============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 4 1.000 47.088 39.235 22.876 -99.200 -91.000 HIS 7 0.900 39.713 42.079 23.798 -99.200 -91.000 HIS 14 0.900 27.933 33.991 14.268 -99.200 -91.000 PHE 19 1.000 19.281 37.446 13.519 -99.200 -91.000 PHE 22 1.000 17.976 41.239 1.741 -99.200 -91.000 TRP 31 1.040 22.957 35.906 8.150 -99.200 -91.000 TRP6 31 1.020 22.202 33.706 7.787 -99.200 -91.000 HIS 43 0.900 6.787 47.893 3.050 -99.200 -91.000 PHE 47 1.000 12.284 43.654 1.249 -99.200 -91.000 TYR 91 0.840 28.765 51.046 5.113 -99.200 -91.000 TRP 97 1.040 37.038 44.331 -1.799 -99.200 -91.000 TRP6 97 1.020 35.959 46.384 -1.324 -99.200 -91.000 PHE 112 1.000 16.999 45.370 5.366 -99.200 -91.000 TYR 117 0.840 32.821 44.449 2.196 -99.200 -91.000 HIS 120 0.900 39.441 49.491 11.427 -99.200 -91.000 TYR 124 0.840 54.823 50.878 11.442 -99.200 -91.000 HIS 132 0.900 57.671 54.607 21.117 -99.200 -91.000 TRP 134 1.040 51.640 58.853 15.966 -99.200 -91.000 TRP6 134 1.020 51.461 60.607 17.555 -99.200 -91.000 TYR 192 0.840 34.049 42.075 13.249 -99.200 -91.000 PHE 205 1.000 38.998 44.746 2.437 -99.200 -91.000 TYR 207 0.840 44.788 49.849 3.298 -99.200 -91.000 PHE 215 1.000 51.151 62.824 10.817 -99.200 -91.000 HIS 218 0.900 48.175 68.454 14.236 -99.200 -91.000 PHE 226 1.000 44.550 61.513 16.270 -99.200 -91.000 TRP 228 1.040 49.652 55.099 24.761 -99.200 -91.000 TRP6 228 1.020 47.947 53.625 25.498 -99.200 -91.000 PHE 243 1.000 43.672 50.135 22.030 -99.200 -91.000 PHE 245 1.000 32.689 46.441 17.843 -99.200 -91.000 PHE 254 1.000 51.690 46.995 14.421 -99.200 -91.000 HIS 258 0.900 54.558 45.469 12.198 -99.200 -91.000 TYR 269 0.840 50.840 32.316 16.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dupA1 SER 0 HA -0.04 0.03 0.19 -0.75 4.49 3.91 3dupA1 SER 0 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 3dupA1 SER 0 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 3dupA1 LEU 1 H -0.05 0.16 0.12 -0.55 8.37 8.06 3dupA1 LEU 1 HA -0.12 0.03 0.71 -0.75 4.35 4.21 3dupA1 LEU 1 HB2 -0.05 0.03 0.02 -0.04 1.64 1.60 3dupA1 LEU 1 HB3 -0.14 0.07 -0.02 -0.04 1.64 1.51 3dupA1 LEU 1 HG -0.04 -0.02 -0.07 -0.04 1.64 1.47 3dupA1 LEU 1 HD13 0.02 0.05 -0.21 -0.04 0.93 0.75 3dupA1 LEU 1 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 3dupA1 SER 2 H -0.22 0.24 0.21 -0.55 8.46 8.14 3dupA1 SER 2 HA -0.20 0.25 0.61 -0.75 4.49 4.40 3dupA1 SER 2 HB2 -0.08 -0.11 0.12 -0.04 3.95 3.83 3dupA1 SER 2 HB3 -0.09 0.22 -0.21 -0.04 3.93 3.81 3dupA1 PHE 3 H -0.25 0.18 0.15 -0.55 8.34 7.86 3dupA1 PHE 3 HA 0.13 0.16 0.44 -0.75 4.62 4.59 3dupA1 PHE 3 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 3dupA1 PHE 3 HB3 0.02 0.03 -0.03 -0.04 3.06 3.03 3dupA1 PHE 3 HD2 0.06 0.04 -0.07 -0.04 7.28 7.26 3dupA1 PHE 3 HE2 0.03 0.06 -0.04 -0.04 7.38 7.40 3dupA1 PHE 3 HZ 0.03 0.00 -0.09 -0.04 7.32 7.21 3dupA1 LEU 4 H 0.11 0.10 -0.13 -0.55 8.37 7.91 3dupA1 LEU 4 HA 0.07 0.09 0.27 -0.75 4.35 4.03 3dupA1 LEU 4 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 3dupA1 LEU 4 HB3 0.03 0.01 0.01 -0.04 1.64 1.64 3dupA1 LEU 4 HG 0.01 0.04 -0.25 -0.04 1.64 1.40 3dupA1 LEU 4 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.81 3dupA1 LEU 4 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3dupA1 LYS 5 H -0.03 0.07 -0.31 -0.55 8.42 7.60 3dupA1 LYS 5 HA -0.02 0.04 0.33 -0.75 4.32 3.91 3dupA1 LYS 5 HB2 -0.08 0.00 0.06 -0.04 1.87 1.82 3dupA1 LYS 5 HB3 -0.18 0.04 0.09 -0.04 1.79 1.69 3dupA1 LYS 5 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 3dupA1 LYS 5 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.40 3dupA1 LYS 5 HD2 -0.08 0.20 0.09 -0.04 1.69 1.86 3dupA1 LYS 5 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.48 3dupA1 LYS 5 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 3dupA1 LYS 5 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 3dupA1 HIS 6 H -0.05 0.40 -0.23 -0.55 8.41 7.98 3dupA1 HIS 6 HA 0.03 0.04 0.45 -0.75 4.63 4.39 3dupA1 HIS 6 HB2 0.07 0.16 0.13 -0.04 3.26 3.58 3dupA1 HIS 6 HB3 0.03 -0.06 -0.06 -0.04 3.20 3.07 3dupA1 HIS 6 HD2 0.15 -0.10 -0.10 -0.04 6.97 6.88 3dupA1 HIS 6 HE1 0.08 -0.02 0.05 -0.04 7.75 7.80 3dupA1 VAL 7 H 0.11 0.38 -0.18 -0.55 8.24 8.00 3dupA1 VAL 7 HA 0.03 0.04 0.39 -0.75 4.13 3.83 3dupA1 VAL 7 HB 0.04 0.05 0.14 -0.04 2.12 2.31 3dupA1 VAL 7 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 3dupA1 VAL 7 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 3dupA1 GLN 8 H 0.03 0.59 -0.07 -0.55 8.47 8.47 3dupA1 GLN 8 HA 0.01 0.03 0.36 -0.75 4.36 4.00 3dupA1 GLN 8 HB2 -0.00 0.06 0.13 -0.04 2.15 2.30 3dupA1 GLN 8 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.91 3dupA1 GLN 8 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 3dupA1 GLN 8 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 3dupA1 GLN 8 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 3dupA1 GLN 8 HE22 -0.00 -0.00 -0.06 -0.04 7.69 7.59 3dupA1 ASP 9 H 0.03 0.57 -0.15 -0.55 8.40 8.30 3dupA1 ASP 9 HA 0.00 -0.01 0.40 -0.75 4.63 4.27 3dupA1 ASP 9 HB2 0.08 0.15 0.20 -0.04 2.71 3.09 3dupA1 ASP 9 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 3dupA1 CYS 10 H 0.02 0.47 -0.22 -0.55 8.50 8.22 3dupA1 CYS 10 HA -0.04 0.06 0.41 -0.75 4.58 4.25 3dupA1 CYS 10 HB2 -0.08 0.14 0.10 -0.04 2.97 3.09 3dupA1 CYS 10 HB3 -0.42 -0.11 0.09 -0.04 2.97 2.49 3dupA1 ASN 11 H 0.04 0.32 -0.61 -0.55 8.53 7.72 3dupA1 ASN 11 HA 0.18 0.20 0.88 -0.75 4.76 5.27 3dupA1 ASN 11 HB2 0.05 0.05 0.11 -0.04 2.88 3.05 3dupA1 ASN 11 HB3 0.07 -0.12 0.22 -0.04 2.79 2.92 3dupA1 ASN 11 HD21 0.10 0.22 0.14 -0.04 7.03 7.44 3dupA1 ASN 11 HD22 0.06 0.17 0.01 -0.04 7.74 7.94 3dupA1 THR 12 H 0.03 0.34 -0.16 -0.55 8.28 7.94 3dupA1 THR 12 HA -0.12 0.00 0.82 -0.75 4.39 4.34 3dupA1 THR 12 HB -0.02 0.12 0.22 -0.04 4.32 4.60 3dupA1 THR 12 HG23 -0.05 -0.05 -0.07 -0.04 1.22 1.01 3dupA1 HIS 13 H -0.39 0.24 0.31 -0.55 8.41 8.03 3dupA1 HIS 13 HA -0.08 0.15 0.59 -0.75 4.63 4.55 3dupA1 HIS 13 HB2 -0.23 -0.16 -0.16 -0.04 3.26 2.67 3dupA1 HIS 13 HB3 -0.11 0.27 -0.85 -0.04 3.20 2.47 3dupA1 HIS 13 HD2 -0.24 -0.18 -0.28 -0.04 6.97 6.22 3dupA1 HIS 13 HE1 -0.02 -0.10 -0.02 -0.04 7.75 7.56 3dupA1 ASP 14 H -0.01 0.32 0.05 -0.55 8.40 8.21 3dupA1 ASP 14 HA -0.05 0.11 0.79 -0.75 4.63 4.73 3dupA1 ASP 14 HB2 -0.02 0.11 -0.11 -0.04 2.71 2.64 3dupA1 ASP 14 HB3 0.03 0.03 0.13 -0.04 2.70 2.85 3dupA1 LEU 15 H -0.08 0.23 0.06 -0.55 8.37 8.03 3dupA1 LEU 15 HA -0.26 0.17 0.54 -0.75 4.35 4.05 3dupA1 LEU 15 HB2 -0.31 0.01 0.04 -0.04 1.64 1.34 3dupA1 LEU 15 HB3 -0.69 0.03 0.08 -0.04 1.64 1.02 3dupA1 LEU 15 HG -0.38 -0.03 -0.18 -0.04 1.64 1.01 3dupA1 LEU 15 HD13 -0.81 0.02 -0.07 -0.04 0.93 0.03 3dupA1 LEU 15 HD23 -1.69 0.02 -0.14 -0.04 0.89 -0.96 3dupA1 SER 16 H 0.04 0.07 -0.36 -0.55 8.46 7.67 3dupA1 SER 16 HA 0.04 0.12 0.20 -0.75 4.49 4.10 3dupA1 SER 16 HB2 0.02 0.03 0.07 -0.04 3.95 4.04 3dupA1 SER 16 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 3dupA1 ASN 17 H 0.15 0.13 -0.27 -0.55 8.53 8.00 3dupA1 ASN 17 HA -0.04 0.20 0.83 -0.75 4.76 4.99 3dupA1 ASN 17 HB2 -0.05 -0.01 0.03 -0.04 2.88 2.81 3dupA1 ASN 17 HB3 -0.21 0.06 0.05 -0.04 2.79 2.65 3dupA1 ASN 17 HD21 -0.10 -0.05 0.08 -0.04 7.03 6.92 3dupA1 ASN 17 HD22 -0.07 0.09 0.08 -0.04 7.74 7.80 3dupA1 PHE 18 H 0.23 0.51 -0.39 -0.55 8.34 8.14 3dupA1 PHE 18 HA 0.06 0.10 0.90 -0.75 4.62 4.93 3dupA1 PHE 18 HB2 -0.04 0.11 -0.04 -0.04 3.15 3.13 3dupA1 PHE 18 HB3 0.25 -0.01 -0.19 -0.04 3.06 3.07 3dupA1 PHE 18 HD2 0.02 -0.10 -0.44 -0.04 7.28 6.72 3dupA1 PHE 18 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.30 3dupA1 PHE 18 HZ -0.03 0.08 -0.12 -0.04 7.32 7.21 3dupA1 VAL 19 H 0.28 0.71 0.24 -0.55 8.24 8.92 3dupA1 VAL 19 HA 0.30 0.22 0.85 -0.75 4.13 4.75 3dupA1 VAL 19 HB 0.14 0.01 -0.34 -0.04 2.12 1.89 3dupA1 VAL 19 HG13 0.09 0.01 -0.22 -0.04 0.97 0.82 3dupA1 VAL 19 HG23 0.09 0.02 -0.19 -0.04 0.95 0.83 3dupA1 ARG 20 H 0.20 0.28 0.21 -0.55 8.46 8.60 3dupA1 ARG 20 HA -0.35 0.00 0.58 -0.75 4.34 3.81 3dupA1 ARG 20 HB2 -0.01 0.00 0.16 -0.04 1.90 2.00 3dupA1 ARG 20 HB3 -0.23 0.00 0.01 -0.04 1.80 1.53 3dupA1 ARG 20 HG2 -0.57 0.06 0.07 -0.04 1.67 1.19 3dupA1 ARG 20 HG3 0.18 0.01 0.14 -0.04 1.67 1.95 3dupA1 ARG 20 HD2 0.07 0.00 0.05 -0.04 3.22 3.29 3dupA1 ARG 20 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.07 3dupA1 PHE 21 H -0.12 0.73 0.13 -0.55 8.34 8.52 3dupA1 PHE 21 HA 0.04 0.28 0.95 -0.75 4.62 5.13 3dupA1 PHE 21 HB2 0.11 0.03 -0.14 -0.04 3.15 3.11 3dupA1 PHE 21 HB3 -0.00 -0.09 -0.06 -0.04 3.06 2.87 3dupA1 PHE 21 HD2 0.16 0.15 -0.06 -0.04 7.28 7.49 3dupA1 PHE 21 HE2 0.16 -0.01 -0.15 -0.04 7.38 7.33 3dupA1 PHE 21 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.24 3dupA1 VAL 22 H 0.10 0.72 0.31 -0.55 8.24 8.81 3dupA1 VAL 22 HA -0.25 0.26 0.87 -0.75 4.13 4.26 3dupA1 VAL 22 HB -0.01 0.01 -0.03 -0.04 2.12 2.05 3dupA1 VAL 22 HG13 -0.06 -0.03 -0.40 -0.04 0.97 0.43 3dupA1 VAL 22 HG23 -0.07 -0.00 -0.40 -0.04 0.95 0.44 3dupA1 ILE 23 H -0.23 0.75 0.24 -0.55 8.25 8.46 3dupA1 ILE 23 HA -0.12 0.12 0.89 -0.75 4.18 4.32 3dupA1 ILE 23 HB -0.18 0.03 0.09 -0.04 1.89 1.79 3dupA1 ILE 23 HG12 -0.23 0.03 -0.06 -0.04 1.49 1.18 3dupA1 ILE 23 HG13 -0.62 -0.07 -0.35 -0.04 1.21 0.13 3dupA1 ILE 23 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.73 3dupA1 ILE 23 HD13 -0.16 0.02 -0.11 -0.04 0.88 0.59 3dupA1 GLU 24 H -0.06 0.24 0.06 -0.55 8.60 8.30 3dupA1 GLU 24 HA -0.04 0.04 0.31 -0.75 4.29 3.85 3dupA1 GLU 24 HB2 -0.05 0.10 0.04 -0.04 2.09 2.14 3dupA1 GLU 24 HB3 -0.04 0.00 0.17 -0.04 1.99 2.08 3dupA1 GLU 24 HG2 -0.05 -0.06 -0.10 -0.04 2.34 2.09 3dupA1 GLU 24 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.25 3dupA1 GLY 25 H -0.04 0.05 -0.31 -0.55 8.43 7.58 3dupA1 GLY 25 HA2 -0.03 -0.03 0.19 -0.51 4.01 3.63 3dupA1 GLY 25 HA3 -0.03 0.10 0.29 -0.51 4.01 3.86 3dupA1 ARG 26 H -0.08 0.52 -0.53 -0.55 8.46 7.81 3dupA1 ARG 26 HA -0.07 0.12 0.87 -0.75 4.34 4.51 3dupA1 ARG 26 HB2 -0.09 0.10 0.09 -0.04 1.90 1.96 3dupA1 ARG 26 HB3 -0.07 0.01 -0.04 -0.04 1.80 1.65 3dupA1 ARG 26 HG2 -0.05 0.18 -0.06 -0.04 1.67 1.69 3dupA1 ARG 26 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 3dupA1 ARG 26 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.11 3dupA1 ARG 26 HD3 -0.04 0.09 -0.10 -0.04 3.22 3.12 3dupA1 ARG 27 H -0.10 0.16 0.12 -0.55 8.46 8.08 3dupA1 ARG 27 HA -0.21 0.08 0.65 -0.75 4.34 4.10 3dupA1 ARG 27 HB2 -0.18 -0.04 0.09 -0.04 1.90 1.72 3dupA1 ARG 27 HB3 -0.20 0.02 0.17 -0.04 1.80 1.75 3dupA1 ARG 27 HG2 -0.50 0.04 0.02 -0.04 1.67 1.19 3dupA1 ARG 27 HG3 -0.44 -0.14 0.05 -0.04 1.67 1.11 3dupA1 ARG 27 HD2 -1.93 0.08 0.04 -0.04 3.22 1.37 3dupA1 ARG 27 HD3 -0.58 -0.06 0.03 -0.04 3.22 2.56 3dupA1 VAL 28 H -0.30 0.63 0.47 -0.55 8.24 8.50 3dupA1 VAL 28 HA -0.12 0.25 1.04 -0.75 4.13 4.55 3dupA1 VAL 28 HB -0.08 -0.03 0.05 -0.04 2.12 2.01 3dupA1 VAL 28 HG13 -0.13 0.00 -0.34 -0.04 0.97 0.47 3dupA1 VAL 28 HG23 -0.46 -0.00 -0.17 -0.04 0.95 0.28 3dupA1 GLY 29 H -0.25 0.22 0.30 -0.55 8.43 8.15 3dupA1 GLY 29 HA2 -0.06 0.36 0.28 -0.51 4.01 4.07 3dupA1 GLY 29 HA3 0.23 0.22 0.38 -0.51 4.01 4.34 3dupA1 TRP 30 H 0.28 0.58 0.17 -0.55 7.97 8.44 3dupA1 TRP 30 HA 0.15 0.11 0.73 -0.75 4.62 4.87 3dupA1 TRP 30 HB2 -0.09 -0.02 -0.02 -0.04 3.23 3.06 3dupA1 TRP 30 HB3 0.01 -0.04 -0.15 -0.04 3.23 3.01 3dupA1 TRP 30 HD1 -0.09 0.11 -0.10 -0.04 7.22 7.10 3dupA1 TRP 30 HE1 -0.09 0.04 -0.12 -0.04 10.20 10.00 3dupA1 TRP 30 HE3 0.10 0.00 -0.40 -0.04 7.59 7.26 3dupA1 TRP 30 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.34 3dupA1 TRP 30 HZ3 0.06 -0.01 -0.08 -0.04 7.13 7.06 3dupA1 TRP 30 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.12 3dupA1 VAL 31 H 0.37 0.70 0.22 -0.55 8.24 8.99 3dupA1 VAL 31 HA 0.08 0.29 0.87 -0.75 4.13 4.62 3dupA1 VAL 31 HB 0.03 -0.03 0.00 -0.04 2.12 2.08 3dupA1 VAL 31 HG13 -0.22 0.04 -0.16 -0.04 0.97 0.59 3dupA1 VAL 31 HG23 -0.21 0.02 -0.15 -0.04 0.95 0.56 3dupA1 ARG 32 H -0.05 0.25 0.18 -0.55 8.46 8.29 3dupA1 ARG 32 HA -0.71 0.20 0.54 -0.75 4.34 3.61 3dupA1 ARG 32 HB2 -0.28 0.14 0.20 -0.04 1.90 1.92 3dupA1 ARG 32 HB3 -0.23 -0.22 0.13 -0.04 1.80 1.43 3dupA1 ARG 32 HG2 -0.38 -0.11 0.15 -0.04 1.67 1.29 3dupA1 ARG 32 HG3 -1.02 0.07 0.06 -0.04 1.67 0.73 3dupA1 ARG 32 HD2 -0.19 0.01 0.05 -0.04 3.22 3.05 3dupA1 ARG 32 HD3 -0.21 -0.03 0.04 -0.04 3.22 2.98 3dupA1 LYS 33 H -0.24 0.78 0.38 -0.55 8.42 8.78 3dupA1 LYS 33 HA -0.06 0.07 0.41 -0.75 4.32 3.98 3dupA1 LYS 33 HB2 -0.10 -0.00 0.16 -0.04 1.87 1.89 3dupA1 LYS 33 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.65 3dupA1 LYS 33 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.36 3dupA1 LYS 33 HG3 -0.03 0.04 -0.27 -0.04 1.46 1.16 3dupA1 LYS 33 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 3dupA1 LYS 33 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.56 3dupA1 LYS 33 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 3dupA1 LYS 33 HE3 0.04 0.09 -0.15 -0.04 2.99 2.93 3dupA1 ALA 34 H -0.13 0.15 -0.08 -0.55 8.40 7.79 3dupA1 ALA 34 HA -0.06 0.08 0.48 -0.75 4.34 4.08 3dupA1 ALA 34 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 3dupA1 LEU 35 H -0.14 0.13 -0.27 -0.55 8.37 7.55 3dupA1 LEU 35 HA -0.12 0.06 0.46 -0.75 4.35 4.00 3dupA1 LEU 35 HB2 -0.16 0.05 0.11 -0.04 1.64 1.60 3dupA1 LEU 35 HB3 -0.19 0.10 0.12 -0.04 1.64 1.63 3dupA1 LEU 35 HG -0.33 -0.04 -0.22 -0.04 1.64 1.01 3dupA1 LEU 35 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 3dupA1 LEU 35 HD23 -0.42 0.01 0.05 -0.04 0.89 0.49 3dupA1 ALA 36 H -0.11 0.54 -0.24 -0.55 8.40 8.04 3dupA1 ALA 36 HA -0.15 -0.01 0.33 -0.75 4.34 3.76 3dupA1 ALA 36 HB3 -0.04 0.06 -0.01 -0.04 1.41 1.38 3dupA1 GLN 37 H -0.06 0.42 -0.32 -0.55 8.47 7.97 3dupA1 GLN 37 HA -0.02 0.03 0.40 -0.75 4.36 4.01 3dupA1 GLN 37 HB2 -0.04 0.22 0.16 -0.04 2.15 2.45 3dupA1 GLN 37 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.93 3dupA1 GLN 37 HG2 -0.03 0.16 0.03 -0.04 2.40 2.52 3dupA1 GLN 37 HG3 -0.02 -0.04 0.00 -0.04 2.39 2.29 3dupA1 GLN 37 HE21 0.00 -0.02 -0.12 -0.04 6.97 6.80 3dupA1 GLN 37 HE22 -0.01 0.06 -0.11 -0.04 7.69 7.58 3dupA1 ARG 38 H -0.06 0.36 -0.22 -0.55 8.46 7.99 3dupA1 ARG 38 HA 0.01 0.00 0.51 -0.75 4.34 4.10 3dupA1 ARG 38 HB2 -0.07 0.00 0.14 -0.04 1.90 1.93 3dupA1 ARG 38 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 3dupA1 ARG 38 HG2 -0.05 0.00 0.08 -0.04 1.67 1.67 3dupA1 ARG 38 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 3dupA1 ARG 38 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3dupA1 ARG 38 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 3dupA1 LEU 39 H -0.09 0.54 -0.17 -0.55 8.37 8.10 3dupA1 LEU 39 HA 0.02 0.02 0.38 -0.75 4.35 4.02 3dupA1 LEU 39 HB2 -0.23 0.16 0.08 -0.04 1.64 1.61 3dupA1 LEU 39 HB3 -0.57 -0.06 -0.03 -0.04 1.64 0.93 3dupA1 LEU 39 HG -0.30 0.20 -0.07 -0.04 1.64 1.43 3dupA1 LEU 39 HD13 -0.71 -0.01 -0.11 -0.04 0.93 0.05 3dupA1 LEU 39 HD23 -0.41 -0.02 -0.08 -0.04 0.89 0.34 3dupA1 LYS 40 H 0.01 0.40 -0.35 -0.55 8.42 7.92 3dupA1 LYS 40 HA 0.09 0.02 0.39 -0.75 4.32 4.07 3dupA1 LYS 40 HB2 0.02 0.11 0.14 -0.04 1.87 2.09 3dupA1 LYS 40 HB3 0.02 0.11 0.00 -0.04 1.79 1.88 3dupA1 LYS 40 HG2 0.04 -0.05 0.06 -0.04 1.46 1.47 3dupA1 LYS 40 HG3 0.04 -0.04 0.07 -0.04 1.46 1.50 3dupA1 LYS 40 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3dupA1 LYS 40 HD3 0.02 -0.05 0.00 -0.04 1.68 1.62 3dupA1 LYS 40 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 3dupA1 LYS 40 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 3dupA1 ALA 41 H 0.07 0.38 -0.45 -0.55 8.40 7.86 3dupA1 ALA 41 HA -0.01 0.03 0.52 -0.75 4.34 4.13 3dupA1 ALA 41 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 3dupA1 HIS 42 H 0.26 0.53 -0.47 -0.55 8.41 8.17 3dupA1 HIS 42 HA 0.08 0.13 0.97 -0.75 4.63 5.06 3dupA1 HIS 42 HB2 0.31 0.16 0.25 -0.04 3.26 3.94 3dupA1 HIS 42 HB3 0.17 -0.13 0.21 -0.04 3.20 3.41 3dupA1 HIS 42 HD2 0.06 0.16 -0.01 -0.04 6.97 7.14 3dupA1 HIS 42 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 3dupA1 GLY 43 H 0.06 0.29 -0.28 -0.55 8.43 7.96 3dupA1 GLY 43 HA2 0.12 0.31 0.38 -0.51 4.01 4.30 3dupA1 GLY 43 HA3 0.06 0.02 0.34 -0.51 4.01 3.93 3dupA1 ARG 44 H 0.07 0.08 -0.40 -0.55 8.46 7.66 3dupA1 ARG 44 HA 0.02 0.10 0.55 -0.75 4.34 4.26 3dupA1 ARG 44 HB2 0.04 0.01 0.01 -0.04 1.90 1.91 3dupA1 ARG 44 HB3 0.01 -0.00 0.07 -0.04 1.80 1.84 3dupA1 ARG 44 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 3dupA1 ARG 44 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 3dupA1 ARG 44 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 3dupA1 ARG 44 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 3dupA1 VAL 45 H 0.06 0.41 -0.15 -0.55 8.24 8.01 3dupA1 VAL 45 HA -0.16 0.12 0.91 -0.75 4.13 4.24 3dupA1 VAL 45 HB -0.13 0.12 0.10 -0.04 2.12 2.17 3dupA1 VAL 45 HG13 -0.72 -0.01 -0.12 -0.04 0.97 0.08 3dupA1 VAL 45 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 3dupA1 PHE 46 H 0.16 0.48 0.19 -0.55 8.34 8.63 3dupA1 PHE 46 HA 0.09 0.24 1.00 -0.75 4.62 5.20 3dupA1 PHE 46 HB2 0.08 0.14 -0.05 -0.04 3.15 3.28 3dupA1 PHE 46 HB3 0.08 -0.02 -0.21 -0.04 3.06 2.87 3dupA1 PHE 46 HD2 0.12 0.06 -0.12 -0.04 7.28 7.30 3dupA1 PHE 46 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 3dupA1 PHE 46 HZ -0.08 -0.01 -0.05 -0.04 7.32 7.14 3dupA1 ASP 47 H 0.18 0.76 0.23 -0.55 8.40 9.03 3dupA1 ASP 47 HA 0.11 0.16 0.86 -0.75 4.63 5.01 3dupA1 ASP 47 HB2 0.09 -0.05 0.12 -0.04 2.71 2.82 3dupA1 ASP 47 HB3 0.07 -0.01 -0.01 -0.04 2.70 2.71 3dupA1 VAL 48 H 0.09 0.24 0.08 -0.55 8.24 8.10 3dupA1 VAL 48 HA 0.09 0.26 1.11 -0.75 4.13 4.83 3dupA1 VAL 48 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 3dupA1 VAL 48 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 3dupA1 VAL 48 HG23 0.06 0.02 -0.27 -0.04 0.95 0.73 3dupA1 THR 49 H 0.06 0.70 0.32 -0.55 8.28 8.81 3dupA1 THR 49 HA 0.04 0.22 0.86 -0.75 4.39 4.75 3dupA1 THR 49 HB 0.04 -0.13 0.19 -0.04 4.32 4.39 3dupA1 THR 49 HG23 0.04 0.02 -0.14 -0.04 1.22 1.11 3dupA1 ARG 50 H 0.03 0.14 0.15 -0.55 8.46 8.23 3dupA1 ARG 50 HA 0.03 0.13 0.41 -0.75 4.34 4.16 3dupA1 ARG 50 HB2 0.03 -0.00 0.14 -0.04 1.90 2.02 3dupA1 ARG 50 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 3dupA1 ARG 50 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 3dupA1 ARG 50 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 3dupA1 ARG 50 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 3dupA1 ARG 50 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 3dupA1 ASP 51 H 0.05 -0.05 -0.23 -0.55 8.40 7.63 3dupA1 ASP 51 HA 0.08 0.29 0.85 -0.75 4.63 5.09 3dupA1 ASP 51 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.68 3dupA1 ASP 51 HB3 0.07 0.02 0.09 -0.04 2.70 2.85 3dupA1 ALA 52 H 0.07 0.15 -0.15 -0.55 8.40 7.92 3dupA1 ALA 52 HA 0.10 0.17 0.75 -0.75 4.34 4.60 3dupA1 ALA 52 HB3 0.06 0.02 -0.21 -0.04 1.41 1.24 3dupA1 VAL 53 H 0.15 0.78 0.24 -0.55 8.24 8.86 3dupA1 VAL 53 HA 0.14 0.20 0.88 -0.75 4.13 4.60 3dupA1 VAL 53 HB 0.22 -0.00 0.17 -0.04 2.12 2.46 3dupA1 VAL 53 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.81 3dupA1 VAL 53 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 3dupA1 LEU 54 H 0.20 0.87 0.25 -0.55 8.37 9.14 3dupA1 LEU 54 HA 0.15 0.19 1.02 -0.75 4.35 4.96 3dupA1 LEU 54 HB2 0.10 0.05 0.09 -0.04 1.64 1.83 3dupA1 LEU 54 HB3 0.08 0.05 -0.10 -0.04 1.64 1.62 3dupA1 LEU 54 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 3dupA1 LEU 54 HD13 0.06 0.00 -0.29 -0.04 0.93 0.66 3dupA1 LEU 54 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 3dupA1 LEU 55 H 0.13 0.57 0.33 -0.55 8.37 8.86 3dupA1 LEU 55 HA 0.03 0.17 0.79 -0.75 4.35 4.58 3dupA1 LEU 55 HB2 0.14 0.01 0.16 -0.04 1.64 1.91 3dupA1 LEU 55 HB3 -0.02 -0.09 0.17 -0.04 1.64 1.67 3dupA1 LEU 55 HG -0.09 0.08 0.07 -0.04 1.64 1.65 3dupA1 LEU 55 HD13 -0.28 0.05 0.09 -0.04 0.93 0.74 3dupA1 LEU 55 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 3dupA1 SER 56 H -0.10 0.74 0.28 -0.55 8.46 8.83 3dupA1 SER 56 HA 0.00 -0.02 0.31 -0.75 4.49 4.02 3dupA1 SER 56 HB2 -0.03 0.08 -0.22 -0.04 3.95 3.74 3dupA1 SER 56 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 3dupA1 ALA 57 H -0.00 0.13 0.16 -0.55 8.40 8.13 3dupA1 ALA 57 HA -0.02 0.16 0.37 -0.75 4.34 4.09 3dupA1 ALA 57 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 3dupA1 SER 58 H -0.02 0.03 -0.33 -0.55 8.46 7.59 3dupA1 SER 58 HA -0.02 0.08 0.46 -0.75 4.49 4.26 3dupA1 SER 58 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.97 3dupA1 SER 58 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 3dupA1 LEU 59 H -0.04 0.47 -0.46 -0.55 8.37 7.80 3dupA1 LEU 59 HA -0.03 -0.01 0.72 -0.75 4.35 4.27 3dupA1 LEU 59 HB2 -0.06 0.16 0.16 -0.04 1.64 1.87 3dupA1 LEU 59 HB3 -0.05 -0.10 -0.06 -0.04 1.64 1.39 3dupA1 LEU 59 HG -0.06 -0.05 -0.04 -0.04 1.64 1.45 3dupA1 LEU 59 HD13 -0.13 0.00 0.10 -0.04 0.93 0.86 3dupA1 LEU 59 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 3dupA1 ARG 60 H -0.03 0.10 0.14 -0.55 8.46 8.12 3dupA1 ARG 60 HA -0.03 0.21 0.25 -0.75 4.34 4.02 3dupA1 ARG 60 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.80 3dupA1 ARG 60 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 3dupA1 ARG 60 HG2 -0.02 0.12 -0.20 -0.04 1.67 1.53 3dupA1 ARG 60 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.59 3dupA1 ARG 60 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 3dupA1 ARG 60 HD3 -0.02 0.25 -0.02 -0.04 3.22 3.39 3dupA1 THR 61 H -0.03 -0.02 0.03 -0.55 8.28 7.71 3dupA1 THR 61 HA -0.03 0.36 1.00 -0.75 4.39 4.96 3dupA1 THR 61 HB -0.02 0.05 0.14 -0.04 4.32 4.45 3dupA1 THR 61 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 3dupA1 PRO 62 HA -0.03 0.36 0.59 -0.51 4.44 4.85 3dupA1 PRO 62 HB2 -0.02 -0.07 0.01 -0.04 2.28 2.16 3dupA1 PRO 62 HB3 -0.02 0.06 -0.09 -0.04 2.02 1.93 3dupA1 PRO 62 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 3dupA1 PRO 62 HG3 -0.03 0.19 0.16 -0.04 2.03 2.30 3dupA1 PRO 62 HD2 -0.03 0.01 0.24 -0.04 3.68 3.87 3dupA1 PRO 62 HD3 -0.03 0.21 0.23 -0.04 3.65 4.02 3dupA1 GLN 63 H -0.02 0.12 -0.17 -0.55 8.47 7.86 3dupA1 GLN 63 HA -0.01 0.11 0.27 -0.75 4.36 3.97 3dupA1 GLN 63 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.13 3dupA1 GLN 63 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 3dupA1 GLN 63 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 3dupA1 GLN 63 HG3 -0.01 0.04 0.00 -0.04 2.39 2.38 3dupA1 GLN 63 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 3dupA1 GLN 63 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 3dupA1 SER 64 H -0.02 0.05 -0.25 -0.55 8.46 7.69 3dupA1 SER 64 HA -0.02 0.07 0.42 -0.75 4.49 4.20 3dupA1 SER 64 HB2 -0.03 0.06 0.10 -0.04 3.95 4.05 3dupA1 SER 64 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.97 3dupA1 ARG 65 H -0.03 0.51 -0.10 -0.55 8.46 8.29 3dupA1 ARG 65 HA -0.06 -0.01 0.52 -0.75 4.34 4.03 3dupA1 ARG 65 HB2 -0.03 0.18 0.23 -0.04 1.90 2.24 3dupA1 ARG 65 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 3dupA1 ARG 65 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.56 3dupA1 ARG 65 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.52 3dupA1 ARG 65 HD2 -0.04 0.16 -0.10 -0.04 3.22 3.21 3dupA1 ARG 65 HD3 -0.05 -0.09 -0.03 -0.04 3.22 3.02 3dupA1 THR 66 H -0.02 0.65 0.03 -0.55 8.28 8.38 3dupA1 THR 66 HA -0.02 0.18 0.52 -0.75 4.39 4.32 3dupA1 THR 66 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 3dupA1 THR 66 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 3dupA1 ARG 67 H -0.02 0.53 -0.09 -0.55 8.46 8.33 3dupA1 ARG 67 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 3dupA1 ARG 67 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 3dupA1 ARG 67 HB3 -0.02 0.14 0.21 -0.04 1.80 2.09 3dupA1 ARG 67 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 3dupA1 ARG 67 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.60 3dupA1 ARG 67 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3dupA1 ARG 67 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 3dupA1 ALA 68 H -0.04 0.58 -0.09 -0.55 8.40 8.30 3dupA1 ALA 68 HA -0.03 -0.01 0.39 -0.75 4.34 3.93 3dupA1 ALA 68 HB3 -0.09 0.02 0.13 -0.04 1.41 1.44 3dupA1 VAL 69 H -0.07 0.72 0.02 -0.55 8.24 8.36 3dupA1 VAL 69 HA -0.01 -0.01 0.55 -0.75 4.13 3.91 3dupA1 VAL 69 HB -0.06 0.18 0.15 -0.04 2.12 2.34 3dupA1 VAL 69 HG13 -0.16 -0.03 -0.07 -0.04 0.97 0.67 3dupA1 VAL 69 HG23 -0.09 0.01 0.03 -0.04 0.95 0.86 3dupA1 ALA 70 H -0.02 0.63 -0.15 -0.55 8.40 8.31 3dupA1 ALA 70 HA -0.00 -0.05 0.44 -0.75 4.34 3.97 3dupA1 ALA 70 HB3 -0.00 0.02 0.11 -0.04 1.41 1.51 3dupA1 ASP 71 H -0.00 0.50 -0.21 -0.55 8.40 8.15 3dupA1 ASP 71 HA 0.02 -0.00 0.45 -0.75 4.63 4.34 3dupA1 ASP 71 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 3dupA1 ASP 71 HB3 0.01 0.19 0.20 -0.04 2.70 3.06 3dupA1 VAL 72 H 0.00 0.42 -0.10 -0.55 8.24 8.02 3dupA1 VAL 72 HA -0.12 0.01 0.43 -0.75 4.13 3.69 3dupA1 VAL 72 HB 0.07 0.11 0.20 -0.04 2.12 2.46 3dupA1 VAL 72 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.59 3dupA1 VAL 72 HG23 -0.03 0.05 0.07 -0.04 0.95 1.00 3dupA1 VAL 73 H 0.03 0.72 -0.06 -0.55 8.24 8.38 3dupA1 VAL 73 HA 0.07 -0.01 0.41 -0.75 4.13 3.85 3dupA1 VAL 73 HB 0.03 0.12 0.19 -0.04 2.12 2.42 3dupA1 VAL 73 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 3dupA1 VAL 73 HG23 0.14 0.00 0.02 -0.04 0.95 1.07 3dupA1 ASP 74 H 0.02 0.58 -0.14 -0.55 8.40 8.31 3dupA1 ASP 74 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 3dupA1 ASP 74 HB2 0.03 0.21 0.24 -0.04 2.71 3.15 3dupA1 ASP 74 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 3dupA1 ARG 75 H 0.03 0.46 -0.23 -0.55 8.46 8.17 3dupA1 ARG 75 HA 0.04 0.02 0.39 -0.75 4.34 4.03 3dupA1 ARG 75 HB2 0.11 0.10 0.17 -0.04 1.90 2.24 3dupA1 ARG 75 HB3 0.10 -0.04 0.06 -0.04 1.80 1.88 3dupA1 ARG 75 HG2 0.05 -0.04 -0.02 -0.04 1.67 1.62 3dupA1 ARG 75 HG3 0.06 0.12 0.06 -0.04 1.67 1.87 3dupA1 ARG 75 HD2 0.09 -0.01 0.01 -0.04 3.22 3.26 3dupA1 ARG 75 HD3 0.06 -0.04 0.00 -0.04 3.22 3.20 3dupA1 LEU 76 H 0.02 0.72 0.07 -0.55 8.37 8.63 3dupA1 LEU 76 HA 0.04 0.01 0.50 -0.75 4.35 4.14 3dupA1 LEU 76 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 3dupA1 LEU 76 HB3 -0.01 -0.09 -0.04 -0.04 1.64 1.46 3dupA1 LEU 76 HG -0.04 0.11 0.01 -0.04 1.64 1.68 3dupA1 LEU 76 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3dupA1 LEU 76 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 3dupA1 ALA 77 H 0.02 0.72 -0.20 -0.55 8.40 8.40 3dupA1 ALA 77 HA 0.01 0.12 0.51 -0.75 4.34 4.24 3dupA1 ALA 77 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 3dupA1 ASP 78 H 0.02 0.55 -0.00 -0.55 8.40 8.42 3dupA1 ASP 78 HA 0.01 -0.02 0.45 -0.75 4.63 4.32 3dupA1 ASP 78 HB2 0.03 0.18 0.23 -0.04 2.71 3.10 3dupA1 ASP 78 HB3 0.02 -0.08 0.05 -0.04 2.70 2.65 3dupA1 GLU 79 H 0.02 0.33 -0.44 -0.55 8.60 7.97 3dupA1 GLU 79 HA 0.01 0.06 0.49 -0.75 4.29 4.10 3dupA1 GLU 79 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 3dupA1 GLU 79 HB3 0.02 -0.07 0.15 -0.04 1.99 2.05 3dupA1 GLU 79 HG2 0.02 -0.06 0.02 -0.04 2.34 2.27 3dupA1 GLU 79 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.28 3dupA1 GLY 80 H 0.01 0.50 -0.47 -0.55 8.43 7.93 3dupA1 GLY 80 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 3dupA1 GLY 80 HA3 -0.00 0.02 0.53 -0.51 4.01 4.05 3dupA1 VAL 81 H -0.00 0.59 -0.01 -0.55 8.24 8.27 3dupA1 VAL 81 HA -0.02 0.09 0.43 -0.75 4.13 3.87 3dupA1 VAL 81 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 3dupA1 VAL 81 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.78 3dupA1 VAL 81 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 3dupA1 VAL 82 H -0.01 0.21 -0.15 -0.55 8.24 7.75 3dupA1 VAL 82 HA -0.03 0.21 0.81 -0.75 4.13 4.37 3dupA1 VAL 82 HB -0.00 0.03 0.06 -0.04 2.12 2.16 3dupA1 VAL 82 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 3dupA1 VAL 82 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 3dupA1 PRO 83 HA 0.01 0.05 0.47 -0.51 4.44 4.45 3dupA1 PRO 83 HB2 0.02 0.03 -0.13 -0.04 2.28 2.16 3dupA1 PRO 83 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3dupA1 PRO 83 HG2 0.02 0.08 0.11 -0.04 2.03 2.19 3dupA1 PRO 83 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3dupA1 PRO 83 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 3dupA1 PRO 83 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 3dupA1 ALA 84 H 0.01 0.09 0.13 -0.55 8.40 8.08 3dupA1 ALA 84 HA 0.02 0.14 0.53 -0.75 4.34 4.27 3dupA1 ALA 84 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3dupA1 PRO 85 HA 0.00 -0.11 0.51 -0.51 4.44 4.33 3dupA1 PRO 85 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 3dupA1 PRO 85 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 3dupA1 PRO 85 HG2 0.02 0.04 0.07 -0.04 2.03 2.11 3dupA1 PRO 85 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 3dupA1 PRO 85 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 3dupA1 PRO 85 HD3 0.03 0.29 0.11 -0.04 3.65 4.03 3dupA1 ARG 86 H -0.01 -0.10 0.20 -0.55 8.46 8.00 3dupA1 ARG 86 HA 0.00 0.32 0.92 -0.75 4.34 4.83 3dupA1 ARG 86 HB2 -0.01 -0.12 0.06 -0.04 1.90 1.79 3dupA1 ARG 86 HB3 0.00 0.05 0.14 -0.04 1.80 1.95 3dupA1 ARG 86 HG2 0.00 0.17 -0.32 -0.04 1.67 1.48 3dupA1 ARG 86 HG3 -0.00 -0.00 -0.05 -0.04 1.67 1.57 3dupA1 ARG 86 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 3dupA1 ARG 86 HD3 0.00 -0.06 0.00 -0.04 3.22 3.13 3dupA1 GLY 87 H -0.00 -0.06 0.07 -0.55 8.43 7.89 3dupA1 GLY 87 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 3dupA1 GLY 87 HA3 0.01 0.27 0.58 -0.51 4.01 4.35 3dupA1 GLU 88 H -0.01 0.05 -0.07 -0.55 8.60 8.03 3dupA1 GLU 88 HA 0.05 0.18 0.84 -0.75 4.29 4.61 3dupA1 GLU 88 HB2 0.04 0.09 0.04 -0.04 2.09 2.22 3dupA1 GLU 88 HB3 -0.03 -0.10 0.13 -0.04 1.99 1.96 3dupA1 GLU 88 HG2 0.15 -0.01 -0.33 -0.04 2.34 2.10 3dupA1 GLU 88 HG3 0.13 0.01 0.01 -0.04 2.34 2.46 3dupA1 LEU 89 H 0.08 0.20 0.18 -0.55 8.37 8.28 3dupA1 LEU 89 HA 0.05 0.12 0.67 -0.75 4.35 4.44 3dupA1 LEU 89 HB2 0.08 -0.05 0.06 -0.04 1.64 1.69 3dupA1 LEU 89 HB3 0.07 0.08 -0.11 -0.04 1.64 1.64 3dupA1 LEU 89 HG 0.04 0.06 -0.12 -0.04 1.64 1.57 3dupA1 LEU 89 HD13 0.03 0.02 -0.09 -0.04 0.93 0.84 3dupA1 LEU 89 HD23 0.02 -0.01 -0.30 -0.04 0.89 0.56 3dupA1 TYR 90 H 0.18 0.76 0.32 -0.55 8.29 9.00 3dupA1 TYR 90 HA 0.11 0.10 0.99 -0.75 4.56 5.00 3dupA1 TYR 90 HB2 0.09 0.09 0.08 -0.04 3.06 3.27 3dupA1 TYR 90 HB3 0.13 0.20 -0.01 -0.04 2.98 3.26 3dupA1 TYR 90 HD2 0.09 0.03 -0.20 -0.04 7.15 7.03 3dupA1 TYR 90 HE2 0.08 -0.03 -0.14 -0.04 6.85 6.72 3dupA1 ARG 91 H 0.17 0.18 0.15 -0.55 8.46 8.41 3dupA1 ARG 91 HA 0.09 0.06 0.63 -0.75 4.34 4.37 3dupA1 ARG 91 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 3dupA1 ARG 91 HB3 0.05 0.00 0.13 -0.04 1.80 1.94 3dupA1 ARG 91 HG2 0.24 -0.04 0.06 -0.04 1.67 1.89 3dupA1 ARG 91 HG3 0.13 0.01 -0.27 -0.04 1.67 1.50 3dupA1 ARG 91 HD2 -0.18 -0.01 -0.07 -0.04 3.22 2.92 3dupA1 ARG 91 HD3 -0.21 0.04 -0.03 -0.04 3.22 2.98 3dupA1 VAL 92 H 0.06 0.16 0.22 -0.55 8.24 8.12 3dupA1 VAL 92 HA 0.12 0.26 0.94 -0.75 4.13 4.69 3dupA1 VAL 92 HB 0.03 -0.07 0.11 -0.04 2.12 2.15 3dupA1 VAL 92 HG13 0.01 0.01 -0.14 -0.04 0.97 0.82 3dupA1 VAL 92 HG23 0.09 0.02 -0.18 -0.04 0.95 0.84 3dupA1 ASN 93 H 0.12 0.36 0.15 -0.55 8.53 8.61 3dupA1 ASN 93 HA -0.00 0.14 0.66 -0.75 4.76 4.81 3dupA1 ASN 93 HB2 -0.01 -0.09 -0.00 -0.04 2.88 2.74 3dupA1 ASN 93 HB3 -0.02 0.07 -0.29 -0.04 2.79 2.51 3dupA1 ASN 93 HD21 -0.02 -0.08 -0.27 -0.04 7.03 6.63 3dupA1 ASN 93 HD22 -0.13 0.06 -0.25 -0.04 7.74 7.38 3dupA1 GLN 94 H 0.00 0.15 0.14 -0.55 8.47 8.21 3dupA1 GLN 94 HA 0.01 0.25 0.74 -0.75 4.36 4.60 3dupA1 GLN 94 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 3dupA1 GLN 94 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 3dupA1 GLN 94 HG2 -0.04 0.23 0.07 -0.04 2.40 2.62 3dupA1 GLN 94 HG3 -0.05 -0.03 -0.11 -0.04 2.39 2.15 3dupA1 GLN 94 HE21 -0.03 -0.01 0.06 -0.04 6.97 6.94 3dupA1 GLN 94 HE22 -0.05 0.08 0.08 -0.04 7.69 7.77 3dupA1 SER 95 H 0.07 0.23 0.07 -0.55 8.46 8.29 3dupA1 SER 95 HA 0.28 0.16 0.14 -0.75 4.49 4.31 3dupA1 SER 95 HB2 0.18 -0.13 0.13 -0.04 3.95 4.10 3dupA1 SER 95 HB3 0.12 0.27 0.25 -0.04 3.93 4.52 3dupA1 TRP 96 H 0.40 0.18 0.08 -0.55 7.97 8.08 3dupA1 TRP 96 HA -0.32 0.11 0.13 -0.75 4.62 3.79 3dupA1 TRP 96 HB2 0.06 0.04 0.07 -0.04 3.23 3.35 3dupA1 TRP 96 HB3 0.11 -0.04 0.10 -0.04 3.23 3.35 3dupA1 TRP 96 HD1 -0.06 -0.01 -0.13 -0.04 7.22 6.98 3dupA1 TRP 96 HE1 -0.28 -0.03 -0.04 -0.04 10.20 9.80 3dupA1 TRP 96 HE3 -1.45 0.01 -0.05 -0.04 7.59 6.06 3dupA1 TRP 96 HZ2 -0.26 -0.14 0.02 -0.04 7.44 7.02 3dupA1 TRP 96 HZ3 -0.31 0.03 -0.05 -0.04 7.13 6.76 3dupA1 TRP 96 HH2 -0.17 0.06 -0.04 -0.04 7.19 7.00 3dupA1 GLY 97 H 0.09 0.02 -0.15 -0.55 8.43 7.85 3dupA1 GLY 97 HA2 -0.31 0.07 0.47 -0.51 4.01 3.73 3dupA1 GLY 97 HA3 -0.06 -0.04 0.26 -0.51 4.01 3.66 3dupA1 GLU 98 H -0.09 0.20 -0.39 -0.55 8.60 7.78 3dupA1 GLU 98 HA -0.08 0.05 0.19 -0.75 4.29 3.70 3dupA1 GLU 98 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 3dupA1 GLU 98 HB3 -0.04 0.08 0.11 -0.04 1.99 2.09 3dupA1 GLU 98 HG2 -0.01 -0.11 -0.07 -0.04 2.34 2.11 3dupA1 GLU 98 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 3dupA1 PRO 99 HA -0.11 0.05 0.49 -0.51 4.44 4.36 3dupA1 PRO 99 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.16 3dupA1 PRO 99 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3dupA1 PRO 99 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 3dupA1 PRO 99 HG3 -0.06 0.04 0.09 -0.04 2.03 2.05 3dupA1 PRO 99 HD2 -0.05 0.06 0.18 -0.04 3.68 3.82 3dupA1 PRO 99 HD3 -0.06 0.09 0.18 -0.04 3.65 3.82 3dupA1 THR 100 H -0.10 0.09 0.17 -0.55 8.28 7.89 3dupA1 THR 100 HA -0.05 0.16 0.71 -0.75 4.39 4.46 3dupA1 THR 100 HB -0.06 -0.04 0.19 -0.04 4.32 4.36 3dupA1 THR 100 HG23 -0.02 -0.04 -0.04 -0.04 1.22 1.07 3dupA1 LEU 101 H -0.03 0.76 0.34 -0.55 8.37 8.89 3dupA1 LEU 101 HA -0.04 0.11 0.47 -0.75 4.35 4.13 3dupA1 LEU 101 HB2 -0.05 0.09 0.08 -0.04 1.64 1.71 3dupA1 LEU 101 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 3dupA1 LEU 101 HG -0.05 0.18 0.01 -0.04 1.64 1.74 3dupA1 LEU 101 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3dupA1 LEU 101 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 3dupA1 LEU 103 HA 0.06 0.07 0.33 -0.75 4.35 4.05 3dupA1 LEU 103 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.50 3dupA1 LEU 103 HB3 0.06 -0.06 -0.08 -0.04 1.64 1.51 3dupA1 LEU 103 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 3dupA1 LEU 103 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 3dupA1 LEU 103 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 3dupA1 LEU 104 H 0.09 0.52 0.22 -0.55 8.37 8.65 3dupA1 LEU 104 HA -0.01 0.11 0.80 -0.75 4.35 4.50 3dupA1 LEU 104 HB2 0.02 0.06 -0.33 -0.04 1.64 1.34 3dupA1 LEU 104 HB3 0.08 -0.00 -0.09 -0.04 1.64 1.58 3dupA1 LEU 104 HG 0.01 0.03 -0.25 -0.04 1.64 1.40 3dupA1 LEU 104 HD13 -0.23 -0.02 -0.03 -0.04 0.93 0.61 3dupA1 LEU 104 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 3dupA1 ASP 105 H -0.00 0.18 0.09 -0.55 8.40 8.12 3dupA1 ASP 105 HA -0.02 0.13 0.49 -0.75 4.63 4.48 3dupA1 ASP 105 HB2 0.00 0.11 0.12 -0.04 2.71 2.89 3dupA1 ASP 105 HB3 0.00 0.03 0.09 -0.04 2.70 2.79 3dupA1 ARG 106 H -0.19 0.74 0.41 -0.55 8.46 8.87 3dupA1 ARG 106 HA -0.60 0.09 0.38 -0.75 4.34 3.46 3dupA1 ARG 106 HB2 -0.96 0.05 0.06 -0.04 1.90 1.01 3dupA1 ARG 106 HB3 -0.27 -0.09 0.19 -0.04 1.80 1.59 3dupA1 ARG 106 HG2 -0.19 0.02 -0.21 -0.04 1.67 1.25 3dupA1 ARG 106 HG3 -0.61 0.02 0.02 -0.04 1.67 1.06 3dupA1 ARG 106 HD2 -0.11 0.00 -0.05 -0.04 3.22 3.03 3dupA1 ARG 106 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3dupA1 ALA 107 H -0.07 -0.05 -0.30 -0.55 8.40 7.43 3dupA1 ALA 107 HA -0.02 0.09 0.12 -0.75 4.34 3.77 3dupA1 ALA 107 HB3 -0.00 -0.02 -0.04 -0.04 1.41 1.30 3dupA1 VAL 108 H 0.02 0.39 -0.43 -0.55 8.24 7.67 3dupA1 VAL 108 HA 0.09 0.19 0.88 -0.75 4.13 4.53 3dupA1 VAL 108 HB 0.31 -0.03 0.09 -0.04 2.12 2.45 3dupA1 VAL 108 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 3dupA1 VAL 108 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.92 3dupA1 VAL 109 H 0.04 0.44 -0.21 -0.55 8.24 7.96 3dupA1 VAL 109 HA 0.18 0.01 0.37 -0.75 4.13 3.93 3dupA1 VAL 109 HB 0.04 0.15 0.17 -0.04 2.12 2.44 3dupA1 VAL 109 HG13 0.22 -0.01 -0.14 -0.04 0.97 1.00 3dupA1 VAL 109 HG23 0.15 0.01 -0.17 -0.04 0.95 0.89 3dupA1 PRO 110 HA 0.11 0.31 0.53 -0.51 4.44 4.89 3dupA1 PRO 110 HB2 0.07 0.03 -0.19 -0.04 2.28 2.14 3dupA1 PRO 110 HB3 0.08 -0.05 -0.17 -0.04 2.02 1.84 3dupA1 PRO 110 HG2 0.08 0.02 -0.06 -0.04 2.03 2.04 3dupA1 PRO 110 HG3 0.10 0.05 -0.05 -0.04 2.03 2.09 3dupA1 PRO 110 HD2 0.07 0.17 -0.13 -0.04 3.68 3.74 3dupA1 PRO 110 HD3 0.08 0.14 0.09 -0.04 3.65 3.92 3dupA1 THR 111 H 0.09 0.12 -0.43 -0.55 8.28 7.51 3dupA1 THR 111 HA -0.03 0.19 0.55 -0.75 4.39 4.34 3dupA1 THR 111 HB 0.05 0.15 0.14 -0.04 4.32 4.61 3dupA1 THR 111 HG23 -0.36 -0.02 0.00 -0.04 1.22 0.80 3dupA1 PHE 112 H 0.27 0.44 -0.17 -0.55 8.34 8.32 3dupA1 PHE 112 HA -0.02 0.13 0.87 -0.75 4.62 4.85 3dupA1 PHE 112 HB2 0.08 0.07 0.07 -0.04 3.15 3.32 3dupA1 PHE 112 HB3 0.06 -0.08 0.07 -0.04 3.06 3.07 3dupA1 PHE 112 HD2 -0.47 0.12 -0.05 -0.04 7.28 6.85 3dupA1 PHE 112 HE2 -0.32 -0.03 -0.08 -0.04 7.38 6.91 3dupA1 PHE 112 HZ -0.14 -0.03 -0.08 -0.04 7.32 7.02 3dupA1 GLY 113 H 0.17 0.26 -0.26 -0.55 8.43 8.06 3dupA1 GLY 113 HA2 0.17 0.17 0.43 -0.51 4.01 4.27 3dupA1 GLY 113 HA3 0.29 -0.09 0.49 -0.51 4.01 4.20 3dupA1 VAL 114 H 0.22 0.30 -0.14 -0.55 8.24 8.07 3dupA1 VAL 114 HA 0.13 0.36 0.69 -0.75 4.13 4.55 3dupA1 VAL 114 HB 0.20 -0.05 0.07 -0.04 2.12 2.30 3dupA1 VAL 114 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.97 3dupA1 VAL 114 HG23 0.28 0.03 -0.09 -0.04 0.95 1.13 3dupA1 ARG 115 H 0.04 0.19 0.24 -0.55 8.46 8.39 3dupA1 ARG 115 HA -0.08 0.00 0.65 -0.75 4.34 4.16 3dupA1 ARG 115 HB2 -0.00 0.00 0.12 -0.04 1.90 1.98 3dupA1 ARG 115 HB3 -0.23 0.00 0.05 -0.04 1.80 1.58 3dupA1 ARG 115 HG2 -0.02 0.06 0.08 -0.04 1.67 1.75 3dupA1 ARG 115 HG3 0.02 0.02 0.14 -0.04 1.67 1.81 3dupA1 ARG 115 HD2 0.04 0.00 0.03 -0.04 3.22 3.24 3dupA1 ARG 115 HD3 0.05 0.00 0.03 -0.04 3.22 3.26 3dupA1 ALA 116 H -0.22 0.37 0.26 -0.55 8.40 8.27 3dupA1 ALA 116 HA -0.13 0.18 0.92 -0.75 4.34 4.55 3dupA1 ALA 116 HB3 0.10 -0.01 0.01 -0.04 1.41 1.48 3dupA1 TYR 117 H -0.17 0.19 0.27 -0.55 8.29 8.04 3dupA1 TYR 117 HA -0.04 0.38 1.08 -0.75 4.56 5.22 3dupA1 TYR 117 HB2 0.07 -0.01 0.07 -0.04 3.06 3.14 3dupA1 TYR 117 HB3 0.06 -0.01 0.09 -0.04 2.98 3.09 3dupA1 TYR 117 HD2 0.11 0.02 -0.01 -0.04 7.15 7.23 3dupA1 TYR 117 HE2 0.20 0.01 -0.14 -0.04 6.85 6.89 3dupA1 GLY 118 H 0.15 0.45 0.45 -0.55 8.43 8.93 3dupA1 GLY 118 HA2 0.08 0.07 0.69 -0.51 4.01 4.34 3dupA1 GLY 118 HA3 0.13 0.03 0.33 -0.51 4.01 4.00 3dupA1 VAL 119 H 0.04 0.63 0.30 -0.55 8.24 8.66 3dupA1 VAL 119 HA 0.27 0.30 1.10 -0.75 4.13 5.05 3dupA1 VAL 119 HB 0.04 0.05 -0.03 -0.04 2.12 2.15 3dupA1 VAL 119 HG13 0.06 0.01 -0.11 -0.04 0.97 0.88 3dupA1 VAL 119 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 3dupA1 HIS 120 H 0.34 0.70 0.28 -0.55 8.41 9.18 3dupA1 HIS 120 HA 0.07 0.21 0.95 -0.75 4.63 5.10 3dupA1 HIS 120 HB2 0.07 -0.02 -0.03 -0.04 3.26 3.24 3dupA1 HIS 120 HB3 0.05 0.02 -0.06 -0.04 3.20 3.17 3dupA1 HIS 120 HD2 0.05 -0.06 -0.58 -0.04 6.97 6.33 3dupA1 HIS 120 HE1 -0.03 -0.05 -0.17 -0.04 7.75 7.45 3dupA1 LEU 121 H 0.08 0.86 0.29 -0.55 8.37 9.05 3dupA1 LEU 121 HA 0.20 0.15 0.98 -0.75 4.35 4.93 3dupA1 LEU 121 HB2 0.02 -0.07 -0.11 -0.04 1.64 1.44 3dupA1 LEU 121 HB3 0.03 0.16 0.14 -0.04 1.64 1.93 3dupA1 LEU 121 HG 0.07 -0.03 -0.54 -0.04 1.64 1.10 3dupA1 LEU 121 HD13 0.07 -0.00 -0.30 -0.04 0.93 0.66 3dupA1 LEU 121 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 3dupA1 ASN 122 H 0.20 0.81 0.34 -0.55 8.53 9.34 3dupA1 ASN 122 HA 0.07 0.12 0.87 -0.75 4.76 5.07 3dupA1 ASN 122 HB2 0.37 -0.03 0.31 -0.04 2.88 3.49 3dupA1 ASN 122 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 3dupA1 ASN 122 HD21 0.21 -0.03 -0.09 -0.04 7.03 7.07 3dupA1 ASN 122 HD22 0.31 0.03 -0.06 -0.04 7.74 7.98 3dupA1 GLY 123 H 0.12 0.30 0.12 -0.55 8.43 8.43 3dupA1 GLY 123 HA2 0.06 0.22 0.90 -0.51 4.01 4.68 3dupA1 GLY 123 HA3 0.12 0.04 0.34 -0.51 4.01 4.00 3dupA1 TYR 124 H -0.14 0.67 0.42 -0.55 8.29 8.69 3dupA1 TYR 124 HA 0.11 0.18 1.11 -0.75 4.56 5.21 3dupA1 TYR 124 HB2 0.09 0.07 0.07 -0.04 3.06 3.25 3dupA1 TYR 124 HB3 0.01 -0.07 -0.25 -0.04 2.98 2.63 3dupA1 TYR 124 HD2 0.17 0.05 -0.24 -0.04 7.15 7.10 3dupA1 TYR 124 HE2 0.20 -0.02 -0.08 -0.04 6.85 6.91 3dupA1 VAL 125 H 0.24 0.63 0.41 -0.55 8.24 8.96 3dupA1 VAL 125 HA 0.12 0.00 0.83 -0.75 4.13 4.33 3dupA1 VAL 125 HB 0.09 0.00 0.06 -0.04 2.12 2.23 3dupA1 VAL 125 HG13 0.22 0.13 -0.25 -0.04 0.97 1.02 3dupA1 VAL 125 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 3dupA1 GLY 126 H 0.13 0.14 0.14 -0.55 8.43 8.30 3dupA1 GLY 126 HA2 0.11 0.00 0.31 -0.51 4.01 3.93 3dupA1 GLY 126 HA3 0.15 0.29 0.45 -0.51 4.01 4.39 3dupA1 ALA 127 H 0.11 0.22 0.06 -0.55 8.40 8.24 3dupA1 ALA 127 HA 0.11 0.19 0.53 -0.75 4.34 4.43 3dupA1 ALA 127 HB3 0.09 0.03 -0.02 -0.04 1.41 1.46 3dupA1 GLY 128 H 0.06 0.23 0.12 -0.55 8.43 8.29 3dupA1 GLY 128 HA2 0.03 0.16 0.37 -0.51 4.01 4.06 3dupA1 GLY 128 HA3 0.04 0.01 0.39 -0.51 4.01 3.93 3dupA1 ALA 129 H 0.03 0.15 0.24 -0.55 8.40 8.27 3dupA1 ALA 129 HA 0.02 0.11 0.39 -0.75 4.34 4.11 3dupA1 ALA 129 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 3dupA1 ASP 130 H 0.06 0.43 -0.31 -0.55 8.40 8.03 3dupA1 ASP 130 HA 0.12 0.00 0.73 -0.75 4.63 4.72 3dupA1 ASP 130 HB2 0.10 -0.08 0.10 -0.04 2.71 2.79 3dupA1 ASP 130 HB3 0.12 0.00 0.13 -0.04 2.70 2.91 3dupA1 LEU 131 H 0.05 0.38 -0.41 -0.55 8.37 7.85 3dupA1 LEU 131 HA 0.16 0.20 0.39 -0.75 4.35 4.34 3dupA1 LEU 131 HB2 0.06 -0.03 -0.13 -0.04 1.64 1.50 3dupA1 LEU 131 HB3 0.03 -0.06 0.07 -0.04 1.64 1.63 3dupA1 LEU 131 HG 0.05 -0.03 -0.25 -0.04 1.64 1.36 3dupA1 LEU 131 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 3dupA1 LEU 131 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3dupA1 HIS 132 H 0.23 0.75 0.42 -0.55 8.41 9.26 3dupA1 HIS 132 HA 0.01 0.08 1.03 -0.75 4.63 4.99 3dupA1 HIS 132 HB2 -0.05 -0.03 0.06 -0.04 3.26 3.20 3dupA1 HIS 132 HB3 -0.15 0.06 -0.20 -0.04 3.20 2.87 3dupA1 HIS 132 HD2 -0.05 0.07 -0.51 -0.04 6.97 6.44 3dupA1 HIS 132 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 3dupA1 LEU 133 H 0.01 0.70 0.24 -0.55 8.37 8.78 3dupA1 LEU 133 HA 0.05 0.00 1.08 -0.75 4.35 4.72 3dupA1 LEU 133 HB2 -0.05 0.00 0.02 -0.04 1.64 1.57 3dupA1 LEU 133 HB3 -0.07 0.00 -0.10 -0.04 1.64 1.42 3dupA1 LEU 133 HG -0.24 0.00 -0.26 -0.04 1.64 1.09 3dupA1 LEU 133 HD13 -0.53 -0.03 -0.08 -0.04 0.93 0.25 3dupA1 LEU 133 HD23 -0.52 0.04 -0.15 -0.04 0.89 0.21 3dupA1 TRP 134 H 0.23 0.74 0.35 -0.55 7.97 8.75 3dupA1 TRP 134 HA 0.03 0.10 0.82 -0.75 4.62 4.82 3dupA1 TRP 134 HB2 0.03 0.03 0.17 -0.04 3.23 3.41 3dupA1 TRP 134 HB3 0.03 0.03 -0.07 -0.04 3.23 3.18 3dupA1 TRP 134 HD1 0.06 -0.05 -0.23 -0.04 7.22 6.96 3dupA1 TRP 134 HE1 0.09 0.05 -0.14 -0.04 10.20 10.15 3dupA1 TRP 134 HE3 0.05 -0.04 0.02 -0.04 7.59 7.58 3dupA1 TRP 134 HZ2 -0.03 0.15 0.02 -0.04 7.44 7.53 3dupA1 TRP 134 HZ3 0.03 0.03 -0.39 -0.04 7.13 6.76 3dupA1 TRP 134 HH2 -0.05 -0.02 -0.02 -0.04 7.19 7.06 3dupA1 ILE 135 H 0.13 0.24 0.26 -0.55 8.25 8.33 3dupA1 ILE 135 HA 0.06 0.21 0.91 -0.75 4.18 4.61 3dupA1 ILE 135 HB -0.57 -0.02 0.06 -0.04 1.89 1.33 3dupA1 ILE 135 HG12 -0.22 0.03 -0.21 -0.04 1.49 1.04 3dupA1 ILE 135 HG13 -0.35 -0.05 -0.09 -0.04 1.21 0.68 3dupA1 ILE 135 HG23 -0.46 0.02 -0.10 -0.04 0.93 0.36 3dupA1 ILE 135 HD13 0.09 0.04 -0.18 -0.04 0.88 0.79 3dupA1 GLY 136 H 0.04 0.43 0.17 -0.55 8.43 8.52 3dupA1 GLY 136 HA2 -0.27 0.19 0.99 -0.51 4.01 4.41 3dupA1 GLY 136 HA3 -0.16 0.10 0.25 -0.51 4.01 3.68 3dupA1 ARG 137 H -0.35 0.69 0.27 -0.55 8.46 8.51 3dupA1 ARG 137 HA -0.20 0.00 0.73 -0.75 4.34 4.12 3dupA1 ARG 137 HB2 -0.16 0.00 -0.06 -0.04 1.90 1.64 3dupA1 ARG 137 HB3 -0.15 -0.10 0.07 -0.04 1.80 1.58 3dupA1 ARG 137 HG2 -0.11 0.00 -0.16 -0.04 1.67 1.36 3dupA1 ARG 137 HG3 -0.14 -0.06 -0.09 -0.04 1.67 1.35 3dupA1 ARG 137 HD2 -0.06 0.00 -0.05 -0.04 3.22 3.06 3dupA1 ARG 137 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 3dupA1 ARG 138 H -0.12 0.75 0.06 -0.55 8.46 8.59 3dupA1 ARG 138 HA -0.10 0.10 0.36 -0.75 4.34 3.94 3dupA1 ARG 138 HB2 -0.05 -0.07 0.18 -0.04 1.90 1.93 3dupA1 ARG 138 HB3 -0.04 0.01 0.15 -0.04 1.80 1.88 3dupA1 ARG 138 HG2 -0.04 -0.05 -0.03 -0.04 1.67 1.51 3dupA1 ARG 138 HG3 -0.07 0.02 -0.09 -0.04 1.67 1.48 3dupA1 ARG 138 HD2 -0.01 -0.16 -0.11 -0.04 3.22 2.90 3dupA1 ARG 138 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.20 3dupA1 SER 139 H -0.06 0.53 0.54 -0.55 8.46 8.93 3dupA1 SER 139 HA -0.05 0.14 0.47 -0.75 4.49 4.29 3dupA1 SER 139 HB2 -0.04 0.25 -0.11 -0.04 3.95 4.02 3dupA1 SER 139 HB3 -0.03 0.01 0.20 -0.04 3.93 4.07 3dupA1 PRO 140 HA -0.01 0.07 0.48 -0.51 4.44 4.47 3dupA1 PRO 140 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.23 3dupA1 PRO 140 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 3dupA1 PRO 140 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 3dupA1 PRO 140 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3dupA1 PRO 140 HD2 -0.02 0.07 0.21 -0.04 3.68 3.91 3dupA1 PRO 140 HD3 -0.03 0.20 0.26 -0.04 3.65 4.04 3dupA1 ASP 141 H -0.01 0.06 -0.36 -0.55 8.40 7.54 3dupA1 ASP 141 HA 0.00 0.15 0.49 -0.75 4.63 4.52 3dupA1 ASP 141 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.68 3dupA1 ASP 141 HB3 0.00 -0.02 0.07 -0.04 2.70 2.72 3dupA1 LYS 142 H -0.00 0.32 -0.35 -0.55 8.42 7.84 3dupA1 LYS 142 HA 0.01 -0.07 0.46 -0.75 4.32 3.97 3dupA1 LYS 142 HB2 0.01 0.06 -0.07 -0.04 1.87 1.82 3dupA1 LYS 142 HB3 0.02 0.02 -0.07 -0.04 1.79 1.73 3dupA1 LYS 142 HG2 -0.01 -0.01 0.12 -0.04 1.46 1.52 3dupA1 LYS 142 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 3dupA1 LYS 142 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 3dupA1 LYS 142 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 3dupA1 LYS 142 HE2 -0.01 0.04 0.11 -0.04 2.99 3.09 3dupA1 LYS 142 HE3 -0.01 0.04 0.07 -0.04 2.99 3.05 3dupA1 SER 143 H 0.02 0.05 0.18 -0.55 8.46 8.17 3dupA1 SER 143 HA 0.02 0.13 0.48 -0.75 4.49 4.37 3dupA1 SER 143 HB2 0.02 0.03 0.14 -0.04 3.95 4.11 3dupA1 SER 143 HB3 0.03 -0.09 0.15 -0.04 3.93 3.98 3dupA1 VAL 144 H 0.05 0.06 -0.12 -0.55 8.24 7.68 3dupA1 VAL 144 HA 0.07 0.15 0.74 -0.75 4.13 4.33 3dupA1 VAL 144 HB 0.11 -0.04 0.05 -0.04 2.12 2.20 3dupA1 VAL 144 HG13 0.25 -0.00 -0.13 -0.04 0.97 1.05 3dupA1 VAL 144 HG23 0.09 -0.00 -0.10 -0.04 0.95 0.90 3dupA1 ALA 145 H 0.08 0.13 0.10 -0.55 8.40 8.17 3dupA1 ALA 145 HA 0.07 0.08 0.31 -0.75 4.34 4.04 3dupA1 ALA 145 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.44 3dupA1 PRO 146 HA -0.00 0.11 0.40 -0.51 4.44 4.44 3dupA1 PRO 146 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.23 3dupA1 PRO 146 HB3 0.01 0.25 -0.05 -0.04 2.02 2.19 3dupA1 PRO 146 HG2 0.01 -0.07 0.03 -0.04 2.03 1.96 3dupA1 PRO 146 HG3 0.01 0.09 -0.01 -0.04 2.03 2.09 3dupA1 PRO 146 HD2 0.03 -0.07 0.05 -0.04 3.68 3.65 3dupA1 PRO 146 HD3 0.03 0.18 -0.49 -0.04 3.65 3.33 3dupA1 GLY 147 H -0.03 0.32 -0.20 -0.55 8.43 7.97 3dupA1 GLY 147 HA2 -0.05 0.19 0.29 -0.51 4.01 3.94 3dupA1 GLY 147 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.79 3dupA1 LYS 148 H -0.03 0.35 -0.51 -0.55 8.42 7.68 3dupA1 LYS 148 HA -0.08 0.17 0.62 -0.75 4.32 4.27 3dupA1 LYS 148 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 3dupA1 LYS 148 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.66 3dupA1 LYS 148 HG2 0.01 0.13 -0.35 -0.04 1.46 1.21 3dupA1 LYS 148 HG3 0.05 -0.18 -0.07 -0.04 1.46 1.22 3dupA1 LYS 148 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.56 3dupA1 LYS 148 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.52 3dupA1 LYS 148 HE2 0.07 -0.15 -0.12 -0.04 2.99 2.76 3dupA1 LYS 148 HE3 0.04 0.05 -0.43 -0.04 2.99 2.60 3dupA1 LEU 149 H -0.28 0.59 0.34 -0.55 8.37 8.47 3dupA1 LEU 149 HA -0.33 0.28 0.76 -0.75 4.35 4.31 3dupA1 LEU 149 HB2 -1.66 -0.13 -0.13 -0.04 1.64 -0.32 3dupA1 LEU 149 HB3 -1.17 0.00 0.03 -0.04 1.64 0.46 3dupA1 LEU 149 HG -0.39 0.12 0.01 -0.04 1.64 1.33 3dupA1 LEU 149 HD13 -0.62 -0.03 -0.11 -0.04 0.93 0.12 3dupA1 LEU 149 HD23 -0.35 0.01 -0.10 -0.04 0.89 0.41 3dupA1 ASP 150 H -0.17 0.49 0.35 -0.55 8.40 8.53 3dupA1 ASP 150 HA 0.10 -0.03 0.73 -0.75 4.63 4.68 3dupA1 ASP 150 HB2 -0.05 0.04 -0.34 -0.04 2.71 2.32 3dupA1 ASP 150 HB3 -0.02 0.13 -0.11 -0.04 2.70 2.65 3dupA1 ASN 151 H 0.12 0.03 0.00 -0.55 8.53 8.14 3dupA1 ASN 151 HA 0.10 0.12 0.59 -0.75 4.76 4.81 3dupA1 ASN 151 HB2 0.09 0.01 -0.23 -0.04 2.88 2.70 3dupA1 ASN 151 HB3 0.11 0.46 0.17 -0.04 2.79 3.49 3dupA1 ASN 151 HD21 0.05 -0.08 -0.12 -0.04 7.03 6.84 3dupA1 ASN 151 HD22 0.05 0.09 -0.06 -0.04 7.74 7.79 3dupA1 VAL 153 HA 0.05 -0.02 0.32 -0.75 4.13 3.73 3dupA1 VAL 153 HB -0.01 -0.07 0.03 -0.04 2.12 2.02 3dupA1 VAL 153 HG13 -0.04 0.01 -0.33 -0.04 0.97 0.57 3dupA1 VAL 153 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 3dupA1 ALA 154 H -0.04 0.28 0.08 -0.55 8.40 8.17 3dupA1 ALA 154 HA -0.25 0.26 0.57 -0.75 4.34 4.16 3dupA1 ALA 154 HB3 -0.41 -0.01 -0.04 -0.04 1.41 0.90 3dupA1 GLY 155 H -0.19 0.60 0.32 -0.55 8.43 8.60 3dupA1 GLY 155 HA2 -0.03 0.04 0.41 -0.51 4.01 3.93 3dupA1 GLY 155 HA3 -0.02 0.07 0.43 -0.51 4.01 3.98 3dupA1 GLY 156 H 0.09 0.10 0.14 -0.55 8.43 8.21 3dupA1 GLY 156 HA2 0.11 0.15 0.73 -0.51 4.01 4.49 3dupA1 GLY 156 HA3 0.25 0.01 0.34 -0.51 4.01 4.11 3dupA1 GLN 157 H -0.14 0.53 0.28 -0.55 8.47 8.59 3dupA1 GLN 157 HA 0.03 0.15 0.67 -0.75 4.36 4.45 3dupA1 GLN 157 HB2 0.06 -0.09 -0.24 -0.04 2.15 1.83 3dupA1 GLN 157 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 3dupA1 GLN 157 HG2 0.21 -0.07 -0.13 -0.04 2.40 2.37 3dupA1 GLN 157 HG3 0.13 0.24 -0.32 -0.04 2.39 2.40 3dupA1 GLN 157 HE21 0.06 0.12 -0.50 -0.04 6.97 6.61 3dupA1 GLN 157 HE22 0.14 0.41 -0.22 -0.04 7.69 7.98 3dupA1 PRO 158 HA 0.25 0.20 0.64 -0.51 4.44 5.01 3dupA1 PRO 158 HB2 0.10 -0.16 0.06 -0.04 2.28 2.25 3dupA1 PRO 158 HB3 0.14 0.03 0.11 -0.04 2.02 2.27 3dupA1 PRO 158 HG2 0.06 -0.05 0.05 -0.04 2.03 2.05 3dupA1 PRO 158 HG3 0.08 0.07 0.05 -0.04 2.03 2.19 3dupA1 PRO 158 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 3dupA1 PRO 158 HD3 0.09 0.35 0.18 -0.04 3.65 4.23 3dupA1 ALA 159 H 0.17 0.67 0.35 -0.55 8.40 9.04 3dupA1 ALA 159 HA 0.08 0.05 0.45 -0.75 4.34 4.17 3dupA1 ALA 159 HB3 0.09 -0.03 -0.14 -0.04 1.41 1.29 3dupA1 ASP 160 H 0.07 0.02 -0.34 -0.55 8.40 7.60 3dupA1 ASP 160 HA 0.02 0.20 0.27 -0.75 4.63 4.36 3dupA1 ASP 160 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 3dupA1 ASP 160 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.64 3dupA1 LEU 161 H 0.05 0.37 -0.36 -0.55 8.37 7.88 3dupA1 LEU 161 HA 0.02 0.12 0.91 -0.75 4.35 4.65 3dupA1 LEU 161 HB2 0.05 0.08 -0.00 -0.04 1.64 1.72 3dupA1 LEU 161 HB3 0.02 -0.06 0.01 -0.04 1.64 1.58 3dupA1 LEU 161 HG 0.04 -0.09 -0.19 -0.04 1.64 1.36 3dupA1 LEU 161 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 3dupA1 LEU 161 HD23 0.01 0.05 -0.12 -0.04 0.89 0.80 3dupA1 SER 162 H 0.02 0.07 0.13 -0.55 8.46 8.13 3dupA1 SER 162 HA 0.12 0.24 0.64 -0.75 4.49 4.73 3dupA1 SER 162 HB2 0.06 0.03 0.17 -0.04 3.95 4.16 3dupA1 SER 162 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 3dupA1 LEU 163 H 0.11 0.21 0.13 -0.55 8.37 8.27 3dupA1 LEU 163 HA -0.04 0.15 0.41 -0.75 4.35 4.12 3dupA1 LEU 163 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 3dupA1 LEU 163 HB3 -0.05 0.07 -0.03 -0.04 1.64 1.59 3dupA1 LEU 163 HG -0.17 -0.02 0.06 -0.04 1.64 1.47 3dupA1 LEU 163 HD13 -1.49 0.02 0.01 -0.04 0.93 -0.58 3dupA1 LEU 163 HD23 -0.59 0.02 -0.06 -0.04 0.89 0.22 3dupA1 ARG 164 H 0.00 0.08 -0.08 -0.55 8.46 7.91 3dupA1 ARG 164 HA -0.16 0.17 0.30 -0.75 4.34 3.89 3dupA1 ARG 164 HB2 0.01 0.08 0.06 -0.04 1.90 2.01 3dupA1 ARG 164 HB3 -0.01 -0.08 0.06 -0.04 1.80 1.73 3dupA1 ARG 164 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.61 3dupA1 ARG 164 HG3 -0.04 -0.04 -0.29 -0.04 1.67 1.26 3dupA1 ARG 164 HD2 -0.05 0.05 -0.03 -0.04 3.22 3.15 3dupA1 ARG 164 HD3 -0.12 -0.05 0.02 -0.04 3.22 3.03 3dupA1 GLN 165 H -0.02 -0.00 -0.36 -0.55 8.47 7.55 3dupA1 GLN 165 HA -0.03 0.09 0.37 -0.75 4.36 4.03 3dupA1 GLN 165 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 3dupA1 GLN 165 HB3 -0.00 0.06 -0.04 -0.04 2.02 1.99 3dupA1 GLN 165 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 3dupA1 GLN 165 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 3dupA1 GLN 165 HE21 -0.00 0.06 0.03 -0.04 6.97 7.02 3dupA1 GLN 165 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 3dupA1 ASN 166 H -0.02 0.51 -0.23 -0.55 8.53 8.25 3dupA1 ASN 166 HA -0.01 0.01 0.45 -0.75 4.76 4.46 3dupA1 ASN 166 HB2 0.02 0.06 0.06 -0.04 2.88 2.97 3dupA1 ASN 166 HB3 -0.02 0.07 0.05 -0.04 2.79 2.84 3dupA1 ASN 166 HD21 0.02 0.32 -0.14 -0.04 7.03 7.19 3dupA1 ASN 166 HD22 0.01 -0.07 -0.17 -0.04 7.74 7.47 3dupA1 LEU 167 H -0.13 0.68 -0.16 -0.55 8.37 8.22 3dupA1 LEU 167 HA -0.14 -0.00 0.33 -0.75 4.35 3.78 3dupA1 LEU 167 HB2 -0.45 0.02 0.00 -0.04 1.64 1.17 3dupA1 LEU 167 HB3 -0.29 0.10 0.06 -0.04 1.64 1.47 3dupA1 LEU 167 HG -0.22 -0.02 -0.28 -0.04 1.64 1.09 3dupA1 LEU 167 HD13 -0.21 -0.02 -0.17 -0.04 0.93 0.48 3dupA1 LEU 167 HD23 -0.70 0.01 -0.14 -0.04 0.89 0.01 3dupA1 ILE 168 H -0.09 0.52 -0.29 -0.55 8.25 7.84 3dupA1 ILE 168 HA -0.08 0.02 0.32 -0.75 4.18 3.69 3dupA1 ILE 168 HB -0.05 0.10 0.16 -0.04 1.89 2.06 3dupA1 ILE 168 HG12 -0.06 -0.06 -0.08 -0.04 1.49 1.25 3dupA1 ILE 168 HG13 -0.09 0.09 -0.06 -0.04 1.21 1.11 3dupA1 ILE 168 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3dupA1 ILE 168 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 3dupA1 LYS 169 H -0.04 0.57 -0.08 -0.55 8.42 8.31 3dupA1 LYS 169 HA -0.02 -0.01 0.44 -0.75 4.32 3.97 3dupA1 LYS 169 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 3dupA1 LYS 169 HB3 -0.01 0.12 0.20 -0.04 1.79 2.06 3dupA1 LYS 169 HG2 0.00 0.01 -0.27 -0.04 1.46 1.16 3dupA1 LYS 169 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3dupA1 LYS 169 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3dupA1 LYS 169 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3dupA1 LYS 169 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 3dupA1 LYS 169 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3dupA1 GLU 170 H -0.04 0.71 -0.12 -0.55 8.60 8.61 3dupA1 GLU 170 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 3dupA1 GLU 170 HB2 -0.05 0.11 0.01 -0.04 2.09 2.11 3dupA1 GLU 170 HB3 -0.03 -0.05 -0.10 -0.04 1.99 1.77 3dupA1 GLU 170 HG2 -0.02 0.17 0.00 -0.04 2.34 2.45 3dupA1 GLU 170 HG3 -0.03 -0.04 -0.16 -0.04 2.34 2.07 3dupA1 CYS 171 H -0.05 0.58 -0.26 -0.55 8.50 8.22 3dupA1 CYS 171 HA -0.05 0.01 0.36 -0.75 4.58 4.15 3dupA1 CYS 171 HB2 -0.07 0.13 0.15 -0.04 2.97 3.13 3dupA1 CYS 171 HB3 -0.09 0.03 -0.04 -0.04 2.97 2.83 3dupA1 ALA 172 H -0.03 0.46 -0.14 -0.55 8.40 8.15 3dupA1 ALA 172 HA -0.01 -0.03 0.50 -0.75 4.34 4.05 3dupA1 ALA 172 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3dupA1 GLU 173 H -0.00 0.61 0.01 -0.55 8.60 8.67 3dupA1 GLU 173 HA 0.02 0.03 0.30 -0.75 4.29 3.89 3dupA1 GLU 173 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 3dupA1 GLU 173 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 3dupA1 GLU 173 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 3dupA1 GLU 173 HG3 0.00 0.11 0.11 -0.04 2.34 2.52 3dupA1 GLU 174 H 0.02 0.65 -0.09 -0.55 8.60 8.64 3dupA1 GLU 174 HA 0.07 -0.02 0.51 -0.75 4.29 4.10 3dupA1 GLU 174 HB2 0.05 0.16 0.10 -0.04 2.09 2.37 3dupA1 GLU 174 HB3 0.12 -0.00 0.02 -0.04 1.99 2.09 3dupA1 GLU 174 HG2 0.03 -0.08 -0.01 -0.04 2.34 2.24 3dupA1 GLU 174 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 3dupA1 ALA 175 H 0.02 0.18 -0.11 -0.55 8.40 7.94 3dupA1 ALA 175 HA -0.07 0.21 0.84 -0.75 4.34 4.58 3dupA1 ALA 175 HB3 -0.18 0.01 -0.06 -0.04 1.41 1.14 3dupA1 ASP 176 H 0.02 0.19 0.05 -0.55 8.40 8.11 3dupA1 ASP 176 HA 0.03 0.06 0.43 -0.75 4.63 4.39 3dupA1 ASP 176 HB2 0.06 0.03 -0.04 -0.04 2.71 2.72 3dupA1 ASP 176 HB3 0.03 0.06 0.21 -0.04 2.70 2.96 3dupA1 LEU 177 H -0.00 0.58 -0.11 -0.55 8.37 8.29 3dupA1 LEU 177 HA 0.06 0.18 0.81 -0.75 4.35 4.65 3dupA1 LEU 177 HB2 -0.14 0.07 -0.10 -0.04 1.64 1.42 3dupA1 LEU 177 HB3 -0.12 -0.03 -0.00 -0.04 1.64 1.45 3dupA1 LEU 177 HG -0.23 -0.03 -0.27 -0.04 1.64 1.07 3dupA1 LEU 177 HD13 -0.94 0.00 -0.06 -0.04 0.93 -0.11 3dupA1 LEU 177 HD23 -0.26 -0.00 -0.14 -0.04 0.89 0.44 3dupA1 PRO 178 HA -0.02 0.10 0.32 -0.51 4.44 4.33 3dupA1 PRO 178 HB2 -0.02 -0.13 0.01 -0.04 2.28 2.10 3dupA1 PRO 178 HB3 0.00 0.11 0.08 -0.04 2.02 2.18 3dupA1 PRO 178 HG2 -0.05 -0.14 0.05 -0.04 2.03 1.85 3dupA1 PRO 178 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 3dupA1 PRO 178 HD2 -0.08 0.09 0.21 -0.04 3.68 3.87 3dupA1 PRO 178 HD3 0.10 0.39 0.19 -0.04 3.65 4.28 3dupA1 GLU 179 H -0.03 0.17 0.15 -0.55 8.60 8.34 3dupA1 GLU 179 HA -0.05 0.12 0.30 -0.75 4.29 3.90 3dupA1 GLU 179 HB2 -0.03 0.05 0.12 -0.04 2.09 2.20 3dupA1 GLU 179 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.00 3dupA1 GLU 179 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.10 3dupA1 GLU 179 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 3dupA1 ALA 180 H -0.03 0.06 -0.16 -0.55 8.40 7.72 3dupA1 ALA 180 HA -0.03 0.09 0.33 -0.75 4.34 3.98 3dupA1 ALA 180 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 3dupA1 LEU 181 H -0.08 0.11 -0.25 -0.55 8.37 7.61 3dupA1 LEU 181 HA -0.09 0.12 0.65 -0.75 4.35 4.27 3dupA1 LEU 181 HB2 -0.18 0.05 0.06 -0.04 1.64 1.53 3dupA1 LEU 181 HB3 -0.25 0.05 -0.11 -0.04 1.64 1.28 3dupA1 LEU 181 HG -0.09 -0.07 -0.03 -0.04 1.64 1.41 3dupA1 LEU 181 HD13 -0.23 0.00 0.01 -0.04 0.93 0.67 3dupA1 LEU 181 HD23 -0.14 0.01 0.02 -0.04 0.89 0.74 3dupA1 ALA 182 H -0.11 0.58 -0.09 -0.55 8.40 8.22 3dupA1 ALA 182 HA -0.12 0.02 0.34 -0.75 4.34 3.83 3dupA1 ALA 182 HB3 -0.10 0.00 -0.07 -0.04 1.41 1.21 3dupA1 ARG 183 H -0.06 0.50 -0.35 -0.55 8.46 8.00 3dupA1 ARG 183 HA -0.04 0.04 0.50 -0.75 4.34 4.09 3dupA1 ARG 183 HB2 -0.03 0.11 0.06 -0.04 1.90 1.99 3dupA1 ARG 183 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 3dupA1 ARG 183 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 3dupA1 ARG 183 HG3 -0.04 0.04 -0.00 -0.04 1.67 1.63 3dupA1 ARG 183 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 3dupA1 ARG 183 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3dupA1 GLN 184 H -0.05 0.38 -0.35 -0.55 8.47 7.91 3dupA1 GLN 184 HA -0.01 0.05 0.65 -0.75 4.36 4.30 3dupA1 GLN 184 HB2 -0.06 0.18 0.14 -0.04 2.15 2.37 3dupA1 GLN 184 HB3 -0.03 -0.08 0.10 -0.04 2.02 1.97 3dupA1 GLN 184 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.33 3dupA1 GLN 184 HG3 -0.03 0.13 0.09 -0.04 2.39 2.53 3dupA1 GLN 184 HE21 -0.03 -0.10 -0.04 -0.04 6.97 6.76 3dupA1 GLN 184 HE22 -0.03 0.08 -0.03 -0.04 7.69 7.67 3dupA1 ALA 185 H -0.03 0.25 -0.39 -0.55 8.40 7.69 3dupA1 ALA 185 HA 0.05 0.09 0.53 -0.75 4.34 4.26 3dupA1 ALA 185 HB3 0.03 -0.03 -0.06 -0.04 1.41 1.31 3dupA1 ILE 186 H 0.13 0.55 0.40 -0.55 8.25 8.77 3dupA1 ILE 186 HA 0.12 0.25 1.05 -0.75 4.18 4.85 3dupA1 ILE 186 HB 0.04 0.05 0.11 -0.04 1.89 2.04 3dupA1 ILE 186 HG12 0.09 0.03 0.14 -0.04 1.49 1.72 3dupA1 ILE 186 HG13 0.09 -0.15 0.07 -0.04 1.21 1.17 3dupA1 ILE 186 HG23 0.05 0.04 -0.00 -0.04 0.93 0.97 3dupA1 ILE 186 HD13 0.04 0.00 -0.00 -0.04 0.88 0.88 3dupA1 PRO 187 HA -0.64 0.22 0.78 -0.51 4.44 4.29 3dupA1 PRO 187 HB2 -0.20 -0.02 0.07 -0.04 2.28 2.09 3dupA1 PRO 187 HB3 -0.42 -0.01 0.13 -0.04 2.02 1.67 3dupA1 PRO 187 HG2 -0.03 0.02 0.13 -0.04 2.03 2.10 3dupA1 PRO 187 HG3 0.01 -0.01 0.10 -0.04 2.03 2.10 3dupA1 PRO 187 HD2 0.04 0.09 0.27 -0.04 3.68 4.04 3dupA1 PRO 187 HD3 0.14 0.20 0.21 -0.04 3.65 4.15 3dupA1 VAL 188 H -0.23 0.56 0.36 -0.55 8.24 8.38 3dupA1 VAL 188 HA -0.05 0.20 0.93 -0.75 4.13 4.46 3dupA1 VAL 188 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 3dupA1 VAL 188 HG13 0.04 0.03 -0.20 -0.04 0.97 0.80 3dupA1 VAL 188 HG23 0.03 0.00 -0.36 -0.04 0.95 0.58 3dupA1 GLY 189 H -0.12 0.16 0.27 -0.55 8.43 8.20 3dupA1 GLY 189 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 3dupA1 GLY 189 HA3 -0.05 0.24 0.94 -0.51 4.01 4.63 3dupA1 ALA 190 H -0.06 0.33 0.25 -0.55 8.40 8.37 3dupA1 ALA 190 HA -0.15 0.22 0.91 -0.75 4.34 4.57 3dupA1 ALA 190 HB3 -0.30 -0.01 -0.07 -0.04 1.41 0.99 3dupA1 ILE 191 H -0.18 0.54 0.35 -0.55 8.25 8.41 3dupA1 ILE 191 HA -0.07 0.39 1.01 -0.75 4.18 4.75 3dupA1 ILE 191 HB -0.09 -0.09 0.12 -0.04 1.89 1.79 3dupA1 ILE 191 HG12 -0.05 0.08 0.06 -0.04 1.49 1.54 3dupA1 ILE 191 HG13 -0.07 -0.01 -0.28 -0.04 1.21 0.81 3dupA1 ILE 191 HG23 0.06 0.01 -0.13 -0.04 0.93 0.82 3dupA1 ILE 191 HD13 -0.08 -0.04 -0.27 -0.04 0.88 0.46 3dupA1 THR 192 H -0.04 0.64 0.28 -0.55 8.28 8.62 3dupA1 THR 192 HA -0.19 0.00 1.03 -0.75 4.39 4.47 3dupA1 THR 192 HB -0.05 0.00 -0.12 -0.04 4.32 4.12 3dupA1 THR 192 HG23 -0.08 0.10 -0.16 -0.04 1.22 1.04 3dupA1 TYR 193 H -0.45 0.55 0.34 -0.55 8.29 8.18 3dupA1 TYR 193 HA 0.01 0.16 0.69 -0.75 4.56 4.66 3dupA1 TYR 193 HB2 0.04 0.31 0.10 -0.04 3.06 3.47 3dupA1 TYR 193 HB3 0.01 -0.01 -0.07 -0.04 2.98 2.87 3dupA1 TYR 193 HD2 0.01 0.07 -0.19 -0.04 7.15 7.01 3dupA1 TYR 193 HE2 0.05 -0.04 -0.10 -0.04 6.85 6.72 3dupA1 CYS 194 H 0.23 0.26 0.15 -0.55 8.50 8.59 3dupA1 CYS 194 HA 0.04 0.30 0.62 -0.75 4.58 4.78 3dupA1 CYS 194 HB2 -0.07 0.05 -0.14 -0.04 2.97 2.77 3dupA1 CYS 194 HB3 -0.09 -0.04 -0.06 -0.04 2.97 2.74 3dupA1 GLU 196 HA -0.03 -0.12 0.46 -0.75 4.29 3.85 3dupA1 GLU 196 HB2 0.00 -0.22 0.18 -0.04 2.09 2.01 3dupA1 GLU 196 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 3dupA1 GLU 196 HG2 0.04 0.06 -0.17 -0.04 2.34 2.23 3dupA1 GLU 196 HG3 0.08 0.16 0.10 -0.04 2.34 2.65 3dupA1 SER 197 H 0.02 0.52 0.19 -0.55 8.46 8.64 3dupA1 SER 197 HA -0.06 0.24 0.80 -0.75 4.49 4.71 3dupA1 SER 197 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 3dupA1 SER 197 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.82 3dupA1 PRO 198 HA -0.00 0.11 0.42 -0.51 4.44 4.45 3dupA1 PRO 198 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 3dupA1 PRO 198 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 3dupA1 PRO 198 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 3dupA1 PRO 198 HG3 -0.03 0.07 0.10 -0.04 2.03 2.12 3dupA1 PRO 198 HD2 -0.04 0.04 0.18 -0.04 3.68 3.82 3dupA1 PRO 198 HD3 -0.08 0.18 0.20 -0.04 3.65 3.91 3dupA1 ALA 199 H 0.02 0.00 -0.29 -0.55 8.40 7.58 3dupA1 ALA 199 HA 0.01 0.25 0.78 -0.75 4.34 4.63 3dupA1 ALA 199 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 3dupA1 GLY 200 H 0.06 0.15 -0.30 -0.55 8.43 7.78 3dupA1 GLY 200 HA2 0.22 0.05 0.23 -0.51 4.01 3.99 3dupA1 GLY 200 HA3 0.11 0.28 0.46 -0.51 4.01 4.35 3dupA1 ILE 201 H 0.07 0.57 0.28 -0.55 8.25 8.63 3dupA1 ILE 201 HA -0.07 0.00 0.81 -0.75 4.18 4.17 3dupA1 ILE 201 HB 0.00 0.03 0.14 -0.04 1.89 2.02 3dupA1 ILE 201 HG12 -0.57 0.00 -0.38 -0.04 1.49 0.50 3dupA1 ILE 201 HG13 -0.91 0.00 -0.15 -0.04 1.21 0.11 3dupA1 ILE 201 HG23 -0.10 0.01 -0.24 -0.04 0.93 0.56 3dupA1 ILE 201 HD13 -0.63 0.03 -0.12 -0.04 0.88 0.11 3dupA1 LYS 202 H 0.02 0.30 0.05 -0.55 8.42 8.23 3dupA1 LYS 202 HA 0.06 0.25 0.78 -0.75 4.32 4.65 3dupA1 LYS 202 HB2 0.16 0.08 0.10 -0.04 1.87 2.17 3dupA1 LYS 202 HB3 0.20 -0.01 -0.02 -0.04 1.79 1.92 3dupA1 LYS 202 HG2 0.12 0.05 -0.15 -0.04 1.46 1.44 3dupA1 LYS 202 HG3 0.08 -0.12 -0.35 -0.04 1.46 1.03 3dupA1 LYS 202 HD2 0.11 -0.04 -0.10 -0.04 1.69 1.62 3dupA1 LYS 202 HD3 0.10 0.06 -0.09 -0.04 1.68 1.72 3dupA1 LYS 202 HE2 0.43 -0.03 -0.07 -0.04 2.99 3.27 3dupA1 LYS 202 HE3 0.39 0.02 -0.09 -0.04 2.99 3.27 3dupA1 PRO 203 HA -0.11 0.33 0.87 -0.51 4.44 5.02 3dupA1 PRO 203 HB2 -0.03 -0.04 0.14 -0.04 2.28 2.31 3dupA1 PRO 203 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 3dupA1 PRO 203 HG2 0.07 0.04 -0.30 -0.04 2.03 1.79 3dupA1 PRO 203 HG3 0.13 0.03 -0.17 -0.04 2.03 1.99 3dupA1 PRO 203 HD2 0.01 0.14 -0.11 -0.04 3.68 3.69 3dupA1 PRO 203 HD3 0.06 0.22 -0.34 -0.04 3.65 3.54 3dupA1 ASP 204 H -0.57 0.47 0.15 -0.55 8.40 7.91 3dupA1 ASP 204 HA -0.31 0.16 0.85 -0.75 4.63 4.58 3dupA1 ASP 204 HB2 -1.25 0.00 -0.04 -0.04 2.71 1.38 3dupA1 ASP 204 HB3 -0.28 -0.01 -0.15 -0.04 2.70 2.21 3dupA1 THR 205 H -0.32 0.68 0.40 -0.55 8.28 8.49 3dupA1 THR 205 HA -0.29 0.35 1.05 -0.75 4.39 4.75 3dupA1 THR 205 HB -0.06 -0.04 0.18 -0.04 4.32 4.37 3dupA1 THR 205 HG23 -0.72 -0.03 -0.15 -0.04 1.22 0.28 3dupA1 LEU 206 H -0.25 0.77 0.30 -0.55 8.37 8.64 3dupA1 LEU 206 HA -0.03 0.15 0.93 -0.75 4.35 4.63 3dupA1 LEU 206 HB2 -0.17 -0.08 0.08 -0.04 1.64 1.43 3dupA1 LEU 206 HB3 -0.18 0.01 -0.13 -0.04 1.64 1.31 3dupA1 LEU 206 HG -0.04 0.08 -0.13 -0.04 1.64 1.50 3dupA1 LEU 206 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.35 3dupA1 LEU 206 HD23 0.04 0.00 -0.33 -0.04 0.89 0.57 3dupA1 PHE 207 H 0.09 0.67 0.35 -0.55 8.34 8.89 3dupA1 PHE 207 HA -0.12 0.13 0.95 -0.75 4.62 4.83 3dupA1 PHE 207 HB2 -0.02 0.02 0.23 -0.04 3.15 3.34 3dupA1 PHE 207 HB3 -0.14 0.01 0.07 -0.04 3.06 2.96 3dupA1 PHE 207 HD2 -0.29 0.08 0.05 -0.04 7.28 7.08 3dupA1 PHE 207 HE2 -0.58 -0.00 -0.03 -0.04 7.38 6.73 3dupA1 PHE 207 HZ -0.68 -0.06 -0.03 -0.04 7.32 6.51 3dupA1 LEU 208 H -0.05 0.65 0.43 -0.55 8.37 8.85 3dupA1 LEU 208 HA 0.17 0.27 0.73 -0.75 4.35 4.77 3dupA1 LEU 208 HB2 -0.03 -0.08 -0.15 -0.04 1.64 1.34 3dupA1 LEU 208 HB3 0.06 0.04 -0.08 -0.04 1.64 1.62 3dupA1 LEU 208 HG -0.05 0.07 -0.10 -0.04 1.64 1.51 3dupA1 LEU 208 HD13 -0.03 -0.00 -0.27 -0.04 0.93 0.58 3dupA1 LEU 208 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 3dupA1 TYR 209 H 0.27 0.60 0.43 -0.55 8.29 9.03 3dupA1 TYR 209 HA 0.08 0.27 0.91 -0.75 4.56 5.06 3dupA1 TYR 209 HB2 0.06 -0.03 -0.03 -0.04 3.06 3.02 3dupA1 TYR 209 HB3 0.04 0.04 -0.16 -0.04 2.98 2.86 3dupA1 TYR 209 HD2 0.04 0.09 -0.43 -0.04 7.15 6.82 3dupA1 TYR 209 HE2 0.00 -0.01 -0.16 -0.04 6.85 6.65 3dupA1 ASP 210 H 0.19 0.63 0.31 -0.55 8.40 8.99 3dupA1 ASP 210 HA 0.33 0.19 1.02 -0.75 4.63 5.42 3dupA1 ASP 210 HB2 0.23 0.03 0.12 -0.04 2.71 3.06 3dupA1 ASP 210 HB3 0.50 -0.02 -0.06 -0.04 2.70 3.09 3dupA1 LEU 211 H 0.14 0.74 0.28 -0.55 8.37 8.98 3dupA1 LEU 211 HA -0.04 0.13 0.68 -0.75 4.35 4.37 3dupA1 LEU 211 HB2 -0.02 0.00 -0.16 -0.04 1.64 1.42 3dupA1 LEU 211 HB3 -0.07 -0.04 0.00 -0.04 1.64 1.50 3dupA1 LEU 211 HG -0.17 -0.02 -0.46 -0.04 1.64 0.96 3dupA1 LEU 211 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.62 3dupA1 LEU 211 HD23 -0.17 -0.02 -0.21 -0.04 0.89 0.44 3dupA1 ALA 212 H -0.19 0.18 0.07 -0.55 8.40 7.90 3dupA1 ALA 212 HA -0.82 0.15 0.73 -0.75 4.34 3.65 3dupA1 ALA 212 HB3 -0.10 -0.01 0.11 -0.04 1.41 1.37 3dupA1 LEU 213 H -0.15 0.85 0.41 -0.55 8.37 8.94 3dupA1 LEU 213 HA -0.12 0.11 0.59 -0.75 4.35 4.18 3dupA1 LEU 213 HB2 0.14 0.02 -0.03 -0.04 1.64 1.73 3dupA1 LEU 213 HB3 0.04 0.06 -0.01 -0.04 1.64 1.70 3dupA1 LEU 213 HG -0.14 0.03 -0.17 -0.04 1.64 1.32 3dupA1 LEU 213 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 3dupA1 LEU 213 HD23 -0.57 -0.00 -0.10 -0.04 0.89 0.18 3dupA1 PRO 214 HA 0.05 0.06 0.61 -0.51 4.44 4.64 3dupA1 PRO 214 HB2 0.10 -0.12 0.00 -0.04 2.28 2.22 3dupA1 PRO 214 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 3dupA1 PRO 214 HG2 0.02 0.04 0.07 -0.04 2.03 2.11 3dupA1 PRO 214 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3dupA1 PRO 214 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 3dupA1 PRO 214 HD3 -0.10 0.20 0.21 -0.04 3.65 3.91 3dupA1 GLU 215 H 0.07 0.12 0.18 -0.55 8.60 8.42 3dupA1 GLU 215 HA 0.11 0.10 0.38 -0.75 4.29 4.13 3dupA1 GLU 215 HB2 0.05 -0.05 0.10 -0.04 2.09 2.16 3dupA1 GLU 215 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 3dupA1 GLU 215 HG2 0.05 -0.02 0.14 -0.04 2.34 2.47 3dupA1 GLU 215 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 3dupA1 ASP 216 H 0.09 -0.06 -0.33 -0.55 8.40 7.55 3dupA1 ASP 216 HA 0.08 0.23 0.60 -0.75 4.63 4.78 3dupA1 ASP 216 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 3dupA1 ASP 216 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.65 3dupA1 PHE 217 H 0.21 0.27 -0.32 -0.55 8.34 7.95 3dupA1 PHE 217 HA -0.07 0.02 0.60 -0.75 4.62 4.42 3dupA1 PHE 217 HB2 -0.07 -0.11 0.07 -0.04 3.15 3.00 3dupA1 PHE 217 HB3 -0.05 0.10 0.03 -0.04 3.06 3.10 3dupA1 PHE 217 HD2 -0.29 -0.04 -0.13 -0.04 7.28 6.77 3dupA1 PHE 217 HE2 -0.43 0.05 -0.05 -0.04 7.38 6.91 3dupA1 PHE 217 HZ -0.36 0.13 -0.24 -0.04 7.32 6.80 3dupA1 ARG 218 H -1.03 0.19 0.14 -0.55 8.46 7.20 3dupA1 ARG 218 HA -0.95 0.20 0.72 -0.75 4.34 3.55 3dupA1 ARG 218 HB2 -0.50 -0.07 0.08 -0.04 1.90 1.37 3dupA1 ARG 218 HB3 -0.49 0.07 -0.01 -0.04 1.80 1.32 3dupA1 ARG 218 HG2 -0.13 0.06 -0.39 -0.04 1.67 1.17 3dupA1 ARG 218 HG3 -0.05 -0.08 -0.05 -0.04 1.67 1.45 3dupA1 ARG 218 HD2 0.13 -0.03 -0.01 -0.04 3.22 3.27 3dupA1 ARG 218 HD3 0.21 0.17 0.01 -0.04 3.22 3.57 3dupA1 PRO 219 HA -0.92 0.31 0.67 -0.51 4.44 3.99 3dupA1 PRO 219 HB2 -2.25 0.01 -0.09 -0.04 2.28 -0.10 3dupA1 PRO 219 HB3 -0.92 0.01 0.03 -0.04 2.02 1.10 3dupA1 PRO 219 HG2 -1.22 -0.02 0.02 -0.04 2.03 0.78 3dupA1 PRO 219 HG3 -1.39 0.00 -0.04 -0.04 2.03 0.57 3dupA1 PRO 219 HD2 -2.51 0.11 0.13 -0.04 3.68 1.37 3dupA1 PRO 219 HD3 -2.04 0.10 -0.06 -0.04 3.65 1.62 3dupA1 HIS 220 H -0.36 0.50 0.08 -0.55 8.41 8.09 3dupA1 HIS 220 HA -0.00 0.15 0.73 -0.75 4.63 4.75 3dupA1 HIS 220 HB2 -0.08 -0.04 -0.03 -0.04 3.26 3.07 3dupA1 HIS 220 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.05 3dupA1 HIS 220 HD2 -0.08 -0.02 -0.03 -0.04 6.97 6.80 3dupA1 HIS 220 HE1 -0.23 -0.06 0.02 -0.04 7.75 7.44 3dupA1 ASN 221 H 0.22 0.17 -0.00 -0.55 8.53 8.37 3dupA1 ASN 221 HA 0.26 0.37 0.28 -0.75 4.76 4.92 3dupA1 ASN 221 HB2 0.02 -0.07 0.08 -0.04 2.88 2.87 3dupA1 ASN 221 HB3 0.08 0.03 -0.06 -0.04 2.79 2.80 3dupA1 ASN 221 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 3dupA1 ASN 221 HD22 -0.03 0.03 0.01 -0.04 7.74 7.72 3dupA1 THR 222 H 0.09 0.49 -0.03 -0.55 8.28 8.29 3dupA1 THR 222 HA 0.03 -0.02 0.22 -0.75 4.39 3.87 3dupA1 THR 222 HB 0.03 0.19 0.19 -0.04 4.32 4.69 3dupA1 THR 222 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 3dupA1 ASP 223 H 0.04 0.45 0.07 -0.55 8.40 8.42 3dupA1 ASP 223 HA 0.02 0.19 0.82 -0.75 4.63 4.90 3dupA1 ASP 223 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 3dupA1 ASP 223 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 3dupA1 GLY 224 H 0.03 0.47 -0.28 -0.55 8.43 8.11 3dupA1 GLY 224 HA2 -0.00 0.10 0.33 -0.51 4.01 3.93 3dupA1 GLY 224 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 3dupA1 GLU 225 H 0.01 0.04 -0.53 -0.55 8.60 7.57 3dupA1 GLU 225 HA -0.01 0.08 0.39 -0.75 4.29 4.00 3dupA1 GLU 225 HB2 0.01 0.01 0.04 -0.04 2.09 2.10 3dupA1 GLU 225 HB3 -0.01 0.01 0.08 -0.04 1.99 2.04 3dupA1 GLU 225 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 3dupA1 GLU 225 HG3 0.01 0.05 -0.06 -0.04 2.34 2.30 3dupA1 ALA 227 HA -0.07 -0.07 0.25 -0.75 4.34 3.69 3dupA1 ALA 227 HB3 -0.08 -0.03 -0.02 -0.04 1.41 1.24 3dupA1 ASP 228 H -0.28 0.44 0.29 -0.55 8.40 8.31 3dupA1 ASP 228 HA -0.10 0.03 0.41 -0.75 4.63 4.22 3dupA1 ASP 228 HB2 0.03 0.00 0.20 -0.04 2.71 2.90 3dupA1 ASP 228 HB3 -0.02 0.14 0.01 -0.04 2.70 2.78 3dupA1 PHE 229 H 0.16 0.28 0.10 -0.55 8.34 8.33 3dupA1 PHE 229 HA 0.03 0.33 0.86 -0.75 4.62 5.09 3dupA1 PHE 229 HB2 -0.02 0.04 0.05 -0.04 3.15 3.19 3dupA1 PHE 229 HB3 0.21 0.04 0.04 -0.04 3.06 3.31 3dupA1 PHE 229 HD2 -0.03 0.02 -0.32 -0.04 7.28 6.91 3dupA1 PHE 229 HE2 -0.05 -0.02 -0.37 -0.04 7.38 6.89 3dupA1 PHE 229 HZ -0.05 0.25 -0.17 -0.04 7.32 7.31 3dupA1 LEU 231 HA -0.61 0.00 0.30 -0.75 4.35 3.30 3dupA1 LEU 231 HB2 -2.24 0.01 0.01 -0.04 1.64 -0.62 3dupA1 LEU 231 HB3 -0.51 -0.02 0.10 -0.04 1.64 1.16 3dupA1 LEU 231 HG -0.27 -0.03 -0.34 -0.04 1.64 0.96 3dupA1 LEU 231 HD13 -1.20 0.01 -0.38 -0.04 0.93 -0.68 3dupA1 LEU 231 HD23 -0.45 0.01 -0.08 -0.04 0.89 0.33 3dupA1 TRP 232 H 0.06 0.62 0.28 -0.55 7.97 8.38 3dupA1 TRP 232 HA -0.02 0.23 0.91 -0.75 4.62 4.99 3dupA1 TRP 232 HB2 -0.01 -0.02 0.06 -0.04 3.23 3.23 3dupA1 TRP 232 HB3 -0.02 0.01 -0.05 -0.04 3.23 3.13 3dupA1 TRP 232 HD1 -0.02 0.24 -0.47 -0.04 7.22 6.93 3dupA1 TRP 232 HE1 0.01 0.01 -0.12 -0.04 10.20 10.06 3dupA1 TRP 232 HE3 0.10 -0.08 -0.26 -0.04 7.59 7.32 3dupA1 TRP 232 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 3dupA1 TRP 232 HZ3 0.21 -0.01 -0.11 -0.04 7.13 7.18 3dupA1 TRP 232 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 3dupA1 PRO 233 HA -0.73 0.23 0.64 -0.51 4.44 4.07 3dupA1 PRO 233 HB2 -0.13 -0.22 0.08 -0.04 2.28 1.96 3dupA1 PRO 233 HB3 -0.28 0.12 0.13 -0.04 2.02 1.94 3dupA1 PRO 233 HG2 -0.11 0.04 0.10 -0.04 2.03 2.01 3dupA1 PRO 233 HG3 -0.13 0.10 0.08 -0.04 2.03 2.04 3dupA1 PRO 233 HD2 -0.13 0.04 0.22 -0.04 3.68 3.77 3dupA1 PRO 233 HD3 0.03 0.26 0.23 -0.04 3.65 4.12 3dupA1 ALA 234 H -0.15 0.89 0.33 -0.55 8.40 8.93 3dupA1 ALA 234 HA -0.02 0.04 0.31 -0.75 4.34 3.92 3dupA1 ALA 234 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 3dupA1 ALA 235 H -0.03 0.17 -0.17 -0.55 8.40 7.82 3dupA1 ALA 235 HA 0.04 0.07 0.33 -0.75 4.34 4.03 3dupA1 ALA 235 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3dupA1 LYS 236 H -0.02 0.21 -0.34 -0.55 8.42 7.71 3dupA1 LYS 236 HA -0.04 0.03 0.42 -0.75 4.32 3.99 3dupA1 LYS 236 HB2 -0.16 -0.04 0.08 -0.04 1.87 1.71 3dupA1 LYS 236 HB3 -0.04 0.20 0.07 -0.04 1.79 1.97 3dupA1 LYS 236 HG2 -0.55 -0.00 -0.17 -0.04 1.46 0.70 3dupA1 LYS 236 HG3 -0.37 -0.03 0.02 -0.04 1.46 1.04 3dupA1 LYS 236 HD2 -0.58 -0.01 0.02 -0.04 1.69 1.09 3dupA1 LYS 236 HD3 -1.25 0.02 -0.01 -0.04 1.68 0.41 3dupA1 LYS 236 HE2 -2.52 0.00 -0.06 -0.04 2.99 0.37 3dupA1 LYS 236 HE3 -0.77 -0.03 -0.03 -0.04 2.99 2.12 3dupA1 VAL 237 H 0.19 0.39 -0.24 -0.55 8.24 8.03 3dupA1 VAL 237 HA 0.53 0.05 0.41 -0.75 4.13 4.36 3dupA1 VAL 237 HB 0.04 0.14 0.10 -0.04 2.12 2.36 3dupA1 VAL 237 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 3dupA1 VAL 237 HG23 0.30 0.02 -0.08 -0.04 0.95 1.15 3dupA1 VAL 238 H 0.08 0.52 -0.08 -0.55 8.24 8.20 3dupA1 VAL 238 HA 0.07 0.01 0.29 -0.75 4.13 3.74 3dupA1 VAL 238 HB 0.10 0.07 0.10 -0.04 2.12 2.35 3dupA1 VAL 238 HG13 0.24 -0.01 -0.16 -0.04 0.97 1.01 3dupA1 VAL 238 HG23 0.05 0.04 -0.06 -0.04 0.95 0.94 3dupA1 GLU 239 H 0.09 0.62 -0.16 -0.55 8.60 8.61 3dupA1 GLU 239 HA 0.07 0.00 0.43 -0.75 4.29 4.04 3dupA1 GLU 239 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 3dupA1 GLU 239 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 3dupA1 GLU 239 HG2 0.05 0.21 0.08 -0.04 2.34 2.63 3dupA1 GLU 239 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 3dupA1 ALA 240 H 0.17 0.56 -0.25 -0.55 8.40 8.34 3dupA1 ALA 240 HA 0.17 -0.00 0.47 -0.75 4.34 4.22 3dupA1 ALA 240 HB3 0.48 0.02 0.07 -0.04 1.41 1.94 3dupA1 VAL 241 H 0.12 0.50 -0.24 -0.55 8.24 8.07 3dupA1 VAL 241 HA 0.14 0.05 0.42 -0.75 4.13 3.99 3dupA1 VAL 241 HB 0.09 0.10 0.10 -0.04 2.12 2.37 3dupA1 VAL 241 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 3dupA1 VAL 241 HG23 -0.48 0.00 -0.06 -0.04 0.95 0.37 3dupA1 ARG 242 H 0.17 0.46 -0.14 -0.55 8.46 8.40 3dupA1 ARG 242 HA -0.21 -0.12 0.16 -0.75 4.34 3.41 3dupA1 ARG 242 HB2 -0.47 0.00 0.07 -0.04 1.90 1.46 3dupA1 ARG 242 HB3 -0.14 0.10 0.12 -0.04 1.80 1.84 3dupA1 ARG 242 HG2 -0.34 0.08 -0.10 -0.04 1.67 1.26 3dupA1 ARG 242 HG3 -1.08 -0.19 0.06 -0.04 1.67 0.42 3dupA1 ARG 242 HD2 -0.17 0.05 -0.03 -0.04 3.22 3.03 3dupA1 ARG 242 HD3 -0.24 -0.02 -0.00 -0.04 3.22 2.91 3dupA1 THR 243 H 0.06 0.37 -0.35 -0.55 8.28 7.81 3dupA1 THR 243 HA -0.03 0.23 0.72 -0.75 4.39 4.56 3dupA1 THR 243 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 3dupA1 THR 243 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 3dupA1 THR 244 H 0.16 0.48 -0.02 -0.55 8.28 8.34 3dupA1 THR 244 HA 0.08 0.19 0.94 -0.75 4.39 4.84 3dupA1 THR 244 HB 0.10 -0.09 0.15 -0.04 4.32 4.44 3dupA1 THR 244 HG23 0.08 0.01 -0.13 -0.04 1.22 1.14 3dupA1 GLU 245 H 0.11 0.15 0.07 -0.55 8.60 8.39 3dupA1 GLU 245 HA 0.23 0.25 0.88 -0.75 4.29 4.90 3dupA1 GLU 245 HB2 0.09 -0.01 0.09 -0.04 2.09 2.22 3dupA1 GLU 245 HB3 0.12 0.04 0.17 -0.04 1.99 2.27 3dupA1 GLU 245 HG2 0.10 -0.05 -0.28 -0.04 2.34 2.07 3dupA1 GLU 245 HG3 0.07 -0.00 -0.03 -0.04 2.34 2.34 3dupA1 ALA 246 H 0.18 0.14 -0.28 -0.55 8.40 7.90 3dupA1 ALA 246 HA 0.03 0.10 0.36 -0.75 4.34 4.08 3dupA1 ALA 246 HB3 0.09 0.00 0.00 -0.04 1.41 1.46 3dupA1 PHE 247 H 0.30 0.08 -0.32 -0.55 8.34 7.85 3dupA1 PHE 247 HA -0.03 0.09 0.60 -0.75 4.62 4.53 3dupA1 PHE 247 HB2 -0.07 -0.01 -0.10 -0.04 3.15 2.93 3dupA1 PHE 247 HB3 -0.08 0.01 -0.19 -0.04 3.06 2.77 3dupA1 PHE 247 HD2 -0.01 -0.01 -0.33 -0.04 7.28 6.89 3dupA1 PHE 247 HE2 0.03 0.04 -0.15 -0.04 7.38 7.26 3dupA1 PHE 247 HZ -0.17 -0.01 -0.11 -0.04 7.32 6.99 3dupA1 LYS 248 H 0.05 0.75 0.22 -0.55 8.42 8.89 3dupA1 LYS 248 HA 0.09 0.08 0.48 -0.75 4.32 4.22 3dupA1 LYS 248 HB2 0.01 0.18 0.07 -0.04 1.87 2.09 3dupA1 LYS 248 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.80 3dupA1 LYS 248 HG2 -0.32 -0.27 -0.19 -0.04 1.46 0.64 3dupA1 LYS 248 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.39 3dupA1 LYS 248 HD2 0.02 0.16 -0.08 -0.04 1.69 1.76 3dupA1 LYS 248 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.57 3dupA1 LYS 248 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 3dupA1 LYS 248 HE3 0.04 0.06 -0.10 -0.04 2.99 2.95 3dupA1 PHE 249 H 0.31 0.15 0.14 -0.55 8.34 8.38 3dupA1 PHE 249 HA -0.02 0.15 0.18 -0.75 4.62 4.18 3dupA1 PHE 249 HB2 -0.04 0.08 0.03 -0.04 3.15 3.18 3dupA1 PHE 249 HB3 0.00 0.05 0.13 -0.04 3.06 3.21 3dupA1 PHE 249 HD2 -0.09 0.04 -0.04 -0.04 7.28 7.15 3dupA1 PHE 249 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 3dupA1 PHE 249 HZ 0.10 0.01 -0.06 -0.04 7.32 7.32 3dupA1 ASN 250 H -1.18 0.06 -0.17 -0.55 8.53 6.70 3dupA1 ASN 250 HA -0.32 0.20 0.51 -0.75 4.76 4.39 3dupA1 ASN 250 HB2 -0.23 0.01 -0.01 -0.04 2.88 2.61 3dupA1 ASN 250 HB3 -0.61 0.09 -0.04 -0.04 2.79 2.19 3dupA1 ASN 250 HD21 -0.07 -0.00 -0.14 -0.04 7.03 6.78 3dupA1 ASN 250 HD22 0.18 0.05 -0.13 -0.04 7.74 7.80 3dupA1 VAL 251 H -0.22 0.19 -0.31 -0.55 8.24 7.34 3dupA1 VAL 251 HA -0.12 0.01 0.44 -0.75 4.13 3.70 3dupA1 VAL 251 HB 0.08 0.20 0.01 -0.04 2.12 2.37 3dupA1 VAL 251 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 3dupA1 VAL 251 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.94 3dupA1 ASN 252 H -0.14 0.47 -0.38 -0.55 8.53 7.93 3dupA1 ASN 252 HA -0.29 -0.01 0.36 -0.75 4.76 4.07 3dupA1 ASN 252 HB2 -0.27 0.23 0.04 -0.04 2.88 2.84 3dupA1 ASN 252 HB3 -0.47 -0.04 -0.06 -0.04 2.79 2.18 3dupA1 ASN 252 HD21 -0.11 0.07 -0.13 -0.04 7.03 6.82 3dupA1 ASN 252 HD22 -0.16 0.20 0.03 -0.04 7.74 7.77 3dupA1 LEU 253 H -0.16 0.29 -0.39 -0.55 8.37 7.57 3dupA1 LEU 253 HA -0.10 0.02 0.38 -0.75 4.35 3.90 3dupA1 LEU 253 HB2 -0.11 0.10 0.05 -0.04 1.64 1.64 3dupA1 LEU 253 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 3dupA1 LEU 253 HG -0.16 0.03 0.06 -0.04 1.64 1.53 3dupA1 LEU 253 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 3dupA1 LEU 253 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.65 3dupA1 THR 254 H -0.15 0.30 -0.16 -0.55 8.28 7.72 3dupA1 THR 254 HA -0.07 0.03 0.35 -0.75 4.39 3.95 3dupA1 THR 254 HB -0.02 -0.02 -0.05 -0.04 4.32 4.19 3dupA1 THR 254 HG23 -0.25 0.03 -0.05 -0.04 1.22 0.90 3dupA1 VAL 255 H -0.17 0.55 -0.29 -0.55 8.24 7.78 3dupA1 VAL 255 HA -0.11 0.01 0.43 -0.75 4.13 3.70 3dupA1 VAL 255 HB -0.27 0.16 0.07 -0.04 2.12 2.03 3dupA1 VAL 255 HG13 -0.19 -0.01 -0.25 -0.04 0.97 0.48 3dupA1 VAL 255 HG23 -0.52 0.04 -0.13 -0.04 0.95 0.31 3dupA1 ILE 256 H -0.16 0.62 -0.10 -0.55 8.25 8.05 3dupA1 ILE 256 HA -0.39 -0.03 0.42 -0.75 4.18 3.43 3dupA1 ILE 256 HB -0.16 0.16 0.14 -0.04 1.89 1.98 3dupA1 ILE 256 HG12 -0.72 -0.11 -0.01 -0.04 1.49 0.62 3dupA1 ILE 256 HG13 -0.19 0.11 0.03 -0.04 1.21 1.12 3dupA1 ILE 256 HG23 -0.31 -0.02 -0.15 -0.04 0.93 0.41 3dupA1 ILE 256 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.79 3dupA1 ASP 257 H -0.09 0.62 -0.18 -0.55 8.40 8.20 3dupA1 ASP 257 HA -0.09 -0.00 0.38 -0.75 4.63 4.16 3dupA1 ASP 257 HB2 -0.06 0.04 0.03 -0.04 2.71 2.68 3dupA1 ASP 257 HB3 -0.02 0.08 0.08 -0.04 2.70 2.80 3dupA1 PHE 258 H 0.11 0.59 -0.21 -0.55 8.34 8.28 3dupA1 PHE 258 HA 0.05 0.02 0.44 -0.75 4.62 4.37 3dupA1 PHE 258 HB2 -0.05 0.09 0.09 -0.04 3.15 3.24 3dupA1 PHE 258 HB3 -0.10 0.10 0.11 -0.04 3.06 3.13 3dupA1 PHE 258 HD2 -0.09 0.03 -0.19 -0.04 7.28 6.98 3dupA1 PHE 258 HE2 -0.38 -0.02 -0.11 -0.04 7.38 6.84 3dupA1 PHE 258 HZ -1.01 -0.02 -0.12 -0.04 7.32 6.13 3dupA1 ALA 259 H 0.06 0.68 -0.19 -0.55 8.40 8.40 3dupA1 ALA 259 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 3dupA1 ALA 259 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 3dupA1 ILE 260 H -0.09 0.59 -0.18 -0.55 8.25 8.02 3dupA1 ILE 260 HA -0.01 0.00 0.50 -0.75 4.18 3.92 3dupA1 ILE 260 HB -0.11 0.15 0.18 -0.04 1.89 2.07 3dupA1 ILE 260 HG12 -0.27 -0.08 -0.03 -0.04 1.49 1.07 3dupA1 ILE 260 HG13 -0.18 -0.00 -0.01 -0.04 1.21 0.98 3dupA1 ILE 260 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3dupA1 ILE 260 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.44 3dupA1 ARG 261 H -0.09 0.60 -0.05 -0.55 8.46 8.37 3dupA1 ARG 261 HA -0.12 0.02 0.30 -0.75 4.34 3.79 3dupA1 ARG 261 HB2 -0.13 0.07 0.13 -0.04 1.90 1.93 3dupA1 ARG 261 HB3 -0.25 -0.05 0.03 -0.04 1.80 1.49 3dupA1 ARG 261 HG2 -0.09 -0.05 0.05 -0.04 1.67 1.54 3dupA1 ARG 261 HG3 -0.07 0.06 0.06 -0.04 1.67 1.67 3dupA1 ARG 261 HD2 -0.08 -0.02 0.03 -0.04 3.22 3.11 3dupA1 ARG 261 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 3dupA1 HIS 262 H -0.14 0.42 -0.31 -0.55 8.41 7.84 3dupA1 HIS 262 HA -0.23 0.15 0.80 -0.75 4.63 4.59 3dupA1 HIS 262 HB2 -0.55 0.10 0.05 -0.04 3.26 2.83 3dupA1 HIS 262 HB3 -0.31 -0.10 0.13 -0.04 3.20 2.88 3dupA1 HIS 262 HD2 -1.13 0.10 -0.00 -0.04 6.97 5.90 3dupA1 HIS 262 HE1 -0.44 -0.03 -0.05 -0.04 7.75 7.19 3dupA1 GLY 263 H -0.06 0.37 -0.35 -0.55 8.43 7.84 3dupA1 GLY 263 HA2 -0.01 0.10 0.33 -0.51 4.01 3.93 3dupA1 GLY 263 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.77 3dupA1 LEU 264 H 0.01 0.62 -0.00 -0.55 8.37 8.45 3dupA1 LEU 264 HA 0.03 0.07 0.48 -0.75 4.35 4.18 3dupA1 LEU 264 HB2 0.04 -0.05 0.04 -0.04 1.64 1.62 3dupA1 LEU 264 HB3 0.06 -0.08 -0.01 -0.04 1.64 1.57 3dupA1 LEU 264 HG 0.03 0.06 -0.15 -0.04 1.64 1.54 3dupA1 LEU 264 HD13 0.15 -0.03 -0.15 -0.04 0.93 0.86 3dupA1 LEU 264 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 3dupA1 ILE 265 H 0.04 0.28 -0.10 -0.55 8.25 7.92 3dupA1 ILE 265 HA 0.10 0.17 0.58 -0.75 4.18 4.27 3dupA1 ILE 265 HB 0.18 -0.07 0.01 -0.04 1.89 1.98 3dupA1 ILE 265 HG12 -0.01 -0.04 -0.30 -0.04 1.49 1.10 3dupA1 ILE 265 HG13 0.14 0.01 -0.21 -0.04 1.21 1.11 3dupA1 ILE 265 HG23 0.17 0.00 -0.13 -0.04 0.93 0.92 3dupA1 ILE 265 HD13 -0.20 0.01 -0.09 -0.04 0.88 0.56 3dupA1 ASP 266 H 0.09 0.18 0.08 -0.55 8.40 8.19 3dupA1 ASP 266 HA -0.05 0.28 0.77 -0.75 4.63 4.88 3dupA1 ASP 266 HB2 0.00 0.15 -0.24 -0.04 2.71 2.59 3dupA1 ASP 266 HB3 -0.01 -0.07 0.06 -0.04 2.70 2.64 3dupA1 PRO 267 HA -0.64 0.08 0.42 -0.51 4.44 3.78 3dupA1 PRO 267 HB2 -0.42 0.05 0.02 -0.04 2.28 1.89 3dupA1 PRO 267 HB3 -1.50 0.03 0.11 -0.04 2.02 0.62 3dupA1 PRO 267 HG2 -0.24 0.01 0.05 -0.04 2.03 1.81 3dupA1 PRO 267 HG3 -0.31 0.10 0.07 -0.04 2.03 1.84 3dupA1 PRO 267 HD2 -0.19 0.15 0.26 -0.04 3.68 3.86 3dupA1 PRO 267 HD3 -0.51 0.22 0.18 -0.04 3.65 3.49 3dupA1 ASP 268 H -0.14 0.07 -0.40 -0.55 8.40 7.38 3dupA1 ASP 268 HA -0.08 0.12 0.54 -0.75 4.63 4.47 3dupA1 ASP 268 HB2 -0.06 -0.04 0.01 -0.04 2.71 2.58 3dupA1 ASP 268 HB3 -0.04 0.04 -0.06 -0.04 2.70 2.61 3dupA1 ASN 269 H -0.04 0.30 -0.17 -0.55 8.53 8.07 3dupA1 ASN 269 HA -0.00 0.15 0.51 -0.75 4.76 4.67 3dupA1 ASN 269 HB2 0.01 -0.01 0.13 -0.04 2.88 2.96 3dupA1 ASN 269 HB3 -0.01 0.09 -0.12 -0.04 2.79 2.72 3dupA1 ASN 269 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.92 3dupA1 ASN 269 HD22 -0.01 0.02 -0.19 -0.04 7.74 7.52 3dupA1 GLU 270 H 0.03 0.40 0.20 -0.55 8.60 8.68 3dupA1 GLU 270 HA 0.10 0.19 0.77 -0.75 4.29 4.59 3dupA1 GLU 270 HB2 0.16 -0.14 0.11 -0.04 2.09 2.18 3dupA1 GLU 270 HB3 0.27 -0.07 0.03 -0.04 1.99 2.19 3dupA1 GLU 270 HG2 0.27 -0.05 -0.08 -0.04 2.34 2.44 3dupA1 GLU 270 HG3 0.25 0.15 -0.24 -0.04 2.34 2.46 3dupA1 PRO 271 HA 0.06 -0.01 0.34 -0.51 4.44 4.32 3dupA1 PRO 271 HB2 0.04 -0.02 0.05 -0.04 2.28 2.31 3dupA1 PRO 271 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 3dupA1 PRO 271 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 3dupA1 PRO 271 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 3dupA1 PRO 271 HD2 0.07 0.03 0.23 -0.04 3.68 3.96 3dupA1 PRO 271 HD3 0.05 0.42 0.43 -0.04 3.65 4.51 3dupA1 ASP 272 H 0.06 0.15 0.17 -0.55 8.40 8.23 3dupA1 ASP 272 HA 0.06 -0.02 0.35 -0.75 4.63 4.27 3dupA1 ASP 272 HB2 0.06 0.15 -0.18 -0.04 2.71 2.71 3dupA1 ASP 272 HB3 0.04 -0.06 0.12 -0.04 2.70 2.77 3dupA1 TYR 273 H 0.19 0.26 -0.17 -0.55 8.29 8.02 3dupA1 TYR 273 HA 0.03 0.09 0.24 -0.75 4.56 4.16 3dupA1 TYR 273 HB2 0.02 0.26 0.09 -0.04 3.06 3.39 3dupA1 TYR 273 HB3 0.01 -0.07 0.13 -0.04 2.98 3.02 3dupA1 TYR 273 HD2 0.01 -0.00 -0.17 -0.04 7.15 6.94 3dupA1 TYR 273 HE2 -0.02 0.05 -0.16 -0.04 6.85 6.68 3dupA1 GLN 274 H 0.16 0.09 -0.11 -0.55 8.47 8.07 3dupA1 GLN 274 HA 0.06 0.10 0.31 -0.75 4.36 4.08 3dupA1 GLN 274 HB2 0.07 -0.05 0.07 -0.04 2.15 2.21 3dupA1 GLN 274 HB3 0.05 0.06 -0.06 -0.04 2.02 2.02 3dupA1 GLN 274 HG2 0.09 0.04 0.02 -0.04 2.40 2.52 3dupA1 GLN 274 HG3 0.14 -0.02 0.03 -0.04 2.39 2.50 3dupA1 GLN 274 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3dupA1 GLN 274 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 3dupA1 GLU 275 H 0.04 0.04 -0.26 -0.55 8.60 7.87 3dupA1 GLU 275 HA 0.01 0.08 0.48 -0.75 4.29 4.10 3dupA1 GLU 275 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 3dupA1 GLU 275 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 3dupA1 GLU 275 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 3dupA1 GLU 275 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3dupA1 ILE 276 H -0.01 0.61 -0.08 -0.55 8.25 8.22 3dupA1 ILE 276 HA -0.01 0.03 0.49 -0.75 4.18 3.93 3dupA1 ILE 276 HB -0.11 0.14 0.11 -0.04 1.89 1.98 3dupA1 ILE 276 HG12 0.07 -0.07 -0.15 -0.04 1.49 1.30 3dupA1 ILE 276 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 3dupA1 ILE 276 HG23 -0.13 -0.00 -0.19 -0.04 0.93 0.57 3dupA1 ILE 276 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.82 3dupA1 LEU 277 H -0.15 0.51 -0.07 -0.55 8.37 8.11 3dupA1 LEU 277 HA -0.13 0.04 0.35 -0.75 4.35 3.85 3dupA1 LEU 277 HB2 -0.12 0.06 0.16 -0.04 1.64 1.71 3dupA1 LEU 277 HB3 -0.07 0.00 -0.06 -0.04 1.64 1.47 3dupA1 LEU 277 HG -0.19 0.00 0.01 -0.04 1.64 1.43 3dupA1 LEU 277 HD13 -0.71 0.01 -0.04 -0.04 0.93 0.15 3dupA1 LEU 277 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 3dupA1 ALA 278 H -0.03 0.47 -0.17 -0.55 8.40 8.13 3dupA1 ALA 278 HA -0.01 0.02 0.41 -0.75 4.34 4.00 3dupA1 ALA 278 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3dupA1 GLY 279 H -0.01 0.47 -0.23 -0.55 8.43 8.11 3dupA1 GLY 279 HA2 0.02 0.00 0.33 -0.51 4.01 3.86 3dupA1 GLY 279 HA3 0.01 0.03 0.30 -0.51 4.01 3.85 3dupA1 LEU 280 H -0.03 0.35 -0.35 -0.55 8.37 7.79 3dupA1 LEU 280 HA 0.00 0.05 0.59 -0.75 4.35 4.24 3dupA1 LEU 280 HB2 -0.06 0.13 0.10 -0.04 1.64 1.78 3dupA1 LEU 280 HB3 -0.05 -0.08 0.14 -0.04 1.64 1.61 3dupA1 LEU 280 HG -0.06 0.26 0.01 -0.04 1.64 1.80 3dupA1 LEU 280 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.62 3dupA1 LEU 280 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3dupA1 ARG 281 H -0.01 0.38 -0.32 -0.55 8.46 7.95 3dupA1 ARG 281 HA -0.02 0.03 0.87 -0.75 4.34 4.47 3dupA1 ARG 281 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 3dupA1 ARG 281 HB3 -0.01 -0.08 0.20 -0.04 1.80 1.87 3dupA1 ARG 281 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.48 3dupA1 ARG 281 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 3dupA1 ARG 281 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.12 3dupA1 ARG 281 HD3 -0.03 0.05 0.06 -0.04 3.22 3.26 3dupA1 GLY 282 H 0.04 0.44 -0.21 -0.55 8.43 8.15 3dupA1 GLY 282 HA2 0.04 -0.09 0.21 -0.51 4.01 3.66 3dupA1 GLY 282 HA3 0.07 0.08 0.33 -0.51 4.01 3.97 3dupA1 ARG 283 H 0.05 0.06 0.04 -0.55 8.46 8.07 3dupA1 ARG 283 HA 0.02 0.25 0.55 -0.75 4.34 4.41 3dupA1 ARG 283 HB2 0.05 -0.04 0.04 -0.04 1.90 1.91 3dupA1 ARG 283 HB3 0.04 0.00 0.01 -0.04 1.80 1.82 3dupA1 ARG 283 HG2 0.01 0.13 -0.39 -0.04 1.67 1.39 3dupA1 ARG 283 HG3 0.03 0.08 -0.12 -0.04 1.67 1.62 3dupA1 ARG 283 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.14 3dupA1 ARG 283 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15