============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 10.981 11.136 48.553 -99.200 -91.000 TRP 14 1.040 4.949 6.775 31.663 -99.200 -91.000 TRP6 14 1.020 2.733 7.223 32.343 -99.200 -91.000 PHE 15 1.000 11.507 5.792 35.533 -99.200 -91.000 TYR 19 0.840 18.866 -0.461 38.551 -99.200 -91.000 HIS 22 0.900 29.869 -0.615 36.991 -99.200 -91.000 TYR 29 0.840 18.511 4.638 37.708 -99.200 -91.000 TRP 40 1.040 10.702 -2.302 19.526 -99.200 -91.000 TRP6 40 1.020 12.971 -2.103 18.893 -99.200 -91.000 HIS 46 0.900 22.597 12.109 28.022 -99.200 -91.000 PHE 48 1.000 21.275 3.604 26.983 -99.200 -91.000 TYR 51 0.840 31.029 2.905 30.289 -99.200 -91.000 TYR 57 0.840 23.722 -0.462 29.008 -99.200 -91.000 TYR 60 0.840 15.241 -4.629 37.833 -99.200 -91.000 PHE 76 1.000 11.125 -7.013 30.583 -99.200 -91.000 HIS 84 0.900 19.443 9.818 14.799 -99.200 -91.000 TYR 87 0.840 24.982 11.632 21.397 -99.200 -91.000 HIS 94 0.900 24.378 15.687 25.654 -99.200 -91.000 HIS 95 0.900 23.538 19.200 18.455 -99.200 -91.000 TYR 126 0.840 4.550 18.440 10.196 -99.200 -91.000 PHE 131 1.000 3.980 30.563 24.263 -99.200 -91.000 PHE 140 1.000 14.042 4.880 41.126 -99.200 -91.000 TYR 148 0.840 28.128 10.499 48.309 -99.200 -91.000 TYR 150 0.840 21.619 9.019 40.841 -99.200 -91.000 HIS 164 0.900 13.876 27.689 18.629 -99.200 -91.000 HIS 171 0.900 21.038 37.720 30.543 -99.200 -91.000 TYR 172 0.840 15.392 31.975 29.857 -99.200 -91.000 TYR 173 0.840 19.914 26.212 28.226 -99.200 -91.000 TRP 189 1.040 13.888 30.507 37.605 -99.200 -91.000 TRP6 189 1.020 14.053 29.577 35.447 -99.200 -91.000 TRP 218 1.040 20.672 19.871 25.863 -99.200 -91.000 TRP6 218 1.020 21.107 22.199 26.071 -99.200 -91.000 TYR 231 0.840 12.702 17.983 29.605 -99.200 -91.000 HIS 236 0.900 13.237 16.065 13.209 -99.200 -91.000 PHE 237 1.000 14.898 13.143 16.689 -99.200 -91.000 TRP 240 1.040 16.380 7.042 14.124 -99.200 -91.000 TRP6 240 1.020 16.174 6.325 16.376 -99.200 -91.000 HIS 244 0.900 16.577 3.329 12.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oweA1 ILE 1 HA -0.05 -0.08 0.10 -0.75 4.18 3.40 1oweA1 ILE 1 HB -0.14 0.03 -0.15 -0.04 1.89 1.59 1oweA1 ILE 1 HG12 -0.08 -0.12 -0.21 -0.04 1.49 1.04 1oweA1 ILE 1 HG13 -0.15 0.09 -0.21 -0.04 1.21 0.91 1oweA1 ILE 1 HG23 -0.10 0.02 -0.56 -0.04 0.93 0.25 1oweA1 ILE 1 HD13 -0.06 -0.05 -0.40 -0.04 0.88 0.33 1oweA1 ILE 2 H -0.03 0.28 0.01 -0.55 8.25 7.96 1oweA1 ILE 2 HA -0.04 0.22 0.71 -0.75 4.18 4.32 1oweA1 ILE 2 HB 0.00 -0.23 -0.02 -0.04 1.89 1.60 1oweA1 ILE 2 HG12 0.00 0.07 -0.27 -0.04 1.49 1.26 1oweA1 ILE 2 HG13 0.02 -0.07 -0.35 -0.04 1.21 0.77 1oweA1 ILE 2 HG23 0.00 0.06 -0.08 -0.04 0.93 0.87 1oweA1 ILE 2 HD13 0.01 -0.01 -0.45 -0.04 0.88 0.39 1oweA1 GLY 3 H -0.06 0.18 0.21 -0.55 8.43 8.21 1oweA1 GLY 3 HA2 -0.07 0.00 0.34 -0.51 4.01 3.78 1oweA1 GLY 3 HA3 -0.05 0.02 0.55 -0.51 4.01 4.01 1oweA1 GLY 4 H -0.07 -0.01 0.18 -0.55 8.43 7.99 1oweA1 GLY 4 HA2 -0.08 -0.12 0.42 -0.51 4.01 3.71 1oweA1 GLY 4 HA3 -0.12 0.25 0.48 -0.51 4.01 4.11 1oweA1 GLU 5 H -0.15 0.62 0.39 -0.55 8.60 8.92 1oweA1 GLU 5 HA -0.21 0.15 1.05 -0.75 4.29 4.53 1oweA1 GLU 5 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 1oweA1 GLU 5 HB3 -0.06 -0.04 -0.10 -0.04 1.99 1.75 1oweA1 GLU 5 HG2 -0.07 -0.05 -0.01 -0.04 2.34 2.16 1oweA1 GLU 5 HG3 -0.06 0.04 -0.17 -0.04 2.34 2.11 1oweA1 PHE 6 H -0.12 0.06 0.17 -0.55 8.34 7.89 1oweA1 PHE 6 HA -0.08 0.28 0.86 -0.75 4.62 4.92 1oweA1 PHE 6 HB2 -0.03 -0.09 0.14 -0.04 3.15 3.13 1oweA1 PHE 6 HB3 -0.04 0.04 0.05 -0.04 3.06 3.07 1oweA1 PHE 6 HD2 -0.04 0.12 0.01 -0.04 7.28 7.33 1oweA1 PHE 6 HE2 -0.02 0.02 0.01 -0.04 7.38 7.36 1oweA1 PHE 6 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24 1oweA1 THR 7 H 0.07 0.69 0.24 -0.55 8.28 8.73 1oweA1 THR 7 HA -0.00 0.05 0.50 -0.75 4.39 4.19 1oweA1 THR 7 HB -0.06 0.06 -0.28 -0.04 4.32 4.00 1oweA1 THR 7 HG23 -0.15 0.00 -0.37 -0.04 1.22 0.66 1oweA1 THR 8 H -0.05 0.16 0.13 -0.55 8.28 7.97 1oweA1 THR 8 HA -0.04 0.29 0.58 -0.75 4.39 4.47 1oweA1 THR 8 HB -0.01 -0.05 0.13 -0.04 4.32 4.34 1oweA1 THR 8 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 1oweA1 ILE 9 H -0.01 0.15 0.05 -0.55 8.25 7.88 1oweA1 ILE 9 HA -0.10 0.11 0.03 -0.75 4.18 3.47 1oweA1 ILE 9 HB 0.05 0.03 -0.43 -0.04 1.89 1.51 1oweA1 ILE 9 HG12 0.10 -0.21 -0.09 -0.04 1.49 1.25 1oweA1 ILE 9 HG13 -0.01 0.09 -0.02 -0.04 1.21 1.23 1oweA1 ILE 9 HG23 0.02 0.02 -0.25 -0.04 0.93 0.68 1oweA1 ILE 9 HD13 0.09 0.05 0.01 -0.04 0.88 0.99 1oweA1 GLU 10 H -0.04 0.01 -0.26 -0.55 8.60 7.77 1oweA1 GLU 10 HA -0.05 0.15 0.46 -0.75 4.29 4.10 1oweA1 GLU 10 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1oweA1 GLU 10 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1oweA1 GLU 10 HG2 -0.03 -0.13 -0.08 -0.04 2.34 2.06 1oweA1 GLU 10 HG3 -0.03 0.06 -0.26 -0.04 2.34 2.07 1oweA1 ASN 11 H -0.10 0.32 -0.27 -0.55 8.53 7.93 1oweA1 ASN 11 HA -0.08 0.21 0.86 -0.75 4.76 4.99 1oweA1 ASN 11 HB2 -0.09 0.03 -0.01 -0.04 2.88 2.76 1oweA1 ASN 11 HB3 -0.05 -0.01 0.11 -0.04 2.79 2.80 1oweA1 ASN 11 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 1oweA1 ASN 11 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 1oweA1 GLN 12 H -0.28 0.28 -0.33 -0.55 8.47 7.59 1oweA1 GLN 12 HA -1.25 0.11 0.57 -0.75 4.36 3.04 1oweA1 GLN 12 HB2 -0.31 -0.02 -0.06 -0.04 2.15 1.72 1oweA1 GLN 12 HB3 -0.43 -0.06 0.16 -0.04 2.02 1.65 1oweA1 GLN 12 HG2 -0.06 -0.03 -0.07 -0.04 2.40 2.19 1oweA1 GLN 12 HG3 -0.06 0.05 0.04 -0.04 2.39 2.38 1oweA1 GLN 12 HE21 -0.05 -0.06 -0.13 -0.04 6.97 6.68 1oweA1 GLN 12 HE22 0.03 -0.03 -0.08 -0.04 7.69 7.58 1oweA1 PRO 13 HA -0.16 0.21 0.25 -0.51 4.44 4.22 1oweA1 PRO 13 HB2 -0.00 -0.15 -0.32 -0.04 2.28 1.76 1oweA1 PRO 13 HB3 -0.08 0.10 -0.07 -0.04 2.02 1.92 1oweA1 PRO 13 HG2 0.01 -0.01 -0.12 -0.04 2.03 1.88 1oweA1 PRO 13 HG3 -0.03 0.10 -0.05 -0.04 2.03 2.01 1oweA1 PRO 13 HD2 -0.98 0.08 -0.16 -0.04 3.68 2.58 1oweA1 PRO 13 HD3 -0.33 0.25 -0.31 -0.04 3.65 3.21 1oweA1 TRP 14 H -1.08 0.05 -0.46 -0.55 7.97 5.93 1oweA1 TRP 14 HA 0.08 0.34 0.72 -0.75 4.62 5.00 1oweA1 TRP 14 HB2 0.07 -0.13 0.14 -0.04 3.23 3.27 1oweA1 TRP 14 HB3 0.06 0.09 -0.16 -0.04 3.23 3.18 1oweA1 TRP 14 HD1 0.14 -0.01 -0.21 -0.04 7.22 7.11 1oweA1 TRP 14 HE1 0.09 -0.01 -0.09 -0.04 10.20 10.16 1oweA1 TRP 14 HE3 0.05 0.11 -0.22 -0.04 7.59 7.49 1oweA1 TRP 14 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 1oweA1 TRP 14 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 1oweA1 TRP 14 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1oweA1 PHE 15 H -0.20 0.50 -0.10 -0.55 8.34 7.99 1oweA1 PHE 15 HA 0.15 0.15 0.68 -0.75 4.62 4.85 1oweA1 PHE 15 HB2 -0.16 -0.06 0.13 -0.04 3.15 3.02 1oweA1 PHE 15 HB3 -0.10 0.02 0.14 -0.04 3.06 3.08 1oweA1 PHE 15 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.26 1oweA1 PHE 15 HE2 0.25 -0.03 0.00 -0.04 7.38 7.56 1oweA1 PHE 15 HZ 0.29 -0.10 0.07 -0.04 7.32 7.55 1oweA1 ALA 16 H -0.44 0.69 0.41 -0.55 8.40 8.50 1oweA1 ALA 16 HA -0.04 0.28 0.92 -0.75 4.34 4.75 1oweA1 ALA 16 HB3 -0.06 -0.04 -0.13 -0.04 1.41 1.14 1oweA1 ALA 17 H 0.15 0.54 0.30 -0.55 8.40 8.84 1oweA1 ALA 17 HA 0.23 0.15 0.87 -0.75 4.34 4.84 1oweA1 ALA 17 HB3 0.56 -0.01 0.04 -0.04 1.41 1.96 1oweA1 ILE 18 H -0.15 0.59 0.28 -0.55 8.25 8.42 1oweA1 ILE 18 HA 0.21 0.28 1.00 -0.75 4.18 4.91 1oweA1 ILE 18 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 1oweA1 ILE 18 HG12 0.06 -0.03 -0.30 -0.04 1.49 1.18 1oweA1 ILE 18 HG13 0.00 -0.02 -0.46 -0.04 1.21 0.69 1oweA1 ILE 18 HG23 0.26 0.00 -0.10 -0.04 0.93 1.05 1oweA1 ILE 18 HD13 0.10 0.01 -0.32 -0.04 0.88 0.62 1oweA1 TYR 19 H 0.42 0.62 0.40 -0.55 8.29 9.18 1oweA1 TYR 19 HA 0.01 0.07 0.97 -0.75 4.56 4.86 1oweA1 TYR 19 HB2 0.15 -0.03 -0.00 -0.04 3.06 3.13 1oweA1 TYR 19 HB3 0.10 0.02 -0.03 -0.04 2.98 3.02 1oweA1 TYR 19 HD2 0.24 0.03 -0.32 -0.04 7.15 7.06 1oweA1 TYR 19 HE2 0.15 0.01 -0.10 -0.04 6.85 6.86 1oweA1 ARG 20 H 0.13 0.59 0.30 -0.55 8.46 8.93 1oweA1 ARG 20 HA -0.18 0.30 1.08 -0.75 4.34 4.78 1oweA1 ARG 20 HB2 -0.22 -0.01 -0.12 -0.04 1.90 1.51 1oweA1 ARG 20 HB3 -0.23 -0.04 0.04 -0.04 1.80 1.53 1oweA1 ARG 20 HG2 -0.56 0.04 -0.26 -0.04 1.67 0.85 1oweA1 ARG 20 HG3 -0.62 0.09 0.04 -0.04 1.67 1.14 1oweA1 ARG 20 HD2 -0.47 -0.04 -0.02 -0.04 3.22 2.65 1oweA1 ARG 20 HD3 -0.43 0.02 -0.04 -0.04 3.22 2.73 1oweA1 ARG 21 H -0.18 0.73 0.33 -0.55 8.46 8.78 1oweA1 ARG 21 HA 0.02 0.13 0.81 -0.75 4.34 4.54 1oweA1 ARG 21 HB2 -0.02 -0.01 0.00 -0.04 1.90 1.83 1oweA1 ARG 21 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 1oweA1 ARG 21 HG2 -0.14 0.12 0.28 -0.04 1.67 1.89 1oweA1 ARG 21 HG3 -0.08 -0.09 -0.17 -0.04 1.67 1.29 1oweA1 ARG 21 HD2 -0.06 0.21 0.05 -0.04 3.22 3.39 1oweA1 ARG 21 HD3 -0.04 -0.10 -0.07 -0.04 3.22 2.96 1oweA1 HIS 22 H 0.18 0.77 0.25 -0.55 8.41 9.06 1oweA1 HIS 22 HA -0.07 0.16 0.87 -0.75 4.63 4.84 1oweA1 HIS 22 HB2 -0.03 -0.04 0.02 -0.04 3.26 3.16 1oweA1 HIS 22 HB3 -0.03 0.01 0.06 -0.04 3.20 3.19 1oweA1 HIS 22 HD2 -0.04 0.22 -0.09 -0.04 6.97 7.01 1oweA1 HIS 22 HE1 -0.12 -0.00 -0.07 -0.04 7.75 7.52 1oweA1 ARG 23 H 0.05 0.13 0.13 -0.55 8.46 8.22 1oweA1 ARG 23 HA 0.02 0.04 0.57 -0.75 4.34 4.23 1oweA1 ARG 23 HB2 0.04 0.01 0.04 -0.04 1.90 1.96 1oweA1 ARG 23 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 1oweA1 ARG 23 HG2 0.02 0.03 0.08 -0.04 1.67 1.76 1oweA1 ARG 23 HG3 0.04 -0.02 0.17 -0.04 1.67 1.82 1oweA1 ARG 23 HD2 0.03 -0.00 0.03 -0.04 3.22 3.23 1oweA1 ARG 23 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 1oweA1 GLY 25 H 0.02 0.14 0.16 -0.55 8.43 8.20 1oweA1 GLY 25 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1oweA1 GLY 25 HA3 0.01 0.17 0.78 -0.51 4.01 4.45 1oweA1 GLY 27 H 0.03 0.57 -0.21 -0.55 8.43 8.28 1oweA1 GLY 27 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1oweA1 GLY 27 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 1oweA1 SER 28 H 0.02 0.08 -0.26 -0.55 8.46 7.76 1oweA1 SER 28 HA 0.01 0.12 0.60 -0.75 4.49 4.46 1oweA1 SER 28 HB2 -0.05 0.05 0.01 -0.04 3.95 3.92 1oweA1 SER 28 HB3 -0.04 -0.00 0.03 -0.04 3.93 3.87 1oweA1 VAL 29 H 0.04 0.20 0.22 -0.55 8.24 8.14 1oweA1 VAL 29 HA 0.17 0.34 1.02 -0.75 4.13 4.90 1oweA1 VAL 29 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 1oweA1 VAL 29 HG13 0.12 -0.00 -0.22 -0.04 0.97 0.83 1oweA1 VAL 29 HG23 0.03 0.03 -0.19 -0.04 0.95 0.78 1oweA1 THR 30 H 0.22 0.57 0.31 -0.55 8.28 8.83 1oweA1 THR 30 HA 0.18 0.16 0.86 -0.75 4.39 4.84 1oweA1 THR 30 HB 0.07 0.05 0.08 -0.04 4.32 4.48 1oweA1 THR 30 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.95 1oweA1 TYR 31 H 0.18 0.11 0.15 -0.55 8.29 8.17 1oweA1 TYR 31 HA -0.39 0.05 0.58 -0.75 4.56 4.04 1oweA1 TYR 31 HB2 -0.20 -0.02 0.10 -0.04 3.06 2.89 1oweA1 TYR 31 HB3 -0.05 0.01 0.06 -0.04 2.98 2.95 1oweA1 TYR 31 HD2 -0.58 -0.01 -0.20 -0.04 7.15 6.32 1oweA1 TYR 31 HE2 0.06 0.03 -0.11 -0.04 6.85 6.78 1oweA1 VAL 32 H -0.75 0.63 0.47 -0.55 8.24 8.04 1oweA1 VAL 32 HA -0.08 0.12 0.88 -0.75 4.13 4.30 1oweA1 VAL 32 HB -0.14 0.06 0.08 -0.04 2.12 2.08 1oweA1 VAL 32 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 1oweA1 VAL 32 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.75 1oweA1 CYS 34 H -0.55 0.43 0.37 -0.55 8.50 8.20 1oweA1 CYS 34 HA -0.04 0.15 0.78 -0.75 4.58 4.72 1oweA1 CYS 34 HB2 -0.21 -0.08 -0.05 -0.04 2.97 2.59 1oweA1 CYS 34 HB3 -0.10 0.24 0.09 -0.04 2.97 3.16 1oweA1 GLY 36 H 0.13 0.38 0.19 -0.55 8.43 8.59 1oweA1 GLY 36 HA2 -0.00 0.22 1.00 -0.51 4.01 4.71 1oweA1 GLY 36 HA3 0.28 -0.01 0.45 -0.51 4.01 4.22 1oweA1 GLY 37 H -0.38 0.47 0.40 -0.55 8.43 8.38 1oweA1 GLY 37 HA2 0.05 0.41 0.57 -0.51 4.01 4.54 1oweA1 GLY 37 HA3 -0.00 -0.08 0.31 -0.51 4.01 3.73 1oweA1 SER 38 H 0.08 0.51 0.39 -0.55 8.46 8.88 1oweA1 SER 38 HA 0.20 0.36 1.10 -0.75 4.49 5.39 1oweA1 SER 38 HB2 0.11 -0.03 0.09 -0.04 3.95 4.08 1oweA1 SER 38 HB3 0.17 0.01 -0.04 -0.04 3.93 4.02 1oweA1 LEU 39 H 0.21 0.63 0.34 -0.55 8.37 9.00 1oweA1 LEU 39 HA 0.07 0.14 0.67 -0.75 4.35 4.48 1oweA1 LEU 39 HB2 0.09 0.04 0.07 -0.04 1.64 1.79 1oweA1 LEU 39 HB3 0.17 0.07 0.17 -0.04 1.64 2.00 1oweA1 LEU 39 HG 0.07 -0.07 -0.31 -0.04 1.64 1.29 1oweA1 LEU 39 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 1oweA1 LEU 39 HD23 0.07 -0.03 -0.31 -0.04 0.89 0.58 1oweA1 MET 41 H 0.11 0.60 0.47 -0.55 8.47 9.10 1oweA1 MET 41 HA 0.06 0.18 0.77 -0.75 4.52 4.78 1oweA1 MET 41 HB2 0.09 -0.02 -0.01 -0.04 2.15 2.17 1oweA1 MET 41 HB3 0.04 -0.05 0.08 -0.04 2.03 2.06 1oweA1 MET 41 HG2 0.09 0.04 0.02 -0.04 2.63 2.74 1oweA1 MET 41 HG3 0.05 -0.05 -0.03 -0.04 2.56 2.49 1oweA1 MET 41 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.02 1oweA1 SER 43 H 0.12 0.44 0.28 -0.55 8.46 8.75 1oweA1 SER 43 HA 0.08 0.14 0.35 -0.75 4.49 4.31 1oweA1 SER 43 HB2 0.11 0.02 0.19 -0.04 3.95 4.23 1oweA1 SER 43 HB3 0.09 0.20 0.00 -0.04 3.93 4.18 1oweA1 PRO 44 HA -0.00 0.07 0.40 -0.51 4.44 4.39 1oweA1 PRO 44 HB2 0.02 -0.03 0.05 -0.04 2.28 2.27 1oweA1 PRO 44 HB3 0.02 0.33 0.09 -0.04 2.02 2.41 1oweA1 PRO 44 HG2 0.04 0.05 0.08 -0.04 2.03 2.16 1oweA1 PRO 44 HG3 0.04 0.05 0.03 -0.04 2.03 2.12 1oweA1 PRO 44 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 1oweA1 PRO 44 HD3 0.06 0.14 0.16 -0.04 3.65 3.97 1oweA1 CYS 46 H 0.03 0.09 -0.23 -0.55 8.50 7.84 1oweA1 CYS 46 HA -0.24 0.28 1.31 -0.75 4.58 5.17 1oweA1 CYS 46 HB2 -0.53 -0.00 0.27 -0.04 2.97 2.66 1oweA1 CYS 46 HB3 -0.19 0.02 0.14 -0.04 2.97 2.89 1oweA1 TRP 48 H 0.11 0.40 -0.15 -0.55 7.97 7.79 1oweA1 TRP 48 HA -0.08 0.32 1.08 -0.75 4.62 5.19 1oweA1 TRP 48 HB2 -0.03 -0.10 0.03 -0.04 3.23 3.09 1oweA1 TRP 48 HB3 -0.04 0.05 -0.08 -0.04 3.23 3.12 1oweA1 TRP 48 HD1 -0.04 -0.10 -0.14 -0.04 7.22 6.89 1oweA1 TRP 48 HE1 -0.05 -0.01 -0.05 -0.04 10.20 10.05 1oweA1 TRP 48 HE3 -0.07 -0.02 -0.20 -0.04 7.59 7.26 1oweA1 TRP 48 HZ2 -0.06 -0.01 0.00 -0.04 7.44 7.33 1oweA1 TRP 48 HZ3 -0.09 -0.02 -0.18 -0.04 7.13 6.79 1oweA1 TRP 48 HH2 -0.07 0.03 0.00 -0.04 7.19 7.10 1oweA1 VAL 49 H 0.07 0.67 0.27 -0.55 8.24 8.70 1oweA1 VAL 49 HA 0.07 0.26 0.98 -0.75 4.13 4.69 1oweA1 VAL 49 HB -0.04 0.03 0.07 -0.04 2.12 2.14 1oweA1 VAL 49 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.66 1oweA1 VAL 49 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 1oweA1 ILE 50 H 0.09 0.61 0.37 -0.55 8.25 8.77 1oweA1 ILE 50 HA 0.11 0.28 1.18 -0.75 4.18 5.00 1oweA1 ILE 50 HB 0.10 -0.06 0.00 -0.04 1.89 1.90 1oweA1 ILE 50 HG12 0.09 0.03 0.06 -0.04 1.49 1.63 1oweA1 ILE 50 HG13 0.16 0.13 0.08 -0.04 1.21 1.54 1oweA1 ILE 50 HG23 0.08 0.03 0.05 -0.04 0.93 1.05 1oweA1 ILE 50 HD13 0.13 -0.03 -0.06 -0.04 0.88 0.88 1oweA1 SER 51 H 0.10 0.53 0.22 -0.55 8.46 8.75 1oweA1 SER 51 HA 0.08 0.45 0.91 -0.75 4.49 5.17 1oweA1 SER 51 HB2 0.12 0.01 -0.23 -0.04 3.95 3.80 1oweA1 SER 51 HB3 0.27 -0.06 -0.13 -0.04 3.93 3.97 1oweA1 ALA 52 H 0.03 0.27 0.12 -0.55 8.40 8.27 1oweA1 ALA 52 HA -0.03 0.26 0.62 -0.75 4.34 4.44 1oweA1 ALA 52 HB3 -0.21 0.02 0.04 -0.04 1.41 1.22 1oweA1 THR 53 H -0.07 0.11 -0.22 -0.55 8.28 7.55 1oweA1 THR 53 HA 0.09 0.11 0.26 -0.75 4.39 4.09 1oweA1 THR 53 HB -0.25 -0.04 0.20 -0.04 4.32 4.19 1oweA1 THR 53 HG23 -0.46 0.03 -0.08 -0.04 1.22 0.67 1oweA1 HIS 54 H -0.12 0.09 -0.27 -0.55 8.41 7.56 1oweA1 HIS 54 HA -0.30 0.04 0.29 -0.75 4.63 3.91 1oweA1 HIS 54 HB2 0.27 0.05 0.06 -0.04 3.26 3.60 1oweA1 HIS 54 HB3 0.36 -0.04 0.04 -0.04 3.20 3.52 1oweA1 HIS 54 HD2 0.01 0.01 -0.33 -0.04 6.97 6.61 1oweA1 HIS 54 HE1 -0.08 0.12 0.13 -0.04 7.75 7.88 1oweA1 CYS 55 H -0.53 0.35 -0.59 -0.55 8.50 7.18 1oweA1 CYS 55 HA -0.30 0.09 0.33 -0.75 4.58 3.94 1oweA1 CYS 55 HB2 -1.36 0.12 -0.03 -0.04 2.97 1.67 1oweA1 CYS 55 HB3 -0.95 0.02 -0.07 -0.04 2.97 1.92 1oweA1 PHE 56 H -0.27 0.36 -0.31 -0.55 8.34 7.57 1oweA1 PHE 56 HA 0.10 0.25 0.81 -0.75 4.62 5.03 1oweA1 PHE 56 HB2 -0.11 -0.01 -0.15 -0.04 3.15 2.84 1oweA1 PHE 56 HB3 -0.14 0.05 -0.10 -0.04 3.06 2.83 1oweA1 PHE 56 HD2 -0.58 0.02 -0.17 -0.04 7.28 6.51 1oweA1 PHE 56 HE2 -0.27 -0.05 -0.21 -0.04 7.38 6.80 1oweA1 PHE 56 HZ -0.16 0.03 -0.19 -0.04 7.32 6.96 1oweA1 ILE 57 H -0.03 0.25 -0.00 -0.55 8.25 7.91 1oweA1 ILE 57 HA 0.04 0.04 0.09 -0.75 4.18 3.60 1oweA1 ILE 57 HB -0.21 0.02 -0.02 -0.04 1.89 1.64 1oweA1 ILE 57 HG12 0.14 -0.01 -0.09 -0.04 1.49 1.49 1oweA1 ILE 57 HG13 0.06 0.02 -0.09 -0.04 1.21 1.16 1oweA1 ILE 57 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1oweA1 ILE 57 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.88 1oweA1 ASP 58 H 0.05 0.10 -0.35 -0.55 8.40 7.65 1oweA1 ASP 58 HA -0.10 0.14 0.64 -0.75 4.63 4.55 1oweA1 ASP 58 HB2 -0.03 0.04 -0.05 -0.04 2.71 2.63 1oweA1 ASP 58 HB3 -0.34 -0.01 0.07 -0.04 2.70 2.38 1oweA1 TYR 59 H 0.18 0.40 -0.46 -0.55 8.29 7.86 1oweA1 TYR 59 HA 0.07 0.10 0.71 -0.75 4.56 4.69 1oweA1 TYR 59 HB2 0.18 0.03 0.08 -0.04 3.06 3.31 1oweA1 TYR 59 HB3 0.04 -0.04 0.11 -0.04 2.98 3.06 1oweA1 TYR 59 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.00 1oweA1 TYR 59 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 1oweA1 PRO 60 HA 0.18 0.13 0.20 -0.51 4.44 4.43 1oweA1 PRO 60 HB2 0.07 -0.04 0.12 -0.04 2.28 2.39 1oweA1 PRO 60 HB3 0.08 0.07 0.01 -0.04 2.02 2.14 1oweA1 PRO 60 HG2 0.06 -0.04 -0.11 -0.04 2.03 1.90 1oweA1 PRO 60 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 1oweA1 PRO 60 HD2 0.04 0.08 -0.06 -0.04 3.68 3.69 1oweA1 PRO 60 HD3 0.02 0.21 -0.40 -0.04 3.65 3.44 1oweA1 LYS 61 H 0.21 0.21 -0.53 -0.55 8.42 7.76 1oweA1 LYS 61 HA 0.09 0.13 0.66 -0.75 4.32 4.45 1oweA1 LYS 61 HB2 0.08 0.03 0.09 -0.04 1.87 2.03 1oweA1 LYS 61 HB3 0.06 -0.11 -0.01 -0.04 1.79 1.68 1oweA1 LYS 61 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1oweA1 LYS 61 HG3 0.08 0.01 -0.10 -0.04 1.46 1.40 1oweA1 LYS 61 HD2 0.04 0.01 -0.02 -0.04 1.69 1.69 1oweA1 LYS 61 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 1oweA1 LYS 61 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1oweA1 LYS 61 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1oweA1 LYS 62 H 0.07 0.19 0.18 -0.55 8.42 8.30 1oweA1 LYS 62 HA 0.17 0.09 0.17 -0.75 4.32 4.00 1oweA1 LYS 62 HB2 0.01 0.11 0.04 -0.04 1.87 1.99 1oweA1 LYS 62 HB3 0.01 -0.05 0.10 -0.04 1.79 1.80 1oweA1 LYS 62 HG2 0.03 -0.10 0.14 -0.04 1.46 1.48 1oweA1 LYS 62 HG3 0.02 0.05 -0.03 -0.04 1.46 1.46 1oweA1 LYS 62 HD2 -0.02 -0.04 -0.32 -0.04 1.69 1.26 1oweA1 LYS 62 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.58 1oweA1 LYS 62 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1oweA1 LYS 62 HE3 -0.02 0.31 0.08 -0.04 2.99 3.31 1oweA1 GLU 63 H 0.05 0.01 -0.30 -0.55 8.60 7.82 1oweA1 GLU 63 HA 0.03 0.10 0.12 -0.75 4.29 3.78 1oweA1 GLU 63 HB2 0.02 -0.04 0.07 -0.04 2.09 2.09 1oweA1 GLU 63 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 1oweA1 GLU 63 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 1oweA1 GLU 63 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1oweA1 ASP 65 H 0.02 0.38 -0.46 -0.55 8.40 7.79 1oweA1 ASP 65 HA -0.12 0.06 0.22 -0.75 4.63 4.03 1oweA1 ASP 65 HB2 -0.47 0.16 0.05 -0.04 2.71 2.42 1oweA1 ASP 65 HB3 -0.44 -0.02 0.13 -0.04 2.70 2.32 1oweA1 TYR 67 H 0.12 0.36 -0.08 -0.55 8.29 8.14 1oweA1 TYR 67 HA 0.05 0.26 0.99 -0.75 4.56 5.10 1oweA1 TYR 67 HB2 -0.01 0.03 0.11 -0.04 3.06 3.15 1oweA1 TYR 67 HB3 0.04 -0.01 -0.04 -0.04 2.98 2.92 1oweA1 TYR 67 HD2 0.08 0.08 -0.04 -0.04 7.15 7.23 1oweA1 TYR 67 HE2 0.14 0.07 -0.07 -0.04 6.85 6.95 1oweA1 ILE 68 H 0.19 0.66 0.32 -0.55 8.25 8.87 1oweA1 ILE 68 HA 0.02 0.28 0.91 -0.75 4.18 4.63 1oweA1 ILE 68 HB 0.16 -0.10 0.06 -0.04 1.89 1.96 1oweA1 ILE 68 HG12 -0.03 0.04 -0.10 -0.04 1.49 1.36 1oweA1 ILE 68 HG13 0.02 0.01 -0.38 -0.04 1.21 0.82 1oweA1 ILE 68 HG23 -0.23 -0.01 -0.15 -0.04 0.93 0.51 1oweA1 ILE 68 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.68 1oweA1 VAL 69 H 0.02 0.65 0.23 -0.55 8.24 8.59 1oweA1 VAL 69 HA 0.19 0.30 1.08 -0.75 4.13 4.95 1oweA1 VAL 69 HB 0.09 -0.05 -0.07 -0.04 2.12 2.05 1oweA1 VAL 69 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.68 1oweA1 VAL 69 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.63 1oweA1 TYR 70 H 0.41 0.67 0.32 -0.55 8.29 9.14 1oweA1 TYR 70 HA 0.22 0.33 1.31 -0.75 4.56 5.66 1oweA1 TYR 70 HB2 0.26 -0.04 0.16 -0.04 3.06 3.41 1oweA1 TYR 70 HB3 0.16 0.02 0.04 -0.04 2.98 3.16 1oweA1 TYR 70 HD2 0.16 0.07 -0.13 -0.04 7.15 7.21 1oweA1 TYR 70 HE2 -0.24 -0.02 -0.13 -0.04 6.85 6.42 1oweA1 LEU 71 H 0.35 0.56 0.32 -0.55 8.37 9.05 1oweA1 LEU 71 HA 0.19 0.28 0.69 -0.75 4.35 4.76 1oweA1 LEU 71 HB2 0.34 -0.05 0.08 -0.04 1.64 1.97 1oweA1 LEU 71 HB3 0.17 0.06 0.09 -0.04 1.64 1.91 1oweA1 LEU 71 HG 0.14 -0.05 -0.35 -0.04 1.64 1.34 1oweA1 LEU 71 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.70 1oweA1 LEU 71 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 1oweA1 GLY 72 H 0.14 0.36 0.15 -0.55 8.43 8.53 1oweA1 GLY 72 HA2 0.08 0.21 0.28 -0.51 4.01 4.07 1oweA1 GLY 72 HA3 0.11 0.06 0.23 -0.51 4.01 3.90 1oweA1 ARG 73 H 0.21 0.14 -0.39 -0.55 8.46 7.87 1oweA1 ARG 73 HA 0.09 0.09 0.92 -0.75 4.34 4.69 1oweA1 ARG 73 HB2 0.05 0.03 -0.03 -0.04 1.90 1.90 1oweA1 ARG 73 HB3 0.24 0.02 -0.03 -0.04 1.80 1.99 1oweA1 ARG 73 HG2 0.21 -0.02 -0.32 -0.04 1.67 1.51 1oweA1 ARG 73 HG3 0.02 -0.14 0.08 -0.04 1.67 1.59 1oweA1 ARG 73 HD2 -0.21 -0.05 -0.05 -0.04 3.22 2.88 1oweA1 ARG 73 HD3 -0.13 0.16 -0.03 -0.04 3.22 3.18 1oweA1 SER 74 H 0.10 0.07 0.21 -0.55 8.46 8.30 1oweA1 SER 74 HA 0.12 0.20 0.72 -0.75 4.49 4.78 1oweA1 SER 74 HB2 0.05 0.03 0.12 -0.04 3.95 4.11 1oweA1 SER 74 HB3 0.04 0.06 0.19 -0.04 3.93 4.18 1oweA1 ARG 76 H 0.13 0.12 0.13 -0.55 8.46 8.28 1oweA1 ARG 76 HA 0.29 0.36 1.01 -0.75 4.34 5.25 1oweA1 ARG 76 HB2 0.02 -0.06 0.01 -0.04 1.90 1.82 1oweA1 ARG 76 HB3 0.01 -0.06 -0.03 -0.04 1.80 1.67 1oweA1 ARG 76 HG2 0.03 0.06 -0.08 -0.04 1.67 1.64 1oweA1 ARG 76 HG3 0.07 0.02 -0.45 -0.04 1.67 1.26 1oweA1 ARG 76 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 1oweA1 ARG 76 HD3 0.00 -0.06 -0.11 -0.04 3.22 3.01 1oweA1 LEU 78 H -0.07 0.61 0.27 -0.55 8.37 8.63 1oweA1 LEU 78 HA -0.57 0.05 0.25 -0.75 4.35 3.34 1oweA1 LEU 78 HB2 -0.33 0.20 0.14 -0.04 1.64 1.61 1oweA1 LEU 78 HB3 -0.13 -0.08 0.13 -0.04 1.64 1.52 1oweA1 LEU 78 HG -0.13 -0.06 -0.02 -0.04 1.64 1.38 1oweA1 LEU 78 HD13 -0.98 0.01 -0.03 -0.04 0.93 -0.12 1oweA1 LEU 78 HD23 -0.04 0.06 -0.11 -0.04 0.89 0.75 1oweA1 ASN 79 H -0.07 0.04 -0.22 -0.55 8.53 7.72 1oweA1 ASN 79 HA -0.08 0.25 0.79 -0.75 4.76 4.96 1oweA1 ASN 79 HB2 -0.04 -0.04 0.06 -0.04 2.88 2.82 1oweA1 ASN 79 HB3 -0.04 -0.00 0.16 -0.04 2.79 2.87 1oweA1 ASN 79 HD21 -0.02 0.05 -0.07 -0.04 7.03 6.94 1oweA1 ASN 79 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 1oweA1 SER 80 H -0.09 0.39 -0.21 -0.55 8.46 8.01 1oweA1 SER 80 HA -0.06 0.11 0.00 -0.75 4.49 3.78 1oweA1 SER 80 HB2 -0.03 -0.03 0.15 -0.04 3.95 4.00 1oweA1 SER 80 HB3 -0.04 0.21 -0.10 -0.04 3.93 3.96 1oweA1 ASN 81 H -0.04 0.17 0.05 -0.55 8.53 8.16 1oweA1 ASN 81 HA -0.07 0.13 0.56 -0.75 4.76 4.62 1oweA1 ASN 81 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.95 1oweA1 ASN 81 HB3 -0.01 0.06 -0.02 -0.04 2.79 2.79 1oweA1 ASN 81 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.96 1oweA1 ASN 81 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.68 1oweA1 THR 82 H -0.02 0.22 0.22 -0.55 8.28 8.14 1oweA1 THR 82 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 1oweA1 THR 82 HB 0.04 0.21 0.27 -0.04 4.32 4.79 1oweA1 THR 82 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 1oweA1 GLN 83 H 0.01 0.07 0.22 -0.55 8.47 8.22 1oweA1 GLN 83 HA 0.01 0.04 0.69 -0.75 4.36 4.35 1oweA1 GLN 83 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1oweA1 GLN 83 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 1oweA1 GLN 83 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 1oweA1 GLN 83 HG3 0.00 -0.03 0.18 -0.04 2.39 2.50 1oweA1 GLN 83 HE21 0.01 -0.01 0.05 -0.04 6.97 6.97 1oweA1 GLN 83 HE22 0.01 -0.02 0.09 -0.04 7.69 7.73 1oweA1 GLY 84 H 0.02 0.13 0.21 -0.55 8.43 8.24 1oweA1 GLY 84 HA2 0.03 -0.00 0.32 -0.51 4.01 3.84 1oweA1 GLY 84 HA3 0.03 0.06 0.58 -0.51 4.01 4.18 1oweA1 GLU 85 H 0.04 0.37 -0.12 -0.55 8.60 8.35 1oweA1 GLU 85 HA 0.10 0.12 0.29 -0.75 4.29 4.05 1oweA1 GLU 85 HB2 0.18 0.07 -0.03 -0.04 2.09 2.27 1oweA1 GLU 85 HB3 0.08 0.05 -0.14 -0.04 1.99 1.94 1oweA1 GLU 85 HG2 0.05 0.14 0.01 -0.04 2.34 2.50 1oweA1 GLU 85 HG3 0.12 -0.06 -0.40 -0.04 2.34 1.97 1oweA1 MET 86 H 0.16 0.59 0.29 -0.55 8.47 8.97 1oweA1 MET 86 HA -0.08 0.12 0.87 -0.75 4.52 4.68 1oweA1 MET 86 HB2 0.19 -0.05 0.06 -0.04 2.15 2.31 1oweA1 MET 86 HB3 -0.43 0.01 -0.02 -0.04 2.03 1.56 1oweA1 MET 86 HG2 0.07 0.09 -0.19 -0.04 2.63 2.56 1oweA1 MET 86 HG3 0.05 -0.07 -0.02 -0.04 2.56 2.47 1oweA1 MET 86 HE3 -0.08 -0.02 0.02 -0.04 2.10 1.98 1oweA1 LYS 87 H -0.33 0.15 0.18 -0.55 8.42 7.86 1oweA1 LYS 87 HA -0.49 0.27 0.99 -0.75 4.32 4.33 1oweA1 LYS 87 HB2 -0.18 -0.02 -0.04 -0.04 1.87 1.59 1oweA1 LYS 87 HB3 -0.25 -0.07 0.07 -0.04 1.79 1.50 1oweA1 LYS 87 HG2 -0.36 0.07 -0.20 -0.04 1.46 0.92 1oweA1 LYS 87 HG3 -0.94 0.02 -0.05 -0.04 1.46 0.45 1oweA1 LYS 87 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.50 1oweA1 LYS 87 HD3 -0.14 -0.05 -0.07 -0.04 1.68 1.38 1oweA1 LYS 87 HE2 -0.13 0.04 -0.09 -0.04 2.99 2.76 1oweA1 LYS 87 HE3 -0.12 0.02 -0.08 -0.04 2.99 2.76 1oweA1 PHE 88 H -0.15 0.52 0.35 -0.55 8.34 8.50 1oweA1 PHE 88 HA -0.10 0.14 0.99 -0.75 4.62 4.89 1oweA1 PHE 88 HB2 -0.08 -0.01 -0.09 -0.04 3.15 2.93 1oweA1 PHE 88 HB3 -0.08 0.07 -0.05 -0.04 3.06 2.96 1oweA1 PHE 88 HD2 -0.06 0.04 -0.40 -0.04 7.28 6.82 1oweA1 PHE 88 HE2 -0.01 0.04 -0.33 -0.04 7.38 7.04 1oweA1 PHE 88 HZ -0.00 -0.09 -0.15 -0.04 7.32 7.04 1oweA1 GLU 89 H 0.07 0.55 0.31 -0.55 8.60 8.98 1oweA1 GLU 89 HA 0.03 0.30 0.82 -0.75 4.29 4.69 1oweA1 GLU 89 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1oweA1 GLU 89 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1oweA1 GLU 89 HG2 -0.01 0.15 0.06 -0.04 2.34 2.49 1oweA1 GLU 89 HG3 -0.03 -0.11 -0.10 -0.04 2.34 2.06 1oweA1 VAL 90 H 0.02 0.31 0.08 -0.55 8.24 8.09 1oweA1 VAL 90 HA -0.09 0.22 0.82 -0.75 4.13 4.33 1oweA1 VAL 90 HB 0.01 0.13 0.14 -0.04 2.12 2.36 1oweA1 VAL 90 HG13 -0.14 -0.03 -0.28 -0.04 0.97 0.48 1oweA1 VAL 90 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.66 1oweA1 GLU 91 H -0.14 0.50 0.16 -0.55 8.60 8.57 1oweA1 GLU 91 HA -0.06 0.03 0.35 -0.75 4.29 3.86 1oweA1 GLU 91 HB2 -0.12 -0.00 -0.13 -0.04 2.09 1.79 1oweA1 GLU 91 HB3 -0.22 -0.00 -0.11 -0.04 1.99 1.62 1oweA1 GLU 91 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.07 1oweA1 GLU 91 HG3 -0.07 -0.02 -0.01 -0.04 2.34 2.20 1oweA1 ASN 92 H -0.17 0.32 -0.02 -0.55 8.53 8.11 1oweA1 ASN 92 HA -0.04 0.16 0.67 -0.75 4.76 4.80 1oweA1 ASN 92 HB2 -0.07 0.05 -0.18 -0.04 2.88 2.64 1oweA1 ASN 92 HB3 -0.10 -0.09 0.10 -0.04 2.79 2.67 1oweA1 ASN 92 HD21 0.11 0.01 -0.02 -0.04 7.03 7.09 1oweA1 ASN 92 HD22 0.14 -0.01 -0.02 -0.04 7.74 7.81 1oweA1 LEU 93 H -0.03 0.19 0.07 -0.55 8.37 8.05 1oweA1 LEU 93 HA -0.12 0.22 0.94 -0.75 4.35 4.64 1oweA1 LEU 93 HB2 -0.15 -0.00 0.02 -0.04 1.64 1.47 1oweA1 LEU 93 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.67 1oweA1 LEU 93 HG -0.14 -0.04 -0.35 -0.04 1.64 1.07 1oweA1 LEU 93 HD13 -0.72 0.02 -0.14 -0.04 0.93 0.04 1oweA1 LEU 93 HD23 -0.08 0.03 -0.21 -0.04 0.89 0.59 1oweA1 ILE 94 H 0.03 0.82 0.21 -0.55 8.25 8.76 1oweA1 ILE 94 HA 0.05 0.15 0.89 -0.75 4.18 4.51 1oweA1 ILE 94 HB 0.05 -0.05 0.15 -0.04 1.89 2.00 1oweA1 ILE 94 HG12 0.08 0.02 -0.07 -0.04 1.49 1.48 1oweA1 ILE 94 HG13 0.13 -0.11 -0.33 -0.04 1.21 0.86 1oweA1 ILE 94 HG23 -0.16 -0.00 -0.12 -0.04 0.93 0.61 1oweA1 ILE 94 HD13 0.17 -0.00 -0.01 -0.04 0.88 0.99 1oweA1 LEU 95 H 0.08 0.21 0.16 -0.55 8.37 8.28 1oweA1 LEU 95 HA 0.12 0.12 0.90 -0.75 4.35 4.74 1oweA1 LEU 95 HB2 0.08 0.03 0.08 -0.04 1.64 1.79 1oweA1 LEU 95 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 1oweA1 LEU 95 HG 0.03 0.05 -0.19 -0.04 1.64 1.48 1oweA1 LEU 95 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 1oweA1 LEU 95 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 1oweA1 HIS 96 H 0.11 0.27 0.27 -0.55 8.41 8.52 1oweA1 HIS 96 HA 0.20 0.06 0.73 -0.75 4.63 4.88 1oweA1 HIS 96 HB2 -0.59 0.16 0.23 -0.04 3.26 3.03 1oweA1 HIS 96 HB3 -0.12 0.04 0.25 -0.04 3.20 3.33 1oweA1 HIS 96 HD2 -1.98 0.03 -0.04 -0.04 6.97 4.93 1oweA1 HIS 96 HE1 0.05 0.04 -0.03 -0.04 7.75 7.77 1oweA1 LYS 97 H 0.05 0.15 0.21 -0.55 8.42 8.27 1oweA1 LYS 97 HA 0.15 0.11 0.13 -0.75 4.32 3.94 1oweA1 LYS 97 HB2 0.11 0.02 0.12 -0.04 1.87 2.08 1oweA1 LYS 97 HB3 0.12 0.04 0.16 -0.04 1.79 2.07 1oweA1 LYS 97 HG2 0.11 -0.07 0.08 -0.04 1.46 1.53 1oweA1 LYS 97 HG3 0.15 0.03 -0.19 -0.04 1.46 1.42 1oweA1 LYS 97 HD2 0.10 -0.00 -0.02 -0.04 1.69 1.73 1oweA1 LYS 97 HD3 0.11 0.03 0.03 -0.04 1.68 1.80 1oweA1 LYS 97 HE2 0.15 -0.03 -0.01 -0.04 2.99 3.06 1oweA1 LYS 97 HE3 0.11 0.01 -0.00 -0.04 2.99 3.07 1oweA1 ASP 98 H 0.69 -0.01 -0.29 -0.55 8.40 8.25 1oweA1 ASP 98 HA 0.10 0.20 0.76 -0.75 4.63 4.93 1oweA1 ASP 98 HB2 0.15 -0.06 -0.01 -0.04 2.71 2.75 1oweA1 ASP 98 HB3 0.05 -0.01 0.09 -0.04 2.70 2.80 1oweA1 TYR 99 H 0.25 0.50 -0.17 -0.55 8.29 8.32 1oweA1 TYR 99 HA -0.05 0.18 0.60 -0.75 4.56 4.53 1oweA1 TYR 99 HB2 -0.01 -0.00 0.24 -0.04 3.06 3.26 1oweA1 TYR 99 HB3 0.04 0.06 0.10 -0.04 2.98 3.13 1oweA1 TYR 99 HD2 0.01 0.04 -0.18 -0.04 7.15 6.98 1oweA1 TYR 99 HE2 0.07 -0.03 -0.12 -0.04 6.85 6.73 1oweA1 SER 100 H -0.65 0.38 0.31 -0.55 8.46 7.95 1oweA1 SER 100 HA -0.57 0.07 0.37 -0.75 4.49 3.60 1oweA1 SER 100 HB2 -0.18 -0.02 0.06 -0.04 3.95 3.77 1oweA1 SER 100 HB3 -0.17 0.24 -0.48 -0.04 3.93 3.49 1oweA1 ALA 101 H -0.31 0.25 0.11 -0.55 8.40 7.91 1oweA1 ALA 101 HA -0.57 0.17 1.11 -0.75 4.34 4.29 1oweA1 ALA 101 HB3 -0.42 0.02 0.01 -0.04 1.41 0.98 1oweA1 ASP 102 H -0.33 0.59 0.17 -0.55 8.40 8.28 1oweA1 ASP 102 HA -0.13 0.13 0.61 -0.75 4.63 4.48 1oweA1 ASP 102 HB2 -0.20 0.09 0.13 -0.04 2.71 2.69 1oweA1 ASP 102 HB3 -0.14 -0.18 0.19 -0.04 2.70 2.53 1oweA1 THR 103 H -0.13 0.10 0.11 -0.55 8.28 7.80 1oweA1 THR 103 HA -0.11 0.10 0.32 -0.75 4.39 3.95 1oweA1 THR 103 HB -0.10 -0.04 0.03 -0.04 4.32 4.17 1oweA1 THR 103 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 1oweA1 LEU 104 H -0.29 -0.12 -0.15 -0.55 8.37 7.27 1oweA1 LEU 104 HA -0.24 0.29 0.94 -0.75 4.35 4.59 1oweA1 LEU 104 HB2 -0.40 -0.09 0.04 -0.04 1.64 1.15 1oweA1 LEU 104 HB3 -0.55 -0.00 -0.19 -0.04 1.64 0.86 1oweA1 LEU 104 HG -0.07 -0.06 -0.18 -0.04 1.64 1.29 1oweA1 LEU 104 HD13 0.16 0.01 -0.07 -0.04 0.93 0.99 1oweA1 LEU 104 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 1oweA1 ALA 105 H -0.74 -0.05 0.02 -0.55 8.40 7.08 1oweA1 ALA 105 HA -3.07 0.06 0.39 -0.75 4.34 0.96 1oweA1 ALA 105 HB3 -0.59 0.01 0.03 -0.04 1.41 0.82 1oweA1 HIS 106 H -0.88 0.13 0.15 -0.55 8.41 7.27 1oweA1 HIS 106 HA -0.45 0.25 1.00 -0.75 4.63 4.68 1oweA1 HIS 106 HB2 0.04 -0.07 0.07 -0.04 3.26 3.26 1oweA1 HIS 106 HB3 0.10 -0.03 0.02 -0.04 3.20 3.25 1oweA1 HIS 106 HD2 -0.60 0.07 -0.55 -0.04 6.97 5.85 1oweA1 HIS 106 HE1 -0.30 -0.01 -0.02 -0.04 7.75 7.39 1oweA1 HIS 107 H -0.29 0.80 0.33 -0.55 8.41 8.71 1oweA1 HIS 107 HA 0.01 0.11 0.93 -0.75 4.63 4.93 1oweA1 HIS 107 HB2 -0.20 0.04 0.04 -0.04 3.26 3.11 1oweA1 HIS 107 HB3 -0.08 -0.02 -0.02 -0.04 3.20 3.03 1oweA1 HIS 107 HD2 -0.25 0.02 -0.38 -0.04 6.97 6.31 1oweA1 HIS 107 HE1 -0.06 0.07 -0.10 -0.04 7.75 7.62 1oweA1 ASN 108 H 0.10 0.14 0.11 -0.55 8.53 8.33 1oweA1 ASN 108 HA -0.19 0.03 0.30 -0.75 4.76 4.15 1oweA1 ASN 108 HB2 -0.19 0.19 -0.26 -0.04 2.88 2.58 1oweA1 ASN 108 HB3 -1.03 -0.05 0.08 -0.04 2.79 1.75 1oweA1 ASN 108 HD21 -0.04 -0.03 -0.09 -0.04 7.03 6.83 1oweA1 ASN 108 HD22 -0.07 0.55 -0.28 -0.04 7.74 7.89 1oweA1 ASP 109 H -0.01 0.11 -0.24 -0.55 8.40 7.71 1oweA1 ASP 109 HA 0.22 0.11 0.59 -0.75 4.63 4.79 1oweA1 ASP 109 HB2 0.25 0.04 -0.15 -0.04 2.71 2.81 1oweA1 ASP 109 HB3 0.12 0.02 0.16 -0.04 2.70 2.96 1oweA1 ILE 110 H -0.16 0.48 0.22 -0.55 8.25 8.24 1oweA1 ILE 110 HA -0.11 0.38 0.97 -0.75 4.18 4.67 1oweA1 ILE 110 HB -0.61 -0.06 -0.49 -0.04 1.89 0.70 1oweA1 ILE 110 HG12 -0.05 0.04 -0.13 -0.04 1.49 1.31 1oweA1 ILE 110 HG13 -0.11 0.12 0.03 -0.04 1.21 1.22 1oweA1 ILE 110 HG23 -1.13 0.00 -0.17 -0.04 0.93 -0.41 1oweA1 ILE 110 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.48 1oweA1 ALA 111 H 0.05 0.60 0.23 -0.55 8.40 8.73 1oweA1 ALA 111 HA 0.24 0.23 0.84 -0.75 4.34 4.90 1oweA1 ALA 111 HB3 0.08 -0.01 -0.33 -0.04 1.41 1.11 1oweA1 LEU 112 H 0.18 0.66 0.29 -0.55 8.37 8.96 1oweA1 LEU 112 HA 0.17 0.28 1.06 -0.75 4.35 5.10 1oweA1 LEU 112 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 1oweA1 LEU 112 HB3 0.35 0.03 -0.06 -0.04 1.64 1.91 1oweA1 LEU 112 HG 0.18 -0.10 -0.30 -0.04 1.64 1.38 1oweA1 LEU 112 HD13 -0.70 0.02 -0.16 -0.04 0.93 0.05 1oweA1 LEU 112 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 1oweA1 LEU 113 H 0.13 0.72 0.30 -0.55 8.37 8.98 1oweA1 LEU 113 HA -0.10 0.23 0.96 -0.75 4.35 4.68 1oweA1 LEU 113 HB2 -0.09 -0.02 0.09 -0.04 1.64 1.57 1oweA1 LEU 113 HB3 -0.17 0.02 -0.13 -0.04 1.64 1.32 1oweA1 LEU 113 HG -0.48 0.02 -0.12 -0.04 1.64 1.03 1oweA1 LEU 113 HD13 -0.40 -0.04 -0.46 -0.04 0.93 -0.01 1oweA1 LEU 113 HD23 -0.39 0.00 -0.19 -0.04 0.89 0.28 1oweA1 LYS 114 H -0.26 0.63 0.28 -0.55 8.42 8.52 1oweA1 LYS 114 HA -0.99 0.35 0.94 -0.75 4.32 3.86 1oweA1 LYS 114 HB2 -1.42 0.02 0.14 -0.04 1.87 0.57 1oweA1 LYS 114 HB3 -0.53 -0.19 0.16 -0.04 1.79 1.19 1oweA1 LYS 114 HG2 -0.66 0.05 -0.02 -0.04 1.46 0.79 1oweA1 LYS 114 HG3 -1.78 0.08 0.11 -0.04 1.46 -0.17 1oweA1 LYS 114 HD2 -0.66 0.01 -0.01 -0.04 1.69 0.99 1oweA1 LYS 114 HD3 -0.37 -0.03 -0.07 -0.04 1.68 1.17 1oweA1 LYS 114 HE2 -0.37 -0.03 -0.01 -0.04 2.99 2.53 1oweA1 LYS 114 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.83 1oweA1 ILE 115 H -0.45 0.45 0.27 -0.55 8.25 7.96 1oweA1 ILE 115 HA -0.18 0.23 0.93 -0.75 4.18 4.40 1oweA1 ILE 115 HB -0.53 0.00 -0.09 -0.04 1.89 1.24 1oweA1 ILE 115 HG12 -0.36 -0.00 -0.22 -0.04 1.49 0.87 1oweA1 ILE 115 HG13 -0.45 -0.04 0.10 -0.04 1.21 0.78 1oweA1 ILE 115 HG23 -0.22 0.02 -0.27 -0.04 0.93 0.43 1oweA1 ILE 115 HD13 -0.97 0.02 -0.14 -0.04 0.88 -0.26 1oweA1 ARG 116 H 0.03 0.64 0.29 -0.55 8.46 8.87 1oweA1 ARG 116 HA 0.09 0.33 0.48 -0.75 4.34 4.48 1oweA1 ARG 116 HB2 0.01 -0.05 -0.12 -0.04 1.90 1.69 1oweA1 ARG 116 HB3 -0.05 0.07 -0.11 -0.04 1.80 1.67 1oweA1 ARG 116 HG2 -0.06 -0.09 -0.22 -0.04 1.67 1.26 1oweA1 ARG 116 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.49 1oweA1 ARG 116 HD2 -0.02 0.03 -0.11 -0.04 3.22 3.07 1oweA1 ARG 116 HD3 -0.05 0.02 -0.11 -0.04 3.22 3.04 1oweA1 SER 117 H 0.13 0.47 0.23 -0.55 8.46 8.75 1oweA1 SER 117 HA -0.13 0.24 0.53 -0.75 4.49 4.38 1oweA1 SER 117 HB2 -0.16 -0.06 0.24 -0.04 3.95 3.93 1oweA1 SER 117 HB3 -0.19 0.16 0.11 -0.04 3.93 3.96 1oweA1 LYS 118 H -0.09 0.19 0.20 -0.55 8.42 8.16 1oweA1 LYS 118 HA -0.03 0.17 0.36 -0.75 4.32 4.06 1oweA1 LYS 118 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.83 1oweA1 LYS 118 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 1oweA1 LYS 118 HG2 -0.08 -0.02 0.09 -0.04 1.46 1.41 1oweA1 LYS 118 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 1oweA1 LYS 118 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 1oweA1 LYS 118 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.63 1oweA1 LYS 118 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.92 1oweA1 LYS 118 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1oweA1 GLU 119 H -0.04 -0.01 -0.31 -0.55 8.60 7.70 1oweA1 GLU 119 HA -0.02 0.18 0.70 -0.75 4.29 4.40 1oweA1 GLU 119 HB2 -0.02 -0.07 -0.04 -0.04 2.09 1.91 1oweA1 GLU 119 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1oweA1 GLU 119 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 1oweA1 GLU 119 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1oweA1 GLY 120 H -0.01 0.36 -0.36 -0.55 8.43 7.87 1oweA1 GLY 120 HA2 -0.01 0.08 0.16 -0.51 4.01 3.73 1oweA1 GLY 120 HA3 -0.01 0.15 0.40 -0.51 4.01 4.04 1oweA1 ARG 121 H 0.02 -0.10 -0.01 -0.55 8.46 7.81 1oweA1 ARG 121 HA 0.02 0.17 0.66 -0.75 4.34 4.44 1oweA1 ARG 121 HB2 0.04 -0.10 0.04 -0.04 1.90 1.83 1oweA1 ARG 121 HB3 0.05 0.14 0.04 -0.04 1.80 1.99 1oweA1 ARG 121 HG2 0.01 0.05 -0.11 -0.04 1.67 1.58 1oweA1 ARG 121 HG3 0.01 0.01 -0.32 -0.04 1.67 1.32 1oweA1 ARG 121 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1oweA1 ARG 121 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1oweA1 CYS 122 H 0.03 0.08 0.13 -0.55 8.50 8.19 1oweA1 CYS 122 HA -0.02 0.21 0.66 -0.75 4.58 4.68 1oweA1 CYS 122 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.93 1oweA1 CYS 122 HB3 -0.08 0.07 -0.28 -0.04 2.97 2.65 1oweA1 ALA 123 H -0.12 0.58 0.18 -0.55 8.40 8.49 1oweA1 ALA 123 HA 0.38 0.01 0.44 -0.75 4.34 4.42 1oweA1 ALA 123 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.33 1oweA1 GLN 124 H 0.17 0.13 0.08 -0.55 8.47 8.30 1oweA1 GLN 124 HA 0.06 0.17 0.75 -0.75 4.36 4.59 1oweA1 GLN 124 HB2 0.06 -0.00 0.04 -0.04 2.15 2.21 1oweA1 GLN 124 HB3 0.07 -0.04 0.14 -0.04 2.02 2.16 1oweA1 GLN 124 HG2 0.04 -0.07 0.00 -0.04 2.40 2.33 1oweA1 GLN 124 HG3 0.05 0.15 -0.15 -0.04 2.39 2.40 1oweA1 GLN 124 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 1oweA1 GLN 124 HE22 0.04 0.29 -0.08 -0.04 7.69 7.90 1oweA1 PRO 125 HA 0.07 0.21 0.40 -0.51 4.44 4.62 1oweA1 PRO 125 HB2 0.05 -0.04 0.06 -0.04 2.28 2.31 1oweA1 PRO 125 HB3 0.06 0.04 0.13 -0.04 2.02 2.22 1oweA1 PRO 125 HG2 0.05 -0.00 0.04 -0.04 2.03 2.08 1oweA1 PRO 125 HG3 0.06 0.00 -0.05 -0.04 2.03 2.01 1oweA1 PRO 125 HD2 0.05 0.06 0.16 -0.04 3.68 3.90 1oweA1 PRO 125 HD3 0.05 0.29 0.03 -0.04 3.65 3.97 1oweA1 SER 126 H 0.06 0.66 0.39 -0.55 8.46 9.02 1oweA1 SER 126 HA 0.04 0.12 0.54 -0.75 4.49 4.43 1oweA1 SER 126 HB2 0.04 -0.12 0.21 -0.04 3.95 4.04 1oweA1 SER 126 HB3 0.05 0.22 -0.05 -0.04 3.93 4.10 1oweA1 ARG 127 H 0.03 0.15 0.17 -0.55 8.46 8.25 1oweA1 ARG 127 HA 0.03 0.10 0.29 -0.75 4.34 4.01 1oweA1 ARG 127 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 1oweA1 ARG 127 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 1oweA1 ARG 127 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 1oweA1 ARG 127 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1oweA1 ARG 127 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1oweA1 ARG 127 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1oweA1 THR 128 H 0.03 -0.00 -0.22 -0.55 8.28 7.55 1oweA1 THR 128 HA -0.01 0.25 0.77 -0.75 4.39 4.65 1oweA1 THR 128 HB 0.02 -0.02 0.01 -0.04 4.32 4.29 1oweA1 THR 128 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1oweA1 ILE 129 H 0.05 0.11 -0.25 -0.55 8.25 7.61 1oweA1 ILE 129 HA 0.07 0.35 0.87 -0.75 4.18 4.72 1oweA1 ILE 129 HB 0.09 -0.01 0.07 -0.04 1.89 2.00 1oweA1 ILE 129 HG12 0.12 -0.03 -0.20 -0.04 1.49 1.34 1oweA1 ILE 129 HG13 0.08 -0.16 -0.64 -0.04 1.21 0.45 1oweA1 ILE 129 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 1oweA1 ILE 129 HD13 0.13 0.02 -0.16 -0.04 0.88 0.84 1oweA1 GLN 130 H 0.11 0.63 -0.04 -0.55 8.47 8.63 1oweA1 GLN 130 HA 0.11 0.03 0.61 -0.75 4.36 4.36 1oweA1 GLN 130 HB2 0.18 -0.06 -0.23 -0.04 2.15 2.00 1oweA1 GLN 130 HB3 0.17 0.03 -0.05 -0.04 2.02 2.13 1oweA1 GLN 130 HG2 0.08 0.10 -0.66 -0.04 2.40 1.87 1oweA1 GLN 130 HG3 0.09 -0.01 -0.15 -0.04 2.39 2.27 1oweA1 GLN 130 HE21 0.06 -0.10 -0.06 -0.04 6.97 6.83 1oweA1 GLN 130 HE22 0.06 0.37 0.02 -0.04 7.69 8.10 1oweA1 THR 131 H 0.13 0.07 0.05 -0.55 8.28 7.98 1oweA1 THR 131 HA 0.17 0.22 0.36 -0.75 4.39 4.38 1oweA1 THR 131 HB 0.07 0.16 -0.12 -0.04 4.32 4.40 1oweA1 THR 131 HG23 0.08 -0.03 -0.30 -0.04 1.22 0.93 1oweA1 ILE 132 H 0.10 0.60 0.31 -0.55 8.25 8.70 1oweA1 ILE 132 HA -0.13 0.15 0.88 -0.75 4.18 4.32 1oweA1 ILE 132 HB -0.60 -0.03 -0.05 -0.04 1.89 1.17 1oweA1 ILE 132 HG12 -0.55 -0.06 -0.22 -0.04 1.49 0.62 1oweA1 ILE 132 HG13 -0.31 0.15 -0.26 -0.04 1.21 0.75 1oweA1 ILE 132 HG23 -0.07 0.04 -0.06 -0.04 0.93 0.80 1oweA1 ILE 132 HD13 -1.05 -0.03 -0.22 -0.04 0.88 -0.45 1oweA1 CYS 133 H -0.12 0.19 0.11 -0.55 8.50 8.13 1oweA1 CYS 133 HA -0.03 0.06 0.44 -0.75 4.58 4.29 1oweA1 LEU 134 H -0.02 0.10 0.22 -0.55 8.37 8.11 1oweA1 LEU 134 HA -0.02 0.10 0.59 -0.75 4.35 4.26 1oweA1 LEU 134 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.64 1oweA1 LEU 134 HB3 -0.00 0.09 0.04 -0.04 1.64 1.73 1oweA1 LEU 134 HG -0.00 0.03 0.09 -0.04 1.64 1.72 1oweA1 LEU 134 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1oweA1 LEU 134 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1oweA1 PRO 135 HA -0.02 0.08 0.52 -0.51 4.44 4.51 1oweA1 PRO 135 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 1oweA1 PRO 135 HB3 -0.02 0.02 0.01 -0.04 2.02 2.00 1oweA1 PRO 135 HG2 0.01 -0.03 -0.14 -0.04 2.03 1.83 1oweA1 PRO 135 HG3 0.02 -0.03 -0.02 -0.04 2.03 1.96 1oweA1 PRO 135 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1oweA1 PRO 135 HD3 -0.01 0.40 0.13 -0.04 3.65 4.13 1oweA1 SER 136 H -0.02 0.16 0.12 -0.55 8.46 8.18 1oweA1 SER 136 HA -0.04 0.16 0.85 -0.75 4.49 4.72 1oweA1 SER 136 HB2 -0.01 0.01 0.05 -0.04 3.95 3.95 1oweA1 SER 136 HB3 -0.02 0.03 0.04 -0.04 3.93 3.95 1oweA1 MET 137 H -0.07 0.12 0.10 -0.55 8.47 8.06 1oweA1 MET 137 HA -0.26 0.01 0.31 -0.75 4.52 3.82 1oweA1 MET 137 HB2 -0.14 -0.00 0.15 -0.04 2.15 2.12 1oweA1 MET 137 HB3 -0.68 0.02 0.06 -0.04 2.03 1.40 1oweA1 MET 137 HG2 -0.14 -0.00 0.05 -0.04 2.63 2.50 1oweA1 MET 137 HG3 -0.14 0.01 0.05 -0.04 2.56 2.45 1oweA1 MET 137 HE3 -0.11 -0.02 0.00 -0.04 2.10 1.94 1oweA1 TYR 138 H -0.28 0.11 0.13 -0.55 8.29 7.70 1oweA1 TYR 138 HA 0.01 -0.02 0.30 -0.75 4.56 4.09 1oweA1 TYR 138 HB2 -0.00 0.15 -0.06 -0.04 3.06 3.11 1oweA1 TYR 138 HB3 0.00 -0.02 0.15 -0.04 2.98 3.07 1oweA1 TYR 138 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 1oweA1 TYR 138 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 1oweA1 ASN 139 H 0.01 0.26 -0.32 -0.55 8.53 7.94 1oweA1 ASN 139 HA 0.04 0.14 0.77 -0.75 4.76 4.96 1oweA1 ASN 139 HB2 0.04 0.09 -0.22 -0.04 2.88 2.74 1oweA1 ASN 139 HB3 0.01 -0.00 -0.06 -0.04 2.79 2.70 1oweA1 ASN 139 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1oweA1 ASN 139 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 1oweA1 ASP 140 H 0.03 0.07 -0.04 -0.55 8.40 7.92 1oweA1 ASP 140 HA 0.00 0.18 0.85 -0.75 4.63 4.90 1oweA1 ASP 140 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1oweA1 ASP 140 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 1oweA1 PRO 141 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1oweA1 PRO 141 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 1oweA1 PRO 141 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1oweA1 PRO 141 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.95 1oweA1 PRO 141 HG3 -0.03 0.06 -0.04 -0.04 2.03 1.98 1oweA1 PRO 141 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 1oweA1 PRO 141 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 1oweA1 GLN 142 H -0.06 0.07 0.13 -0.55 8.47 8.07 1oweA1 GLN 142 HA -0.04 0.08 0.59 -0.75 4.36 4.24 1oweA1 GLN 142 HB2 -0.37 0.06 0.10 -0.04 2.15 1.90 1oweA1 GLN 142 HB3 -0.14 0.00 0.12 -0.04 2.02 1.96 1oweA1 GLN 142 HG2 -0.10 -0.12 0.13 -0.04 2.40 2.27 1oweA1 GLN 142 HG3 -0.19 0.12 -0.04 -0.04 2.39 2.23 1oweA1 GLN 142 HE21 -0.07 -0.00 0.02 -0.04 6.97 6.88 1oweA1 GLN 142 HE22 -0.09 0.00 0.01 -0.04 7.69 7.57 1oweA1 PHE 143 H 0.06 0.05 0.11 -0.55 8.34 7.99 1oweA1 PHE 143 HA -0.01 0.08 0.39 -0.75 4.62 4.33 1oweA1 PHE 143 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 1oweA1 PHE 143 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.98 1oweA1 PHE 143 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.20 1oweA1 PHE 143 HE2 -0.01 0.03 0.01 -0.04 7.38 7.37 1oweA1 PHE 143 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1oweA1 GLY 144 H 0.15 0.69 0.22 -0.55 8.43 8.95 1oweA1 GLY 144 HA2 0.06 0.02 0.32 -0.51 4.01 3.91 1oweA1 GLY 144 HA3 0.03 0.10 0.62 -0.51 4.01 4.25 1oweA1 THR 145 H -0.01 0.35 -0.19 -0.55 8.28 7.88 1oweA1 THR 145 HA -0.04 0.02 0.43 -0.75 4.39 4.04 1oweA1 THR 145 HB -0.03 -0.06 0.04 -0.04 4.32 4.23 1oweA1 THR 145 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 1oweA1 SER 146 H -0.03 0.09 0.25 -0.55 8.46 8.22 1oweA1 SER 146 HA -0.04 0.27 0.85 -0.75 4.49 4.82 1oweA1 SER 146 HB2 -0.03 -0.06 0.19 -0.04 3.95 4.01 1oweA1 SER 146 HB3 -0.03 0.02 0.05 -0.04 3.93 3.92 1oweA1 CYS 147 H -0.05 0.73 0.43 -0.55 8.50 9.06 1oweA1 CYS 147 HA -0.04 0.12 0.83 -0.75 4.58 4.74 1oweA1 CYS 147 HB2 -0.11 -0.07 -0.14 -0.04 2.97 2.61 1oweA1 CYS 147 HB3 -0.09 0.12 -0.15 -0.04 2.97 2.82 1oweA1 GLU 148 H -0.01 0.54 0.34 -0.55 8.60 8.92 1oweA1 GLU 148 HA -0.01 0.23 1.22 -0.75 4.29 4.97 1oweA1 GLU 148 HB2 0.03 0.13 0.20 -0.04 2.09 2.41 1oweA1 GLU 148 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1oweA1 GLU 148 HG2 0.07 0.00 0.14 -0.04 2.34 2.51 1oweA1 GLU 148 HG3 0.13 -0.06 -0.02 -0.04 2.34 2.35 1oweA1 ILE 149 H 0.00 0.50 0.35 -0.55 8.25 8.55 1oweA1 ILE 149 HA 0.08 0.41 0.63 -0.75 4.18 4.54 1oweA1 ILE 149 HB 0.10 0.03 0.03 -0.04 1.89 2.01 1oweA1 ILE 149 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 1oweA1 ILE 149 HG13 0.01 0.03 -0.27 -0.04 1.21 0.94 1oweA1 ILE 149 HG23 0.09 -0.00 -0.13 -0.04 0.93 0.84 1oweA1 ILE 149 HD13 0.09 -0.02 -0.27 -0.04 0.88 0.64 1oweA1 THR 150 H 0.06 0.38 0.23 -0.55 8.28 8.40 1oweA1 THR 150 HA -0.16 0.26 1.09 -0.75 4.39 4.84 1oweA1 THR 150 HB -0.25 -0.03 -0.03 -0.04 4.32 3.97 1oweA1 THR 150 HG23 -0.51 0.01 -0.03 -0.04 1.22 0.66 1oweA1 GLY 151 H -0.34 0.68 0.32 -0.55 8.43 8.54 1oweA1 GLY 151 HA2 -0.37 0.06 0.43 -0.51 4.01 3.61 1oweA1 GLY 151 HA3 -0.05 0.02 0.45 -0.51 4.01 3.92 1oweA1 PHE 152 H 0.14 0.19 0.06 -0.55 8.34 8.18 1oweA1 PHE 152 HA -0.14 0.20 0.81 -0.75 4.62 4.74 1oweA1 PHE 152 HB2 -0.61 -0.01 -0.02 -0.04 3.15 2.47 1oweA1 PHE 152 HB3 -0.32 0.03 0.08 -0.04 3.06 2.81 1oweA1 PHE 152 HD2 -0.01 0.12 -0.18 -0.04 7.28 7.17 1oweA1 PHE 152 HE2 0.14 0.02 -0.23 -0.04 7.38 7.27 1oweA1 PHE 152 HZ 0.04 -0.11 -0.69 -0.04 7.32 6.53 1oweA1 GLY 153 H -0.09 -0.07 -0.41 -0.55 8.43 7.31 1oweA1 GLY 153 HA2 -0.82 0.02 0.44 -0.51 4.01 3.14 1oweA1 GLY 153 HA3 -0.22 -0.08 -0.06 -0.51 4.01 3.13 1oweA1 LYS 154 H -0.29 0.38 0.07 -0.55 8.42 8.02 1oweA1 LYS 154 HA -0.03 -0.01 0.19 -0.75 4.32 3.72 1oweA1 LYS 154 HB2 -0.02 -0.14 -0.03 -0.04 1.87 1.65 1oweA1 LYS 154 HB3 0.03 0.05 -0.11 -0.04 1.79 1.73 1oweA1 LYS 154 HG2 0.20 0.04 -0.15 -0.04 1.46 1.51 1oweA1 LYS 154 HG3 0.08 0.07 -0.00 -0.04 1.46 1.56 1oweA1 LYS 154 HD2 0.09 -0.19 0.00 -0.04 1.69 1.55 1oweA1 LYS 154 HD3 0.11 0.16 0.01 -0.04 1.68 1.92 1oweA1 LYS 154 HE2 0.24 0.03 -0.08 -0.04 2.99 3.14 1oweA1 LYS 154 HE3 0.22 -0.13 -0.04 -0.04 2.99 3.01 1oweA1 GLU 155 H 0.01 0.05 0.13 -0.55 8.60 8.24 1oweA1 GLU 155 HA -0.04 0.56 0.59 -0.75 4.29 4.64 1oweA1 GLU 155 HB2 0.02 -0.12 -0.01 -0.04 2.09 1.94 1oweA1 GLU 155 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.96 1oweA1 GLU 155 HG2 -0.04 0.27 0.00 -0.04 2.34 2.54 1oweA1 GLU 155 HG3 0.04 -0.03 0.02 -0.04 2.34 2.32 1oweA1 GLN 156 H 0.02 0.18 0.03 -0.55 8.47 8.15 1oweA1 GLN 156 HA 0.02 0.21 0.25 -0.75 4.36 4.09 1oweA1 GLN 156 HB2 0.04 -0.08 0.02 -0.04 2.15 2.08 1oweA1 GLN 156 HB3 0.03 -0.07 0.09 -0.04 2.02 2.02 1oweA1 GLN 156 HG2 0.02 0.02 -0.32 -0.04 2.40 2.07 1oweA1 GLN 156 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.32 1oweA1 GLN 156 HE21 0.01 -0.02 0.09 -0.04 6.97 7.01 1oweA1 GLN 156 HE22 0.01 -0.03 0.05 -0.04 7.69 7.67 1oweA1 SER 157 H 0.03 0.21 0.07 -0.55 8.46 8.22 1oweA1 SER 157 HA 0.05 0.10 0.32 -0.75 4.49 4.21 1oweA1 SER 157 HB2 0.04 0.00 0.07 -0.04 3.95 4.01 1oweA1 SER 157 HB3 0.04 0.02 0.08 -0.04 3.93 4.04 1oweA1 THR 158 H 0.05 -0.03 -0.32 -0.55 8.28 7.43 1oweA1 THR 158 HA 0.07 0.17 0.51 -0.75 4.39 4.38 1oweA1 THR 158 HB 0.06 0.01 0.08 -0.04 4.32 4.43 1oweA1 THR 158 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1oweA1 ASP 159 H 0.07 0.27 -0.31 -0.55 8.40 7.88 1oweA1 ASP 159 HA 0.10 0.03 0.67 -0.75 4.63 4.68 1oweA1 ASP 159 HB2 0.07 0.06 0.11 -0.04 2.71 2.91 1oweA1 ASP 159 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 1oweA1 TYR 160 H -0.02 -0.02 0.19 -0.55 8.29 7.89 1oweA1 TYR 160 HA 0.08 0.29 0.84 -0.75 4.56 5.01 1oweA1 TYR 160 HB2 0.02 0.00 0.07 -0.04 3.06 3.11 1oweA1 TYR 160 HB3 0.03 0.05 0.01 -0.04 2.98 3.04 1oweA1 TYR 160 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 1oweA1 TYR 160 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 1oweA1 LEU 161 H -0.57 -0.10 0.14 -0.55 8.37 7.30 1oweA1 LEU 161 HA -0.21 0.11 0.71 -0.75 4.35 4.21 1oweA1 LEU 161 HB2 -0.24 -0.07 0.05 -0.04 1.64 1.34 1oweA1 LEU 161 HB3 -0.13 0.15 0.00 -0.04 1.64 1.63 1oweA1 LEU 161 HG -1.04 -0.09 0.04 -0.04 1.64 0.51 1oweA1 LEU 161 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.75 1oweA1 LEU 161 HD23 -0.17 0.03 0.01 -0.04 0.89 0.72 1oweA1 TYR 162 H 0.01 0.11 0.08 -0.55 8.29 7.94 1oweA1 TYR 162 HA 0.01 0.13 0.58 -0.75 4.56 4.53 1oweA1 TYR 162 HB2 -0.03 -0.15 0.06 -0.04 3.06 2.89 1oweA1 TYR 162 HB3 0.00 0.39 0.06 -0.04 2.98 3.39 1oweA1 TYR 162 HD2 -0.01 -0.04 -0.32 -0.04 7.15 6.75 1oweA1 TYR 162 HE2 0.21 0.02 -0.14 -0.04 6.85 6.89 1oweA1 PRO 163 HA 0.11 -0.07 0.50 -0.51 4.44 4.48 1oweA1 PRO 163 HB2 0.28 0.11 0.01 -0.04 2.28 2.64 1oweA1 PRO 163 HB3 0.20 -0.03 0.08 -0.04 2.02 2.22 1oweA1 PRO 163 HG2 0.13 -0.01 -0.02 -0.04 2.03 2.09 1oweA1 PRO 163 HG3 0.03 0.20 -0.05 -0.04 2.03 2.17 1oweA1 PRO 163 HD2 0.05 0.31 -0.08 -0.04 3.68 3.91 1oweA1 PRO 163 HD3 0.06 -0.03 -0.00 -0.04 3.65 3.63 1oweA1 GLU 164 H 0.05 0.09 0.17 -0.55 8.60 8.37 1oweA1 GLU 164 HA 0.03 0.04 0.56 -0.75 4.29 4.16 1oweA1 GLU 164 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 1oweA1 GLU 164 HB3 -0.03 0.00 0.11 -0.04 1.99 2.03 1oweA1 GLU 164 HG2 -0.03 0.03 0.00 -0.04 2.34 2.31 1oweA1 GLU 164 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.17 1oweA1 GLN 165 H 0.09 0.08 -0.14 -0.55 8.47 7.95 1oweA1 GLN 165 HA 0.12 0.09 0.76 -0.75 4.36 4.58 1oweA1 GLN 165 HB2 -0.20 -0.10 0.02 -0.04 2.15 1.84 1oweA1 GLN 165 HB3 -0.39 -0.02 0.13 -0.04 2.02 1.70 1oweA1 GLN 165 HG2 -0.33 -0.09 0.04 -0.04 2.40 1.98 1oweA1 GLN 165 HG3 0.11 0.24 0.05 -0.04 2.39 2.75 1oweA1 GLN 165 HE21 -0.01 -0.18 0.08 -0.04 6.97 6.83 1oweA1 GLN 165 HE22 0.02 0.38 0.16 -0.04 7.69 8.21 1oweA1 LEU 167 H 0.07 0.42 0.30 -0.55 8.37 8.62 1oweA1 LEU 167 HA -0.92 0.06 0.33 -0.75 4.35 3.07 1oweA1 LEU 167 HB2 -0.39 0.09 0.09 -0.04 1.64 1.40 1oweA1 LEU 167 HB3 -0.21 -0.05 -0.04 -0.04 1.64 1.30 1oweA1 LEU 167 HG -0.51 0.08 -0.17 -0.04 1.64 1.00 1oweA1 LEU 167 HD13 -1.34 0.02 -0.16 -0.04 0.93 -0.60 1oweA1 LEU 167 HD23 -0.32 -0.02 -0.23 -0.04 0.89 0.29 1oweA1 LYS 168 H -0.37 0.46 0.31 -0.55 8.42 8.26 1oweA1 LYS 168 HA -0.15 0.11 0.88 -0.75 4.32 4.40 1oweA1 LYS 168 HB2 -0.19 0.07 0.05 -0.04 1.87 1.75 1oweA1 LYS 168 HB3 -0.25 0.05 0.03 -0.04 1.79 1.57 1oweA1 LYS 168 HG2 -0.45 -0.11 -0.11 -0.04 1.46 0.75 1oweA1 LYS 168 HG3 -0.04 0.10 -0.10 -0.04 1.46 1.37 1oweA1 LYS 168 HD2 -0.23 -0.18 -0.04 -0.04 1.69 1.20 1oweA1 LYS 168 HD3 -0.17 0.22 -0.04 -0.04 1.68 1.65 1oweA1 LYS 168 HE2 -0.32 0.08 -0.13 -0.04 2.99 2.58 1oweA1 LYS 168 HE3 -0.81 -0.21 -0.22 -0.04 2.99 1.70 1oweA1 MET 169 H -0.16 0.61 0.34 -0.55 8.47 8.71 1oweA1 MET 169 HA -0.12 0.19 0.81 -0.75 4.52 4.65 1oweA1 MET 169 HB2 -0.06 0.06 0.18 -0.04 2.15 2.30 1oweA1 MET 169 HB3 -0.12 -0.03 -0.03 -0.04 2.03 1.81 1oweA1 MET 169 HG2 -0.06 -0.04 -0.11 -0.04 2.63 2.38 1oweA1 MET 169 HG3 -0.09 0.06 -0.07 -0.04 2.56 2.42 1oweA1 MET 169 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.95 1oweA1 THR 170 H -0.05 0.50 0.31 -0.55 8.28 8.50 1oweA1 THR 170 HA -0.06 0.06 0.26 -0.75 4.39 3.90 1oweA1 THR 170 HB -0.07 0.18 -0.18 -0.04 4.32 4.20 1oweA1 THR 170 HG23 -0.02 -0.02 -0.35 -0.04 1.22 0.79 1oweA1 VAL 171 H -0.04 0.20 0.16 -0.55 8.24 8.00 1oweA1 VAL 171 HA -0.03 0.30 0.98 -0.75 4.13 4.62 1oweA1 VAL 171 HB -0.03 -0.05 0.12 -0.04 2.12 2.11 1oweA1 VAL 171 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1oweA1 VAL 171 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.71 1oweA1 VAL 172 H -0.05 0.69 0.29 -0.55 8.24 8.63 1oweA1 VAL 172 HA -0.06 0.12 0.59 -0.75 4.13 4.02 1oweA1 VAL 172 HB -0.03 -0.05 -0.20 -0.04 2.12 1.80 1oweA1 VAL 172 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.56 1oweA1 VAL 172 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 1oweA1 LYS 173 H -0.07 0.58 0.25 -0.55 8.42 8.63 1oweA1 LYS 173 HA -0.04 0.39 1.17 -0.75 4.32 5.08 1oweA1 LYS 173 HB2 -0.07 0.01 0.15 -0.04 1.87 1.91 1oweA1 LYS 173 HB3 -0.02 0.02 -0.08 -0.04 1.79 1.66 1oweA1 LYS 173 HG2 -0.04 0.10 -0.21 -0.04 1.46 1.26 1oweA1 LYS 173 HG3 -0.06 -0.11 -0.18 -0.04 1.46 1.07 1oweA1 LYS 173 HD2 -0.07 -0.08 0.02 -0.04 1.69 1.53 1oweA1 LYS 173 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1oweA1 LYS 173 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.89 1oweA1 LYS 173 HE3 -0.03 0.16 0.03 -0.04 2.99 3.11 1oweA1 LEU 174 H -0.02 0.61 0.19 -0.55 8.37 8.61 1oweA1 LEU 174 HA -0.01 0.14 0.49 -0.75 4.35 4.22 1oweA1 LEU 174 HB2 0.04 -0.16 0.07 -0.04 1.64 1.55 1oweA1 LEU 174 HB3 0.05 0.04 -0.08 -0.04 1.64 1.61 1oweA1 LEU 174 HG -0.03 0.12 -0.03 -0.04 1.64 1.65 1oweA1 LEU 174 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 1oweA1 LEU 174 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 1oweA1 ILE 175 H 0.05 0.73 0.29 -0.55 8.25 8.77 1oweA1 ILE 175 HA 0.03 0.04 0.79 -0.75 4.18 4.29 1oweA1 ILE 175 HB 0.07 -0.01 -0.05 -0.04 1.89 1.86 1oweA1 ILE 175 HG12 0.03 -0.00 -0.12 -0.04 1.49 1.35 1oweA1 ILE 175 HG13 0.03 0.12 -0.35 -0.04 1.21 0.98 1oweA1 ILE 175 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1oweA1 ILE 175 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.80 1oweA1 SER 176 H -0.20 0.11 0.16 -0.55 8.46 7.98 1oweA1 SER 176 HA 0.04 0.10 0.53 -0.75 4.49 4.41 1oweA1 SER 176 HB2 -0.21 0.00 0.16 -0.04 3.95 3.86 1oweA1 SER 176 HB3 -0.84 0.08 0.18 -0.04 3.93 3.31 1oweA1 HIS 177 H 0.13 0.17 0.21 -0.55 8.41 8.37 1oweA1 HIS 177 HA 0.02 0.17 0.46 -0.75 4.63 4.52 1oweA1 HIS 177 HB2 0.03 0.07 0.15 -0.04 3.26 3.47 1oweA1 HIS 177 HB3 0.01 -0.07 0.08 -0.04 3.20 3.18 1oweA1 HIS 177 HD2 0.06 0.07 -0.14 -0.04 6.97 6.91 1oweA1 HIS 177 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 1oweA1 ARG 178 H -0.02 0.08 -0.05 -0.55 8.46 7.92 1oweA1 ARG 178 HA -0.14 0.12 0.40 -0.75 4.34 3.96 1oweA1 ARG 178 HB2 -0.07 -0.04 0.11 -0.04 1.90 1.86 1oweA1 ARG 178 HB3 -0.14 0.02 -0.05 -0.04 1.80 1.58 1oweA1 ARG 178 HG2 -0.05 0.02 0.00 -0.04 1.67 1.60 1oweA1 ARG 178 HG3 -0.08 0.04 -0.02 -0.04 1.67 1.57 1oweA1 ARG 178 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1oweA1 ARG 178 HD3 -0.05 0.04 0.02 -0.04 3.22 3.20 1oweA1 GLU 179 H -0.20 0.04 -0.36 -0.55 8.60 7.53 1oweA1 GLU 179 HA -0.27 0.08 0.44 -0.75 4.29 3.79 1oweA1 GLU 179 HB2 -0.28 -0.05 0.06 -0.04 2.09 1.78 1oweA1 GLU 179 HB3 -0.25 0.03 0.06 -0.04 1.99 1.80 1oweA1 GLU 179 HG2 -0.63 0.05 -0.23 -0.04 2.34 1.49 1oweA1 GLU 179 HG3 -0.45 0.00 0.02 -0.04 2.34 1.87 1oweA1 CYS 180 H -0.14 0.52 -0.08 -0.55 8.50 8.25 1oweA1 CYS 180 HA -0.04 0.04 0.49 -0.75 4.58 4.32 1oweA1 CYS 180 HB2 0.03 0.11 0.06 -0.04 2.97 3.13 1oweA1 CYS 180 HB3 0.04 0.06 -0.03 -0.04 2.97 3.01 1oweA1 GLN 181 H -0.18 0.36 -0.34 -0.55 8.47 7.76 1oweA1 GLN 181 HA 0.02 0.20 0.59 -0.75 4.36 4.42 1oweA1 GLN 181 HB2 -0.21 0.02 0.05 -0.04 2.15 1.97 1oweA1 GLN 181 HB3 -0.08 -0.12 0.01 -0.04 2.02 1.78 1oweA1 GLN 181 HG2 -0.14 0.13 -0.01 -0.04 2.40 2.34 1oweA1 GLN 181 HG3 -0.85 0.00 -0.05 -0.04 2.39 1.45 1oweA1 GLN 181 HE21 0.04 -0.06 -0.04 -0.04 6.97 6.87 1oweA1 GLN 181 HE22 -0.14 -0.02 -0.06 -0.04 7.69 7.43 1oweA1 GLN 182 H -0.13 0.37 -0.45 -0.55 8.47 7.72 1oweA1 GLN 182 HA -0.03 0.07 0.37 -0.75 4.36 4.03 1oweA1 GLN 182 HB2 -0.15 0.10 0.16 -0.04 2.15 2.22 1oweA1 GLN 182 HB3 0.03 -0.09 0.12 -0.04 2.02 2.05 1oweA1 GLN 182 HG2 -0.21 0.08 0.24 -0.04 2.40 2.47 1oweA1 GLN 182 HG3 -0.17 -0.07 0.09 -0.04 2.39 2.20 1oweA1 GLN 182 HE21 -0.06 -0.07 -0.03 -0.04 6.97 6.77 1oweA1 GLN 182 HE22 -0.11 0.37 -0.00 -0.04 7.69 7.90 1oweA1 PRO 183 HA 0.01 0.09 0.39 -0.51 4.44 4.41 1oweA1 PRO 183 HB2 -0.11 0.05 0.02 -0.04 2.28 2.20 1oweA1 PRO 183 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1oweA1 PRO 183 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1oweA1 PRO 183 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1oweA1 PRO 183 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1oweA1 PRO 183 HD3 0.01 0.16 0.21 -0.04 3.65 3.98 1oweA1 HIS 184 H 0.20 0.01 -0.22 -0.55 8.41 7.85 1oweA1 HIS 184 HA -0.02 0.14 0.57 -0.75 4.63 4.57 1oweA1 HIS 184 HB2 0.08 -0.08 -0.02 -0.04 3.26 3.20 1oweA1 HIS 184 HB3 -0.10 0.06 0.00 -0.04 3.20 3.12 1oweA1 HIS 184 HD2 -0.06 0.04 0.02 -0.04 6.97 6.92 1oweA1 HIS 184 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1oweA1 TYR 185 H 0.31 -0.07 -0.42 -0.55 8.29 7.56 1oweA1 TYR 185 HA -0.31 0.53 0.82 -0.75 4.56 4.85 1oweA1 TYR 185 HB2 -0.08 -0.00 0.13 -0.04 3.06 3.07 1oweA1 TYR 185 HB3 -0.22 0.01 0.30 -0.04 2.98 3.03 1oweA1 TYR 185 HD2 -0.05 -0.11 -0.06 -0.04 7.15 6.88 1oweA1 TYR 185 HE2 0.13 -0.06 -0.08 -0.04 6.85 6.80 1oweA1 TYR 186 H 0.15 0.50 0.25 -0.55 8.29 8.63 1oweA1 TYR 186 HA 0.14 0.20 0.64 -0.75 4.56 4.78 1oweA1 TYR 186 HB2 0.17 0.10 0.05 -0.04 3.06 3.34 1oweA1 TYR 186 HB3 0.33 -0.17 0.03 -0.04 2.98 3.12 1oweA1 TYR 186 HD2 0.10 0.01 -0.11 -0.04 7.15 7.11 1oweA1 TYR 186 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.71 1oweA1 GLY 187 H 0.11 0.48 -0.15 -0.55 8.43 8.32 1oweA1 GLY 187 HA2 0.05 0.27 0.27 -0.51 4.01 4.09 1oweA1 GLY 187 HA3 0.08 -0.05 0.55 -0.51 4.01 4.07 1oweA1 SER 188 H 0.05 0.11 0.16 -0.55 8.46 8.24 1oweA1 SER 188 HA 0.07 0.15 0.43 -0.75 4.49 4.38 1oweA1 SER 188 HB2 0.04 -0.01 0.05 -0.04 3.95 4.00 1oweA1 SER 188 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 1oweA1 GLU 189 H 0.14 0.44 -0.48 -0.55 8.60 8.16 1oweA1 GLU 189 HA 0.08 0.02 0.48 -0.75 4.29 4.12 1oweA1 GLU 189 HB2 0.21 0.20 0.05 -0.04 2.09 2.50 1oweA1 GLU 189 HB3 -0.02 -0.17 0.02 -0.04 1.99 1.77 1oweA1 GLU 189 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 1oweA1 GLU 189 HG3 0.06 0.00 0.03 -0.04 2.34 2.40 1oweA1 VAL 190 H 0.24 0.33 -0.32 -0.55 8.24 7.94 1oweA1 VAL 190 HA 0.37 0.08 0.77 -0.75 4.13 4.60 1oweA1 VAL 190 HB 0.35 -0.01 -0.11 -0.04 2.12 2.31 1oweA1 VAL 190 HG13 0.18 0.04 -0.19 -0.04 0.97 0.97 1oweA1 VAL 190 HG23 0.18 0.00 -0.16 -0.04 0.95 0.94 1oweA1 THR 191 H 0.22 0.07 0.09 -0.55 8.28 8.12 1oweA1 THR 191 HA 0.23 0.26 0.66 -0.75 4.39 4.78 1oweA1 THR 191 HB 0.05 -0.06 0.13 -0.04 4.32 4.40 1oweA1 THR 191 HG23 0.16 0.06 -0.12 -0.04 1.22 1.29 1oweA1 THR 192 H -0.07 0.18 0.16 -0.55 8.28 8.00 1oweA1 THR 192 HA -0.44 0.14 0.31 -0.75 4.39 3.65 1oweA1 THR 192 HB -0.14 0.02 0.14 -0.04 4.32 4.30 1oweA1 THR 192 HG23 -0.33 0.01 0.06 -0.04 1.22 0.91 1oweA1 LYS 193 H -0.05 0.01 -0.32 -0.55 8.42 7.50 1oweA1 LYS 193 HA -0.10 0.16 0.81 -0.75 4.32 4.43 1oweA1 LYS 193 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1oweA1 LYS 193 HB3 -0.09 -0.04 0.17 -0.04 1.79 1.79 1oweA1 LYS 193 HG2 -1.08 0.04 0.03 -0.04 1.46 0.41 1oweA1 LYS 193 HG3 -0.34 -0.05 -0.08 -0.04 1.46 0.95 1oweA1 LYS 193 HD2 -0.49 0.04 -0.00 -0.04 1.69 1.19 1oweA1 LYS 193 HD3 -0.19 -0.01 0.01 -0.04 1.68 1.45 1oweA1 LYS 193 HE2 -0.08 -0.08 0.03 -0.04 2.99 2.82 1oweA1 LYS 193 HE3 -0.73 0.02 0.00 -0.04 2.99 2.25 1oweA1 MET 194 H 0.05 0.54 -0.23 -0.55 8.47 8.29 1oweA1 MET 194 HA 0.12 0.17 1.05 -0.75 4.52 5.10 1oweA1 MET 194 HB2 0.14 0.03 -0.04 -0.04 2.15 2.23 1oweA1 MET 194 HB3 0.08 0.00 -0.02 -0.04 2.03 2.05 1oweA1 MET 194 HG2 0.19 0.05 -0.14 -0.04 2.63 2.69 1oweA1 MET 194 HG3 0.15 -0.19 -0.19 -0.04 2.56 2.29 1oweA1 MET 194 HE3 0.08 0.00 -0.01 -0.04 2.10 2.13 1oweA1 LEU 195 H 0.10 0.66 0.30 -0.55 8.37 8.88 1oweA1 LEU 195 HA 0.09 0.21 0.97 -0.75 4.35 4.87 1oweA1 LEU 195 HB2 0.10 -0.01 -0.04 -0.04 1.64 1.64 1oweA1 LEU 195 HB3 0.05 0.06 -0.18 -0.04 1.64 1.54 1oweA1 LEU 195 HG 0.07 -0.05 -0.23 -0.04 1.64 1.39 1oweA1 LEU 195 HD13 0.03 0.01 -0.11 -0.04 0.93 0.81 1oweA1 LEU 195 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1oweA1 CYS 196 H 0.09 0.20 0.17 -0.55 8.50 8.41 1oweA1 CYS 196 HA 0.12 0.30 0.93 -0.75 4.58 5.18 1oweA1 CYS 196 HB2 0.09 -0.00 0.09 -0.04 2.97 3.11 1oweA1 CYS 196 HB3 0.14 0.03 0.03 -0.04 2.97 3.12 1oweA1 ALA 197 H 0.22 0.71 0.28 -0.55 8.40 9.07 1oweA1 ALA 197 HA 0.04 0.16 0.44 -0.75 4.34 4.23 1oweA1 ALA 197 HB3 -0.11 -0.01 -0.22 -0.04 1.41 1.02 1oweA1 ALA 198 H -0.02 0.55 0.29 -0.55 8.40 8.67 1oweA1 ALA 198 HA 0.03 0.08 0.66 -0.75 4.34 4.36 1oweA1 ALA 198 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1oweA1 ASP 199 H -0.12 0.27 0.23 -0.55 8.40 8.23 1oweA1 ASP 199 HA -0.20 0.18 0.84 -0.75 4.63 4.70 1oweA1 ASP 199 HB2 -0.09 0.22 0.23 -0.04 2.71 3.02 1oweA1 ASP 199 HB3 -0.15 -0.03 0.24 -0.04 2.70 2.73 1oweA1 PRO 200 HA -0.66 0.09 0.33 -0.51 4.44 3.68 1oweA1 PRO 200 HB2 -0.18 0.02 0.06 -0.04 2.28 2.14 1oweA1 PRO 200 HB3 -0.17 0.05 0.09 -0.04 2.02 1.94 1oweA1 PRO 200 HG2 -0.12 0.06 0.08 -0.04 2.03 2.01 1oweA1 PRO 200 HG3 -0.17 0.06 0.05 -0.04 2.03 1.93 1oweA1 PRO 200 HD2 -0.18 0.08 0.23 -0.04 3.68 3.77 1oweA1 PRO 200 HD3 -0.19 0.22 0.32 -0.04 3.65 3.96 1oweA1 GLN 201 H -0.27 0.06 -0.21 -0.55 8.47 7.50 1oweA1 GLN 201 HA -0.10 0.19 0.68 -0.75 4.36 4.38 1oweA1 GLN 201 HB2 -0.07 -0.06 0.03 -0.04 2.15 2.00 1oweA1 GLN 201 HB3 -0.01 0.05 0.13 -0.04 2.02 2.16 1oweA1 GLN 201 HG2 -0.08 -0.06 -0.03 -0.04 2.40 2.19 1oweA1 GLN 201 HG3 -0.03 0.02 0.01 -0.04 2.39 2.34 1oweA1 GLN 201 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 1oweA1 GLN 201 HE22 -0.06 -0.06 -0.15 -0.04 7.69 7.39 1oweA1 TRP 202 H -0.69 0.46 -0.38 -0.55 7.97 6.81 1oweA1 TRP 202 HA -0.01 -0.03 0.22 -0.75 4.62 4.05 1oweA1 TRP 202 HB2 -0.02 0.11 -0.10 -0.04 3.23 3.17 1oweA1 TRP 202 HB3 -0.03 0.06 -0.21 -0.04 3.23 3.02 1oweA1 TRP 202 HD1 -0.03 0.03 -0.21 -0.04 7.22 6.97 1oweA1 TRP 202 HE1 -0.02 0.01 0.01 -0.04 10.20 10.16 1oweA1 TRP 202 HE3 -0.04 0.06 -0.18 -0.04 7.59 7.38 1oweA1 TRP 202 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.45 1oweA1 TRP 202 HZ3 -0.05 0.01 -0.27 -0.04 7.13 6.77 1oweA1 TRP 202 HH2 0.02 0.03 -0.12 -0.04 7.19 7.08 1oweA1 LYS 203 H -0.01 -0.12 -0.17 -0.55 8.42 7.58 1oweA1 LYS 203 HA 0.07 0.34 0.90 -0.75 4.32 4.87 1oweA1 LYS 203 HB2 -0.01 -0.09 -0.07 -0.04 1.87 1.66 1oweA1 LYS 203 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1oweA1 LYS 203 HG2 0.02 0.05 -0.13 -0.04 1.46 1.36 1oweA1 LYS 203 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.35 1oweA1 LYS 203 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 1oweA1 LYS 203 HD3 0.04 0.02 0.04 -0.04 1.68 1.73 1oweA1 LYS 203 HE2 0.06 -0.08 -0.00 -0.04 2.99 2.93 1oweA1 LYS 203 HE3 0.11 0.18 -0.22 -0.04 2.99 3.01 1oweA1 THR 204 H -0.00 -0.03 0.10 -0.55 8.28 7.80 1oweA1 THR 204 HA -0.00 0.35 0.51 -0.75 4.39 4.50 1oweA1 THR 204 HB -0.03 -0.06 -0.03 -0.04 4.32 4.16 1oweA1 THR 204 HG23 -0.04 -0.05 0.00 -0.04 1.22 1.09 1oweA1 ASP 205 H -0.00 0.61 0.19 -0.55 8.40 8.66 1oweA1 ASP 205 HA 0.05 0.01 0.61 -0.75 4.63 4.54 1oweA1 ASP 205 HB2 0.08 0.02 -0.46 -0.04 2.71 2.31 1oweA1 ASP 205 HB3 0.05 0.08 -0.23 -0.04 2.70 2.56 1oweA1 SER 206 H 0.08 0.05 0.07 -0.55 8.46 8.11 1oweA1 SER 206 HA 0.01 0.24 0.73 -0.75 4.49 4.72 1oweA1 SER 206 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 1oweA1 SER 206 HB3 0.09 0.02 -0.02 -0.04 3.93 3.99 1oweA1 CYS 207 H -0.01 0.23 0.06 -0.55 8.50 8.24 1oweA1 CYS 207 HA 0.01 0.10 0.36 -0.75 4.58 4.31 1oweA1 CYS 207 HB2 0.00 0.03 -0.48 -0.04 2.97 2.48 1oweA1 CYS 207 HB3 -0.03 0.25 -0.19 -0.04 2.97 2.96 1oweA1 GLN 208 H 0.03 0.17 0.05 -0.55 8.47 8.17 1oweA1 GLN 208 HA 0.06 0.00 0.53 -0.75 4.36 4.20 1oweA1 GLN 208 HB2 0.07 0.03 0.12 -0.04 2.15 2.33 1oweA1 GLN 208 HB3 0.08 0.04 0.13 -0.04 2.02 2.23 1oweA1 GLN 208 HG2 0.22 0.06 -0.19 -0.04 2.40 2.45 1oweA1 GLN 208 HG3 0.14 -0.05 0.07 -0.04 2.39 2.50 1oweA1 GLN 208 HE21 0.09 0.01 0.01 -0.04 6.97 7.04 1oweA1 GLN 208 HE22 0.10 -0.00 0.02 -0.04 7.69 7.77 1oweA1 GLY 209 H 0.11 0.12 0.21 -0.55 8.43 8.31 1oweA1 GLY 209 HA2 0.23 0.22 0.38 -0.51 4.01 4.32 1oweA1 GLY 209 HA3 -0.30 0.17 0.75 -0.51 4.01 4.12 1oweA1 ASP 210 H 0.01 0.59 -0.12 -0.55 8.40 8.33 1oweA1 ASP 210 HA 0.14 0.11 0.79 -0.75 4.63 4.91 1oweA1 ASP 210 HB2 0.02 0.07 0.11 -0.04 2.71 2.87 1oweA1 ASP 210 HB3 0.06 -0.02 0.06 -0.04 2.70 2.77 1oweA1 SER 211 H 0.08 -0.03 -0.11 -0.55 8.46 7.86 1oweA1 SER 211 HA 0.05 0.01 0.12 -0.75 4.49 3.91 1oweA1 SER 211 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 1oweA1 SER 211 HB3 -0.13 0.04 0.08 -0.04 3.93 3.88 1oweA1 GLY 212 H 0.01 0.61 0.27 -0.55 8.43 8.78 1oweA1 GLY 212 HA2 -0.00 -0.15 0.39 -0.51 4.01 3.74 1oweA1 GLY 212 HA3 -0.01 0.21 0.45 -0.51 4.01 4.14 1oweA1 GLY 213 H 0.14 0.39 -0.37 -0.55 8.43 8.04 1oweA1 GLY 213 HA2 0.25 0.07 0.34 -0.51 4.01 4.16 1oweA1 GLY 213 HA3 0.31 0.16 0.39 -0.51 4.01 4.36 1oweA1 PRO 214 HA 0.15 0.16 0.57 -0.51 4.44 4.81 1oweA1 PRO 214 HB2 0.20 -0.03 -0.21 -0.04 2.28 2.20 1oweA1 PRO 214 HB3 0.25 0.04 -0.01 -0.04 2.02 2.27 1oweA1 PRO 214 HG2 0.37 -0.06 0.08 -0.04 2.03 2.38 1oweA1 PRO 214 HG3 0.68 0.04 0.02 -0.04 2.03 2.72 1oweA1 PRO 214 HD2 0.48 0.20 0.29 -0.04 3.68 4.62 1oweA1 PRO 214 HD3 0.45 0.24 0.17 -0.04 3.65 4.47 1oweA1 LEU 215 H 0.08 0.65 0.21 -0.55 8.37 8.76 1oweA1 LEU 215 HA -0.02 0.35 0.87 -0.75 4.35 4.80 1oweA1 LEU 215 HB2 -0.30 -0.01 -0.13 -0.04 1.64 1.15 1oweA1 LEU 215 HB3 -0.09 -0.14 0.09 -0.04 1.64 1.46 1oweA1 LEU 215 HG -0.19 -0.03 -0.34 -0.04 1.64 1.04 1oweA1 LEU 215 HD13 -0.42 0.04 -0.25 -0.04 0.93 0.27 1oweA1 LEU 215 HD23 -0.46 -0.01 -0.25 -0.04 0.89 0.12 1oweA1 VAL 216 H 0.00 0.62 0.16 -0.55 8.24 8.47 1oweA1 VAL 216 HA -0.12 0.28 1.14 -0.75 4.13 4.69 1oweA1 VAL 216 HB 0.02 -0.01 0.14 -0.04 2.12 2.22 1oweA1 VAL 216 HG13 -0.29 0.01 -0.17 -0.04 0.97 0.48 1oweA1 VAL 216 HG23 -0.31 0.00 -0.19 -0.04 0.95 0.40 1oweA1 CYS 217 H -0.10 0.48 0.37 -0.55 8.50 8.70 1oweA1 CYS 217 HA -0.06 0.18 1.05 -0.75 4.58 5.00 1oweA1 CYS 217 HB2 -0.06 -0.01 0.12 -0.04 2.97 2.98 1oweA1 CYS 217 HB3 -0.05 0.08 -0.03 -0.04 2.97 2.92 1oweA1 SER 218 H -0.04 0.20 0.14 -0.55 8.46 8.22 1oweA1 SER 218 HA -0.05 0.26 0.75 -0.75 4.49 4.70 1oweA1 SER 218 HB2 -0.02 0.02 0.00 -0.04 3.95 3.91 1oweA1 SER 218 HB3 -0.02 0.02 0.15 -0.04 3.93 4.03 1oweA1 LEU 219 H -0.04 0.82 0.18 -0.55 8.37 8.78 1oweA1 LEU 219 HA -0.03 0.08 0.89 -0.75 4.35 4.54 1oweA1 LEU 219 HB2 -0.03 -0.01 -0.20 -0.04 1.64 1.35 1oweA1 LEU 219 HB3 -0.03 0.08 0.06 -0.04 1.64 1.71 1oweA1 LEU 219 HG -0.02 0.01 -0.19 -0.04 1.64 1.40 1oweA1 LEU 219 HD13 -0.03 -0.05 0.01 -0.04 0.93 0.82 1oweA1 LEU 219 HD23 -0.02 0.01 -0.22 -0.04 0.89 0.62 1oweA1 GLN 220 H -0.02 0.17 0.11 -0.55 8.47 8.19 1oweA1 GLN 220 HA -0.02 0.03 0.32 -0.75 4.36 3.94 1oweA1 GLN 220 HB2 -0.02 0.17 -0.19 -0.04 2.15 2.07 1oweA1 GLN 220 HB3 -0.01 0.02 0.20 -0.04 2.02 2.19 1oweA1 GLN 220 HG2 -0.01 0.01 0.04 -0.04 2.40 2.39 1oweA1 GLN 220 HG3 -0.02 -0.08 -0.02 -0.04 2.39 2.23 1oweA1 GLN 220 HE21 -0.00 0.04 -0.05 -0.04 6.97 6.92 1oweA1 GLN 220 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.55 1oweA1 GLY 221 H -0.02 0.02 -0.48 -0.55 8.43 7.40 1oweA1 GLY 221 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 1oweA1 GLY 221 HA3 -0.01 0.14 0.52 -0.51 4.01 4.15 1oweA1 ARG 222 H -0.03 0.61 -0.33 -0.55 8.46 8.16 1oweA1 ARG 222 HA -0.03 0.17 0.98 -0.75 4.34 4.71 1oweA1 ARG 222 HB2 -0.02 0.01 -0.12 -0.04 1.90 1.72 1oweA1 ARG 222 HB3 -0.03 0.10 0.08 -0.04 1.80 1.90 1oweA1 ARG 222 HG2 -0.05 0.12 -0.34 -0.04 1.67 1.36 1oweA1 ARG 222 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.57 1oweA1 ARG 222 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1oweA1 ARG 222 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.05 1oweA1 MET 223 H -0.05 0.15 0.13 -0.55 8.47 8.15 1oweA1 MET 223 HA -0.10 0.05 0.54 -0.75 4.52 4.25 1oweA1 MET 223 HB2 -0.15 0.01 0.13 -0.04 2.15 2.09 1oweA1 MET 223 HB3 -0.29 0.02 -0.05 -0.04 2.03 1.66 1oweA1 MET 223 HG2 -0.02 -0.04 0.00 -0.04 2.63 2.53 1oweA1 MET 223 HG3 0.02 0.05 0.01 -0.04 2.56 2.59 1oweA1 MET 223 HE3 0.13 0.01 -0.04 -0.04 2.10 2.16 1oweA1 THR 224 H -0.15 0.32 0.26 -0.55 8.28 8.17 1oweA1 THR 224 HA -0.13 0.29 0.78 -0.75 4.39 4.57 1oweA1 THR 224 HB -0.07 -0.00 0.15 -0.04 4.32 4.35 1oweA1 THR 224 HG23 -0.05 -0.01 -0.34 -0.04 1.22 0.78 1oweA1 LEU 225 H -0.12 0.80 0.17 -0.55 8.37 8.67 1oweA1 LEU 225 HA -0.12 0.08 0.87 -0.75 4.35 4.43 1oweA1 LEU 225 HB2 -0.12 0.02 -0.02 -0.04 1.64 1.48 1oweA1 LEU 225 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 1oweA1 LEU 225 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 1oweA1 LEU 225 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 1oweA1 LEU 225 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.81 1oweA1 THR 226 H -0.07 0.37 0.26 -0.55 8.28 8.29 1oweA1 THR 226 HA -0.01 0.03 0.53 -0.75 4.39 4.19 1oweA1 THR 226 HB -0.06 0.05 0.05 -0.04 4.32 4.32 1oweA1 THR 226 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 1oweA1 GLY 227 H -0.01 0.45 0.17 -0.55 8.43 8.49 1oweA1 GLY 227 HA2 0.09 0.32 0.90 -0.51 4.01 4.81 1oweA1 GLY 227 HA3 0.06 -0.05 0.17 -0.51 4.01 3.68 1oweA1 ILE 228 H 0.17 0.26 0.19 -0.55 8.25 8.32 1oweA1 ILE 228 HA 0.15 0.32 0.80 -0.75 4.18 4.70 1oweA1 ILE 228 HB 0.06 -0.13 0.11 -0.04 1.89 1.89 1oweA1 ILE 228 HG12 0.07 -0.11 -0.29 -0.04 1.49 1.12 1oweA1 ILE 228 HG13 0.04 0.04 -0.10 -0.04 1.21 1.15 1oweA1 ILE 228 HG23 0.05 0.09 -0.27 -0.04 0.93 0.75 1oweA1 ILE 228 HD13 0.09 0.10 -0.15 -0.04 0.88 0.88 1oweA1 VAL 229 H 0.19 0.73 0.06 -0.55 8.24 8.67 1oweA1 VAL 229 HA -0.25 0.02 0.34 -0.75 4.13 3.49 1oweA1 VAL 229 HB 0.06 -0.07 -0.00 -0.04 2.12 2.07 1oweA1 VAL 229 HG13 -0.11 -0.02 -0.31 -0.04 0.97 0.49 1oweA1 VAL 229 HG23 0.23 0.05 -0.15 -0.04 0.95 1.04 1oweA1 SER 230 H -0.35 0.39 0.43 -0.55 8.46 8.39 1oweA1 SER 230 HA 0.12 0.15 1.10 -0.75 4.49 5.10 1oweA1 SER 230 HB2 0.07 -0.07 0.02 -0.04 3.95 3.92 1oweA1 SER 230 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 1oweA1 TRP 231 H -0.33 0.48 0.36 -0.55 7.97 7.93 1oweA1 TRP 231 HA -0.26 0.13 0.44 -0.75 4.62 4.17 1oweA1 TRP 231 HB2 -0.28 0.08 0.17 -0.04 3.23 3.17 1oweA1 TRP 231 HB3 -0.58 0.09 0.01 -0.04 3.23 2.71 1oweA1 TRP 231 HD1 -0.16 -0.01 -0.13 -0.04 7.22 6.88 1oweA1 TRP 231 HE1 -0.13 0.06 -0.00 -0.04 10.20 10.09 1oweA1 TRP 231 HE3 -0.30 0.04 -0.31 -0.04 7.59 6.98 1oweA1 TRP 231 HZ2 -0.16 0.02 -0.14 -0.04 7.44 7.12 1oweA1 TRP 231 HZ3 -1.09 0.03 -0.21 -0.04 7.13 5.82 1oweA1 TRP 231 HH2 -0.54 0.02 -0.23 -0.04 7.19 6.40 1oweA1 GLY 232 H 0.24 0.35 0.16 -0.55 8.43 8.64 1oweA1 GLY 232 HA2 -0.01 0.05 0.24 -0.51 4.01 3.79 1oweA1 GLY 232 HA3 0.02 0.13 0.50 -0.51 4.01 4.15 1oweA1 ARG 233 H 0.38 0.19 0.04 -0.55 8.46 8.51 1oweA1 ARG 233 HA 0.14 0.07 0.87 -0.75 4.34 4.67 1oweA1 ARG 233 HB2 0.31 -0.02 0.07 -0.04 1.90 2.22 1oweA1 ARG 233 HB3 0.27 0.04 0.14 -0.04 1.80 2.21 1oweA1 ARG 233 HG2 0.07 0.05 -0.05 -0.04 1.67 1.70 1oweA1 ARG 233 HG3 0.06 -0.02 -0.33 -0.04 1.67 1.33 1oweA1 ARG 233 HD2 0.10 -0.01 0.00 -0.04 3.22 3.27 1oweA1 ARG 233 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 1oweA1 GLY 234 H 0.07 0.13 0.08 -0.55 8.43 8.16 1oweA1 GLY 234 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1oweA1 GLY 234 HA3 0.03 0.08 0.47 -0.51 4.01 4.08 1oweA1 CYS 235 H 0.03 0.16 0.09 -0.55 8.50 8.24 1oweA1 CYS 235 HA 0.05 0.23 0.61 -0.75 4.58 4.71 1oweA1 CYS 235 HB2 0.03 -0.09 0.00 -0.04 2.97 2.87 1oweA1 CYS 235 HB3 0.03 0.12 -0.13 -0.04 2.97 2.95 1oweA1 ALA 236 H 0.09 0.18 -0.03 -0.55 8.40 8.09 1oweA1 ALA 236 HA 0.16 -0.03 0.12 -0.75 4.34 3.84 1oweA1 ALA 236 HB3 0.07 0.09 -0.12 -0.04 1.41 1.41 1oweA1 LEU 237 H 0.05 0.13 -0.31 -0.55 8.37 7.69 1oweA1 LEU 237 HA -0.05 0.16 0.71 -0.75 4.35 4.42 1oweA1 LEU 237 HB2 -0.09 0.12 -0.03 -0.04 1.64 1.59 1oweA1 LEU 237 HB3 -0.14 0.02 -0.04 -0.04 1.64 1.44 1oweA1 LEU 237 HG 0.00 -0.12 -0.09 -0.04 1.64 1.39 1oweA1 LEU 237 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.78 1oweA1 LEU 237 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1oweA1 LYS 238 H -0.29 0.11 0.12 -0.55 8.42 7.81 1oweA1 LYS 238 HA -2.00 0.01 0.31 -0.75 4.32 1.89 1oweA1 LYS 238 HB2 -0.47 0.05 0.11 -0.04 1.87 1.52 1oweA1 LYS 238 HB3 -0.41 -0.01 0.15 -0.04 1.79 1.48 1oweA1 LYS 238 HG2 -0.59 0.04 -0.23 -0.04 1.46 0.63 1oweA1 LYS 238 HG3 -1.00 -0.04 0.02 -0.04 1.46 0.40 1oweA1 LYS 238 HD2 -0.15 0.02 0.00 -0.04 1.69 1.51 1oweA1 LYS 238 HD3 -0.21 -0.01 -0.01 -0.04 1.68 1.42 1oweA1 LYS 238 HE2 -0.19 0.00 -0.05 -0.04 2.99 2.70 1oweA1 LYS 238 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1oweA1 ASP 239 H -3.38 0.09 0.13 -0.55 8.40 4.69 1oweA1 ASP 239 HA -1.38 -0.08 0.23 -0.75 4.63 2.65 1oweA1 ASP 239 HB2 -0.61 0.22 0.00 -0.04 2.71 2.29 1oweA1 ASP 239 HB3 -1.06 0.00 0.08 -0.04 2.70 1.68 1oweA1 LYS 240 H -0.80 0.31 -0.40 -0.55 8.42 6.96 1oweA1 LYS 240 HA -0.51 0.20 0.98 -0.75 4.32 4.24 1oweA1 LYS 240 HB2 -0.13 -0.03 0.03 -0.04 1.87 1.70 1oweA1 LYS 240 HB3 0.03 -0.07 0.09 -0.04 1.79 1.80 1oweA1 LYS 240 HG2 -0.35 0.17 -0.42 -0.04 1.46 0.83 1oweA1 LYS 240 HG3 -0.11 -0.07 -0.12 -0.04 1.46 1.11 1oweA1 LYS 240 HD2 0.03 -0.16 -0.03 -0.04 1.69 1.49 1oweA1 LYS 240 HD3 -0.43 0.14 -0.04 -0.04 1.68 1.30 1oweA1 LYS 240 HE2 -0.25 0.12 -0.00 -0.04 2.99 2.81 1oweA1 LYS 240 HE3 -0.10 -0.15 -0.04 -0.04 2.99 2.65 1oweA1 PRO 241 HA 0.28 -0.01 0.43 -0.51 4.44 4.63 1oweA1 PRO 241 HB2 0.20 0.04 -0.03 -0.04 2.28 2.44 1oweA1 PRO 241 HB3 0.21 -0.04 -0.08 -0.04 2.02 2.07 1oweA1 PRO 241 HG2 0.35 -0.00 -0.04 -0.04 2.03 2.29 1oweA1 PRO 241 HG3 0.47 -0.02 -0.12 -0.04 2.03 2.32 1oweA1 PRO 241 HD2 -0.33 0.09 0.11 -0.04 3.68 3.51 1oweA1 PRO 241 HD3 -0.31 0.26 -0.36 -0.04 3.65 3.19 1oweA1 GLY 242 H 0.16 0.23 0.34 -0.55 8.43 8.62 1oweA1 GLY 242 HA2 -0.10 0.16 0.79 -0.51 4.01 4.36 1oweA1 GLY 242 HA3 0.02 -0.06 0.39 -0.51 4.01 3.85 1oweA1 VAL 243 H -0.56 0.78 0.38 -0.55 8.24 8.29 1oweA1 VAL 243 HA -0.22 0.26 1.02 -0.75 4.13 4.44 1oweA1 VAL 243 HB -2.09 -0.07 0.04 -0.04 2.12 -0.04 1oweA1 VAL 243 HG13 -0.50 -0.01 -0.14 -0.04 0.97 0.28 1oweA1 VAL 243 HG23 -1.23 0.03 -0.25 -0.04 0.95 -0.54 1oweA1 TYR 244 H 0.02 0.47 0.26 -0.55 8.29 8.49 1oweA1 TYR 244 HA -0.03 0.20 0.93 -0.75 4.56 4.91 1oweA1 TYR 244 HB2 -0.01 0.05 -0.03 -0.04 3.06 3.03 1oweA1 TYR 244 HB3 0.01 -0.07 -0.13 -0.04 2.98 2.74 1oweA1 TYR 244 HD2 -0.02 0.10 -0.43 -0.04 7.15 6.75 1oweA1 TYR 244 HE2 -0.00 0.07 -0.20 -0.04 6.85 6.68 1oweA1 THR 245 H 0.09 0.44 0.26 -0.55 8.28 8.52 1oweA1 THR 245 HA 0.14 0.05 0.60 -0.75 4.39 4.43 1oweA1 THR 245 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 1oweA1 THR 245 HG23 -0.10 -0.02 -0.21 -0.04 1.22 0.85 1oweA1 ARG 246 H 0.21 0.60 0.36 -0.55 8.46 9.07 1oweA1 ARG 246 HA 0.12 0.21 0.81 -0.75 4.34 4.73 1oweA1 ARG 246 HB2 0.09 0.01 -0.18 -0.04 1.90 1.78 1oweA1 ARG 246 HB3 0.12 0.03 0.14 -0.04 1.80 2.04 1oweA1 ARG 246 HG2 0.08 -0.25 -0.08 -0.04 1.67 1.38 1oweA1 ARG 246 HG3 0.07 0.07 -0.00 -0.04 1.67 1.77 1oweA1 ARG 246 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1oweA1 ARG 246 HD3 0.05 0.06 -0.10 -0.04 3.22 3.19 1oweA1 VAL 247 H 0.12 0.56 0.19 -0.55 8.24 8.55 1oweA1 VAL 247 HA 0.25 -0.02 0.15 -0.75 4.13 3.76 1oweA1 VAL 247 HB 0.07 0.15 0.07 -0.04 2.12 2.36 1oweA1 VAL 247 HG13 0.08 0.00 -0.10 -0.04 0.97 0.91 1oweA1 VAL 247 HG23 0.08 0.02 -0.19 -0.04 0.95 0.81 1oweA1 SER 248 H 0.08 0.15 -0.24 -0.55 8.46 7.91 1oweA1 SER 248 HA 0.02 0.12 0.21 -0.75 4.49 4.08 1oweA1 SER 248 HB2 -0.06 -0.09 -0.08 -0.04 3.95 3.68 1oweA1 SER 248 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.94 1oweA1 HIS 249 H 0.12 0.40 -0.26 -0.55 8.41 8.13 1oweA1 HIS 249 HA -0.16 0.05 0.50 -0.75 4.63 4.26 1oweA1 HIS 249 HB2 -0.19 -0.02 0.12 -0.04 3.26 3.14 1oweA1 HIS 249 HB3 -0.41 0.15 0.15 -0.04 3.20 3.05 1oweA1 HIS 249 HD2 -2.26 -0.01 -0.23 -0.04 6.97 4.43 1oweA1 HIS 249 HE1 -0.13 0.00 0.01 -0.04 7.75 7.59 1oweA1 PHE 250 H 0.23 0.42 -0.36 -0.55 8.34 8.07 1oweA1 PHE 250 HA 0.06 0.05 0.40 -0.75 4.62 4.38 1oweA1 PHE 250 HB2 0.09 0.17 0.04 -0.04 3.15 3.42 1oweA1 PHE 250 HB3 0.16 -0.06 0.06 -0.04 3.06 3.18 1oweA1 PHE 250 HD2 0.03 0.09 -0.09 -0.04 7.28 7.27 1oweA1 PHE 250 HE2 -0.17 0.02 -0.00 -0.04 7.38 7.19 1oweA1 PHE 250 HZ -0.15 -0.11 0.03 -0.04 7.32 7.05 1oweA1 LEU 251 H 0.02 0.33 -0.44 -0.55 8.37 7.73 1oweA1 LEU 251 HA 0.08 0.03 0.33 -0.75 4.35 4.04 1oweA1 LEU 251 HB2 -0.07 0.05 0.07 -0.04 1.64 1.65 1oweA1 LEU 251 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 1oweA1 LEU 251 HG -0.00 0.05 0.03 -0.04 1.64 1.68 1oweA1 LEU 251 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1oweA1 LEU 251 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1oweA1 PRO 252 HA 0.00 0.08 0.46 -0.51 4.44 4.47 1oweA1 PRO 252 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 1oweA1 PRO 252 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1oweA1 PRO 252 HG2 -0.09 0.06 0.07 -0.04 2.03 2.02 1oweA1 PRO 252 HG3 -0.06 0.02 0.04 -0.04 2.03 1.99 1oweA1 PRO 252 HD2 -0.09 0.20 -0.00 -0.04 3.68 3.74 1oweA1 PRO 252 HD3 -0.10 0.10 0.06 -0.04 3.65 3.67 1oweA1 TRP 253 H 0.31 0.16 -0.18 -0.55 7.97 7.71 1oweA1 TRP 253 HA 0.13 0.04 0.36 -0.75 4.62 4.39 1oweA1 TRP 253 HB2 0.25 -0.05 0.06 -0.04 3.23 3.46 1oweA1 TRP 253 HB3 0.28 0.12 0.07 -0.04 3.23 3.66 1oweA1 TRP 253 HD1 -0.02 -0.01 -0.00 -0.04 7.22 7.15 1oweA1 TRP 253 HE1 -0.70 -0.05 0.01 -0.04 10.20 9.41 1oweA1 TRP 253 HE3 0.05 0.08 -0.30 -0.04 7.59 7.38 1oweA1 TRP 253 HZ2 -0.36 0.04 -0.39 -0.04 7.44 6.69 1oweA1 TRP 253 HZ3 -0.07 0.01 -0.27 -0.04 7.13 6.76 1oweA1 TRP 253 HH2 -0.12 -0.03 -0.25 -0.04 7.19 6.76 1oweA1 ILE 254 H 0.36 0.65 -0.08 -0.55 8.25 8.63 1oweA1 ILE 254 HA -0.10 0.01 0.29 -0.75 4.18 3.63 1oweA1 ILE 254 HB 0.09 0.07 0.07 -0.04 1.89 2.08 1oweA1 ILE 254 HG12 0.31 -0.04 -0.08 -0.04 1.49 1.64 1oweA1 ILE 254 HG13 0.54 0.02 -0.06 -0.04 1.21 1.67 1oweA1 ILE 254 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1oweA1 ILE 254 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 1oweA1 ARG 255 H -0.03 0.49 -0.14 -0.55 8.46 8.23 1oweA1 ARG 255 HA -0.17 -0.01 0.34 -0.75 4.34 3.75 1oweA1 ARG 255 HB2 -0.07 -0.04 0.08 -0.04 1.90 1.83 1oweA1 ARG 255 HB3 -0.06 0.07 0.16 -0.04 1.80 1.93 1oweA1 ARG 255 HG2 -0.10 0.06 -0.37 -0.04 1.67 1.22 1oweA1 ARG 255 HG3 -0.08 -0.04 -0.02 -0.04 1.67 1.49 1oweA1 ARG 255 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1oweA1 ARG 255 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.12 1oweA1 SER 256 H -0.13 0.54 -0.07 -0.55 8.46 8.25 1oweA1 SER 256 HA -0.20 0.02 0.49 -0.75 4.49 4.04 1oweA1 SER 256 HB2 -0.14 -0.08 0.11 -0.04 3.95 3.80 1oweA1 SER 256 HB3 -0.17 0.14 0.21 -0.04 3.93 4.07 1oweA1 HIS 257 H -0.41 0.42 -0.33 -0.55 8.41 7.54 1oweA1 HIS 257 HA -0.38 0.10 0.67 -0.75 4.63 4.26 1oweA1 HIS 257 HB2 -1.12 0.09 0.00 -0.04 3.26 2.19 1oweA1 HIS 257 HB3 -0.69 -0.10 0.06 -0.04 3.20 2.42 1oweA1 HIS 257 HD2 -0.30 -0.01 0.00 -0.04 6.97 6.62 1oweA1 HIS 257 HE1 -0.19 -0.08 -0.02 -0.04 7.75 7.42 1oweA1 THR 258 H -0.43 0.29 -0.39 -0.55 8.28 7.21 1oweA1 THR 258 HA -1.12 0.17 0.73 -0.75 4.39 3.42 1oweA1 THR 258 HB -0.94 -0.09 0.01 -0.04 4.32 3.26 1oweA1 THR 258 HG23 -1.26 -0.00 -0.13 -0.04 1.22 -0.21