============================================================================= 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. TYR 18 0.840 38.298 5.312 5.704 -99.200 -91.000 TYR 21 0.840 29.205 12.539 4.162 -99.200 -91.000 TYR 40 0.840 43.166 5.383 8.771 -99.200 -91.000 HIS 42 0.900 36.949 6.762 15.772 -99.200 -91.000 TYR 49 0.840 27.629 8.865 7.112 -99.200 -91.000 PHE 70 1.000 34.990 4.319 20.018 -99.200 -91.000 TRP 76 1.040 17.986 10.440 8.724 -99.200 -91.000 TRP6 76 1.020 19.727 12.007 8.458 -99.200 -91.000 HIS 80 0.900 15.763 13.110 16.332 -99.200 -91.000 TYR 104 0.840 22.724 4.780 17.825 -99.200 -91.000 HIS 107 0.900 24.157 12.082 11.126 -99.200 -91.000 TRP 108 1.040 21.963 16.245 10.910 -99.200 -91.000 TRP6 108 1.020 22.969 18.363 10.549 -99.200 -91.000 TYR 116 0.840 16.755 19.537 21.169 -99.200 -91.000 HIS 118 0.900 10.847 10.136 23.145 -99.200 -91.000 TRP 120 1.040 20.775 12.842 26.417 -99.200 -91.000 TRP6 120 1.020 22.669 11.936 25.325 -99.200 -91.000 HIS 140 0.900 22.211 17.444 19.577 -99.200 -91.000 HIS 144 0.900 20.257 22.413 19.303 -99.200 -91.000 HIS 164 0.900 35.892 24.137 8.316 -99.200 -91.000 TYR 167 0.840 30.977 27.001 11.323 -99.200 -91.000 TRP 175 1.040 27.598 24.063 27.406 -99.200 -91.000 TRP6 175 1.020 27.271 21.725 27.479 -99.200 -91.000 HIS 179 0.900 28.848 22.237 30.539 -99.200 -91.000 TRP 186 1.040 30.069 17.194 11.255 -99.200 -91.000 TRP6 186 1.020 29.527 18.368 9.265 -99.200 -91.000 TYR 194 0.840 37.978 26.321 3.998 -99.200 -91.000 PHE 197 1.000 44.360 20.326 2.346 -99.200 -91.000 HIS 209 0.900 56.412 21.180 12.996 -99.200 -91.000 TRP 220 1.040 44.358 24.291 14.635 -99.200 -91.000 TRP6 220 1.020 42.107 23.976 13.967 -99.200 -91.000 HIS 221 0.900 40.327 19.546 13.110 -99.200 -91.000 PHE 226 1.000 38.827 20.730 18.816 -99.200 -91.000 PHE 229 1.000 35.107 11.720 13.157 -99.200 -91.000 HIS 237 0.900 45.065 12.348 -0.475 -99.200 -91.000 PHE 245 1.000 48.238 10.106 15.834 -99.200 -91.000 PHE 247 1.000 52.950 16.615 12.502 -99.200 -91.000 HIS 272 0.900 22.899 26.628 12.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9hA1 THR 2 HA -0.08 -0.07 0.21 -0.75 4.39 3.70 1m9hA1 THR 2 HB -0.06 -0.03 0.02 -0.04 4.32 4.21 1m9hA1 THR 2 HG23 -0.09 -0.01 -0.17 -0.04 1.22 0.91 1m9hA1 VAL 3 H -0.16 0.16 0.09 -0.55 8.24 7.78 1m9hA1 VAL 3 HA -0.95 0.23 1.05 -0.75 4.13 3.71 1m9hA1 VAL 3 HB -0.13 -0.05 0.20 -0.04 2.12 2.10 1m9hA1 VAL 3 HG13 -0.16 0.07 0.01 -0.04 0.97 0.85 1m9hA1 VAL 3 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.76 1m9hA1 PRO 4 HA -0.15 0.05 0.49 -0.51 4.44 4.33 1m9hA1 PRO 4 HB2 -0.08 0.10 -0.01 -0.04 2.28 2.25 1m9hA1 PRO 4 HB3 -0.12 0.01 0.11 -0.04 2.02 1.98 1m9hA1 PRO 4 HG2 -0.11 0.01 0.05 -0.04 2.03 1.94 1m9hA1 PRO 4 HG3 -0.14 0.07 0.08 -0.04 2.03 2.00 1m9hA1 PRO 4 HD2 -2.04 0.05 0.24 -0.04 3.68 1.89 1m9hA1 PRO 4 HD3 -1.25 0.28 0.17 -0.04 3.65 2.81 1m9hA1 SER 5 H -0.06 0.14 0.20 -0.55 8.46 8.20 1m9hA1 SER 5 HA -0.03 0.06 1.00 -0.75 4.49 4.77 1m9hA1 SER 5 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.81 1m9hA1 SER 5 HB3 -0.01 0.00 -0.17 -0.04 3.93 3.70 1m9hA1 ILE 6 H -0.02 0.73 0.33 -0.55 8.25 8.75 1m9hA1 ILE 6 HA -0.00 0.18 0.94 -0.75 4.18 4.54 1m9hA1 ILE 6 HB 0.01 0.02 0.09 -0.04 1.89 1.97 1m9hA1 ILE 6 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 1m9hA1 ILE 6 HG13 0.01 -0.07 -0.25 -0.04 1.21 0.86 1m9hA1 ILE 6 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 1m9hA1 ILE 6 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 1m9hA1 VAL 7 H 0.01 0.17 0.13 -0.55 8.24 8.00 1m9hA1 VAL 7 HA 0.02 0.20 0.97 -0.75 4.13 4.57 1m9hA1 VAL 7 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 1m9hA1 VAL 7 HG13 0.02 0.07 -0.17 -0.04 0.97 0.85 1m9hA1 VAL 7 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1m9hA1 LEU 8 H 0.04 0.85 0.24 -0.55 8.37 8.95 1m9hA1 LEU 8 HA 0.04 0.18 0.61 -0.75 4.35 4.43 1m9hA1 LEU 8 HB2 0.07 -0.11 0.09 -0.04 1.64 1.65 1m9hA1 LEU 8 HB3 0.07 -0.07 0.17 -0.04 1.64 1.77 1m9hA1 LEU 8 HG 0.05 0.14 -0.12 -0.04 1.64 1.67 1m9hA1 LEU 8 HD13 0.14 -0.03 -0.19 -0.04 0.93 0.80 1m9hA1 LEU 8 HD23 0.05 0.02 -0.15 -0.04 0.89 0.76 1m9hA1 ASN 9 H 0.05 0.26 0.27 -0.55 8.53 8.56 1m9hA1 ASN 9 HA 0.03 0.10 0.43 -0.75 4.76 4.57 1m9hA1 ASN 9 HB2 0.04 -0.02 0.15 -0.04 2.88 3.00 1m9hA1 ASN 9 HB3 0.04 0.34 0.23 -0.04 2.79 3.35 1m9hA1 ASN 9 HD21 0.11 0.14 -0.39 -0.04 7.03 6.84 1m9hA1 ASN 9 HD22 0.07 0.07 -0.11 -0.04 7.74 7.73 1m9hA1 ASP 10 H 0.06 -0.06 -0.49 -0.55 8.40 7.36 1m9hA1 ASP 10 HA 0.04 0.25 0.85 -0.75 4.63 5.02 1m9hA1 ASP 10 HB2 0.04 0.07 0.18 -0.04 2.71 2.96 1m9hA1 ASP 10 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 1m9hA1 GLY 11 H 0.04 0.70 -0.25 -0.55 8.43 8.37 1m9hA1 GLY 11 HA2 0.02 0.04 0.29 -0.51 4.01 3.86 1m9hA1 GLY 11 HA3 0.02 0.10 0.50 -0.51 4.01 4.13 1m9hA1 ASN 12 H 0.05 -0.04 -0.44 -0.55 8.53 7.55 1m9hA1 ASN 12 HA 0.05 0.15 0.61 -0.75 4.76 4.82 1m9hA1 ASN 12 HB2 0.10 -0.11 -0.02 -0.04 2.88 2.81 1m9hA1 ASN 12 HB3 0.12 0.09 0.04 -0.04 2.79 3.00 1m9hA1 ASN 12 HD21 0.01 0.11 -0.04 -0.04 7.03 7.07 1m9hA1 ASN 12 HD22 0.04 -0.08 -0.19 -0.04 7.74 7.47 1m9hA1 SER 13 H 0.10 0.15 0.18 -0.55 8.46 8.35 1m9hA1 SER 13 HA 0.04 0.30 1.24 -0.75 4.49 5.31 1m9hA1 SER 13 HB2 0.02 0.01 -0.08 -0.04 3.95 3.86 1m9hA1 SER 13 HB3 0.03 -0.00 -0.11 -0.04 3.93 3.81 1m9hA1 ILE 14 H -0.05 0.67 0.29 -0.55 8.25 8.61 1m9hA1 ILE 14 HA -0.50 0.18 0.73 -0.75 4.18 3.83 1m9hA1 ILE 14 HB -0.47 -0.03 -0.31 -0.04 1.89 1.05 1m9hA1 ILE 14 HG12 -0.48 0.26 -0.29 -0.04 1.49 0.93 1m9hA1 ILE 14 HG13 -2.32 -0.02 -0.07 -0.04 1.21 -1.25 1m9hA1 ILE 14 HG23 -0.09 0.02 -0.17 -0.04 0.93 0.65 1m9hA1 ILE 14 HD13 -0.34 -0.04 -0.24 -0.04 0.88 0.22 1m9hA1 PRO 15 HA -0.01 0.12 0.53 -0.51 4.44 4.56 1m9hA1 PRO 15 HB2 0.17 0.10 0.06 -0.04 2.28 2.57 1m9hA1 PRO 15 HB3 0.04 0.14 0.07 -0.04 2.02 2.23 1m9hA1 PRO 15 HG2 0.16 -0.08 -0.00 -0.04 2.03 2.08 1m9hA1 PRO 15 HG3 0.08 0.12 -0.03 -0.04 2.03 2.17 1m9hA1 PRO 15 HD2 -0.56 0.02 0.13 -0.04 3.68 3.24 1m9hA1 PRO 15 HD3 -0.03 0.19 0.01 -0.04 3.65 3.78 1m9hA1 GLN 16 H 0.01 0.75 0.45 -0.55 8.47 9.15 1m9hA1 GLN 16 HA 0.11 0.00 0.36 -0.75 4.36 4.08 1m9hA1 GLN 16 HB2 0.06 0.00 -0.03 -0.04 2.15 2.14 1m9hA1 GLN 16 HB3 0.18 0.00 -0.00 -0.04 2.02 2.16 1m9hA1 GLN 16 HG2 0.11 0.02 0.13 -0.04 2.40 2.63 1m9hA1 GLN 16 HG3 0.08 -0.06 -0.10 -0.04 2.39 2.26 1m9hA1 GLN 16 HE21 -0.02 0.20 0.09 -0.04 6.97 7.20 1m9hA1 GLN 16 HE22 0.03 0.28 -0.20 -0.04 7.69 7.76 1m9hA1 LEU 17 H 0.14 0.17 -0.23 -0.55 8.37 7.91 1m9hA1 LEU 17 HA 0.17 0.32 1.12 -0.75 4.35 5.21 1m9hA1 LEU 17 HB2 0.33 -0.02 -0.02 -0.04 1.64 1.89 1m9hA1 LEU 17 HB3 0.31 -0.02 0.06 -0.04 1.64 1.95 1m9hA1 LEU 17 HG 0.24 0.09 0.07 -0.04 1.64 1.99 1m9hA1 LEU 17 HD13 0.12 -0.03 -0.01 -0.04 0.93 0.97 1m9hA1 LEU 17 HD23 0.22 -0.02 -0.18 -0.04 0.89 0.87 1m9hA1 GLY 18 H 0.15 0.61 0.49 -0.55 8.43 9.14 1m9hA1 GLY 18 HA2 0.26 0.09 0.91 -0.51 4.01 4.76 1m9hA1 GLY 18 HA3 -0.35 -0.03 0.27 -0.51 4.01 3.39 1m9hA1 TYR 19 H 0.24 0.88 0.35 -0.55 8.29 9.21 1m9hA1 TYR 19 HA -0.00 0.24 0.93 -0.75 4.56 4.97 1m9hA1 TYR 19 HB2 -0.48 0.02 -0.04 -0.04 3.06 2.52 1m9hA1 TYR 19 HB3 -0.04 -0.03 0.12 -0.04 2.98 2.99 1m9hA1 TYR 19 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.84 1m9hA1 TYR 19 HE2 -0.07 -0.04 -0.08 -0.04 6.85 6.62 1m9hA1 GLY 20 H -0.12 0.42 -0.04 -0.55 8.43 8.15 1m9hA1 GLY 20 HA2 0.00 0.11 0.87 -0.51 4.01 4.48 1m9hA1 GLY 20 HA3 0.09 0.08 0.35 -0.51 4.01 4.02 1m9hA1 VAL 21 H 0.01 0.73 0.30 -0.55 8.24 8.72 1m9hA1 VAL 21 HA -0.28 0.28 0.99 -0.75 4.13 4.36 1m9hA1 VAL 21 HB -0.00 -0.05 0.16 -0.04 2.12 2.18 1m9hA1 VAL 21 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 1m9hA1 VAL 21 HG23 0.13 0.04 -0.02 -0.04 0.95 1.05 1m9hA1 TYR 22 H -0.05 0.10 -0.30 -0.55 8.29 7.49 1m9hA1 TYR 22 HA -1.25 0.02 0.48 -0.75 4.56 3.05 1m9hA1 TYR 22 HB2 -0.64 0.00 0.02 -0.04 3.06 2.40 1m9hA1 TYR 22 HB3 -0.24 0.02 0.02 -0.04 2.98 2.74 1m9hA1 TYR 22 HD2 -0.68 -0.04 -0.02 -0.04 7.15 6.37 1m9hA1 TYR 22 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.70 1m9hA1 LYS 23 H -0.72 0.12 0.12 -0.55 8.42 7.38 1m9hA1 LYS 23 HA -0.57 0.00 0.30 -0.75 4.32 3.30 1m9hA1 LYS 23 HB2 -0.45 0.25 0.12 -0.04 1.87 1.74 1m9hA1 LYS 23 HB3 -0.37 -0.02 0.08 -0.04 1.79 1.44 1m9hA1 LYS 23 HG2 -2.72 -0.15 -0.43 -0.04 1.46 -1.88 1m9hA1 LYS 23 HG3 -0.55 0.01 -0.13 -0.04 1.46 0.75 1m9hA1 LYS 23 HD2 -0.54 0.03 0.03 -0.04 1.69 1.16 1m9hA1 LYS 23 HD3 -0.83 -0.04 -0.05 -0.04 1.68 0.72 1m9hA1 LYS 23 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 1m9hA1 LYS 23 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.78 1m9hA1 VAL 24 H -0.23 0.38 -0.76 -0.55 8.24 7.09 1m9hA1 VAL 24 HA -0.09 0.11 0.56 -0.75 4.13 3.96 1m9hA1 VAL 24 HB -0.03 0.01 0.04 -0.04 2.12 2.09 1m9hA1 VAL 24 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 1m9hA1 VAL 24 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 1m9hA1 PRO 25 HA -0.04 0.17 0.46 -0.51 4.44 4.52 1m9hA1 PRO 25 HB2 -0.01 -0.16 -0.01 -0.04 2.28 2.06 1m9hA1 PRO 25 HB3 -0.02 0.07 0.12 -0.04 2.02 2.14 1m9hA1 PRO 25 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.04 1m9hA1 PRO 25 HG3 -0.04 0.08 0.09 -0.04 2.03 2.13 1m9hA1 PRO 25 HD2 -0.03 0.02 0.21 -0.04 3.68 3.83 1m9hA1 PRO 25 HD3 -0.07 0.38 0.28 -0.04 3.65 4.20 1m9hA1 PRO 26 HA 0.02 0.04 0.49 -0.51 4.44 4.48 1m9hA1 PRO 26 HB2 0.01 -0.02 0.12 -0.04 2.28 2.34 1m9hA1 PRO 26 HB3 0.02 0.20 0.27 -0.04 2.02 2.46 1m9hA1 PRO 26 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.13 1m9hA1 PRO 26 HG3 0.01 0.21 0.11 -0.04 2.03 2.32 1m9hA1 PRO 26 HD2 -0.02 0.04 0.26 -0.04 3.68 3.93 1m9hA1 PRO 26 HD3 -0.02 0.30 0.22 -0.04 3.65 4.12 1m9hA1 ALA 27 H -0.00 0.15 -0.14 -0.55 8.40 7.86 1m9hA1 ALA 27 HA 0.01 0.11 0.44 -0.75 4.34 4.14 1m9hA1 ALA 27 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1m9hA1 ASP 28 H 0.00 0.48 -0.58 -0.55 8.40 7.76 1m9hA1 ASP 28 HA 0.01 0.23 1.05 -0.75 4.63 5.17 1m9hA1 ASP 28 HB2 0.00 0.11 0.00 -0.04 2.71 2.78 1m9hA1 ASP 28 HB3 0.01 -0.05 0.12 -0.04 2.70 2.73 1m9hA1 THR 29 H 0.02 0.37 -0.04 -0.55 8.28 8.08 1m9hA1 THR 29 HA 0.05 0.03 0.29 -0.75 4.39 4.02 1m9hA1 THR 29 HB 0.04 -0.00 0.14 -0.04 4.32 4.46 1m9hA1 THR 29 HG23 0.08 0.01 -0.12 -0.04 1.22 1.14 1m9hA1 GLN 30 H 0.03 0.17 -0.21 -0.55 8.47 7.91 1m9hA1 GLN 30 HA 0.04 0.20 0.34 -0.75 4.36 4.19 1m9hA1 GLN 30 HB2 0.02 -0.01 0.11 -0.04 2.15 2.24 1m9hA1 GLN 30 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1m9hA1 GLN 30 HG2 0.02 -0.01 -0.30 -0.04 2.40 2.06 1m9hA1 GLN 30 HG3 0.02 0.04 -0.09 -0.04 2.39 2.32 1m9hA1 GLN 30 HE21 0.01 0.01 -0.09 -0.04 6.97 6.87 1m9hA1 GLN 30 HE22 0.01 0.04 -0.14 -0.04 7.69 7.56 1m9hA1 ARG 31 H 0.02 0.14 -0.23 -0.55 8.46 7.84 1m9hA1 ARG 31 HA 0.01 0.09 0.42 -0.75 4.34 4.11 1m9hA1 ALA 32 H 0.03 0.46 -0.08 -0.55 8.40 8.26 1m9hA1 ALA 32 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1m9hA1 ALA 32 HB3 0.14 0.02 0.07 -0.04 1.41 1.59 1m9hA1 VAL 33 H 0.07 0.66 -0.14 -0.55 8.24 8.27 1m9hA1 VAL 33 HA -0.02 0.01 0.44 -0.75 4.13 3.80 1m9hA1 VAL 33 HB 0.06 0.11 0.08 -0.04 2.12 2.34 1m9hA1 VAL 33 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 1m9hA1 VAL 33 HG23 0.17 0.00 -0.03 -0.04 0.95 1.05 1m9hA1 GLU 34 H 0.01 0.52 -0.17 -0.55 8.60 8.42 1m9hA1 GLU 34 HA 0.01 0.08 0.44 -0.75 4.29 4.07 1m9hA1 GLU 34 HB2 0.00 0.07 0.20 -0.04 2.09 2.31 1m9hA1 GLU 34 HB3 0.00 -0.06 0.02 -0.04 1.99 1.92 1m9hA1 GLU 34 HG2 0.02 0.07 0.06 -0.04 2.34 2.44 1m9hA1 GLU 34 HG3 0.02 -0.01 0.12 -0.04 2.34 2.43 1m9hA1 GLU 35 H -0.05 0.50 -0.26 -0.55 8.60 8.25 1m9hA1 GLU 35 HA -0.02 0.05 0.51 -0.75 4.29 4.06 1m9hA1 GLU 35 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 1m9hA1 GLU 35 HB3 -0.10 0.14 0.12 -0.04 1.99 2.11 1m9hA1 GLU 35 HG2 -0.06 -0.01 -0.20 -0.04 2.34 2.03 1m9hA1 GLU 35 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 1m9hA1 ALA 36 H -0.24 0.49 -0.04 -0.55 8.40 8.06 1m9hA1 ALA 36 HA -0.17 0.00 0.41 -0.75 4.34 3.83 1m9hA1 ALA 36 HB3 -0.78 0.02 0.06 -0.04 1.41 0.67 1m9hA1 LEU 37 H -0.03 0.65 -0.17 -0.55 8.37 8.28 1m9hA1 LEU 37 HA 0.10 0.28 0.34 -0.75 4.35 4.31 1m9hA1 LEU 37 HB2 0.02 0.06 0.18 -0.04 1.64 1.85 1m9hA1 LEU 37 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 1m9hA1 LEU 37 HG 0.05 0.09 -0.02 -0.04 1.64 1.72 1m9hA1 LEU 37 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.76 1m9hA1 LEU 37 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 1m9hA1 GLU 38 H 0.02 0.44 -0.29 -0.55 8.60 8.23 1m9hA1 GLU 38 HA 0.03 0.01 0.43 -0.75 4.29 4.00 1m9hA1 GLU 38 HB2 0.01 0.04 0.15 -0.04 2.09 2.26 1m9hA1 GLU 38 HB3 0.01 0.03 0.17 -0.04 1.99 2.16 1m9hA1 GLU 38 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1m9hA1 GLU 38 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1m9hA1 VAL 39 H 0.07 0.53 -0.23 -0.55 8.24 8.06 1m9hA1 VAL 39 HA 0.05 -0.03 0.39 -0.75 4.13 3.79 1m9hA1 VAL 39 HB 0.25 0.03 0.14 -0.04 2.12 2.50 1m9hA1 VAL 39 HG13 0.10 -0.03 -0.15 -0.04 0.97 0.85 1m9hA1 VAL 39 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96 1m9hA1 GLY 40 H 0.10 0.37 -0.46 -0.55 8.43 7.88 1m9hA1 GLY 40 HA2 0.03 0.02 0.24 -0.51 4.01 3.79 1m9hA1 GLY 40 HA3 -0.02 0.13 0.85 -0.51 4.01 4.46 1m9hA1 TYR 41 H 0.27 0.43 0.02 -0.55 8.29 8.45 1m9hA1 TYR 41 HA 0.08 0.06 0.43 -0.75 4.56 4.37 1m9hA1 TYR 41 HB2 0.01 -0.09 -0.27 -0.04 3.06 2.67 1m9hA1 TYR 41 HB3 0.12 -0.05 -0.10 -0.04 2.98 2.91 1m9hA1 TYR 41 HD2 0.07 0.05 -0.13 -0.04 7.15 7.10 1m9hA1 TYR 41 HE2 0.10 0.01 -0.20 -0.04 6.85 6.71 1m9hA1 ARG 42 H 0.21 -0.01 0.26 -0.55 8.46 8.36 1m9hA1 ARG 42 HA 0.15 0.18 0.81 -0.75 4.34 4.73 1m9hA1 ARG 42 HB2 0.11 -0.03 0.12 -0.04 1.90 2.05 1m9hA1 ARG 42 HB3 0.12 0.15 0.22 -0.04 1.80 2.25 1m9hA1 ARG 42 HG2 0.06 0.17 -0.28 -0.04 1.67 1.58 1m9hA1 ARG 42 HG3 0.05 -0.02 0.03 -0.04 1.67 1.70 1m9hA1 ARG 42 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.21 1m9hA1 ARG 42 HD3 0.09 0.12 0.09 -0.04 3.22 3.48 1m9hA1 HIS 43 H 0.32 0.01 0.26 -0.55 8.41 8.45 1m9hA1 HIS 43 HA 0.24 0.31 1.03 -0.75 4.63 5.45 1m9hA1 HIS 43 HB2 0.08 0.05 0.09 -0.04 3.26 3.44 1m9hA1 HIS 43 HB3 0.16 0.07 0.24 -0.04 3.20 3.63 1m9hA1 HIS 43 HD2 0.13 0.07 -0.63 -0.04 6.97 6.50 1m9hA1 HIS 43 HE1 -0.03 -0.03 -0.28 -0.04 7.75 7.36 1m9hA1 ILE 44 H 0.34 0.80 0.36 -0.55 8.25 9.21 1m9hA1 ILE 44 HA 0.25 0.25 1.01 -0.75 4.18 4.93 1m9hA1 ILE 44 HB 0.16 -0.06 0.09 -0.04 1.89 2.04 1m9hA1 ILE 44 HG12 0.18 0.10 -0.24 -0.04 1.49 1.49 1m9hA1 ILE 44 HG13 0.15 0.00 -0.12 -0.04 1.21 1.20 1m9hA1 ILE 44 HG23 0.17 -0.02 -0.13 -0.04 0.93 0.91 1m9hA1 ILE 44 HD13 0.24 0.03 -0.42 -0.04 0.88 0.70 1m9hA1 ASP 45 H 0.09 0.84 0.28 -0.55 8.40 9.07 1m9hA1 ASP 45 HA 0.06 0.20 1.09 -0.75 4.63 5.22 1m9hA1 ASP 45 HB2 -0.32 0.06 -0.21 -0.04 2.71 2.20 1m9hA1 ASP 45 HB3 -0.14 -0.07 0.02 -0.04 2.70 2.48 1m9hA1 THR 46 H 0.05 0.83 0.28 -0.55 8.28 8.89 1m9hA1 THR 46 HA 0.31 0.10 0.86 -0.75 4.39 4.91 1m9hA1 THR 46 HB 0.14 0.08 -0.12 -0.04 4.32 4.38 1m9hA1 THR 46 HG23 0.06 0.02 -0.09 -0.04 1.22 1.17 1m9hA1 ALA 47 H -0.04 0.26 0.14 -0.55 8.40 8.21 1m9hA1 ALA 47 HA -0.19 -0.10 0.62 -0.75 4.34 3.91 1m9hA1 ALA 47 HB3 -1.08 0.06 -0.08 -0.04 1.41 0.27 1m9hA1 ALA 48 H -0.00 0.38 0.27 -0.55 8.40 8.51 1m9hA1 ALA 48 HA 0.01 0.08 0.51 -0.75 4.34 4.18 1m9hA1 ALA 48 HB3 0.10 0.04 0.17 -0.04 1.41 1.68 1m9hA1 ILE 49 H -0.09 0.08 -0.10 -0.55 8.25 7.59 1m9hA1 ILE 49 HA -0.39 0.14 0.39 -0.75 4.18 3.58 1m9hA1 ILE 49 HB -1.20 -0.08 0.08 -0.04 1.89 0.65 1m9hA1 ILE 49 HG12 -1.75 -0.00 -0.01 -0.04 1.49 -0.32 1m9hA1 ILE 49 HG13 -0.58 0.08 0.01 -0.04 1.21 0.68 1m9hA1 ILE 49 HG23 -0.34 0.00 -0.14 -0.04 0.93 0.41 1m9hA1 ILE 49 HD13 -1.24 0.00 0.04 -0.04 0.88 -0.36 1m9hA1 TYR 50 H -0.16 0.07 -0.56 -0.55 8.29 7.09 1m9hA1 TYR 50 HA 0.00 0.08 0.36 -0.75 4.56 4.25 1m9hA1 TYR 50 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 1m9hA1 TYR 50 HB3 0.05 0.12 0.07 -0.04 2.98 3.19 1m9hA1 TYR 50 HD2 0.08 0.02 -0.15 -0.04 7.15 7.05 1m9hA1 TYR 50 HE2 -0.04 0.08 -0.20 -0.04 6.85 6.65 1m9hA1 GLY 51 H 0.02 0.40 -0.41 -0.55 8.43 7.90 1m9hA1 GLY 51 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 1m9hA1 GLY 51 HA3 0.01 0.09 0.38 -0.51 4.01 3.98 1m9hA1 ASN 52 H 0.10 0.05 -0.27 -0.55 8.53 7.86 1m9hA1 ASN 52 HA 0.04 0.19 0.93 -0.75 4.76 5.17 1m9hA1 ASN 52 HB2 0.05 -0.09 0.16 -0.04 2.88 2.97 1m9hA1 ASN 52 HB3 0.05 0.17 -0.11 -0.04 2.79 2.85 1m9hA1 ASN 52 HD21 0.04 0.18 0.05 -0.04 7.03 7.26 1m9hA1 ASN 52 HD22 0.01 0.36 -0.00 -0.04 7.74 8.07 1m9hA1 GLU 53 H 0.05 0.15 -0.02 -0.55 8.60 8.23 1m9hA1 GLU 53 HA 0.06 0.09 0.35 -0.75 4.29 4.03 1m9hA1 GLU 53 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1m9hA1 GLU 53 HB3 0.03 0.14 -0.08 -0.04 1.99 2.04 1m9hA1 GLU 53 HG2 0.04 0.06 -0.09 -0.04 2.34 2.31 1m9hA1 GLU 53 HG3 0.04 -0.09 -0.09 -0.04 2.34 2.16 1m9hA1 GLU 54 H 0.03 0.05 -0.26 -0.55 8.60 7.87 1m9hA1 GLU 54 HA 0.02 0.56 0.36 -0.75 4.29 4.47 1m9hA1 GLU 54 HB2 0.02 -0.09 0.04 -0.04 2.09 2.02 1m9hA1 GLU 54 HB3 0.02 0.06 -0.05 -0.04 1.99 1.98 1m9hA1 GLU 54 HG2 0.02 0.24 0.12 -0.04 2.34 2.67 1m9hA1 GLU 54 HG3 0.02 -0.13 0.03 -0.04 2.34 2.21 1m9hA1 GLY 55 H 0.03 0.08 -0.26 -0.55 8.43 7.74 1m9hA1 GLY 55 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 1m9hA1 GLY 55 HA3 0.04 0.01 0.23 -0.51 4.01 3.78 1m9hA1 VAL 56 H 0.05 0.32 -0.29 -0.55 8.24 7.77 1m9hA1 VAL 56 HA 0.07 0.03 0.32 -0.75 4.13 3.80 1m9hA1 VAL 56 HB 0.06 0.15 0.12 -0.04 2.12 2.41 1m9hA1 VAL 56 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 1m9hA1 VAL 56 HG23 0.09 0.02 -0.04 -0.04 0.95 0.98 1m9hA1 GLY 57 H 0.04 0.54 -0.11 -0.55 8.43 8.35 1m9hA1 GLY 57 HA2 0.03 0.06 0.46 -0.51 4.01 4.05 1m9hA1 GLY 57 HA3 0.02 0.15 0.38 -0.51 4.01 4.05 1m9hA1 ALA 58 H 0.03 0.61 -0.14 -0.55 8.40 8.35 1m9hA1 ALA 58 HA 0.02 0.05 0.40 -0.75 4.34 4.05 1m9hA1 ALA 58 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1m9hA1 ALA 59 H 0.03 0.55 -0.20 -0.55 8.40 8.24 1m9hA1 ALA 59 HA 0.02 -0.02 0.43 -0.75 4.34 4.02 1m9hA1 ALA 59 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1m9hA1 ILE 60 H 0.04 0.60 -0.12 -0.55 8.25 8.21 1m9hA1 ILE 60 HA 0.04 -0.03 0.35 -0.75 4.18 3.79 1m9hA1 ILE 60 HB 0.03 0.16 0.21 -0.04 1.89 2.25 1m9hA1 ILE 60 HG12 0.05 -0.05 -0.04 -0.04 1.49 1.42 1m9hA1 ILE 60 HG13 0.05 0.19 0.06 -0.04 1.21 1.46 1m9hA1 ILE 60 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 1m9hA1 ILE 60 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 1m9hA1 ALA 61 H 0.02 0.59 -0.03 -0.55 8.40 8.43 1m9hA1 ALA 61 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1m9hA1 ALA 61 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1m9hA1 ALA 62 H 0.02 0.40 -0.36 -0.55 8.40 7.91 1m9hA1 ALA 62 HA 0.01 -0.07 0.39 -0.75 4.34 3.92 1m9hA1 ALA 62 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1m9hA1 SER 63 H 0.02 0.48 -0.17 -0.55 8.46 8.24 1m9hA1 SER 63 HA 0.02 -0.08 0.50 -0.75 4.49 4.17 1m9hA1 SER 63 HB2 0.03 -0.14 0.10 -0.04 3.95 3.89 1m9hA1 SER 63 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 1m9hA1 GLY 64 H 0.02 0.03 0.17 -0.55 8.43 8.10 1m9hA1 GLY 64 HA2 0.01 0.22 0.48 -0.51 4.01 4.21 1m9hA1 GLY 64 HA3 0.01 -0.10 0.35 -0.51 4.01 3.75 1m9hA1 ILE 65 H 0.02 -0.05 -0.31 -0.55 8.25 7.35 1m9hA1 ILE 65 HA 0.02 -0.13 0.27 -0.75 4.18 3.58 1m9hA1 ILE 65 HB 0.03 0.07 -0.08 -0.04 1.89 1.87 1m9hA1 ILE 65 HG12 0.03 -0.00 0.02 -0.04 1.49 1.49 1m9hA1 ILE 65 HG13 0.03 -0.16 0.04 -0.04 1.21 1.08 1m9hA1 ILE 65 HG23 0.03 0.05 -0.14 -0.04 0.93 0.84 1m9hA1 ILE 65 HD13 0.04 0.04 -0.03 -0.04 0.88 0.89 1m9hA1 ALA 66 H 0.02 0.04 0.11 -0.55 8.40 8.02 1m9hA1 ALA 66 HA 0.01 0.12 0.53 -0.75 4.34 4.24 1m9hA1 ALA 66 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1m9hA1 ARG 67 H 0.00 0.16 0.22 -0.55 8.46 8.29 1m9hA1 ARG 67 HA 0.00 0.16 0.36 -0.75 4.34 4.12 1m9hA1 ARG 67 HB2 -0.01 0.08 0.17 -0.04 1.90 2.10 1m9hA1 ARG 67 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.84 1m9hA1 ARG 67 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 1m9hA1 ARG 67 HG3 -0.03 0.02 -0.18 -0.04 1.67 1.45 1m9hA1 ARG 67 HD2 -0.01 0.01 0.14 -0.04 3.22 3.32 1m9hA1 ARG 67 HD3 -0.01 0.04 0.05 -0.04 3.22 3.26 1m9hA1 ASP 68 H 0.00 0.03 -0.16 -0.55 8.40 7.72 1m9hA1 ASP 68 HA -0.01 0.14 0.41 -0.75 4.63 4.42 1m9hA1 ASP 68 HB2 0.00 -0.04 -0.00 -0.04 2.71 2.63 1m9hA1 ASP 68 HB3 0.01 0.05 0.06 -0.04 2.70 2.77 1m9hA1 ASP 69 H 0.02 0.36 -0.55 -0.55 8.40 7.68 1m9hA1 ASP 69 HA 0.04 0.13 0.69 -0.75 4.63 4.73 1m9hA1 ASP 69 HB2 0.03 0.10 0.04 -0.04 2.71 2.84 1m9hA1 ASP 69 HB3 0.03 0.00 0.12 -0.04 2.70 2.82 1m9hA1 LEU 70 H 0.03 0.43 -0.29 -0.55 8.37 8.00 1m9hA1 LEU 70 HA 0.11 0.24 1.03 -0.75 4.35 4.97 1m9hA1 LEU 70 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 1m9hA1 LEU 70 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.57 1m9hA1 LEU 70 HG 0.05 0.00 -0.25 -0.04 1.64 1.40 1m9hA1 LEU 70 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.77 1m9hA1 LEU 70 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 1m9hA1 PHE 71 H 0.21 0.84 0.34 -0.55 8.34 9.17 1m9hA1 PHE 71 HA -0.03 0.17 1.01 -0.75 4.62 5.01 1m9hA1 PHE 71 HB2 -0.05 0.09 -0.04 -0.04 3.15 3.11 1m9hA1 PHE 71 HB3 -0.16 -0.13 0.18 -0.04 3.06 2.91 1m9hA1 PHE 71 HD2 -0.23 0.02 -0.20 -0.04 7.28 6.82 1m9hA1 PHE 71 HE2 -0.10 0.07 -0.16 -0.04 7.38 7.14 1m9hA1 PHE 71 HZ -0.05 -0.04 -0.26 -0.04 7.32 6.92 1m9hA1 ILE 72 H -0.27 0.19 0.17 -0.55 8.25 7.80 1m9hA1 ILE 72 HA 0.10 0.26 1.10 -0.75 4.18 4.89 1m9hA1 ILE 72 HB -0.07 -0.09 0.17 -0.04 1.89 1.86 1m9hA1 ILE 72 HG12 -0.01 0.03 -0.21 -0.04 1.49 1.26 1m9hA1 ILE 72 HG13 0.00 0.07 -0.06 -0.04 1.21 1.18 1m9hA1 ILE 72 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1m9hA1 ILE 72 HD13 0.09 0.04 -0.18 -0.04 0.88 0.78 1m9hA1 THR 73 H 0.12 0.67 0.36 -0.55 8.28 8.88 1m9hA1 THR 73 HA 0.05 0.30 1.18 -0.75 4.39 5.16 1m9hA1 THR 73 HB 0.07 -0.04 0.12 -0.04 4.32 4.42 1m9hA1 THR 73 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.87 1m9hA1 THR 74 H 0.11 0.54 0.30 -0.55 8.28 8.68 1m9hA1 THR 74 HA -0.01 0.25 0.59 -0.75 4.39 4.46 1m9hA1 THR 74 HB 0.05 0.07 -0.16 -0.04 4.32 4.24 1m9hA1 THR 74 HG23 0.20 0.02 -0.11 -0.04 1.22 1.29 1m9hA1 LYS 75 H -0.05 -0.07 0.25 -0.55 8.42 7.99 1m9hA1 LYS 75 HA -0.42 0.14 1.17 -0.75 4.32 4.45 1m9hA1 LYS 75 HB2 -0.25 -0.18 -0.05 -0.04 1.87 1.35 1m9hA1 LYS 75 HB3 -0.37 0.10 -0.04 -0.04 1.79 1.44 1m9hA1 LYS 75 HG2 -0.26 0.13 -0.62 -0.04 1.46 0.67 1m9hA1 LYS 75 HG3 -0.35 0.08 -0.03 -0.04 1.46 1.13 1m9hA1 LYS 75 HD2 -1.29 -0.09 -0.14 -0.04 1.69 0.13 1m9hA1 LYS 75 HD3 -0.57 0.04 -0.21 -0.04 1.68 0.89 1m9hA1 LYS 75 HE2 -0.28 -0.00 -0.18 -0.04 2.99 2.49 1m9hA1 LYS 75 HE3 -0.23 0.05 -0.23 -0.04 2.99 2.53 1m9hA1 LEU 76 H -0.38 1.36 0.48 -0.55 8.37 9.28 1m9hA1 LEU 76 HA 0.15 0.02 0.68 -0.75 4.35 4.45 1m9hA1 LEU 76 HB2 -0.18 0.05 0.01 -0.04 1.64 1.48 1m9hA1 LEU 76 HB3 -0.14 -0.01 0.17 -0.04 1.64 1.63 1m9hA1 LEU 76 HG 0.20 0.06 -0.34 -0.04 1.64 1.53 1m9hA1 LEU 76 HD13 0.23 0.02 -0.00 -0.04 0.93 1.14 1m9hA1 LEU 76 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 1m9hA1 TRP 77 H 0.36 0.15 0.20 -0.55 7.97 8.13 1m9hA1 TRP 77 HA 0.15 0.09 0.51 -0.75 4.62 4.62 1m9hA1 TRP 77 HB2 0.07 -0.05 0.10 -0.04 3.23 3.31 1m9hA1 TRP 77 HB3 0.06 0.06 0.07 -0.04 3.23 3.38 1m9hA1 TRP 77 HD1 0.00 0.04 -0.04 -0.04 7.22 7.19 1m9hA1 TRP 77 HE1 -0.05 0.10 -0.00 -0.04 10.20 10.21 1m9hA1 TRP 77 HE3 0.01 -0.02 -0.04 -0.04 7.59 7.50 1m9hA1 TRP 77 HZ2 -0.14 0.06 -0.02 -0.04 7.44 7.31 1m9hA1 TRP 77 HZ3 -0.58 0.05 -0.08 -0.04 7.13 6.48 1m9hA1 TRP 77 HH2 -0.19 0.05 -0.05 -0.04 7.19 6.95 1m9hA1 ASN 78 H -2.51 0.14 0.13 -0.55 8.53 5.74 1m9hA1 ASN 78 HA -0.72 0.15 0.32 -0.75 4.76 3.77 1m9hA1 ASN 78 HB2 -1.11 -0.00 0.02 -0.04 2.88 1.74 1m9hA1 ASN 78 HB3 -0.66 0.10 0.01 -0.04 2.79 2.20 1m9hA1 ASN 78 HD21 -1.19 0.01 -0.12 -0.04 7.03 5.70 1m9hA1 ASN 78 HD22 -0.77 0.01 -0.11 -0.04 7.74 6.83 1m9hA1 ASP 79 H -0.28 0.02 -0.34 -0.55 8.40 7.26 1m9hA1 ASP 79 HA -0.13 0.22 0.73 -0.75 4.63 4.68 1m9hA1 ASP 79 HB2 0.04 0.06 0.14 -0.04 2.71 2.92 1m9hA1 ASP 79 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 1m9hA1 ARG 80 H 0.02 0.47 -0.39 -0.55 8.46 8.01 1m9hA1 ARG 80 HA 0.10 0.22 0.89 -0.75 4.34 4.80 1m9hA1 ARG 80 HB2 0.19 0.03 -0.00 -0.04 1.90 2.08 1m9hA1 ARG 80 HB3 0.14 0.03 -0.02 -0.04 1.80 1.91 1m9hA1 ARG 80 HG2 0.21 -0.16 -0.22 -0.04 1.67 1.46 1m9hA1 ARG 80 HG3 0.20 -0.05 -0.03 -0.04 1.67 1.74 1m9hA1 ARG 80 HD2 0.11 0.24 -0.52 -0.04 3.22 3.02 1m9hA1 ARG 80 HD3 0.15 -0.02 -0.16 -0.04 3.22 3.15 1m9hA1 HIS 81 H 0.11 0.18 -0.26 -0.55 8.41 7.90 1m9hA1 HIS 81 HA 0.10 0.12 0.52 -0.75 4.63 4.61 1m9hA1 HIS 81 HB2 0.03 0.01 -0.00 -0.04 3.26 3.27 1m9hA1 HIS 81 HB3 0.10 0.06 -0.07 -0.04 3.20 3.25 1m9hA1 HIS 81 HD2 0.02 -0.02 -0.31 -0.04 6.97 6.62 1m9hA1 HIS 81 HE1 0.04 0.12 -0.18 -0.04 7.75 7.69 1m9hA1 ASP 82 H 0.13 0.01 -0.18 -0.55 8.40 7.81 1m9hA1 ASP 82 HA 0.07 0.18 0.61 -0.75 4.63 4.74 1m9hA1 ASP 82 HB2 0.03 0.01 0.01 -0.04 2.71 2.72 1m9hA1 ASP 82 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 1m9hA1 GLY 83 H -0.18 0.13 0.14 -0.55 8.43 7.98 1m9hA1 GLY 83 HA2 0.06 0.08 0.35 -0.51 4.01 3.99 1m9hA1 GLY 83 HA3 0.05 -0.04 0.37 -0.51 4.01 3.88 1m9hA1 ASP 84 H 0.07 0.12 0.15 -0.55 8.40 8.19 1m9hA1 ASP 84 HA 0.08 0.28 1.00 -0.75 4.63 5.23 1m9hA1 ASP 84 HB2 0.04 -0.00 0.11 -0.04 2.71 2.82 1m9hA1 ASP 84 HB3 0.03 -0.03 0.20 -0.04 2.70 2.86 1m9hA1 GLU 85 H 0.10 0.60 -0.13 -0.55 8.60 8.62 1m9hA1 GLU 85 HA 0.07 -0.03 0.46 -0.75 4.29 4.03 1m9hA1 GLU 85 HB2 0.11 0.31 -0.11 -0.04 2.09 2.37 1m9hA1 GLU 85 HB3 0.10 -0.13 0.03 -0.04 1.99 1.95 1m9hA1 GLU 85 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 1m9hA1 GLU 85 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1m9hA1 PRO 86 HA 0.14 0.00 0.40 -0.51 4.44 4.48 1m9hA1 PRO 86 HB2 0.04 0.03 -0.09 -0.04 2.28 2.22 1m9hA1 PRO 86 HB3 0.10 -0.02 0.01 -0.04 2.02 2.08 1m9hA1 PRO 86 HG2 0.01 0.08 -0.02 -0.04 2.03 2.07 1m9hA1 PRO 86 HG3 0.10 0.07 0.04 -0.04 2.03 2.19 1m9hA1 PRO 86 HD2 0.11 0.08 -0.30 -0.04 3.68 3.53 1m9hA1 PRO 86 HD3 0.14 0.21 -0.29 -0.04 3.65 3.67 1m9hA1 ALA 87 H 0.03 0.24 -0.31 -0.55 8.40 7.82 1m9hA1 ALA 87 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1m9hA1 ALA 87 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1m9hA1 ALA 88 H 0.04 0.35 -0.16 -0.55 8.40 8.08 1m9hA1 ALA 88 HA 0.02 0.06 0.44 -0.75 4.34 4.10 1m9hA1 ALA 88 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1m9hA1 ALA 89 H 0.08 0.84 -0.01 -0.55 8.40 8.77 1m9hA1 ALA 89 HA 0.09 -0.03 0.42 -0.75 4.34 4.07 1m9hA1 ALA 89 HB3 0.17 -0.01 0.11 -0.04 1.41 1.65 1m9hA1 ILE 90 H 0.04 0.71 -0.06 -0.55 8.25 8.39 1m9hA1 ILE 90 HA -0.11 -0.09 0.31 -0.75 4.18 3.54 1m9hA1 ILE 90 HB -0.60 -0.04 0.03 -0.04 1.89 1.24 1m9hA1 ILE 90 HG12 -0.30 0.09 -0.16 -0.04 1.49 1.07 1m9hA1 ILE 90 HG13 -0.55 -0.14 0.01 -0.04 1.21 0.49 1m9hA1 ILE 90 HG23 -0.15 0.05 0.02 -0.04 0.93 0.80 1m9hA1 ILE 90 HD13 -0.88 0.01 -0.18 -0.04 0.88 -0.21 1m9hA1 ALA 91 H -0.03 0.53 -0.28 -0.55 8.40 8.07 1m9hA1 ALA 91 HA -0.05 0.07 0.41 -0.75 4.34 4.01 1m9hA1 ALA 91 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1m9hA1 GLU 92 H 0.01 0.54 -0.12 -0.55 8.60 8.48 1m9hA1 GLU 92 HA 0.01 0.03 0.40 -0.75 4.29 3.98 1m9hA1 GLU 92 HB2 0.04 0.09 0.22 -0.04 2.09 2.40 1m9hA1 GLU 92 HB3 0.03 -0.09 0.02 -0.04 1.99 1.91 1m9hA1 GLU 92 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1m9hA1 GLU 92 HG3 0.03 0.24 0.10 -0.04 2.34 2.66 1m9hA1 SER 93 H 0.02 0.62 -0.04 -0.55 8.46 8.51 1m9hA1 SER 93 HA 0.03 -0.11 0.36 -0.75 4.49 4.02 1m9hA1 SER 93 HB2 -0.01 0.23 0.12 -0.04 3.95 4.25 1m9hA1 SER 93 HB3 0.04 -0.09 -0.04 -0.04 3.93 3.80 1m9hA1 LEU 94 H -0.04 0.72 -0.16 -0.55 8.37 8.34 1m9hA1 LEU 94 HA -0.03 -0.08 0.29 -0.75 4.35 3.77 1m9hA1 LEU 94 HB2 -0.05 0.06 0.14 -0.04 1.64 1.75 1m9hA1 LEU 94 HB3 -0.04 0.17 -0.04 -0.04 1.64 1.69 1m9hA1 LEU 94 HG -0.12 -0.00 -0.01 -0.04 1.64 1.47 1m9hA1 LEU 94 HD13 -0.10 0.04 -0.05 -0.04 0.93 0.78 1m9hA1 LEU 94 HD23 -0.08 -0.01 -0.33 -0.04 0.89 0.43 1m9hA1 ALA 95 H -0.01 0.55 -0.21 -0.55 8.40 8.19 1m9hA1 ALA 95 HA -0.01 0.05 0.43 -0.75 4.34 4.06 1m9hA1 ALA 95 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1m9hA1 LYS 96 H 0.01 0.47 -0.16 -0.55 8.42 8.18 1m9hA1 LYS 96 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1m9hA1 LYS 96 HB2 0.02 0.13 0.13 -0.04 1.87 2.10 1m9hA1 LYS 96 HB3 0.02 -0.27 -0.16 -0.04 1.79 1.35 1m9hA1 LYS 96 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1m9hA1 LYS 96 HG3 0.01 0.14 0.01 -0.04 1.46 1.58 1m9hA1 LYS 96 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 1m9hA1 LYS 96 HD3 0.02 -0.11 -0.02 -0.04 1.68 1.53 1m9hA1 LYS 96 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1m9hA1 LYS 96 HE3 0.02 0.06 -0.18 -0.04 2.99 2.85 1m9hA1 LEU 97 H 0.01 0.54 -0.12 -0.55 8.37 8.25 1m9hA1 LEU 97 HA 0.02 0.03 0.42 -0.75 4.35 4.06 1m9hA1 LEU 97 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.65 1m9hA1 LEU 97 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 1m9hA1 LEU 97 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 1m9hA1 LEU 97 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.66 1m9hA1 LEU 97 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1m9hA1 ALA 98 H -0.00 0.24 -0.55 -0.55 8.40 7.55 1m9hA1 ALA 98 HA -0.01 0.05 0.28 -0.75 4.34 3.91 1m9hA1 ALA 98 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1m9hA1 LEU 99 H -0.02 0.29 -0.10 -0.55 8.37 8.00 1m9hA1 LEU 99 HA -0.02 0.19 0.84 -0.75 4.35 4.61 1m9hA1 LEU 99 HB2 -0.03 -0.09 -0.16 -0.04 1.64 1.32 1m9hA1 LEU 99 HB3 -0.03 0.04 0.03 -0.04 1.64 1.64 1m9hA1 LEU 99 HG -0.00 0.11 -0.45 -0.04 1.64 1.26 1m9hA1 LEU 99 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1m9hA1 LEU 99 HD23 -0.01 0.05 -0.04 -0.04 0.89 0.85 1m9hA1 ASP 100 H -0.03 0.14 0.15 -0.55 8.40 8.11 1m9hA1 ASP 100 HA -0.03 0.09 0.53 -0.75 4.63 4.46 1m9hA1 ASP 100 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.74 1m9hA1 ASP 100 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.67 1m9hA1 GLN 101 H -0.05 0.14 0.05 -0.55 8.47 8.06 1m9hA1 GLN 101 HA -0.09 0.16 0.49 -0.75 4.36 4.17 1m9hA1 GLN 101 HB2 -0.09 0.07 -0.23 -0.04 2.15 1.85 1m9hA1 GLN 101 HB3 -0.07 0.19 -0.14 -0.04 2.02 1.97 1m9hA1 GLN 101 HG2 -0.06 -0.18 -0.17 -0.04 2.40 1.95 1m9hA1 GLN 101 HG3 -0.08 -0.06 -0.36 -0.04 2.39 1.86 1m9hA1 GLN 101 HE21 -0.05 -0.11 -0.10 -0.04 6.97 6.66 1m9hA1 GLN 101 HE22 -0.07 0.69 -0.06 -0.04 7.69 8.22 1m9hA1 VAL 102 H -0.11 0.46 0.25 -0.55 8.24 8.29 1m9hA1 VAL 102 HA -0.10 0.15 0.84 -0.75 4.13 4.27 1m9hA1 VAL 102 HB -0.05 0.08 0.07 -0.04 2.12 2.18 1m9hA1 VAL 102 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.69 1m9hA1 VAL 102 HG23 -0.11 0.00 -0.06 -0.04 0.95 0.74 1m9hA1 ASP 103 H -0.26 0.40 0.37 -0.55 8.40 8.37 1m9hA1 ASP 103 HA -0.33 0.10 0.69 -0.75 4.63 4.34 1m9hA1 ASP 103 HB2 -1.18 0.03 0.20 -0.04 2.71 1.71 1m9hA1 ASP 103 HB3 -2.00 0.03 0.04 -0.04 2.70 0.73 1m9hA1 LEU 104 H -0.14 0.46 0.26 -0.55 8.37 8.40 1m9hA1 LEU 104 HA 0.05 0.29 0.74 -0.75 4.35 4.68 1m9hA1 LEU 104 HB2 0.28 0.10 -0.29 -0.04 1.64 1.69 1m9hA1 LEU 104 HB3 0.26 -0.04 -0.11 -0.04 1.64 1.71 1m9hA1 LEU 104 HG 0.09 -0.04 -0.41 -0.04 1.64 1.24 1m9hA1 LEU 104 HD13 0.13 0.02 -0.38 -0.04 0.93 0.65 1m9hA1 LEU 104 HD23 0.14 -0.00 -0.27 -0.04 0.89 0.72 1m9hA1 TYR 105 H 0.14 0.48 0.23 -0.55 8.29 8.59 1m9hA1 TYR 105 HA -0.02 0.25 0.96 -0.75 4.56 5.00 1m9hA1 TYR 105 HB2 -0.03 0.04 -0.16 -0.04 3.06 2.86 1m9hA1 TYR 105 HB3 -0.02 0.02 0.05 -0.04 2.98 2.98 1m9hA1 TYR 105 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.04 1m9hA1 TYR 105 HE2 0.01 -0.04 -0.21 -0.04 6.85 6.56 1m9hA1 LEU 106 H -0.42 0.41 0.35 -0.55 8.37 8.17 1m9hA1 LEU 106 HA -0.10 0.47 1.17 -0.75 4.35 5.14 1m9hA1 LEU 106 HB2 -0.25 -0.11 -0.24 -0.04 1.64 1.00 1m9hA1 LEU 106 HB3 -0.15 0.02 -0.44 -0.04 1.64 1.02 1m9hA1 LEU 106 HG -0.08 0.02 -0.41 -0.04 1.64 1.13 1m9hA1 LEU 106 HD13 -0.11 0.01 -0.28 -0.04 0.93 0.51 1m9hA1 LEU 106 HD23 0.00 0.06 -0.40 -0.04 0.89 0.52 1m9hA1 VAL 107 H -0.08 0.48 0.27 -0.55 8.24 8.36 1m9hA1 VAL 107 HA -0.06 0.06 0.65 -0.75 4.13 4.03 1m9hA1 VAL 107 HB -0.07 -0.07 0.23 -0.04 2.12 2.17 1m9hA1 VAL 107 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1m9hA1 VAL 107 HG23 0.10 0.04 -0.02 -0.04 0.95 1.03 1m9hA1 HIS 108 H 0.09 0.44 0.23 -0.55 8.41 8.62 1m9hA1 HIS 108 HA -0.14 -0.01 0.20 -0.75 4.63 3.93 1m9hA1 HIS 108 HB2 0.18 0.08 -0.14 -0.04 3.26 3.35 1m9hA1 HIS 108 HB3 0.23 -0.08 -0.03 -0.04 3.20 3.28 1m9hA1 HIS 108 HD2 0.25 -0.14 -0.16 -0.04 6.97 6.87 1m9hA1 HIS 108 HE1 -0.19 0.02 -0.10 -0.04 7.75 7.43 1m9hA1 TRP 109 H 0.28 0.19 -0.13 -0.55 7.97 7.76 1m9hA1 TRP 109 HA 0.08 0.34 0.75 -0.75 4.62 5.03 1m9hA1 TRP 109 HB2 -0.27 -0.10 -0.05 -0.04 3.23 2.77 1m9hA1 TRP 109 HB3 -0.12 -0.01 0.05 -0.04 3.23 3.11 1m9hA1 TRP 109 HD1 -0.48 -0.14 -0.24 -0.04 7.22 6.31 1m9hA1 TRP 109 HE1 -0.10 -0.04 -0.11 -0.04 10.20 9.90 1m9hA1 TRP 109 HE3 0.00 0.03 0.14 -0.04 7.59 7.71 1m9hA1 TRP 109 HZ2 -0.01 -0.04 -0.05 -0.04 7.44 7.30 1m9hA1 TRP 109 HZ3 0.09 -0.08 -0.27 -0.04 7.13 6.83 1m9hA1 TRP 109 HH2 0.27 0.14 -0.08 -0.04 7.19 7.48 1m9hA1 PRO 110 HA -0.15 0.14 0.56 -0.51 4.44 4.49 1m9hA1 PRO 110 HB2 -1.26 -0.03 -0.02 -0.04 2.28 0.93 1m9hA1 PRO 110 HB3 -1.79 -0.01 0.08 -0.04 2.02 0.26 1m9hA1 PRO 110 HG2 -0.25 -0.02 0.17 -0.04 2.03 1.89 1m9hA1 PRO 110 HG3 -0.45 0.04 0.11 -0.04 2.03 1.69 1m9hA1 PRO 110 HD2 0.31 0.04 0.32 -0.04 3.68 4.31 1m9hA1 PRO 110 HD3 0.03 0.39 0.10 -0.04 3.65 4.12 1m9hA1 THR 111 H 0.04 0.17 -0.01 -0.55 8.28 7.92 1m9hA1 THR 111 HA -0.05 0.18 0.41 -0.75 4.39 4.17 1m9hA1 THR 111 HB -0.11 0.16 0.17 -0.04 4.32 4.50 1m9hA1 THR 111 HG23 -0.21 0.02 -0.09 -0.04 1.22 0.89 1m9hA1 PRO 112 HA 0.25 0.03 0.38 -0.51 4.44 4.59 1m9hA1 PRO 112 HB2 0.09 0.09 -0.07 -0.04 2.28 2.35 1m9hA1 PRO 112 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 1m9hA1 PRO 112 HG2 0.07 0.08 0.01 -0.04 2.03 2.15 1m9hA1 PRO 112 HG3 -0.10 -0.03 -0.01 -0.04 2.03 1.85 1m9hA1 PRO 112 HD2 -0.02 0.29 0.19 -0.04 3.68 4.10 1m9hA1 PRO 112 HD3 -0.21 -0.03 -0.04 -0.04 3.65 3.33 1m9hA1 ALA 113 H 0.02 0.15 -0.25 -0.55 8.40 7.76 1m9hA1 ALA 113 HA 0.03 0.09 0.42 -0.75 4.34 4.12 1m9hA1 ALA 113 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1m9hA1 ALA 114 H 0.02 0.46 -0.36 -0.55 8.40 7.98 1m9hA1 ALA 114 HA -0.01 0.13 0.64 -0.75 4.34 4.36 1m9hA1 ALA 114 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1m9hA1 ASP 115 H 0.06 0.37 -0.22 -0.55 8.40 8.05 1m9hA1 ASP 115 HA -0.06 -0.06 0.38 -0.75 4.63 4.14 1m9hA1 ASP 115 HB2 -0.01 0.09 -0.02 -0.04 2.71 2.74 1m9hA1 ASP 115 HB3 -0.03 0.10 0.02 -0.04 2.70 2.76 1m9hA1 ASN 116 H 0.09 0.16 -0.14 -0.55 8.53 8.10 1m9hA1 ASN 116 HA 0.02 0.19 0.89 -0.75 4.76 5.10 1m9hA1 ASN 116 HB2 0.14 -0.05 0.04 -0.04 2.88 2.97 1m9hA1 ASN 116 HB3 0.04 0.17 -0.10 -0.04 2.79 2.86 1m9hA1 ASN 116 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 1m9hA1 ASN 116 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.66 1m9hA1 TYR 117 H -0.03 0.13 0.05 -0.55 8.29 7.89 1m9hA1 TYR 117 HA -0.08 0.14 0.54 -0.75 4.56 4.40 1m9hA1 TYR 117 HB2 0.00 -0.02 0.13 -0.04 3.06 3.13 1m9hA1 TYR 117 HB3 -0.05 0.47 0.22 -0.04 2.98 3.58 1m9hA1 TYR 117 HD2 -0.08 0.08 -0.12 -0.04 7.15 6.99 1m9hA1 TYR 117 HE2 -0.08 0.08 0.05 -0.04 6.85 6.87 1m9hA1 VAL 118 H -0.31 0.10 -0.24 -0.55 8.24 7.23 1m9hA1 VAL 118 HA 0.12 0.13 0.48 -0.75 4.13 4.11 1m9hA1 VAL 118 HB -0.11 -0.01 0.03 -0.04 2.12 2.00 1m9hA1 VAL 118 HG13 0.05 0.04 -0.12 -0.04 0.97 0.89 1m9hA1 VAL 118 HG23 -0.24 0.00 -0.09 -0.04 0.95 0.58 1m9hA1 HIS 119 H 0.09 0.07 -0.19 -0.55 8.41 7.84 1m9hA1 HIS 119 HA 0.02 0.07 0.40 -0.75 4.63 4.36 1m9hA1 HIS 119 HB2 -0.00 -0.00 0.12 -0.04 3.26 3.34 1m9hA1 HIS 119 HB3 0.01 0.09 0.15 -0.04 3.20 3.40 1m9hA1 HIS 119 HD2 0.04 0.55 0.04 -0.04 6.97 7.55 1m9hA1 HIS 119 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 1m9hA1 ALA 120 H 0.08 0.42 -0.23 -0.55 8.40 8.12 1m9hA1 ALA 120 HA -0.04 0.10 0.41 -0.75 4.34 4.05 1m9hA1 ALA 120 HB3 -0.18 0.02 0.12 -0.04 1.41 1.33 1m9hA1 TRP 121 H 0.23 0.45 -0.24 -0.55 7.97 7.86 1m9hA1 TRP 121 HA -0.04 -0.04 0.37 -0.75 4.62 4.15 1m9hA1 TRP 121 HB2 0.04 -0.00 0.14 -0.04 3.23 3.37 1m9hA1 TRP 121 HB3 0.01 0.09 0.18 -0.04 3.23 3.46 1m9hA1 TRP 121 HD1 0.02 0.08 -0.05 -0.04 7.22 7.23 1m9hA1 TRP 121 HE1 0.03 0.25 -0.05 -0.04 10.20 10.39 1m9hA1 TRP 121 HE3 -0.06 -0.04 -0.04 -0.04 7.59 7.40 1m9hA1 TRP 121 HZ2 0.02 0.07 -0.56 -0.04 7.44 6.93 1m9hA1 TRP 121 HZ3 -0.07 0.06 -0.16 -0.04 7.13 6.92 1m9hA1 TRP 121 HH2 -0.01 0.01 -0.34 -0.04 7.19 6.82 1m9hA1 GLU 122 H -0.01 0.56 -0.12 -0.55 8.60 8.49 1m9hA1 GLU 122 HA -0.19 0.04 0.39 -0.75 4.29 3.78 1m9hA1 GLU 122 HB2 -0.19 0.12 0.20 -0.04 2.09 2.17 1m9hA1 GLU 122 HB3 -0.12 -0.04 -0.00 -0.04 1.99 1.78 1m9hA1 GLU 122 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1m9hA1 GLU 122 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 1m9hA1 LYS 123 H -0.27 0.60 -0.09 -0.55 8.42 8.11 1m9hA1 LYS 123 HA -0.16 0.00 0.48 -0.75 4.32 3.89 1m9hA1 LYS 123 HB2 -0.14 0.16 0.17 -0.04 1.87 2.01 1m9hA1 LYS 123 HB3 -0.08 -0.16 0.04 -0.04 1.79 1.55 1m9hA1 LYS 123 HG2 -0.65 0.15 0.09 -0.04 1.46 1.01 1m9hA1 LYS 123 HG3 -0.17 0.17 0.06 -0.04 1.46 1.47 1m9hA1 LYS 123 HD2 -0.08 -0.09 0.05 -0.04 1.69 1.53 1m9hA1 LYS 123 HD3 -0.17 -0.03 -0.06 -0.04 1.68 1.38 1m9hA1 LYS 123 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1m9hA1 LYS 123 HE3 0.08 0.23 -0.06 -0.04 2.99 3.19 1m9hA1 MET 124 H -0.21 0.59 -0.16 -0.55 8.47 8.15 1m9hA1 MET 124 HA -0.08 -0.06 0.32 -0.75 4.52 3.95 1m9hA1 MET 124 HB2 -0.70 0.22 0.13 -0.04 2.15 1.76 1m9hA1 MET 124 HB3 -0.33 -0.07 -0.03 -0.04 2.03 1.56 1m9hA1 MET 124 HG2 -0.02 0.31 -0.03 -0.04 2.63 2.84 1m9hA1 MET 124 HG3 0.16 -0.07 -0.09 -0.04 2.56 2.52 1m9hA1 MET 124 HE3 0.02 -0.03 -0.21 -0.04 2.10 1.84 1m9hA1 ILE 125 H -0.50 0.52 -0.26 -0.55 8.25 7.46 1m9hA1 ILE 125 HA -0.36 0.02 0.41 -0.75 4.18 3.50 1m9hA1 ILE 125 HB -0.29 0.24 0.16 -0.04 1.89 1.96 1m9hA1 ILE 125 HG12 -0.50 -0.05 -0.02 -0.04 1.49 0.88 1m9hA1 ILE 125 HG13 -1.11 0.12 0.04 -0.04 1.21 0.22 1m9hA1 ILE 125 HG23 -0.15 -0.01 -0.08 -0.04 0.93 0.65 1m9hA1 ILE 125 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.53 1m9hA1 GLU 126 H -0.18 0.37 -0.28 -0.55 8.60 7.96 1m9hA1 GLU 126 HA -0.09 0.05 0.50 -0.75 4.29 3.99 1m9hA1 GLU 126 HB2 -0.10 0.13 0.21 -0.04 2.09 2.28 1m9hA1 GLU 126 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.85 1m9hA1 GLU 126 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 1m9hA1 GLU 126 HG3 -0.10 0.03 0.00 -0.04 2.34 2.23 1m9hA1 LEU 127 H -0.12 0.40 -0.25 -0.55 8.37 7.86 1m9hA1 LEU 127 HA -0.08 0.01 0.40 -0.75 4.35 3.92 1m9hA1 LEU 127 HB2 -0.06 0.16 0.08 -0.04 1.64 1.78 1m9hA1 LEU 127 HB3 -0.12 -0.07 -0.06 -0.04 1.64 1.35 1m9hA1 LEU 127 HG -0.06 0.32 -0.05 -0.04 1.64 1.81 1m9hA1 LEU 127 HD13 0.04 -0.05 -0.21 -0.04 0.93 0.66 1m9hA1 LEU 127 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.64 1m9hA1 ARG 128 H -0.12 0.46 -0.20 -0.55 8.46 8.05 1m9hA1 ARG 128 HA -0.07 0.17 0.42 -0.75 4.34 4.11 1m9hA1 ARG 128 HB2 -0.10 -0.07 -0.02 -0.04 1.90 1.67 1m9hA1 ARG 128 HB3 -0.10 0.08 0.09 -0.04 1.80 1.82 1m9hA1 ARG 128 HG2 -0.04 0.00 -0.07 -0.04 1.67 1.51 1m9hA1 ARG 128 HG3 -0.04 0.14 -0.19 -0.04 1.67 1.55 1m9hA1 ARG 128 HD2 -0.01 0.09 0.06 -0.04 3.22 3.33 1m9hA1 ARG 128 HD3 -0.02 -0.20 -0.04 -0.04 3.22 2.92 1m9hA1 ALA 129 H -0.09 0.48 -0.15 -0.55 8.40 8.09 1m9hA1 ALA 129 HA -0.05 0.04 0.39 -0.75 4.34 3.97 1m9hA1 ALA 129 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.43 1m9hA1 ALA 130 H -0.06 0.45 -0.27 -0.55 8.40 7.97 1m9hA1 ALA 130 HA -0.04 0.04 0.44 -0.75 4.34 4.03 1m9hA1 ALA 130 HB3 -0.05 -0.03 0.11 -0.04 1.41 1.40 1m9hA1 GLY 131 H -0.06 0.43 -0.52 -0.55 8.43 7.74 1m9hA1 GLY 131 HA2 -0.05 0.13 0.27 -0.51 4.01 3.84 1m9hA1 GLY 131 HA3 -0.05 0.05 0.49 -0.51 4.01 3.99 1m9hA1 LEU 132 H -0.08 0.33 -0.12 -0.55 8.37 7.95 1m9hA1 LEU 132 HA -0.09 0.14 0.43 -0.75 4.35 4.07 1m9hA1 LEU 132 HB2 -0.12 0.08 0.06 -0.04 1.64 1.62 1m9hA1 LEU 132 HB3 -0.18 -0.12 -0.05 -0.04 1.64 1.25 1m9hA1 LEU 132 HG -0.09 -0.10 -0.00 -0.04 1.64 1.40 1m9hA1 LEU 132 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 1m9hA1 LEU 132 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.65 1m9hA1 THR 133 H -0.09 0.30 -0.28 -0.55 8.28 7.66 1m9hA1 THR 133 HA -0.10 0.23 0.65 -0.75 4.39 4.42 1m9hA1 THR 133 HB -0.14 -0.06 -0.31 -0.04 4.32 3.76 1m9hA1 THR 133 HG23 -0.02 -0.03 -0.36 -0.04 1.22 0.77 1m9hA1 ARG 134 H -0.10 0.43 0.14 -0.55 8.46 8.39 1m9hA1 ARG 134 HA -0.05 0.11 0.59 -0.75 4.34 4.24 1m9hA1 ARG 134 HB2 -0.13 0.07 0.34 -0.04 1.90 2.13 1m9hA1 ARG 134 HB3 -0.05 -0.06 0.07 -0.04 1.80 1.72 1m9hA1 ARG 134 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 1m9hA1 ARG 134 HG3 -0.08 0.03 -0.05 -0.04 1.67 1.52 1m9hA1 ARG 134 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 1m9hA1 ARG 134 HD3 -0.15 -0.02 0.04 -0.04 3.22 3.04 1m9hA1 SER 135 H -0.01 0.41 0.16 -0.55 8.46 8.47 1m9hA1 SER 135 HA 0.04 0.23 0.91 -0.75 4.49 4.92 1m9hA1 SER 135 HB2 0.12 -0.04 0.00 -0.04 3.95 3.99 1m9hA1 SER 135 HB3 0.10 -0.08 0.12 -0.04 3.93 4.03 1m9hA1 ILE 136 H 0.11 0.26 0.23 -0.55 8.25 8.29 1m9hA1 ILE 136 HA 0.13 0.20 1.09 -0.75 4.18 4.84 1m9hA1 ILE 136 HB 0.03 0.01 0.03 -0.04 1.89 1.91 1m9hA1 ILE 136 HG12 0.02 -0.03 0.06 -0.04 1.49 1.50 1m9hA1 ILE 136 HG13 0.22 -0.04 -0.09 -0.04 1.21 1.25 1m9hA1 ILE 136 HG23 -0.03 0.04 -0.26 -0.04 0.93 0.64 1m9hA1 ILE 136 HD13 -0.50 0.03 -0.19 -0.04 0.88 0.17 1m9hA1 GLY 137 H 0.18 0.65 0.41 -0.55 8.43 9.12 1m9hA1 GLY 137 HA2 0.16 0.04 0.76 -0.51 4.01 4.46 1m9hA1 GLY 137 HA3 0.08 0.02 0.37 -0.51 4.01 3.97 1m9hA1 VAL 138 H -0.14 0.73 0.38 -0.55 8.24 8.66 1m9hA1 VAL 138 HA -0.21 -0.01 1.07 -0.75 4.13 4.23 1m9hA1 VAL 138 HB -1.34 -0.03 0.13 -0.04 2.12 0.84 1m9hA1 VAL 138 HG13 -0.61 -0.00 -0.17 -0.04 0.97 0.15 1m9hA1 VAL 138 HG23 -0.46 0.01 -0.07 -0.04 0.95 0.38 1m9hA1 SER 139 H -0.26 0.43 0.16 -0.55 8.46 8.25 1m9hA1 SER 139 HA -0.07 0.03 0.92 -0.75 4.49 4.61 1m9hA1 SER 139 HB2 -0.17 -0.10 -0.27 -0.04 3.95 3.37 1m9hA1 SER 139 HB3 -0.20 0.17 0.02 -0.04 3.93 3.88 1m9hA1 ASN 140 H -0.01 0.53 0.19 -0.55 8.53 8.69 1m9hA1 ASN 140 HA -0.05 -0.02 0.37 -0.75 4.76 4.30 1m9hA1 ASN 140 HB2 -0.45 0.28 0.08 -0.04 2.88 2.74 1m9hA1 ASN 140 HB3 -0.21 -0.14 0.31 -0.04 2.79 2.71 1m9hA1 ASN 140 HD21 -1.15 -0.09 -0.04 -0.04 7.03 5.71 1m9hA1 ASN 140 HD22 -2.24 0.25 0.01 -0.04 7.74 5.72 1m9hA1 HIS 141 H 0.09 0.07 -0.40 -0.55 8.41 7.62 1m9hA1 HIS 141 HA 0.11 0.06 0.74 -0.75 4.63 4.79 1m9hA1 HIS 141 HB2 -0.19 -0.00 -0.06 -0.04 3.26 2.98 1m9hA1 HIS 141 HB3 -0.21 0.04 -0.12 -0.04 3.20 2.86 1m9hA1 HIS 141 HD2 -0.27 0.03 -0.19 -0.04 6.97 6.50 1m9hA1 HIS 141 HE1 -0.10 0.08 -0.35 -0.04 7.75 7.34 1m9hA1 LEU 142 H -0.13 0.09 0.19 -0.55 8.37 7.97 1m9hA1 LEU 142 HA -0.26 0.16 0.54 -0.75 4.35 4.03 1m9hA1 LEU 142 HB2 -1.03 -0.07 0.10 -0.04 1.64 0.60 1m9hA1 LEU 142 HB3 -0.35 -0.00 0.15 -0.04 1.64 1.40 1m9hA1 LEU 142 HG -0.20 0.07 0.08 -0.04 1.64 1.54 1m9hA1 LEU 142 HD13 -0.06 -0.00 0.04 -0.04 0.93 0.86 1m9hA1 LEU 142 HD23 -0.16 0.02 -0.03 -0.04 0.89 0.67 1m9hA1 VAL 143 H -0.30 0.13 0.11 -0.55 8.24 7.63 1m9hA1 VAL 143 HA -0.79 0.13 0.36 -0.75 4.13 3.07 1m9hA1 VAL 143 HB -0.23 -0.02 0.12 -0.04 2.12 1.95 1m9hA1 VAL 143 HG13 -0.35 0.03 -0.13 -0.04 0.97 0.47 1m9hA1 VAL 143 HG23 -0.18 0.01 -0.05 -0.04 0.95 0.69 1m9hA1 PRO 144 HA -0.16 0.12 0.41 -0.51 4.44 4.31 1m9hA1 PRO 144 HB2 -0.10 0.03 -0.06 -0.04 2.28 2.11 1m9hA1 PRO 144 HB3 -0.07 0.10 0.06 -0.04 2.02 2.07 1m9hA1 PRO 144 HG2 -0.20 0.04 0.03 -0.04 2.03 1.86 1m9hA1 PRO 144 HG3 -0.12 0.11 0.03 -0.04 2.03 2.01 1m9hA1 PRO 144 HD2 -0.36 -0.06 -0.01 -0.04 3.68 3.21 1m9hA1 PRO 144 HD3 -0.22 0.14 0.10 -0.04 3.65 3.63 1m9hA1 HIS 145 H -0.49 0.07 -0.39 -0.55 8.41 7.05 1m9hA1 HIS 145 HA -0.12 0.04 0.38 -0.75 4.63 4.18 1m9hA1 HIS 145 HB2 -0.37 0.15 0.09 -0.04 3.26 3.09 1m9hA1 HIS 145 HB3 -0.74 0.03 0.01 -0.04 3.20 2.46 1m9hA1 HIS 145 HD2 -0.23 0.04 -0.08 -0.04 6.97 6.66 1m9hA1 HIS 145 HE1 -0.20 0.05 0.06 -0.04 7.75 7.62 1m9hA1 LEU 146 H -0.37 0.50 -0.19 -0.55 8.37 7.77 1m9hA1 LEU 146 HA -0.31 0.01 0.33 -0.75 4.35 3.63 1m9hA1 LEU 146 HB2 -1.54 0.10 0.06 -0.04 1.64 0.22 1m9hA1 LEU 146 HB3 -1.10 0.05 -0.06 -0.04 1.64 0.48 1m9hA1 LEU 146 HG -0.36 0.03 -0.17 -0.04 1.64 1.10 1m9hA1 LEU 146 HD13 -0.56 0.00 -0.21 -0.04 0.93 0.12 1m9hA1 LEU 146 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.46 1m9hA1 GLU 147 H -0.46 0.61 -0.05 -0.55 8.60 8.16 1m9hA1 GLU 147 HA 0.08 0.07 0.39 -0.75 4.29 4.07 1m9hA1 GLU 147 HB2 -0.09 -0.00 0.14 -0.04 2.09 2.10 1m9hA1 GLU 147 HB3 0.04 -0.00 -0.05 -0.04 1.99 1.93 1m9hA1 GLU 147 HG2 -0.19 0.05 0.01 -0.04 2.34 2.17 1m9hA1 GLU 147 HG3 0.02 -0.07 -0.05 -0.04 2.34 2.20 1m9hA1 ARG 148 H -0.02 0.51 -0.21 -0.55 8.46 8.18 1m9hA1 ARG 148 HA 0.04 0.02 0.39 -0.75 4.34 4.04 1m9hA1 ARG 148 HB2 0.09 0.06 0.13 -0.04 1.90 2.13 1m9hA1 ARG 148 HB3 0.20 0.07 0.12 -0.04 1.80 2.14 1m9hA1 ARG 148 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 1m9hA1 ARG 148 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1m9hA1 ARG 148 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1m9hA1 ARG 148 HD3 -0.25 -0.08 -0.06 -0.04 3.22 2.79 1m9hA1 ILE 149 H 0.01 0.52 -0.08 -0.55 8.25 8.16 1m9hA1 ILE 149 HA 0.09 0.01 0.50 -0.75 4.18 4.02 1m9hA1 ILE 149 HB -0.33 -0.00 0.06 -0.04 1.89 1.58 1m9hA1 ILE 149 HG12 -0.27 0.08 0.15 -0.04 1.49 1.41 1m9hA1 ILE 149 HG13 -0.55 0.13 -0.11 -0.04 1.21 0.63 1m9hA1 ILE 149 HG23 0.16 0.02 -0.04 -0.04 0.93 1.03 1m9hA1 ILE 149 HD13 -1.14 -0.03 -0.06 -0.04 0.88 -0.39 1m9hA1 VAL 150 H -0.02 0.52 -0.16 -0.55 8.24 8.03 1m9hA1 VAL 150 HA 0.14 0.12 0.48 -0.75 4.13 4.11 1m9hA1 VAL 150 HB 0.14 0.08 0.12 -0.04 2.12 2.42 1m9hA1 VAL 150 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 1m9hA1 VAL 150 HG23 0.09 0.05 -0.02 -0.04 0.95 1.03 1m9hA1 ALA 151 H 0.07 0.61 -0.09 -0.55 8.40 8.44 1m9hA1 ALA 151 HA 0.08 0.04 0.40 -0.75 4.34 4.10 1m9hA1 ALA 151 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1m9hA1 ALA 152 H 0.09 0.43 -0.26 -0.55 8.40 8.11 1m9hA1 ALA 152 HA 0.06 0.07 0.55 -0.75 4.34 4.27 1m9hA1 ALA 152 HB3 0.08 -0.03 0.09 -0.04 1.41 1.51 1m9hA1 THR 153 H 0.17 0.29 -0.23 -0.55 8.28 7.97 1m9hA1 THR 153 HA 0.10 0.20 1.03 -0.75 4.39 4.96 1m9hA1 THR 153 HB 0.13 -0.03 0.03 -0.04 4.32 4.40 1m9hA1 THR 153 HG23 0.28 -0.02 -0.12 -0.04 1.22 1.32 1m9hA1 GLY 154 H 0.15 0.79 0.18 -0.55 8.43 9.00 1m9hA1 GLY 154 HA2 0.11 0.03 0.33 -0.51 4.01 3.97 1m9hA1 GLY 154 HA3 0.09 0.07 0.51 -0.51 4.01 4.16 1m9hA1 VAL 155 H 0.28 0.05 -0.35 -0.55 8.24 7.67 1m9hA1 VAL 155 HA 0.18 0.20 0.93 -0.75 4.13 4.68 1m9hA1 VAL 155 HB 0.33 -0.07 -0.03 -0.04 2.12 2.31 1m9hA1 VAL 155 HG13 0.18 -0.00 -0.18 -0.04 0.97 0.93 1m9hA1 VAL 155 HG23 0.04 0.05 -0.17 -0.04 0.95 0.84 1m9hA1 VAL 156 H 0.20 0.21 0.08 -0.55 8.24 8.18 1m9hA1 VAL 156 HA 0.15 0.10 0.72 -0.75 4.13 4.35 1m9hA1 VAL 156 HB 0.13 0.02 0.03 -0.04 2.12 2.26 1m9hA1 VAL 156 HG13 0.13 0.08 -0.07 -0.04 0.97 1.08 1m9hA1 VAL 156 HG23 0.12 0.00 -0.07 -0.04 0.95 0.97 1m9hA1 PRO 157 HA 0.43 0.10 0.38 -0.51 4.44 4.85 1m9hA1 PRO 157 HB2 -0.09 0.08 -0.07 -0.04 2.28 2.16 1m9hA1 PRO 157 HB3 -0.35 -0.10 0.07 -0.04 2.02 1.60 1m9hA1 PRO 157 HG2 -0.17 0.01 -0.03 -0.04 2.03 1.80 1m9hA1 PRO 157 HG3 -0.73 -0.04 0.00 -0.04 2.03 1.22 1m9hA1 PRO 157 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1m9hA1 PRO 157 HD3 -0.44 0.21 0.16 -0.04 3.65 3.53 1m9hA1 ALA 158 H 0.21 0.76 0.51 -0.55 8.40 9.33 1m9hA1 ALA 158 HA 0.10 0.10 0.59 -0.75 4.34 4.38 1m9hA1 ALA 158 HB3 0.12 -0.03 0.11 -0.04 1.41 1.56 1m9hA1 VAL 159 H 0.07 0.06 0.08 -0.55 8.24 7.91 1m9hA1 VAL 159 HA 0.05 0.39 0.83 -0.75 4.13 4.65 1m9hA1 VAL 159 HB 0.07 0.08 -0.14 -0.04 2.12 2.08 1m9hA1 VAL 159 HG13 0.08 0.03 -0.42 -0.04 0.97 0.61 1m9hA1 VAL 159 HG23 0.04 -0.05 -0.38 -0.04 0.95 0.52 1m9hA1 ASN 160 H 0.02 0.70 0.18 -0.55 8.53 8.88 1m9hA1 ASN 160 HA -0.08 0.19 0.78 -0.75 4.76 4.89 1m9hA1 ASN 160 HB2 -0.06 0.05 -0.17 -0.04 2.88 2.66 1m9hA1 ASN 160 HB3 -0.04 0.04 0.00 -0.04 2.79 2.75 1m9hA1 ASN 160 HD21 -0.08 0.28 -0.00 -0.04 7.03 7.19 1m9hA1 ASN 160 HD22 -0.09 0.02 -0.11 -0.04 7.74 7.51 1m9hA1 GLN 161 H -0.01 0.61 0.28 -0.55 8.47 8.80 1m9hA1 GLN 161 HA 0.14 0.29 0.94 -0.75 4.36 4.97 1m9hA1 GLN 161 HB2 0.10 0.01 -0.02 -0.04 2.15 2.21 1m9hA1 GLN 161 HB3 0.05 -0.06 0.14 -0.04 2.02 2.10 1m9hA1 GLN 161 HG2 0.64 -0.07 -0.26 -0.04 2.40 2.66 1m9hA1 GLN 161 HG3 0.53 0.12 -0.16 -0.04 2.39 2.84 1m9hA1 GLN 161 HE21 -0.26 -0.01 -0.20 -0.04 6.97 6.46 1m9hA1 GLN 161 HE22 0.03 0.04 -0.19 -0.04 7.69 7.52 1m9hA1 ILE 162 H -0.02 0.67 0.34 -0.55 8.25 8.69 1m9hA1 ILE 162 HA 0.02 0.06 0.96 -0.75 4.18 4.48 1m9hA1 ILE 162 HB -0.24 -0.02 0.03 -0.04 1.89 1.62 1m9hA1 ILE 162 HG12 -0.18 0.10 -0.06 -0.04 1.49 1.31 1m9hA1 ILE 162 HG13 -0.30 0.04 -0.36 -0.04 1.21 0.54 1m9hA1 ILE 162 HG23 -0.09 -0.04 -0.32 -0.04 0.93 0.44 1m9hA1 ILE 162 HD13 -0.27 -0.00 -0.13 -0.04 0.88 0.44 1m9hA1 GLU 163 H -0.78 0.07 0.14 -0.55 8.60 7.48 1m9hA1 GLU 163 HA -1.65 0.22 0.48 -0.75 4.29 2.59 1m9hA1 GLU 163 HB2 -1.67 -0.03 0.09 -0.04 2.09 0.44 1m9hA1 GLU 163 HB3 -0.35 -0.04 0.12 -0.04 1.99 1.68 1m9hA1 GLU 163 HG2 -0.11 0.11 -0.24 -0.04 2.34 2.06 1m9hA1 GLU 163 HG3 -0.60 0.03 -0.05 -0.04 2.34 1.69 1m9hA1 LEU 164 H -0.21 0.60 0.16 -0.55 8.37 8.38 1m9hA1 LEU 164 HA -0.28 0.29 0.73 -0.75 4.35 4.34 1m9hA1 LEU 164 HB2 -0.28 -0.01 -0.46 -0.04 1.64 0.86 1m9hA1 LEU 164 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.50 1m9hA1 LEU 164 HG -0.24 -0.02 0.09 -0.04 1.64 1.43 1m9hA1 LEU 164 HD13 -0.64 -0.01 -0.12 -0.04 0.93 0.11 1m9hA1 LEU 164 HD23 0.11 -0.00 -0.21 -0.04 0.89 0.76 1m9hA1 HIS 165 H -0.27 0.54 0.12 -0.55 8.41 8.25 1m9hA1 HIS 165 HA 0.43 0.24 0.48 -0.75 4.63 5.02 1m9hA1 HIS 165 HB2 0.18 -0.04 0.07 -0.04 3.26 3.44 1m9hA1 HIS 165 HB3 0.23 0.18 -0.03 -0.04 3.20 3.53 1m9hA1 HIS 165 HD2 0.07 0.16 -0.25 -0.04 6.97 6.91 1m9hA1 HIS 165 HE1 0.05 0.37 -0.14 -0.04 7.75 7.99 1m9hA1 PRO 166 HA -0.27 0.14 0.30 -0.51 4.44 4.10 1m9hA1 PRO 166 HB2 -0.16 -0.01 0.02 -0.04 2.28 2.08 1m9hA1 PRO 166 HB3 -0.64 0.19 0.08 -0.04 2.02 1.62 1m9hA1 PRO 166 HG2 -0.26 -0.01 0.06 -0.04 2.03 1.77 1m9hA1 PRO 166 HG3 -1.09 0.09 0.04 -0.04 2.03 1.03 1m9hA1 PRO 166 HD2 0.13 0.04 0.16 -0.04 3.68 3.96 1m9hA1 PRO 166 HD3 -0.02 0.26 0.18 -0.04 3.65 4.02 1m9hA1 ALA 167 H 0.38 0.06 -0.31 -0.55 8.40 7.99 1m9hA1 ALA 167 HA 0.00 0.32 0.40 -0.75 4.34 4.31 1m9hA1 ALA 167 HB3 -0.17 -0.00 0.04 -0.04 1.41 1.24 1m9hA1 TYR 168 H -0.10 0.40 -0.48 -0.55 8.29 7.57 1m9hA1 TYR 168 HA -0.11 -0.10 0.62 -0.75 4.56 4.22 1m9hA1 TYR 168 HB2 -0.08 0.03 -0.75 -0.04 3.06 2.21 1m9hA1 TYR 168 HB3 -0.48 0.02 -0.16 -0.04 2.98 2.33 1m9hA1 TYR 168 HD2 -0.16 -0.05 -0.06 -0.04 7.15 6.85 1m9hA1 TYR 168 HE2 -0.07 -0.00 0.01 -0.04 6.85 6.74 1m9hA1 GLN 169 H -0.15 0.07 0.04 -0.55 8.47 7.88 1m9hA1 GLN 169 HA -0.17 0.25 0.75 -0.75 4.36 4.43 1m9hA1 GLN 169 HB2 -0.01 -0.08 0.04 -0.04 2.15 2.05 1m9hA1 GLN 169 HB3 0.02 0.05 0.02 -0.04 2.02 2.06 1m9hA1 GLN 169 HG2 0.41 0.03 -0.15 -0.04 2.40 2.66 1m9hA1 GLN 169 HG3 0.12 -0.00 -0.22 -0.04 2.39 2.24 1m9hA1 GLN 169 HE21 0.16 0.23 0.21 -0.04 6.97 7.53 1m9hA1 GLN 169 HE22 0.12 0.40 0.14 -0.04 7.69 8.32 1m9hA1 GLN 170 H -0.51 0.02 -0.02 -0.55 8.47 7.41 1m9hA1 GLN 170 HA -0.29 -0.03 0.34 -0.75 4.36 3.63 1m9hA1 GLN 170 HB2 -0.32 0.20 -0.01 -0.04 2.15 1.98 1m9hA1 GLN 170 HB3 -0.26 -0.10 0.14 -0.04 2.02 1.76 1m9hA1 GLN 170 HG2 -1.04 -0.10 -0.03 -0.04 2.40 1.19 1m9hA1 GLN 170 HG3 -0.74 0.26 -0.25 -0.04 2.39 1.62 1m9hA1 GLN 170 HE21 -0.20 -0.24 0.07 -0.04 6.97 6.55 1m9hA1 GLN 170 HE22 -0.38 0.99 0.11 -0.04 7.69 8.37 1m9hA1 ARG 171 H -0.11 0.07 -0.19 -0.55 8.46 7.67 1m9hA1 ARG 171 HA -0.05 0.20 0.31 -0.75 4.34 4.05 1m9hA1 ARG 171 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.84 1m9hA1 ARG 171 HB3 -0.01 0.09 -0.00 -0.04 1.80 1.84 1m9hA1 ARG 171 HG2 0.00 0.13 -0.04 -0.04 1.67 1.72 1m9hA1 ARG 171 HG3 -0.04 -0.18 -0.05 -0.04 1.67 1.36 1m9hA1 ARG 171 HD2 0.01 -0.03 0.00 -0.04 3.22 3.15 1m9hA1 ARG 171 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 1m9hA1 GLU 172 H -0.05 0.05 -0.19 -0.55 8.60 7.87 1m9hA1 GLU 172 HA 0.03 0.13 0.40 -0.75 4.29 4.10 1m9hA1 GLU 172 HB2 -0.04 -0.07 0.06 -0.04 2.09 2.00 1m9hA1 GLU 172 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1m9hA1 GLU 172 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 1m9hA1 GLU 172 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 1m9hA1 ILE 173 H -0.07 0.18 -0.23 -0.55 8.25 7.57 1m9hA1 ILE 173 HA -0.00 0.01 0.46 -0.75 4.18 3.90 1m9hA1 ILE 173 HB -0.14 0.21 0.15 -0.04 1.89 2.07 1m9hA1 ILE 173 HG12 -0.16 -0.11 0.04 -0.04 1.49 1.21 1m9hA1 ILE 173 HG13 -0.12 -0.14 0.05 -0.04 1.21 0.96 1m9hA1 ILE 173 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.67 1m9hA1 ILE 173 HD13 -0.16 0.03 -0.01 -0.04 0.88 0.69 1m9hA1 THR 174 H -0.07 0.44 0.01 -0.55 8.28 8.11 1m9hA1 THR 174 HA -0.02 0.07 0.36 -0.75 4.39 4.05 1m9hA1 THR 174 HB 0.01 0.06 0.04 -0.04 4.32 4.39 1m9hA1 THR 174 HG23 -0.34 0.03 -0.02 -0.04 1.22 0.85 1m9hA1 ASP 175 H 0.05 0.51 -0.33 -0.55 8.40 8.08 1m9hA1 ASP 175 HA 0.04 0.08 0.49 -0.75 4.63 4.48 1m9hA1 ASP 175 HB2 0.06 0.04 0.19 -0.04 2.71 2.96 1m9hA1 ASP 175 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 1m9hA1 TRP 176 H 0.25 0.51 -0.04 -0.55 7.97 8.14 1m9hA1 TRP 176 HA 0.12 0.01 0.38 -0.75 4.62 4.38 1m9hA1 TRP 176 HB2 -0.01 0.02 0.18 -0.04 3.23 3.37 1m9hA1 TRP 176 HB3 -0.04 0.08 0.16 -0.04 3.23 3.39 1m9hA1 TRP 176 HD1 0.01 -0.03 0.01 -0.04 7.22 7.17 1m9hA1 TRP 176 HE1 -0.18 -0.01 -0.04 -0.04 10.20 9.94 1m9hA1 TRP 176 HE3 -0.07 0.09 -0.42 -0.04 7.59 7.15 1m9hA1 TRP 176 HZ2 -0.53 0.01 -0.14 -0.04 7.44 6.73 1m9hA1 TRP 176 HZ3 -0.15 0.05 -0.14 -0.04 7.13 6.85 1m9hA1 TRP 176 HH2 -0.29 0.07 -0.13 -0.04 7.19 6.79 1m9hA1 ALA 177 H 0.29 0.60 -0.25 -0.55 8.40 8.49 1m9hA1 ALA 177 HA 0.28 -0.05 0.32 -0.75 4.34 4.13 1m9hA1 ALA 177 HB3 0.13 0.11 -0.00 -0.04 1.41 1.60 1m9hA1 ALA 178 H 0.04 0.46 -0.16 -0.55 8.40 8.19 1m9hA1 ALA 178 HA -0.01 0.07 0.42 -0.75 4.34 4.06 1m9hA1 ALA 178 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1m9hA1 ALA 179 H -0.13 0.45 -0.22 -0.55 8.40 7.95 1m9hA1 ALA 179 HA -0.24 0.03 0.45 -0.75 4.34 3.81 1m9hA1 ALA 179 HB3 -0.39 -0.00 0.09 -0.04 1.41 1.06 1m9hA1 HIS 180 H -0.29 0.34 -0.31 -0.55 8.41 7.61 1m9hA1 HIS 180 HA -0.31 0.13 0.78 -0.75 4.63 4.47 1m9hA1 HIS 180 HB2 -0.86 0.00 0.03 -0.04 3.26 2.40 1m9hA1 HIS 180 HB3 -0.47 -0.05 0.09 -0.04 3.20 2.73 1m9hA1 HIS 180 HD2 -0.34 0.00 -0.04 -0.04 6.97 6.55 1m9hA1 HIS 180 HE1 -1.08 -0.10 -0.03 -0.04 7.75 6.50 1m9hA1 ASP 181 H -0.11 0.26 -0.29 -0.55 8.40 7.71 1m9hA1 ASP 181 HA -0.03 0.04 0.28 -0.75 4.63 4.18 1m9hA1 ASP 181 HB2 -0.02 0.11 -0.01 -0.04 2.71 2.75 1m9hA1 ASP 181 HB3 -0.01 -0.07 0.18 -0.04 2.70 2.75 1m9hA1 VAL 182 H 0.04 0.37 -0.18 -0.55 8.24 7.91 1m9hA1 VAL 182 HA 0.07 0.20 0.63 -0.75 4.13 4.27 1m9hA1 VAL 182 HB 0.17 -0.15 0.01 -0.04 2.12 2.11 1m9hA1 VAL 182 HG13 0.08 -0.01 -0.46 -0.04 0.97 0.54 1m9hA1 VAL 182 HG23 0.18 0.11 -0.16 -0.04 0.95 1.04 1m9hA1 LYS 183 H 0.06 0.59 0.32 -0.55 8.42 8.84 1m9hA1 LYS 183 HA 0.07 0.16 0.60 -0.75 4.32 4.40 1m9hA1 LYS 183 HB2 0.06 -0.05 0.04 -0.04 1.87 1.89 1m9hA1 LYS 183 HB3 0.08 0.02 -0.00 -0.04 1.79 1.85 1m9hA1 LYS 183 HG2 0.05 0.03 0.05 -0.04 1.46 1.55 1m9hA1 LYS 183 HG3 0.05 -0.03 -0.10 -0.04 1.46 1.33 1m9hA1 LYS 183 HD2 0.06 0.07 0.01 -0.04 1.69 1.79 1m9hA1 LYS 183 HD3 0.05 0.01 -0.18 -0.04 1.68 1.51 1m9hA1 LYS 183 HE2 0.02 0.11 0.01 -0.04 2.99 3.10 1m9hA1 LYS 183 HE3 0.03 -0.07 -0.06 -0.04 2.99 2.84 1m9hA1 ILE 184 H 0.11 0.30 0.15 -0.55 8.25 8.25 1m9hA1 ILE 184 HA -0.02 0.17 0.96 -0.75 4.18 4.54 1m9hA1 ILE 184 HB -0.05 0.07 0.10 -0.04 1.89 1.96 1m9hA1 ILE 184 HG12 -0.01 0.12 -0.14 -0.04 1.49 1.42 1m9hA1 ILE 184 HG13 -0.24 -0.04 -0.04 -0.04 1.21 0.85 1m9hA1 ILE 184 HG23 -0.57 -0.02 -0.29 -0.04 0.93 0.00 1m9hA1 ILE 184 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.62 1m9hA1 GLU 185 H 0.05 0.43 0.12 -0.55 8.60 8.65 1m9hA1 GLU 185 HA 0.21 0.24 0.86 -0.75 4.29 4.84 1m9hA1 GLU 185 HB2 0.24 -0.13 -0.01 -0.04 2.09 2.15 1m9hA1 GLU 185 HB3 0.78 -0.00 -0.15 -0.04 1.99 2.58 1m9hA1 GLU 185 HG2 0.41 0.11 -0.19 -0.04 2.34 2.62 1m9hA1 GLU 185 HG3 0.17 -0.02 -0.31 -0.04 2.34 2.14 1m9hA1 SER 186 H -0.05 0.74 0.23 -0.55 8.46 8.83 1m9hA1 SER 186 HA -0.12 0.18 0.76 -0.75 4.49 4.56 1m9hA1 SER 186 HB2 -0.22 -0.03 0.14 -0.04 3.95 3.80 1m9hA1 SER 186 HB3 0.03 0.12 -0.00 -0.04 3.93 4.04 1m9hA1 TRP 187 H -0.09 0.77 0.27 -0.55 7.97 8.38 1m9hA1 TRP 187 HA -0.09 0.17 0.90 -0.75 4.62 4.84 1m9hA1 TRP 187 HB2 0.13 -0.08 0.00 -0.04 3.23 3.24 1m9hA1 TRP 187 HB3 0.21 0.05 -0.17 -0.04 3.23 3.28 1m9hA1 TRP 187 HD1 -0.01 0.04 -0.52 -0.04 7.22 6.70 1m9hA1 TRP 187 HE1 -0.21 0.06 -0.05 -0.04 10.20 9.96 1m9hA1 TRP 187 HE3 0.10 0.01 -0.34 -0.04 7.59 7.32 1m9hA1 TRP 187 HZ2 0.02 0.07 0.01 -0.04 7.44 7.50 1m9hA1 TRP 187 HZ3 0.15 0.01 -0.11 -0.04 7.13 7.14 1m9hA1 TRP 187 HH2 0.22 -0.08 -0.01 -0.04 7.19 7.28 1m9hA1 GLY 188 H 0.39 0.13 0.12 -0.55 8.43 8.52 1m9hA1 GLY 188 HA2 0.26 -0.04 0.31 -0.51 4.01 4.02 1m9hA1 GLY 188 HA3 0.33 0.05 0.39 -0.51 4.01 4.27 1m9hA1 PRO 189 HA 0.13 0.51 0.36 -0.51 4.44 4.93 1m9hA1 PRO 189 HB2 -0.21 0.03 -0.08 -0.04 2.28 1.97 1m9hA1 PRO 189 HB3 -0.62 0.15 0.08 -0.04 2.02 1.59 1m9hA1 PRO 189 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.96 1m9hA1 PRO 189 HG3 -0.23 0.05 0.07 -0.04 2.03 1.87 1m9hA1 PRO 189 HD2 0.07 -0.07 0.14 -0.04 3.68 3.77 1m9hA1 PRO 189 HD3 -0.03 0.17 0.11 -0.04 3.65 3.86 1m9hA1 LEU 190 H 0.06 -0.03 -0.43 -0.55 8.37 7.42 1m9hA1 LEU 190 HA 0.07 0.28 0.86 -0.75 4.35 4.80 1m9hA1 LEU 190 HB2 0.03 -0.08 0.06 -0.04 1.64 1.61 1m9hA1 LEU 190 HB3 0.01 -0.03 0.19 -0.04 1.64 1.77 1m9hA1 LEU 190 HG 0.09 -0.01 -0.15 -0.04 1.64 1.53 1m9hA1 LEU 190 HD13 0.14 0.01 0.01 -0.04 0.93 1.04 1m9hA1 LEU 190 HD23 0.30 0.04 -0.00 -0.04 0.89 1.19 1m9hA1 GLY 191 H -0.03 0.76 -0.21 -0.55 8.43 8.40 1m9hA1 GLY 191 HA2 -0.47 0.12 0.28 -0.51 4.01 3.43 1m9hA1 GLY 191 HA3 -0.51 0.05 0.40 -0.51 4.01 3.44 1m9hA1 GLN 192 H -0.03 0.03 -0.45 -0.55 8.47 7.47 1m9hA1 GLN 192 HA 0.03 0.02 0.26 -0.75 4.36 3.92 1m9hA1 GLN 192 HB2 0.09 0.23 -0.14 -0.04 2.15 2.28 1m9hA1 GLN 192 HB3 0.10 0.05 0.18 -0.04 2.02 2.31 1m9hA1 GLN 192 HG2 0.24 0.02 -0.00 -0.04 2.40 2.61 1m9hA1 GLN 192 HG3 0.21 -0.15 -0.12 -0.04 2.39 2.29 1m9hA1 GLN 192 HE21 0.57 -0.01 -0.08 -0.04 6.97 7.41 1m9hA1 GLN 192 HE22 0.43 -0.03 -0.06 -0.04 7.69 8.00 1m9hA1 GLY 193 H -0.22 0.18 -0.47 -0.55 8.43 7.37 1m9hA1 GLY 193 HA2 -0.27 0.00 0.30 -0.51 4.01 3.54 1m9hA1 GLY 193 HA3 -0.10 0.08 0.38 -0.51 4.01 3.86 1m9hA1 LYS 194 H -0.09 0.57 -0.37 -0.55 8.42 7.98 1m9hA1 LYS 194 HA 0.00 0.13 0.54 -0.75 4.32 4.24 1m9hA1 LYS 194 HB2 0.10 0.00 0.11 -0.04 1.87 2.04 1m9hA1 LYS 194 HB3 0.07 -0.02 0.17 -0.04 1.79 1.97 1m9hA1 LYS 194 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 1m9hA1 LYS 194 HG3 0.05 0.06 0.01 -0.04 1.46 1.53 1m9hA1 LYS 194 HD2 0.11 0.03 0.04 -0.04 1.69 1.83 1m9hA1 LYS 194 HD3 0.07 -0.01 0.07 -0.04 1.68 1.77 1m9hA1 LYS 194 HE2 0.08 -0.03 0.02 -0.04 2.99 3.01 1m9hA1 LYS 194 HE3 0.10 0.01 0.02 -0.04 2.99 3.08 1m9hA1 TYR 195 H -0.32 0.09 -0.28 -0.55 8.29 7.22 1m9hA1 TYR 195 HA -0.07 0.20 0.55 -0.75 4.56 4.49 1m9hA1 TYR 195 HB2 -0.06 -0.06 0.08 -0.04 3.06 2.98 1m9hA1 TYR 195 HB3 -0.06 0.19 -0.19 -0.04 2.98 2.89 1m9hA1 TYR 195 HD2 -0.11 0.04 -0.33 -0.04 7.15 6.71 1m9hA1 TYR 195 HE2 -0.34 0.01 -0.10 -0.04 6.85 6.38 1m9hA1 ASP 196 H 0.11 0.24 0.06 -0.55 8.40 8.25 1m9hA1 ASP 196 HA -0.15 0.08 0.58 -0.75 4.63 4.39 1m9hA1 ASP 196 HB2 0.00 0.08 0.10 -0.04 2.71 2.84 1m9hA1 ASP 196 HB3 0.04 0.06 0.19 -0.04 2.70 2.94 1m9hA1 LEU 197 H -0.58 0.48 0.23 -0.55 8.37 7.95 1m9hA1 LEU 197 HA -0.05 0.17 0.63 -0.75 4.35 4.34 1m9hA1 LEU 197 HB2 -1.04 0.01 -0.04 -0.04 1.64 0.52 1m9hA1 LEU 197 HB3 -0.82 0.05 0.12 -0.04 1.64 0.95 1m9hA1 LEU 197 HG -0.07 -0.01 -0.24 -0.04 1.64 1.27 1m9hA1 LEU 197 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1m9hA1 LEU 197 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.67 1m9hA1 PHE 198 H -0.40 0.13 0.09 -0.55 8.34 7.61 1m9hA1 PHE 198 HA -0.06 0.10 0.35 -0.75 4.62 4.25 1m9hA1 PHE 198 HB2 -0.06 0.03 0.04 -0.04 3.15 3.12 1m9hA1 PHE 198 HB3 -0.05 0.03 0.11 -0.04 3.06 3.11 1m9hA1 PHE 198 HD2 -0.07 0.05 -0.08 -0.04 7.28 7.14 1m9hA1 PHE 198 HE2 -0.08 0.06 -0.01 -0.04 7.38 7.30 1m9hA1 PHE 198 HZ -0.09 0.03 0.05 -0.04 7.32 7.27 1m9hA1 GLY 199 H 0.03 -0.00 -0.83 -0.55 8.43 7.07 1m9hA1 GLY 199 HA2 0.05 0.15 0.58 -0.51 4.01 4.29 1m9hA1 GLY 199 HA3 0.03 -0.00 0.17 -0.51 4.01 3.69 1m9hA1 ALA 200 H 0.03 0.32 -0.29 -0.55 8.40 7.92 1m9hA1 ALA 200 HA 0.02 0.03 0.45 -0.75 4.34 4.08 1m9hA1 ALA 200 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1m9hA1 GLU 201 H 0.01 0.16 0.22 -0.55 8.60 8.44 1m9hA1 GLU 201 HA 0.01 0.11 0.51 -0.75 4.29 4.16 1m9hA1 GLU 201 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1m9hA1 GLU 201 HB3 0.00 0.04 0.09 -0.04 1.99 2.09 1m9hA1 GLU 201 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 1m9hA1 GLU 201 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1m9hA1 PRO 202 HA -0.00 0.09 0.40 -0.51 4.44 4.42 1m9hA1 PRO 202 HB2 -0.07 0.04 -0.20 -0.04 2.28 2.00 1m9hA1 PRO 202 HB3 -0.03 0.00 -0.25 -0.04 2.02 1.71 1m9hA1 PRO 202 HG2 -0.04 0.10 0.01 -0.04 2.03 2.06 1m9hA1 PRO 202 HG3 -0.01 0.10 -0.00 -0.04 2.03 2.07 1m9hA1 PRO 202 HD2 -0.01 -0.03 0.08 -0.04 3.68 3.68 1m9hA1 PRO 202 HD3 -0.00 0.13 0.10 -0.04 3.65 3.83 1m9hA1 VAL 203 H -0.02 0.15 -0.56 -0.55 8.24 7.26 1m9hA1 VAL 203 HA -0.02 0.08 0.40 -0.75 4.13 3.84 1m9hA1 VAL 203 HB 0.03 0.29 0.04 -0.04 2.12 2.43 1m9hA1 VAL 203 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 1m9hA1 VAL 203 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.84 1m9hA1 THR 204 H 0.01 0.53 -0.06 -0.55 8.28 8.21 1m9hA1 THR 204 HA 0.00 0.01 0.44 -0.75 4.39 4.09 1m9hA1 THR 204 HB 0.01 -0.04 0.02 -0.04 4.32 4.26 1m9hA1 THR 204 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 1m9hA1 ALA 205 H 0.01 0.62 -0.22 -0.55 8.40 8.27 1m9hA1 ALA 205 HA 0.01 0.03 0.41 -0.75 4.34 4.05 1m9hA1 ALA 205 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1m9hA1 ALA 206 H 0.04 0.40 -0.30 -0.55 8.40 8.00 1m9hA1 ALA 206 HA 0.15 0.03 0.45 -0.75 4.34 4.23 1m9hA1 ALA 206 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 1m9hA1 ALA 207 H 0.05 0.49 -0.16 -0.55 8.40 8.24 1m9hA1 ALA 207 HA 0.05 0.02 0.29 -0.75 4.34 3.95 1m9hA1 ALA 207 HB3 -0.02 0.08 -0.22 -0.04 1.41 1.21 1m9hA1 ALA 208 H 0.01 0.63 -0.07 -0.55 8.40 8.43 1m9hA1 ALA 208 HA -0.02 0.02 0.46 -0.75 4.34 4.05 1m9hA1 ALA 208 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1m9hA1 ALA 209 H 0.03 0.37 -0.41 -0.55 8.40 7.84 1m9hA1 ALA 209 HA -0.09 -0.01 0.38 -0.75 4.34 3.88 1m9hA1 ALA 209 HB3 -0.03 0.01 0.16 -0.04 1.41 1.51 1m9hA1 HIS 210 H 0.05 0.24 -0.81 -0.55 8.41 7.34 1m9hA1 HIS 210 HA -0.01 0.17 0.89 -0.75 4.63 4.93 1m9hA1 HIS 210 HB2 -0.03 0.03 -0.03 -0.04 3.26 3.20 1m9hA1 HIS 210 HB3 -0.10 -0.05 0.04 -0.04 3.20 3.05 1m9hA1 HIS 210 HD2 0.15 -0.05 0.06 -0.04 6.97 7.10 1m9hA1 HIS 210 HE1 0.08 -0.26 0.05 -0.04 7.75 7.58 1m9hA1 GLY 211 H -0.03 0.26 0.05 -0.55 8.43 8.16 1m9hA1 GLY 211 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.77 1m9hA1 GLY 211 HA3 -0.06 0.04 0.51 -0.51 4.01 3.98 1m9hA1 LYS 212 H -0.08 0.68 0.09 -0.55 8.42 8.55 1m9hA1 LYS 212 HA -0.18 0.20 0.87 -0.75 4.32 4.45 1m9hA1 LYS 212 HB2 -0.25 -0.03 -0.07 -0.04 1.87 1.48 1m9hA1 LYS 212 HB3 -0.32 -0.12 0.06 -0.04 1.79 1.36 1m9hA1 LYS 212 HG2 -0.46 0.16 -0.66 -0.04 1.46 0.46 1m9hA1 LYS 212 HG3 -1.65 -0.04 -0.18 -0.04 1.46 -0.45 1m9hA1 LYS 212 HD2 -0.56 -0.02 0.02 -0.04 1.69 1.09 1m9hA1 LYS 212 HD3 -0.33 0.07 0.00 -0.04 1.68 1.38 1m9hA1 LYS 212 HE2 -0.37 0.06 -0.08 -0.04 2.99 2.55 1m9hA1 LYS 212 HE3 -1.47 -0.10 -0.10 -0.04 2.99 1.28 1m9hA1 THR 213 H -0.13 0.14 0.12 -0.55 8.28 7.87 1m9hA1 THR 213 HA -0.11 0.24 0.67 -0.75 4.39 4.43 1m9hA1 THR 213 HB -0.21 -0.02 0.14 -0.04 4.32 4.20 1m9hA1 THR 213 HG23 -0.08 0.05 0.00 -0.04 1.22 1.15 1m9hA1 PRO 214 HA -0.06 0.18 0.39 -0.51 4.44 4.44 1m9hA1 PRO 214 HB2 -0.43 -0.07 0.08 -0.04 2.28 1.82 1m9hA1 PRO 214 HB3 -0.01 0.12 0.05 -0.04 2.02 2.14 1m9hA1 PRO 214 HG2 -0.19 0.02 0.13 -0.04 2.03 1.95 1m9hA1 PRO 214 HG3 -0.06 0.15 0.10 -0.04 2.03 2.17 1m9hA1 PRO 214 HD2 -0.22 0.07 0.24 -0.04 3.68 3.74 1m9hA1 PRO 214 HD3 -0.11 0.26 0.19 -0.04 3.65 3.96 1m9hA1 ALA 215 H -0.66 0.16 -0.07 -0.55 8.40 7.28 1m9hA1 ALA 215 HA -0.07 0.04 0.33 -0.75 4.34 3.88 1m9hA1 ALA 215 HB3 -0.36 0.02 0.03 -0.04 1.41 1.06 1m9hA1 GLN 216 H -0.12 0.01 -0.42 -0.55 8.47 7.39 1m9hA1 GLN 216 HA 0.05 0.12 0.33 -0.75 4.36 4.10 1m9hA1 GLN 216 HB2 -0.08 -0.05 0.09 -0.04 2.15 2.07 1m9hA1 GLN 216 HB3 0.02 0.12 -0.05 -0.04 2.02 2.08 1m9hA1 GLN 216 HG2 0.01 0.21 -0.11 -0.04 2.40 2.47 1m9hA1 GLN 216 HG3 -0.05 -0.21 -0.09 -0.04 2.39 2.01 1m9hA1 GLN 216 HE21 -0.05 -0.05 0.12 -0.04 6.97 6.96 1m9hA1 GLN 216 HE22 -0.00 0.78 0.19 -0.04 7.69 8.61 1m9hA1 ALA 217 H 0.03 0.47 -0.19 -0.55 8.40 8.16 1m9hA1 ALA 217 HA 0.26 0.06 0.34 -0.75 4.34 4.25 1m9hA1 ALA 217 HB3 0.08 0.00 -0.00 -0.04 1.41 1.45 1m9hA1 VAL 218 H 0.09 0.59 -0.15 -0.55 8.24 8.21 1m9hA1 VAL 218 HA 0.10 0.00 0.43 -0.75 4.13 3.91 1m9hA1 VAL 218 HB 0.20 0.09 0.14 -0.04 2.12 2.51 1m9hA1 VAL 218 HG13 0.26 -0.03 -0.07 -0.04 0.97 1.09 1m9hA1 VAL 218 HG23 0.08 -0.00 -0.03 -0.04 0.95 0.96 1m9hA1 LEU 219 H 0.16 0.61 -0.08 -0.55 8.37 8.51 1m9hA1 LEU 219 HA 0.24 -0.03 0.40 -0.75 4.35 4.21 1m9hA1 LEU 219 HB2 0.08 0.12 0.16 -0.04 1.64 1.95 1m9hA1 LEU 219 HB3 0.03 0.06 -0.01 -0.04 1.64 1.68 1m9hA1 LEU 219 HG 0.10 0.06 0.01 -0.04 1.64 1.77 1m9hA1 LEU 219 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1m9hA1 LEU 219 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1m9hA1 ARG 220 H 0.10 0.56 -0.22 -0.55 8.46 8.35 1m9hA1 ARG 220 HA -0.19 0.09 0.40 -0.75 4.34 3.89 1m9hA1 ARG 220 HB2 -0.26 0.12 0.09 -0.04 1.90 1.81 1m9hA1 ARG 220 HB3 -0.08 0.04 0.07 -0.04 1.80 1.80 1m9hA1 ARG 220 HG2 -1.01 -0.10 -0.14 -0.04 1.67 0.38 1m9hA1 ARG 220 HG3 -0.37 -0.13 -0.07 -0.04 1.67 1.06 1m9hA1 ARG 220 HD2 -0.52 0.00 0.12 -0.04 3.22 2.78 1m9hA1 ARG 220 HD3 -1.35 0.12 -0.03 -0.04 3.22 1.92 1m9hA1 TRP 221 H 0.28 0.41 -0.34 -0.55 7.97 7.78 1m9hA1 TRP 221 HA -0.12 -0.03 0.42 -0.75 4.62 4.13 1m9hA1 TRP 221 HB2 -0.05 -0.03 0.06 -0.04 3.23 3.17 1m9hA1 TRP 221 HB3 -0.04 0.17 0.18 -0.04 3.23 3.51 1m9hA1 TRP 221 HD1 -0.06 -0.07 0.03 -0.04 7.22 7.08 1m9hA1 TRP 221 HE1 -0.05 0.02 -0.11 -0.04 10.20 10.02 1m9hA1 TRP 221 HE3 -0.42 0.18 -0.04 -0.04 7.59 7.27 1m9hA1 TRP 221 HZ2 -0.04 0.01 -0.15 -0.04 7.44 7.22 1m9hA1 TRP 221 HZ3 -0.79 0.01 -0.19 -0.04 7.13 6.12 1m9hA1 TRP 221 HH2 -0.09 -0.00 -0.44 -0.04 7.19 6.63 1m9hA1 HIS 222 H 0.39 0.45 -0.13 -0.55 8.41 8.58 1m9hA1 HIS 222 HA -0.46 -0.03 0.30 -0.75 4.63 3.68 1m9hA1 HIS 222 HB2 0.10 0.21 0.16 -0.04 3.26 3.68 1m9hA1 HIS 222 HB3 0.09 0.01 -0.15 -0.04 3.20 3.10 1m9hA1 HIS 222 HD2 0.37 0.23 -0.05 -0.04 6.97 7.46 1m9hA1 HIS 222 HE1 0.29 0.39 -0.19 -0.04 7.75 8.19 1m9hA1 LEU 223 H 0.03 0.50 -0.15 -0.55 8.37 8.20 1m9hA1 LEU 223 HA -0.04 0.20 0.41 -0.75 4.35 4.17 1m9hA1 LEU 223 HB2 -0.12 0.06 0.19 -0.04 1.64 1.73 1m9hA1 LEU 223 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 1m9hA1 LEU 223 HG 0.03 0.01 0.08 -0.04 1.64 1.72 1m9hA1 LEU 223 HD13 -0.22 -0.04 -0.18 -0.04 0.93 0.46 1m9hA1 LEU 223 HD23 0.14 0.03 -0.03 -0.04 0.89 0.99 1m9hA1 GLN 224 H -0.18 0.76 -0.02 -0.55 8.47 8.49 1m9hA1 GLN 224 HA -0.17 0.06 0.46 -0.75 4.36 3.95 1m9hA1 GLN 224 HB2 -0.18 0.06 0.15 -0.04 2.15 2.14 1m9hA1 GLN 224 HB3 -0.17 -0.08 0.02 -0.04 2.02 1.74 1m9hA1 GLN 224 HG2 -0.13 -0.00 0.09 -0.04 2.40 2.31 1m9hA1 GLN 224 HG3 -0.18 0.09 0.09 -0.04 2.39 2.34 1m9hA1 GLN 224 HE21 -0.08 0.36 0.06 -0.04 6.97 7.26 1m9hA1 GLN 224 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 1m9hA1 LYS 225 H -0.58 0.48 -0.35 -0.55 8.42 7.41 1m9hA1 LYS 225 HA -0.50 -0.01 0.51 -0.75 4.32 3.57 1m9hA1 LYS 225 HB2 -1.61 0.10 0.11 -0.04 1.87 0.43 1m9hA1 LYS 225 HB3 -1.33 -0.10 0.10 -0.04 1.79 0.42 1m9hA1 LYS 225 HG2 -0.66 -0.09 -0.01 -0.04 1.46 0.65 1m9hA1 LYS 225 HG3 -0.87 0.09 0.02 -0.04 1.46 0.65 1m9hA1 LYS 225 HD2 -2.35 -0.09 -0.11 -0.04 1.69 -0.91 1m9hA1 LYS 225 HD3 -2.37 0.02 -0.24 -0.04 1.68 -0.95 1m9hA1 LYS 225 HE2 -1.00 -0.06 -0.12 -0.04 2.99 1.78 1m9hA1 LYS 225 HE3 -0.64 0.03 -0.05 -0.04 2.99 2.29 1m9hA1 GLY 226 H -0.37 0.43 -0.59 -0.55 8.43 7.35 1m9hA1 GLY 226 HA2 -0.12 0.09 0.31 -0.51 4.01 3.78 1m9hA1 GLY 226 HA3 -0.15 -0.00 0.53 -0.51 4.01 3.88 1m9hA1 PHE 227 H -0.43 0.47 -0.03 -0.55 8.34 7.81 1m9hA1 PHE 227 HA -0.01 0.13 0.77 -0.75 4.62 4.75 1m9hA1 PHE 227 HB2 0.03 -0.09 -0.13 -0.04 3.15 2.92 1m9hA1 PHE 227 HB3 0.01 -0.01 0.02 -0.04 3.06 3.03 1m9hA1 PHE 227 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.02 1m9hA1 PHE 227 HE2 -0.34 -0.03 -0.08 -0.04 7.38 6.89 1m9hA1 PHE 227 HZ -0.26 -0.06 -0.05 -0.04 7.32 6.90 1m9hA1 VAL 228 H 0.20 0.69 0.42 -0.55 8.24 9.00 1m9hA1 VAL 228 HA 0.15 0.35 0.82 -0.75 4.13 4.69 1m9hA1 VAL 228 HB 0.27 -0.18 0.01 -0.04 2.12 2.18 1m9hA1 VAL 228 HG13 0.39 0.00 -0.25 -0.04 0.97 1.08 1m9hA1 VAL 228 HG23 0.11 0.01 -0.17 -0.04 0.95 0.87 1m9hA1 VAL 229 H 0.09 0.81 0.37 -0.55 8.24 8.96 1m9hA1 VAL 229 HA -0.60 0.14 1.03 -0.75 4.13 3.95 1m9hA1 VAL 229 HB -0.23 -0.13 0.11 -0.04 2.12 1.84 1m9hA1 VAL 229 HG13 -0.28 0.01 -0.14 -0.04 0.97 0.53 1m9hA1 VAL 229 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 1m9hA1 PHE 230 H -0.79 0.12 0.01 -0.55 8.34 7.12 1m9hA1 PHE 230 HA 0.03 0.52 0.62 -0.75 4.62 5.04 1m9hA1 PHE 230 HB2 -0.05 -0.14 -0.13 -0.04 3.15 2.79 1m9hA1 PHE 230 HB3 -0.23 0.03 -0.34 -0.04 3.06 2.48 1m9hA1 PHE 230 HD2 -0.03 0.04 -0.40 -0.04 7.28 6.85 1m9hA1 PHE 230 HE2 0.13 -0.03 -0.30 -0.04 7.38 7.14 1m9hA1 PHE 230 HZ 0.12 -0.07 -0.36 -0.04 7.32 6.98 1m9hA1 PRO 231 HA 0.03 -0.12 0.47 -0.51 4.44 4.31 1m9hA1 PRO 231 HB2 0.08 0.10 -0.09 -0.04 2.28 2.33 1m9hA1 PRO 231 HB3 0.04 -0.09 0.11 -0.04 2.02 2.03 1m9hA1 PRO 231 HG2 0.15 0.10 -0.01 -0.04 2.03 2.23 1m9hA1 PRO 231 HG3 0.07 0.04 0.03 -0.04 2.03 2.12 1m9hA1 PRO 231 HD2 0.18 0.39 0.12 -0.04 3.68 4.33 1m9hA1 PRO 231 HD3 0.01 0.06 -0.04 -0.04 3.65 3.64 1m9hA1 GLY 232 H 0.05 -0.03 0.23 -0.55 8.43 8.14 1m9hA1 GLY 232 HA2 -0.17 0.31 0.78 -0.51 4.01 4.43 1m9hA1 GLY 232 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.81 1m9hA1 SER 233 H 0.03 0.35 0.15 -0.55 8.46 8.44 1m9hA1 SER 233 HA 0.10 -0.04 0.39 -0.75 4.49 4.19 1m9hA1 SER 233 HB2 0.21 -0.18 0.04 -0.04 3.95 3.98 1m9hA1 SER 233 HB3 0.16 0.26 -0.08 -0.04 3.93 4.23 1m9hA1 VAL 234 H 0.09 0.05 0.16 -0.55 8.24 7.98 1m9hA1 VAL 234 HA 0.10 0.31 0.95 -0.75 4.13 4.73 1m9hA1 VAL 234 HB 0.03 0.02 0.10 -0.04 2.12 2.24 1m9hA1 VAL 234 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 1m9hA1 VAL 234 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 1m9hA1 ARG 235 H 0.05 -0.02 0.09 -0.55 8.46 8.03 1m9hA1 ARG 235 HA -0.04 0.16 0.65 -0.75 4.34 4.36 1m9hA1 ARG 235 HB2 -0.11 0.10 0.11 -0.04 1.90 1.96 1m9hA1 ARG 235 HB3 -0.23 -0.01 0.17 -0.04 1.80 1.69 1m9hA1 ARG 235 HG2 -0.23 -0.36 -0.11 -0.04 1.67 0.93 1m9hA1 ARG 235 HG3 -0.14 0.11 0.08 -0.04 1.67 1.68 1m9hA1 ARG 235 HD2 -1.04 -0.00 -0.00 -0.04 3.22 2.14 1m9hA1 ARG 235 HD3 -0.28 0.07 0.01 -0.04 3.22 2.97 1m9hA1 ARG 236 H -0.03 0.25 0.21 -0.55 8.46 8.34 1m9hA1 ARG 236 HA 0.01 0.15 0.36 -0.75 4.34 4.10 1m9hA1 ARG 236 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 1m9hA1 ARG 236 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1m9hA1 ARG 236 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.51 1m9hA1 ARG 236 HG3 0.01 0.07 0.04 -0.04 1.67 1.76 1m9hA1 ARG 236 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 1m9hA1 ARG 236 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1m9hA1 GLU 237 H -0.07 0.04 -0.26 -0.55 8.60 7.76 1m9hA1 GLU 237 HA 0.00 0.15 0.37 -0.75 4.29 4.07 1m9hA1 GLU 237 HB2 -0.06 0.05 0.07 -0.04 2.09 2.11 1m9hA1 GLU 237 HB3 -0.21 -0.08 0.04 -0.04 1.99 1.70 1m9hA1 GLU 237 HG2 0.01 -0.02 -0.25 -0.04 2.34 2.04 1m9hA1 GLU 237 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1m9hA1 HIS 238 H -0.06 0.14 -0.30 -0.55 8.41 7.65 1m9hA1 HIS 238 HA 0.04 0.09 0.56 -0.75 4.63 4.56 1m9hA1 HIS 238 HB2 0.06 0.05 0.06 -0.04 3.26 3.39 1m9hA1 HIS 238 HB3 0.07 0.05 -0.01 -0.04 3.20 3.27 1m9hA1 HIS 238 HD2 0.00 0.07 -0.21 -0.04 6.97 6.79 1m9hA1 HIS 238 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 1m9hA1 LEU 239 H 0.12 0.32 -0.23 -0.55 8.37 8.03 1m9hA1 LEU 239 HA 0.23 0.08 0.28 -0.75 4.35 4.19 1m9hA1 LEU 239 HB2 0.06 -0.05 0.12 -0.04 1.64 1.73 1m9hA1 LEU 239 HB3 0.17 0.09 -0.13 -0.04 1.64 1.73 1m9hA1 LEU 239 HG -0.03 -0.04 -0.30 -0.04 1.64 1.23 1m9hA1 LEU 239 HD13 -0.34 0.01 -0.15 -0.04 0.93 0.41 1m9hA1 LEU 239 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 1m9hA1 GLU 240 H 0.11 0.53 -0.08 -0.55 8.60 8.61 1m9hA1 GLU 240 HA 0.10 0.15 0.40 -0.75 4.29 4.18 1m9hA1 GLU 240 HB2 0.06 -0.01 0.05 -0.04 2.09 2.14 1m9hA1 GLU 240 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 1m9hA1 GLU 240 HG2 0.06 0.01 0.04 -0.04 2.34 2.42 1m9hA1 GLU 240 HG3 0.06 0.55 0.18 -0.04 2.34 3.09 1m9hA1 GLU 241 H 0.11 0.28 -0.34 -0.55 8.60 8.10 1m9hA1 GLU 241 HA 0.04 0.06 0.40 -0.75 4.29 4.04 1m9hA1 GLU 241 HB2 0.08 0.09 0.17 -0.04 2.09 2.38 1m9hA1 GLU 241 HB3 0.13 -0.03 0.22 -0.04 1.99 2.27 1m9hA1 GLU 241 HG2 0.00 -0.02 -0.25 -0.04 2.34 2.03 1m9hA1 GLU 241 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1m9hA1 ASN 242 H 0.15 0.72 -0.20 -0.55 8.53 8.65 1m9hA1 ASN 242 HA 0.07 -0.05 0.31 -0.75 4.76 4.34 1m9hA1 ASN 242 HB2 0.28 0.14 0.02 -0.04 2.88 3.28 1m9hA1 ASN 242 HB3 0.19 -0.03 0.00 -0.04 2.79 2.90 1m9hA1 ASN 242 HD21 0.10 -0.16 -0.13 -0.04 7.03 6.80 1m9hA1 ASN 242 HD22 0.19 0.06 -0.21 -0.04 7.74 7.75 1m9hA1 LEU 243 H 0.11 0.28 -0.65 -0.55 8.37 7.55 1m9hA1 LEU 243 HA 0.04 0.06 0.55 -0.75 4.35 4.25 1m9hA1 LEU 243 HB2 -0.07 0.13 0.07 -0.04 1.64 1.73 1m9hA1 LEU 243 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.65 1m9hA1 LEU 243 HG -0.08 0.01 -0.04 -0.04 1.64 1.49 1m9hA1 LEU 243 HD13 -0.89 -0.02 -0.14 -0.04 0.93 -0.16 1m9hA1 LEU 243 HD23 -0.22 -0.02 -0.21 -0.04 0.89 0.40 1m9hA1 ASP 244 H 0.05 0.33 -0.26 -0.55 8.40 7.97 1m9hA1 ASP 244 HA 0.09 0.10 0.64 -0.75 4.63 4.70 1m9hA1 ASP 244 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 1m9hA1 ASP 244 HB3 0.01 -0.00 0.27 -0.04 2.70 2.93 1m9hA1 VAL 245 H -0.07 0.50 -0.18 -0.55 8.24 7.94 1m9hA1 VAL 245 HA 0.39 0.15 0.95 -0.75 4.13 4.87 1m9hA1 VAL 245 HB -0.18 -0.05 0.12 -0.04 2.12 1.96 1m9hA1 VAL 245 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.78 1m9hA1 VAL 245 HG23 -0.65 0.04 -0.15 -0.04 0.95 0.15 1m9hA1 PHE 246 H 0.11 0.20 0.13 -0.55 8.34 8.24 1m9hA1 PHE 246 HA -0.03 0.26 0.98 -0.75 4.62 5.07 1m9hA1 PHE 246 HB2 0.02 0.09 0.12 -0.04 3.15 3.34 1m9hA1 PHE 246 HB3 -0.00 -0.02 0.19 -0.04 3.06 3.18 1m9hA1 PHE 246 HD2 -0.01 0.05 0.12 -0.04 7.28 7.40 1m9hA1 PHE 246 HE2 -0.01 0.04 0.03 -0.04 7.38 7.39 1m9hA1 PHE 246 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 1m9hA1 ASP 247 H 0.20 -0.00 -0.14 -0.55 8.40 7.91 1m9hA1 ASP 247 HA 0.14 0.08 0.45 -0.75 4.63 4.54 1m9hA1 ASP 247 HB2 0.15 -0.05 0.01 -0.04 2.71 2.77 1m9hA1 ASP 247 HB3 0.22 0.04 -0.13 -0.04 2.70 2.79 1m9hA1 PHE 248 H 0.33 0.14 -0.33 -0.55 8.34 7.92 1m9hA1 PHE 248 HA 0.01 0.20 0.79 -0.75 4.62 4.87 1m9hA1 PHE 248 HB2 -0.05 -0.04 0.09 -0.04 3.15 3.11 1m9hA1 PHE 248 HB3 0.01 0.05 -0.17 -0.04 3.06 2.92 1m9hA1 PHE 248 HD2 -0.29 -0.10 -0.18 -0.04 7.28 6.67 1m9hA1 PHE 248 HE2 -0.14 -0.06 -0.05 -0.04 7.38 7.08 1m9hA1 PHE 248 HZ -0.09 0.04 -0.28 -0.04 7.32 6.95 1m9hA1 ASP 249 H -0.01 0.28 0.15 -0.55 8.40 8.27 1m9hA1 ASP 249 HA -0.48 0.11 0.55 -0.75 4.63 4.06 1m9hA1 ASP 249 HB2 -0.12 0.04 0.04 -0.04 2.71 2.62 1m9hA1 ASP 249 HB3 -0.15 0.16 0.00 -0.04 2.70 2.67 1m9hA1 LEU 250 H -0.23 0.18 0.09 -0.55 8.37 7.87 1m9hA1 LEU 250 HA -0.12 0.13 0.66 -0.75 4.35 4.27 1m9hA1 LEU 250 HB2 -0.07 0.04 0.02 -0.04 1.64 1.59 1m9hA1 LEU 250 HB3 0.03 0.01 -0.08 -0.04 1.64 1.55 1m9hA1 LEU 250 HG 0.06 -0.06 -0.05 -0.04 1.64 1.54 1m9hA1 LEU 250 HD13 -0.20 0.02 -0.21 -0.04 0.93 0.50 1m9hA1 LEU 250 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 1m9hA1 THR 251 H 0.13 0.09 0.17 -0.55 8.28 8.12 1m9hA1 THR 251 HA 0.04 0.25 0.58 -0.75 4.39 4.51 1m9hA1 THR 251 HB 0.04 -0.06 0.17 -0.04 4.32 4.44 1m9hA1 THR 251 HG23 0.09 0.07 0.06 -0.04 1.22 1.40 1m9hA1 ASP 252 H 0.02 0.23 0.18 -0.55 8.40 8.28 1m9hA1 ASP 252 HA 0.01 0.16 0.42 -0.75 4.63 4.47 1m9hA1 ASP 252 HB2 0.01 -0.03 0.15 -0.04 2.71 2.81 1m9hA1 ASP 252 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 1m9hA1 THR 253 H 0.03 0.09 -0.14 -0.55 8.28 7.71 1m9hA1 THR 253 HA 0.03 0.11 0.38 -0.75 4.39 4.16 1m9hA1 THR 253 HB 0.04 -0.05 0.05 -0.04 4.32 4.32 1m9hA1 THR 253 HG23 0.03 0.03 -0.22 -0.04 1.22 1.02 1m9hA1 GLU 254 H 0.06 0.04 -0.37 -0.55 8.60 7.78 1m9hA1 GLU 254 HA 0.06 0.07 0.42 -0.75 4.29 4.09 1m9hA1 GLU 254 HB2 0.09 0.05 0.16 -0.04 2.09 2.35 1m9hA1 GLU 254 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 1m9hA1 GLU 254 HG2 0.10 0.05 -0.01 -0.04 2.34 2.43 1m9hA1 GLU 254 HG3 0.09 -0.07 0.00 -0.04 2.34 2.32 1m9hA1 ILE 255 H 0.08 0.54 -0.16 -0.55 8.25 8.16 1m9hA1 ILE 255 HA 0.31 0.04 0.39 -0.75 4.18 4.17 1m9hA1 ILE 255 HB 0.05 0.04 0.12 -0.04 1.89 2.06 1m9hA1 ILE 255 HG12 0.13 0.01 -0.02 -0.04 1.49 1.57 1m9hA1 ILE 255 HG13 0.10 -0.09 -0.09 -0.04 1.21 1.08 1m9hA1 ILE 255 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 1m9hA1 ILE 255 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 1m9hA1 ALA 256 H 0.07 0.76 -0.09 -0.55 8.40 8.59 1m9hA1 ALA 256 HA 0.09 0.01 0.37 -0.75 4.34 4.06 1m9hA1 ALA 256 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 1m9hA1 ALA 257 H 0.05 0.47 -0.34 -0.55 8.40 8.04 1m9hA1 ALA 257 HA 0.02 0.02 0.45 -0.75 4.34 4.08 1m9hA1 ALA 257 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1m9hA1 ILE 258 H 0.03 0.48 -0.19 -0.55 8.25 8.03 1m9hA1 ILE 258 HA -0.17 -0.02 0.51 -0.75 4.18 3.74 1m9hA1 ILE 258 HB -0.26 0.16 0.13 -0.04 1.89 1.88 1m9hA1 ILE 258 HG12 -0.26 -0.13 -0.17 -0.04 1.49 0.88 1m9hA1 ILE 258 HG13 -0.10 0.00 -0.15 -0.04 1.21 0.91 1m9hA1 ILE 258 HG23 -1.40 -0.02 -0.11 -0.04 0.93 -0.64 1m9hA1 ILE 258 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.61 1m9hA1 ASP 259 H 0.18 0.54 -0.15 -0.55 8.40 8.43 1m9hA1 ASP 259 HA 0.34 0.02 0.39 -0.75 4.63 4.63 1m9hA1 ASP 259 HB2 0.16 0.12 0.14 -0.04 2.71 3.08 1m9hA1 ASP 259 HB3 0.15 -0.06 -0.02 -0.04 2.70 2.72 1m9hA1 ALA 260 H 0.04 0.33 -0.40 -0.55 8.40 7.83 1m9hA1 ALA 260 HA 0.03 0.04 0.43 -0.75 4.34 4.09 1m9hA1 ALA 260 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1m9hA1 MET 261 H -0.02 0.37 -0.56 -0.55 8.47 7.71 1m9hA1 MET 261 HA -0.02 -0.01 0.33 -0.75 4.52 4.06 1m9hA1 MET 261 HB2 -0.10 0.26 0.02 -0.04 2.15 2.29 1m9hA1 MET 261 HB3 -0.03 -0.16 -0.08 -0.04 2.03 1.72 1m9hA1 MET 261 HG2 -0.03 -0.09 0.04 -0.04 2.63 2.51 1m9hA1 MET 261 HG3 -0.06 0.15 0.08 -0.04 2.56 2.68 1m9hA1 MET 261 HE3 0.01 -0.02 0.02 -0.04 2.10 2.07 1m9hA1 ASP 262 H 0.02 0.33 -0.44 -0.55 8.40 7.76 1m9hA1 ASP 262 HA 0.01 0.12 0.75 -0.75 4.63 4.76 1m9hA1 ASP 262 HB2 0.05 0.20 0.08 -0.04 2.71 3.00 1m9hA1 ASP 262 HB3 0.04 0.08 0.15 -0.04 2.70 2.92 1m9hA1 PRO 263 HA 0.00 0.20 0.40 -0.51 4.44 4.54 1m9hA1 PRO 263 HB2 0.00 -0.18 0.02 -0.04 2.28 2.08 1m9hA1 PRO 263 HB3 -0.01 0.13 0.14 -0.04 2.02 2.23 1m9hA1 PRO 263 HG2 0.01 -0.37 0.15 -0.04 2.03 1.78 1m9hA1 PRO 263 HG3 -0.03 0.14 0.10 -0.04 2.03 2.20 1m9hA1 PRO 263 HD2 0.03 0.14 0.38 -0.04 3.68 4.20 1m9hA1 PRO 263 HD3 -0.01 0.37 0.46 -0.04 3.65 4.43 1m9hA1 GLY 264 H 0.03 0.04 -0.35 -0.55 8.43 7.60 1m9hA1 GLY 264 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 1m9hA1 GLY 264 HA3 0.01 0.23 0.47 -0.51 4.01 4.22 1m9hA1 ASP 265 H 0.03 -0.03 -0.29 -0.55 8.40 7.56 1m9hA1 ASP 265 HA 0.02 0.37 1.15 -0.75 4.63 5.41 1m9hA1 ASP 265 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 1m9hA1 ASP 265 HB3 0.01 0.13 -0.07 -0.04 2.70 2.73 1m9hA1 GLY 266 H 0.09 0.02 0.02 -0.55 8.43 8.01 1m9hA1 GLY 266 HA2 0.29 -0.03 0.35 -0.51 4.01 4.11 1m9hA1 GLY 266 HA3 0.11 0.21 0.54 -0.51 4.01 4.36 1m9hA1 SER 267 H 0.01 -0.00 -0.41 -0.55 8.46 7.51 1m9hA1 SER 267 HA -0.05 0.17 0.42 -0.75 4.49 4.27 1m9hA1 SER 267 HB2 -0.04 0.07 0.08 -0.04 3.95 4.02 1m9hA1 SER 267 HB3 -0.02 0.05 0.04 -0.04 3.93 3.96 1m9hA1 GLY 268 H 0.01 -0.10 -0.35 -0.55 8.43 7.45 1m9hA1 GLY 268 HA2 -0.14 0.13 0.43 -0.51 4.01 3.92 1m9hA1 GLY 268 HA3 -0.03 0.22 0.21 -0.51 4.01 3.90 1m9hA1 ARG 269 H -0.32 0.28 -0.47 -0.55 8.46 7.40 1m9hA1 ARG 269 HA -0.71 -0.08 0.34 -0.75 4.34 3.14 1m9hA1 ARG 269 HB2 -1.21 -0.02 0.10 -0.04 1.90 0.73 1m9hA1 ARG 269 HB3 -0.34 0.10 0.04 -0.04 1.80 1.56 1m9hA1 ARG 269 HG2 -0.17 0.02 -0.13 -0.04 1.67 1.36 1m9hA1 ARG 269 HG3 -0.61 -0.10 0.01 -0.04 1.67 0.92 1m9hA1 ARG 269 HD2 0.03 -0.09 -0.06 -0.04 3.22 3.05 1m9hA1 ARG 269 HD3 -0.12 0.03 -0.00 -0.04 3.22 3.08 1m9hA1 VAL 270 H 0.01 -0.03 0.15 -0.55 8.24 7.82 1m9hA1 VAL 270 HA 0.03 0.33 1.03 -0.75 4.13 4.76 1m9hA1 VAL 270 HB 0.10 0.03 0.12 -0.04 2.12 2.33 1m9hA1 VAL 270 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 1m9hA1 VAL 270 HG23 0.16 -0.02 -0.20 -0.04 0.95 0.85 1m9hA1 SER 271 H 0.09 -0.03 0.05 -0.55 8.46 8.02 1m9hA1 SER 271 HA 0.23 0.30 0.95 -0.75 4.49 5.22 1m9hA1 SER 271 HB2 0.51 -0.03 -0.12 -0.04 3.95 4.27 1m9hA1 SER 271 HB3 0.77 0.07 0.03 -0.04 3.93 4.76 1m9hA1 GLY 272 H 0.44 0.10 0.10 -0.55 8.43 8.52 1m9hA1 GLY 272 HA2 0.18 0.08 0.43 -0.51 4.01 4.19 1m9hA1 GLY 272 HA3 0.22 0.02 0.28 -0.51 4.01 4.02 1m9hA1 HIS 273 H 0.23 0.15 0.19 -0.55 8.41 8.44 1m9hA1 HIS 273 HA 0.28 0.23 0.77 -0.75 4.63 5.16 1m9hA1 HIS 273 HB2 0.08 0.13 0.11 -0.04 3.26 3.54 1m9hA1 HIS 273 HB3 0.07 -0.05 0.12 -0.04 3.20 3.30 1m9hA1 HIS 273 HD2 0.11 0.05 0.05 -0.04 6.97 7.14 1m9hA1 HIS 273 HE1 0.04 0.03 0.04 -0.04 7.75 7.81 1m9hA1 PRO 274 HA 0.53 0.08 0.48 -0.51 4.44 5.02 1m9hA1 PRO 274 HB2 0.17 -0.04 0.08 -0.04 2.28 2.44 1m9hA1 PRO 274 HB3 0.22 0.25 0.33 -0.04 2.02 2.78 1m9hA1 PRO 274 HG2 -0.32 -0.05 0.13 -0.04 2.03 1.75 1m9hA1 PRO 274 HG3 -0.06 0.16 0.15 -0.04 2.03 2.24 1m9hA1 PRO 274 HD2 -1.54 0.07 0.28 -0.04 3.68 2.44 1m9hA1 PRO 274 HD3 0.00 0.24 0.31 -0.04 3.65 4.16 1m9hA1 ASP 275 H 0.87 0.09 -0.26 -0.55 8.40 8.55 1m9hA1 ASP 275 HA 0.14 0.09 0.55 -0.75 4.63 4.66 1m9hA1 ASP 275 HB2 0.16 -0.01 0.04 -0.04 2.71 2.85 1m9hA1 ASP 275 HB3 0.07 0.06 0.08 -0.04 2.70 2.87 1m9hA1 GLU 276 H 0.16 0.49 -0.32 -0.55 8.60 8.38 1m9hA1 GLU 276 HA -0.01 0.26 1.02 -0.75 4.29 4.81 1m9hA1 GLU 276 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1m9hA1 GLU 276 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.98 1m9hA1 GLU 276 HG2 0.02 -0.09 -0.14 -0.04 2.34 2.10 1m9hA1 GLU 276 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1m9hA1 VAL 277 H -0.16 0.25 0.02 -0.55 8.24 7.80 1m9hA1 VAL 277 HA -0.34 0.09 0.66 -0.75 4.13 3.80 1m9hA1 VAL 277 HB -1.38 -0.01 0.07 -0.04 2.12 0.76 1m9hA1 VAL 277 HG13 -1.15 -0.00 -0.11 -0.04 0.97 -0.33 1m9hA1 VAL 277 HG23 -0.90 0.05 -0.11 -0.04 0.95 -0.05 1m9hA1 ASP 278 H -0.24 0.19 0.10 -0.55 8.40 7.91 1m9hA1 ASP 278 HA -0.15 0.10 0.16 -0.75 4.63 3.98