============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 3 1.000 19.968 -5.984 8.866 -99.200 -91.000 PHE 11 1.000 37.524 6.125 7.616 -99.200 -91.000 TRP 14 1.040 38.897 -3.843 3.249 -99.200 -91.000 TRP6 14 1.020 40.171 -1.890 3.560 -99.200 -91.000 TRP 32 1.040 27.683 -6.492 1.197 -99.200 -91.000 TRP6 32 1.020 28.687 -7.055 3.261 -99.200 -91.000 TRP 46 1.040 33.236 -5.745 12.564 -99.200 -91.000 TRP6 46 1.020 32.184 -7.846 12.599 -99.200 -91.000 PHE 53 1.000 41.422 -8.596 4.667 -99.200 -91.000 TYR 75 0.840 30.000 -12.434 17.646 -99.200 -91.000 TYR 85 0.840 21.113 -8.405 11.995 -99.200 -91.000 PHE 90 1.000 7.327 -12.149 23.770 -99.200 -91.000 PHE 95 1.000 13.515 -8.101 20.684 -99.200 -91.000 PHE 96 1.000 16.468 -1.509 15.385 -99.200 -91.000 PHE 104 1.000 32.847 6.078 17.575 -99.200 -91.000 PHE 110 1.000 21.134 -1.836 13.329 -99.200 -91.000 PHE 149 1.000 41.375 0.290 32.070 -99.200 -91.000 TYR 154 0.840 36.690 -1.261 34.516 -99.200 -91.000 HIS 165 0.900 25.821 -1.286 40.444 -99.200 -91.000 TYR 169 0.840 37.988 4.425 32.444 -99.200 -91.000 TYR 172 0.840 34.407 9.753 26.050 -99.200 -91.000 PHE 173 1.000 33.517 4.776 25.215 -99.200 -91.000 TYR 181 0.840 22.816 -2.660 25.139 -99.200 -91.000 TYR 183 0.840 26.211 -0.177 32.336 -99.200 -91.000 PHE 192 1.000 16.665 2.720 19.812 -99.200 -91.000 TYR 200 0.840 15.964 -3.131 10.911 -99.200 -91.000 PHE 204 1.000 30.117 0.707 8.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du5A1 ALA 1 HA -0.12 -0.03 0.15 -0.75 4.34 3.58 1du5A1 ALA 1 HB3 -0.18 -0.04 -0.00 -0.04 1.41 1.14 1du5A1 VAL 2 H -0.22 0.13 0.16 -0.55 8.24 7.76 1du5A1 VAL 2 HA -0.04 0.33 0.98 -0.75 4.13 4.64 1du5A1 VAL 2 HB -0.14 -0.06 0.08 -0.04 2.12 1.96 1du5A1 VAL 2 HG13 -0.08 0.00 -0.22 -0.04 0.97 0.64 1du5A1 VAL 2 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1du5A1 PHE 3 H 0.06 0.64 0.24 -0.55 8.34 8.72 1du5A1 PHE 3 HA -0.08 0.22 0.94 -0.75 4.62 4.94 1du5A1 PHE 3 HB2 -0.25 -0.06 0.04 -0.04 3.15 2.83 1du5A1 PHE 3 HB3 -0.22 0.02 -0.14 -0.04 3.06 2.68 1du5A1 PHE 3 HD2 -0.18 0.01 -0.27 -0.04 7.28 6.80 1du5A1 PHE 3 HE2 -0.32 0.03 -0.24 -0.04 7.38 6.81 1du5A1 PHE 3 HZ -1.08 -0.03 -0.25 -0.04 7.32 5.92 1du5A1 THR 4 H -0.06 0.71 0.31 -0.55 8.28 8.69 1du5A1 THR 4 HA -0.06 0.20 0.98 -0.75 4.39 4.76 1du5A1 THR 4 HB -0.05 0.01 0.16 -0.04 4.32 4.39 1du5A1 THR 4 HG23 -0.03 -0.01 -0.14 -0.04 1.22 0.99 1du5A1 VAL 5 H -0.03 0.68 0.31 -0.55 8.24 8.66 1du5A1 VAL 5 HA -0.17 0.32 0.97 -0.75 4.13 4.50 1du5A1 VAL 5 HB 0.07 -0.03 0.12 -0.04 2.12 2.23 1du5A1 VAL 5 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 1du5A1 VAL 5 HG23 -0.16 -0.00 -0.26 -0.04 0.95 0.48 1du5A1 VAL 6 H -0.20 0.60 0.34 -0.55 8.24 8.43 1du5A1 VAL 6 HA 0.01 0.30 1.13 -0.75 4.13 4.81 1du5A1 VAL 6 HB -0.01 0.01 -0.10 -0.04 2.12 1.98 1du5A1 VAL 6 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 1du5A1 VAL 6 HG23 -0.02 -0.00 -0.29 -0.04 0.95 0.60 1du5A1 ASN 7 H 0.04 0.71 0.26 -0.55 8.53 9.00 1du5A1 ASN 7 HA 0.25 0.01 0.86 -0.75 4.76 5.12 1du5A1 ASN 7 HB2 0.12 -0.04 0.07 -0.04 2.88 2.99 1du5A1 ASN 7 HB3 -0.01 0.08 0.17 -0.04 2.79 2.99 1du5A1 ASN 7 HD21 -0.21 0.43 0.13 -0.04 7.03 7.34 1du5A1 ASN 7 HD22 -0.14 0.23 -0.22 -0.04 7.74 7.57 1du5A1 GLN 8 H 0.04 0.61 0.30 -0.55 8.47 8.87 1du5A1 GLN 8 HA -0.04 0.06 0.84 -0.75 4.36 4.47 1du5A1 GLN 8 HB2 -0.01 -0.12 -0.10 -0.04 2.15 1.88 1du5A1 GLN 8 HB3 -0.00 0.47 0.13 -0.04 2.02 2.58 1du5A1 GLN 8 HG2 -0.01 -0.03 0.15 -0.04 2.40 2.46 1du5A1 GLN 8 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.30 1du5A1 GLN 8 HE21 0.01 -0.24 0.05 -0.04 6.97 6.75 1du5A1 GLN 8 HE22 0.01 0.59 0.24 -0.04 7.69 8.49 1du5A1 CYS 9 H -0.14 -0.06 -0.03 -0.55 8.50 7.72 1du5A1 CYS 9 HA -0.23 0.14 0.54 -0.75 4.58 4.28 1du5A1 CYS 9 HB2 -0.74 0.05 0.03 -0.04 2.97 2.27 1du5A1 CYS 9 HB3 -1.84 -0.03 0.02 -0.04 2.97 1.09 1du5A1 PRO 10 HA -0.06 0.11 0.43 -0.51 4.44 4.41 1du5A1 PRO 10 HB2 0.09 -0.02 0.10 -0.04 2.28 2.42 1du5A1 PRO 10 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1du5A1 PRO 10 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 1du5A1 PRO 10 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1du5A1 PRO 10 HD2 0.03 0.06 0.13 -0.04 3.68 3.86 1du5A1 PRO 10 HD3 -0.10 0.14 0.28 -0.04 3.65 3.93 1du5A1 PHE 11 H -0.58 0.18 -0.71 -0.55 8.34 6.68 1du5A1 PHE 11 HA -0.00 0.13 0.80 -0.75 4.62 4.80 1du5A1 PHE 11 HB2 0.03 -0.01 0.09 -0.04 3.15 3.22 1du5A1 PHE 11 HB3 0.03 0.03 -0.08 -0.04 3.06 3.00 1du5A1 PHE 11 HD2 0.02 0.16 -0.23 -0.04 7.28 7.20 1du5A1 PHE 11 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.28 1du5A1 PHE 11 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1du5A1 THR 12 H 0.12 0.08 0.15 -0.55 8.28 8.09 1du5A1 THR 12 HA -0.20 0.20 0.70 -0.75 4.39 4.33 1du5A1 THR 12 HB -0.37 -0.06 0.07 -0.04 4.32 3.92 1du5A1 THR 12 HG23 -0.86 0.02 -0.22 -0.04 1.22 0.11 1du5A1 VAL 13 H -0.29 0.64 0.36 -0.55 8.24 8.41 1du5A1 VAL 13 HA 0.14 0.25 0.87 -0.75 4.13 4.64 1du5A1 VAL 13 HB -0.24 -0.05 -0.04 -0.04 2.12 1.75 1du5A1 VAL 13 HG13 -0.08 0.02 -0.17 -0.04 0.97 0.69 1du5A1 VAL 13 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.71 1du5A1 TRP 14 H 0.42 0.67 0.19 -0.55 7.97 8.71 1du5A1 TRP 14 HA -0.07 0.15 0.93 -0.75 4.62 4.87 1du5A1 TRP 14 HB2 0.05 -0.00 0.14 -0.04 3.23 3.38 1du5A1 TRP 14 HB3 0.01 0.07 0.01 -0.04 3.23 3.29 1du5A1 TRP 14 HD1 0.02 0.01 -0.16 -0.04 7.22 7.05 1du5A1 TRP 14 HE1 0.12 -0.01 -0.12 -0.04 10.20 10.15 1du5A1 TRP 14 HE3 0.03 0.27 -0.12 -0.04 7.59 7.72 1du5A1 TRP 14 HZ2 0.04 0.01 -0.07 -0.04 7.44 7.38 1du5A1 TRP 14 HZ3 0.03 -0.04 -0.00 -0.04 7.13 7.07 1du5A1 TRP 14 HH2 0.01 0.01 0.01 -0.04 7.19 7.19 1du5A1 ALA 15 H -0.07 0.33 0.11 -0.55 8.40 8.22 1du5A1 ALA 15 HA -0.04 0.12 0.77 -0.75 4.34 4.43 1du5A1 ALA 15 HB3 0.36 -0.01 0.01 -0.04 1.41 1.73 1du5A1 ALA 16 H -0.20 0.57 0.41 -0.55 8.40 8.63 1du5A1 ALA 16 HA -0.17 0.25 0.99 -0.75 4.34 4.65 1du5A1 ALA 16 HB3 -1.41 -0.01 -0.04 -0.04 1.41 -0.10 1du5A1 SER 17 H -0.06 0.69 0.21 -0.55 8.46 8.75 1du5A1 SER 17 HA -0.07 0.26 0.94 -0.75 4.49 4.88 1du5A1 SER 17 HB2 -0.19 -0.05 -0.21 -0.04 3.95 3.46 1du5A1 SER 17 HB3 -0.05 -0.13 0.05 -0.04 3.93 3.76 1du5A1 VAL 18 H 0.17 0.62 0.32 -0.55 8.24 8.81 1du5A1 VAL 18 HA 0.11 0.12 0.68 -0.75 4.13 4.29 1du5A1 VAL 18 HB 0.49 -0.04 -0.02 -0.04 2.12 2.51 1du5A1 VAL 18 HG13 0.20 0.01 -0.23 -0.04 0.97 0.91 1du5A1 VAL 18 HG23 0.27 0.05 -0.52 -0.04 0.95 0.71 1du5A1 PRO 19 HA 0.07 0.10 0.31 -0.51 4.44 4.41 1du5A1 PRO 19 HB2 0.03 0.01 0.16 -0.04 2.28 2.44 1du5A1 PRO 19 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1du5A1 PRO 19 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 1du5A1 PRO 19 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1du5A1 PRO 19 HD2 -0.04 0.05 0.35 -0.04 3.68 4.00 1du5A1 PRO 19 HD3 0.01 0.18 0.00 -0.04 3.65 3.80 1du5A1 VAL 20 H 0.03 0.25 -0.25 -0.55 8.24 7.73 1du5A1 VAL 20 HA 0.05 0.14 0.79 -0.75 4.13 4.35 1du5A1 VAL 20 HB 0.03 0.06 -0.01 -0.04 2.12 2.17 1du5A1 VAL 20 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1du5A1 VAL 20 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.83 1du5A1 GLY 21 H 0.08 0.18 -0.03 -0.55 8.43 8.12 1du5A1 GLY 21 HA2 0.18 -0.04 0.27 -0.51 4.01 3.91 1du5A1 GLY 21 HA3 0.03 0.20 0.83 -0.51 4.01 4.56 1du5A1 GLY 22 H 0.15 0.77 -0.05 -0.55 8.43 8.75 1du5A1 GLY 22 HA2 0.07 0.36 0.34 -0.51 4.01 4.28 1du5A1 GLY 22 HA3 0.09 0.05 0.84 -0.51 4.01 4.48 1du5A1 GLY 23 H -0.04 0.33 0.15 -0.55 8.43 8.31 1du5A1 GLY 23 HA2 -0.16 0.21 0.86 -0.51 4.01 4.42 1du5A1 GLY 23 HA3 -0.16 0.25 0.22 -0.51 4.01 3.81 1du5A1 ARG 24 H -0.43 0.61 0.18 -0.55 8.46 8.26 1du5A1 ARG 24 HA -0.46 0.08 0.69 -0.75 4.34 3.90 1du5A1 ARG 24 HB2 -2.18 0.03 -0.39 -0.04 1.90 -0.67 1du5A1 ARG 24 HB3 -1.13 -0.05 -0.17 -0.04 1.80 0.41 1du5A1 ARG 24 HG2 -0.77 -0.01 -0.09 -0.04 1.67 0.75 1du5A1 ARG 24 HG3 -0.46 0.03 -0.02 -0.04 1.67 1.18 1du5A1 ARG 24 HD2 -0.71 0.03 -0.01 -0.04 3.22 2.49 1du5A1 ARG 24 HD3 -0.34 -0.03 0.04 -0.04 3.22 2.84 1du5A1 GLN 25 H -0.26 0.17 0.13 -0.55 8.47 7.96 1du5A1 GLN 25 HA -0.60 0.14 0.84 -0.75 4.36 3.99 1du5A1 GLN 25 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.08 1du5A1 GLN 25 HB3 -0.19 -0.01 0.17 -0.04 2.02 1.95 1du5A1 GLN 25 HG2 -0.48 -0.03 -0.29 -0.04 2.40 1.57 1du5A1 GLN 25 HG3 -1.37 0.04 -0.06 -0.04 2.39 0.95 1du5A1 GLN 25 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1du5A1 GLN 25 HE22 -0.21 -0.03 -0.10 -0.04 7.69 7.31 1du5A1 LEU 26 H -0.42 0.72 0.42 -0.55 8.37 8.54 1du5A1 LEU 26 HA -0.18 0.15 1.04 -0.75 4.35 4.61 1du5A1 LEU 26 HB2 -0.07 -0.05 0.17 -0.04 1.64 1.65 1du5A1 LEU 26 HB3 -0.04 0.08 -0.02 -0.04 1.64 1.62 1du5A1 LEU 26 HG -0.10 -0.01 -0.35 -0.04 1.64 1.14 1du5A1 LEU 26 HD13 0.23 0.00 -0.18 -0.04 0.93 0.94 1du5A1 LEU 26 HD23 -0.02 0.02 -0.32 -0.04 0.89 0.52 1du5A1 ASN 27 H -0.16 0.14 0.07 -0.55 8.53 8.04 1du5A1 ASN 27 HA -0.19 0.04 0.58 -0.75 4.76 4.43 1du5A1 ASN 27 HB2 -0.10 0.02 0.06 -0.04 2.88 2.82 1du5A1 ASN 27 HB3 -0.08 0.05 0.08 -0.04 2.79 2.79 1du5A1 ASN 27 HD21 -0.06 -0.01 0.00 -0.04 7.03 6.92 1du5A1 ASN 27 HD22 -0.06 0.02 0.03 -0.04 7.74 7.69 1du5A1 ARG 28 H -0.08 0.05 0.02 -0.55 8.46 7.90 1du5A1 ARG 28 HA -0.09 0.14 0.38 -0.75 4.34 4.02 1du5A1 ARG 28 HB2 -0.08 0.03 0.02 -0.04 1.90 1.84 1du5A1 ARG 28 HB3 -0.05 -0.10 0.10 -0.04 1.80 1.71 1du5A1 ARG 28 HG2 -0.05 0.05 -0.13 -0.04 1.67 1.50 1du5A1 ARG 28 HG3 -0.07 0.11 -0.18 -0.04 1.67 1.49 1du5A1 ARG 28 HD2 -0.03 -0.07 -0.08 -0.04 3.22 3.00 1du5A1 ARG 28 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.03 1du5A1 GLY 29 H -0.04 0.75 0.41 -0.55 8.43 9.00 1du5A1 GLY 29 HA2 -0.02 0.00 0.36 -0.51 4.01 3.83 1du5A1 GLY 29 HA3 -0.03 0.04 0.53 -0.51 4.01 4.04 1du5A1 GLU 30 H -0.03 0.45 0.00 -0.55 8.60 8.47 1du5A1 GLU 30 HA -0.01 0.14 0.77 -0.75 4.29 4.43 1du5A1 GLU 30 HB2 -0.05 0.03 0.10 -0.04 2.09 2.13 1du5A1 GLU 30 HB3 -0.03 0.02 0.10 -0.04 1.99 2.05 1du5A1 GLU 30 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.26 1du5A1 GLU 30 HG3 -0.05 0.08 -0.24 -0.04 2.34 2.09 1du5A1 SER 31 H 0.03 0.25 0.26 -0.55 8.46 8.45 1du5A1 SER 31 HA 0.07 0.36 1.06 -0.75 4.49 5.23 1du5A1 SER 31 HB2 0.03 0.00 -0.07 -0.04 3.95 3.88 1du5A1 SER 31 HB3 0.01 0.00 -0.11 -0.04 3.93 3.79 1du5A1 TRP 32 H 0.20 0.63 0.39 -0.55 7.97 8.64 1du5A1 TRP 32 HA -0.02 0.10 0.73 -0.75 4.62 4.67 1du5A1 TRP 32 HB2 -0.02 0.01 -0.15 -0.04 3.23 3.02 1du5A1 TRP 32 HB3 -0.01 -0.00 0.06 -0.04 3.23 3.23 1du5A1 TRP 32 HD1 -0.01 -0.03 0.04 -0.04 7.22 7.17 1du5A1 TRP 32 HE1 -0.01 0.03 -0.09 -0.04 10.20 10.08 1du5A1 TRP 32 HE3 -0.01 -0.03 -0.18 -0.04 7.59 7.33 1du5A1 TRP 32 HZ2 -0.03 0.11 -0.28 -0.04 7.44 7.20 1du5A1 TRP 32 HZ3 -0.09 -0.04 -0.50 -0.04 7.13 6.45 1du5A1 TRP 32 HH2 -0.09 0.03 -0.64 -0.04 7.19 6.44 1du5A1 ARG 33 H 0.15 0.21 0.11 -0.55 8.46 8.37 1du5A1 ARG 33 HA -0.13 0.39 1.06 -0.75 4.34 4.90 1du5A1 ARG 33 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1du5A1 ARG 33 HB3 -0.05 0.03 -0.03 -0.04 1.80 1.71 1du5A1 ARG 33 HG2 -0.04 0.05 0.00 -0.04 1.67 1.64 1du5A1 ARG 33 HG3 0.01 -0.08 -0.40 -0.04 1.67 1.16 1du5A1 ARG 33 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 1du5A1 ARG 33 HD3 -0.02 0.00 -0.07 -0.04 3.22 3.09 1du5A1 ILE 34 H -0.23 0.66 0.26 -0.55 8.25 8.39 1du5A1 ILE 34 HA -0.24 0.11 0.68 -0.75 4.18 3.98 1du5A1 ILE 34 HB -0.27 -0.03 -0.03 -0.04 1.89 1.52 1du5A1 ILE 34 HG12 -1.44 0.01 -0.19 -0.04 1.49 -0.17 1du5A1 ILE 34 HG13 -1.38 -0.13 -0.44 -0.04 1.21 -0.78 1du5A1 ILE 34 HG23 -0.21 0.03 -0.34 -0.04 0.93 0.38 1du5A1 ILE 34 HD13 -1.00 0.02 -0.18 -0.04 0.88 -0.32 1du5A1 THR 35 H -0.03 0.19 0.06 -0.55 8.28 7.95 1du5A1 THR 35 HA 0.02 0.31 1.06 -0.75 4.39 5.03 1du5A1 THR 35 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1du5A1 THR 35 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 1du5A1 ALA 36 H 0.15 0.62 0.12 -0.55 8.40 8.75 1du5A1 ALA 36 HA 0.11 0.07 0.77 -0.75 4.34 4.54 1du5A1 ALA 36 HB3 0.29 -0.01 -0.04 -0.04 1.41 1.61 1du5A1 PRO 37 HA 0.06 0.06 0.55 -0.51 4.44 4.59 1du5A1 PRO 37 HB2 0.05 0.11 0.00 -0.04 2.28 2.40 1du5A1 PRO 37 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 1du5A1 PRO 37 HG2 0.07 -0.00 -0.01 -0.04 2.03 2.05 1du5A1 PRO 37 HG3 0.05 0.01 0.03 -0.04 2.03 2.08 1du5A1 PRO 37 HD2 0.09 0.04 0.21 -0.04 3.68 3.98 1du5A1 PRO 37 HD3 0.06 0.20 0.05 -0.04 3.65 3.92 1du5A1 ALA 38 H 0.06 0.06 0.14 -0.55 8.40 8.11 1du5A1 ALA 38 HA 0.10 0.04 0.38 -0.75 4.34 4.11 1du5A1 ALA 38 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 1du5A1 GLY 39 H 0.11 0.40 0.14 -0.55 8.43 8.54 1du5A1 GLY 39 HA2 0.08 0.08 0.39 -0.51 4.01 4.05 1du5A1 GLY 39 HA3 0.07 0.08 0.75 -0.51 4.01 4.40 1du5A1 THR 40 H 0.13 0.33 -0.18 -0.55 8.28 8.00 1du5A1 THR 40 HA 0.07 0.04 0.56 -0.75 4.39 4.30 1du5A1 THR 40 HB 0.26 -0.08 0.03 -0.04 4.32 4.49 1du5A1 THR 40 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.11 1du5A1 THR 41 H 0.02 0.34 0.26 -0.55 8.28 8.35 1du5A1 THR 41 HA 0.04 0.00 0.69 -0.75 4.39 4.37 1du5A1 THR 41 HB 0.06 0.16 -0.24 -0.04 4.32 4.26 1du5A1 THR 41 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 1du5A1 ALA 42 H -0.01 0.10 0.16 -0.55 8.40 8.11 1du5A1 ALA 42 HA -0.02 0.01 0.32 -0.75 4.34 3.89 1du5A1 ALA 42 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1du5A1 ALA 43 H -0.26 0.38 0.02 -0.55 8.40 7.99 1du5A1 ALA 43 HA -0.07 0.24 0.96 -0.75 4.34 4.73 1du5A1 ALA 43 HB3 -0.81 0.01 0.03 -0.04 1.41 0.60 1du5A1 ARG 44 H 0.03 0.46 0.35 -0.55 8.46 8.75 1du5A1 ARG 44 HA 0.00 0.28 0.88 -0.75 4.34 4.75 1du5A1 ARG 44 HB2 0.06 0.03 0.05 -0.04 1.90 2.00 1du5A1 ARG 44 HB3 -0.13 -0.02 -0.08 -0.04 1.80 1.53 1du5A1 ARG 44 HG2 0.11 -0.02 0.00 -0.04 1.67 1.73 1du5A1 ARG 44 HG3 -0.23 -0.03 -0.16 -0.04 1.67 1.21 1du5A1 ARG 44 HD2 -0.46 0.02 -0.20 -0.04 3.22 2.53 1du5A1 ARG 44 HD3 -1.11 0.04 -0.15 -0.04 3.22 1.96 1du5A1 ILE 45 H 0.14 0.63 0.42 -0.55 8.25 8.89 1du5A1 ILE 45 HA 0.07 0.36 1.06 -0.75 4.18 4.92 1du5A1 ILE 45 HB -0.12 -0.06 0.09 -0.04 1.89 1.76 1du5A1 ILE 45 HG12 -0.16 0.04 -0.03 -0.04 1.49 1.30 1du5A1 ILE 45 HG13 -0.03 -0.07 -0.45 -0.04 1.21 0.62 1du5A1 ILE 45 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 1du5A1 ILE 45 HD13 -0.52 -0.01 -0.17 -0.04 0.88 0.13 1du5A1 TRP 46 H -0.07 0.63 0.41 -0.55 7.97 8.40 1du5A1 TRP 46 HA 0.18 0.10 0.63 -0.75 4.62 4.77 1du5A1 TRP 46 HB2 0.02 0.02 0.13 -0.04 3.23 3.36 1du5A1 TRP 46 HB3 0.02 0.05 -0.14 -0.04 3.23 3.12 1du5A1 TRP 46 HD1 0.01 0.15 -0.32 -0.04 7.22 7.03 1du5A1 TRP 46 HE1 0.05 0.45 -0.06 -0.04 10.20 10.60 1du5A1 TRP 46 HE3 0.00 -0.10 -0.60 -0.04 7.59 6.86 1du5A1 TRP 46 HZ2 0.08 0.06 -0.14 -0.04 7.44 7.40 1du5A1 TRP 46 HZ3 0.05 0.05 -0.19 -0.04 7.13 7.01 1du5A1 TRP 46 HH2 0.13 0.17 -0.15 -0.04 7.19 7.29 1du5A1 ALA 47 H 0.13 0.19 0.19 -0.55 8.40 8.37 1du5A1 ALA 47 HA -0.28 0.21 0.96 -0.75 4.34 4.48 1du5A1 ALA 47 HB3 -0.91 -0.02 -0.04 -0.04 1.41 0.40 1du5A1 ARG 48 H 0.06 0.58 0.19 -0.55 8.46 8.74 1du5A1 ARG 48 HA 0.17 0.19 0.71 -0.75 4.34 4.66 1du5A1 ARG 48 HB2 0.23 -0.05 0.12 -0.04 1.90 2.16 1du5A1 ARG 48 HB3 0.12 0.05 -0.03 -0.04 1.80 1.90 1du5A1 ARG 48 HG2 0.29 0.01 -0.40 -0.04 1.67 1.53 1du5A1 ARG 48 HG3 0.33 -0.05 -0.42 -0.04 1.67 1.48 1du5A1 ARG 48 HD2 -0.23 -0.04 -0.22 -0.04 3.22 2.69 1du5A1 ARG 48 HD3 0.05 0.33 -0.07 -0.04 3.22 3.49 1du5A1 THR 49 H 0.08 0.18 0.12 -0.55 8.28 8.11 1du5A1 THR 49 HA 0.31 0.23 0.91 -0.75 4.39 5.08 1du5A1 THR 49 HB -0.09 0.00 0.09 -0.04 4.32 4.29 1du5A1 THR 49 HG23 0.10 0.02 -0.15 -0.04 1.22 1.15 1du5A1 GLY 50 H 0.20 0.20 0.14 -0.55 8.43 8.42 1du5A1 GLY 50 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 1du5A1 GLY 50 HA3 -0.08 0.03 0.41 -0.51 4.01 3.86 1du5A1 CYS 51 H -1.06 0.10 -0.04 -0.55 8.50 6.95 1du5A1 CYS 51 HA -0.65 0.32 1.21 -0.75 4.58 4.70 1du5A1 CYS 51 HB2 -2.70 -0.08 -0.11 -0.04 2.97 0.05 1du5A1 CYS 51 HB3 -1.35 0.09 -0.10 -0.04 2.97 1.56 1du5A1 LYS 52 H -0.83 0.70 0.27 -0.55 8.42 8.00 1du5A1 LYS 52 HA -0.29 0.09 0.71 -0.75 4.32 4.08 1du5A1 LYS 52 HB2 -0.24 0.03 -0.18 -0.04 1.87 1.43 1du5A1 LYS 52 HB3 -0.27 -0.04 0.10 -0.04 1.79 1.53 1du5A1 LYS 52 HG2 -0.10 -0.02 -0.03 -0.04 1.46 1.26 1du5A1 LYS 52 HG3 -0.11 -0.00 -0.08 -0.04 1.46 1.22 1du5A1 LYS 52 HD2 -0.06 0.02 0.15 -0.04 1.69 1.77 1du5A1 LYS 52 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.61 1du5A1 LYS 52 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.91 1du5A1 LYS 52 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1du5A1 PHE 53 H -0.03 0.27 0.12 -0.55 8.34 8.15 1du5A1 PHE 53 HA -0.09 0.27 0.71 -0.75 4.62 4.75 1du5A1 PHE 53 HB2 -0.04 -0.02 -0.10 -0.04 3.15 2.94 1du5A1 PHE 53 HB3 -0.04 -0.00 -0.12 -0.04 3.06 2.86 1du5A1 PHE 53 HD2 -0.26 -0.06 -0.60 -0.04 7.28 6.32 1du5A1 PHE 53 HE2 -0.27 0.05 -0.55 -0.04 7.38 6.57 1du5A1 PHE 53 HZ -0.12 0.07 -0.41 -0.04 7.32 6.82 1du5A1 ASP 54 H 0.14 0.48 0.25 -0.55 8.40 8.72 1du5A1 ASP 54 HA 0.06 0.24 0.94 -0.75 4.63 5.11 1du5A1 ASP 54 HB2 0.03 -0.12 0.20 -0.04 2.71 2.78 1du5A1 ASP 54 HB3 0.03 0.09 0.09 -0.04 2.70 2.87 1du5A1 ALA 55 H 0.03 0.17 0.17 -0.55 8.40 8.22 1du5A1 ALA 55 HA 0.02 0.12 0.29 -0.75 4.34 4.02 1du5A1 ALA 55 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1du5A1 SER 56 H 0.02 0.02 -0.25 -0.55 8.46 7.71 1du5A1 SER 56 HA -0.01 0.19 0.74 -0.75 4.49 4.66 1du5A1 SER 56 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 1du5A1 SER 56 HB3 0.00 0.06 0.13 -0.04 3.93 4.07 1du5A1 GLY 57 H 0.00 0.58 -0.22 -0.55 8.43 8.25 1du5A1 GLY 57 HA2 -0.14 0.04 0.24 -0.51 4.01 3.65 1du5A1 GLY 57 HA3 -0.13 0.04 0.50 -0.51 4.01 3.91 1du5A1 ARG 58 H 0.09 0.01 -0.02 -0.55 8.46 7.99 1du5A1 ARG 58 HA 0.13 0.37 0.88 -0.75 4.34 4.96 1du5A1 ARG 58 HB2 0.04 -0.02 -0.18 -0.04 1.90 1.70 1du5A1 ARG 58 HB3 0.05 -0.09 0.01 -0.04 1.80 1.73 1du5A1 ARG 58 HG2 0.03 -0.06 -0.02 -0.04 1.67 1.57 1du5A1 ARG 58 HG3 0.05 0.08 0.06 -0.04 1.67 1.82 1du5A1 ARG 58 HD2 0.02 0.01 -0.13 -0.04 3.22 3.09 1du5A1 ARG 58 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 1du5A1 GLY 59 H 0.20 0.74 0.26 -0.55 8.43 9.08 1du5A1 GLY 59 HA2 -0.05 -0.05 0.33 -0.51 4.01 3.72 1du5A1 GLY 59 HA3 -0.19 0.24 0.77 -0.51 4.01 4.33 1du5A1 SER 60 H -0.74 0.61 0.34 -0.55 8.46 8.11 1du5A1 SER 60 HA -0.19 0.06 0.67 -0.75 4.49 4.28 1du5A1 SER 60 HB2 -0.14 0.07 -0.31 -0.04 3.95 3.53 1du5A1 SER 60 HB3 -0.23 -0.02 -0.08 -0.04 3.93 3.56 1du5A1 CYS 61 H -0.17 0.28 0.16 -0.55 8.50 8.22 1du5A1 CYS 61 HA -0.34 0.25 0.80 -0.75 4.58 4.53 1du5A1 CYS 61 HB2 -0.03 -0.12 -0.12 -0.04 2.97 2.65 1du5A1 CYS 61 HB3 -0.07 0.17 -0.13 -0.04 2.97 2.89 1du5A1 ARG 62 H -0.13 0.45 0.25 -0.55 8.46 8.48 1du5A1 ARG 62 HA -0.07 0.01 0.48 -0.75 4.34 4.00 1du5A1 ARG 62 HB2 -0.07 0.08 0.13 -0.04 1.90 2.00 1du5A1 ARG 62 HB3 -0.05 0.05 -0.03 -0.04 1.80 1.72 1du5A1 ARG 62 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.54 1du5A1 ARG 62 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 1du5A1 ARG 62 HD2 -0.12 0.24 0.15 -0.04 3.22 3.45 1du5A1 ARG 62 HD3 -0.08 -0.06 0.01 -0.04 3.22 3.04 1du5A1 THR 63 H -0.01 0.23 0.14 -0.55 8.28 8.10 1du5A1 THR 63 HA 0.00 0.28 0.88 -0.75 4.39 4.80 1du5A1 THR 63 HB 0.03 0.36 0.22 -0.04 4.32 4.88 1du5A1 THR 63 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1du5A1 GLY 64 H 0.02 0.56 0.06 -0.55 8.43 8.53 1du5A1 GLY 64 HA2 0.02 0.09 0.11 -0.51 4.01 3.72 1du5A1 GLY 64 HA3 0.33 0.04 0.08 -0.51 4.01 3.94 1du5A1 ASP 65 H 0.07 0.15 -0.58 -0.55 8.40 7.49 1du5A1 ASP 65 HA 0.16 0.06 0.15 -0.75 4.63 4.24 1du5A1 ASP 65 HB2 0.00 0.23 -0.02 -0.04 2.71 2.89 1du5A1 ASP 65 HB3 0.03 -0.02 0.02 -0.04 2.70 2.68 1du5A1 CYS 66 H 0.22 0.28 0.05 -0.55 8.50 8.51 1du5A1 CYS 66 HA 0.18 0.22 0.81 -0.75 4.58 5.03 1du5A1 CYS 66 HB2 0.27 0.07 -0.07 -0.04 2.97 3.20 1du5A1 CYS 66 HB3 0.55 0.07 -0.11 -0.04 2.97 3.44 1du5A1 GLY 67 H 0.08 0.26 -0.06 -0.55 8.43 8.17 1du5A1 GLY 67 HA2 0.04 0.04 0.28 -0.51 4.01 3.87 1du5A1 GLY 67 HA3 0.05 0.02 0.12 -0.51 4.01 3.70 1du5A1 GLY 68 H 0.09 0.04 -0.41 -0.55 8.43 7.61 1du5A1 GLY 68 HA2 0.09 0.05 0.27 -0.51 4.01 3.91 1du5A1 GLY 68 HA3 0.06 0.04 0.31 -0.51 4.01 3.92 1du5A1 VAL 69 H 0.11 0.46 -0.23 -0.55 8.24 8.03 1du5A1 VAL 69 HA 0.03 0.25 0.96 -0.75 4.13 4.61 1du5A1 VAL 69 HB -0.05 -0.07 -0.04 -0.04 2.12 1.92 1du5A1 VAL 69 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 1du5A1 VAL 69 HG23 0.04 0.01 -0.30 -0.04 0.95 0.65 1du5A1 LEU 70 H -0.41 0.55 0.19 -0.55 8.37 8.16 1du5A1 LEU 70 HA -0.83 0.08 0.51 -0.75 4.35 3.36 1du5A1 LEU 70 HB2 -1.11 -0.03 -0.01 -0.04 1.64 0.44 1du5A1 LEU 70 HB3 -0.40 -0.01 0.08 -0.04 1.64 1.27 1du5A1 LEU 70 HG -0.43 -0.01 -0.13 -0.04 1.64 1.02 1du5A1 LEU 70 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.62 1du5A1 LEU 70 HD23 -0.20 -0.03 -0.35 -0.04 0.89 0.26 1du5A1 GLN 71 H -0.17 0.11 -0.00 -0.55 8.47 7.85 1du5A1 GLN 71 HA -0.08 0.04 0.47 -0.75 4.36 4.04 1du5A1 GLN 71 HB2 -0.06 -0.02 0.17 -0.04 2.15 2.20 1du5A1 GLN 71 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1du5A1 GLN 71 HG2 -0.11 -0.06 0.04 -0.04 2.40 2.23 1du5A1 GLN 71 HG3 -0.05 0.01 0.06 -0.04 2.39 2.37 1du5A1 GLN 71 HE21 -0.13 0.20 0.14 -0.04 6.97 7.14 1du5A1 GLN 71 HE22 -0.11 -0.09 0.02 -0.04 7.69 7.46 1du5A1 CYS 72 H -0.04 0.40 -0.14 -0.55 8.50 8.17 1du5A1 CYS 72 HA 0.07 -0.05 0.34 -0.75 4.58 4.19 1du5A1 CYS 72 HB2 -0.01 0.11 0.08 -0.04 2.97 3.10 1du5A1 CYS 72 HB3 0.22 0.11 -0.06 -0.04 2.97 3.19 1du5A1 THR 73 H 0.08 0.02 0.20 -0.55 8.28 8.02 1du5A1 THR 73 HA 0.06 0.18 0.67 -0.75 4.39 4.55 1du5A1 THR 73 HB 0.02 -0.03 0.10 -0.04 4.32 4.36 1du5A1 THR 73 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 1du5A1 GLY 74 H 0.12 0.02 0.13 -0.55 8.43 8.15 1du5A1 GLY 74 HA2 -0.03 0.20 0.85 -0.51 4.01 4.52 1du5A1 GLY 74 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 1du5A1 TYR 75 H -0.07 0.07 0.10 -0.55 8.29 7.84 1du5A1 TYR 75 HA -0.08 0.08 0.37 -0.75 4.56 4.17 1du5A1 TYR 75 HB2 -0.10 -0.04 0.02 -0.04 3.06 2.90 1du5A1 TYR 75 HB3 -0.27 0.07 0.01 -0.04 2.98 2.75 1du5A1 TYR 75 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.98 1du5A1 TYR 75 HE2 -0.04 0.04 -0.02 -0.04 6.85 6.80 1du5A1 GLY 76 H -0.81 0.08 0.03 -0.55 8.43 7.18 1du5A1 GLY 76 HA2 0.10 0.16 0.47 -0.51 4.01 4.23 1du5A1 GLY 76 HA3 -0.05 0.19 0.02 -0.51 4.01 3.66 1du5A1 ARG 77 H 0.01 0.42 -0.15 -0.55 8.46 8.18 1du5A1 ARG 77 HA -0.08 0.11 0.87 -0.75 4.34 4.49 1du5A1 ARG 77 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.87 1du5A1 ARG 77 HB3 -0.03 0.16 -0.07 -0.04 1.80 1.81 1du5A1 ARG 77 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.54 1du5A1 ARG 77 HG3 0.00 0.01 -0.00 -0.04 1.67 1.63 1du5A1 ARG 77 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1du5A1 ARG 77 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1du5A1 ALA 78 H -0.08 0.07 0.13 -0.55 8.40 7.97 1du5A1 ALA 78 HA -0.09 0.09 0.29 -0.75 4.34 3.87 1du5A1 ALA 78 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.33 1du5A1 PRO 79 HA -0.04 0.33 0.46 -0.51 4.44 4.68 1du5A1 PRO 79 HB2 0.06 0.16 -0.25 -0.04 2.28 2.21 1du5A1 PRO 79 HB3 0.02 -0.11 -0.03 -0.04 2.02 1.86 1du5A1 PRO 79 HG2 0.01 -0.02 0.07 -0.04 2.03 2.06 1du5A1 PRO 79 HG3 0.02 0.11 -0.10 -0.04 2.03 2.01 1du5A1 PRO 79 HD2 -0.02 0.13 0.38 -0.04 3.68 4.13 1du5A1 PRO 79 HD3 -0.03 0.04 0.02 -0.04 3.65 3.64 1du5A1 ASN 80 H -0.04 0.69 -0.09 -0.55 8.53 8.53 1du5A1 ASN 80 HA -0.01 -0.11 0.51 -0.75 4.76 4.40 1du5A1 ASN 80 HB2 -0.01 0.05 -0.06 -0.04 2.88 2.82 1du5A1 ASN 80 HB3 -0.02 0.10 -0.17 -0.04 2.79 2.66 1du5A1 ASN 80 HD21 -0.28 -0.04 -0.19 -0.04 7.03 6.48 1du5A1 ASN 80 HD22 -0.15 0.13 0.05 -0.04 7.74 7.73 1du5A1 THR 81 H -0.04 -0.12 0.20 -0.55 8.28 7.77 1du5A1 THR 81 HA 0.06 0.26 0.65 -0.75 4.39 4.60 1du5A1 THR 81 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 1du5A1 THR 81 HG23 0.12 0.02 -0.01 -0.04 1.22 1.31 1du5A1 LEU 82 H 0.07 0.50 0.36 -0.55 8.37 8.75 1du5A1 LEU 82 HA 0.11 0.29 1.13 -0.75 4.35 5.12 1du5A1 LEU 82 HB2 -0.03 -0.14 0.14 -0.04 1.64 1.57 1du5A1 LEU 82 HB3 -0.05 0.04 -0.09 -0.04 1.64 1.49 1du5A1 LEU 82 HG -0.14 0.26 -0.23 -0.04 1.64 1.48 1du5A1 LEU 82 HD13 -0.25 -0.04 -0.10 -0.04 0.93 0.50 1du5A1 LEU 82 HD23 -0.36 0.02 -0.22 -0.04 0.89 0.29 1du5A1 ALA 83 H 0.11 0.68 0.35 -0.55 8.40 8.99 1du5A1 ALA 83 HA 0.15 0.17 0.90 -0.75 4.34 4.81 1du5A1 ALA 83 HB3 -0.54 -0.01 0.11 -0.04 1.41 0.93 1du5A1 GLU 84 H 0.42 0.72 0.33 -0.55 8.60 9.52 1du5A1 GLU 84 HA 0.08 0.32 1.17 -0.75 4.29 5.10 1du5A1 GLU 84 HB2 0.15 -0.07 -0.02 -0.04 2.09 2.10 1du5A1 GLU 84 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 1du5A1 GLU 84 HG2 -0.06 0.06 -0.22 -0.04 2.34 2.08 1du5A1 GLU 84 HG3 0.04 -0.05 -0.32 -0.04 2.34 1.97 1du5A1 TYR 85 H -0.08 0.65 0.29 -0.55 8.29 8.60 1du5A1 TYR 85 HA 0.26 0.28 0.92 -0.75 4.56 5.27 1du5A1 TYR 85 HB2 0.20 0.03 -0.02 -0.04 3.06 3.23 1du5A1 TYR 85 HB3 0.48 0.01 -0.33 -0.04 2.98 3.10 1du5A1 TYR 85 HD2 -0.00 -0.03 -0.43 -0.04 7.15 6.65 1du5A1 TYR 85 HE2 -0.27 0.01 -0.24 -0.04 6.85 6.30 1du5A1 ALA 86 H 0.40 0.71 0.31 -0.55 8.40 9.27 1du5A1 ALA 86 HA 0.15 0.09 0.54 -0.75 4.34 4.37 1du5A1 ALA 86 HB3 0.20 -0.02 0.07 -0.04 1.41 1.62 1du5A1 LEU 87 H 0.26 0.63 0.11 -0.55 8.37 8.82 1du5A1 LEU 87 HA 0.24 0.05 0.96 -0.75 4.35 4.85 1du5A1 LEU 87 HB2 0.21 -0.08 0.19 -0.04 1.64 1.91 1du5A1 LEU 87 HB3 0.17 -0.01 0.00 -0.04 1.64 1.76 1du5A1 LEU 87 HG 0.51 -0.07 -0.16 -0.04 1.64 1.87 1du5A1 LEU 87 HD13 0.24 0.08 -0.24 -0.04 0.93 0.97 1du5A1 LEU 87 HD23 0.22 0.00 -0.15 -0.04 0.89 0.92 1du5A1 LYS 88 H 0.16 0.14 0.05 -0.55 8.42 8.21 1du5A1 LYS 88 HA 0.11 0.07 0.11 -0.75 4.32 3.85 1du5A1 LYS 88 HB2 0.08 -0.04 -0.08 -0.04 1.87 1.79 1du5A1 LYS 88 HB3 0.09 -0.01 -0.09 -0.04 1.79 1.74 1du5A1 LYS 88 HG2 0.06 0.05 0.03 -0.04 1.46 1.56 1du5A1 LYS 88 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1du5A1 LYS 88 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 1du5A1 LYS 88 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1du5A1 LYS 88 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1du5A1 LYS 88 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1du5A1 GLN 89 H 0.29 0.51 0.01 -0.55 8.47 8.73 1du5A1 GLN 89 HA 0.15 0.19 0.78 -0.75 4.36 4.73 1du5A1 GLN 89 HB2 0.37 0.04 0.06 -0.04 2.15 2.58 1du5A1 GLN 89 HB3 0.16 -0.10 0.16 -0.04 2.02 2.19 1du5A1 GLN 89 HG2 0.24 -0.01 -0.50 -0.04 2.40 2.09 1du5A1 GLN 89 HG3 0.12 -0.07 -0.08 -0.04 2.39 2.32 1du5A1 GLN 89 HE21 0.09 0.03 -0.14 -0.04 6.97 6.92 1du5A1 GLN 89 HE22 0.14 0.19 -0.25 -0.04 7.69 7.73 1du5A1 PHE 90 H 0.36 0.12 0.09 -0.55 8.34 8.35 1du5A1 PHE 90 HA 0.10 -0.04 0.32 -0.75 4.62 4.24 1du5A1 PHE 90 HB2 0.08 0.01 0.14 -0.04 3.15 3.34 1du5A1 PHE 90 HB3 0.25 0.03 0.07 -0.04 3.06 3.38 1du5A1 PHE 90 HD2 0.10 0.00 -0.05 -0.04 7.28 7.30 1du5A1 PHE 90 HE2 0.05 0.01 -0.02 -0.04 7.38 7.37 1du5A1 PHE 90 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1du5A1 ASN 91 H -0.54 0.11 0.15 -0.55 8.53 7.71 1du5A1 ASN 91 HA -0.31 0.01 0.33 -0.75 4.76 4.03 1du5A1 ASN 91 HB2 -1.12 -0.06 -0.07 -0.04 2.88 1.60 1du5A1 ASN 91 HB3 -0.25 0.13 -0.04 -0.04 2.79 2.59 1du5A1 ASN 91 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.95 1du5A1 ASN 91 HD22 -0.07 0.03 0.06 -0.04 7.74 7.72 1du5A1 ASN 92 H -0.04 0.22 -0.20 -0.55 8.53 7.96 1du5A1 ASN 92 HA 0.02 0.07 0.24 -0.75 4.76 4.34 1du5A1 ASN 92 HB2 -0.04 0.13 0.12 -0.04 2.88 3.05 1du5A1 ASN 92 HB3 -0.01 -0.05 0.24 -0.04 2.79 2.94 1du5A1 ASN 92 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 1du5A1 ASN 92 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.65 1du5A1 LEU 93 H 0.06 0.43 -0.27 -0.55 8.37 8.05 1du5A1 LEU 93 HA -0.05 0.13 0.93 -0.75 4.35 4.60 1du5A1 LEU 93 HB2 -0.11 0.04 -0.03 -0.04 1.64 1.50 1du5A1 LEU 93 HB3 -0.36 0.07 -0.01 -0.04 1.64 1.30 1du5A1 LEU 93 HG -0.03 0.15 -0.23 -0.04 1.64 1.49 1du5A1 LEU 93 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1du5A1 LEU 93 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 1du5A1 ASP 94 H -0.06 0.83 0.36 -0.55 8.40 8.98 1du5A1 ASP 94 HA 0.15 -0.00 0.96 -0.75 4.63 4.98 1du5A1 ASP 94 HB2 0.12 0.01 0.07 -0.04 2.71 2.86 1du5A1 ASP 94 HB3 0.12 0.09 0.04 -0.04 2.70 2.91 1du5A1 PHE 95 H 0.38 0.68 0.37 -0.55 8.34 9.22 1du5A1 PHE 95 HA 0.22 0.33 1.00 -0.75 4.62 5.42 1du5A1 PHE 95 HB2 0.15 -0.07 0.12 -0.04 3.15 3.31 1du5A1 PHE 95 HB3 0.13 0.02 -0.00 -0.04 3.06 3.17 1du5A1 PHE 95 HD2 0.11 0.03 -0.10 -0.04 7.28 7.28 1du5A1 PHE 95 HE2 0.12 -0.04 -0.13 -0.04 7.38 7.29 1du5A1 PHE 95 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.36 1du5A1 PHE 96 H 0.16 0.68 0.37 -0.55 8.34 9.00 1du5A1 PHE 96 HA 0.18 0.19 0.72 -0.75 4.62 4.95 1du5A1 PHE 96 HB2 -0.63 0.05 0.11 -0.04 3.15 2.65 1du5A1 PHE 96 HB3 -0.18 -0.02 -0.12 -0.04 3.06 2.70 1du5A1 PHE 96 HD2 -0.91 -0.06 -0.32 -0.04 7.28 5.95 1du5A1 PHE 96 HE2 -0.16 0.05 -0.36 -0.04 7.38 6.86 1du5A1 PHE 96 HZ 0.02 0.18 -0.08 -0.04 7.32 7.40 1du5A1 ASP 97 H 0.37 0.61 0.42 -0.55 8.40 9.25 1du5A1 ASP 97 HA 0.10 0.14 0.61 -0.75 4.63 4.73 1du5A1 ASP 97 HB2 0.36 0.04 0.19 -0.04 2.71 3.26 1du5A1 ASP 97 HB3 0.29 0.17 0.05 -0.04 2.70 3.18 1du5A1 ILE 98 H 0.23 0.30 0.23 -0.55 8.25 8.46 1du5A1 ILE 98 HA 0.26 0.37 1.07 -0.75 4.18 5.13 1du5A1 ILE 98 HB 0.18 -0.05 -0.00 -0.04 1.89 1.98 1du5A1 ILE 98 HG12 0.26 0.06 -0.10 -0.04 1.49 1.66 1du5A1 ILE 98 HG13 0.32 0.00 -0.26 -0.04 1.21 1.24 1du5A1 ILE 98 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.87 1du5A1 ILE 98 HD13 0.17 -0.04 -0.44 -0.04 0.88 0.53 1du5A1 SER 99 H 0.13 0.67 0.34 -0.55 8.46 9.06 1du5A1 SER 99 HA 0.19 0.07 1.10 -0.75 4.49 5.09 1du5A1 SER 99 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 1du5A1 SER 99 HB3 -0.00 0.07 0.08 -0.04 3.93 4.04 1du5A1 LEU 100 H 0.09 0.65 0.22 -0.55 8.37 8.78 1du5A1 LEU 100 HA 0.02 0.39 0.75 -0.75 4.35 4.76 1du5A1 LEU 100 HB2 -0.05 0.11 0.01 -0.04 1.64 1.67 1du5A1 LEU 100 HB3 -0.19 -0.06 0.01 -0.04 1.64 1.36 1du5A1 LEU 100 HG 0.17 -0.06 -0.28 -0.04 1.64 1.43 1du5A1 LEU 100 HD13 0.24 0.00 -0.10 -0.04 0.93 1.03 1du5A1 LEU 100 HD23 0.41 0.02 -0.09 -0.04 0.89 1.19 1du5A1 ILE 101 H -0.02 0.07 -0.07 -0.55 8.25 7.67 1du5A1 ILE 101 HA -0.05 0.11 0.30 -0.75 4.18 3.78 1du5A1 ILE 101 HB -0.08 0.01 -0.00 -0.04 1.89 1.78 1du5A1 ILE 101 HG12 0.04 -0.06 -0.41 -0.04 1.49 1.03 1du5A1 ILE 101 HG13 0.02 0.00 -0.14 -0.04 1.21 1.05 1du5A1 ILE 101 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.82 1du5A1 ILE 101 HD13 -0.13 0.03 -0.22 -0.04 0.88 0.52 1du5A1 ASP 102 H -0.09 0.17 -0.36 -0.55 8.40 7.57 1du5A1 ASP 102 HA -0.09 0.09 0.65 -0.75 4.63 4.53 1du5A1 ASP 102 HB2 -0.14 0.18 0.04 -0.04 2.71 2.74 1du5A1 ASP 102 HB3 -0.13 -0.06 0.15 -0.04 2.70 2.62 1du5A1 GLY 103 H -0.16 0.46 -0.54 -0.55 8.43 7.64 1du5A1 GLY 103 HA2 -0.10 0.06 0.25 -0.51 4.01 3.71 1du5A1 GLY 103 HA3 -0.00 0.01 0.55 -0.51 4.01 4.06 1du5A1 PHE 104 H 0.24 0.85 0.28 -0.55 8.34 9.16 1du5A1 PHE 104 HA 0.08 0.08 0.68 -0.75 4.62 4.71 1du5A1 PHE 104 HB2 0.21 -0.01 -0.12 -0.04 3.15 3.19 1du5A1 PHE 104 HB3 0.24 0.05 0.08 -0.04 3.06 3.40 1du5A1 PHE 104 HD2 0.15 -0.02 -0.15 -0.04 7.28 7.21 1du5A1 PHE 104 HE2 0.13 -0.02 -0.00 -0.04 7.38 7.44 1du5A1 PHE 104 HZ 0.12 0.10 -0.07 -0.04 7.32 7.44 1du5A1 ASN 105 H -0.27 -0.05 0.12 -0.55 8.53 7.78 1du5A1 ASN 105 HA 0.04 0.20 0.74 -0.75 4.76 4.98 1du5A1 ASN 105 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.90 1du5A1 ASN 105 HB3 0.00 0.27 -0.07 -0.04 2.79 2.95 1du5A1 ASN 105 HD21 0.09 0.54 0.12 -0.04 7.03 7.74 1du5A1 ASN 105 HD22 0.04 -0.10 0.04 -0.04 7.74 7.69 1du5A1 VAL 106 H -0.26 0.01 0.22 -0.55 8.24 7.67 1du5A1 VAL 106 HA -0.04 0.24 0.87 -0.75 4.13 4.45 1du5A1 VAL 106 HB 0.09 0.06 0.12 -0.04 2.12 2.36 1du5A1 VAL 106 HG13 0.20 -0.01 -0.12 -0.04 0.97 1.01 1du5A1 VAL 106 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.86 1du5A1 PRO 107 HA 0.31 0.23 0.82 -0.51 4.44 5.29 1du5A1 PRO 107 HB2 0.17 -0.11 0.10 -0.04 2.28 2.40 1du5A1 PRO 107 HB3 0.27 0.09 0.07 -0.04 2.02 2.41 1du5A1 PRO 107 HG2 0.22 0.06 0.00 -0.04 2.03 2.27 1du5A1 PRO 107 HG3 0.46 0.06 -0.07 -0.04 2.03 2.44 1du5A1 PRO 107 HD2 0.16 0.04 0.26 -0.04 3.68 4.09 1du5A1 PRO 107 HD3 0.18 0.16 0.21 -0.04 3.65 4.16 1du5A1 MET 108 H 0.21 0.52 0.26 -0.55 8.47 8.91 1du5A1 MET 108 HA 0.13 0.41 1.03 -0.75 4.52 5.33 1du5A1 MET 108 HB2 0.15 -0.00 -0.33 -0.04 2.15 1.93 1du5A1 MET 108 HB3 0.16 -0.07 -0.06 -0.04 2.03 2.02 1du5A1 MET 108 HG2 0.10 0.03 -0.25 -0.04 2.63 2.47 1du5A1 MET 108 HG3 0.06 0.03 -0.05 -0.04 2.56 2.56 1du5A1 MET 108 HE3 0.31 0.02 -0.17 -0.04 2.10 2.22 1du5A1 SER 109 H 0.04 0.40 0.33 -0.55 8.46 8.69 1du5A1 SER 109 HA 0.11 0.10 0.77 -0.75 4.49 4.71 1du5A1 SER 109 HB2 0.04 -0.06 0.08 -0.04 3.95 3.97 1du5A1 SER 109 HB3 0.07 0.08 -0.01 -0.04 3.93 4.02 1du5A1 PHE 110 H 0.19 0.75 0.14 -0.55 8.34 8.87 1du5A1 PHE 110 HA 0.07 0.24 0.80 -0.75 4.62 4.98 1du5A1 PHE 110 HB2 0.10 -0.08 -0.22 -0.04 3.15 2.91 1du5A1 PHE 110 HB3 0.11 0.02 0.10 -0.04 3.06 3.25 1du5A1 PHE 110 HD2 0.14 0.09 -0.14 -0.04 7.28 7.33 1du5A1 PHE 110 HE2 0.12 0.09 -0.13 -0.04 7.38 7.42 1du5A1 PHE 110 HZ 0.11 -0.02 -0.28 -0.04 7.32 7.08 1du5A1 LEU 111 H 0.23 0.58 0.22 -0.55 8.37 8.86 1du5A1 LEU 111 HA 0.13 0.22 0.96 -0.75 4.35 4.90 1du5A1 LEU 111 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 1du5A1 LEU 111 HB3 0.03 0.14 0.05 -0.04 1.64 1.83 1du5A1 LEU 111 HG 0.08 -0.13 -0.23 -0.04 1.64 1.32 1du5A1 LEU 111 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1du5A1 LEU 111 HD23 0.02 0.04 -0.25 -0.04 0.89 0.66 1du5A1 PRO 112 HA -0.49 0.19 0.69 -0.51 4.44 4.32 1du5A1 PRO 112 HB2 -0.14 0.07 -0.06 -0.04 2.28 2.10 1du5A1 PRO 112 HB3 -0.18 -0.04 0.01 -0.04 2.02 1.76 1du5A1 PRO 112 HG2 0.00 0.07 -0.11 -0.04 2.03 1.95 1du5A1 PRO 112 HG3 0.07 -0.07 -0.50 -0.04 2.03 1.48 1du5A1 PRO 112 HD2 0.11 0.08 -0.03 -0.04 3.68 3.80 1du5A1 PRO 112 HD3 0.23 0.15 -0.04 -0.04 3.65 3.95 1du5A1 ASP 113 H -0.39 0.60 0.19 -0.55 8.40 8.25 1du5A1 ASP 113 HA -0.11 0.11 0.68 -0.75 4.63 4.54 1du5A1 ASP 113 HB2 -0.12 0.02 -0.44 -0.04 2.71 2.12 1du5A1 ASP 113 HB3 -0.21 -0.02 -0.31 -0.04 2.70 2.11 1du5A1 GLY 114 H -0.16 0.18 -0.05 -0.55 8.43 7.85 1du5A1 GLY 114 HA2 -0.11 0.10 0.40 -0.51 4.01 3.89 1du5A1 GLY 114 HA3 -0.12 0.13 0.60 -0.51 4.01 4.10 1du5A1 GLY 115 H -0.11 0.13 0.16 -0.55 8.43 8.08 1du5A1 GLY 115 HA2 -0.10 -0.00 0.36 -0.51 4.01 3.76 1du5A1 GLY 115 HA3 -0.16 0.33 0.75 -0.51 4.01 4.43 1du5A1 SER 116 H -0.12 0.24 -0.26 -0.55 8.46 7.78 1du5A1 SER 116 HA -0.07 0.13 0.47 -0.75 4.49 4.26 1du5A1 SER 116 HB2 -0.06 -0.04 0.12 -0.04 3.95 3.92 1du5A1 SER 116 HB3 -0.10 0.20 -0.42 -0.04 3.93 3.57 1du5A1 GLY 117 H -0.04 0.17 0.09 -0.55 8.43 8.11 1du5A1 GLY 117 HA2 -0.04 0.18 0.68 -0.51 4.01 4.32 1du5A1 GLY 117 HA3 -0.03 0.00 0.35 -0.51 4.01 3.82 1du5A1 CYS 118 H -0.06 -0.01 -0.43 -0.55 8.50 7.46 1du5A1 CYS 118 HA 0.01 0.01 0.51 -0.75 4.58 4.36 1du5A1 CYS 118 HB2 -0.04 -0.07 0.13 -0.04 2.97 2.95 1du5A1 CYS 118 HB3 -0.07 0.03 0.05 -0.04 2.97 2.94 1du5A1 SER 119 H 0.04 -0.02 0.27 -0.55 8.46 8.20 1du5A1 SER 119 HA 0.00 0.24 0.90 -0.75 4.49 4.88 1du5A1 SER 119 HB2 0.01 -0.02 0.02 -0.04 3.95 3.93 1du5A1 SER 119 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 1du5A1 ARG 120 H 0.08 -0.06 0.22 -0.55 8.46 8.15 1du5A1 ARG 120 HA 0.06 0.06 0.48 -0.75 4.34 4.19 1du5A1 ARG 120 HB2 0.23 0.01 0.13 -0.04 1.90 2.23 1du5A1 ARG 120 HB3 0.26 0.07 0.08 -0.04 1.80 2.17 1du5A1 ARG 120 HG2 0.08 0.00 0.08 -0.04 1.67 1.79 1du5A1 ARG 120 HG3 0.08 -0.09 0.17 -0.04 1.67 1.79 1du5A1 ARG 120 HD2 0.11 0.03 0.05 -0.04 3.22 3.37 1du5A1 ARG 120 HD3 0.06 -0.03 0.06 -0.04 3.22 3.26 1du5A1 GLY 121 H -0.08 0.25 0.30 -0.55 8.43 8.36 1du5A1 GLY 121 HA2 -0.41 0.11 0.58 -0.51 4.01 3.77 1du5A1 GLY 121 HA3 -0.04 0.11 0.46 -0.51 4.01 4.03 1du5A1 PRO 122 HA -0.29 0.09 0.84 -0.51 4.44 4.57 1du5A1 PRO 122 HB2 -0.03 -0.06 -0.08 -0.04 2.28 2.08 1du5A1 PRO 122 HB3 -0.35 0.17 0.07 -0.04 2.02 1.86 1du5A1 PRO 122 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 1du5A1 PRO 122 HG3 -0.22 -0.03 -0.01 -0.04 2.03 1.73 1du5A1 PRO 122 HD2 -0.36 0.34 0.28 -0.04 3.68 3.90 1du5A1 PRO 122 HD3 -1.71 0.13 0.06 -0.04 3.65 2.10 1du5A1 ARG 123 H 0.01 0.27 0.24 -0.55 8.46 8.42 1du5A1 ARG 123 HA 0.09 0.15 0.69 -0.75 4.34 4.51 1du5A1 ARG 123 HB2 0.07 -0.02 0.12 -0.04 1.90 2.02 1du5A1 ARG 123 HB3 0.05 0.05 0.01 -0.04 1.80 1.87 1du5A1 ARG 123 HG2 0.02 0.09 -0.05 -0.04 1.67 1.68 1du5A1 ARG 123 HG3 0.04 -0.04 0.07 -0.04 1.67 1.70 1du5A1 ARG 123 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 1du5A1 ARG 123 HD3 0.05 -0.07 -0.02 -0.04 3.22 3.13 1du5A1 CYS 124 H 0.14 0.89 0.13 -0.55 8.50 9.11 1du5A1 CYS 124 HA 0.12 0.12 0.77 -0.75 4.58 4.84 1du5A1 CYS 124 HB2 0.18 0.02 -0.10 -0.04 2.97 3.03 1du5A1 CYS 124 HB3 0.28 -0.03 0.21 -0.04 2.97 3.39 1du5A1 ALA 125 H 0.10 0.20 -0.01 -0.55 8.40 8.14 1du5A1 ALA 125 HA 0.16 0.10 0.76 -0.75 4.34 4.60 1du5A1 ALA 125 HB3 0.08 0.04 0.07 -0.04 1.41 1.55 1du5A1 VAL 126 H 0.10 0.05 -0.32 -0.55 8.24 7.52 1du5A1 VAL 126 HA 0.06 0.14 0.64 -0.75 4.13 4.22 1du5A1 VAL 126 HB 0.02 0.04 0.05 -0.04 2.12 2.19 1du5A1 VAL 126 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.65 1du5A1 VAL 126 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1du5A1 ASP 127 H 0.06 0.18 0.11 -0.55 8.40 8.20 1du5A1 ASP 127 HA 0.20 0.13 0.59 -0.75 4.63 4.80 1du5A1 ASP 127 HB2 0.11 0.10 0.13 -0.04 2.71 3.01 1du5A1 ASP 127 HB3 0.07 0.01 0.23 -0.04 2.70 2.96 1du5A1 VAL 128 H -0.42 0.48 0.09 -0.55 8.24 7.83 1du5A1 VAL 128 HA -0.19 0.05 0.23 -0.75 4.13 3.47 1du5A1 VAL 128 HB -1.88 0.01 0.02 -0.04 2.12 0.23 1du5A1 VAL 128 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.74 1du5A1 VAL 128 HG23 -0.61 0.05 -0.05 -0.04 0.95 0.30 1du5A1 ASN 129 H 0.14 0.09 -0.33 -0.55 8.53 7.88 1du5A1 ASN 129 HA 0.11 0.07 0.36 -0.75 4.76 4.54 1du5A1 ASN 129 HB2 0.15 -0.02 0.02 -0.04 2.88 2.99 1du5A1 ASN 129 HB3 0.10 0.08 0.02 -0.04 2.79 2.95 1du5A1 ASN 129 HD21 0.24 0.23 0.09 -0.04 7.03 7.54 1du5A1 ASN 129 HD22 0.20 -0.03 0.06 -0.04 7.74 7.92 1du5A1 ALA 130 H 0.06 0.35 -0.32 -0.55 8.40 7.95 1du5A1 ALA 130 HA 0.04 0.06 0.23 -0.75 4.34 3.91 1du5A1 ALA 130 HB3 0.04 0.00 0.07 -0.04 1.41 1.49 1du5A1 ARG 131 H 0.08 0.20 -0.18 -0.55 8.46 8.00 1du5A1 ARG 131 HA -0.01 0.20 0.84 -0.75 4.34 4.62 1du5A1 ARG 131 HB2 0.17 0.01 0.02 -0.04 1.90 2.07 1du5A1 ARG 131 HB3 0.08 -0.03 0.14 -0.04 1.80 1.95 1du5A1 ARG 131 HG2 0.03 0.03 -0.05 -0.04 1.67 1.63 1du5A1 ARG 131 HG3 0.04 -0.06 -0.19 -0.04 1.67 1.43 1du5A1 ARG 131 HD2 0.04 0.00 -0.04 -0.04 3.22 3.19 1du5A1 ARG 131 HD3 0.08 -0.00 -0.01 -0.04 3.22 3.24 1du5A1 CYS 132 H -0.02 0.29 -0.48 -0.55 8.50 7.74 1du5A1 CYS 132 HA -0.59 0.03 0.27 -0.75 4.58 3.54 1du5A1 CYS 132 HB2 0.01 0.05 0.05 -0.04 2.97 3.05 1du5A1 CYS 132 HB3 -0.04 0.04 -0.04 -0.04 2.97 2.90 1du5A1 PRO 133 HA -0.14 0.04 0.58 -0.51 4.44 4.42 1du5A1 PRO 133 HB2 -0.01 -0.10 0.09 -0.04 2.28 2.22 1du5A1 PRO 133 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 1du5A1 PRO 133 HG2 -0.16 -0.02 0.11 -0.04 2.03 1.93 1du5A1 PRO 133 HG3 -0.45 0.10 0.11 -0.04 2.03 1.76 1du5A1 PRO 133 HD2 -0.40 0.08 0.18 -0.04 3.68 3.50 1du5A1 PRO 133 HD3 -1.59 0.20 0.20 -0.04 3.65 2.42 1du5A1 ALA 134 H -0.04 0.16 0.19 -0.55 8.40 8.16 1du5A1 ALA 134 HA -0.03 0.13 0.34 -0.75 4.34 4.03 1du5A1 ALA 134 HB3 -0.00 0.00 0.12 -0.04 1.41 1.48 1du5A1 GLU 135 H 0.04 0.03 -0.16 -0.55 8.60 7.96 1du5A1 GLU 135 HA 0.00 0.12 0.40 -0.75 4.29 4.06 1du5A1 GLU 135 HB2 0.14 0.04 0.01 -0.04 2.09 2.24 1du5A1 GLU 135 HB3 0.12 -0.02 0.07 -0.04 1.99 2.11 1du5A1 GLU 135 HG2 0.07 0.03 -0.14 -0.04 2.34 2.26 1du5A1 GLU 135 HG3 0.33 -0.02 -0.08 -0.04 2.34 2.53 1du5A1 LEU 136 H -0.04 0.36 -0.30 -0.55 8.37 7.84 1du5A1 LEU 136 HA -0.17 0.09 0.59 -0.75 4.35 4.11 1du5A1 LEU 136 HB2 -0.02 0.11 0.03 -0.04 1.64 1.71 1du5A1 LEU 136 HB3 0.02 0.20 0.07 -0.04 1.64 1.89 1du5A1 LEU 136 HG -0.14 -0.11 -0.06 -0.04 1.64 1.30 1du5A1 LEU 136 HD13 0.14 0.01 0.08 -0.04 0.93 1.12 1du5A1 LEU 136 HD23 -0.36 -0.02 -0.27 -0.04 0.89 0.21 1du5A1 ARG 137 H -0.04 0.28 -0.26 -0.55 8.46 7.89 1du5A1 ARG 137 HA 0.01 0.14 0.55 -0.75 4.34 4.28 1du5A1 ARG 137 HB2 -0.02 0.10 0.15 -0.04 1.90 2.09 1du5A1 ARG 137 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.66 1du5A1 ARG 137 HG2 -0.02 -0.02 -0.20 -0.04 1.67 1.40 1du5A1 ARG 137 HG3 -0.03 -0.03 -0.22 -0.04 1.67 1.35 1du5A1 ARG 137 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1du5A1 ARG 137 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.08 1du5A1 GLN 138 H 0.00 0.76 0.39 -0.55 8.47 9.08 1du5A1 GLN 138 HA -0.03 0.02 0.57 -0.75 4.36 4.17 1du5A1 GLN 138 HB2 -0.06 0.13 -0.27 -0.04 2.15 1.91 1du5A1 GLN 138 HB3 -0.03 -0.02 -0.01 -0.04 2.02 1.91 1du5A1 GLN 138 HG2 -0.04 -0.01 -0.06 -0.04 2.40 2.25 1du5A1 GLN 138 HG3 -0.05 -0.02 0.09 -0.04 2.39 2.36 1du5A1 GLN 138 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.85 1du5A1 GLN 138 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.56 1du5A1 ASP 139 H -0.03 0.16 0.14 -0.55 8.40 8.12 1du5A1 ASP 139 HA -0.03 0.01 0.34 -0.75 4.63 4.19 1du5A1 ASP 139 HB2 -0.02 0.12 -0.09 -0.04 2.71 2.69 1du5A1 ASP 139 HB3 -0.03 0.01 0.21 -0.04 2.70 2.85 1du5A1 GLY 140 H -0.01 0.05 -0.26 -0.55 8.43 7.66 1du5A1 GLY 140 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 1du5A1 GLY 140 HA3 -0.02 0.07 0.53 -0.51 4.01 4.08 1du5A1 VAL 141 H 0.02 0.60 -0.29 -0.55 8.24 8.02 1du5A1 VAL 141 HA 0.09 0.11 0.78 -0.75 4.13 4.36 1du5A1 VAL 141 HB 0.15 0.02 0.27 -0.04 2.12 2.52 1du5A1 VAL 141 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.82 1du5A1 VAL 141 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1du5A1 CYS 142 H 0.24 0.20 0.14 -0.55 8.50 8.54 1du5A1 CYS 142 HA 0.11 0.17 0.85 -0.75 4.58 4.96 1du5A1 CYS 142 HB2 0.17 -0.03 -0.06 -0.04 2.97 3.01 1du5A1 CYS 142 HB3 0.35 -0.09 0.06 -0.04 2.97 3.26 1du5A1 ASN 143 H 0.07 0.64 0.24 -0.55 8.53 8.94 1du5A1 ASN 143 HA 0.06 -0.01 0.79 -0.75 4.76 4.84 1du5A1 ASN 143 HB2 -0.01 0.06 0.02 -0.04 2.88 2.91 1du5A1 ASN 143 HB3 -0.06 0.06 0.01 -0.04 2.79 2.77 1du5A1 ASN 143 HD21 -0.07 -0.03 -0.27 -0.04 7.03 6.62 1du5A1 ASN 143 HD22 -0.07 0.05 -0.16 -0.04 7.74 7.52 1du5A1 ASN 144 H -0.07 0.12 0.11 -0.55 8.53 8.15 1du5A1 ASN 144 HA 0.11 0.19 0.86 -0.75 4.76 5.17 1du5A1 ASN 144 HB2 -0.43 0.05 0.06 -0.04 2.88 2.51 1du5A1 ASN 144 HB3 -0.15 0.19 0.11 -0.04 2.79 2.90 1du5A1 ASN 144 HD21 -0.13 0.29 0.12 -0.04 7.03 7.27 1du5A1 ASN 144 HD22 -0.34 0.30 -0.09 -0.04 7.74 7.56 1du5A1 ALA 145 H 0.03 0.14 0.15 -0.55 8.40 8.17 1du5A1 ALA 145 HA -0.18 0.10 0.21 -0.75 4.34 3.71 1du5A1 ALA 145 HB3 -0.34 0.00 0.09 -0.04 1.41 1.13 1du5A1 CYS 146 H 0.06 0.20 -0.02 -0.55 8.50 8.20 1du5A1 CYS 146 HA 0.21 -0.09 0.40 -0.75 4.58 4.34 1du5A1 CYS 146 HB2 0.14 0.21 -0.22 -0.04 2.97 3.06 1du5A1 CYS 146 HB3 0.04 0.14 0.10 -0.04 2.97 3.21 1du5A1 PRO 147 HA -0.03 0.05 0.39 -0.51 4.44 4.34 1du5A1 PRO 147 HB2 -0.07 0.08 -0.05 -0.04 2.28 2.20 1du5A1 PRO 147 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.98 1du5A1 PRO 147 HG2 -0.09 0.18 0.02 -0.04 2.03 2.10 1du5A1 PRO 147 HG3 -0.07 -0.04 0.04 -0.04 2.03 1.92 1du5A1 PRO 147 HD2 -0.04 -0.00 -0.10 -0.04 3.68 3.49 1du5A1 PRO 147 HD3 -0.03 0.13 0.09 -0.04 3.65 3.80 1du5A1 VAL 148 H -0.19 0.22 -0.36 -0.55 8.24 7.36 1du5A1 VAL 148 HA -0.25 0.14 0.70 -0.75 4.13 3.97 1du5A1 VAL 148 HB -0.70 -0.07 0.04 -0.04 2.12 1.35 1du5A1 VAL 148 HG13 -1.00 0.01 -0.13 -0.04 0.97 -0.19 1du5A1 VAL 148 HG23 -0.26 0.01 -0.08 -0.04 0.95 0.58 1du5A1 PHE 149 H -0.12 0.60 0.11 -0.55 8.34 8.38 1du5A1 PHE 149 HA 0.01 0.21 0.59 -0.75 4.62 4.67 1du5A1 PHE 149 HB2 -0.06 0.01 0.07 -0.04 3.15 3.13 1du5A1 PHE 149 HB3 0.19 -0.07 0.10 -0.04 3.06 3.24 1du5A1 PHE 149 HD2 -0.34 0.01 0.02 -0.04 7.28 6.93 1du5A1 PHE 149 HE2 -0.53 -0.03 -0.06 -0.04 7.38 6.72 1du5A1 PHE 149 HZ -0.20 -0.04 -0.11 -0.04 7.32 6.94 1du5A1 LYS 150 H 0.09 0.50 -0.11 -0.55 8.42 8.34 1du5A1 LYS 150 HA 0.10 0.04 0.27 -0.75 4.32 3.98 1du5A1 LYS 150 HB2 0.07 0.06 -0.13 -0.04 1.87 1.84 1du5A1 LYS 150 HB3 0.05 -0.08 0.13 -0.04 1.79 1.85 1du5A1 LYS 150 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 1du5A1 LYS 150 HG3 0.01 0.14 -0.32 -0.04 1.46 1.24 1du5A1 LYS 150 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.67 1du5A1 LYS 150 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 1du5A1 LYS 150 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 1du5A1 LYS 150 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1du5A1 LYS 151 H 0.31 0.10 -0.14 -0.55 8.42 8.13 1du5A1 LYS 151 HA 0.08 0.23 0.91 -0.75 4.32 4.78 1du5A1 LYS 151 HB2 0.31 0.29 -0.13 -0.04 1.87 2.29 1du5A1 LYS 151 HB3 -0.02 -0.19 -0.08 -0.04 1.79 1.46 1du5A1 LYS 151 HG2 -0.03 -0.16 0.06 -0.04 1.46 1.28 1du5A1 LYS 151 HG3 0.06 0.13 0.03 -0.04 1.46 1.64 1du5A1 LYS 151 HD2 -0.07 -0.08 -0.02 -0.04 1.69 1.48 1du5A1 LYS 151 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1du5A1 LYS 151 HE2 0.28 0.10 -0.00 -0.04 2.99 3.33 1du5A1 LYS 151 HE3 0.11 -0.03 0.00 -0.04 2.99 3.03 1du5A1 ASP 152 H -0.00 0.26 0.17 -0.55 8.40 8.28 1du5A1 ASP 152 HA 0.02 0.00 0.31 -0.75 4.63 4.20 1du5A1 ASP 152 HB2 -0.03 0.01 0.18 -0.04 2.71 2.83 1du5A1 ASP 152 HB3 -0.02 0.07 0.01 -0.04 2.70 2.72 1du5A1 GLU 153 H -0.19 0.11 -0.14 -0.55 8.60 7.84 1du5A1 GLU 153 HA -0.08 0.14 0.24 -0.75 4.29 3.83 1du5A1 GLU 153 HB2 -0.23 0.00 0.08 -0.04 2.09 1.90 1du5A1 GLU 153 HB3 -0.70 -0.03 -0.03 -0.04 1.99 1.19 1du5A1 GLU 153 HG2 -0.15 0.03 0.00 -0.04 2.34 2.18 1du5A1 GLU 153 HG3 -0.09 0.07 0.05 -0.04 2.34 2.33 1du5A1 TYR 154 H -0.10 0.30 -0.39 -0.55 8.29 7.54 1du5A1 TYR 154 HA 0.11 0.19 0.91 -0.75 4.56 5.02 1du5A1 TYR 154 HB2 0.12 0.07 -0.11 -0.04 3.06 3.10 1du5A1 TYR 154 HB3 0.15 -0.14 -0.05 -0.04 2.98 2.89 1du5A1 TYR 154 HD2 0.16 -0.01 -0.09 -0.04 7.15 7.17 1du5A1 TYR 154 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 1du5A1 CYS 155 H 0.12 0.34 0.07 -0.55 8.50 8.48 1du5A1 CYS 155 HA 0.10 0.13 0.72 -0.75 4.58 4.78 1du5A1 CYS 155 HB2 0.07 -0.04 -0.07 -0.04 2.97 2.89 1du5A1 CYS 155 HB3 0.05 -0.01 -0.05 -0.04 2.97 2.92 1du5A1 CYS 156 H 0.05 0.60 0.08 -0.55 8.50 8.68 1du5A1 CYS 156 HA 0.03 0.01 0.01 -0.75 4.58 3.87 1du5A1 CYS 156 HB2 0.06 0.12 -0.23 -0.04 2.97 2.87 1du5A1 CYS 156 HB3 0.04 -0.03 -0.02 -0.04 2.97 2.92 1du5A1 VAL 157 H 0.02 0.02 -0.24 -0.55 8.24 7.50 1du5A1 VAL 157 HA 0.00 0.14 0.36 -0.75 4.13 3.88 1du5A1 VAL 157 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 1du5A1 VAL 157 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1du5A1 VAL 157 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1du5A1 GLY 158 H -0.00 0.21 0.18 -0.55 8.43 8.27 1du5A1 GLY 158 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 1du5A1 GLY 158 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 1du5A1 SER 159 H -0.00 0.17 0.20 -0.55 8.46 8.28 1du5A1 SER 159 HA -0.00 0.08 0.31 -0.75 4.49 4.12 1du5A1 SER 159 HB2 0.00 0.02 0.10 -0.04 3.95 4.04 1du5A1 SER 159 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 1du5A1 ALA 160 H 0.00 0.47 -0.43 -0.55 8.40 7.90 1du5A1 ALA 160 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1du5A1 ALA 160 HB3 0.01 -0.00 -0.09 -0.04 1.41 1.29 1du5A1 ALA 161 H 0.00 0.47 -0.53 -0.55 8.40 7.80 1du5A1 ALA 161 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1du5A1 ALA 161 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1du5A1 ASN 162 H -0.01 0.16 -0.28 -0.55 8.53 7.86 1du5A1 ASN 162 HA -0.02 0.04 0.37 -0.75 4.76 4.40 1du5A1 ASN 162 HB2 -0.00 0.12 0.04 -0.04 2.88 3.00 1du5A1 ASN 162 HB3 0.00 -0.01 -0.03 -0.04 2.79 2.71 1du5A1 ASN 162 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1du5A1 ASN 162 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1du5A1 ASP 163 H -0.00 0.25 -0.39 -0.55 8.40 7.71 1du5A1 ASP 163 HA 0.02 0.16 0.73 -0.75 4.63 4.78 1du5A1 ASP 163 HB2 0.03 -0.05 -0.01 -0.04 2.71 2.64 1du5A1 ASP 163 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 1du5A1 CYS 164 H -0.05 0.49 -0.26 -0.55 8.50 8.13 1du5A1 CYS 164 HA 0.02 -0.04 0.36 -0.75 4.58 4.17 1du5A1 CYS 164 HB2 0.03 0.05 0.17 -0.04 2.97 3.18 1du5A1 CYS 164 HB3 0.05 -0.00 0.16 -0.04 2.97 3.14 1du5A1 HIS 165 H 0.05 0.18 0.28 -0.55 8.41 8.37 1du5A1 HIS 165 HA 0.01 0.15 0.76 -0.75 4.63 4.80 1du5A1 HIS 165 HB2 -0.05 -0.04 0.11 -0.04 3.26 3.24 1du5A1 HIS 165 HB3 -0.06 0.01 0.16 -0.04 3.20 3.27 1du5A1 HIS 165 HD2 0.01 -0.05 0.05 -0.04 6.97 6.94 1du5A1 HIS 165 HE1 0.01 -0.07 -0.02 -0.04 7.75 7.62 1du5A1 PRO 166 HA -0.62 -0.03 0.65 -0.51 4.44 3.93 1du5A1 PRO 166 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 1du5A1 PRO 166 HB3 -0.14 -0.02 0.08 -0.04 2.02 1.91 1du5A1 PRO 166 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 1du5A1 PRO 166 HG3 -0.16 0.03 -0.00 -0.04 2.03 1.85 1du5A1 PRO 166 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1du5A1 PRO 166 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 1du5A1 THR 167 H -0.05 -0.00 0.22 -0.55 8.28 7.89 1du5A1 THR 167 HA -0.00 0.30 0.75 -0.75 4.39 4.68 1du5A1 THR 167 HB 0.19 -0.04 0.18 -0.04 4.32 4.60 1du5A1 THR 167 HG23 0.15 0.08 -0.12 -0.04 1.22 1.28 1du5A1 ASN 168 H -0.08 0.22 0.15 -0.55 8.53 8.27 1du5A1 ASN 168 HA -0.06 0.15 0.38 -0.75 4.76 4.48 1du5A1 ASN 168 HB2 -0.20 0.07 0.08 -0.04 2.88 2.79 1du5A1 ASN 168 HB3 -0.16 0.05 0.11 -0.04 2.79 2.76 1du5A1 ASN 168 HD21 -0.68 0.02 -0.01 -0.04 7.03 6.31 1du5A1 ASN 168 HD22 -0.34 0.05 -0.01 -0.04 7.74 7.39 1du5A1 TYR 169 H 0.02 0.02 -0.17 -0.55 8.29 7.61 1du5A1 TYR 169 HA 0.13 0.21 0.67 -0.75 4.56 4.82 1du5A1 TYR 169 HB2 0.11 -0.05 0.14 -0.04 3.06 3.22 1du5A1 TYR 169 HB3 0.23 0.05 0.10 -0.04 2.98 3.31 1du5A1 TYR 169 HD2 -0.07 0.02 0.03 -0.04 7.15 7.09 1du5A1 TYR 169 HE2 -0.21 0.02 -0.02 -0.04 6.85 6.60 1du5A1 SER 170 H 0.23 0.01 -0.08 -0.55 8.46 8.08 1du5A1 SER 170 HA 0.41 0.17 0.35 -0.75 4.49 4.67 1du5A1 SER 170 HB2 0.26 0.00 -0.11 -0.04 3.95 4.07 1du5A1 SER 170 HB3 0.22 0.08 0.05 -0.04 3.93 4.23 1du5A1 ARG 171 H 0.11 0.37 -0.18 -0.55 8.46 8.20 1du5A1 ARG 171 HA 0.08 0.04 0.36 -0.75 4.34 4.06 1du5A1 ARG 171 HB2 0.04 0.07 0.06 -0.04 1.90 2.03 1du5A1 ARG 171 HB3 0.03 0.02 -0.02 -0.04 1.80 1.80 1du5A1 ARG 171 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.64 1du5A1 ARG 171 HG3 0.01 0.08 0.03 -0.04 1.67 1.76 1du5A1 ARG 171 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1du5A1 ARG 171 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1du5A1 TYR 172 H 0.21 0.26 -0.42 -0.55 8.29 7.78 1du5A1 TYR 172 HA -0.07 0.04 0.41 -0.75 4.56 4.20 1du5A1 TYR 172 HB2 -0.08 -0.00 0.17 -0.04 3.06 3.11 1du5A1 TYR 172 HB3 -0.19 0.14 0.24 -0.04 2.98 3.12 1du5A1 TYR 172 HD2 -0.85 -0.02 0.00 -0.04 7.15 6.24 1du5A1 TYR 172 HE2 -0.36 -0.01 -0.09 -0.04 6.85 6.36 1du5A1 PHE 173 H 0.24 0.31 -0.06 -0.55 8.34 8.27 1du5A1 PHE 173 HA -0.37 0.01 0.23 -0.75 4.62 3.74 1du5A1 PHE 173 HB2 0.08 0.06 0.17 -0.04 3.15 3.43 1du5A1 PHE 173 HB3 0.02 -0.01 0.01 -0.04 3.06 3.03 1du5A1 PHE 173 HD2 0.10 0.04 0.03 -0.04 7.28 7.41 1du5A1 PHE 173 HE2 0.17 -0.07 -0.04 -0.04 7.38 7.40 1du5A1 PHE 173 HZ 0.13 0.33 -0.15 -0.04 7.32 7.60 1du5A1 LYS 174 H 0.14 0.53 -0.13 -0.55 8.42 8.41 1du5A1 LYS 174 HA 0.08 0.17 0.14 -0.75 4.32 3.95 1du5A1 LYS 174 HB2 0.14 -0.06 0.03 -0.04 1.87 1.94 1du5A1 LYS 174 HB3 0.07 0.02 -0.01 -0.04 1.79 1.83 1du5A1 LYS 174 HG2 0.08 -0.09 -0.02 -0.04 1.46 1.39 1du5A1 LYS 174 HG3 0.05 0.02 -0.02 -0.04 1.46 1.46 1du5A1 LYS 174 HD2 0.06 0.10 0.05 -0.04 1.69 1.86 1du5A1 LYS 174 HD3 0.10 -0.16 0.03 -0.04 1.68 1.62 1du5A1 LYS 174 HE2 0.05 -0.17 0.02 -0.04 2.99 2.85 1du5A1 LYS 174 HE3 0.03 0.01 0.07 -0.04 2.99 3.05 1du5A1 GLY 175 H -0.07 0.45 -0.38 -0.55 8.43 7.88 1du5A1 GLY 175 HA2 -0.03 0.01 0.45 -0.51 4.01 3.93 1du5A1 GLY 175 HA3 -0.08 0.02 0.29 -0.51 4.01 3.73 1du5A1 GLN 176 H -0.26 0.35 -0.17 -0.55 8.47 7.85 1du5A1 GLN 176 HA -0.15 -0.01 0.44 -0.75 4.36 3.88 1du5A1 GLN 176 HB2 -0.54 0.16 0.16 -0.04 2.15 1.89 1du5A1 GLN 176 HB3 -0.24 -0.04 -0.01 -0.04 2.02 1.69 1du5A1 GLN 176 HG2 -0.67 0.00 -0.06 -0.04 2.40 1.63 1du5A1 GLN 176 HG3 -0.26 -0.11 -0.12 -0.04 2.39 1.85 1du5A1 GLN 176 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.82 1du5A1 GLN 176 HE22 -0.08 -0.06 -0.17 -0.04 7.69 7.33 1du5A1 CYS 177 H -0.04 0.68 -0.08 -0.55 8.50 8.51 1du5A1 CYS 177 HA 0.02 0.17 0.89 -0.75 4.58 4.91 1du5A1 CYS 177 HB2 0.08 0.03 0.13 -0.04 2.97 3.16 1du5A1 CYS 177 HB3 0.09 -0.07 0.16 -0.04 2.97 3.10 1du5A1 PRO 178 HA 0.04 0.12 0.44 -0.51 4.44 4.53 1du5A1 PRO 178 HB2 0.04 -0.02 -0.00 -0.04 2.28 2.25 1du5A1 PRO 178 HB3 0.02 -0.02 0.13 -0.04 2.02 2.12 1du5A1 PRO 178 HG2 0.02 -0.04 0.06 -0.04 2.03 2.03 1du5A1 PRO 178 HG3 0.01 0.21 0.07 -0.04 2.03 2.27 1du5A1 PRO 178 HD2 0.03 0.02 0.17 -0.04 3.68 3.86 1du5A1 PRO 178 HD3 0.01 0.26 -0.15 -0.04 3.65 3.72 1du5A1 ASP 179 H 0.07 0.04 -0.29 -0.55 8.40 7.67 1du5A1 ASP 179 HA 0.13 0.22 0.70 -0.75 4.63 4.93 1du5A1 ASP 179 HB2 0.09 0.01 0.09 -0.04 2.71 2.85 1du5A1 ASP 179 HB3 0.15 -0.01 0.11 -0.04 2.70 2.92 1du5A1 ALA 180 H 0.10 0.20 -0.14 -0.55 8.40 8.02 1du5A1 ALA 180 HA 0.14 0.18 0.74 -0.75 4.34 4.65 1du5A1 ALA 180 HB3 0.15 -0.03 -0.10 -0.04 1.41 1.39 1du5A1 TYR 181 H 0.27 0.56 0.40 -0.55 8.29 8.97 1du5A1 TYR 181 HA 0.01 0.10 0.57 -0.75 4.56 4.49 1du5A1 TYR 181 HB2 0.02 -0.03 0.27 -0.04 3.06 3.28 1du5A1 TYR 181 HB3 -0.03 -0.07 -0.02 -0.04 2.98 2.82 1du5A1 TYR 181 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.08 1du5A1 TYR 181 HE2 -0.05 0.02 -0.18 -0.04 6.85 6.60 1du5A1 SER 182 H 0.14 0.21 0.20 -0.55 8.46 8.46 1du5A1 SER 182 HA 0.13 0.11 0.69 -0.75 4.49 4.67 1du5A1 SER 182 HB2 0.29 -0.08 0.11 -0.04 3.95 4.23 1du5A1 SER 182 HB3 0.22 0.08 0.01 -0.04 3.93 4.20 1du5A1 TYR 183 H 0.16 0.20 0.08 -0.55 8.29 8.18 1du5A1 TYR 183 HA 0.08 0.20 0.61 -0.75 4.56 4.71 1du5A1 TYR 183 HB2 0.12 0.15 0.11 -0.04 3.06 3.40 1du5A1 TYR 183 HB3 0.14 -0.07 -0.17 -0.04 2.98 2.83 1du5A1 TYR 183 HD2 0.09 0.01 -0.14 -0.04 7.15 7.07 1du5A1 TYR 183 HE2 0.03 0.11 -0.29 -0.04 6.85 6.67 1du5A1 PRO 184 HA -0.08 0.04 0.32 -0.51 4.44 4.21 1du5A1 PRO 184 HB2 0.04 0.01 0.00 -0.04 2.28 2.30 1du5A1 PRO 184 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1du5A1 PRO 184 HG2 0.08 0.27 -0.13 -0.04 2.03 2.21 1du5A1 PRO 184 HG3 0.02 -0.02 0.06 -0.04 2.03 2.04 1du5A1 PRO 184 HD2 0.28 0.14 0.07 -0.04 3.68 4.13 1du5A1 PRO 184 HD3 0.17 0.13 0.23 -0.04 3.65 4.13 1du5A1 LYS 185 H -0.48 0.14 -0.24 -0.55 8.42 7.28 1du5A1 LYS 185 HA -0.08 0.23 0.78 -0.75 4.32 4.49 1du5A1 LYS 185 HB2 0.04 0.07 0.05 -0.04 1.87 1.99 1du5A1 LYS 185 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.88 1du5A1 LYS 185 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 1du5A1 LYS 185 HG3 -0.00 0.17 0.03 -0.04 1.46 1.62 1du5A1 LYS 185 HD2 -0.03 0.05 -0.16 -0.04 1.69 1.50 1du5A1 LYS 185 HD3 -0.02 -0.01 -0.18 -0.04 1.68 1.43 1du5A1 LYS 185 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1du5A1 LYS 185 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 1du5A1 ASP 186 H -0.27 0.41 -0.48 -0.55 8.40 7.52 1du5A1 ASP 186 HA -0.24 0.13 0.36 -0.75 4.63 4.12 1du5A1 ASP 186 HB2 -0.61 -0.02 0.09 -0.04 2.71 2.12 1du5A1 ASP 186 HB3 -0.23 0.04 0.18 -0.04 2.70 2.65 1du5A1 ASP 187 H -0.07 0.30 -0.56 -0.55 8.40 7.52 1du5A1 ASP 187 HA -0.26 0.07 0.12 -0.75 4.63 3.80 1du5A1 ASP 187 HB2 -0.02 0.02 0.02 -0.04 2.71 2.69 1du5A1 ASP 187 HB3 0.05 0.02 0.01 -0.04 2.70 2.74 1du5A1 ALA 188 H -0.09 0.13 -0.10 -0.55 8.40 7.79 1du5A1 ALA 188 HA -0.08 0.06 0.24 -0.75 4.34 3.81 1du5A1 ALA 188 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 1du5A1 THR 189 H -0.16 0.12 -0.25 -0.55 8.28 7.44 1du5A1 THR 189 HA -0.14 0.17 0.90 -0.75 4.39 4.57 1du5A1 THR 189 HB -0.06 0.16 0.11 -0.04 4.32 4.49 1du5A1 THR 189 HG23 -0.04 -0.04 -0.06 -0.04 1.22 1.04 1du5A1 SER 190 H -0.35 0.15 -0.08 -0.55 8.46 7.64 1du5A1 SER 190 HA -0.10 0.39 0.82 -0.75 4.49 4.85 1du5A1 SER 190 HB2 -1.39 -0.09 -0.04 -0.04 3.95 2.39 1du5A1 SER 190 HB3 -0.37 -0.08 0.03 -0.04 3.93 3.47 1du5A1 THR 191 H -0.26 0.24 -0.10 -0.55 8.28 7.62 1du5A1 THR 191 HA 0.04 0.13 0.82 -0.75 4.39 4.62 1du5A1 THR 191 HB -0.08 0.01 0.09 -0.04 4.32 4.30 1du5A1 THR 191 HG23 0.16 -0.03 -0.12 -0.04 1.22 1.19 1du5A1 PHE 192 H -0.03 0.57 0.41 -0.55 8.34 8.74 1du5A1 PHE 192 HA -0.21 0.14 0.95 -0.75 4.62 4.74 1du5A1 PHE 192 HB2 -1.37 0.09 0.09 -0.04 3.15 1.93 1du5A1 PHE 192 HB3 -0.77 0.04 -0.02 -0.04 3.06 2.26 1du5A1 PHE 192 HD2 -0.22 0.06 -0.11 -0.04 7.28 6.97 1du5A1 PHE 192 HE2 -0.08 0.04 -0.05 -0.04 7.38 7.24 1du5A1 PHE 192 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.14 1du5A1 THR 193 H 0.00 0.20 0.21 -0.55 8.28 8.15 1du5A1 THR 193 HA -0.02 0.40 1.11 -0.75 4.39 5.12 1du5A1 THR 193 HB -0.23 0.01 0.06 -0.04 4.32 4.13 1du5A1 THR 193 HG23 -0.24 -0.01 -0.17 -0.04 1.22 0.75 1du5A1 CYS 194 H 0.09 0.49 0.30 -0.55 8.50 8.83 1du5A1 CYS 194 HA 0.09 0.11 0.63 -0.75 4.58 4.65 1du5A1 CYS 194 HB2 0.17 -0.04 -0.04 -0.04 2.97 3.03 1du5A1 CYS 194 HB3 -0.01 0.04 0.05 -0.04 2.97 3.01 1du5A1 PRO 195 HA -0.03 0.15 0.64 -0.51 4.44 4.69 1du5A1 PRO 195 HB2 -0.04 0.03 0.03 -0.04 2.28 2.25 1du5A1 PRO 195 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 1du5A1 PRO 195 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.01 1du5A1 PRO 195 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1du5A1 PRO 195 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 1du5A1 PRO 195 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 1du5A1 ALA 196 H -0.01 0.63 0.39 -0.55 8.40 8.86 1du5A1 ALA 196 HA 0.01 -0.01 0.55 -0.75 4.34 4.14 1du5A1 ALA 196 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1du5A1 GLY 197 H -0.04 0.21 0.18 -0.55 8.43 8.23 1du5A1 GLY 197 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.74 1du5A1 GLY 197 HA3 -0.06 0.17 0.79 -0.51 4.01 4.40 1du5A1 THR 198 H -0.14 0.31 -0.13 -0.55 8.28 7.77 1du5A1 THR 198 HA -0.28 0.10 0.56 -0.75 4.39 4.02 1du5A1 THR 198 HB -0.46 -0.04 -0.05 -0.04 4.32 3.73 1du5A1 THR 198 HG23 -0.68 0.06 0.03 -0.04 1.22 0.59 1du5A1 ASN 199 H -0.48 0.49 0.24 -0.55 8.53 8.24 1du5A1 ASN 199 HA -0.51 0.11 0.79 -0.75 4.76 4.41 1du5A1 ASN 199 HB2 -0.28 0.09 -0.03 -0.04 2.88 2.61 1du5A1 ASN 199 HB3 -0.29 0.10 0.16 -0.04 2.79 2.71 1du5A1 ASN 199 HD21 -0.14 -0.01 -0.04 -0.04 7.03 6.80 1du5A1 ASN 199 HD22 -0.17 -0.02 -0.14 -0.04 7.74 7.36 1du5A1 TYR 200 H -0.48 0.57 0.36 -0.55 8.29 8.19 1du5A1 TYR 200 HA -0.23 0.24 1.14 -0.75 4.56 4.95 1du5A1 TYR 200 HB2 -0.50 -0.07 -0.14 -0.04 3.06 2.32 1du5A1 TYR 200 HB3 0.06 0.03 -0.13 -0.04 2.98 2.89 1du5A1 TYR 200 HD2 -0.89 0.03 -0.44 -0.04 7.15 5.81 1du5A1 TYR 200 HE2 -0.83 0.02 -0.24 -0.04 6.85 5.76 1du5A1 LYS 201 H 0.14 0.71 0.25 -0.55 8.42 8.97 1du5A1 LYS 201 HA 0.00 0.29 1.04 -0.75 4.32 4.91 1du5A1 LYS 201 HB2 -0.02 0.01 -0.14 -0.04 1.87 1.68 1du5A1 LYS 201 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1du5A1 LYS 201 HG2 -0.03 0.01 -0.19 -0.04 1.46 1.21 1du5A1 LYS 201 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 1du5A1 LYS 201 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 1du5A1 LYS 201 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 1du5A1 LYS 201 HE2 -0.03 -0.01 -0.15 -0.04 2.99 2.76 1du5A1 LYS 201 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.80 1du5A1 VAL 202 H -0.06 0.76 0.36 -0.55 8.24 8.75 1du5A1 VAL 202 HA -0.06 0.43 1.04 -0.75 4.13 4.79 1du5A1 VAL 202 HB -0.25 -0.04 0.16 -0.04 2.12 1.94 1du5A1 VAL 202 HG13 -0.38 -0.01 -0.16 -0.04 0.97 0.38 1du5A1 VAL 202 HG23 -0.36 -0.00 -0.13 -0.04 0.95 0.42 1du5A1 VAL 203 H -0.10 0.40 0.26 -0.55 8.24 8.26 1du5A1 VAL 203 HA -0.23 0.25 0.99 -0.75 4.13 4.39 1du5A1 VAL 203 HB -0.02 -0.08 -0.00 -0.04 2.12 1.98 1du5A1 VAL 203 HG13 -0.02 0.00 -0.36 -0.04 0.97 0.55 1du5A1 VAL 203 HG23 -0.04 -0.00 -0.26 -0.04 0.95 0.61 1du5A1 PHE 204 H -0.17 0.64 0.32 -0.55 8.34 8.57 1du5A1 PHE 204 HA 0.01 0.26 0.79 -0.75 4.62 4.92 1du5A1 PHE 204 HB2 -0.06 -0.16 0.26 -0.04 3.15 3.15 1du5A1 PHE 204 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.03 1du5A1 PHE 204 HD2 0.00 0.02 -0.11 -0.04 7.28 7.15 1du5A1 PHE 204 HE2 0.05 -0.00 -0.21 -0.04 7.38 7.18 1du5A1 PHE 204 HZ 0.03 0.07 -0.25 -0.04 7.32 7.13 1du5A1 CYS 205 H 0.16 0.67 0.15 -0.55 8.50 8.93 1du5A1 CYS 205 HA 0.11 0.04 0.26 -0.75 4.58 4.23 1du5A1 CYS 205 HB2 -0.01 0.05 -0.02 -0.04 2.97 2.95 1du5A1 CYS 205 HB3 0.04 0.06 0.07 -0.04 2.97 3.09 1du5A1 PRO 206 HA 0.03 0.17 0.35 -0.51 4.44 4.48 1du5A1 PRO 206 HB2 0.04 0.03 -0.05 -0.04 2.28 2.26 1du5A1 PRO 206 HB3 0.03 0.03 -0.11 -0.04 2.02 1.93 1du5A1 PRO 206 HG2 0.08 -0.02 -0.09 -0.04 2.03 1.96 1du5A1 PRO 206 HG3 0.08 0.06 -0.42 -0.04 2.03 1.71 1du5A1 PRO 206 HD2 0.11 -0.01 -0.28 -0.04 3.68 3.47 1du5A1 PRO 206 HD3 0.07 0.34 -0.44 -0.04 3.65 3.58