA1 CYS 136 HB2 0.11 0.07 -0.12 -0.04 2.97 3.00 1ozaA1 CYS 136 HB3 0.17 -0.20 0.22 -0.04 2.97 3.12 1ozaA1 THR 137 H 0.11 0.13 0.13 -0.55 8.28 8.10 1ozaA1 THR 137 HA 0.14 0.06 0.24 -0.75 4.39 4.08 1ozaA1 THR 137 HB 0.08 0.07 -0.08 -0.04 4.32 4.35 1ozaA1 THR 137 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.06 1ozaA1 VAL 138 H 0.06 0.18 -0.18 -0.55 8.24 7.75 1ozaA1 VAL 138 HA 0.01 0.10 0.37 -0.75 4.13 3.86 1ozaA1 VAL 138 HB 0.01 0.07 0.06 -0.04 2.12 2.22 1ozaA1 VAL 138 HG13 -0.07 0.01 -0.32 -0.04 0.97 0.56 1ozaA1 VAL 138 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.77 1ozaA1 SER 139 H 0.04 0.37 -0.25 -0.55 8.46 8.08 1ozaA1 SER 139 HA -0.03 0.08 0.34 -0.75 4.49 4.12 1ozaA1 SER 139 HB2 0.05 0.05 -0.13 -0.04 3.95 3.88 1ozaA1 SER 139 HB3 0.04 -0.11 -0.19 -0.04 3.93 3.63 1ozaA1 LEU 140 H 0.08 0.45 -0.38 -0.55 8.37 7.96 1ozaA1 LEU 140 HA 0.04 0.04 0.19 -0.75 4.35 3.87 1ozaA1 LEU 140 HB2 0.12 0.02 -0.14 -0.04 1.64 1.60 1ozaA1 LEU 140 HB3 0.09 0.01 -0.22 -0.04 1.64 1.49 1ozaA1 LEU 140 HG 0.13 0.22 -0.23 -0.04 1.64 1.72 1ozaA1 LEU 140 HD13 0.13 -0.04 -0.30 -0.04 0.93 0.68 1ozaA1 LEU 140 HD23 0.16 -0.00 -0.30 -0.04 0.89 0.70 1ozaA1 MET 141 H 0.07 0.46 -0.43 -0.55 8.47 8.03 1ozaA1 MET 141 HA 0.22 0.02 0.31 -0.75 4.52 4.31 1ozaA1 MET 141 HB2 0.23 -0.03 -0.00 -0.04 2.15 2.31 1ozaA1 MET 141 HB3 0.02 0.15 0.13 -0.04 2.03 2.30 1ozaA1 MET 141 HG2 -0.08 0.01 -0.44 -0.04 2.63 2.08 1ozaA1 MET 141 HG3 -0.32 -0.05 -0.14 -0.04 2.56 2.00 1ozaA1 MET 141 HE3 -0.10 0.02 -0.08 -0.04 2.10 1.90 1ozaA1 LEU 142 H -0.07 0.54 -0.19 -0.55 8.37 8.10 1ozaA1 LEU 142 HA -0.16 -0.01 0.26 -0.75 4.35 3.68 1ozaA1 LEU 142 HB2 -0.13 0.05 0.07 -0.04 1.64 1.59 1ozaA1 LEU 142 HB3 -0.19 -0.01 -0.04 -0.04 1.64 1.36 1ozaA1 LEU 142 HG -0.21 0.13 0.02 -0.04 1.64 1.54 1ozaA1 LEU 142 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.59 1ozaA1 LEU 142 HD23 -0.64 -0.01 -0.08 -0.04 0.89 0.12 1ozaA1 MET 143 H -0.11 0.53 -0.33 -0.55 8.47 8.01 1ozaA1 MET 143 HA -0.17 0.03 0.38 -0.75 4.52 4.00 1ozaA1 MET 143 HB2 -0.19 0.08 0.01 -0.04 2.15 2.00 1ozaA1 MET 143 HB3 -0.39 -0.04 -0.05 -0.04 2.03 1.50 1ozaA1 MET 143 HG2 -0.29 0.22 -0.05 -0.04 2.63 2.47 1ozaA1 MET 143 HG3 -0.84 -0.11 -0.10 -0.04 2.56 1.47 1ozaA1 MET 143 HE3 -1.42 -0.01 -0.03 -0.04 2.10 0.60 1ozaA1 ALA 144 H -0.02 0.31 -0.46 -0.55 8.40 7.68 1ozaA1 ALA 144 HA 0.03 0.13 0.58 -0.75 4.34 4.32 1ozaA1 ALA 144 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.46 1ozaA1 ILE 145 H -0.01 0.63 0.04 -0.55 8.25 8.37 1ozaA1 ILE 145 HA -0.03 0.26 0.99 -0.75 4.18 4.65 1ozaA1 ILE 145 HB -0.07 -0.10 0.10 -0.04 1.89 1.78 1ozaA1 ILE 145 HG12 -0.06 0.22 -0.04 -0.04 1.49 1.57 1ozaA1 ILE 145 HG13 0.15 -0.02 -0.25 -0.04 1.21 1.06 1ozaA1 ILE 145 HG23 0.02 0.00 -0.20 -0.04 0.93 0.70 1ozaA1 ILE 145 HD13 -0.42 -0.02 -0.15 -0.04 0.88 0.25 1ozaA1 GLY 146 H -0.20 0.49 -0.25 -0.55 8.43 7.92 1ozaA1 GLY 146 HA2 -0.11 -0.06 0.37 -0.51 4.01 3.69 1ozaA1 GLY 146 HA3 -0.72 0.21 0.32 -0.51 4.01 3.31 1ozaA1 GLY 147 H -0.24 0.17 -0.46 -0.55 8.43 7.36 1ozaA1 GLY 147 HA2 0.13 0.08 0.35 -0.51 4.01 4.06 1ozaA1 GLY 147 HA3 0.03 0.21 0.17 -0.51 4.01 3.91 1ozaA1 LEU 148 H -0.06 0.39 -0.24 -0.55 8.37 7.91 1ozaA1 LEU 148 HA -0.09 0.05 0.34 -0.75 4.35 3.90 1ozaA1 LEU 148 HB2 -0.25 0.14 0.03 -0.04 1.64 1.52 1ozaA1 LEU 148 HB3 -0.28 -0.07 -0.10 -0.04 1.64 1.15 1ozaA1 LEU 148 HG -0.08 0.00 -0.02 -0.04 1.64 1.50 1ozaA1 LEU 148 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.65 1ozaA1 LEU 148 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.67 1ozaA1 PHE 149 H 0.13 0.31 -0.20 -0.55 8.34 8.02 1ozaA1 PHE 149 HA -0.08 -0.02 0.51 -0.75 4.62 4.27 1ozaA1 PHE 149 HB2 -0.11 0.11 0.14 -0.04 3.15 3.24 1ozaA1 PHE 149 HB3 -0.07 0.05 -0.02 -0.04 3.06 2.97 1ozaA1 PHE 149 HD2 -0.12 0.08 -0.11 -0.04 7.28 7.10 1ozaA1 PHE 149 HE2 -0.13 -0.00 -0.19 -0.04 7.38 7.02 1ozaA1 PHE 149 HZ -0.12 -0.02 -0.18 -0.04 7.32 6.96 1ozaA1 GLU 150 H 0.10 0.69 0.01 -0.55 8.60 8.85 1ozaA1 GLU 150 HA 0.07 0.04 0.39 -0.75 4.29 4.04 1ozaA1 GLU 150 HB2 0.19 0.02 0.13 -0.04 2.09 2.38 1ozaA1 GLU 150 HB3 0.15 0.07 0.13 -0.04 1.99 2.30 1ozaA1 GLU 150 HG2 0.06 -0.01 -0.20 -0.04 2.34 2.15 1ozaA1 GLU 150 HG3 0.05 -0.03 0.09 -0.04 2.34 2.41 1ozaA1 LYS 151 H 0.01 0.33 -0.44 -0.55 8.42 7.76 1ozaA1 LYS 151 HA -0.00 0.11 0.60 -0.75 4.32 4.27 1ozaA1 LYS 151 HB2 -0.03 0.01 0.02 -0.04 1.87 1.83 1ozaA1 LYS 151 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 1ozaA1 LYS 151 HG2 0.02 0.16 -0.00 -0.04 1.46 1.59 1ozaA1 LYS 151 HG3 -0.01 -0.10 -0.03 -0.04 1.46 1.28 1ozaA1 LYS 151 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1ozaA1 LYS 151 HD3 0.01 0.07 -0.16 -0.04 1.68 1.56 1ozaA1 LYS 151 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1ozaA1 LYS 151 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1ozaA1 ASP 152 H -0.01 0.53 -0.60 -0.55 8.40 7.78 1ozaA1 ASP 152 HA -0.03 0.04 0.36 -0.75 4.63 4.25 1ozaA1 ASP 152 HB2 -0.02 0.03 -0.20 -0.04 2.71 2.49 1ozaA1 ASP 152 HB3 -0.03 0.08 0.11 -0.04 2.70 2.82 1ozaA1 LEU 153 H -0.14 0.59 0.05 -0.55 8.37 8.33 1ozaA1 LEU 153 HA -0.12 0.19 0.87 -0.75 4.35 4.54 1ozaA1 LEU 153 HB2 -0.16 0.02 0.02 -0.04 1.64 1.48 1ozaA1 LEU 153 HB3 -0.14 -0.16 0.11 -0.04 1.64 1.41 1ozaA1 LEU 153 HG -0.07 0.12 -0.33 -0.04 1.64 1.32 1ozaA1 LEU 153 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.71 1ozaA1 LEU 153 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 1ozaA1 VAL 154 H -0.28 0.13 -0.08 -0.55 8.24 7.46 1ozaA1 VAL 154 HA -0.34 0.13 0.68 -0.75 4.13 3.85 1ozaA1 VAL 154 HB -0.61 0.03 -0.02 -0.04 2.12 1.48 1ozaA1 VAL 154 HG13 -0.40 0.01 -0.33 -0.04 0.97 0.21 1ozaA1 VAL 154 HG23 -0.99 -0.00 -0.27 -0.04 0.95 -0.36 1ozaA1 GLU 155 H -0.32 0.70 0.40 -0.55 8.60 8.83 1ozaA1 GLU 155 HA -0.07 0.11 0.61 -0.75 4.29 4.19 1ozaA1 GLU 155 HB2 -0.23 -0.01 -0.15 -0.04 2.09 1.66 1ozaA1 GLU 155 HB3 -0.46 -0.02 0.06 -0.04 1.99 1.52 1ozaA1 GLU 155 HG2 0.12 -0.02 -0.09 -0.04 2.34 2.31 1ozaA1 GLU 155 HG3 -0.02 0.00 -0.00 -0.04 2.34 2.28 1ozaA1 TRP 156 H -0.39 0.34 0.33 -0.55 7.97 7.70 1ozaA1 TRP 156 HA -0.02 0.29 0.41 -0.75 4.62 4.54 1ozaA1 TRP 156 HB2 0.00 -0.07 0.11 -0.04 3.23 3.23 1ozaA1 TRP 156 HB3 -0.01 0.17 0.10 -0.04 3.23 3.45 1ozaA1 TRP 156 HD1 -0.02 0.08 -0.16 -0.04 7.22 7.07 1ozaA1 TRP 156 HE1 0.01 0.01 -0.06 -0.04 10.20 10.11 1ozaA1 TRP 156 HE3 0.01 0.01 -0.52 -0.04 7.59 7.05 1ozaA1 TRP 156 HZ2 0.25 0.00 -0.06 -0.04 7.44 7.59 1ozaA1 TRP 156 HZ3 0.08 0.01 0.03 -0.04 7.13 7.22 1ozaA1 TRP 156 HH2 0.20 -0.03 -0.07 -0.04 7.19 7.25 1ozaA1 ILE 157 H 0.41 0.49 0.20 -0.55 8.25 8.80 1ozaA1 ILE 157 HA 0.28 0.18 0.98 -0.75 4.18 4.87 1ozaA1 ILE 157 HB 0.12 -0.01 0.05 -0.04 1.89 2.01 1ozaA1 ILE 157 HG12 -0.15 0.01 -0.01 -0.04 1.49 1.30 1ozaA1 ILE 157 HG13 -0.08 -0.02 -0.65 -0.04 1.21 0.43 1ozaA1 ILE 157 HG23 -0.02 -0.03 -0.30 -0.04 0.93 0.53 1ozaA1 ILE 157 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.46 1ozaA1 SER 158 H 0.50 0.60 0.33 -0.55 8.46 9.35 1ozaA1 SER 158 HA 0.15 0.25 0.89 -0.75 4.49 5.03 1ozaA1 SER 158 HB2 0.20 -0.01 0.09 -0.04 3.95 4.19 1ozaA1 SER 158 HB3 0.43 0.02 0.26 -0.04 3.93 4.60 1ozaA1 VAL 159 H 0.13 0.58 0.44 -0.55 8.24 8.84 1ozaA1 VAL 159 HA 0.30 0.37 1.16 -0.75 4.13 5.20 1ozaA1 VAL 159 HB 0.15 -0.08 -0.19 -0.04 2.12 1.96 1ozaA1 VAL 159 HG13 0.21 -0.01 -0.25 -0.04 0.97 0.88 1ozaA1 VAL 159 HG23 0.32 0.03 -0.34 -0.04 0.95 0.92 1ozaA1 ALA 160 H 0.09 0.53 0.27 -0.55 8.40 8.76 1ozaA1 ALA 160 HA -0.00 0.18 0.93 -0.75 4.34 4.69 1ozaA1 ALA 160 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1ozaA1 THR 161 H -0.06 0.45 0.34 -0.55 8.28 8.45 1ozaA1 THR 161 HA 0.08 0.26 1.16 -0.75 4.39 5.13 1ozaA1 THR 161 HB -0.04 0.02 0.10 -0.04 4.32 4.36 1ozaA1 THR 161 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1ozaA1 TYR 162 H 0.21 0.73 0.24 -0.55 8.29 8.91 1ozaA1 TYR 162 HA 0.02 0.19 0.72 -0.75 4.56 4.73 1ozaA1 TYR 162 HB2 0.05 -0.11 0.23 -0.04 3.06 3.19 1ozaA1 TYR 162 HB3 0.07 -0.01 0.07 -0.04 2.98 3.07 1ozaA1 TYR 162 HD2 0.03 0.01 -0.19 -0.04 7.15 6.95 1ozaA1 TYR 162 HE2 0.09 0.03 -0.09 -0.04 6.85 6.83 1ozaA1 GLN 163 H -0.00 0.86 0.26 -0.55 8.47 9.04 1ozaA1 GLN 163 HA 0.12 0.01 0.90 -0.75 4.36 4.63 1ozaA1 GLN 163 HB2 -0.08 0.08 0.00 -0.04 2.15 2.11 1ozaA1 GLN 163 HB3 -0.30 0.02 -0.01 -0.04 2.02 1.70 1ozaA1 GLN 163 HG2 -0.74 -0.04 -0.03 -0.04 2.40 1.55 1ozaA1 GLN 163 HG3 -0.17 -0.03 -0.08 -0.04 2.39 2.06 1ozaA1 GLN 163 HE21 -0.10 -0.03 -0.05 -0.04 6.97 6.75 1ozaA1 GLN 163 HE22 -0.37 0.03 -0.04 -0.04 7.69 7.27 1ozaA1 ALA 164 H 0.80 0.02 0.01 -0.55 8.40 8.69 1ozaA1 ALA 164 HA 0.16 0.23 0.49 -0.75 4.34 4.47 1ozaA1 ALA 164 HB3 0.09 0.05 -0.47 -0.04 1.41 1.04 1ozaA1 ALA 165 H 0.14 0.75 0.36 -0.55 8.40 9.10 1ozaA1 ALA 165 HA 0.33 0.11 0.44 -0.75 4.34 4.46 1ozaA1 ALA 165 HB3 0.26 0.01 0.03 -0.04 1.41 1.66 1ozaA1 SER 166 H 0.09 0.47 -0.01 -0.55 8.46 8.47 1ozaA1 SER 166 HA 0.05 0.02 0.33 -0.75 4.49 4.14 1ozaA1 SER 166 HB2 0.01 -0.05 0.04 -0.04 3.95 3.90 1ozaA1 SER 166 HB3 0.02 0.15 0.17 -0.04 3.93 4.23 1ozaA1 GLY 167 H 0.17 0.26 -0.49 -0.55 8.43 7.82 1ozaA1 GLY 167 HA2 0.11 0.03 0.34 -0.51 4.01 3.99 1ozaA1 GLY 167 HA3 0.25 0.02 0.22 -0.51 4.01 3.99 1ozaA1 ALA 168 H 0.12 0.46 -0.34 -0.55 8.40 8.09 1ozaA1 ALA 168 HA 0.05 0.11 0.69 -0.75 4.34 4.43 1ozaA1 ALA 168 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 1ozaA1 GLY 169 H 0.03 0.30 0.04 -0.55 8.43 8.25 1ozaA1 GLY 169 HA2 0.00 0.05 0.33 -0.51 4.01 3.89 1ozaA1 GLY 169 HA3 -0.03 0.17 0.82 -0.51 4.01 4.46 1ozaA1 ALA 170 H -0.01 0.18 0.22 -0.55 8.40 8.23 1ozaA1 ALA 170 HA -0.00 0.10 0.49 -0.75 4.34 4.17 1ozaA1 ALA 170 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 1ozaA1 LYS 171 H -0.04 0.15 -0.03 -0.55 8.42 7.94 1ozaA1 LYS 171 HA -0.03 0.12 0.47 -0.75 4.32 4.13 1ozaA1 LYS 171 HB2 -0.06 0.03 0.05 -0.04 1.87 1.85 1ozaA1 LYS 171 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 1ozaA1 LYS 171 HG2 -0.03 0.04 0.04 -0.04 1.46 1.46 1ozaA1 LYS 171 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.39 1ozaA1 LYS 171 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1ozaA1 LYS 171 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1ozaA1 LYS 171 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1ozaA1 LYS 171 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.90 1ozaA1 ASN 172 H -0.08 0.15 -0.55 -0.55 8.53 7.50 1ozaA1 ASN 172 HA -0.26 0.05 0.44 -0.75 4.76 4.24 1ozaA1 ASN 172 HB2 -0.10 0.21 0.05 -0.04 2.88 3.00 1ozaA1 ASN 172 HB3 -0.40 0.01 -0.02 -0.04 2.79 2.33 1ozaA1 ASN 172 HD21 -0.18 0.14 -0.13 -0.04 7.03 6.82 1ozaA1 ASN 172 HD22 -0.13 -0.22 -0.26 -0.04 7.74 7.09 1ozaA1 MET 173 H 0.02 0.39 -0.12 -0.55 8.47 8.22 1ozaA1 MET 173 HA 0.12 0.03 0.45 -0.75 4.52 4.36 1ozaA1 MET 173 HB2 0.03 0.16 0.18 -0.04 2.15 2.48 1ozaA1 MET 173 HB3 0.05 -0.02 0.04 -0.04 2.03 2.05 1ozaA1 MET 173 HG2 0.07 -0.01 0.02 -0.04 2.63 2.67 1ozaA1 MET 173 HG3 0.06 0.16 -0.16 -0.04 2.56 2.58 1ozaA1 MET 173 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 1ozaA1 ARG 174 H 0.02 0.41 -0.17 -0.55 8.46 8.17 1ozaA1 ARG 174 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1ozaA1 ARG 174 HB2 -0.01 0.07 0.15 -0.04 1.90 2.08 1ozaA1 ARG 174 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1ozaA1 ARG 174 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1ozaA1 ARG 174 HG3 -0.00 0.22 0.10 -0.04 1.67 1.95 1ozaA1 ARG 174 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 1ozaA1 ARG 174 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.07 1ozaA1 GLU 175 H 0.03 0.44 -0.22 -0.55 8.60 8.30 1ozaA1 GLU 175 HA -0.01 0.04 0.45 -0.75 4.29 4.02 1ozaA1 GLU 175 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1ozaA1 GLU 175 HB3 0.14 0.08 0.18 -0.04 1.99 2.35 1ozaA1 GLU 175 HG2 0.14 0.01 -0.10 -0.04 2.34 2.35 1ozaA1 GLU 175 HG3 -0.02 0.08 0.06 -0.04 2.34 2.41 1ozaA1 LEU 176 H 0.19 0.55 -0.15 -0.55 8.37 8.41 1ozaA1 LEU 176 HA 0.06 -0.08 0.44 -0.75 4.35 4.02 1ozaA1 LEU 176 HB2 0.13 0.00 0.11 -0.04 1.64 1.84 1ozaA1 LEU 176 HB3 0.12 0.15 0.20 -0.04 1.64 2.07 1ozaA1 LEU 176 HG 0.05 0.02 -0.36 -0.04 1.64 1.31 1ozaA1 LEU 176 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1ozaA1 LEU 176 HD23 0.06 0.02 -0.25 -0.04 0.89 0.68 1ozaA1 LEU 177 H 0.05 0.52 -0.14 -0.55 8.37 8.25 1ozaA1 LEU 177 HA 0.03 0.01 0.44 -0.75 4.35 4.07 1ozaA1 LEU 177 HB2 0.02 0.12 0.18 -0.04 1.64 1.92 1ozaA1 LEU 177 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 1ozaA1 LEU 177 HG 0.04 0.06 0.07 -0.04 1.64 1.77 1ozaA1 LEU 177 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1ozaA1 LEU 177 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1ozaA1 SER 178 H -0.00 0.53 -0.14 -0.55 8.46 8.30 1ozaA1 SER 178 HA -0.01 0.02 0.48 -0.75 4.49 4.22 1ozaA1 SER 178 HB2 -0.06 0.09 0.22 -0.04 3.95 4.16 1ozaA1 SER 178 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.88 1ozaA1 GLN 179 H -0.06 0.61 -0.07 -0.55 8.47 8.41 1ozaA1 GLN 179 HA -0.28 0.06 0.48 -0.75 4.36 3.87 1ozaA1 GLN 179 HB2 -0.00 0.13 0.31 -0.04 2.15 2.54 1ozaA1 GLN 179 HB3 0.15 -0.14 0.09 -0.04 2.02 2.08 1ozaA1 GLN 179 HG2 -1.00 0.03 0.06 -0.04 2.40 1.44 1ozaA1 GLN 179 HG3 -0.25 0.21 0.15 -0.04 2.39 2.45 1ozaA1 GLN 179 HE21 0.11 -0.01 0.10 -0.04 6.97 7.13 1ozaA1 GLN 179 HE22 -0.08 0.71 0.22 -0.04 7.69 8.50 1ozaA1 MET 180 H 0.04 0.54 -0.07 -0.55 8.47 8.42 1ozaA1 MET 180 HA 0.08 -0.01 0.42 -0.75 4.52 4.26 1ozaA1 MET 180 HB2 0.04 0.12 0.14 -0.04 2.15 2.40 1ozaA1 MET 180 HB3 0.04 -0.02 0.05 -0.04 2.03 2.05 1ozaA1 MET 180 HG2 0.05 -0.06 0.04 -0.04 2.63 2.61 1ozaA1 MET 180 HG3 0.04 0.27 0.11 -0.04 2.56 2.95 1ozaA1 MET 180 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1ozaA1 GLY 181 H 0.03 0.45 -0.19 -0.55 8.43 8.18 1ozaA1 GLY 181 HA2 0.03 0.01 0.46 -0.51 4.01 4.01 1ozaA1 GLY 181 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 1ozaA1 LEU 182 H 0.06 0.54 -0.10 -0.55 8.37 8.32 1ozaA1 LEU 182 HA 0.08 0.00 0.40 -0.75 4.35 4.08 1ozaA1 LEU 182 HB2 0.15 0.13 0.21 -0.04 1.64 2.09 1ozaA1 LEU 182 HB3 0.31 -0.00 -0.07 -0.04 1.64 1.84 1ozaA1 LEU 182 HG 0.14 0.01 0.02 -0.04 1.64 1.76 1ozaA1 LEU 182 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1ozaA1 LEU 182 HD23 -0.09 0.04 0.02 -0.04 0.89 0.83 1ozaA1 LEU 183 H 0.16 0.46 -0.18 -0.55 8.37 8.26 1ozaA1 LEU 183 HA 0.06 0.05 0.46 -0.75 4.35 4.17 1ozaA1 LEU 183 HB2 0.08 0.08 0.14 -0.04 1.64 1.91 1ozaA1 LEU 183 HB3 0.04 -0.04 0.03 -0.04 1.64 1.62 1ozaA1 LEU 183 HG 0.29 0.35 0.09 -0.04 1.64 2.33 1ozaA1 LEU 183 HD13 0.09 -0.06 -0.04 -0.04 0.93 0.88 1ozaA1 LEU 183 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 1ozaA1 GLU 184 H 0.05 0.47 -0.11 -0.55 8.60 8.47 1ozaA1 GLU 184 HA 0.02 0.04 0.44 -0.75 4.29 4.04 1ozaA1 GLU 184 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1ozaA1 GLU 184 HB3 0.03 0.08 0.16 -0.04 1.99 2.23 1ozaA1 GLU 184 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 1ozaA1 GLU 184 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 1ozaA1 GLN 185 H 0.04 0.73 -0.00 -0.55 8.47 8.69 1ozaA1 GLN 185 HA 0.02 -0.05 0.37 -0.75 4.36 3.95 1ozaA1 GLN 185 HB2 0.04 0.13 0.16 -0.04 2.15 2.44 1ozaA1 GLN 185 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 1ozaA1 GLN 185 HG2 0.03 0.06 0.08 -0.04 2.40 2.53 1ozaA1 GLN 185 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1ozaA1 GLN 185 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.93 1ozaA1 GLN 185 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1ozaA1 ALA 186 H 0.04 0.37 -0.67 -0.55 8.40 7.59 1ozaA1 ALA 186 HA 0.02 0.01 0.45 -0.75 4.34 4.07 1ozaA1 ALA 186 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 1ozaA1 VAL 187 H 0.02 0.61 -0.26 -0.55 8.24 8.07 1ozaA1 VAL 187 HA 0.01 0.14 0.89 -0.75 4.13 4.41 1ozaA1 VAL 187 HB 0.00 -0.15 0.19 -0.04 2.12 2.12 1ozaA1 VAL 187 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 1ozaA1 VAL 187 HG23 0.01 0.05 0.00 -0.04 0.95 0.97 1ozaA1 SER 188 H 0.01 0.34 -0.16 -0.55 8.46 8.11 1ozaA1 SER 188 HA 0.01 0.07 0.30 -0.75 4.49 4.11 1ozaA1 SER 188 HB2 0.02 0.07 0.14 -0.04 3.95 4.13 1ozaA1 SER 188 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1ozaA1 SER 189 H 0.01 0.13 -0.20 -0.55 8.46 7.85 1ozaA1 SER 189 HA 0.01 0.12 0.49 -0.75 4.49 4.35 1ozaA1 SER 189 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1ozaA1 SER 189 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 1ozaA1 GLU 190 H 0.01 0.09 -0.16 -0.55 8.60 7.98 1ozaA1 GLU 190 HA 0.00 -0.00 0.40 -0.75 4.29 3.94 1ozaA1 GLU 190 HB2 0.00 0.13 0.14 -0.04 2.09 2.32 1ozaA1 GLU 190 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1ozaA1 GLU 190 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1ozaA1 GLU 190 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1ozaA1 LEU 191 H 0.01 0.56 -0.22 -0.55 8.37 8.17 1ozaA1 LEU 191 HA 0.00 0.02 0.34 -0.75 4.35 3.96 1ozaA1 LEU 191 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 1ozaA1 LEU 191 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.54 1ozaA1 LEU 191 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 1ozaA1 LEU 191 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1ozaA1 LEU 191 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1ozaA1 LYS 192 H 0.01 0.25 -0.50 -0.55 8.42 7.63 1ozaA1 LYS 192 HA 0.01 0.01 0.42 -0.75 4.32 4.00 1ozaA1 LYS 192 HB2 0.00 0.22 0.21 -0.04 1.87 2.26 1ozaA1 LYS 192 HB3 0.00 -0.10 0.03 -0.04 1.79 1.69 1ozaA1 LYS 192 HG2 0.01 0.37 0.16 -0.04 1.46 1.96 1ozaA1 LYS 192 HG3 0.01 -0.11 0.04 -0.04 1.46 1.35 1ozaA1 LYS 192 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1ozaA1 LYS 192 HD3 0.01 0.02 0.00 -0.04 1.68 1.66 1ozaA1 LYS 192 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1ozaA1 LYS 192 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1ozaA1 ASP 193 H 0.00 0.29 -0.11 -0.55 8.40 8.04 1ozaA1 ASP 193 HA 0.00 0.20 0.90 -0.75 4.63 4.98 1ozaA1 ASP 193 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 1ozaA1 ASP 193 HB3 0.00 0.02 0.07 -0.04 2.70 2.74 1ozaA1 PRO 194 HA 0.00 0.14 0.40 -0.51 4.44 4.47 1ozaA1 PRO 194 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 1ozaA1 PRO 194 HB3 0.00 0.05 0.13 -0.04 2.02 2.17 1ozaA1 PRO 194 HG2 0.00 -0.02 0.01 -0.04 2.03 1.98 1ozaA1 PRO 194 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1ozaA1 PRO 194 HD2 0.00 0.01 0.28 -0.04 3.68 3.94 1ozaA1 PRO 194 HD3 0.00 0.31 0.27 -0.04 3.65 4.20 1ozaA1 ALA 195 H 0.00 0.01 -0.61 -0.55 8.40 7.25 1ozaA1 ALA 195 HA 0.00 0.25 0.96 -0.75 4.34 4.80 1ozaA1 ALA 195 HB3 0.00 -0.02 0.01 -0.04 1.41 1.37 1ozaA1 SER 196 H 0.00 0.43 -0.05 -0.55 8.46 8.30 1ozaA1 SER 196 HA 0.00 -0.01 0.43 -0.75 4.49 4.15 1ozaA1 SER 196 HB2 0.00 -0.14 0.09 -0.04 3.95 3.86 1ozaA1 SER 196 HB3 0.00 -0.00 0.19 -0.04 3.93 4.08 1ozaA1 SER 197 H 0.00 0.09 0.17 -0.55 8.46 8.18 1ozaA1 SER 197 HA -0.00 0.16 0.61 -0.75 4.49 4.50 1ozaA1 SER 197 HB2 -0.00 0.14 0.15 -0.04 3.95 4.21 1ozaA1 SER 197 HB3 -0.00 -0.00 0.23 -0.04 3.93 4.11 1ozaA1 ILE 198 H -0.00 0.26 0.22 -0.55 8.25 8.18 1ozaA1 ILE 198 HA -0.00 0.15 0.40 -0.75 4.18 3.97 1ozaA1 ILE 198 HB 0.00 0.13 0.12 -0.04 1.89 2.10 1ozaA1 ILE 198 HG12 -0.00 0.05 -0.00 -0.04 1.49 1.50 1ozaA1 ILE 198 HG13 -0.00 -0.06 -0.09 -0.04 1.21 1.02 1ozaA1 ILE 198 HG23 -0.00 0.01 0.00 -0.04 0.93 0.89 1ozaA1 ILE 198 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1ozaA1 LEU 199 H -0.00 0.10 -0.11 -0.55 8.37 7.81 1ozaA1 LEU 199 HA -0.00 0.13 0.48 -0.75 4.35 4.20 1ozaA1 LEU 199 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 1ozaA1 LEU 199 HB3 -0.00 0.06 0.01 -0.04 1.64 1.67 1ozaA1 LEU 199 HG -0.00 -0.04 0.05 -0.04 1.64 1.60 1ozaA1 LEU 199 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1ozaA1 LEU 199 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1ozaA1 ASP 200 H -0.00 0.08 -0.30 -0.55 8.40 7.63 1ozaA1 ASP 200 HA -0.00 0.08 0.42 -0.75 4.63 4.37 1ozaA1 ASP 200 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1ozaA1 ASP 200 HB3 -0.00 0.15 0.15 -0.04 2.70 2.96 1ozaA1 ILE 201 H -0.00 0.38 -0.23 -0.55 8.25 7.86 1ozaA1 ILE 201 HA -0.00 0.04 0.39 -0.75 4.18 3.85 1ozaA1 ILE 201 HB -0.00 0.09 0.18 -0.04 1.89 2.11 1ozaA1 ILE 201 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.38 1ozaA1 ILE 201 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.16 1ozaA1 ILE 201 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1ozaA1 ILE 201 HD13 0.00 0.02 -0.23 -0.04 0.88 0.63 1ozaA1 GLU 202 H -0.01 0.58 -0.09 -0.55 8.60 8.54 1ozaA1 GLU 202 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1ozaA1 GLU 202 HB2 -0.01 0.04 0.12 -0.04 2.09 2.21 1ozaA1 GLU 202 HB3 -0.01 0.04 0.18 -0.04 1.99 2.15 1ozaA1 GLU 202 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1ozaA1 GLU 202 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 1ozaA1 ARG 203 H -0.01 0.57 -0.17 -0.55 8.46 8.30 1ozaA1 ARG 203 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1ozaA1 ARG 203 HB2 -0.01 0.11 0.16 -0.04 1.90 2.12 1ozaA1 ARG 203 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 1ozaA1 ARG 203 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1ozaA1 ARG 203 HG3 -0.01 0.24 0.10 -0.04 1.67 1.96 1ozaA1 ARG 203 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ozaA1 ARG 203 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1ozaA1 LYS 204 H -0.01 0.45 -0.28 -0.55 8.42 8.02 1ozaA1 LYS 204 HA -0.02 0.01 0.49 -0.75 4.32 4.06 1ozaA1 LYS 204 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 1ozaA1 LYS 204 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 1ozaA1 LYS 204 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1ozaA1 LYS 204 HG3 -0.01 0.16 0.09 -0.04 1.46 1.66 1ozaA1 LYS 204 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 1ozaA1 LYS 204 HD3 -0.00 0.15 0.09 -0.04 1.68 1.87 1ozaA1 LYS 204 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1ozaA1 LYS 204 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1ozaA1 VAL 205 H -0.02 0.57 -0.01 -0.55 8.24 8.23 1ozaA1 VAL 205 HA -0.04 0.06 0.49 -0.75 4.13 3.89 1ozaA1 VAL 205 HB -0.02 0.06 0.18 -0.04 2.12 2.29 1ozaA1 VAL 205 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1ozaA1 VAL 205 HG23 -0.00 0.10 0.03 -0.04 0.95 1.03 1ozaA1 THR 206 H -0.04 0.76 -0.07 -0.55 8.28 8.37 1ozaA1 THR 206 HA -0.09 -0.00 0.39 -0.75 4.39 3.93 1ozaA1 THR 206 HB -0.04 0.08 0.10 -0.04 4.32 4.42 1ozaA1 THR 206 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 1ozaA1 ALA 207 H -0.05 0.51 -0.23 -0.55 8.40 8.09 1ozaA1 ALA 207 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 1ozaA1 ALA 207 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 1ozaA1 LYS 208 H -0.09 0.53 -0.25 -0.55 8.42 8.06 1ozaA1 LYS 208 HA -0.06 -0.03 0.41 -0.75 4.32 3.89 1ozaA1 LYS 208 HB2 -0.03 0.04 0.14 -0.04 1.87 1.98 1ozaA1 LYS 208 HB3 -0.11 0.13 0.19 -0.04 1.79 1.96 1ozaA1 LYS 208 HG2 0.08 0.10 -0.16 -0.04 1.46 1.44 1ozaA1 LYS 208 HG3 0.00 -0.05 -0.31 -0.04 1.46 1.06 1ozaA1 LYS 208 HD2 0.06 -0.06 0.06 -0.04 1.69 1.71 1ozaA1 LYS 208 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1ozaA1 LYS 208 HE2 0.16 0.02 -0.04 -0.04 2.99 3.08 1ozaA1 LYS 208 HE3 0.35 -0.03 -0.08 -0.04 2.99 3.18 1ozaA1 MET 209 H -0.34 0.54 -0.06 -0.55 8.47 8.06 1ozaA1 MET 209 HA -2.29 0.01 0.43 -0.75 4.52 1.92 1ozaA1 MET 209 HB2 -0.62 -0.15 0.08 -0.04 2.15 1.42 1ozaA1 MET 209 HB3 -0.49 0.01 0.09 -0.04 2.03 1.60 1ozaA1 MET 209 HG2 -0.19 0.10 0.07 -0.04 2.63 2.57 1ozaA1 MET 209 HG3 -0.20 0.05 -0.27 -0.04 2.56 2.10 1ozaA1 MET 209 HE3 -0.06 0.02 -0.10 -0.04 2.10 1.92 1ozaA1 ARG 210 H -0.20 0.32 -0.59 -0.55 8.46 7.44 1ozaA1 ARG 210 HA -0.07 0.10 0.73 -0.75 4.34 4.34 1ozaA1 ARG 210 HB2 -0.07 0.12 0.09 -0.04 1.90 1.99 1ozaA1 ARG 210 HB3 -0.04 -0.10 0.10 -0.04 1.80 1.72 1ozaA1 ARG 210 HG2 -0.05 -0.05 -0.01 -0.04 1.67 1.52 1ozaA1 ARG 210 HG3 -0.09 0.02 -0.09 -0.04 1.67 1.47 1ozaA1 ARG 210 HD2 -0.05 0.04 -0.10 -0.04 3.22 3.07 1ozaA1 ARG 210 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.07 1ozaA1 ALA 211 H -0.09 0.35 -0.24 -0.55 8.40 7.87 1ozaA1 ALA 211 HA 0.01 0.02 0.51 -0.75 4.34 4.13 1ozaA1 ALA 211 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1ozaA1 ASP 212 H 0.03 0.12 0.18 -0.55 8.40 8.19 1ozaA1 ASP 212 HA 0.05 0.15 0.39 -0.75 4.63 4.47 1ozaA1 ASP 212 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 1ozaA1 ASP 212 HB3 0.03 0.01 0.08 -0.04 2.70 2.77 1ozaA1 ASN 213 H 0.07 0.03 -0.32 -0.55 8.53 7.76 1ozaA1 ASN 213 HA 0.05 0.15 0.59 -0.75 4.76 4.80 1ozaA1 ASN 213 HB2 0.04 -0.00 0.12 -0.04 2.88 2.99 1ozaA1 ASN 213 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 1ozaA1 ASN 213 HD21 0.06 0.02 -0.05 -0.04 7.03 7.02 1ozaA1 ASN 213 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.72 1ozaA1 PHE 214 H 0.20 0.50 -0.57 -0.55 8.34 7.92 1ozaA1 PHE 214 HA 0.02 0.07 0.57 -0.75 4.62 4.52 1ozaA1 PHE 214 HB2 0.01 0.13 0.06 -0.04 3.15 3.31 1ozaA1 PHE 214 HB3 0.02 0.04 0.01 -0.04 3.06 3.09 1ozaA1 PHE 214 HD2 0.02 0.01 -0.10 -0.04 7.28 7.16 1ozaA1 PHE 214 HE2 0.01 -0.11 -0.02 -0.04 7.38 7.21 1ozaA1 PHE 214 HZ 0.01 -0.10 0.02 -0.04 7.32 7.21 1ozaA1 PRO 215 HA -0.06 -0.01 0.45 -0.51 4.44 4.31 1ozaA1 PRO 215 HB2 -0.11 -0.09 0.11 -0.04 2.28 2.14 1ozaA1 PRO 215 HB3 -0.10 0.07 0.10 -0.04 2.02 2.05 1ozaA1 PRO 215 HG2 -0.45 -0.03 0.15 -0.04 2.03 1.66 1ozaA1 PRO 215 HG3 -0.22 0.03 0.06 -0.04 2.03 1.86 1ozaA1 PRO 215 HD2 -0.79 0.07 0.18 -0.04 3.68 3.10 1ozaA1 PRO 215 HD3 -0.16 0.28 0.25 -0.04 3.65 3.97 1ozaA1 THR 216 H 0.01 0.28 0.22 -0.55 8.28 8.23 1ozaA1 THR 216 HA 0.07 0.16 0.85 -0.75 4.39 4.71 1ozaA1 THR 216 HB 0.12 -0.13 -0.07 -0.04 4.32 4.21 1ozaA1 THR 216 HG23 0.21 0.07 -0.44 -0.04 1.22 1.02 1ozaA1 ASP 217 H 0.00 0.12 0.01 -0.55 8.40 7.99 1ozaA1 ASP 217 HA 0.01 0.17 0.40 -0.75 4.63 4.45 1ozaA1 ASP 217 HB2 -0.02 -0.06 0.07 -0.04 2.71 2.67 1ozaA1 ASP 217 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 1ozaA1 ASN 218 H -0.03 0.05 -0.16 -0.55 8.53 7.84 1ozaA1 ASN 218 HA -0.11 0.14 0.44 -0.75 4.76 4.48 1ozaA1 ASN 218 HB2 -0.19 -0.01 0.01 -0.04 2.88 2.64 1ozaA1 ASN 218 HB3 -0.37 -0.02 -0.09 -0.04 2.79 2.27 1ozaA1 ASN 218 HD21 -0.05 0.02 -0.05 -0.04 7.03 6.92 1ozaA1 ASN 218 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 1ozaA1 PHE 219 H 0.13 -0.00 -0.23 -0.55 8.34 7.68 1ozaA1 PHE 219 HA 0.03 0.20 0.86 -0.75 4.62 4.96 1ozaA1 PHE 219 HB2 0.03 0.10 0.08 -0.04 3.15 3.32 1ozaA1 PHE 219 HB3 0.04 0.07 -0.05 -0.04 3.06 3.08 1ozaA1 PHE 219 HD2 0.03 0.04 -0.01 -0.04 7.28 7.30 1ozaA1 PHE 219 HE2 0.04 0.04 0.01 -0.04 7.38 7.43 1ozaA1 PHE 219 HZ 0.04 -0.08 -0.05 -0.04 7.32 7.19 1ozaA1 GLY 220 H 0.12 0.50 0.04 -0.55 8.43 8.54 1ozaA1 GLY 220 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 1ozaA1 GLY 220 HA3 0.05 0.10 0.59 -0.51 4.01 4.24 1ozaA1 ALA 221 H 0.16 0.16 -0.05 -0.55 8.40 8.12 1ozaA1 ALA 221 HA 0.08 0.08 0.38 -0.75 4.34 4.12 1ozaA1 ALA 221 HB3 0.05 0.05 -0.08 -0.04 1.41 1.40 1ozaA1 ALA 222 H 0.09 0.18 0.08 -0.55 8.40 8.21 1ozaA1 ALA 222 HA 0.22 0.03 0.46 -0.75 4.34 4.29 1ozaA1 ALA 222 HB3 0.16 0.04 0.01 -0.04 1.41 1.57 1ozaA1 LEU 223 H 0.04 -0.03 0.13 -0.55 8.37 7.96 1ozaA1 LEU 223 HA -0.14 0.24 0.65 -0.75 4.35 4.34 1ozaA1 LEU 223 HB2 -0.82 0.07 -0.13 -0.04 1.64 0.72 1ozaA1 LEU 223 HB3 -0.34 -0.09 0.05 -0.04 1.64 1.21 1ozaA1 LEU 223 HG -0.20 -0.02 -0.46 -0.04 1.64 0.93 1ozaA1 LEU 223 HD13 -0.27 -0.00 -0.32 -0.04 0.93 0.29 1ozaA1 LEU 223 HD23 -0.73 0.03 -0.13 -0.04 0.89 0.02 1ozaA1 GLY 224 H 0.02 0.01 0.12 -0.55 8.43 8.04 1ozaA1 GLY 224 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 1ozaA1 GLY 224 HA3 0.11 0.02 0.29 -0.51 4.01 3.93 1ozaA1 GLY 225 H 0.07 0.08 -0.14 -0.55 8.43 7.90 1ozaA1 GLY 225 HA2 0.02 0.21 0.88 -0.51 4.01 4.62 1ozaA1 GLY 225 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 1ozaA1 SER 226 H 0.00 0.74 -0.47 -0.55 8.46 8.19 1ozaA1 SER 226 HA 0.00 0.12 0.63 -0.75 4.49 4.49 1ozaA1 SER 226 HB2 0.00 -0.08 -0.41 -0.04 3.95 3.42 1ozaA1 SER 226 HB3 -0.00 0.12 -0.30 -0.04 3.93 3.71 1ozaA1 LEU 227 H -0.01 0.33 0.19 -0.55 8.37 8.34 1ozaA1 LEU 227 HA -0.04 0.15 0.55 -0.75 4.35 4.25 1ozaA1 LEU 227 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.64 1ozaA1 LEU 227 HB3 -0.00 0.12 0.06 -0.04 1.64 1.78 1ozaA1 LEU 227 HG 0.00 -0.06 -0.18 -0.04 1.64 1.36 1ozaA1 LEU 227 HD13 0.00 -0.01 -0.25 -0.04 0.93 0.63 1ozaA1 LEU 227 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1ozaA1 ILE 228 H -0.01 0.50 0.27 -0.55 8.25 8.46 1ozaA1 ILE 228 HA 0.04 0.25 0.98 -0.75 4.18 4.70 1ozaA1 ILE 228 HB 0.06 -0.10 0.23 -0.04 1.89 2.04 1ozaA1 ILE 228 HG12 0.02 0.10 -0.19 -0.04 1.49 1.38 1ozaA1 ILE 228 HG13 -0.05 -0.11 -0.39 -0.04 1.21 0.61 1ozaA1 ILE 228 HG23 0.13 0.01 -0.01 -0.04 0.93 1.02 1ozaA1 ILE 228 HD13 0.02 0.02 -0.22 -0.04 0.88 0.66 1ozaA1 PRO 229 HA 0.04 0.06 0.57 -0.51 4.44 4.59 1ozaA1 PRO 229 HB2 0.07 0.01 0.20 -0.04 2.28 2.53 1ozaA1 PRO 229 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1ozaA1 PRO 229 HG2 0.14 0.05 0.03 -0.04 2.03 2.20 1ozaA1 PRO 229 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1ozaA1 PRO 229 HD2 0.08 0.16 0.19 -0.04 3.68 4.07 1ozaA1 PRO 229 HD3 0.04 0.17 -0.03 -0.04 3.65 3.79 1ozaA1 TRP 230 H 0.20 0.42 -0.41 -0.55 7.97 7.64 1ozaA1 TRP 230 HA 0.02 -0.04 0.63 -0.75 4.62 4.48 1ozaA1 TRP 230 HB2 0.01 0.09 -0.28 -0.04 3.23 3.01 1ozaA1 TRP 230 HB3 0.03 0.03 -0.03 -0.04 3.23 3.22 1ozaA1 TRP 230 HD1 0.03 0.06 -0.48 -0.04 7.22 6.79 1ozaA1 TRP 230 HE1 0.02 0.18 0.12 -0.04 10.20 10.48 1ozaA1 TRP 230 HE3 0.01 0.08 0.02 -0.04 7.59 7.66 1ozaA1 TRP 230 HZ2 0.00 -0.16 -0.01 -0.04 7.44 7.23 1ozaA1 TRP 230 HZ3 0.01 0.03 0.01 -0.04 7.13 7.14 1ozaA1 TRP 230 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1ozaA1 ILE 231 H -0.17 -0.05 0.13 -0.55 8.25 7.61 1ozaA1 ILE 231 HA 0.18 0.33 1.06 -0.75 4.18 5.00 1ozaA1 ILE 231 HB -0.02 -0.28 0.19 -0.04 1.89 1.74 1ozaA1 ILE 231 HG12 -0.01 0.14 -0.21 -0.04 1.49 1.37 1ozaA1 ILE 231 HG13 -0.02 -0.10 -0.14 -0.04 1.21 0.91 1ozaA1 ILE 231 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 1ozaA1 ILE 231 HD13 0.06 0.04 -0.24 -0.04 0.88 0.69 1ozaA1 ASP 232 H -0.02 -0.19 0.14 -0.55 8.40 7.78 1ozaA1 ASP 232 HA 0.14 0.31 0.74 -0.75 4.63 5.07 1ozaA1 ASP 232 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 1ozaA1 ASP 232 HB3 0.03 -0.20 0.26 -0.04 2.70 2.75 1ozaA1 LYS 233 H 0.10 0.08 0.20 -0.55 8.42 8.24 1ozaA1 LYS 233 HA 0.38 0.25 0.76 -0.75 4.32 4.95 1ozaA1 LYS 233 HB2 0.06 -0.03 0.12 -0.04 1.87 1.97 1ozaA1 LYS 233 HB3 0.10 0.09 0.13 -0.04 1.79 2.07 1ozaA1 LYS 233 HG2 0.11 0.09 0.01 -0.04 1.46 1.63 1ozaA1 LYS 233 HG3 0.09 -0.09 0.04 -0.04 1.46 1.46 1ozaA1 LYS 233 HD2 0.04 0.02 0.03 -0.04 1.69 1.73 1ozaA1 LYS 233 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1ozaA1 LYS 233 HE2 0.04 0.02 0.05 -0.04 2.99 3.06 1ozaA1 LYS 233 HE3 0.04 0.03 0.04 -0.04 2.99 3.05 1ozaA1 LEU 234 H 0.34 0.15 0.17 -0.55 8.37 8.49 1ozaA1 LEU 234 HA 0.11 0.09 0.45 -0.75 4.35 4.25 1ozaA1 LEU 234 HB2 0.60 0.04 0.10 -0.04 1.64 2.35 1ozaA1 LEU 234 HB3 0.21 -0.02 0.12 -0.04 1.64 1.91 1ozaA1 LEU 234 HG 0.10 -0.06 -0.37 -0.04 1.64 1.27 1ozaA1 LEU 234 HD13 0.17 0.02 -0.10 -0.04 0.93 0.97 1ozaA1 LEU 234 HD23 0.15 0.01 -0.02 -0.04 0.89 0.99 1ozaA1 LEU 235 H -0.02 0.72 0.16 -0.55 8.37 8.69 1ozaA1 LEU 235 HA -0.08 0.16 0.74 -0.75 4.35 4.42 1ozaA1 LEU 235 HB2 -0.08 -0.03 -0.23 -0.04 1.64 1.26 1ozaA1 LEU 235 HB3 -0.02 -0.12 0.15 -0.04 1.64 1.61 1ozaA1 LEU 235 HG -0.18 -0.00 -0.06 -0.04 1.64 1.36 1ozaA1 LEU 235 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.74 1ozaA1 LEU 235 HD23 -0.47 0.02 -0.02 -0.04 0.89 0.37 1ozaA1 PRO 236 HA 0.03 0.07 0.35 -0.51 4.44 4.38 1ozaA1 PRO 236 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 1ozaA1 PRO 236 HB3 0.01 0.07 0.04 -0.04 2.02 2.11 1ozaA1 PRO 236 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 1ozaA1 PRO 236 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1ozaA1 PRO 236 HD2 -0.04 0.08 0.15 -0.04 3.68 3.83 1ozaA1 PRO 236 HD3 0.00 0.49 -0.21 -0.04 3.65 3.89 1ozaA1 GLU 237 H -0.00 0.08 -0.17 -0.55 8.60 7.96 1ozaA1 GLU 237 HA 0.01 0.10 0.36 -0.75 4.29 4.00 1ozaA1 GLU 237 HB2 0.01 -0.06 0.08 -0.04 2.09 2.07 1ozaA1 GLU 237 HB3 0.04 0.04 -0.06 -0.04 1.99 1.97 1ozaA1 GLU 237 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1ozaA1 GLU 237 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1ozaA1 THR 238 H 0.02 0.35 -0.16 -0.55 8.28 7.94 1ozaA1 THR 238 HA 0.01 0.30 1.10 -0.75 4.39 5.05 1ozaA1 THR 238 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1ozaA1 THR 238 HG23 0.07 0.00 -0.17 -0.04 1.22 1.09 1ozaA1 GLY 239 H 0.01 0.42 0.12 -0.55 8.43 8.43 1ozaA1 GLY 239 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1ozaA1 GLY 239 HA3 -0.00 0.17 0.66 -0.51 4.01 4.32 1ozaA1 GLN 240 H -0.01 -0.01 -0.33 -0.55 8.47 7.58 1ozaA1 GLN 240 HA -0.12 0.14 0.54 -0.75 4.36 4.17 1ozaA1 GLN 240 HB2 0.08 -0.04 -0.03 -0.04 2.15 2.12 1ozaA1 GLN 240 HB3 0.02 -0.08 0.08 -0.04 2.02 2.00 1ozaA1 GLN 240 HG2 -0.02 0.03 0.00 -0.04 2.40 2.37 1ozaA1 GLN 240 HG3 0.00 0.07 -0.08 -0.04 2.39 2.34 1ozaA1 GLN 240 HE21 -0.05 0.04 0.03 -0.04 6.97 6.95 1ozaA1 GLN 240 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 1ozaA1 THR 241 H -0.21 0.06 0.22 -0.55 8.28 7.80 1ozaA1 THR 241 HA -0.26 0.30 0.61 -0.75 4.39 4.29 1ozaA1 THR 241 HB -0.41 0.00 -0.04 -0.04 4.32 3.83 1ozaA1 THR 241 HG23 -1.43 0.05 0.01 -0.04 1.22 -0.20 1ozaA1 LYS 242 H -0.04 0.50 0.13 -0.55 8.42 8.46 1ozaA1 LYS 242 HA 0.03 0.13 0.36 -0.75 4.32 4.09 1ozaA1 LYS 242 HB2 0.02 -0.17 0.21 -0.04 1.87 1.89 1ozaA1 LYS 242 HB3 0.04 0.04 0.00 -0.04 1.79 1.83 1ozaA1 LYS 242 HG2 -0.19 0.05 0.02 -0.04 1.46 1.30 1ozaA1 LYS 242 HG3 -0.05 0.14 0.07 -0.04 1.46 1.58 1ozaA1 LYS 242 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 1ozaA1 LYS 242 HD3 -0.05 0.00 0.01 -0.04 1.68 1.60 1ozaA1 LYS 242 HE2 -0.19 0.04 -0.01 -0.04 2.99 2.79 1ozaA1 LYS 242 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 1ozaA1 GLU 243 H -0.00 -0.01 -0.11 -0.55 8.60 7.93 1ozaA1 GLU 243 HA 0.08 0.11 0.36 -0.75 4.29 4.09 1ozaA1 GLU 243 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 1ozaA1 GLU 243 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.94 1ozaA1 GLU 243 HG2 -0.02 0.04 -0.06 -0.04 2.34 2.26 1ozaA1 GLU 243 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 1ozaA1 GLU 244 H -0.03 0.04 -0.24 -0.55 8.60 7.82 1ozaA1 GLU 244 HA 0.01 0.08 0.45 -0.75 4.29 4.08 1ozaA1 GLU 244 HB2 -0.05 -0.12 0.23 -0.04 2.09 2.11 1ozaA1 GLU 244 HB3 -0.03 0.14 0.15 -0.04 1.99 2.21 1ozaA1 GLU 244 HG2 -0.06 0.08 -0.02 -0.04 2.34 2.29 1ozaA1 GLU 244 HG3 -0.10 -0.18 0.06 -0.04 2.34 2.08 1ozaA1 TRP 245 H 0.24 0.44 -0.18 -0.55 7.97 7.93 1ozaA1 TRP 245 HA 0.01 0.07 0.44 -0.75 4.62 4.38 1ozaA1 TRP 245 HB2 -0.02 -0.01 0.02 -0.04 3.23 3.18 1ozaA1 TRP 245 HB3 -0.01 0.12 0.15 -0.04 3.23 3.45 1ozaA1 TRP 245 HD1 0.01 -0.00 0.01 -0.04 7.22 7.20 1ozaA1 TRP 245 HE1 0.05 0.06 -0.01 -0.04 10.20 10.25 1ozaA1 TRP 245 HE3 0.02 0.06 -0.20 -0.04 7.59 7.43 1ozaA1 TRP 245 HZ2 0.03 0.07 -0.02 -0.04 7.44 7.47 1ozaA1 TRP 245 HZ3 0.02 -0.01 -0.07 -0.04 7.13 7.02 1ozaA1 TRP 245 HH2 0.01 0.05 -0.05 -0.04 7.19 7.17 1ozaA1 LYS 246 H 0.24 0.38 -0.32 -0.55 8.42 8.16 1ozaA1 LYS 246 HA -0.10 -0.01 0.40 -0.75 4.32 3.86 1ozaA1 LYS 246 HB2 0.08 0.16 0.08 -0.04 1.87 2.16 1ozaA1 LYS 246 HB3 0.06 -0.06 0.02 -0.04 1.79 1.77 1ozaA1 LYS 246 HG2 0.32 -0.02 0.01 -0.04 1.46 1.72 1ozaA1 LYS 246 HG3 0.29 0.37 0.08 -0.04 1.46 2.16 1ozaA1 LYS 246 HD2 0.11 -0.05 0.01 -0.04 1.69 1.73 1ozaA1 LYS 246 HD3 0.11 -0.01 -0.02 -0.04 1.68 1.73 1ozaA1 LYS 246 HE2 0.13 -0.08 -0.17 -0.04 2.99 2.84 1ozaA1 LYS 246 HE3 0.11 -0.02 -0.05 -0.04 2.99 2.98 1ozaA1 GLY 247 H 0.00 0.31 -0.36 -0.55 8.43 7.84 1ozaA1 GLY 247 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.72 1ozaA1 GLY 247 HA3 0.01 0.11 0.21 -0.51 4.01 3.83 1ozaA1 TYR 248 H -0.05 0.20 -0.14 -0.55 8.29 7.75 1ozaA1 TYR 248 HA -0.13 0.12 0.57 -0.75 4.56 4.37 1ozaA1 TYR 248 HB2 -0.16 0.10 0.20 -0.04 3.06 3.17 1ozaA1 TYR 248 HB3 -0.38 -0.01 0.17 -0.04 2.98 2.72 1ozaA1 TYR 248 HD2 -0.14 -0.10 0.05 -0.04 7.15 6.93 1ozaA1 TYR 248 HE2 -0.03 0.01 -0.30 -0.04 6.85 6.49 1ozaA1 ALA 249 H -0.61 0.39 0.03 -0.55 8.40 7.67 1ozaA1 ALA 249 HA -0.48 0.11 0.40 -0.75 4.34 3.61 1ozaA1 ALA 249 HB3 -1.16 -0.02 0.07 -0.04 1.41 0.25 1ozaA1 GLU 250 H -0.27 0.36 0.06 -0.55 8.60 8.20 1ozaA1 GLU 250 HA -0.11 0.06 0.40 -0.75 4.29 3.89 1ozaA1 GLU 250 HB2 -0.07 0.17 0.09 -0.04 2.09 2.24 1ozaA1 GLU 250 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 1ozaA1 GLU 250 HG2 0.00 0.04 -0.04 -0.04 2.34 2.31 1ozaA1 GLU 250 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.28 1ozaA1 THR 251 H -0.15 0.40 -0.25 -0.55 8.28 7.74 1ozaA1 THR 251 HA -0.17 -0.03 0.33 -0.75 4.39 3.76 1ozaA1 THR 251 HB -0.14 0.18 0.15 -0.04 4.32 4.46 1ozaA1 THR 251 HG23 -0.34 -0.02 -0.15 -0.04 1.22 0.67 1ozaA1 ASN 252 H -0.22 0.44 -0.22 -0.55 8.53 7.98 1ozaA1 ASN 252 HA -0.15 0.04 0.35 -0.75 4.76 4.25 1ozaA1 ASN 252 HB2 -0.31 0.21 0.08 -0.04 2.88 2.83 1ozaA1 ASN 252 HB3 -0.19 -0.05 -0.36 -0.04 2.79 2.16 1ozaA1 ASN 252 HD21 -0.28 0.38 0.16 -0.04 7.03 7.24 1ozaA1 ASN 252 HD22 -0.59 0.49 0.19 -0.04 7.74 7.79 1ozaA1 LYS 253 H -0.15 0.42 -0.24 -0.55 8.42 7.89 1ozaA1 LYS 253 HA -0.07 -0.02 0.45 -0.75 4.32 3.92 1ozaA1 LYS 253 HB2 -0.09 0.07 0.08 -0.04 1.87 1.89 1ozaA1 LYS 253 HB3 -0.07 0.01 0.10 -0.04 1.79 1.79 1ozaA1 LYS 253 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.28 1ozaA1 LYS 253 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.42 1ozaA1 LYS 253 HD2 -0.02 -0.09 -0.06 -0.04 1.69 1.48 1ozaA1 LYS 253 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1ozaA1 LYS 253 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1ozaA1 LYS 253 HE3 0.01 -0.13 0.00 -0.04 2.99 2.83 1ozaA1 ILE 254 H -0.09 0.60 -0.14 -0.55 8.25 8.08 1ozaA1 ILE 254 HA -0.02 0.07 0.42 -0.75 4.18 3.90 1ozaA1 ILE 254 HB -0.11 0.16 0.15 -0.04 1.89 2.05 1ozaA1 ILE 254 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 1ozaA1 ILE 254 HG13 -0.04 0.08 0.02 -0.04 1.21 1.23 1ozaA1 ILE 254 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.55 1ozaA1 ILE 254 HD13 -0.05 -0.06 -0.16 -0.04 0.88 0.58 1ozaA1 LEU 255 H -0.11 0.45 -0.16 -0.55 8.37 8.00 1ozaA1 LEU 255 HA -0.05 0.06 0.43 -0.75 4.35 4.04 1ozaA1 LEU 255 HB2 -0.11 -0.02 0.02 -0.04 1.64 1.49 1ozaA1 LEU 255 HB3 -0.06 0.01 0.03 -0.04 1.64 1.58 1ozaA1 LEU 255 HG -0.25 0.13 0.02 -0.04 1.64 1.50 1ozaA1 LEU 255 HD13 -0.44 -0.02 -0.09 -0.04 0.93 0.34 1ozaA1 LEU 255 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.58 1ozaA1 GLY 256 H -0.05 0.22 -0.64 -0.55 8.43 7.42 1ozaA1 GLY 256 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1ozaA1 GLY 256 HA3 -0.00 0.05 0.51 -0.51 4.01 4.06 1ozaA1 LEU 257 H -0.07 0.73 0.01 -0.55 8.37 8.49 1ozaA1 LEU 257 HA -0.03 0.19 0.78 -0.75 4.35 4.52 1ozaA1 LEU 257 HB2 -0.06 -0.10 -0.00 -0.04 1.64 1.44 1ozaA1 LEU 257 HB3 -0.03 0.18 0.03 -0.04 1.64 1.78 1ozaA1 LEU 257 HG -0.03 0.01 -0.42 -0.04 1.64 1.15 1ozaA1 LEU 257 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 1ozaA1 LEU 257 HD23 -0.02 0.06 -0.13 -0.04 0.89 0.76 1ozaA1 SER 258 H -0.06 0.18 -0.27 -0.55 8.46 7.77 1ozaA1 SER 258 HA -0.13 0.05 0.25 -0.75 4.49 3.90 1ozaA1 SER 258 HB2 -0.06 0.01 -0.02 -0.04 3.95 3.83 1ozaA1 SER 258 HB3 -0.07 0.01 -0.02 -0.04 3.93 3.80 1ozaA1 ASP 259 H -0.03 0.08 -0.34 -0.55 8.40 7.56 1ozaA1 ASP 259 HA -0.02 0.10 0.51 -0.75 4.63 4.46 1ozaA1 ASP 259 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.65 1ozaA1 ASP 259 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1ozaA1 ASN 260 H -0.03 0.14 -0.51 -0.55 8.53 7.58 1ozaA1 ASN 260 HA -0.00 0.13 0.67 -0.75 4.76 4.80 1ozaA1 ASN 260 HB2 -0.00 -0.02 -0.09 -0.04 2.88 2.72 1ozaA1 ASN 260 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.77 1ozaA1 ASN 260 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1ozaA1 ASN 260 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.72 1ozaA1 PRO 261 HA -0.11 0.02 0.48 -0.51 4.44 4.31 1ozaA1 PRO 261 HB2 -0.59 -0.01 -0.11 -0.04 2.28 1.53 1ozaA1 PRO 261 HB3 -0.34 0.01 0.05 -0.04 2.02 1.69 1ozaA1 PRO 261 HG2 0.05 -0.03 -0.03 -0.04 2.03 1.97 1ozaA1 PRO 261 HG3 -0.09 -0.01 -0.02 -0.04 2.03 1.88 1ozaA1 PRO 261 HD2 -0.01 0.10 -0.14 -0.04 3.68 3.59 1ozaA1 PRO 261 HD3 -0.06 0.32 -0.40 -0.04 3.65 3.47 1ozaA1 ILE 262 H -0.05 0.07 0.14 -0.55 8.25 7.86 1ozaA1 ILE 262 HA 0.11 0.26 0.75 -0.75 4.18 4.55 1ozaA1 ILE 262 HB 0.16 -0.13 0.02 -0.04 1.89 1.90 1ozaA1 ILE 262 HG12 0.06 0.14 -0.02 -0.04 1.49 1.63 1ozaA1 ILE 262 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.17 1ozaA1 ILE 262 HG23 0.14 0.05 -0.33 -0.04 0.93 0.75 1ozaA1 ILE 262 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.95 1ozaA1 PRO 263 HA 0.38 -0.01 0.49 -0.51 4.44 4.80 1ozaA1 PRO 263 HB2 0.18 -0.08 0.16 -0.04 2.28 2.49 1ozaA1 PRO 263 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.98 1ozaA1 PRO 263 HG2 0.12 0.02 0.09 -0.04 2.03 2.22 1ozaA1 PRO 263 HG3 0.15 0.04 0.01 -0.04 2.03 2.19 1ozaA1 PRO 263 HD2 0.21 0.44 0.37 -0.04 3.68 4.66 1ozaA1 PRO 263 HD3 0.16 0.28 0.29 -0.04 3.65 4.35 1ozaA1 VAL 264 H 0.29 0.21 0.13 -0.55 8.24 8.32 1ozaA1 VAL 264 HA 0.15 0.21 0.83 -0.75 4.13 4.57 1ozaA1 VAL 264 HB 0.12 -0.00 -0.22 -0.04 2.12 1.97 1ozaA1 VAL 264 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 1ozaA1 VAL 264 HG23 0.15 0.04 -0.26 -0.04 0.95 0.83 1ozaA1 ASP 265 H 0.08 0.68 0.33 -0.55 8.40 8.94 1ozaA1 ASP 265 HA 0.00 0.12 0.79 -0.75 4.63 4.79 1ozaA1 ASP 265 HB2 -0.10 -0.01 -0.30 -0.04 2.71 2.26 1ozaA1 ASP 265 HB3 -0.08 0.01 -0.04 -0.04 2.70 2.55 1ozaA1 GLY 266 H -0.02 0.27 0.26 -0.55 8.43 8.39 1ozaA1 GLY 266 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 1ozaA1 GLY 266 HA3 0.04 0.27 0.74 -0.51 4.01 4.55 1ozaA1 LEU 267 H -0.00 0.53 0.37 -0.55 8.37 8.71 1ozaA1 LEU 267 HA -0.07 0.12 0.99 -0.75 4.35 4.63 1ozaA1 LEU 267 HB2 -0.04 -0.00 0.16 -0.04 1.64 1.71 1ozaA1 LEU 267 HB3 -0.05 0.06 0.02 -0.04 1.64 1.62 1ozaA1 LEU 267 HG -0.03 -0.08 -0.16 -0.04 1.64 1.33 1ozaA1 LEU 267 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1ozaA1 LEU 267 HD23 -0.05 0.04 0.00 -0.04 0.89 0.84 1ozaA1 CYS 268 H -0.09 0.17 0.13 -0.55 8.50 8.17 1ozaA1 CYS 268 HA -0.06 0.06 0.87 -0.75 4.58 4.70 1ozaA1 CYS 268 HB2 -0.07 -0.11 0.08 -0.04 2.97 2.82 1ozaA1 CYS 268 HB3 -0.05 0.03 -0.08 -0.04 2.97 2.82 1ozaA1 VAL 269 H -0.10 0.26 0.11 -0.55 8.24 7.96 1ozaA1 VAL 269 HA -0.02 0.24 1.03 -0.75 4.13 4.63 1ozaA1 VAL 269 HB -0.21 0.22 0.10 -0.04 2.12 2.19 1ozaA1 VAL 269 HG13 -0.06 0.00 -0.33 -0.04 0.97 0.55 1ozaA1 VAL 269 HG23 -0.09 -0.02 -0.22 -0.04 0.95 0.57 1ozaA1 ARG 270 H 0.01 0.71 0.29 -0.55 8.46 8.92 1ozaA1 ARG 270 HA 0.03 0.11 0.80 -0.75 4.34 4.53 1ozaA1 ARG 270 HB2 0.09 -0.02 0.08 -0.04 1.90 2.01 1ozaA1 ARG 270 HB3 0.01 -0.02 0.26 -0.04 1.80 2.01 1ozaA1 ARG 270 HG2 -0.19 -0.04 -0.10 -0.04 1.67 1.30 1ozaA1 ARG 270 HG3 0.03 0.17 -0.03 -0.04 1.67 1.80 1ozaA1 ARG 270 HD2 0.28 0.06 0.00 -0.04 3.22 3.52 1ozaA1 ARG 270 HD3 0.74 -0.05 -0.04 -0.04 3.22 3.82 1ozaA1 ILE 271 H 0.05 0.56 0.28 -0.55 8.25 8.59 1ozaA1 ILE 271 HA -0.01 0.31 1.01 -0.75 4.18 4.73 1ozaA1 ILE 271 HB 0.08 0.00 0.08 -0.04 1.89 2.01 1ozaA1 ILE 271 HG12 0.14 -0.08 -0.27 -0.04 1.49 1.24 1ozaA1 ILE 271 HG13 0.10 -0.13 -0.36 -0.04 1.21 0.78 1ozaA1 ILE 271 HG23 0.07 0.02 -0.18 -0.04 0.93 0.80 1ozaA1 ILE 271 HD13 0.21 0.02 -0.12 -0.04 0.88 0.95 1ozaA1 GLY 272 H 0.02 0.30 0.10 -0.55 8.43 8.30 1ozaA1 GLY 272 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1ozaA1 GLY 272 HA3 0.01 0.19 0.39 -0.51 4.01 4.09 1ozaA1 ALA 273 H 0.06 0.59 -0.07 -0.55 8.40 8.43 1ozaA1 ALA 273 HA 0.06 0.20 0.88 -0.75 4.34 4.72 1ozaA1 ALA 273 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.42 1ozaA1 LEU 274 H 0.05 0.18 0.18 -0.55 8.37 8.23 1ozaA1 LEU 274 HA 0.07 0.15 0.76 -0.75 4.35 4.57 1ozaA1 LEU 274 HB2 0.04 -0.00 0.21 -0.04 1.64 1.84 1ozaA1 LEU 274 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 1ozaA1 LEU 274 HG 0.04 0.07 0.02 -0.04 1.64 1.72 1ozaA1 LEU 274 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1ozaA1 LEU 274 HD23 0.05 0.00 0.01 -0.04 0.89 0.92 1ozaA1 ARG 275 H 0.03 0.11 0.17 -0.55 8.46 8.22 1ozaA1 ARG 275 HA -0.01 0.18 1.09 -0.75 4.34 4.85 1ozaA1 ARG 275 HB2 0.01 0.09 0.08 -0.04 1.90 2.03 1ozaA1 ARG 275 HB3 -0.02 -0.14 0.15 -0.04 1.80 1.75 1ozaA1 ARG 275 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1ozaA1 ARG 275 HG3 0.01 -0.01 -0.19 -0.04 1.67 1.45 1ozaA1 ARG 275 HD2 -0.00 0.08 -0.02 -0.04 3.22 3.24 1ozaA1 ARG 275 HD3 0.00 0.09 -0.01 -0.04 3.22 3.26 1ozaA1 CYS 276 H 0.03 0.07 0.10 -0.55 8.50 8.16 1ozaA1 CYS 276 HA -0.04 0.15 1.30 -0.75 4.58 5.24 1ozaA1 CYS 276 HB2 0.05 -0.07 0.10 -0.04 2.97 3.01 1ozaA1 CYS 276 HB3 0.05 0.18 -0.15 -0.04 2.97 3.01 1ozaA1 HIS 277 H 0.02 0.46 0.32 -0.55 8.41 8.67 1ozaA1 HIS 277 HA 0.06 0.14 0.92 -0.75 4.63 5.00 1ozaA1 HIS 277 HB2 0.05 0.04 0.03 -0.04 3.26 3.34 1ozaA1 HIS 277 HB3 0.04 0.08 -0.07 -0.04 3.20 3.21 1ozaA1 HIS 277 HD2 0.06 -0.06 -0.14 -0.04 6.97 6.79 1ozaA1 HIS 277 HE1 0.08 0.24 -0.01 -0.04 7.75 8.01 1ozaA1 SER 278 H 0.14 0.63 0.35 -0.55 8.46 9.02 1ozaA1 SER 278 HA -0.18 0.34 1.07 -0.75 4.49 4.97 1ozaA1 SER 278 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1ozaA1 SER 278 HB3 -0.41 0.09 0.08 -0.04 3.93 3.65 1ozaA1 GLN 279 H -0.78 0.62 0.33 -0.55 8.47 8.10 1ozaA1 GLN 279 HA -0.10 0.18 0.94 -0.75 4.36 4.62 1ozaA1 GLN 279 HB2 -0.68 -0.00 -0.08 -0.04 2.15 1.35 1ozaA1 GLN 279 HB3 -0.45 0.04 -0.10 -0.04 2.02 1.46 1ozaA1 GLN 279 HG2 -0.03 -0.04 -0.17 -0.04 2.40 2.13 1ozaA1 GLN 279 HG3 -0.07 -0.10 -0.82 -0.04 2.39 1.36 1ozaA1 GLN 279 HE21 0.16 0.21 -0.10 -0.04 6.97 7.20 1ozaA1 GLN 279 HE22 0.09 -0.01 -0.33 -0.04 7.69 7.40 1ozaA1 ALA 280 H -0.03 0.74 0.39 -0.55 8.40 8.96 1ozaA1 ALA 280 HA -0.02 0.19 1.04 -0.75 4.34 4.80 1ozaA1 ALA 280 HB3 0.30 -0.01 0.12 -0.04 1.41 1.78 1ozaA1 PHE 281 H 0.05 0.88 0.46 -0.55 8.34 9.17 1ozaA1 PHE 281 HA 0.10 0.30 1.19 -0.75 4.62 5.46 1ozaA1 PHE 281 HB2 0.05 -0.02 0.03 -0.04 3.15 3.17 1ozaA1 PHE 281 HB3 0.06 -0.01 -0.09 -0.04 3.06 2.98 1ozaA1 PHE 281 HD2 0.05 0.05 -0.20 -0.04 7.28 7.14 1ozaA1 PHE 281 HE2 0.02 -0.02 -0.19 -0.04 7.38 7.14 1ozaA1 PHE 281 HZ 0.01 -0.04 -0.16 -0.04 7.32 7.08 1ozaA1 THR 282 H 0.31 0.55 0.22 -0.55 8.28 8.80 1ozaA1 THR 282 HA 0.16 0.19 0.81 -0.75 4.39 4.80 1ozaA1 THR 282 HB 0.31 -0.02 0.23 -0.04 4.32 4.81 1ozaA1 THR 282 HG23 0.33 -0.02 -0.09 -0.04 1.22 1.40 1ozaA1 ILE 283 H 0.02 0.89 0.24 -0.55 8.25 8.86 1ozaA1 ILE 283 HA -0.18 0.17 1.07 -0.75 4.18 4.48 1ozaA1 ILE 283 HB -0.13 -0.03 0.12 -0.04 1.89 1.81 1ozaA1 ILE 283 HG12 -0.17 0.01 -0.12 -0.04 1.49 1.17 1ozaA1 ILE 283 HG13 0.04 -0.09 -0.22 -0.04 1.21 0.90 1ozaA1 ILE 283 HG23 -0.29 0.02 -0.20 -0.04 0.93 0.42 1ozaA1 ILE 283 HD13 -0.11 -0.00 -0.16 -0.04 0.88 0.57 1ozaA1 LYS 284 H -0.86 0.53 0.33 -0.55 8.42 7.87 1ozaA1 LYS 284 HA -0.92 0.17 0.83 -0.75 4.32 3.65 1ozaA1 LYS 284 HB2 -2.59 -0.05 0.05 -0.04 1.87 -0.77 1ozaA1 LYS 284 HB3 -2.29 -0.09 0.25 -0.04 1.79 -0.37 1ozaA1 LYS 284 HG2 -0.89 -0.04 -0.05 -0.04 1.46 0.44 1ozaA1 LYS 284 HG3 -0.75 0.07 -0.20 -0.04 1.46 0.55 1ozaA1 LYS 284 HD2 -1.09 0.18 -0.02 -0.04 1.69 0.72 1ozaA1 LYS 284 HD3 -1.55 -0.11 -0.08 -0.04 1.68 -0.09 1ozaA1 LYS 284 HE2 -0.48 -0.09 -0.08 -0.04 2.99 2.30 1ozaA1 LYS 284 HE3 -0.18 -0.05 -0.06 -0.04 2.99 2.66 1ozaA1 LEU 285 H -0.45 0.85 0.44 -0.55 8.37 8.67 1ozaA1 LEU 285 HA -0.30 0.25 0.90 -0.75 4.35 4.44 1ozaA1 LEU 285 HB2 -0.21 0.09 0.23 -0.04 1.64 1.70 1ozaA1 LEU 285 HB3 -0.18 -0.10 0.22 -0.04 1.64 1.53 1ozaA1 LEU 285 HG -0.23 0.05 -0.05 -0.04 1.64 1.37 1ozaA1 LEU 285 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 1ozaA1 LEU 285 HD23 -0.22 -0.02 -0.16 -0.04 0.89 0.45 1ozaA1 LYS 286 H -0.18 0.49 0.31 -0.55 8.42 8.48 1ozaA1 LYS 286 HA -0.15 0.09 0.59 -0.75 4.32 4.09 1ozaA1 LYS 286 HB2 -0.10 0.04 0.08 -0.04 1.87 1.84 1ozaA1 LYS 286 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.71 1ozaA1 LYS 286 HG2 -0.10 -0.05 -0.11 -0.04 1.46 1.16 1ozaA1 LYS 286 HG3 -0.15 0.01 -0.36 -0.04 1.46 0.92 1ozaA1 LYS 286 HD2 -0.08 0.26 -0.08 -0.04 1.69 1.74 1ozaA1 LYS 286 HD3 -0.06 -0.07 -0.05 -0.04 1.68 1.47 1ozaA1 LYS 286 HE2 -0.04 -0.07 -0.10 -0.04 2.99 2.73 1ozaA1 LYS 286 HE3 -0.09 0.16 -0.54 -0.04 2.99 2.48 1ozaA1 LYS 287 H -0.13 0.12 -0.02 -0.55 8.42 7.83 1ozaA1 LYS 287 HA -0.07 0.20 0.80 -0.75 4.32 4.50 1ozaA1 LYS 287 HB2 -0.07 -0.03 -0.12 -0.04 1.87 1.61 1ozaA1 LYS 287 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 1ozaA1 LYS 287 HG2 -0.05 0.13 -0.18 -0.04 1.46 1.32 1ozaA1 LYS 287 HG3 -0.07 -0.02 -0.28 -0.04 1.46 1.05 1ozaA1 LYS 287 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.55 1ozaA1 LYS 287 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.59 1ozaA1 LYS 287 HE2 -0.05 0.05 -0.08 -0.04 2.99 2.88 1ozaA1 LYS 287 HE3 -0.05 -0.05 -0.11 -0.04 2.99 2.74 1ozaA1 ASP 288 H -0.05 0.19 0.05 -0.55 8.40 8.04 1ozaA1 ASP 288 HA -0.06 0.26 0.76 -0.75 4.63 4.84 1ozaA1 ASP 288 HB2 -0.03 -0.02 -0.09 -0.04 2.71 2.53 1ozaA1 ASP 288 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.75 1ozaA1 LEU 289 H -0.05 0.28 0.08 -0.55 8.37 8.14 1ozaA1 LEU 289 HA -0.03 0.22 0.90 -0.75 4.35 4.69 1ozaA1 LEU 289 HB2 -0.05 -0.01 -0.04 -0.04 1.64 1.50 1ozaA1 LEU 289 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.56 1ozaA1 LEU 289 HG -0.04 0.04 -0.14 -0.04 1.64 1.46 1ozaA1 LEU 289 HD13 -0.07 -0.04 -0.41 -0.04 0.93 0.38 1ozaA1 LEU 289 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 1ozaA1 PRO 290 HA -0.01 0.10 0.51 -0.51 4.44 4.54 1ozaA1 PRO 290 HB2 -0.01 -0.19 0.10 -0.04 2.28 2.13 1ozaA1 PRO 290 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1ozaA1 PRO 290 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 1ozaA1 PRO 290 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 1ozaA1 PRO 290 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1ozaA1 PRO 290 HD3 -0.02 0.25 0.24 -0.04 3.65 4.08 1ozaA1 LEU 291 H -0.01 0.20 0.21 -0.55 8.37 8.22 1ozaA1 LEU 291 HA -0.01 0.13 0.34 -0.75 4.35 4.06 1ozaA1 LEU 291 HB2 -0.00 0.04 0.17 -0.04 1.64 1.81 1ozaA1 LEU 291 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 1ozaA1 LEU 291 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 1ozaA1 LEU 291 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1ozaA1 LEU 291 HD23 0.01 0.08 0.03 -0.04 0.89 0.97 1ozaA1 GLU 292 H -0.00 0.07 -0.26 -0.55 8.60 7.85 1ozaA1 GLU 292 HA -0.00 0.09 0.35 -0.75 4.29 3.98 1ozaA1 GLU 292 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1ozaA1 GLU 292 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 1ozaA1 GLU 292 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.25 1ozaA1 GLU 292 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1ozaA1 GLU 293 H -0.01 0.18 -0.25 -0.55 8.60 7.97 1ozaA1 GLU 293 HA -0.01 0.07 0.43 -0.75 4.29 4.02 1ozaA1 GLU 293 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 1ozaA1 GLU 293 HB3 -0.02 0.11 0.05 -0.04 1.99 2.09 1ozaA1 GLU 293 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.17 1ozaA1 GLU 293 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1ozaA1 ILE 294 H -0.02 0.44 -0.21 -0.55 8.25 7.91 1ozaA1 ILE 294 HA -0.03 0.05 0.33 -0.75 4.18 3.77 1ozaA1 ILE 294 HB -0.02 0.08 0.08 -0.04 1.89 2.00 1ozaA1 ILE 294 HG12 -0.05 -0.00 -0.06 -0.04 1.49 1.33 1ozaA1 ILE 294 HG13 -0.03 0.04 -0.16 -0.04 1.21 1.01 1ozaA1 ILE 294 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1ozaA1 ILE 294 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 1ozaA1 GLU 295 H -0.00 0.54 -0.24 -0.55 8.60 8.35 1ozaA1 GLU 295 HA 0.01 0.02 0.41 -0.75 4.29 3.97 1ozaA1 GLU 295 HB2 0.00 0.12 0.16 -0.04 2.09 2.33 1ozaA1 GLU 295 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1ozaA1 GLU 295 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1ozaA1 GLU 295 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 1ozaA1 GLN 296 H -0.00 0.42 -0.20 -0.55 8.47 8.14 1ozaA1 GLN 296 HA 0.00 0.01 0.41 -0.75 4.36 4.03 1ozaA1 GLN 296 HB2 -0.00 0.11 0.15 -0.04 2.15 2.37 1ozaA1 GLN 296 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1ozaA1 GLN 296 HG2 -0.00 -0.05 0.02 -0.04 2.40 2.33 1ozaA1 GLN 296 HG3 -0.00 0.44 0.16 -0.04 2.39 2.95 1ozaA1 GLN 296 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 1ozaA1 GLN 296 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1ozaA1 ILE 297 H -0.00 0.61 -0.13 -0.55 8.25 8.18 1ozaA1 ILE 297 HA 0.01 0.04 0.34 -0.75 4.18 3.82 1ozaA1 ILE 297 HB -0.02 0.06 0.06 -0.04 1.89 1.95 1ozaA1 ILE 297 HG12 -0.01 0.30 0.01 -0.04 1.49 1.74 1ozaA1 ILE 297 HG13 -0.02 -0.05 -0.09 -0.04 1.21 1.00 1ozaA1 ILE 297 HG23 -0.01 -0.04 -0.29 -0.04 0.93 0.56 1ozaA1 ILE 297 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1ozaA1 ILE 298 H 0.00 0.53 -0.22 -0.55 8.25 8.01 1ozaA1 ILE 298 HA 0.02 -0.11 0.41 -0.75 4.18 3.75 1ozaA1 ILE 298 HB 0.02 0.07 0.19 -0.04 1.89 2.12 1ozaA1 ILE 298 HG12 -0.01 -0.10 0.03 -0.04 1.49 1.37 1ozaA1 ILE 298 HG13 -0.01 0.09 0.03 -0.04 1.21 1.28 1ozaA1 ILE 298 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 1ozaA1 ILE 298 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1ozaA1 ALA 299 H 0.02 0.65 -0.02 -0.55 8.40 8.51 1ozaA1 ALA 299 HA 0.03 0.02 0.37 -0.75 4.34 4.01 1ozaA1 ALA 299 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1ozaA1 SER 300 H 0.02 0.50 -0.25 -0.55 8.46 8.19 1ozaA1 SER 300 HA -0.01 0.04 0.42 -0.75 4.49 4.19 1ozaA1 SER 300 HB2 0.02 0.10 0.08 -0.04 3.95 4.10 1ozaA1 SER 300 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 1ozaA1 HIS 301 H 0.12 0.33 -0.36 -0.55 8.41 7.95 1ozaA1 HIS 301 HA 0.00 0.03 0.37 -0.75 4.63 4.28 1ozaA1 HIS 301 HB2 0.01 -0.04 0.13 -0.04 3.26 3.32 1ozaA1 HIS 301 HB3 0.01 0.10 0.09 -0.04 3.20 3.36 1ozaA1 HIS 301 HD2 0.01 0.01 -0.14 -0.04 6.97 6.81 1ozaA1 HIS 301 HE1 -0.03 -0.09 -0.23 -0.04 7.75 7.36 1ozaA1 ASN 302 H 0.07 0.38 -0.04 -0.55 8.53 8.40 1ozaA1 ASN 302 HA -0.09 0.15 0.57 -0.75 4.76 4.64 1ozaA1 ASN 302 HB2 0.28 -0.14 0.18 -0.04 2.88 3.16 1ozaA1 ASN 302 HB3 0.07 0.21 -0.15 -0.04 2.79 2.88 1ozaA1 ASN 302 HD21 0.14 0.45 0.12 -0.04 7.03 7.69 1ozaA1 ASN 302 HD22 0.69 -0.00 -0.15 -0.04 7.74 8.23 1ozaA1 GLU 303 H -0.43 0.12 0.16 -0.55 8.60 7.90 1ozaA1 GLU 303 HA -0.25 0.23 0.52 -0.75 4.29 4.03 1ozaA1 GLU 303 HB2 -0.54 0.01 0.13 -0.04 2.09 1.64 1ozaA1 GLU 303 HB3 -0.45 0.02 0.11 -0.04 1.99 1.63 1ozaA1 GLU 303 HG2 -1.74 -0.06 0.11 -0.04 2.34 0.61 1ozaA1 GLU 303 HG3 -2.72 0.01 -0.16 -0.04 2.34 -0.57 1ozaA1 TRP 304 H 0.12 -0.03 -0.23 -0.55 7.97 7.28 1ozaA1 TRP 304 HA 0.09 0.17 0.81 -0.75 4.62 4.94 1ozaA1 TRP 304 HB2 -0.12 -0.02 0.04 -0.04 3.23 3.09 1ozaA1 TRP 304 HB3 0.18 0.17 0.07 -0.04 3.23 3.61 1ozaA1 TRP 304 HD1 0.31 -0.04 -0.15 -0.04 7.22 7.30 1ozaA1 TRP 304 HE1 0.23 -0.01 -0.06 -0.04 10.20 10.32 1ozaA1 TRP 304 HE3 -0.15 0.04 0.03 -0.04 7.59 7.47 1ozaA1 TRP 304 HZ2 0.22 0.02 -0.04 -0.04 7.44 7.60 1ozaA1 TRP 304 HZ3 -0.02 0.05 0.05 -0.04 7.13 7.16 1ozaA1 TRP 304 HH2 0.15 0.03 -0.02 -0.04 7.19 7.32 1ozaA1 VAL 305 H 0.16 0.02 -0.03 -0.55 8.24 7.84 1ozaA1 VAL 305 HA 0.10 0.18 0.50 -0.75 4.13 4.16 1ozaA1 VAL 305 HB 0.08 0.18 0.23 -0.04 2.12 2.56 1ozaA1 VAL 305 HG13 0.07 0.04 0.09 -0.04 0.97 1.12 1ozaA1 VAL 305 HG23 0.05 -0.00 0.01 -0.04 0.95 0.97 1ozaA1 LYS 306 H 0.07 0.39 0.11 -0.55 8.42 8.44 1ozaA1 LYS 306 HA 0.04 0.16 0.75 -0.75 4.32 4.52 1ozaA1 LYS 306 HB2 0.07 0.13 -0.22 -0.04 1.87 1.81 1ozaA1 LYS 306 HB3 0.07 -0.12 -0.00 -0.04 1.79 1.70 1ozaA1 LYS 306 HG2 0.04 -0.02 -0.34 -0.04 1.46 1.10 1ozaA1 LYS 306 HG3 0.03 0.04 -0.03 -0.04 1.46 1.47 1ozaA1 LYS 306 HD2 0.05 0.03 -0.05 -0.04 1.69 1.67 1ozaA1 LYS 306 HD3 0.06 -0.04 -0.07 -0.04 1.68 1.59 1ozaA1 LYS 306 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 1ozaA1 LYS 306 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1ozaA1 VAL 307 H 0.03 0.18 0.09 -0.55 8.24 8.00 1ozaA1 VAL 307 HA 0.05 0.26 0.74 -0.75 4.13 4.43 1ozaA1 VAL 307 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 1ozaA1 VAL 307 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 1ozaA1 VAL 307 HG23 0.03 0.04 0.05 -0.04 0.95 1.02 1ozaA1 ILE 308 H 0.05 0.66 0.39 -0.55 8.25 8.80 1ozaA1 ILE 308 HA 0.03 0.18 0.77 -0.75 4.18 4.41 1ozaA1 ILE 308 HB 0.05 -0.12 0.03 -0.04 1.89 1.81 1ozaA1 ILE 308 HG12 0.06 0.08 -0.08 -0.04 1.49 1.51 1ozaA1 ILE 308 HG13 0.06 -0.04 -0.21 -0.04 1.21 0.97 1ozaA1 ILE 308 HG23 0.03 0.03 -0.18 -0.04 0.93 0.76 1ozaA1 ILE 308 HD13 0.04 0.02 -0.26 -0.04 0.88 0.64 1ozaA1 PRO 309 HA 0.02 0.03 0.41 -0.51 4.44 4.38 1ozaA1 PRO 309 HB2 0.01 -0.09 0.05 -0.04 2.28 2.20 1ozaA1 PRO 309 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1ozaA1 PRO 309 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1ozaA1 PRO 309 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 1ozaA1 PRO 309 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1ozaA1 PRO 309 HD3 0.02 0.37 0.31 -0.04 3.65 4.31 1ozaA1 ASN 310 H 0.01 0.17 0.16 -0.55 8.53 8.33 1ozaA1 ASN 310 HA 0.01 0.05 0.52 -0.75 4.76 4.59 1ozaA1 ASN 310 HB2 0.02 0.06 0.18 -0.04 2.88 3.09 1ozaA1 ASN 310 HB3 0.01 0.00 0.22 -0.04 2.79 2.98 1ozaA1 ASN 310 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1ozaA1 ASN 310 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 1ozaA1 ASP 311 H 0.01 0.81 -0.14 -0.55 8.40 8.53 1ozaA1 ASP 311 HA -0.00 0.16 0.77 -0.75 4.63 4.81 1ozaA1 ASP 311 HB2 0.00 0.07 -0.12 -0.04 2.71 2.62 1ozaA1 ASP 311 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1ozaA1 LYS 312 H -0.01 0.19 0.14 -0.55 8.42 8.19 1ozaA1 LYS 312 HA -0.02 0.14 0.39 -0.75 4.32 4.07 1ozaA1 LYS 312 HB2 -0.01 0.07 0.13 -0.04 1.87 2.01 1ozaA1 LYS 312 HB3 -0.01 -0.06 0.17 -0.04 1.79 1.86 1ozaA1 LYS 312 HG2 -0.01 0.00 -0.26 -0.04 1.46 1.15 1ozaA1 LYS 312 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.43 1ozaA1 LYS 312 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1ozaA1 LYS 312 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1ozaA1 LYS 312 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1ozaA1 LYS 312 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ozaA1 GLU 313 H -0.00 0.12 0.02 -0.55 8.60 8.19 1ozaA1 GLU 313 HA -0.00 0.11 0.37 -0.75 4.29 4.01 1ozaA1 GLU 313 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1ozaA1 GLU 313 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1ozaA1 GLU 313 HG2 0.00 0.03 -0.27 -0.04 2.34 2.06 1ozaA1 GLU 313 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1ozaA1 ILE 314 H 0.00 0.03 -0.33 -0.55 8.25 7.40 1ozaA1 ILE 314 HA 0.01 0.11 0.45 -0.75 4.18 4.00 1ozaA1 ILE 314 HB 0.01 0.06 0.04 -0.04 1.89 1.96 1ozaA1 ILE 314 HG12 0.01 0.06 -0.03 -0.04 1.49 1.48 1ozaA1 ILE 314 HG13 0.01 -0.14 -0.02 -0.04 1.21 1.02 1ozaA1 ILE 314 HG23 0.02 0.02 -0.02 -0.04 0.93 0.90 1ozaA1 ILE 314 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 1ozaA1 THR 315 H -0.00 0.44 -0.17 -0.55 8.28 8.00 1ozaA1 THR 315 HA 0.01 -0.00 0.43 -0.75 4.39 4.08 1ozaA1 THR 315 HB -0.02 0.08 0.21 -0.04 4.32 4.55 1ozaA1 THR 315 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 1ozaA1 LEU 316 H -0.01 0.58 -0.07 -0.55 8.37 8.32 1ozaA1 LEU 316 HA -0.01 0.03 0.32 -0.75 4.35 3.93 1ozaA1 LEU 316 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 1ozaA1 LEU 316 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.52 1ozaA1 LEU 316 HG -0.02 -0.02 0.00 -0.04 1.64 1.57 1ozaA1 LEU 316 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 1ozaA1 LEU 316 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1ozaA1 ARG 317 H 0.01 0.28 -0.43 -0.55 8.46 7.76 1ozaA1 ARG 317 HA 0.01 0.10 0.64 -0.75 4.34 4.34 1ozaA1 ARG 317 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1ozaA1 ARG 317 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 1ozaA1 ARG 317 HG2 0.02 0.02 -0.06 -0.04 1.67 1.61 1ozaA1 ARG 317 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1ozaA1 ARG 317 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1ozaA1 ARG 317 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1ozaA1 GLU 318 H 0.02 0.33 -0.13 -0.55 8.60 8.28 1ozaA1 GLU 318 HA 0.04 0.22 1.06 -0.75 4.29 4.85 1ozaA1 GLU 318 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 1ozaA1 GLU 318 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 1ozaA1 GLU 318 HG2 0.02 -0.10 -0.23 -0.04 2.34 1.99 1ozaA1 GLU 318 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 1ozaA1 LEU 319 H 0.03 0.60 0.11 -0.55 8.37 8.57 1ozaA1 LEU 319 HA 0.08 0.16 0.70 -0.75 4.35 4.55 1ozaA1 LEU 319 HB2 0.06 -0.05 0.04 -0.04 1.64 1.66 1ozaA1 LEU 319 HB3 0.04 0.05 0.18 -0.04 1.64 1.86 1ozaA1 LEU 319 HG 0.33 -0.04 -0.11 -0.04 1.64 1.79 1ozaA1 LEU 319 HD13 0.13 0.04 -0.21 -0.04 0.93 0.85 1ozaA1 LEU 319 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1ozaA1 THR 320 H 0.06 0.39 -0.28 -0.55 8.28 7.90 1ozaA1 THR 320 HA 0.08 0.23 0.72 -0.75 4.39 4.67 1ozaA1 THR 320 HB 0.03 -0.08 0.06 -0.04 4.32 4.29 1ozaA1 THR 320 HG23 0.01 0.05 -0.33 -0.04 1.22 0.91 1ozaA1 PRO 321 HA 0.05 0.03 0.39 -0.51 4.44 4.40 1ozaA1 PRO 321 HB2 0.05 0.06 0.06 -0.04 2.28 2.41 1ozaA1 PRO 321 HB3 0.05 -0.14 0.11 -0.04 2.02 2.00 1ozaA1 PRO 321 HG2 0.07 0.09 0.04 -0.04 2.03 2.19 1ozaA1 PRO 321 HG3 0.07 0.07 -0.03 -0.04 2.03 2.10 1ozaA1 PRO 321 HD2 0.05 0.13 0.18 -0.04 3.68 4.00 1ozaA1 PRO 321 HD3 0.08 0.24 0.15 -0.04 3.65 4.08 1ozaA1 ALA 322 H 0.04 0.15 -0.22 -0.55 8.40 7.83 1ozaA1 ALA 322 HA 0.03 0.02 0.32 -0.75 4.34 3.96 1ozaA1 ALA 322 HB3 0.02 0.03 0.01 -0.04 1.41 1.44 1ozaA1 LYS 323 H 0.04 0.07 -0.48 -0.55 8.42 7.50 1ozaA1 LYS 323 HA 0.03 0.13 0.62 -0.75 4.32 4.35 1ozaA1 LYS 323 HB2 0.03 0.14 0.04 -0.04 1.87 2.04 1ozaA1 LYS 323 HB3 0.04 -0.06 0.05 -0.04 1.79 1.78 1ozaA1 LYS 323 HG2 0.04 0.03 0.15 -0.04 1.46 1.64 1ozaA1 LYS 323 HG3 0.05 -0.03 -0.29 -0.04 1.46 1.15 1ozaA1 LYS 323 HD2 0.04 -0.04 0.09 -0.04 1.69 1.74 1ozaA1 LYS 323 HD3 0.03 0.10 0.10 -0.04 1.68 1.87 1ozaA1 LYS 323 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1ozaA1 LYS 323 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.94 1ozaA1 VAL 324 H 0.05 0.38 0.03 -0.55 8.24 8.16 1ozaA1 VAL 324 HA 0.06 0.12 0.42 -0.75 4.13 3.98 1ozaA1 VAL 324 HB 0.06 -0.14 -0.05 -0.04 2.12 1.95 1ozaA1 VAL 324 HG13 0.08 -0.02 -0.21 -0.04 0.97 0.79 1ozaA1 VAL 324 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 1ozaA1 THR 325 H 0.04 0.57 -0.07 -0.55 8.28 8.26 1ozaA1 THR 325 HA 0.02 -0.22 0.33 -0.75 4.39 3.77 1ozaA1 THR 325 HB 0.02 0.18 0.04 -0.04 4.32 4.53 1ozaA1 THR 325 HG23 0.01 -0.04 -0.11 -0.04 1.22 1.04 1ozaA1 GLY 326 H 0.00 -0.07 0.19 -0.55 8.43 8.00 1ozaA1 GLY 326 HA2 -0.01 -0.11 0.36 -0.51 4.01 3.74 1ozaA1 GLY 326 HA3 0.00 0.14 0.51 -0.51 4.01 4.15 1ozaA1 THR 327 H 0.03 0.47 -0.07 -0.55 8.28 8.16 1ozaA1 THR 327 HA 0.03 0.20 0.97 -0.75 4.39 4.83 1ozaA1 THR 327 HB 0.09 -0.12 0.16 -0.04 4.32 4.40 1ozaA1 THR 327 HG23 0.04 0.07 -0.12 -0.04 1.22 1.17 1ozaA1 LEU 328 H 0.12 0.20 0.16 -0.55 8.37 8.30 1ozaA1 LEU 328 HA -0.00 0.02 0.64 -0.75 4.35 4.25 1ozaA1 LEU 328 HB2 0.36 0.07 0.05 -0.04 1.64 2.09 1ozaA1 LEU 328 HB3 0.14 -0.00 0.11 -0.04 1.64 1.85 1ozaA1 LEU 328 HG -0.06 0.00 -0.02 -0.04 1.64 1.52 1ozaA1 LEU 328 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1ozaA1 LEU 328 HD23 -0.71 -0.02 -0.08 -0.04 0.89 0.04 1ozaA1 SER 329 H 0.20 -0.00 -0.21 -0.55 8.46 7.90 1ozaA1 SER 329 HA 0.35 0.22 0.54 -0.75 4.49 4.84 1ozaA1 SER 329 HB2 0.16 -0.03 0.08 -0.04 3.95 4.12 1ozaA1 SER 329 HB3 0.14 -0.03 0.05 -0.04 3.93 4.05 1ozaA1 VAL 330 H 0.21 0.65 0.07 -0.55 8.24 8.62 1ozaA1 VAL 330 HA 0.13 0.27 1.02 -0.75 4.13 4.79 1ozaA1 VAL 330 HB 0.08 -0.01 -0.06 -0.04 2.12 2.09 1ozaA1 VAL 330 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 1ozaA1 VAL 330 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.73 1ozaA1 PRO 331 HA 0.07 0.27 0.73 -0.51 4.44 5.00 1ozaA1 PRO 331 HB2 0.07 -0.05 -0.06 -0.04 2.28 2.20 1ozaA1 PRO 331 HB3 0.07 0.03 0.06 -0.04 2.02 2.13 1ozaA1 PRO 331 HG2 0.07 -0.15 0.16 -0.04 2.03 2.06 1ozaA1 PRO 331 HG3 0.07 0.14 0.10 -0.04 2.03 2.30 1ozaA1 PRO 331 HD2 0.09 0.32 0.16 -0.04 3.68 4.21 1ozaA1 PRO 331 HD3 0.10 0.04 -0.19 -0.04 3.65 3.57 1ozaA1 VAL 332 H 0.07 0.66 0.40 -0.55 8.24 8.82 1ozaA1 VAL 332 HA 0.08 0.24 0.98 -0.75 4.13 4.68 1ozaA1 VAL 332 HB 0.08 0.05 -0.08 -0.04 2.12 2.12 1ozaA1 VAL 332 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 1ozaA1 VAL 332 HG23 0.11 -0.02 -0.14 -0.04 0.95 0.87 1ozaA1 GLY 333 H 0.13 0.72 0.37 -0.55 8.43 9.10 1ozaA1 GLY 333 HA2 0.06 0.16 0.84 -0.51 4.01 4.56 1ozaA1 GLY 333 HA3 0.07 0.04 0.41 -0.51 4.01 4.02 1ozaA1 ARG 334 H 0.04 0.23 0.13 -0.55 8.46 8.31 1ozaA1 ARG 334 HA 0.02 0.01 0.28 -0.75 4.34 3.90 1ozaA1 ARG 334 HB2 0.10 0.14 0.05 -0.04 1.90 2.15 1ozaA1 ARG 334 HB3 0.02 -0.00 0.14 -0.04 1.80 1.92 1ozaA1 ARG 334 HG2 0.00 -0.02 -0.22 -0.04 1.67 1.38 1ozaA1 ARG 334 HG3 -0.13 0.02 -0.07 -0.04 1.67 1.44 1ozaA1 ARG 334 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.16 1ozaA1 ARG 334 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.06 1ozaA1 LEU 335 H 0.05 -0.02 -0.28 -0.55 8.37 7.58 1ozaA1 LEU 335 HA 0.05 0.47 0.59 -0.75 4.35 4.71 1ozaA1 LEU 335 HB2 0.03 -0.09 0.09 -0.04 1.64 1.63 1ozaA1 LEU 335 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.59 1ozaA1 LEU 335 HG 0.06 -0.05 -0.17 -0.04 1.64 1.44 1ozaA1 LEU 335 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1ozaA1 LEU 335 HD23 0.05 0.08 -0.02 -0.04 0.89 0.96 1ozaA1 ARG 336 H 0.04 0.45 0.40 -0.55 8.46 8.80 1ozaA1 ARG 336 HA 0.02 -0.01 0.49 -0.75 4.34 4.08 1ozaA1 ARG 336 HB2 0.02 -0.04 0.16 -0.04 1.90 1.99 1ozaA1 ARG 336 HB3 0.02 0.10 -0.16 -0.04 1.80 1.71 1ozaA1 ARG 336 HG2 0.03 0.09 -0.13 -0.04 1.67 1.62 1ozaA1 ARG 336 HG3 0.03 0.09 -0.36 -0.04 1.67 1.39 1ozaA1 ARG 336 HD2 0.01 0.01 -0.04 -0.04 3.22 3.17 1ozaA1 ARG 336 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 1ozaA1 LYS 337 H 0.02 0.07 0.20 -0.55 8.42 8.15 1ozaA1 LYS 337 HA 0.03 0.29 0.82 -0.75 4.32 4.71 1ozaA1 LYS 337 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 1ozaA1 LYS 337 HB3 0.03 0.14 0.07 -0.04 1.79 1.98 1ozaA1 LYS 337 HG2 0.01 -0.15 0.12 -0.04 1.46 1.40 1ozaA1 LYS 337 HG3 0.01 -0.01 0.09 -0.04 1.46 1.50 1ozaA1 LYS 337 HD2 0.00 0.18 -0.00 -0.04 1.69 1.83 1ozaA1 LYS 337 HD3 0.00 -0.07 -0.12 -0.04 1.68 1.46 1ozaA1 LYS 337 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1ozaA1 LYS 337 HE3 -0.01 -0.23 0.01 -0.04 2.99 2.72 1ozaA1 LEU 338 H 0.08 0.69 0.36 -0.55 8.37 8.95 1ozaA1 LEU 338 HA 0.03 0.14 0.74 -0.75 4.35 4.50 1ozaA1 LEU 338 HB2 0.09 0.03 0.06 -0.04 1.64 1.79 1ozaA1 LEU 338 HB3 0.02 -0.12 0.08 -0.04 1.64 1.57 1ozaA1 LEU 338 HG 0.07 0.06 -0.17 -0.04 1.64 1.55 1ozaA1 LEU 338 HD13 0.12 0.01 -0.19 -0.04 0.93 0.83 1ozaA1 LEU 338 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 1ozaA1 ALA 339 H -0.00 0.16 0.14 -0.55 8.40 8.15 1ozaA1 ALA 339 HA -0.01 0.10 0.32 -0.75 4.34 4.00 1ozaA1 ALA 339 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1ozaA1 MET 340 H -0.11 -0.01 -0.46 -0.55 8.47 7.34 1ozaA1 MET 340 HA -0.17 0.08 0.43 -0.75 4.52 4.10 1ozaA1 MET 340 HB2 -0.80 -0.02 0.00 -0.04 2.15 1.29 1ozaA1 MET 340 HB3 -1.07 0.03 0.00 -0.04 2.03 0.95 1ozaA1 MET 340 HG2 -0.35 0.03 -0.02 -0.04 2.63 2.25 1ozaA1 MET 340 HG3 -0.21 0.03 -0.01 -0.04 2.56 2.33 1ozaA1 MET 340 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 1ozaA1 GLY 341 H 0.02 0.50 -0.15 -0.55 8.43 8.26 1ozaA1 GLY 341 HA2 0.06 0.09 0.28 -0.51 4.01 3.92 1ozaA1 GLY 341 HA3 0.19 0.12 0.64 -0.51 4.01 4.45 1ozaA1 PRO 342 HA 0.03 0.07 0.46 -0.51 4.44 4.49 1ozaA1 PRO 342 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 1ozaA1 PRO 342 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1ozaA1 PRO 342 HG2 0.02 0.06 0.07 -0.04 2.03 2.13 1ozaA1 PRO 342 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1ozaA1 PRO 342 HD2 0.05 0.13 0.18 -0.04 3.68 4.00 1ozaA1 PRO 342 HD3 0.05 0.16 0.21 -0.04 3.65 4.02 1ozaA1 GLU 343 H 0.06 0.06 -0.51 -0.55 8.60 7.66 1ozaA1 GLU 343 HA -0.13 0.25 0.78 -0.75 4.29 4.43 1ozaA1 GLU 343 HB2 -0.26 -0.04 -0.06 -0.04 2.09 1.69 1ozaA1 GLU 343 HB3 -0.31 0.24 0.08 -0.04 1.99 1.96 1ozaA1 GLU 343 HG2 -0.10 0.03 -0.52 -0.04 2.34 1.71 1ozaA1 GLU 343 HG3 -0.05 -0.10 -0.18 -0.04 2.34 1.96 1ozaA1 TYR 344 H 0.14 0.48 -0.19 -0.55 8.29 8.17 1ozaA1 TYR 344 HA -0.18 0.27 0.94 -0.75 4.56 4.84 1ozaA1 TYR 344 HB2 -0.03 0.06 0.21 -0.04 3.06 3.25 1ozaA1 TYR 344 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.85 1ozaA1 TYR 344 HD2 -0.04 -0.05 -0.21 -0.04 7.15 6.80 1ozaA1 TYR 344 HE2 0.18 0.03 -0.12 -0.04 6.85 6.90 1ozaA1 LEU 345 H -0.09 0.87 0.36 -0.55 8.37 8.96 1ozaA1 LEU 345 HA 0.02 0.21 1.09 -0.75 4.35 4.92 1ozaA1 LEU 345 HB2 -0.06 0.00 -0.05 -0.04 1.64 1.49 1ozaA1 LEU 345 HB3 -0.08 0.00 0.12 -0.04 1.64 1.65 1ozaA1 LEU 345 HG 0.02 0.12 -0.35 -0.04 1.64 1.40 1ozaA1 LEU 345 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 1ozaA1 LEU 345 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.67 1ozaA1 ALA 346 H 0.05 0.67 0.42 -0.55 8.40 8.99 1ozaA1 ALA 346 HA 0.12 0.31 1.00 -0.75 4.34 5.01 1ozaA1 ALA 346 HB3 0.08 -0.02 0.13 -0.04 1.41 1.55 1ozaA1 ALA 347 H 0.18 0.45 0.35 -0.55 8.40 8.83 1ozaA1 ALA 347 HA 0.13 0.23 0.42 -0.75 4.34 4.37 1ozaA1 ALA 347 HB3 0.22 -0.00 -0.13 -0.04 1.41 1.45 1ozaA1 PHE 348 H 0.17 0.57 0.31 -0.55 8.34 8.84 1ozaA1 PHE 348 HA -0.18 0.31 1.11 -0.75 4.62 5.10 1ozaA1 PHE 348 HB2 -0.06 -0.02 -0.08 -0.04 3.15 2.96 1ozaA1 PHE 348 HB3 -0.05 -0.07 -0.00 -0.04 3.06 2.90 1ozaA1 PHE 348 HD2 -0.11 -0.04 -0.13 -0.04 7.28 6.96 1ozaA1 PHE 348 HE2 -0.39 -0.00 -0.16 -0.04 7.38 6.79 1ozaA1 PHE 348 HZ -0.54 -0.06 -0.09 -0.04 7.32 6.58 1ozaA1 THR 349 H -0.82 0.50 0.36 -0.55 8.28 7.77 1ozaA1 THR 349 HA -0.05 0.32 1.10 -0.75 4.39 5.01 1ozaA1 THR 349 HB 0.06 -0.04 -0.13 -0.04 4.32 4.16 1ozaA1 THR 349 HG23 -0.12 -0.02 -0.16 -0.04 1.22 0.88 1ozaA1 VAL 350 H -0.01 0.65 0.22 -0.55 8.24 8.56 1ozaA1 VAL 350 HA -0.06 0.16 0.90 -0.75 4.13 4.37 1ozaA1 VAL 350 HB 0.06 0.08 -0.05 -0.04 2.12 2.16 1ozaA1 VAL 350 HG13 0.05 -0.05 -0.40 -0.04 0.97 0.53 1ozaA1 VAL 350 HG23 0.09 -0.02 -0.44 -0.04 0.95 0.55 1ozaA1 GLY 351 H 0.05 0.55 0.23 -0.55 8.43 8.71 1ozaA1 GLY 351 HA2 0.10 0.32 0.72 -0.51 4.01 4.64 1ozaA1 GLY 351 HA3 0.10 0.03 0.22 -0.51 4.01 3.85 1ozaA1 ASP 352 H 0.11 0.37 0.12 -0.55 8.40 8.45 1ozaA1 ASP 352 HA -0.00 0.04 0.62 -0.75 4.63 4.53 1ozaA1 ASP 352 HB2 0.03 0.23 0.10 -0.04 2.71 3.03 1ozaA1 ASP 352 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 1ozaA1 GLN 353 H -0.13 0.86 0.53 -0.55 8.47 9.18 1ozaA1 GLN 353 HA -0.10 0.07 0.39 -0.75 4.36 3.97 1ozaA1 GLN 353 HB2 -0.83 -0.04 0.07 -0.04 2.15 1.30 1ozaA1 GLN 353 HB3 -0.25 0.03 0.08 -0.04 2.02 1.83 1ozaA1 GLN 353 HG2 -0.11 -0.02 0.05 -0.04 2.40 2.28 1ozaA1 GLN 353 HG3 -0.40 -0.04 -0.05 -0.04 2.39 1.87 1ozaA1 GLN 353 HE21 0.04 0.05 -0.16 -0.04 6.97 6.86 1ozaA1 GLN 353 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 1ozaA1 LEU 354 H -0.06 0.14 -0.07 -0.55 8.37 7.83 1ozaA1 LEU 354 HA -0.03 0.15 0.48 -0.75 4.35 4.19 1ozaA1 LEU 354 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 1ozaA1 LEU 354 HB3 -0.03 0.05 0.04 -0.04 1.64 1.65 1ozaA1 LEU 354 HG -0.03 -0.06 -0.01 -0.04 1.64 1.50 1ozaA1 LEU 354 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1ozaA1 LEU 354 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1ozaA1 LEU 355 H -0.06 0.13 -0.40 -0.55 8.37 7.49 1ozaA1 LEU 355 HA -0.20 0.13 0.77 -0.75 4.35 4.30 1ozaA1 LEU 355 HB2 -0.18 0.04 0.14 -0.04 1.64 1.60 1ozaA1 LEU 355 HB3 -0.48 0.11 0.00 -0.04 1.64 1.23 1ozaA1 LEU 355 HG -0.10 -0.20 -0.17 -0.04 1.64 1.13 1ozaA1 LEU 355 HD13 -0.10 0.07 -0.28 -0.04 0.93 0.58 1ozaA1 LEU 355 HD23 -0.17 0.03 -0.11 -0.04 0.89 0.60 1ozaA1 TRP 356 H -0.06 0.28 0.09 -0.55 7.97 7.73 1ozaA1 TRP 356 HA -0.12 0.08 0.39 -0.75 4.62 4.21 1ozaA1 TRP 356 HB2 -0.06 0.02 -0.01 -0.04 3.23 3.13 1ozaA1 TRP 356 HB3 -0.08 0.04 -0.11 -0.04 3.23 3.04 1ozaA1 TRP 356 HD1 -0.08 0.03 -0.05 -0.04 7.22 7.08 1ozaA1 TRP 356 HE1 -0.39 0.43 0.13 -0.04 10.20 10.32 1ozaA1 TRP 356 HE3 -0.21 -0.02 -0.04 -0.04 7.59 7.28 1ozaA1 TRP 356 HZ2 -3.32 0.04 -0.03 -0.04 7.44 4.10 1ozaA1 TRP 356 HZ3 -0.34 -0.04 -0.14 -0.04 7.13 6.57 1ozaA1 TRP 356 HH2 -1.21 0.03 -0.07 -0.04 7.19 5.91 1ozaA1 GLY 357 H 0.08 0.08 -0.48 -0.55 8.43 7.56 1ozaA1 GLY 357 HA2 0.11 0.09 0.49 -0.51 4.01 4.19 1ozaA1 GLY 357 HA3 0.06 -0.06 0.33 -0.51 4.01 3.83 1ozaA1 ALA 358 H 0.01 0.23 -0.71 -0.55 8.40 7.38 1ozaA1 ALA 358 HA 0.04 0.17 0.61 -0.75 4.34 4.41 1ozaA1 ALA 358 HB3 0.01 -0.02 0.00 -0.04 1.41 1.37 1ozaA1 ALA 359 H -0.04 0.58 0.25 -0.55 8.40 8.64 1ozaA1 ALA 359 HA -0.02 0.05 0.53 -0.75 4.34 4.14 1ozaA1 ALA 359 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1ozaA1 GLU 360 H -0.20 0.48 0.04 -0.55 8.60 8.37 1ozaA1 GLU 360 HA -0.27 0.04 0.33 -0.75 4.29 3.63 1ozaA1 GLU 360 HB2 -0.69 -0.14 -0.17 -0.04 2.09 1.05 1ozaA1 GLU 360 HB3 -0.77 0.07 -0.20 -0.04 1.99 1.05 1ozaA1 GLU 360 HG2 -2.18 0.02 -0.11 -0.04 2.34 0.03 1ozaA1 GLU 360 HG3 -0.89 -0.01 -0.14 -0.04 2.34 1.26 1ozaA1 PRO 361 HA 0.09 -0.00 0.38 -0.51 4.44 4.40 1ozaA1 PRO 361 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 1ozaA1 PRO 361 HB3 0.10 0.04 0.06 -0.04 2.02 2.18 1ozaA1 PRO 361 HG2 0.13 0.37 0.01 -0.04 2.03 2.50 1ozaA1 PRO 361 HG3 0.32 -0.05 0.04 -0.04 2.03 2.29 1ozaA1 PRO 361 HD2 0.01 0.29 -0.36 -0.04 3.68 3.58 1ozaA1 PRO 361 HD3 -0.00 0.06 0.03 -0.04 3.65 3.70 1ozaA1 VAL 362 H -0.01 0.30 -0.44 -0.55 8.24 7.54 1ozaA1 VAL 362 HA 0.00 0.05 0.38 -0.75 4.13 3.81 1ozaA1 VAL 362 HB -0.01 0.15 0.10 -0.04 2.12 2.33 1ozaA1 VAL 362 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.68 1ozaA1 VAL 362 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 1ozaA1 ARG 363 H -0.06 0.55 -0.02 -0.55 8.46 8.38 1ozaA1 ARG 363 HA -0.05 0.02 0.33 -0.75 4.34 3.89 1ozaA1 ARG 363 HB2 -0.09 -0.01 0.06 -0.04 1.90 1.82 1ozaA1 ARG 363 HB3 -0.13 0.08 0.09 -0.04 1.80 1.80 1ozaA1 ARG 363 HG2 -0.09 0.01 -0.15 -0.04 1.67 1.40 1ozaA1 ARG 363 HG3 -0.10 -0.03 -0.05 -0.04 1.67 1.44 1ozaA1 ARG 363 HD2 -0.11 -0.06 -0.26 -0.04 3.22 2.75 1ozaA1 ARG 363 HD3 -0.15 -0.02 -0.11 -0.04 3.22 2.90 1ozaA1 ARG 364 H -0.06 0.52 -0.29 -0.55 8.46 8.07 1ozaA1 ARG 364 HA -0.04 0.08 0.39 -0.75 4.34 4.02 1ozaA1 ARG 364 HB2 0.02 0.04 0.09 -0.04 1.90 2.00 1ozaA1 ARG 364 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 1ozaA1 ARG 364 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.57 1ozaA1 ARG 364 HG3 -0.11 0.18 -0.02 -0.04 1.67 1.68 1ozaA1 ARG 364 HD2 0.24 -0.06 -0.12 -0.04 3.22 3.25 1ozaA1 ARG 364 HD3 0.13 -0.04 -0.06 -0.04 3.22 3.21 1ozaA1 ILE 365 H -0.04 0.47 -0.13 -0.55 8.25 8.00 1ozaA1 ILE 365 HA -0.13 0.04 0.39 -0.75 4.18 3.73 1ozaA1 ILE 365 HB -0.07 -0.06 0.05 -0.04 1.89 1.78 1ozaA1 ILE 365 HG12 -0.40 -0.01 -0.10 -0.04 1.49 0.94 1ozaA1 ILE 365 HG13 -0.40 0.03 -0.17 -0.04 1.21 0.63 1ozaA1 ILE 365 HG23 -0.05 0.03 -0.02 -0.04 0.93 0.86 1ozaA1 ILE 365 HD13 -0.43 -0.00 -0.02 -0.04 0.88 0.38 1ozaA1 LEU 366 H -0.08 0.47 -0.32 -0.55 8.37 7.89 1ozaA1 LEU 366 HA -0.13 0.02 0.29 -0.75 4.35 3.78 1ozaA1 LEU 366 HB2 -0.06 0.13 0.07 -0.04 1.64 1.74 1ozaA1 LEU 366 HB3 -0.07 0.09 -0.02 -0.04 1.64 1.61 1ozaA1 LEU 366 HG -0.11 -0.07 -0.10 -0.04 1.64 1.31 1ozaA1 LEU 366 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 1ozaA1 LEU 366 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 1ozaA1 LYS 367 H -0.08 0.45 -0.20 -0.55 8.42 8.04 1ozaA1 LYS 367 HA -0.07 0.03 0.30 -0.75 4.32 3.83 1ozaA1 LYS 367 HB2 -0.05 0.02 0.10 -0.04 1.87 1.90 1ozaA1 LYS 367 HB3 -0.04 0.16 0.13 -0.04 1.79 1.99 1ozaA1 LYS 367 HG2 -0.03 0.01 -0.18 -0.04 1.46 1.21 1ozaA1 LYS 367 HG3 -0.04 -0.00 -0.00 -0.04 1.46 1.38 1ozaA1 LYS 367 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1ozaA1 LYS 367 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1ozaA1 LYS 367 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 1ozaA1 LYS 367 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.89 1ozaA1 GLN 368 H -0.10 0.34 -0.35 -0.55 8.47 7.81 1ozaA1 GLN 368 HA -0.08 0.01 0.44 -0.75 4.36 3.98 1ozaA1 GLN 368 HB2 -0.16 0.11 0.15 -0.04 2.15 2.21 1ozaA1 GLN 368 HB3 -0.13 -0.00 -0.04 -0.04 2.02 1.80 1ozaA1 GLN 368 HG2 -0.05 -0.02 0.01 -0.04 2.40 2.30 1ozaA1 GLN 368 HG3 -0.05 0.08 0.02 -0.04 2.39 2.39 1ozaA1 GLN 368 HE21 -0.01 -0.09 -0.03 -0.04 6.97 6.80 1ozaA1 GLN 368 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.56 1ozaA1 LEU 369 H -0.20 0.46 -0.10 -0.55 8.37 7.99 1ozaA1 LEU 369 HA -0.29 0.05 0.40 -0.75 4.35 3.75 1ozaA1 LEU 369 HB2 -0.23 0.03 0.07 -0.04 1.64 1.47 1ozaA1 LEU 369 HB3 -0.41 -0.03 0.01 -0.04 1.64 1.17 1ozaA1 LEU 369 HG -0.39 0.20 0.01 -0.04 1.64 1.41 1ozaA1 LEU 369 HD13 -0.29 -0.04 -0.14 -0.04 0.93 0.42 1ozaA1 LEU 369 HD23 -0.81 -0.00 -0.06 -0.04 0.89 -0.02 1ozaA1 VAL 370 H -0.11 0.36 -0.34 -0.55 8.24 7.60 1ozaA1 VAL 370 HA -0.07 0.13 0.85 -0.75 4.13 4.29 1ozaA1 VAL 370 HB -0.03 0.03 0.14 -0.04 2.12 2.21 1ozaA1 VAL 370 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 1ozaA1 VAL 370 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.75 1ozaA1 ALA 371 H -0.08 0.22 -0.32 -0.55 8.40 7.67 1ozaA1 ALA 371 HA -0.03 0.04 0.22 -0.75 4.34 3.82 1ozaA1 ALA 371 HB3 -0.04 0.04 0.11 -0.04 1.41 1.47