============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 9 0.840 81.605 32.500 20.179 -99.200 -91.000 HIS 10 0.900 89.671 35.332 21.645 -99.200 -91.000 PHE 24 1.000 81.285 43.502 18.134 -99.200 -91.000 TRP 25 1.040 88.359 43.132 15.799 -99.200 -91.000 TRP6 25 1.020 88.859 45.267 16.688 -99.200 -91.000 TRP 29 1.040 90.130 32.308 18.412 -99.200 -91.000 TRP6 29 1.020 92.158 32.112 17.192 -99.200 -91.000 TYR 35 0.840 83.910 28.163 15.050 -99.200 -91.000 TYR 38 0.840 79.507 40.044 12.905 -99.200 -91.000 TRP 51 1.040 87.461 24.686 11.329 -99.200 -91.000 TRP6 51 1.020 86.488 22.875 12.488 -99.200 -91.000 TRP 53 1.040 86.645 22.035 1.870 -99.200 -91.000 TRP6 53 1.020 85.430 22.173 -0.164 -99.200 -91.000 TRP 59 1.040 68.956 24.502 11.080 -99.200 -91.000 TRP6 59 1.020 70.144 24.272 13.103 -99.200 -91.000 TYR 60 0.840 77.399 25.957 12.793 -99.200 -91.000 TRP 61 1.040 78.592 28.279 8.594 -99.200 -91.000 TRP6 61 1.020 80.254 29.160 10.065 -99.200 -91.000 PHE 75 1.000 81.293 43.898 23.613 -99.200 -91.000 PHE 90 1.000 86.220 56.101 27.555 -99.200 -91.000 PHE 112 1.000 81.572 41.278 29.543 -99.200 -91.000 PHE 119 1.000 84.540 47.559 32.358 -99.200 -91.000 PHE 122 1.000 75.654 37.349 32.190 -99.200 -91.000 TRP 129 1.040 76.648 41.952 32.746 -99.200 -91.000 TRP6 129 1.020 74.423 42.077 31.960 -99.200 -91.000 TRP 133 1.040 87.829 48.759 39.093 -99.200 -91.000 TRP6 133 1.020 87.086 46.503 38.951 -99.200 -91.000 TRP 143 1.040 75.856 46.372 27.939 -99.200 -91.000 TRP6 143 1.020 77.865 45.174 28.300 -99.200 -91.000 PHE 156 1.000 77.211 32.954 22.408 -99.200 -91.000 HIS 168 0.900 81.728 23.310 15.051 -99.200 -91.000 TRP 178 1.040 96.337 17.403 9.723 -99.200 -91.000 TRP6 178 1.020 97.566 19.421 9.891 -99.200 -91.000 PHE 203 1.000 111.037 26.206 9.115 -99.200 -91.000 PHE 205 1.000 104.628 22.957 15.373 -99.200 -91.000 TYR 206 0.840 95.874 21.721 14.615 -99.200 -91.000 PHE 212 1.000 111.756 23.493 20.026 -99.200 -91.000 PHE 214 1.000 118.686 23.360 22.077 -99.200 -91.000 PHE 236 1.000 99.476 26.819 15.602 -99.200 -91.000 HIS 237 0.900 108.966 29.078 12.208 -99.200 -91.000 TRP 239 1.040 112.227 31.372 17.793 -99.200 -91.000 TRP6 239 1.020 110.118 32.156 17.028 -99.200 -91.000 HIS 250 0.900 132.718 19.282 17.747 -99.200 -91.000 HIS 251 0.900 131.554 17.802 22.049 -99.200 -91.000 TYR 252 0.840 125.759 21.758 23.346 -99.200 -91.000 HIS 258 0.900 103.343 17.769 16.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1frtA1 ALA 1 HA 0.04 -0.04 0.18 -0.75 4.34 3.78 1frtA1 ALA 1 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.30 1frtA1 GLU 2 H 0.05 0.11 0.04 -0.55 8.60 8.26 1frtA1 GLU 2 HA 0.03 0.09 0.37 -0.75 4.29 4.03 1frtA1 GLU 2 HB2 0.07 -0.06 0.17 -0.04 2.09 2.23 1frtA1 GLU 2 HB3 0.05 0.00 0.05 -0.04 1.99 2.05 1frtA1 GLU 2 HG2 0.06 -0.02 0.07 -0.04 2.34 2.41 1frtA1 GLU 2 HG3 0.09 -0.02 0.02 -0.04 2.34 2.40 1frtA1 PRO 3 HA 0.02 -0.05 0.21 -0.51 4.44 4.11 1frtA1 PRO 3 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1frtA1 PRO 3 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1frtA1 PRO 3 HG2 0.01 -0.07 0.13 -0.04 2.03 2.06 1frtA1 PRO 3 HG3 0.02 0.23 0.22 -0.04 2.03 2.45 1frtA1 PRO 3 HD2 0.02 -0.01 0.13 -0.04 3.68 3.77 1frtA1 PRO 3 HD3 0.02 0.16 0.39 -0.04 3.65 4.18 1frtA1 ARG 4 H 0.02 0.12 0.13 -0.55 8.46 8.18 1frtA1 ARG 4 HA 0.02 -0.08 0.39 -0.75 4.34 3.92 1frtA1 ARG 4 HB2 0.01 0.03 0.20 -0.04 1.90 2.10 1frtA1 ARG 4 HB3 0.01 0.03 -0.86 -0.04 1.80 0.94 1frtA1 ARG 4 HG2 0.02 0.05 -0.14 -0.04 1.67 1.55 1frtA1 ARG 4 HG3 0.01 -0.19 -0.02 -0.04 1.67 1.44 1frtA1 ARG 4 HD2 0.01 0.17 -0.02 -0.04 3.22 3.34 1frtA1 ARG 4 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 1frtA1 LEU 5 H 0.03 0.30 -0.25 -0.55 8.37 7.91 1frtA1 LEU 5 HA 0.03 0.02 0.37 -0.75 4.35 4.02 1frtA1 LEU 5 HB2 0.05 -0.01 0.07 -0.04 1.64 1.70 1frtA1 LEU 5 HB3 0.05 0.12 0.09 -0.04 1.64 1.86 1frtA1 LEU 5 HG 0.04 0.03 -0.24 -0.04 1.64 1.43 1frtA1 LEU 5 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1frtA1 LEU 5 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.90 1frtA1 PRO 6 HA 0.02 0.25 0.57 -0.51 4.44 4.77 1frtA1 PRO 6 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.22 1frtA1 PRO 6 HB3 0.03 0.02 0.11 -0.04 2.02 2.15 1frtA1 PRO 6 HG2 0.05 -0.07 0.14 -0.04 2.03 2.10 1frtA1 PRO 6 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1frtA1 PRO 6 HD2 0.04 0.02 0.20 -0.04 3.68 3.90 1frtA1 PRO 6 HD3 0.03 0.14 0.23 -0.04 3.65 4.00 1frtA1 LEU 7 H 0.02 0.55 0.41 -0.55 8.37 8.81 1frtA1 LEU 7 HA -0.06 0.31 0.99 -0.75 4.35 4.83 1frtA1 LEU 7 HB2 -0.07 0.04 0.11 -0.04 1.64 1.68 1frtA1 LEU 7 HB3 -0.01 -0.06 0.24 -0.04 1.64 1.77 1frtA1 LEU 7 HG -0.02 -0.05 -0.13 -0.04 1.64 1.40 1frtA1 LEU 7 HD13 -0.21 0.01 -0.05 -0.04 0.93 0.64 1frtA1 LEU 7 HD23 0.01 -0.01 0.00 -0.04 0.89 0.84 1frtA1 MET 8 H 0.02 0.52 0.36 -0.55 8.47 8.82 1frtA1 MET 8 HA 0.14 0.20 1.06 -0.75 4.52 5.16 1frtA1 MET 8 HB2 0.11 0.00 -0.31 -0.04 2.15 1.91 1frtA1 MET 8 HB3 0.20 -0.01 -0.07 -0.04 2.03 2.11 1frtA1 MET 8 HG2 0.15 -0.01 -0.13 -0.04 2.63 2.59 1frtA1 MET 8 HG3 0.21 0.00 -0.05 -0.04 2.56 2.68 1frtA1 MET 8 HE3 0.07 0.04 -0.19 -0.04 2.10 1.98 1frtA1 TYR 9 H 0.36 0.47 0.34 -0.55 8.29 8.91 1frtA1 TYR 9 HA 0.27 0.23 1.15 -0.75 4.56 5.45 1frtA1 TYR 9 HB2 0.21 0.05 0.23 -0.04 3.06 3.51 1frtA1 TYR 9 HB3 0.14 -0.03 -0.02 -0.04 2.98 3.04 1frtA1 TYR 9 HD2 0.20 0.17 -0.01 -0.04 7.15 7.46 1frtA1 TYR 9 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.73 1frtA1 HIS 10 H 0.37 0.60 0.42 -0.55 8.41 9.26 1frtA1 HIS 10 HA 0.05 0.25 1.02 -0.75 4.63 5.19 1frtA1 HIS 10 HB2 0.22 -0.07 0.23 -0.04 3.26 3.60 1frtA1 HIS 10 HB3 0.06 0.01 -0.00 -0.04 3.20 3.22 1frtA1 HIS 10 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 1frtA1 HIS 10 HE1 -0.20 0.01 -0.17 -0.04 7.75 7.35 1frtA1 LEU 11 H -0.06 0.55 0.41 -0.55 8.37 8.73 1frtA1 LEU 11 HA -0.47 0.30 1.16 -0.75 4.35 4.59 1frtA1 LEU 11 HB2 -0.35 -0.09 0.06 -0.04 1.64 1.23 1frtA1 LEU 11 HB3 -0.55 0.03 0.01 -0.04 1.64 1.10 1frtA1 LEU 11 HG 0.01 0.00 -0.29 -0.04 1.64 1.32 1frtA1 LEU 11 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.72 1frtA1 LEU 11 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.66 1frtA1 ALA 12 H -1.04 0.49 0.43 -0.55 8.40 7.73 1frtA1 ALA 12 HA -0.20 0.32 1.02 -0.75 4.34 4.73 1frtA1 ALA 12 HB3 -0.93 -0.01 -0.03 -0.04 1.41 0.40 1frtA1 ALA 13 H 0.03 0.56 0.44 -0.55 8.40 8.88 1frtA1 ALA 13 HA 0.12 0.39 0.88 -0.75 4.34 4.98 1frtA1 ALA 13 HB3 0.37 -0.03 0.01 -0.04 1.41 1.73 1frtA1 VAL 14 H 0.23 0.44 0.28 -0.55 8.24 8.64 1frtA1 VAL 14 HA 0.16 0.23 1.07 -0.75 4.13 4.83 1frtA1 VAL 14 HB 0.15 -0.11 0.03 -0.04 2.12 2.15 1frtA1 VAL 14 HG13 0.23 -0.02 -0.13 -0.04 0.97 1.01 1frtA1 VAL 14 HG23 0.29 0.01 -0.12 -0.04 0.95 1.09 1frtA1 SER 15 H 0.13 0.39 0.33 -0.55 8.46 8.77 1frtA1 SER 15 HA 0.12 0.22 0.75 -0.75 4.49 4.82 1frtA1 SER 15 HB2 0.10 0.06 0.13 -0.04 3.95 4.20 1frtA1 SER 15 HB3 0.15 0.04 0.12 -0.04 3.93 4.20 1frtA1 ASP 16 H 0.08 0.07 0.05 -0.55 8.40 8.05 1frtA1 ASP 16 HA 0.05 0.10 0.63 -0.75 4.63 4.66 1frtA1 ASP 16 HB2 0.03 0.02 0.09 -0.04 2.71 2.80 1frtA1 ASP 16 HB3 0.04 0.02 0.16 -0.04 2.70 2.88 1frtA1 LEU 17 H 0.04 0.23 0.20 -0.55 8.37 8.29 1frtA1 LEU 17 HA 0.04 0.18 0.74 -0.75 4.35 4.56 1frtA1 LEU 17 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 1frtA1 LEU 17 HB3 0.03 0.02 0.18 -0.04 1.64 1.84 1frtA1 LEU 17 HG 0.07 0.12 -0.12 -0.04 1.64 1.67 1frtA1 LEU 17 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 1frtA1 LEU 17 HD23 0.10 0.09 -0.34 -0.04 0.89 0.70 1frtA1 SER 18 H 0.02 0.12 -0.23 -0.55 8.46 7.83 1frtA1 SER 18 HA 0.01 0.13 0.38 -0.75 4.49 4.25 1frtA1 SER 18 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 1frtA1 SER 18 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1frtA1 THR 19 H 0.00 0.07 -0.38 -0.55 8.28 7.42 1frtA1 THR 19 HA -0.01 0.25 0.89 -0.75 4.39 4.77 1frtA1 THR 19 HB -0.02 0.04 0.13 -0.04 4.32 4.43 1frtA1 THR 19 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 1frtA1 GLY 20 H -0.01 0.36 -0.20 -0.55 8.43 8.03 1frtA1 GLY 20 HA2 -0.02 0.07 0.28 -0.51 4.01 3.84 1frtA1 GLY 20 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 1frtA1 LEU 21 H -0.03 -0.07 -0.16 -0.55 8.37 7.56 1frtA1 LEU 21 HA -0.20 0.14 0.52 -0.75 4.35 4.06 1frtA1 LEU 21 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1frtA1 LEU 21 HB3 -0.08 0.19 -0.02 -0.04 1.64 1.69 1frtA1 LEU 21 HG -0.08 -0.05 -0.11 -0.04 1.64 1.35 1frtA1 LEU 21 HD13 0.10 0.00 -0.05 -0.04 0.93 0.94 1frtA1 LEU 21 HD23 -0.50 0.01 -0.04 -0.04 0.89 0.32 1frtA1 PRO 22 HA 0.07 0.10 0.60 -0.51 4.44 4.70 1frtA1 PRO 22 HB2 0.26 0.13 0.01 -0.04 2.28 2.65 1frtA1 PRO 22 HB3 0.08 -0.10 0.19 -0.04 2.02 2.15 1frtA1 PRO 22 HG2 -0.12 0.02 0.09 -0.04 2.03 1.98 1frtA1 PRO 22 HG3 -0.09 0.08 0.07 -0.04 2.03 2.04 1frtA1 PRO 22 HD2 -0.58 0.08 0.13 -0.04 3.68 3.26 1frtA1 PRO 22 HD3 -0.37 0.17 0.21 -0.04 3.65 3.61 1frtA1 SER 23 H 0.18 0.08 0.18 -0.55 8.46 8.35 1frtA1 SER 23 HA 0.24 0.16 0.44 -0.75 4.49 4.58 1frtA1 SER 23 HB2 0.19 -0.05 0.12 -0.04 3.95 4.18 1frtA1 SER 23 HB3 0.18 0.03 0.13 -0.04 3.93 4.23 1frtA1 PHE 24 H 0.36 0.05 0.05 -0.55 8.34 8.24 1frtA1 PHE 24 HA 0.05 0.49 0.95 -0.75 4.62 5.36 1frtA1 PHE 24 HB2 0.11 0.06 -0.05 -0.04 3.15 3.23 1frtA1 PHE 24 HB3 0.13 -0.14 0.07 -0.04 3.06 3.08 1frtA1 PHE 24 HD2 0.06 -0.06 -0.14 -0.04 7.28 7.10 1frtA1 PHE 24 HE2 -0.66 -0.02 -0.18 -0.04 7.38 6.48 1frtA1 PHE 24 HZ -0.37 -0.03 -0.18 -0.04 7.32 6.69 1frtA1 TRP 25 H -1.10 0.56 0.39 -0.55 7.97 7.28 1frtA1 TRP 25 HA -0.12 0.07 0.60 -0.75 4.62 4.41 1frtA1 TRP 25 HB2 -0.06 0.06 0.29 -0.04 3.23 3.48 1frtA1 TRP 25 HB3 -0.06 0.01 0.05 -0.04 3.23 3.19 1frtA1 TRP 25 HD1 -0.02 0.03 -0.14 -0.04 7.22 7.06 1frtA1 TRP 25 HE1 0.03 -0.00 -0.10 -0.04 10.20 10.08 1frtA1 TRP 25 HE3 -0.02 -0.05 -0.45 -0.04 7.59 7.03 1frtA1 TRP 25 HZ2 0.02 -0.01 -0.09 -0.04 7.44 7.32 1frtA1 TRP 25 HZ3 0.03 0.10 -0.18 -0.04 7.13 7.04 1frtA1 TRP 25 HH2 0.03 -0.03 -0.12 -0.04 7.19 7.02 1frtA1 ALA 26 H 0.16 0.64 0.43 -0.55 8.40 9.08 1frtA1 ALA 26 HA -0.18 0.37 0.94 -0.75 4.34 4.72 1frtA1 ALA 26 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.31 1frtA1 THR 27 H 0.15 0.48 0.42 -0.55 8.28 8.77 1frtA1 THR 27 HA -0.01 0.25 0.95 -0.75 4.39 4.83 1frtA1 THR 27 HB -0.12 0.04 0.13 -0.04 4.32 4.33 1frtA1 THR 27 HG23 0.20 -0.01 -0.08 -0.04 1.22 1.29 1frtA1 GLY 28 H -0.35 0.46 0.34 -0.55 8.43 8.34 1frtA1 GLY 28 HA2 -0.11 0.34 1.20 -0.51 4.01 4.92 1frtA1 GLY 28 HA3 -0.27 -0.03 0.29 -0.51 4.01 3.48 1frtA1 TRP 29 H 0.08 0.62 0.39 -0.55 7.97 8.51 1frtA1 TRP 29 HA 0.03 0.10 1.11 -0.75 4.62 5.10 1frtA1 TRP 29 HB2 -0.07 -0.04 -0.03 -0.04 3.23 3.05 1frtA1 TRP 29 HB3 -0.01 0.18 -0.35 -0.04 3.23 3.01 1frtA1 TRP 29 HD1 -0.43 0.12 -0.18 -0.04 7.22 6.70 1frtA1 TRP 29 HE1 -0.46 -0.03 -0.17 -0.04 10.20 9.50 1frtA1 TRP 29 HE3 0.07 0.09 -0.66 -0.04 7.59 7.04 1frtA1 TRP 29 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.29 1frtA1 TRP 29 HZ3 0.12 0.13 -0.03 -0.04 7.13 7.32 1frtA1 TRP 29 HH2 0.05 -0.03 -0.03 -0.04 7.19 7.14 1frtA1 LEU 30 H 0.04 0.79 0.24 -0.55 8.37 8.90 1frtA1 LEU 30 HA -0.09 0.28 1.00 -0.75 4.35 4.78 1frtA1 LEU 30 HB2 -0.40 -0.03 0.17 -0.04 1.64 1.33 1frtA1 LEU 30 HB3 -0.12 0.02 0.07 -0.04 1.64 1.57 1frtA1 LEU 30 HG -0.90 -0.07 -0.10 -0.04 1.64 0.52 1frtA1 LEU 30 HD13 -1.51 -0.01 -0.04 -0.04 0.93 -0.67 1frtA1 LEU 30 HD23 -0.21 0.04 -0.01 -0.04 0.89 0.67 1frtA1 GLY 31 H 0.08 0.73 0.13 -0.55 8.43 8.82 1frtA1 GLY 31 HA2 0.09 0.03 0.34 -0.51 4.01 3.95 1frtA1 GLY 31 HA3 0.14 0.00 0.48 -0.51 4.01 4.13 1frtA1 ALA 32 H 0.27 0.15 0.30 -0.55 8.40 8.58 1frtA1 ALA 32 HA 0.27 0.16 0.67 -0.75 4.34 4.69 1frtA1 ALA 32 HB3 0.21 -0.00 0.06 -0.04 1.41 1.63 1frtA1 GLN 33 H 0.38 0.44 0.12 -0.55 8.47 8.87 1frtA1 GLN 33 HA 0.38 0.14 0.84 -0.75 4.36 4.97 1frtA1 GLN 33 HB2 0.35 -0.03 0.02 -0.04 2.15 2.44 1frtA1 GLN 33 HB3 0.27 0.00 0.06 -0.04 2.02 2.31 1frtA1 GLN 33 HG2 0.40 0.01 0.01 -0.04 2.40 2.79 1frtA1 GLN 33 HG3 0.47 0.01 0.17 -0.04 2.39 3.01 1frtA1 GLN 33 HE21 -0.06 0.02 -0.04 -0.04 6.97 6.85 1frtA1 GLN 33 HE22 0.24 -0.07 -0.01 -0.04 7.69 7.81 1frtA1 GLN 34 H -0.12 0.15 0.15 -0.55 8.47 8.11 1frtA1 GLN 34 HA -0.92 0.16 0.74 -0.75 4.36 3.58 1frtA1 GLN 34 HB2 -2.83 0.03 0.02 -0.04 2.15 -0.67 1frtA1 GLN 34 HB3 -0.70 -0.04 0.17 -0.04 2.02 1.40 1frtA1 GLN 34 HG2 -0.45 -0.07 -0.25 -0.04 2.40 1.58 1frtA1 GLN 34 HG3 -0.83 0.06 0.05 -0.04 2.39 1.63 1frtA1 GLN 34 HE21 -0.13 -0.03 0.01 -0.04 6.97 6.78 1frtA1 GLN 34 HE22 -0.27 0.13 -0.17 -0.04 7.69 7.35 1frtA1 TYR 35 H -0.15 0.38 0.37 -0.55 8.29 8.34 1frtA1 TYR 35 HA -0.29 0.19 0.99 -0.75 4.56 4.69 1frtA1 TYR 35 HB2 -1.19 -0.02 0.16 -0.04 3.06 1.96 1frtA1 TYR 35 HB3 -1.38 0.04 -0.01 -0.04 2.98 1.59 1frtA1 TYR 35 HD2 -0.36 0.03 -0.04 -0.04 7.15 6.73 1frtA1 TYR 35 HE2 -0.13 -0.04 -0.21 -0.04 6.85 6.44 1frtA1 LEU 36 H -0.55 0.27 0.13 -0.55 8.37 7.67 1frtA1 LEU 36 HA -0.24 0.34 0.95 -0.75 4.35 4.65 1frtA1 LEU 36 HB2 -0.44 0.07 -0.31 -0.04 1.64 0.92 1frtA1 LEU 36 HB3 -0.78 -0.10 -0.04 -0.04 1.64 0.68 1frtA1 LEU 36 HG 0.15 0.06 -0.18 -0.04 1.64 1.62 1frtA1 LEU 36 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 1frtA1 LEU 36 HD23 0.05 -0.01 -0.42 -0.04 0.89 0.47 1frtA1 THR 37 H -0.08 0.57 0.30 -0.55 8.28 8.53 1frtA1 THR 37 HA -0.01 0.26 1.09 -0.75 4.39 4.97 1frtA1 THR 37 HB -0.09 0.00 -0.07 -0.04 4.32 4.13 1frtA1 THR 37 HG23 -0.08 0.02 -0.05 -0.04 1.22 1.07 1frtA1 TYR 38 H 0.16 0.44 0.32 -0.55 8.29 8.66 1frtA1 TYR 38 HA 0.05 0.15 0.73 -0.75 4.56 4.74 1frtA1 TYR 38 HB2 0.08 0.09 -0.19 -0.04 3.06 3.01 1frtA1 TYR 38 HB3 0.09 -0.04 -0.07 -0.04 2.98 2.92 1frtA1 TYR 38 HD2 0.14 -0.04 -0.49 -0.04 7.15 6.72 1frtA1 TYR 38 HE2 0.19 0.03 -0.35 -0.04 6.85 6.68 1frtA1 ASN 39 H -0.44 0.21 0.29 -0.55 8.53 8.04 1frtA1 ASN 39 HA 0.15 0.25 0.84 -0.75 4.76 5.25 1frtA1 ASN 39 HB2 0.11 0.12 0.32 -0.04 2.88 3.39 1frtA1 ASN 39 HB3 0.04 0.08 0.02 -0.04 2.79 2.88 1frtA1 ASN 39 HD21 -0.03 0.06 0.01 -0.04 7.03 7.03 1frtA1 ASN 39 HD22 -0.01 0.12 0.07 -0.04 7.74 7.88 1frtA1 ASN 40 H 0.20 0.43 0.26 -0.55 8.53 8.88 1frtA1 ASN 40 HA 0.08 0.10 0.35 -0.75 4.76 4.53 1frtA1 ASN 40 HB2 0.13 0.07 0.13 -0.04 2.88 3.17 1frtA1 ASN 40 HB3 0.28 0.02 0.16 -0.04 2.79 3.21 1frtA1 ASN 40 HD21 0.11 -0.03 0.06 -0.04 7.03 7.13 1frtA1 ASN 40 HD22 0.11 0.08 0.00 -0.04 7.74 7.89 1frtA1 LEU 41 H -0.00 0.01 -0.28 -0.55 8.37 7.55 1frtA1 LEU 41 HA 0.00 0.17 0.64 -0.75 4.35 4.41 1frtA1 LEU 41 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.59 1frtA1 LEU 41 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 1frtA1 LEU 41 HG 0.03 -0.15 0.07 -0.04 1.64 1.56 1frtA1 LEU 41 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1frtA1 LEU 41 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 1frtA1 ARG 42 H -0.13 0.12 -0.05 -0.55 8.46 7.85 1frtA1 ARG 42 HA -0.05 0.26 0.97 -0.75 4.34 4.76 1frtA1 ARG 42 HB2 -0.14 -0.09 0.11 -0.04 1.90 1.74 1frtA1 ARG 42 HB3 -0.08 0.03 0.01 -0.04 1.80 1.73 1frtA1 ARG 42 HG2 -0.06 -0.09 -0.19 -0.04 1.67 1.28 1frtA1 ARG 42 HG3 -0.07 -0.00 -0.02 -0.04 1.67 1.53 1frtA1 ARG 42 HD2 -0.04 0.08 -0.00 -0.04 3.22 3.21 1frtA1 ARG 42 HD3 -0.05 -0.00 -0.05 -0.04 3.22 3.08 1frtA1 GLN 43 H -0.29 0.41 0.19 -0.55 8.47 8.24 1frtA1 GLN 43 HA -0.29 -0.02 0.24 -0.75 4.36 3.54 1frtA1 GLN 43 HB2 0.01 0.16 -0.07 -0.04 2.15 2.22 1frtA1 GLN 43 HB3 0.08 -0.05 0.12 -0.04 2.02 2.14 1frtA1 GLN 43 HG2 -0.03 -0.01 -0.21 -0.04 2.40 2.10 1frtA1 GLN 43 HG3 0.01 0.05 -0.29 -0.04 2.39 2.11 1frtA1 GLN 43 HE21 0.08 -0.07 0.03 -0.04 6.97 6.97 1frtA1 GLN 43 HE22 0.07 0.06 0.18 -0.04 7.69 7.96 1frtA1 GLU 44 H -0.24 0.11 -0.03 -0.55 8.60 7.90 1frtA1 GLU 44 HA 0.13 0.14 0.78 -0.75 4.29 4.59 1frtA1 GLU 44 HB2 0.00 0.16 -0.27 -0.04 2.09 1.95 1frtA1 GLU 44 HB3 -0.03 -0.09 -0.08 -0.04 1.99 1.75 1frtA1 GLU 44 HG2 0.02 0.03 -0.30 -0.04 2.34 2.05 1frtA1 GLU 44 HG3 0.05 0.00 -0.00 -0.04 2.34 2.35 1frtA1 ALA 45 H 0.24 0.20 0.11 -0.55 8.40 8.40 1frtA1 ALA 45 HA 0.30 0.28 0.90 -0.75 4.34 5.06 1frtA1 ALA 45 HB3 0.36 0.00 -0.03 -0.04 1.41 1.70 1frtA1 ASP 46 H 0.01 0.47 0.21 -0.55 8.40 8.53 1frtA1 ASP 46 HA -0.39 0.21 0.96 -0.75 4.63 4.66 1frtA1 ASP 46 HB2 -0.15 -0.05 0.05 -0.04 2.71 2.53 1frtA1 ASP 46 HB3 -0.25 0.11 0.05 -0.04 2.70 2.56 1frtA1 PRO 47 HA -0.41 0.35 0.68 -0.51 4.44 4.54 1frtA1 PRO 47 HB2 -0.24 -0.02 -0.22 -0.04 2.28 1.76 1frtA1 PRO 47 HB3 -0.81 0.04 0.01 -0.04 2.02 1.22 1frtA1 PRO 47 HG2 -0.50 0.00 -0.01 -0.04 2.03 1.48 1frtA1 PRO 47 HG3 -0.84 0.07 -0.01 -0.04 2.03 1.22 1frtA1 PRO 47 HD2 -0.65 0.06 0.22 -0.04 3.68 3.27 1frtA1 PRO 47 HD3 -1.81 0.14 0.15 -0.04 3.65 2.09 1frtA1 CYS 48 H -0.08 0.47 0.10 -0.55 8.50 8.44 1frtA1 CYS 48 HA -0.12 0.14 0.84 -0.75 4.58 4.68 1frtA1 CYS 48 HB2 -0.04 0.15 0.15 -0.04 2.97 3.19 1frtA1 CYS 48 HB3 -0.08 -0.04 -0.02 -0.04 2.97 2.80 1frtA1 GLY 49 H -0.08 0.17 0.07 -0.55 8.43 8.05 1frtA1 GLY 49 HA2 -0.06 0.07 0.33 -0.51 4.01 3.84 1frtA1 GLY 49 HA3 -0.05 0.01 0.29 -0.51 4.01 3.76 1frtA1 ALA 50 H -0.08 0.17 0.17 -0.55 8.40 8.11 1frtA1 ALA 50 HA -0.03 0.09 0.47 -0.75 4.34 4.11 1frtA1 ALA 50 HB3 -0.39 0.02 0.11 -0.04 1.41 1.11 1frtA1 TRP 51 H 0.14 0.52 -0.10 -0.55 7.97 7.98 1frtA1 TRP 51 HA -0.00 0.05 0.30 -0.75 4.62 4.22 1frtA1 TRP 51 HB2 -0.01 0.12 0.19 -0.04 3.23 3.49 1frtA1 TRP 51 HB3 0.14 -0.02 0.18 -0.04 3.23 3.49 1frtA1 TRP 51 HD1 -0.05 0.14 0.07 -0.04 7.22 7.33 1frtA1 TRP 51 HE1 -0.06 0.01 -0.11 -0.04 10.20 10.00 1frtA1 TRP 51 HE3 0.02 -0.02 0.02 -0.04 7.59 7.57 1frtA1 TRP 51 HZ2 -0.06 0.05 -0.08 -0.04 7.44 7.31 1frtA1 TRP 51 HZ3 -0.03 0.00 0.00 -0.04 7.13 7.07 1frtA1 TRP 51 HH2 -0.08 0.09 -0.03 -0.04 7.19 7.12 1frtA1 ILE 52 H -0.17 0.33 -0.79 -0.55 8.25 7.07 1frtA1 ILE 52 HA -0.27 0.07 0.27 -0.75 4.18 3.50 1frtA1 ILE 52 HB -0.82 0.06 -0.05 -0.04 1.89 1.04 1frtA1 ILE 52 HG12 -0.33 -0.05 -0.19 -0.04 1.49 0.89 1frtA1 ILE 52 HG13 -0.22 0.05 -0.31 -0.04 1.21 0.70 1frtA1 ILE 52 HG23 -0.58 -0.02 0.05 -0.04 0.93 0.35 1frtA1 ILE 52 HD13 -0.24 -0.01 -0.06 -0.04 0.88 0.53 1frtA1 TRP 53 H -0.12 0.37 -0.16 -0.55 7.97 7.52 1frtA1 TRP 53 HA -0.03 0.18 0.86 -0.75 4.62 4.87 1frtA1 TRP 53 HB2 -0.12 0.06 0.04 -0.04 3.23 3.16 1frtA1 TRP 53 HB3 -0.07 -0.04 0.12 -0.04 3.23 3.19 1frtA1 TRP 53 HD1 -0.15 0.06 0.03 -0.04 7.22 7.13 1frtA1 TRP 53 HE1 -0.09 -0.01 -0.05 -0.04 10.20 10.00 1frtA1 TRP 53 HE3 -0.04 0.00 0.05 -0.04 7.59 7.56 1frtA1 TRP 53 HZ2 -0.06 -0.02 -0.03 -0.04 7.44 7.28 1frtA1 TRP 53 HZ3 -0.03 -0.03 0.00 -0.04 7.13 7.03 1frtA1 TRP 53 HH2 -0.04 -0.03 -0.01 -0.04 7.19 7.06 1frtA1 GLU 54 H 0.07 0.19 -0.25 -0.55 8.60 8.06 1frtA1 GLU 54 HA 0.08 0.06 0.48 -0.75 4.29 4.15 1frtA1 GLU 54 HB2 0.21 -0.04 0.06 -0.04 2.09 2.28 1frtA1 GLU 54 HB3 0.24 0.03 0.03 -0.04 1.99 2.25 1frtA1 GLU 54 HG2 0.11 0.13 -0.22 -0.04 2.34 2.32 1frtA1 GLU 54 HG3 0.17 0.10 -0.16 -0.04 2.34 2.41 1frtA1 ASN 55 H 0.06 0.16 0.21 -0.55 8.53 8.42 1frtA1 ASN 55 HA 0.04 0.08 0.67 -0.75 4.76 4.80 1frtA1 ASN 55 HB2 0.02 -0.00 0.25 -0.04 2.88 3.11 1frtA1 ASN 55 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 1frtA1 ASN 55 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1frtA1 ASN 55 HD22 0.02 -0.03 0.06 -0.04 7.74 7.75 1frtA1 GLN 56 H 0.01 0.24 0.15 -0.55 8.47 8.32 1frtA1 GLN 56 HA -0.13 0.17 0.78 -0.75 4.36 4.42 1frtA1 GLN 56 HB2 0.04 0.08 -0.01 -0.04 2.15 2.22 1frtA1 GLN 56 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.88 1frtA1 GLN 56 HG2 -0.14 0.08 -0.22 -0.04 2.40 2.08 1frtA1 GLN 56 HG3 -0.67 -0.06 -0.05 -0.04 2.39 1.57 1frtA1 GLN 56 HE21 -0.62 -0.00 -0.07 -0.04 6.97 6.23 1frtA1 GLN 56 HE22 -0.49 0.02 -0.09 -0.04 7.69 7.09 1frtA1 VAL 57 H -0.31 0.11 0.13 -0.55 8.24 7.63 1frtA1 VAL 57 HA -0.23 0.14 0.54 -0.75 4.13 3.82 1frtA1 VAL 57 HB -0.74 -0.01 0.11 -0.04 2.12 1.44 1frtA1 VAL 57 HG13 -0.27 0.04 0.06 -0.04 0.97 0.76 1frtA1 VAL 57 HG23 -1.84 -0.05 -0.02 -0.04 0.95 -1.00 1frtA1 SER 58 H -0.18 0.17 0.17 -0.55 8.46 8.07 1frtA1 SER 58 HA -0.03 0.14 0.32 -0.75 4.49 4.17 1frtA1 SER 58 HB2 0.08 0.03 -0.00 -0.04 3.95 4.02 1frtA1 SER 58 HB3 0.02 0.07 0.14 -0.04 3.93 4.12 1frtA1 TRP 59 H -0.80 0.04 -0.33 -0.55 7.97 6.33 1frtA1 TRP 59 HA 0.04 0.19 0.81 -0.75 4.62 4.92 1frtA1 TRP 59 HB2 -0.02 -0.02 0.11 -0.04 3.23 3.27 1frtA1 TRP 59 HB3 0.01 0.05 0.03 -0.04 3.23 3.27 1frtA1 TRP 59 HD1 0.02 0.01 -0.02 -0.04 7.22 7.19 1frtA1 TRP 59 HE1 0.01 0.03 -0.00 -0.04 10.20 10.20 1frtA1 TRP 59 HE3 -0.09 -0.05 -0.31 -0.04 7.59 7.10 1frtA1 TRP 59 HZ2 -0.00 0.03 -0.02 -0.04 7.44 7.42 1frtA1 TRP 59 HZ3 -0.10 0.02 -0.08 -0.04 7.13 6.93 1frtA1 TRP 59 HH2 -0.02 0.05 -0.04 -0.04 7.19 7.14 1frtA1 TYR 60 H -0.27 0.61 -0.18 -0.55 8.29 7.90 1frtA1 TYR 60 HA -0.21 0.02 0.23 -0.75 4.56 3.84 1frtA1 TYR 60 HB2 -0.45 -0.03 0.13 -0.04 3.06 2.67 1frtA1 TYR 60 HB3 -0.37 0.04 0.08 -0.04 2.98 2.69 1frtA1 TYR 60 HD2 -1.40 -0.01 -0.14 -0.04 7.15 5.57 1frtA1 TYR 60 HE2 -0.91 0.02 -0.07 -0.04 6.85 5.85 1frtA1 TRP 61 H 0.17 0.21 -0.07 -0.55 7.97 7.72 1frtA1 TRP 61 HA 0.05 0.09 0.56 -0.75 4.62 4.57 1frtA1 TRP 61 HB2 0.08 0.02 0.09 -0.04 3.23 3.39 1frtA1 TRP 61 HB3 0.08 0.11 0.09 -0.04 3.23 3.46 1frtA1 TRP 61 HD1 0.10 0.03 0.00 -0.04 7.22 7.31 1frtA1 TRP 61 HE1 0.05 0.09 -0.04 -0.04 10.20 10.26 1frtA1 TRP 61 HE3 0.08 0.06 -0.09 -0.04 7.59 7.60 1frtA1 TRP 61 HZ2 0.14 0.06 -0.04 -0.04 7.44 7.56 1frtA1 TRP 61 HZ3 -0.05 -0.06 -0.31 -0.04 7.13 6.67 1frtA1 TRP 61 HH2 -0.13 0.08 -0.13 -0.04 7.19 6.97 1frtA1 GLU 62 H 0.17 0.18 -0.21 -0.55 8.60 8.19 1frtA1 GLU 62 HA 0.14 0.08 0.42 -0.75 4.29 4.17 1frtA1 GLU 62 HB2 0.14 0.06 0.06 -0.04 2.09 2.31 1frtA1 GLU 62 HB3 0.10 0.01 0.07 -0.04 1.99 2.12 1frtA1 GLU 62 HG2 0.14 0.02 0.05 -0.04 2.34 2.50 1frtA1 GLU 62 HG3 0.17 -0.02 0.07 -0.04 2.34 2.53 1frtA1 LYS 63 H 0.05 0.43 -0.18 -0.55 8.42 8.17 1frtA1 LYS 63 HA 0.01 0.04 0.50 -0.75 4.32 4.11 1frtA1 LYS 63 HB2 0.11 0.02 0.07 -0.04 1.87 2.02 1frtA1 LYS 63 HB3 -0.03 0.14 0.09 -0.04 1.79 1.96 1frtA1 LYS 63 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.25 1frtA1 LYS 63 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 1frtA1 LYS 63 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 1frtA1 LYS 63 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 1frtA1 LYS 63 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 1frtA1 LYS 63 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1frtA1 GLU 64 H -0.17 0.36 -0.14 -0.55 8.60 8.11 1frtA1 GLU 64 HA -0.03 0.01 0.36 -0.75 4.29 3.87 1frtA1 GLU 64 HB2 0.00 0.14 0.10 -0.04 2.09 2.29 1frtA1 GLU 64 HB3 0.06 -0.04 -0.09 -0.04 1.99 1.87 1frtA1 GLU 64 HG2 -0.61 0.05 0.03 -0.04 2.34 1.77 1frtA1 GLU 64 HG3 -0.69 0.02 -0.06 -0.04 2.34 1.57 1frtA1 THR 65 H 0.10 0.48 -0.18 -0.55 8.28 8.13 1frtA1 THR 65 HA 0.13 -0.02 0.36 -0.75 4.39 4.11 1frtA1 THR 65 HB 0.11 0.14 0.10 -0.04 4.32 4.64 1frtA1 THR 65 HG23 0.20 -0.04 -0.00 -0.04 1.22 1.34 1frtA1 THR 66 H 0.02 0.35 -0.36 -0.55 8.28 7.74 1frtA1 THR 66 HA -0.00 0.04 0.39 -0.75 4.39 4.06 1frtA1 THR 66 HB -0.02 0.11 0.17 -0.04 4.32 4.54 1frtA1 THR 66 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1frtA1 ASP 67 H -0.04 0.46 -0.01 -0.55 8.40 8.26 1frtA1 ASP 67 HA -0.13 0.02 0.39 -0.75 4.63 4.16 1frtA1 ASP 67 HB2 -0.03 0.10 0.08 -0.04 2.71 2.81 1frtA1 ASP 67 HB3 -0.22 -0.04 0.00 -0.04 2.70 2.40 1frtA1 LEU 68 H -0.16 0.50 -0.32 -0.55 8.37 7.84 1frtA1 LEU 68 HA -0.31 0.01 0.44 -0.75 4.35 3.73 1frtA1 LEU 68 HB2 -0.43 0.15 -0.01 -0.04 1.64 1.31 1frtA1 LEU 68 HB3 -1.09 -0.06 -0.16 -0.04 1.64 0.29 1frtA1 LEU 68 HG -0.16 -0.00 -0.10 -0.04 1.64 1.33 1frtA1 LEU 68 HD13 0.01 0.00 -0.20 -0.04 0.93 0.71 1frtA1 LEU 68 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 1frtA1 LYS 69 H -0.15 0.51 -0.23 -0.55 8.42 8.00 1frtA1 LYS 69 HA -0.02 -0.02 0.46 -0.75 4.32 3.98 1frtA1 LYS 69 HB2 -0.02 0.17 0.20 -0.04 1.87 2.17 1frtA1 LYS 69 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.72 1frtA1 LYS 69 HG2 0.15 -0.07 0.02 -0.04 1.46 1.52 1frtA1 LYS 69 HG3 0.18 0.02 0.00 -0.04 1.46 1.62 1frtA1 LYS 69 HD2 0.11 0.04 -0.12 -0.04 1.69 1.68 1frtA1 LYS 69 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1frtA1 LYS 69 HE2 0.06 -0.06 0.00 -0.04 2.99 2.96 1frtA1 LYS 69 HE3 0.12 0.04 0.04 -0.04 2.99 3.15 1frtA1 SER 70 H -0.15 0.44 -0.27 -0.55 8.46 7.94 1frtA1 SER 70 HA -0.13 0.01 0.27 -0.75 4.49 3.90 1frtA1 SER 70 HB2 -0.20 0.19 0.16 -0.04 3.95 4.06 1frtA1 SER 70 HB3 -0.16 -0.06 -0.02 -0.04 3.93 3.64 1frtA1 LYS 71 H -0.26 0.43 -0.13 -0.55 8.42 7.90 1frtA1 LYS 71 HA -0.20 -0.01 0.29 -0.75 4.32 3.65 1frtA1 LYS 71 HB2 -0.24 0.11 -0.03 -0.04 1.87 1.67 1frtA1 LYS 71 HB3 -0.14 -0.06 -0.07 -0.04 1.79 1.49 1frtA1 LYS 71 HG2 -0.35 0.20 0.09 -0.04 1.46 1.35 1frtA1 LYS 71 HG3 -0.33 -0.03 -0.06 -0.04 1.46 1.01 1frtA1 LYS 71 HD2 -0.20 -0.03 -0.07 -0.04 1.69 1.35 1frtA1 LYS 71 HD3 -0.27 -0.03 -0.05 -0.04 1.68 1.29 1frtA1 LYS 71 HE2 -0.90 0.05 -0.07 -0.04 2.99 2.02 1frtA1 LYS 71 HE3 -0.88 -0.01 -0.09 -0.04 2.99 1.97 1frtA1 GLU 72 H -0.42 0.52 -0.35 -0.55 8.60 7.79 1frtA1 GLU 72 HA -2.02 -0.03 0.33 -0.75 4.29 1.81 1frtA1 GLU 72 HB2 -0.36 0.03 0.04 -0.04 2.09 1.76 1frtA1 GLU 72 HB3 -0.22 0.24 0.14 -0.04 1.99 2.11 1frtA1 GLU 72 HG2 -0.15 -0.00 -0.20 -0.04 2.34 1.94 1frtA1 GLU 72 HG3 -0.20 -0.10 0.01 -0.04 2.34 2.01 1frtA1 GLN 73 H -0.21 0.48 -0.30 -0.55 8.47 7.89 1frtA1 GLN 73 HA -0.07 -0.02 0.33 -0.75 4.36 3.85 1frtA1 GLN 73 HB2 -0.08 0.04 0.11 -0.04 2.15 2.18 1frtA1 GLN 73 HB3 -0.11 0.18 0.16 -0.04 2.02 2.21 1frtA1 GLN 73 HG2 -0.05 -0.00 -0.15 -0.04 2.40 2.16 1frtA1 GLN 73 HG3 -0.03 -0.07 0.02 -0.04 2.39 2.26 1frtA1 GLN 73 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1frtA1 GLN 73 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.57 1frtA1 LEU 74 H -0.17 0.39 -0.04 -0.55 8.37 8.01 1frtA1 LEU 74 HA -0.07 0.03 0.38 -0.75 4.35 3.94 1frtA1 LEU 74 HB2 -0.41 0.07 0.06 -0.04 1.64 1.33 1frtA1 LEU 74 HB3 -1.17 -0.04 -0.02 -0.04 1.64 0.37 1frtA1 LEU 74 HG -0.27 0.04 0.02 -0.04 1.64 1.38 1frtA1 LEU 74 HD13 -0.45 -0.02 -0.08 -0.04 0.93 0.34 1frtA1 LEU 74 HD23 -0.50 -0.01 -0.01 -0.04 0.89 0.33 1frtA1 PHE 75 H 0.13 0.52 -0.37 -0.55 8.34 8.06 1frtA1 PHE 75 HA 0.29 0.02 0.45 -0.75 4.62 4.63 1frtA1 PHE 75 HB2 -0.20 0.16 0.06 -0.04 3.15 3.13 1frtA1 PHE 75 HB3 0.24 -0.03 -0.15 -0.04 3.06 3.09 1frtA1 PHE 75 HD2 0.07 0.13 -0.13 -0.04 7.28 7.31 1frtA1 PHE 75 HE2 0.17 -0.03 -0.26 -0.04 7.38 7.22 1frtA1 PHE 75 HZ 0.38 -0.03 -0.19 -0.04 7.32 7.44 1frtA1 LEU 76 H 0.07 0.66 0.07 -0.55 8.37 8.62 1frtA1 LEU 76 HA 0.16 0.03 0.47 -0.75 4.35 4.25 1frtA1 LEU 76 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 1frtA1 LEU 76 HB3 0.07 -0.04 0.05 -0.04 1.64 1.68 1frtA1 LEU 76 HG 0.14 0.04 0.02 -0.04 1.64 1.80 1frtA1 LEU 76 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.93 1frtA1 LEU 76 HD23 0.18 -0.03 -0.04 -0.04 0.89 0.96 1frtA1 GLU 77 H 0.07 0.48 -0.30 -0.55 8.60 8.30 1frtA1 GLU 77 HA 0.03 0.01 0.33 -0.75 4.29 3.90 1frtA1 GLU 77 HB2 0.07 0.16 0.09 -0.04 2.09 2.36 1frtA1 GLU 77 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 1frtA1 GLU 77 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 1frtA1 GLU 77 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1frtA1 ALA 78 H 0.11 0.38 -0.23 -0.55 8.40 8.11 1frtA1 ALA 78 HA -0.17 0.01 0.27 -0.75 4.34 3.69 1frtA1 ALA 78 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1frtA1 ILE 79 H 0.02 0.40 -0.47 -0.55 8.25 7.65 1frtA1 ILE 79 HA -0.11 0.00 0.36 -0.75 4.18 3.68 1frtA1 ILE 79 HB 0.07 0.21 0.08 -0.04 1.89 2.21 1frtA1 ILE 79 HG12 0.11 0.16 -0.05 -0.04 1.49 1.67 1frtA1 ILE 79 HG13 0.15 -0.01 -0.17 -0.04 1.21 1.14 1frtA1 ILE 79 HG23 0.10 -0.02 -0.18 -0.04 0.93 0.79 1frtA1 ILE 79 HD13 0.10 -0.04 -0.18 -0.04 0.88 0.72 1frtA1 ARG 80 H -0.01 0.40 -0.05 -0.55 8.46 8.24 1frtA1 ARG 80 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1frtA1 ARG 80 HB2 -0.01 0.08 0.11 -0.04 1.90 2.03 1frtA1 ARG 80 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.79 1frtA1 ARG 80 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 1frtA1 ARG 80 HG3 0.02 0.22 0.12 -0.04 1.67 1.99 1frtA1 ARG 80 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1frtA1 ARG 80 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1frtA1 THR 81 H -0.09 0.42 -0.22 -0.55 8.28 7.85 1frtA1 THR 81 HA -0.08 0.05 0.33 -0.75 4.39 3.94 1frtA1 THR 81 HB -0.09 -0.02 0.05 -0.04 4.32 4.22 1frtA1 THR 81 HG23 -0.12 0.03 0.01 -0.04 1.22 1.11 1frtA1 LEU 82 H -0.24 0.40 -0.24 -0.55 8.37 7.75 1frtA1 LEU 82 HA -0.32 -0.04 0.35 -0.75 4.35 3.59 1frtA1 LEU 82 HB2 -0.63 0.15 0.16 -0.04 1.64 1.29 1frtA1 LEU 82 HB3 -1.51 -0.05 -0.04 -0.04 1.64 0.00 1frtA1 LEU 82 HG -0.33 0.12 0.06 -0.04 1.64 1.44 1frtA1 LEU 82 HD13 -0.38 -0.03 -0.08 -0.04 0.93 0.40 1frtA1 LEU 82 HD23 -0.32 -0.02 -0.00 -0.04 0.89 0.50 1frtA1 GLU 83 H -0.17 0.56 -0.15 -0.55 8.60 8.30 1frtA1 GLU 83 HA 0.16 0.10 0.36 -0.75 4.29 4.16 1frtA1 GLU 83 HB2 0.01 0.11 0.16 -0.04 2.09 2.32 1frtA1 GLU 83 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 1frtA1 GLU 83 HG2 0.23 -0.03 0.00 -0.04 2.34 2.50 1frtA1 GLU 83 HG3 0.09 0.10 0.00 -0.04 2.34 2.50 1frtA1 ASN 84 H -0.06 0.36 -0.38 -0.55 8.53 7.90 1frtA1 ASN 84 HA -0.00 0.02 0.41 -0.75 4.76 4.44 1frtA1 ASN 84 HB2 -0.05 0.17 0.18 -0.04 2.88 3.14 1frtA1 ASN 84 HB3 -0.02 -0.08 -0.05 -0.04 2.79 2.60 1frtA1 ASN 84 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.86 1frtA1 ASN 84 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 1frtA1 GLN 85 H -0.06 0.32 -0.10 -0.55 8.47 8.08 1frtA1 GLN 85 HA -0.01 0.13 0.84 -0.75 4.36 4.57 1frtA1 GLN 85 HB2 -0.06 -0.00 0.05 -0.04 2.15 2.09 1frtA1 GLN 85 HB3 -0.03 -0.08 0.09 -0.04 2.02 1.96 1frtA1 GLN 85 HG2 -0.04 -0.02 -0.10 -0.04 2.40 2.20 1frtA1 GLN 85 HG3 -0.06 0.24 0.05 -0.04 2.39 2.57 1frtA1 GLN 85 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.78 1frtA1 GLN 85 HE22 -0.07 0.03 -0.02 -0.04 7.69 7.59 1frtA1 ILE 86 H 0.02 0.60 -0.03 -0.55 8.25 8.29 1frtA1 ILE 86 HA 0.06 0.11 1.01 -0.75 4.18 4.62 1frtA1 ILE 86 HB 0.33 0.02 -0.01 -0.04 1.89 2.19 1frtA1 ILE 86 HG12 0.07 -0.07 -0.07 -0.04 1.49 1.38 1frtA1 ILE 86 HG13 0.03 0.13 -0.55 -0.04 1.21 0.78 1frtA1 ILE 86 HG23 0.13 0.06 0.01 -0.04 0.93 1.09 1frtA1 ILE 86 HD13 -0.06 0.00 -0.04 -0.04 0.88 0.74 1frtA1 ASN 87 H 0.06 0.05 0.12 -0.55 8.53 8.22 1frtA1 ASN 87 HA 0.06 0.12 0.43 -0.75 4.76 4.62 1frtA1 ASN 87 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 1frtA1 ASN 87 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 1frtA1 ASN 87 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1frtA1 ASN 87 HD22 0.02 -0.03 0.06 -0.04 7.74 7.76 1frtA1 GLY 88 H 0.01 0.17 0.22 -0.55 8.43 8.28 1frtA1 GLY 88 HA2 -0.11 -0.03 0.27 -0.51 4.01 3.63 1frtA1 GLY 88 HA3 -0.26 0.22 0.97 -0.51 4.01 4.44 1frtA1 THR 89 H -0.49 0.35 0.24 -0.55 8.28 7.83 1frtA1 THR 89 HA -0.04 0.13 0.66 -0.75 4.39 4.39 1frtA1 THR 89 HB -0.07 -0.03 0.04 -0.04 4.32 4.22 1frtA1 THR 89 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1frtA1 PHE 90 H 0.16 0.12 0.22 -0.55 8.34 8.29 1frtA1 PHE 90 HA -0.03 0.24 1.07 -0.75 4.62 5.15 1frtA1 PHE 90 HB2 -0.01 0.00 0.01 -0.04 3.15 3.11 1frtA1 PHE 90 HB3 -0.05 -0.01 0.03 -0.04 3.06 2.98 1frtA1 PHE 90 HD2 -0.06 -0.06 -0.13 -0.04 7.28 6.99 1frtA1 PHE 90 HE2 -0.04 0.10 -0.25 -0.04 7.38 7.14 1frtA1 PHE 90 HZ -0.03 0.10 -0.24 -0.04 7.32 7.11 1frtA1 THR 91 H 0.10 0.19 0.26 -0.55 8.28 8.28 1frtA1 THR 91 HA 0.11 0.34 0.98 -0.75 4.39 5.07 1frtA1 THR 91 HB 0.03 -0.13 0.19 -0.04 4.32 4.36 1frtA1 THR 91 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 1frtA1 LEU 92 H 0.13 0.75 0.39 -0.55 8.37 9.10 1frtA1 LEU 92 HA 0.09 0.28 1.13 -0.75 4.35 5.10 1frtA1 LEU 92 HB2 0.09 -0.04 -0.04 -0.04 1.64 1.60 1frtA1 LEU 92 HB3 0.24 0.02 0.14 -0.04 1.64 1.99 1frtA1 LEU 92 HG 0.33 -0.01 -0.24 -0.04 1.64 1.67 1frtA1 LEU 92 HD13 0.18 0.01 0.00 -0.04 0.93 1.08 1frtA1 LEU 92 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1frtA1 GLN 93 H 0.23 0.43 0.41 -0.55 8.47 8.99 1frtA1 GLN 93 HA 0.18 0.37 1.25 -0.75 4.36 5.40 1frtA1 GLN 93 HB2 0.08 -0.11 0.02 -0.04 2.15 2.10 1frtA1 GLN 93 HB3 0.02 0.08 0.03 -0.04 2.02 2.11 1frtA1 GLN 93 HG2 -0.04 0.08 -0.07 -0.04 2.40 2.33 1frtA1 GLN 93 HG3 0.04 -0.13 -0.42 -0.04 2.39 1.84 1frtA1 GLN 93 HE21 0.01 0.00 -0.09 -0.04 6.97 6.85 1frtA1 GLN 93 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 1frtA1 GLY 94 H 0.08 0.62 0.45 -0.55 8.43 9.03 1frtA1 GLY 94 HA2 -0.07 0.28 1.14 -0.51 4.01 4.85 1frtA1 GLY 94 HA3 0.14 -0.01 0.34 -0.51 4.01 3.97 1frtA1 LEU 95 H -0.24 0.57 0.36 -0.55 8.37 8.51 1frtA1 LEU 95 HA -0.02 0.34 1.04 -0.75 4.35 4.95 1frtA1 LEU 95 HB2 -0.10 -0.04 -0.02 -0.04 1.64 1.45 1frtA1 LEU 95 HB3 -0.06 -0.11 0.20 -0.04 1.64 1.62 1frtA1 LEU 95 HG -0.03 -0.02 -0.10 -0.04 1.64 1.46 1frtA1 LEU 95 HD13 -0.18 0.04 0.00 -0.04 0.93 0.75 1frtA1 LEU 95 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1frtA1 LEU 96 H 0.16 0.51 0.32 -0.55 8.37 8.81 1frtA1 LEU 96 HA 0.11 0.43 1.12 -0.75 4.35 5.26 1frtA1 LEU 96 HB2 0.29 -0.06 0.12 -0.04 1.64 1.94 1frtA1 LEU 96 HB3 0.23 0.06 0.05 -0.04 1.64 1.94 1frtA1 LEU 96 HG 0.05 -0.03 -0.15 -0.04 1.64 1.46 1frtA1 LEU 96 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 1frtA1 LEU 96 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1frtA1 GLY 97 H 0.15 0.54 0.50 -0.55 8.43 9.08 1frtA1 GLY 97 HA2 0.24 0.03 0.69 -0.51 4.01 4.46 1frtA1 GLY 97 HA3 0.17 0.14 0.56 -0.51 4.01 4.37 1frtA1 CYS 98 H 0.06 0.55 0.45 -0.55 8.50 9.02 1frtA1 CYS 98 HA 0.04 0.22 0.90 -0.75 4.58 4.99 1frtA1 CYS 98 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 1frtA1 CYS 98 HB3 0.02 0.07 -0.17 -0.04 2.97 2.85 1frtA1 GLU 99 H 0.02 0.30 0.33 -0.55 8.60 8.71 1frtA1 GLU 99 HA 0.02 0.26 0.73 -0.75 4.29 4.54 1frtA1 GLU 99 HB2 0.02 -0.09 -0.19 -0.04 2.09 1.80 1frtA1 GLU 99 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 1frtA1 GLU 99 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 1frtA1 GLU 99 HG3 0.02 0.09 0.11 -0.04 2.34 2.52 1frtA1 LEU 100 H 0.01 0.18 0.22 -0.55 8.37 8.23 1frtA1 LEU 100 HA 0.01 0.28 0.57 -0.75 4.35 4.46 1frtA1 LEU 100 HB2 0.01 -0.10 0.05 -0.04 1.64 1.56 1frtA1 LEU 100 HB3 0.01 0.12 -0.05 -0.04 1.64 1.67 1frtA1 LEU 100 HG 0.01 -0.07 0.00 -0.04 1.64 1.54 1frtA1 LEU 100 HD13 0.01 -0.06 -0.01 -0.04 0.93 0.84 1frtA1 LEU 100 HD23 0.00 0.07 -0.07 -0.04 0.89 0.85 1frtA1 ALA 101 H 0.01 0.66 0.17 -0.55 8.40 8.68 1frtA1 ALA 101 HA 0.01 0.14 0.51 -0.75 4.34 4.24 1frtA1 ALA 101 HB3 0.00 -0.04 0.01 -0.04 1.41 1.34 1frtA1 PRO 102 HA 0.01 0.15 0.47 -0.51 4.44 4.56 1frtA1 PRO 102 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1frtA1 PRO 102 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1frtA1 PRO 102 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 1frtA1 PRO 102 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1frtA1 PRO 102 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1frtA1 PRO 102 HD3 0.01 0.21 0.14 -0.04 3.65 3.96 1frtA1 ASP 103 H 0.00 0.08 -0.22 -0.55 8.40 7.71 1frtA1 ASP 103 HA 0.00 0.17 0.62 -0.75 4.63 4.67 1frtA1 ASP 103 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 1frtA1 ASP 103 HB3 0.00 -0.00 0.07 -0.04 2.70 2.74 1frtA1 ASN 104 H 0.01 0.47 -0.75 -0.55 8.53 7.70 1frtA1 ASN 104 HA 0.01 0.13 0.25 -0.75 4.76 4.39 1frtA1 ASN 104 HB2 0.01 0.22 0.15 -0.04 2.88 3.21 1frtA1 ASN 104 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 1frtA1 ASN 104 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1frtA1 ASN 104 HD22 0.01 0.03 -0.16 -0.04 7.74 7.57 1frtA1 SER 105 H 0.00 -0.07 -0.25 -0.55 8.46 7.60 1frtA1 SER 105 HA 0.00 0.21 0.59 -0.75 4.49 4.53 1frtA1 SER 105 HB2 0.00 -0.04 0.20 -0.04 3.95 4.06 1frtA1 SER 105 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 1frtA1 SER 106 H 0.00 0.14 0.19 -0.55 8.46 8.24 1frtA1 SER 106 HA 0.01 0.22 0.73 -0.75 4.49 4.69 1frtA1 SER 106 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 1frtA1 SER 106 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 1frtA1 LEU 107 H 0.01 0.29 0.20 -0.55 8.37 8.33 1frtA1 LEU 107 HA 0.01 0.08 0.66 -0.75 4.35 4.36 1frtA1 LEU 107 HB2 0.02 -0.00 0.27 -0.04 1.64 1.88 1frtA1 LEU 107 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 1frtA1 LEU 107 HG 0.01 -0.03 -0.34 -0.04 1.64 1.24 1frtA1 LEU 107 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 1frtA1 LEU 107 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1frtA1 PRO 108 HA 0.05 0.26 1.13 -0.51 4.44 5.38 1frtA1 PRO 108 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 1frtA1 PRO 108 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 1frtA1 PRO 108 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.00 1frtA1 PRO 108 HG3 0.03 -0.01 -0.02 -0.04 2.03 1.99 1frtA1 PRO 108 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 1frtA1 PRO 108 HD3 0.02 0.17 -0.11 -0.04 3.65 3.68 1frtA1 THR 109 H 0.09 0.56 0.44 -0.55 8.28 8.81 1frtA1 THR 109 HA 0.06 0.11 0.91 -0.75 4.39 4.72 1frtA1 THR 109 HB 0.07 -0.08 0.05 -0.04 4.32 4.32 1frtA1 THR 109 HG23 0.04 0.03 -0.13 -0.04 1.22 1.11 1frtA1 ALA 110 H 0.08 0.14 0.18 -0.55 8.40 8.26 1frtA1 ALA 110 HA 0.01 0.32 0.81 -0.75 4.34 4.73 1frtA1 ALA 110 HB3 0.26 0.05 0.12 -0.04 1.41 1.79 1frtA1 VAL 111 H -0.19 0.47 0.38 -0.55 8.24 8.35 1frtA1 VAL 111 HA 0.13 0.18 1.12 -0.75 4.13 4.81 1frtA1 VAL 111 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1frtA1 VAL 111 HG13 0.11 -0.00 0.16 -0.04 0.97 1.20 1frtA1 VAL 111 HG23 0.05 0.02 -0.11 -0.04 0.95 0.86 1frtA1 PHE 112 H 0.28 0.62 0.47 -0.55 8.34 9.16 1frtA1 PHE 112 HA 0.21 0.32 1.14 -0.75 4.62 5.53 1frtA1 PHE 112 HB2 0.03 -0.09 0.02 -0.04 3.15 3.07 1frtA1 PHE 112 HB3 0.30 0.04 0.09 -0.04 3.06 3.44 1frtA1 PHE 112 HD2 0.29 0.06 -0.27 -0.04 7.28 7.32 1frtA1 PHE 112 HE2 0.34 0.00 -0.25 -0.04 7.38 7.43 1frtA1 PHE 112 HZ 0.20 0.01 -0.17 -0.04 7.32 7.32 1frtA1 ALA 113 H 0.36 0.55 0.40 -0.55 8.40 9.17 1frtA1 ALA 113 HA 0.27 0.07 1.10 -0.75 4.34 5.02 1frtA1 ALA 113 HB3 0.04 -0.01 -0.26 -0.04 1.41 1.14 1frtA1 LEU 114 H -0.31 0.75 0.31 -0.55 8.37 8.57 1frtA1 LEU 114 HA -0.26 0.30 1.19 -0.75 4.35 4.82 1frtA1 LEU 114 HB2 -1.85 -0.01 -0.08 -0.04 1.64 -0.35 1frtA1 LEU 114 HB3 -1.02 -0.01 0.11 -0.04 1.64 0.69 1frtA1 LEU 114 HG -0.17 0.03 -0.18 -0.04 1.64 1.29 1frtA1 LEU 114 HD13 -0.06 0.04 0.04 -0.04 0.93 0.91 1frtA1 LEU 114 HD23 -0.32 -0.00 -0.04 -0.04 0.89 0.48 1frtA1 ASN 115 H -0.07 0.61 0.36 -0.55 8.53 8.89 1frtA1 ASN 115 HA -0.05 0.01 0.43 -0.75 4.76 4.40 1frtA1 ASN 115 HB2 -0.09 0.07 -0.08 -0.04 2.88 2.74 1frtA1 ASN 115 HB3 -0.08 0.04 0.26 -0.04 2.79 2.96 1frtA1 ASN 115 HD21 -0.50 0.24 0.21 -0.04 7.03 6.94 1frtA1 ASN 115 HD22 -0.17 0.01 0.08 -0.04 7.74 7.61 1frtA1 GLY 116 H -0.05 0.07 -0.24 -0.55 8.43 7.66 1frtA1 GLY 116 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 1frtA1 GLY 116 HA3 -0.03 0.15 0.46 -0.51 4.01 4.08 1frtA1 GLU 117 H -0.12 0.35 -0.31 -0.55 8.60 7.97 1frtA1 GLU 117 HA -0.07 0.18 0.95 -0.75 4.29 4.60 1frtA1 GLU 117 HB2 -0.23 0.01 -0.03 -0.04 2.09 1.80 1frtA1 GLU 117 HB3 -0.14 0.01 0.06 -0.04 1.99 1.88 1frtA1 GLU 117 HG2 -0.06 0.09 -0.45 -0.04 2.34 1.88 1frtA1 GLU 117 HG3 -0.10 0.14 -0.14 -0.04 2.34 2.20 1frtA1 GLU 118 H -0.08 0.16 0.16 -0.55 8.60 8.30 1frtA1 GLU 118 HA 0.05 0.15 0.67 -0.75 4.29 4.41 1frtA1 GLU 118 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1frtA1 GLU 118 HB3 -0.02 -0.01 0.16 -0.04 1.99 2.09 1frtA1 GLU 118 HG2 0.05 -0.07 -0.24 -0.04 2.34 2.04 1frtA1 GLU 118 HG3 0.10 0.12 0.15 -0.04 2.34 2.67 1frtA1 PHE 119 H 0.32 0.42 0.46 -0.55 8.34 8.98 1frtA1 PHE 119 HA -1.54 0.20 0.96 -0.75 4.62 3.48 1frtA1 PHE 119 HB2 -0.42 -0.14 0.15 -0.04 3.15 2.71 1frtA1 PHE 119 HB3 -0.55 0.10 -0.13 -0.04 3.06 2.43 1frtA1 PHE 119 HD2 -0.04 -0.05 -0.15 -0.04 7.28 7.00 1frtA1 PHE 119 HE2 -0.07 0.08 -0.23 -0.04 7.38 7.12 1frtA1 PHE 119 HZ -0.26 0.03 -0.12 -0.04 7.32 6.94 1frtA1 MET 120 H 0.08 0.28 0.31 -0.55 8.47 8.59 1frtA1 MET 120 HA 0.12 0.26 0.91 -0.75 4.52 5.05 1frtA1 MET 120 HB2 -1.02 -0.05 -0.44 -0.04 2.15 0.61 1frtA1 MET 120 HB3 -0.34 -0.08 -0.06 -0.04 2.03 1.51 1frtA1 MET 120 HG2 0.08 0.03 -0.02 -0.04 2.63 2.68 1frtA1 MET 120 HG3 -0.04 0.36 0.24 -0.04 2.56 3.08 1frtA1 MET 120 HE3 -1.02 -0.01 -0.14 -0.04 2.10 0.89 1frtA1 ARG 121 H 0.25 0.38 0.34 -0.55 8.46 8.87 1frtA1 ARG 121 HA 0.41 0.20 0.94 -0.75 4.34 5.15 1frtA1 ARG 121 HB2 0.18 -0.07 0.04 -0.04 1.90 2.01 1frtA1 ARG 121 HB3 0.16 0.03 0.08 -0.04 1.80 2.03 1frtA1 ARG 121 HG2 0.16 0.12 0.18 -0.04 1.67 2.09 1frtA1 ARG 121 HG3 0.18 -0.05 -0.13 -0.04 1.67 1.63 1frtA1 ARG 121 HD2 0.11 0.00 -0.02 -0.04 3.22 3.27 1frtA1 ARG 121 HD3 0.12 -0.03 -0.05 -0.04 3.22 3.22 1frtA1 PHE 122 H 0.33 0.48 0.22 -0.55 8.34 8.82 1frtA1 PHE 122 HA -0.12 0.30 0.90 -0.75 4.62 4.94 1frtA1 PHE 122 HB2 0.12 0.00 -0.17 -0.04 3.15 3.06 1frtA1 PHE 122 HB3 0.25 -0.01 0.04 -0.04 3.06 3.30 1frtA1 PHE 122 HD2 -1.37 -0.01 -0.25 -0.04 7.28 5.61 1frtA1 PHE 122 HE2 -0.74 0.04 -0.26 -0.04 7.38 6.37 1frtA1 PHE 122 HZ -0.30 0.12 -0.05 -0.04 7.32 7.05 1frtA1 ASN 123 H -0.48 0.44 0.18 -0.55 8.53 8.13 1frtA1 ASN 123 HA -0.18 0.24 0.84 -0.75 4.76 4.91 1frtA1 ASN 123 HB2 -0.14 0.06 0.08 -0.04 2.88 2.84 1frtA1 ASN 123 HB3 -0.27 -0.07 0.21 -0.04 2.79 2.62 1frtA1 ASN 123 HD21 -0.07 0.06 -0.04 -0.04 7.03 6.94 1frtA1 ASN 123 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.64 1frtA1 PRO 124 HA -0.24 0.07 0.32 -0.51 4.44 4.08 1frtA1 PRO 124 HB2 0.07 0.08 0.03 -0.04 2.28 2.43 1frtA1 PRO 124 HB3 0.25 0.06 0.03 -0.04 2.02 2.31 1frtA1 PRO 124 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1frtA1 PRO 124 HG3 0.07 0.08 0.00 -0.04 2.03 2.14 1frtA1 PRO 124 HD2 -0.06 0.07 0.27 -0.04 3.68 3.92 1frtA1 PRO 124 HD3 0.07 0.35 0.23 -0.04 3.65 4.25 1frtA1 ARG 125 H -0.14 0.09 -0.30 -0.55 8.46 7.56 1frtA1 ARG 125 HA -0.06 0.20 0.66 -0.75 4.34 4.39 1frtA1 ARG 125 HB2 -0.06 0.01 -0.04 -0.04 1.90 1.77 1frtA1 ARG 125 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 1frtA1 ARG 125 HG2 -0.03 -0.00 -0.06 -0.04 1.67 1.53 1frtA1 ARG 125 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.54 1frtA1 ARG 125 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1frtA1 ARG 125 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1frtA1 THR 126 H -0.24 0.13 -0.16 -0.55 8.28 7.47 1frtA1 THR 126 HA -0.10 0.26 0.91 -0.75 4.39 4.71 1frtA1 THR 126 HB -0.10 0.02 0.08 -0.04 4.32 4.28 1frtA1 THR 126 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.94 1frtA1 GLY 127 H -0.43 0.35 0.21 -0.55 8.43 8.02 1frtA1 GLY 127 HA2 -0.43 0.01 0.23 -0.51 4.01 3.32 1frtA1 GLY 127 HA3 -0.16 0.11 0.53 -0.51 4.01 3.98 1frtA1 ASN 128 H -0.49 0.07 -0.01 -0.55 8.53 7.56 1frtA1 ASN 128 HA -0.15 0.29 1.06 -0.75 4.76 5.20 1frtA1 ASN 128 HB2 -0.15 -0.08 -0.02 -0.04 2.88 2.59 1frtA1 ASN 128 HB3 -0.04 0.09 -0.09 -0.04 2.79 2.71 1frtA1 ASN 128 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.97 1frtA1 ASN 128 HD22 0.06 -0.00 0.07 -0.04 7.74 7.83 1frtA1 TRP 129 H 0.31 0.19 0.19 -0.55 7.97 8.12 1frtA1 TRP 129 HA 0.15 0.30 1.04 -0.75 4.62 5.36 1frtA1 TRP 129 HB2 0.07 -0.03 0.12 -0.04 3.23 3.35 1frtA1 TRP 129 HB3 0.02 0.02 0.05 -0.04 3.23 3.27 1frtA1 TRP 129 HD1 0.12 0.09 -0.11 -0.04 7.22 7.27 1frtA1 TRP 129 HE1 -0.10 -0.02 -0.17 -0.04 10.20 9.87 1frtA1 TRP 129 HE3 0.16 -0.02 0.00 -0.04 7.59 7.69 1frtA1 TRP 129 HZ2 -0.40 -0.01 -0.16 -0.04 7.44 6.83 1frtA1 TRP 129 HZ3 0.14 0.01 -0.11 -0.04 7.13 7.13 1frtA1 TRP 129 HH2 -0.03 -0.05 -0.20 -0.04 7.19 6.87 1frtA1 SER 130 H 0.26 0.47 0.36 -0.55 8.46 9.01 1frtA1 SER 130 HA 0.10 0.20 0.90 -0.75 4.49 4.93 1frtA1 SER 130 HB2 0.11 -0.02 -0.06 -0.04 3.95 3.94 1frtA1 SER 130 HB3 0.06 0.04 0.10 -0.04 3.93 4.09 1frtA1 GLY 131 H 0.06 0.33 0.23 -0.55 8.43 8.50 1frtA1 GLY 131 HA2 0.43 0.12 0.52 -0.51 4.01 4.57 1frtA1 GLY 131 HA3 0.22 0.03 0.46 -0.51 4.01 4.21 1frtA1 GLU 132 H 0.20 -0.05 0.33 -0.55 8.60 8.53 1frtA1 GLU 132 HA -0.45 0.12 0.56 -0.75 4.29 3.76 1frtA1 GLU 132 HB2 -3.16 -0.01 -0.07 -0.04 2.09 -1.19 1frtA1 GLU 132 HB3 -1.24 0.01 0.17 -0.04 1.99 0.88 1frtA1 GLU 132 HG2 -0.38 -0.01 0.13 -0.04 2.34 2.03 1frtA1 GLU 132 HG3 -0.38 0.23 -0.26 -0.04 2.34 1.90 1frtA1 TRP 133 H 0.36 -0.03 0.31 -0.55 7.97 8.07 1frtA1 TRP 133 HA 0.04 0.36 1.05 -0.75 4.62 5.31 1frtA1 TRP 133 HB2 0.15 -0.11 0.10 -0.04 3.23 3.33 1frtA1 TRP 133 HB3 0.07 0.08 0.13 -0.04 3.23 3.47 1frtA1 TRP 133 HD1 0.05 0.03 0.01 -0.04 7.22 7.26 1frtA1 TRP 133 HE1 0.05 0.03 -0.01 -0.04 10.20 10.22 1frtA1 TRP 133 HE3 0.09 -0.07 0.33 -0.04 7.59 7.89 1frtA1 TRP 133 HZ2 0.06 0.02 -0.02 -0.04 7.44 7.47 1frtA1 TRP 133 HZ3 0.05 0.04 -0.14 -0.04 7.13 7.04 1frtA1 TRP 133 HH2 0.07 0.01 -0.14 -0.04 7.19 7.08 1frtA1 PRO 134 HA 0.05 0.08 0.39 -0.51 4.44 4.45 1frtA1 PRO 134 HB2 0.08 0.05 0.05 -0.04 2.28 2.42 1frtA1 PRO 134 HB3 0.04 0.08 0.11 -0.04 2.02 2.22 1frtA1 PRO 134 HG2 0.08 0.10 0.11 -0.04 2.03 2.28 1frtA1 PRO 134 HG3 0.05 0.07 0.12 -0.04 2.03 2.23 1frtA1 PRO 134 HD2 0.24 0.12 0.22 -0.04 3.68 4.22 1frtA1 PRO 134 HD3 0.14 0.22 0.31 -0.04 3.65 4.28 1frtA1 GLU 135 H 0.22 0.13 -0.30 -0.55 8.60 8.10 1frtA1 GLU 135 HA 0.02 0.16 0.69 -0.75 4.29 4.40 1frtA1 GLU 135 HB2 0.07 0.02 0.01 -0.04 2.09 2.15 1frtA1 GLU 135 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 1frtA1 GLU 135 HG2 0.22 -0.07 -0.02 -0.04 2.34 2.43 1frtA1 GLU 135 HG3 -0.05 0.07 -0.02 -0.04 2.34 2.29 1frtA1 THR 136 H 0.24 0.49 -0.15 -0.55 8.28 8.32 1frtA1 THR 136 HA -0.15 0.10 0.46 -0.75 4.39 4.04 1frtA1 THR 136 HB 0.11 0.15 0.17 -0.04 4.32 4.71 1frtA1 THR 136 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.88 1frtA1 ASP 137 H 0.01 0.24 -0.19 -0.55 8.40 7.92 1frtA1 ASP 137 HA -0.07 0.05 0.34 -0.75 4.63 4.19 1frtA1 ASP 137 HB2 -0.02 0.16 0.13 -0.04 2.71 2.93 1frtA1 ASP 137 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.63 1frtA1 ILE 138 H -0.06 0.25 -0.17 -0.55 8.25 7.72 1frtA1 ILE 138 HA -0.12 0.05 0.24 -0.75 4.18 3.59 1frtA1 ILE 138 HB -0.13 0.04 0.08 -0.04 1.89 1.84 1frtA1 ILE 138 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.41 1frtA1 ILE 138 HG13 -0.05 0.18 0.19 -0.04 1.21 1.50 1frtA1 ILE 138 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.58 1frtA1 ILE 138 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 1frtA1 VAL 139 H -0.23 0.40 -0.31 -0.55 8.24 7.55 1frtA1 VAL 139 HA -0.63 0.08 0.57 -0.75 4.13 3.39 1frtA1 VAL 139 HB -0.52 0.03 0.13 -0.04 2.12 1.72 1frtA1 VAL 139 HG13 -1.56 -0.01 -0.12 -0.04 0.97 -0.76 1frtA1 VAL 139 HG23 -0.24 0.01 0.00 -0.04 0.95 0.69 1frtA1 GLY 140 H -0.45 0.75 0.07 -0.55 8.43 8.26 1frtA1 GLY 140 HA2 -0.74 -0.03 0.32 -0.51 4.01 3.05 1frtA1 GLY 140 HA3 -0.29 0.05 0.29 -0.51 4.01 3.55 1frtA1 ASN 141 H -0.21 0.66 -0.20 -0.55 8.53 8.23 1frtA1 ASN 141 HA -0.07 -0.02 0.41 -0.75 4.76 4.32 1frtA1 ASN 141 HB2 -0.12 0.17 0.07 -0.04 2.88 2.96 1frtA1 ASN 141 HB3 -0.07 -0.05 -0.02 -0.04 2.79 2.61 1frtA1 ASN 141 HD21 -0.04 -0.07 -0.03 -0.04 7.03 6.85 1frtA1 ASN 141 HD22 -0.06 0.01 -0.11 -0.04 7.74 7.53 1frtA1 LEU 142 H -0.28 0.41 -0.20 -0.55 8.37 7.75 1frtA1 LEU 142 HA -0.10 -0.00 0.36 -0.75 4.35 3.86 1frtA1 LEU 142 HB2 -0.20 0.03 0.15 -0.04 1.64 1.57 1frtA1 LEU 142 HB3 -0.44 0.13 0.19 -0.04 1.64 1.48 1frtA1 LEU 142 HG 0.01 0.00 -0.33 -0.04 1.64 1.28 1frtA1 LEU 142 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 1frtA1 LEU 142 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 1frtA1 TRP 143 H -0.35 0.45 -0.28 -0.55 7.97 7.24 1frtA1 TRP 143 HA -0.26 0.07 0.49 -0.75 4.62 4.17 1frtA1 TRP 143 HB2 -1.12 0.08 0.02 -0.04 3.23 2.18 1frtA1 TRP 143 HB3 -0.85 -0.09 -0.05 -0.04 3.23 2.21 1frtA1 TRP 143 HD1 -0.27 0.02 -0.17 -0.04 7.22 6.76 1frtA1 TRP 143 HE1 -0.29 0.42 0.08 -0.04 10.20 10.38 1frtA1 TRP 143 HE3 -1.77 0.00 -0.13 -0.04 7.59 5.65 1frtA1 TRP 143 HZ2 -0.71 0.01 -0.18 -0.04 7.44 6.52 1frtA1 TRP 143 HZ3 -1.36 -0.02 -0.16 -0.04 7.13 5.55 1frtA1 TRP 143 HH2 -0.76 -0.03 -0.15 -0.04 7.19 6.21 1frtA1 MET 144 H -0.06 0.45 -0.16 -0.55 8.47 8.15 1frtA1 MET 144 HA 0.25 0.01 0.52 -0.75 4.52 4.54 1frtA1 MET 144 HB2 0.04 0.17 0.17 -0.04 2.15 2.49 1frtA1 MET 144 HB3 0.10 -0.06 -0.00 -0.04 2.03 2.02 1frtA1 MET 144 HG2 0.27 -0.04 0.06 -0.04 2.63 2.88 1frtA1 MET 144 HG3 0.34 0.01 0.04 -0.04 2.56 2.90 1frtA1 MET 144 HE3 0.15 -0.02 0.01 -0.04 2.10 2.19 1frtA1 LYS 145 H 0.02 0.36 -0.41 -0.55 8.42 7.83 1frtA1 LYS 145 HA 0.03 0.01 0.28 -0.75 4.32 3.88 1frtA1 LYS 145 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.87 1frtA1 LYS 145 HB3 -0.01 0.18 0.15 -0.04 1.79 2.07 1frtA1 LYS 145 HG2 0.01 0.11 0.02 -0.04 1.46 1.55 1frtA1 LYS 145 HG3 0.01 -0.08 0.16 -0.04 1.46 1.51 1frtA1 LYS 145 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1frtA1 LYS 145 HD3 -0.02 0.01 0.06 -0.04 1.68 1.68 1frtA1 LYS 145 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 1frtA1 LYS 145 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 1frtA1 GLN 146 H 0.07 0.47 -0.94 -0.55 8.47 7.52 1frtA1 GLN 146 HA 0.03 0.05 0.45 -0.75 4.36 4.13 1frtA1 GLN 146 HB2 0.02 0.03 -0.16 -0.04 2.15 2.01 1frtA1 GLN 146 HB3 0.02 -0.19 0.12 -0.04 2.02 1.92 1frtA1 GLN 146 HG2 0.01 0.00 0.23 -0.04 2.40 2.60 1frtA1 GLN 146 HG3 0.01 0.16 0.02 -0.04 2.39 2.54 1frtA1 GLN 146 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.89 1frtA1 GLN 146 HE22 -0.00 0.06 0.03 -0.04 7.69 7.73 1frtA1 PRO 147 HA 0.10 0.06 0.39 -0.51 4.44 4.48 1frtA1 PRO 147 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 1frtA1 PRO 147 HB3 0.05 0.06 0.17 -0.04 2.02 2.26 1frtA1 PRO 147 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 1frtA1 PRO 147 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1frtA1 PRO 147 HD2 0.03 0.11 0.16 -0.04 3.68 3.94 1frtA1 PRO 147 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 1frtA1 GLU 148 H 0.03 0.13 -0.34 -0.55 8.60 7.88 1frtA1 GLU 148 HA 0.02 0.03 0.28 -0.75 4.29 3.87 1frtA1 GLU 148 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1frtA1 GLU 148 HB3 -0.00 0.06 0.02 -0.04 1.99 2.02 1frtA1 GLU 148 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1frtA1 GLU 148 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 1frtA1 ALA 149 H 0.04 0.55 -0.05 -0.55 8.40 8.39 1frtA1 ALA 149 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1frtA1 ALA 149 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1frtA1 ALA 150 H 0.19 0.26 -0.14 -0.55 8.40 8.17 1frtA1 ALA 150 HA -0.04 -0.00 0.31 -0.75 4.34 3.85 1frtA1 ALA 150 HB3 0.11 0.06 0.13 -0.04 1.41 1.66 1frtA1 ARG 151 H 0.04 0.33 -0.21 -0.55 8.46 8.07 1frtA1 ARG 151 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1frtA1 ARG 151 HB2 0.01 0.09 0.13 -0.04 1.90 2.09 1frtA1 ARG 151 HB3 0.01 -0.04 0.00 -0.04 1.80 1.73 1frtA1 ARG 151 HG2 0.02 -0.00 0.01 -0.04 1.67 1.65 1frtA1 ARG 151 HG3 0.03 0.12 -0.00 -0.04 1.67 1.78 1frtA1 ARG 151 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1frtA1 ARG 151 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1frtA1 LYS 152 H -0.01 0.70 -0.02 -0.55 8.42 8.55 1frtA1 LYS 152 HA -0.00 0.02 0.60 -0.75 4.32 4.19 1frtA1 LYS 152 HB2 -0.05 0.15 0.10 -0.04 1.87 2.02 1frtA1 LYS 152 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 1frtA1 LYS 152 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.38 1frtA1 LYS 152 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.44 1frtA1 LYS 152 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 1frtA1 LYS 152 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1frtA1 LYS 152 HE2 -0.05 0.00 -0.11 -0.04 2.99 2.79 1frtA1 LYS 152 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.83 1frtA1 GLU 153 H -0.05 0.51 -0.22 -0.55 8.60 8.29 1frtA1 GLU 153 HA -0.10 0.01 0.60 -0.75 4.29 4.05 1frtA1 GLU 153 HB2 -0.34 0.19 0.15 -0.04 2.09 2.05 1frtA1 GLU 153 HB3 -0.67 -0.05 -0.03 -0.04 1.99 1.20 1frtA1 GLU 153 HG2 -0.22 0.02 -0.05 -0.04 2.34 2.04 1frtA1 GLU 153 HG3 -0.33 -0.01 -0.10 -0.04 2.34 1.86 1frtA1 SER 154 H 0.09 0.49 -0.06 -0.55 8.46 8.43 1frtA1 SER 154 HA 0.19 -0.00 0.37 -0.75 4.49 4.29 1frtA1 SER 154 HB2 0.06 0.06 0.12 -0.04 3.95 4.14 1frtA1 SER 154 HB3 0.05 0.11 0.16 -0.04 3.93 4.21 1frtA1 GLU 155 H 0.06 0.28 -0.39 -0.55 8.60 8.00 1frtA1 GLU 155 HA 0.03 0.08 0.54 -0.75 4.29 4.19 1frtA1 GLU 155 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 1frtA1 GLU 155 HB3 0.03 0.08 0.12 -0.04 1.99 2.18 1frtA1 GLU 155 HG2 0.02 -0.11 -0.18 -0.04 2.34 2.03 1frtA1 GLU 155 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1frtA1 PHE 156 H 0.17 0.46 -0.12 -0.55 8.34 8.29 1frtA1 PHE 156 HA -0.04 -0.04 0.45 -0.75 4.62 4.24 1frtA1 PHE 156 HB2 -0.08 0.09 0.18 -0.04 3.15 3.29 1frtA1 PHE 156 HB3 -0.06 0.12 0.20 -0.04 3.06 3.27 1frtA1 PHE 156 HD2 -0.10 0.01 -0.05 -0.04 7.28 7.10 1frtA1 PHE 156 HE2 -0.28 0.01 -0.10 -0.04 7.38 6.98 1frtA1 PHE 156 HZ -1.76 0.00 -0.09 -0.04 7.32 5.43 1frtA1 LEU 157 H 0.19 0.43 -0.22 -0.55 8.37 8.22 1frtA1 LEU 157 HA -0.01 0.04 0.29 -0.75 4.35 3.91 1frtA1 LEU 157 HB2 0.14 0.08 0.08 -0.04 1.64 1.91 1frtA1 LEU 157 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.66 1frtA1 LEU 157 HG 0.29 0.01 0.04 -0.04 1.64 1.94 1frtA1 LEU 157 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.07 1frtA1 LEU 157 HD23 0.19 -0.01 0.03 -0.04 0.89 1.06 1frtA1 LEU 158 H 0.04 0.48 -0.05 -0.55 8.37 8.30 1frtA1 LEU 158 HA 0.01 0.16 0.89 -0.75 4.35 4.65 1frtA1 LEU 158 HB2 0.02 0.12 0.13 -0.04 1.64 1.86 1frtA1 LEU 158 HB3 0.01 -0.05 0.15 -0.04 1.64 1.70 1frtA1 LEU 158 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 1frtA1 LEU 158 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1frtA1 LEU 158 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1frtA1 THR 159 H -0.01 0.33 -0.15 -0.55 8.28 7.90 1frtA1 THR 159 HA -0.01 0.20 0.96 -0.75 4.39 4.78 1frtA1 THR 159 HB -0.01 0.09 0.13 -0.04 4.32 4.49 1frtA1 THR 159 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 1frtA1 SER 160 H -0.05 0.45 0.19 -0.55 8.46 8.50 1frtA1 SER 160 HA -0.04 0.03 0.51 -0.75 4.49 4.23 1frtA1 SER 160 HB2 -0.19 0.11 0.22 -0.04 3.95 4.05 1frtA1 SER 160 HB3 -0.09 -0.04 0.02 -0.04 3.93 3.78 1frtA1 CYS 161 H -0.22 0.61 0.04 -0.55 8.50 8.37 1frtA1 CYS 161 HA -0.15 -0.03 0.36 -0.75 4.58 4.01 1frtA1 CYS 161 HB2 -0.30 0.09 0.09 -0.04 2.97 2.81 1frtA1 CYS 161 HB3 -0.09 0.19 0.05 -0.04 2.97 3.08 1frtA1 PRO 162 HA -0.01 0.01 0.28 -0.51 4.44 4.20 1frtA1 PRO 162 HB2 -0.01 0.10 -0.12 -0.04 2.28 2.21 1frtA1 PRO 162 HB3 -0.01 0.12 -0.06 -0.04 2.02 2.02 1frtA1 PRO 162 HG2 -0.01 0.17 -0.19 -0.04 2.03 1.96 1frtA1 PRO 162 HG3 -0.01 -0.03 -0.11 -0.04 2.03 1.83 1frtA1 PRO 162 HD2 -0.04 0.09 -0.69 -0.04 3.68 2.99 1frtA1 PRO 162 HD3 -0.05 0.21 -0.17 -0.04 3.65 3.59 1frtA1 GLU 163 H -0.03 0.38 -0.45 -0.55 8.60 7.96 1frtA1 GLU 163 HA -0.00 0.09 0.62 -0.75 4.29 4.25 1frtA1 GLU 163 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 1frtA1 GLU 163 HB3 0.03 -0.09 0.04 -0.04 1.99 1.93 1frtA1 GLU 163 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1frtA1 GLU 163 HG3 -0.01 0.47 0.10 -0.04 2.34 2.86 1frtA1 ARG 164 H -0.03 0.59 -0.03 -0.55 8.46 8.44 1frtA1 ARG 164 HA -0.06 -0.00 0.47 -0.75 4.34 3.99 1frtA1 ARG 164 HB2 -0.02 0.18 0.21 -0.04 1.90 2.23 1frtA1 ARG 164 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.76 1frtA1 ARG 164 HG2 0.05 -0.05 -0.00 -0.04 1.67 1.62 1frtA1 ARG 164 HG3 -0.02 0.01 0.01 -0.04 1.67 1.63 1frtA1 ARG 164 HD2 -0.07 0.02 -0.19 -0.04 3.22 2.94 1frtA1 ARG 164 HD3 0.10 -0.02 -0.07 -0.04 3.22 3.19 1frtA1 LEU 165 H -0.02 0.65 0.01 -0.55 8.37 8.47 1frtA1 LEU 165 HA 0.02 0.01 0.28 -0.75 4.35 3.91 1frtA1 LEU 165 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1frtA1 LEU 165 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 1frtA1 LEU 165 HG 0.01 -0.08 -0.13 -0.04 1.64 1.40 1frtA1 LEU 165 HD13 -0.00 0.07 -0.02 -0.04 0.93 0.93 1frtA1 LEU 165 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 1frtA1 LEU 166 H -0.01 0.45 -0.34 -0.55 8.37 7.92 1frtA1 LEU 166 HA 0.01 -0.01 0.32 -0.75 4.35 3.92 1frtA1 LEU 166 HB2 -0.00 0.30 0.21 -0.04 1.64 2.11 1frtA1 LEU 166 HB3 -0.00 0.05 0.11 -0.04 1.64 1.75 1frtA1 LEU 166 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 1frtA1 LEU 166 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1frtA1 LEU 166 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1frtA1 GLY 167 H -0.07 0.45 -0.30 -0.55 8.43 7.96 1frtA1 GLY 167 HA2 -0.04 0.01 0.56 -0.51 4.01 4.03 1frtA1 GLY 167 HA3 -0.12 0.03 0.35 -0.51 4.01 3.76 1frtA1 HIS 168 H -0.08 0.56 -0.14 -0.55 8.41 8.20 1frtA1 HIS 168 HA 0.03 -0.02 0.47 -0.75 4.63 4.36 1frtA1 HIS 168 HB2 -0.12 0.16 0.13 -0.04 3.26 3.38 1frtA1 HIS 168 HB3 -0.08 -0.02 -0.01 -0.04 3.20 3.04 1frtA1 HIS 168 HD2 -0.36 -0.04 -0.22 -0.04 6.97 6.31 1frtA1 HIS 168 HE1 -0.39 -0.01 -0.06 -0.04 7.75 7.25 1frtA1 LEU 169 H 0.09 0.54 -0.07 -0.55 8.37 8.37 1frtA1 LEU 169 HA 0.12 0.01 0.21 -0.75 4.35 3.93 1frtA1 LEU 169 HB2 0.05 0.09 -0.01 -0.04 1.64 1.72 1frtA1 LEU 169 HB3 0.06 -0.07 -0.09 -0.04 1.64 1.49 1frtA1 LEU 169 HG 0.05 0.31 -0.01 -0.04 1.64 1.95 1frtA1 LEU 169 HD13 0.03 -0.06 -0.19 -0.04 0.93 0.67 1frtA1 LEU 169 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.82 1frtA1 GLU 170 H 0.05 0.22 -0.52 -0.55 8.60 7.80 1frtA1 GLU 170 HA 0.04 0.10 0.62 -0.75 4.29 4.30 1frtA1 GLU 170 HB2 0.02 0.14 0.19 -0.04 2.09 2.40 1frtA1 GLU 170 HB3 0.02 -0.02 0.05 -0.04 1.99 1.99 1frtA1 GLU 170 HG2 0.02 -0.02 0.03 -0.04 2.34 2.34 1frtA1 GLU 170 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1frtA1 ARG 171 H 0.03 0.53 0.19 -0.55 8.46 8.67 1frtA1 ARG 171 HA 0.03 0.01 0.51 -0.75 4.34 4.14 1frtA1 ARG 171 HB2 0.05 0.03 0.10 -0.04 1.90 2.04 1frtA1 ARG 171 HB3 0.03 0.06 0.19 -0.04 1.80 2.04 1frtA1 ARG 171 HG2 -0.01 -0.07 0.12 -0.04 1.67 1.67 1frtA1 ARG 171 HG3 -0.02 0.04 0.22 -0.04 1.67 1.87 1frtA1 ARG 171 HD2 -0.13 -0.06 0.07 -0.04 3.22 3.06 1frtA1 ARG 171 HD3 -0.08 0.42 0.25 -0.04 3.22 3.77 1frtA1 GLY 172 H 0.16 0.53 -0.46 -0.55 8.43 8.11 1frtA1 GLY 172 HA2 0.03 0.12 0.93 -0.51 4.01 4.58 1frtA1 GLY 172 HA3 0.33 -0.01 0.33 -0.51 4.01 4.15 1frtA1 ARG 173 H 0.05 0.43 -0.30 -0.55 8.46 8.09 1frtA1 ARG 173 HA 0.08 0.08 0.46 -0.75 4.34 4.21 1frtA1 ARG 173 HB2 0.04 0.27 0.23 -0.04 1.90 2.40 1frtA1 ARG 173 HB3 0.03 -0.08 0.05 -0.04 1.80 1.77 1frtA1 ARG 173 HG2 0.05 -0.08 0.06 -0.04 1.67 1.66 1frtA1 ARG 173 HG3 0.06 0.15 0.18 -0.04 1.67 2.02 1frtA1 ARG 173 HD2 0.03 0.04 0.10 -0.04 3.22 3.35 1frtA1 ARG 173 HD3 0.03 -0.06 0.03 -0.04 3.22 3.18 1frtA1 GLN 174 H -0.01 0.16 -0.12 -0.55 8.47 7.94 1frtA1 GLN 174 HA 0.04 0.10 0.32 -0.75 4.36 4.07 1frtA1 GLN 174 HB2 -0.08 -0.01 0.03 -0.04 2.15 2.05 1frtA1 GLN 174 HB3 -0.06 0.03 -0.05 -0.04 2.02 1.90 1frtA1 GLN 174 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1frtA1 GLN 174 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 1frtA1 GLN 174 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1frtA1 GLN 174 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 1frtA1 ASN 175 H -0.17 0.12 -0.42 -0.55 8.53 7.51 1frtA1 ASN 175 HA -0.28 0.06 0.44 -0.75 4.76 4.23 1frtA1 ASN 175 HB2 -0.69 0.20 0.09 -0.04 2.88 2.44 1frtA1 ASN 175 HB3 -0.79 -0.02 -0.07 -0.04 2.79 1.87 1frtA1 ASN 175 HD21 -1.04 -0.01 -0.27 -0.04 7.03 5.67 1frtA1 ASN 175 HD22 -2.75 -0.01 -0.11 -0.04 7.74 4.83 1frtA1 LEU 176 H 0.07 0.36 -0.08 -0.55 8.37 8.18 1frtA1 LEU 176 HA 0.30 0.07 0.61 -0.75 4.35 4.58 1frtA1 LEU 176 HB2 0.15 0.06 0.11 -0.04 1.64 1.92 1frtA1 LEU 176 HB3 0.19 -0.05 0.07 -0.04 1.64 1.80 1frtA1 LEU 176 HG 0.32 0.23 0.00 -0.04 1.64 2.14 1frtA1 LEU 176 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.93 1frtA1 LEU 176 HD23 0.40 -0.03 -0.10 -0.04 0.89 1.13 1frtA1 GLU 177 H 0.14 0.52 -0.12 -0.55 8.60 8.59 1frtA1 GLU 177 HA 0.14 0.16 0.67 -0.75 4.29 4.51 1frtA1 GLU 177 HB2 0.10 0.06 0.07 -0.04 2.09 2.27 1frtA1 GLU 177 HB3 0.08 -0.05 0.15 -0.04 1.99 2.13 1frtA1 GLU 177 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.31 1frtA1 GLU 177 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 1frtA1 TRP 178 H 0.43 0.18 -0.65 -0.55 7.97 7.38 1frtA1 TRP 178 HA 0.08 0.03 0.46 -0.75 4.62 4.44 1frtA1 TRP 178 HB2 0.03 0.17 0.05 -0.04 3.23 3.44 1frtA1 TRP 178 HB3 0.18 0.02 -0.01 -0.04 3.23 3.39 1frtA1 TRP 178 HD1 0.03 -0.00 -0.01 -0.04 7.22 7.20 1frtA1 TRP 178 HE1 0.03 -0.03 0.02 -0.04 10.20 10.19 1frtA1 TRP 178 HE3 0.25 0.04 -0.14 -0.04 7.59 7.70 1frtA1 TRP 178 HZ2 0.06 0.01 0.02 -0.04 7.44 7.48 1frtA1 TRP 178 HZ3 0.29 0.01 -0.18 -0.04 7.13 7.20 1frtA1 TRP 178 HH2 0.11 -0.01 -0.15 -0.04 7.19 7.10 1frtA1 LYS 179 H -0.42 0.17 -0.19 -0.55 8.42 7.42 1frtA1 LYS 179 HA -0.25 0.51 0.90 -0.75 4.32 4.72 1frtA1 LYS 179 HB2 -0.15 -0.03 0.16 -0.04 1.87 1.81 1frtA1 LYS 179 HB3 -0.14 -0.15 -0.07 -0.04 1.79 1.39 1frtA1 LYS 179 HG2 -0.04 0.04 -0.70 -0.04 1.46 0.72 1frtA1 LYS 179 HG3 -0.07 0.03 -0.13 -0.04 1.46 1.25 1frtA1 LYS 179 HD2 -0.18 -0.24 -0.26 -0.04 1.69 0.98 1frtA1 LYS 179 HD3 -0.14 0.10 -0.03 -0.04 1.68 1.57 1frtA1 LYS 179 HE2 -0.02 0.07 -0.13 -0.04 2.99 2.87 1frtA1 LYS 179 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.87 1frtA1 GLU 180 H -1.91 0.13 -0.00 -0.55 8.60 6.27 1frtA1 GLU 180 HA -0.47 0.12 0.28 -0.75 4.29 3.47 1frtA1 GLU 180 HB2 -3.20 -0.06 0.17 -0.04 2.09 -1.04 1frtA1 GLU 180 HB3 -0.58 -0.15 0.13 -0.04 1.99 1.35 1frtA1 GLU 180 HG2 0.03 0.18 0.02 -0.04 2.34 2.53 1frtA1 GLU 180 HG3 0.32 -0.07 0.09 -0.04 2.34 2.64 1frtA1 PRO 181 HA -0.18 -0.01 0.47 -0.51 4.44 4.21 1frtA1 PRO 181 HB2 -0.07 0.06 -0.09 -0.04 2.28 2.14 1frtA1 PRO 181 HB3 -0.04 0.01 -0.17 -0.04 2.02 1.78 1frtA1 PRO 181 HG2 -0.04 -0.01 0.00 -0.04 2.03 1.95 1frtA1 PRO 181 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1frtA1 PRO 181 HD2 -0.10 0.04 0.13 -0.04 3.68 3.70 1frtA1 PRO 181 HD3 -0.12 0.24 0.04 -0.04 3.65 3.77 1frtA1 PRO 182 HA 0.05 0.34 0.36 -0.51 4.44 4.68 1frtA1 PRO 182 HB2 -0.32 -0.04 -0.17 -0.04 2.28 1.71 1frtA1 PRO 182 HB3 -0.82 0.00 -0.11 -0.04 2.02 1.06 1frtA1 PRO 182 HG2 -0.28 0.00 -0.06 -0.04 2.03 1.65 1frtA1 PRO 182 HG3 -0.59 0.00 -0.11 -0.04 2.03 1.29 1frtA1 PRO 182 HD2 -0.29 0.05 0.07 -0.04 3.68 3.48 1frtA1 PRO 182 HD3 -1.00 0.12 0.08 -0.04 3.65 2.81 1frtA1 SER 183 H 0.14 0.66 0.27 -0.55 8.46 8.98 1frtA1 SER 183 HA 0.03 0.10 0.73 -0.75 4.49 4.59 1frtA1 SER 183 HB2 0.16 0.02 0.15 -0.04 3.95 4.24 1frtA1 SER 183 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.87 1frtA1 MET 184 H 0.03 0.15 0.11 -0.55 8.47 8.21 1frtA1 MET 184 HA 0.13 0.34 1.02 -0.75 4.52 5.27 1frtA1 MET 184 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.08 1frtA1 MET 184 HB3 0.04 -0.03 -0.08 -0.04 2.03 1.93 1frtA1 MET 184 HG2 -0.05 0.09 -0.21 -0.04 2.63 2.41 1frtA1 MET 184 HG3 -0.06 0.01 -0.15 -0.04 2.56 2.32 1frtA1 MET 184 HE3 -0.00 -0.00 -0.28 -0.04 2.10 1.77 1frtA1 ARG 185 H 0.16 0.48 0.30 -0.55 8.46 8.84 1frtA1 ARG 185 HA 0.08 0.13 0.70 -0.75 4.34 4.49 1frtA1 ARG 185 HB2 0.25 -0.02 0.05 -0.04 1.90 2.15 1frtA1 ARG 185 HB3 0.11 -0.01 0.03 -0.04 1.80 1.88 1frtA1 ARG 185 HG2 0.06 -0.00 -0.54 -0.04 1.67 1.15 1frtA1 ARG 185 HG3 -0.01 -0.04 -0.10 -0.04 1.67 1.48 1frtA1 ARG 185 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1frtA1 ARG 185 HD3 0.02 0.18 0.19 -0.04 3.22 3.56 1frtA1 LEU 186 H 0.08 0.29 0.14 -0.55 8.37 8.33 1frtA1 LEU 186 HA 0.12 0.26 0.91 -0.75 4.35 4.88 1frtA1 LEU 186 HB2 0.11 -0.02 -0.19 -0.04 1.64 1.49 1frtA1 LEU 186 HB3 0.09 0.07 -0.22 -0.04 1.64 1.55 1frtA1 LEU 186 HG 0.13 -0.02 -0.32 -0.04 1.64 1.38 1frtA1 LEU 186 HD13 0.23 0.02 -0.26 -0.04 0.93 0.89 1frtA1 LEU 186 HD23 0.16 -0.02 -0.28 -0.04 0.89 0.71 1frtA1 LYS 187 H 0.10 0.49 0.24 -0.55 8.42 8.70 1frtA1 LYS 187 HA 0.06 0.13 0.85 -0.75 4.32 4.61 1frtA1 LYS 187 HB2 0.06 0.01 -0.01 -0.04 1.87 1.89 1frtA1 LYS 187 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 1frtA1 LYS 187 HG2 0.06 0.08 -0.09 -0.04 1.46 1.46 1frtA1 LYS 187 HG3 0.08 -0.03 -0.31 -0.04 1.46 1.16 1frtA1 LYS 187 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 1frtA1 LYS 187 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1frtA1 LYS 187 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1frtA1 LYS 187 HE3 0.09 0.00 -0.10 -0.04 2.99 2.95 1frtA1 ALA 188 H 0.04 0.18 0.19 -0.55 8.40 8.26 1frtA1 ALA 188 HA 0.02 0.31 1.08 -0.75 4.34 5.00 1frtA1 ALA 188 HB3 0.03 -0.02 0.00 -0.04 1.41 1.38 1frtA1 ARG 189 H 0.00 0.54 0.35 -0.55 8.46 8.80 1frtA1 ARG 189 HA 0.01 0.11 0.62 -0.75 4.34 4.32 1frtA1 ARG 189 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 1frtA1 ARG 189 HB3 0.01 0.02 -0.11 -0.04 1.80 1.68 1frtA1 ARG 189 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 1frtA1 ARG 189 HG3 -0.00 0.03 -0.18 -0.04 1.67 1.47 1frtA1 ARG 189 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1frtA1 ARG 189 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1frtA1 PRO 190 HA -0.00 0.03 0.55 -0.51 4.44 4.51 1frtA1 PRO 190 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 1frtA1 PRO 190 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1frtA1 PRO 190 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 1frtA1 PRO 190 HG3 0.00 0.01 0.10 -0.04 2.03 2.11 1frtA1 PRO 190 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 1frtA1 PRO 190 HD3 0.01 0.13 0.26 -0.04 3.65 4.00 1frtA1 GLY 191 H -0.00 0.40 0.24 -0.55 8.43 8.52 1frtA1 GLY 191 HA2 -0.01 0.22 0.81 -0.51 4.01 4.52 1frtA1 GLY 191 HA3 -0.01 -0.10 0.10 -0.51 4.01 3.48 1frtA1 ASN 192 H -0.01 0.08 0.04 -0.55 8.53 8.09 1frtA1 ASN 192 HA -0.00 0.17 0.72 -0.75 4.76 4.89 1frtA1 ASN 192 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 1frtA1 ASN 192 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1frtA1 ASN 192 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 1frtA1 ASN 192 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1frtA1 SER 193 H -0.00 0.13 0.10 -0.55 8.46 8.14 1frtA1 SER 193 HA 0.00 -0.01 0.33 -0.75 4.49 4.06 1frtA1 SER 193 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.08 1frtA1 SER 193 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 1frtA1 GLY 194 H 0.00 0.11 0.20 -0.55 8.43 8.20 1frtA1 GLY 194 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 1frtA1 GLY 194 HA3 0.00 0.11 0.63 -0.51 4.01 4.24 1frtA1 SER 195 H -0.00 0.70 0.07 -0.55 8.46 8.68 1frtA1 SER 195 HA -0.01 0.18 1.11 -0.75 4.49 5.02 1frtA1 SER 195 HB2 -0.01 -0.14 0.02 -0.04 3.95 3.77 1frtA1 SER 195 HB3 -0.03 0.08 0.11 -0.04 3.93 4.05 1frtA1 SER 196 H -0.03 0.79 0.36 -0.55 8.46 9.04 1frtA1 SER 196 HA -0.01 0.17 0.85 -0.75 4.49 4.74 1frtA1 SER 196 HB2 -0.01 -0.01 -0.24 -0.04 3.95 3.66 1frtA1 SER 196 HB3 -0.03 -0.01 -0.14 -0.04 3.93 3.71 1frtA1 VAL 197 H -0.03 0.69 0.25 -0.55 8.24 8.60 1frtA1 VAL 197 HA -0.10 0.32 1.03 -0.75 4.13 4.63 1frtA1 VAL 197 HB -0.02 0.07 0.00 -0.04 2.12 2.13 1frtA1 VAL 197 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 1frtA1 VAL 197 HG23 -0.04 -0.03 -0.21 -0.04 0.95 0.63 1frtA1 LEU 198 H -0.18 0.63 0.34 -0.55 8.37 8.62 1frtA1 LEU 198 HA -0.01 0.22 0.98 -0.75 4.35 4.79 1frtA1 LEU 198 HB2 -0.30 -0.07 0.04 -0.04 1.64 1.26 1frtA1 LEU 198 HB3 0.00 0.04 -0.05 -0.04 1.64 1.59 1frtA1 LEU 198 HG -0.34 0.01 -0.08 -0.04 1.64 1.18 1frtA1 LEU 198 HD13 -0.21 0.01 -0.13 -0.04 0.93 0.56 1frtA1 LEU 198 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.64 1frtA1 THR 199 H 0.08 0.62 0.28 -0.55 8.28 8.71 1frtA1 THR 199 HA 0.14 0.38 1.11 -0.75 4.39 5.26 1frtA1 THR 199 HB 0.08 -0.05 0.08 -0.04 4.32 4.39 1frtA1 THR 199 HG23 0.12 0.00 -0.22 -0.04 1.22 1.08 1frtA1 CYS 200 H 0.18 0.45 0.22 -0.55 8.50 8.80 1frtA1 CYS 200 HA 0.14 0.17 0.90 -0.75 4.58 5.04 1frtA1 CYS 200 HB2 0.01 -0.04 -0.00 -0.04 2.97 2.90 1frtA1 CYS 200 HB3 -0.19 -0.05 0.12 -0.04 2.97 2.81 1frtA1 ALA 201 H 0.17 0.68 0.34 -0.55 8.40 9.04 1frtA1 ALA 201 HA 0.20 0.24 1.12 -0.75 4.34 5.16 1frtA1 ALA 201 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.44 1frtA1 ALA 202 H 0.01 0.56 0.22 -0.55 8.40 8.64 1frtA1 ALA 202 HA 0.02 0.27 0.91 -0.75 4.34 4.79 1frtA1 ALA 202 HB3 -0.26 -0.02 -0.09 -0.04 1.41 1.00 1frtA1 PHE 203 H 0.30 0.75 0.31 -0.55 8.34 9.15 1frtA1 PHE 203 HA 0.05 0.16 1.10 -0.75 4.62 5.17 1frtA1 PHE 203 HB2 0.05 0.02 0.11 -0.04 3.15 3.30 1frtA1 PHE 203 HB3 0.10 -0.02 0.02 -0.04 3.06 3.12 1frtA1 PHE 203 HD2 0.09 0.13 -0.03 -0.04 7.28 7.43 1frtA1 PHE 203 HE2 0.14 -0.01 -0.10 -0.04 7.38 7.37 1frtA1 PHE 203 HZ 0.13 -0.03 -0.09 -0.04 7.32 7.29 1frtA1 SER 204 H 0.29 0.12 0.17 -0.55 8.46 8.49 1frtA1 SER 204 HA 0.19 -0.01 0.35 -0.75 4.49 4.27 1frtA1 SER 204 HB2 0.21 0.05 -0.05 -0.04 3.95 4.13 1frtA1 SER 204 HB3 0.22 0.01 0.12 -0.04 3.93 4.24 1frtA1 PHE 205 H -0.07 0.19 0.05 -0.55 8.34 7.96 1frtA1 PHE 205 HA 0.01 0.40 0.86 -0.75 4.62 5.14 1frtA1 PHE 205 HB2 -0.34 0.12 -0.01 -0.04 3.15 2.89 1frtA1 PHE 205 HB3 -0.20 -0.03 -0.43 -0.04 3.06 2.36 1frtA1 PHE 205 HD2 0.08 0.15 -0.37 -0.04 7.28 7.10 1frtA1 PHE 205 HE2 0.01 0.03 -0.31 -0.04 7.38 7.07 1frtA1 PHE 205 HZ 0.04 -0.01 -0.25 -0.04 7.32 7.05 1frtA1 TYR 206 H 0.11 0.72 0.24 -0.55 8.29 8.81 1frtA1 TYR 206 HA 0.31 -0.05 0.34 -0.75 4.56 4.41 1frtA1 TYR 206 HB2 0.81 0.02 -0.09 -0.04 3.06 3.76 1frtA1 TYR 206 HB3 0.06 -0.09 -0.02 -0.04 2.98 2.89 1frtA1 TYR 206 HD2 0.67 0.07 -0.07 -0.04 7.15 7.78 1frtA1 TYR 206 HE2 0.37 0.04 0.02 -0.04 6.85 7.24 1frtA1 PRO 207 HA -1.17 0.09 0.36 -0.51 4.44 3.21 1frtA1 PRO 207 HB2 -0.29 -0.13 0.08 -0.04 2.28 1.90 1frtA1 PRO 207 HB3 -0.46 0.10 0.17 -0.04 2.02 1.78 1frtA1 PRO 207 HG2 -0.39 -0.06 0.11 -0.04 2.03 1.65 1frtA1 PRO 207 HG3 -0.23 0.06 0.12 -0.04 2.03 1.94 1frtA1 PRO 207 HD2 -0.24 0.06 0.75 -0.04 3.68 4.21 1frtA1 PRO 207 HD3 -0.21 0.40 0.13 -0.04 3.65 3.92 1frtA1 PRO 208 HA -0.22 0.12 0.38 -0.51 4.44 4.21 1frtA1 PRO 208 HB2 -0.42 0.01 -0.01 -0.04 2.28 1.82 1frtA1 PRO 208 HB3 -1.50 0.03 0.05 -0.04 2.02 0.56 1frtA1 PRO 208 HG2 -0.23 0.02 0.01 -0.04 2.03 1.79 1frtA1 PRO 208 HG3 -0.30 0.04 0.04 -0.04 2.03 1.76 1frtA1 PRO 208 HD2 -0.37 0.12 0.22 -0.04 3.68 3.61 1frtA1 PRO 208 HD3 -0.38 0.16 0.12 -0.04 3.65 3.51 1frtA1 GLU 209 H -0.12 0.06 -0.35 -0.55 8.60 7.65 1frtA1 GLU 209 HA -0.05 0.07 0.62 -0.75 4.29 4.18 1frtA1 GLU 209 HB2 -0.14 -0.01 0.07 -0.04 2.09 1.97 1frtA1 GLU 209 HB3 -0.09 0.01 -0.06 -0.04 1.99 1.81 1frtA1 GLU 209 HG2 -0.08 0.02 -0.02 -0.04 2.34 2.22 1frtA1 GLU 209 HG3 -0.07 0.02 -0.03 -0.04 2.34 2.22 1frtA1 LEU 210 H -0.04 0.28 0.20 -0.55 8.37 8.26 1frtA1 LEU 210 HA -0.09 0.30 0.73 -0.75 4.35 4.54 1frtA1 LEU 210 HB2 -0.23 0.09 -0.35 -0.04 1.64 1.11 1frtA1 LEU 210 HB3 -0.20 -0.02 -0.07 -0.04 1.64 1.31 1frtA1 LEU 210 HG -0.59 0.01 -0.16 -0.04 1.64 0.86 1frtA1 LEU 210 HD13 -0.91 0.01 -0.14 -0.04 0.93 -0.16 1frtA1 LEU 210 HD23 -0.86 -0.02 -0.22 -0.04 0.89 -0.26 1frtA1 LYS 211 H -0.20 0.35 0.27 -0.55 8.42 8.29 1frtA1 LYS 211 HA -0.08 0.17 0.97 -0.75 4.32 4.63 1frtA1 LYS 211 HB2 -0.07 0.01 -0.07 -0.04 1.87 1.70 1frtA1 LYS 211 HB3 -0.09 -0.10 0.13 -0.04 1.79 1.69 1frtA1 LYS 211 HG2 -0.03 0.07 -0.21 -0.04 1.46 1.25 1frtA1 LYS 211 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 1frtA1 LYS 211 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.56 1frtA1 LYS 211 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.48 1frtA1 LYS 211 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 1frtA1 LYS 211 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1frtA1 PHE 212 H 0.10 0.18 0.18 -0.55 8.34 8.25 1frtA1 PHE 212 HA -0.16 0.27 1.06 -0.75 4.62 5.02 1frtA1 PHE 212 HB2 -0.13 0.02 0.13 -0.04 3.15 3.13 1frtA1 PHE 212 HB3 -0.30 0.01 -0.08 -0.04 3.06 2.65 1frtA1 PHE 212 HD2 -0.19 -0.00 -0.11 -0.04 7.28 6.93 1frtA1 PHE 212 HE2 -0.11 -0.01 -0.24 -0.04 7.38 6.98 1frtA1 PHE 212 HZ -0.06 -0.03 -0.36 -0.04 7.32 6.83 1frtA1 ARG 213 H -0.05 0.64 0.29 -0.55 8.46 8.79 1frtA1 ARG 213 HA 0.03 0.17 0.74 -0.75 4.34 4.53 1frtA1 ARG 213 HB2 0.04 -0.03 0.12 -0.04 1.90 1.98 1frtA1 ARG 213 HB3 0.01 0.02 -0.15 -0.04 1.80 1.63 1frtA1 ARG 213 HG2 -0.02 0.08 -0.05 -0.04 1.67 1.63 1frtA1 ARG 213 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.49 1frtA1 ARG 213 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.04 1frtA1 ARG 213 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.10 1frtA1 PHE 214 H 0.20 0.63 0.26 -0.55 8.34 8.88 1frtA1 PHE 214 HA 0.09 0.25 0.92 -0.75 4.62 5.13 1frtA1 PHE 214 HB2 0.05 0.03 -0.12 -0.04 3.15 3.07 1frtA1 PHE 214 HB3 0.11 0.00 -0.09 -0.04 3.06 3.04 1frtA1 PHE 214 HD2 0.02 0.04 -0.33 -0.04 7.28 6.97 1frtA1 PHE 214 HE2 -0.07 -0.02 -0.37 -0.04 7.38 6.89 1frtA1 PHE 214 HZ -0.10 0.10 -0.27 -0.04 7.32 7.01 1frtA1 LEU 215 H 0.31 0.58 0.20 -0.55 8.37 8.90 1frtA1 LEU 215 HA 0.14 0.26 0.59 -0.75 4.35 4.58 1frtA1 LEU 215 HB2 0.10 -0.05 -0.04 -0.04 1.64 1.60 1frtA1 LEU 215 HB3 0.06 -0.08 -0.36 -0.04 1.64 1.22 1frtA1 LEU 215 HG 0.08 0.00 -0.59 -0.04 1.64 1.09 1frtA1 LEU 215 HD13 0.04 0.00 -0.23 -0.04 0.93 0.70 1frtA1 LEU 215 HD23 0.05 0.04 -0.40 -0.04 0.89 0.53 1frtA1 ARG 216 H 0.05 0.61 0.05 -0.55 8.46 8.62 1frtA1 ARG 216 HA -0.35 0.24 0.73 -0.75 4.34 4.21 1frtA1 ARG 216 HB2 -0.14 -0.03 -0.01 -0.04 1.90 1.68 1frtA1 ARG 216 HB3 -0.12 0.04 0.11 -0.04 1.80 1.79 1frtA1 ARG 216 HG2 -0.38 0.04 -0.09 -0.04 1.67 1.20 1frtA1 ARG 216 HG3 -1.20 -0.04 -0.07 -0.04 1.67 0.32 1frtA1 ARG 216 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 1frtA1 ARG 216 HD3 -0.19 0.02 -0.03 -0.04 3.22 2.97 1frtA1 ASN 217 H -0.07 0.75 0.23 -0.55 8.53 8.89 1frtA1 ASN 217 HA 0.01 0.06 0.37 -0.75 4.76 4.44 1frtA1 ASN 217 HB2 -0.08 0.15 -0.12 -0.04 2.88 2.78 1frtA1 ASN 217 HB3 -0.03 -0.01 0.20 -0.04 2.79 2.91 1frtA1 ASN 217 HD21 0.48 -0.02 0.03 -0.04 7.03 7.48 1frtA1 ASN 217 HD22 0.11 0.03 0.09 -0.04 7.74 7.92 1frtA1 GLY 218 H 0.01 0.11 -0.29 -0.55 8.43 7.71 1frtA1 GLY 218 HA2 0.02 -0.02 0.14 -0.51 4.01 3.64 1frtA1 GLY 218 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1frtA1 LEU 219 H 0.00 0.31 -0.63 -0.55 8.37 7.51 1frtA1 LEU 219 HA 0.02 0.14 1.00 -0.75 4.35 4.75 1frtA1 LEU 219 HB2 -0.01 0.16 -0.03 -0.04 1.64 1.73 1frtA1 LEU 219 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 1frtA1 LEU 219 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 1frtA1 LEU 219 HD13 0.00 0.03 -0.05 -0.04 0.93 0.87 1frtA1 LEU 219 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1frtA1 ALA 220 H 0.03 0.13 0.12 -0.55 8.40 8.13 1frtA1 ALA 220 HA 0.07 0.10 0.43 -0.75 4.34 4.19 1frtA1 ALA 220 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1frtA1 SER 221 H 0.13 0.56 0.39 -0.55 8.46 8.99 1frtA1 SER 221 HA 0.08 0.18 0.93 -0.75 4.49 4.94 1frtA1 SER 221 HB2 0.16 -0.02 -0.18 -0.04 3.95 3.87 1frtA1 SER 221 HB3 0.25 -0.05 -0.25 -0.04 3.93 3.84 1frtA1 GLY 222 H 0.10 0.09 0.17 -0.55 8.43 8.25 1frtA1 GLY 222 HA2 0.07 0.05 0.39 -0.51 4.01 4.01 1frtA1 GLY 222 HA3 0.09 0.21 0.97 -0.51 4.01 4.76 1frtA1 SER 223 H 0.09 0.13 0.22 -0.55 8.46 8.36 1frtA1 SER 223 HA 0.14 0.14 0.96 -0.75 4.49 4.97 1frtA1 SER 223 HB2 0.07 0.02 0.19 -0.04 3.95 4.19 1frtA1 SER 223 HB3 0.06 0.04 0.09 -0.04 3.93 4.08 1frtA1 GLY 224 H 0.13 -0.06 0.05 -0.55 8.43 7.99 1frtA1 GLY 224 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 1frtA1 GLY 224 HA3 0.26 0.08 0.30 -0.51 4.01 4.13 1frtA1 ASN 225 H 0.00 0.58 0.33 -0.55 8.53 8.89 1frtA1 ASN 225 HA -0.02 0.10 0.73 -0.75 4.76 4.82 1frtA1 ASN 225 HB2 0.01 -0.03 0.31 -0.04 2.88 3.13 1frtA1 ASN 225 HB3 0.01 0.06 0.11 -0.04 2.79 2.92 1frtA1 ASN 225 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1frtA1 ASN 225 HD22 0.01 -0.00 0.03 -0.04 7.74 7.74 1frtA1 CYS 226 H -0.08 0.19 0.12 -0.55 8.50 8.19 1frtA1 CYS 226 HA -0.29 0.32 1.08 -0.75 4.58 4.94 1frtA1 CYS 226 HB2 -0.15 0.02 0.02 -0.04 2.97 2.82 1frtA1 CYS 226 HB3 -0.26 -0.01 0.00 -0.04 2.97 2.66 1frtA1 SER 227 H -0.68 0.53 0.43 -0.55 8.46 8.19 1frtA1 SER 227 HA -0.33 0.08 0.70 -0.75 4.49 4.19 1frtA1 SER 227 HB2 -1.49 -0.03 -0.02 -0.04 3.95 2.37 1frtA1 SER 227 HB3 -0.55 0.05 0.11 -0.04 3.93 3.49 1frtA1 THR 228 H -0.25 0.21 0.26 -0.55 8.28 7.95 1frtA1 THR 228 HA -0.09 0.26 0.98 -0.75 4.39 4.78 1frtA1 THR 228 HB -0.00 -0.04 0.05 -0.04 4.32 4.28 1frtA1 THR 228 HG23 0.16 0.02 0.09 -0.04 1.22 1.45 1frtA1 GLY 229 H 0.26 0.51 0.38 -0.55 8.43 9.03 1frtA1 GLY 229 HA2 0.18 0.07 0.55 -0.51 4.01 4.30 1frtA1 GLY 229 HA3 0.25 0.05 0.35 -0.51 4.01 4.16 1frtA1 PRO 230 HA -0.08 0.12 0.72 -0.51 4.44 4.69 1frtA1 PRO 230 HB2 0.02 -0.10 -0.03 -0.04 2.28 2.13 1frtA1 PRO 230 HB3 0.10 0.07 0.11 -0.04 2.02 2.27 1frtA1 PRO 230 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 1frtA1 PRO 230 HG3 0.12 0.05 0.07 -0.04 2.03 2.23 1frtA1 PRO 230 HD2 0.14 0.12 0.27 -0.04 3.68 4.17 1frtA1 PRO 230 HD3 0.17 0.14 0.14 -0.04 3.65 4.07 1frtA1 ASN 231 H -0.19 0.28 0.26 -0.55 8.53 8.33 1frtA1 ASN 231 HA 0.03 0.26 0.65 -0.75 4.76 4.94 1frtA1 ASN 231 HB2 -0.04 0.11 -0.16 -0.04 2.88 2.75 1frtA1 ASN 231 HB3 -0.01 -0.14 -0.05 -0.04 2.79 2.54 1frtA1 ASN 231 HD21 0.25 -0.03 -0.01 -0.04 7.03 7.20 1frtA1 ASN 231 HD22 0.13 -0.03 -0.09 -0.04 7.74 7.70 1frtA1 GLY 232 H -0.03 0.09 -0.07 -0.55 8.43 7.87 1frtA1 GLY 232 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1frtA1 GLY 232 HA3 -0.00 0.17 0.46 -0.51 4.01 4.12 1frtA1 ASP 233 H -0.05 -0.01 -0.28 -0.55 8.40 7.51 1frtA1 ASP 233 HA -0.04 0.19 0.80 -0.75 4.63 4.83 1frtA1 ASP 233 HB2 -0.03 0.01 0.16 -0.04 2.71 2.82 1frtA1 ASP 233 HB3 -0.01 0.08 -0.19 -0.04 2.70 2.55 1frtA1 GLY 234 H -0.11 0.03 0.04 -0.55 8.43 7.85 1frtA1 GLY 234 HA2 -0.09 -0.00 0.34 -0.51 4.01 3.75 1frtA1 GLY 234 HA3 -0.12 0.25 0.84 -0.51 4.01 4.46 1frtA1 SER 235 H -0.04 -0.01 -0.22 -0.55 8.46 7.64 1frtA1 SER 235 HA 0.24 0.33 0.71 -0.75 4.49 5.01 1frtA1 SER 235 HB2 0.17 -0.03 -0.10 -0.04 3.95 3.94 1frtA1 SER 235 HB3 0.35 0.07 -0.21 -0.04 3.93 4.09 1frtA1 PHE 236 H -0.11 0.63 0.29 -0.55 8.34 8.60 1frtA1 PHE 236 HA -0.03 0.13 1.14 -0.75 4.62 5.10 1frtA1 PHE 236 HB2 -1.04 0.03 -0.01 -0.04 3.15 2.09 1frtA1 PHE 236 HB3 -0.18 0.03 0.17 -0.04 3.06 3.04 1frtA1 PHE 236 HD2 -0.03 0.15 -0.08 -0.04 7.28 7.28 1frtA1 PHE 236 HE2 0.33 0.02 -0.03 -0.04 7.38 7.65 1frtA1 PHE 236 HZ 0.28 0.10 -0.05 -0.04 7.32 7.60 1frtA1 HIS 237 H 0.30 0.51 0.32 -0.55 8.41 8.99 1frtA1 HIS 237 HA 0.27 0.36 0.88 -0.75 4.63 5.38 1frtA1 HIS 237 HB2 0.09 -0.07 -0.11 -0.04 3.26 3.13 1frtA1 HIS 237 HB3 0.20 0.00 0.02 -0.04 3.20 3.38 1frtA1 HIS 237 HD2 -0.09 -0.06 -0.01 -0.04 6.97 6.76 1frtA1 HIS 237 HE1 -0.21 -0.04 -0.11 -0.04 7.75 7.35 1frtA1 ALA 238 H 0.20 0.44 0.35 -0.55 8.40 8.85 1frtA1 ALA 238 HA 0.22 0.21 0.80 -0.75 4.34 4.82 1frtA1 ALA 238 HB3 0.27 -0.01 0.09 -0.04 1.41 1.72 1frtA1 TRP 239 H -0.23 0.50 0.36 -0.55 7.97 8.05 1frtA1 TRP 239 HA -0.04 0.32 0.72 -0.75 4.62 4.87 1frtA1 TRP 239 HB2 0.00 -0.00 -0.01 -0.04 3.23 3.18 1frtA1 TRP 239 HB3 0.07 0.09 -0.12 -0.04 3.23 3.23 1frtA1 TRP 239 HD1 -0.01 0.01 -0.28 -0.04 7.22 6.89 1frtA1 TRP 239 HE1 0.01 -0.01 -0.12 -0.04 10.20 10.05 1frtA1 TRP 239 HE3 0.30 -0.02 -0.49 -0.04 7.59 7.35 1frtA1 TRP 239 HZ2 0.03 -0.01 -0.11 -0.04 7.44 7.31 1frtA1 TRP 239 HZ3 0.08 0.03 -0.29 -0.04 7.13 6.90 1frtA1 TRP 239 HH2 0.03 0.02 -0.18 -0.04 7.19 7.02 1frtA1 SER 240 H -0.19 0.46 0.29 -0.55 8.46 8.47 1frtA1 SER 240 HA -0.20 0.24 0.61 -0.75 4.49 4.39 1frtA1 SER 240 HB2 -1.16 -0.01 -0.10 -0.04 3.95 2.63 1frtA1 SER 240 HB3 -0.62 -0.09 0.02 -0.04 3.93 3.21 1frtA1 LEU 241 H 0.03 0.32 0.15 -0.55 8.37 8.32 1frtA1 LEU 241 HA 0.06 0.44 1.17 -0.75 4.35 5.26 1frtA1 LEU 241 HB2 0.03 -0.09 0.10 -0.04 1.64 1.64 1frtA1 LEU 241 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 1frtA1 LEU 241 HG 0.17 0.12 -0.02 -0.04 1.64 1.88 1frtA1 LEU 241 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 1frtA1 LEU 241 HD23 0.19 -0.01 -0.27 -0.04 0.89 0.77 1frtA1 LEU 242 H -0.19 0.60 0.31 -0.55 8.37 8.54 1frtA1 LEU 242 HA -0.24 0.10 0.95 -0.75 4.35 4.41 1frtA1 LEU 242 HB2 -1.16 -0.01 -0.22 -0.04 1.64 0.20 1frtA1 LEU 242 HB3 -0.93 -0.04 0.01 -0.04 1.64 0.64 1frtA1 LEU 242 HG -0.44 0.12 -0.15 -0.04 1.64 1.12 1frtA1 LEU 242 HD13 -0.22 -0.00 -0.00 -0.04 0.93 0.66 1frtA1 LEU 242 HD23 -0.87 -0.00 -0.16 -0.04 0.89 -0.18 1frtA1 GLU 243 H -0.16 0.15 0.17 -0.55 8.60 8.21 1frtA1 GLU 243 HA -0.12 0.32 1.11 -0.75 4.29 4.85 1frtA1 GLU 243 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.04 1frtA1 GLU 243 HB3 -0.08 -0.03 0.17 -0.04 1.99 2.01 1frtA1 GLU 243 HG2 -0.05 0.04 -0.21 -0.04 2.34 2.07 1frtA1 GLU 243 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 1frtA1 VAL 244 H -0.11 0.63 0.29 -0.55 8.24 8.49 1frtA1 VAL 244 HA -0.08 0.21 0.86 -0.75 4.13 4.37 1frtA1 VAL 244 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 1frtA1 VAL 244 HG13 -0.70 0.01 -0.28 -0.04 0.97 -0.05 1frtA1 VAL 244 HG23 -0.08 -0.00 -0.23 -0.04 0.95 0.60 1frtA1 LYS 245 H 0.04 0.14 0.13 -0.55 8.42 8.17 1frtA1 LYS 245 HA 0.01 0.16 0.63 -0.75 4.32 4.36 1frtA1 LYS 245 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 1frtA1 LYS 245 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 1frtA1 LYS 245 HG2 0.02 0.11 0.12 -0.04 1.46 1.67 1frtA1 LYS 245 HG3 0.01 0.00 0.10 -0.04 1.46 1.53 1frtA1 LYS 245 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1frtA1 LYS 245 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 1frtA1 LYS 245 HE2 0.02 0.03 0.03 -0.04 2.99 3.02 1frtA1 LYS 245 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1frtA1 ARG 246 H 0.01 0.71 0.37 -0.55 8.46 9.00 1frtA1 ARG 246 HA 0.02 -0.05 0.33 -0.75 4.34 3.88 1frtA1 ARG 246 HB2 0.01 0.32 -0.02 -0.04 1.90 2.17 1frtA1 ARG 246 HB3 0.02 -0.00 -0.03 -0.04 1.80 1.74 1frtA1 ARG 246 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 1frtA1 ARG 246 HG3 0.01 -0.04 -0.13 -0.04 1.67 1.48 1frtA1 ARG 246 HD2 0.00 0.09 -0.43 -0.04 3.22 2.85 1frtA1 ARG 246 HD3 0.01 -0.07 -0.08 -0.04 3.22 3.04 1frtA1 GLY 247 H 0.05 0.10 0.10 -0.55 8.43 8.12 1frtA1 GLY 247 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 1frtA1 GLY 247 HA3 0.06 0.21 0.68 -0.51 4.01 4.46 1frtA1 ASP 248 H 0.07 0.49 -0.33 -0.55 8.40 8.08 1frtA1 ASP 248 HA 0.08 0.14 0.37 -0.75 4.63 4.47 1frtA1 ASP 248 HB2 0.08 0.12 -0.00 -0.04 2.71 2.87 1frtA1 ASP 248 HB3 0.18 -0.05 0.02 -0.04 2.70 2.81 1frtA1 GLU 249 H 0.09 0.04 -0.22 -0.55 8.60 7.97 1frtA1 GLU 249 HA 0.22 0.07 0.18 -0.75 4.29 4.01 1frtA1 GLU 249 HB2 0.10 0.02 0.03 -0.04 2.09 2.19 1frtA1 GLU 249 HB3 0.09 0.05 -0.04 -0.04 1.99 2.04 1frtA1 GLU 249 HG2 0.04 0.04 -0.06 -0.04 2.34 2.31 1frtA1 GLU 249 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 1frtA1 HIS 250 H 0.13 0.14 -0.10 -0.55 8.41 8.03 1frtA1 HIS 250 HA -0.01 0.09 0.33 -0.75 4.63 4.29 1frtA1 HIS 250 HB2 -0.09 0.04 0.15 -0.04 3.26 3.32 1frtA1 HIS 250 HB3 -0.06 -0.04 0.10 -0.04 3.20 3.16 1frtA1 HIS 250 HD2 -0.29 0.00 -0.10 -0.04 6.97 6.54 1frtA1 HIS 250 HE1 -0.05 0.05 0.00 -0.04 7.75 7.72 1frtA1 HIS 251 H -0.20 0.32 -0.62 -0.55 8.41 7.37 1frtA1 HIS 251 HA -0.19 0.12 0.66 -0.75 4.63 4.47 1frtA1 HIS 251 HB2 -0.47 0.19 0.12 -0.04 3.26 3.06 1frtA1 HIS 251 HB3 -0.46 -0.12 0.10 -0.04 3.20 2.67 1frtA1 HIS 251 HD2 -0.30 0.06 0.02 -0.04 6.97 6.71 1frtA1 HIS 251 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 1frtA1 TYR 252 H 0.13 0.43 0.07 -0.55 8.29 8.37 1frtA1 TYR 252 HA 0.08 0.42 1.02 -0.75 4.56 5.33 1frtA1 TYR 252 HB2 0.04 0.03 0.06 -0.04 3.06 3.15 1frtA1 TYR 252 HB3 0.11 0.01 -0.06 -0.04 2.98 3.00 1frtA1 TYR 252 HD2 0.02 0.06 -0.14 -0.04 7.15 7.05 1frtA1 TYR 252 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1frtA1 GLN 253 H 0.25 0.47 0.41 -0.55 8.47 9.05 1frtA1 GLN 253 HA 0.15 0.17 0.85 -0.75 4.36 4.78 1frtA1 GLN 253 HB2 0.10 -0.10 0.03 -0.04 2.15 2.14 1frtA1 GLN 253 HB3 0.08 0.08 0.07 -0.04 2.02 2.21 1frtA1 GLN 253 HG2 0.07 0.06 0.00 -0.04 2.40 2.49 1frtA1 GLN 253 HG3 0.07 0.01 -0.32 -0.04 2.39 2.10 1frtA1 GLN 253 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.86 1frtA1 GLN 253 HE22 0.04 0.04 -0.12 -0.04 7.69 7.61 1frtA1 CYS 254 H 0.09 0.52 0.26 -0.55 8.50 8.82 1frtA1 CYS 254 HA -0.04 0.22 1.04 -0.75 4.58 5.04 1frtA1 CYS 254 HB2 0.05 -0.03 -0.11 -0.04 2.97 2.85 1frtA1 CYS 254 HB3 0.05 -0.03 0.02 -0.04 2.97 2.97 1frtA1 GLN 255 H -0.07 0.76 0.33 -0.55 8.47 8.94 1frtA1 GLN 255 HA -0.04 0.33 1.02 -0.75 4.36 4.92 1frtA1 GLN 255 HB2 0.00 -0.06 -0.19 -0.04 2.15 1.86 1frtA1 GLN 255 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 1frtA1 GLN 255 HG2 -0.04 0.03 -0.20 -0.04 2.40 2.14 1frtA1 GLN 255 HG3 -0.02 -0.00 -0.30 -0.04 2.39 2.02 1frtA1 GLN 255 HE21 -0.01 0.01 -0.13 -0.04 6.97 6.80 1frtA1 GLN 255 HE22 -0.01 0.00 -0.27 -0.04 7.69 7.37 1frtA1 VAL 256 H -0.10 0.45 0.26 -0.55 8.24 8.30 1frtA1 VAL 256 HA -0.20 0.44 1.24 -0.75 4.13 4.86 1frtA1 VAL 256 HB -0.40 0.03 -0.06 -0.04 2.12 1.65 1frtA1 VAL 256 HG13 -0.51 -0.02 -0.22 -0.04 0.97 0.18 1frtA1 VAL 256 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.64 1frtA1 GLU 257 H -0.18 0.38 0.31 -0.55 8.60 8.57 1frtA1 GLU 257 HA -0.08 0.16 0.86 -0.75 4.29 4.48 1frtA1 GLU 257 HB2 -0.09 -0.08 0.08 -0.04 2.09 1.96 1frtA1 GLU 257 HB3 -0.07 0.06 -0.02 -0.04 1.99 1.92 1frtA1 GLU 257 HG2 -0.07 -0.04 -0.34 -0.04 2.34 1.85 1frtA1 GLU 257 HG3 -0.07 0.00 -0.08 -0.04 2.34 2.16 1frtA1 HIS 258 H -0.03 0.33 0.11 -0.55 8.41 8.27 1frtA1 HIS 258 HA -0.14 0.15 0.58 -0.75 4.63 4.47 1frtA1 HIS 258 HB2 -0.25 0.08 -0.36 -0.04 3.26 2.70 1frtA1 HIS 258 HB3 -0.16 -0.04 -0.05 -0.04 3.20 2.91 1frtA1 HIS 258 HD2 -0.18 0.14 0.07 -0.04 6.97 6.96 1frtA1 HIS 258 HE1 -0.07 0.22 -0.25 -0.04 7.75 7.61 1frtA1 GLU 259 H -0.48 0.25 0.12 -0.55 8.60 7.94 1frtA1 GLU 259 HA -0.13 0.09 0.40 -0.75 4.29 3.90 1frtA1 GLU 259 HB2 -0.33 0.06 0.06 -0.04 2.09 1.84 1frtA1 GLU 259 HB3 -0.15 0.06 0.08 -0.04 1.99 1.94 1frtA1 GLU 259 HG2 -0.13 0.01 0.04 -0.04 2.34 2.21 1frtA1 GLU 259 HG3 -0.23 -0.08 0.08 -0.04 2.34 2.06 1frtA1 GLY 260 H 0.06 0.01 -0.46 -0.55 8.43 7.49 1frtA1 GLY 260 HA2 -0.06 0.16 0.67 -0.51 4.01 4.28 1frtA1 GLY 260 HA3 0.04 -0.02 0.20 -0.51 4.01 3.73 1frtA1 LEU 261 H 0.00 0.58 -0.19 -0.55 8.37 8.22 1frtA1 LEU 261 HA -0.02 0.14 0.94 -0.75 4.35 4.65 1frtA1 LEU 261 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 1frtA1 LEU 261 HB3 -0.03 0.09 -0.00 -0.04 1.64 1.66 1frtA1 LEU 261 HG -0.02 -0.11 -0.13 -0.04 1.64 1.34 1frtA1 LEU 261 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1frtA1 LEU 261 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.77 1frtA1 ALA 262 H -0.02 0.13 0.15 -0.55 8.40 8.12 1frtA1 ALA 262 HA -0.02 0.09 0.36 -0.75 4.34 4.01 1frtA1 ALA 262 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 1frtA1 GLN 263 H -0.02 0.28 -0.08 -0.55 8.47 8.10 1frtA1 GLN 263 HA -0.03 0.08 0.35 -0.75 4.36 4.01 1frtA1 GLN 263 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 1frtA1 GLN 263 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 1frtA1 GLN 263 HG2 -0.02 -0.10 -0.07 -0.04 2.40 2.17 1frtA1 GLN 263 HG3 -0.02 0.08 -0.10 -0.04 2.39 2.32 1frtA1 GLN 263 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1frtA1 GLN 263 HE22 -0.01 -0.07 -0.11 -0.04 7.69 7.45 1frtA1 PRO 264 HA -0.05 0.17 0.42 -0.51 4.44 4.47 1frtA1 PRO 264 HB2 -0.03 -0.02 -0.08 -0.04 2.28 2.11 1frtA1 PRO 264 HB3 -0.04 0.01 -0.07 -0.04 2.02 1.88 1frtA1 PRO 264 HG2 -0.02 0.02 0.00 -0.04 2.03 1.98 1frtA1 PRO 264 HG3 -0.04 0.02 0.01 -0.04 2.03 1.98 1frtA1 PRO 264 HD2 -0.02 0.09 0.13 -0.04 3.68 3.84 1frtA1 PRO 264 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 1frtA1 LEU 265 H -0.06 0.41 0.26 -0.55 8.37 8.43 1frtA1 LEU 265 HA -0.03 0.18 1.01 -0.75 4.35 4.75 1frtA1 LEU 265 HB2 -0.05 0.07 -0.00 -0.04 1.64 1.61 1frtA1 LEU 265 HB3 -0.07 -0.07 0.18 -0.04 1.64 1.63 1frtA1 LEU 265 HG -0.03 -0.00 -0.20 -0.04 1.64 1.37 1frtA1 LEU 265 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 1frtA1 LEU 265 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1frtA1 THR 266 H -0.01 0.17 0.11 -0.55 8.28 8.00 1frtA1 THR 266 HA -0.00 0.16 0.89 -0.75 4.39 4.67 1frtA1 THR 266 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 1frtA1 THR 266 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1frtA1 VAL 267 H 0.02 0.81 0.43 -0.55 8.24 8.95 1frtA1 VAL 267 HA 0.02 0.15 0.87 -0.75 4.13 4.42 1frtA1 VAL 267 HB 0.04 -0.05 0.07 -0.04 2.12 2.14 1frtA1 VAL 267 HG13 0.06 0.00 -0.24 -0.04 0.97 0.75 1frtA1 VAL 267 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 1frtA1 ASP 268 H 0.04 0.21 0.17 -0.55 8.40 8.27 1frtA1 ASP 268 HA 0.06 0.15 1.02 -0.75 4.63 5.11 1frtA1 ASP 268 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 1frtA1 ASP 268 HB3 0.04 0.13 -0.01 -0.04 2.70 2.81 1frtA1 LEU 269 H 0.07 0.16 0.08 -0.55 8.37 8.14 1frtA1 LEU 269 HA 0.07 0.22 0.27 -0.75 4.35 4.16 1frtA1 LEU 269 HB2 0.09 0.10 0.08 -0.04 1.64 1.87 1frtA1 LEU 269 HB3 0.06 -0.01 0.05 -0.04 1.64 1.70 1frtA1 LEU 269 HG 0.07 -0.05 -0.06 -0.04 1.64 1.56 1frtA1 LEU 269 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.78 1frtA1 LEU 269 HD23 0.11 0.01 -0.16 -0.04 0.89 0.80