============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 5 0.900 26.732 15.254 33.387 -99.200 -91.000 TYR 12 0.840 24.182 20.961 32.476 -99.200 -91.000 PHE 19 1.000 17.462 15.893 26.218 -99.200 -91.000 HIS 26 0.900 3.990 3.690 22.900 -99.200 -91.000 HIS 28 0.900 6.951 -1.706 24.563 -99.200 -91.000 TRP 30 1.040 -0.573 -1.387 30.520 -99.200 -91.000 TRP6 30 1.020 -0.456 0.848 31.289 -99.200 -91.000 TYR 31 0.840 -2.941 0.102 24.207 -99.200 -91.000 HIS 34 0.900 -1.044 0.081 18.253 -99.200 -91.000 PHE 38 1.000 9.135 3.206 21.199 -99.200 -91.000 HIS 44 0.900 2.874 14.656 15.048 -99.200 -91.000 TRP 59 1.040 -0.941 -3.732 34.251 -99.200 -91.000 TRP6 59 1.020 -0.350 -1.911 35.610 -99.200 -91.000 HIS 86 0.900 1.979 3.262 34.993 -99.200 -91.000 TYR 91 0.840 3.390 -0.313 49.010 -99.200 -91.000 TYR 106 0.840 11.602 -4.819 35.067 -99.200 -91.000 TRP 107 1.040 14.241 -0.018 37.718 -99.200 -91.000 TRP6 107 1.020 13.780 0.460 35.442 -99.200 -91.000 TYR 120 0.840 22.721 6.604 23.146 -99.200 -91.000 TYR 130 0.840 5.664 5.443 48.807 -99.200 -91.000 TRP 140 1.040 8.676 10.107 47.918 -99.200 -91.000 TRP6 140 1.020 10.279 11.833 48.095 -99.200 -91.000 PHE 156 1.000 21.167 -0.515 37.333 -99.200 -91.000 HIS 158 0.900 21.812 3.450 33.344 -99.200 -91.000 TRP 167 1.040 -3.178 8.151 44.400 -99.200 -91.000 TRP6 167 1.020 -3.523 6.036 43.396 -99.200 -91.000 TRP 171 1.040 -2.849 15.248 47.949 -99.200 -91.000 TRP6 171 1.020 -3.293 15.243 50.266 -99.200 -91.000 TYR 183 0.840 20.986 16.185 44.226 -99.200 -91.000 PHE 193 1.000 14.413 14.932 44.166 -99.200 -91.000 HIS 196 0.900 3.767 11.459 37.493 -99.200 -91.000 TYR 198 0.840 -2.321 13.684 35.562 -99.200 -91.000 TYR 201 0.840 0.462 20.479 41.298 -99.200 -91.000 TYR 210 0.840 5.848 20.658 43.816 -99.200 -91.000 HIS 213 0.900 10.851 24.085 47.790 -99.200 -91.000 PHE 214 1.000 11.021 20.236 43.799 -99.200 -91.000 PHE 226 1.000 1.955 18.850 30.524 -99.200 -91.000 HIS 228 0.900 -7.060 17.774 27.973 -99.200 -91.000 TYR 247 0.840 6.385 20.560 28.039 -99.200 -91.000 TRP 250 1.040 -1.192 9.320 30.780 -99.200 -91.000 TRP6 250 1.020 0.325 7.574 31.257 -99.200 -91.000 TRP 252 1.040 1.371 7.855 20.266 -99.200 -91.000 TRP6 252 1.020 1.730 9.885 19.085 -99.200 -91.000 TYR 261 0.840 -10.051 13.359 30.426 -99.200 -91.000 TYR 266 0.840 -9.237 11.438 18.518 -99.200 -91.000 PHE 268 1.000 -1.759 3.223 20.861 -99.200 -91.000 TRP 276 1.040 -3.514 15.592 25.988 -99.200 -91.000 TRP6 276 1.020 -2.237 17.248 27.043 -99.200 -91.000 PHE 281 1.000 3.327 15.793 20.059 -99.200 -91.000 TYR 282 0.840 2.243 20.071 15.529 -99.200 -91.000 PHE 297 1.000 19.798 10.173 20.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2manA1 ALA 1 HA -0.07 -0.05 0.20 -0.75 4.34 3.67 2manA1 ALA 1 HB3 -0.07 -0.01 0.01 -0.04 1.41 1.30 2manA1 THR 2 H -0.09 0.08 0.10 -0.55 8.28 7.82 2manA1 THR 2 HA -0.09 0.14 0.66 -0.75 4.39 4.34 2manA1 THR 2 HB -0.06 0.11 -0.02 -0.04 4.32 4.30 2manA1 THR 2 HG23 -0.07 0.01 0.02 -0.04 1.22 1.15 2manA1 GLY 3 H -0.06 0.21 -0.05 -0.55 8.43 7.99 2manA1 GLY 3 HA2 -0.08 0.13 0.80 -0.51 4.01 4.35 2manA1 GLY 3 HA3 -0.11 -0.11 -0.07 -0.51 4.01 3.21 2manA1 LEU 4 H -0.06 0.46 0.32 -0.55 8.37 8.55 2manA1 LEU 4 HA 0.03 0.20 0.61 -0.75 4.35 4.43 2manA1 LEU 4 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 2manA1 LEU 4 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 2manA1 LEU 4 HG -0.15 -0.04 0.14 -0.04 1.64 1.55 2manA1 LEU 4 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 2manA1 LEU 4 HD23 -0.18 -0.00 -0.11 -0.04 0.89 0.55 2manA1 HIS 5 H -0.09 0.61 0.41 -0.55 8.41 8.79 2manA1 HIS 5 HA 0.04 0.06 0.64 -0.75 4.63 4.61 2manA1 HIS 5 HB2 0.03 -0.01 0.04 -0.04 3.26 3.29 2manA1 HIS 5 HB3 0.01 0.08 -0.37 -0.04 3.20 2.87 2manA1 HIS 5 HD2 0.04 0.11 -0.32 -0.04 6.97 6.75 2manA1 HIS 5 HE1 0.02 0.05 -0.35 -0.04 7.75 7.42 2manA1 VAL 6 H 0.18 0.22 0.13 -0.55 8.24 8.23 2manA1 VAL 6 HA 0.09 0.32 0.84 -0.75 4.13 4.63 2manA1 VAL 6 HB 0.19 0.18 0.17 -0.04 2.12 2.62 2manA1 VAL 6 HG13 0.19 -0.02 -0.14 -0.04 0.97 0.96 2manA1 VAL 6 HG23 0.12 -0.02 -0.14 -0.04 0.95 0.87 2manA1 LYS 7 H 0.27 0.68 0.26 -0.55 8.42 9.08 2manA1 LYS 7 HA 0.12 0.11 0.77 -0.75 4.32 4.57 2manA1 LYS 7 HB2 0.04 0.05 -0.21 -0.04 1.87 1.70 2manA1 LYS 7 HB3 -0.22 0.01 0.01 -0.04 1.79 1.55 2manA1 LYS 7 HG2 -0.05 -0.00 -0.11 -0.04 1.46 1.26 2manA1 LYS 7 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 2manA1 LYS 7 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 2manA1 LYS 7 HD3 -0.11 0.02 -0.07 -0.04 1.68 1.48 2manA1 LYS 7 HE2 -0.65 0.02 -0.07 -0.04 2.99 2.25 2manA1 LYS 7 HE3 -0.36 0.00 -0.08 -0.04 2.99 2.52 2manA1 ASN 8 H 0.09 0.17 0.14 -0.55 8.53 8.38 2manA1 ASN 8 HA 0.05 0.04 0.39 -0.75 4.76 4.49 2manA1 ASN 8 HB2 0.09 0.12 -0.04 -0.04 2.88 3.01 2manA1 ASN 8 HB3 0.05 0.02 0.18 -0.04 2.79 3.00 2manA1 ASN 8 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 2manA1 ASN 8 HD22 0.03 0.04 0.08 -0.04 7.74 7.86 2manA1 GLY 9 H 0.07 0.02 -0.21 -0.55 8.43 7.77 2manA1 GLY 9 HA2 0.00 0.04 0.22 -0.51 4.01 3.77 2manA1 GLY 9 HA3 0.02 0.08 0.23 -0.51 4.01 3.83 2manA1 ARG 10 H 0.14 0.36 -0.30 -0.55 8.46 8.11 2manA1 ARG 10 HA -0.02 0.14 0.85 -0.75 4.34 4.56 2manA1 ARG 10 HB2 0.08 0.07 0.00 -0.04 1.90 2.00 2manA1 ARG 10 HB3 -0.25 -0.04 0.10 -0.04 1.80 1.57 2manA1 ARG 10 HG2 -0.03 0.05 0.09 -0.04 1.67 1.74 2manA1 ARG 10 HG3 0.03 0.06 -0.43 -0.04 1.67 1.29 2manA1 ARG 10 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 2manA1 ARG 10 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 2manA1 LEU 11 H -0.21 0.22 0.21 -0.55 8.37 8.05 2manA1 LEU 11 HA -0.07 0.23 0.78 -0.75 4.35 4.53 2manA1 LEU 11 HB2 -0.02 -0.05 -0.00 -0.04 1.64 1.53 2manA1 LEU 11 HB3 -0.07 0.19 0.23 -0.04 1.64 1.94 2manA1 LEU 11 HG 0.04 -0.00 -0.19 -0.04 1.64 1.45 2manA1 LEU 11 HD13 0.02 0.03 -0.16 -0.04 0.93 0.78 2manA1 LEU 11 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 2manA1 TYR 12 H -0.13 0.75 0.42 -0.55 8.29 8.77 2manA1 TYR 12 HA -0.04 0.13 1.07 -0.75 4.56 4.96 2manA1 TYR 12 HB2 -0.73 0.01 -0.09 -0.04 3.06 2.21 2manA1 TYR 12 HB3 -0.13 0.07 -0.21 -0.04 2.98 2.67 2manA1 TYR 12 HD2 -0.11 0.01 -0.43 -0.04 7.15 6.59 2manA1 TYR 12 HE2 -0.01 0.12 -0.05 -0.04 6.85 6.87 2manA1 GLU 13 H 0.07 0.73 0.23 -0.55 8.60 9.08 2manA1 GLU 13 HA -0.04 0.10 0.63 -0.75 4.29 4.23 2manA1 GLU 13 HB2 -0.01 -0.10 0.08 -0.04 2.09 2.02 2manA1 GLU 13 HB3 -0.11 -0.05 0.11 -0.04 1.99 1.90 2manA1 GLU 13 HG2 -0.25 0.05 0.02 -0.04 2.34 2.12 2manA1 GLU 13 HG3 -0.03 0.21 0.00 -0.04 2.34 2.49 2manA1 ALA 14 H -0.01 0.10 0.02 -0.55 8.40 7.96 2manA1 ALA 14 HA 0.13 0.20 0.24 -0.75 4.34 4.16 2manA1 ALA 14 HB3 -0.06 0.02 0.10 -0.04 1.41 1.44 2manA1 ASN 15 H 0.00 -0.03 -0.41 -0.55 8.53 7.55 2manA1 ASN 15 HA -0.00 0.18 0.57 -0.75 4.76 4.75 2manA1 ASN 15 HB2 -0.00 0.05 0.09 -0.04 2.88 2.97 2manA1 ASN 15 HB3 -0.02 -0.00 0.00 -0.04 2.79 2.72 2manA1 ASN 15 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.91 2manA1 ASN 15 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.69 2manA1 GLY 16 H 0.11 0.64 -0.34 -0.55 8.43 8.30 2manA1 GLY 16 HA2 0.05 0.06 0.16 -0.51 4.01 3.78 2manA1 GLY 16 HA3 0.03 0.10 0.34 -0.51 4.01 3.96 2manA1 GLN 17 H 0.09 -0.07 -0.21 -0.55 8.47 7.73 2manA1 GLN 17 HA 0.13 0.16 0.68 -0.75 4.36 4.57 2manA1 GLN 17 HB2 0.05 -0.19 0.07 -0.04 2.15 2.05 2manA1 GLN 17 HB3 0.07 0.15 -0.02 -0.04 2.02 2.18 2manA1 GLN 17 HG2 0.04 0.03 -0.15 -0.04 2.40 2.28 2manA1 GLN 17 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.33 2manA1 GLN 17 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2manA1 GLN 17 HE22 0.05 0.04 -0.15 -0.04 7.69 7.58 2manA1 GLU 18 H 0.13 0.13 0.18 -0.55 8.60 8.50 2manA1 GLU 18 HA -0.41 0.16 0.60 -0.75 4.29 3.89 2manA1 GLU 18 HB2 -0.10 0.00 0.10 -0.04 2.09 2.05 2manA1 GLU 18 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.93 2manA1 GLU 18 HG2 -0.22 0.00 -0.20 -0.04 2.34 1.88 2manA1 GLU 18 HG3 -0.65 0.12 0.10 -0.04 2.34 1.87 2manA1 PHE 19 H -0.13 0.75 0.29 -0.55 8.34 8.69 2manA1 PHE 19 HA -0.07 0.18 0.93 -0.75 4.62 4.91 2manA1 PHE 19 HB2 -0.07 -0.06 -0.14 -0.04 3.15 2.84 2manA1 PHE 19 HB3 -0.09 -0.04 -0.07 -0.04 3.06 2.82 2manA1 PHE 19 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.12 2manA1 PHE 19 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 2manA1 PHE 19 HZ 0.05 0.08 -0.08 -0.04 7.32 7.32 2manA1 ILE 20 H -0.46 0.27 0.03 -0.55 8.25 7.54 2manA1 ILE 20 HA -0.29 0.12 0.87 -0.75 4.18 4.13 2manA1 ILE 20 HB -0.23 0.03 0.08 -0.04 1.89 1.72 2manA1 ILE 20 HG12 -0.14 0.13 -0.13 -0.04 1.49 1.30 2manA1 ILE 20 HG13 -0.16 -0.13 -0.39 -0.04 1.21 0.49 2manA1 ILE 20 HG23 -0.20 0.01 -0.35 -0.04 0.93 0.34 2manA1 ILE 20 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 2manA1 ILE 21 H -0.32 0.12 0.01 -0.55 8.25 7.50 2manA1 ILE 21 HA -0.47 0.02 0.35 -0.75 4.18 3.33 2manA1 ILE 21 HB -0.11 -0.09 0.07 -0.04 1.89 1.72 2manA1 ILE 21 HG12 0.14 0.02 -0.15 -0.04 1.49 1.46 2manA1 ILE 21 HG13 -0.09 0.05 -0.12 -0.04 1.21 1.00 2manA1 ILE 21 HG23 -0.01 0.02 -0.33 -0.04 0.93 0.57 2manA1 ILE 21 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.74 2manA1 ARG 22 H -0.20 0.09 0.06 -0.55 8.46 7.86 2manA1 ARG 22 HA -0.49 0.20 0.82 -0.75 4.34 4.11 2manA1 ARG 22 HB2 -0.20 -0.05 0.26 -0.04 1.90 1.87 2manA1 ARG 22 HB3 -0.25 0.00 0.16 -0.04 1.80 1.67 2manA1 ARG 22 HG2 -0.36 0.08 -0.48 -0.04 1.67 0.87 2manA1 ARG 22 HG3 -0.24 0.05 -0.19 -0.04 1.67 1.25 2manA1 ARG 22 HD2 -0.55 -0.03 -0.07 -0.04 3.22 2.53 2manA1 ARG 22 HD3 -1.24 -0.03 0.12 -0.04 3.22 2.03 2manA1 GLY 23 H -0.05 0.53 0.28 -0.55 8.43 8.65 2manA1 GLY 23 HA2 -0.03 0.17 0.97 -0.51 4.01 4.61 2manA1 GLY 23 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2manA1 VAL 24 H -0.01 0.41 0.38 -0.55 8.24 8.47 2manA1 VAL 24 HA -0.01 0.17 0.88 -0.75 4.13 4.42 2manA1 VAL 24 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 2manA1 VAL 24 HG13 -0.18 0.00 -0.15 -0.04 0.97 0.61 2manA1 VAL 24 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2manA1 SER 25 H -0.02 0.48 0.33 -0.55 8.46 8.71 2manA1 SER 25 HA 0.03 0.24 1.07 -0.75 4.49 5.08 2manA1 SER 25 HB2 -0.27 -0.08 0.16 -0.04 3.95 3.73 2manA1 SER 25 HB3 -0.16 -0.06 -0.06 -0.04 3.93 3.62 2manA1 HIS 26 H -0.02 0.69 0.39 -0.55 8.41 8.92 2manA1 HIS 26 HA -0.07 0.09 0.90 -0.75 4.63 4.80 2manA1 HIS 26 HB2 -0.33 0.07 -0.15 -0.04 3.26 2.81 2manA1 HIS 26 HB3 -0.27 0.05 0.08 -0.04 3.20 3.01 2manA1 HIS 26 HD2 -0.31 -0.00 -0.10 -0.04 6.97 6.51 2manA1 HIS 26 HE1 0.28 0.02 -0.07 -0.04 7.75 7.94 2manA1 PRO 27 HA -0.39 0.03 0.49 -0.51 4.44 4.07 2manA1 PRO 27 HB2 0.51 -0.02 0.14 -0.04 2.28 2.87 2manA1 PRO 27 HB3 0.17 0.04 0.05 -0.04 2.02 2.24 2manA1 PRO 27 HG2 0.31 0.03 0.01 -0.04 2.03 2.33 2manA1 PRO 27 HG3 0.20 0.29 0.08 -0.04 2.03 2.56 2manA1 PRO 27 HD2 0.18 0.11 0.18 -0.04 3.68 4.11 2manA1 PRO 27 HD3 -0.14 0.11 0.19 -0.04 3.65 3.77 2manA1 HIS 28 H -0.31 0.47 0.09 -0.55 8.41 8.11 2manA1 HIS 28 HA -0.17 0.11 0.16 -0.75 4.63 3.98 2manA1 HIS 28 HB2 0.10 0.02 0.05 -0.04 3.26 3.39 2manA1 HIS 28 HB3 -0.08 0.14 0.13 -0.04 3.20 3.35 2manA1 HIS 28 HD2 0.01 -0.02 -0.13 -0.04 6.97 6.79 2manA1 HIS 28 HE1 0.11 0.05 -0.02 -0.04 7.75 7.84 2manA1 ASN 29 H -0.44 0.34 -0.06 -0.55 8.53 7.82 2manA1 ASN 29 HA -0.33 0.07 0.32 -0.75 4.76 4.06 2manA1 ASN 29 HB2 -0.45 0.01 -0.13 -0.04 2.88 2.27 2manA1 ASN 29 HB3 -1.37 -0.06 -0.14 -0.04 2.79 1.17 2manA1 ASN 29 HD21 0.01 0.45 0.08 -0.04 7.03 7.52 2manA1 ASN 29 HD22 -0.10 -0.08 0.06 -0.04 7.74 7.58 2manA1 TRP 30 H -0.55 0.13 -0.32 -0.55 7.97 6.69 2manA1 TRP 30 HA -0.28 0.11 0.67 -0.75 4.62 4.37 2manA1 TRP 30 HB2 -0.21 0.07 -0.01 -0.04 3.23 3.03 2manA1 TRP 30 HB3 -0.44 0.00 0.07 -0.04 3.23 2.83 2manA1 TRP 30 HD1 -0.39 0.08 -0.15 -0.04 7.22 6.72 2manA1 TRP 30 HE1 -2.51 -0.05 -0.12 -0.04 10.20 7.48 2manA1 TRP 30 HE3 -0.02 0.08 -0.02 -0.04 7.59 7.60 2manA1 TRP 30 HZ2 -1.85 -0.02 -0.10 -0.04 7.44 5.42 2manA1 TRP 30 HZ3 0.12 0.01 -0.06 -0.04 7.13 7.15 2manA1 TRP 30 HH2 -0.97 0.01 -0.07 -0.04 7.19 6.11 2manA1 TYR 31 H -0.04 0.35 -0.33 -0.55 8.29 7.72 2manA1 TYR 31 HA -0.04 0.15 0.74 -0.75 4.56 4.66 2manA1 TYR 31 HB2 -0.06 0.05 0.03 -0.04 3.06 3.04 2manA1 TYR 31 HB3 -0.13 -0.11 0.10 -0.04 2.98 2.79 2manA1 TYR 31 HD2 0.16 0.02 -0.05 -0.04 7.15 7.23 2manA1 TYR 31 HE2 0.25 0.01 -0.01 -0.04 6.85 7.06 2manA1 PRO 32 HA -0.20 0.10 0.38 -0.51 4.44 4.21 2manA1 PRO 32 HB2 -0.08 -0.00 0.01 -0.04 2.28 2.17 2manA1 PRO 32 HB3 -0.23 0.06 0.09 -0.04 2.02 1.90 2manA1 PRO 32 HG2 -0.08 -0.04 0.02 -0.04 2.03 1.89 2manA1 PRO 32 HG3 -0.08 0.05 0.02 -0.04 2.03 1.99 2manA1 PRO 32 HD2 -0.11 0.16 -0.22 -0.04 3.68 3.48 2manA1 PRO 32 HD3 -0.16 0.32 -0.21 -0.04 3.65 3.56 2manA1 GLN 33 H -0.11 0.12 -0.34 -0.55 8.47 7.59 2manA1 GLN 33 HA -0.07 0.10 0.44 -0.75 4.36 4.08 2manA1 GLN 33 HB2 -0.18 0.02 0.09 -0.04 2.15 2.03 2manA1 GLN 33 HB3 -0.13 0.00 0.05 -0.04 2.02 1.90 2manA1 GLN 33 HG2 -1.10 0.03 -0.31 -0.04 2.40 0.98 2manA1 GLN 33 HG3 -0.36 0.02 -0.07 -0.04 2.39 1.93 2manA1 GLN 33 HE21 0.10 0.06 0.02 -0.04 6.97 7.11 2manA1 GLN 33 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 2manA1 HIS 34 H -0.00 0.50 -0.42 -0.55 8.41 7.94 2manA1 HIS 34 HA 0.01 0.17 0.82 -0.75 4.63 4.88 2manA1 HIS 34 HB2 -0.24 0.16 0.11 -0.04 3.26 3.24 2manA1 HIS 34 HB3 -0.07 -0.09 0.16 -0.04 3.20 3.16 2manA1 HIS 34 HD2 -0.88 0.00 -0.06 -0.04 6.97 5.99 2manA1 HIS 34 HE1 0.01 0.05 -0.08 -0.04 7.75 7.68 2manA1 THR 35 H 0.14 0.33 -0.34 -0.55 8.28 7.86 2manA1 THR 35 HA 0.39 0.08 0.36 -0.75 4.39 4.48 2manA1 THR 35 HB 0.14 0.00 0.11 -0.04 4.32 4.53 2manA1 THR 35 HG23 0.25 0.06 0.02 -0.04 1.22 1.51 2manA1 GLN 36 H 0.14 0.14 -0.32 -0.55 8.47 7.88 2manA1 GLN 36 HA 0.07 0.12 0.35 -0.75 4.36 4.14 2manA1 GLN 36 HB2 0.07 0.03 0.08 -0.04 2.15 2.29 2manA1 GLN 36 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 2manA1 GLN 36 HG2 0.14 -0.01 -0.52 -0.04 2.40 1.97 2manA1 GLN 36 HG3 0.13 0.02 -0.05 -0.04 2.39 2.45 2manA1 GLN 36 HE21 0.25 -0.05 0.02 -0.04 6.97 7.14 2manA1 GLN 36 HE22 0.28 0.18 0.04 -0.04 7.69 8.14 2manA1 ALA 37 H 0.02 0.39 -0.37 -0.55 8.40 7.90 2manA1 ALA 37 HA -0.18 0.01 0.39 -0.75 4.34 3.80 2manA1 ALA 37 HB3 -0.68 0.01 0.02 -0.04 1.41 0.72 2manA1 PHE 38 H -0.07 0.32 -0.30 -0.55 8.34 7.74 2manA1 PHE 38 HA -0.31 0.02 0.33 -0.75 4.62 3.91 2manA1 PHE 38 HB2 -0.13 0.05 0.07 -0.04 3.15 3.10 2manA1 PHE 38 HB3 -0.14 0.15 -0.11 -0.04 3.06 2.92 2manA1 PHE 38 HD2 -0.11 0.22 -0.00 -0.04 7.28 7.34 2manA1 PHE 38 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 2manA1 PHE 38 HZ -0.10 -0.07 -0.04 -0.04 7.32 7.06 2manA1 ALA 39 H 0.01 0.17 -0.15 -0.55 8.40 7.88 2manA1 ALA 39 HA -0.07 0.16 0.48 -0.75 4.34 4.16 2manA1 ALA 39 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 2manA1 ASP 40 H -0.13 0.38 -0.13 -0.55 8.40 7.98 2manA1 ASP 40 HA -0.08 0.04 0.38 -0.75 4.63 4.22 2manA1 ASP 40 HB2 -0.17 0.04 0.10 -0.04 2.71 2.63 2manA1 ASP 40 HB3 0.29 -0.03 -0.04 -0.04 2.70 2.88 2manA1 ILE 41 H -0.58 0.69 -0.12 -0.55 8.25 7.68 2manA1 ILE 41 HA -0.57 -0.02 0.43 -0.75 4.18 3.27 2manA1 ILE 41 HB -0.49 0.16 0.10 -0.04 1.89 1.62 2manA1 ILE 41 HG12 -1.17 -0.07 -0.03 -0.04 1.49 0.18 2manA1 ILE 41 HG13 -1.98 0.01 0.00 -0.04 1.21 -0.80 2manA1 ILE 41 HG23 -0.17 -0.00 -0.16 -0.04 0.93 0.55 2manA1 ILE 41 HD13 -0.81 -0.04 -0.17 -0.04 0.88 -0.19 2manA1 LYS 42 H -0.19 0.44 -0.16 -0.55 8.42 7.95 2manA1 LYS 42 HA -0.07 0.15 0.42 -0.75 4.32 4.06 2manA1 LYS 42 HB2 -0.09 0.04 0.09 -0.04 1.87 1.87 2manA1 LYS 42 HB3 -0.10 0.02 0.17 -0.04 1.79 1.83 2manA1 LYS 42 HG2 -0.09 0.03 0.03 -0.04 1.46 1.39 2manA1 LYS 42 HG3 -0.07 -0.11 -0.20 -0.04 1.46 1.04 2manA1 LYS 42 HD2 -0.04 -0.03 0.10 -0.04 1.69 1.68 2manA1 LYS 42 HD3 -0.08 0.08 0.01 -0.04 1.68 1.65 2manA1 LYS 42 HE2 -0.12 0.05 0.03 -0.04 2.99 2.91 2manA1 LYS 42 HE3 -0.05 -0.15 0.01 -0.04 2.99 2.76 2manA1 SER 43 H -0.16 0.36 -0.29 -0.55 8.46 7.82 2manA1 SER 43 HA -0.12 0.04 0.30 -0.75 4.49 3.95 2manA1 SER 43 HB2 -0.19 -0.08 0.10 -0.04 3.95 3.74 2manA1 SER 43 HB3 -0.15 0.04 0.12 -0.04 3.93 3.90 2manA1 HIS 44 H -0.17 0.29 -0.42 -0.55 8.41 7.57 2manA1 HIS 44 HA -0.06 0.14 0.74 -0.75 4.63 4.69 2manA1 HIS 44 HB2 -0.85 0.05 0.09 -0.04 3.26 2.51 2manA1 HIS 44 HB3 -1.03 -0.09 0.15 -0.04 3.20 2.18 2manA1 HIS 44 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 2manA1 HIS 44 HE1 0.04 -0.07 0.01 -0.04 7.75 7.68 2manA1 GLY 45 H -0.02 0.54 -0.34 -0.55 8.43 8.07 2manA1 GLY 45 HA2 0.03 0.06 0.27 -0.51 4.01 3.86 2manA1 GLY 45 HA3 0.06 0.08 0.56 -0.51 4.01 4.21 2manA1 ALA 46 H 0.13 0.18 -0.08 -0.55 8.40 8.09 2manA1 ALA 46 HA 0.04 0.13 0.54 -0.75 4.34 4.30 2manA1 ALA 46 HB3 0.07 -0.05 0.08 -0.04 1.41 1.48 2manA1 ASN 47 H 0.01 0.41 0.40 -0.55 8.53 8.80 2manA1 ASN 47 HA 0.09 0.32 1.01 -0.75 4.76 5.43 2manA1 ASN 47 HB2 0.32 -0.14 0.22 -0.04 2.88 3.24 2manA1 ASN 47 HB3 0.09 0.10 -0.15 -0.04 2.79 2.79 2manA1 ASN 47 HD21 -0.42 0.36 0.20 -0.04 7.03 7.13 2manA1 ASN 47 HD22 -0.07 0.42 0.19 -0.04 7.74 8.24 2manA1 THR 48 H 0.05 0.25 0.16 -0.55 8.28 8.20 2manA1 THR 48 HA 0.16 0.29 0.97 -0.75 4.39 5.06 2manA1 THR 48 HB 0.07 -0.11 -0.18 -0.04 4.32 4.06 2manA1 THR 48 HG23 0.14 -0.01 -0.28 -0.04 1.22 1.04 2manA1 VAL 49 H 0.10 0.65 0.28 -0.55 8.24 8.73 2manA1 VAL 49 HA 0.01 0.21 1.03 -0.75 4.13 4.63 2manA1 VAL 49 HB -0.08 0.05 -0.08 -0.04 2.12 1.97 2manA1 VAL 49 HG13 0.17 0.01 -0.04 -0.04 0.97 1.06 2manA1 VAL 49 HG23 -0.14 -0.01 -0.20 -0.04 0.95 0.56 2manA1 ARG 50 H 0.06 0.58 0.30 -0.55 8.46 8.84 2manA1 ARG 50 HA 0.13 0.27 0.90 -0.75 4.34 4.89 2manA1 ARG 50 HB2 0.14 0.03 -0.06 -0.04 1.90 1.97 2manA1 ARG 50 HB3 0.14 -0.09 0.09 -0.04 1.80 1.90 2manA1 ARG 50 HG2 0.23 -0.13 -0.24 -0.04 1.67 1.49 2manA1 ARG 50 HG3 0.19 0.12 -0.10 -0.04 1.67 1.84 2manA1 ARG 50 HD2 0.20 0.03 -0.14 -0.04 3.22 3.28 2manA1 ARG 50 HD3 0.26 0.06 -0.10 -0.04 3.22 3.40 2manA1 VAL 51 H 0.15 0.80 0.29 -0.55 8.24 8.93 2manA1 VAL 51 HA 0.07 0.14 1.02 -0.75 4.13 4.61 2manA1 VAL 51 HB 0.15 -0.05 0.07 -0.04 2.12 2.25 2manA1 VAL 51 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.91 2manA1 VAL 51 HG23 0.21 0.05 -0.17 -0.04 0.95 0.99 2manA1 VAL 52 H -0.08 0.40 0.35 -0.55 8.24 8.36 2manA1 VAL 52 HA 0.02 0.12 0.56 -0.75 4.13 4.08 2manA1 VAL 52 HB -0.54 -0.23 0.27 -0.04 2.12 1.58 2manA1 VAL 52 HG13 -1.24 -0.00 -0.11 -0.04 0.97 -0.43 2manA1 VAL 52 HG23 -0.07 0.05 -0.10 -0.04 0.95 0.79 2manA1 LEU 53 H 0.04 0.67 0.48 -0.55 8.37 9.00 2manA1 LEU 53 HA -0.05 0.15 0.90 -0.75 4.35 4.60 2manA1 LEU 53 HB2 0.06 0.08 -0.02 -0.04 1.64 1.72 2manA1 LEU 53 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2manA1 LEU 53 HG 0.15 0.06 -0.15 -0.04 1.64 1.66 2manA1 LEU 53 HD13 0.22 0.02 -0.09 -0.04 0.93 1.04 2manA1 LEU 53 HD23 0.15 0.02 -0.08 -0.04 0.89 0.95 2manA1 SER 54 H -0.09 0.30 0.23 -0.55 8.46 8.36 2manA1 SER 54 HA 0.02 0.00 1.06 -0.75 4.49 4.82 2manA1 SER 54 HB2 0.21 0.06 -0.14 -0.04 3.95 4.04 2manA1 SER 54 HB3 0.05 0.41 -0.10 -0.04 3.93 4.24 2manA1 ASN 55 H -0.21 0.02 0.12 -0.55 8.53 7.92 2manA1 ASN 55 HA -1.36 0.32 0.87 -0.75 4.76 3.84 2manA1 ASN 55 HB2 -0.39 0.14 0.18 -0.04 2.88 2.78 2manA1 ASN 55 HB3 -0.77 0.05 0.07 -0.04 2.79 2.11 2manA1 ASN 55 HD21 -0.09 -0.07 -0.24 -0.04 7.03 6.59 2manA1 ASN 55 HD22 -0.12 0.26 -0.36 -0.04 7.74 7.47 2manA1 GLY 56 H -0.08 -0.08 -0.38 -0.55 8.43 7.35 2manA1 GLY 56 HA2 -0.00 0.21 0.21 -0.51 4.01 3.91 2manA1 GLY 56 HA3 -0.04 0.17 0.32 -0.51 4.01 3.94 2manA1 VAL 57 H -0.07 -0.19 -0.23 -0.55 8.24 7.20 2manA1 VAL 57 HA -0.06 0.20 0.53 -0.75 4.13 4.04 2manA1 VAL 57 HB -0.07 -0.23 0.05 -0.04 2.12 1.83 2manA1 VAL 57 HG13 -0.07 0.05 -0.24 -0.04 0.97 0.67 2manA1 VAL 57 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.75 2manA1 ARG 58 H -0.11 -0.28 0.06 -0.55 8.46 7.58 2manA1 ARG 58 HA -0.34 0.33 0.96 -0.75 4.34 4.54 2manA1 ARG 58 HB2 -0.39 -0.03 0.06 -0.04 1.90 1.50 2manA1 ARG 58 HB3 -1.40 -0.11 -0.03 -0.04 1.80 0.22 2manA1 ARG 58 HG2 -0.85 -0.04 0.01 -0.04 1.67 0.75 2manA1 ARG 58 HG3 -0.38 0.17 0.01 -0.04 1.67 1.43 2manA1 ARG 58 HD2 -0.25 0.11 -0.19 -0.04 3.22 2.85 2manA1 ARG 58 HD3 -0.61 -0.09 -0.06 -0.04 3.22 2.42 2manA1 TRP 59 H 0.14 -0.26 -0.03 -0.55 7.97 7.27 2manA1 TRP 59 HA 0.09 0.30 0.72 -0.75 4.62 4.98 2manA1 TRP 59 HB2 0.16 -0.15 -0.04 -0.04 3.23 3.16 2manA1 TRP 59 HB3 0.22 0.03 0.09 -0.04 3.23 3.52 2manA1 TRP 59 HD1 0.14 0.06 -0.01 -0.04 7.22 7.37 2manA1 TRP 59 HE1 -0.11 0.02 -0.07 -0.04 10.20 10.01 2manA1 TRP 59 HE3 0.26 -0.18 -0.09 -0.04 7.59 7.53 2manA1 TRP 59 HZ2 0.03 0.03 -0.09 -0.04 7.44 7.37 2manA1 TRP 59 HZ3 0.41 -0.04 -0.54 -0.04 7.13 6.92 2manA1 TRP 59 HH2 0.43 0.06 -0.12 -0.04 7.19 7.53 2manA1 SER 60 H 0.29 0.20 0.08 -0.55 8.46 8.48 2manA1 SER 60 HA 0.08 0.18 0.66 -0.75 4.49 4.64 2manA1 SER 60 HB2 0.06 0.06 -0.04 -0.04 3.95 3.99 2manA1 SER 60 HB3 0.06 0.05 0.04 -0.04 3.93 4.03 2manA1 LYS 61 H 0.03 0.19 0.10 -0.55 8.42 8.18 2manA1 LYS 61 HA -0.07 -0.02 0.07 -0.75 4.32 3.54 2manA1 LYS 61 HB2 -0.02 0.03 -0.16 -0.04 1.87 1.68 2manA1 LYS 61 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.76 2manA1 LYS 61 HG2 0.13 -0.06 -0.53 -0.04 1.46 0.96 2manA1 LYS 61 HG3 0.01 0.07 -0.09 -0.04 1.46 1.41 2manA1 LYS 61 HD2 0.10 0.04 -0.08 -0.04 1.69 1.71 2manA1 LYS 61 HD3 0.04 0.01 -0.12 -0.04 1.68 1.56 2manA1 LYS 61 HE2 0.10 -0.07 -0.11 -0.04 2.99 2.87 2manA1 LYS 61 HE3 0.21 0.04 -0.06 -0.04 2.99 3.14 2manA1 ASN 62 H -0.02 0.42 0.29 -0.55 8.53 8.67 2manA1 ASN 62 HA 0.07 0.14 0.84 -0.75 4.76 5.05 2manA1 ASN 62 HB2 0.16 -0.02 0.24 -0.04 2.88 3.21 2manA1 ASN 62 HB3 0.14 0.02 0.04 -0.04 2.79 2.96 2manA1 ASN 62 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.95 2manA1 ASN 62 HD22 0.10 0.01 0.02 -0.04 7.74 7.82 2manA1 GLY 63 H 0.07 0.16 0.13 -0.55 8.43 8.25 2manA1 GLY 63 HA2 0.09 0.19 0.45 -0.51 4.01 4.23 2manA1 GLY 63 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 2manA1 PRO 64 HA 0.00 0.10 0.36 -0.51 4.44 4.40 2manA1 PRO 64 HB2 0.01 -0.00 0.08 -0.04 2.28 2.33 2manA1 PRO 64 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 2manA1 PRO 64 HG2 0.01 0.09 0.11 -0.04 2.03 2.19 2manA1 PRO 64 HG3 -0.02 0.16 0.07 -0.04 2.03 2.20 2manA1 PRO 64 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2manA1 PRO 64 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 2manA1 SER 65 H 0.02 0.13 -0.12 -0.55 8.46 7.95 2manA1 SER 65 HA 0.01 0.14 0.43 -0.75 4.49 4.31 2manA1 SER 65 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 2manA1 SER 65 HB3 0.01 0.04 -0.10 -0.04 3.93 3.84 2manA1 ASP 66 H 0.04 0.12 -0.36 -0.55 8.40 7.66 2manA1 ASP 66 HA 0.06 0.08 0.49 -0.75 4.63 4.51 2manA1 ASP 66 HB2 0.07 -0.02 0.09 -0.04 2.71 2.80 2manA1 ASP 66 HB3 0.09 0.12 0.12 -0.04 2.70 2.98 2manA1 VAL 67 H 0.06 0.57 -0.10 -0.55 8.24 8.22 2manA1 VAL 67 HA 0.04 -0.03 0.33 -0.75 4.13 3.72 2manA1 VAL 67 HB 0.04 0.06 0.04 -0.04 2.12 2.22 2manA1 VAL 67 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 2manA1 VAL 67 HG23 0.10 0.00 -0.09 -0.04 0.95 0.92 2manA1 ALA 68 H 0.01 0.67 -0.14 -0.55 8.40 8.40 2manA1 ALA 68 HA -0.00 0.08 0.44 -0.75 4.34 4.11 2manA1 ALA 68 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 2manA1 ASN 69 H -0.02 0.37 -0.35 -0.55 8.53 7.99 2manA1 ASN 69 HA -0.07 0.03 0.48 -0.75 4.76 4.44 2manA1 ASN 69 HB2 -0.02 0.06 0.17 -0.04 2.88 3.05 2manA1 ASN 69 HB3 -0.02 0.11 0.21 -0.04 2.79 3.05 2manA1 ASN 69 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 2manA1 ASN 69 HD22 -0.05 0.02 0.07 -0.04 7.74 7.74 2manA1 VAL 70 H -0.09 0.50 -0.05 -0.55 8.24 8.05 2manA1 VAL 70 HA -0.44 -0.02 0.43 -0.75 4.13 3.34 2manA1 VAL 70 HB -0.08 0.16 0.15 -0.04 2.12 2.31 2manA1 VAL 70 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 2manA1 VAL 70 HG23 -0.40 0.02 -0.02 -0.04 0.95 0.51 2manA1 ILE 71 H -0.06 0.57 -0.14 -0.55 8.25 8.07 2manA1 ILE 71 HA -0.04 0.00 0.47 -0.75 4.18 3.86 2manA1 ILE 71 HB -0.02 0.13 0.15 -0.04 1.89 2.11 2manA1 ILE 71 HG12 0.06 -0.03 0.02 -0.04 1.49 1.49 2manA1 ILE 71 HG13 0.03 -0.05 0.02 -0.04 1.21 1.17 2manA1 ILE 71 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.83 2manA1 ILE 71 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.83 2manA1 SER 72 H -0.11 0.49 -0.17 -0.55 8.46 8.12 2manA1 SER 72 HA -0.12 0.05 0.56 -0.75 4.49 4.23 2manA1 SER 72 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.84 2manA1 SER 72 HB3 -0.08 0.01 0.11 -0.04 3.93 3.92 2manA1 LEU 73 H -0.28 0.49 -0.13 -0.55 8.37 7.91 2manA1 LEU 73 HA -0.23 -0.00 0.35 -0.75 4.35 3.71 2manA1 LEU 73 HB2 -0.96 0.12 0.18 -0.04 1.64 0.95 2manA1 LEU 73 HB3 -0.89 -0.08 0.02 -0.04 1.64 0.64 2manA1 LEU 73 HG -0.29 0.23 0.08 -0.04 1.64 1.62 2manA1 LEU 73 HD13 -0.33 -0.03 -0.01 -0.04 0.93 0.53 2manA1 LEU 73 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 2manA1 CYS 74 H -0.26 0.51 -0.18 -0.55 8.50 8.02 2manA1 CYS 74 HA -0.00 -0.01 0.41 -0.75 4.58 4.22 2manA1 CYS 74 HB2 -0.02 0.11 0.19 -0.04 2.97 3.21 2manA1 CYS 74 HB3 0.08 0.23 -0.08 -0.04 2.97 3.16 2manA1 LYS 75 H -0.09 0.56 -0.05 -0.55 8.42 8.29 2manA1 LYS 75 HA 0.07 0.03 0.42 -0.75 4.32 4.09 2manA1 LYS 75 HB2 -0.14 0.03 0.22 -0.04 1.87 1.94 2manA1 LYS 75 HB3 -0.14 -0.03 0.06 -0.04 1.79 1.63 2manA1 LYS 75 HG2 -0.52 -0.04 0.04 -0.04 1.46 0.89 2manA1 LYS 75 HG3 -0.10 0.05 0.10 -0.04 1.46 1.46 2manA1 LYS 75 HD2 -0.31 -0.05 -0.02 -0.04 1.69 1.27 2manA1 LYS 75 HD3 -0.22 -0.01 -0.07 -0.04 1.68 1.34 2manA1 LYS 75 HE2 -0.50 0.01 -0.01 -0.04 2.99 2.45 2manA1 LYS 75 HE3 -1.79 -0.03 -0.01 -0.04 2.99 1.11 2manA1 GLN 76 H -0.12 0.84 -0.04 -0.55 8.47 8.60 2manA1 GLN 76 HA -0.09 -0.00 0.35 -0.75 4.36 3.86 2manA1 GLN 76 HB2 -0.09 -0.08 0.07 -0.04 2.15 2.02 2manA1 GLN 76 HB3 -0.12 0.06 0.11 -0.04 2.02 2.03 2manA1 GLN 76 HG2 -0.08 0.03 -0.31 -0.04 2.40 2.00 2manA1 GLN 76 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.25 2manA1 GLN 76 HE21 -0.04 -0.06 -0.03 -0.04 6.97 6.80 2manA1 GLN 76 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 2manA1 ASN 77 H -0.14 0.40 -0.44 -0.55 8.53 7.80 2manA1 ASN 77 HA -0.13 0.09 0.70 -0.75 4.76 4.67 2manA1 ASN 77 HB2 -0.06 0.13 0.03 -0.04 2.88 2.95 2manA1 ASN 77 HB3 -0.08 -0.02 0.03 -0.04 2.79 2.67 2manA1 ASN 77 HD21 -0.05 -0.15 -0.05 -0.04 7.03 6.74 2manA1 ASN 77 HD22 -0.08 0.50 0.05 -0.04 7.74 8.17 2manA1 ARG 78 H -0.40 0.40 -0.42 -0.55 8.46 7.49 2manA1 ARG 78 HA -2.01 -0.01 0.31 -0.75 4.34 1.88 2manA1 ARG 78 HB2 -0.30 0.15 -0.24 -0.04 1.90 1.47 2manA1 ARG 78 HB3 -0.50 -0.11 0.20 -0.04 1.80 1.35 2manA1 ARG 78 HG2 -0.33 -0.05 0.02 -0.04 1.67 1.28 2manA1 ARG 78 HG3 -0.36 0.14 -0.07 -0.04 1.67 1.34 2manA1 ARG 78 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 2manA1 ARG 78 HD3 -0.13 0.00 -0.13 -0.04 3.22 2.92 2manA1 LEU 79 H -0.26 0.52 -0.06 -0.55 8.37 8.02 2manA1 LEU 79 HA 0.03 0.26 0.82 -0.75 4.35 4.71 2manA1 LEU 79 HB2 0.03 -0.08 -0.07 -0.04 1.64 1.48 2manA1 LEU 79 HB3 0.07 -0.08 -0.21 -0.04 1.64 1.38 2manA1 LEU 79 HG -0.08 0.25 -0.46 -0.04 1.64 1.32 2manA1 LEU 79 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 2manA1 LEU 79 HD23 -0.01 -0.02 -0.38 -0.04 0.89 0.44 2manA1 ILE 80 H 0.23 0.67 0.38 -0.55 8.25 8.97 2manA1 ILE 80 HA 0.24 0.18 0.73 -0.75 4.18 4.58 2manA1 ILE 80 HB 0.24 -0.03 0.16 -0.04 1.89 2.22 2manA1 ILE 80 HG12 0.02 0.04 0.08 -0.04 1.49 1.58 2manA1 ILE 80 HG13 -0.70 -0.06 0.00 -0.04 1.21 0.41 2manA1 ILE 80 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.72 2manA1 ILE 80 HD13 -0.13 -0.00 0.06 -0.04 0.88 0.76 2manA1 CYS 81 H 0.16 0.79 0.37 -0.55 8.50 9.27 2manA1 CYS 81 HA 0.14 0.15 0.90 -0.75 4.58 5.01 2manA1 CYS 81 HB2 0.13 0.15 0.20 -0.04 2.97 3.41 2manA1 CYS 81 HB3 0.12 -0.10 0.20 -0.04 2.97 3.15 2manA1 MET 82 H 0.13 0.75 0.28 -0.55 8.47 9.08 2manA1 MET 82 HA 0.10 0.21 0.94 -0.75 4.52 5.02 2manA1 MET 82 HB2 0.12 0.01 -0.12 -0.04 2.15 2.12 2manA1 MET 82 HB3 0.13 -0.07 0.08 -0.04 2.03 2.13 2manA1 MET 82 HG2 0.14 -0.03 -0.40 -0.04 2.63 2.30 2manA1 MET 82 HG3 0.08 0.03 -0.25 -0.04 2.56 2.38 2manA1 MET 82 HE3 0.11 0.01 -0.25 -0.04 2.10 1.93 2manA1 LEU 83 H 0.10 0.60 0.30 -0.55 8.37 8.82 2manA1 LEU 83 HA 0.22 0.09 0.74 -0.75 4.35 4.65 2manA1 LEU 83 HB2 0.27 0.01 0.10 -0.04 1.64 1.99 2manA1 LEU 83 HB3 0.48 -0.05 -0.01 -0.04 1.64 2.01 2manA1 LEU 83 HG 0.14 0.13 -0.04 -0.04 1.64 1.82 2manA1 LEU 83 HD13 0.21 0.00 -0.07 -0.04 0.93 1.03 2manA1 LEU 83 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.81 2manA1 GLU 84 H 0.28 0.49 0.31 -0.55 8.60 9.13 2manA1 GLU 84 HA 0.48 0.44 0.85 -0.75 4.29 5.30 2manA1 GLU 84 HB2 0.28 -0.06 -0.14 -0.04 2.09 2.13 2manA1 GLU 84 HB3 0.26 0.05 -0.28 -0.04 1.99 1.97 2manA1 GLU 84 HG2 0.29 0.02 -0.25 -0.04 2.34 2.36 2manA1 GLU 84 HG3 0.23 0.18 -0.00 -0.04 2.34 2.71 2manA1 VAL 85 H 0.44 0.45 0.02 -0.55 8.24 8.60 2manA1 VAL 85 HA 0.03 0.15 0.72 -0.75 4.13 4.28 2manA1 VAL 85 HB 0.15 0.24 0.32 -0.04 2.12 2.79 2manA1 VAL 85 HG13 -0.08 -0.10 -0.05 -0.04 0.97 0.69 2manA1 VAL 85 HG23 -0.48 0.03 -0.07 -0.04 0.95 0.40 2manA1 HIS 86 H 0.21 0.72 0.37 -0.55 8.41 9.16 2manA1 HIS 86 HA 0.23 0.09 0.50 -0.75 4.63 4.69 2manA1 HIS 86 HB2 -0.01 0.09 0.12 -0.04 3.26 3.42 2manA1 HIS 86 HB3 0.27 -0.02 -0.02 -0.04 3.20 3.39 2manA1 HIS 86 HD2 0.57 0.02 -0.07 -0.04 6.97 7.44 2manA1 HIS 86 HE1 0.12 0.04 -0.09 -0.04 7.75 7.78 2manA1 ASP 87 H 0.28 0.01 -0.05 -0.55 8.40 8.10 2manA1 ASP 87 HA 0.38 0.17 0.30 -0.75 4.63 4.73 2manA1 ASP 87 HB2 0.02 0.07 0.01 -0.04 2.71 2.78 2manA1 ASP 87 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 2manA1 THR 88 H 0.07 0.13 -0.42 -0.55 8.28 7.50 2manA1 THR 88 HA -0.05 0.21 0.51 -0.75 4.39 4.30 2manA1 THR 88 HB -0.12 -0.00 -0.11 -0.04 4.32 4.04 2manA1 THR 88 HG23 -0.05 -0.03 -0.29 -0.04 1.22 0.81 2manA1 THR 89 H 0.07 0.25 -0.36 -0.55 8.28 7.70 2manA1 THR 89 HA -0.05 0.28 0.17 -0.75 4.39 4.04 2manA1 THR 89 HB 0.25 -0.02 0.01 -0.04 4.32 4.52 2manA1 THR 89 HG23 0.32 -0.03 -0.21 -0.04 1.22 1.26 2manA1 GLY 90 H -0.37 0.64 0.16 -0.55 8.43 8.32 2manA1 GLY 90 HA2 -1.44 -0.08 -0.01 -0.51 4.01 1.98 2manA1 GLY 90 HA3 -1.41 0.03 0.34 -0.51 4.01 2.45 2manA1 TYR 91 H -0.18 0.55 -0.30 -0.55 8.29 7.81 2manA1 TYR 91 HA -0.15 0.06 0.26 -0.75 4.56 3.97 2manA1 TYR 91 HB2 -0.20 0.25 0.03 -0.04 3.06 3.09 2manA1 TYR 91 HB3 -0.40 0.36 0.22 -0.04 2.98 3.12 2manA1 TYR 91 HD2 -0.07 0.05 -0.21 -0.04 7.15 6.88 2manA1 TYR 91 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 2manA1 GLY 92 H -0.67 0.28 0.13 -0.55 8.43 7.63 2manA1 GLY 92 HA2 -0.53 0.06 0.33 -0.51 4.01 3.37 2manA1 GLY 92 HA3 -0.25 0.03 0.63 -0.51 4.01 3.91 2manA1 GLU 93 H -0.21 0.43 -0.14 -0.55 8.60 8.13 2manA1 GLU 93 HA -0.00 0.16 0.82 -0.75 4.29 4.51 2manA1 GLU 93 HB2 -0.01 -0.31 -0.01 -0.04 2.09 1.72 2manA1 GLU 93 HB3 0.03 0.09 0.19 -0.04 1.99 2.26 2manA1 GLU 93 HG2 0.23 0.10 -0.01 -0.04 2.34 2.62 2manA1 GLU 93 HG3 0.14 0.04 0.09 -0.04 2.34 2.56 2manA1 GLN 94 H -0.13 0.74 0.23 -0.55 8.47 8.77 2manA1 GLN 94 HA 0.14 0.02 0.48 -0.75 4.36 4.24 2manA1 GLN 94 HB2 0.29 -0.09 0.08 -0.04 2.15 2.39 2manA1 GLN 94 HB3 -0.06 0.02 -0.02 -0.04 2.02 1.92 2manA1 GLN 94 HG2 0.13 0.12 -0.09 -0.04 2.40 2.51 2manA1 GLN 94 HG3 0.04 0.10 -0.42 -0.04 2.39 2.07 2manA1 GLN 94 HE21 0.06 -0.07 -0.00 -0.04 6.97 6.92 2manA1 GLN 94 HE22 0.02 0.36 -0.04 -0.04 7.69 7.99 2manA1 SER 95 H 0.04 0.12 0.19 -0.55 8.46 8.26 2manA1 SER 95 HA -0.02 -0.00 0.46 -0.75 4.49 4.17 2manA1 SER 95 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 2manA1 SER 95 HB3 0.00 -0.00 0.15 -0.04 3.93 4.04 2manA1 GLY 96 H -0.02 0.10 0.17 -0.55 8.43 8.14 2manA1 GLY 96 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 2manA1 GLY 96 HA3 -0.07 0.08 0.31 -0.51 4.01 3.83 2manA1 ALA 97 H 0.01 0.19 -0.27 -0.55 8.40 7.78 2manA1 ALA 97 HA -0.03 0.15 0.51 -0.75 4.34 4.22 2manA1 ALA 97 HB3 0.08 -0.01 -0.13 -0.04 1.41 1.31 2manA1 SER 98 H -0.02 0.56 0.07 -0.55 8.46 8.51 2manA1 SER 98 HA -0.06 0.09 0.48 -0.75 4.49 4.24 2manA1 SER 98 HB2 -0.06 -0.08 -0.08 -0.04 3.95 3.70 2manA1 SER 98 HB3 -0.05 -0.10 -0.44 -0.04 3.93 3.30 2manA1 THR 99 H -0.17 0.07 0.15 -0.55 8.28 7.78 2manA1 THR 99 HA -0.72 0.28 0.69 -0.75 4.39 3.89 2manA1 THR 99 HB -0.31 -0.03 0.17 -0.04 4.32 4.11 2manA1 THR 99 HG23 -0.49 0.06 0.01 -0.04 1.22 0.76 2manA1 LEU 100 H -0.23 0.24 0.14 -0.55 8.37 7.97 2manA1 LEU 100 HA -0.05 0.11 0.50 -0.75 4.35 4.16 2manA1 LEU 100 HB2 -0.06 -0.00 0.08 -0.04 1.64 1.62 2manA1 LEU 100 HB3 -0.02 0.08 -0.04 -0.04 1.64 1.62 2manA1 LEU 100 HG -0.14 0.02 -0.01 -0.04 1.64 1.47 2manA1 LEU 100 HD13 0.02 0.02 -0.11 -0.04 0.93 0.83 2manA1 LEU 100 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2manA1 ASP 101 H -0.08 0.09 -0.10 -0.55 8.40 7.75 2manA1 ASP 101 HA -0.01 0.16 0.46 -0.75 4.63 4.49 2manA1 ASP 101 HB2 -0.03 0.02 0.09 -0.04 2.71 2.74 2manA1 ASP 101 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 2manA1 GLN 102 H -0.07 0.03 -0.32 -0.55 8.47 7.57 2manA1 GLN 102 HA -0.02 0.13 0.44 -0.75 4.36 4.17 2manA1 GLN 102 HB2 -0.07 0.01 0.07 -0.04 2.15 2.12 2manA1 GLN 102 HB3 -0.05 0.05 -0.03 -0.04 2.02 1.95 2manA1 GLN 102 HG2 -0.03 0.10 0.02 -0.04 2.40 2.45 2manA1 GLN 102 HG3 -0.05 -0.08 0.03 -0.04 2.39 2.25 2manA1 GLN 102 HE21 -0.02 0.07 -0.01 -0.04 6.97 6.97 2manA1 GLN 102 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 2manA1 ALA 103 H -0.03 0.33 -0.25 -0.55 8.40 7.90 2manA1 ALA 103 HA -0.10 -0.05 0.54 -0.75 4.34 3.98 2manA1 ALA 103 HB3 0.09 0.09 0.11 -0.04 1.41 1.66 2manA1 VAL 104 H 0.08 0.54 -0.14 -0.55 8.24 8.17 2manA1 VAL 104 HA 0.33 0.02 0.42 -0.75 4.13 4.14 2manA1 VAL 104 HB 0.05 0.06 0.20 -0.04 2.12 2.40 2manA1 VAL 104 HG13 0.04 0.00 -0.12 -0.04 0.97 0.86 2manA1 VAL 104 HG23 0.06 0.02 0.05 -0.04 0.95 1.03 2manA1 ASP 105 H 0.04 0.49 -0.14 -0.55 8.40 8.24 2manA1 ASP 105 HA 0.06 0.04 0.39 -0.75 4.63 4.36 2manA1 ASP 105 HB2 0.03 0.12 0.16 -0.04 2.71 2.98 2manA1 ASP 105 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 2manA1 TYR 106 H 0.06 0.34 -0.36 -0.55 8.29 7.78 2manA1 TYR 106 HA -0.09 0.02 0.49 -0.75 4.56 4.24 2manA1 TYR 106 HB2 -0.19 -0.00 0.17 -0.04 3.06 2.99 2manA1 TYR 106 HB3 -0.43 0.18 0.22 -0.04 2.98 2.91 2manA1 TYR 106 HD2 -0.68 0.04 -0.03 -0.04 7.15 6.44 2manA1 TYR 106 HE2 -0.40 0.03 -0.08 -0.04 6.85 6.35 2manA1 TRP 107 H -0.09 0.51 0.01 -0.55 7.97 7.85 2manA1 TRP 107 HA -0.19 -0.01 0.40 -0.75 4.62 4.05 2manA1 TRP 107 HB2 -0.21 0.09 0.12 -0.04 3.23 3.18 2manA1 TRP 107 HB3 -0.43 -0.00 -0.05 -0.04 3.23 2.71 2manA1 TRP 107 HD1 -0.07 -0.07 -0.25 -0.04 7.22 6.79 2manA1 TRP 107 HE1 0.02 0.40 0.10 -0.04 10.20 10.67 2manA1 TRP 107 HE3 -0.10 0.01 -0.06 -0.04 7.59 7.40 2manA1 TRP 107 HZ2 0.09 0.02 -0.18 -0.04 7.44 7.33 2manA1 TRP 107 HZ3 0.01 0.01 -0.13 -0.04 7.13 6.98 2manA1 TRP 107 HH2 0.09 -0.09 -0.43 -0.04 7.19 6.71 2manA1 ILE 108 H 0.17 0.58 -0.19 -0.55 8.25 8.25 2manA1 ILE 108 HA 0.43 0.05 0.47 -0.75 4.18 4.38 2manA1 ILE 108 HB 0.11 0.11 0.14 -0.04 1.89 2.22 2manA1 ILE 108 HG12 0.35 0.02 0.04 -0.04 1.49 1.85 2manA1 ILE 108 HG13 0.15 0.03 0.03 -0.04 1.21 1.38 2manA1 ILE 108 HG23 0.11 -0.01 -0.03 -0.04 0.93 0.97 2manA1 ILE 108 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 2manA1 GLU 109 H 0.03 0.37 -0.23 -0.55 8.60 8.23 2manA1 GLU 109 HA 0.02 0.01 0.47 -0.75 4.29 4.04 2manA1 GLU 109 HB2 0.00 0.15 0.23 -0.04 2.09 2.43 2manA1 GLU 109 HB3 -0.11 0.10 0.12 -0.04 1.99 2.06 2manA1 GLU 109 HG2 0.00 -0.05 0.09 -0.04 2.34 2.34 2manA1 GLU 109 HG3 0.02 -0.01 0.08 -0.04 2.34 2.39 2manA1 LEU 110 H -0.05 0.43 -0.29 -0.55 8.37 7.91 2manA1 LEU 110 HA -0.03 0.04 0.72 -0.75 4.35 4.32 2manA1 LEU 110 HB2 0.10 0.14 0.02 -0.04 1.64 1.87 2manA1 LEU 110 HB3 0.02 -0.10 0.09 -0.04 1.64 1.61 2manA1 LEU 110 HG -0.68 0.25 0.01 -0.04 1.64 1.17 2manA1 LEU 110 HD13 -0.41 -0.02 -0.09 -0.04 0.93 0.37 2manA1 LEU 110 HD23 -0.18 0.00 -0.11 -0.04 0.89 0.56 2manA1 LYS 111 H 0.11 0.51 -0.53 -0.55 8.42 7.96 2manA1 LYS 111 HA -0.02 -0.01 0.37 -0.75 4.32 3.91 2manA1 LYS 111 HB2 0.07 0.17 0.26 -0.04 1.87 2.33 2manA1 LYS 111 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.84 2manA1 LYS 111 HG2 -0.23 -0.09 -0.06 -0.04 1.46 1.04 2manA1 LYS 111 HG3 -0.49 0.02 0.04 -0.04 1.46 0.98 2manA1 LYS 111 HD2 -0.03 -0.00 0.07 -0.04 1.69 1.68 2manA1 LYS 111 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.48 2manA1 LYS 111 HE2 -0.09 -0.06 0.08 -0.04 2.99 2.87 2manA1 LYS 111 HE3 -0.17 0.15 0.12 -0.04 2.99 3.05 2manA1 SER 112 H -0.00 0.15 -0.21 -0.55 8.46 7.85 2manA1 SER 112 HA -0.03 0.11 0.37 -0.75 4.49 4.19 2manA1 SER 112 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2manA1 SER 112 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2manA1 VAL 113 H 0.02 0.31 -0.23 -0.55 8.24 7.79 2manA1 VAL 113 HA 0.02 0.22 0.92 -0.75 4.13 4.54 2manA1 VAL 113 HB 0.03 -0.02 0.06 -0.04 2.12 2.14 2manA1 VAL 113 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2manA1 VAL 113 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 2manA1 LEU 114 H 0.06 0.38 -0.07 -0.55 8.37 8.19 2manA1 LEU 114 HA 0.13 0.12 0.81 -0.75 4.35 4.66 2manA1 LEU 114 HB2 0.16 0.06 -0.02 -0.04 1.64 1.81 2manA1 LEU 114 HB3 -0.00 -0.08 -0.05 -0.04 1.64 1.46 2manA1 LEU 114 HG 0.14 0.06 -0.12 -0.04 1.64 1.68 2manA1 LEU 114 HD13 0.37 -0.01 -0.14 -0.04 0.93 1.11 2manA1 LEU 114 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.85 2manA1 GLN 115 H 0.00 0.60 0.12 -0.55 8.47 8.64 2manA1 GLN 115 HA -0.00 -0.07 0.53 -0.75 4.36 4.06 2manA1 GLY 116 H -0.08 0.13 0.22 -0.55 8.43 8.14 2manA1 GLY 116 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 2manA1 GLY 116 HA3 -0.00 0.18 0.61 -0.51 4.01 4.28 2manA1 GLU 117 H 0.08 0.47 -0.10 -0.55 8.60 8.49 2manA1 GLU 117 HA 0.22 0.20 0.84 -0.75 4.29 4.79 2manA1 GLU 117 HB2 0.23 0.14 0.12 -0.04 2.09 2.53 2manA1 GLU 117 HB3 0.20 -0.12 0.18 -0.04 1.99 2.21 2manA1 GLU 117 HG2 0.09 0.12 -0.33 -0.04 2.34 2.18 2manA1 GLU 117 HG3 0.08 0.05 0.01 -0.04 2.34 2.45 2manA1 GLU 118 H -0.11 0.18 -0.15 -0.55 8.60 7.98 2manA1 GLU 118 HA -0.09 0.13 0.40 -0.75 4.29 3.98 2manA1 GLU 118 HB2 -0.16 0.11 -0.07 -0.04 2.09 1.93 2manA1 GLU 118 HB3 -0.17 -0.17 0.12 -0.04 1.99 1.73 2manA1 GLU 118 HG2 -0.32 0.23 0.02 -0.04 2.34 2.22 2manA1 GLU 118 HG3 -1.02 -0.11 0.04 -0.04 2.34 1.21 2manA1 ASP 119 H -0.15 0.17 -0.34 -0.55 8.40 7.53 2manA1 ASP 119 HA -0.25 -0.06 0.78 -0.75 4.63 4.34 2manA1 ASP 119 HB2 -0.97 0.08 -0.06 -0.04 2.71 1.72 2manA1 ASP 119 HB3 -0.71 -0.03 0.06 -0.04 2.70 1.98 2manA1 TYR 120 H 0.02 0.51 -0.08 -0.55 8.29 8.19 2manA1 TYR 120 HA -0.07 0.20 1.09 -0.75 4.56 5.02 2manA1 TYR 120 HB2 0.03 0.07 0.01 -0.04 3.06 3.13 2manA1 TYR 120 HB3 0.07 -0.00 0.06 -0.04 2.98 3.07 2manA1 TYR 120 HD2 -0.06 0.01 -0.02 -0.04 7.15 7.04 2manA1 TYR 120 HE2 -0.27 0.05 -0.08 -0.04 6.85 6.52 2manA1 VAL 121 H 0.15 0.37 0.20 -0.55 8.24 8.41 2manA1 VAL 121 HA 0.12 0.32 1.12 -0.75 4.13 4.93 2manA1 VAL 121 HB 0.22 0.00 0.06 -0.04 2.12 2.36 2manA1 VAL 121 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 2manA1 VAL 121 HG23 0.15 -0.01 -0.05 -0.04 0.95 0.99 2manA1 LEU 122 H 0.07 0.55 0.30 -0.55 8.37 8.74 2manA1 LEU 122 HA 0.03 0.27 0.84 -0.75 4.35 4.73 2manA1 LEU 122 HB2 0.06 -0.11 -0.06 -0.04 1.64 1.49 2manA1 LEU 122 HB3 0.03 0.02 -0.18 -0.04 1.64 1.47 2manA1 LEU 122 HG 0.07 -0.04 -0.39 -0.04 1.64 1.23 2manA1 LEU 122 HD13 0.12 -0.01 -0.24 -0.04 0.93 0.76 2manA1 LEU 122 HD23 0.05 0.03 -0.16 -0.04 0.89 0.76 2manA1 ILE 123 H -0.14 0.59 0.20 -0.55 8.25 8.35 2manA1 ILE 123 HA -0.38 0.18 0.92 -0.75 4.18 4.14 2manA1 ILE 123 HB -0.48 0.05 0.12 -0.04 1.89 1.53 2manA1 ILE 123 HG12 -0.61 0.01 -0.19 -0.04 1.49 0.66 2manA1 ILE 123 HG13 -0.43 0.04 -0.26 -0.04 1.21 0.52 2manA1 ILE 123 HG23 -1.76 -0.03 -0.22 -0.04 0.93 -1.12 2manA1 ILE 123 HD13 -0.68 -0.00 -0.12 -0.04 0.88 0.04 2manA1 ASN 124 H -0.03 0.73 0.16 -0.55 8.53 8.84 2manA1 ASN 124 HA 0.01 0.28 0.73 -0.75 4.76 5.03 2manA1 ASN 124 HB2 0.11 0.01 -0.13 -0.04 2.88 2.83 2manA1 ASN 124 HB3 0.19 0.00 0.06 -0.04 2.79 3.00 2manA1 ASN 124 HD21 0.17 -0.11 -0.32 -0.04 7.03 6.73 2manA1 ASN 124 HD22 0.10 0.37 -0.11 -0.04 7.74 8.06 2manA1 ILE 125 H -0.02 0.45 0.22 -0.55 8.25 8.35 2manA1 ILE 125 HA 0.06 0.04 0.05 -0.75 4.18 3.58 2manA1 ILE 125 HB 0.05 -0.06 0.13 -0.04 1.89 1.97 2manA1 ILE 125 HG12 -0.29 0.02 -0.03 -0.04 1.49 1.16 2manA1 ILE 125 HG13 -0.12 0.14 0.11 -0.04 1.21 1.29 2manA1 ILE 125 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.90 2manA1 ILE 125 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.66 2manA1 GLY 126 H 0.15 0.20 -0.08 -0.55 8.43 8.15 2manA1 GLY 126 HA2 0.19 0.14 0.70 -0.51 4.01 4.54 2manA1 GLY 126 HA3 0.10 -0.03 0.22 -0.51 4.01 3.79 2manA1 ASN 127 H 0.12 0.53 0.12 -0.55 8.53 8.74 2manA1 ASN 127 HA 0.15 0.03 0.35 -0.75 4.76 4.54 2manA1 ASN 127 HB2 0.09 0.01 -0.06 -0.04 2.88 2.87 2manA1 ASN 127 HB3 -0.16 -0.01 0.07 -0.04 2.79 2.65 2manA1 ASN 127 HD21 -0.02 0.02 -0.13 -0.04 7.03 6.85 2manA1 ASN 127 HD22 -0.35 -0.00 -0.15 -0.04 7.74 7.20 2manA1 GLU 128 H 0.02 0.12 0.08 -0.55 8.60 8.27 2manA1 GLU 128 HA -0.01 0.15 0.31 -0.75 4.29 3.99 2manA1 GLU 128 HB2 0.07 0.00 -0.27 -0.04 2.09 1.86 2manA1 GLU 128 HB3 0.11 -0.14 -0.04 -0.04 1.99 1.88 2manA1 GLU 128 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 2manA1 GLU 128 HG3 0.24 -0.06 -0.11 -0.04 2.34 2.37 2manA1 PRO 129 HA -0.20 0.29 -0.06 -0.51 4.44 3.96 2manA1 PRO 129 HB2 -0.35 -0.06 -0.03 -0.04 2.28 1.80 2manA1 PRO 129 HB3 -0.08 -0.01 -0.18 -0.04 2.02 1.71 2manA1 PRO 129 HG2 0.33 0.00 -0.16 -0.04 2.03 2.16 2manA1 PRO 129 HG3 0.16 0.03 -0.07 -0.04 2.03 2.11 2manA1 PRO 129 HD2 0.15 0.16 -0.16 -0.04 3.68 3.78 2manA1 PRO 129 HD3 0.07 0.25 -0.43 -0.04 3.65 3.50 2manA1 TYR 130 H -0.03 0.15 -0.24 -0.55 8.29 7.62 2manA1 TYR 130 HA -0.06 0.38 0.78 -0.75 4.56 4.90 2manA1 TYR 130 HB2 -0.03 -0.22 0.08 -0.04 3.06 2.85 2manA1 TYR 130 HB3 -0.06 0.00 -0.05 -0.04 2.98 2.84 2manA1 TYR 130 HD2 0.25 -0.05 -0.19 -0.04 7.15 7.11 2manA1 TYR 130 HE2 0.18 -0.01 -0.10 -0.04 6.85 6.87 2manA1 GLY 131 H -0.27 0.52 -0.15 -0.55 8.43 7.98 2manA1 GLY 131 HA2 -1.79 0.12 0.74 -0.51 4.01 2.57 2manA1 GLY 131 HA3 -0.74 0.06 0.37 -0.51 4.01 3.20 2manA1 ASN 132 H 0.15 0.18 0.12 -0.55 8.53 8.43 2manA1 ASN 132 HA 0.03 0.17 0.77 -0.75 4.76 4.96 2manA1 ASN 132 HB2 0.34 0.05 0.05 -0.04 2.88 3.28 2manA1 ASN 132 HB3 0.39 0.06 0.12 -0.04 2.79 3.32 2manA1 ASN 132 HD21 0.59 0.05 -0.07 -0.04 7.03 7.56 2manA1 ASN 132 HD22 0.44 0.06 -0.02 -0.04 7.74 8.18 2manA1 ASP 133 H 0.02 0.03 -0.12 -0.55 8.40 7.78 2manA1 ASP 133 HA 0.04 0.10 0.40 -0.75 4.63 4.42 2manA1 ASP 133 HB2 -0.00 0.22 0.06 -0.04 2.71 2.95 2manA1 ASP 133 HB3 -0.02 -0.08 0.07 -0.04 2.70 2.62 2manA1 SER 134 H 0.03 0.20 0.25 -0.55 8.46 8.39 2manA1 SER 134 HA -0.03 0.08 0.21 -0.75 4.49 3.99 2manA1 SER 134 HB2 0.01 -0.02 0.13 -0.04 3.95 4.04 2manA1 SER 134 HB3 -0.00 0.06 -0.02 -0.04 3.93 3.92 2manA1 ALA 135 H 0.00 0.09 -0.10 -0.55 8.40 7.84 2manA1 ALA 135 HA -0.01 0.15 0.52 -0.75 4.34 4.25 2manA1 ALA 135 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 2manA1 THR 136 H 0.00 0.11 -0.21 -0.55 8.28 7.63 2manA1 THR 136 HA 0.04 0.18 0.60 -0.75 4.39 4.45 2manA1 THR 136 HB 0.39 0.04 -0.04 -0.04 4.32 4.67 2manA1 THR 136 HG23 0.05 0.00 -0.05 -0.04 1.22 1.18 2manA1 VAL 137 H -0.05 0.62 -0.07 -0.55 8.24 8.20 2manA1 VAL 137 HA -0.28 -0.03 0.43 -0.75 4.13 3.50 2manA1 VAL 137 HB -0.11 0.13 0.00 -0.04 2.12 2.10 2manA1 VAL 137 HG13 -0.21 -0.02 -0.12 -0.04 0.97 0.58 2manA1 VAL 137 HG23 -0.10 -0.04 -0.11 -0.04 0.95 0.67 2manA1 ALA 138 H -0.07 0.41 -0.48 -0.55 8.40 7.71 2manA1 ALA 138 HA -0.04 0.01 0.29 -0.75 4.34 3.85 2manA1 ALA 138 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 2manA1 ALA 139 H -0.12 0.38 -0.52 -0.55 8.40 7.59 2manA1 ALA 139 HA -0.03 0.10 0.69 -0.75 4.34 4.35 2manA1 ALA 139 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 2manA1 TRP 140 H -0.10 0.60 -0.23 -0.55 7.97 7.70 2manA1 TRP 140 HA -0.35 0.00 0.30 -0.75 4.62 3.82 2manA1 TRP 140 HB2 -0.38 -0.02 0.12 -0.04 3.23 2.92 2manA1 TRP 140 HB3 -0.16 0.02 0.06 -0.04 3.23 3.11 2manA1 TRP 140 HD1 0.29 -0.06 -0.10 -0.04 7.22 7.30 2manA1 TRP 140 HE1 0.15 0.64 0.14 -0.04 10.20 11.09 2manA1 TRP 140 HE3 -0.02 -0.02 -0.22 -0.04 7.59 7.29 2manA1 TRP 140 HZ2 0.30 0.09 -0.19 -0.04 7.44 7.59 2manA1 TRP 140 HZ3 0.01 0.07 -0.27 -0.04 7.13 6.91 2manA1 TRP 140 HH2 0.14 0.07 -0.12 -0.04 7.19 7.24 2manA1 ALA 141 H 0.25 0.21 -0.20 -0.55 8.40 8.10 2manA1 ALA 141 HA -0.60 0.08 0.36 -0.75 4.34 3.42 2manA1 ALA 141 HB3 0.17 0.04 0.04 -0.04 1.41 1.61 2manA1 THR 142 H -0.04 0.13 -0.23 -0.55 8.28 7.60 2manA1 THR 142 HA -0.06 0.12 0.33 -0.75 4.39 4.03 2manA1 THR 142 HB -0.02 0.03 0.07 -0.04 4.32 4.36 2manA1 THR 142 HG23 -0.02 -0.00 0.09 -0.04 1.22 1.25 2manA1 ASP 143 H -0.07 0.66 0.00 -0.55 8.40 8.45 2manA1 ASP 143 HA -0.03 0.01 0.40 -0.75 4.63 4.26 2manA1 ASP 143 HB2 0.04 0.16 0.07 -0.04 2.71 2.94 2manA1 ASP 143 HB3 0.06 -0.14 -0.05 -0.04 2.70 2.52 2manA1 THR 144 H -0.33 0.64 -0.17 -0.55 8.28 7.88 2manA1 THR 144 HA -0.18 -0.04 0.52 -0.75 4.39 3.94 2manA1 THR 144 HB -0.76 0.10 0.11 -0.04 4.32 3.73 2manA1 THR 144 HG23 -0.26 -0.01 -0.09 -0.04 1.22 0.82 2manA1 SER 145 H -0.21 0.56 -0.10 -0.55 8.46 8.16 2manA1 SER 145 HA -0.09 0.07 0.38 -0.75 4.49 4.10 2manA1 SER 145 HB2 -0.08 0.08 0.20 -0.04 3.95 4.10 2manA1 SER 145 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 2manA1 ALA 146 H -0.08 0.51 -0.19 -0.55 8.40 8.09 2manA1 ALA 146 HA -0.03 0.06 0.49 -0.75 4.34 4.11 2manA1 ALA 146 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2manA1 ALA 147 H -0.07 0.47 -0.22 -0.55 8.40 8.03 2manA1 ALA 147 HA -0.02 -0.03 0.45 -0.75 4.34 3.98 2manA1 ALA 147 HB3 -0.04 0.00 0.08 -0.04 1.41 1.42 2manA1 ILE 148 H -0.08 0.59 -0.12 -0.55 8.25 8.10 2manA1 ILE 148 HA -0.09 -0.01 0.33 -0.75 4.18 3.65 2manA1 ILE 148 HB -0.08 0.14 0.09 -0.04 1.89 2.01 2manA1 ILE 148 HG12 -0.11 -0.04 -0.04 -0.04 1.49 1.26 2manA1 ILE 148 HG13 -0.10 0.00 0.03 -0.04 1.21 1.10 2manA1 ILE 148 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.64 2manA1 ILE 148 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.58 2manA1 GLN 149 H -0.05 0.58 -0.13 -0.55 8.47 8.32 2manA1 GLN 149 HA -0.02 0.05 0.52 -0.75 4.36 4.16 2manA1 GLN 149 HB2 -0.03 0.05 0.22 -0.04 2.15 2.35 2manA1 GLN 149 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 2manA1 GLN 149 HG2 -0.02 -0.04 0.12 -0.04 2.40 2.42 2manA1 GLN 149 HG3 -0.03 0.12 0.13 -0.04 2.39 2.56 2manA1 GLN 149 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 2manA1 GLN 149 HE22 -0.02 0.18 0.11 -0.04 7.69 7.91 2manA1 ARG 150 H -0.02 0.53 -0.17 -0.55 8.46 8.25 2manA1 ARG 150 HA 0.02 0.01 0.33 -0.75 4.34 3.94 2manA1 ARG 150 HB2 -0.01 0.11 0.20 -0.04 1.90 2.17 2manA1 ARG 150 HB3 0.02 -0.05 -0.06 -0.04 1.80 1.67 2manA1 ARG 150 HG2 0.02 -0.01 0.04 -0.04 1.67 1.67 2manA1 ARG 150 HG3 0.00 0.06 0.04 -0.04 1.67 1.73 2manA1 ARG 150 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 2manA1 ARG 150 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2manA1 LEU 151 H -0.04 0.50 -0.16 -0.55 8.37 8.12 2manA1 LEU 151 HA 0.00 -0.01 0.46 -0.75 4.35 4.04 2manA1 LEU 151 HB2 -0.13 0.13 0.16 -0.04 1.64 1.76 2manA1 LEU 151 HB3 -0.26 -0.03 -0.00 -0.04 1.64 1.32 2manA1 LEU 151 HG -0.14 0.03 0.04 -0.04 1.64 1.53 2manA1 LEU 151 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.43 2manA1 LEU 151 HD23 -0.66 -0.02 -0.03 -0.04 0.89 0.13 2manA1 ARG 152 H 0.00 0.61 -0.04 -0.55 8.46 8.48 2manA1 ARG 152 HA 0.08 0.19 0.40 -0.75 4.34 4.26 2manA1 ARG 152 HB2 0.00 0.08 0.18 -0.04 1.90 2.12 2manA1 ARG 152 HB3 0.01 -0.03 0.05 -0.04 1.80 1.78 2manA1 ARG 152 HG2 -0.02 0.14 0.08 -0.04 1.67 1.82 2manA1 ARG 152 HG3 -0.03 -0.11 0.05 -0.04 1.67 1.54 2manA1 ARG 152 HD2 0.01 0.02 0.06 -0.04 3.22 3.26 2manA1 ARG 152 HD3 0.04 0.07 -0.03 -0.04 3.22 3.26 2manA1 ALA 153 H 0.04 0.49 -0.20 -0.55 8.40 8.18 2manA1 ALA 153 HA 0.03 0.04 0.47 -0.75 4.34 4.13 2manA1 ALA 153 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 2manA1 ALA 154 H 0.13 0.39 -0.24 -0.55 8.40 8.13 2manA1 ALA 154 HA 0.07 0.04 0.45 -0.75 4.34 4.14 2manA1 ALA 154 HB3 0.26 -0.02 0.15 -0.04 1.41 1.75 2manA1 GLY 155 H 0.09 0.39 -0.62 -0.55 8.43 7.74 2manA1 GLY 155 HA2 0.00 0.04 0.24 -0.51 4.01 3.79 2manA1 GLY 155 HA3 -0.05 0.07 0.72 -0.51 4.01 4.24 2manA1 PHE 156 H 0.36 0.43 -0.02 -0.55 8.34 8.56 2manA1 PHE 156 HA 0.09 0.00 0.43 -0.75 4.62 4.39 2manA1 PHE 156 HB2 0.01 0.05 -0.05 -0.04 3.15 3.13 2manA1 PHE 156 HB3 0.11 -0.09 -0.07 -0.04 3.06 2.97 2manA1 PHE 156 HD2 -0.01 0.09 -0.03 -0.04 7.28 7.28 2manA1 PHE 156 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.22 2manA1 PHE 156 HZ 0.09 0.25 -0.24 -0.04 7.32 7.38 2manA1 GLU 157 H 0.01 0.06 0.21 -0.55 8.60 8.34 2manA1 GLU 157 HA 0.02 0.24 0.99 -0.75 4.29 4.79 2manA1 GLU 157 HB2 -0.13 0.07 0.02 -0.04 2.09 2.01 2manA1 GLU 157 HB3 -0.07 -0.07 0.00 -0.04 1.99 1.82 2manA1 GLU 157 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 2manA1 GLU 157 HG3 -0.04 0.15 -0.21 -0.04 2.34 2.19 2manA1 HIS 158 H 0.32 -0.08 -0.03 -0.55 8.41 8.07 2manA1 HIS 158 HA 0.01 0.06 0.51 -0.75 4.63 4.45 2manA1 HIS 158 HB2 -0.02 -0.06 -0.18 -0.04 3.26 2.96 2manA1 HIS 158 HB3 -0.02 0.16 0.10 -0.04 3.20 3.40 2manA1 HIS 158 HD2 0.03 0.20 -0.07 -0.04 6.97 7.09 2manA1 HIS 158 HE1 -0.00 -0.01 -0.25 -0.04 7.75 7.44 2manA1 THR 159 H 0.08 0.13 0.22 -0.55 8.28 8.16 2manA1 THR 159 HA 0.03 0.25 0.55 -0.75 4.39 4.46 2manA1 THR 159 HB 0.04 -0.09 -0.01 -0.04 4.32 4.22 2manA1 THR 159 HG23 0.02 -0.02 -0.37 -0.04 1.22 0.81 2manA1 LEU 160 H -0.04 0.68 0.36 -0.55 8.37 8.83 2manA1 LEU 160 HA -0.14 0.15 0.93 -0.75 4.35 4.54 2manA1 LEU 160 HB2 -0.11 -0.04 0.11 -0.04 1.64 1.56 2manA1 LEU 160 HB3 -0.16 -0.08 0.05 -0.04 1.64 1.41 2manA1 LEU 160 HG -0.07 0.25 -0.07 -0.04 1.64 1.70 2manA1 LEU 160 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 2manA1 LEU 160 HD23 -0.26 -0.03 -0.12 -0.04 0.89 0.44 2manA1 VAL 161 H -0.10 0.71 0.29 -0.55 8.24 8.59 2manA1 VAL 161 HA -0.03 0.35 0.90 -0.75 4.13 4.60 2manA1 VAL 161 HB 0.03 -0.13 -0.12 -0.04 2.12 1.86 2manA1 VAL 161 HG13 0.09 -0.00 -0.32 -0.04 0.97 0.69 2manA1 VAL 161 HG23 0.03 0.02 -0.41 -0.04 0.95 0.54 2manA1 VAL 162 H -0.02 0.71 0.30 -0.55 8.24 8.68 2manA1 VAL 162 HA 0.08 0.03 1.05 -0.75 4.13 4.54 2manA1 VAL 162 HB 0.13 0.00 0.06 -0.04 2.12 2.27 2manA1 VAL 162 HG13 -0.07 0.00 -0.18 -0.04 0.97 0.68 2manA1 VAL 162 HG23 0.12 0.03 -0.06 -0.04 0.95 1.00 2manA1 ASP 163 H 0.19 0.13 0.16 -0.55 8.40 8.33 2manA1 ASP 163 HA 0.13 0.26 0.80 -0.75 4.63 5.07 2manA1 ASP 163 HB2 0.13 0.20 0.14 -0.04 2.71 3.14 2manA1 ASP 163 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 2manA1 ALA 164 H -0.00 0.22 0.28 -0.55 8.40 8.35 2manA1 ALA 164 HA -0.14 0.14 0.56 -0.75 4.34 4.15 2manA1 ALA 164 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 2manA1 PRO 165 HA 0.12 0.10 0.59 -0.51 4.44 4.74 2manA1 PRO 165 HB2 -0.16 0.01 0.12 -0.04 2.28 2.21 2manA1 PRO 165 HB3 -0.00 0.11 0.11 -0.04 2.02 2.19 2manA1 PRO 165 HG2 -0.41 -0.10 -0.04 -0.04 2.03 1.43 2manA1 PRO 165 HG3 -0.58 0.13 0.04 -0.04 2.03 1.57 2manA1 PRO 165 HD2 -0.60 -0.00 0.17 -0.04 3.68 3.20 2manA1 PRO 165 HD3 -1.71 0.26 0.16 -0.04 3.65 2.33 2manA1 ASN 166 H -0.11 0.46 0.09 -0.55 8.53 8.42 2manA1 ASN 166 HA 0.01 0.14 0.14 -0.75 4.76 4.29 2manA1 ASN 166 HB2 -0.25 -0.07 0.12 -0.04 2.88 2.64 2manA1 ASN 166 HB3 -0.36 0.05 0.16 -0.04 2.79 2.60 2manA1 ASN 166 HD21 -0.78 0.08 -0.01 -0.04 7.03 6.27 2manA1 ASN 166 HD22 -0.39 0.04 0.01 -0.04 7.74 7.36 2manA1 TRP 167 H -0.16 0.71 0.18 -0.55 7.97 8.15 2manA1 TRP 167 HA 0.06 0.10 0.35 -0.75 4.62 4.38 2manA1 TRP 167 HB2 0.11 0.12 0.03 -0.04 3.23 3.45 2manA1 TRP 167 HB3 0.06 0.03 0.19 -0.04 3.23 3.46 2manA1 TRP 167 HD1 0.16 -0.01 -0.32 -0.04 7.22 7.01 2manA1 TRP 167 HE1 0.09 -0.06 0.02 -0.04 10.20 10.21 2manA1 TRP 167 HE3 0.03 0.03 -0.03 -0.04 7.59 7.58 2manA1 TRP 167 HZ2 0.04 -0.02 0.01 -0.04 7.44 7.43 2manA1 TRP 167 HZ3 0.05 0.08 -0.16 -0.04 7.13 7.06 2manA1 TRP 167 HH2 0.03 0.05 -0.02 -0.04 7.19 7.21 2manA1 GLY 168 H 0.05 0.21 -0.49 -0.55 8.43 7.65 2manA1 GLY 168 HA2 -0.10 0.02 0.36 -0.51 4.01 3.77 2manA1 GLY 168 HA3 -0.03 0.08 0.45 -0.51 4.01 4.00 2manA1 GLN 169 H 0.20 0.47 -0.46 -0.55 8.47 8.14 2manA1 GLN 169 HA 0.17 0.34 0.73 -0.75 4.36 4.85 2manA1 GLN 169 HB2 0.37 0.03 0.07 -0.04 2.15 2.57 2manA1 GLN 169 HB3 0.38 -0.08 0.11 -0.04 2.02 2.38 2manA1 GLN 169 HG2 0.36 0.28 -0.02 -0.04 2.40 2.97 2manA1 GLN 169 HG3 0.34 0.18 -0.01 -0.04 2.39 2.85 2manA1 GLN 169 HE21 0.13 -0.10 0.02 -0.04 6.97 6.98 2manA1 GLN 169 HE22 0.21 0.15 0.01 -0.04 7.69 8.01 2manA1 ASP 170 H -0.04 0.47 -0.09 -0.55 8.40 8.19 2manA1 ASP 170 HA -0.23 -0.08 0.16 -0.75 4.63 3.72 2manA1 ASP 170 HB2 -0.09 0.09 -0.20 -0.04 2.71 2.47 2manA1 ASP 170 HB3 -0.03 0.26 -0.01 -0.04 2.70 2.88 2manA1 TRP 171 H -0.19 0.10 -0.14 -0.55 7.97 7.19 2manA1 TRP 171 HA -0.04 0.21 0.23 -0.75 4.62 4.27 2manA1 TRP 171 HB2 -0.05 0.07 0.09 -0.04 3.23 3.30 2manA1 TRP 171 HB3 -0.05 0.03 0.02 -0.04 3.23 3.18 2manA1 TRP 171 HD1 0.07 0.04 0.00 -0.04 7.22 7.29 2manA1 TRP 171 HE1 0.12 -0.02 -0.03 -0.04 10.20 10.23 2manA1 TRP 171 HE3 -0.01 0.06 -0.38 -0.04 7.59 7.22 2manA1 TRP 171 HZ2 0.06 -0.02 -0.00 -0.04 7.44 7.43 2manA1 TRP 171 HZ3 0.00 0.04 -0.07 -0.04 7.13 7.06 2manA1 TRP 171 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 2manA1 THR 172 H -0.65 -0.07 -0.28 -0.55 8.28 6.73 2manA1 THR 172 HA -0.06 0.21 0.57 -0.75 4.39 4.36 2manA1 THR 172 HB -0.25 0.10 0.03 -0.04 4.32 4.16 2manA1 THR 172 HG23 -1.01 0.00 -0.03 -0.04 1.22 0.15 2manA1 ASN 173 H -0.07 0.48 -0.40 -0.55 8.53 7.99 2manA1 ASN 173 HA 0.03 0.03 0.25 -0.75 4.76 4.32 2manA1 ASN 173 HB2 -0.02 0.20 -0.21 -0.04 2.88 2.81 2manA1 ASN 173 HB3 -0.06 -0.06 0.15 -0.04 2.79 2.78 2manA1 ASN 173 HD21 0.10 0.00 -0.05 -0.04 7.03 7.04 2manA1 ASN 173 HD22 0.06 0.02 -0.17 -0.04 7.74 7.61 2manA1 THR 174 H -0.23 -0.05 -0.37 -0.55 8.28 7.07 2manA1 THR 174 HA -0.15 0.19 0.28 -0.75 4.39 3.96 2manA1 THR 174 HB -0.41 -0.13 0.03 -0.04 4.32 3.77 2manA1 THR 174 HG23 -0.10 0.05 -0.11 -0.04 1.22 1.02 2manA1 MET 175 H -0.49 0.01 -0.07 -0.55 8.47 7.38 2manA1 MET 175 HA -1.22 0.10 0.25 -0.75 4.52 2.90 2manA1 MET 175 HB2 -1.10 -0.04 0.04 -0.04 2.15 1.01 2manA1 MET 175 HB3 -0.23 -0.02 0.03 -0.04 2.03 1.77 2manA1 MET 175 HG2 0.13 0.08 -0.31 -0.04 2.63 2.48 2manA1 MET 175 HG3 -0.03 0.01 -0.08 -0.04 2.56 2.42 2manA1 MET 175 HE3 0.12 0.01 -0.27 -0.04 2.10 1.92 2manA1 ARG 176 H -0.07 -0.03 -0.32 -0.55 8.46 7.49 2manA1 ARG 176 HA -0.30 0.09 0.33 -0.75 4.34 3.71 2manA1 ARG 176 HB2 -0.06 -0.06 0.06 -0.04 1.90 1.79 2manA1 ARG 176 HB3 -0.20 0.09 0.05 -0.04 1.80 1.71 2manA1 ARG 176 HG2 -1.18 0.04 -0.16 -0.04 1.67 0.34 2manA1 ARG 176 HG3 -0.78 0.04 0.01 -0.04 1.67 0.90 2manA1 ARG 176 HD2 -0.16 -0.04 -0.01 -0.04 3.22 2.97 2manA1 ARG 176 HD3 -0.26 0.01 -0.04 -0.04 3.22 2.89 2manA1 ASN 177 H -0.17 0.56 -0.18 -0.55 8.53 8.20 2manA1 ASN 177 HA -0.12 0.10 0.54 -0.75 4.76 4.52 2manA1 ASN 177 HB2 -0.08 0.07 0.06 -0.04 2.88 2.89 2manA1 ASN 177 HB3 -0.05 -0.06 0.01 -0.04 2.79 2.66 2manA1 ASN 177 HD21 -0.06 -0.05 0.00 -0.04 7.03 6.89 2manA1 ASN 177 HD22 -0.06 -0.03 -0.04 -0.04 7.74 7.57 2manA1 ASN 178 H -0.07 0.35 -0.29 -0.55 8.53 7.98 2manA1 ASN 178 HA 0.04 0.18 0.92 -0.75 4.76 5.15 2manA1 ASN 178 HB2 0.27 0.08 0.05 -0.04 2.88 3.23 2manA1 ASN 178 HB3 0.21 -0.11 0.15 -0.04 2.79 2.99 2manA1 ASN 178 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.89 2manA1 ASN 178 HD22 -0.00 0.26 0.07 -0.04 7.74 8.03 2manA1 ALA 179 H -0.13 0.45 -0.05 -0.55 8.40 8.13 2manA1 ALA 179 HA 0.04 -0.04 0.33 -0.75 4.34 3.92 2manA1 ALA 179 HB3 -0.78 0.06 0.04 -0.04 1.41 0.69 2manA1 ASP 180 H -0.05 0.16 -0.34 -0.55 8.40 7.62 2manA1 ASP 180 HA 0.09 0.14 0.37 -0.75 4.63 4.47 2manA1 ASP 180 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 2manA1 ASP 180 HB3 -0.03 0.09 0.04 -0.04 2.70 2.75 2manA1 GLN 181 H 0.07 0.18 -0.26 -0.55 8.47 7.91 2manA1 GLN 181 HA 0.07 0.08 0.38 -0.75 4.36 4.13 2manA1 GLN 181 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 2manA1 GLN 181 HB3 0.08 0.14 0.12 -0.04 2.02 2.32 2manA1 GLN 181 HG2 0.03 0.01 -0.24 -0.04 2.40 2.16 2manA1 GLN 181 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 2manA1 GLN 181 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.80 2manA1 GLN 181 HE22 0.01 0.03 -0.14 -0.04 7.69 7.55 2manA1 VAL 182 H 0.17 0.30 -0.21 -0.55 8.24 7.95 2manA1 VAL 182 HA 0.04 0.04 0.55 -0.75 4.13 4.00 2manA1 VAL 182 HB 0.38 0.07 0.09 -0.04 2.12 2.63 2manA1 VAL 182 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.82 2manA1 VAL 182 HG23 -0.22 0.01 0.02 -0.04 0.95 0.72 2manA1 TYR 183 H 0.42 0.63 -0.11 -0.55 8.29 8.68 2manA1 TYR 183 HA 0.16 -0.01 0.33 -0.75 4.56 4.28 2manA1 TYR 183 HB2 0.41 0.03 0.10 -0.04 3.06 3.56 2manA1 TYR 183 HB3 0.16 0.07 0.09 -0.04 2.98 3.26 2manA1 TYR 183 HD2 0.12 -0.03 -0.08 -0.04 7.15 7.12 2manA1 TYR 183 HE2 0.06 0.07 0.08 -0.04 6.85 7.02 2manA1 ALA 184 H 0.19 0.47 -0.22 -0.55 8.40 8.29 2manA1 ALA 184 HA 0.05 0.07 0.38 -0.75 4.34 4.08 2manA1 ALA 184 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 2manA1 SER 185 H 0.02 0.27 -0.64 -0.55 8.46 7.57 2manA1 SER 185 HA -0.02 0.04 0.43 -0.75 4.49 4.18 2manA1 SER 185 HB2 -0.03 -0.10 0.13 -0.04 3.95 3.91 2manA1 SER 185 HB3 -0.01 0.07 0.13 -0.04 3.93 4.08 2manA1 ASP 186 H -0.14 0.50 -0.41 -0.55 8.40 7.80 2manA1 ASP 186 HA -0.09 0.13 0.71 -0.75 4.63 4.63 2manA1 ASP 186 HB2 -0.15 0.01 -0.03 -0.04 2.71 2.50 2manA1 ASP 186 HB3 -0.30 0.10 0.13 -0.04 2.70 2.58 2manA1 PRO 187 HA -0.05 0.13 0.24 -0.51 4.44 4.25 2manA1 PRO 187 HB2 -0.03 0.03 0.03 -0.04 2.28 2.27 2manA1 PRO 187 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2manA1 PRO 187 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 2manA1 PRO 187 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2manA1 PRO 187 HD2 -0.05 0.04 0.25 -0.04 3.68 3.88 2manA1 PRO 187 HD3 -0.04 0.30 0.16 -0.04 3.65 4.03 2manA1 THR 188 H -0.07 0.03 -0.31 -0.55 8.28 7.39 2manA1 THR 188 HA -0.03 0.17 0.60 -0.75 4.39 4.38 2manA1 THR 188 HB -0.02 0.05 0.09 -0.04 4.32 4.40 2manA1 THR 188 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2manA1 GLY 189 H -0.17 0.26 -0.20 -0.55 8.43 7.77 2manA1 GLY 189 HA2 -0.52 0.11 0.33 -0.51 4.01 3.41 2manA1 GLY 189 HA3 -0.04 0.11 0.39 -0.51 4.01 3.95 2manA1 ASN 190 H -0.06 0.02 -0.38 -0.55 8.53 7.56 2manA1 ASN 190 HA 0.08 0.16 0.75 -0.75 4.76 4.99 2manA1 ASN 190 HB2 0.01 0.05 0.06 -0.04 2.88 2.96 2manA1 ASN 190 HB3 0.05 -0.05 0.10 -0.04 2.79 2.85 2manA1 ASN 190 HD21 0.04 0.01 0.01 -0.04 7.03 7.06 2manA1 ASN 190 HD22 0.02 0.04 -0.02 -0.04 7.74 7.75 2manA1 THR 191 H 0.07 0.50 -0.21 -0.55 8.28 8.10 2manA1 THR 191 HA -0.08 0.19 0.88 -0.75 4.39 4.62 2manA1 THR 191 HB -0.11 0.04 -0.03 -0.04 4.32 4.17 2manA1 THR 191 HG23 -0.36 -0.02 -0.28 -0.04 1.22 0.51 2manA1 VAL 192 H -0.12 0.66 0.32 -0.55 8.24 8.55 2manA1 VAL 192 HA -0.01 0.23 0.75 -0.75 4.13 4.34 2manA1 VAL 192 HB 0.00 -0.04 -0.06 -0.04 2.12 1.97 2manA1 VAL 192 HG13 0.06 0.00 -0.36 -0.04 0.97 0.63 2manA1 VAL 192 HG23 0.04 -0.00 -0.33 -0.04 0.95 0.62 2manA1 PHE 193 H 0.21 0.72 0.19 -0.55 8.34 8.91 2manA1 PHE 193 HA 0.21 0.09 0.74 -0.75 4.62 4.91 2manA1 PHE 193 HB2 0.21 0.17 0.06 -0.04 3.15 3.55 2manA1 PHE 193 HB3 0.24 -0.11 -0.06 -0.04 3.06 3.08 2manA1 PHE 193 HD2 0.39 0.13 -0.04 -0.04 7.28 7.72 2manA1 PHE 193 HE2 0.29 0.00 -0.08 -0.04 7.38 7.55 2manA1 PHE 193 HZ 0.28 0.01 -0.06 -0.04 7.32 7.51 2manA1 SER 194 H 0.27 0.44 0.27 -0.55 8.46 8.90 2manA1 SER 194 HA 0.11 0.33 1.04 -0.75 4.49 5.21 2manA1 SER 194 HB2 0.14 0.05 -0.32 -0.04 3.95 3.78 2manA1 SER 194 HB3 0.16 -0.05 -0.14 -0.04 3.93 3.86 2manA1 ILE 195 H 0.04 0.65 0.40 -0.55 8.25 8.78 2manA1 ILE 195 HA -0.04 0.15 0.99 -0.75 4.18 4.53 2manA1 ILE 195 HB -0.08 -0.00 -0.01 -0.04 1.89 1.76 2manA1 ILE 195 HG12 -0.81 -0.01 -0.10 -0.04 1.49 0.54 2manA1 ILE 195 HG13 -0.37 0.03 -0.24 -0.04 1.21 0.59 2manA1 ILE 195 HG23 -0.14 0.04 -0.01 -0.04 0.93 0.77 2manA1 ILE 195 HD13 -0.24 0.05 -0.01 -0.04 0.88 0.63 2manA1 HIS 196 H 0.04 0.65 0.26 -0.55 8.41 8.81 2manA1 HIS 196 HA 0.01 0.22 1.00 -0.75 4.63 5.11 2manA1 HIS 196 HB2 0.17 -0.02 0.02 -0.04 3.26 3.39 2manA1 HIS 196 HB3 0.23 -0.01 -0.13 -0.04 3.20 3.25 2manA1 HIS 196 HD2 0.11 0.01 -0.61 -0.04 6.97 6.44 2manA1 HIS 196 HE1 0.13 -0.07 -0.11 -0.04 7.75 7.65 2manA1 MET 197 H -0.13 0.67 0.26 -0.55 8.47 8.72 2manA1 MET 197 HA -0.04 0.11 1.00 -0.75 4.52 4.84 2manA1 MET 197 HB2 -0.19 0.04 0.19 -0.04 2.15 2.15 2manA1 MET 197 HB3 -0.19 0.00 0.03 -0.04 2.03 1.83 2manA1 MET 197 HG2 -1.46 0.02 -0.16 -0.04 2.63 0.99 2manA1 MET 197 HG3 -0.43 0.00 -0.29 -0.04 2.56 1.80 2manA1 MET 197 HE3 -0.47 0.01 -0.04 -0.04 2.10 1.56 2manA1 TYR 198 H 0.32 0.13 0.01 -0.55 8.29 8.19 2manA1 TYR 198 HA 0.06 0.23 0.83 -0.75 4.56 4.92 2manA1 TYR 198 HB2 0.07 -0.00 0.09 -0.04 3.06 3.17 2manA1 TYR 198 HB3 0.01 0.01 0.18 -0.04 2.98 3.14 2manA1 TYR 198 HD2 0.02 0.04 -0.13 -0.04 7.15 7.04 2manA1 TYR 198 HE2 -0.05 0.03 -0.19 -0.04 6.85 6.60 2manA1 GLY 199 H 0.18 0.16 0.10 -0.55 8.43 8.33 2manA1 GLY 199 HA2 0.04 0.23 0.06 -0.51 4.01 3.83 2manA1 GLY 199 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 2manA1 VAL 200 H 0.09 0.02 -0.30 -0.55 8.24 7.50 2manA1 VAL 200 HA -0.16 0.11 0.49 -0.75 4.13 3.81 2manA1 VAL 200 HB -0.09 -0.02 0.01 -0.04 2.12 1.99 2manA1 VAL 200 HG13 -0.53 0.02 -0.09 -0.04 0.97 0.33 2manA1 VAL 200 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 2manA1 TYR 201 H 0.12 0.46 -0.34 -0.55 8.29 7.98 2manA1 TYR 201 HA -0.00 0.13 0.72 -0.75 4.56 4.65 2manA1 TYR 201 HB2 -0.02 0.06 0.00 -0.04 3.06 3.06 2manA1 TYR 201 HB3 -0.03 -0.03 0.08 -0.04 2.98 2.97 2manA1 TYR 201 HD2 -0.01 -0.11 -0.11 -0.04 7.15 6.87 2manA1 TYR 201 HE2 -0.09 0.06 -0.02 -0.04 6.85 6.76 2manA1 SER 202 H -0.03 0.31 -0.47 -0.55 8.46 7.72 2manA1 SER 202 HA 0.03 0.05 0.58 -0.75 4.49 4.40 2manA1 SER 202 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 2manA1 SER 202 HB3 -0.01 0.13 -0.16 -0.04 3.93 3.86 2manA1 GLN 203 H -0.00 0.13 -0.16 -0.55 8.47 7.88 2manA1 GLN 203 HA 0.01 0.23 0.90 -0.75 4.36 4.74 2manA1 GLN 203 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2manA1 GLN 203 HB3 0.01 -0.14 -0.05 -0.04 2.02 1.80 2manA1 GLN 203 HG2 -0.02 0.03 -0.10 -0.04 2.40 2.27 2manA1 GLN 203 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.37 2manA1 GLN 203 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 2manA1 GLN 203 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 2manA1 ALA 204 H 0.02 0.24 0.15 -0.55 8.40 8.27 2manA1 ALA 204 HA 0.04 0.07 0.29 -0.75 4.34 3.99 2manA1 ALA 204 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 2manA1 SER 205 H 0.03 0.09 -0.17 -0.55 8.46 7.86 2manA1 SER 205 HA 0.04 0.10 0.35 -0.75 4.49 4.22 2manA1 SER 205 HB2 0.03 0.07 -0.01 -0.04 3.95 4.00 2manA1 SER 205 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 2manA1 THR 206 H 0.04 0.12 -0.21 -0.55 8.28 7.68 2manA1 THR 206 HA 0.09 0.08 0.59 -0.75 4.39 4.40 2manA1 THR 206 HB 0.02 0.04 0.10 -0.04 4.32 4.44 2manA1 THR 206 HG23 -0.07 0.03 -0.03 -0.04 1.22 1.10 2manA1 ILE 207 H 0.14 0.36 -0.14 -0.55 8.25 8.05 2manA1 ILE 207 HA 0.23 0.02 0.38 -0.75 4.18 4.06 2manA1 ILE 207 HB 0.07 0.07 0.12 -0.04 1.89 2.11 2manA1 ILE 207 HG12 0.10 -0.02 -0.00 -0.04 1.49 1.53 2manA1 ILE 207 HG13 0.22 -0.03 -0.02 -0.04 1.21 1.33 2manA1 ILE 207 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.67 2manA1 ILE 207 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 2manA1 THR 208 H 0.08 0.62 -0.04 -0.55 8.28 8.39 2manA1 THR 208 HA 0.06 0.04 0.28 -0.75 4.39 4.01 2manA1 THR 208 HB 0.05 0.03 0.10 -0.04 4.32 4.46 2manA1 THR 208 HG23 0.04 0.00 -0.14 -0.04 1.22 1.09 2manA1 SER 209 H 0.11 0.46 -0.20 -0.55 8.46 8.27 2manA1 SER 209 HA 0.09 0.03 0.45 -0.75 4.49 4.30 2manA1 SER 209 HB2 0.08 0.01 0.12 -0.04 3.95 4.11 2manA1 SER 209 HB3 0.13 0.08 0.15 -0.04 3.93 4.24 2manA1 TYR 210 H 0.28 0.50 -0.19 -0.55 8.29 8.33 2manA1 TYR 210 HA 0.16 0.00 0.50 -0.75 4.56 4.47 2manA1 TYR 210 HB2 0.23 0.08 0.13 -0.04 3.06 3.46 2manA1 TYR 210 HB3 0.09 0.06 0.13 -0.04 2.98 3.22 2manA1 TYR 210 HD2 0.02 0.04 -0.12 -0.04 7.15 7.05 2manA1 TYR 210 HE2 -0.17 -0.04 -0.05 -0.04 6.85 6.55 2manA1 LEU 211 H 0.18 0.57 -0.05 -0.55 8.37 8.52 2manA1 LEU 211 HA 0.12 0.01 0.24 -0.75 4.35 3.96 2manA1 LEU 211 HB2 0.06 0.04 0.03 -0.04 1.64 1.74 2manA1 LEU 211 HB3 0.05 0.04 -0.04 -0.04 1.64 1.65 2manA1 LEU 211 HG 0.07 0.16 0.04 -0.04 1.64 1.87 2manA1 LEU 211 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2manA1 LEU 211 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.72 2manA1 GLU 212 H 0.10 0.55 -0.16 -0.55 8.60 8.54 2manA1 GLU 212 HA 0.06 0.05 0.45 -0.75 4.29 4.09 2manA1 GLU 212 HB2 0.06 0.10 0.14 -0.04 2.09 2.35 2manA1 GLU 212 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.93 2manA1 GLU 212 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2manA1 GLU 212 HG3 0.05 0.05 0.05 -0.04 2.34 2.44 2manA1 HIS 213 H 0.15 0.46 -0.24 -0.55 8.41 8.24 2manA1 HIS 213 HA -0.06 -0.01 0.43 -0.75 4.63 4.23 2manA1 HIS 213 HB2 -0.08 0.09 0.16 -0.04 3.26 3.39 2manA1 HIS 213 HB3 -0.09 0.10 0.13 -0.04 3.20 3.29 2manA1 HIS 213 HD2 -0.10 -0.03 0.00 -0.04 6.97 6.80 2manA1 HIS 213 HE1 -0.38 0.08 0.01 -0.04 7.75 7.41 2manA1 PHE 214 H 0.42 0.32 -0.20 -0.55 8.34 8.32 2manA1 PHE 214 HA -0.03 -0.02 0.43 -0.75 4.62 4.24 2manA1 PHE 214 HB2 0.01 0.07 0.12 -0.04 3.15 3.31 2manA1 PHE 214 HB3 0.02 0.27 -0.04 -0.04 3.06 3.27 2manA1 PHE 214 HD2 -0.08 0.20 -0.10 -0.04 7.28 7.26 2manA1 PHE 214 HE2 -0.61 -0.07 -0.09 -0.04 7.38 6.57 2manA1 PHE 214 HZ -0.18 -0.17 -0.27 -0.04 7.32 6.66 2manA1 VAL 215 H 0.13 0.46 -0.02 -0.55 8.24 8.26 2manA1 VAL 215 HA 0.05 0.12 0.30 -0.75 4.13 3.85 2manA1 VAL 215 HB 0.04 -0.06 0.16 -0.04 2.12 2.22 2manA1 VAL 215 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 2manA1 VAL 215 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 2manA1 ASN 216 H -0.03 0.74 -0.06 -0.55 8.53 8.64 2manA1 ASN 216 HA -0.04 0.02 0.31 -0.75 4.76 4.30 2manA1 ASN 216 HB2 -0.11 0.10 0.13 -0.04 2.88 2.96 2manA1 ASN 216 HB3 -0.08 -0.09 0.05 -0.04 2.79 2.64 2manA1 ASN 216 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.88 2manA1 ASN 216 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 2manA1 ALA 217 H -0.16 0.39 -0.33 -0.55 8.40 7.75 2manA1 ALA 217 HA -0.13 0.09 0.73 -0.75 4.34 4.27 2manA1 ALA 217 HB3 -0.30 -0.03 0.11 -0.04 1.41 1.15 2manA1 GLY 218 H -0.05 0.48 -0.27 -0.55 8.43 8.05 2manA1 GLY 218 HA2 -0.02 0.10 0.25 -0.51 4.01 3.84 2manA1 GLY 218 HA3 -0.05 -0.03 0.44 -0.51 4.01 3.86 2manA1 LEU 219 H -0.05 0.34 -0.16 -0.55 8.37 7.96 2manA1 LEU 219 HA -0.09 0.11 0.72 -0.75 4.35 4.34 2manA1 LEU 219 HB2 -0.08 -0.03 0.12 -0.04 1.64 1.61 2manA1 LEU 219 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.65 2manA1 LEU 219 HG -0.17 0.12 -0.18 -0.04 1.64 1.36 2manA1 LEU 219 HD13 -0.48 -0.03 -0.05 -0.04 0.93 0.32 2manA1 LEU 219 HD23 -0.11 -0.02 -0.15 -0.04 0.89 0.56 2manA1 PRO 220 HA 0.11 0.32 0.49 -0.51 4.44 4.85 2manA1 PRO 220 HB2 0.12 -0.15 0.04 -0.04 2.28 2.25 2manA1 PRO 220 HB3 0.08 0.04 -0.15 -0.04 2.02 1.95 2manA1 PRO 220 HG2 0.18 0.29 0.20 -0.04 2.03 2.66 2manA1 PRO 220 HG3 0.05 -0.03 0.05 -0.04 2.03 2.05 2manA1 PRO 220 HD2 0.20 -0.02 0.22 -0.04 3.68 4.03 2manA1 PRO 220 HD3 -0.23 0.28 0.35 -0.04 3.65 4.01 2manA1 LEU 221 H 0.09 0.32 0.24 -0.55 8.37 8.47 2manA1 LEU 221 HA 0.12 0.25 0.99 -0.75 4.35 4.96 2manA1 LEU 221 HB2 -0.01 0.04 -0.31 -0.04 1.64 1.32 2manA1 LEU 221 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 2manA1 LEU 221 HG -0.10 0.02 -0.32 -0.04 1.64 1.20 2manA1 LEU 221 HD13 -0.50 -0.01 -0.16 -0.04 0.93 0.23 2manA1 LEU 221 HD23 -0.32 -0.02 -0.12 -0.04 0.89 0.39 2manA1 ILE 222 H 0.05 0.55 0.38 -0.55 8.25 8.69 2manA1 ILE 222 HA 0.02 0.29 0.76 -0.75 4.18 4.50 2manA1 ILE 222 HB 0.06 0.03 -0.21 -0.04 1.89 1.73 2manA1 ILE 222 HG12 0.08 0.06 -0.23 -0.04 1.49 1.36 2manA1 ILE 222 HG13 0.10 -0.17 -0.17 -0.04 1.21 0.93 2manA1 ILE 222 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2manA1 ILE 222 HD13 0.11 -0.00 -0.33 -0.04 0.88 0.61 2manA1 ILE 223 H 0.06 0.78 0.12 -0.55 8.25 8.66 2manA1 ILE 223 HA 0.02 0.14 0.87 -0.75 4.18 4.46 2manA1 ILE 223 HB 0.03 0.01 0.26 -0.04 1.89 2.14 2manA1 ILE 223 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.22 2manA1 ILE 223 HG13 -0.04 -0.04 -0.20 -0.04 1.21 0.89 2manA1 ILE 223 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2manA1 ILE 223 HD13 -0.11 0.03 -0.06 -0.04 0.88 0.70 2manA1 GLY 224 H 0.20 0.27 0.01 -0.55 8.43 8.36 2manA1 GLY 224 HA2 0.18 0.04 0.14 -0.51 4.01 3.87 2manA1 GLY 224 HA3 0.28 -0.07 0.08 -0.51 4.01 3.80 2manA1 GLU 225 H 0.11 0.31 0.00 -0.55 8.60 8.47 2manA1 GLU 225 HA 0.14 0.34 0.47 -0.75 4.29 4.49 2manA1 GLU 225 HB2 -0.50 -0.14 -0.09 -0.04 2.09 1.33 2manA1 GLU 225 HB3 0.01 -0.01 -0.10 -0.04 1.99 1.85 2manA1 GLU 225 HG2 0.18 0.14 -0.02 -0.04 2.34 2.59 2manA1 GLU 225 HG3 -0.81 -0.07 -0.39 -0.04 2.34 1.03 2manA1 PHE 226 H 0.03 0.30 0.32 -0.55 8.34 8.43 2manA1 PHE 226 HA -0.58 0.12 0.54 -0.75 4.62 3.95 2manA1 PHE 226 HB2 -0.18 0.07 0.23 -0.04 3.15 3.24 2manA1 PHE 226 HB3 -0.15 0.02 0.06 -0.04 3.06 2.95 2manA1 PHE 226 HD2 0.02 0.10 -0.19 -0.04 7.28 7.17 2manA1 PHE 226 HE2 0.02 -0.02 -0.22 -0.04 7.38 7.13 2manA1 PHE 226 HZ -0.50 0.09 -0.11 -0.04 7.32 6.76 2manA1 GLY 227 H -0.23 0.31 0.22 -0.55 8.43 8.18 2manA1 GLY 227 HA2 -0.40 0.28 0.96 -0.51 4.01 4.34 2manA1 GLY 227 HA3 -0.15 -0.02 0.39 -0.51 4.01 3.72 2manA1 HIS 228 H -0.87 0.18 0.19 -0.55 8.41 7.35 2manA1 HIS 228 HA -0.21 0.20 1.09 -0.75 4.63 4.96 2manA1 HIS 228 HB2 -0.19 -0.08 0.09 -0.04 3.26 3.05 2manA1 HIS 228 HB3 -1.02 0.07 -0.10 -0.04 3.20 2.10 2manA1 HIS 228 HD2 -2.68 0.04 0.02 -0.04 6.97 4.31 2manA1 HIS 228 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.60 2manA1 ASP 229 H 0.07 0.01 0.15 -0.55 8.40 8.09 2manA1 ASP 229 HA 0.08 -0.00 0.21 -0.75 4.63 4.16 2manA1 ASP 229 HB2 -0.08 0.20 0.25 -0.04 2.71 3.04 2manA1 ASP 229 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.65 2manA1 ASN 234 HA -0.03 0.00 0.30 -0.75 4.76 4.27 2manA1 ASN 234 HB2 -0.03 -0.01 2.95 -0.04 2.88 5.75 2manA1 ASN 234 HB3 -0.05 -0.05 -2.75 -0.04 2.79 -0.09 2manA1 ASN 234 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.95 2manA1 ASN 234 HD22 -0.05 -0.02 0.19 -0.04 7.74 7.82 2manA1 PRO 235 HA 0.06 0.14 -0.18 -0.51 4.44 3.95 2manA1 PRO 235 HB2 0.05 0.03 -0.26 -0.04 2.28 2.07 2manA1 PRO 235 HB3 0.08 0.11 -0.26 -0.04 2.02 1.91 2manA1 PRO 235 HG2 -0.03 -0.02 -0.46 -0.04 2.03 1.48 2manA1 PRO 235 HG3 -0.02 -0.06 -0.01 -0.04 2.03 1.90 2manA1 PRO 235 HD2 -0.01 0.23 0.02 -0.04 3.68 3.87 2manA1 PRO 235 HD3 0.09 -0.08 -0.20 -0.04 3.65 3.41 2manA1 ASP 236 H 0.05 0.49 0.14 -0.55 8.40 8.54 2manA1 ASP 236 HA 0.03 0.06 0.61 -0.75 4.63 4.58 2manA1 ASP 236 HB2 0.02 0.33 0.11 -0.04 2.71 3.12 2manA1 ASP 236 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 2manA1 GLU 237 H 0.08 0.17 0.19 -0.55 8.60 8.49 2manA1 GLU 237 HA 0.10 0.10 0.38 -0.75 4.29 4.11 2manA1 GLU 237 HB2 0.51 0.10 0.07 -0.04 2.09 2.72 2manA1 GLU 237 HB3 0.19 0.10 0.24 -0.04 1.99 2.47 2manA1 GLU 237 HG2 0.18 0.08 -0.28 -0.04 2.34 2.27 2manA1 GLU 237 HG3 0.38 0.08 -0.05 -0.04 2.34 2.70 2manA1 ASP 238 H 0.06 0.04 -0.12 -0.55 8.40 7.83 2manA1 ASP 238 HA 0.04 0.20 0.46 -0.75 4.63 4.57 2manA1 ASP 238 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 2manA1 ASP 238 HB3 0.03 0.07 -0.02 -0.04 2.70 2.74 2manA1 THR 239 H 0.01 0.09 -0.25 -0.55 8.28 7.59 2manA1 THR 239 HA -0.01 0.10 0.41 -0.75 4.39 4.14 2manA1 THR 239 HB 0.01 0.08 0.08 -0.04 4.32 4.44 2manA1 THR 239 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2manA1 ILE 240 H -0.06 0.46 -0.06 -0.55 8.25 8.04 2manA1 ILE 240 HA -0.15 0.00 0.37 -0.75 4.18 3.65 2manA1 ILE 240 HB -0.32 0.05 0.12 -0.04 1.89 1.71 2manA1 ILE 240 HG12 -0.16 -0.04 0.00 -0.04 1.49 1.24 2manA1 ILE 240 HG13 -0.07 0.05 0.04 -0.04 1.21 1.19 2manA1 ILE 240 HG23 -0.71 0.01 -0.11 -0.04 0.93 0.08 2manA1 ILE 240 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.65 2manA1 MET 241 H -0.17 0.57 -0.18 -0.55 8.47 8.14 2manA1 MET 241 HA -0.30 0.05 0.39 -0.75 4.52 3.91 2manA1 MET 241 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 2manA1 MET 241 HB3 -0.06 0.19 -0.06 -0.04 2.03 2.05 2manA1 MET 241 HG2 -0.73 0.01 -0.05 -0.04 2.63 1.82 2manA1 MET 241 HG3 -0.34 -0.11 0.01 -0.04 2.56 2.09 2manA1 MET 241 HE3 0.00 0.07 -0.19 -0.04 2.10 1.93 2manA1 ALA 242 H -0.03 0.47 -0.09 -0.55 8.40 8.20 2manA1 ALA 242 HA 0.01 0.07 0.55 -0.75 4.34 4.21 2manA1 ALA 242 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2manA1 GLU 243 H -0.03 0.65 -0.13 -0.55 8.60 8.55 2manA1 GLU 243 HA 0.00 0.01 0.47 -0.75 4.29 4.02 2manA1 GLU 243 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 2manA1 GLU 243 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 2manA1 GLU 243 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 2manA1 GLU 243 HG3 0.01 -0.12 -0.07 -0.04 2.34 2.12 2manA1 ALA 244 H -0.04 0.55 -0.11 -0.55 8.40 8.25 2manA1 ALA 244 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 2manA1 ALA 244 HB3 0.12 0.08 0.05 -0.04 1.41 1.61 2manA1 GLU 245 H 0.04 0.46 -0.21 -0.55 8.60 8.35 2manA1 GLU 245 HA 0.01 0.10 0.56 -0.75 4.29 4.20 2manA1 GLU 245 HB2 0.03 0.08 0.22 -0.04 2.09 2.38 2manA1 GLU 245 HB3 0.02 -0.06 -0.09 -0.04 1.99 1.83 2manA1 GLU 245 HG2 0.08 0.13 0.07 -0.04 2.34 2.57 2manA1 GLU 245 HG3 0.04 -0.12 0.04 -0.04 2.34 2.25 2manA1 ARG 246 H 0.01 0.54 -0.04 -0.55 8.46 8.42 2manA1 ARG 246 HA 0.01 0.03 0.47 -0.75 4.34 4.09 2manA1 ARG 246 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 2manA1 ARG 246 HB3 0.01 0.01 0.19 -0.04 1.80 1.96 2manA1 ARG 246 HG2 0.01 0.04 -0.25 -0.04 1.67 1.43 2manA1 ARG 246 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2manA1 ARG 246 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2manA1 ARG 246 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2manA1 LEU 247 H 0.01 0.60 -0.14 -0.55 8.37 8.29 2manA1 LEU 247 HA 0.01 0.11 0.63 -0.75 4.35 4.34 2manA1 LEU 247 HB2 0.01 0.07 -0.01 -0.04 1.64 1.67 2manA1 LEU 247 HB3 0.02 -0.01 0.05 -0.04 1.64 1.65 2manA1 LEU 247 HG 0.02 -0.02 -0.02 -0.04 1.64 1.57 2manA1 LEU 247 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2manA1 LEU 247 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 2manA1 LYS 248 H -0.01 0.21 -0.55 -0.55 8.42 7.52 2manA1 LYS 248 HA -0.04 0.10 0.33 -0.75 4.32 3.96 2manA1 LYS 248 HB2 -0.02 0.08 -0.05 -0.04 1.87 1.84 2manA1 LYS 248 HB3 -0.05 -0.09 0.15 -0.04 1.79 1.76 2manA1 LYS 248 HG2 -0.03 0.09 0.04 -0.04 1.46 1.53 2manA1 LYS 248 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.31 2manA1 LYS 248 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 2manA1 LYS 248 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2manA1 LYS 248 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2manA1 LYS 248 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.97 2manA1 LEU 249 H -0.02 0.60 0.17 -0.55 8.37 8.57 2manA1 LEU 249 HA -0.04 0.18 0.96 -0.75 4.35 4.70 2manA1 LEU 249 HB2 -0.00 -0.11 0.03 -0.04 1.64 1.52 2manA1 LEU 249 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 2manA1 LEU 249 HG 0.00 0.03 -0.38 -0.04 1.64 1.25 2manA1 LEU 249 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.76 2manA1 LEU 249 HD23 0.01 0.07 -0.01 -0.04 0.89 0.93 2manA1 GLY 250 H -0.05 0.14 0.27 -0.55 8.43 8.24 2manA1 GLY 250 HA2 -0.19 0.38 0.55 -0.51 4.01 4.23 2manA1 GLY 250 HA3 -0.10 -0.16 0.39 -0.51 4.01 3.64 2manA1 TYR 251 H -0.26 0.64 0.26 -0.55 8.29 8.37 2manA1 TYR 251 HA 0.02 0.11 0.63 -0.75 4.56 4.57 2manA1 TYR 251 HB2 -0.00 -0.07 0.03 -0.04 3.06 2.97 2manA1 TYR 251 HB3 -0.12 0.05 -0.05 -0.04 2.98 2.81 2manA1 TYR 251 HD2 0.06 -0.03 -0.29 -0.04 7.15 6.85 2manA1 TYR 251 HE2 -0.04 0.05 -0.02 -0.04 6.85 6.81 2manA1 ILE 252 H 0.40 0.54 0.04 -0.55 8.25 8.68 2manA1 ILE 252 HA 0.19 0.21 0.69 -0.75 4.18 4.51 2manA1 ILE 252 HB 0.19 0.17 -0.07 -0.04 1.89 2.14 2manA1 ILE 252 HG12 0.09 -0.02 -0.32 -0.04 1.49 1.20 2manA1 ILE 252 HG13 0.12 -0.06 -0.74 -0.04 1.21 0.50 2manA1 ILE 252 HG23 0.13 -0.03 -0.41 -0.04 0.93 0.57 2manA1 ILE 252 HD13 0.13 -0.03 -0.25 -0.04 0.88 0.70 2manA1 GLY 253 H 0.05 0.52 0.26 -0.55 8.43 8.72 2manA1 GLY 253 HA2 -0.36 0.09 0.74 -0.51 4.01 3.97 2manA1 GLY 253 HA3 -0.32 0.06 0.33 -0.51 4.01 3.57 2manA1 TRP 254 H 0.30 0.58 0.36 -0.55 7.97 8.65 2manA1 TRP 254 HA 0.12 0.02 0.97 -0.75 4.62 4.97 2manA1 TRP 254 HB2 0.14 -0.03 0.04 -0.04 3.23 3.33 2manA1 TRP 254 HB3 0.21 0.03 0.12 -0.04 3.23 3.55 2manA1 TRP 254 HD1 0.09 0.02 -0.28 -0.04 7.22 7.01 2manA1 TRP 254 HE1 0.05 -0.04 -0.12 -0.04 10.20 10.05 2manA1 TRP 254 HE3 0.13 0.08 -0.04 -0.04 7.59 7.72 2manA1 TRP 254 HZ2 0.24 -0.02 -0.09 -0.04 7.44 7.53 2manA1 TRP 254 HZ3 0.20 -0.00 -0.11 -0.04 7.13 7.17 2manA1 TRP 254 HH2 0.12 -0.05 -0.10 -0.04 7.19 7.12 2manA1 SER 255 H 0.08 0.68 0.23 -0.55 8.46 8.91 2manA1 SER 255 HA -0.31 0.11 0.43 -0.75 4.49 3.97 2manA1 SER 255 HB2 -0.92 0.09 0.08 -0.04 3.95 3.15 2manA1 SER 255 HB3 -2.83 -0.05 0.06 -0.04 3.93 1.07 2manA1 TRP 256 H -0.02 0.69 0.31 -0.55 7.97 8.39 2manA1 TRP 256 HA -0.22 0.04 0.35 -0.75 4.62 4.04 2manA1 TRP 256 HB2 -0.12 0.11 0.12 -0.04 3.23 3.30 2manA1 TRP 256 HB3 -0.10 -0.08 0.26 -0.04 3.23 3.27 2manA1 TRP 256 HD1 0.11 -0.03 -0.06 -0.04 7.22 7.20 2manA1 TRP 256 HE1 -0.01 0.02 -0.12 -0.04 10.20 10.06 2manA1 TRP 256 HE3 -0.04 -0.01 -0.04 -0.04 7.59 7.46 2manA1 TRP 256 HZ2 -0.06 -0.06 -0.18 -0.04 7.44 7.10 2manA1 TRP 256 HZ3 -0.23 0.08 -0.09 -0.04 7.13 6.84 2manA1 TRP 256 HH2 -0.03 0.17 -0.15 -0.04 7.19 7.14 2manA1 SER 257 H -0.29 0.29 0.09 -0.55 8.46 8.00 2manA1 SER 257 HA -0.55 0.08 0.58 -0.75 4.49 3.85 2manA1 SER 257 HB2 -1.34 0.12 -0.38 -0.04 3.95 2.30 2manA1 SER 257 HB3 -2.52 0.01 -0.05 -0.04 3.93 1.33 2manA1 GLY 258 H -0.42 0.15 0.20 -0.55 8.43 7.81 2manA1 GLY 258 HA2 -0.06 0.05 0.30 -0.51 4.01 3.79 2manA1 GLY 258 HA3 -0.29 0.10 0.21 -0.51 4.01 3.52 2manA1 ASN 259 H -0.07 0.02 -0.18 -0.55 8.53 7.74 2manA1 ASN 259 HA 0.14 0.05 0.41 -0.75 4.76 4.61 2manA1 ASN 259 HB2 -0.01 -0.05 -0.07 -0.04 2.88 2.71 2manA1 ASN 259 HB3 0.03 0.03 -0.47 -0.04 2.79 2.33 2manA1 ASN 259 HD21 -0.05 0.03 -0.34 -0.04 7.03 6.63 2manA1 ASN 259 HD22 -0.03 -0.05 -0.44 -0.04 7.74 7.18 2manA1 GLY 260 H 0.04 0.13 0.03 -0.55 8.43 8.08 2manA1 GLY 260 HA2 0.03 0.19 0.71 -0.51 4.01 4.43 2manA1 GLY 260 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 2manA1 GLY 261 H -0.01 0.20 0.12 -0.55 8.43 8.19 2manA1 GLY 261 HA2 -0.02 0.08 0.33 -0.51 4.01 3.90 2manA1 GLY 261 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 2manA1 GLY 262 H 0.01 0.06 -0.31 -0.55 8.43 7.64 2manA1 GLY 262 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 2manA1 GLY 262 HA3 0.01 0.20 0.62 -0.51 4.01 4.33 2manA1 VAL 263 H -0.05 0.48 -0.37 -0.55 8.24 7.75 2manA1 VAL 263 HA -0.33 0.20 0.71 -0.75 4.13 3.95 2manA1 VAL 263 HB -0.42 -0.04 0.14 -0.04 2.12 1.75 2manA1 VAL 263 HG13 -0.14 0.03 -0.07 -0.04 0.97 0.74 2manA1 VAL 263 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 2manA1 GLU 264 H -0.00 0.19 -0.50 -0.55 8.60 7.74 2manA1 GLU 264 HA -0.02 0.07 0.25 -0.75 4.29 3.84 2manA1 TYR 265 H -0.05 0.13 -0.34 -0.55 8.29 7.49 2manA1 TYR 265 HA 0.10 0.09 0.41 -0.75 4.56 4.40 2manA1 TYR 265 HB2 0.11 0.02 0.11 -0.04 3.06 3.26 2manA1 TYR 265 HB3 0.04 -0.00 0.06 -0.04 2.98 3.04 2manA1 TYR 265 HD2 -0.23 -0.01 -0.08 -0.04 7.15 6.79 2manA1 TYR 265 HE2 -0.20 0.09 0.02 -0.04 6.85 6.72 2manA1 LEU 266 H -0.37 0.45 -0.35 -0.55 8.37 7.55 2manA1 LEU 266 HA -0.09 0.14 0.77 -0.75 4.35 4.41 2manA1 LEU 266 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 2manA1 LEU 266 HB3 0.31 0.06 0.03 -0.04 1.64 2.00 2manA1 LEU 266 HG -0.79 -0.06 -0.03 -0.04 1.64 0.72 2manA1 LEU 266 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 2manA1 LEU 266 HD23 -0.39 0.05 0.07 -0.04 0.89 0.58 2manA1 ASP 267 H 0.02 0.36 -0.21 -0.55 8.40 8.01 2manA1 ASP 267 HA -0.14 0.06 0.43 -0.75 4.63 4.23 2manA1 ASP 267 HB2 -0.13 0.05 0.11 -0.04 2.71 2.71 2manA1 ASP 267 HB3 -0.34 0.20 0.03 -0.04 2.70 2.55 2manA1 MET 268 H -0.32 0.51 0.30 -0.55 8.47 8.41 2manA1 MET 268 HA -0.29 -0.08 0.51 -0.75 4.52 3.91 2manA1 MET 268 HB2 -0.35 0.08 0.12 -0.04 2.15 1.96 2manA1 MET 268 HB3 -0.25 -0.06 -0.00 -0.04 2.03 1.67 2manA1 MET 268 HG2 -1.10 -0.05 -0.24 -0.04 2.63 1.19 2manA1 MET 268 HG3 -0.35 0.23 -0.14 -0.04 2.56 2.25 2manA1 MET 268 HE3 -0.49 0.01 -0.39 -0.04 2.10 1.18 2manA1 VAL 269 H -0.78 0.55 0.31 -0.55 8.24 7.76 2manA1 VAL 269 HA -0.60 0.19 0.86 -0.75 4.13 3.82 2manA1 VAL 269 HB -0.50 0.23 -0.05 -0.04 2.12 1.76 2manA1 VAL 269 HG13 -0.81 -0.02 -0.27 -0.04 0.97 -0.18 2manA1 VAL 269 HG23 -1.35 -0.06 -0.38 -0.04 0.95 -0.88 2manA1 TYR 270 H -0.32 0.68 0.21 -0.55 8.29 8.32 2manA1 TYR 270 HA -0.22 0.02 0.78 -0.75 4.56 4.39 2manA1 TYR 270 HB2 -0.11 0.07 0.15 -0.04 3.06 3.13 2manA1 TYR 270 HB3 -0.09 -0.02 0.05 -0.04 2.98 2.88 2manA1 TYR 270 HD2 -0.08 0.01 -0.05 -0.04 7.15 7.00 2manA1 TYR 270 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 2manA1 ASN 271 H -0.07 0.13 0.22 -0.55 8.53 8.26 2manA1 ASN 271 HA -0.01 -0.00 0.36 -0.75 4.76 4.35 2manA1 ASN 271 HB2 0.03 0.11 -0.20 -0.04 2.88 2.78 2manA1 ASN 271 HB3 0.07 0.04 0.14 -0.04 2.79 3.01 2manA1 ASN 271 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2manA1 ASN 271 HD22 0.02 0.05 -0.11 -0.04 7.74 7.65 2manA1 PHE 272 H -0.59 0.08 -0.34 -0.55 8.34 6.93 2manA1 PHE 272 HA -0.34 -0.00 0.08 -0.75 4.62 3.60 2manA1 PHE 272 HB2 -0.60 0.15 -0.31 -0.04 3.15 2.35 2manA1 PHE 272 HB3 -0.33 -0.02 0.11 -0.04 3.06 2.79 2manA1 PHE 272 HD2 -0.11 -0.00 -0.14 -0.04 7.28 6.99 2manA1 PHE 272 HE2 -0.37 -0.00 -0.09 -0.04 7.38 6.87 2manA1 PHE 272 HZ -0.84 0.09 -0.19 -0.04 7.32 6.34 2manA1 ASP 273 H -0.13 0.53 -0.49 -0.55 8.40 7.76 2manA1 ASP 273 HA 0.06 0.09 0.66 -0.75 4.63 4.69 2manA1 ASP 273 HB2 0.03 0.09 0.04 -0.04 2.71 2.82 2manA1 ASP 273 HB3 -0.02 0.15 0.20 -0.04 2.70 2.99 2manA1 GLY 274 H 0.15 0.26 0.06 -0.55 8.43 8.35 2manA1 GLY 274 HA2 0.28 0.06 0.15 -0.51 4.01 3.99 2manA1 GLY 274 HA3 0.27 0.08 0.23 -0.51 4.01 4.09 2manA1 ASP 275 H 0.06 0.02 -0.45 -0.55 8.40 7.48 2manA1 ASP 275 HA 0.11 0.24 0.81 -0.75 4.63 5.03 2manA1 ASP 275 HB2 0.03 -0.04 -0.07 -0.04 2.71 2.59 2manA1 ASP 275 HB3 0.03 0.02 0.09 -0.04 2.70 2.79 2manA1 ASN 276 H -0.04 0.59 -0.14 -0.55 8.53 8.39 2manA1 ASN 276 HA 0.01 0.25 1.01 -0.75 4.76 5.28 2manA1 ASN 276 HB2 0.02 -0.05 0.02 -0.04 2.88 2.84 2manA1 ASN 276 HB3 0.01 -0.01 0.29 -0.04 2.79 3.05 2manA1 ASN 276 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.02 2manA1 ASN 276 HD22 0.07 -0.00 0.02 -0.04 7.74 7.78 2manA1 LEU 277 H -0.06 0.24 -0.17 -0.55 8.37 7.83 2manA1 LEU 277 HA -0.30 0.12 0.66 -0.75 4.35 4.08 2manA1 LEU 277 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 2manA1 LEU 277 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.53 2manA1 LEU 277 HG -0.15 -0.01 -0.11 -0.04 1.64 1.33 2manA1 LEU 277 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 2manA1 LEU 277 HD23 -0.39 -0.01 -0.09 -0.04 0.89 0.35 2manA1 SER 278 H -0.40 0.51 0.22 -0.55 8.46 8.24 2manA1 SER 278 HA -0.09 0.16 0.69 -0.75 4.49 4.50 2manA1 SER 278 HB2 -0.15 -0.00 0.15 -0.04 3.95 3.91 2manA1 SER 278 HB3 -0.90 0.00 -0.06 -0.04 3.93 2.93 2manA1 PRO 279 HA 0.02 0.11 0.39 -0.51 4.44 4.45 2manA1 PRO 279 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 2manA1 PRO 279 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2manA1 PRO 279 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 2manA1 PRO 279 HG3 0.05 0.08 0.08 -0.04 2.03 2.21 2manA1 PRO 279 HD2 0.07 0.11 0.22 -0.04 3.68 4.04 2manA1 PRO 279 HD3 0.13 0.17 0.25 -0.04 3.65 4.16 2manA1 TRP 280 H 0.11 0.19 -0.13 -0.55 7.97 7.59 2manA1 TRP 280 HA -0.22 0.04 0.59 -0.75 4.62 4.27 2manA1 TRP 280 HB2 -0.43 0.01 0.09 -0.04 3.23 2.85 2manA1 TRP 280 HB3 -0.14 0.11 0.04 -0.04 3.23 3.20 2manA1 TRP 280 HD1 -0.02 0.07 -0.64 -0.04 7.22 6.58 2manA1 TRP 280 HE1 -0.02 0.36 0.16 -0.04 10.20 10.66 2manA1 TRP 280 HE3 -0.11 -0.05 0.05 -0.04 7.59 7.44 2manA1 TRP 280 HZ2 -0.34 0.07 0.11 -0.04 7.44 7.25 2manA1 TRP 280 HZ3 -0.01 -0.01 -0.11 -0.04 7.13 6.96 2manA1 TRP 280 HH2 -0.96 0.04 -0.16 -0.04 7.19 6.08 2manA1 GLY 281 H -0.12 0.14 -0.11 -0.55 8.43 7.79 2manA1 GLY 281 HA2 -0.33 -0.01 0.44 -0.51 4.01 3.60 2manA1 GLY 281 HA3 -0.20 0.30 0.44 -0.51 4.01 4.04 2manA1 GLU 282 H -0.02 0.55 -0.14 -0.55 8.60 8.44 2manA1 GLU 282 HA 0.20 0.03 0.39 -0.75 4.29 4.16 2manA1 GLU 282 HB2 0.04 0.04 0.09 -0.04 2.09 2.21 2manA1 GLU 282 HB3 0.08 -0.01 -0.02 -0.04 1.99 2.00 2manA1 GLU 282 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 2manA1 GLU 282 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.21 2manA1 ARG 283 H 0.03 0.40 -0.27 -0.55 8.46 8.06 2manA1 ARG 283 HA 0.06 0.01 0.37 -0.75 4.34 4.02 2manA1 ARG 283 HB2 0.11 -0.01 0.12 -0.04 1.90 2.08 2manA1 ARG 283 HB3 0.21 0.06 0.21 -0.04 1.80 2.24 2manA1 ARG 283 HG2 0.28 -0.12 -0.07 -0.04 1.67 1.72 2manA1 ARG 283 HG3 0.15 0.08 -0.44 -0.04 1.67 1.42 2manA1 ARG 283 HD2 0.08 0.01 0.06 -0.04 3.22 3.33 2manA1 ARG 283 HD3 0.10 -0.04 -0.00 -0.04 3.22 3.23 2manA1 ILE 284 H -0.31 0.63 -0.04 -0.55 8.25 7.99 2manA1 ILE 284 HA -0.18 0.11 0.45 -0.75 4.18 3.80 2manA1 ILE 284 HB -1.28 -0.02 0.06 -0.04 1.89 0.61 2manA1 ILE 284 HG12 -0.39 0.01 -0.03 -0.04 1.49 1.04 2manA1 ILE 284 HG13 -0.20 0.02 0.02 -0.04 1.21 1.01 2manA1 ILE 284 HG23 -1.03 0.02 -0.02 -0.04 0.93 -0.15 2manA1 ILE 284 HD13 -0.67 -0.01 -0.03 -0.04 0.88 0.12 2manA1 PHE 285 H -0.15 0.54 -0.09 -0.55 8.34 8.08 2manA1 PHE 285 HA -0.26 -0.02 0.66 -0.75 4.62 4.24 2manA1 PHE 285 HB2 -0.50 0.12 0.14 -0.04 3.15 2.87 2manA1 PHE 285 HB3 -1.11 0.08 -0.01 -0.04 3.06 1.97 2manA1 PHE 285 HD2 -0.26 0.15 0.03 -0.04 7.28 7.16 2manA1 PHE 285 HE2 -0.01 -0.05 -0.09 -0.04 7.38 7.19 2manA1 PHE 285 HZ 0.03 -0.08 -0.06 -0.04 7.32 7.17 2manA1 TYR 286 H 0.04 0.36 0.03 -0.55 8.29 8.17 2manA1 TYR 286 HA 0.08 0.14 0.87 -0.75 4.56 4.89 2manA1 TYR 286 HB2 0.04 0.06 0.13 -0.04 3.06 3.25 2manA1 TYR 286 HB3 0.04 -0.05 0.11 -0.04 2.98 3.05 2manA1 TYR 286 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 2manA1 TYR 286 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 2manA1 GLY 287 H 0.06 0.31 -0.05 -0.55 8.43 8.21 2manA1 GLY 287 HA2 0.08 0.03 0.50 -0.51 4.01 4.11 2manA1 GLY 287 HA3 0.07 -0.00 0.38 -0.51 4.01 3.94 2manA1 PRO 288 HA 0.05 0.03 0.44 -0.51 4.44 4.45 2manA1 PRO 288 HB2 0.04 -0.01 0.06 -0.04 2.28 2.33 2manA1 PRO 288 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2manA1 PRO 288 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 2manA1 PRO 288 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 2manA1 PRO 288 HD2 0.05 0.06 0.18 -0.04 3.68 3.92 2manA1 PRO 288 HD3 0.05 0.11 0.22 -0.04 3.65 3.99 2manA1 ASN 289 H 0.05 0.13 0.15 -0.55 8.53 8.31 2manA1 ASN 289 HA 0.05 0.04 0.28 -0.75 4.76 4.38 2manA1 ASN 289 HB2 0.04 0.13 -0.19 -0.04 2.88 2.82 2manA1 ASN 289 HB3 0.08 0.11 0.01 -0.04 2.79 2.95 2manA1 ASN 289 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.89 2manA1 ASN 289 HD22 0.02 0.06 -0.30 -0.04 7.74 7.48 2manA1 GLY 290 H 0.06 0.21 -0.37 -0.55 8.43 7.79 2manA1 GLY 290 HA2 0.09 0.09 0.34 -0.51 4.01 4.01 2manA1 GLY 290 HA3 0.02 0.08 0.00 -0.51 4.01 3.61 2manA1 ILE 291 H -0.07 0.59 0.39 -0.55 8.25 8.60 2manA1 ILE 291 HA -0.05 0.02 0.40 -0.75 4.18 3.80 2manA1 ILE 291 HB -0.18 -0.04 0.12 -0.04 1.89 1.75 2manA1 ILE 291 HG12 -0.11 -0.05 -0.05 -0.04 1.49 1.24 2manA1 ILE 291 HG13 -0.05 0.11 0.04 -0.04 1.21 1.27 2manA1 ILE 291 HG23 0.04 0.00 -0.33 -0.04 0.93 0.60 2manA1 ILE 291 HD13 -0.48 -0.01 -0.19 -0.04 0.88 0.16 2manA1 ALA 292 H -0.04 0.56 0.19 -0.55 8.40 8.56 2manA1 ALA 292 HA 0.05 0.10 0.50 -0.75 4.34 4.23 2manA1 ALA 292 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2manA1 SER 293 H 0.04 0.13 -0.34 -0.55 8.46 7.74 2manA1 SER 293 HA 0.05 0.14 0.69 -0.75 4.49 4.61 2manA1 SER 293 HB2 0.05 -0.06 0.08 -0.04 3.95 3.98 2manA1 SER 293 HB3 0.07 -0.03 0.00 -0.04 3.93 3.94 2manA1 THR 294 H 0.00 0.30 -0.17 -0.55 8.28 7.87 2manA1 THR 294 HA -0.00 0.20 1.12 -0.75 4.39 4.95 2manA1 THR 294 HB -0.04 -0.06 0.01 -0.04 4.32 4.19 2manA1 THR 294 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.99 2manA1 ALA 295 H -0.03 0.55 0.15 -0.55 8.40 8.52 2manA1 ALA 295 HA -0.11 0.02 0.62 -0.75 4.34 4.13 2manA1 ALA 295 HB3 -0.04 -0.02 0.14 -0.04 1.41 1.45 2manA1 LYS 296 H -0.05 0.20 0.22 -0.55 8.42 8.23 2manA1 LYS 296 HA 0.03 0.14 0.77 -0.75 4.32 4.51 2manA1 LYS 296 HB2 0.02 -0.07 0.11 -0.04 1.87 1.89 2manA1 LYS 296 HB3 0.06 0.01 0.03 -0.04 1.79 1.85 2manA1 LYS 296 HG2 -0.01 0.13 -0.36 -0.04 1.46 1.18 2manA1 LYS 296 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.34 2manA1 LYS 296 HD2 0.03 -0.09 0.01 -0.04 1.69 1.60 2manA1 LYS 296 HD3 0.02 0.06 0.07 -0.04 1.68 1.80 2manA1 LYS 296 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2manA1 LYS 296 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.84 2manA1 GLU 297 H 0.08 0.12 0.08 -0.55 8.60 8.33 2manA1 GLU 297 HA 0.20 0.06 0.57 -0.75 4.29 4.36 2manA1 GLU 297 HB2 0.07 0.07 0.13 -0.04 2.09 2.33 2manA1 GLU 297 HB3 0.10 -0.08 0.08 -0.04 1.99 2.05 2manA1 GLU 297 HG2 0.25 0.15 -0.09 -0.04 2.34 2.62 2manA1 GLU 297 HG3 0.12 0.16 0.15 -0.04 2.34 2.72 2manA1 ALA 298 H 0.32 0.18 0.20 -0.55 8.40 8.55 2manA1 ALA 298 HA 0.08 0.07 0.47 -0.75 4.34 4.21 2manA1 ALA 298 HB3 -0.27 0.00 0.10 -0.04 1.41 1.20 2manA1 VAL 299 H -0.03 0.14 0.17 -0.55 8.24 7.98 2manA1 VAL 299 HA 0.05 0.19 0.37 -0.75 4.13 3.98 2manA1 VAL 299 HB 0.01 0.00 0.12 -0.04 2.12 2.21 2manA1 VAL 299 HG13 0.05 0.04 0.03 -0.04 0.97 1.05 2manA1 VAL 299 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 2manA1 ILE 300 H -0.25 0.05 -0.23 -0.55 8.25 7.28 2manA1 ILE 300 HA -0.18 0.05 0.29 -0.75 4.18 3.58 2manA1 ILE 300 HB -0.40 -0.10 0.08 -0.04 1.89 1.43 2manA1 ILE 300 HG12 -0.86 0.02 -0.10 -0.04 1.49 0.51 2manA1 ILE 300 HG13 -0.28 0.07 0.03 -0.04 1.21 1.00 2manA1 ILE 300 HG23 -1.01 0.04 -0.17 -0.04 0.93 -0.25 2manA1 ILE 300 HD13 -0.29 -0.02 0.02 -0.04 0.88 0.54 2manA1 PHE 301 H -0.09 0.27 -0.51 -0.55 8.34 7.46 2manA1 PHE 301 HA 0.07 0.13 0.65 -0.75 4.62 4.72 2manA1 PHE 301 HB2 0.03 0.09 -0.03 -0.04 3.15 3.20 2manA1 PHE 301 HB3 0.03 0.02 0.06 -0.04 3.06 3.13 2manA1 PHE 301 HD2 0.05 0.08 0.00 -0.04 7.28 7.38 2manA1 PHE 301 HE2 0.04 -0.05 -0.15 -0.04 7.38 7.18 2manA1 PHE 301 HZ 0.17 0.13 -0.24 -0.04 7.32 7.34 2manA1 GLY 302 H 0.07 0.28 -0.32 -0.55 8.43 7.92 2manA1 GLY 302 HA2 0.07 0.13 0.48 -0.51 4.01 4.19 2manA1 GLY 302 HA3 0.05 0.02 0.16 -0.51 4.01 3.73