============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 4 1.000 11.789 52.775 14.126 -99.200 -91.000 TYR 15 0.840 10.205 34.995 3.982 -99.200 -91.000 TYR 19 0.840 3.956 43.793 12.712 -99.200 -91.000 HIS 60 0.900 11.012 59.220 -9.643 -99.200 -91.000 HIS 71 0.900 21.672 42.128 8.948 -99.200 -91.000 TYR 77 0.840 12.943 44.312 13.456 -99.200 -91.000 PHE 80 1.000 10.306 48.971 2.800 -99.200 -91.000 PHE 82 1.000 1.190 54.324 6.997 -99.200 -91.000 HIS 84 0.900 -4.196 56.125 2.766 -99.200 -91.000 PHE 90 1.000 -8.610 55.223 -4.689 -99.200 -91.000 TYR 107 0.840 -3.673 57.430 -8.043 -99.200 -91.000 PHE 109 1.000 3.051 62.999 -16.001 -99.200 -91.000 PHE 117 1.000 15.366 57.535 -10.477 -99.200 -91.000 HIS 119 0.900 11.542 49.784 -16.940 -99.200 -91.000 HIS 121 0.900 18.700 55.467 -11.976 -99.200 -91.000 HIS 125 0.900 7.661 45.949 -9.210 -99.200 -91.000 PHE 146 1.000 10.954 48.568 -6.662 -99.200 -91.000 PHE 152 1.000 17.199 46.532 -17.413 -99.200 -91.000 TYR 159 0.840 12.549 33.851 -12.313 -99.200 -91.000 HIS 161 0.900 8.720 24.936 -13.981 -99.200 -91.000 TRP 167 1.040 -5.868 37.279 -13.358 -99.200 -91.000 TRP6 167 1.020 -7.629 38.234 -12.095 -99.200 -91.000 TYR 168 0.840 -2.556 42.704 -12.983 -99.200 -91.000 TYR 179 0.840 18.258 36.137 -22.404 -99.200 -91.000 TYR 180 0.840 11.128 37.911 -16.522 -99.200 -91.000 TRP 187 1.040 0.874 42.708 -20.909 -99.200 -91.000 TRP6 187 1.020 0.132 42.611 -23.152 -99.200 -91.000 PHE 193 1.000 -4.589 54.164 -19.242 -99.200 -91.000 PHE 203 1.000 -5.562 41.497 -21.868 -99.200 -91.000 PHE 213 1.000 -5.923 29.636 -26.500 -99.200 -91.000 PHE 216 1.000 -2.902 34.447 -28.467 -99.200 -91.000 TRP 227 1.040 5.992 39.164 -31.152 -99.200 -91.000 TRP6 227 1.020 4.862 38.184 -29.320 -99.200 -91.000 TYR 236 0.840 2.290 30.519 -33.033 -99.200 -91.000 PHE 240 1.000 -1.037 29.319 -29.385 -99.200 -91.000 TRP 243 1.040 -10.859 34.217 -30.534 -99.200 -91.000 TRP6 243 1.020 -9.352 32.846 -29.350 -99.200 -91.000 PHE 248 1.000 -7.037 48.638 -27.409 -99.200 -91.000 HIS 268 0.900 3.124 46.964 -31.247 -99.200 -91.000 TYR 269 0.840 -0.832 40.357 -29.371 -99.200 -91.000 HIS 283 0.900 -0.325 59.181 -25.990 -99.200 -91.000 PHE 285 1.000 -4.719 59.498 -20.814 -99.200 -91.000 PHE 286 1.000 0.295 60.315 -19.212 -99.200 -91.000 HIS 295 0.900 -14.370 61.044 0.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uueA1 MET 1 HA 0.09 -0.02 0.13 -0.75 4.52 3.96 2uueA1 MET 1 HB2 -0.11 -0.01 -0.03 -0.04 2.15 1.96 2uueA1 MET 1 HB3 -0.16 0.04 -0.11 -0.04 2.03 1.75 2uueA1 MET 1 HG2 -0.49 -0.00 -0.06 -0.04 2.63 2.04 2uueA1 MET 1 HG3 -0.98 0.01 -0.08 -0.04 2.56 1.47 2uueA1 MET 1 HE3 -0.40 -0.00 -0.11 -0.04 2.10 1.56 2uueA1 GLU 2 H -0.01 0.24 0.08 -0.55 8.60 8.37 2uueA1 GLU 2 HA -0.02 0.11 0.42 -0.75 4.29 4.05 2uueA1 GLU 2 HB2 -0.04 0.01 -0.06 -0.04 2.09 1.95 2uueA1 GLU 2 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 2uueA1 GLU 2 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 2uueA1 GLU 2 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2uueA1 ASN 3 H -0.08 0.10 -0.42 -0.55 8.53 7.59 2uueA1 ASN 3 HA -0.16 0.23 0.75 -0.75 4.76 4.82 2uueA1 ASN 3 HB2 -0.42 0.04 0.01 -0.04 2.88 2.48 2uueA1 ASN 3 HB3 -0.34 -0.16 0.16 -0.04 2.79 2.41 2uueA1 ASN 3 HD21 -0.07 0.03 -0.04 -0.04 7.03 6.91 2uueA1 ASN 3 HD22 -0.12 0.02 -0.03 -0.04 7.74 7.57 2uueA1 PHE 4 H 0.02 0.47 -0.45 -0.55 8.34 7.83 2uueA1 PHE 4 HA -0.05 0.28 0.89 -0.75 4.62 4.99 2uueA1 PHE 4 HB2 -0.12 0.12 -0.01 -0.04 3.15 3.10 2uueA1 PHE 4 HB3 -0.07 -0.04 -0.18 -0.04 3.06 2.74 2uueA1 PHE 4 HD2 -0.07 0.02 -0.30 -0.04 7.28 6.89 2uueA1 PHE 4 HE2 -0.03 0.02 -0.19 -0.04 7.38 7.14 2uueA1 PHE 4 HZ -0.03 0.02 -0.16 -0.04 7.32 7.11 2uueA1 GLN 5 H 0.08 0.55 0.25 -0.55 8.47 8.81 2uueA1 GLN 5 HA 0.02 0.13 0.81 -0.75 4.36 4.56 2uueA1 GLN 5 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.12 2uueA1 GLN 5 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 2uueA1 GLN 5 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.29 2uueA1 GLN 5 HG3 0.01 0.15 -0.25 -0.04 2.39 2.26 2uueA1 GLN 5 HE21 -0.00 -0.07 0.04 -0.04 6.97 6.89 2uueA1 GLN 5 HE22 0.00 0.29 0.03 -0.04 7.69 7.96 2uueA1 LYS 6 H 0.00 0.15 0.04 -0.55 8.42 8.05 2uueA1 LYS 6 HA 0.04 0.07 0.55 -0.75 4.32 4.22 2uueA1 LYS 6 HB2 -0.04 -0.00 0.09 -0.04 1.87 1.88 2uueA1 LYS 6 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 2uueA1 LYS 6 HG2 -0.10 0.01 -0.07 -0.04 1.46 1.26 2uueA1 LYS 6 HG3 -0.08 -0.02 -0.10 -0.04 1.46 1.22 2uueA1 LYS 6 HD2 -0.19 0.01 -0.04 -0.04 1.69 1.43 2uueA1 LYS 6 HD3 -0.65 -0.02 -0.08 -0.04 1.68 0.89 2uueA1 LYS 6 HE2 -0.19 -0.00 -0.10 -0.04 2.99 2.65 2uueA1 LYS 6 HE3 -0.15 0.03 -0.07 -0.04 2.99 2.76 2uueA1 VAL 7 H 0.06 0.79 0.40 -0.55 8.24 8.94 2uueA1 VAL 7 HA 0.02 0.18 0.90 -0.75 4.13 4.47 2uueA1 VAL 7 HB -0.02 -0.04 0.02 -0.04 2.12 2.04 2uueA1 VAL 7 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 2uueA1 VAL 7 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 2uueA1 GLU 8 H 0.08 0.32 0.33 -0.55 8.60 8.78 2uueA1 GLU 8 HA 0.09 0.09 0.46 -0.75 4.29 4.17 2uueA1 GLU 8 HB2 0.04 0.02 0.16 -0.04 2.09 2.26 2uueA1 GLU 8 HB3 0.03 0.14 -0.15 -0.04 1.99 1.97 2uueA1 GLU 8 HG2 0.02 -0.13 -0.04 -0.04 2.34 2.15 2uueA1 GLU 8 HG3 0.04 0.10 -0.35 -0.04 2.34 2.09 2uueA1 LYS 9 H 0.04 0.17 0.17 -0.55 8.42 8.25 2uueA1 LYS 9 HA -0.31 0.08 0.80 -0.75 4.32 4.12 2uueA1 LYS 9 HB2 -0.12 -0.02 0.06 -0.04 1.87 1.75 2uueA1 LYS 9 HB3 -0.07 0.01 0.14 -0.04 1.79 1.83 2uueA1 LYS 9 HG2 -0.21 0.05 -0.26 -0.04 1.46 0.99 2uueA1 LYS 9 HG3 -0.68 0.03 0.05 -0.04 1.46 0.82 2uueA1 LYS 9 HD2 -0.26 -0.03 -0.02 -0.04 1.69 1.34 2uueA1 LYS 9 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.53 2uueA1 LYS 9 HE2 -0.10 0.03 -0.12 -0.04 2.99 2.76 2uueA1 LYS 9 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.80 2uueA1 ILE 10 H -0.19 0.76 0.51 -0.55 8.25 8.78 2uueA1 ILE 10 HA -0.02 0.21 1.03 -0.75 4.18 4.65 2uueA1 ILE 10 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 2uueA1 ILE 10 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 2uueA1 ILE 10 HG13 -0.02 -0.17 0.08 -0.04 1.21 1.05 2uueA1 ILE 10 HG23 0.12 0.00 -0.10 -0.04 0.93 0.90 2uueA1 ILE 10 HD13 0.16 -0.00 -0.14 -0.04 0.88 0.86 2uueA1 GLY 11 H -0.12 0.17 0.29 -0.55 8.43 8.23 2uueA1 GLY 11 HA2 -0.10 0.13 0.16 -0.51 4.01 3.69 2uueA1 GLY 11 HA3 -0.07 0.10 0.65 -0.51 4.01 4.17 2uueA1 GLU 12 H -0.06 0.36 0.25 -0.55 8.60 8.61 2uueA1 GLU 12 HA -0.05 0.16 0.04 -0.75 4.29 3.68 2uueA1 GLU 12 HB2 -0.04 -0.14 0.01 -0.04 2.09 1.88 2uueA1 GLU 12 HB3 -0.06 0.02 0.14 -0.04 1.99 2.05 2uueA1 GLU 12 HG2 -0.03 0.09 -0.16 -0.04 2.34 2.20 2uueA1 GLU 12 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.25 2uueA1 GLY 13 H -0.01 0.02 -0.05 -0.55 8.43 7.85 2uueA1 GLY 13 HA2 -0.02 0.26 0.83 -0.51 4.01 4.57 2uueA1 GLY 13 HA3 -0.01 0.01 0.27 -0.51 4.01 3.76 2uueA1 THR 14 H 0.02 0.16 0.04 -0.55 8.28 7.95 2uueA1 THR 14 HA 0.06 0.24 0.77 -0.75 4.39 4.71 2uueA1 THR 14 HB 0.05 0.01 0.23 -0.04 4.32 4.56 2uueA1 THR 14 HG23 0.02 0.03 0.05 -0.04 1.22 1.27 2uueA1 TYR 15 H 0.07 -0.15 -0.41 -0.55 8.29 7.25 2uueA1 TYR 15 HA 0.00 -0.04 0.19 -0.75 4.56 3.96 2uueA1 TYR 15 HB2 0.01 -0.01 -0.55 -0.04 3.06 2.46 2uueA1 TYR 15 HB3 0.01 0.26 0.56 -0.04 2.98 3.77 2uueA1 TYR 15 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 2uueA1 TYR 15 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 2uueA1 GLY 16 H -0.28 0.07 0.10 -0.55 8.43 7.78 2uueA1 GLY 16 HA2 -0.25 -0.04 0.56 -0.51 4.01 3.78 2uueA1 GLY 16 HA3 -0.18 0.26 0.85 -0.51 4.01 4.43 2uueA1 VAL 17 H -0.03 0.13 0.27 -0.55 8.24 8.07 2uueA1 VAL 17 HA -0.07 0.04 0.47 -0.75 4.13 3.82 2uueA1 VAL 17 HB -0.04 -0.06 0.18 -0.04 2.12 2.16 2uueA1 VAL 17 HG13 0.31 -0.01 0.06 -0.04 0.97 1.28 2uueA1 VAL 17 HG23 -0.40 0.18 0.07 -0.04 0.95 0.77 2uueA1 VAL 18 H -0.20 0.80 0.28 -0.55 8.24 8.57 2uueA1 VAL 18 HA 0.08 0.45 0.93 -0.75 4.13 4.84 2uueA1 VAL 18 HB -0.07 -0.38 0.14 -0.04 2.12 1.78 2uueA1 VAL 18 HG13 0.03 0.02 -0.23 -0.04 0.97 0.75 2uueA1 VAL 18 HG23 -0.04 0.03 -0.31 -0.04 0.95 0.59 2uueA1 TYR 19 H 0.27 0.77 0.42 -0.55 8.29 9.20 2uueA1 TYR 19 HA 0.04 0.14 1.23 -0.75 4.56 5.21 2uueA1 TYR 19 HB2 0.04 -0.03 0.06 -0.04 3.06 3.08 2uueA1 TYR 19 HB3 0.03 0.10 -0.04 -0.04 2.98 3.02 2uueA1 TYR 19 HD2 0.03 0.08 -0.17 -0.04 7.15 7.05 2uueA1 TYR 19 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.71 2uueA1 LYS 20 H 0.10 0.51 0.36 -0.55 8.42 8.84 2uueA1 LYS 20 HA 0.04 0.27 0.98 -0.75 4.32 4.86 2uueA1 LYS 20 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 2uueA1 LYS 20 HB3 -0.02 -0.10 0.23 -0.04 1.79 1.86 2uueA1 LYS 20 HG2 -0.24 0.03 -0.06 -0.04 1.46 1.15 2uueA1 LYS 20 HG3 -0.83 0.03 0.04 -0.04 1.46 0.67 2uueA1 LYS 20 HD2 -0.12 -0.04 -0.04 -0.04 1.69 1.45 2uueA1 LYS 20 HD3 -0.30 0.01 -0.05 -0.04 1.68 1.29 2uueA1 LYS 20 HE2 -0.60 -0.01 -0.05 -0.04 2.99 2.30 2uueA1 LYS 20 HE3 -0.28 -0.00 -0.03 -0.04 2.99 2.64 2uueA1 ALA 21 H 0.01 0.69 0.35 -0.55 8.40 8.91 2uueA1 ALA 21 HA 0.05 0.19 0.78 -0.75 4.34 4.60 2uueA1 ALA 21 HB3 0.07 -0.02 -0.20 -0.04 1.41 1.21 2uueA1 ARG 22 H 0.07 0.59 0.24 -0.55 8.46 8.81 2uueA1 ARG 22 HA 0.06 0.29 1.05 -0.75 4.34 4.98 2uueA1 ARG 22 HB2 -0.01 0.08 -0.16 -0.04 1.90 1.78 2uueA1 ARG 22 HB3 -0.02 -0.00 -0.06 -0.04 1.80 1.67 2uueA1 ARG 22 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 2uueA1 ARG 22 HG3 -0.00 -0.08 -0.07 -0.04 1.67 1.48 2uueA1 ARG 22 HD2 -0.02 0.03 -0.09 -0.04 3.22 3.10 2uueA1 ARG 22 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2uueA1 ASN 23 H 0.04 0.77 0.13 -0.55 8.53 8.92 2uueA1 ASN 23 HA -0.44 0.25 0.76 -0.75 4.76 4.58 2uueA1 ASN 23 HB2 -0.07 0.11 0.08 -0.04 2.88 2.96 2uueA1 ASN 23 HB3 -0.08 -0.23 0.20 -0.04 2.79 2.64 2uueA1 ASN 23 HD21 -0.24 0.04 -0.03 -0.04 7.03 6.76 2uueA1 ASN 23 HD22 -0.17 0.06 -0.04 -0.04 7.74 7.55 2uueA1 LYS 24 H -0.22 0.98 0.37 -0.55 8.42 8.99 2uueA1 LYS 24 HA -0.07 0.07 0.26 -0.75 4.32 3.82 2uueA1 LYS 24 HB2 -0.12 0.04 0.08 -0.04 1.87 1.82 2uueA1 LYS 24 HB3 -0.07 -0.01 0.02 -0.04 1.79 1.68 2uueA1 LYS 24 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2uueA1 LYS 24 HG3 -0.06 0.02 -0.15 -0.04 1.46 1.23 2uueA1 LYS 24 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 2uueA1 LYS 24 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.49 2uueA1 LYS 24 HE2 -0.05 -0.09 -0.67 -0.04 2.99 2.13 2uueA1 LYS 24 HE3 -0.07 0.16 -0.03 -0.04 2.99 3.01 2uueA1 LEU 25 H -0.16 -0.00 -0.29 -0.55 8.37 7.36 2uueA1 LEU 25 HA -0.07 0.25 0.72 -0.75 4.35 4.49 2uueA1 LEU 25 HB2 -0.12 -0.05 0.04 -0.04 1.64 1.46 2uueA1 LEU 25 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.55 2uueA1 LEU 25 HG -0.11 -0.04 -0.08 -0.04 1.64 1.36 2uueA1 LEU 25 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.78 2uueA1 LEU 25 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.77 2uueA1 THR 26 H -0.09 -0.02 -0.07 -0.55 8.28 7.54 2uueA1 THR 26 HA -0.04 0.25 0.78 -0.75 4.39 4.63 2uueA1 THR 26 HB -0.02 0.06 0.08 -0.04 4.32 4.40 2uueA1 THR 26 HG23 -0.05 0.00 -0.08 -0.04 1.22 1.05 2uueA1 GLY 27 H -0.05 0.33 -0.04 -0.55 8.43 8.12 2uueA1 GLY 27 HA2 -0.03 0.09 0.27 -0.51 4.01 3.83 2uueA1 GLY 27 HA3 -0.02 0.11 0.47 -0.51 4.01 4.06 2uueA1 GLU 28 H -0.01 -0.05 -0.35 -0.55 8.60 7.64 2uueA1 GLU 28 HA 0.02 0.09 0.41 -0.75 4.29 4.06 2uueA1 GLU 28 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 2uueA1 GLU 28 HB3 0.05 -0.11 0.01 -0.04 1.99 1.90 2uueA1 GLU 28 HG2 0.08 0.10 -0.34 -0.04 2.34 2.15 2uueA1 GLU 28 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 2uueA1 VAL 29 H 0.03 0.15 0.25 -0.55 8.24 8.12 2uueA1 VAL 29 HA 0.01 0.24 1.11 -0.75 4.13 4.74 2uueA1 VAL 29 HB -0.03 -0.05 0.18 -0.04 2.12 2.17 2uueA1 VAL 29 HG13 -0.41 0.00 -0.06 -0.04 0.97 0.46 2uueA1 VAL 29 HG23 -0.07 0.03 0.01 -0.04 0.95 0.87 2uueA1 VAL 30 H 0.05 0.71 0.37 -0.55 8.24 8.82 2uueA1 VAL 30 HA 0.18 0.16 0.99 -0.75 4.13 4.71 2uueA1 VAL 30 HB 0.09 0.11 0.00 -0.04 2.12 2.28 2uueA1 VAL 30 HG13 0.17 -0.01 -0.35 -0.04 0.97 0.73 2uueA1 VAL 30 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.62 2uueA1 ALA 31 H 0.23 0.64 0.13 -0.55 8.40 8.85 2uueA1 ALA 31 HA 0.21 0.27 0.92 -0.75 4.34 4.98 2uueA1 ALA 31 HB3 0.25 -0.02 -0.01 -0.04 1.41 1.58 2uueA1 LEU 32 H 0.16 0.80 0.30 -0.55 8.37 9.08 2uueA1 LEU 32 HA 0.10 0.33 1.04 -0.75 4.35 5.07 2uueA1 LEU 32 HB2 0.14 -0.09 0.15 -0.04 1.64 1.81 2uueA1 LEU 32 HB3 0.12 0.03 -0.10 -0.04 1.64 1.64 2uueA1 LEU 32 HG -0.12 -0.01 -0.21 -0.04 1.64 1.26 2uueA1 LEU 32 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 2uueA1 LEU 32 HD23 -0.54 0.00 -0.20 -0.04 0.89 0.11 2uueA1 LYS 33 H 0.25 0.62 0.25 -0.55 8.42 8.99 2uueA1 LYS 33 HA 0.15 0.25 0.75 -0.75 4.32 4.71 2uueA1 LYS 33 HB2 0.45 0.01 0.08 -0.04 1.87 2.37 2uueA1 LYS 33 HB3 0.20 -0.09 0.06 -0.04 1.79 1.92 2uueA1 LYS 33 HG2 0.10 0.07 -0.15 -0.04 1.46 1.44 2uueA1 LYS 33 HG3 0.08 0.05 -0.14 -0.04 1.46 1.41 2uueA1 LYS 33 HD2 -0.02 -0.03 -0.12 -0.04 1.69 1.48 2uueA1 LYS 33 HD3 0.33 -0.02 -0.08 -0.04 1.68 1.86 2uueA1 LYS 33 HE2 0.11 0.05 -0.12 -0.04 2.99 2.99 2uueA1 LYS 33 HE3 0.04 -0.00 -0.15 -0.04 2.99 2.84 2uueA1 LYS 34 H 0.11 0.67 0.11 -0.55 8.42 8.75 2uueA1 LYS 34 HA -0.23 0.20 0.90 -0.75 4.32 4.43 2uueA1 LYS 34 HB2 0.12 0.02 -0.01 -0.04 1.87 1.96 2uueA1 LYS 34 HB3 0.03 -0.10 0.14 -0.04 1.79 1.81 2uueA1 LYS 34 HG2 -0.27 -0.02 -0.17 -0.04 1.46 0.96 2uueA1 LYS 34 HG3 -0.74 0.03 -0.05 -0.04 1.46 0.66 2uueA1 LYS 34 HD2 0.10 0.00 -0.08 -0.04 1.69 1.67 2uueA1 LYS 34 HD3 0.06 0.01 -0.07 -0.04 1.68 1.63 2uueA1 LYS 34 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.92 2uueA1 LYS 34 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2uueA1 ILE 35 H -0.19 0.73 0.29 -0.55 8.25 8.53 2uueA1 ILE 35 HA -0.13 0.09 0.97 -0.75 4.18 4.36 2uueA1 ILE 35 HB -0.03 -0.07 0.18 -0.04 1.89 1.93 2uueA1 ILE 35 HG12 -0.01 0.08 -0.07 -0.04 1.49 1.44 2uueA1 ILE 35 HG13 0.04 -0.04 -0.03 -0.04 1.21 1.14 2uueA1 ILE 35 HG23 0.09 0.02 -0.13 -0.04 0.93 0.88 2uueA1 ILE 35 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.85 2uueA1 ARG 36 H -0.16 0.13 0.08 -0.55 8.46 7.96 2uueA1 ARG 36 HA -0.07 0.09 0.63 -0.75 4.34 4.24 2uueA1 ARG 36 HB2 -0.03 0.05 0.00 -0.04 1.90 1.88 2uueA1 ARG 36 HB3 -0.08 0.00 0.13 -0.04 1.80 1.81 2uueA1 ARG 36 HG2 -0.12 -0.04 0.24 -0.04 1.67 1.71 2uueA1 ARG 36 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 2uueA1 ARG 36 HD2 -0.26 -0.01 0.14 -0.04 3.22 3.05 2uueA1 ARG 36 HD3 -0.60 -0.03 0.08 -0.04 3.22 2.63 2uueA1 LEU 37 H -0.02 0.38 0.26 -0.55 8.37 8.44 2uueA1 LEU 37 HA 0.05 0.11 0.62 -0.75 4.35 4.37 2uueA1 LEU 37 HB2 -0.01 0.31 0.11 -0.04 1.64 2.01 2uueA1 LEU 37 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 2uueA1 LEU 37 HG 0.05 -0.06 -0.17 -0.04 1.64 1.41 2uueA1 LEU 37 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 2uueA1 LEU 37 HD23 0.04 0.01 -0.27 -0.04 0.89 0.63 2uueA1 ASP 38 H 0.07 0.29 0.12 -0.55 8.40 8.33 2uueA1 ASP 38 HA 0.03 0.17 0.98 -0.75 4.63 5.06 2uueA1 ASP 38 HB2 0.05 0.13 0.14 -0.04 2.71 2.99 2uueA1 ASP 38 HB3 0.05 0.02 0.29 -0.04 2.70 3.01 2uueA1 THR 39 H 0.01 0.32 0.08 -0.55 8.28 8.15 2uueA1 THR 39 HA 0.02 0.10 0.20 -0.75 4.39 3.95 2uueA1 THR 39 HB 0.00 0.04 0.14 -0.04 4.32 4.46 2uueA1 THR 39 HG23 0.00 0.09 -0.01 -0.04 1.22 1.26 2uueA1 GLU 40 H 0.01 -0.19 -0.42 -0.55 8.60 7.46 2uueA1 GLU 40 HA 0.01 0.25 0.67 -0.75 4.29 4.46 2uueA1 GLU 40 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 2uueA1 GLU 40 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.79 2uueA1 GLU 40 HG2 0.01 -0.09 -0.17 -0.04 2.34 2.05 2uueA1 GLU 40 HG3 0.01 0.05 -0.21 -0.04 2.34 2.14 2uueA1 THR 41 H 0.02 -0.16 -0.02 -0.55 8.28 7.57 2uueA1 THR 41 HA 0.01 0.32 1.09 -0.75 4.39 5.05 2uueA1 THR 41 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2uueA1 THR 41 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2uueA1 GLU 42 H 0.02 0.06 0.20 -0.55 8.60 8.33 2uueA1 GLU 42 HA 0.00 0.29 1.05 -0.75 4.29 4.89 2uueA1 GLU 42 HB2 0.00 -0.11 -0.15 -0.04 2.09 1.79 2uueA1 GLU 42 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.96 2uueA1 GLU 42 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2uueA1 GLU 42 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2uueA1 GLY 43 H 0.02 0.32 0.28 -0.55 8.43 8.50 2uueA1 GLY 43 HA2 0.03 0.02 0.24 -0.51 4.01 3.79 2uueA1 GLY 43 HA3 0.03 0.11 0.55 -0.51 4.01 4.18 2uueA1 VAL 44 H 0.04 0.12 0.10 -0.55 8.24 7.96 2uueA1 VAL 44 HA 0.07 0.06 0.39 -0.75 4.13 3.89 2uueA1 VAL 44 HB 0.03 0.01 0.09 -0.04 2.12 2.21 2uueA1 VAL 44 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 2uueA1 VAL 44 HG23 0.09 -0.00 0.01 -0.04 0.95 1.01 2uueA1 PRO 45 HA -0.04 0.14 0.46 -0.51 4.44 4.49 2uueA1 PRO 45 HB2 -0.11 -0.11 0.13 -0.04 2.28 2.15 2uueA1 PRO 45 HB3 -0.19 0.10 0.16 -0.04 2.02 2.05 2uueA1 PRO 45 HG2 0.13 -0.12 0.14 -0.04 2.03 2.14 2uueA1 PRO 45 HG3 0.38 0.10 0.11 -0.04 2.03 2.58 2uueA1 PRO 45 HD2 0.09 0.04 0.22 -0.04 3.68 3.99 2uueA1 PRO 45 HD3 0.12 0.28 0.26 -0.04 3.65 4.28 2uueA1 SER 46 H -0.04 0.20 0.21 -0.55 8.46 8.28 2uueA1 SER 46 HA 0.01 0.11 0.42 -0.75 4.49 4.26 2uueA1 SER 46 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 2uueA1 SER 46 HB3 -0.01 0.04 0.18 -0.04 3.93 4.09 2uueA1 THR 47 H -0.02 0.03 -0.23 -0.55 8.28 7.51 2uueA1 THR 47 HA 0.03 0.44 0.55 -0.75 4.39 4.66 2uueA1 THR 47 HB 0.06 -0.08 0.05 -0.04 4.32 4.31 2uueA1 THR 47 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 2uueA1 ALA 48 H 0.05 0.16 -0.25 -0.55 8.40 7.82 2uueA1 ALA 48 HA 0.08 0.03 0.45 -0.75 4.34 4.15 2uueA1 ALA 48 HB3 0.07 0.04 0.05 -0.04 1.41 1.52 2uueA1 ILE 49 H 0.03 0.37 -0.23 -0.55 8.25 7.87 2uueA1 ILE 49 HA 0.00 0.01 0.28 -0.75 4.18 3.72 2uueA1 ILE 49 HB 0.02 0.11 0.15 -0.04 1.89 2.13 2uueA1 ILE 49 HG12 0.01 0.18 -0.17 -0.04 1.49 1.47 2uueA1 ILE 49 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 2uueA1 ILE 49 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 2uueA1 ILE 49 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 2uueA1 ARG 50 H 0.03 0.56 -0.07 -0.55 8.46 8.43 2uueA1 ARG 50 HA 0.04 0.01 0.59 -0.75 4.34 4.23 2uueA1 ARG 50 HB2 0.05 0.10 0.19 -0.04 1.90 2.19 2uueA1 ARG 50 HB3 0.06 0.11 -0.07 -0.04 1.80 1.85 2uueA1 ARG 50 HG2 0.05 -0.03 0.08 -0.04 1.67 1.72 2uueA1 ARG 50 HG3 0.04 -0.13 0.06 -0.04 1.67 1.60 2uueA1 ARG 50 HD2 0.04 0.03 -0.01 -0.04 3.22 3.23 2uueA1 ARG 50 HD3 0.04 0.16 -0.08 -0.04 3.22 3.30 2uueA1 GLU 51 H 0.07 0.61 -0.08 -0.55 8.60 8.65 2uueA1 GLU 51 HA 0.14 0.07 0.35 -0.75 4.29 4.10 2uueA1 GLU 51 HB2 0.13 -0.03 -0.17 -0.04 2.09 1.98 2uueA1 GLU 51 HB3 0.12 0.04 0.04 -0.04 1.99 2.14 2uueA1 GLU 51 HG2 0.24 0.06 -0.24 -0.04 2.34 2.36 2uueA1 GLU 51 HG3 0.20 -0.01 -0.03 -0.04 2.34 2.45 2uueA1 ILE 52 H 0.04 0.58 -0.24 -0.55 8.25 8.09 2uueA1 ILE 52 HA -0.01 0.01 0.32 -0.75 4.18 3.74 2uueA1 ILE 52 HB -0.02 0.11 0.09 -0.04 1.89 2.03 2uueA1 ILE 52 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.30 2uueA1 ILE 52 HG13 0.01 -0.08 -0.02 -0.04 1.21 1.09 2uueA1 ILE 52 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 2uueA1 ILE 52 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 2uueA1 SER 53 H 0.01 0.45 -0.17 -0.55 8.46 8.20 2uueA1 SER 53 HA -0.01 0.03 0.26 -0.75 4.49 4.01 2uueA1 SER 53 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2uueA1 SER 53 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 2uueA1 LEU 54 H 0.02 0.57 -0.18 -0.55 8.37 8.23 2uueA1 LEU 54 HA 0.01 0.06 0.40 -0.75 4.35 4.07 2uueA1 LEU 54 HB2 0.08 0.07 0.08 -0.04 1.64 1.82 2uueA1 LEU 54 HB3 0.08 -0.06 -0.04 -0.04 1.64 1.58 2uueA1 LEU 54 HG 0.05 0.14 0.09 -0.04 1.64 1.88 2uueA1 LEU 54 HD13 0.11 -0.02 -0.26 -0.04 0.93 0.71 2uueA1 LEU 54 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 2uueA1 LEU 55 H -0.05 0.63 -0.07 -0.55 8.37 8.33 2uueA1 LEU 55 HA -0.24 0.02 0.33 -0.75 4.35 3.71 2uueA1 LEU 55 HB2 -0.04 0.36 0.18 -0.04 1.64 2.09 2uueA1 LEU 55 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 2uueA1 LEU 55 HG -0.10 0.06 0.03 -0.04 1.64 1.59 2uueA1 LEU 55 HD13 -0.80 -0.00 -0.03 -0.04 0.93 0.05 2uueA1 LEU 55 HD23 0.19 -0.06 -0.08 -0.04 0.89 0.90 2uueA1 LYS 56 H -0.04 0.50 -0.31 -0.55 8.42 8.02 2uueA1 LYS 56 HA -0.04 0.01 0.40 -0.75 4.32 3.93 2uueA1 LYS 56 HB2 -0.03 0.29 0.13 -0.04 1.87 2.21 2uueA1 LYS 56 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.69 2uueA1 LYS 56 HG2 -0.04 0.00 0.04 -0.04 1.46 1.42 2uueA1 LYS 56 HG3 -0.04 -0.08 -0.02 -0.04 1.46 1.28 2uueA1 LYS 56 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.54 2uueA1 LYS 56 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 2uueA1 LYS 56 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2uueA1 LYS 56 HE3 -0.01 0.08 -0.06 -0.04 2.99 2.95 2uueA1 GLU 57 H -0.02 0.32 -0.46 -0.55 8.60 7.89 2uueA1 GLU 57 HA 0.01 0.04 0.57 -0.75 4.29 4.15 2uueA1 GLU 57 HB2 0.00 0.20 0.15 -0.04 2.09 2.41 2uueA1 GLU 57 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 2uueA1 GLU 57 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 2uueA1 GLU 57 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 2uueA1 LEU 58 H -0.04 0.38 -0.30 -0.55 8.37 7.85 2uueA1 LEU 58 HA 0.12 0.07 0.39 -0.75 4.35 4.17 2uueA1 LEU 58 HB2 -0.13 0.02 0.17 -0.04 1.64 1.65 2uueA1 LEU 58 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.48 2uueA1 LEU 58 HG -0.03 0.29 -0.03 -0.04 1.64 1.82 2uueA1 LEU 58 HD13 -0.05 -0.05 -0.15 -0.04 0.93 0.64 2uueA1 LEU 58 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 2uueA1 ASN 59 H 0.09 0.24 0.13 -0.55 8.53 8.45 2uueA1 ASN 59 HA -0.08 0.20 0.98 -0.75 4.76 5.10 2uueA1 ASN 59 HB2 -0.02 0.09 -0.05 -0.04 2.88 2.86 2uueA1 ASN 59 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.88 2uueA1 ASN 59 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.86 2uueA1 ASN 59 HD22 -0.03 0.07 -0.03 -0.04 7.74 7.71 2uueA1 HIS 60 H -0.15 0.40 0.07 -0.55 8.41 8.18 2uueA1 HIS 60 HA -0.44 0.18 0.72 -0.75 4.63 4.34 2uueA1 HIS 60 HB2 -1.68 0.12 -0.35 -0.04 3.26 1.32 2uueA1 HIS 60 HB3 -0.47 -0.04 -0.11 -0.04 3.20 2.53 2uueA1 HIS 60 HD2 -0.95 0.06 0.03 -0.04 6.97 6.06 2uueA1 HIS 60 HE1 -0.15 -0.00 -0.15 -0.04 7.75 7.40 2uueA1 PRO 61 HA -0.15 0.09 0.40 -0.51 4.44 4.26 2uueA1 PRO 61 HB2 -0.24 0.03 -0.00 -0.04 2.28 2.03 2uueA1 PRO 61 HB3 -0.16 0.03 0.08 -0.04 2.02 1.94 2uueA1 PRO 61 HG2 -0.36 0.06 0.06 -0.04 2.03 1.75 2uueA1 PRO 61 HG3 -0.26 0.05 0.06 -0.04 2.03 1.84 2uueA1 PRO 61 HD2 -1.82 0.10 0.18 -0.04 3.68 2.10 2uueA1 PRO 61 HD3 -0.63 0.19 0.18 -0.04 3.65 3.34 2uueA1 ASN 62 H 0.32 0.05 -0.49 -0.55 8.53 7.86 2uueA1 ASN 62 HA -0.00 0.27 0.88 -0.75 4.76 5.15 2uueA1 ASN 62 HB2 0.11 -0.08 0.07 -0.04 2.88 2.94 2uueA1 ASN 62 HB3 -0.01 0.01 0.22 -0.04 2.79 2.97 2uueA1 ASN 62 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 2uueA1 ASN 62 HD22 -0.02 0.39 0.13 -0.04 7.74 8.19 2uueA1 ILE 63 H 0.02 0.54 -0.25 -0.55 8.25 8.01 2uueA1 ILE 63 HA 0.07 0.05 0.77 -0.75 4.18 4.32 2uueA1 ILE 63 HB -0.05 0.02 0.07 -0.04 1.89 1.89 2uueA1 ILE 63 HG12 0.14 -0.01 0.01 -0.04 1.49 1.58 2uueA1 ILE 63 HG13 -0.01 -0.17 -0.38 -0.04 1.21 0.60 2uueA1 ILE 63 HG23 -0.16 0.06 -0.09 -0.04 0.93 0.69 2uueA1 ILE 63 HD13 0.03 0.03 -0.11 -0.04 0.88 0.80 2uueA1 VAL 64 H 0.06 0.62 0.12 -0.55 8.24 8.49 2uueA1 VAL 64 HA 0.01 -0.02 0.31 -0.75 4.13 3.67 2uueA1 VAL 64 HB 0.01 0.03 0.01 -0.04 2.12 2.13 2uueA1 VAL 64 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.95 2uueA1 VAL 64 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2uueA1 LYS 65 H 0.06 0.03 0.19 -0.55 8.42 8.14 2uueA1 LYS 65 HA -0.00 0.26 0.60 -0.75 4.32 4.43 2uueA1 LYS 65 HB2 0.04 -0.16 0.18 -0.04 1.87 1.89 2uueA1 LYS 65 HB3 0.01 0.04 -0.16 -0.04 1.79 1.63 2uueA1 LYS 65 HG2 -0.03 0.13 0.02 -0.04 1.46 1.54 2uueA1 LYS 65 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2uueA1 LYS 65 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.57 2uueA1 LYS 65 HD3 -0.00 -0.08 -0.04 -0.04 1.68 1.52 2uueA1 LYS 65 HE2 -0.02 0.09 -0.07 -0.04 2.99 2.94 2uueA1 LYS 65 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2uueA1 LEU 66 H -0.01 0.34 0.15 -0.55 8.37 8.30 2uueA1 LEU 66 HA -0.28 0.03 0.70 -0.75 4.35 4.04 2uueA1 LEU 66 HB2 -0.08 -0.03 -0.01 -0.04 1.64 1.48 2uueA1 LEU 66 HB3 -0.09 0.11 0.05 -0.04 1.64 1.67 2uueA1 LEU 66 HG -0.19 -0.01 -0.32 -0.04 1.64 1.08 2uueA1 LEU 66 HD13 -0.64 0.01 -0.07 -0.04 0.93 0.19 2uueA1 LEU 66 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.65 2uueA1 LEU 67 H -0.16 0.84 0.47 -0.55 8.37 8.98 2uueA1 LEU 67 HA -0.03 0.15 0.59 -0.75 4.35 4.31 2uueA1 LEU 67 HB2 -0.01 -0.02 -0.13 -0.04 1.64 1.44 2uueA1 LEU 67 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.51 2uueA1 LEU 67 HG 0.02 -0.02 -0.20 -0.04 1.64 1.41 2uueA1 LEU 67 HD13 0.07 -0.01 -0.27 -0.04 0.93 0.68 2uueA1 LEU 67 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 2uueA1 ASP 68 H -0.15 0.36 0.24 -0.55 8.40 8.31 2uueA1 ASP 68 HA -0.04 0.13 0.56 -0.75 4.63 4.53 2uueA1 ASP 68 HB2 0.02 0.07 -0.46 -0.04 2.71 2.30 2uueA1 ASP 68 HB3 -0.01 -0.10 -0.14 -0.04 2.70 2.41 2uueA1 VAL 69 H -0.03 0.25 0.14 -0.55 8.24 8.05 2uueA1 VAL 69 HA -0.05 0.28 0.99 -0.75 4.13 4.59 2uueA1 VAL 69 HB -0.05 -0.01 0.11 -0.04 2.12 2.13 2uueA1 VAL 69 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.72 2uueA1 VAL 69 HG23 -0.10 -0.00 -0.12 -0.04 0.95 0.69 2uueA1 ILE 70 H 0.08 0.88 0.29 -0.55 8.25 8.95 2uueA1 ILE 70 HA 0.09 0.19 1.02 -0.75 4.18 4.72 2uueA1 ILE 70 HB 0.12 -0.04 0.12 -0.04 1.89 2.05 2uueA1 ILE 70 HG12 0.07 0.04 -0.04 -0.04 1.49 1.51 2uueA1 ILE 70 HG13 0.05 -0.03 -0.40 -0.04 1.21 0.78 2uueA1 ILE 70 HG23 0.09 0.01 -0.15 -0.04 0.93 0.83 2uueA1 ILE 70 HD13 0.04 0.00 -0.13 -0.04 0.88 0.76 2uueA1 HIS 71 H 0.15 0.26 0.12 -0.55 8.41 8.40 2uueA1 HIS 71 HA 0.04 0.12 0.63 -0.75 4.63 4.67 2uueA1 HIS 71 HB2 0.02 -0.01 -0.11 -0.04 3.26 3.12 2uueA1 HIS 71 HB3 0.02 0.00 0.12 -0.04 3.20 3.30 2uueA1 HIS 71 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.87 2uueA1 HIS 71 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.61 2uueA1 THR 72 H -0.01 0.90 0.43 -0.55 8.28 9.05 2uueA1 THR 72 HA -0.07 0.20 0.82 -0.75 4.39 4.59 2uueA1 THR 72 HB 0.01 -0.08 0.18 -0.04 4.32 4.40 2uueA1 THR 72 HG23 0.09 0.04 -0.26 -0.04 1.22 1.04 2uueA1 GLU 73 H -0.05 0.15 0.14 -0.55 8.60 8.29 2uueA1 GLU 73 HA -0.09 0.10 0.42 -0.75 4.29 3.97 2uueA1 GLU 73 HB2 -0.03 -0.00 0.19 -0.04 2.09 2.21 2uueA1 GLU 73 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 2uueA1 GLU 73 HG2 -0.03 0.04 0.07 -0.04 2.34 2.37 2uueA1 GLU 73 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 2uueA1 ASN 74 H -0.02 0.02 -0.09 -0.55 8.53 7.89 2uueA1 ASN 74 HA -0.02 0.17 0.60 -0.75 4.76 4.76 2uueA1 ASN 74 HB2 0.01 -0.00 0.03 -0.04 2.88 2.87 2uueA1 ASN 74 HB3 -0.00 0.02 0.09 -0.04 2.79 2.85 2uueA1 ASN 74 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 2uueA1 ASN 74 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 2uueA1 LYS 75 H -0.01 0.02 -0.22 -0.55 8.42 7.65 2uueA1 LYS 75 HA -0.09 0.25 1.15 -0.75 4.32 4.88 2uueA1 LYS 75 HB2 0.01 -0.11 -0.17 -0.04 1.87 1.56 2uueA1 LYS 75 HB3 -0.17 0.02 -0.12 -0.04 1.79 1.48 2uueA1 LYS 75 HG2 -0.40 -0.03 -0.10 -0.04 1.46 0.89 2uueA1 LYS 75 HG3 -0.25 0.21 0.09 -0.04 1.46 1.47 2uueA1 LYS 75 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.52 2uueA1 LYS 75 HD3 -0.04 -0.02 -0.28 -0.04 1.68 1.31 2uueA1 LYS 75 HE2 0.02 0.01 -0.09 -0.04 2.99 2.88 2uueA1 LYS 75 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2uueA1 LEU 76 H -0.16 0.47 0.29 -0.55 8.37 8.43 2uueA1 LEU 76 HA 0.13 0.21 1.05 -0.75 4.35 4.98 2uueA1 LEU 76 HB2 0.04 0.01 0.08 -0.04 1.64 1.74 2uueA1 LEU 76 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 2uueA1 LEU 76 HG 0.19 0.01 -0.03 -0.04 1.64 1.77 2uueA1 LEU 76 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 2uueA1 LEU 76 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 2uueA1 TYR 77 H 0.16 0.86 0.32 -0.55 8.29 9.09 2uueA1 TYR 77 HA -0.01 0.31 1.22 -0.75 4.56 5.34 2uueA1 TYR 77 HB2 -0.03 -0.03 0.16 -0.04 3.06 3.12 2uueA1 TYR 77 HB3 -0.10 0.01 -0.09 -0.04 2.98 2.76 2uueA1 TYR 77 HD2 -0.03 0.06 -0.17 -0.04 7.15 6.97 2uueA1 TYR 77 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.61 2uueA1 LEU 78 H 0.06 0.64 0.32 -0.55 8.37 8.84 2uueA1 LEU 78 HA -0.14 0.22 1.05 -0.75 4.35 4.73 2uueA1 LEU 78 HB2 0.15 -0.10 0.18 -0.04 1.64 1.83 2uueA1 LEU 78 HB3 -0.43 0.04 -0.01 -0.04 1.64 1.20 2uueA1 LEU 78 HG 0.07 0.02 -0.05 -0.04 1.64 1.63 2uueA1 LEU 78 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 2uueA1 LEU 78 HD23 -0.03 -0.02 -0.30 -0.04 0.89 0.49 2uueA1 VAL 79 H -0.27 0.67 0.32 -0.55 8.24 8.42 2uueA1 VAL 79 HA -0.09 0.21 0.84 -0.75 4.13 4.33 2uueA1 VAL 79 HB -0.11 -0.10 0.15 -0.04 2.12 2.02 2uueA1 VAL 79 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.68 2uueA1 VAL 79 HG23 -0.22 0.02 -0.23 -0.04 0.95 0.48 2uueA1 PHE 80 H 0.18 0.62 0.37 -0.55 8.34 8.96 2uueA1 PHE 80 HA 0.01 0.20 1.00 -0.75 4.62 5.08 2uueA1 PHE 80 HB2 0.04 -0.01 0.08 -0.04 3.15 3.22 2uueA1 PHE 80 HB3 0.02 0.10 0.03 -0.04 3.06 3.17 2uueA1 PHE 80 HD2 0.01 0.13 -0.23 -0.04 7.28 7.16 2uueA1 PHE 80 HE2 0.01 -0.00 -0.13 -0.04 7.38 7.22 2uueA1 PHE 80 HZ 0.02 -0.03 -0.12 -0.04 7.32 7.15 2uueA1 GLU 81 H 0.15 0.48 0.26 -0.55 8.60 8.95 2uueA1 GLU 81 HA 0.13 0.07 0.65 -0.75 4.29 4.39 2uueA1 GLU 81 HB2 0.08 0.05 0.09 -0.04 2.09 2.27 2uueA1 GLU 81 HB3 0.07 0.03 0.16 -0.04 1.99 2.21 2uueA1 GLU 81 HG2 0.09 -0.10 0.20 -0.04 2.34 2.48 2uueA1 GLU 81 HG3 0.05 -0.00 -0.24 -0.04 2.34 2.10 2uueA1 PHE 82 H 0.24 0.26 0.23 -0.55 8.34 8.52 2uueA1 PHE 82 HA 0.05 0.07 0.53 -0.75 4.62 4.52 2uueA1 PHE 82 HB2 0.06 -0.05 -0.32 -0.04 3.15 2.80 2uueA1 PHE 82 HB3 0.05 0.05 0.02 -0.04 3.06 3.14 2uueA1 PHE 82 HD2 0.05 -0.02 -0.21 -0.04 7.28 7.06 2uueA1 PHE 82 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.26 2uueA1 PHE 82 HZ 0.07 0.03 -0.08 -0.04 7.32 7.30 2uueA1 LEU 83 H -0.57 0.25 0.09 -0.55 8.37 7.59 2uueA1 LEU 83 HA -0.30 0.12 0.76 -0.75 4.35 4.17 2uueA1 LEU 83 HB2 -0.23 -0.03 -0.07 -0.04 1.64 1.27 2uueA1 LEU 83 HB3 -0.21 0.06 -0.25 -0.04 1.64 1.20 2uueA1 LEU 83 HG -0.09 0.08 -0.77 -0.04 1.64 0.82 2uueA1 LEU 83 HD13 -0.07 0.01 -0.23 -0.04 0.93 0.59 2uueA1 LEU 83 HD23 -0.07 0.00 -0.27 -0.04 0.89 0.51 2uueA1 HIS 84 H -0.09 0.21 0.24 -0.55 8.41 8.23 2uueA1 HIS 84 HA -0.61 0.10 -0.00 -0.75 4.63 3.36 2uueA1 HIS 84 HB2 0.11 0.02 0.07 -0.04 3.26 3.42 2uueA1 HIS 84 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.16 2uueA1 HIS 84 HD2 0.02 0.00 -0.09 -0.04 6.97 6.85 2uueA1 HIS 84 HE1 -0.10 0.06 -0.36 -0.04 7.75 7.31 2uueA1 GLN 85 H -0.54 0.37 0.07 -0.55 8.47 7.83 2uueA1 GLN 85 HA -0.25 0.09 -0.04 -0.75 4.36 3.41 2uueA1 GLN 85 HB2 -0.18 -0.12 0.22 -0.04 2.15 2.03 2uueA1 GLN 85 HB3 -0.33 0.28 0.26 -0.04 2.02 2.20 2uueA1 GLN 85 HG2 -1.14 -0.05 -0.24 -0.04 2.40 0.93 2uueA1 GLN 85 HG3 -0.39 -0.02 -0.22 -0.04 2.39 1.72 2uueA1 GLN 85 HE21 0.15 0.03 -0.09 -0.04 6.97 7.02 2uueA1 GLN 85 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 2uueA1 ASP 86 H -0.12 0.10 0.17 -0.55 8.40 8.00 2uueA1 ASP 86 HA -0.14 0.34 1.02 -0.75 4.63 5.10 2uueA1 ASP 86 HB2 -0.08 0.13 0.24 -0.04 2.71 2.96 2uueA1 ASP 86 HB3 -0.10 0.08 0.08 -0.04 2.70 2.72 2uueA1 LEU 87 H -0.09 0.89 0.38 -0.55 8.37 9.00 2uueA1 LEU 87 HA 0.11 0.06 0.50 -0.75 4.35 4.26 2uueA1 LEU 87 HB2 -0.09 0.07 0.12 -0.04 1.64 1.70 2uueA1 LEU 87 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.70 2uueA1 LEU 87 HG 0.08 -0.04 -0.14 -0.04 1.64 1.49 2uueA1 LEU 87 HD13 0.22 0.01 -0.04 -0.04 0.93 1.08 2uueA1 LEU 87 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2uueA1 LYS 88 H -0.02 0.21 -0.39 -0.55 8.42 7.68 2uueA1 LYS 88 HA 0.03 0.11 0.27 -0.75 4.32 3.99 2uueA1 LYS 88 HB2 -0.00 -0.11 -0.10 -0.04 1.87 1.61 2uueA1 LYS 88 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 2uueA1 LYS 88 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 2uueA1 LYS 88 HG3 0.02 0.05 -0.30 -0.04 1.46 1.18 2uueA1 LYS 88 HD2 0.06 0.03 -0.01 -0.04 1.69 1.72 2uueA1 LYS 88 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.56 2uueA1 LYS 88 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 2uueA1 LYS 88 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2uueA1 LYS 89 H 0.01 0.08 -0.22 -0.55 8.42 7.73 2uueA1 LYS 89 HA 0.02 0.09 0.44 -0.75 4.32 4.12 2uueA1 LYS 89 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.88 2uueA1 LYS 89 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 2uueA1 LYS 89 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 2uueA1 LYS 89 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 2uueA1 LYS 89 HD2 -0.01 -0.12 -0.01 -0.04 1.69 1.51 2uueA1 LYS 89 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2uueA1 LYS 89 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 2uueA1 LYS 89 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2uueA1 PHE 90 H 0.17 0.42 -0.17 -0.55 8.34 8.20 2uueA1 PHE 90 HA 0.00 0.05 0.43 -0.75 4.62 4.35 2uueA1 PHE 90 HB2 -0.02 -0.00 -0.00 -0.04 3.15 3.08 2uueA1 PHE 90 HB3 0.01 0.05 0.09 -0.04 3.06 3.17 2uueA1 PHE 90 HD2 0.10 -0.02 -0.08 -0.04 7.28 7.23 2uueA1 PHE 90 HE2 0.15 0.09 -0.15 -0.04 7.38 7.42 2uueA1 PHE 90 HZ 0.08 -0.04 -0.07 -0.04 7.32 7.25 2uueA1 MET 91 H 0.07 0.65 -0.22 -0.55 8.47 8.42 2uueA1 MET 91 HA -0.21 0.04 0.34 -0.75 4.52 3.93 2uueA1 MET 91 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 2uueA1 MET 91 HB3 -0.02 0.03 -0.07 -0.04 2.03 1.93 2uueA1 MET 91 HG2 -0.01 0.00 -0.02 -0.04 2.63 2.56 2uueA1 MET 91 HG3 0.07 0.08 0.00 -0.04 2.56 2.67 2uueA1 MET 91 HE3 0.06 -0.03 -0.16 -0.04 2.10 1.93 2uueA1 ASP 92 H 0.00 0.46 -0.18 -0.55 8.40 8.13 2uueA1 ASP 92 HA -0.01 0.02 0.40 -0.75 4.63 4.28 2uueA1 ASP 92 HB2 0.01 0.09 0.21 -0.04 2.71 2.98 2uueA1 ASP 92 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.62 2uueA1 ALA 93 H -0.02 0.43 -0.30 -0.55 8.40 7.97 2uueA1 ALA 93 HA -0.02 0.03 0.48 -0.75 4.34 4.09 2uueA1 ALA 93 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 2uueA1 SER 94 H -0.17 0.35 -0.40 -0.55 8.46 7.70 2uueA1 SER 94 HA -0.12 0.14 0.76 -0.75 4.49 4.52 2uueA1 SER 94 HB2 -0.36 0.01 0.01 -0.04 3.95 3.57 2uueA1 SER 94 HB3 -0.24 -0.07 -0.17 -0.04 3.93 3.41 2uueA1 ALA 95 H -0.06 0.28 -0.42 -0.55 8.40 7.64 2uueA1 ALA 95 HA -0.05 0.03 0.49 -0.75 4.34 4.06 2uueA1 ALA 95 HB3 -0.03 0.01 0.16 -0.04 1.41 1.51 2uueA1 LEU 96 H -0.03 0.18 0.11 -0.55 8.37 8.08 2uueA1 LEU 96 HA -0.02 0.00 0.39 -0.75 4.35 3.96 2uueA1 LEU 96 HB2 -0.02 -0.10 -0.16 -0.04 1.64 1.33 2uueA1 LEU 96 HB3 -0.02 0.75 0.34 -0.04 1.64 2.66 2uueA1 LEU 96 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 2uueA1 LEU 96 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2uueA1 LEU 96 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2uueA1 THR 97 H -0.03 0.41 -0.62 -0.55 8.28 7.50 2uueA1 THR 97 HA -0.01 0.08 0.86 -0.75 4.39 4.57 2uueA1 THR 97 HB -0.00 -0.07 0.08 -0.04 4.32 4.29 2uueA1 THR 97 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.17 2uueA1 GLY 98 H -0.05 0.32 -0.02 -0.55 8.43 8.13 2uueA1 GLY 98 HA2 -0.05 -0.02 0.37 -0.51 4.01 3.79 2uueA1 GLY 98 HA3 -0.03 0.14 0.64 -0.51 4.01 4.24 2uueA1 ILE 99 H -0.08 0.14 0.09 -0.55 8.25 7.85 2uueA1 ILE 99 HA -0.08 0.10 0.69 -0.75 4.18 4.14 2uueA1 ILE 99 HB 0.01 0.04 0.07 -0.04 1.89 1.96 2uueA1 ILE 99 HG12 -0.57 0.02 -0.04 -0.04 1.49 0.86 2uueA1 ILE 99 HG13 -0.24 0.03 0.02 -0.04 1.21 0.98 2uueA1 ILE 99 HG23 0.11 0.00 -0.17 -0.04 0.93 0.84 2uueA1 ILE 99 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 2uueA1 PRO 100 HA 0.01 0.11 0.39 -0.51 4.44 4.44 2uueA1 PRO 100 HB2 0.01 -0.20 -0.04 -0.04 2.28 2.01 2uueA1 PRO 100 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2uueA1 PRO 100 HG2 0.05 0.00 0.07 -0.04 2.03 2.11 2uueA1 PRO 100 HG3 0.03 0.12 0.09 -0.04 2.03 2.22 2uueA1 PRO 100 HD2 0.06 0.00 0.20 -0.04 3.68 3.90 2uueA1 PRO 100 HD3 0.01 0.40 0.27 -0.04 3.65 4.29 2uueA1 LEU 101 H 0.02 0.19 0.17 -0.55 8.37 8.20 2uueA1 LEU 101 HA 0.07 0.10 0.29 -0.75 4.35 4.06 2uueA1 LEU 101 HB2 0.02 0.02 0.18 -0.04 1.64 1.81 2uueA1 LEU 101 HB3 0.03 -0.01 -0.13 -0.04 1.64 1.48 2uueA1 LEU 101 HG 0.05 0.02 0.04 -0.04 1.64 1.72 2uueA1 LEU 101 HD13 0.16 -0.02 -0.01 -0.04 0.93 1.02 2uueA1 LEU 101 HD23 0.04 0.04 0.03 -0.04 0.89 0.96 2uueA1 PRO 102 HA -0.05 0.08 0.46 -0.51 4.44 4.42 2uueA1 PRO 102 HB2 -0.03 0.05 -0.10 -0.04 2.28 2.16 2uueA1 PRO 102 HB3 -0.04 0.06 0.05 -0.04 2.02 2.04 2uueA1 PRO 102 HG2 -0.02 0.07 0.01 -0.04 2.03 2.06 2uueA1 PRO 102 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 2uueA1 PRO 102 HD2 -0.00 0.05 -0.20 -0.04 3.68 3.49 2uueA1 PRO 102 HD3 -0.00 0.08 0.11 -0.04 3.65 3.80 2uueA1 LEU 103 H -0.03 0.34 -0.44 -0.55 8.37 7.69 2uueA1 LEU 103 HA -0.19 0.13 0.44 -0.75 4.35 3.97 2uueA1 LEU 103 HB2 -0.07 -0.03 -0.05 -0.04 1.64 1.45 2uueA1 LEU 103 HB3 -0.06 0.13 -0.02 -0.04 1.64 1.64 2uueA1 LEU 103 HG -0.77 -0.05 -0.19 -0.04 1.64 0.59 2uueA1 LEU 103 HD13 -0.34 -0.02 -0.16 -0.04 0.93 0.36 2uueA1 LEU 103 HD23 0.13 0.00 -0.15 -0.04 0.89 0.83 2uueA1 ILE 104 H 0.01 0.47 -0.14 -0.55 8.25 8.05 2uueA1 ILE 104 HA 0.14 -0.01 0.36 -0.75 4.18 3.91 2uueA1 ILE 104 HB 0.16 0.12 0.10 -0.04 1.89 2.23 2uueA1 ILE 104 HG12 0.13 -0.09 -0.10 -0.04 1.49 1.38 2uueA1 ILE 104 HG13 0.07 0.19 -0.31 -0.04 1.21 1.13 2uueA1 ILE 104 HG23 0.29 -0.02 -0.11 -0.04 0.93 1.04 2uueA1 ILE 104 HD13 0.09 0.02 -0.26 -0.04 0.88 0.70 2uueA1 LYS 105 H 0.06 0.53 -0.30 -0.55 8.42 8.15 2uueA1 LYS 105 HA 0.24 -0.03 0.18 -0.75 4.32 3.96 2uueA1 LYS 105 HB2 -0.11 -0.04 0.04 -0.04 1.87 1.72 2uueA1 LYS 105 HB3 -0.07 0.11 0.11 -0.04 1.79 1.91 2uueA1 LYS 105 HG2 -0.02 0.02 -0.21 -0.04 1.46 1.21 2uueA1 LYS 105 HG3 -0.30 -0.06 -0.05 -0.04 1.46 1.01 2uueA1 LYS 105 HD2 -0.27 -0.01 -0.17 -0.04 1.69 1.20 2uueA1 LYS 105 HD3 -0.62 0.18 -0.02 -0.04 1.68 1.17 2uueA1 LYS 105 HE2 -0.81 -0.05 -0.03 -0.04 2.99 2.07 2uueA1 LYS 105 HE3 -0.30 -0.01 -0.06 -0.04 2.99 2.58 2uueA1 SER 106 H 0.00 0.37 -0.26 -0.55 8.46 8.02 2uueA1 SER 106 HA 0.12 0.03 0.49 -0.75 4.49 4.38 2uueA1 SER 106 HB2 -0.01 0.24 0.26 -0.04 3.95 4.40 2uueA1 SER 106 HB3 -0.10 0.02 0.26 -0.04 3.93 4.07 2uueA1 TYR 107 H 0.06 0.67 -0.01 -0.55 8.29 8.45 2uueA1 TYR 107 HA 0.03 -0.01 0.53 -0.75 4.56 4.36 2uueA1 TYR 107 HB2 0.08 0.16 0.13 -0.04 3.06 3.40 2uueA1 TYR 107 HB3 0.04 -0.11 -0.06 -0.04 2.98 2.82 2uueA1 TYR 107 HD2 0.08 -0.03 -0.12 -0.04 7.15 7.05 2uueA1 TYR 107 HE2 0.10 0.04 -0.26 -0.04 6.85 6.68 2uueA1 LEU 108 H 0.19 0.68 -0.13 -0.55 8.37 8.57 2uueA1 LEU 108 HA 0.04 -0.05 0.31 -0.75 4.35 3.90 2uueA1 LEU 108 HB2 -0.15 0.01 0.04 -0.04 1.64 1.50 2uueA1 LEU 108 HB3 0.20 0.12 0.03 -0.04 1.64 1.95 2uueA1 LEU 108 HG 0.21 -0.01 -0.31 -0.04 1.64 1.49 2uueA1 LEU 108 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 2uueA1 LEU 108 HD23 -0.79 -0.01 -0.10 -0.04 0.89 -0.04 2uueA1 PHE 109 H 0.25 0.48 -0.32 -0.55 8.34 8.20 2uueA1 PHE 109 HA -0.72 -0.00 0.39 -0.75 4.62 3.53 2uueA1 PHE 109 HB2 -0.28 0.11 0.16 -0.04 3.15 3.10 2uueA1 PHE 109 HB3 -0.11 0.15 0.18 -0.04 3.06 3.24 2uueA1 PHE 109 HD2 -0.85 0.00 -0.00 -0.04 7.28 6.39 2uueA1 PHE 109 HE2 -0.14 0.06 0.02 -0.04 7.38 7.28 2uueA1 PHE 109 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 2uueA1 GLN 110 H 0.08 0.61 -0.06 -0.55 8.47 8.56 2uueA1 GLN 110 HA -0.19 0.01 0.60 -0.75 4.36 4.02 2uueA1 GLN 110 HB2 0.06 0.10 0.24 -0.04 2.15 2.51 2uueA1 GLN 110 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2uueA1 GLN 110 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 2uueA1 GLN 110 HG3 0.14 0.21 0.11 -0.04 2.39 2.80 2uueA1 GLN 110 HE21 0.23 0.38 0.10 -0.04 6.97 7.64 2uueA1 GLN 110 HE22 0.19 0.04 -0.19 -0.04 7.69 7.69 2uueA1 LEU 111 H -0.02 0.79 -0.02 -0.55 8.37 8.57 2uueA1 LEU 111 HA -0.08 0.00 0.48 -0.75 4.35 4.01 2uueA1 LEU 111 HB2 -0.04 0.15 0.07 -0.04 1.64 1.78 2uueA1 LEU 111 HB3 -0.07 -0.11 -0.05 -0.04 1.64 1.37 2uueA1 LEU 111 HG -0.05 0.18 0.00 -0.04 1.64 1.73 2uueA1 LEU 111 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.64 2uueA1 LEU 111 HD23 -0.11 -0.03 -0.14 -0.04 0.89 0.57 2uueA1 LEU 112 H -0.13 0.52 -0.40 -0.55 8.37 7.81 2uueA1 LEU 112 HA -0.08 -0.05 0.43 -0.75 4.35 3.90 2uueA1 LEU 112 HB2 -0.22 0.22 0.13 -0.04 1.64 1.73 2uueA1 LEU 112 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 2uueA1 LEU 112 HG -0.01 0.07 -0.00 -0.04 1.64 1.66 2uueA1 LEU 112 HD13 0.12 -0.01 -0.18 -0.04 0.93 0.82 2uueA1 LEU 112 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2uueA1 GLN 113 H -0.25 0.44 -0.20 -0.55 8.47 7.91 2uueA1 GLN 113 HA -0.15 0.03 0.52 -0.75 4.36 4.01 2uueA1 GLN 113 HB2 -0.13 0.12 0.18 -0.04 2.15 2.27 2uueA1 GLN 113 HB3 0.00 -0.06 -0.02 -0.04 2.02 1.90 2uueA1 GLN 113 HG2 -0.32 -0.05 0.03 -0.04 2.40 2.01 2uueA1 GLN 113 HG3 -0.65 0.31 0.14 -0.04 2.39 2.14 2uueA1 GLN 113 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.79 2uueA1 GLN 113 HE22 -0.07 -0.05 -0.00 -0.04 7.69 7.53 2uueA1 GLY 114 H -0.13 0.63 -0.05 -0.55 8.43 8.33 2uueA1 GLY 114 HA2 -0.38 -0.04 0.40 -0.51 4.01 3.48 2uueA1 GLY 114 HA3 -0.10 0.16 0.28 -0.51 4.01 3.84 2uueA1 LEU 115 H -0.13 0.49 -0.33 -0.55 8.37 7.85 2uueA1 LEU 115 HA -0.19 -0.01 0.19 -0.75 4.35 3.58 2uueA1 LEU 115 HB2 -0.12 0.34 0.21 -0.04 1.64 2.02 2uueA1 LEU 115 HB3 -0.18 -0.05 -0.06 -0.04 1.64 1.32 2uueA1 LEU 115 HG -0.12 0.06 -0.01 -0.04 1.64 1.53 2uueA1 LEU 115 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.75 2uueA1 LEU 115 HD23 -0.31 -0.03 0.03 -0.04 0.89 0.54 2uueA1 ALA 116 H -0.10 0.63 -0.16 -0.55 8.40 8.22 2uueA1 ALA 116 HA 0.02 -0.11 0.52 -0.75 4.34 4.02 2uueA1 ALA 116 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 2uueA1 PHE 117 H -0.02 0.59 -0.24 -0.55 8.34 8.12 2uueA1 PHE 117 HA 0.04 0.01 0.50 -0.75 4.62 4.42 2uueA1 PHE 117 HB2 -0.53 0.09 0.12 -0.04 3.15 2.79 2uueA1 PHE 117 HB3 -0.36 0.12 0.09 -0.04 3.06 2.86 2uueA1 PHE 117 HD2 -0.06 -0.01 -0.13 -0.04 7.28 7.04 2uueA1 PHE 117 HE2 -0.14 -0.05 -0.01 -0.04 7.38 7.15 2uueA1 PHE 117 HZ -0.16 0.03 0.06 -0.04 7.32 7.20 2uueA1 CYS 118 H 0.05 0.47 -0.10 -0.55 8.50 8.37 2uueA1 CYS 118 HA 0.14 0.04 0.34 -0.75 4.58 4.35 2uueA1 CYS 118 HB2 -0.07 0.07 0.18 -0.04 2.97 3.11 2uueA1 CYS 118 HB3 0.23 0.14 -0.07 -0.04 2.97 3.23 2uueA1 HIS 119 H 0.03 0.60 -0.10 -0.55 8.41 8.40 2uueA1 HIS 119 HA 0.31 0.03 0.37 -0.75 4.63 4.58 2uueA1 HIS 119 HB2 0.10 0.05 0.22 -0.04 3.26 3.59 2uueA1 HIS 119 HB3 0.18 -0.09 0.10 -0.04 3.20 3.34 2uueA1 HIS 119 HD2 0.24 0.48 0.06 -0.04 6.97 7.70 2uueA1 HIS 119 HE1 0.04 -0.01 0.09 -0.04 7.75 7.84 2uueA1 SER 120 H 0.09 0.57 -0.15 -0.55 8.46 8.43 2uueA1 SER 120 HA -0.02 0.03 0.65 -0.75 4.49 4.40 2uueA1 SER 120 HB2 -0.10 -0.06 0.14 -0.04 3.95 3.89 2uueA1 SER 120 HB3 0.01 -0.04 0.13 -0.04 3.93 3.98 2uueA1 HIS 121 H 0.08 0.43 -0.35 -0.55 8.41 8.02 2uueA1 HIS 121 HA -0.16 0.16 0.81 -0.75 4.63 4.68 2uueA1 HIS 121 HB2 -0.14 0.04 0.13 -0.04 3.26 3.26 2uueA1 HIS 121 HB3 -0.12 -0.06 0.18 -0.04 3.20 3.16 2uueA1 HIS 121 HD2 -0.12 -0.01 0.04 -0.04 6.97 6.84 2uueA1 HIS 121 HE1 -0.89 -0.07 -0.03 -0.04 7.75 6.72 2uueA1 ARG 122 H -0.20 0.32 -0.35 -0.55 8.46 7.68 2uueA1 ARG 122 HA -1.15 0.08 0.27 -0.75 4.34 2.79 2uueA1 ARG 122 HB2 -0.77 -0.34 0.14 -0.04 1.90 0.88 2uueA1 ARG 122 HB3 -0.61 0.07 -0.03 -0.04 1.80 1.19 2uueA1 ARG 122 HG2 -0.21 -0.03 -0.07 -0.04 1.67 1.32 2uueA1 ARG 122 HG3 -0.20 0.15 -0.59 -0.04 1.67 1.00 2uueA1 ARG 122 HD2 -0.13 0.15 0.09 -0.04 3.22 3.28 2uueA1 ARG 122 HD3 -0.16 -0.34 0.11 -0.04 3.22 2.79 2uueA1 VAL 123 H 0.12 0.58 -0.24 -0.55 8.24 8.15 2uueA1 VAL 123 HA 0.18 0.28 0.97 -0.75 4.13 4.81 2uueA1 VAL 123 HB 0.22 -0.02 -0.00 -0.04 2.12 2.27 2uueA1 VAL 123 HG13 0.29 -0.04 -0.30 -0.04 0.97 0.89 2uueA1 VAL 123 HG23 0.08 0.07 -0.18 -0.04 0.95 0.88 2uueA1 LEU 124 H 0.33 0.68 0.22 -0.55 8.37 9.06 2uueA1 LEU 124 HA 0.31 0.07 0.77 -0.75 4.35 4.74 2uueA1 LEU 124 HB2 0.06 0.07 0.06 -0.04 1.64 1.79 2uueA1 LEU 124 HB3 -0.02 -0.09 -0.13 -0.04 1.64 1.36 2uueA1 LEU 124 HG -0.03 0.06 -0.19 -0.04 1.64 1.45 2uueA1 LEU 124 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 2uueA1 LEU 124 HD23 -0.29 -0.02 -0.22 -0.04 0.89 0.31 2uueA1 HIS 125 H 0.21 0.07 0.08 -0.55 8.41 8.23 2uueA1 HIS 125 HA -0.19 0.15 0.38 -0.75 4.63 4.22 2uueA1 HIS 125 HB2 -0.22 0.09 -0.00 -0.04 3.26 3.09 2uueA1 HIS 125 HB3 -0.12 -0.11 0.09 -0.04 3.20 3.02 2uueA1 HIS 125 HD2 -1.63 -0.00 -0.15 -0.04 6.97 5.14 2uueA1 HIS 125 HE1 -0.20 0.27 -0.22 -0.04 7.75 7.56 2uueA1 ARG 126 H 0.09 0.00 0.01 -0.55 8.46 8.01 2uueA1 ARG 126 HA -0.05 -0.04 0.26 -0.75 4.34 3.76 2uueA1 ARG 126 HB2 -0.20 0.46 -0.24 -0.04 1.90 1.88 2uueA1 ARG 126 HB3 -0.28 -0.01 -0.00 -0.04 1.80 1.47 2uueA1 ARG 126 HG2 -0.42 -0.12 -0.12 -0.04 1.67 0.97 2uueA1 ARG 126 HG3 -0.22 -0.02 -0.51 -0.04 1.67 0.88 2uueA1 ARG 126 HD2 -1.34 -0.07 -0.07 -0.04 3.22 1.70 2uueA1 ARG 126 HD3 -0.71 -0.05 -0.11 -0.04 3.22 2.31 2uueA1 ASP 127 H 0.47 0.03 -0.70 -0.55 8.40 7.65 2uueA1 ASP 127 HA 0.06 0.32 0.83 -0.75 4.63 5.09 2uueA1 ASP 127 HB2 -0.07 0.05 -0.21 -0.04 2.71 2.44 2uueA1 ASP 127 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71 2uueA1 LEU 128 H 0.04 0.10 -0.13 -0.55 8.37 7.84 2uueA1 LEU 128 HA -0.30 0.11 0.54 -0.75 4.35 3.94 2uueA1 LEU 128 HB2 -0.07 0.01 0.07 -0.04 1.64 1.61 2uueA1 LEU 128 HB3 -0.20 0.05 -0.11 -0.04 1.64 1.33 2uueA1 LEU 128 HG -0.27 -0.19 -0.01 -0.04 1.64 1.12 2uueA1 LEU 128 HD13 -0.10 0.03 0.03 -0.04 0.93 0.85 2uueA1 LEU 128 HD23 -0.73 0.04 -0.04 -0.04 0.89 0.11 2uueA1 LYS 129 H -0.19 0.34 0.24 -0.55 8.42 8.26 2uueA1 LYS 129 HA -0.72 0.19 0.37 -0.75 4.32 3.40 2uueA1 LYS 129 HB2 -0.28 -0.04 0.08 -0.04 1.87 1.59 2uueA1 LYS 129 HB3 -0.28 0.14 -0.08 -0.04 1.79 1.53 2uueA1 LYS 129 HG2 -0.08 0.21 -0.19 -0.04 1.46 1.36 2uueA1 LYS 129 HG3 -0.10 -0.27 -0.14 -0.04 1.46 0.91 2uueA1 LYS 129 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2uueA1 LYS 129 HD3 0.03 0.04 -0.15 -0.04 1.68 1.56 2uueA1 LYS 129 HE2 -0.00 0.10 -0.11 -0.04 2.99 2.94 2uueA1 LYS 129 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.81 2uueA1 PRO 130 HA -0.11 0.14 0.27 -0.51 4.44 4.23 2uueA1 PRO 130 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.15 2uueA1 PRO 130 HB3 -0.01 0.09 -0.12 -0.04 2.02 1.94 2uueA1 PRO 130 HG2 0.08 0.11 -0.01 -0.04 2.03 2.16 2uueA1 PRO 130 HG3 -0.05 0.11 -0.01 -0.04 2.03 2.03 2uueA1 PRO 130 HD2 -0.14 0.09 0.13 -0.04 3.68 3.72 2uueA1 PRO 130 HD3 -0.73 0.20 0.14 -0.04 3.65 3.22 2uueA1 GLN 131 H -0.08 0.16 -0.28 -0.55 8.47 7.72 2uueA1 GLN 131 HA -0.06 -0.04 0.49 -0.75 4.36 4.00 2uueA1 GLN 131 HB2 -0.05 0.08 -0.06 -0.04 2.15 2.08 2uueA1 GLN 131 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2uueA1 GLN 131 HG2 -0.03 -0.07 0.02 -0.04 2.40 2.28 2uueA1 GLN 131 HG3 -0.06 -0.03 -0.02 -0.04 2.39 2.24 2uueA1 GLN 131 HE21 -0.06 0.05 -0.02 -0.04 6.97 6.90 2uueA1 GLN 131 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.58 2uueA1 ASN 132 H -0.10 0.37 -0.34 -0.55 8.53 7.91 2uueA1 ASN 132 HA -0.06 0.10 0.59 -0.75 4.76 4.64 2uueA1 ASN 132 HB2 -0.10 -0.04 0.14 -0.04 2.88 2.84 2uueA1 ASN 132 HB3 -0.01 0.15 0.16 -0.04 2.79 3.05 2uueA1 ASN 132 HD21 0.02 -0.12 0.05 -0.04 7.03 6.94 2uueA1 ASN 132 HD22 0.14 0.33 0.18 -0.04 7.74 8.36 2uueA1 LEU 133 H -0.11 0.32 -0.41 -0.55 8.37 7.62 2uueA1 LEU 133 HA -0.12 0.29 0.96 -0.75 4.35 4.72 2uueA1 LEU 133 HB2 -0.12 -0.06 0.20 -0.04 1.64 1.62 2uueA1 LEU 133 HB3 -0.16 0.05 0.01 -0.04 1.64 1.50 2uueA1 LEU 133 HG -0.16 0.15 -0.19 -0.04 1.64 1.41 2uueA1 LEU 133 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.60 2uueA1 LEU 133 HD23 -0.18 0.05 -0.11 -0.04 0.89 0.61 2uueA1 LEU 134 H -0.13 0.63 0.23 -0.55 8.37 8.56 2uueA1 LEU 134 HA -0.17 0.17 0.77 -0.75 4.35 4.37 2uueA1 LEU 134 HB2 -0.12 -0.01 -0.03 -0.04 1.64 1.45 2uueA1 LEU 134 HB3 -0.17 0.01 -0.15 -0.04 1.64 1.29 2uueA1 LEU 134 HG -0.11 -0.01 -0.31 -0.04 1.64 1.18 2uueA1 LEU 134 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.61 2uueA1 LEU 134 HD23 -0.15 0.02 -0.29 -0.04 0.89 0.44 2uueA1 ILE 135 H -0.24 0.84 0.35 -0.55 8.25 8.65 2uueA1 ILE 135 HA -0.18 0.28 1.05 -0.75 4.18 4.58 2uueA1 ILE 135 HB -0.17 0.16 0.07 -0.04 1.89 1.91 2uueA1 ILE 135 HG12 -0.30 0.12 -0.09 -0.04 1.49 1.18 2uueA1 ILE 135 HG13 -0.28 -0.10 -0.25 -0.04 1.21 0.54 2uueA1 ILE 135 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.22 2uueA1 ILE 135 HD13 -0.51 -0.00 -0.17 -0.04 0.88 0.15 2uueA1 ASN 136 H -0.04 0.38 0.19 -0.55 8.53 8.52 2uueA1 ASN 136 HA 0.20 0.11 1.00 -0.75 4.76 5.31 2uueA1 ASN 136 HB2 0.03 -0.04 0.23 -0.04 2.88 3.05 2uueA1 ASN 136 HB3 -0.01 0.10 0.04 -0.04 2.79 2.88 2uueA1 ASN 136 HD21 0.00 0.06 -0.03 -0.04 7.03 7.02 2uueA1 ASN 136 HD22 0.00 0.10 -0.01 -0.04 7.74 7.79 2uueA1 THR 137 H -0.00 0.17 0.18 -0.55 8.28 8.07 2uueA1 THR 137 HA 0.00 0.19 0.43 -0.75 4.39 4.27 2uueA1 THR 137 HB -0.05 0.08 0.15 -0.04 4.32 4.46 2uueA1 THR 137 HG23 -0.34 -0.00 0.02 -0.04 1.22 0.86 2uueA1 GLU 138 H 0.01 -0.03 -0.25 -0.55 8.60 7.79 2uueA1 GLU 138 HA 0.01 0.24 0.72 -0.75 4.29 4.51 2uueA1 GLU 138 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 2uueA1 GLU 138 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 2uueA1 GLU 138 HG2 0.00 0.08 -0.04 -0.04 2.34 2.33 2uueA1 GLU 138 HG3 0.00 -0.15 -0.04 -0.04 2.34 2.11 2uueA1 GLY 139 H 0.04 0.18 -0.25 -0.55 8.43 7.85 2uueA1 GLY 139 HA2 0.10 0.03 0.29 -0.51 4.01 3.92 2uueA1 GLY 139 HA3 0.05 0.31 0.53 -0.51 4.01 4.39 2uueA1 ALA 140 H 0.04 -0.13 -0.11 -0.55 8.40 7.66 2uueA1 ALA 140 HA 0.08 0.22 0.71 -0.75 4.34 4.59 2uueA1 ALA 140 HB3 0.00 0.01 0.01 -0.04 1.41 1.38 2uueA1 ILE 141 H -0.01 0.30 0.18 -0.55 8.25 8.17 2uueA1 ILE 141 HA -0.21 0.26 0.63 -0.75 4.18 4.10 2uueA1 ILE 141 HB -0.79 0.03 -0.06 -0.04 1.89 1.03 2uueA1 ILE 141 HG12 -0.21 -0.03 -0.22 -0.04 1.49 0.99 2uueA1 ILE 141 HG13 -0.28 0.06 -0.13 -0.04 1.21 0.82 2uueA1 ILE 141 HG23 -0.05 0.00 0.02 -0.04 0.93 0.85 2uueA1 ILE 141 HD13 -0.52 -0.02 -0.14 -0.04 0.88 0.16 2uueA1 LYS 142 H -0.13 0.56 0.25 -0.55 8.42 8.54 2uueA1 LYS 142 HA -0.04 0.27 0.77 -0.75 4.32 4.57 2uueA1 LYS 142 HB2 -0.04 -0.08 -0.17 -0.04 1.87 1.53 2uueA1 LYS 142 HB3 -0.01 -0.04 -0.42 -0.04 1.79 1.27 2uueA1 LYS 142 HG2 -0.04 0.14 -0.47 -0.04 1.46 1.04 2uueA1 LYS 142 HG3 -0.06 -0.06 -0.33 -0.04 1.46 0.98 2uueA1 LYS 142 HD2 -0.02 -0.12 -0.26 -0.04 1.69 1.24 2uueA1 LYS 142 HD3 -0.02 0.11 -0.34 -0.04 1.68 1.39 2uueA1 LYS 142 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.86 2uueA1 LYS 142 HE3 -0.03 -0.12 -0.14 -0.04 2.99 2.66 2uueA1 LEU 143 H 0.01 0.64 0.29 -0.55 8.37 8.77 2uueA1 LEU 143 HA -0.06 0.09 0.79 -0.75 4.35 4.42 2uueA1 LEU 143 HB2 0.29 -0.03 0.17 -0.04 1.64 2.03 2uueA1 LEU 143 HB3 0.02 0.02 0.04 -0.04 1.64 1.68 2uueA1 LEU 143 HG -0.03 0.12 0.17 -0.04 1.64 1.86 2uueA1 LEU 143 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2uueA1 LEU 143 HD23 -0.20 -0.01 0.01 -0.04 0.89 0.66 2uueA1 ALA 144 H 0.02 0.58 0.36 -0.55 8.40 8.81 2uueA1 ALA 144 HA 0.25 0.13 0.75 -0.75 4.34 4.72 2uueA1 ALA 144 HB3 -0.05 -0.01 -0.08 -0.04 1.41 1.23 2uueA1 ASP 145 H 0.03 0.12 0.08 -0.55 8.40 8.08 2uueA1 ASP 145 HA 0.03 -0.04 0.39 -0.75 4.63 4.26 2uueA1 ASP 145 HB2 -0.03 0.01 -0.07 -0.04 2.71 2.59 2uueA1 ASP 145 HB3 0.00 0.16 0.15 -0.04 2.70 2.98 2uueA1 PHE 146 H 0.29 0.14 0.00 -0.55 8.34 8.22 2uueA1 PHE 146 HA -0.30 0.22 0.53 -0.75 4.62 4.32 2uueA1 PHE 146 HB2 0.02 0.00 0.06 -0.04 3.15 3.19 2uueA1 PHE 146 HB3 -0.03 0.06 0.13 -0.04 3.06 3.18 2uueA1 PHE 146 HD2 0.03 -0.10 -0.30 -0.04 7.28 6.87 2uueA1 PHE 146 HE2 0.10 0.03 -0.36 -0.04 7.38 7.11 2uueA1 PHE 146 HZ 0.10 -0.00 -0.12 -0.04 7.32 7.25 2uueA1 GLY 147 H -0.01 0.12 -0.46 -0.55 8.43 7.54 2uueA1 GLY 147 HA2 0.06 0.23 0.40 -0.51 4.01 4.20 2uueA1 GLY 147 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 2uueA1 LEU 148 H -0.13 0.08 -0.23 -0.55 8.37 7.54 2uueA1 LEU 148 HA -0.02 0.18 0.82 -0.75 4.35 4.58 2uueA1 LEU 148 HB2 -0.14 0.01 0.01 -0.04 1.64 1.48 2uueA1 LEU 148 HB3 -0.11 0.02 0.06 -0.04 1.64 1.57 2uueA1 LEU 148 HG -0.03 -0.14 -0.17 -0.04 1.64 1.27 2uueA1 LEU 148 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2uueA1 LEU 148 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 2uueA1 ALA 149 H -0.07 0.19 -0.41 -0.55 8.40 7.57 2uueA1 ALA 149 HA -0.11 0.19 0.34 -0.75 4.34 4.00 2uueA1 ALA 149 HB3 0.02 -0.01 0.02 -0.04 1.41 1.39 2uueA1 ARG 150 H 0.05 0.49 0.28 -0.55 8.46 8.74 2uueA1 ARG 150 HA 0.07 0.16 0.94 -0.75 4.34 4.75 2uueA1 ARG 150 HB2 0.04 -0.12 0.01 -0.04 1.90 1.79 2uueA1 ARG 150 HB3 0.10 0.11 -0.01 -0.04 1.80 1.95 2uueA1 ARG 150 HG2 -0.01 0.16 -0.39 -0.04 1.67 1.39 2uueA1 ARG 150 HG3 0.05 -0.06 -0.09 -0.04 1.67 1.52 2uueA1 ARG 150 HD2 0.06 0.20 -0.03 -0.04 3.22 3.42 2uueA1 ARG 150 HD3 0.11 -0.05 -0.09 -0.04 3.22 3.15 2uueA1 ALA 151 H 0.07 0.12 0.17 -0.55 8.40 8.22 2uueA1 ALA 151 HA 0.04 0.40 1.00 -0.75 4.34 5.02 2uueA1 ALA 151 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 2uueA1 PHE 152 H -0.21 0.69 0.25 -0.55 8.34 8.52 2uueA1 PHE 152 HA 0.03 0.39 0.94 -0.75 4.62 5.23 2uueA1 PHE 152 HB2 0.02 -0.05 0.05 -0.04 3.15 3.13 2uueA1 PHE 152 HB3 0.03 -0.04 -0.21 -0.04 3.06 2.81 2uueA1 PHE 152 HD2 0.01 0.01 -0.20 -0.04 7.28 7.07 2uueA1 PHE 152 HE2 0.02 0.06 -0.26 -0.04 7.38 7.15 2uueA1 PHE 152 HZ -0.02 0.12 0.05 -0.04 7.32 7.43 2uueA1 GLY 153 H -0.09 0.12 -0.07 -0.55 8.43 7.84 2uueA1 GLY 153 HA2 -0.08 0.04 0.49 -0.51 4.01 3.95 2uueA1 GLY 153 HA3 -0.05 -0.00 0.27 -0.51 4.01 3.72 2uueA1 VAL 154 H 0.06 0.15 -0.42 -0.55 8.24 7.48 2uueA1 VAL 154 HA 0.03 0.14 0.51 -0.75 4.13 4.05 2uueA1 VAL 154 HB 0.04 -0.09 -0.03 -0.04 2.12 2.00 2uueA1 VAL 154 HG13 0.06 0.00 -0.09 -0.04 0.97 0.91 2uueA1 VAL 154 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 2uueA1 PRO 155 HA 0.04 0.03 0.39 -0.51 4.44 4.39 2uueA1 PRO 155 HB2 -0.65 -0.01 -0.01 -0.04 2.28 1.57 2uueA1 PRO 155 HB3 -0.46 0.02 0.08 -0.04 2.02 1.61 2uueA1 PRO 155 HG2 -0.35 0.01 0.06 -0.04 2.03 1.72 2uueA1 PRO 155 HG3 -0.15 0.05 0.06 -0.04 2.03 1.95 2uueA1 PRO 155 HD2 -0.07 0.07 0.16 -0.04 3.68 3.80 2uueA1 PRO 155 HD3 -0.04 0.16 0.15 -0.04 3.65 3.88 2uueA1 VAL 156 H 0.16 0.09 0.18 -0.55 8.24 8.12 2uueA1 VAL 156 HA 0.23 0.16 0.70 -0.75 4.13 4.46 2uueA1 VAL 156 HB 0.23 -0.15 0.11 -0.04 2.12 2.26 2uueA1 VAL 156 HG13 0.22 0.02 -0.18 -0.04 0.97 0.99 2uueA1 VAL 156 HG23 0.18 0.02 -0.08 -0.04 0.95 1.03 2uueA1 ARG 157 H 0.25 0.15 0.19 -0.55 8.46 8.50 2uueA1 ARG 157 HA 0.10 0.17 0.53 -0.75 4.34 4.39 2uueA1 ARG 157 HB2 0.11 -0.06 0.12 -0.04 1.90 2.03 2uueA1 ARG 157 HB3 -0.01 0.09 0.09 -0.04 1.80 1.93 2uueA1 ARG 157 HG2 0.08 0.01 -0.02 -0.04 1.67 1.70 2uueA1 ARG 157 HG3 0.27 0.04 0.03 -0.04 1.67 1.97 2uueA1 ARG 157 HD2 0.12 -0.01 0.01 -0.04 3.22 3.31 2uueA1 ARG 157 HD3 0.08 -0.03 0.04 -0.04 3.22 3.28 2uueA1 THR 158 H -0.06 0.66 0.27 -0.55 8.28 8.60 2uueA1 THR 158 HA 0.24 0.02 0.26 -0.75 4.39 4.16 2uueA1 THR 158 HB -0.21 -0.07 -0.23 -0.04 4.32 3.77 2uueA1 THR 158 HG23 -0.85 -0.05 -0.44 -0.04 1.22 -0.16 2uueA1 TYR 159 H 0.23 0.13 -0.01 -0.55 8.29 8.09 2uueA1 TYR 159 HA -0.02 0.09 0.13 -0.75 4.56 4.00 2uueA1 TYR 159 HB2 0.07 -0.08 -0.02 -0.04 3.06 2.98 2uueA1 TYR 159 HB3 0.03 0.08 -0.10 -0.04 2.98 2.95 2uueA1 TYR 159 HD2 0.11 -0.14 -0.05 -0.04 7.15 7.03 2uueA1 TYR 159 HE2 0.09 0.09 0.01 -0.04 6.85 7.00 2uueA1 THR 160 H -0.08 0.22 0.17 -0.55 8.28 8.04 2uueA1 THR 160 HA -0.12 0.09 0.39 -0.75 4.39 3.99 2uueA1 THR 160 HB -0.85 0.01 -0.07 -0.04 4.32 3.36 2uueA1 THR 160 HG23 -0.15 0.02 0.06 -0.04 1.22 1.11 2uueA1 HIS 161 H -0.21 0.04 -0.40 -0.55 8.41 7.29 2uueA1 HIS 161 HA 0.04 0.15 0.90 -0.75 4.63 4.96 2uueA1 HIS 161 HB2 0.05 -0.03 0.09 -0.04 3.26 3.33 2uueA1 HIS 161 HB3 0.03 0.02 0.01 -0.04 3.20 3.22 2uueA1 HIS 161 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 2uueA1 HIS 161 HE1 0.00 0.03 -0.07 -0.04 7.75 7.67 2uueA1 GLU 162 H 0.10 0.19 0.06 -0.55 8.60 8.41 2uueA1 GLU 162 HA 0.14 0.03 0.47 -0.75 4.29 4.17 2uueA1 GLU 162 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 2uueA1 GLU 162 HB3 0.05 -0.05 0.11 -0.04 1.99 2.06 2uueA1 GLU 162 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 2uueA1 GLU 162 HG3 0.04 -0.10 -0.07 -0.04 2.34 2.16 2uueA1 VAL 163 H 0.14 0.19 0.16 -0.55 8.24 8.18 2uueA1 VAL 163 HA 0.06 0.16 0.86 -0.75 4.13 4.45 2uueA1 VAL 163 HB 0.14 0.08 0.11 -0.04 2.12 2.41 2uueA1 VAL 163 HG13 0.08 -0.01 0.14 -0.04 0.97 1.15 2uueA1 VAL 163 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 2uueA1 VAL 164 H 0.04 0.18 -0.31 -0.55 8.24 7.60 2uueA1 VAL 164 HA 0.01 0.22 0.58 -0.75 4.13 4.19 2uueA1 VAL 164 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 2uueA1 VAL 164 HG13 -0.04 0.01 0.07 -0.04 0.97 0.97 2uueA1 VAL 164 HG23 -0.08 -0.03 -0.18 -0.04 0.95 0.61 2uueA1 THR 165 H 0.03 0.03 -0.07 -0.55 8.28 7.72 2uueA1 THR 165 HA 0.01 0.00 0.33 -0.75 4.39 3.98 2uueA1 THR 165 HB 0.08 0.13 -0.18 -0.04 4.32 4.31 2uueA1 THR 165 HG23 0.26 -0.01 -0.29 -0.04 1.22 1.14 2uueA1 LEU 166 H 0.02 0.04 0.14 -0.55 8.37 8.03 2uueA1 LEU 166 HA 0.10 0.19 0.39 -0.75 4.35 4.27 2uueA1 LEU 166 HB2 0.06 -0.03 0.01 -0.04 1.64 1.64 2uueA1 LEU 166 HB3 0.31 0.08 0.07 -0.04 1.64 2.06 2uueA1 LEU 166 HG 0.14 0.03 -0.16 -0.04 1.64 1.61 2uueA1 LEU 166 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.80 2uueA1 LEU 166 HD23 0.12 0.07 -0.37 -0.04 0.89 0.68 2uueA1 TRP 167 H 0.20 -0.02 0.14 -0.55 7.97 7.74 2uueA1 TRP 167 HA -0.09 0.23 0.26 -0.75 4.62 4.27 2uueA1 TRP 167 HB2 -0.44 -0.07 0.06 -0.04 3.23 2.74 2uueA1 TRP 167 HB3 -0.64 0.02 -0.03 -0.04 3.23 2.54 2uueA1 TRP 167 HD1 -0.05 -0.10 0.03 -0.04 7.22 7.06 2uueA1 TRP 167 HE1 -0.03 0.35 -0.20 -0.04 10.20 10.28 2uueA1 TRP 167 HE3 -0.11 -0.03 -0.04 -0.04 7.59 7.37 2uueA1 TRP 167 HZ2 -0.02 0.06 -0.08 -0.04 7.44 7.36 2uueA1 TRP 167 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 2uueA1 TRP 167 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 2uueA1 TYR 168 H 0.25 0.00 -0.55 -0.55 8.29 7.44 2uueA1 TYR 168 HA 0.36 0.19 0.73 -0.75 4.56 5.08 2uueA1 TYR 168 HB2 0.17 0.03 -0.05 -0.04 3.06 3.17 2uueA1 TYR 168 HB3 0.19 0.00 0.17 -0.04 2.98 3.31 2uueA1 TYR 168 HD2 0.13 0.02 -0.05 -0.04 7.15 7.22 2uueA1 TYR 168 HE2 0.11 -0.00 -0.12 -0.04 6.85 6.79 2uueA1 ARG 169 H 0.23 0.45 -0.26 -0.55 8.46 8.32 2uueA1 ARG 169 HA 0.15 0.06 0.63 -0.75 4.34 4.43 2uueA1 ARG 169 HB2 0.10 0.13 0.13 -0.04 1.90 2.22 2uueA1 ARG 169 HB3 0.04 0.03 0.06 -0.04 1.80 1.89 2uueA1 ARG 169 HG2 -0.04 0.03 -0.07 -0.04 1.67 1.55 2uueA1 ARG 169 HG3 0.06 -0.02 0.04 -0.04 1.67 1.71 2uueA1 ARG 169 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2uueA1 ARG 169 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.04 2uueA1 ALA 170 H -0.09 0.06 0.19 -0.55 8.40 8.01 2uueA1 ALA 170 HA -1.81 0.25 0.31 -0.75 4.34 2.34 2uueA1 ALA 170 HB3 -0.27 0.00 0.13 -0.04 1.41 1.23 2uueA1 PRO 171 HA -0.14 0.07 0.40 -0.51 4.44 4.26 2uueA1 PRO 171 HB2 0.37 0.05 -0.03 -0.04 2.28 2.62 2uueA1 PRO 171 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 2uueA1 PRO 171 HG2 -0.42 0.05 0.10 -0.04 2.03 1.72 2uueA1 PRO 171 HG3 -0.43 0.14 0.04 -0.04 2.03 1.73 2uueA1 PRO 171 HD2 -1.74 0.09 0.20 -0.04 3.68 2.19 2uueA1 PRO 171 HD3 -2.35 0.24 0.15 -0.04 3.65 1.65 2uueA1 GLU 172 H -0.12 0.18 -0.14 -0.55 8.60 7.97 2uueA1 GLU 172 HA 0.48 0.14 0.49 -0.75 4.29 4.65 2uueA1 GLU 172 HB2 0.24 0.00 0.06 -0.04 2.09 2.36 2uueA1 GLU 172 HB3 0.23 0.11 0.10 -0.04 1.99 2.39 2uueA1 GLU 172 HG2 -0.02 -0.02 -0.11 -0.04 2.34 2.15 2uueA1 GLU 172 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 2uueA1 ILE 173 H -0.08 0.21 -0.37 -0.55 8.25 7.46 2uueA1 ILE 173 HA -0.09 0.12 0.50 -0.75 4.18 3.95 2uueA1 ILE 173 HB -0.08 0.12 0.10 -0.04 1.89 1.99 2uueA1 ILE 173 HG12 -0.36 0.04 -0.05 -0.04 1.49 1.09 2uueA1 ILE 173 HG13 -0.14 -0.06 -0.11 -0.04 1.21 0.86 2uueA1 ILE 173 HG23 -0.10 0.02 -0.15 -0.04 0.93 0.66 2uueA1 ILE 173 HD13 0.03 -0.02 0.07 -0.04 0.88 0.92 2uueA1 LEU 174 H -0.07 0.43 0.00 -0.55 8.37 8.19 2uueA1 LEU 174 HA -0.03 0.02 0.52 -0.75 4.35 4.11 2uueA1 LEU 174 HB2 -0.06 0.07 0.09 -0.04 1.64 1.69 2uueA1 LEU 174 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.56 2uueA1 LEU 174 HG -0.08 0.01 -0.08 -0.04 1.64 1.45 2uueA1 LEU 174 HD13 -0.15 -0.00 -0.20 -0.04 0.93 0.54 2uueA1 LEU 174 HD23 -0.05 0.01 0.06 -0.04 0.89 0.87 2uueA1 LEU 175 H 0.05 0.15 -0.77 -0.55 8.37 7.25 2uueA1 LEU 175 HA 0.09 0.16 0.46 -0.75 4.35 4.31 2uueA1 LEU 175 HB2 0.13 0.10 0.03 -0.04 1.64 1.86 2uueA1 LEU 175 HB3 0.05 -0.08 -0.00 -0.04 1.64 1.56 2uueA1 LEU 175 HG 0.17 -0.04 -0.19 -0.04 1.64 1.55 2uueA1 LEU 175 HD13 0.18 0.00 -0.11 -0.04 0.93 0.96 2uueA1 LEU 175 HD23 0.42 0.02 -0.15 -0.04 0.89 1.13 2uueA1 GLY 176 H 0.00 0.21 -0.14 -0.55 8.43 7.95 2uueA1 GLY 176 HA2 -0.03 0.09 0.17 -0.51 4.01 3.73 2uueA1 GLY 176 HA3 -0.01 0.03 0.20 -0.51 4.01 3.72 2uueA1 CYS 177 H -0.01 0.31 0.17 -0.55 8.50 8.42 2uueA1 CYS 177 HA -0.01 0.02 0.45 -0.75 4.58 4.28 2uueA1 CYS 177 HB2 0.07 0.07 0.10 -0.04 2.97 3.16 2uueA1 CYS 177 HB3 -0.04 -0.05 -0.12 -0.04 2.97 2.72 2uueA1 LYS 178 H -0.06 0.04 0.20 -0.55 8.42 8.05 2uueA1 LYS 178 HA -0.20 0.19 0.44 -0.75 4.32 4.00 2uueA1 LYS 178 HB2 -0.19 0.06 0.10 -0.04 1.87 1.81 2uueA1 LYS 178 HB3 -0.18 -0.05 0.17 -0.04 1.79 1.68 2uueA1 LYS 178 HG2 -1.76 -0.00 -0.29 -0.04 1.46 -0.63 2uueA1 LYS 178 HG3 -0.53 -0.00 0.04 -0.04 1.46 0.93 2uueA1 LYS 178 HD2 -0.15 0.02 0.02 -0.04 1.69 1.54 2uueA1 LYS 178 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 2uueA1 LYS 178 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2uueA1 LYS 178 HE3 -0.27 -0.01 -0.03 -0.04 2.99 2.64 2uueA1 TYR 179 H 0.01 0.03 0.04 -0.55 8.29 7.82 2uueA1 TYR 179 HA 0.01 0.29 1.00 -0.75 4.56 5.11 2uueA1 TYR 179 HB2 0.01 -0.08 -0.01 -0.04 3.06 2.93 2uueA1 TYR 179 HB3 0.04 0.11 0.05 -0.04 2.98 3.14 2uueA1 TYR 179 HD2 0.04 0.00 -0.36 -0.04 7.15 6.80 2uueA1 TYR 179 HE2 0.03 0.02 -0.09 -0.04 6.85 6.77 2uueA1 TYR 180 H 0.32 0.66 0.23 -0.55 8.29 8.95 2uueA1 TYR 180 HA 0.02 0.07 0.76 -0.75 4.56 4.65 2uueA1 TYR 180 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 2uueA1 TYR 180 HB3 -0.04 -0.04 0.04 -0.04 2.98 2.89 2uueA1 TYR 180 HD2 0.02 0.02 -0.14 -0.04 7.15 7.00 2uueA1 TYR 180 HE2 -0.13 0.04 -0.05 -0.04 6.85 6.66 2uueA1 SER 181 H 0.08 0.16 0.20 -0.55 8.46 8.36 2uueA1 SER 181 HA -0.19 0.25 0.42 -0.75 4.49 4.21 2uueA1 SER 181 HB2 -0.11 0.04 0.18 -0.04 3.95 4.02 2uueA1 SER 181 HB3 -0.02 0.15 -0.13 -0.04 3.93 3.88 2uueA1 THR 182 H -0.35 0.29 0.15 -0.55 8.28 7.82 2uueA1 THR 182 HA -0.41 0.05 0.45 -0.75 4.39 3.72 2uueA1 THR 182 HB -0.84 -0.01 0.16 -0.04 4.32 3.59 2uueA1 THR 182 HG23 -0.69 0.04 0.06 -0.04 1.22 0.58 2uueA1 ALA 183 H -0.07 0.09 -0.32 -0.55 8.40 7.55 2uueA1 ALA 183 HA 0.06 0.14 0.48 -0.75 4.34 4.27 2uueA1 ALA 183 HB3 0.03 0.07 0.08 -0.04 1.41 1.55 2uueA1 VAL 184 H 0.05 0.44 -0.22 -0.55 8.24 7.96 2uueA1 VAL 184 HA 0.16 0.12 0.64 -0.75 4.13 4.29 2uueA1 VAL 184 HB 0.16 0.02 0.14 -0.04 2.12 2.40 2uueA1 VAL 184 HG13 0.12 -0.01 0.10 -0.04 0.97 1.14 2uueA1 VAL 184 HG23 0.14 0.06 -0.01 -0.04 0.95 1.10 2uueA1 ASP 185 H 0.11 0.26 -0.11 -0.55 8.40 8.12 2uueA1 ASP 185 HA 0.13 0.03 0.54 -0.75 4.63 4.57 2uueA1 ASP 185 HB2 0.33 0.21 0.22 -0.04 2.71 3.44 2uueA1 ASP 185 HB3 0.16 0.03 0.04 -0.04 2.70 2.89 2uueA1 ILE 186 H 0.17 0.27 -0.13 -0.55 8.25 8.01 2uueA1 ILE 186 HA 0.11 -0.01 0.45 -0.75 4.18 3.97 2uueA1 ILE 186 HB 0.14 0.08 0.14 -0.04 1.89 2.21 2uueA1 ILE 186 HG12 0.17 0.01 0.07 -0.04 1.49 1.69 2uueA1 ILE 186 HG13 0.11 0.22 0.07 -0.04 1.21 1.56 2uueA1 ILE 186 HG23 0.09 0.10 -0.06 -0.04 0.93 1.02 2uueA1 ILE 186 HD13 0.11 -0.05 -0.08 -0.04 0.88 0.82 2uueA1 TRP 187 H 0.33 0.38 -0.16 -0.55 7.97 7.98 2uueA1 TRP 187 HA 0.08 0.26 0.55 -0.75 4.62 4.75 2uueA1 TRP 187 HB2 0.04 0.07 0.15 -0.04 3.23 3.46 2uueA1 TRP 187 HB3 0.08 0.01 0.15 -0.04 3.23 3.42 2uueA1 TRP 187 HD1 0.14 0.14 -0.58 -0.04 7.22 6.88 2uueA1 TRP 187 HE1 0.14 0.06 -0.26 -0.04 10.20 10.10 2uueA1 TRP 187 HE3 -0.02 0.11 -0.03 -0.04 7.59 7.61 2uueA1 TRP 187 HZ2 -0.30 0.00 -0.04 -0.04 7.44 7.06 2uueA1 TRP 187 HZ3 -0.20 0.19 -0.36 -0.04 7.13 6.72 2uueA1 TRP 187 HH2 -0.27 0.02 -0.04 -0.04 7.19 6.85 2uueA1 SER 188 H 0.35 0.45 -0.08 -0.55 8.46 8.64 2uueA1 SER 188 HA 0.36 0.05 0.55 -0.75 4.49 4.70 2uueA1 SER 188 HB2 0.08 -0.06 0.03 -0.04 3.95 3.97 2uueA1 SER 188 HB3 0.12 0.10 0.03 -0.04 3.93 4.14 2uueA1 LEU 189 H 0.07 0.52 -0.18 -0.55 8.37 8.24 2uueA1 LEU 189 HA 0.00 -0.05 0.50 -0.75 4.35 4.05 2uueA1 LEU 189 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 2uueA1 LEU 189 HB3 0.04 0.14 0.08 -0.04 1.64 1.85 2uueA1 LEU 189 HG 0.01 -0.00 -0.13 -0.04 1.64 1.48 2uueA1 LEU 189 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2uueA1 LEU 189 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 2uueA1 GLY 190 H -0.02 0.65 -0.20 -0.55 8.43 8.32 2uueA1 GLY 190 HA2 0.07 -0.05 0.44 -0.51 4.01 3.97 2uueA1 GLY 190 HA3 -0.15 0.17 0.22 -0.51 4.01 3.73 2uueA1 CYS 191 H -0.12 0.51 -0.19 -0.55 8.50 8.15 2uueA1 CYS 191 HA -0.21 0.03 0.46 -0.75 4.58 4.11 2uueA1 CYS 191 HB2 0.32 0.17 0.23 -0.04 2.97 3.65 2uueA1 CYS 191 HB3 0.21 -0.13 0.04 -0.04 2.97 3.05 2uueA1 ILE 192 H 0.07 0.52 -0.24 -0.55 8.25 8.06 2uueA1 ILE 192 HA 0.12 -0.04 0.34 -0.75 4.18 3.85 2uueA1 ILE 192 HB 0.01 0.15 0.10 -0.04 1.89 2.12 2uueA1 ILE 192 HG12 -0.20 -0.12 -0.08 -0.04 1.49 1.04 2uueA1 ILE 192 HG13 -0.08 0.09 -0.06 -0.04 1.21 1.12 2uueA1 ILE 192 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2uueA1 ILE 192 HD13 -0.23 -0.01 -0.37 -0.04 0.88 0.23 2uueA1 PHE 193 H 0.17 0.60 -0.17 -0.55 8.34 8.39 2uueA1 PHE 193 HA 0.01 -0.01 0.34 -0.75 4.62 4.20 2uueA1 PHE 193 HB2 -0.02 0.08 0.11 -0.04 3.15 3.27 2uueA1 PHE 193 HB3 -0.10 0.19 0.19 -0.04 3.06 3.30 2uueA1 PHE 193 HD2 -0.07 -0.01 -0.01 -0.04 7.28 7.15 2uueA1 PHE 193 HE2 -0.21 -0.03 -0.06 -0.04 7.38 7.03 2uueA1 PHE 193 HZ -0.90 -0.10 -0.04 -0.04 7.32 6.24 2uueA1 ALA 194 H -0.13 0.53 -0.17 -0.55 8.40 8.08 2uueA1 ALA 194 HA -0.41 -0.01 0.27 -0.75 4.34 3.44 2uueA1 ALA 194 HB3 -0.37 0.04 0.06 -0.04 1.41 1.10 2uueA1 GLU 195 H -0.05 0.41 -0.33 -0.55 8.60 8.08 2uueA1 GLU 195 HA -0.08 0.23 0.31 -0.75 4.29 3.99 2uueA1 GLU 195 HB2 0.05 -0.03 0.02 -0.04 2.09 2.08 2uueA1 GLU 195 HB3 0.08 0.09 0.04 -0.04 1.99 2.16 2uueA1 GLU 195 HG2 0.06 0.04 -0.41 -0.04 2.34 1.98 2uueA1 GLU 195 HG3 0.03 -0.08 -0.60 -0.04 2.34 1.64 2uueA1 MET 196 H 0.06 0.63 -0.12 -0.55 8.47 8.50 2uueA1 MET 196 HA 0.04 -0.02 0.52 -0.75 4.52 4.30 2uueA1 MET 196 HB2 0.18 0.18 0.17 -0.04 2.15 2.64 2uueA1 MET 196 HB3 0.14 -0.06 -0.03 -0.04 2.03 2.04 2uueA1 MET 196 HG2 0.12 -0.06 -0.01 -0.04 2.63 2.64 2uueA1 MET 196 HG3 0.12 0.13 -0.02 -0.04 2.56 2.75 2uueA1 MET 196 HE3 0.20 0.02 -0.07 -0.04 2.10 2.21 2uueA1 VAL 197 H -0.02 0.43 -0.23 -0.55 8.24 7.87 2uueA1 VAL 197 HA 0.00 0.01 0.19 -0.75 4.13 3.57 2uueA1 VAL 197 HB -0.20 0.10 0.16 -0.04 2.12 2.13 2uueA1 VAL 197 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.61 2uueA1 VAL 197 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.80 2uueA1 THR 198 H -0.11 0.61 0.04 -0.55 8.28 8.27 2uueA1 THR 198 HA -0.09 0.09 0.32 -0.75 4.39 3.96 2uueA1 THR 198 HB -0.13 -0.03 0.13 -0.04 4.32 4.26 2uueA1 THR 198 HG23 -0.19 0.02 0.09 -0.04 1.22 1.10 2uueA1 ARG 199 H -0.05 0.36 -0.38 -0.55 8.46 7.84 2uueA1 ARG 199 HA -0.03 0.05 0.30 -0.75 4.34 3.90 2uueA1 ARG 199 HB2 -0.05 0.30 0.33 -0.04 1.90 2.44 2uueA1 ARG 199 HB3 -0.04 -0.16 0.22 -0.04 1.80 1.78 2uueA1 ARG 199 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 2uueA1 ARG 199 HG3 -0.04 0.15 -0.46 -0.04 1.67 1.28 2uueA1 ARG 199 HD2 -0.04 -0.18 0.00 -0.04 3.22 2.96 2uueA1 ARG 199 HD3 -0.04 -0.08 -0.05 -0.04 3.22 3.01 2uueA1 ARG 200 H -0.08 0.17 -0.36 -0.55 8.46 7.63 2uueA1 ARG 200 HA -0.02 0.03 0.34 -0.75 4.34 3.94 2uueA1 ARG 200 HB2 -0.11 0.02 -0.02 -0.04 1.90 1.75 2uueA1 ARG 200 HB3 -0.05 0.03 0.10 -0.04 1.80 1.83 2uueA1 ARG 200 HG2 -0.07 0.04 -0.22 -0.04 1.67 1.38 2uueA1 ARG 200 HG3 -0.11 -0.01 -0.16 -0.04 1.67 1.35 2uueA1 ARG 200 HD2 -0.14 0.04 -0.09 -0.04 3.22 2.99 2uueA1 ARG 200 HD3 -0.09 -0.06 -0.05 -0.04 3.22 2.98 2uueA1 ALA 201 H -0.04 0.07 0.04 -0.55 8.40 7.92 2uueA1 ALA 201 HA -0.06 -0.02 0.33 -0.75 4.34 3.84 2uueA1 ALA 201 HB3 -0.28 -0.01 0.01 -0.04 1.41 1.09 2uueA1 LEU 202 H -0.26 0.10 0.15 -0.55 8.37 7.83 2uueA1 LEU 202 HA -0.48 0.15 0.48 -0.75 4.35 3.74 2uueA1 LEU 202 HB2 -0.48 0.00 0.21 -0.04 1.64 1.33 2uueA1 LEU 202 HB3 -1.25 0.02 0.00 -0.04 1.64 0.37 2uueA1 LEU 202 HG -0.57 -0.02 0.02 -0.04 1.64 1.03 2uueA1 LEU 202 HD13 -0.83 -0.00 -0.06 -0.04 0.93 -0.01 2uueA1 LEU 202 HD23 -0.88 0.01 -0.01 -0.04 0.89 -0.02 2uueA1 PHE 203 H -0.34 0.01 -0.24 -0.55 8.34 7.21 2uueA1 PHE 203 HA -0.26 0.27 0.72 -0.75 4.62 4.59 2uueA1 PHE 203 HB2 -0.10 0.11 0.19 -0.04 3.15 3.30 2uueA1 PHE 203 HB3 -0.10 -0.03 0.04 -0.04 3.06 2.93 2uueA1 PHE 203 HD2 -0.01 0.06 -0.15 -0.04 7.28 7.15 2uueA1 PHE 203 HE2 -0.19 0.03 -0.04 -0.04 7.38 7.14 2uueA1 PHE 203 HZ -0.10 0.02 -0.05 -0.04 7.32 7.15 2uueA1 PRO 204 HA -2.65 0.02 0.39 -0.51 4.44 1.69 2uueA1 PRO 204 HB2 -0.90 0.00 0.12 -0.04 2.28 1.46 2uueA1 PRO 204 HB3 -1.70 -0.04 -0.00 -0.04 2.02 0.24 2uueA1 PRO 204 HG2 -0.36 -0.00 0.05 -0.04 2.03 1.67 2uueA1 PRO 204 HG3 -0.45 0.12 -0.03 -0.04 2.03 1.63 2uueA1 PRO 204 HD2 -0.27 0.11 -0.01 -0.04 3.68 3.47 2uueA1 PRO 204 HD3 -0.38 0.37 -0.44 -0.04 3.65 3.15 2uueA1 GLY 205 H -0.33 0.30 0.13 -0.55 8.43 7.99 2uueA1 GLY 205 HA2 -0.05 0.09 0.21 -0.51 4.01 3.74 2uueA1 GLY 205 HA3 0.00 -0.01 0.14 -0.51 4.01 3.63 2uueA1 ASP 206 H 0.03 0.10 0.09 -0.55 8.40 8.08 2uueA1 ASP 206 HA 0.15 0.23 0.85 -0.75 4.63 5.12 2uueA1 ASP 206 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 2uueA1 ASP 206 HB3 0.06 0.01 0.14 -0.04 2.70 2.86 2uueA1 SER 207 H -0.00 0.08 0.06 -0.55 8.46 8.05 2uueA1 SER 207 HA 0.01 0.21 0.10 -0.75 4.49 4.06 2uueA1 SER 207 HB2 -0.03 -0.01 0.20 -0.04 3.95 4.07 2uueA1 SER 207 HB3 -0.01 0.25 0.16 -0.04 3.93 4.30 2uueA1 GLU 208 H -0.02 0.25 0.13 -0.55 8.60 8.40 2uueA1 GLU 208 HA -0.05 0.10 0.37 -0.75 4.29 3.96 2uueA1 GLU 208 HB2 -0.05 0.01 0.15 -0.04 2.09 2.16 2uueA1 GLU 208 HB3 -0.04 0.14 0.13 -0.04 1.99 2.18 2uueA1 GLU 208 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 2uueA1 GLU 208 HG3 -0.01 -0.06 0.15 -0.04 2.34 2.38 2uueA1 ILE 209 H -0.13 0.07 -0.14 -0.55 8.25 7.50 2uueA1 ILE 209 HA -0.38 0.18 0.38 -0.75 4.18 3.61 2uueA1 ILE 209 HB -0.19 0.04 0.09 -0.04 1.89 1.79 2uueA1 ILE 209 HG12 -0.37 0.03 -0.01 -0.04 1.49 1.10 2uueA1 ILE 209 HG13 -1.23 -0.03 0.02 -0.04 1.21 -0.07 2uueA1 ILE 209 HG23 -0.21 -0.01 -0.09 -0.04 0.93 0.59 2uueA1 ILE 209 HD13 -0.21 0.03 0.03 -0.04 0.88 0.69 2uueA1 ASP 210 H -0.16 -0.00 -0.18 -0.55 8.40 7.51 2uueA1 ASP 210 HA -0.15 0.15 0.56 -0.75 4.63 4.43 2uueA1 ASP 210 HB2 -0.05 0.09 0.06 -0.04 2.71 2.76 2uueA1 ASP 210 HB3 -0.05 -0.31 0.12 -0.04 2.70 2.42 2uueA1 GLN 211 H -0.11 0.77 -0.14 -0.55 8.47 8.45 2uueA1 GLN 211 HA -0.08 0.01 0.50 -0.75 4.36 4.03 2uueA1 GLN 211 HB2 -0.01 -0.06 -0.02 -0.04 2.15 2.02 2uueA1 GLN 211 HB3 -0.10 0.18 0.15 -0.04 2.02 2.21 2uueA1 GLN 211 HG2 0.03 0.03 -0.03 -0.04 2.40 2.39 2uueA1 GLN 211 HG3 -0.06 0.05 -0.15 -0.04 2.39 2.18 2uueA1 GLN 211 HE21 0.07 0.40 0.17 -0.04 6.97 7.57 2uueA1 GLN 211 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 2uueA1 LEU 212 H -0.27 0.51 -0.05 -0.55 8.37 8.01 2uueA1 LEU 212 HA -0.39 0.03 0.32 -0.75 4.35 3.56 2uueA1 LEU 212 HB2 -0.46 0.08 0.23 -0.04 1.64 1.45 2uueA1 LEU 212 HB3 -0.79 0.01 -0.05 -0.04 1.64 0.77 2uueA1 LEU 212 HG -0.22 -0.01 0.01 -0.04 1.64 1.39 2uueA1 LEU 212 HD13 -0.28 0.00 -0.07 -0.04 0.93 0.54 2uueA1 LEU 212 HD23 -0.32 -0.00 -0.00 -0.04 0.89 0.53 2uueA1 PHE 213 H -0.23 0.43 -0.21 -0.55 8.34 7.77 2uueA1 PHE 213 HA -0.30 0.03 0.29 -0.75 4.62 3.89 2uueA1 PHE 213 HB2 -0.13 0.02 0.16 -0.04 3.15 3.17 2uueA1 PHE 213 HB3 -0.11 -0.02 0.02 -0.04 3.06 2.91 2uueA1 PHE 213 HD2 -0.16 -0.07 -0.10 -0.04 7.28 6.91 2uueA1 PHE 213 HE2 -0.28 -0.00 0.01 -0.04 7.38 7.06 2uueA1 PHE 213 HZ 0.20 0.00 0.02 -0.04 7.32 7.50 2uueA1 ARG 214 H -0.12 0.39 -0.39 -0.55 8.46 7.78 2uueA1 ARG 214 HA -0.18 0.02 0.48 -0.75 4.34 3.90 2uueA1 ARG 214 HB2 -0.11 0.13 0.14 -0.04 1.90 2.02 2uueA1 ARG 214 HB3 0.00 -0.01 -0.07 -0.04 1.80 1.69 2uueA1 ARG 214 HG2 -0.10 0.02 -0.03 -0.04 1.67 1.53 2uueA1 ARG 214 HG3 -0.10 -0.06 -0.02 -0.04 1.67 1.46 2uueA1 ARG 214 HD2 -0.10 -0.04 -0.24 -0.04 3.22 2.80 2uueA1 ARG 214 HD3 -0.16 -0.05 -0.46 -0.04 3.22 2.50 2uueA1 ILE 215 H -0.27 0.49 -0.13 -0.55 8.25 7.78 2uueA1 ILE 215 HA -0.75 0.05 0.48 -0.75 4.18 3.19 2uueA1 ILE 215 HB -0.17 0.09 0.18 -0.04 1.89 1.96 2uueA1 ILE 215 HG12 -1.18 -0.02 -0.01 -0.04 1.49 0.25 2uueA1 ILE 215 HG13 -0.59 0.06 0.02 -0.04 1.21 0.66 2uueA1 ILE 215 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 2uueA1 ILE 215 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 2uueA1 PHE 216 H -0.00 0.75 -0.01 -0.55 8.34 8.53 2uueA1 PHE 216 HA 0.26 0.13 0.11 -0.75 4.62 4.36 2uueA1 PHE 216 HB2 0.05 0.06 0.09 -0.04 3.15 3.31 2uueA1 PHE 216 HB3 0.48 -0.10 -0.14 -0.04 3.06 3.27 2uueA1 PHE 216 HD2 0.20 -0.02 -0.06 -0.04 7.28 7.36 2uueA1 PHE 216 HE2 -0.25 -0.04 -0.01 -0.04 7.38 7.04 2uueA1 PHE 216 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 2uueA1 ARG 217 H -0.32 0.68 -0.28 -0.55 8.46 7.99 2uueA1 ARG 217 HA -0.67 -0.06 0.40 -0.75 4.34 3.26 2uueA1 ARG 217 HB2 -0.84 0.13 0.14 -0.04 1.90 1.29 2uueA1 ARG 217 HB3 -0.32 0.09 0.04 -0.04 1.80 1.57 2uueA1 ARG 217 HG2 -0.33 -0.00 0.02 -0.04 1.67 1.31 2uueA1 ARG 217 HG3 -1.03 -0.07 0.09 -0.04 1.67 0.63 2uueA1 ARG 217 HD2 -0.27 -0.00 -0.01 -0.04 3.22 2.89 2uueA1 ARG 217 HD3 -0.34 -0.06 -0.00 -0.04 3.22 2.78 2uueA1 THR 218 H 0.05 0.45 -0.36 -0.55 8.28 7.88 2uueA1 THR 218 HA 0.04 0.10 0.89 -0.75 4.39 4.67 2uueA1 THR 218 HB 0.38 0.06 0.13 -0.04 4.32 4.86 2uueA1 THR 218 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 2uueA1 LEU 219 H 0.21 0.59 0.11 -0.55 8.37 8.74 2uueA1 LEU 219 HA 0.21 0.11 0.66 -0.75 4.35 4.57 2uueA1 LEU 219 HB2 0.14 0.07 -0.02 -0.04 1.64 1.79 2uueA1 LEU 219 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 2uueA1 LEU 219 HG 0.23 0.00 -0.02 -0.04 1.64 1.81 2uueA1 LEU 219 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.89 2uueA1 LEU 219 HD23 0.30 0.00 -0.12 -0.04 0.89 1.02 2uueA1 GLY 220 H 0.24 0.31 -0.29 -0.55 8.43 8.13 2uueA1 GLY 220 HA2 0.25 0.00 -0.15 -0.51 4.01 3.61 2uueA1 GLY 220 HA3 0.19 -0.00 0.26 -0.51 4.01 3.95 2uueA1 THR 221 H 0.15 0.28 0.08 -0.55 8.28 8.24 2uueA1 THR 221 HA -0.58 0.06 0.47 -0.75 4.39 3.59 2uueA1 THR 221 HB -0.07 -0.03 0.18 -0.04 4.32 4.35 2uueA1 THR 221 HG23 -0.29 0.06 -0.01 -0.04 1.22 0.94 2uueA1 PRO 222 HA -0.19 0.03 0.60 -0.51 4.44 4.37 2uueA1 PRO 222 HB2 -0.11 -0.02 -0.07 -0.04 2.28 2.04 2uueA1 PRO 222 HB3 -0.71 0.03 0.05 -0.04 2.02 1.35 2uueA1 PRO 222 HG2 -0.25 -0.00 0.03 -0.04 2.03 1.76 2uueA1 PRO 222 HG3 -0.31 0.02 0.02 -0.04 2.03 1.72 2uueA1 PRO 222 HD2 -1.45 0.04 0.22 -0.04 3.68 2.45 2uueA1 PRO 222 HD3 -0.81 0.28 0.18 -0.04 3.65 3.25 2uueA1 ASP 223 H -0.04 0.08 0.17 -0.55 8.40 8.06 2uueA1 ASP 223 HA -0.15 0.24 0.50 -0.75 4.63 4.46 2uueA1 ASP 223 HB2 -0.06 -0.13 0.16 -0.04 2.71 2.63 2uueA1 ASP 223 HB3 -0.05 0.22 -0.04 -0.04 2.70 2.80 2uueA1 GLU 224 H -0.10 0.21 0.09 -0.55 8.60 8.26 2uueA1 GLU 224 HA -0.09 0.12 0.09 -0.75 4.29 3.66 2uueA1 GLU 224 HB2 -0.05 0.03 0.06 -0.04 2.09 2.08 2uueA1 GLU 224 HB3 -0.05 0.05 0.00 -0.04 1.99 1.95 2uueA1 GLU 224 HG2 -0.16 0.01 0.05 -0.04 2.34 2.21 2uueA1 GLU 224 HG3 -0.09 0.09 0.03 -0.04 2.34 2.32 2uueA1 VAL 225 H -0.01 0.02 -0.35 -0.55 8.24 7.36 2uueA1 VAL 225 HA 0.03 0.13 0.45 -0.75 4.13 3.99 2uueA1 VAL 225 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 2uueA1 VAL 225 HG13 0.04 0.03 -0.15 -0.04 0.97 0.84 2uueA1 VAL 225 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 2uueA1 VAL 226 H 0.05 -0.00 -0.06 -0.55 8.24 7.68 2uueA1 VAL 226 HA 0.11 0.09 0.44 -0.75 4.13 4.01 2uueA1 VAL 226 HB 0.08 -0.11 0.14 -0.04 2.12 2.19 2uueA1 VAL 226 HG13 0.16 0.02 -0.00 -0.04 0.97 1.11 2uueA1 VAL 226 HG23 0.06 0.01 0.05 -0.04 0.95 1.02 2uueA1 TRP 227 H 0.16 0.32 -0.49 -0.55 7.97 7.41 2uueA1 TRP 227 HA 0.05 0.16 0.74 -0.75 4.62 4.82 2uueA1 TRP 227 HB2 0.04 0.02 -0.41 -0.04 3.23 2.84 2uueA1 TRP 227 HB3 -0.09 -0.04 -0.06 -0.04 3.23 3.00 2uueA1 TRP 227 HD1 0.03 0.17 -0.26 -0.04 7.22 7.12 2uueA1 TRP 227 HE1 0.03 -0.02 -0.08 -0.04 10.20 10.09 2uueA1 TRP 227 HE3 -0.19 -0.01 -0.11 -0.04 7.59 7.23 2uueA1 TRP 227 HZ2 0.01 -0.07 -0.03 -0.04 7.44 7.31 2uueA1 TRP 227 HZ3 0.08 0.02 -0.12 -0.04 7.13 7.07 2uueA1 TRP 227 HH2 0.02 -0.05 -0.39 -0.04 7.19 6.72 2uueA1 PRO 228 HA -0.00 -0.02 0.47 -0.51 4.44 4.38 2uueA1 PRO 228 HB2 0.10 -0.02 0.11 -0.04 2.28 2.44 2uueA1 PRO 228 HB3 0.05 0.00 0.11 -0.04 2.02 2.13 2uueA1 PRO 228 HG2 0.11 -0.01 0.07 -0.04 2.03 2.16 2uueA1 PRO 228 HG3 0.09 0.18 0.11 -0.04 2.03 2.36 2uueA1 PRO 228 HD2 0.29 0.02 0.12 -0.04 3.68 4.07 2uueA1 PRO 228 HD3 0.21 0.29 -0.20 -0.04 3.65 3.91 2uueA1 GLY 229 H -0.13 0.05 0.19 -0.55 8.43 7.99 2uueA1 GLY 229 HA2 -0.14 -0.00 0.35 -0.51 4.01 3.71 2uueA1 GLY 229 HA3 -0.15 0.28 0.81 -0.51 4.01 4.44 2uueA1 VAL 230 H -0.61 0.65 -0.12 -0.55 8.24 7.60 2uueA1 VAL 230 HA -1.07 0.05 0.03 -0.75 4.13 2.39 2uueA1 VAL 230 HB -0.83 0.02 -0.35 -0.04 2.12 0.91 2uueA1 VAL 230 HG13 -1.14 0.00 -0.09 -0.04 0.97 -0.29 2uueA1 VAL 230 HG23 -0.48 -0.02 -0.18 -0.04 0.95 0.23 2uueA1 THR 231 H -0.47 -0.07 -0.62 -0.55 8.28 6.57 2uueA1 THR 231 HA -1.53 0.12 0.14 -0.75 4.39 2.37 2uueA1 THR 231 HB -0.21 0.06 -0.00 -0.04 4.32 4.13 2uueA1 THR 231 HG23 -0.44 -0.01 -0.05 -0.04 1.22 0.68 2uueA1 SER 232 H -0.25 0.19 -0.23 -0.55 8.46 7.63 2uueA1 SER 232 HA -0.07 0.23 0.81 -0.75 4.49 4.71 2uueA1 SER 232 HB2 -0.07 -0.00 0.20 -0.04 3.95 4.04 2uueA1 SER 232 HB3 -0.07 -0.02 0.04 -0.04 3.93 3.84 2uueA1 MET 233 H -0.15 0.41 -0.40 -0.55 8.47 7.77 2uueA1 MET 233 HA -0.07 0.16 0.88 -0.75 4.52 4.74 2uueA1 MET 233 HB2 -0.11 0.06 0.10 -0.04 2.15 2.16 2uueA1 MET 233 HB3 -0.06 0.10 -0.05 -0.04 2.03 1.98 2uueA1 MET 233 HG2 -0.14 -0.00 -0.17 -0.04 2.63 2.27 2uueA1 MET 233 HG3 -0.37 0.03 -0.23 -0.04 2.56 1.95 2uueA1 MET 233 HE3 0.06 0.00 -0.09 -0.04 2.10 2.03 2uueA1 PRO 234 HA -0.01 0.01 0.19 -0.51 4.44 4.12 2uueA1 PRO 234 HB2 -0.01 0.04 0.11 -0.04 2.28 2.38 2uueA1 PRO 234 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.03 2uueA1 PRO 234 HG2 -0.03 0.29 0.13 -0.04 2.03 2.37 2uueA1 PRO 234 HG3 -0.03 -0.04 0.12 -0.04 2.03 2.05 2uueA1 PRO 234 HD2 -0.02 0.12 0.05 -0.04 3.68 3.79 2uueA1 PRO 234 HD3 -0.03 0.11 0.25 -0.04 3.65 3.93 2uueA1 ASP 235 H 0.04 0.41 -0.31 -0.55 8.40 7.99 2uueA1 ASP 235 HA 0.03 0.13 0.53 -0.75 4.63 4.57 2uueA1 ASP 235 HB2 0.07 -0.02 -0.05 -0.04 2.71 2.67 2uueA1 ASP 235 HB3 0.08 -0.07 0.11 -0.04 2.70 2.78 2uueA1 TYR 236 H 0.12 0.65 -0.03 -0.55 8.29 8.47 2uueA1 TYR 236 HA 0.08 -0.04 0.62 -0.75 4.56 4.46 2uueA1 TYR 236 HB2 -0.06 -0.03 0.15 -0.04 3.06 3.07 2uueA1 TYR 236 HB3 -0.12 0.12 0.14 -0.04 2.98 3.08 2uueA1 TYR 236 HD2 0.04 0.06 -0.11 -0.04 7.15 7.11 2uueA1 TYR 236 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2uueA1 LYS 237 H -2.30 0.15 0.22 -0.55 8.42 5.94 2uueA1 LYS 237 HA -0.51 0.29 0.97 -0.75 4.32 4.32 2uueA1 LYS 237 HB2 -1.00 -0.03 0.10 -0.04 1.87 0.90 2uueA1 LYS 237 HB3 -0.41 -0.16 0.03 -0.04 1.79 1.21 2uueA1 LYS 237 HG2 -0.20 0.06 -0.07 -0.04 1.46 1.21 2uueA1 LYS 237 HG3 -0.24 0.17 -0.29 -0.04 1.46 1.06 2uueA1 LYS 237 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2uueA1 LYS 237 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.52 2uueA1 LYS 237 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2uueA1 LYS 237 HE3 0.01 0.15 -0.03 -0.04 2.99 3.07 2uueA1 PRO 238 HA -0.19 0.10 0.45 -0.51 4.44 4.29 2uueA1 PRO 238 HB2 -0.11 0.01 -0.01 -0.04 2.28 2.13 2uueA1 PRO 238 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 2uueA1 PRO 238 HG2 -0.08 0.02 0.08 -0.04 2.03 2.01 2uueA1 PRO 238 HG3 -0.05 0.07 0.08 -0.04 2.03 2.09 2uueA1 PRO 238 HD2 -0.21 0.06 0.21 -0.04 3.68 3.70 2uueA1 PRO 238 HD3 -0.22 0.31 0.24 -0.04 3.65 3.94 2uueA1 SER 239 H -0.29 0.01 -0.45 -0.55 8.46 7.18 2uueA1 SER 239 HA -0.09 0.17 0.49 -0.75 4.49 4.31 2uueA1 SER 239 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 2uueA1 SER 239 HB3 -0.08 -0.03 0.01 -0.04 3.93 3.78 2uueA1 PHE 240 H -0.32 0.36 -0.31 -0.55 8.34 7.51 2uueA1 PHE 240 HA 0.06 -0.02 0.50 -0.75 4.62 4.40 2uueA1 PHE 240 HB2 -0.09 0.04 0.09 -0.04 3.15 3.14 2uueA1 PHE 240 HB3 0.13 0.08 0.03 -0.04 3.06 3.25 2uueA1 PHE 240 HD2 0.19 0.01 0.03 -0.04 7.28 7.48 2uueA1 PHE 240 HE2 0.16 0.00 0.05 -0.04 7.38 7.54 2uueA1 PHE 240 HZ 0.03 0.29 0.12 -0.04 7.32 7.72 2uueA1 PRO 241 HA -0.40 0.05 0.49 -0.51 4.44 4.08 2uueA1 PRO 241 HB2 -2.37 -0.01 -0.11 -0.04 2.28 -0.25 2uueA1 PRO 241 HB3 -0.91 0.00 0.06 -0.04 2.02 1.13 2uueA1 PRO 241 HG2 -0.56 -0.01 0.06 -0.04 2.03 1.48 2uueA1 PRO 241 HG3 -0.28 0.05 0.10 -0.04 2.03 1.85 2uueA1 PRO 241 HD2 -0.82 0.03 0.21 -0.04 3.68 3.06 2uueA1 PRO 241 HD3 -0.03 0.17 0.26 -0.04 3.65 4.01 2uueA1 LYS 242 H -0.52 0.12 0.09 -0.55 8.42 7.56 2uueA1 LYS 242 HA -0.21 0.18 0.78 -0.75 4.32 4.32 2uueA1 LYS 242 HB2 -0.20 -0.05 0.15 -0.04 1.87 1.74 2uueA1 LYS 242 HB3 -0.13 -0.02 0.06 -0.04 1.79 1.65 2uueA1 LYS 242 HG2 -0.08 -0.07 -0.01 -0.04 1.46 1.26 2uueA1 LYS 242 HG3 -0.08 0.02 -0.02 -0.04 1.46 1.35 2uueA1 LYS 242 HD2 -0.11 0.13 -0.40 -0.04 1.69 1.27 2uueA1 LYS 242 HD3 -0.12 0.05 -0.12 -0.04 1.68 1.45 2uueA1 LYS 242 HE2 -0.03 -0.10 -0.02 -0.04 2.99 2.80 2uueA1 LYS 242 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2uueA1 TRP 243 H 0.12 0.17 0.10 -0.55 7.97 7.80 2uueA1 TRP 243 HA -0.00 0.16 0.90 -0.75 4.62 4.92 2uueA1 TRP 243 HB2 0.04 0.04 -0.09 -0.04 3.23 3.18 2uueA1 TRP 243 HB3 0.04 0.16 0.10 -0.04 3.23 3.49 2uueA1 TRP 243 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 2uueA1 TRP 243 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 2uueA1 TRP 243 HE3 0.06 -0.01 -0.21 -0.04 7.59 7.40 2uueA1 TRP 243 HZ2 -0.09 -0.03 -0.04 -0.04 7.44 7.23 2uueA1 TRP 243 HZ3 -0.42 -0.01 -0.03 -0.04 7.13 6.63 2uueA1 TRP 243 HH2 -0.71 -0.05 -0.01 -0.04 7.19 6.38 2uueA1 ALA 244 H 0.24 0.14 0.13 -0.55 8.40 8.36 2uueA1 ALA 244 HA 0.11 0.16 0.85 -0.75 4.34 4.71 2uueA1 ALA 244 HB3 0.08 0.00 0.00 -0.04 1.41 1.45 2uueA1 ARG 245 H 0.09 0.08 0.03 -0.55 8.46 8.11 2uueA1 ARG 245 HA 0.14 0.11 0.03 -0.75 4.34 3.87 2uueA1 ARG 245 HB2 0.10 0.05 0.03 -0.04 1.90 2.03 2uueA1 ARG 245 HB3 0.06 -0.15 0.08 -0.04 1.80 1.75 2uueA1 ARG 245 HG2 0.09 0.31 -0.12 -0.04 1.67 1.90 2uueA1 ARG 245 HG3 0.12 0.08 0.07 -0.04 1.67 1.90 2uueA1 ARG 245 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 2uueA1 ARG 245 HD3 -0.03 -0.13 -0.02 -0.04 3.22 2.99 2uueA1 GLN 246 H 0.11 0.34 0.13 -0.55 8.47 8.50 2uueA1 GLN 246 HA 0.07 -0.09 0.66 -0.75 4.36 4.25 2uueA1 GLN 246 HB2 0.09 0.36 0.26 -0.04 2.15 2.82 2uueA1 GLN 246 HB3 0.06 -0.05 -0.06 -0.04 2.02 1.94 2uueA1 GLN 246 HG2 0.04 -0.12 0.11 -0.04 2.40 2.39 2uueA1 GLN 246 HG3 0.04 0.19 0.18 -0.04 2.39 2.76 2uueA1 GLN 246 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 2uueA1 GLN 246 HE22 -0.02 0.17 0.08 -0.04 7.69 7.88 2uueA1 ASP 247 H 0.06 0.09 0.16 -0.55 8.40 8.16 2uueA1 ASP 247 HA 0.07 0.13 0.65 -0.75 4.63 4.73 2uueA1 ASP 247 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 2uueA1 ASP 247 HB3 0.04 0.01 0.17 -0.04 2.70 2.87 2uueA1 PHE 248 H 0.19 0.20 0.15 -0.55 8.34 8.33 2uueA1 PHE 248 HA -0.07 0.13 0.22 -0.75 4.62 4.15 2uueA1 PHE 248 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.13 2uueA1 PHE 248 HB3 -0.10 0.02 0.01 -0.04 3.06 2.94 2uueA1 PHE 248 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.09 2uueA1 PHE 248 HE2 -0.09 0.04 -0.19 -0.04 7.38 7.10 2uueA1 PHE 248 HZ -0.11 0.06 -0.08 -0.04 7.32 7.15 2uueA1 SER 249 H 0.08 0.02 -0.42 -0.55 8.46 7.59 2uueA1 SER 249 HA 0.00 0.22 0.42 -0.75 4.49 4.37 2uueA1 SER 249 HB2 0.02 -0.03 -0.04 -0.04 3.95 3.86 2uueA1 SER 249 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2uueA1 LYS 250 H 0.01 0.35 -0.30 -0.55 8.42 7.93 2uueA1 LYS 250 HA -0.04 0.14 0.56 -0.75 4.32 4.23 2uueA1 LYS 250 HB2 0.00 0.12 0.11 -0.04 1.87 2.05 2uueA1 LYS 250 HB3 -0.03 0.03 -0.03 -0.04 1.79 1.73 2uueA1 LYS 250 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 2uueA1 LYS 250 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.37 2uueA1 LYS 250 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 2uueA1 LYS 250 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2uueA1 LYS 250 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2uueA1 LYS 250 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2uueA1 VAL 251 H -0.08 -0.00 -0.17 -0.55 8.24 7.43 2uueA1 VAL 251 HA -0.18 0.12 0.61 -0.75 4.13 3.93 2uueA1 VAL 251 HB -0.53 -0.06 0.08 -0.04 2.12 1.57 2uueA1 VAL 251 HG13 -0.46 0.00 -0.10 -0.04 0.97 0.37 2uueA1 VAL 251 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.72 2uueA1 VAL 252 H -0.21 0.55 -0.10 -0.55 8.24 7.94 2uueA1 VAL 252 HA -0.21 0.27 0.89 -0.75 4.13 4.33 2uueA1 VAL 252 HB -0.25 -0.10 0.06 -0.04 2.12 1.78 2uueA1 VAL 252 HG13 -0.41 -0.00 -0.11 -0.04 0.97 0.41 2uueA1 VAL 252 HG23 -0.31 -0.02 0.04 -0.04 0.95 0.61 2uueA1 PRO 253 HA -0.05 0.20 0.32 -0.51 4.44 4.40 2uueA1 PRO 253 HB2 -0.05 0.00 0.08 -0.04 2.28 2.27 2uueA1 PRO 253 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.97 2uueA1 PRO 253 HG2 -0.07 -0.01 0.03 -0.04 2.03 1.94 2uueA1 PRO 253 HG3 -0.06 0.08 0.01 -0.04 2.03 2.01 2uueA1 PRO 253 HD2 -0.11 0.09 0.02 -0.04 3.68 3.64 2uueA1 PRO 253 HD3 -0.12 0.26 -0.72 -0.04 3.65 3.02 2uueA1 PRO 254 HA -0.02 0.02 0.26 -0.51 4.44 4.19 2uueA1 PRO 254 HB2 -0.02 -0.03 -0.11 -0.04 2.28 2.08 2uueA1 PRO 254 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 2uueA1 PRO 254 HG2 -0.05 0.22 -0.03 -0.04 2.03 2.12 2uueA1 PRO 254 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 2uueA1 PRO 254 HD2 -0.10 0.04 -0.34 -0.04 3.68 3.25 2uueA1 PRO 254 HD3 -0.07 0.14 0.06 -0.04 3.65 3.74 2uueA1 LEU 255 H -0.06 0.51 -0.68 -0.55 8.37 7.59 2uueA1 LEU 255 HA 0.02 -0.03 0.49 -0.75 4.35 4.07 2uueA1 LEU 255 HB2 -0.15 0.13 0.02 -0.04 1.64 1.60 2uueA1 LEU 255 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.46 2uueA1 LEU 255 HG -0.11 -0.22 -0.03 -0.04 1.64 1.23 2uueA1 LEU 255 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 2uueA1 LEU 255 HD23 -0.55 0.01 -0.19 -0.04 0.89 0.13 2uueA1 ASP 256 H 0.09 0.05 0.21 -0.55 8.40 8.20 2uueA1 ASP 256 HA 0.03 0.26 0.63 -0.75 4.63 4.79 2uueA1 ASP 256 HB2 0.06 -0.10 0.23 -0.04 2.71 2.85 2uueA1 ASP 256 HB3 0.06 0.16 0.16 -0.04 2.70 3.04 2uueA1 GLU 257 H 0.05 0.19 0.17 -0.55 8.60 8.46 2uueA1 GLU 257 HA 0.03 0.14 0.21 -0.75 4.29 3.91 2uueA1 GLU 257 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 2uueA1 GLU 257 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 2uueA1 GLU 257 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 2uueA1 GLU 257 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 2uueA1 ASP 258 H 0.11 0.06 -0.20 -0.55 8.40 7.81 2uueA1 ASP 258 HA 0.18 0.14 0.48 -0.75 4.63 4.67 2uueA1 ASP 258 HB2 0.22 -0.01 0.07 -0.04 2.71 2.95 2uueA1 ASP 258 HB3 0.36 -0.00 -0.07 -0.04 2.70 2.96 2uueA1 GLY 259 H 0.12 0.09 -0.22 -0.55 8.43 7.88 2uueA1 GLY 259 HA2 -0.93 0.05 0.36 -0.51 4.01 2.99 2uueA1 GLY 259 HA3 -0.31 0.09 0.26 -0.51 4.01 3.54 2uueA1 ARG 260 H -0.04 0.54 -0.22 -0.55 8.46 8.19 2uueA1 ARG 260 HA -0.00 0.06 0.30 -0.75 4.34 3.94 2uueA1 ARG 260 HB2 0.02 0.03 0.02 -0.04 1.90 1.93 2uueA1 ARG 260 HB3 0.08 -0.07 -0.06 -0.04 1.80 1.71 2uueA1 ARG 260 HG2 -0.00 0.00 -0.07 -0.04 1.67 1.56 2uueA1 ARG 260 HG3 -0.02 0.17 -0.17 -0.04 1.67 1.61 2uueA1 ARG 260 HD2 0.09 -0.22 -0.48 -0.04 3.22 2.57 2uueA1 ARG 260 HD3 0.01 0.24 -0.16 -0.04 3.22 3.26 2uueA1 SER 261 H 0.01 0.34 -0.44 -0.55 8.46 7.83 2uueA1 SER 261 HA -0.01 0.04 0.36 -0.75 4.49 4.13 2uueA1 SER 261 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 2uueA1 SER 261 HB3 0.17 0.12 0.18 -0.04 3.93 4.36 2uueA1 LEU 262 H -0.21 0.45 -0.08 -0.55 8.37 7.98 2uueA1 LEU 262 HA -0.32 0.04 0.57 -0.75 4.35 3.89 2uueA1 LEU 262 HB2 -1.25 -0.04 0.12 -0.04 1.64 0.43 2uueA1 LEU 262 HB3 -0.43 0.07 0.19 -0.04 1.64 1.42 2uueA1 LEU 262 HG -0.08 0.00 -0.24 -0.04 1.64 1.28 2uueA1 LEU 262 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.82 2uueA1 LEU 262 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 2uueA1 LEU 263 H -0.09 0.69 -0.04 -0.55 8.37 8.38 2uueA1 LEU 263 HA 0.03 -0.02 0.29 -0.75 4.35 3.90 2uueA1 LEU 263 HB2 -0.40 -0.02 0.06 -0.04 1.64 1.24 2uueA1 LEU 263 HB3 -0.05 0.09 0.09 -0.04 1.64 1.72 2uueA1 LEU 263 HG -0.06 0.01 -0.24 -0.04 1.64 1.31 2uueA1 LEU 263 HD13 -0.26 -0.02 0.03 -0.04 0.93 0.64 2uueA1 LEU 263 HD23 -0.57 -0.00 -0.07 -0.04 0.89 0.20 2uueA1 SER 264 H 0.03 0.42 -0.38 -0.55 8.46 7.99 2uueA1 SER 264 HA 0.09 0.05 0.26 -0.75 4.49 4.14 2uueA1 SER 264 HB2 -0.37 -0.04 0.06 -0.04 3.95 3.55 2uueA1 SER 264 HB3 -0.50 0.04 0.11 -0.04 3.93 3.53 2uueA1 GLN 265 H 0.01 0.40 -0.31 -0.55 8.47 8.02 2uueA1 GLN 265 HA 0.11 0.09 0.64 -0.75 4.36 4.45 2uueA1 GLN 265 HB2 0.03 0.09 0.18 -0.04 2.15 2.42 2uueA1 GLN 265 HB3 0.05 -0.11 0.13 -0.04 2.02 2.05 2uueA1 GLN 265 HG2 0.07 -0.03 0.04 -0.04 2.40 2.43 2uueA1 GLN 265 HG3 0.05 0.11 0.08 -0.04 2.39 2.59 2uueA1 GLN 265 HE21 0.27 -0.10 -0.08 -0.04 6.97 7.02 2uueA1 GLN 265 HE22 0.12 0.21 -0.06 -0.04 7.69 7.92 2uueA1 MET 266 H 0.02 0.51 -0.13 -0.55 8.47 8.33 2uueA1 MET 266 HA 0.06 0.02 0.61 -0.75 4.52 4.45 2uueA1 MET 266 HB2 -0.01 0.12 0.08 -0.04 2.15 2.30 2uueA1 MET 266 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 2uueA1 MET 266 HG2 0.05 -0.05 -0.05 -0.04 2.63 2.54 2uueA1 MET 266 HG3 0.03 0.15 -0.06 -0.04 2.56 2.64 2uueA1 MET 266 HE3 0.05 0.01 -0.20 -0.04 2.10 1.92 2uueA1 LEU 267 H -0.00 0.30 -0.43 -0.55 8.37 7.69 2uueA1 LEU 267 HA -0.25 0.16 0.82 -0.75 4.35 4.33 2uueA1 LEU 267 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 2uueA1 LEU 267 HB3 -0.53 -0.05 0.10 -0.04 1.64 1.12 2uueA1 LEU 267 HG -0.27 0.04 -0.18 -0.04 1.64 1.18 2uueA1 LEU 267 HD13 -0.27 -0.01 -0.12 -0.04 0.93 0.48 2uueA1 LEU 267 HD23 -1.14 -0.01 -0.14 -0.04 0.89 -0.44 2uueA1 HIS 268 H 0.17 0.14 -0.44 -0.55 8.41 7.74 2uueA1 HIS 268 HA 0.01 0.04 0.54 -0.75 4.63 4.47 2uueA1 HIS 268 HB2 0.02 0.17 0.10 -0.04 3.26 3.51 2uueA1 HIS 268 HB3 0.01 -0.04 -0.11 -0.04 3.20 3.02 2uueA1 HIS 268 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 2uueA1 HIS 268 HE1 0.03 0.08 0.08 -0.04 7.75 7.89 2uueA1 TYR 269 H -0.13 0.15 0.15 -0.55 8.29 7.91 2uueA1 TYR 269 HA -0.19 0.07 0.34 -0.75 4.56 4.03 2uueA1 TYR 269 HB2 -0.09 -0.00 0.07 -0.04 3.06 2.99 2uueA1 TYR 269 HB3 -0.30 -0.06 -0.08 -0.04 2.98 2.50 2uueA1 TYR 269 HD2 0.05 -0.08 0.01 -0.04 7.15 7.09 2uueA1 TYR 269 HE2 0.24 0.08 -0.12 -0.04 6.85 7.01 2uueA1 ASP 270 H 0.13 0.10 -0.24 -0.55 8.40 7.84 2uueA1 ASP 270 HA -1.22 0.16 0.44 -0.75 4.63 3.25 2uueA1 ASP 270 HB2 -0.06 0.15 0.14 -0.04 2.71 2.91 2uueA1 ASP 270 HB3 0.13 0.00 0.16 -0.04 2.70 2.95 2uueA1 PRO 271 HA -0.05 0.13 0.34 -0.51 4.44 4.35 2uueA1 PRO 271 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 2uueA1 PRO 271 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.95 2uueA1 PRO 271 HG2 0.11 0.04 0.07 -0.04 2.03 2.21 2uueA1 PRO 271 HG3 -0.02 -0.00 0.09 -0.04 2.03 2.05 2uueA1 PRO 271 HD2 -0.20 0.07 0.22 -0.04 3.68 3.72 2uueA1 PRO 271 HD3 -0.86 0.48 0.37 -0.04 3.65 3.60 2uueA1 ASN 272 H -0.01 0.11 -0.22 -0.55 8.53 7.86 2uueA1 ASN 272 HA -0.01 0.09 0.60 -0.75 4.76 4.69 2uueA1 ASN 272 HB2 0.03 0.00 0.01 -0.04 2.88 2.88 2uueA1 ASN 272 HB3 0.02 0.04 0.03 -0.04 2.79 2.83 2uueA1 ASN 272 HD21 0.09 0.01 -0.00 -0.04 7.03 7.08 2uueA1 ASN 272 HD22 0.11 0.04 0.01 -0.04 7.74 7.86 2uueA1 LYS 273 H -0.08 0.36 -0.34 -0.55 8.42 7.81 2uueA1 LYS 273 HA -0.13 0.22 1.01 -0.75 4.32 4.67 2uueA1 LYS 273 HB2 -0.76 0.01 -0.02 -0.04 1.87 1.07 2uueA1 LYS 273 HB3 -0.53 -0.03 0.08 -0.04 1.79 1.28 2uueA1 LYS 273 HG2 -0.03 -0.10 -0.06 -0.04 1.46 1.24 2uueA1 LYS 273 HG3 -0.04 0.03 0.00 -0.04 1.46 1.41 2uueA1 LYS 273 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 2uueA1 LYS 273 HD3 -0.04 0.04 -0.55 -0.04 1.68 1.09 2uueA1 LYS 273 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 2uueA1 LYS 273 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2uueA1 ARG 274 H -0.05 0.15 -0.12 -0.55 8.46 7.89 2uueA1 ARG 274 HA 0.04 0.11 0.44 -0.75 4.34 4.18 2uueA1 ARG 274 HB2 0.08 0.07 -0.04 -0.04 1.90 1.98 2uueA1 ARG 274 HB3 0.05 -0.09 0.06 -0.04 1.80 1.79 2uueA1 ARG 274 HG2 0.11 0.02 0.01 -0.04 1.67 1.76 2uueA1 ARG 274 HG3 0.16 -0.04 -0.12 -0.04 1.67 1.63 2uueA1 ARG 274 HD2 0.17 -0.16 0.08 -0.04 3.22 3.27 2uueA1 ARG 274 HD3 0.30 0.09 0.01 -0.04 3.22 3.58 2uueA1 ILE 275 H 0.04 0.47 0.21 -0.55 8.25 8.42 2uueA1 ILE 275 HA 0.03 0.02 0.42 -0.75 4.18 3.89 2uueA1 ILE 275 HB 0.05 0.05 0.06 -0.04 1.89 2.01 2uueA1 ILE 275 HG12 0.08 0.08 -0.06 -0.04 1.49 1.55 2uueA1 ILE 275 HG13 0.07 -0.03 0.02 -0.04 1.21 1.23 2uueA1 ILE 275 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 2uueA1 ILE 275 HD13 0.12 0.01 -0.13 -0.04 0.88 0.83 2uueA1 SER 276 H 0.05 0.08 0.15 -0.55 8.46 8.20 2uueA1 SER 276 HA 0.08 0.16 0.67 -0.75 4.49 4.65 2uueA1 SER 276 HB2 0.08 -0.02 0.13 -0.04 3.95 4.10 2uueA1 SER 276 HB3 0.05 0.17 0.13 -0.04 3.93 4.23 2uueA1 ALA 277 H 0.14 0.17 0.13 -0.55 8.40 8.28 2uueA1 ALA 277 HA 0.06 0.12 0.32 -0.75 4.34 4.09 2uueA1 ALA 277 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 2uueA1 LYS 278 H 0.08 0.05 -0.09 -0.55 8.42 7.90 2uueA1 LYS 278 HA 0.04 0.12 0.41 -0.75 4.32 4.14 2uueA1 LYS 278 HB2 0.07 -0.07 0.12 -0.04 1.87 1.94 2uueA1 LYS 278 HB3 0.06 0.04 -0.01 -0.04 1.79 1.84 2uueA1 LYS 278 HG2 0.05 0.04 0.02 -0.04 1.46 1.53 2uueA1 LYS 278 HG3 0.05 0.01 0.04 -0.04 1.46 1.53 2uueA1 LYS 278 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 2uueA1 LYS 278 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 2uueA1 LYS 278 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 2uueA1 LYS 278 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 2uueA1 ALA 279 H 0.07 0.02 -0.26 -0.55 8.40 7.69 2uueA1 ALA 279 HA 0.09 0.09 0.41 -0.75 4.34 4.17 2uueA1 ALA 279 HB3 0.08 0.02 0.04 -0.04 1.41 1.50 2uueA1 ALA 280 H 0.11 0.51 -0.18 -0.55 8.40 8.29 2uueA1 ALA 280 HA 0.22 0.00 0.42 -0.75 4.34 4.22 2uueA1 ALA 280 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 2uueA1 LEU 281 H 0.12 0.37 -0.44 -0.55 8.37 7.88 2uueA1 LEU 281 HA 0.14 0.05 0.47 -0.75 4.35 4.26 2uueA1 LEU 281 HB2 0.06 0.20 0.07 -0.04 1.64 1.93 2uueA1 LEU 281 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 2uueA1 LEU 281 HG -0.06 0.09 -0.05 -0.04 1.64 1.58 2uueA1 LEU 281 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2uueA1 LEU 281 HD23 -0.48 -0.02 0.00 -0.04 0.89 0.35 2uueA1 ALA 282 H 0.17 0.24 -0.26 -0.55 8.40 8.01 2uueA1 ALA 282 HA 0.16 0.12 0.74 -0.75 4.34 4.60 2uueA1 ALA 282 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 2uueA1 HIS 283 H 0.43 0.42 -0.52 -0.55 8.41 8.20 2uueA1 HIS 283 HA 0.12 0.10 0.33 -0.75 4.63 4.42 2uueA1 HIS 283 HB2 0.20 0.11 0.19 -0.04 3.26 3.72 2uueA1 HIS 283 HB3 0.17 -0.06 0.10 -0.04 3.20 3.38 2uueA1 HIS 283 HD2 0.07 0.04 -0.01 -0.04 6.97 7.02 2uueA1 HIS 283 HE1 0.03 0.09 0.10 -0.04 7.75 7.92 2uueA1 PRO 284 HA 0.01 0.14 0.38 -0.51 4.44 4.46 2uueA1 PRO 284 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.13 2uueA1 PRO 284 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 2uueA1 PRO 284 HG2 -0.40 -0.02 0.07 -0.04 2.03 1.64 2uueA1 PRO 284 HG3 -0.18 0.06 0.08 -0.04 2.03 1.95 2uueA1 PRO 284 HD2 -0.95 0.06 0.22 -0.04 3.68 2.96 2uueA1 PRO 284 HD3 -0.18 0.27 0.20 -0.04 3.65 3.90 2uueA1 PHE 285 H 0.61 0.12 -0.43 -0.55 8.34 8.10 2uueA1 PHE 285 HA -0.06 -0.06 0.41 -0.75 4.62 4.17 2uueA1 PHE 285 HB2 -0.00 0.01 -0.15 -0.04 3.15 2.97 2uueA1 PHE 285 HB3 -0.53 0.11 -0.08 -0.04 3.06 2.52 2uueA1 PHE 285 HD2 -0.73 -0.05 -0.13 -0.04 7.28 6.33 2uueA1 PHE 285 HE2 -0.13 -0.01 -0.03 -0.04 7.38 7.16 2uueA1 PHE 285 HZ 0.11 0.04 -0.05 -0.04 7.32 7.37 2uueA1 PHE 286 H 0.05 0.71 -0.37 -0.55 8.34 8.18 2uueA1 PHE 286 HA -0.31 0.09 0.42 -0.75 4.62 4.06 2uueA1 PHE 286 HB2 -0.03 0.23 0.04 -0.04 3.15 3.35 2uueA1 PHE 286 HB3 -0.56 -0.03 0.15 -0.04 3.06 2.58 2uueA1 PHE 286 HD2 0.01 0.08 0.01 -0.04 7.28 7.34 2uueA1 PHE 286 HE2 0.16 0.09 -0.04 -0.04 7.38 7.55 2uueA1 PHE 286 HZ 0.07 -0.04 -0.20 -0.04 7.32 7.11 2uueA1 GLN 287 H -0.08 0.41 -0.51 -0.55 8.47 7.75 2uueA1 GLN 287 HA -0.03 0.09 0.28 -0.75 4.36 3.94 2uueA1 GLN 287 HB2 -0.04 0.20 0.17 -0.04 2.15 2.43 2uueA1 GLN 287 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 2uueA1 GLN 287 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 2uueA1 GLN 287 HG3 -0.01 0.04 0.05 -0.04 2.39 2.42 2uueA1 GLN 287 HE21 -0.02 -0.05 0.05 -0.04 6.97 6.90 2uueA1 GLN 287 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.68 2uueA1 ASP 288 H -0.14 0.13 -0.15 -0.55 8.40 7.69 2uueA1 ASP 288 HA -0.08 0.23 0.72 -0.75 4.63 4.75 2uueA1 ASP 288 HB2 -0.08 -0.01 0.16 -0.04 2.71 2.73 2uueA1 ASP 288 HB3 -0.07 -0.02 0.01 -0.04 2.70 2.58 2uueA1 VAL 289 H -0.16 0.36 -0.55 -0.55 8.24 7.34 2uueA1 VAL 289 HA -0.14 -0.03 0.44 -0.75 4.13 3.64 2uueA1 VAL 289 HB -0.24 -0.03 0.05 -0.04 2.12 1.86 2uueA1 VAL 289 HG13 -0.51 0.02 -0.05 -0.04 0.97 0.39 2uueA1 VAL 289 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.71 2uueA1 THR 290 H -0.07 0.10 0.19 -0.55 8.28 7.95 2uueA1 THR 290 HA -0.04 0.21 0.73 -0.75 4.39 4.55 2uueA1 THR 290 HB -0.02 -0.16 0.11 -0.04 4.32 4.21 2uueA1 THR 290 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.01 2uueA1 LYS 291 H -0.01 0.11 -0.01 -0.55 8.42 7.96 2uueA1 LYS 291 HA 0.01 0.25 0.91 -0.75 4.32 4.73 2uueA1 LYS 291 HB2 0.02 -0.05 -0.08 -0.04 1.87 1.73 2uueA1 LYS 291 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 2uueA1 LYS 291 HG2 0.03 0.12 -0.03 -0.04 1.46 1.54 2uueA1 LYS 291 HG3 0.05 0.05 -0.00 -0.04 1.46 1.52 2uueA1 LYS 291 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 2uueA1 LYS 291 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2uueA1 LYS 291 HE2 0.05 0.10 -0.30 -0.04 2.99 2.80 2uueA1 LYS 291 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.83 2uueA1 PRO 292 HA -0.01 0.03 0.54 -0.51 4.44 4.48 2uueA1 PRO 292 HB2 -0.05 0.03 -0.20 -0.04 2.28 2.02 2uueA1 PRO 292 HB3 -0.02 0.01 0.00 -0.04 2.02 1.97 2uueA1 PRO 292 HG2 -0.07 -0.03 -0.41 -0.04 2.03 1.48 2uueA1 PRO 292 HG3 -0.04 -0.01 -0.14 -0.04 2.03 1.80 2uueA1 PRO 292 HD2 -0.06 0.17 0.04 -0.04 3.68 3.79 2uueA1 PRO 292 HD3 -0.03 0.01 -0.76 -0.04 3.65 2.82 2uueA1 VAL 293 H -0.00 0.09 0.11 -0.55 8.24 7.88 2uueA1 VAL 293 HA 0.01 0.17 0.71 -0.75 4.13 4.27 2uueA1 VAL 293 HB 0.02 0.20 0.07 -0.04 2.12 2.37 2uueA1 VAL 293 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2uueA1 VAL 293 HG23 0.02 0.02 -0.16 -0.04 0.95 0.80 2uueA1 PRO 294 HA 0.17 0.06 0.50 -0.51 4.44 4.66 2uueA1 PRO 294 HB2 -0.19 0.02 -0.26 -0.04 2.28 1.81 2uueA1 PRO 294 HB3 -0.23 0.03 -0.04 -0.04 2.02 1.73 2uueA1 PRO 294 HG2 -0.04 -0.04 -0.01 -0.04 2.03 1.90 2uueA1 PRO 294 HG3 -0.14 0.06 -0.02 -0.04 2.03 1.89 2uueA1 PRO 294 HD2 0.02 0.10 0.11 -0.04 3.68 3.86 2uueA1 PRO 294 HD3 0.03 0.18 0.09 -0.04 3.65 3.91 2uueA1 HIS 295 H 0.28 0.16 0.09 -0.55 8.41 8.39 2uueA1 HIS 295 HA 0.07 0.10 0.82 -0.75 4.63 4.87 2uueA1 HIS 295 HB2 0.07 -0.01 0.13 -0.04 3.26 3.41 2uueA1 HIS 295 HB3 0.10 0.02 0.19 -0.04 3.20 3.47 2uueA1 HIS 295 HD2 0.04 -0.01 0.01 -0.04 6.97 6.97 2uueA1 HIS 295 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 2uueA1 LEU 296 H 0.15 0.21 -0.14 -0.55 8.37 8.05 2uueA1 LEU 296 HA 0.19 0.15 0.18 -0.75 4.35 4.11 2uueA1 LEU 296 HB2 0.07 0.04 0.01 -0.04 1.64 1.72 2uueA1 LEU 296 HB3 0.13 -0.00 -0.01 -0.04 1.64 1.72 2uueA1 LEU 296 HG 0.53 -0.03 -0.13 -0.04 1.64 1.97 2uueA1 LEU 296 HD13 -0.14 -0.01 -0.24 -0.04 0.93 0.50 2uueA1 LEU 296 HD23 0.06 0.04 -0.15 -0.04 0.89 0.80