============================================================================= 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. PHE 4 1.000 -17.240 18.550 30.876 -99.200 -91.000 TYR 10 0.840 -21.941 9.878 29.085 -99.200 -91.000 TYR 15 0.840 -17.301 24.162 37.924 -99.200 -91.000 TYR 18 0.840 -2.683 17.156 34.044 -99.200 -91.000 TYR 25 0.840 -30.629 10.890 32.481 -99.200 -91.000 PHE 41 1.000 -3.996 14.373 24.530 -99.200 -91.000 HIS 43 0.900 2.801 22.006 28.969 -99.200 -91.000 TYR 46 0.840 0.906 19.915 32.831 -99.200 -91.000 PHE 60 1.000 -5.361 -0.507 40.646 -99.200 -91.000 HIS 62 0.900 -11.579 -2.931 46.228 -99.200 -91.000 TYR 84 0.840 -14.692 15.772 27.177 -99.200 -91.000 HIS 88 0.900 -21.448 3.590 37.944 -99.200 -91.000 TYR 95 0.840 -11.146 20.448 51.810 -99.200 -91.000 HIS 102 0.900 -17.386 17.358 65.433 -99.200 -91.000 HIS 107 0.900 -21.866 7.903 59.554 -99.200 -91.000 TYR 110 0.840 -19.501 1.674 55.606 -99.200 -91.000 PHE 111 1.000 -17.269 8.029 56.196 -99.200 -91.000 TYR 113 0.840 -13.906 -3.148 55.917 -99.200 -91.000 TYR 121 0.840 -7.908 -4.380 43.121 -99.200 -91.000 HIS 123 0.900 -0.315 -0.146 49.824 -99.200 -91.000 HIS 129 0.900 -4.031 7.847 45.796 -99.200 -91.000 PHE 149 1.000 -5.817 5.255 42.187 -99.200 -91.000 HIS 159 0.900 15.789 0.768 42.271 -99.200 -91.000 HIS 161 0.900 19.063 7.173 51.590 -99.200 -91.000 PHE 164 1.000 17.636 17.357 56.256 -99.200 -91.000 TYR 168 0.840 6.685 12.978 48.099 -99.200 -91.000 TRP 173 1.040 -1.257 20.842 55.502 -99.200 -91.000 TRP6 173 1.020 -3.417 21.806 55.443 -99.200 -91.000 TYR 174 0.840 -3.730 15.174 54.238 -99.200 -91.000 TYR 186 0.840 10.417 6.267 43.929 -99.200 -91.000 TRP 193 1.040 2.477 10.236 57.962 -99.200 -91.000 TRP6 193 1.020 3.460 9.937 60.090 -99.200 -91.000 PHE 209 1.000 1.079 14.674 62.301 -99.200 -91.000 HIS 213 0.900 7.571 26.647 56.523 -99.200 -91.000 TYR 214 0.840 10.673 19.258 51.968 -99.200 -91.000 HIS 220 0.900 2.589 21.814 62.038 -99.200 -91.000 TYR 244 0.840 15.986 19.318 61.125 -99.200 -91.000 HIS 250 0.900 12.960 14.342 75.245 -99.200 -91.000 TRP 256 1.040 -1.483 8.351 69.595 -99.200 -91.000 TRP6 256 1.020 -1.103 9.831 67.783 -99.200 -91.000 PHE 260 1.000 -6.831 13.125 67.586 -99.200 -91.000 PHE 277 1.000 11.140 9.332 62.824 -99.200 -91.000 HIS 280 0.900 12.869 0.570 57.735 -99.200 -91.000 HIS 291 0.900 -6.140 -1.953 66.024 -99.200 -91.000 TYR 293 0.840 -11.893 2.125 65.012 -99.200 -91.000 TYR 297 0.840 -17.954 -1.982 59.286 -99.200 -91.000 TYR 298 0.840 -9.483 -9.112 59.068 -99.200 -91.000 PHE 310 1.000 -0.812 -1.331 36.564 -99.200 -91.000 PHE 321 1.000 -6.462 7.402 18.714 -99.200 -91.000 PHE 327 1.000 -13.592 2.528 28.217 -99.200 -91.000 TYR 331 0.840 -13.846 -4.033 17.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmeA1 GLY 16 HA2 -0.05 -0.05 0.19 -0.51 4.01 3.59 1pmeA1 GLY 16 HA3 -0.07 -0.06 0.14 -0.51 4.01 3.50 1pmeA1 GLN 17 H 0.07 0.12 0.03 -0.55 8.47 8.14 1pmeA1 GLN 17 HA 0.05 0.16 0.79 -0.75 4.36 4.61 1pmeA1 GLN 17 HB2 0.07 -0.10 0.14 -0.04 2.15 2.23 1pmeA1 GLN 17 HB3 0.05 0.01 0.01 -0.04 2.02 2.04 1pmeA1 GLN 17 HG2 0.13 0.03 -0.04 -0.04 2.40 2.48 1pmeA1 GLN 17 HG3 0.10 0.02 -0.03 -0.04 2.39 2.44 1pmeA1 GLN 17 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 1pmeA1 GLN 17 HE22 0.07 0.01 -0.02 -0.04 7.69 7.70 1pmeA1 VAL 18 H 0.09 0.08 0.10 -0.55 8.24 7.96 1pmeA1 VAL 18 HA 0.12 0.02 0.34 -0.75 4.13 3.86 1pmeA1 VAL 18 HB 0.10 0.01 0.09 -0.04 2.12 2.28 1pmeA1 VAL 18 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.91 1pmeA1 VAL 18 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1pmeA1 PHE 19 H 0.22 0.13 -0.04 -0.55 8.34 8.09 1pmeA1 PHE 19 HA 0.30 0.14 0.58 -0.75 4.62 4.88 1pmeA1 PHE 19 HB2 0.11 0.18 -0.24 -0.04 3.15 3.15 1pmeA1 PHE 19 HB3 0.07 -0.03 0.11 -0.04 3.06 3.17 1pmeA1 PHE 19 HD2 0.08 -0.01 -0.09 -0.04 7.28 7.22 1pmeA1 PHE 19 HE2 0.06 -0.00 -0.16 -0.04 7.38 7.24 1pmeA1 PHE 19 HZ 0.08 0.18 -0.20 -0.04 7.32 7.35 1pmeA1 ASP 20 H 0.09 0.15 -0.11 -0.55 8.40 7.99 1pmeA1 ASP 20 HA 0.01 0.16 0.85 -0.75 4.63 4.90 1pmeA1 ASP 20 HB2 0.00 -0.01 0.06 -0.04 2.71 2.71 1pmeA1 ASP 20 HB3 0.04 -0.00 0.05 -0.04 2.70 2.75 1pmeA1 VAL 21 H -0.05 0.37 0.13 -0.55 8.24 8.14 1pmeA1 VAL 21 HA -0.51 0.13 0.61 -0.75 4.13 3.61 1pmeA1 VAL 21 HB 0.00 -0.06 0.07 -0.04 2.12 2.10 1pmeA1 VAL 21 HG13 -0.43 -0.01 -0.23 -0.04 0.97 0.26 1pmeA1 VAL 21 HG23 0.15 0.12 -0.02 -0.04 0.95 1.15 1pmeA1 GLY 22 H -0.04 -0.03 -0.37 -0.55 8.43 7.44 1pmeA1 GLY 22 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1pmeA1 GLY 22 HA3 0.01 0.11 0.48 -0.51 4.01 4.09 1pmeA1 PRO 23 HA 0.00 0.11 0.40 -0.51 4.44 4.45 1pmeA1 PRO 23 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.25 1pmeA1 PRO 23 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1pmeA1 PRO 23 HG2 -0.04 0.01 0.08 -0.04 2.03 2.03 1pmeA1 PRO 23 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1pmeA1 PRO 23 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 1pmeA1 PRO 23 HD3 -0.00 0.12 0.13 -0.04 3.65 3.87 1pmeA1 ARG 24 H -0.10 0.09 -0.19 -0.55 8.46 7.70 1pmeA1 ARG 24 HA -0.19 0.04 0.35 -0.75 4.34 3.78 1pmeA1 ARG 24 HB2 -0.23 -0.01 0.05 -0.04 1.90 1.68 1pmeA1 ARG 24 HB3 -0.48 0.10 0.02 -0.04 1.80 1.40 1pmeA1 ARG 24 HG2 -1.05 -0.03 -0.18 -0.04 1.67 0.37 1pmeA1 ARG 24 HG3 -0.36 -0.08 0.01 -0.04 1.67 1.20 1pmeA1 ARG 24 HD2 -0.22 0.03 -0.03 -0.04 3.22 2.96 1pmeA1 ARG 24 HD3 -0.56 0.08 -0.07 -0.04 3.22 2.62 1pmeA1 TYR 25 H -0.03 0.28 -0.40 -0.55 8.29 7.59 1pmeA1 TYR 25 HA -0.00 0.37 0.98 -0.75 4.56 5.16 1pmeA1 TYR 25 HB2 -0.01 0.05 0.00 -0.04 3.06 3.06 1pmeA1 TYR 25 HB3 0.03 -0.02 -0.13 -0.04 2.98 2.81 1pmeA1 TYR 25 HD2 -0.04 0.21 -0.17 -0.04 7.15 7.11 1pmeA1 TYR 25 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.62 1pmeA1 THR 26 H 0.17 0.44 0.25 -0.55 8.28 8.59 1pmeA1 THR 26 HA 0.10 0.20 0.86 -0.75 4.39 4.80 1pmeA1 THR 26 HB 0.08 -0.16 0.16 -0.04 4.32 4.36 1pmeA1 THR 26 HG23 0.06 0.04 -0.18 -0.04 1.22 1.09 1pmeA1 ASN 27 H 0.07 0.13 0.13 -0.55 8.53 8.31 1pmeA1 ASN 27 HA 0.03 0.04 0.33 -0.75 4.76 4.41 1pmeA1 ASN 27 HB2 0.10 0.06 -0.07 -0.04 2.88 2.93 1pmeA1 ASN 27 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 1pmeA1 ASN 27 HD21 -0.09 0.02 -0.07 -0.04 7.03 6.85 1pmeA1 ASN 27 HD22 -0.05 0.01 -0.13 -0.04 7.74 7.53 1pmeA1 LEU 28 H 0.04 -0.00 -0.07 -0.55 8.37 7.79 1pmeA1 LEU 28 HA 0.00 0.41 0.57 -0.75 4.35 4.58 1pmeA1 LEU 28 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.59 1pmeA1 LEU 28 HB3 -0.14 0.02 -0.09 -0.04 1.64 1.39 1pmeA1 LEU 28 HG 0.07 -0.10 -0.16 -0.04 1.64 1.42 1pmeA1 LEU 28 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1pmeA1 LEU 28 HD23 0.02 0.04 -0.15 -0.04 0.89 0.75 1pmeA1 SER 29 H -0.03 0.50 0.32 -0.55 8.46 8.70 1pmeA1 SER 29 HA 0.01 0.09 0.84 -0.75 4.49 4.67 1pmeA1 SER 29 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 1pmeA1 SER 29 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.97 1pmeA1 TYR 30 H 0.10 0.13 0.13 -0.55 8.29 8.10 1pmeA1 TYR 30 HA -0.13 0.04 0.56 -0.75 4.56 4.27 1pmeA1 TYR 30 HB2 -0.08 0.04 0.11 -0.04 3.06 3.08 1pmeA1 TYR 30 HB3 -0.05 -0.01 0.11 -0.04 2.98 3.00 1pmeA1 TYR 30 HD2 -0.06 -0.01 -0.06 -0.04 7.15 6.98 1pmeA1 TYR 30 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1pmeA1 ILE 31 H -0.74 0.30 0.36 -0.55 8.25 7.61 1pmeA1 ILE 31 HA -0.28 0.21 0.96 -0.75 4.18 4.31 1pmeA1 ILE 31 HB -0.22 0.01 -0.11 -0.04 1.89 1.53 1pmeA1 ILE 31 HG12 -0.10 0.06 -0.04 -0.04 1.49 1.37 1pmeA1 ILE 31 HG13 -0.13 0.03 -0.34 -0.04 1.21 0.73 1pmeA1 ILE 31 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.56 1pmeA1 ILE 31 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.56 1pmeA1 GLY 32 H -0.49 0.28 0.27 -0.55 8.43 7.94 1pmeA1 GLY 32 HA2 -0.33 0.14 0.35 -0.51 4.01 3.66 1pmeA1 GLY 32 HA3 -0.20 0.12 0.25 -0.51 4.01 3.67 1pmeA1 TYR 36 HA -0.12 -0.02 0.19 -0.75 4.56 3.86 1pmeA1 TYR 36 HB2 -0.12 -0.16 -0.02 -0.04 3.06 2.72 1pmeA1 TYR 36 HB3 -0.06 0.10 0.06 -0.04 2.98 3.04 1pmeA1 TYR 36 HD2 -0.26 0.00 0.00 -0.04 7.15 6.85 1pmeA1 TYR 36 HE2 -0.48 0.02 0.03 -0.04 6.85 6.37 1pmeA1 GLY 37 H -0.09 0.23 0.91 -0.55 8.43 8.93 1pmeA1 GLY 37 HA2 0.02 -0.03 0.52 -0.51 4.01 4.01 1pmeA1 GLY 37 HA3 -0.02 0.29 0.44 -0.51 4.01 4.21 1pmeA1 MET 38 H 0.12 0.13 0.17 -0.55 8.47 8.34 1pmeA1 MET 38 HA 0.10 0.22 0.90 -0.75 4.52 4.99 1pmeA1 MET 38 HB2 0.21 0.01 0.02 -0.04 2.15 2.35 1pmeA1 MET 38 HB3 0.43 -0.03 0.10 -0.04 2.03 2.48 1pmeA1 MET 38 HG2 0.14 0.01 -0.29 -0.04 2.63 2.45 1pmeA1 MET 38 HG3 0.38 0.09 0.07 -0.04 2.56 3.05 1pmeA1 MET 38 HE3 0.11 -0.00 -0.00 -0.04 2.10 2.16 1pmeA1 VAL 39 H -0.02 0.09 0.32 -0.55 8.24 8.08 1pmeA1 VAL 39 HA 0.10 0.36 1.11 -0.75 4.13 4.94 1pmeA1 VAL 39 HB -0.11 -0.23 0.18 -0.04 2.12 1.92 1pmeA1 VAL 39 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.77 1pmeA1 VAL 39 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.82 1pmeA1 CYS 40 H 0.07 0.75 0.40 -0.55 8.50 9.18 1pmeA1 CYS 40 HA -0.16 0.11 0.94 -0.75 4.58 4.71 1pmeA1 CYS 40 HB2 -0.49 -0.01 -0.05 -0.04 2.97 2.38 1pmeA1 CYS 40 HB3 -0.27 0.14 -0.07 -0.04 2.97 2.72 1pmeA1 SER 41 H -0.07 0.72 0.37 -0.55 8.46 8.94 1pmeA1 SER 41 HA -0.00 0.21 0.96 -0.75 4.49 4.91 1pmeA1 SER 41 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 1pmeA1 SER 41 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.01 1pmeA1 ALA 42 H 0.05 0.66 0.38 -0.55 8.40 8.95 1pmeA1 ALA 42 HA 0.10 0.30 0.48 -0.75 4.34 4.46 1pmeA1 ALA 42 HB3 0.11 -0.02 -0.23 -0.04 1.41 1.23 1pmeA1 TYR 43 H 0.23 0.70 0.24 -0.55 8.29 8.92 1pmeA1 TYR 43 HA 0.08 0.13 0.98 -0.75 4.56 5.00 1pmeA1 TYR 43 HB2 0.04 0.04 -0.05 -0.04 3.06 3.04 1pmeA1 TYR 43 HB3 0.05 -0.07 0.02 -0.04 2.98 2.93 1pmeA1 TYR 43 HD2 0.03 -0.04 -0.20 -0.04 7.15 6.90 1pmeA1 TYR 43 HE2 0.01 0.05 -0.20 -0.04 6.85 6.68 1pmeA1 ASP 44 H -0.21 0.77 0.25 -0.55 8.40 8.67 1pmeA1 ASP 44 HA -0.17 0.17 0.68 -0.75 4.63 4.56 1pmeA1 ASP 44 HB2 0.14 0.06 0.03 -0.04 2.71 2.90 1pmeA1 ASP 44 HB3 -0.11 -0.08 0.23 -0.04 2.70 2.70 1pmeA1 ASN 45 H -0.30 0.89 0.34 -0.55 8.53 8.91 1pmeA1 ASN 45 HA -0.30 0.06 0.31 -0.75 4.76 4.07 1pmeA1 ASN 45 HB2 -0.13 0.03 0.17 -0.04 2.88 2.90 1pmeA1 ASN 45 HB3 -0.03 -0.04 0.11 -0.04 2.79 2.78 1pmeA1 ASN 45 HD21 0.11 -0.16 -0.06 -0.04 7.03 6.87 1pmeA1 ASN 45 HD22 -0.05 0.24 -0.05 -0.04 7.74 7.84 1pmeA1 VAL 46 H -0.22 -0.03 -0.45 -0.55 8.24 6.99 1pmeA1 VAL 46 HA -0.07 0.23 0.87 -0.75 4.13 4.40 1pmeA1 VAL 46 HB -0.11 -0.08 0.09 -0.04 2.12 1.97 1pmeA1 VAL 46 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1pmeA1 VAL 46 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.75 1pmeA1 ASN 47 H -0.08 0.04 0.03 -0.55 8.53 7.98 1pmeA1 ASN 47 HA -0.01 0.16 0.55 -0.75 4.76 4.71 1pmeA1 ASN 47 HB2 0.02 -0.06 0.06 -0.04 2.88 2.86 1pmeA1 ASN 47 HB3 0.03 0.03 0.09 -0.04 2.79 2.91 1pmeA1 ASN 47 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1pmeA1 ASN 47 HD22 0.02 0.05 0.04 -0.04 7.74 7.80 1pmeA1 LYS 48 H -0.16 0.14 -0.53 -0.55 8.42 7.32 1pmeA1 LYS 48 HA -0.25 0.11 0.21 -0.75 4.32 3.64 1pmeA1 LYS 48 HB2 0.02 0.13 -0.22 -0.04 1.87 1.76 1pmeA1 LYS 48 HB3 0.08 -0.07 0.15 -0.04 1.79 1.92 1pmeA1 LYS 48 HG2 -0.01 0.15 -0.26 -0.04 1.46 1.30 1pmeA1 LYS 48 HG3 0.04 -0.06 -0.07 -0.04 1.46 1.33 1pmeA1 LYS 48 HD2 0.19 -0.07 -0.04 -0.04 1.69 1.73 1pmeA1 LYS 48 HD3 -0.08 0.03 -0.17 -0.04 1.68 1.42 1pmeA1 LYS 48 HE2 0.01 0.09 0.01 -0.04 2.99 3.07 1pmeA1 LYS 48 HE3 0.06 -0.09 -0.01 -0.04 2.99 2.92 1pmeA1 VAL 49 H -0.10 0.03 -0.20 -0.55 8.24 7.42 1pmeA1 VAL 49 HA 0.08 0.22 0.94 -0.75 4.13 4.62 1pmeA1 VAL 49 HB 0.06 0.04 0.04 -0.04 2.12 2.22 1pmeA1 VAL 49 HG13 0.01 0.07 -0.10 -0.04 0.97 0.91 1pmeA1 VAL 49 HG23 0.09 -0.04 -0.17 -0.04 0.95 0.78 1pmeA1 ARG 50 H 0.11 0.17 0.19 -0.55 8.46 8.37 1pmeA1 ARG 50 HA 0.17 0.18 0.92 -0.75 4.34 4.86 1pmeA1 ARG 50 HB2 0.15 -0.02 0.13 -0.04 1.90 2.12 1pmeA1 ARG 50 HB3 0.09 -0.05 0.20 -0.04 1.80 2.00 1pmeA1 ARG 50 HG2 0.06 -0.06 0.00 -0.04 1.67 1.64 1pmeA1 ARG 50 HG3 0.09 0.15 0.07 -0.04 1.67 1.94 1pmeA1 ARG 50 HD2 0.18 0.02 -0.16 -0.04 3.22 3.22 1pmeA1 ARG 50 HD3 0.10 -0.05 -0.03 -0.04 3.22 3.19 1pmeA1 VAL 51 H 0.09 0.63 0.35 -0.55 8.24 8.76 1pmeA1 VAL 51 HA 0.06 0.04 1.04 -0.75 4.13 4.52 1pmeA1 VAL 51 HB -0.04 0.15 0.06 -0.04 2.12 2.25 1pmeA1 VAL 51 HG13 0.11 -0.01 -0.27 -0.04 0.97 0.76 1pmeA1 VAL 51 HG23 -0.00 -0.01 -0.28 -0.04 0.95 0.62 1pmeA1 ALA 52 H -0.02 0.76 0.26 -0.55 8.40 8.85 1pmeA1 ALA 52 HA -0.01 0.26 1.03 -0.75 4.34 4.87 1pmeA1 ALA 52 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 1pmeA1 ILE 53 H 0.03 0.79 0.34 -0.55 8.25 8.87 1pmeA1 ILE 53 HA -0.04 0.39 1.15 -0.75 4.18 4.93 1pmeA1 ILE 53 HB 0.30 -0.04 -0.05 -0.04 1.89 2.06 1pmeA1 ILE 53 HG12 -0.33 0.02 -0.25 -0.04 1.49 0.89 1pmeA1 ILE 53 HG13 -0.11 -0.08 -0.49 -0.04 1.21 0.49 1pmeA1 ILE 53 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 1pmeA1 ILE 53 HD13 -0.28 -0.01 -0.22 -0.04 0.88 0.34 1pmeA1 LYS 54 H 0.00 0.63 0.33 -0.55 8.42 8.83 1pmeA1 LYS 54 HA 0.12 0.28 1.20 -0.75 4.32 5.17 1pmeA1 LYS 54 HB2 -0.02 -0.04 -0.09 -0.04 1.87 1.68 1pmeA1 LYS 54 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 1pmeA1 LYS 54 HG2 -0.06 0.09 -0.51 -0.04 1.46 0.93 1pmeA1 LYS 54 HG3 -0.03 -0.01 -0.26 -0.04 1.46 1.12 1pmeA1 LYS 54 HD2 -0.11 0.04 -0.13 -0.04 1.69 1.45 1pmeA1 LYS 54 HD3 -0.07 -0.05 -0.10 -0.04 1.68 1.42 1pmeA1 LYS 54 HE2 -0.06 -0.02 -0.08 -0.04 2.99 2.78 1pmeA1 LYS 54 HE3 -0.09 0.02 -0.18 -0.04 2.99 2.71 1pmeA1 LYS 55 H 0.09 0.80 0.28 -0.55 8.42 9.05 1pmeA1 LYS 55 HA -0.53 0.18 0.79 -0.75 4.32 4.00 1pmeA1 LYS 55 HB2 -0.57 0.00 0.03 -0.04 1.87 1.30 1pmeA1 LYS 55 HB3 -0.02 -0.25 0.21 -0.04 1.79 1.69 1pmeA1 LYS 55 HG2 -0.32 0.03 -0.26 -0.04 1.46 0.86 1pmeA1 LYS 55 HG3 -1.05 -0.01 -0.07 -0.04 1.46 0.29 1pmeA1 LYS 55 HD2 -0.04 0.05 0.02 -0.04 1.69 1.68 1pmeA1 LYS 55 HD3 0.02 -0.09 -0.00 -0.04 1.68 1.57 1pmeA1 LYS 55 HE2 -0.13 -0.03 -0.08 -0.04 2.99 2.71 1pmeA1 LYS 55 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.76 1pmeA1 ILE 56 H -0.33 0.69 0.36 -0.55 8.25 8.42 1pmeA1 ILE 56 HA -0.07 0.21 0.64 -0.75 4.18 4.20 1pmeA1 ILE 56 HB -0.13 -0.05 0.12 -0.04 1.89 1.79 1pmeA1 ILE 56 HG12 -0.09 0.09 -0.27 -0.04 1.49 1.17 1pmeA1 ILE 56 HG13 -0.12 0.03 -0.40 -0.04 1.21 0.68 1pmeA1 ILE 56 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1pmeA1 ILE 56 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.65 1pmeA1 SER 57 H -0.01 0.65 0.11 -0.55 8.46 8.66 1pmeA1 SER 57 HA -0.16 0.23 0.95 -0.75 4.49 4.75 1pmeA1 SER 57 HB2 -0.00 0.01 0.31 -0.04 3.95 4.22 1pmeA1 SER 57 HB3 -0.02 -0.01 0.14 -0.04 3.93 3.99 1pmeA1 PRO 58 HA -0.19 0.17 0.87 -0.51 4.44 4.78 1pmeA1 PRO 58 HB2 -0.32 -0.05 -0.33 -0.04 2.28 1.54 1pmeA1 PRO 58 HB3 -0.25 0.08 -0.10 -0.04 2.02 1.71 1pmeA1 PRO 58 HG2 -1.13 0.03 -0.12 -0.04 2.03 0.77 1pmeA1 PRO 58 HG3 -0.40 0.07 -0.10 -0.04 2.03 1.56 1pmeA1 PRO 58 HD2 -1.22 0.17 0.10 -0.04 3.68 2.69 1pmeA1 PRO 58 HD3 -0.37 0.13 -0.61 -0.04 3.65 2.76 1pmeA1 PHE 59 H -0.71 0.27 0.01 -0.55 8.34 7.36 1pmeA1 PHE 59 HA -0.07 0.07 0.29 -0.75 4.62 4.15 1pmeA1 PHE 59 HB2 -0.06 0.06 0.06 -0.04 3.15 3.17 1pmeA1 PHE 59 HB3 -0.06 -0.02 0.10 -0.04 3.06 3.05 1pmeA1 PHE 59 HD2 -0.03 0.06 0.01 -0.04 7.28 7.28 1pmeA1 PHE 59 HE2 0.00 -0.03 -0.30 -0.04 7.38 7.01 1pmeA1 PHE 59 HZ 0.02 -0.00 -0.18 -0.04 7.32 7.12 1pmeA1 GLU 60 H -0.14 0.13 -0.42 -0.55 8.60 7.62 1pmeA1 GLU 60 HA -0.18 0.10 0.51 -0.75 4.29 3.97 1pmeA1 GLU 60 HB2 -0.47 0.03 0.02 -0.04 2.09 1.63 1pmeA1 GLU 60 HB3 -0.52 -0.02 0.08 -0.04 1.99 1.49 1pmeA1 GLU 60 HG2 -0.07 -0.04 -0.05 -0.04 2.34 2.13 1pmeA1 GLU 60 HG3 -0.11 0.04 -0.00 -0.04 2.34 2.23 1pmeA1 HIS 61 H -0.23 0.49 -0.05 -0.55 8.41 8.08 1pmeA1 HIS 61 HA -0.21 0.16 1.00 -0.75 4.63 4.84 1pmeA1 HIS 61 HB2 -1.01 -0.01 0.12 -0.04 3.26 2.33 1pmeA1 HIS 61 HB3 -0.60 -0.10 0.08 -0.04 3.20 2.55 1pmeA1 HIS 61 HD2 -0.58 0.05 -0.02 -0.04 6.97 6.38 1pmeA1 HIS 61 HE1 -0.14 0.01 -0.01 -0.04 7.75 7.57 1pmeA1 GLN 62 H -0.04 0.20 0.19 -0.55 8.47 8.29 1pmeA1 GLN 62 HA -0.01 0.09 0.40 -0.75 4.36 4.09 1pmeA1 GLN 62 HB2 -0.02 -0.05 0.20 -0.04 2.15 2.24 1pmeA1 GLN 62 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 1pmeA1 GLN 62 HG2 -0.00 0.03 0.03 -0.04 2.40 2.41 1pmeA1 GLN 62 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1pmeA1 GLN 62 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.85 1pmeA1 GLN 62 HE22 0.00 0.63 0.09 -0.04 7.69 8.37 1pmeA1 THR 63 H -0.05 0.08 -0.04 -0.55 8.28 7.72 1pmeA1 THR 63 HA 0.03 0.16 0.50 -0.75 4.39 4.32 1pmeA1 THR 63 HB 0.13 0.08 -0.02 -0.04 4.32 4.47 1pmeA1 THR 63 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1pmeA1 TYR 64 H 0.05 0.06 -0.22 -0.55 8.29 7.63 1pmeA1 TYR 64 HA -0.47 0.09 0.43 -0.75 4.56 3.86 1pmeA1 TYR 64 HB2 -0.38 0.22 0.21 -0.04 3.06 3.07 1pmeA1 TYR 64 HB3 -1.36 0.02 0.11 -0.04 2.98 1.71 1pmeA1 TYR 64 HD2 -0.22 -0.06 -0.02 -0.04 7.15 6.81 1pmeA1 TYR 64 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.78 1pmeA1 CYS 65 H -0.04 0.43 -0.19 -0.55 8.50 8.16 1pmeA1 CYS 65 HA -0.08 0.01 0.36 -0.75 4.58 4.12 1pmeA1 CYS 65 HB2 0.00 0.08 0.10 -0.04 2.97 3.11 1pmeA1 CYS 65 HB3 0.04 -0.06 -0.14 -0.04 2.97 2.77 1pmeA1 GLN 66 H 0.01 0.41 -0.23 -0.55 8.47 8.11 1pmeA1 GLN 66 HA 0.01 0.02 0.48 -0.75 4.36 4.11 1pmeA1 GLN 66 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1pmeA1 GLN 66 HB3 0.01 0.14 0.18 -0.04 2.02 2.30 1pmeA1 GLN 66 HG2 0.02 0.31 0.22 -0.04 2.40 2.92 1pmeA1 GLN 66 HG3 0.00 0.03 -0.23 -0.04 2.39 2.14 1pmeA1 GLN 66 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1pmeA1 GLN 66 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 1pmeA1 ARG 67 H 0.04 0.42 -0.16 -0.55 8.46 8.20 1pmeA1 ARG 67 HA 0.00 0.18 0.47 -0.75 4.34 4.24 1pmeA1 ARG 67 HB2 0.16 0.07 0.21 -0.04 1.90 2.30 1pmeA1 ARG 67 HB3 0.13 -0.08 0.00 -0.04 1.80 1.81 1pmeA1 ARG 67 HG2 0.08 -0.11 0.00 -0.04 1.67 1.60 1pmeA1 ARG 67 HG3 -0.00 0.28 0.09 -0.04 1.67 2.00 1pmeA1 ARG 67 HD2 -0.01 0.10 0.02 -0.04 3.22 3.29 1pmeA1 ARG 67 HD3 0.03 0.02 0.06 -0.04 3.22 3.30 1pmeA1 THR 68 H 0.06 0.43 -0.19 -0.55 8.28 8.04 1pmeA1 THR 68 HA 0.03 0.01 0.37 -0.75 4.39 4.05 1pmeA1 THR 68 HB -0.02 0.06 0.13 -0.04 4.32 4.45 1pmeA1 THR 68 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.96 1pmeA1 LEU 69 H 0.01 0.60 -0.16 -0.55 8.37 8.27 1pmeA1 LEU 69 HA 0.02 0.01 0.38 -0.75 4.35 4.01 1pmeA1 LEU 69 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 1pmeA1 LEU 69 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 1pmeA1 LEU 69 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 1pmeA1 LEU 69 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1pmeA1 LEU 69 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1pmeA1 ARG 70 H -0.02 0.49 -0.22 -0.55 8.46 8.16 1pmeA1 ARG 70 HA -0.08 -0.03 0.35 -0.75 4.34 3.82 1pmeA1 ARG 70 HB2 -0.05 0.12 0.18 -0.04 1.90 2.11 1pmeA1 ARG 70 HB3 -0.05 0.15 0.24 -0.04 1.80 2.09 1pmeA1 ARG 70 HG2 -0.11 0.01 -0.12 -0.04 1.67 1.40 1pmeA1 ARG 70 HG3 -0.13 -0.14 0.00 -0.04 1.67 1.37 1pmeA1 ARG 70 HD2 -0.06 0.01 0.01 -0.04 3.22 3.15 1pmeA1 ARG 70 HD3 -0.09 0.65 0.06 -0.04 3.22 3.80 1pmeA1 GLU 71 H -0.05 0.57 -0.18 -0.55 8.60 8.40 1pmeA1 GLU 71 HA -0.11 0.04 0.34 -0.75 4.29 3.80 1pmeA1 GLU 71 HB2 -0.03 -0.00 -0.16 -0.04 2.09 1.85 1pmeA1 GLU 71 HB3 -0.04 0.11 0.06 -0.04 1.99 2.08 1pmeA1 GLU 71 HG2 -0.07 0.07 -0.35 -0.04 2.34 1.95 1pmeA1 GLU 71 HG3 -0.04 -0.08 -0.03 -0.04 2.34 2.15 1pmeA1 ILE 72 H -0.04 0.58 -0.15 -0.55 8.25 8.08 1pmeA1 ILE 72 HA -0.06 -0.02 0.38 -0.75 4.18 3.73 1pmeA1 ILE 72 HB 0.00 0.08 0.14 -0.04 1.89 2.06 1pmeA1 ILE 72 HG12 -0.04 -0.08 -0.02 -0.04 1.49 1.31 1pmeA1 ILE 72 HG13 -0.02 0.18 0.08 -0.04 1.21 1.40 1pmeA1 ILE 72 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1pmeA1 ILE 72 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1pmeA1 LYS 73 H -0.04 0.72 -0.15 -0.55 8.42 8.40 1pmeA1 LYS 73 HA 0.04 0.01 0.36 -0.75 4.32 3.98 1pmeA1 LYS 73 HB2 -0.03 0.13 0.12 -0.04 1.87 2.05 1pmeA1 LYS 73 HB3 0.17 -0.06 -0.04 -0.04 1.79 1.82 1pmeA1 LYS 73 HG2 0.03 -0.06 0.01 -0.04 1.46 1.41 1pmeA1 LYS 73 HG3 0.02 0.03 -0.09 -0.04 1.46 1.38 1pmeA1 LYS 73 HD2 0.12 -0.00 -0.01 -0.04 1.69 1.75 1pmeA1 LYS 73 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 1pmeA1 LYS 73 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.90 1pmeA1 LYS 73 HE3 0.11 0.01 -0.04 -0.04 2.99 3.02 1pmeA1 ILE 74 H -0.22 0.52 -0.13 -0.55 8.25 7.87 1pmeA1 ILE 74 HA -0.40 0.02 0.45 -0.75 4.18 3.50 1pmeA1 ILE 74 HB -0.47 0.08 0.17 -0.04 1.89 1.63 1pmeA1 ILE 74 HG12 -1.06 -0.06 -0.03 -0.04 1.49 0.30 1pmeA1 ILE 74 HG13 -0.62 0.06 0.04 -0.04 1.21 0.65 1pmeA1 ILE 74 HG23 -1.28 -0.02 -0.16 -0.04 0.93 -0.58 1pmeA1 ILE 74 HD13 -0.27 -0.01 -0.14 -0.04 0.88 0.41 1pmeA1 LEU 75 H -0.30 0.69 -0.01 -0.55 8.37 8.20 1pmeA1 LEU 75 HA -0.31 0.02 0.36 -0.75 4.35 3.66 1pmeA1 LEU 75 HB2 -0.13 0.07 0.10 -0.04 1.64 1.63 1pmeA1 LEU 75 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.49 1pmeA1 LEU 75 HG -0.32 0.04 0.06 -0.04 1.64 1.38 1pmeA1 LEU 75 HD13 -0.06 -0.05 -0.09 -0.04 0.93 0.69 1pmeA1 LEU 75 HD23 -0.37 0.06 0.01 -0.04 0.89 0.55 1pmeA1 LEU 76 H -0.04 0.42 -0.29 -0.55 8.37 7.91 1pmeA1 LEU 76 HA 0.07 0.03 0.53 -0.75 4.35 4.23 1pmeA1 LEU 76 HB2 0.05 0.18 0.15 -0.04 1.64 1.97 1pmeA1 LEU 76 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.58 1pmeA1 LEU 76 HG 0.24 -0.04 0.04 -0.04 1.64 1.83 1pmeA1 LEU 76 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 1pmeA1 LEU 76 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.92 1pmeA1 ARG 77 H 0.07 0.31 -0.19 -0.55 8.46 8.09 1pmeA1 ARG 77 HA 0.10 0.02 0.61 -0.75 4.34 4.31 1pmeA1 ARG 77 HB2 0.10 0.03 0.12 -0.04 1.90 2.10 1pmeA1 ARG 77 HB3 0.31 0.07 0.15 -0.04 1.80 2.29 1pmeA1 ARG 77 HG2 0.09 -0.00 -0.06 -0.04 1.67 1.65 1pmeA1 ARG 77 HG3 0.05 -0.07 0.07 -0.04 1.67 1.67 1pmeA1 ARG 77 HD2 -0.17 -0.06 0.00 -0.04 3.22 2.95 1pmeA1 ARG 77 HD3 -0.34 0.01 -0.01 -0.04 3.22 2.85 1pmeA1 PHE 78 H 0.25 0.43 -0.05 -0.55 8.34 8.41 1pmeA1 PHE 78 HA 0.33 -0.05 0.42 -0.75 4.62 4.57 1pmeA1 PHE 78 HB2 -0.03 0.12 0.07 -0.04 3.15 3.26 1pmeA1 PHE 78 HB3 0.03 -0.10 -0.17 -0.04 3.06 2.78 1pmeA1 PHE 78 HD2 0.06 -0.04 -0.16 -0.04 7.28 7.11 1pmeA1 PHE 78 HE2 0.25 -0.04 -0.07 -0.04 7.38 7.48 1pmeA1 PHE 78 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 1pmeA1 ARG 79 H 0.12 0.15 0.02 -0.55 8.46 8.19 1pmeA1 ARG 79 HA 0.03 0.16 0.69 -0.75 4.34 4.45 1pmeA1 ARG 79 HB2 0.08 0.14 -0.11 -0.04 1.90 1.97 1pmeA1 ARG 79 HB3 0.08 -0.06 0.16 -0.04 1.80 1.94 1pmeA1 ARG 79 HG2 0.03 -0.04 -0.02 -0.04 1.67 1.60 1pmeA1 ARG 79 HG3 -0.02 -0.05 -0.19 -0.04 1.67 1.37 1pmeA1 ARG 79 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.10 1pmeA1 ARG 79 HD3 0.03 0.06 0.03 -0.04 3.22 3.30 1pmeA1 HIS 80 H -0.06 0.37 0.02 -0.55 8.41 8.20 1pmeA1 HIS 80 HA -0.26 0.10 0.62 -0.75 4.63 4.34 1pmeA1 HIS 80 HB2 -1.30 0.09 -0.34 -0.04 3.26 1.67 1pmeA1 HIS 80 HB3 -0.42 -0.02 -0.11 -0.04 3.20 2.61 1pmeA1 HIS 80 HD2 -0.34 0.08 -0.01 -0.04 6.97 6.66 1pmeA1 HIS 80 HE1 -0.10 -0.01 -0.25 -0.04 7.75 7.35 1pmeA1 GLU 81 H -0.60 0.18 0.13 -0.55 8.60 7.77 1pmeA1 GLU 81 HA -0.09 0.09 0.38 -0.75 4.29 3.93 1pmeA1 GLU 81 HB2 -0.23 0.02 0.07 -0.04 2.09 1.91 1pmeA1 GLU 81 HB3 -0.09 0.02 0.07 -0.04 1.99 1.96 1pmeA1 GLU 81 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 1pmeA1 GLU 81 HG3 -0.29 -0.02 0.12 -0.04 2.34 2.11 1pmeA1 ASN 82 H 0.20 0.02 -0.23 -0.55 8.53 7.98 1pmeA1 ASN 82 HA 0.01 0.43 0.97 -0.75 4.76 5.42 1pmeA1 ASN 82 HB2 0.15 -0.10 0.10 -0.04 2.88 3.00 1pmeA1 ASN 82 HB3 -0.01 0.03 0.23 -0.04 2.79 3.00 1pmeA1 ASN 82 HD21 -0.07 -0.06 0.02 -0.04 7.03 6.88 1pmeA1 ASN 82 HD22 -0.06 0.41 0.14 -0.04 7.74 8.18 1pmeA1 ILE 83 H 0.07 0.56 -0.35 -0.55 8.25 7.98 1pmeA1 ILE 83 HA 0.14 0.06 0.91 -0.75 4.18 4.54 1pmeA1 ILE 83 HB 0.06 -0.01 -0.08 -0.04 1.89 1.83 1pmeA1 ILE 83 HG12 0.22 0.02 -0.07 -0.04 1.49 1.62 1pmeA1 ILE 83 HG13 0.03 -0.16 -0.54 -0.04 1.21 0.49 1pmeA1 ILE 83 HG23 0.20 0.06 -0.14 -0.04 0.93 1.02 1pmeA1 ILE 83 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1pmeA1 ILE 84 H 0.13 0.50 0.13 -0.55 8.25 8.46 1pmeA1 ILE 84 HA 0.03 0.01 0.41 -0.75 4.18 3.88 1pmeA1 ILE 84 HB 0.08 0.05 0.08 -0.04 1.89 2.06 1pmeA1 ILE 84 HG12 0.00 -0.04 -0.08 -0.04 1.49 1.33 1pmeA1 ILE 84 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 1pmeA1 ILE 84 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1pmeA1 ILE 84 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1pmeA1 GLY 85 H 0.00 0.07 0.25 -0.55 8.43 8.20 1pmeA1 GLY 85 HA2 -0.00 0.31 0.87 -0.51 4.01 4.68 1pmeA1 GLY 85 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 1pmeA1 ILE 86 H -0.01 0.32 0.09 -0.55 8.25 8.10 1pmeA1 ILE 86 HA -0.12 0.20 0.95 -0.75 4.18 4.45 1pmeA1 ILE 86 HB -0.04 0.06 0.08 -0.04 1.89 1.95 1pmeA1 ILE 86 HG12 -0.11 -0.02 -0.16 -0.04 1.49 1.17 1pmeA1 ILE 86 HG13 -0.07 0.04 -0.18 -0.04 1.21 0.96 1pmeA1 ILE 86 HG23 -0.36 -0.04 -0.09 -0.04 0.93 0.40 1pmeA1 ILE 86 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 1pmeA1 ASN 87 H -0.17 0.51 0.39 -0.55 8.53 8.72 1pmeA1 ASN 87 HA 0.02 0.13 0.62 -0.75 4.76 4.78 1pmeA1 ASN 87 HB2 -0.13 -0.03 -0.07 -0.04 2.88 2.60 1pmeA1 ASN 87 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.68 1pmeA1 ASN 87 HD21 -1.49 -0.10 0.04 -0.04 7.03 5.44 1pmeA1 ASN 87 HD22 -0.43 -0.03 -0.16 -0.04 7.74 7.08 1pmeA1 ASP 88 H -0.28 0.32 0.14 -0.55 8.40 8.03 1pmeA1 ASP 88 HA -0.43 0.15 0.50 -0.75 4.63 4.09 1pmeA1 ASP 88 HB2 0.07 0.09 -0.32 -0.04 2.71 2.51 1pmeA1 ASP 88 HB3 -0.04 -0.09 -0.12 -0.04 2.70 2.40 1pmeA1 ILE 89 H -0.34 0.30 0.15 -0.55 8.25 7.80 1pmeA1 ILE 89 HA -0.21 0.36 0.97 -0.75 4.18 4.56 1pmeA1 ILE 89 HB -0.18 -0.01 0.10 -0.04 1.89 1.76 1pmeA1 ILE 89 HG12 -0.29 0.02 0.07 -0.04 1.49 1.24 1pmeA1 ILE 89 HG13 -0.96 -0.07 -0.43 -0.04 1.21 -0.30 1pmeA1 ILE 89 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1pmeA1 ILE 89 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.73 1pmeA1 ILE 90 H 0.01 0.60 0.27 -0.55 8.25 8.58 1pmeA1 ILE 90 HA 0.05 0.19 0.97 -0.75 4.18 4.63 1pmeA1 ILE 90 HB 0.00 -0.06 0.11 -0.04 1.89 1.90 1pmeA1 ILE 90 HG12 0.09 0.03 -0.13 -0.04 1.49 1.43 1pmeA1 ILE 90 HG13 -0.00 -0.10 -0.34 -0.04 1.21 0.72 1pmeA1 ILE 90 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1pmeA1 ILE 90 HD13 -0.13 -0.00 -0.10 -0.04 0.88 0.61 1pmeA1 ARG 91 H 0.07 0.34 0.20 -0.55 8.46 8.52 1pmeA1 ARG 91 HA 0.16 0.14 0.46 -0.75 4.34 4.34 1pmeA1 ARG 91 HB2 0.12 -0.01 0.13 -0.04 1.90 2.09 1pmeA1 ARG 91 HB3 0.12 0.09 0.25 -0.04 1.80 2.22 1pmeA1 ARG 91 HG2 0.05 -0.02 -0.29 -0.04 1.67 1.38 1pmeA1 ARG 91 HG3 0.04 -0.03 -0.19 -0.04 1.67 1.45 1pmeA1 ARG 91 HD2 0.08 -0.04 -0.11 -0.04 3.22 3.10 1pmeA1 ARG 91 HD3 -0.08 0.01 -0.16 -0.04 3.22 2.95 1pmeA1 ALA 92 H 0.11 0.11 0.13 -0.55 8.40 8.21 1pmeA1 ALA 92 HA 0.08 0.11 0.52 -0.75 4.34 4.29 1pmeA1 ALA 92 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 1pmeA1 PRO 93 HA 0.10 0.14 0.41 -0.51 4.44 4.58 1pmeA1 PRO 93 HB2 0.07 -0.02 -0.03 -0.04 2.28 2.26 1pmeA1 PRO 93 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 1pmeA1 PRO 93 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 1pmeA1 PRO 93 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 1pmeA1 PRO 93 HD2 0.06 0.03 0.17 -0.04 3.68 3.90 1pmeA1 PRO 93 HD3 0.06 0.13 0.25 -0.04 3.65 4.05 1pmeA1 THR 94 H 0.11 0.08 -0.26 -0.55 8.28 7.66 1pmeA1 THR 94 HA 0.09 0.30 0.91 -0.75 4.39 4.93 1pmeA1 THR 94 HB -0.09 -0.06 0.11 -0.04 4.32 4.24 1pmeA1 THR 94 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 1pmeA1 ILE 95 H -0.57 0.19 0.13 -0.55 8.25 7.45 1pmeA1 ILE 95 HA -0.49 0.17 0.40 -0.75 4.18 3.51 1pmeA1 ILE 95 HB -0.66 -0.02 0.15 -0.04 1.89 1.32 1pmeA1 ILE 95 HG12 -0.37 0.04 -0.05 -0.04 1.49 1.07 1pmeA1 ILE 95 HG13 -0.83 0.04 0.01 -0.04 1.21 0.39 1pmeA1 ILE 95 HG23 -0.25 -0.01 -0.17 -0.04 0.93 0.46 1pmeA1 ILE 95 HD13 -0.34 -0.01 0.01 -0.04 0.88 0.50 1pmeA1 GLU 96 H -0.18 0.01 -0.13 -0.55 8.60 7.76 1pmeA1 GLU 96 HA -0.12 0.13 0.36 -0.75 4.29 3.90 1pmeA1 GLU 96 HB2 -0.07 -0.08 0.04 -0.04 2.09 1.93 1pmeA1 GLU 96 HB3 -0.06 0.06 -0.06 -0.04 1.99 1.89 1pmeA1 GLU 96 HG2 -0.06 0.03 0.00 -0.04 2.34 2.27 1pmeA1 GLU 96 HG3 -0.09 0.05 0.01 -0.04 2.34 2.27 1pmeA1 GLN 97 H -0.06 -0.02 -0.33 -0.55 8.47 7.52 1pmeA1 GLN 97 HA -0.02 0.15 0.53 -0.75 4.36 4.28 1pmeA1 GLN 97 HB2 0.02 -0.07 0.02 -0.04 2.15 2.07 1pmeA1 GLN 97 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1pmeA1 GLN 97 HG2 -0.00 0.06 -0.03 -0.04 2.40 2.39 1pmeA1 GLN 97 HG3 -0.02 -0.09 -0.06 -0.04 2.39 2.19 1pmeA1 GLN 97 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 1pmeA1 GLN 97 HE22 0.02 -0.10 -0.01 -0.04 7.69 7.56 1pmeA1 MET 98 H -0.07 0.24 -0.43 -0.55 8.47 7.66 1pmeA1 MET 98 HA 0.04 -0.11 0.62 -0.75 4.52 4.31 1pmeA1 MET 98 HB2 0.08 0.08 0.06 -0.04 2.15 2.32 1pmeA1 MET 98 HB3 -0.19 0.10 0.18 -0.04 2.03 2.09 1pmeA1 MET 98 HG2 -0.17 -0.00 -0.33 -0.04 2.63 2.09 1pmeA1 MET 98 HG3 0.11 0.02 -0.02 -0.04 2.56 2.63 1pmeA1 MET 98 HE3 -0.31 -0.01 -0.03 -0.04 2.10 1.70 1pmeA1 LYS 99 H 0.08 0.03 0.33 -0.55 8.42 8.31 1pmeA1 LYS 99 HA 0.14 0.17 0.87 -0.75 4.32 4.74 1pmeA1 LYS 99 HB2 0.07 -0.05 0.12 -0.04 1.87 1.96 1pmeA1 LYS 99 HB3 0.07 -0.03 0.04 -0.04 1.79 1.82 1pmeA1 LYS 99 HG2 0.03 0.19 -0.10 -0.04 1.46 1.54 1pmeA1 LYS 99 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 1pmeA1 LYS 99 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.57 1pmeA1 LYS 99 HD3 0.01 0.15 -0.25 -0.04 1.68 1.56 1pmeA1 LYS 99 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1pmeA1 LYS 99 HE3 -0.02 0.06 -0.15 -0.04 2.99 2.85 1pmeA1 ASP 100 H 0.10 -0.00 0.26 -0.55 8.40 8.21 1pmeA1 ASP 100 HA -0.01 0.34 1.06 -0.75 4.63 5.26 1pmeA1 ASP 100 HB2 -0.21 -0.03 -0.04 -0.04 2.71 2.39 1pmeA1 ASP 100 HB3 -0.40 0.05 0.02 -0.04 2.70 2.33 1pmeA1 VAL 101 H -0.22 0.63 0.40 -0.55 8.24 8.49 1pmeA1 VAL 101 HA 0.04 0.23 0.95 -0.75 4.13 4.60 1pmeA1 VAL 101 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 1pmeA1 VAL 101 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 1pmeA1 VAL 101 HG23 0.27 -0.01 -0.22 -0.04 0.95 0.95 1pmeA1 TYR 102 H 0.12 0.63 0.30 -0.55 8.29 8.79 1pmeA1 TYR 102 HA -0.15 0.38 1.13 -0.75 4.56 5.16 1pmeA1 TYR 102 HB2 -0.13 -0.11 0.15 -0.04 3.06 2.93 1pmeA1 TYR 102 HB3 -0.21 0.01 -0.11 -0.04 2.98 2.63 1pmeA1 TYR 102 HD2 -0.39 0.15 -0.22 -0.04 7.15 6.64 1pmeA1 TYR 102 HE2 -0.69 -0.02 -0.17 -0.04 6.85 5.93 1pmeA1 LEU 103 H -0.05 0.58 0.33 -0.55 8.37 8.69 1pmeA1 LEU 103 HA -0.15 0.21 0.98 -0.75 4.35 4.63 1pmeA1 LEU 103 HB2 -0.08 -0.07 0.10 -0.04 1.64 1.55 1pmeA1 LEU 103 HB3 -0.11 0.05 0.03 -0.04 1.64 1.57 1pmeA1 LEU 103 HG -0.08 0.03 -0.07 -0.04 1.64 1.47 1pmeA1 LEU 103 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1pmeA1 LEU 103 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 1pmeA1 VAL 104 H -0.21 0.61 0.39 -0.55 8.24 8.47 1pmeA1 VAL 104 HA -0.16 0.33 1.20 -0.75 4.13 4.74 1pmeA1 VAL 104 HB -0.21 -0.10 0.06 -0.04 2.12 1.83 1pmeA1 VAL 104 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.44 1pmeA1 VAL 104 HG23 -0.40 0.01 -0.33 -0.04 0.95 0.19 1pmeA1 THR 105 H -0.12 0.65 0.38 -0.55 8.28 8.64 1pmeA1 THR 105 HA -0.23 0.04 0.75 -0.75 4.39 4.19 1pmeA1 THR 105 HB -0.10 0.05 -0.15 -0.04 4.32 4.08 1pmeA1 THR 105 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.01 1pmeA1 HIS 106 H -0.27 0.17 0.17 -0.55 8.41 7.93 1pmeA1 HIS 106 HA 0.00 0.02 0.50 -0.75 4.63 4.39 1pmeA1 HIS 106 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 1pmeA1 HIS 106 HB3 0.01 0.07 0.06 -0.04 3.20 3.29 1pmeA1 HIS 106 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 1pmeA1 HIS 106 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 1pmeA1 LEU 107 H 0.11 0.32 0.32 -0.55 8.37 8.57 1pmeA1 LEU 107 HA 0.03 0.04 0.34 -0.75 4.35 4.01 1pmeA1 LEU 107 HB2 0.05 -0.01 -0.27 -0.04 1.64 1.36 1pmeA1 LEU 107 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 1pmeA1 LEU 107 HG 0.02 -0.07 -0.37 -0.04 1.64 1.18 1pmeA1 LEU 107 HD13 0.00 0.02 -0.16 -0.04 0.93 0.76 1pmeA1 LEU 107 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1pmeA1 MET 108 H 0.01 0.27 0.03 -0.55 8.47 8.23 1pmeA1 MET 108 HA 0.01 0.04 0.63 -0.75 4.52 4.45 1pmeA1 MET 108 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 1pmeA1 MET 108 HB3 -0.01 0.05 -0.18 -0.04 2.03 1.85 1pmeA1 MET 108 HG2 0.02 0.14 -0.27 -0.04 2.63 2.48 1pmeA1 MET 108 HG3 0.00 -0.03 -0.16 -0.04 2.56 2.33 1pmeA1 MET 108 HE3 -0.01 -0.04 -0.34 -0.04 2.10 1.68 1pmeA1 GLY 109 H 0.01 0.05 0.07 -0.55 8.43 8.02 1pmeA1 GLY 109 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 1pmeA1 GLY 109 HA3 0.01 -0.04 0.33 -0.51 4.01 3.79 1pmeA1 ALA 110 H -0.01 0.54 -0.13 -0.55 8.40 8.25 1pmeA1 ALA 110 HA -0.01 0.16 0.79 -0.75 4.34 4.53 1pmeA1 ALA 110 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 1pmeA1 ASP 111 H -0.02 0.23 0.25 -0.55 8.40 8.31 1pmeA1 ASP 111 HA -0.08 0.22 0.72 -0.75 4.63 4.73 1pmeA1 ASP 111 HB2 -0.04 0.15 0.13 -0.04 2.71 2.91 1pmeA1 ASP 111 HB3 -0.04 0.15 -0.05 -0.04 2.70 2.72 1pmeA1 LEU 112 H -0.09 0.72 0.32 -0.55 8.37 8.77 1pmeA1 LEU 112 HA -0.09 0.07 0.48 -0.75 4.35 4.06 1pmeA1 LEU 112 HB2 -0.12 0.18 0.27 -0.04 1.64 1.93 1pmeA1 LEU 112 HB3 -0.04 -0.09 -0.03 -0.04 1.64 1.44 1pmeA1 LEU 112 HG -0.32 0.04 -0.03 -0.04 1.64 1.29 1pmeA1 LEU 112 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 1pmeA1 LEU 112 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1pmeA1 TYR 113 H 0.10 0.23 -0.41 -0.55 8.29 7.66 1pmeA1 TYR 113 HA 0.00 0.13 0.39 -0.75 4.56 4.33 1pmeA1 TYR 113 HB2 -0.03 -0.15 -0.12 -0.04 3.06 2.72 1pmeA1 TYR 113 HB3 -0.03 -0.01 -0.02 -0.04 2.98 2.88 1pmeA1 TYR 113 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.01 1pmeA1 TYR 113 HE2 0.08 0.03 -0.05 -0.04 6.85 6.86 1pmeA1 LYS 114 H 0.12 0.07 -0.19 -0.55 8.42 7.86 1pmeA1 LYS 114 HA -0.06 0.09 0.35 -0.75 4.32 3.95 1pmeA1 LYS 114 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1pmeA1 LYS 114 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1pmeA1 LYS 114 HG2 0.11 0.02 0.02 -0.04 1.46 1.57 1pmeA1 LYS 114 HG3 0.09 -0.07 0.04 -0.04 1.46 1.47 1pmeA1 LYS 114 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1pmeA1 LYS 114 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1pmeA1 LYS 114 HE2 -0.01 0.07 0.00 -0.04 2.99 3.01 1pmeA1 LYS 114 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1pmeA1 LEU 115 H -0.01 0.33 -0.23 -0.55 8.37 7.92 1pmeA1 LEU 115 HA -0.01 0.02 0.43 -0.75 4.35 4.04 1pmeA1 LEU 115 HB2 -0.02 0.19 0.15 -0.04 1.64 1.92 1pmeA1 LEU 115 HB3 0.00 0.08 0.03 -0.04 1.64 1.70 1pmeA1 LEU 115 HG 0.04 0.00 -0.07 -0.04 1.64 1.58 1pmeA1 LEU 115 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1pmeA1 LEU 115 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.76 1pmeA1 LEU 116 H -0.04 0.56 -0.14 -0.55 8.37 8.20 1pmeA1 LEU 116 HA -0.03 0.18 0.45 -0.75 4.35 4.19 1pmeA1 LEU 116 HB2 -0.04 0.04 0.09 -0.04 1.64 1.68 1pmeA1 LEU 116 HB3 -0.04 0.01 0.04 -0.04 1.64 1.61 1pmeA1 LEU 116 HG 0.01 -0.00 0.06 -0.04 1.64 1.66 1pmeA1 LEU 116 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.71 1pmeA1 LEU 116 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1pmeA1 LYS 117 H -0.12 0.21 -0.58 -0.55 8.42 7.38 1pmeA1 LYS 117 HA -0.10 0.11 0.56 -0.75 4.32 4.14 1pmeA1 LYS 117 HB2 -0.12 0.18 0.14 -0.04 1.87 2.02 1pmeA1 LYS 117 HB3 -0.09 -0.07 0.02 -0.04 1.79 1.62 1pmeA1 LYS 117 HG2 -0.25 -0.01 0.03 -0.04 1.46 1.18 1pmeA1 LYS 117 HG3 -0.51 0.20 0.01 -0.04 1.46 1.12 1pmeA1 LYS 117 HD2 -0.11 -0.02 0.00 -0.04 1.69 1.52 1pmeA1 LYS 117 HD3 -0.36 -0.07 -0.04 -0.04 1.68 1.17 1pmeA1 LYS 117 HE2 -0.23 -0.04 -0.09 -0.04 2.99 2.59 1pmeA1 LYS 117 HE3 -0.07 0.06 0.03 -0.04 2.99 2.96 1pmeA1 THR 118 H -0.03 0.19 -0.13 -0.55 8.28 7.77 1pmeA1 THR 118 HA 0.01 0.24 1.00 -0.75 4.39 4.88 1pmeA1 THR 118 HB 0.01 -0.06 0.06 -0.04 4.32 4.28 1pmeA1 THR 118 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1pmeA1 GLN 119 H -0.00 0.59 0.22 -0.55 8.47 8.73 1pmeA1 GLN 119 HA 0.04 0.13 1.01 -0.75 4.36 4.78 1pmeA1 GLN 119 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 1pmeA1 GLN 119 HB3 -0.00 -0.00 -0.05 -0.04 2.02 1.92 1pmeA1 GLN 119 HG2 0.00 0.03 0.06 -0.04 2.40 2.45 1pmeA1 GLN 119 HG3 0.00 -0.06 -0.02 -0.04 2.39 2.28 1pmeA1 GLN 119 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1pmeA1 GLN 119 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1pmeA1 HIS 120 H 0.13 0.11 0.15 -0.55 8.41 8.26 1pmeA1 HIS 120 HA 0.00 0.17 0.60 -0.75 4.63 4.65 1pmeA1 HIS 120 HB2 -0.00 -0.03 0.11 -0.04 3.26 3.30 1pmeA1 HIS 120 HB3 -0.00 -0.03 -0.07 -0.04 3.20 3.06 1pmeA1 HIS 120 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 1pmeA1 HIS 120 HE1 0.01 0.05 -0.07 -0.04 7.75 7.69 1pmeA1 LEU 121 H -0.07 0.27 0.13 -0.55 8.37 8.15 1pmeA1 LEU 121 HA -0.05 0.07 0.76 -0.75 4.35 4.38 1pmeA1 LEU 121 HB2 -0.01 0.20 0.13 -0.04 1.64 1.92 1pmeA1 LEU 121 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1pmeA1 LEU 121 HG 0.03 -0.08 -0.09 -0.04 1.64 1.46 1pmeA1 LEU 121 HD13 0.04 0.03 -0.26 -0.04 0.93 0.70 1pmeA1 LEU 121 HD23 0.20 0.00 -0.06 -0.04 0.89 0.99 1pmeA1 SER 122 H 0.04 0.08 0.17 -0.55 8.46 8.20 1pmeA1 SER 122 HA 0.06 0.22 0.58 -0.75 4.49 4.60 1pmeA1 SER 122 HB2 0.06 0.00 0.17 -0.04 3.95 4.14 1pmeA1 SER 122 HB3 0.09 0.15 0.13 -0.04 3.93 4.27 1pmeA1 ASN 123 H 0.05 0.22 0.18 -0.55 8.53 8.43 1pmeA1 ASN 123 HA 0.07 0.14 0.39 -0.75 4.76 4.60 1pmeA1 ASN 123 HB2 0.06 0.11 0.17 -0.04 2.88 3.18 1pmeA1 ASN 123 HB3 0.05 -0.01 0.14 -0.04 2.79 2.93 1pmeA1 ASN 123 HD21 0.18 -0.01 0.00 -0.04 7.03 7.16 1pmeA1 ASN 123 HD22 0.06 0.03 -0.03 -0.04 7.74 7.76 1pmeA1 ASP 124 H 0.01 0.07 -0.21 -0.55 8.40 7.73 1pmeA1 ASP 124 HA -0.03 0.11 0.37 -0.75 4.63 4.33 1pmeA1 ASP 124 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.62 1pmeA1 ASP 124 HB3 -0.13 0.09 -0.01 -0.04 2.70 2.60 1pmeA1 HIS 125 H 0.03 0.09 -0.26 -0.55 8.41 7.72 1pmeA1 HIS 125 HA -0.33 0.11 0.45 -0.75 4.63 4.10 1pmeA1 HIS 125 HB2 -0.20 -0.04 0.15 -0.04 3.26 3.14 1pmeA1 HIS 125 HB3 -0.67 0.07 -0.05 -0.04 3.20 2.51 1pmeA1 HIS 125 HD2 -0.20 0.04 -0.05 -0.04 6.97 6.71 1pmeA1 HIS 125 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.71 1pmeA1 ILE 126 H -0.02 0.52 -0.17 -0.55 8.25 8.02 1pmeA1 ILE 126 HA 0.01 0.04 0.31 -0.75 4.18 3.80 1pmeA1 ILE 126 HB 0.09 0.04 0.09 -0.04 1.89 2.06 1pmeA1 ILE 126 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 1pmeA1 ILE 126 HG13 0.00 0.09 -0.12 -0.04 1.21 1.14 1pmeA1 ILE 126 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 1pmeA1 ILE 126 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 1pmeA1 CYS 127 H 0.03 0.53 -0.24 -0.55 8.50 8.27 1pmeA1 CYS 127 HA 0.02 -0.00 0.36 -0.75 4.58 4.20 1pmeA1 CYS 127 HB2 -0.19 0.02 0.11 -0.04 2.97 2.87 1pmeA1 CYS 127 HB3 -0.01 0.09 0.12 -0.04 2.97 3.13 1pmeA1 TYR 128 H 0.01 0.45 -0.19 -0.55 8.29 8.00 1pmeA1 TYR 128 HA -0.52 0.04 0.45 -0.75 4.56 3.78 1pmeA1 TYR 128 HB2 -0.19 0.05 0.12 -0.04 3.06 3.00 1pmeA1 TYR 128 HB3 -0.27 0.05 0.14 -0.04 2.98 2.85 1pmeA1 TYR 128 HD2 -0.48 -0.02 -0.02 -0.04 7.15 6.60 1pmeA1 TYR 128 HE2 -0.01 0.09 -0.00 -0.04 6.85 6.88 1pmeA1 PHE 129 H -0.03 0.67 -0.10 -0.55 8.34 8.32 1pmeA1 PHE 129 HA -0.19 0.03 0.35 -0.75 4.62 4.06 1pmeA1 PHE 129 HB2 0.01 0.09 0.13 -0.04 3.15 3.33 1pmeA1 PHE 129 HB3 -0.05 -0.06 -0.06 -0.04 3.06 2.85 1pmeA1 PHE 129 HD2 -0.04 -0.04 -0.14 -0.04 7.28 7.02 1pmeA1 PHE 129 HE2 0.09 0.03 -0.14 -0.04 7.38 7.32 1pmeA1 PHE 129 HZ 0.12 0.01 -0.12 -0.04 7.32 7.29 1pmeA1 LEU 130 H 0.13 0.65 -0.11 -0.55 8.37 8.49 1pmeA1 LEU 130 HA 0.02 -0.03 0.32 -0.75 4.35 3.92 1pmeA1 LEU 130 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 1pmeA1 LEU 130 HB3 0.13 0.10 0.08 -0.04 1.64 1.91 1pmeA1 LEU 130 HG 0.05 -0.03 -0.20 -0.04 1.64 1.43 1pmeA1 LEU 130 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1pmeA1 LEU 130 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.90 1pmeA1 TYR 131 H 0.09 0.49 -0.32 -0.55 8.29 8.00 1pmeA1 TYR 131 HA -0.01 -0.01 0.37 -0.75 4.56 4.15 1pmeA1 TYR 131 HB2 -0.07 0.03 0.12 -0.04 3.06 3.10 1pmeA1 TYR 131 HB3 -0.28 0.14 0.17 -0.04 2.98 2.97 1pmeA1 TYR 131 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.02 1pmeA1 TYR 131 HE2 0.13 -0.03 -0.11 -0.04 6.85 6.81 1pmeA1 GLN 132 H -0.12 0.55 -0.14 -0.55 8.47 8.22 1pmeA1 GLN 132 HA -0.28 0.02 0.48 -0.75 4.36 3.82 1pmeA1 GLN 132 HB2 -0.19 0.09 0.14 -0.04 2.15 2.16 1pmeA1 GLN 132 HB3 -0.17 0.01 0.09 -0.04 2.02 1.91 1pmeA1 GLN 132 HG2 -0.23 -0.04 0.06 -0.04 2.40 2.15 1pmeA1 GLN 132 HG3 -0.50 0.30 0.13 -0.04 2.39 2.29 1pmeA1 GLN 132 HE21 -0.42 0.03 -0.11 -0.04 6.97 6.44 1pmeA1 GLN 132 HE22 -0.71 0.08 -0.29 -0.04 7.69 6.73 1pmeA1 ILE 133 H -0.10 0.56 -0.17 -0.55 8.25 7.99 1pmeA1 ILE 133 HA -0.12 0.04 0.43 -0.75 4.18 3.77 1pmeA1 ILE 133 HB -0.07 0.11 0.13 -0.04 1.89 2.02 1pmeA1 ILE 133 HG12 -0.12 -0.07 -0.05 -0.04 1.49 1.21 1pmeA1 ILE 133 HG13 -0.08 0.30 0.02 -0.04 1.21 1.41 1pmeA1 ILE 133 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.62 1pmeA1 ILE 133 HD13 -0.05 -0.04 -0.17 -0.04 0.88 0.58 1pmeA1 LEU 134 H -0.11 0.69 -0.07 -0.55 8.37 8.33 1pmeA1 LEU 134 HA -0.11 -0.06 0.40 -0.75 4.35 3.83 1pmeA1 LEU 134 HB2 -0.08 0.17 0.08 -0.04 1.64 1.76 1pmeA1 LEU 134 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 1pmeA1 LEU 134 HG -0.05 0.05 0.00 -0.04 1.64 1.60 1pmeA1 LEU 134 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 1pmeA1 LEU 134 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 1pmeA1 ARG 135 H -0.28 0.56 -0.21 -0.55 8.46 7.98 1pmeA1 ARG 135 HA -0.13 0.03 0.47 -0.75 4.34 3.95 1pmeA1 ARG 135 HB2 -0.71 0.12 0.12 -0.04 1.90 1.39 1pmeA1 ARG 135 HB3 -0.22 0.03 0.15 -0.04 1.80 1.72 1pmeA1 ARG 135 HG2 0.16 -0.06 -0.04 -0.04 1.67 1.69 1pmeA1 ARG 135 HG3 -0.04 -0.02 0.10 -0.04 1.67 1.67 1pmeA1 ARG 135 HD2 -0.17 0.01 0.01 -0.04 3.22 3.02 1pmeA1 ARG 135 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.09 1pmeA1 GLY 136 H -0.13 0.54 -0.18 -0.55 8.43 8.12 1pmeA1 GLY 136 HA2 -0.43 -0.01 0.41 -0.51 4.01 3.46 1pmeA1 GLY 136 HA3 -0.10 0.17 0.32 -0.51 4.01 3.88 1pmeA1 LEU 137 H -0.14 0.64 -0.06 -0.55 8.37 8.26 1pmeA1 LEU 137 HA -0.16 -0.03 0.33 -0.75 4.35 3.74 1pmeA1 LEU 137 HB2 -0.17 0.12 0.08 -0.04 1.64 1.64 1pmeA1 LEU 137 HB3 -0.19 0.07 0.08 -0.04 1.64 1.55 1pmeA1 LEU 137 HG -0.78 -0.05 -0.05 -0.04 1.64 0.72 1pmeA1 LEU 137 HD13 -0.22 -0.02 0.05 -0.04 0.93 0.69 1pmeA1 LEU 137 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.60 1pmeA1 LYS 138 H -0.13 0.52 -0.43 -0.55 8.42 7.83 1pmeA1 LYS 138 HA -0.05 -0.13 0.39 -0.75 4.32 3.78 1pmeA1 LYS 138 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 1pmeA1 LYS 138 HB3 -0.03 0.27 0.11 -0.04 1.79 2.10 1pmeA1 LYS 138 HG2 0.02 0.03 -0.23 -0.04 1.46 1.24 1pmeA1 LYS 138 HG3 0.03 -0.19 -0.00 -0.04 1.46 1.26 1pmeA1 LYS 138 HD2 0.08 -0.11 -0.03 -0.04 1.69 1.59 1pmeA1 LYS 138 HD3 0.06 0.12 -0.06 -0.04 1.68 1.76 1pmeA1 LYS 138 HE2 0.05 0.03 -0.11 -0.04 2.99 2.92 1pmeA1 LYS 138 HE3 0.06 -0.17 -0.02 -0.04 2.99 2.83 1pmeA1 TYR 139 H -0.12 0.39 -0.24 -0.55 8.29 7.77 1pmeA1 TYR 139 HA -0.16 0.00 0.52 -0.75 4.56 4.17 1pmeA1 TYR 139 HB2 -0.53 0.17 0.08 -0.04 3.06 2.75 1pmeA1 TYR 139 HB3 -0.59 0.10 0.11 -0.04 2.98 2.56 1pmeA1 TYR 139 HD2 -0.41 0.08 -0.40 -0.04 7.15 6.38 1pmeA1 TYR 139 HE2 -0.49 0.04 -0.16 -0.04 6.85 6.21 1pmeA1 ILE 140 H -0.04 0.48 -0.10 -0.55 8.25 8.03 1pmeA1 ILE 140 HA -0.07 0.04 0.29 -0.75 4.18 3.69 1pmeA1 ILE 140 HB 0.04 0.06 0.13 -0.04 1.89 2.07 1pmeA1 ILE 140 HG12 0.57 -0.00 -0.07 -0.04 1.49 1.94 1pmeA1 ILE 140 HG13 0.10 0.25 0.01 -0.04 1.21 1.53 1pmeA1 ILE 140 HG23 0.44 0.02 -0.28 -0.04 0.93 1.07 1pmeA1 ILE 140 HD13 0.24 -0.04 -0.13 -0.04 0.88 0.91 1pmeA1 HIS 141 H 0.03 0.62 -0.10 -0.55 8.41 8.41 1pmeA1 HIS 141 HA 0.05 0.21 0.58 -0.75 4.63 4.71 1pmeA1 HIS 141 HB2 0.01 0.13 0.17 -0.04 3.26 3.52 1pmeA1 HIS 141 HB3 0.02 -0.10 0.06 -0.04 3.20 3.15 1pmeA1 HIS 141 HD2 0.08 0.27 0.04 -0.04 6.97 7.32 1pmeA1 HIS 141 HE1 0.04 0.02 0.08 -0.04 7.75 7.85 1pmeA1 SER 142 H -0.02 0.52 -0.16 -0.55 8.46 8.25 1pmeA1 SER 142 HA 0.00 0.01 0.57 -0.75 4.49 4.32 1pmeA1 SER 142 HB2 -0.08 -0.02 0.18 -0.04 3.95 4.00 1pmeA1 SER 142 HB3 -0.04 0.09 0.21 -0.04 3.93 4.15 1pmeA1 ALA 143 H -0.06 0.36 -0.48 -0.55 8.40 7.67 1pmeA1 ALA 143 HA -0.01 0.11 0.63 -0.75 4.34 4.32 1pmeA1 ALA 143 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1pmeA1 ASN 144 H 0.06 0.40 -0.57 -0.55 8.53 7.87 1pmeA1 ASN 144 HA 0.04 0.02 0.36 -0.75 4.76 4.43 1pmeA1 ASN 144 HB2 0.05 -0.01 -0.15 -0.04 2.88 2.72 1pmeA1 ASN 144 HB3 0.10 0.28 0.11 -0.04 2.79 3.24 1pmeA1 ASN 144 HD21 0.01 0.04 0.10 -0.04 7.03 7.14 1pmeA1 ASN 144 HD22 0.05 0.29 0.07 -0.04 7.74 8.11 1pmeA1 VAL 145 H 0.17 0.36 -0.13 -0.55 8.24 8.08 1pmeA1 VAL 145 HA 0.06 0.21 1.03 -0.75 4.13 4.68 1pmeA1 VAL 145 HB 0.38 0.08 -0.01 -0.04 2.12 2.54 1pmeA1 VAL 145 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 1pmeA1 VAL 145 HG23 0.06 0.05 -0.14 -0.04 0.95 0.87 1pmeA1 LEU 146 H 0.06 0.77 0.26 -0.55 8.37 8.92 1pmeA1 LEU 146 HA 0.23 0.08 0.80 -0.75 4.35 4.70 1pmeA1 LEU 146 HB2 0.07 0.06 -0.03 -0.04 1.64 1.70 1pmeA1 LEU 146 HB3 0.11 -0.12 -0.06 -0.04 1.64 1.54 1pmeA1 LEU 146 HG 0.01 0.09 -0.37 -0.04 1.64 1.34 1pmeA1 LEU 146 HD13 0.07 0.03 -0.32 -0.04 0.93 0.67 1pmeA1 LEU 146 HD23 -0.07 0.01 -0.38 -0.04 0.89 0.40 1pmeA1 HIS 147 H 0.25 0.09 0.07 -0.55 8.41 8.28 1pmeA1 HIS 147 HA -0.08 0.16 0.45 -0.75 4.63 4.41 1pmeA1 HIS 147 HB2 -0.11 0.07 0.03 -0.04 3.26 3.21 1pmeA1 HIS 147 HB3 -0.07 -0.12 0.09 -0.04 3.20 3.05 1pmeA1 HIS 147 HD2 -1.28 0.01 -0.15 -0.04 6.97 5.50 1pmeA1 HIS 147 HE1 -0.25 0.11 -0.15 -0.04 7.75 7.43 1pmeA1 ARG 148 H 0.18 -0.01 -0.05 -0.55 8.46 8.02 1pmeA1 ARG 148 HA 0.16 -0.04 0.23 -0.75 4.34 3.93 1pmeA1 ARG 148 HB2 0.02 0.38 -0.43 -0.04 1.90 1.82 1pmeA1 ARG 148 HB3 0.08 -0.05 0.11 -0.04 1.80 1.89 1pmeA1 ARG 148 HG2 0.20 -0.02 0.06 -0.04 1.67 1.87 1pmeA1 ARG 148 HG3 0.13 -0.22 -0.18 -0.04 1.67 1.36 1pmeA1 ARG 148 HD2 0.12 0.05 -0.02 -0.04 3.22 3.33 1pmeA1 ARG 148 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 1pmeA1 ASP 149 H 0.48 0.05 -0.55 -0.55 8.40 7.83 1pmeA1 ASP 149 HA 0.10 0.16 0.66 -0.75 4.63 4.79 1pmeA1 ASP 149 HB2 -0.01 0.05 -0.31 -0.04 2.71 2.40 1pmeA1 ASP 149 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 1pmeA1 LEU 150 H -0.00 0.04 -0.05 -0.55 8.37 7.81 1pmeA1 LEU 150 HA -0.36 0.11 0.48 -0.75 4.35 3.82 1pmeA1 LEU 150 HB2 -0.10 -0.01 0.07 -0.04 1.64 1.55 1pmeA1 LEU 150 HB3 -0.23 0.06 -0.05 -0.04 1.64 1.37 1pmeA1 LEU 150 HG -0.40 -0.19 0.00 -0.04 1.64 1.01 1pmeA1 LEU 150 HD13 -0.12 0.01 0.03 -0.04 0.93 0.81 1pmeA1 LEU 150 HD23 -0.72 0.04 -0.04 -0.04 0.89 0.13 1pmeA1 LYS 151 H -0.27 0.32 0.23 -0.55 8.42 8.14 1pmeA1 LYS 151 HA -0.72 0.17 0.37 -0.75 4.32 3.39 1pmeA1 LYS 151 HB2 -0.68 -0.02 0.05 -0.04 1.87 1.18 1pmeA1 LYS 151 HB3 -0.81 0.16 -0.09 -0.04 1.79 1.01 1pmeA1 LYS 151 HG2 -0.21 0.24 -0.13 -0.04 1.46 1.32 1pmeA1 LYS 151 HG3 -0.23 -0.27 -0.16 -0.04 1.46 0.75 1pmeA1 LYS 151 HD2 -0.18 -0.05 -0.06 -0.04 1.69 1.36 1pmeA1 LYS 151 HD3 -0.13 0.00 -0.09 -0.04 1.68 1.42 1pmeA1 LYS 151 HE2 -0.09 0.12 -0.02 -0.04 2.99 2.96 1pmeA1 LYS 151 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1pmeA1 PRO 152 HA -0.09 0.11 0.39 -0.51 4.44 4.33 1pmeA1 PRO 152 HB2 0.17 0.00 -0.01 -0.04 2.28 2.39 1pmeA1 PRO 152 HB3 0.05 0.06 -0.28 -0.04 2.02 1.81 1pmeA1 PRO 152 HG2 0.15 0.14 -0.04 -0.04 2.03 2.24 1pmeA1 PRO 152 HG3 0.00 0.09 -0.01 -0.04 2.03 2.07 1pmeA1 PRO 152 HD2 -0.20 0.12 0.12 -0.04 3.68 3.68 1pmeA1 PRO 152 HD3 -0.39 0.18 0.11 -0.04 3.65 3.51 1pmeA1 SER 153 H -0.12 0.18 -0.19 -0.55 8.46 7.79 1pmeA1 SER 153 HA -0.03 -0.04 0.47 -0.75 4.49 4.13 1pmeA1 SER 153 HB2 -0.18 0.06 0.07 -0.04 3.95 3.87 1pmeA1 SER 153 HB3 -0.33 -0.01 0.06 -0.04 3.93 3.61 1pmeA1 ASN 154 H -0.15 0.34 -0.36 -0.55 8.53 7.81 1pmeA1 ASN 154 HA -0.09 0.11 0.59 -0.75 4.76 4.62 1pmeA1 ASN 154 HB2 -0.18 0.01 0.15 -0.04 2.88 2.82 1pmeA1 ASN 154 HB3 -0.13 0.02 0.12 -0.04 2.79 2.76 1pmeA1 ASN 154 HD21 -0.02 -0.06 0.08 -0.04 7.03 7.00 1pmeA1 ASN 154 HD22 -0.07 -0.01 0.12 -0.04 7.74 7.74 1pmeA1 LEU 155 H -0.11 0.28 -0.25 -0.55 8.37 7.74 1pmeA1 LEU 155 HA -0.11 0.25 0.90 -0.75 4.35 4.63 1pmeA1 LEU 155 HB2 -0.15 -0.08 0.22 -0.04 1.64 1.58 1pmeA1 LEU 155 HB3 -0.17 0.05 0.00 -0.04 1.64 1.48 1pmeA1 LEU 155 HG -0.17 0.08 -0.13 -0.04 1.64 1.38 1pmeA1 LEU 155 HD13 -0.14 -0.02 -0.14 -0.04 0.93 0.59 1pmeA1 LEU 155 HD23 -0.17 0.02 -0.12 -0.04 0.89 0.58 1pmeA1 LEU 156 H -0.07 0.64 0.23 -0.55 8.37 8.63 1pmeA1 LEU 156 HA -0.07 0.11 0.93 -0.75 4.35 4.56 1pmeA1 LEU 156 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 1pmeA1 LEU 156 HB3 -0.03 0.11 0.11 -0.04 1.64 1.79 1pmeA1 LEU 156 HG -0.04 0.01 -0.10 -0.04 1.64 1.46 1pmeA1 LEU 156 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 1pmeA1 LEU 156 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1pmeA1 LEU 157 H -0.06 0.57 0.04 -0.55 8.37 8.37 1pmeA1 LEU 157 HA -0.07 0.54 1.03 -0.75 4.35 5.08 1pmeA1 LEU 157 HB2 -0.08 -0.16 -0.21 -0.04 1.64 1.14 1pmeA1 LEU 157 HB3 -0.04 0.16 -0.07 -0.04 1.64 1.64 1pmeA1 LEU 157 HG -0.32 -0.04 -0.21 -0.04 1.64 1.03 1pmeA1 LEU 157 HD13 -0.43 0.05 -0.19 -0.04 0.93 0.32 1pmeA1 LEU 157 HD23 -0.31 -0.07 -0.52 -0.04 0.89 -0.04 1pmeA1 ASN 158 H 0.01 0.46 0.23 -0.55 8.53 8.68 1pmeA1 ASN 158 HA 0.01 0.00 0.94 -0.75 4.76 4.97 1pmeA1 ASN 158 HB2 0.02 -0.12 0.24 -0.04 2.88 2.98 1pmeA1 ASN 158 HB3 0.02 0.11 0.10 -0.04 2.79 2.97 1pmeA1 ASN 158 HD21 0.03 0.03 -0.04 -0.04 7.03 7.00 1pmeA1 ASN 158 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 1pmeA1 THR 159 H 0.03 0.13 0.15 -0.55 8.28 8.04 1pmeA1 THR 159 HA 0.05 0.13 0.37 -0.75 4.39 4.18 1pmeA1 THR 159 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1pmeA1 THR 159 HG23 0.03 -0.00 0.04 -0.04 1.22 1.24 1pmeA1 THR 160 H 0.06 0.04 -0.34 -0.55 8.28 7.49 1pmeA1 THR 160 HA 0.09 0.22 0.77 -0.75 4.39 4.72 1pmeA1 THR 160 HB 0.08 0.03 0.02 -0.04 4.32 4.41 1pmeA1 THR 160 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1pmeA1 ASP 162 HA 0.03 -0.03 0.35 -0.75 4.63 4.22 1pmeA1 ASP 162 HB2 0.03 -0.13 -0.01 -0.04 2.71 2.56 1pmeA1 ASP 162 HB3 0.01 0.11 -0.08 -0.04 2.70 2.71 1pmeA1 LEU 163 H -0.11 0.11 0.13 -0.55 8.37 7.95 1pmeA1 LEU 163 HA -0.12 0.45 1.06 -0.75 4.35 4.99 1pmeA1 LEU 163 HB2 -0.22 -0.04 -0.06 -0.04 1.64 1.28 1pmeA1 LEU 163 HB3 -0.16 -0.06 0.05 -0.04 1.64 1.42 1pmeA1 LEU 163 HG -0.20 0.08 -0.10 -0.04 1.64 1.38 1pmeA1 LEU 163 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.48 1pmeA1 LEU 163 HD23 -0.12 -0.02 -0.37 -0.04 0.89 0.33 1pmeA1 LYS 164 H -0.07 0.56 0.25 -0.55 8.42 8.60 1pmeA1 LYS 164 HA -0.01 0.21 0.64 -0.75 4.32 4.41 1pmeA1 LYS 164 HB2 -0.00 -0.04 -0.10 -0.04 1.87 1.68 1pmeA1 LYS 164 HB3 0.03 -0.06 -0.32 -0.04 1.79 1.40 1pmeA1 LYS 164 HG2 0.02 0.15 -0.17 -0.04 1.46 1.41 1pmeA1 LYS 164 HG3 -0.00 -0.03 -0.51 -0.04 1.46 0.87 1pmeA1 LYS 164 HD2 0.03 -0.05 -0.20 -0.04 1.69 1.43 1pmeA1 LYS 164 HD3 0.04 -0.06 -0.26 -0.04 1.68 1.36 1pmeA1 LYS 164 HE2 0.04 0.12 -0.03 -0.04 2.99 3.08 1pmeA1 LYS 164 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.84 1pmeA1 ILE 165 H 0.05 0.67 0.27 -0.55 8.25 8.69 1pmeA1 ILE 165 HA -0.04 0.18 0.85 -0.75 4.18 4.42 1pmeA1 ILE 165 HB 0.17 -0.02 0.19 -0.04 1.89 2.19 1pmeA1 ILE 165 HG12 -0.12 -0.06 0.01 -0.04 1.49 1.27 1pmeA1 ILE 165 HG13 -0.04 0.14 0.09 -0.04 1.21 1.37 1pmeA1 ILE 165 HG23 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1pmeA1 ILE 165 HD13 -0.07 -0.01 0.00 -0.04 0.88 0.76 1pmeA1 CYS 166 H 0.01 0.55 0.36 -0.55 8.50 8.88 1pmeA1 CYS 166 HA 0.34 0.16 0.76 -0.75 4.58 5.08 1pmeA1 CYS 166 HB2 0.07 -0.11 0.15 -0.04 2.97 3.04 1pmeA1 CYS 166 HB3 0.06 0.04 -0.15 -0.04 2.97 2.88 1pmeA1 ASP 167 H 0.10 0.13 0.11 -0.55 8.40 8.19 1pmeA1 ASP 167 HA -0.03 0.00 0.38 -0.75 4.63 4.23 1pmeA1 ASP 167 HB2 -0.05 0.01 -0.11 -0.04 2.71 2.51 1pmeA1 ASP 167 HB3 -0.03 0.21 0.15 -0.04 2.70 2.99 1pmeA1 PHE 168 H 0.19 0.15 0.01 -0.55 8.34 8.13 1pmeA1 PHE 168 HA -0.49 0.22 0.71 -0.75 4.62 4.32 1pmeA1 PHE 168 HB2 -0.18 0.01 0.08 -0.04 3.15 3.03 1pmeA1 PHE 168 HB3 -0.24 0.05 0.15 -0.04 3.06 2.98 1pmeA1 PHE 168 HD2 -0.10 -0.08 -0.18 -0.04 7.28 6.89 1pmeA1 PHE 168 HE2 0.21 0.06 -0.23 -0.04 7.38 7.38 1pmeA1 PHE 168 HZ 0.25 0.00 -0.14 -0.04 7.32 7.39 1pmeA1 GLY 169 H -0.14 0.10 -0.51 -0.55 8.43 7.34 1pmeA1 GLY 169 HA2 -0.06 0.16 0.39 -0.51 4.01 4.00 1pmeA1 GLY 169 HA3 -0.11 0.01 0.22 -0.51 4.01 3.62 1pmeA1 LEU 170 H -0.17 0.11 -0.19 -0.55 8.37 7.57 1pmeA1 LEU 170 HA -0.09 0.19 0.78 -0.75 4.35 4.48 1pmeA1 LEU 170 HB2 -0.11 0.03 -0.06 -0.04 1.64 1.46 1pmeA1 LEU 170 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.58 1pmeA1 LEU 170 HG -0.11 -0.07 -0.14 -0.04 1.64 1.28 1pmeA1 LEU 170 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.59 1pmeA1 LEU 170 HD23 -0.09 0.03 -0.12 -0.04 0.89 0.67 1pmeA1 ALA 171 H -0.13 0.15 -0.50 -0.55 8.40 7.37 1pmeA1 ALA 171 HA -0.07 0.17 0.48 -0.75 4.34 4.16 1pmeA1 ALA 171 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 1pmeA1 ARG 172 H -0.03 0.35 0.27 -0.55 8.46 8.50 1pmeA1 ARG 172 HA -0.12 0.15 0.72 -0.75 4.34 4.34 1pmeA1 ARG 172 HB2 -0.12 -0.04 -0.08 -0.04 1.90 1.61 1pmeA1 ARG 172 HB3 -0.21 -0.02 0.09 -0.04 1.80 1.63 1pmeA1 ARG 172 HG2 -0.10 0.05 -0.15 -0.04 1.67 1.42 1pmeA1 ARG 172 HG3 -0.06 0.12 -0.56 -0.04 1.67 1.13 1pmeA1 ARG 172 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.06 1pmeA1 ARG 172 HD3 -0.11 -0.01 -0.10 -0.04 3.22 2.97 1pmeA1 VAL 173 H -0.12 0.12 0.15 -0.55 8.24 7.84 1pmeA1 VAL 173 HA -0.02 0.21 0.80 -0.75 4.13 4.37 1pmeA1 VAL 173 HB -0.07 -0.08 0.14 -0.04 2.12 2.07 1pmeA1 VAL 173 HG13 0.01 0.09 0.03 -0.04 0.97 1.05 1pmeA1 VAL 173 HG23 0.00 -0.01 0.06 -0.04 0.95 0.95 1pmeA1 ALA 174 H -0.00 0.71 0.25 -0.55 8.40 8.82 1pmeA1 ALA 174 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 1pmeA1 ALA 174 HB3 -0.01 -0.03 -0.00 -0.04 1.41 1.33 1pmeA1 ASP 175 H 0.05 0.41 0.18 -0.55 8.40 8.49 1pmeA1 ASP 175 HA -0.02 0.13 0.75 -0.75 4.63 4.73 1pmeA1 ASP 175 HB2 -0.16 0.18 -0.18 -0.04 2.71 2.51 1pmeA1 ASP 175 HB3 0.07 -0.03 0.16 -0.04 2.70 2.86 1pmeA1 PRO 176 HA 0.08 0.01 0.37 -0.51 4.44 4.39 1pmeA1 PRO 176 HB2 0.06 0.05 0.05 -0.04 2.28 2.40 1pmeA1 PRO 176 HB3 0.03 -0.01 0.10 -0.04 2.02 2.11 1pmeA1 PRO 176 HG2 0.02 0.08 0.07 -0.04 2.03 2.17 1pmeA1 PRO 176 HG3 0.02 -0.04 0.13 -0.04 2.03 2.10 1pmeA1 PRO 176 HD2 0.04 0.11 0.12 -0.04 3.68 3.91 1pmeA1 PRO 176 HD3 0.02 0.20 -0.22 -0.04 3.65 3.61 1pmeA1 ASP 177 H 0.13 0.17 -0.16 -0.55 8.40 7.99 1pmeA1 ASP 177 HA 0.12 0.09 0.51 -0.75 4.63 4.59 1pmeA1 ASP 177 HB2 0.29 0.03 0.01 -0.04 2.71 3.00 1pmeA1 ASP 177 HB3 0.16 0.03 0.10 -0.04 2.70 2.96 1pmeA1 HIS 178 H 0.31 0.38 -0.51 -0.55 8.41 8.05 1pmeA1 HIS 178 HA 0.08 0.18 0.83 -0.75 4.63 4.96 1pmeA1 HIS 178 HB2 0.22 0.06 0.07 -0.04 3.26 3.58 1pmeA1 HIS 178 HB3 0.16 0.01 0.19 -0.04 3.20 3.52 1pmeA1 HIS 178 HD2 0.08 0.00 0.01 -0.04 6.97 7.01 1pmeA1 HIS 178 HE1 0.04 -0.02 -0.07 -0.04 7.75 7.65 1pmeA1 ASP 179 H 0.13 0.29 -0.12 -0.55 8.40 8.15 1pmeA1 ASP 179 HA -0.11 0.07 0.61 -0.75 4.63 4.44 1pmeA1 ASP 179 HB2 0.07 0.09 0.13 -0.04 2.71 2.96 1pmeA1 ASP 179 HB3 0.04 0.09 0.14 -0.04 2.70 2.92 1pmeA1 HIS 180 H 0.12 0.06 -0.05 -0.55 8.41 8.00 1pmeA1 HIS 180 HA -0.04 0.36 0.73 -0.75 4.63 4.93 1pmeA1 HIS 180 HB2 -0.00 -0.06 0.13 -0.04 3.26 3.30 1pmeA1 HIS 180 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.18 1pmeA1 HIS 180 HD2 0.01 -0.03 0.11 -0.04 6.97 7.01 1pmeA1 HIS 180 HE1 0.01 -0.13 -0.01 -0.04 7.75 7.58 1pmeA1 THR 181 H -0.64 0.47 0.22 -0.55 8.28 7.77 1pmeA1 THR 181 HA 0.00 0.09 0.59 -0.75 4.39 4.32 1pmeA1 THR 181 HB -0.09 0.09 -0.23 -0.04 4.32 4.05 1pmeA1 THR 181 HG23 -0.14 0.06 -0.42 -0.04 1.22 0.67 1pmeA1 GLY 182 H -0.01 0.10 0.07 -0.55 8.43 8.03 1pmeA1 GLY 182 HA2 0.05 0.05 0.58 -0.51 4.01 4.19 1pmeA1 GLY 182 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1pmeA1 PHE 183 H 0.19 -0.02 0.16 -0.55 8.34 8.12 1pmeA1 PHE 183 HA -0.03 0.36 0.56 -0.75 4.62 4.76 1pmeA1 PHE 183 HB2 0.01 -0.13 0.09 -0.04 3.15 3.07 1pmeA1 PHE 183 HB3 -0.01 -0.08 0.10 -0.04 3.06 3.04 1pmeA1 PHE 183 HD2 -0.02 0.03 0.10 -0.04 7.28 7.35 1pmeA1 PHE 183 HE2 -0.12 0.00 0.01 -0.04 7.38 7.23 1pmeA1 PHE 183 HZ -0.86 -0.02 -0.00 -0.04 7.32 6.40 1pmeA1 LEU 184 H -0.18 0.45 0.11 -0.55 8.37 8.20 1pmeA1 LEU 184 HA -0.07 0.05 0.28 -0.75 4.35 3.87 1pmeA1 LEU 184 HB2 -0.40 0.19 0.06 -0.04 1.64 1.45 1pmeA1 LEU 184 HB3 -0.40 -0.07 0.18 -0.04 1.64 1.31 1pmeA1 LEU 184 HG -2.27 -0.04 -0.21 -0.04 1.64 -0.91 1pmeA1 LEU 184 HD13 -0.38 -0.01 -0.04 -0.04 0.93 0.45 1pmeA1 LEU 184 HD23 -0.38 0.01 0.03 -0.04 0.89 0.50 1pmeA1 THR 185 H -0.02 0.22 -0.32 -0.55 8.28 7.62 1pmeA1 THR 185 HA -0.08 -0.03 0.40 -0.75 4.39 3.93 1pmeA1 THR 185 HB -0.00 0.11 -0.01 -0.04 4.32 4.37 1pmeA1 THR 185 HG23 0.00 0.03 -0.15 -0.04 1.22 1.07 1pmeA1 GLU 186 H -0.11 0.05 0.16 -0.55 8.60 8.15 1pmeA1 GLU 186 HA -0.16 -0.01 0.27 -0.75 4.29 3.63 1pmeA1 GLU 186 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1pmeA1 GLU 186 HB3 -0.04 0.03 0.01 -0.04 1.99 1.95 1pmeA1 GLU 186 HG2 -0.16 0.02 0.13 -0.04 2.34 2.29 1pmeA1 GLU 186 HG3 -0.10 -0.02 0.05 -0.04 2.34 2.23 1pmeA1 TYR 187 H 0.23 0.13 0.17 -0.55 8.29 8.27 1pmeA1 TYR 187 HA 0.04 0.19 0.91 -0.75 4.56 4.94 1pmeA1 TYR 187 HB2 0.12 0.17 -0.14 -0.04 3.06 3.17 1pmeA1 TYR 187 HB3 0.11 -0.02 -0.05 -0.04 2.98 2.98 1pmeA1 TYR 187 HD2 0.02 0.14 -0.05 -0.04 7.15 7.21 1pmeA1 TYR 187 HE2 0.03 0.18 -0.06 -0.04 6.85 6.96 1pmeA1 VAL 188 H -0.74 0.15 0.14 -0.55 8.24 7.24 1pmeA1 VAL 188 HA -0.11 0.14 0.65 -0.75 4.13 4.06 1pmeA1 VAL 188 HB -0.17 -0.00 -0.04 -0.04 2.12 1.87 1pmeA1 VAL 188 HG13 -0.11 0.00 -0.04 -0.04 0.97 0.79 1pmeA1 VAL 188 HG23 -0.44 0.01 0.09 -0.04 0.95 0.57 1pmeA1 ALA 189 H -0.62 0.04 0.02 -0.55 8.40 7.29 1pmeA1 ALA 189 HA -0.05 0.07 0.43 -0.75 4.34 4.03 1pmeA1 ALA 189 HB3 0.16 0.00 0.10 -0.04 1.41 1.63 1pmeA1 THR 190 H 0.04 0.12 0.09 -0.55 8.28 7.98 1pmeA1 THR 190 HA -0.02 0.03 0.35 -0.75 4.39 4.00 1pmeA1 THR 190 HB 0.21 0.01 0.04 -0.04 4.32 4.54 1pmeA1 THR 190 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.03 1pmeA1 ARG 191 H -0.03 0.15 0.16 -0.55 8.46 8.18 1pmeA1 ARG 191 HA 0.09 0.10 0.28 -0.75 4.34 4.06 1pmeA1 ARG 191 HB2 0.03 0.03 0.07 -0.04 1.90 2.00 1pmeA1 ARG 191 HB3 -0.05 -0.01 0.07 -0.04 1.80 1.77 1pmeA1 ARG 191 HG2 0.19 0.03 -0.29 -0.04 1.67 1.56 1pmeA1 ARG 191 HG3 0.04 0.00 -0.07 -0.04 1.67 1.60 1pmeA1 ARG 191 HD2 0.08 0.04 -0.60 -0.04 3.22 2.71 1pmeA1 ARG 191 HD3 0.10 -0.08 -0.32 -0.04 3.22 2.89 1pmeA1 TRP 192 H -0.07 0.07 -0.13 -0.55 7.97 7.29 1pmeA1 TRP 192 HA -0.12 0.18 0.39 -0.75 4.62 4.32 1pmeA1 TRP 192 HB2 -0.55 -0.05 -0.02 -0.04 3.23 2.57 1pmeA1 TRP 192 HB3 -0.49 -0.01 0.00 -0.04 3.23 2.70 1pmeA1 TRP 192 HD1 -0.10 -0.07 -0.04 -0.04 7.22 6.97 1pmeA1 TRP 192 HE1 -0.05 0.45 -0.15 -0.04 10.20 10.41 1pmeA1 TRP 192 HE3 0.04 -0.03 -0.05 -0.04 7.59 7.50 1pmeA1 TRP 192 HZ2 0.01 0.03 -0.07 -0.04 7.44 7.38 1pmeA1 TRP 192 HZ3 0.13 0.01 -0.03 -0.04 7.13 7.21 1pmeA1 TRP 192 HH2 0.06 0.01 -0.02 -0.04 7.19 7.20 1pmeA1 TYR 193 H 0.24 0.35 -0.47 -0.55 8.29 7.86 1pmeA1 TYR 193 HA 0.35 0.18 0.81 -0.75 4.56 5.15 1pmeA1 TYR 193 HB2 0.15 0.04 -0.00 -0.04 3.06 3.21 1pmeA1 TYR 193 HB3 0.17 -0.04 0.17 -0.04 2.98 3.23 1pmeA1 TYR 193 HD2 0.11 0.03 -0.09 -0.04 7.15 7.16 1pmeA1 TYR 193 HE2 0.12 -0.00 -0.12 -0.04 6.85 6.80 1pmeA1 ARG 194 H 0.19 0.47 -0.20 -0.55 8.46 8.38 1pmeA1 ARG 194 HA 0.08 -0.03 0.49 -0.75 4.34 4.13 1pmeA1 ARG 194 HB2 -0.02 0.19 0.12 -0.04 1.90 2.15 1pmeA1 ARG 194 HB3 -0.19 -0.02 -0.10 -0.04 1.80 1.45 1pmeA1 ARG 194 HG2 0.10 -0.07 -0.15 -0.04 1.67 1.51 1pmeA1 ARG 194 HG3 0.16 0.12 -0.33 -0.04 1.67 1.57 1pmeA1 ARG 194 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.09 1pmeA1 ARG 194 HD3 -0.11 -0.05 -0.11 -0.04 3.22 2.92 1pmeA1 ALA 195 H -0.22 0.05 0.17 -0.55 8.40 7.85 1pmeA1 ALA 195 HA -2.21 0.20 0.36 -0.75 4.34 1.93 1pmeA1 ALA 195 HB3 -0.45 -0.00 0.12 -0.04 1.41 1.04 1pmeA1 PRO 196 HA -0.39 0.11 0.46 -0.51 4.44 4.11 1pmeA1 PRO 196 HB2 -0.32 0.02 0.01 -0.04 2.28 1.95 1pmeA1 PRO 196 HB3 -0.33 0.08 0.10 -0.04 2.02 1.83 1pmeA1 PRO 196 HG2 -0.81 0.02 0.15 -0.04 2.03 1.35 1pmeA1 PRO 196 HG3 -0.65 0.09 0.07 -0.04 2.03 1.50 1pmeA1 PRO 196 HD2 -1.82 0.09 0.21 -0.04 3.68 2.12 1pmeA1 PRO 196 HD3 -2.34 0.22 0.14 -0.04 3.65 1.62 1pmeA1 GLU 197 H -0.52 0.20 -0.16 -0.55 8.60 7.57 1pmeA1 GLU 197 HA -0.25 0.09 0.35 -0.75 4.29 3.72 1pmeA1 GLU 197 HB2 -0.21 -0.04 0.07 -0.04 2.09 1.87 1pmeA1 GLU 197 HB3 -0.33 0.12 0.09 -0.04 1.99 1.83 1pmeA1 GLU 197 HG2 -0.27 0.01 -0.23 -0.04 2.34 1.81 1pmeA1 GLU 197 HG3 -0.21 -0.03 -0.06 -0.04 2.34 2.00 1pmeA1 ILE 198 H -0.37 0.39 -0.59 -0.55 8.25 7.13 1pmeA1 ILE 198 HA -0.31 0.17 0.56 -0.75 4.18 3.85 1pmeA1 ILE 198 HB -0.43 0.26 0.04 -0.04 1.89 1.71 1pmeA1 ILE 198 HG12 -0.78 0.08 -0.07 -0.04 1.49 0.67 1pmeA1 ILE 198 HG13 -0.39 -0.18 -0.07 -0.04 1.21 0.52 1pmeA1 ILE 198 HG23 -0.63 0.02 -0.17 -0.04 0.93 0.10 1pmeA1 ILE 198 HD13 -0.46 -0.03 0.04 -0.04 0.88 0.39 1pmeA1 MET 199 H -0.27 0.33 -0.11 -0.55 8.47 7.88 1pmeA1 MET 199 HA -0.10 0.13 0.47 -0.75 4.52 4.27 1pmeA1 MET 199 HB2 -0.18 0.12 0.08 -0.04 2.15 2.13 1pmeA1 MET 199 HB3 -0.18 -0.07 0.11 -0.04 2.03 1.84 1pmeA1 MET 199 HG2 -0.48 0.02 0.04 -0.04 2.63 2.16 1pmeA1 MET 199 HG3 -1.35 -0.03 -0.05 -0.04 2.56 1.08 1pmeA1 MET 199 HE3 -0.25 0.03 -0.17 -0.04 2.10 1.66 1pmeA1 LEU 200 H -0.09 0.04 -0.64 -0.55 8.37 7.15 1pmeA1 LEU 200 HA 0.33 0.13 1.00 -0.75 4.35 5.06 1pmeA1 LEU 200 HB2 -0.06 -0.08 0.11 -0.04 1.64 1.57 1pmeA1 LEU 200 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 1pmeA1 LEU 200 HG 0.06 0.04 -0.18 -0.04 1.64 1.53 1pmeA1 LEU 200 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1pmeA1 LEU 200 HD23 0.18 0.01 -0.03 -0.04 0.89 1.01 1pmeA1 ASN 201 H -0.11 0.43 0.21 -0.55 8.53 8.51 1pmeA1 ASN 201 HA -0.20 0.30 0.41 -0.75 4.76 4.52 1pmeA1 ASN 201 HB2 -0.63 0.00 0.27 -0.04 2.88 2.49 1pmeA1 ASN 201 HB3 -0.06 -0.00 -0.24 -0.04 2.79 2.44 1pmeA1 ASN 201 HD21 0.09 0.06 0.03 -0.04 7.03 7.17 1pmeA1 ASN 201 HD22 0.23 -0.10 0.09 -0.04 7.74 7.92 1pmeA1 SER 202 H -0.17 0.41 0.30 -0.55 8.46 8.46 1pmeA1 SER 202 HA -0.18 0.37 1.20 -0.75 4.49 5.12 1pmeA1 SER 202 HB2 -0.16 -0.02 -0.15 -0.04 3.95 3.58 1pmeA1 SER 202 HB3 -0.21 -0.02 -0.29 -0.04 3.93 3.37 1pmeA1 LYS 203 H -0.24 0.56 0.34 -0.55 8.42 8.51 1pmeA1 LYS 203 HA -0.13 0.20 0.68 -0.75 4.32 4.32 1pmeA1 LYS 203 HB2 -1.00 -0.05 0.10 -0.04 1.87 0.89 1pmeA1 LYS 203 HB3 -0.91 -0.01 0.09 -0.04 1.79 0.92 1pmeA1 LYS 203 HG2 -0.18 -0.04 -0.08 -0.04 1.46 1.12 1pmeA1 LYS 203 HG3 -0.24 0.11 -0.25 -0.04 1.46 1.04 1pmeA1 LYS 203 HD2 -0.43 0.18 0.04 -0.04 1.69 1.45 1pmeA1 LYS 203 HD3 -0.17 -0.08 -0.01 -0.04 1.68 1.39 1pmeA1 LYS 203 HE2 0.00 -0.11 -0.02 -0.04 2.99 2.81 1pmeA1 LYS 203 HE3 -0.05 0.10 -0.17 -0.04 2.99 2.82 1pmeA1 GLY 204 H -0.14 -0.03 -0.10 -0.55 8.43 7.62 1pmeA1 GLY 204 HA2 0.01 -0.08 0.28 -0.51 4.01 3.71 1pmeA1 GLY 204 HA3 0.22 0.20 0.52 -0.51 4.01 4.44 1pmeA1 TYR 205 H 0.03 0.03 -0.05 -0.55 8.29 7.75 1pmeA1 TYR 205 HA 0.02 0.32 0.74 -0.75 4.56 4.88 1pmeA1 TYR 205 HB2 0.03 0.01 -0.05 -0.04 3.06 3.01 1pmeA1 TYR 205 HB3 0.01 -0.15 0.14 -0.04 2.98 2.94 1pmeA1 TYR 205 HD2 0.05 0.03 -0.49 -0.04 7.15 6.70 1pmeA1 TYR 205 HE2 0.05 0.04 -0.04 -0.04 6.85 6.86 1pmeA1 THR 206 H 0.07 0.12 -0.31 -0.55 8.28 7.62 1pmeA1 THR 206 HA 0.01 0.25 0.90 -0.75 4.39 4.80 1pmeA1 THR 206 HB -0.03 -0.07 -0.03 -0.04 4.32 4.15 1pmeA1 THR 206 HG23 -0.04 -0.01 0.06 -0.04 1.22 1.19 1pmeA1 LYS 207 H -0.08 0.24 0.13 -0.55 8.42 8.16 1pmeA1 LYS 207 HA -0.21 0.10 0.38 -0.75 4.32 3.83 1pmeA1 LYS 207 HB2 -0.14 0.03 0.14 -0.04 1.87 1.85 1pmeA1 LYS 207 HB3 -0.45 -0.01 0.11 -0.04 1.79 1.39 1pmeA1 LYS 207 HG2 -0.84 0.09 0.06 -0.04 1.46 0.73 1pmeA1 LYS 207 HG3 -0.22 -0.03 0.07 -0.04 1.46 1.23 1pmeA1 LYS 207 HD2 -0.10 -0.02 0.06 -0.04 1.69 1.59 1pmeA1 LYS 207 HD3 -0.21 -0.04 0.06 -0.04 1.68 1.45 1pmeA1 LYS 207 HE2 -0.12 0.08 0.12 -0.04 2.99 3.03 1pmeA1 LYS 207 HE3 -0.08 -0.04 0.05 -0.04 2.99 2.88 1pmeA1 SER 208 H -0.02 0.10 -0.25 -0.55 8.46 7.75 1pmeA1 SER 208 HA 0.08 0.13 0.38 -0.75 4.49 4.32 1pmeA1 SER 208 HB2 0.03 0.06 0.10 -0.04 3.95 4.09 1pmeA1 SER 208 HB3 0.00 0.20 0.11 -0.04 3.93 4.21 1pmeA1 ILE 209 H 0.04 0.38 -0.44 -0.55 8.25 7.68 1pmeA1 ILE 209 HA 0.06 0.06 0.48 -0.75 4.18 4.02 1pmeA1 ILE 209 HB 0.05 0.08 0.11 -0.04 1.89 2.10 1pmeA1 ILE 209 HG12 0.06 0.11 0.06 -0.04 1.49 1.68 1pmeA1 ILE 209 HG13 0.02 -0.01 0.12 -0.04 1.21 1.29 1pmeA1 ILE 209 HG23 0.14 0.01 -0.11 -0.04 0.93 0.94 1pmeA1 ILE 209 HD13 -0.13 -0.03 -0.01 -0.04 0.88 0.66 1pmeA1 ASP 210 H 0.16 0.38 -0.07 -0.55 8.40 8.32 1pmeA1 ASP 210 HA 0.14 0.06 0.55 -0.75 4.63 4.63 1pmeA1 ASP 210 HB2 0.34 0.20 0.18 -0.04 2.71 3.38 1pmeA1 ASP 210 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 1pmeA1 ILE 211 H 0.17 0.23 -0.15 -0.55 8.25 7.96 1pmeA1 ILE 211 HA 0.06 0.02 0.44 -0.75 4.18 3.94 1pmeA1 ILE 211 HB 0.13 0.09 0.14 -0.04 1.89 2.22 1pmeA1 ILE 211 HG12 0.18 -0.01 0.04 -0.04 1.49 1.66 1pmeA1 ILE 211 HG13 0.11 0.17 0.06 -0.04 1.21 1.50 1pmeA1 ILE 211 HG23 0.06 0.10 -0.06 -0.04 0.93 0.99 1pmeA1 ILE 211 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.75 1pmeA1 TRP 212 H 0.30 0.31 -0.25 -0.55 7.97 7.78 1pmeA1 TRP 212 HA 0.06 0.24 0.41 -0.75 4.62 4.57 1pmeA1 TRP 212 HB2 0.02 0.05 0.15 -0.04 3.23 3.41 1pmeA1 TRP 212 HB3 0.04 0.07 0.14 -0.04 3.23 3.45 1pmeA1 TRP 212 HD1 0.11 0.23 -0.56 -0.04 7.22 6.96 1pmeA1 TRP 212 HE1 0.13 0.12 -0.28 -0.04 10.20 10.12 1pmeA1 TRP 212 HE3 0.05 0.13 0.03 -0.04 7.59 7.75 1pmeA1 TRP 212 HZ2 -0.38 0.02 -0.05 -0.04 7.44 6.99 1pmeA1 TRP 212 HZ3 0.12 0.02 -0.69 -0.04 7.13 6.53 1pmeA1 TRP 212 HH2 0.06 0.03 -0.11 -0.04 7.19 7.13 1pmeA1 SER 213 H 0.29 0.27 -0.16 -0.55 8.46 8.32 1pmeA1 SER 213 HA 0.31 0.11 0.43 -0.75 4.49 4.58 1pmeA1 SER 213 HB2 0.09 -0.04 0.16 -0.04 3.95 4.12 1pmeA1 SER 213 HB3 0.12 0.14 0.08 -0.04 3.93 4.23 1pmeA1 VAL 214 H 0.03 0.53 -0.24 -0.55 8.24 8.02 1pmeA1 VAL 214 HA -0.05 -0.03 0.27 -0.75 4.13 3.56 1pmeA1 VAL 214 HB -0.04 0.14 0.08 -0.04 2.12 2.27 1pmeA1 VAL 214 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 1pmeA1 VAL 214 HG23 -0.07 0.04 -0.02 -0.04 0.95 0.86 1pmeA1 GLY 215 H -0.11 0.49 -0.39 -0.55 8.43 7.88 1pmeA1 GLY 215 HA2 -0.22 -0.05 0.41 -0.51 4.01 3.64 1pmeA1 GLY 215 HA3 -0.31 0.13 0.23 -0.51 4.01 3.54 1pmeA1 CYS 216 H -0.17 0.59 -0.12 -0.55 8.50 8.25 1pmeA1 CYS 216 HA -0.18 0.00 0.42 -0.75 4.58 4.07 1pmeA1 CYS 216 HB2 0.28 0.16 0.15 -0.04 2.97 3.53 1pmeA1 CYS 216 HB3 0.12 -0.11 0.01 -0.04 2.97 2.95 1pmeA1 ILE 217 H 0.01 0.53 -0.25 -0.55 8.25 7.99 1pmeA1 ILE 217 HA 0.07 -0.00 0.43 -0.75 4.18 3.92 1pmeA1 ILE 217 HB -0.05 0.16 0.07 -0.04 1.89 2.03 1pmeA1 ILE 217 HG12 -0.11 -0.13 -0.12 -0.04 1.49 1.09 1pmeA1 ILE 217 HG13 0.03 0.22 -0.06 -0.04 1.21 1.36 1pmeA1 ILE 217 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1pmeA1 ILE 217 HD13 -0.14 -0.03 -0.40 -0.04 0.88 0.27 1pmeA1 LEU 218 H -0.11 0.54 -0.19 -0.55 8.37 8.06 1pmeA1 LEU 218 HA -0.10 -0.00 0.38 -0.75 4.35 3.88 1pmeA1 LEU 218 HB2 -0.16 0.16 0.15 -0.04 1.64 1.75 1pmeA1 LEU 218 HB3 -0.27 0.09 0.10 -0.04 1.64 1.52 1pmeA1 LEU 218 HG -0.11 -0.02 -0.02 -0.04 1.64 1.45 1pmeA1 LEU 218 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.49 1pmeA1 LEU 218 HD23 -0.20 -0.02 -0.08 -0.04 0.89 0.54 1pmeA1 ALA 219 H -0.23 0.58 -0.10 -0.55 8.40 8.10 1pmeA1 ALA 219 HA -0.61 -0.02 0.35 -0.75 4.34 3.31 1pmeA1 ALA 219 HB3 -0.14 0.04 0.11 -0.04 1.41 1.38 1pmeA1 GLU 220 H -0.08 0.45 -0.34 -0.55 8.60 8.09 1pmeA1 GLU 220 HA -0.01 0.26 0.41 -0.75 4.29 4.20 1pmeA1 GLU 220 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 1pmeA1 GLU 220 HB3 0.05 0.09 0.06 -0.04 1.99 2.14 1pmeA1 GLU 220 HG2 0.05 0.00 -0.24 -0.04 2.34 2.11 1pmeA1 GLU 220 HG3 0.05 -0.01 -0.55 -0.04 2.34 1.78 1pmeA1 MET 221 H -0.08 0.46 -0.24 -0.55 8.47 8.07 1pmeA1 MET 221 HA -0.02 0.03 0.47 -0.75 4.52 4.24 1pmeA1 MET 221 HB2 -0.04 0.13 0.18 -0.04 2.15 2.37 1pmeA1 MET 221 HB3 0.02 -0.11 0.02 -0.04 2.03 1.91 1pmeA1 MET 221 HG2 0.08 -0.04 -0.00 -0.04 2.63 2.62 1pmeA1 MET 221 HG3 0.02 0.22 0.00 -0.04 2.56 2.75 1pmeA1 MET 221 HE3 0.04 0.00 -0.16 -0.04 2.10 1.94 1pmeA1 LEU 222 H -0.22 0.41 -0.28 -0.55 8.37 7.73 1pmeA1 LEU 222 HA -0.12 0.00 0.49 -0.75 4.35 3.96 1pmeA1 LEU 222 HB2 -0.75 0.22 0.10 -0.04 1.64 1.17 1pmeA1 LEU 222 HB3 -0.34 -0.09 0.02 -0.04 1.64 1.19 1pmeA1 LEU 222 HG -0.37 0.24 -0.03 -0.04 1.64 1.44 1pmeA1 LEU 222 HD13 -0.81 -0.03 -0.09 -0.04 0.93 -0.04 1pmeA1 LEU 222 HD23 -0.21 -0.05 -0.04 -0.04 0.89 0.56 1pmeA1 SER 223 H -0.05 0.23 -0.18 -0.55 8.46 7.92 1pmeA1 SER 223 HA 0.03 0.19 0.95 -0.75 4.49 4.91 1pmeA1 SER 223 HB2 0.12 -0.01 0.11 -0.04 3.95 4.13 1pmeA1 SER 223 HB3 0.39 -0.01 -0.08 -0.04 3.93 4.19 1pmeA1 ASN 224 H -0.08 0.38 0.04 -0.55 8.53 8.32 1pmeA1 ASN 224 HA -0.07 0.02 0.35 -0.75 4.76 4.31 1pmeA1 ASN 224 HB2 -0.10 0.17 -0.01 -0.04 2.88 2.89 1pmeA1 ASN 224 HB3 -0.07 0.13 0.23 -0.04 2.79 3.04 1pmeA1 ASN 224 HD21 -0.15 0.29 0.11 -0.04 7.03 7.24 1pmeA1 ASN 224 HD22 -0.08 0.28 0.08 -0.04 7.74 7.98 1pmeA1 ARG 225 H 0.00 0.15 -0.18 -0.55 8.46 7.88 1pmeA1 ARG 225 HA -0.01 0.14 0.71 -0.75 4.34 4.42 1pmeA1 ARG 225 HB2 -0.00 0.12 -0.34 -0.04 1.90 1.63 1pmeA1 ARG 225 HB3 -0.00 -0.04 -0.13 -0.04 1.80 1.58 1pmeA1 ARG 225 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.64 1pmeA1 ARG 225 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.54 1pmeA1 ARG 225 HD2 -0.05 -0.06 -0.09 -0.04 3.22 2.98 1pmeA1 ARG 225 HD3 -0.09 0.21 -0.28 -0.04 3.22 3.03 1pmeA1 PRO 226 HA -0.03 -0.00 0.48 -0.51 4.44 4.38 1pmeA1 PRO 226 HB2 -0.56 0.03 -0.04 -0.04 2.28 1.67 1pmeA1 PRO 226 HB3 -0.17 -0.02 -0.04 -0.04 2.02 1.75 1pmeA1 PRO 226 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 1pmeA1 PRO 226 HG3 0.23 0.00 -0.02 -0.04 2.03 2.20 1pmeA1 PRO 226 HD2 -0.13 0.12 0.16 -0.04 3.68 3.79 1pmeA1 PRO 226 HD3 0.02 0.20 0.11 -0.04 3.65 3.94 1pmeA1 ILE 227 H -0.18 0.10 0.13 -0.55 8.25 7.75 1pmeA1 ILE 227 HA -0.18 0.17 0.42 -0.75 4.18 3.83 1pmeA1 ILE 227 HB -0.14 0.01 0.03 -0.04 1.89 1.75 1pmeA1 ILE 227 HG12 -1.08 0.01 -0.15 -0.04 1.49 0.23 1pmeA1 ILE 227 HG13 -0.18 0.04 0.04 -0.04 1.21 1.06 1pmeA1 ILE 227 HG23 -0.82 0.00 0.03 -0.04 0.93 0.10 1pmeA1 ILE 227 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 1pmeA1 PHE 228 H -0.24 0.05 -0.18 -0.55 8.34 7.42 1pmeA1 PHE 228 HA -0.03 0.27 0.86 -0.75 4.62 4.97 1pmeA1 PHE 228 HB2 0.01 0.11 0.22 -0.04 3.15 3.45 1pmeA1 PHE 228 HB3 0.05 -0.04 0.06 -0.04 3.06 3.10 1pmeA1 PHE 228 HD2 0.18 0.11 -0.15 -0.04 7.28 7.38 1pmeA1 PHE 228 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1pmeA1 PHE 228 HZ 0.25 0.02 -0.03 -0.04 7.32 7.52 1pmeA1 PRO 229 HA -2.07 0.08 0.59 -0.51 4.44 2.53 1pmeA1 PRO 229 HB2 -0.87 -0.01 0.10 -0.04 2.28 1.46 1pmeA1 PRO 229 HB3 -1.27 0.01 -0.01 -0.04 2.02 0.72 1pmeA1 PRO 229 HG2 -0.26 -0.03 -0.01 -0.04 2.03 1.68 1pmeA1 PRO 229 HG3 -0.30 0.10 -0.02 -0.04 2.03 1.76 1pmeA1 PRO 229 HD2 -0.05 0.19 -0.14 -0.04 3.68 3.65 1pmeA1 PRO 229 HD3 -0.33 0.31 -0.53 -0.04 3.65 3.05 1pmeA1 GLY 230 H -0.35 0.36 -0.14 -0.55 8.43 7.75 1pmeA1 GLY 230 HA2 -0.31 0.04 0.20 -0.51 4.01 3.43 1pmeA1 GLY 230 HA3 -0.08 -0.01 0.06 -0.51 4.01 3.47 1pmeA1 LYS 231 H -0.04 0.09 0.13 -0.55 8.42 8.04 1pmeA1 LYS 231 HA 0.23 0.20 0.60 -0.75 4.32 4.59 1pmeA1 LYS 231 HB2 0.18 -0.06 0.07 -0.04 1.87 2.02 1pmeA1 LYS 231 HB3 0.21 0.00 0.11 -0.04 1.79 2.08 1pmeA1 LYS 231 HG2 0.14 0.08 -0.02 -0.04 1.46 1.62 1pmeA1 LYS 231 HG3 0.11 0.03 0.05 -0.04 1.46 1.61 1pmeA1 LYS 231 HD2 0.14 -0.04 0.01 -0.04 1.69 1.76 1pmeA1 LYS 231 HD3 0.13 -0.01 0.02 -0.04 1.68 1.77 1pmeA1 LYS 231 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.01 1pmeA1 LYS 231 HE3 0.09 0.04 -0.00 -0.04 2.99 3.07 1pmeA1 HIS 232 H -0.19 0.11 -0.10 -0.55 8.41 7.68 1pmeA1 HIS 232 HA 0.11 0.20 0.45 -0.75 4.63 4.63 1pmeA1 HIS 232 HB2 0.09 -0.07 0.12 -0.04 3.26 3.37 1pmeA1 HIS 232 HB3 0.08 0.23 -0.00 -0.04 3.20 3.46 1pmeA1 HIS 232 HD2 0.08 -0.15 -0.09 -0.04 6.97 6.77 1pmeA1 HIS 232 HE1 0.07 0.09 -0.04 -0.04 7.75 7.84 1pmeA1 TYR 233 H 0.30 0.22 0.10 -0.55 8.29 8.36 1pmeA1 TYR 233 HA 0.04 0.12 0.38 -0.75 4.56 4.34 1pmeA1 TYR 233 HB2 0.03 0.05 0.15 -0.04 3.06 3.25 1pmeA1 TYR 233 HB3 0.03 -0.07 0.13 -0.04 2.98 3.03 1pmeA1 TYR 233 HD2 -0.04 -0.03 -0.08 -0.04 7.15 6.96 1pmeA1 TYR 233 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.65 1pmeA1 LEU 234 H 0.31 0.11 -0.07 -0.55 8.37 8.17 1pmeA1 LEU 234 HA -0.02 0.16 0.56 -0.75 4.35 4.29 1pmeA1 LEU 234 HB2 0.12 0.03 0.09 -0.04 1.64 1.83 1pmeA1 LEU 234 HB3 0.19 -0.01 0.02 -0.04 1.64 1.80 1pmeA1 LEU 234 HG 0.10 -0.02 -0.04 -0.04 1.64 1.64 1pmeA1 LEU 234 HD13 -0.24 0.02 0.03 -0.04 0.93 0.70 1pmeA1 LEU 234 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 1pmeA1 ASP 235 H -0.17 0.11 -0.22 -0.55 8.40 7.57 1pmeA1 ASP 235 HA -0.01 0.11 0.41 -0.75 4.63 4.39 1pmeA1 ASP 235 HB2 -0.92 0.03 0.08 -0.04 2.71 1.86 1pmeA1 ASP 235 HB3 -0.50 -0.12 0.11 -0.04 2.70 2.15 1pmeA1 GLN 236 H -0.06 0.37 -0.46 -0.55 8.47 7.77 1pmeA1 GLN 236 HA -0.00 0.01 0.37 -0.75 4.36 3.98 1pmeA1 GLN 236 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.07 1pmeA1 GLN 236 HB3 -0.14 0.12 0.08 -0.04 2.02 2.04 1pmeA1 GLN 236 HG2 -0.03 0.10 -0.02 -0.04 2.40 2.41 1pmeA1 GLN 236 HG3 -0.05 -0.00 -0.15 -0.04 2.39 2.15 1pmeA1 GLN 236 HE21 0.18 0.38 0.23 -0.04 6.97 7.72 1pmeA1 GLN 236 HE22 0.16 0.03 0.02 -0.04 7.69 7.85 1pmeA1 LEU 237 H -0.05 0.27 -0.15 -0.55 8.37 7.89 1pmeA1 LEU 237 HA -0.06 0.06 0.48 -0.75 4.35 4.08 1pmeA1 LEU 237 HB2 -0.05 -0.01 0.14 -0.04 1.64 1.68 1pmeA1 LEU 237 HB3 0.08 0.13 0.13 -0.04 1.64 1.94 1pmeA1 LEU 237 HG 0.17 0.02 -0.09 -0.04 1.64 1.69 1pmeA1 LEU 237 HD13 0.04 -0.00 0.06 -0.04 0.93 0.98 1pmeA1 LEU 237 HD23 0.21 -0.00 -0.04 -0.04 0.89 1.01 1pmeA1 ASN 238 H 0.06 0.27 -0.24 -0.55 8.53 8.07 1pmeA1 ASN 238 HA 0.03 0.06 0.30 -0.75 4.76 4.40 1pmeA1 ASN 238 HB2 0.04 0.13 0.10 -0.04 2.88 3.11 1pmeA1 ASN 238 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 1pmeA1 ASN 238 HD21 0.13 -0.05 -0.14 -0.04 7.03 6.93 1pmeA1 ASN 238 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.72 1pmeA1 HIS 239 H 0.16 0.36 -0.35 -0.55 8.41 8.04 1pmeA1 HIS 239 HA 0.04 0.06 0.46 -0.75 4.63 4.44 1pmeA1 HIS 239 HB2 0.02 0.12 0.14 -0.04 3.26 3.50 1pmeA1 HIS 239 HB3 0.22 0.01 -0.06 -0.04 3.20 3.32 1pmeA1 HIS 239 HD2 0.02 0.15 -0.02 -0.04 6.97 7.07 1pmeA1 HIS 239 HE1 -0.05 -0.10 -0.12 -0.04 7.75 7.44 1pmeA1 ILE 240 H -0.06 0.43 -0.09 -0.55 8.25 7.98 1pmeA1 ILE 240 HA -0.76 0.05 0.41 -0.75 4.18 3.12 1pmeA1 ILE 240 HB -0.13 0.06 0.20 -0.04 1.89 1.97 1pmeA1 ILE 240 HG12 -0.75 -0.03 0.01 -0.04 1.49 0.69 1pmeA1 ILE 240 HG13 -0.41 0.12 0.10 -0.04 1.21 0.98 1pmeA1 ILE 240 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1pmeA1 ILE 240 HD13 -0.27 -0.00 -0.08 -0.04 0.88 0.49 1pmeA1 LEU 241 H -0.01 0.64 -0.12 -0.55 8.37 8.33 1pmeA1 LEU 241 HA -0.02 0.07 0.38 -0.75 4.35 4.04 1pmeA1 LEU 241 HB2 -0.02 0.06 0.00 -0.04 1.64 1.64 1pmeA1 LEU 241 HB3 -0.07 -0.02 -0.07 -0.04 1.64 1.44 1pmeA1 LEU 241 HG 0.03 0.08 0.04 -0.04 1.64 1.75 1pmeA1 LEU 241 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1pmeA1 LEU 241 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1pmeA1 GLY 242 H -0.01 0.27 -0.63 -0.55 8.43 7.51 1pmeA1 GLY 242 HA2 -0.07 -0.00 0.38 -0.51 4.01 3.81 1pmeA1 GLY 242 HA3 -0.05 0.06 0.30 -0.51 4.01 3.81 1pmeA1 ILE 243 H 0.08 0.28 -0.25 -0.55 8.25 7.81 1pmeA1 ILE 243 HA -0.10 0.14 0.90 -0.75 4.18 4.37 1pmeA1 ILE 243 HB 0.39 0.07 0.14 -0.04 1.89 2.44 1pmeA1 ILE 243 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1pmeA1 ILE 243 HG13 -0.04 -0.00 -0.04 -0.04 1.21 1.08 1pmeA1 ILE 243 HG23 -0.24 -0.01 -0.14 -0.04 0.93 0.50 1pmeA1 ILE 243 HD13 0.23 0.01 -0.02 -0.04 0.88 1.05 1pmeA1 LEU 244 H 0.06 0.55 0.16 -0.55 8.37 8.60 1pmeA1 LEU 244 HA -0.06 0.03 0.57 -0.75 4.35 4.13 1pmeA1 LEU 244 HB2 0.11 0.08 0.05 -0.04 1.64 1.83 1pmeA1 LEU 244 HB3 0.12 -0.11 0.04 -0.04 1.64 1.66 1pmeA1 LEU 244 HG 0.35 0.06 0.08 -0.04 1.64 2.09 1pmeA1 LEU 244 HD13 0.53 -0.05 -0.06 -0.04 0.93 1.31 1pmeA1 LEU 244 HD23 0.35 -0.00 0.04 -0.04 0.89 1.23 1pmeA1 GLY 245 H -0.07 0.28 -0.34 -0.55 8.43 7.76 1pmeA1 GLY 245 HA2 -0.15 0.08 -0.08 -0.51 4.01 3.35 1pmeA1 GLY 245 HA3 -0.13 0.00 0.20 -0.51 4.01 3.57 1pmeA1 SER 246 H -0.22 0.51 0.23 -0.55 8.46 8.43 1pmeA1 SER 246 HA -0.17 0.07 0.37 -0.75 4.49 4.01 1pmeA1 SER 246 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1pmeA1 SER 246 HB3 -0.05 0.10 0.03 -0.04 3.93 3.97 1pmeA1 PRO 247 HA -0.33 0.02 0.49 -0.51 4.44 4.11 1pmeA1 PRO 247 HB2 -0.36 0.02 -0.04 -0.04 2.28 1.86 1pmeA1 PRO 247 HB3 -1.10 -0.08 0.01 -0.04 2.02 0.81 1pmeA1 PRO 247 HG2 -0.67 0.01 0.01 -0.04 2.03 1.34 1pmeA1 PRO 247 HG3 -1.20 0.08 0.01 -0.04 2.03 0.88 1pmeA1 PRO 247 HD2 -0.23 0.10 0.16 -0.04 3.68 3.66 1pmeA1 PRO 247 HD3 -0.27 0.18 0.19 -0.04 3.65 3.71 1pmeA1 SER 248 H -0.08 0.05 0.15 -0.55 8.46 8.04 1pmeA1 SER 248 HA -0.03 0.20 0.43 -0.75 4.49 4.33 1pmeA1 SER 248 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 1pmeA1 SER 248 HB3 0.00 0.17 0.15 -0.04 3.93 4.21 1pmeA1 GLN 249 H -0.01 0.19 0.17 -0.55 8.47 8.26 1pmeA1 GLN 249 HA -0.01 0.18 0.39 -0.75 4.36 4.16 1pmeA1 GLN 249 HB2 -0.02 0.07 0.13 -0.04 2.15 2.30 1pmeA1 GLN 249 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1pmeA1 GLN 249 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.34 1pmeA1 GLN 249 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 1pmeA1 GLN 249 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.95 1pmeA1 GLN 249 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.62 1pmeA1 GLU 250 H 0.01 0.07 -0.13 -0.55 8.60 8.00 1pmeA1 GLU 250 HA 0.01 0.12 0.35 -0.75 4.29 4.01 1pmeA1 GLU 250 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 1pmeA1 GLU 250 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 1pmeA1 GLU 250 HG2 0.03 0.00 -0.29 -0.04 2.34 2.05 1pmeA1 GLU 250 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1pmeA1 ASP 251 H 0.04 0.07 -0.38 -0.55 8.40 7.58 1pmeA1 ASP 251 HA 0.12 0.05 0.39 -0.75 4.63 4.44 1pmeA1 ASP 251 HB2 0.04 0.11 0.02 -0.04 2.71 2.84 1pmeA1 ASP 251 HB3 0.39 0.04 -0.06 -0.04 2.70 3.02 1pmeA1 LEU 252 H 0.03 0.42 -0.29 -0.55 8.37 7.98 1pmeA1 LEU 252 HA 0.08 0.05 0.45 -0.75 4.35 4.17 1pmeA1 LEU 252 HB2 -0.01 0.07 0.08 -0.04 1.64 1.75 1pmeA1 LEU 252 HB3 0.00 0.00 -0.06 -0.04 1.64 1.54 1pmeA1 LEU 252 HG -0.01 -0.02 0.03 -0.04 1.64 1.61 1pmeA1 LEU 252 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1pmeA1 LEU 252 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.71 1pmeA1 ASN 253 H 0.02 0.40 -0.27 -0.55 8.53 8.14 1pmeA1 ASN 253 HA 0.01 0.07 0.33 -0.75 4.76 4.41 1pmeA1 ASN 253 HB2 0.00 0.11 0.08 -0.04 2.88 3.03 1pmeA1 ASN 253 HB3 -0.00 -0.06 -0.01 -0.04 2.79 2.68 1pmeA1 ASN 253 HD21 -0.00 -0.08 -0.13 -0.04 7.03 6.78 1pmeA1 ASN 253 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.56 1pmeA1 CYS 254 H 0.04 0.25 -0.51 -0.55 8.50 7.72 1pmeA1 CYS 254 HA -0.02 0.07 0.52 -0.75 4.58 4.40 1pmeA1 CYS 254 HB2 0.05 0.16 0.05 -0.04 2.97 3.19 1pmeA1 CYS 254 HB3 -0.03 -0.09 0.10 -0.04 2.97 2.90 1pmeA1 ILE 255 H 0.05 0.46 -0.67 -0.55 8.25 7.55 1pmeA1 ILE 255 HA 0.09 0.04 0.82 -0.75 4.18 4.37 1pmeA1 ILE 255 HB 0.06 0.20 0.20 -0.04 1.89 2.30 1pmeA1 ILE 255 HG12 0.07 -0.05 -0.09 -0.04 1.49 1.38 1pmeA1 ILE 255 HG13 0.12 0.14 -0.11 -0.04 1.21 1.32 1pmeA1 ILE 255 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1pmeA1 ILE 255 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.91 1pmeA1 ILE 256 H 0.06 0.20 -0.03 -0.55 8.25 7.94 1pmeA1 ILE 256 HA 0.01 0.17 0.45 -0.75 4.18 4.05 1pmeA1 ILE 256 HB -0.02 0.07 0.04 -0.04 1.89 1.94 1pmeA1 ILE 256 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.39 1pmeA1 ILE 256 HG13 -0.02 0.05 0.07 -0.04 1.21 1.27 1pmeA1 ILE 256 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.68 1pmeA1 ILE 256 HD13 -0.05 -0.00 0.01 -0.04 0.88 0.80 1pmeA1 ASN 257 H 0.14 0.07 -0.18 -0.55 8.53 8.02 1pmeA1 ASN 257 HA 0.08 0.04 0.45 -0.75 4.76 4.57 1pmeA1 ASN 257 HB2 0.31 0.12 0.13 -0.04 2.88 3.39 1pmeA1 ASN 257 HB3 0.09 -0.00 0.11 -0.04 2.79 2.95 1pmeA1 ASN 257 HD21 0.12 -0.05 0.08 -0.04 7.03 7.13 1pmeA1 ASN 257 HD22 0.22 0.09 0.04 -0.04 7.74 8.04 1pmeA1 LEU 258 H 0.02 0.17 0.26 -0.55 8.37 8.28 1pmeA1 LEU 258 HA -0.01 0.16 0.38 -0.75 4.35 4.12 1pmeA1 LEU 258 HB2 0.01 -0.03 0.21 -0.04 1.64 1.79 1pmeA1 LEU 258 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 1pmeA1 LEU 258 HG 0.00 0.10 0.09 -0.04 1.64 1.79 1pmeA1 LEU 258 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 1pmeA1 LEU 258 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 1pmeA1 LYS 259 H 0.01 0.09 -0.02 -0.55 8.42 7.95 1pmeA1 LYS 259 HA -0.05 0.10 0.43 -0.75 4.32 4.05 1pmeA1 LYS 259 HB2 0.10 -0.06 0.12 -0.04 1.87 1.99 1pmeA1 LYS 259 HB3 0.17 0.08 0.03 -0.04 1.79 2.02 1pmeA1 LYS 259 HG2 0.07 0.05 0.04 -0.04 1.46 1.57 1pmeA1 LYS 259 HG3 0.06 -0.06 0.08 -0.04 1.46 1.50 1pmeA1 LYS 259 HD2 0.12 -0.02 0.05 -0.04 1.69 1.80 1pmeA1 LYS 259 HD3 0.18 0.05 0.02 -0.04 1.68 1.89 1pmeA1 LYS 259 HE2 0.07 0.02 0.01 -0.04 2.99 3.04 1pmeA1 LYS 259 HE3 0.05 -0.02 0.02 -0.04 2.99 3.01 1pmeA1 ALA 260 H -0.15 0.07 -0.33 -0.55 8.40 7.45 1pmeA1 ALA 260 HA -1.10 0.09 0.49 -0.75 4.34 3.06 1pmeA1 ALA 260 HB3 -0.06 0.06 0.06 -0.04 1.41 1.43 1pmeA1 ARG 261 H -0.08 0.55 -0.04 -0.55 8.46 8.34 1pmeA1 ARG 261 HA -0.02 0.03 0.42 -0.75 4.34 4.02 1pmeA1 ARG 261 HB2 -0.01 0.21 0.07 -0.04 1.90 2.14 1pmeA1 ARG 261 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.78 1pmeA1 ARG 261 HG2 -0.02 -0.10 -0.08 -0.04 1.67 1.43 1pmeA1 ARG 261 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 1pmeA1 ARG 261 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.05 1pmeA1 ARG 261 HD3 -0.01 -0.10 -0.09 -0.04 3.22 2.98 1pmeA1 ASN 262 H -0.07 0.67 -0.08 -0.55 8.53 8.50 1pmeA1 ASN 262 HA -0.04 0.02 0.36 -0.75 4.76 4.35 1pmeA1 ASN 262 HB2 -0.04 0.07 0.10 -0.04 2.88 2.97 1pmeA1 ASN 262 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.68 1pmeA1 ASN 262 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1pmeA1 ASN 262 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.58 1pmeA1 TYR 263 H -0.10 0.37 -0.35 -0.55 8.29 7.67 1pmeA1 TYR 263 HA -0.05 0.02 0.43 -0.75 4.56 4.21 1pmeA1 TYR 263 HB2 -0.21 -0.01 0.13 -0.04 3.06 2.93 1pmeA1 TYR 263 HB3 -0.41 0.14 0.18 -0.04 2.98 2.84 1pmeA1 TYR 263 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 1pmeA1 TYR 263 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 1pmeA1 LEU 264 H -0.05 0.39 -0.16 -0.55 8.37 8.00 1pmeA1 LEU 264 HA -0.24 0.02 0.41 -0.75 4.35 3.78 1pmeA1 LEU 264 HB2 -0.04 0.16 0.22 -0.04 1.64 1.94 1pmeA1 LEU 264 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.49 1pmeA1 LEU 264 HG -0.04 -0.02 0.01 -0.04 1.64 1.54 1pmeA1 LEU 264 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.98 1pmeA1 LEU 264 HD23 0.13 0.03 -0.05 -0.04 0.89 0.97 1pmeA1 LEU 265 H -0.08 0.45 -0.13 -0.55 8.37 8.06 1pmeA1 LEU 265 HA -0.07 0.04 0.39 -0.75 4.35 3.95 1pmeA1 LEU 265 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 1pmeA1 LEU 265 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.50 1pmeA1 LEU 265 HG -0.04 0.18 0.02 -0.04 1.64 1.75 1pmeA1 LEU 265 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1pmeA1 LEU 265 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1pmeA1 SER 266 H -0.13 0.30 -0.49 -0.55 8.46 7.60 1pmeA1 SER 266 HA -0.06 0.02 0.56 -0.75 4.49 4.26 1pmeA1 SER 266 HB2 -0.03 -0.12 0.10 -0.04 3.95 3.85 1pmeA1 SER 266 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 1pmeA1 LEU 267 H -0.19 0.32 -0.41 -0.55 8.37 7.55 1pmeA1 LEU 267 HA -0.12 0.04 0.63 -0.75 4.35 4.14 1pmeA1 LEU 267 HB2 -0.18 0.12 0.10 -0.04 1.64 1.65 1pmeA1 LEU 267 HB3 -0.14 0.02 0.04 -0.04 1.64 1.51 1pmeA1 LEU 267 HG -0.58 0.27 0.08 -0.04 1.64 1.36 1pmeA1 LEU 267 HD13 -0.26 -0.04 -0.03 -0.04 0.93 0.57 1pmeA1 LEU 267 HD23 -0.27 -0.04 -0.05 -0.04 0.89 0.50 1pmeA1 PRO 268 HA -0.02 0.03 0.48 -0.51 4.44 4.42 1pmeA1 PRO 268 HB2 -0.02 0.07 0.01 -0.04 2.28 2.29 1pmeA1 PRO 268 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.05 1pmeA1 PRO 268 HG2 -0.05 0.03 0.03 -0.04 2.03 2.00 1pmeA1 PRO 268 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.01 1pmeA1 PRO 268 HD2 -0.07 0.04 0.23 -0.04 3.68 3.84 1pmeA1 PRO 268 HD3 -0.04 0.17 0.18 -0.04 3.65 3.91 1pmeA1 HIS 269 H 0.08 0.04 0.13 -0.55 8.41 8.11 1pmeA1 HIS 269 HA -0.07 0.07 0.48 -0.75 4.63 4.36 1pmeA1 HIS 269 HB2 -0.05 0.01 0.12 -0.04 3.26 3.31 1pmeA1 HIS 269 HB3 -0.04 -0.05 0.12 -0.04 3.20 3.18 1pmeA1 HIS 269 HD2 -0.06 0.02 0.02 -0.04 6.97 6.90 1pmeA1 HIS 269 HE1 -0.04 -0.05 -0.11 -0.04 7.75 7.50 1pmeA1 LYS 270 H -0.38 0.14 0.24 -0.55 8.42 7.86 1pmeA1 LYS 270 HA -0.24 0.14 0.85 -0.75 4.32 4.32 1pmeA1 LYS 270 HB2 -0.19 -0.11 0.04 -0.04 1.87 1.56 1pmeA1 LYS 270 HB3 -0.16 0.13 0.03 -0.04 1.79 1.76 1pmeA1 LYS 270 HG2 -0.11 -0.02 -0.15 -0.04 1.46 1.14 1pmeA1 LYS 270 HG3 -0.13 0.19 -0.12 -0.04 1.46 1.35 1pmeA1 LYS 270 HD2 -0.10 -0.00 -0.21 -0.04 1.69 1.33 1pmeA1 LYS 270 HD3 -0.09 0.02 -0.22 -0.04 1.68 1.35 1pmeA1 LYS 270 HE2 -0.08 0.04 -0.08 -0.04 2.99 2.82 1pmeA1 LYS 270 HE3 -0.09 -0.02 -0.09 -0.04 2.99 2.75 1pmeA1 ASN 271 H -0.21 0.16 0.11 -0.55 8.53 8.04 1pmeA1 ASN 271 HA -0.22 0.09 0.81 -0.75 4.76 4.69 1pmeA1 ASN 271 HB2 -0.10 -0.02 0.08 -0.04 2.88 2.80 1pmeA1 ASN 271 HB3 -0.08 0.14 -0.03 -0.04 2.79 2.79 1pmeA1 ASN 271 HD21 0.15 -0.03 -0.04 -0.04 7.03 7.06 1pmeA1 ASN 271 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1pmeA1 LYS 272 H -0.09 0.01 0.09 -0.55 8.42 7.88 1pmeA1 LYS 272 HA -0.15 0.24 0.17 -0.75 4.32 3.82 1pmeA1 LYS 272 HB2 -0.09 0.03 0.08 -0.04 1.87 1.85 1pmeA1 LYS 272 HB3 -0.12 -0.17 -0.00 -0.04 1.79 1.46 1pmeA1 LYS 272 HG2 -0.34 0.22 -0.00 -0.04 1.46 1.29 1pmeA1 LYS 272 HG3 -0.17 0.10 0.17 -0.04 1.46 1.52 1pmeA1 LYS 272 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 1pmeA1 LYS 272 HD3 -0.18 -0.15 -0.08 -0.04 1.68 1.22 1pmeA1 LYS 272 HE2 -0.06 0.02 0.06 -0.04 2.99 2.97 1pmeA1 LYS 272 HE3 -0.05 -0.14 0.02 -0.04 2.99 2.77 1pmeA1 VAL 273 H -0.24 0.74 0.28 -0.55 8.24 8.47 1pmeA1 VAL 273 HA -0.16 0.08 0.74 -0.75 4.13 4.04 1pmeA1 VAL 273 HB -0.26 -0.03 0.20 -0.04 2.12 1.99 1pmeA1 VAL 273 HG13 -0.17 -0.01 -0.05 -0.04 0.97 0.70 1pmeA1 VAL 273 HG23 -0.13 0.04 0.10 -0.04 0.95 0.92 1pmeA1 PRO 274 HA -0.24 0.05 0.47 -0.51 4.44 4.21 1pmeA1 PRO 274 HB2 -0.05 -0.12 0.03 -0.04 2.28 2.10 1pmeA1 PRO 274 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 1pmeA1 PRO 274 HG2 -0.06 0.03 0.06 -0.04 2.03 2.02 1pmeA1 PRO 274 HG3 -0.08 0.09 0.03 -0.04 2.03 2.02 1pmeA1 PRO 274 HD2 -0.11 0.05 0.18 -0.04 3.68 3.76 1pmeA1 PRO 274 HD3 -0.12 0.33 0.27 -0.04 3.65 4.10 1pmeA1 TRP 275 H -0.12 0.17 0.17 -0.55 7.97 7.65 1pmeA1 TRP 275 HA 0.06 0.17 0.39 -0.75 4.62 4.49 1pmeA1 TRP 275 HB2 0.05 -0.07 0.10 -0.04 3.23 3.27 1pmeA1 TRP 275 HB3 0.13 0.01 0.03 -0.04 3.23 3.36 1pmeA1 TRP 275 HD1 0.03 -0.06 0.05 -0.04 7.22 7.20 1pmeA1 TRP 275 HE1 0.04 0.00 0.03 -0.04 10.20 10.24 1pmeA1 TRP 275 HE3 0.28 -0.05 -0.01 -0.04 7.59 7.77 1pmeA1 TRP 275 HZ2 0.07 0.11 -0.00 -0.04 7.44 7.58 1pmeA1 TRP 275 HZ3 0.10 0.00 -0.05 -0.04 7.13 7.14 1pmeA1 TRP 275 HH2 0.12 0.02 -0.04 -0.04 7.19 7.25 1pmeA1 ASN 276 H 0.19 0.07 -0.15 -0.55 8.53 8.08 1pmeA1 ASN 276 HA 0.16 0.24 0.28 -0.75 4.76 4.69 1pmeA1 ASN 276 HB2 0.08 0.08 0.05 -0.04 2.88 3.04 1pmeA1 ASN 276 HB3 0.11 -0.06 0.04 -0.04 2.79 2.84 1pmeA1 ASN 276 HD21 0.03 -0.00 -0.09 -0.04 7.03 6.92 1pmeA1 ASN 276 HD22 0.04 0.03 -0.07 -0.04 7.74 7.70 1pmeA1 ARG 277 H 0.02 0.17 -0.71 -0.55 8.46 7.38 1pmeA1 ARG 277 HA -0.01 0.09 0.56 -0.75 4.34 4.23 1pmeA1 ARG 277 HB2 -0.05 -0.13 0.04 -0.04 1.90 1.72 1pmeA1 ARG 277 HB3 -0.09 0.12 -0.05 -0.04 1.80 1.74 1pmeA1 ARG 277 HG2 -0.05 0.02 0.03 -0.04 1.67 1.64 1pmeA1 ARG 277 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 1pmeA1 ARG 277 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 1pmeA1 ARG 277 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 1pmeA1 LEU 278 H -0.08 0.30 -0.10 -0.55 8.37 7.95 1pmeA1 LEU 278 HA -0.27 0.07 0.48 -0.75 4.35 3.87 1pmeA1 LEU 278 HB2 -0.20 0.03 0.12 -0.04 1.64 1.54 1pmeA1 LEU 278 HB3 -1.21 -0.01 -0.12 -0.04 1.64 0.26 1pmeA1 LEU 278 HG -0.24 -0.01 -0.05 -0.04 1.64 1.29 1pmeA1 LEU 278 HD13 -0.17 -0.00 -0.05 -0.04 0.93 0.66 1pmeA1 LEU 278 HD23 -0.33 0.00 0.02 -0.04 0.89 0.54 1pmeA1 PHE 279 H 0.07 0.47 -0.23 -0.55 8.34 8.10 1pmeA1 PHE 279 HA 0.03 0.20 0.68 -0.75 4.62 4.77 1pmeA1 PHE 279 HB2 0.05 -0.05 0.14 -0.04 3.15 3.24 1pmeA1 PHE 279 HB3 0.01 -0.06 0.05 -0.04 3.06 3.01 1pmeA1 PHE 279 HD2 0.10 0.02 -0.07 -0.04 7.28 7.30 1pmeA1 PHE 279 HE2 0.14 0.01 -0.05 -0.04 7.38 7.44 1pmeA1 PHE 279 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 1pmeA1 PRO 280 HA 0.07 0.21 0.51 -0.51 4.44 4.72 1pmeA1 PRO 280 HB2 0.03 -0.05 0.05 -0.04 2.28 2.28 1pmeA1 PRO 280 HB3 0.03 0.10 0.11 -0.04 2.02 2.21 1pmeA1 PRO 280 HG2 0.05 -0.03 -0.02 -0.04 2.03 2.00 1pmeA1 PRO 280 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 1pmeA1 PRO 280 HD2 0.07 0.14 0.01 -0.04 3.68 3.86 1pmeA1 PRO 280 HD3 0.00 0.31 -0.35 -0.04 3.65 3.57 1pmeA1 ASN 281 H 0.11 0.11 -0.35 -0.55 8.53 7.85 1pmeA1 ASN 281 HA 0.05 0.20 0.86 -0.75 4.76 5.12 1pmeA1 ASN 281 HB2 0.06 -0.03 0.12 -0.04 2.88 2.99 1pmeA1 ASN 281 HB3 0.05 0.00 0.01 -0.04 2.79 2.81 1pmeA1 ASN 281 HD21 0.10 0.07 -0.00 -0.04 7.03 7.15 1pmeA1 ASN 281 HD22 0.06 -0.04 -0.02 -0.04 7.74 7.70 1pmeA1 ALA 282 H 0.09 0.31 -0.23 -0.55 8.40 8.02 1pmeA1 ALA 282 HA 0.00 0.09 0.58 -0.75 4.34 4.25 1pmeA1 ALA 282 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1pmeA1 ASP 283 H -0.04 0.10 0.16 -0.55 8.40 8.08 1pmeA1 ASP 283 HA 0.03 0.13 0.49 -0.75 4.63 4.53 1pmeA1 ASP 283 HB2 0.10 0.10 0.17 -0.04 2.71 3.04 1pmeA1 ASP 283 HB3 -0.06 -0.13 0.14 -0.04 2.70 2.61 1pmeA1 SER 284 H 0.03 0.21 0.19 -0.55 8.46 8.34 1pmeA1 SER 284 HA 0.01 0.15 0.35 -0.75 4.49 4.25 1pmeA1 SER 284 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 1pmeA1 SER 284 HB3 0.03 0.12 0.12 -0.04 3.93 4.16 1pmeA1 LYS 285 H 0.04 0.12 -0.13 -0.55 8.42 7.89 1pmeA1 LYS 285 HA 0.10 0.12 0.45 -0.75 4.32 4.23 1pmeA1 LYS 285 HB2 0.26 0.03 -0.01 -0.04 1.87 2.11 1pmeA1 LYS 285 HB3 0.27 -0.03 -0.05 -0.04 1.79 1.94 1pmeA1 LYS 285 HG2 0.08 0.04 -0.02 -0.04 1.46 1.51 1pmeA1 LYS 285 HG3 0.08 -0.06 0.02 -0.04 1.46 1.47 1pmeA1 LYS 285 HD2 0.13 0.04 -0.08 -0.04 1.69 1.75 1pmeA1 LYS 285 HD3 0.10 -0.02 -0.24 -0.04 1.68 1.48 1pmeA1 LYS 285 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1pmeA1 LYS 285 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1pmeA1 ALA 286 H -0.28 0.13 -0.39 -0.55 8.40 7.31 1pmeA1 ALA 286 HA -1.10 0.08 0.43 -0.75 4.34 2.99 1pmeA1 ALA 286 HB3 -0.77 0.07 0.06 -0.04 1.41 0.72 1pmeA1 LEU 287 H -0.21 0.41 -0.21 -0.55 8.37 7.82 1pmeA1 LEU 287 HA -0.38 0.08 0.40 -0.75 4.35 3.69 1pmeA1 LEU 287 HB2 -0.02 0.11 0.05 -0.04 1.64 1.74 1pmeA1 LEU 287 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 1pmeA1 LEU 287 HG -0.08 0.11 -0.11 -0.04 1.64 1.51 1pmeA1 LEU 287 HD13 0.14 0.01 -0.23 -0.04 0.93 0.81 1pmeA1 LEU 287 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 1pmeA1 ASP 288 H -0.10 0.31 -0.32 -0.55 8.40 7.73 1pmeA1 ASP 288 HA -0.01 0.07 0.49 -0.75 4.63 4.42 1pmeA1 ASP 288 HB2 0.07 0.06 0.11 -0.04 2.71 2.91 1pmeA1 ASP 288 HB3 0.19 0.07 0.12 -0.04 2.70 3.05 1pmeA1 LEU 289 H -0.35 0.41 -0.20 -0.55 8.37 7.67 1pmeA1 LEU 289 HA -0.43 0.04 0.46 -0.75 4.35 3.67 1pmeA1 LEU 289 HB2 -1.28 -0.04 0.10 -0.04 1.64 0.38 1pmeA1 LEU 289 HB3 -0.49 0.11 0.14 -0.04 1.64 1.35 1pmeA1 LEU 289 HG -0.26 0.01 -0.16 -0.04 1.64 1.18 1pmeA1 LEU 289 HD13 -0.23 -0.02 0.03 -0.04 0.93 0.66 1pmeA1 LEU 289 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1pmeA1 LEU 290 H -0.45 0.47 -0.20 -0.55 8.37 7.65 1pmeA1 LEU 290 HA -0.43 0.02 0.38 -0.75 4.35 3.56 1pmeA1 LEU 290 HB2 -0.55 0.04 0.07 -0.04 1.64 1.16 1pmeA1 LEU 290 HB3 -0.81 0.06 0.14 -0.04 1.64 0.98 1pmeA1 LEU 290 HG -1.37 0.02 -0.17 -0.04 1.64 0.07 1pmeA1 LEU 290 HD13 -0.46 -0.04 0.05 -0.04 0.93 0.43 1pmeA1 LEU 290 HD23 -0.62 -0.01 -0.05 -0.04 0.89 0.17 1pmeA1 ASP 291 H -0.50 0.40 -0.36 -0.55 8.40 7.40 1pmeA1 ASP 291 HA -0.11 0.08 0.36 -0.75 4.63 4.20 1pmeA1 ASP 291 HB2 -0.07 0.03 0.14 -0.04 2.71 2.76 1pmeA1 ASP 291 HB3 -0.01 0.15 0.15 -0.04 2.70 2.94 1pmeA1 LYS 292 H -0.11 0.32 -0.29 -0.55 8.42 7.79 1pmeA1 LYS 292 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1pmeA1 LYS 292 HB2 -0.06 0.09 0.13 -0.04 1.87 2.00 1pmeA1 LYS 292 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 1pmeA1 LYS 292 HG2 0.07 -0.02 0.02 -0.04 1.46 1.48 1pmeA1 LYS 292 HG3 0.05 0.10 0.05 -0.04 1.46 1.62 1pmeA1 LYS 292 HD2 0.16 0.00 -0.08 -0.04 1.69 1.73 1pmeA1 LYS 292 HD3 0.12 -0.04 -0.03 -0.04 1.68 1.69 1pmeA1 LYS 292 HE2 0.12 -0.03 -0.04 -0.04 2.99 3.00 1pmeA1 LYS 292 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1pmeA1 MET 293 H -0.15 0.37 -0.32 -0.55 8.47 7.82 1pmeA1 MET 293 HA 0.00 0.04 0.66 -0.75 4.52 4.46 1pmeA1 MET 293 HB2 -0.22 0.06 0.10 -0.04 2.15 2.05 1pmeA1 MET 293 HB3 -0.11 0.07 0.04 -0.04 2.03 1.98 1pmeA1 MET 293 HG2 -0.06 -0.08 -0.10 -0.04 2.63 2.36 1pmeA1 MET 293 HG3 -0.16 0.30 -0.01 -0.04 2.56 2.65 1pmeA1 MET 293 HE3 -0.20 0.01 -0.16 -0.04 2.10 1.71 1pmeA1 LEU 294 H -0.16 0.54 -0.15 -0.55 8.37 8.06 1pmeA1 LEU 294 HA -0.51 0.13 0.75 -0.75 4.35 3.95 1pmeA1 LEU 294 HB2 -0.09 0.09 0.13 -0.04 1.64 1.73 1pmeA1 LEU 294 HB3 -0.05 -0.05 0.14 -0.04 1.64 1.64 1pmeA1 LEU 294 HG -0.45 -0.01 -0.06 -0.04 1.64 1.08 1pmeA1 LEU 294 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1pmeA1 LEU 294 HD23 -1.30 -0.00 -0.13 -0.04 0.89 -0.58 1pmeA1 THR 295 H 0.26 0.24 -0.68 -0.55 8.28 7.55 1pmeA1 THR 295 HA 0.32 0.10 0.66 -0.75 4.39 4.71 1pmeA1 THR 295 HB 0.20 0.00 -0.07 -0.04 4.32 4.41 1pmeA1 THR 295 HG23 0.19 -0.07 -0.19 -0.04 1.22 1.12 1pmeA1 PHE 296 H 0.42 0.17 0.09 -0.55 8.34 8.47 1pmeA1 PHE 296 HA 0.11 0.08 0.28 -0.75 4.62 4.34 1pmeA1 PHE 296 HB2 0.11 0.13 0.06 -0.04 3.15 3.42 1pmeA1 PHE 296 HB3 0.09 -0.11 0.10 -0.04 3.06 3.10 1pmeA1 PHE 296 HD2 0.00 -0.02 -0.13 -0.04 7.28 7.09 1pmeA1 PHE 296 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 1pmeA1 PHE 296 HZ -0.02 0.02 -0.11 -0.04 7.32 7.17 1pmeA1 ASN 297 H 0.27 0.06 -0.17 -0.55 8.53 8.14 1pmeA1 ASN 297 HA -0.02 0.17 0.56 -0.75 4.76 4.72 1pmeA1 ASN 297 HB2 0.25 0.01 0.06 -0.04 2.88 3.16 1pmeA1 ASN 297 HB3 0.17 -0.02 0.09 -0.04 2.79 2.98 1pmeA1 ASN 297 HD21 0.05 0.07 -0.05 -0.04 7.03 7.06 1pmeA1 ASN 297 HD22 0.12 -0.02 -0.06 -0.04 7.74 7.73 1pmeA1 PRO 298 HA -0.00 0.17 0.41 -0.51 4.44 4.51 1pmeA1 PRO 298 HB2 -0.22 -0.02 -0.02 -0.04 2.28 1.98 1pmeA1 PRO 298 HB3 -0.15 0.01 0.08 -0.04 2.02 1.92 1pmeA1 PRO 298 HG2 -0.24 0.00 0.09 -0.04 2.03 1.84 1pmeA1 PRO 298 HG3 -0.18 0.02 0.07 -0.04 2.03 1.90 1pmeA1 PRO 298 HD2 -0.07 0.07 0.29 -0.04 3.68 3.93 1pmeA1 PRO 298 HD3 -0.27 0.29 0.27 -0.04 3.65 3.90 1pmeA1 HIS 299 H 0.22 0.08 -0.25 -0.55 8.41 7.91 1pmeA1 HIS 299 HA 0.03 0.10 0.45 -0.75 4.63 4.46 1pmeA1 HIS 299 HB2 0.04 -0.01 -0.03 -0.04 3.26 3.22 1pmeA1 HIS 299 HB3 0.03 0.04 0.03 -0.04 3.20 3.26 1pmeA1 HIS 299 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1pmeA1 HIS 299 HE1 0.01 0.07 0.02 -0.04 7.75 7.81 1pmeA1 LYS 300 H 0.15 0.10 -0.32 -0.55 8.42 7.80 1pmeA1 LYS 300 HA 0.10 0.15 0.65 -0.75 4.32 4.47 1pmeA1 LYS 300 HB2 0.13 0.03 -0.02 -0.04 1.87 1.98 1pmeA1 LYS 300 HB3 0.11 0.00 0.06 -0.04 1.79 1.92 1pmeA1 LYS 300 HG2 0.09 0.04 -0.08 -0.04 1.46 1.47 1pmeA1 LYS 300 HG3 0.12 -0.10 -0.09 -0.04 1.46 1.34 1pmeA1 LYS 300 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.72 1pmeA1 LYS 300 HD3 0.09 0.03 -0.02 -0.04 1.68 1.73 1pmeA1 LYS 300 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 1pmeA1 LYS 300 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 1pmeA1 ARG 301 H 0.10 0.08 -0.39 -0.55 8.46 7.69 1pmeA1 ARG 301 HA 0.12 0.10 0.48 -0.75 4.34 4.28 1pmeA1 ARG 301 HB2 0.12 0.02 0.06 -0.04 1.90 2.06 1pmeA1 ARG 301 HB3 0.09 -0.04 0.07 -0.04 1.80 1.88 1pmeA1 ARG 301 HG2 0.12 0.04 0.04 -0.04 1.67 1.83 1pmeA1 ARG 301 HG3 0.17 0.00 0.07 -0.04 1.67 1.87 1pmeA1 ARG 301 HD2 0.17 -0.14 0.10 -0.04 3.22 3.31 1pmeA1 ARG 301 HD3 0.31 0.06 0.04 -0.04 3.22 3.60 1pmeA1 ILE 302 H 0.07 0.50 0.23 -0.55 8.25 8.51 1pmeA1 ILE 302 HA 0.06 0.01 0.36 -0.75 4.18 3.86 1pmeA1 ILE 302 HB 0.04 0.05 0.05 -0.04 1.89 1.99 1pmeA1 ILE 302 HG12 0.04 0.04 -0.11 -0.04 1.49 1.42 1pmeA1 ILE 302 HG13 0.05 -0.04 0.02 -0.04 1.21 1.20 1pmeA1 ILE 302 HG23 0.01 0.01 -0.26 -0.04 0.93 0.64 1pmeA1 ILE 302 HD13 0.06 0.02 -0.22 -0.04 0.88 0.69 1pmeA1 GLU 303 H 0.05 0.06 0.17 -0.55 8.60 8.34 1pmeA1 GLU 303 HA 0.08 0.20 0.75 -0.75 4.29 4.57 1pmeA1 GLU 303 HB2 0.06 -0.12 0.08 -0.04 2.09 2.07 1pmeA1 GLU 303 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 1pmeA1 GLU 303 HG2 0.06 0.22 -0.11 -0.04 2.34 2.46 1pmeA1 GLU 303 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 1pmeA1 VAL 304 H 0.12 0.19 0.12 -0.55 8.24 8.12 1pmeA1 VAL 304 HA 0.02 0.09 0.28 -0.75 4.13 3.77 1pmeA1 VAL 304 HB 0.03 0.01 0.06 -0.04 2.12 2.17 1pmeA1 VAL 304 HG13 0.08 0.02 -0.00 -0.04 0.97 1.03 1pmeA1 VAL 304 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.77 1pmeA1 GLU 305 H 0.07 0.09 -0.17 -0.55 8.60 8.04 1pmeA1 GLU 305 HA 0.07 0.17 0.51 -0.75 4.29 4.29 1pmeA1 GLU 305 HB2 0.07 -0.03 0.04 -0.04 2.09 2.13 1pmeA1 GLU 305 HB3 0.10 0.06 0.03 -0.04 1.99 2.13 1pmeA1 GLU 305 HG2 0.09 0.10 0.01 -0.04 2.34 2.49 1pmeA1 GLU 305 HG3 0.07 -0.08 -0.01 -0.04 2.34 2.28 1pmeA1 GLN 306 H 0.04 0.13 -0.25 -0.55 8.47 7.84 1pmeA1 GLN 306 HA 0.02 0.11 0.41 -0.75 4.36 4.14 1pmeA1 GLN 306 HB2 0.04 0.08 0.08 -0.04 2.15 2.31 1pmeA1 GLN 306 HB3 0.04 0.04 -0.00 -0.04 2.02 2.06 1pmeA1 GLN 306 HG2 0.04 0.05 0.01 -0.04 2.40 2.47 1pmeA1 GLN 306 HG3 0.05 -0.10 0.06 -0.04 2.39 2.36 1pmeA1 GLN 306 HE21 0.05 0.08 -0.01 -0.04 6.97 7.05 1pmeA1 GLN 306 HE22 0.05 0.01 -0.00 -0.04 7.69 7.70 1pmeA1 ALA 307 H 0.02 0.50 -0.17 -0.55 8.40 8.21 1pmeA1 ALA 307 HA 0.02 0.01 0.34 -0.75 4.34 3.95 1pmeA1 ALA 307 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.38 1pmeA1 LEU 308 H -0.00 0.36 -0.29 -0.55 8.37 7.90 1pmeA1 LEU 308 HA 0.06 0.03 0.36 -0.75 4.35 4.05 1pmeA1 LEU 308 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 1pmeA1 LEU 308 HB3 0.22 -0.04 -0.05 -0.04 1.64 1.73 1pmeA1 LEU 308 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 1pmeA1 LEU 308 HD13 0.07 0.01 -0.13 -0.04 0.93 0.83 1pmeA1 LEU 308 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 1pmeA1 ALA 309 H -0.20 0.25 -0.49 -0.55 8.40 7.41 1pmeA1 ALA 309 HA -1.27 0.08 0.48 -0.75 4.34 2.87 1pmeA1 ALA 309 HB3 -0.21 -0.01 0.09 -0.04 1.41 1.24 1pmeA1 HIS 310 H 0.00 0.32 -0.61 -0.55 8.41 7.58 1pmeA1 HIS 310 HA -0.04 0.11 0.54 -0.75 4.63 4.49 1pmeA1 HIS 310 HB2 -0.02 0.10 0.11 -0.04 3.26 3.41 1pmeA1 HIS 310 HB3 0.02 0.02 0.09 -0.04 3.20 3.29 1pmeA1 HIS 310 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.92 1pmeA1 HIS 310 HE1 0.00 0.03 0.09 -0.04 7.75 7.84 1pmeA1 PRO 311 HA -0.01 0.09 0.32 -0.51 4.44 4.33 1pmeA1 PRO 311 HB2 -0.08 -0.04 0.05 -0.04 2.28 2.17 1pmeA1 PRO 311 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1pmeA1 PRO 311 HG2 -0.20 0.02 0.09 -0.04 2.03 1.90 1pmeA1 PRO 311 HG3 -0.11 0.09 0.11 -0.04 2.03 2.08 1pmeA1 PRO 311 HD2 -1.17 0.05 0.19 -0.04 3.68 2.72 1pmeA1 PRO 311 HD3 -0.32 0.24 0.27 -0.04 3.65 3.80 1pmeA1 TYR 312 H 0.68 0.11 -0.53 -0.55 8.29 8.00 1pmeA1 TYR 312 HA 0.08 -0.00 0.34 -0.75 4.56 4.22 1pmeA1 TYR 312 HB2 0.12 -0.01 -0.23 -0.04 3.06 2.89 1pmeA1 TYR 312 HB3 0.07 0.10 -0.06 -0.04 2.98 3.04 1pmeA1 TYR 312 HD2 -0.00 0.00 -0.08 -0.04 7.15 7.02 1pmeA1 TYR 312 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.76 1pmeA1 LEU 313 H 0.14 0.62 -0.15 -0.55 8.37 8.43 1pmeA1 LEU 313 HA -0.06 0.14 0.84 -0.75 4.35 4.50 1pmeA1 LEU 313 HB2 0.11 0.29 0.10 -0.04 1.64 2.10 1pmeA1 LEU 313 HB3 0.20 -0.07 0.17 -0.04 1.64 1.90 1pmeA1 LEU 313 HG 0.16 -0.12 -0.14 -0.04 1.64 1.50 1pmeA1 LEU 313 HD13 0.16 0.05 -0.08 -0.04 0.93 1.02 1pmeA1 LEU 313 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1pmeA1 GLU 314 H 0.00 0.36 -0.38 -0.55 8.60 8.04 1pmeA1 GLU 314 HA 0.08 0.10 0.28 -0.75 4.29 4.00 1pmeA1 GLU 314 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 1pmeA1 GLU 314 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 1pmeA1 GLU 314 HG2 -0.03 0.04 0.04 -0.04 2.34 2.34 1pmeA1 GLU 314 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.08 1pmeA1 GLN 315 H -0.15 0.10 -0.38 -0.55 8.47 7.49 1pmeA1 GLN 315 HA -0.21 0.09 0.42 -0.75 4.36 3.90 1pmeA1 GLN 315 HB2 -0.26 -0.04 0.04 -0.04 2.15 1.85 1pmeA1 GLN 315 HB3 -0.55 0.01 -0.02 -0.04 2.02 1.42 1pmeA1 GLN 315 HG2 -0.77 0.05 -0.05 -0.04 2.40 1.59 1pmeA1 GLN 315 HG3 -0.32 -0.00 0.06 -0.04 2.39 2.09 1pmeA1 GLN 315 HE21 -0.17 -0.05 -0.00 -0.04 6.97 6.71 1pmeA1 GLN 315 HE22 -0.19 0.00 0.00 -0.04 7.69 7.46 1pmeA1 TYR 316 H -0.12 0.36 -0.28 -0.55 8.29 7.70 1pmeA1 TYR 316 HA -0.26 0.19 0.90 -0.75 4.56 4.64 1pmeA1 TYR 316 HB2 -0.73 0.06 0.05 -0.04 3.06 2.39 1pmeA1 TYR 316 HB3 -1.70 -0.02 0.01 -0.04 2.98 1.23 1pmeA1 TYR 316 HD2 -0.20 0.03 -0.05 -0.04 7.15 6.89 1pmeA1 TYR 316 HE2 -0.15 -0.03 -0.09 -0.04 6.85 6.54 1pmeA1 TYR 317 H 0.12 0.31 0.06 -0.55 8.29 8.24 1pmeA1 TYR 317 HA 0.19 -0.05 0.33 -0.75 4.56 4.28 1pmeA1 TYR 317 HB2 0.10 0.18 0.00 -0.04 3.06 3.30 1pmeA1 TYR 317 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 1pmeA1 TYR 317 HD2 0.11 -0.01 -0.11 -0.04 7.15 7.09 1pmeA1 TYR 317 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.77 1pmeA1 ASP 318 H 0.04 0.16 -0.07 -0.55 8.40 7.98 1pmeA1 ASP 318 HA -0.24 0.10 0.56 -0.75 4.63 4.29 1pmeA1 ASP 318 HB2 -0.03 0.20 -0.21 -0.04 2.71 2.62 1pmeA1 ASP 318 HB3 0.04 0.05 0.09 -0.04 2.70 2.83 1pmeA1 PRO 319 HA -0.01 0.13 0.46 -0.51 4.44 4.50 1pmeA1 PRO 319 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.26 1pmeA1 PRO 319 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 1pmeA1 PRO 319 HG2 -0.14 -0.01 0.04 -0.04 2.03 1.89 1pmeA1 PRO 319 HG3 -0.19 0.06 0.03 -0.04 2.03 1.89 1pmeA1 PRO 319 HD2 -0.43 0.15 0.12 -0.04 3.68 3.48 1pmeA1 PRO 319 HD3 -1.45 0.15 0.00 -0.04 3.65 2.32 1pmeA1 SER 320 H -0.07 0.10 -0.32 -0.55 8.46 7.62 1pmeA1 SER 320 HA 0.00 0.13 0.48 -0.75 4.49 4.35 1pmeA1 SER 320 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 1pmeA1 SER 320 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1pmeA1 ASP 321 H 0.01 0.46 -0.40 -0.55 8.40 7.92 1pmeA1 ASP 321 HA 0.03 0.16 0.81 -0.75 4.63 4.88 1pmeA1 ASP 321 HB2 0.03 -0.08 -0.02 -0.04 2.71 2.59 1pmeA1 ASP 321 HB3 0.07 0.10 0.11 -0.04 2.70 2.94 1pmeA1 GLU 322 H 0.06 0.29 -0.49 -0.55 8.60 7.92 1pmeA1 GLU 322 HA 0.11 0.12 0.74 -0.75 4.29 4.51 1pmeA1 GLU 322 HB2 0.09 -0.02 0.18 -0.04 2.09 2.30 1pmeA1 GLU 322 HB3 0.10 -0.02 0.12 -0.04 1.99 2.15 1pmeA1 GLU 322 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.36 1pmeA1 GLU 322 HG3 0.18 0.13 -0.33 -0.04 2.34 2.28 1pmeA1 PRO 323 HA 0.11 0.02 0.38 -0.51 4.44 4.44 1pmeA1 PRO 323 HB2 0.31 -0.00 -0.03 -0.04 2.28 2.51 1pmeA1 PRO 323 HB3 0.14 0.05 0.08 -0.04 2.02 2.26 1pmeA1 PRO 323 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 1pmeA1 PRO 323 HG3 0.05 0.05 -0.04 -0.04 2.03 2.05 1pmeA1 PRO 323 HD2 0.24 0.06 0.08 -0.04 3.68 4.02 1pmeA1 PRO 323 HD3 0.07 0.28 -0.49 -0.04 3.65 3.48 1pmeA1 ILE 324 H 0.09 0.15 0.19 -0.55 8.25 8.13 1pmeA1 ILE 324 HA -0.05 0.16 0.85 -0.75 4.18 4.39 1pmeA1 ILE 324 HB -0.08 0.01 0.11 -0.04 1.89 1.89 1pmeA1 ILE 324 HG12 0.02 -0.04 0.05 -0.04 1.49 1.47 1pmeA1 ILE 324 HG13 -0.01 0.04 -0.19 -0.04 1.21 1.01 1pmeA1 ILE 324 HG23 0.01 0.02 -0.08 -0.04 0.93 0.85 1pmeA1 ILE 324 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 1pmeA1 ALA 325 H -0.44 0.13 0.05 -0.55 8.40 7.59 1pmeA1 ALA 325 HA -0.36 0.05 0.46 -0.75 4.34 3.74 1pmeA1 ALA 325 HB3 -0.54 0.04 -0.14 -0.04 1.41 0.72 1pmeA1 GLU 326 H -0.01 0.14 0.17 -0.55 8.60 8.36 1pmeA1 GLU 326 HA -0.01 0.05 0.35 -0.75 4.29 3.93 1pmeA1 GLU 326 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1pmeA1 GLU 326 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1pmeA1 GLU 326 HG2 0.06 -0.00 0.18 -0.04 2.34 2.54 1pmeA1 GLU 326 HG3 0.06 0.04 0.10 -0.04 2.34 2.49 1pmeA1 ALA 327 H -0.04 0.08 -0.13 -0.55 8.40 7.76 1pmeA1 ALA 327 HA -0.05 0.24 0.92 -0.75 4.34 4.69 1pmeA1 ALA 327 HB3 -0.07 0.00 -0.01 -0.04 1.41 1.29 1pmeA1 PRO 328 HA 0.04 0.02 0.56 -0.51 4.44 4.55 1pmeA1 PRO 328 HB2 0.03 0.10 -0.12 -0.04 2.28 2.25 1pmeA1 PRO 328 HB3 0.00 0.15 0.11 -0.04 2.02 2.24 1pmeA1 PRO 328 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.01 1pmeA1 PRO 328 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1pmeA1 PRO 328 HD2 -0.04 0.08 0.24 -0.04 3.68 3.93 1pmeA1 PRO 328 HD3 -0.04 0.25 -0.04 -0.04 3.65 3.78 1pmeA1 PHE 329 H 0.30 0.56 0.16 -0.55 8.34 8.81 1pmeA1 PHE 329 HA 0.02 0.13 0.40 -0.75 4.62 4.41 1pmeA1 PHE 329 HB2 0.05 0.18 0.10 -0.04 3.15 3.44 1pmeA1 PHE 329 HB3 0.01 -0.06 0.06 -0.04 3.06 3.02 1pmeA1 PHE 329 HD2 0.09 -0.00 0.01 -0.04 7.28 7.33 1pmeA1 PHE 329 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1pmeA1 PHE 329 HZ -0.11 0.19 -0.23 -0.04 7.32 7.13 1pmeA1 LEU 338 HA 0.00 -0.03 0.20 -0.75 4.35 3.76 1pmeA1 LEU 338 HB2 0.01 -0.00 -0.00 -0.04 1.64 1.60 1pmeA1 LEU 338 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.46 1pmeA1 LEU 338 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1pmeA1 LEU 338 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1pmeA1 LEU 338 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1pmeA1 PRO 339 HA -0.01 0.09 0.49 -0.51 4.44 4.50 1pmeA1 PRO 339 HB2 -0.01 -0.13 0.09 -0.04 2.28 2.19 1pmeA1 PRO 339 HB3 -0.01 0.11 0.15 -0.04 2.02 2.23 1pmeA1 PRO 339 HG2 -0.01 -0.19 0.11 -0.04 2.03 1.90 1pmeA1 PRO 339 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1pmeA1 PRO 339 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 1pmeA1 PRO 339 HD3 -0.00 0.17 0.15 -0.04 3.65 3.93 1pmeA1 LYS 340 H -0.01 0.17 0.19 -0.55 8.42 8.21 1pmeA1 LYS 340 HA 0.01 0.12 0.37 -0.75 4.32 4.07 1pmeA1 LYS 340 HB2 0.00 0.21 -0.08 -0.04 1.87 1.97 1pmeA1 LYS 340 HB3 -0.02 -0.09 -0.04 -0.04 1.79 1.60 1pmeA1 LYS 340 HG2 -0.02 -0.09 0.14 -0.04 1.46 1.46 1pmeA1 LYS 340 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 1pmeA1 LYS 340 HD2 -0.05 0.11 -0.01 -0.04 1.69 1.70 1pmeA1 LYS 340 HD3 -0.07 0.01 -0.15 -0.04 1.68 1.43 1pmeA1 LYS 340 HE2 -0.06 0.08 0.07 -0.04 2.99 3.04 1pmeA1 LYS 340 HE3 -0.04 -0.06 0.08 -0.04 2.99 2.92 1pmeA1 GLU 341 H -0.01 0.05 -0.29 -0.55 8.60 7.80 1pmeA1 GLU 341 HA -0.03 0.14 0.39 -0.75 4.29 4.04 1pmeA1 GLU 341 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.04 1pmeA1 GLU 341 HB3 -0.04 0.05 -0.03 -0.04 1.99 1.93 1pmeA1 GLU 341 HG2 -0.04 0.04 0.01 -0.04 2.34 2.32 1pmeA1 GLU 341 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 1pmeA1 LYS 342 H -0.01 0.18 -0.15 -0.55 8.42 7.88 1pmeA1 LYS 342 HA -0.01 0.06 0.45 -0.75 4.32 4.07 1pmeA1 LYS 342 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1pmeA1 LYS 342 HB3 0.00 0.13 0.02 -0.04 1.79 1.91 1pmeA1 LYS 342 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1pmeA1 LYS 342 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 1pmeA1 LYS 342 HD2 0.00 -0.05 0.09 -0.04 1.69 1.69 1pmeA1 LYS 342 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1pmeA1 LYS 342 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 1pmeA1 LYS 342 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1pmeA1 LEU 343 H 0.02 0.39 -0.36 -0.55 8.37 7.87 1pmeA1 LEU 343 HA 0.04 0.09 0.50 -0.75 4.35 4.22 1pmeA1 LEU 343 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 1pmeA1 LEU 343 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.54 1pmeA1 LEU 343 HG 0.02 0.07 -0.22 -0.04 1.64 1.47 1pmeA1 LEU 343 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1pmeA1 LEU 343 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 1pmeA1 LYS 344 H 0.05 0.51 -0.15 -0.55 8.42 8.27 1pmeA1 LYS 344 HA 0.24 0.04 0.41 -0.75 4.32 4.25 1pmeA1 LYS 344 HB2 0.07 0.03 0.12 -0.04 1.87 2.05 1pmeA1 LYS 344 HB3 -0.06 0.12 0.20 -0.04 1.79 2.01 1pmeA1 LYS 344 HG2 -0.27 -0.06 -0.25 -0.04 1.46 0.84 1pmeA1 LYS 344 HG3 -0.76 -0.03 0.03 -0.04 1.46 0.67 1pmeA1 LYS 344 HD2 -0.30 -0.02 0.02 -0.04 1.69 1.36 1pmeA1 LYS 344 HD3 -0.24 -0.07 -0.02 -0.04 1.68 1.32 1pmeA1 LYS 344 HE2 -0.47 -0.07 0.08 -0.04 2.99 2.49 1pmeA1 LYS 344 HE3 -1.16 -0.01 0.04 -0.04 2.99 1.82 1pmeA1 GLU 345 H 0.00 0.33 -0.34 -0.55 8.60 8.04 1pmeA1 GLU 345 HA -0.02 0.01 0.43 -0.75 4.29 3.95 1pmeA1 GLU 345 HB2 -0.03 0.13 0.16 -0.04 2.09 2.31 1pmeA1 GLU 345 HB3 0.01 0.19 0.11 -0.04 1.99 2.26 1pmeA1 GLU 345 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.27 1pmeA1 GLU 345 HG3 -0.06 -0.05 0.04 -0.04 2.34 2.24 1pmeA1 LEU 346 H 0.05 0.37 -0.28 -0.55 8.37 7.96 1pmeA1 LEU 346 HA 0.06 0.02 0.41 -0.75 4.35 4.09 1pmeA1 LEU 346 HB2 0.05 0.07 0.20 -0.04 1.64 1.92 1pmeA1 LEU 346 HB3 0.05 0.00 -0.04 -0.04 1.64 1.61 1pmeA1 LEU 346 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 1pmeA1 LEU 346 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1pmeA1 LEU 346 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 1pmeA1 ILE 347 H 0.12 0.52 -0.24 -0.55 8.25 8.10 1pmeA1 ILE 347 HA 0.09 0.05 0.41 -0.75 4.18 3.99 1pmeA1 ILE 347 HB 0.29 0.09 0.12 -0.04 1.89 2.34 1pmeA1 ILE 347 HG12 0.09 -0.04 -0.07 -0.04 1.49 1.44 1pmeA1 ILE 347 HG13 0.12 0.11 0.04 -0.04 1.21 1.43 1pmeA1 ILE 347 HG23 0.25 -0.01 -0.20 -0.04 0.93 0.93 1pmeA1 ILE 347 HD13 0.15 0.00 -0.08 -0.04 0.88 0.91 1pmeA1 PHE 348 H 0.21 0.43 -0.32 -0.55 8.34 8.11 1pmeA1 PHE 348 HA 0.01 0.04 0.30 -0.75 4.62 4.22 1pmeA1 PHE 348 HB2 -0.07 0.10 0.11 -0.04 3.15 3.24 1pmeA1 PHE 348 HB3 -0.03 0.14 0.15 -0.04 3.06 3.28 1pmeA1 PHE 348 HD2 -0.04 0.04 -0.15 -0.04 7.28 7.08 1pmeA1 PHE 348 HE2 -0.03 0.05 -0.30 -0.04 7.38 7.06 1pmeA1 PHE 348 HZ -0.02 0.24 -0.06 -0.04 7.32 7.44 1pmeA1 GLU 349 H 0.17 0.52 -0.14 -0.55 8.60 8.61 1pmeA1 GLU 349 HA -0.03 0.00 0.44 -0.75 4.29 3.95 1pmeA1 GLU 349 HB2 0.08 0.11 0.16 -0.04 2.09 2.40 1pmeA1 GLU 349 HB3 0.03 0.01 -0.02 -0.04 1.99 1.96 1pmeA1 GLU 349 HG2 0.04 -0.03 0.01 -0.04 2.34 2.33 1pmeA1 GLU 349 HG3 0.06 -0.04 0.05 -0.04 2.34 2.37 1pmeA1 GLU 350 H 0.04 0.40 -0.41 -0.55 8.60 8.07 1pmeA1 GLU 350 HA 0.01 0.05 0.47 -0.75 4.29 4.06 1pmeA1 GLU 350 HB2 0.04 0.20 0.13 -0.04 2.09 2.42 1pmeA1 GLU 350 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 1pmeA1 GLU 350 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 1pmeA1 GLU 350 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 1pmeA1 THR 351 H -0.02 0.40 -0.30 -0.55 8.28 7.81 1pmeA1 THR 351 HA 0.16 0.15 0.70 -0.75 4.39 4.65 1pmeA1 THR 351 HB 0.04 -0.09 0.04 -0.04 4.32 4.27 1pmeA1 THR 351 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1pmeA1 ALA 352 H -0.12 0.28 -0.44 -0.55 8.40 7.57 1pmeA1 ALA 352 HA -0.23 0.04 0.38 -0.75 4.34 3.78 1pmeA1 ALA 352 HB3 -0.22 0.04 0.09 -0.04 1.41 1.28 1pmeA1 ARG 353 H -0.15 0.24 -0.31 -0.55 8.46 7.69 1pmeA1 ARG 353 HA -0.26 0.04 0.40 -0.75 4.34 3.76 1pmeA1 ARG 353 HB2 -0.33 -0.01 0.10 -0.04 1.90 1.62 1pmeA1 ARG 353 HB3 -0.24 0.00 0.06 -0.04 1.80 1.59 1pmeA1 ARG 353 HG2 -0.99 0.01 -0.19 -0.04 1.67 0.45 1pmeA1 ARG 353 HG3 -0.63 0.02 -0.07 -0.04 1.67 0.95 1pmeA1 ARG 353 HD2 -0.14 -0.06 0.00 -0.04 3.22 2.98 1pmeA1 ARG 353 HD3 -0.04 0.15 0.03 -0.04 3.22 3.32 1pmeA1 PHE 354 H 0.03 0.34 -0.45 -0.55 8.34 7.71 1pmeA1 PHE 354 HA -0.02 0.17 0.76 -0.75 4.62 4.78 1pmeA1 PHE 354 HB2 -0.03 0.19 0.11 -0.04 3.15 3.38 1pmeA1 PHE 354 HB3 -0.00 -0.12 0.23 -0.04 3.06 3.12 1pmeA1 PHE 354 HD2 -0.02 0.04 -0.00 -0.04 7.28 7.26 1pmeA1 PHE 354 HE2 -0.02 0.10 -0.14 -0.04 7.38 7.29 1pmeA1 PHE 354 HZ -0.02 0.13 -0.08 -0.04 7.32 7.31 1pmeA1 GLN 355 H -0.02 0.35 -0.17 -0.55 8.47 8.09 1pmeA1 GLN 355 HA 0.04 0.16 0.56 -0.75 4.36 4.37 1pmeA1 GLN 355 HB2 -0.06 0.15 0.20 -0.04 2.15 2.40 1pmeA1 GLN 355 HB3 -0.00 -0.17 0.05 -0.04 2.02 1.86 1pmeA1 GLN 355 HG2 -0.07 0.10 0.04 -0.04 2.40 2.43 1pmeA1 GLN 355 HG3 -0.12 -0.01 0.04 -0.04 2.39 2.26 1pmeA1 GLN 355 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 1pmeA1 GLN 355 HE22 0.01 -0.10 0.01 -0.04 7.69 7.58 1pmeA1 PRO 356 HA 0.04 0.05 0.30 -0.51 4.44 4.32 1pmeA1 PRO 356 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1pmeA1 PRO 356 HB3 0.03 0.00 0.08 -0.04 2.02 2.08 1pmeA1 PRO 356 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1pmeA1 PRO 356 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1pmeA1 PRO 356 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1pmeA1 PRO 356 HD3 0.05 0.29 0.30 -0.04 3.65 4.25 1pmeA1 GLY 357 H 0.05 0.13 -0.58 -0.55 8.43 7.50 1pmeA1 GLY 357 HA2 0.07 0.02 0.39 -0.51 4.01 3.99 1pmeA1 GLY 357 HA3 0.14 0.08 0.29 -0.51 4.01 4.00 1pmeA1 TYR 358 H 0.25 0.34 0.03 -0.55 8.29 8.35 1pmeA1 TYR 358 HA -0.02 0.08 0.63 -0.75 4.56 4.50 1pmeA1 TYR 358 HB2 -0.04 0.13 0.08 -0.04 3.06 3.19 1pmeA1 TYR 358 HB3 -0.04 0.03 0.04 -0.04 2.98 2.97 1pmeA1 TYR 358 HD2 -0.03 -0.07 -0.09 -0.04 7.15 6.92 1pmeA1 TYR 358 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 1pmeA1 ARG 359 H 0.09 0.19 -0.42 -0.55 8.46 7.77 1pmeA1 ARG 359 HA 0.04 0.12 0.40 -0.75 4.34 4.14 1pmeA1 ARG 359 HB2 0.05 0.13 -0.11 -0.04 1.90 1.94 1pmeA1 ARG 359 HB3 0.05 -0.09 -0.07 -0.04 1.80 1.64 1pmeA1 ARG 359 HG2 0.02 -0.07 -0.21 -0.04 1.67 1.38 1pmeA1 ARG 359 HG3 0.04 0.02 0.01 -0.04 1.67 1.69 1pmeA1 ARG 359 HD2 0.06 0.12 -0.05 -0.04 3.22 3.31 1pmeA1 ARG 359 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.09 1pmeA1 SER 360 H 0.03 0.44 -0.51 -0.55 8.46 7.89 1pmeA1 SER 360 HA 0.00 0.09 0.43 -0.75 4.49 4.27 1pmeA1 SER 360 HB2 0.00 -0.10 0.06 -0.04 3.95 3.87 1pmeA1 SER 360 HB3 0.01 0.05 0.06 -0.04 3.93 4.01