============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 21 0.900 10.872 48.067 5.702 -99.200 -91.000 TYR 34 0.840 9.553 51.230 2.277 -99.200 -91.000 TYR 58 0.840 -2.594 65.983 5.035 -99.200 -91.000 PHE 61 1.000 2.412 56.378 2.407 -99.200 -91.000 HIS 68 0.900 21.860 63.306 -0.190 -99.200 -91.000 TYR 70 0.840 14.332 65.391 1.015 -99.200 -91.000 HIS 101 0.900 -0.875 64.154 16.084 -99.200 -91.000 HIS 105 0.900 11.378 55.771 16.634 -99.200 -91.000 PHE 112 1.000 28.772 50.169 11.586 -99.200 -91.000 TYR 142 0.840 24.731 58.589 18.708 -99.200 -91.000 HIS 147 0.900 26.163 49.799 19.429 -99.200 -91.000 HIS 207 0.900 31.603 57.537 -6.699 -99.200 -91.000 PHE 212 1.000 42.048 52.023 4.016 -99.200 -91.000 HIS 221 0.900 45.226 47.168 10.886 -99.200 -91.000 TRP 222 1.040 37.980 45.843 14.077 -99.200 -91.000 TRP6 222 1.020 36.387 47.369 13.260 -99.200 -91.000 TYR 228 0.840 23.760 48.276 0.103 -99.200 -91.000 HIS 255 0.900 20.715 43.052 11.714 -99.200 -91.000 PHE 261 1.000 7.913 44.319 9.217 -99.200 -91.000 PHE 264 1.000 8.662 52.117 9.227 -99.200 -91.000 PHE 278 1.000 20.787 44.264 1.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nloA1 ASP 22 HA -0.00 -0.14 0.24 -0.75 4.63 3.97 2nloA1 ASP 22 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 2nloA1 ASP 22 HB3 -0.01 0.10 -0.03 -0.04 2.70 2.71 2nloA1 SER 23 H -0.01 -0.01 0.11 -0.55 8.46 8.00 2nloA1 SER 23 HA -0.00 0.12 0.45 -0.75 4.49 4.30 2nloA1 SER 23 HB2 -0.02 0.06 0.05 -0.04 3.95 3.99 2nloA1 SER 23 HB3 -0.01 -0.10 0.11 -0.04 3.93 3.89 2nloA1 ILE 24 H -0.01 0.63 0.35 -0.55 8.25 8.67 2nloA1 ILE 24 HA -0.07 0.19 0.85 -0.75 4.18 4.40 2nloA1 ILE 24 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 2nloA1 ILE 24 HG12 -0.04 0.05 -0.08 -0.04 1.49 1.38 2nloA1 ILE 24 HG13 -0.00 0.15 -0.25 -0.04 1.21 1.06 2nloA1 ILE 24 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.63 2nloA1 ILE 24 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 2nloA1 LEU 25 H -0.17 0.25 0.23 -0.55 8.37 8.13 2nloA1 LEU 25 HA -0.28 0.20 1.09 -0.75 4.35 4.60 2nloA1 LEU 25 HB2 -0.30 0.03 -0.08 -0.04 1.64 1.24 2nloA1 LEU 25 HB3 -0.40 0.10 0.20 -0.04 1.64 1.50 2nloA1 LEU 25 HG -1.99 -0.08 -0.21 -0.04 1.64 -0.68 2nloA1 LEU 25 HD13 -0.52 -0.00 0.02 -0.04 0.93 0.38 2nloA1 LEU 25 HD23 -0.48 0.01 -0.20 -0.04 0.89 0.17 2nloA1 LEU 26 H -0.32 0.71 0.46 -0.55 8.37 8.68 2nloA1 LEU 26 HA -0.30 0.35 1.02 -0.75 4.35 4.67 2nloA1 LEU 26 HB2 -0.32 -0.06 -0.01 -0.04 1.64 1.20 2nloA1 LEU 26 HB3 -0.74 -0.07 0.00 -0.04 1.64 0.80 2nloA1 LEU 26 HG -0.19 -0.04 -0.51 -0.04 1.64 0.85 2nloA1 LEU 26 HD13 0.17 -0.01 -0.20 -0.04 0.93 0.85 2nloA1 LEU 26 HD23 -0.88 0.04 -0.12 -0.04 0.89 -0.11 2nloA1 GLY 27 H -0.41 0.38 0.36 -0.55 8.43 8.21 2nloA1 GLY 27 HA2 -0.56 0.08 0.41 -0.51 4.01 3.43 2nloA1 GLY 27 HA3 -0.07 0.08 0.48 -0.51 4.01 3.99 2nloA1 LEU 28 H 0.01 0.51 0.25 -0.55 8.37 8.59 2nloA1 LEU 28 HA 0.09 0.31 0.94 -0.75 4.35 4.93 2nloA1 LEU 28 HB2 0.44 0.01 -0.16 -0.04 1.64 1.90 2nloA1 LEU 28 HB3 0.27 -0.07 0.07 -0.04 1.64 1.87 2nloA1 LEU 28 HG 0.15 -0.04 -0.50 -0.04 1.64 1.21 2nloA1 LEU 28 HD13 0.19 0.02 -0.32 -0.04 0.93 0.78 2nloA1 LEU 28 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.88 2nloA1 ILE 29 H 0.05 0.70 0.29 -0.55 8.25 8.73 2nloA1 ILE 29 HA 0.02 0.30 0.96 -0.75 4.18 4.71 2nloA1 ILE 29 HB -0.03 -0.03 0.16 -0.04 1.89 1.95 2nloA1 ILE 29 HG12 -0.13 0.03 -0.09 -0.04 1.49 1.25 2nloA1 ILE 29 HG13 -0.10 0.01 -0.11 -0.04 1.21 0.97 2nloA1 ILE 29 HG23 -0.21 0.00 -0.06 -0.04 0.93 0.62 2nloA1 ILE 29 HD13 -0.19 0.02 -0.17 -0.04 0.88 0.50 2nloA1 GLY 30 H 0.15 0.58 0.34 -0.55 8.43 8.96 2nloA1 GLY 30 HA2 0.29 0.12 0.25 -0.51 4.01 4.16 2nloA1 GLY 30 HA3 0.16 -0.00 0.28 -0.51 4.01 3.94 2nloA1 GLN 31 H 0.07 0.56 0.23 -0.55 8.47 8.79 2nloA1 GLN 31 HA 0.08 -0.13 0.96 -0.75 4.36 4.52 2nloA1 GLN 31 HB2 0.02 0.08 0.08 -0.04 2.15 2.30 2nloA1 GLN 31 HB3 0.04 0.03 -0.01 -0.04 2.02 2.04 2nloA1 GLN 31 HG2 0.05 -0.10 -0.07 -0.04 2.40 2.24 2nloA1 GLN 31 HG3 -0.05 -0.00 -0.20 -0.04 2.39 2.09 2nloA1 GLN 31 HE21 -0.04 0.05 -0.01 -0.04 6.97 6.92 2nloA1 GLN 31 HE22 0.05 0.01 -0.05 -0.04 7.69 7.66 2nloA1 GLY 32 H 0.06 0.02 0.12 -0.55 8.43 8.08 2nloA1 GLY 32 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 2nloA1 GLY 32 HA3 0.05 0.16 0.40 -0.51 4.01 4.12 2nloA1 LEU 33 H 0.06 0.06 0.02 -0.55 8.37 7.96 2nloA1 LEU 33 HA 0.08 0.24 0.33 -0.75 4.35 4.24 2nloA1 LEU 33 HB2 0.08 -0.00 -0.06 -0.04 1.64 1.61 2nloA1 LEU 33 HB3 0.10 0.05 0.03 -0.04 1.64 1.78 2nloA1 LEU 33 HG 0.09 -0.16 -0.44 -0.04 1.64 1.09 2nloA1 LEU 33 HD13 0.11 -0.01 -0.27 -0.04 0.93 0.72 2nloA1 LEU 33 HD23 0.11 0.03 -0.42 -0.04 0.89 0.57 2nloA1 ASP 34 H 0.04 0.09 -0.22 -0.55 8.40 7.77 2nloA1 ASP 34 HA 0.04 0.07 0.21 -0.75 4.63 4.19 2nloA1 ASP 34 HB2 0.03 -0.02 0.07 -0.04 2.71 2.74 2nloA1 ASP 34 HB3 0.02 0.11 -0.02 -0.04 2.70 2.77 2nloA1 LEU 35 H 0.04 0.05 -0.26 -0.55 8.37 7.65 2nloA1 LEU 35 HA 0.02 0.24 0.52 -0.75 4.35 4.37 2nloA1 LEU 35 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 2nloA1 LEU 35 HB3 0.02 0.04 0.12 -0.04 1.64 1.78 2nloA1 LEU 35 HG 0.02 -0.11 -0.05 -0.04 1.64 1.45 2nloA1 LEU 35 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2nloA1 LEU 35 HD23 0.01 0.04 -0.09 -0.04 0.89 0.80 2nloA1 SER 36 H 0.06 0.39 -0.39 -0.55 8.46 7.97 2nloA1 SER 36 HA 0.10 -0.02 0.39 -0.75 4.49 4.21 2nloA1 SER 36 HB2 0.09 -0.02 0.08 -0.04 3.95 4.07 2nloA1 SER 36 HB3 0.07 0.10 0.08 -0.04 3.93 4.14 2nloA1 ARG 37 H 0.05 0.11 0.20 -0.55 8.46 8.26 2nloA1 ARG 37 HA -0.07 0.21 0.74 -0.75 4.34 4.47 2nloA1 ARG 37 HB2 -0.17 -0.05 0.06 -0.04 1.90 1.70 2nloA1 ARG 37 HB3 -0.29 0.05 0.14 -0.04 1.80 1.66 2nloA1 ARG 37 HG2 -0.19 0.07 -0.04 -0.04 1.67 1.47 2nloA1 ARG 37 HG3 -0.14 -0.03 0.07 -0.04 1.67 1.53 2nloA1 ARG 37 HD2 -1.83 -0.11 0.03 -0.04 3.22 1.28 2nloA1 ARG 37 HD3 -0.73 0.25 0.13 -0.04 3.22 2.82 2nloA1 THR 38 H 0.03 0.01 -0.16 -0.55 8.28 7.60 2nloA1 THR 38 HA 0.04 0.10 0.34 -0.75 4.39 4.11 2nloA1 THR 38 HB 0.01 0.01 0.01 -0.04 4.32 4.30 2nloA1 THR 38 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 2nloA1 PRO 39 HA -0.86 0.04 0.33 -0.51 4.44 3.45 2nloA1 PRO 39 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 2nloA1 PRO 39 HB3 0.13 0.29 -0.00 -0.04 2.02 2.40 2nloA1 PRO 39 HG2 0.07 0.09 -0.05 -0.04 2.03 2.11 2nloA1 PRO 39 HG3 0.13 -0.02 -0.18 -0.04 2.03 1.92 2nloA1 PRO 39 HD2 -0.03 0.31 -0.34 -0.04 3.68 3.57 2nloA1 PRO 39 HD3 -0.04 -0.05 -0.06 -0.04 3.65 3.46 2nloA1 ALA 40 H -0.05 0.19 -0.34 -0.55 8.40 7.66 2nloA1 ALA 40 HA -0.00 0.05 0.36 -0.75 4.34 3.99 2nloA1 ALA 40 HB3 -0.03 0.05 0.01 -0.04 1.41 1.39 2nloA1 MET 41 H -0.03 0.40 -0.23 -0.55 8.47 8.06 2nloA1 MET 41 HA -0.07 0.03 0.38 -0.75 4.52 4.11 2nloA1 MET 41 HB2 -0.04 0.06 0.14 -0.04 2.15 2.27 2nloA1 MET 41 HB3 -0.17 -0.06 -0.04 -0.04 2.03 1.71 2nloA1 MET 41 HG2 -0.01 0.05 0.08 -0.04 2.63 2.71 2nloA1 MET 41 HG3 0.05 0.13 0.00 -0.04 2.56 2.70 2nloA1 MET 41 HE3 0.11 0.03 -0.14 -0.04 2.10 2.05 2nloA1 HIS 42 H 0.07 0.47 -0.19 -0.55 8.41 8.21 2nloA1 HIS 42 HA 0.09 0.03 0.37 -0.75 4.63 4.36 2nloA1 HIS 42 HB2 0.03 0.07 0.04 -0.04 3.26 3.36 2nloA1 HIS 42 HB3 0.39 0.02 -0.14 -0.04 3.20 3.44 2nloA1 HIS 42 HD2 0.77 0.05 -0.09 -0.04 6.97 7.66 2nloA1 HIS 42 HE1 0.18 -0.11 -0.03 -0.04 7.75 7.74 2nloA1 GLU 43 H 0.11 0.59 -0.08 -0.55 8.60 8.68 2nloA1 GLU 43 HA 0.14 0.06 0.35 -0.75 4.29 4.08 2nloA1 GLU 43 HB2 0.05 0.01 0.14 -0.04 2.09 2.26 2nloA1 GLU 43 HB3 0.06 0.01 0.05 -0.04 1.99 2.07 2nloA1 GLU 43 HG2 0.13 0.05 -0.16 -0.04 2.34 2.32 2nloA1 GLU 43 HG3 0.15 0.11 0.04 -0.04 2.34 2.60 2nloA1 ALA 44 H 0.00 0.58 -0.15 -0.55 8.40 8.28 2nloA1 ALA 44 HA -0.00 0.03 0.38 -0.75 4.34 3.99 2nloA1 ALA 44 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2nloA1 GLU 45 H -0.12 0.43 -0.22 -0.55 8.60 8.14 2nloA1 GLU 45 HA -0.16 0.00 0.37 -0.75 4.29 3.74 2nloA1 GLU 45 HB2 -0.40 -0.01 0.06 -0.04 2.09 1.70 2nloA1 GLU 45 HB3 -0.74 0.08 0.07 -0.04 1.99 1.36 2nloA1 GLU 45 HG2 -1.02 -0.05 -0.07 -0.04 2.34 1.15 2nloA1 GLU 45 HG3 -0.83 0.09 -0.23 -0.04 2.34 1.33 2nloA1 GLY 46 H 0.10 0.62 -0.11 -0.55 8.43 8.49 2nloA1 GLY 46 HA2 0.38 0.01 0.41 -0.51 4.01 4.30 2nloA1 GLY 46 HA3 0.25 0.10 0.29 -0.51 4.01 4.14 2nloA1 LEU 47 H 0.06 0.43 -0.19 -0.55 8.37 8.12 2nloA1 LEU 47 HA 0.04 0.01 0.18 -0.75 4.35 3.83 2nloA1 LEU 47 HB2 0.03 0.09 0.15 -0.04 1.64 1.88 2nloA1 LEU 47 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 2nloA1 LEU 47 HG 0.01 -0.01 -0.10 -0.04 1.64 1.50 2nloA1 LEU 47 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2nloA1 LEU 47 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2nloA1 ALA 48 H -0.01 0.58 -0.13 -0.55 8.40 8.30 2nloA1 ALA 48 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 2nloA1 ALA 48 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 2nloA1 GLN 49 H 0.05 0.42 -0.56 -0.55 8.47 7.83 2nloA1 GLN 49 HA 0.03 0.08 0.76 -0.75 4.36 4.48 2nloA1 GLN 49 HB2 0.15 0.11 0.09 -0.04 2.15 2.46 2nloA1 GLN 49 HB3 0.10 -0.06 0.14 -0.04 2.02 2.16 2nloA1 GLN 49 HG2 0.02 -0.07 -0.20 -0.04 2.40 2.11 2nloA1 GLN 49 HG3 0.05 0.17 -0.04 -0.04 2.39 2.53 2nloA1 GLN 49 HE21 0.10 0.33 -0.28 -0.04 6.97 7.08 2nloA1 GLN 49 HE22 -0.01 -0.18 -0.10 -0.04 7.69 7.36 2nloA1 GLY 50 H 0.03 0.46 -0.38 -0.55 8.43 8.00 2nloA1 GLY 50 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 2nloA1 GLY 50 HA3 0.03 0.04 0.37 -0.51 4.01 3.93 2nloA1 ARG 51 H 0.06 0.57 -0.13 -0.55 8.46 8.41 2nloA1 ARG 51 HA 0.03 0.13 0.85 -0.75 4.34 4.60 2nloA1 ARG 51 HB2 0.09 -0.09 -0.02 -0.04 1.90 1.84 2nloA1 ARG 51 HB3 0.04 0.13 -0.06 -0.04 1.80 1.87 2nloA1 ARG 51 HG2 0.03 0.11 -0.18 -0.04 1.67 1.59 2nloA1 ARG 51 HG3 0.05 0.05 -0.45 -0.04 1.67 1.28 2nloA1 ARG 51 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 2nloA1 ARG 51 HD3 0.05 -0.13 -0.06 -0.04 3.22 3.04 2nloA1 ALA 52 H 0.02 0.16 0.02 -0.55 8.40 8.05 2nloA1 ALA 52 HA 0.03 0.00 0.40 -0.75 4.34 4.02 2nloA1 ALA 52 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 2nloA1 THR 53 H 0.04 0.17 0.23 -0.55 8.28 8.18 2nloA1 THR 53 HA 0.02 0.35 1.07 -0.75 4.39 5.07 2nloA1 THR 53 HB 0.12 -0.00 0.19 -0.04 4.32 4.59 2nloA1 THR 53 HG23 0.19 -0.02 -0.33 -0.04 1.22 1.02 2nloA1 VAL 54 H -0.03 0.67 0.36 -0.55 8.24 8.69 2nloA1 VAL 54 HA 0.04 0.11 0.90 -0.75 4.13 4.43 2nloA1 VAL 54 HB -0.10 0.06 0.15 -0.04 2.12 2.19 2nloA1 VAL 54 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2nloA1 VAL 54 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 2nloA1 TYR 55 H 0.15 0.23 0.04 -0.55 8.29 8.15 2nloA1 TYR 55 HA -0.02 0.32 0.76 -0.75 4.56 4.87 2nloA1 TYR 55 HB2 0.06 0.04 -0.21 -0.04 3.06 2.92 2nloA1 TYR 55 HB3 0.07 -0.01 0.12 -0.04 2.98 3.12 2nloA1 TYR 55 HD2 -0.03 0.02 -0.44 -0.04 7.15 6.66 2nloA1 TYR 55 HE2 -0.20 -0.02 -0.29 -0.04 6.85 6.30 2nloA1 ARG 56 H -0.03 0.67 0.26 -0.55 8.46 8.82 2nloA1 ARG 56 HA 0.13 0.10 0.84 -0.75 4.34 4.66 2nloA1 ARG 56 HB2 0.15 0.06 0.11 -0.04 1.90 2.19 2nloA1 ARG 56 HB3 0.10 0.14 -0.09 -0.04 1.80 1.91 2nloA1 ARG 56 HG2 0.05 -0.04 -0.13 -0.04 1.67 1.50 2nloA1 ARG 56 HG3 0.09 0.04 -0.03 -0.04 1.67 1.73 2nloA1 ARG 56 HD2 0.06 0.01 0.04 -0.04 3.22 3.29 2nloA1 ARG 56 HD3 0.07 -0.03 0.06 -0.04 3.22 3.28 2nloA1 ARG 57 H 0.13 0.17 0.18 -0.55 8.46 8.38 2nloA1 ARG 57 HA 0.15 0.06 0.70 -0.75 4.34 4.49 2nloA1 ARG 57 HB2 0.08 0.01 0.13 -0.04 1.90 2.08 2nloA1 ARG 57 HB3 0.09 -0.12 -0.00 -0.04 1.80 1.72 2nloA1 ARG 57 HG2 0.12 -0.01 0.01 -0.04 1.67 1.75 2nloA1 ARG 57 HG3 0.13 0.04 0.05 -0.04 1.67 1.85 2nloA1 ARG 57 HD2 0.07 -0.00 0.01 -0.04 3.22 3.26 2nloA1 ARG 57 HD3 0.07 -0.20 -0.20 -0.04 3.22 2.84 2nloA1 ILE 58 H 0.07 0.70 0.20 -0.55 8.25 8.67 2nloA1 ILE 58 HA 0.01 0.11 0.69 -0.75 4.18 4.23 2nloA1 ILE 58 HB -0.04 -0.01 0.05 -0.04 1.89 1.84 2nloA1 ILE 58 HG12 -0.05 0.07 -0.15 -0.04 1.49 1.32 2nloA1 ILE 58 HG13 -0.00 -0.01 -0.63 -0.04 1.21 0.53 2nloA1 ILE 58 HG23 -0.08 0.00 -0.06 -0.04 0.93 0.75 2nloA1 ILE 58 HD13 -0.22 0.00 -0.18 -0.04 0.88 0.44 2nloA1 ASP 59 H 0.04 0.18 -0.06 -0.55 8.40 8.01 2nloA1 ASP 59 HA 0.08 0.39 0.62 -0.75 4.63 4.96 2nloA1 ASP 59 HB2 0.06 0.06 -0.01 -0.04 2.71 2.78 2nloA1 ASP 59 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 2nloA1 THR 60 H 0.11 0.63 0.39 -0.55 8.28 8.87 2nloA1 THR 60 HA 0.04 0.14 0.11 -0.75 4.39 3.93 2nloA1 THR 60 HB 0.09 -0.05 0.21 -0.04 4.32 4.53 2nloA1 THR 60 HG23 0.05 0.09 -0.03 -0.04 1.22 1.29 2nloA1 LEU 61 H 0.05 -0.11 -0.27 -0.55 8.37 7.50 2nloA1 LEU 61 HA 0.03 0.29 0.85 -0.75 4.35 4.77 2nloA1 LEU 61 HB2 0.04 -0.20 0.08 -0.04 1.64 1.51 2nloA1 LEU 61 HB3 0.03 0.10 0.19 -0.04 1.64 1.92 2nloA1 LEU 61 HG 0.04 -0.14 -0.01 -0.04 1.64 1.49 2nloA1 LEU 61 HD13 0.04 0.00 -0.00 -0.04 0.93 0.92 2nloA1 LEU 61 HD23 0.03 0.08 -0.01 -0.04 0.89 0.95 2nloA1 GLY 62 H 0.04 0.41 -0.16 -0.55 8.43 8.17 2nloA1 GLY 62 HA2 0.03 0.20 0.54 -0.51 4.01 4.26 2nloA1 GLY 62 HA3 0.03 -0.08 0.37 -0.51 4.01 3.82 2nloA1 SER 63 H 0.02 0.12 0.17 -0.55 8.46 8.23 2nloA1 SER 63 HA 0.02 0.19 0.22 -0.75 4.49 4.17 2nloA1 SER 63 HB2 0.02 -0.02 0.08 -0.04 3.95 4.00 2nloA1 SER 63 HB3 0.01 0.08 0.12 -0.04 3.93 4.11 2nloA1 ARG 64 H 0.02 -0.15 -0.22 -0.55 8.46 7.56 2nloA1 ARG 64 HA 0.01 0.31 0.99 -0.75 4.34 4.90 2nloA1 ARG 64 HB2 0.02 -0.10 0.08 -0.04 1.90 1.85 2nloA1 ARG 64 HB3 0.01 0.08 -0.01 -0.04 1.80 1.84 2nloA1 ARG 64 HG2 0.02 -0.16 -0.20 -0.04 1.67 1.28 2nloA1 ARG 64 HG3 0.02 0.04 -0.02 -0.04 1.67 1.67 2nloA1 ARG 64 HD2 0.01 0.11 -0.01 -0.04 3.22 3.29 2nloA1 ARG 64 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 2nloA1 ALA 65 H 0.01 -0.03 -0.01 -0.55 8.40 7.82 2nloA1 ALA 65 HA -0.01 0.28 0.51 -0.75 4.34 4.36 2nloA1 ALA 65 HB3 -0.01 0.00 -0.18 -0.04 1.41 1.18 2nloA1 SER 66 H 0.01 0.15 -0.28 -0.55 8.46 7.79 2nloA1 SER 66 HA 0.03 0.08 0.40 -0.75 4.49 4.25 2nloA1 SER 66 HB2 0.02 0.00 -0.03 -0.04 3.95 3.90 2nloA1 SER 66 HB3 0.02 -0.03 -0.20 -0.04 3.93 3.69 2nloA1 GLY 67 H 0.03 0.18 0.28 -0.55 8.43 8.37 2nloA1 GLY 67 HA2 0.02 -0.03 0.35 -0.51 4.01 3.83 2nloA1 GLY 67 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 2nloA1 GLN 68 H 0.00 0.38 -0.25 -0.55 8.47 8.05 2nloA1 GLN 68 HA -0.02 0.09 0.72 -0.75 4.36 4.41 2nloA1 GLN 68 HB2 -0.04 0.02 0.01 -0.04 2.15 2.10 2nloA1 GLN 68 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.88 2nloA1 GLN 68 HG2 -0.01 0.13 -0.27 -0.04 2.40 2.21 2nloA1 GLN 68 HG3 -0.02 -0.02 -0.07 -0.04 2.39 2.23 2nloA1 GLN 68 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.81 2nloA1 GLN 68 HE22 -0.00 0.12 -0.14 -0.04 7.69 7.63 2nloA1 ASP 69 H -0.03 0.13 0.15 -0.55 8.40 8.10 2nloA1 ASP 69 HA -0.03 0.14 0.52 -0.75 4.63 4.50 2nloA1 ASP 69 HB2 -0.04 -0.10 0.09 -0.04 2.71 2.61 2nloA1 ASP 69 HB3 -0.04 -0.07 0.09 -0.04 2.70 2.64 2nloA1 LEU 70 H -0.12 0.19 0.15 -0.55 8.37 8.04 2nloA1 LEU 70 HA -0.38 0.10 0.35 -0.75 4.35 3.67 2nloA1 LEU 70 HB2 -0.47 0.02 0.09 -0.04 1.64 1.24 2nloA1 LEU 70 HB3 -0.14 0.00 0.09 -0.04 1.64 1.56 2nloA1 LEU 70 HG -0.17 0.04 -0.29 -0.04 1.64 1.18 2nloA1 LEU 70 HD13 -0.46 -0.01 -0.03 -0.04 0.93 0.39 2nloA1 LEU 70 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.69 2nloA1 LYS 71 H -0.09 0.09 -0.15 -0.55 8.42 7.72 2nloA1 LYS 71 HA -0.10 0.12 0.34 -0.75 4.32 3.93 2nloA1 LYS 71 HB2 -0.05 0.04 0.07 -0.04 1.87 1.88 2nloA1 LYS 71 HB3 -0.05 -0.04 0.02 -0.04 1.79 1.68 2nloA1 LYS 71 HG2 -0.05 0.00 -0.18 -0.04 1.46 1.19 2nloA1 LYS 71 HG3 -0.06 0.06 0.04 -0.04 1.46 1.45 2nloA1 LYS 71 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2nloA1 LYS 71 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2nloA1 LYS 71 HE2 -0.02 0.07 -0.01 -0.04 2.99 2.99 2nloA1 LYS 71 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2nloA1 THR 72 H -0.08 0.03 -0.30 -0.55 8.28 7.39 2nloA1 THR 72 HA -0.06 0.08 0.43 -0.75 4.39 4.09 2nloA1 THR 72 HB -0.07 0.15 0.06 -0.04 4.32 4.43 2nloA1 THR 72 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.07 2nloA1 LEU 73 H -0.14 0.37 -0.27 -0.55 8.37 7.78 2nloA1 LEU 73 HA -0.16 0.06 0.37 -0.75 4.35 3.86 2nloA1 LEU 73 HB2 -0.21 0.07 0.06 -0.04 1.64 1.52 2nloA1 LEU 73 HB3 -0.19 -0.04 -0.06 -0.04 1.64 1.31 2nloA1 LEU 73 HG -0.13 0.13 -0.12 -0.04 1.64 1.48 2nloA1 LEU 73 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.61 2nloA1 LEU 73 HD23 -0.09 0.00 -0.10 -0.04 0.89 0.66 2nloA1 LEU 74 H -0.19 0.58 -0.05 -0.55 8.37 8.17 2nloA1 LEU 74 HA -0.22 0.02 0.47 -0.75 4.35 3.86 2nloA1 LEU 74 HB2 -0.15 -0.05 0.03 -0.04 1.64 1.43 2nloA1 LEU 74 HB3 -0.15 0.05 0.13 -0.04 1.64 1.63 2nloA1 LEU 74 HG -0.15 0.06 -0.29 -0.04 1.64 1.22 2nloA1 LEU 74 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.65 2nloA1 LEU 74 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.65 2nloA1 ASP 75 H -0.21 0.66 -0.08 -0.55 8.40 8.22 2nloA1 ASP 75 HA -0.46 0.06 0.36 -0.75 4.63 3.83 2nloA1 ASP 75 HB2 -0.19 0.07 0.15 -0.04 2.71 2.70 2nloA1 ASP 75 HB3 -0.50 -0.03 -0.00 -0.04 2.70 2.13 2nloA1 ALA 76 H -0.27 0.47 -0.28 -0.55 8.40 7.78 2nloA1 ALA 76 HA -0.14 -0.00 0.36 -0.75 4.34 3.80 2nloA1 ALA 76 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 2nloA1 ALA 77 H -0.36 0.47 -0.27 -0.55 8.40 7.69 2nloA1 ALA 77 HA -0.62 -0.03 0.34 -0.75 4.34 3.28 2nloA1 ALA 77 HB3 -0.49 0.03 0.01 -0.04 1.41 0.91 2nloA1 LEU 78 H -0.32 0.41 -0.24 -0.55 8.37 7.67 2nloA1 LEU 78 HA -0.08 0.07 0.42 -0.75 4.35 4.01 2nloA1 LEU 78 HB2 -0.45 0.08 0.18 -0.04 1.64 1.41 2nloA1 LEU 78 HB3 -0.13 0.01 0.08 -0.04 1.64 1.56 2nloA1 LEU 78 HG -0.27 0.20 -0.01 -0.04 1.64 1.53 2nloA1 LEU 78 HD13 -0.19 0.02 0.02 -0.04 0.93 0.73 2nloA1 LEU 78 HD23 -0.11 -0.03 -0.16 -0.04 0.89 0.54 2nloA1 TYR 79 H -0.40 0.53 -0.04 -0.55 8.29 7.83 2nloA1 TYR 79 HA -0.02 0.04 0.29 -0.75 4.56 4.12 2nloA1 TYR 79 HB2 -0.02 0.04 0.07 -0.04 3.06 3.11 2nloA1 TYR 79 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.90 2nloA1 TYR 79 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.99 2nloA1 TYR 79 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.68 2nloA1 LEU 80 H 0.08 0.44 -0.27 -0.55 8.37 8.08 2nloA1 LEU 80 HA 0.10 0.11 0.60 -0.75 4.35 4.41 2nloA1 LEU 80 HB2 0.18 0.07 0.04 -0.04 1.64 1.89 2nloA1 LEU 80 HB3 0.16 -0.07 0.12 -0.04 1.64 1.81 2nloA1 LEU 80 HG 0.08 0.00 -0.02 -0.04 1.64 1.66 2nloA1 LEU 80 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.91 2nloA1 LEU 80 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 2nloA1 GLY 81 H 0.10 0.36 -0.39 -0.55 8.43 7.96 2nloA1 GLY 81 HA2 0.04 0.09 0.22 -0.51 4.01 3.86 2nloA1 GLY 81 HA3 0.02 0.00 0.29 -0.51 4.01 3.82 2nloA1 PHE 82 H 0.33 0.42 0.02 -0.55 8.34 8.56 2nloA1 PHE 82 HA -0.11 0.01 0.53 -0.75 4.62 4.30 2nloA1 PHE 82 HB2 -0.12 0.09 0.01 -0.04 3.15 3.09 2nloA1 PHE 82 HB3 -0.18 -0.07 -0.01 -0.04 3.06 2.76 2nloA1 PHE 82 HD2 -0.16 0.07 -0.16 -0.04 7.28 6.99 2nloA1 PHE 82 HE2 -0.13 -0.00 -0.27 -0.04 7.38 6.94 2nloA1 PHE 82 HZ -0.08 -0.07 -0.11 -0.04 7.32 7.02 2nloA1 ASN 83 H -0.14 0.60 0.48 -0.55 8.53 8.92 2nloA1 ASN 83 HA -0.02 0.27 0.89 -0.75 4.76 5.14 2nloA1 ASN 83 HB2 -0.14 -0.09 0.15 -0.04 2.88 2.76 2nloA1 ASN 83 HB3 -0.05 0.10 0.23 -0.04 2.79 3.03 2nloA1 ASN 83 HD21 -0.04 0.01 0.03 -0.04 7.03 7.00 2nloA1 ASN 83 HD22 -0.02 0.03 0.07 -0.04 7.74 7.77 2nloA1 GLY 84 H -0.14 0.26 0.22 -0.55 8.43 8.23 2nloA1 GLY 84 HA2 -0.07 0.11 0.57 -0.51 4.01 4.12 2nloA1 GLY 84 HA3 -0.66 0.03 0.47 -0.51 4.01 3.34 2nloA1 LEU 85 H 0.03 0.68 0.39 -0.55 8.37 8.92 2nloA1 LEU 85 HA -0.21 0.12 0.89 -0.75 4.35 4.39 2nloA1 LEU 85 HB2 -0.01 -0.09 -0.04 -0.04 1.64 1.46 2nloA1 LEU 85 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.58 2nloA1 LEU 85 HG -0.13 0.01 -0.49 -0.04 1.64 0.98 2nloA1 LEU 85 HD13 -0.17 -0.00 -0.14 -0.04 0.93 0.58 2nloA1 LEU 85 HD23 -0.30 -0.02 -0.05 -0.04 0.89 0.49 2nloA1 ASN 86 H 0.05 0.63 0.42 -0.55 8.53 9.08 2nloA1 ASN 86 HA 0.23 0.27 0.96 -0.75 4.76 5.48 2nloA1 ASN 86 HB2 0.31 -0.08 0.10 -0.04 2.88 3.17 2nloA1 ASN 86 HB3 0.22 -0.01 0.11 -0.04 2.79 3.07 2nloA1 ASN 86 HD21 0.19 -0.08 0.01 -0.04 7.03 7.11 2nloA1 ASN 86 HD22 0.21 0.49 0.35 -0.04 7.74 8.75 2nloA1 ILE 87 H 0.14 0.53 0.17 -0.55 8.25 8.55 2nloA1 ILE 87 HA 0.11 0.19 0.95 -0.75 4.18 4.68 2nloA1 ILE 87 HB 0.10 0.11 0.02 -0.04 1.89 2.08 2nloA1 ILE 87 HG12 0.09 -0.08 -0.59 -0.04 1.49 0.86 2nloA1 ILE 87 HG13 0.06 0.04 -0.27 -0.04 1.21 0.99 2nloA1 ILE 87 HG23 0.13 0.01 -0.21 -0.04 0.93 0.82 2nloA1 ILE 87 HD13 0.00 0.05 -0.21 -0.04 0.88 0.68 2nloA1 THR 88 H 0.17 0.72 0.30 -0.55 8.28 8.92 2nloA1 THR 88 HA 0.12 0.15 0.75 -0.75 4.39 4.65 2nloA1 THR 88 HB 0.14 0.05 -0.15 -0.04 4.32 4.32 2nloA1 THR 88 HG23 0.13 0.06 -0.12 -0.04 1.22 1.25 2nloA1 HIS 89 H 0.17 0.15 0.18 -0.55 8.41 8.36 2nloA1 HIS 89 HA -0.06 -0.08 0.49 -0.75 4.63 4.22 2nloA1 HIS 89 HB2 -0.01 -0.01 0.18 -0.04 3.26 3.38 2nloA1 HIS 89 HB3 -0.02 0.05 0.17 -0.04 3.20 3.37 2nloA1 HIS 89 HD2 -0.04 -0.01 0.09 -0.04 6.97 6.96 2nloA1 HIS 89 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.68 2nloA1 PRO 90 HA -0.65 -0.02 0.40 -0.51 4.44 3.65 2nloA1 PRO 90 HB2 -0.49 0.06 0.24 -0.04 2.28 2.06 2nloA1 PRO 90 HB3 -1.08 0.03 0.14 -0.04 2.02 1.07 2nloA1 PRO 90 HG2 -1.04 0.06 0.00 -0.04 2.03 1.01 2nloA1 PRO 90 HG3 -0.53 0.06 0.07 -0.04 2.03 1.60 2nloA1 PRO 90 HD2 -1.37 0.10 0.20 -0.04 3.68 2.57 2nloA1 PRO 90 HD3 -0.50 0.08 0.24 -0.04 3.65 3.42 2nloA1 TYR 91 H -0.12 0.67 0.25 -0.55 8.29 8.53 2nloA1 TYR 91 HA -0.04 0.18 0.80 -0.75 4.56 4.75 2nloA1 TYR 91 HB2 -0.01 0.17 0.02 -0.04 3.06 3.20 2nloA1 TYR 91 HB3 -0.02 -0.02 0.07 -0.04 2.98 2.97 2nloA1 TYR 91 HD2 -0.03 0.08 -0.20 -0.04 7.15 6.96 2nloA1 TYR 91 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.69 2nloA1 LYS 92 H 0.05 0.03 -0.15 -0.55 8.42 7.81 2nloA1 LYS 92 HA 0.09 0.28 0.33 -0.75 4.32 4.27 2nloA1 LYS 92 HB2 0.07 -0.06 -0.02 -0.04 1.87 1.82 2nloA1 LYS 92 HB3 0.07 -0.05 -0.06 -0.04 1.79 1.71 2nloA1 LYS 92 HG2 0.10 0.33 -0.10 -0.04 1.46 1.75 2nloA1 LYS 92 HG3 0.10 -0.20 -0.31 -0.04 1.46 1.00 2nloA1 LYS 92 HD2 0.08 -0.03 -0.12 -0.04 1.69 1.58 2nloA1 LYS 92 HD3 0.10 0.09 0.03 -0.04 1.68 1.87 2nloA1 LYS 92 HE2 0.11 -0.21 -0.03 -0.04 2.99 2.82 2nloA1 LYS 92 HE3 0.09 0.04 -0.08 -0.04 2.99 3.00 2nloA1 GLN 93 H 0.04 -0.01 -0.17 -0.55 8.47 7.78 2nloA1 GLN 93 HA 0.03 0.36 0.91 -0.75 4.36 4.91 2nloA1 GLN 93 HB2 0.02 -0.09 0.08 -0.04 2.15 2.12 2nloA1 GLN 93 HB3 0.02 0.12 0.09 -0.04 2.02 2.21 2nloA1 GLN 93 HG2 0.03 0.35 0.01 -0.04 2.40 2.75 2nloA1 GLN 93 HG3 0.03 -0.25 -0.03 -0.04 2.39 2.10 2nloA1 GLN 93 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2nloA1 GLN 93 HE22 0.02 -0.04 -0.07 -0.04 7.69 7.57 2nloA1 ALA 94 H 0.05 -0.01 -0.07 -0.55 8.40 7.83 2nloA1 ALA 94 HA 0.03 0.10 0.36 -0.75 4.34 4.08 2nloA1 ALA 94 HB3 0.10 -0.00 0.09 -0.04 1.41 1.56 2nloA1 VAL 95 H 0.06 0.32 -0.45 -0.55 8.24 7.62 2nloA1 VAL 95 HA -0.00 0.02 0.31 -0.75 4.13 3.70 2nloA1 VAL 95 HB 0.04 0.05 0.02 -0.04 2.12 2.19 2nloA1 VAL 95 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 2nloA1 VAL 95 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 2nloA1 LEU 96 H 0.02 0.34 -0.39 -0.55 8.37 7.80 2nloA1 LEU 96 HA 0.01 -0.06 0.12 -0.75 4.35 3.67 2nloA1 LEU 96 HB2 0.01 0.19 0.06 -0.04 1.64 1.87 2nloA1 LEU 96 HB3 0.01 0.01 -0.16 -0.04 1.64 1.46 2nloA1 LEU 96 HG 0.01 -0.11 -0.16 -0.04 1.64 1.35 2nloA1 LEU 96 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 2nloA1 LEU 96 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 2nloA1 PRO 97 HA 0.00 0.12 0.44 -0.51 4.44 4.49 2nloA1 PRO 97 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 2nloA1 PRO 97 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2nloA1 PRO 97 HG2 0.00 0.08 -0.01 -0.04 2.03 2.06 2nloA1 PRO 97 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 2nloA1 PRO 97 HD2 0.01 0.17 -0.30 -0.04 3.68 3.51 2nloA1 PRO 97 HD3 0.01 0.10 0.04 -0.04 3.65 3.75 2nloA1 LEU 98 H -0.01 0.34 -0.52 -0.55 8.37 7.64 2nloA1 LEU 98 HA -0.01 0.08 0.53 -0.75 4.35 4.20 2nloA1 LEU 98 HB2 -0.03 0.14 -0.01 -0.04 1.64 1.70 2nloA1 LEU 98 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.52 2nloA1 LEU 98 HG -0.02 0.12 -0.03 -0.04 1.64 1.67 2nloA1 LEU 98 HD13 -0.06 -0.06 -0.11 -0.04 0.93 0.67 2nloA1 LEU 98 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2nloA1 LEU 99 H -0.00 0.42 -0.26 -0.55 8.37 7.98 2nloA1 LEU 99 HA -0.00 0.04 0.52 -0.75 4.35 4.15 2nloA1 LEU 99 HB2 -0.00 0.11 -0.07 -0.04 1.64 1.63 2nloA1 LEU 99 HB3 0.00 -0.05 -0.10 -0.04 1.64 1.46 2nloA1 LEU 99 HG -0.00 0.24 -0.13 -0.04 1.64 1.71 2nloA1 LEU 99 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 2nloA1 LEU 99 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.60 2nloA1 ASP 100 H 0.03 0.06 0.24 -0.55 8.40 8.18 2nloA1 ASP 100 HA 0.03 0.13 0.54 -0.75 4.63 4.58 2nloA1 ASP 100 HB2 0.08 0.07 0.29 -0.04 2.71 3.11 2nloA1 ASP 100 HB3 0.05 -0.01 0.08 -0.04 2.70 2.79 2nloA1 GLU 101 H 0.01 0.47 0.28 -0.55 8.60 8.81 2nloA1 GLU 101 HA -0.01 0.20 0.80 -0.75 4.29 4.53 2nloA1 GLU 101 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.07 2nloA1 GLU 101 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2nloA1 GLU 101 HG2 0.01 -0.07 -0.37 -0.04 2.34 1.87 2nloA1 GLU 101 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.19 2nloA1 VAL 102 H -0.03 0.31 0.13 -0.55 8.24 8.11 2nloA1 VAL 102 HA -0.10 0.03 0.94 -0.75 4.13 4.25 2nloA1 VAL 102 HB -0.02 0.04 -0.00 -0.04 2.12 2.10 2nloA1 VAL 102 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 2nloA1 VAL 102 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 2nloA1 SER 103 H -0.18 0.67 0.28 -0.55 8.46 8.68 2nloA1 SER 103 HA -0.04 0.12 0.45 -0.75 4.49 4.26 2nloA1 SER 103 HB2 0.03 0.01 0.20 -0.04 3.95 4.15 2nloA1 SER 103 HB3 -0.17 0.20 0.26 -0.04 3.93 4.18 2nloA1 GLU 104 H 0.02 0.18 0.22 -0.55 8.60 8.47 2nloA1 GLU 104 HA 0.02 0.18 0.42 -0.75 4.29 4.16 2nloA1 GLU 104 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 2nloA1 GLU 104 HB3 0.04 -0.02 0.15 -0.04 1.99 2.12 2nloA1 GLU 104 HG2 0.03 0.05 0.03 -0.04 2.34 2.42 2nloA1 GLU 104 HG3 0.05 0.02 -0.05 -0.04 2.34 2.31 2nloA1 GLN 105 H 0.06 0.05 -0.09 -0.55 8.47 7.95 2nloA1 GLN 105 HA 0.22 0.20 0.38 -0.75 4.36 4.40 2nloA1 GLN 105 HB2 0.06 0.08 0.10 -0.04 2.15 2.34 2nloA1 GLN 105 HB3 0.08 -0.13 0.08 -0.04 2.02 2.02 2nloA1 GLN 105 HG2 0.08 -0.09 -0.12 -0.04 2.40 2.24 2nloA1 GLN 105 HG3 0.15 0.08 0.02 -0.04 2.39 2.60 2nloA1 GLN 105 HE21 -0.14 0.08 -0.04 -0.04 6.97 6.83 2nloA1 GLN 105 HE22 -0.10 0.05 -0.02 -0.04 7.69 7.58 2nloA1 ALA 106 H 0.07 0.03 -0.25 -0.55 8.40 7.71 2nloA1 ALA 106 HA 0.11 0.09 0.48 -0.75 4.34 4.26 2nloA1 ALA 106 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.27 2nloA1 THR 107 H 0.04 0.54 -0.33 -0.55 8.28 7.98 2nloA1 THR 107 HA 0.01 0.00 0.36 -0.75 4.39 4.01 2nloA1 THR 107 HB 0.02 0.11 0.15 -0.04 4.32 4.56 2nloA1 THR 107 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2nloA1 GLN 108 H 0.05 0.48 -0.15 -0.55 8.47 8.31 2nloA1 GLN 108 HA -0.02 0.08 0.36 -0.75 4.36 4.03 2nloA1 GLN 108 HB2 0.06 -0.01 0.15 -0.04 2.15 2.30 2nloA1 GLN 108 HB3 -0.08 -0.01 0.05 -0.04 2.02 1.94 2nloA1 GLN 108 HG2 0.04 0.11 0.09 -0.04 2.40 2.59 2nloA1 GLN 108 HG3 0.04 0.06 0.05 -0.04 2.39 2.51 2nloA1 GLN 108 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2nloA1 GLN 108 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.60 2nloA1 LEU 109 H 0.03 0.41 -0.13 -0.55 8.37 8.13 2nloA1 LEU 109 HA -0.20 0.07 0.48 -0.75 4.35 3.95 2nloA1 LEU 109 HB2 0.11 0.03 0.08 -0.04 1.64 1.82 2nloA1 LEU 109 HB3 0.09 -0.00 0.10 -0.04 1.64 1.79 2nloA1 LEU 109 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 2nloA1 LEU 109 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 2nloA1 LEU 109 HD23 0.18 -0.04 -0.13 -0.04 0.89 0.86 2nloA1 GLY 110 H 0.01 0.38 -0.46 -0.55 8.43 7.81 2nloA1 GLY 110 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 2nloA1 GLY 110 HA3 -0.00 0.05 0.55 -0.51 4.01 4.09 2nloA1 ALA 111 H 0.04 0.30 -0.06 -0.55 8.40 8.14 2nloA1 ALA 111 HA 0.04 0.29 0.66 -0.75 4.34 4.58 2nloA1 ALA 111 HB3 0.05 -0.03 -0.24 -0.04 1.41 1.15 2nloA1 VAL 112 H 0.06 0.73 0.25 -0.55 8.24 8.73 2nloA1 VAL 112 HA 0.08 0.11 0.88 -0.75 4.13 4.44 2nloA1 VAL 112 HB 0.05 0.08 0.06 -0.04 2.12 2.27 2nloA1 VAL 112 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 2nloA1 VAL 112 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 2nloA1 ASN 113 H 0.10 0.26 0.42 -0.55 8.53 8.77 2nloA1 ASN 113 HA 0.11 0.35 1.09 -0.75 4.76 5.55 2nloA1 ASN 113 HB2 0.12 0.13 0.26 -0.04 2.88 3.35 2nloA1 ASN 113 HB3 0.10 -0.07 0.07 -0.04 2.79 2.85 2nloA1 ASN 113 HD21 0.09 -0.01 -0.10 -0.04 7.03 6.97 2nloA1 ASN 113 HD22 0.11 0.09 -0.02 -0.04 7.74 7.89 2nloA1 THR 114 H 0.12 0.34 0.26 -0.55 8.28 8.46 2nloA1 THR 114 HA 0.22 0.31 1.06 -0.75 4.39 5.23 2nloA1 THR 114 HB 0.11 -0.16 0.02 -0.04 4.32 4.26 2nloA1 THR 114 HG23 -0.15 0.05 -0.13 -0.04 1.22 0.94 2nloA1 VAL 115 H 0.32 0.87 0.35 -0.55 8.24 9.23 2nloA1 VAL 115 HA 0.16 0.28 0.99 -0.75 4.13 4.81 2nloA1 VAL 115 HB 0.08 -0.05 0.06 -0.04 2.12 2.16 2nloA1 VAL 115 HG13 0.04 0.01 -0.31 -0.04 0.97 0.67 2nloA1 VAL 115 HG23 0.06 -0.03 -0.29 -0.04 0.95 0.64 2nloA1 VAL 116 H 0.22 0.61 0.31 -0.55 8.24 8.82 2nloA1 VAL 116 HA 0.27 0.21 0.95 -0.75 4.13 4.81 2nloA1 VAL 116 HB 0.20 -0.12 0.16 -0.04 2.12 2.32 2nloA1 VAL 116 HG13 0.13 0.06 -0.07 -0.04 0.97 1.04 2nloA1 VAL 116 HG23 0.17 -0.01 -0.17 -0.04 0.95 0.89 2nloA1 ILE 117 H 0.07 0.66 0.15 -0.55 8.25 8.57 2nloA1 ILE 117 HA 0.04 0.19 0.85 -0.75 4.18 4.51 2nloA1 ILE 117 HB 0.01 0.13 -0.15 -0.04 1.89 1.83 2nloA1 ILE 117 HG12 -0.02 -0.04 -0.33 -0.04 1.49 1.06 2nloA1 ILE 117 HG13 0.01 -0.13 -0.49 -0.04 1.21 0.56 2nloA1 ILE 117 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.75 2nloA1 ILE 117 HD13 -0.04 -0.03 -0.40 -0.04 0.88 0.38 2nloA1 ASP 118 H 0.06 0.45 0.24 -0.55 8.40 8.60 2nloA1 ASP 118 HA 0.05 0.25 0.58 -0.75 4.63 4.75 2nloA1 ASP 118 HB2 0.06 -0.12 0.18 -0.04 2.71 2.78 2nloA1 ASP 118 HB3 0.06 0.07 0.01 -0.04 2.70 2.80 2nloA1 ALA 119 H 0.04 0.13 0.17 -0.55 8.40 8.19 2nloA1 ALA 119 HA 0.03 0.20 0.32 -0.75 4.34 4.13 2nloA1 ALA 119 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2nloA1 THR 120 H 0.10 -0.03 -0.20 -0.55 8.28 7.60 2nloA1 THR 120 HA 0.06 0.20 0.50 -0.75 4.39 4.41 2nloA1 THR 120 HB 0.22 0.04 0.12 -0.04 4.32 4.66 2nloA1 THR 120 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.23 2nloA1 GLY 121 H 0.03 0.45 -0.45 -0.55 8.43 7.92 2nloA1 GLY 121 HA2 -0.04 0.14 0.24 -0.51 4.01 3.84 2nloA1 GLY 121 HA3 -0.10 0.10 0.45 -0.51 4.01 3.94 2nloA1 HIS 122 H 0.10 -0.07 -0.10 -0.55 8.41 7.79 2nloA1 HIS 122 HA 0.00 0.24 0.88 -0.75 4.63 5.00 2nloA1 HIS 122 HB2 0.01 -0.08 -0.00 -0.04 3.26 3.15 2nloA1 HIS 122 HB3 0.01 -0.02 0.08 -0.04 3.20 3.22 2nloA1 HIS 122 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2nloA1 HIS 122 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 2nloA1 THR 123 H 0.11 0.12 0.24 -0.55 8.28 8.21 2nloA1 THR 123 HA 0.05 0.48 0.93 -0.75 4.39 5.10 2nloA1 THR 123 HB 0.02 -0.00 -0.11 -0.04 4.32 4.18 2nloA1 THR 123 HG23 -0.03 0.04 -0.29 -0.04 1.22 0.91 2nloA1 THR 124 H 0.08 0.61 0.34 -0.55 8.28 8.76 2nloA1 THR 124 HA -0.02 0.29 1.00 -0.75 4.39 4.91 2nloA1 THR 124 HB 0.14 -0.02 0.13 -0.04 4.32 4.54 2nloA1 THR 124 HG23 -0.17 -0.01 -0.16 -0.04 1.22 0.83 2nloA1 GLY 125 H -0.09 0.69 0.40 -0.55 8.43 8.89 2nloA1 GLY 125 HA2 0.03 0.28 0.98 -0.51 4.01 4.80 2nloA1 GLY 125 HA3 -0.03 0.01 0.40 -0.51 4.01 3.88 2nloA1 HIS 126 H 0.12 0.69 0.51 -0.55 8.41 9.18 2nloA1 HIS 126 HA 0.04 0.06 0.88 -0.75 4.63 4.85 2nloA1 HIS 126 HB2 0.01 0.00 -0.02 -0.04 3.26 3.22 2nloA1 HIS 126 HB3 0.01 -0.07 0.03 -0.04 3.20 3.12 2nloA1 HIS 126 HD2 0.01 -0.07 0.01 -0.04 6.97 6.88 2nloA1 HIS 126 HE1 0.03 0.07 -0.12 -0.04 7.75 7.69 2nloA1 ASN 127 H 0.14 0.25 0.12 -0.55 8.53 8.50 2nloA1 ASN 127 HA 0.10 0.00 1.04 -0.75 4.76 5.15 2nloA1 ASN 127 HB2 0.10 0.29 0.06 -0.04 2.88 3.30 2nloA1 ASN 127 HB3 0.11 0.03 0.17 -0.04 2.79 3.05 2nloA1 ASN 127 HD21 0.09 -0.06 -0.14 -0.04 7.03 6.88 2nloA1 ASN 127 HD22 0.10 0.57 -0.18 -0.04 7.74 8.18 2nloA1 THR 128 H 0.08 0.23 0.05 -0.55 8.28 8.08 2nloA1 THR 128 HA 0.04 0.15 0.73 -0.75 4.39 4.56 2nloA1 THR 128 HB 0.02 0.05 0.18 -0.04 4.32 4.53 2nloA1 THR 128 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.97 2nloA1 ASP 129 H 0.08 0.05 -0.09 -0.55 8.40 7.90 2nloA1 ASP 129 HA 0.09 0.16 0.60 -0.75 4.63 4.73 2nloA1 ASP 129 HB2 0.09 -0.03 0.04 -0.04 2.71 2.77 2nloA1 ASP 129 HB3 0.08 0.04 -0.06 -0.04 2.70 2.73 2nloA1 VAL 130 H 0.08 0.09 -0.27 -0.55 8.24 7.59 2nloA1 VAL 130 HA 0.07 0.18 0.30 -0.75 4.13 3.92 2nloA1 VAL 130 HB 0.03 0.07 0.09 -0.04 2.12 2.27 2nloA1 VAL 130 HG13 -0.16 0.04 -0.22 -0.04 0.97 0.58 2nloA1 VAL 130 HG23 0.15 0.01 0.00 -0.04 0.95 1.07 2nloA1 SER 131 H 0.04 0.21 -0.07 -0.55 8.46 8.08 2nloA1 SER 131 HA 0.03 0.14 0.39 -0.75 4.49 4.29 2nloA1 SER 131 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 2nloA1 SER 131 HB3 0.02 0.03 0.09 -0.04 3.93 4.04 2nloA1 GLY 132 H 0.04 0.35 -0.50 -0.55 8.43 7.77 2nloA1 GLY 132 HA2 0.02 0.03 0.26 -0.51 4.01 3.81 2nloA1 GLY 132 HA3 0.06 0.10 0.20 -0.51 4.01 3.86 2nloA1 PHE 133 H 0.15 0.57 -0.16 -0.55 8.34 8.34 2nloA1 PHE 133 HA -0.05 -0.04 0.46 -0.75 4.62 4.24 2nloA1 PHE 133 HB2 -0.00 -0.03 0.04 -0.04 3.15 3.11 2nloA1 PHE 133 HB3 -0.06 0.11 0.02 -0.04 3.06 3.10 2nloA1 PHE 133 HD2 -0.03 0.00 -0.20 -0.04 7.28 7.02 2nloA1 PHE 133 HE2 0.05 0.04 -0.17 -0.04 7.38 7.26 2nloA1 PHE 133 HZ 0.13 0.01 -0.16 -0.04 7.32 7.26 2nloA1 GLY 134 H -0.09 0.52 -0.22 -0.55 8.43 8.10 2nloA1 GLY 134 HA2 -0.70 0.08 0.33 -0.51 4.01 3.20 2nloA1 GLY 134 HA3 -0.93 0.10 0.24 -0.51 4.01 2.92 2nloA1 ARG 135 H -0.21 0.52 -0.22 -0.55 8.46 8.01 2nloA1 ARG 135 HA -0.22 0.07 0.46 -0.75 4.34 3.90 2nloA1 ARG 135 HB2 -0.24 0.04 0.08 -0.04 1.90 1.74 2nloA1 ARG 135 HB3 -0.39 0.04 0.11 -0.04 1.80 1.51 2nloA1 ARG 135 HG2 -1.11 -0.05 -0.04 -0.04 1.67 0.42 2nloA1 ARG 135 HG3 -0.80 -0.03 -0.23 -0.04 1.67 0.56 2nloA1 ARG 135 HD2 -0.22 0.02 0.05 -0.04 3.22 3.04 2nloA1 ARG 135 HD3 -0.22 0.01 -0.01 -0.04 3.22 2.96 2nloA1 GLY 136 H -0.28 0.50 -0.24 -0.55 8.43 7.87 2nloA1 GLY 136 HA2 -0.18 -0.04 0.42 -0.51 4.01 3.70 2nloA1 GLY 136 HA3 -0.32 -0.01 0.23 -0.51 4.01 3.39 2nloA1 MET 137 H -0.49 0.59 -0.20 -0.55 8.47 7.82 2nloA1 MET 137 HA -0.38 -0.03 0.38 -0.75 4.52 3.73 2nloA1 MET 137 HB2 -0.28 0.21 0.09 -0.04 2.15 2.13 2nloA1 MET 137 HB3 -0.23 0.07 -0.09 -0.04 2.03 1.74 2nloA1 MET 137 HG2 -0.26 -0.06 -0.08 -0.04 2.63 2.18 2nloA1 MET 137 HG3 -0.64 0.03 -0.06 -0.04 2.56 1.85 2nloA1 MET 137 HE3 0.04 0.04 -0.10 -0.04 2.10 2.04 2nloA1 GLU 138 H -0.22 0.41 -0.22 -0.55 8.60 8.02 2nloA1 GLU 138 HA -0.12 0.10 0.37 -0.75 4.29 3.89 2nloA1 GLU 138 HB2 -0.14 0.06 0.16 -0.04 2.09 2.13 2nloA1 GLU 138 HB3 -0.09 -0.05 0.00 -0.04 1.99 1.81 2nloA1 GLU 138 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2nloA1 GLU 138 HG3 -0.05 0.21 0.07 -0.04 2.34 2.53 2nloA1 GLU 139 H -0.18 0.45 -0.18 -0.55 8.60 8.15 2nloA1 GLU 139 HA -0.09 0.05 0.43 -0.75 4.29 3.92 2nloA1 GLU 139 HB2 -0.15 0.02 0.07 -0.04 2.09 1.99 2nloA1 GLU 139 HB3 -0.12 -0.00 0.15 -0.04 1.99 1.98 2nloA1 GLU 139 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.17 2nloA1 GLU 139 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 2nloA1 GLY 140 H -0.17 0.53 -0.06 -0.55 8.43 8.18 2nloA1 GLY 140 HA2 -0.08 0.10 0.70 -0.51 4.01 4.22 2nloA1 GLY 140 HA3 -0.12 -0.09 0.33 -0.51 4.01 3.62 2nloA1 LEU 141 H -0.20 0.43 -0.13 -0.55 8.37 7.92 2nloA1 LEU 141 HA -0.21 0.12 0.76 -0.75 4.35 4.27 2nloA1 LEU 141 HB2 -0.44 0.14 0.15 -0.04 1.64 1.45 2nloA1 LEU 141 HB3 -0.64 -0.08 0.13 -0.04 1.64 1.01 2nloA1 LEU 141 HG -0.30 -0.08 -0.41 -0.04 1.64 0.81 2nloA1 LEU 141 HD13 -0.98 -0.03 -0.15 -0.04 0.93 -0.27 2nloA1 LEU 141 HD23 -0.23 0.04 -0.25 -0.04 0.89 0.41 2nloA1 PRO 142 HA -0.11 0.13 0.25 -0.51 4.44 4.20 2nloA1 PRO 142 HB2 -0.06 -0.04 -0.02 -0.04 2.28 2.12 2nloA1 PRO 142 HB3 -0.08 0.21 0.12 -0.04 2.02 2.23 2nloA1 PRO 142 HG2 -0.06 -0.05 -0.02 -0.04 2.03 1.86 2nloA1 PRO 142 HG3 -0.06 0.05 -0.01 -0.04 2.03 1.97 2nloA1 PRO 142 HD2 -0.10 0.13 -0.28 -0.04 3.68 3.39 2nloA1 PRO 142 HD3 -0.11 0.14 -0.45 -0.04 3.65 3.20 2nloA1 ASN 143 H -0.10 0.06 -0.34 -0.55 8.53 7.61 2nloA1 ASN 143 HA -0.05 0.21 0.84 -0.75 4.76 5.01 2nloA1 ASN 143 HB2 -0.03 -0.01 -0.02 -0.04 2.88 2.78 2nloA1 ASN 143 HB3 -0.02 -0.01 0.11 -0.04 2.79 2.83 2nloA1 ASN 143 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.84 2nloA1 ASN 143 HD22 -0.03 0.12 -0.05 -0.04 7.74 7.73 2nloA1 ALA 144 H -0.18 0.40 -0.28 -0.55 8.40 7.80 2nloA1 ALA 144 HA -0.05 -0.00 0.26 -0.75 4.34 3.80 2nloA1 ALA 144 HB3 -0.67 0.02 -0.01 -0.04 1.41 0.71 2nloA1 LYS 145 H 0.17 0.15 0.19 -0.55 8.42 8.37 2nloA1 LYS 145 HA 0.07 0.09 0.71 -0.75 4.32 4.45 2nloA1 LYS 145 HB2 0.09 0.08 0.18 -0.04 1.87 2.17 2nloA1 LYS 145 HB3 0.17 0.05 0.21 -0.04 1.79 2.18 2nloA1 LYS 145 HG2 0.09 -0.19 -0.06 -0.04 1.46 1.25 2nloA1 LYS 145 HG3 0.06 0.00 0.10 -0.04 1.46 1.58 2nloA1 LYS 145 HD2 0.04 0.04 0.06 -0.04 1.69 1.79 2nloA1 LYS 145 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 2nloA1 LYS 145 HE2 0.03 -0.01 0.04 -0.04 2.99 3.00 2nloA1 LYS 145 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 2nloA1 LEU 146 H 0.10 0.17 0.12 -0.55 8.37 8.21 2nloA1 LEU 146 HA 0.34 0.19 0.66 -0.75 4.35 4.78 2nloA1 LEU 146 HB2 0.08 0.12 -0.13 -0.04 1.64 1.68 2nloA1 LEU 146 HB3 0.14 -0.08 -0.21 -0.04 1.64 1.45 2nloA1 LEU 146 HG 0.01 0.19 -0.36 -0.04 1.64 1.43 2nloA1 LEU 146 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 2nloA1 LEU 146 HD23 0.02 0.00 -0.30 -0.04 0.89 0.57 2nloA1 ASP 147 H 0.10 0.10 -0.05 -0.55 8.40 8.00 2nloA1 ASP 147 HA 0.06 0.05 0.37 -0.75 4.63 4.36 2nloA1 ASP 147 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 2nloA1 ASP 147 HB3 0.03 0.03 0.06 -0.04 2.70 2.77 2nloA1 SER 148 H 0.06 0.13 -0.15 -0.55 8.46 7.95 2nloA1 SER 148 HA 0.03 0.33 1.02 -0.75 4.49 5.12 2nloA1 SER 148 HB2 0.00 0.04 -0.09 -0.04 3.95 3.86 2nloA1 SER 148 HB3 -0.01 -0.07 0.15 -0.04 3.93 3.96 2nloA1 VAL 149 H 0.02 0.77 0.38 -0.55 8.24 8.86 2nloA1 VAL 149 HA -0.12 0.21 1.01 -0.75 4.13 4.48 2nloA1 VAL 149 HB 0.10 -0.01 -0.05 -0.04 2.12 2.12 2nloA1 VAL 149 HG13 -0.00 -0.02 -0.30 -0.04 0.97 0.61 2nloA1 VAL 149 HG23 0.29 0.02 -0.33 -0.04 0.95 0.89 2nloA1 VAL 150 H -0.18 0.62 0.40 -0.55 8.24 8.54 2nloA1 VAL 150 HA -0.07 0.26 1.04 -0.75 4.13 4.60 2nloA1 VAL 150 HB -0.21 -0.02 0.16 -0.04 2.12 2.00 2nloA1 VAL 150 HG13 -0.15 -0.03 -0.21 -0.04 0.97 0.54 2nloA1 VAL 150 HG23 -0.11 -0.00 -0.22 -0.04 0.95 0.58 2nloA1 GLN 151 H -0.05 0.76 0.31 -0.55 8.47 8.94 2nloA1 GLN 151 HA -0.03 0.19 1.00 -0.75 4.36 4.77 2nloA1 GLN 151 HB2 -0.01 0.02 -0.09 -0.04 2.15 2.04 2nloA1 GLN 151 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 2nloA1 GLN 151 HG2 -0.02 0.04 -0.36 -0.04 2.40 2.01 2nloA1 GLN 151 HG3 -0.02 -0.01 -0.11 -0.04 2.39 2.21 2nloA1 GLN 151 HE21 -0.05 0.28 0.05 -0.04 6.97 7.22 2nloA1 GLN 151 HE22 -0.03 0.42 0.04 -0.04 7.69 8.08 2nloA1 VAL 152 H -0.00 0.65 0.32 -0.55 8.24 8.65 2nloA1 VAL 152 HA -0.02 0.14 1.01 -0.75 4.13 4.51 2nloA1 VAL 152 HB 0.09 -0.08 0.23 -0.04 2.12 2.31 2nloA1 VAL 152 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.90 2nloA1 VAL 152 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.71 2nloA1 GLY 153 H -0.01 0.93 0.30 -0.55 8.43 9.10 2nloA1 GLY 153 HA2 -0.01 -0.18 0.46 -0.51 4.01 3.76 2nloA1 GLY 153 HA3 -0.01 0.12 0.60 -0.51 4.01 4.20 2nloA1 ALA 154 H -0.02 -0.01 0.14 -0.55 8.40 7.96 2nloA1 ALA 154 HA -0.02 0.27 0.73 -0.75 4.34 4.57 2nloA1 ALA 154 HB3 -0.01 0.01 -0.14 -0.04 1.41 1.22 2nloA1 GLY 155 H -0.03 -0.03 0.01 -0.55 8.43 7.84 2nloA1 GLY 155 HA2 -0.01 0.23 0.64 -0.51 4.01 4.36 2nloA1 GLY 155 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.81 2nloA1 GLY 156 H -0.04 0.12 0.16 -0.55 8.43 8.12 2nloA1 GLY 156 HA2 -0.04 0.04 0.37 -0.51 4.01 3.87 2nloA1 GLY 156 HA3 -0.03 0.08 0.46 -0.51 4.01 4.00 2nloA1 VAL 157 H 0.01 0.21 0.16 -0.55 8.24 8.07 2nloA1 VAL 157 HA 0.03 0.12 0.62 -0.75 4.13 4.15 2nloA1 VAL 157 HB 0.04 -0.05 0.13 -0.04 2.12 2.20 2nloA1 VAL 157 HG13 0.08 0.01 -0.00 -0.04 0.97 1.01 2nloA1 VAL 157 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 2nloA1 GLY 158 H -0.01 0.62 -0.49 -0.55 8.43 8.00 2nloA1 GLY 158 HA2 -0.06 0.01 0.27 -0.51 4.01 3.72 2nloA1 GLY 158 HA3 -0.03 0.16 0.05 -0.51 4.01 3.68 2nloA1 ASN 159 H 0.00 0.18 -0.44 -0.55 8.53 7.72 2nloA1 ASN 159 HA -0.00 0.12 0.43 -0.75 4.76 4.55 2nloA1 ASN 159 HB2 0.00 0.11 0.00 -0.04 2.88 2.96 2nloA1 ASN 159 HB3 0.00 0.07 0.04 -0.04 2.79 2.86 2nloA1 ASN 159 HD21 0.04 -0.08 -0.12 -0.04 7.03 6.83 2nloA1 ASN 159 HD22 0.02 0.17 -0.11 -0.04 7.74 7.78 2nloA1 ALA 160 H 0.03 0.11 -0.25 -0.55 8.40 7.74 2nloA1 ALA 160 HA 0.14 0.09 0.31 -0.75 4.34 4.13 2nloA1 ALA 160 HB3 0.07 -0.00 -0.11 -0.04 1.41 1.32 2nloA1 VAL 161 H -0.09 0.49 -0.22 -0.55 8.24 7.87 2nloA1 VAL 161 HA -0.54 0.02 0.34 -0.75 4.13 3.20 2nloA1 VAL 161 HB -0.21 0.09 0.04 -0.04 2.12 1.99 2nloA1 VAL 161 HG13 -0.76 0.00 -0.25 -0.04 0.97 -0.08 2nloA1 VAL 161 HG23 -0.33 0.02 -0.10 -0.04 0.95 0.50 2nloA1 ALA 162 H -0.05 0.58 -0.23 -0.55 8.40 8.16 2nloA1 ALA 162 HA -0.00 0.02 0.25 -0.75 4.34 3.84 2nloA1 ALA 162 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2nloA1 TYR 163 H 0.15 0.42 -0.25 -0.55 8.29 8.06 2nloA1 TYR 163 HA 0.03 0.06 0.32 -0.75 4.56 4.22 2nloA1 TYR 163 HB2 0.02 0.09 0.08 -0.04 3.06 3.21 2nloA1 TYR 163 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 2nloA1 TYR 163 HD2 0.04 -0.05 -0.01 -0.04 7.15 7.09 2nloA1 TYR 163 HE2 0.03 0.09 -0.04 -0.04 6.85 6.89 2nloA1 ALA 164 H 0.09 0.57 -0.19 -0.55 8.40 8.32 2nloA1 ALA 164 HA 0.11 0.02 0.37 -0.75 4.34 4.08 2nloA1 ALA 164 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 2nloA1 LEU 165 H 0.09 0.57 -0.25 -0.55 8.37 8.24 2nloA1 LEU 165 HA 0.21 0.03 0.22 -0.75 4.35 4.05 2nloA1 LEU 165 HB2 0.10 0.11 0.08 -0.04 1.64 1.88 2nloA1 LEU 165 HB3 0.17 -0.01 -0.14 -0.04 1.64 1.61 2nloA1 LEU 165 HG 0.11 0.05 -0.08 -0.04 1.64 1.68 2nloA1 LEU 165 HD13 0.08 -0.04 -0.24 -0.04 0.93 0.69 2nloA1 LEU 165 HD23 0.44 -0.01 -0.15 -0.04 0.89 1.13 2nloA1 VAL 166 H 0.14 0.49 -0.21 -0.55 8.24 8.11 2nloA1 VAL 166 HA 0.10 0.17 0.32 -0.75 4.13 3.96 2nloA1 VAL 166 HB 0.09 0.05 0.04 -0.04 2.12 2.25 2nloA1 VAL 166 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.84 2nloA1 VAL 166 HG23 0.16 0.03 -0.11 -0.04 0.95 0.99 2nloA1 THR 167 H 0.15 0.33 -0.42 -0.55 8.28 7.79 2nloA1 THR 167 HA 0.01 0.18 0.86 -0.75 4.39 4.69 2nloA1 THR 167 HB -0.14 -0.08 0.11 -0.04 4.32 4.18 2nloA1 THR 167 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 2nloA1 HIS 168 H 0.19 0.36 -0.34 -0.55 8.41 8.08 2nloA1 HIS 168 HA -0.01 0.14 0.76 -0.75 4.63 4.76 2nloA1 HIS 168 HB2 0.03 0.10 0.07 -0.04 3.26 3.42 2nloA1 HIS 168 HB3 -0.03 -0.03 0.16 -0.04 3.20 3.26 2nloA1 HIS 168 HD2 -0.06 0.03 -0.03 -0.04 6.97 6.86 2nloA1 HIS 168 HE1 -0.07 -0.11 -0.11 -0.04 7.75 7.42 2nloA1 GLY 169 H 0.05 0.17 -0.29 -0.55 8.43 7.82 2nloA1 GLY 169 HA2 0.03 -0.01 0.13 -0.51 4.01 3.65 2nloA1 GLY 169 HA3 0.04 0.16 0.50 -0.51 4.01 4.20 2nloA1 VAL 170 H 0.11 0.39 -0.08 -0.55 8.24 8.11 2nloA1 VAL 170 HA 0.11 0.32 0.53 -0.75 4.13 4.34 2nloA1 VAL 170 HB 0.13 -0.08 -0.40 -0.04 2.12 1.72 2nloA1 VAL 170 HG13 0.11 -0.02 -0.44 -0.04 0.97 0.58 2nloA1 VAL 170 HG23 0.22 0.00 -0.16 -0.04 0.95 0.97 2nloA1 GLN 171 H 0.07 0.29 0.22 -0.55 8.47 8.50 2nloA1 GLN 171 HA 0.04 0.07 0.47 -0.75 4.36 4.19 2nloA1 GLN 171 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 2nloA1 GLN 171 HB3 0.04 0.16 0.24 -0.04 2.02 2.42 2nloA1 GLN 171 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 2nloA1 GLN 171 HG3 0.03 -0.00 0.05 -0.04 2.39 2.42 2nloA1 GLN 171 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 2nloA1 GLN 171 HE22 0.02 0.00 -0.00 -0.04 7.69 7.66 2nloA1 LYS 172 H 0.05 0.46 0.22 -0.55 8.42 8.60 2nloA1 LYS 172 HA 0.03 0.36 1.00 -0.75 4.32 4.96 2nloA1 LYS 172 HB2 0.02 0.00 -0.01 -0.04 1.87 1.84 2nloA1 LYS 172 HB3 0.02 -0.05 0.23 -0.04 1.79 1.95 2nloA1 LYS 172 HG2 0.01 -0.09 -0.32 -0.04 1.46 1.02 2nloA1 LYS 172 HG3 0.01 0.09 -0.04 -0.04 1.46 1.48 2nloA1 LYS 172 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2nloA1 LYS 172 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2nloA1 LYS 172 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 2nloA1 LYS 172 HE3 -0.00 0.02 -0.12 -0.04 2.99 2.84 2nloA1 LEU 173 H 0.03 0.86 0.29 -0.55 8.37 9.01 2nloA1 LEU 173 HA 0.03 0.26 0.99 -0.75 4.35 4.87 2nloA1 LEU 173 HB2 0.06 0.04 -0.16 -0.04 1.64 1.54 2nloA1 LEU 173 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 2nloA1 LEU 173 HG 0.01 -0.08 -0.45 -0.04 1.64 1.08 2nloA1 LEU 173 HD13 0.04 0.03 -0.26 -0.04 0.93 0.70 2nloA1 LEU 173 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2nloA1 GLN 174 H -0.01 0.71 0.34 -0.55 8.47 8.95 2nloA1 GLN 174 HA -0.01 0.29 1.03 -0.75 4.36 4.90 2nloA1 GLN 174 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.22 2nloA1 GLN 174 HB3 -0.03 -0.06 -0.06 -0.04 2.02 1.82 2nloA1 GLN 174 HG2 -0.02 0.02 -0.08 -0.04 2.40 2.28 2nloA1 GLN 174 HG3 -0.01 0.01 -0.24 -0.04 2.39 2.11 2nloA1 GLN 174 HE21 -0.03 0.03 -0.11 -0.04 6.97 6.82 2nloA1 GLN 174 HE22 -0.03 0.05 -0.14 -0.04 7.69 7.52 2nloA1 VAL 175 H -0.01 0.60 0.23 -0.55 8.24 8.51 2nloA1 VAL 175 HA -0.02 0.26 0.96 -0.75 4.13 4.57 2nloA1 VAL 175 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 2nloA1 VAL 175 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 2nloA1 VAL 175 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 2nloA1 ALA 176 H -0.03 0.70 0.37 -0.55 8.40 8.90 2nloA1 ALA 176 HA -0.02 0.35 0.91 -0.75 4.34 4.83 2nloA1 ALA 176 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.24 2nloA1 ASP 177 H -0.01 0.43 0.15 -0.55 8.40 8.42 2nloA1 ASP 177 HA -0.01 0.05 0.60 -0.75 4.63 4.51 2nloA1 ASP 177 HB2 -0.01 0.08 -0.20 -0.04 2.71 2.54 2nloA1 ASP 177 HB3 -0.01 0.19 -0.10 -0.04 2.70 2.74 2nloA1 LEU 178 H -0.01 0.16 0.13 -0.55 8.37 8.10 2nloA1 LEU 178 HA -0.00 0.08 0.56 -0.75 4.35 4.23 2nloA1 LEU 178 HB2 -0.01 -0.06 0.20 -0.04 1.64 1.73 2nloA1 LEU 178 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.65 2nloA1 LEU 178 HG -0.00 0.04 0.07 -0.04 1.64 1.70 2nloA1 LEU 178 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2nloA1 LEU 178 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 2nloA1 ASP 179 H -0.01 0.04 -0.17 -0.55 8.40 7.72 2nloA1 ASP 179 HA -0.00 0.19 0.73 -0.75 4.63 4.79 2nloA1 ASP 179 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 2nloA1 ASP 179 HB3 -0.01 -0.06 0.19 -0.04 2.70 2.78 2nloA1 THR 180 H -0.01 0.34 0.15 -0.55 8.28 8.22 2nloA1 THR 180 HA -0.01 0.09 0.36 -0.75 4.39 4.07 2nloA1 THR 180 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2nloA1 THR 180 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2nloA1 SER 181 H -0.01 0.10 -0.19 -0.55 8.46 7.82 2nloA1 SER 181 HA -0.01 0.13 0.43 -0.75 4.49 4.30 2nloA1 SER 181 HB2 -0.00 0.09 0.06 -0.04 3.95 4.06 2nloA1 SER 181 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2nloA1 ARG 182 H -0.01 0.13 -0.30 -0.55 8.46 7.74 2nloA1 ARG 182 HA -0.01 0.12 0.46 -0.75 4.34 4.15 2nloA1 ARG 182 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 2nloA1 ARG 182 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 2nloA1 ARG 182 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 2nloA1 ARG 182 HG3 -0.00 0.02 0.01 -0.04 1.67 1.65 2nloA1 ARG 182 HD2 -0.01 -0.06 -0.32 -0.04 3.22 2.79 2nloA1 ARG 182 HD3 -0.01 0.06 -0.16 -0.04 3.22 3.07 2nloA1 ALA 183 H -0.01 0.32 -0.16 -0.55 8.40 8.00 2nloA1 ALA 183 HA -0.01 0.04 0.36 -0.75 4.34 3.97 2nloA1 ALA 183 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 2nloA1 GLN 184 H -0.01 0.55 -0.07 -0.55 8.47 8.39 2nloA1 GLN 184 HA -0.01 0.01 0.46 -0.75 4.36 4.06 2nloA1 GLN 184 HB2 -0.01 0.01 0.11 -0.04 2.15 2.23 2nloA1 GLN 184 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 2nloA1 GLN 184 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 2nloA1 GLN 184 HG3 -0.01 0.02 -0.16 -0.04 2.39 2.20 2nloA1 GLN 184 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 2nloA1 GLN 184 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2nloA1 ALA 185 H -0.01 0.55 -0.15 -0.55 8.40 8.24 2nloA1 ALA 185 HA -0.01 0.04 0.45 -0.75 4.34 4.06 2nloA1 ALA 185 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2nloA1 LEU 186 H -0.01 0.46 -0.21 -0.55 8.37 8.06 2nloA1 LEU 186 HA -0.02 0.04 0.46 -0.75 4.35 4.08 2nloA1 LEU 186 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 2nloA1 LEU 186 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 2nloA1 LEU 186 HG -0.01 0.02 -0.21 -0.04 1.64 1.39 2nloA1 LEU 186 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.95 2nloA1 LEU 186 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.72 2nloA1 ALA 187 H -0.01 0.54 -0.16 -0.55 8.40 8.22 2nloA1 ALA 187 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 2nloA1 ALA 187 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.39 2nloA1 ASP 188 H -0.02 0.53 -0.18 -0.55 8.40 8.18 2nloA1 ASP 188 HA -0.02 0.01 0.44 -0.75 4.63 4.31 2nloA1 ASP 188 HB2 -0.02 0.10 0.17 -0.04 2.71 2.92 2nloA1 ASP 188 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 2nloA1 VAL 189 H -0.04 0.50 -0.08 -0.55 8.24 8.07 2nloA1 VAL 189 HA -0.06 0.05 0.48 -0.75 4.13 3.85 2nloA1 VAL 189 HB -0.06 0.01 0.22 -0.04 2.12 2.25 2nloA1 VAL 189 HG13 -0.12 0.05 -0.06 -0.04 0.97 0.80 2nloA1 VAL 189 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 2nloA1 ILE 190 H -0.07 0.57 -0.07 -0.55 8.25 8.13 2nloA1 ILE 190 HA -0.23 0.02 0.35 -0.75 4.18 3.57 2nloA1 ILE 190 HB -0.02 0.05 0.10 -0.04 1.89 1.97 2nloA1 ILE 190 HG12 -0.05 0.22 0.06 -0.04 1.49 1.68 2nloA1 ILE 190 HG13 -0.00 -0.09 -0.13 -0.04 1.21 0.94 2nloA1 ILE 190 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2nloA1 ILE 190 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.69 2nloA1 ASN 191 H -0.03 0.66 -0.00 -0.55 8.53 8.61 2nloA1 ASN 191 HA 0.00 0.04 0.55 -0.75 4.76 4.60 2nloA1 ASN 191 HB2 -0.01 0.06 0.18 -0.04 2.88 3.07 2nloA1 ASN 191 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.75 2nloA1 ASN 191 HD21 -0.00 0.43 0.18 -0.04 7.03 7.60 2nloA1 ASN 191 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.65 2nloA1 ASN 192 H -0.04 0.53 -0.20 -0.55 8.53 8.28 2nloA1 ASN 192 HA -0.02 -0.00 0.56 -0.75 4.76 4.55 2nloA1 ASN 192 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.94 2nloA1 ASN 192 HB3 -0.05 0.18 0.16 -0.04 2.79 3.04 2nloA1 ASN 192 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 2nloA1 ASN 192 HD22 -0.04 0.10 -0.04 -0.04 7.74 7.72 2nloA1 ALA 193 H -0.09 0.42 -0.18 -0.55 8.40 8.00 2nloA1 ALA 193 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 2nloA1 ALA 193 HB3 -0.27 0.02 0.04 -0.04 1.41 1.16 2nloA1 VAL 194 H 0.00 0.40 -0.11 -0.55 8.24 7.98 2nloA1 VAL 194 HA 0.09 0.12 0.63 -0.75 4.13 4.22 2nloA1 VAL 194 HB 0.08 0.01 0.04 -0.04 2.12 2.20 2nloA1 VAL 194 HG13 0.20 -0.01 -0.10 -0.04 0.97 1.03 2nloA1 VAL 194 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 2nloA1 GLY 195 H 0.01 0.38 -0.12 -0.55 8.43 8.15 2nloA1 GLY 195 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 2nloA1 GLY 195 HA3 0.02 0.04 0.41 -0.51 4.01 3.96 2nloA1 ARG 196 H 0.01 0.35 0.15 -0.55 8.46 8.42 2nloA1 ARG 196 HA 0.01 0.07 0.53 -0.75 4.34 4.19 2nloA1 ARG 196 HB2 0.01 -0.05 0.01 -0.04 1.90 1.84 2nloA1 ARG 196 HB3 0.02 0.15 -0.14 -0.04 1.80 1.78 2nloA1 ARG 196 HG2 0.03 0.01 -0.29 -0.04 1.67 1.37 2nloA1 ARG 196 HG3 0.03 -0.10 -0.34 -0.04 1.67 1.21 2nloA1 ARG 196 HD2 0.02 0.00 -0.11 -0.04 3.22 3.10 2nloA1 ARG 196 HD3 0.02 0.02 -0.11 -0.04 3.22 3.11 2nloA1 GLU 197 H 0.01 0.17 0.07 -0.55 8.60 8.31 2nloA1 GLU 197 HA 0.01 0.07 0.70 -0.75 4.29 4.32 2nloA1 GLU 197 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2nloA1 GLU 197 HB3 0.01 0.02 0.21 -0.04 1.99 2.19 2nloA1 GLU 197 HG2 0.00 0.04 -0.12 -0.04 2.34 2.23 2nloA1 GLU 197 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2nloA1 ALA 198 H 0.02 0.33 0.11 -0.55 8.40 8.31 2nloA1 ALA 198 HA 0.03 0.31 0.60 -0.75 4.34 4.52 2nloA1 ALA 198 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 2nloA1 VAL 199 H 0.01 0.09 0.08 -0.55 8.24 7.87 2nloA1 VAL 199 HA 0.01 0.40 0.97 -0.75 4.13 4.76 2nloA1 VAL 199 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2nloA1 VAL 199 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2nloA1 VAL 199 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.76 2nloA1 VAL 200 H -0.00 0.65 0.39 -0.55 8.24 8.73 2nloA1 VAL 200 HA -0.00 0.10 0.79 -0.75 4.13 4.26 2nloA1 VAL 200 HB -0.00 0.07 -0.05 -0.04 2.12 2.09 2nloA1 VAL 200 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2nloA1 VAL 200 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2nloA1 GLY 201 H -0.01 0.13 0.10 -0.55 8.43 8.10 2nloA1 GLY 201 HA2 -0.01 0.24 0.73 -0.51 4.01 4.47 2nloA1 GLY 201 HA3 -0.01 -0.07 0.24 -0.51 4.01 3.65 2nloA1 VAL 202 H -0.02 0.60 0.29 -0.55 8.24 8.56 2nloA1 VAL 202 HA -0.01 0.16 0.76 -0.75 4.13 4.28 2nloA1 VAL 202 HB -0.02 -0.00 0.01 -0.04 2.12 2.06 2nloA1 VAL 202 HG13 -0.02 0.04 -0.28 -0.04 0.97 0.67 2nloA1 VAL 202 HG23 -0.03 0.01 -0.37 -0.04 0.95 0.52 2nloA1 ASP 203 H -0.01 0.18 0.09 -0.55 8.40 8.10 2nloA1 ASP 203 HA -0.01 -0.01 0.49 -0.75 4.63 4.35 2nloA1 ASP 203 HB2 -0.01 0.13 0.09 -0.04 2.71 2.88 2nloA1 ASP 203 HB3 -0.01 -0.11 0.09 -0.04 2.70 2.63 2nloA1 ALA 204 H -0.01 0.16 0.19 -0.55 8.40 8.20 2nloA1 ALA 204 HA -0.01 0.10 0.50 -0.75 4.34 4.16 2nloA1 ALA 204 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 2nloA1 ARG 205 H -0.00 0.05 -0.07 -0.55 8.46 7.88 2nloA1 ARG 205 HA 0.00 0.03 0.52 -0.75 4.34 4.13 2nloA1 ARG 205 HB2 -0.00 0.03 0.09 -0.04 1.90 1.98 2nloA1 ARG 205 HB3 -0.00 0.06 0.04 -0.04 1.80 1.86 2nloA1 ARG 205 HG2 0.00 0.04 0.04 -0.04 1.67 1.72 2nloA1 ARG 205 HG3 -0.00 -0.12 0.09 -0.04 1.67 1.60 2nloA1 ARG 205 HD2 -0.00 0.05 0.03 -0.04 3.22 3.27 2nloA1 ARG 205 HD3 -0.00 0.02 0.06 -0.04 3.22 3.25 2nloA1 GLY 206 H 0.00 0.11 0.22 -0.55 8.43 8.22 2nloA1 GLY 206 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2nloA1 GLY 206 HA3 -0.01 0.19 0.54 -0.51 4.01 4.23 2nloA1 ILE 207 H -0.01 0.33 -0.12 -0.55 8.25 7.90 2nloA1 ILE 207 HA -0.06 0.14 0.22 -0.75 4.18 3.74 2nloA1 ILE 207 HB -0.03 0.19 0.10 -0.04 1.89 2.11 2nloA1 ILE 207 HG12 -0.10 -0.05 -0.07 -0.04 1.49 1.23 2nloA1 ILE 207 HG13 -0.17 -0.06 -0.06 -0.04 1.21 0.88 2nloA1 ILE 207 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2nloA1 ILE 207 HD13 -0.07 0.04 -0.10 -0.04 0.88 0.71 2nloA1 GLU 208 H -0.02 0.01 -0.29 -0.55 8.60 7.75 2nloA1 GLU 208 HA -0.10 0.07 0.35 -0.75 4.29 3.86 2nloA1 GLU 208 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 2nloA1 GLU 208 HB3 0.01 0.12 -0.03 -0.04 1.99 2.05 2nloA1 GLU 208 HG2 0.07 0.06 0.08 -0.04 2.34 2.50 2nloA1 GLU 208 HG3 0.13 0.06 0.07 -0.04 2.34 2.57 2nloA1 ASP 209 H -0.03 0.23 -0.21 -0.55 8.40 7.85 2nloA1 ASP 209 HA -0.02 0.09 0.39 -0.75 4.63 4.34 2nloA1 ASP 209 HB2 -0.02 0.11 0.08 -0.04 2.71 2.84 2nloA1 ASP 209 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 2nloA1 VAL 210 H -0.06 0.19 -0.30 -0.55 8.24 7.52 2nloA1 VAL 210 HA -0.04 0.08 0.38 -0.75 4.13 3.80 2nloA1 VAL 210 HB -0.08 0.07 0.07 -0.04 2.12 2.14 2nloA1 VAL 210 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.74 2nloA1 VAL 210 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 2nloA1 ILE 211 H -0.14 0.48 -0.08 -0.55 8.25 7.96 2nloA1 ILE 211 HA -0.15 0.02 0.39 -0.75 4.18 3.69 2nloA1 ILE 211 HB -0.29 0.05 0.06 -0.04 1.89 1.67 2nloA1 ILE 211 HG12 -0.43 -0.02 -0.07 -0.04 1.49 0.94 2nloA1 ILE 211 HG13 -0.30 0.07 -0.04 -0.04 1.21 0.89 2nloA1 ILE 211 HG23 -0.44 0.01 -0.27 -0.04 0.93 0.20 2nloA1 ILE 211 HD13 -1.14 -0.06 -0.21 -0.04 0.88 -0.57 2nloA1 ALA 212 H -0.05 0.46 -0.19 -0.55 8.40 8.07 2nloA1 ALA 212 HA 0.11 0.13 0.32 -0.75 4.34 4.15 2nloA1 ALA 212 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2nloA1 ALA 213 H 0.00 0.22 -0.49 -0.55 8.40 7.58 2nloA1 ALA 213 HA -0.01 0.07 0.62 -0.75 4.34 4.27 2nloA1 ALA 213 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2nloA1 ALA 214 H 0.03 0.39 -0.36 -0.55 8.40 7.91 2nloA1 ALA 214 HA -0.05 0.03 0.57 -0.75 4.34 4.13 2nloA1 ALA 214 HB3 -0.07 0.01 0.00 -0.04 1.41 1.31 2nloA1 ASP 215 H -0.08 0.53 0.34 -0.55 8.40 8.65 2nloA1 ASP 215 HA -0.19 0.13 0.71 -0.75 4.63 4.53 2nloA1 ASP 215 HB2 0.06 0.09 0.12 -0.04 2.71 2.94 2nloA1 ASP 215 HB3 0.11 0.06 0.10 -0.04 2.70 2.94 2nloA1 GLY 216 H -0.32 0.24 0.27 -0.55 8.43 8.08 2nloA1 GLY 216 HA2 -0.90 0.27 0.82 -0.51 4.01 3.69 2nloA1 GLY 216 HA3 -2.51 0.00 0.32 -0.51 4.01 1.31 2nloA1 VAL 217 H -0.77 0.54 0.37 -0.55 8.24 7.83 2nloA1 VAL 217 HA -0.29 0.33 1.02 -0.75 4.13 4.44 2nloA1 VAL 217 HB -0.32 0.07 -0.11 -0.04 2.12 1.72 2nloA1 VAL 217 HG13 -0.14 -0.00 -0.02 -0.04 0.97 0.77 2nloA1 VAL 217 HG23 -0.34 -0.04 -0.16 -0.04 0.95 0.37 2nloA1 VAL 218 H -0.06 0.64 0.42 -0.55 8.24 8.68 2nloA1 VAL 218 HA 0.15 0.24 1.04 -0.75 4.13 4.81 2nloA1 VAL 218 HB 0.08 -0.04 0.06 -0.04 2.12 2.18 2nloA1 VAL 218 HG13 0.14 -0.03 -0.38 -0.04 0.97 0.66 2nloA1 VAL 218 HG23 0.41 0.02 -0.21 -0.04 0.95 1.13 2nloA1 ASN 219 H 0.13 0.69 0.35 -0.55 8.53 9.16 2nloA1 ASN 219 HA 0.09 0.08 1.02 -0.75 4.76 5.20 2nloA1 ASN 219 HB2 0.13 -0.00 0.19 -0.04 2.88 3.16 2nloA1 ASN 219 HB3 0.09 -0.01 0.38 -0.04 2.79 3.20 2nloA1 ASN 219 HD21 0.01 0.28 0.02 -0.04 7.03 7.30 2nloA1 ASN 219 HD22 0.04 -0.16 0.10 -0.04 7.74 7.68 2nloA1 ALA 220 H 0.03 0.87 0.38 -0.55 8.40 9.13 2nloA1 ALA 220 HA 0.02 0.08 0.84 -0.75 4.34 4.53 2nloA1 ALA 220 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.37 2nloA1 THR 221 H 0.01 0.06 0.09 -0.55 8.28 7.89 2nloA1 THR 221 HA -0.05 0.14 0.85 -0.75 4.39 4.58 2nloA1 THR 221 HB -0.06 0.04 0.16 -0.04 4.32 4.43 2nloA1 THR 221 HG23 0.00 0.03 -0.04 -0.04 1.22 1.16 2nloA1 PRO 222 HA -0.08 0.15 0.58 -0.51 4.44 4.57 2nloA1 PRO 222 HB2 -0.37 0.05 0.04 -0.04 2.28 1.95 2nloA1 PRO 222 HB3 -0.19 0.01 0.08 -0.04 2.02 1.88 2nloA1 PRO 222 HG2 -0.58 0.08 0.00 -0.04 2.03 1.49 2nloA1 PRO 222 HG3 -0.35 0.03 0.05 -0.04 2.03 1.73 2nloA1 PRO 222 HD2 -0.15 0.06 0.20 -0.04 3.68 3.76 2nloA1 PRO 222 HD3 -0.14 0.10 0.16 -0.04 3.65 3.73 2nloA1 MET 223 H -0.06 -0.09 -0.44 -0.55 8.47 7.33 2nloA1 MET 223 HA 0.03 0.32 0.37 -0.75 4.52 4.48 2nloA1 MET 223 HB2 -0.02 -0.14 -0.03 -0.04 2.15 1.92 2nloA1 MET 223 HB3 -0.02 0.09 -0.34 -0.04 2.03 1.72 2nloA1 MET 223 HG2 -0.04 -0.11 -0.02 -0.04 2.63 2.42 2nloA1 MET 223 HG3 -0.01 -0.07 -0.08 -0.04 2.56 2.35 2nloA1 MET 223 HE3 -0.01 -0.01 -0.44 -0.04 2.10 1.60 2nloA1 GLY 224 H 0.02 0.70 0.21 -0.55 8.43 8.82 2nloA1 GLY 224 HA2 -0.01 -0.07 0.48 -0.51 4.01 3.90 2nloA1 GLY 224 HA3 -0.01 0.04 0.87 -0.51 4.01 4.40 2nloA1 MET 225 H 0.03 0.43 -0.05 -0.55 8.47 8.33 2nloA1 MET 225 HA -0.01 0.41 0.70 -0.75 4.52 4.88 2nloA1 MET 225 HB2 0.10 -0.02 0.12 -0.04 2.15 2.31 2nloA1 MET 225 HB3 0.02 -0.08 0.14 -0.04 2.03 2.07 2nloA1 MET 225 HG2 -0.07 0.17 0.13 -0.04 2.63 2.82 2nloA1 MET 225 HG3 -0.03 0.03 0.01 -0.04 2.56 2.53 2nloA1 MET 225 HE3 -0.12 -0.04 -0.00 -0.04 2.10 1.89 2nloA1 PRO 226 HA -0.01 0.10 0.41 -0.51 4.44 4.43 2nloA1 PRO 226 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 2nloA1 PRO 226 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2nloA1 PRO 226 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 2nloA1 PRO 226 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 2nloA1 PRO 226 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 2nloA1 PRO 226 HD3 -0.01 0.35 0.12 -0.04 3.65 4.07 2nloA1 ALA 227 H -0.02 0.07 -0.25 -0.55 8.40 7.65 2nloA1 ALA 227 HA -0.13 0.21 0.76 -0.75 4.34 4.43 2nloA1 ALA 227 HB3 -0.14 -0.01 0.06 -0.04 1.41 1.28 2nloA1 HIS 228 H 0.02 0.33 -0.56 -0.55 8.41 7.66 2nloA1 HIS 228 HA -0.02 0.17 0.57 -0.75 4.63 4.59 2nloA1 HIS 228 HB2 -0.03 0.09 -0.03 -0.04 3.26 3.26 2nloA1 HIS 228 HB3 -0.02 -0.10 -0.03 -0.04 3.20 3.00 2nloA1 HIS 228 HD2 -0.03 -0.06 -0.19 -0.04 6.97 6.64 2nloA1 HIS 228 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 2nloA1 PRO 229 HA 0.00 0.05 0.26 -0.51 4.44 4.24 2nloA1 PRO 229 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 2nloA1 PRO 229 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2nloA1 PRO 229 HG2 -0.02 -0.02 0.00 -0.04 2.03 1.95 2nloA1 PRO 229 HG3 -0.03 0.08 0.02 -0.04 2.03 2.07 2nloA1 PRO 229 HD2 -0.05 0.10 -0.15 -0.04 3.68 3.54 2nloA1 PRO 229 HD3 -0.05 0.29 -0.24 -0.04 3.65 3.60 2nloA1 GLY 230 H -0.02 0.12 0.23 -0.55 8.43 8.21 2nloA1 GLY 230 HA2 -0.04 0.02 0.31 -0.51 4.01 3.80 2nloA1 GLY 230 HA3 -0.03 0.23 0.83 -0.51 4.01 4.53 2nloA1 THR 231 H -0.07 0.28 0.18 -0.55 8.28 8.12 2nloA1 THR 231 HA -0.12 0.14 0.81 -0.75 4.39 4.47 2nloA1 THR 231 HB -0.42 -0.02 0.10 -0.04 4.32 3.94 2nloA1 THR 231 HG23 -0.15 -0.02 -0.21 -0.04 1.22 0.79 2nloA1 ALA 232 H -0.14 0.15 0.12 -0.55 8.40 7.99 2nloA1 ALA 232 HA 0.01 0.14 0.42 -0.75 4.34 4.16 2nloA1 ALA 232 HB3 0.09 -0.01 0.09 -0.04 1.41 1.54 2nloA1 PHE 233 H -0.41 0.17 -0.23 -0.55 8.34 7.32 2nloA1 PHE 233 HA -0.02 0.12 0.40 -0.75 4.62 4.36 2nloA1 PHE 233 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.03 2nloA1 PHE 233 HB3 -0.03 0.10 -0.12 -0.04 3.06 2.96 2nloA1 PHE 233 HD2 -0.05 0.03 -0.40 -0.04 7.28 6.82 2nloA1 PHE 233 HE2 -0.08 0.04 -0.19 -0.04 7.38 7.11 2nloA1 PHE 233 HZ -0.08 0.09 -0.14 -0.04 7.32 7.15 2nloA1 ASP 234 H 0.16 0.13 0.08 -0.55 8.40 8.22 2nloA1 ASP 234 HA -0.04 0.09 0.48 -0.75 4.63 4.40 2nloA1 ASP 234 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 2nloA1 ASP 234 HB3 0.06 0.00 0.18 -0.04 2.70 2.90 2nloA1 VAL 235 H -0.12 0.20 0.20 -0.55 8.24 7.97 2nloA1 VAL 235 HA -0.00 0.09 0.20 -0.75 4.13 3.66 2nloA1 VAL 235 HB -0.06 0.09 0.05 -0.04 2.12 2.16 2nloA1 VAL 235 HG13 -0.28 0.01 0.03 -0.04 0.97 0.69 2nloA1 VAL 235 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.78 2nloA1 SER 236 H 0.00 -0.03 -0.42 -0.55 8.46 7.46 2nloA1 SER 236 HA 0.01 0.17 0.51 -0.75 4.49 4.42 2nloA1 SER 236 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2nloA1 SER 236 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 2nloA1 CYS 237 H 0.06 0.31 -0.32 -0.55 8.50 8.00 2nloA1 CYS 237 HA 0.01 0.11 0.48 -0.75 4.58 4.42 2nloA1 CYS 237 HB2 -0.02 0.07 0.06 -0.04 2.97 3.04 2nloA1 CYS 237 HB3 0.03 -0.15 0.05 -0.04 2.97 2.86 2nloA1 LEU 238 H -0.00 0.26 -0.42 -0.55 8.37 7.66 2nloA1 LEU 238 HA -0.44 0.06 0.48 -0.75 4.35 3.70 2nloA1 LEU 238 HB2 -0.01 0.12 0.00 -0.04 1.64 1.72 2nloA1 LEU 238 HB3 -0.04 0.09 -0.04 -0.04 1.64 1.60 2nloA1 LEU 238 HG 0.11 -0.15 -0.05 -0.04 1.64 1.52 2nloA1 LEU 238 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2nloA1 LEU 238 HD23 -0.18 0.01 -0.13 -0.04 0.89 0.55 2nloA1 THR 239 H 0.31 0.18 0.18 -0.55 8.28 8.39 2nloA1 THR 239 HA 0.08 0.23 0.70 -0.75 4.39 4.64 2nloA1 THR 239 HB 0.08 -0.05 0.18 -0.04 4.32 4.48 2nloA1 THR 239 HG23 0.13 0.06 -0.12 -0.04 1.22 1.24 2nloA1 LYS 240 H 0.07 0.15 0.15 -0.55 8.42 8.23 2nloA1 LYS 240 HA 0.07 0.09 0.18 -0.75 4.32 3.91 2nloA1 LYS 240 HB2 0.04 0.11 0.11 -0.04 1.87 2.09 2nloA1 LYS 240 HB3 0.04 0.04 0.20 -0.04 1.79 2.03 2nloA1 LYS 240 HG2 0.04 -0.13 0.10 -0.04 1.46 1.42 2nloA1 LYS 240 HG3 0.04 0.04 -0.20 -0.04 1.46 1.29 2nloA1 LYS 240 HD2 0.03 0.05 0.02 -0.04 1.69 1.74 2nloA1 LYS 240 HD3 0.03 -0.01 0.06 -0.04 1.68 1.71 2nloA1 LYS 240 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 2nloA1 LYS 240 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2nloA1 ASP 241 H 0.06 -0.06 -0.40 -0.55 8.40 7.46 2nloA1 ASP 241 HA 0.04 0.14 0.52 -0.75 4.63 4.58 2nloA1 ASP 241 HB2 -0.07 -0.01 0.02 -0.04 2.71 2.62 2nloA1 ASP 241 HB3 -0.04 0.02 0.08 -0.04 2.70 2.72 2nloA1 HIS 242 H 0.17 0.14 -0.20 -0.55 8.41 7.97 2nloA1 HIS 242 HA -0.05 0.28 0.56 -0.75 4.63 4.67 2nloA1 HIS 242 HB2 -0.01 0.05 0.08 -0.04 3.26 3.34 2nloA1 HIS 242 HB3 -0.11 0.02 -0.07 -0.04 3.20 3.00 2nloA1 HIS 242 HD2 -0.22 -0.14 -0.35 -0.04 6.97 6.22 2nloA1 HIS 242 HE1 -0.04 0.07 0.07 -0.04 7.75 7.80 2nloA1 TRP 243 H -0.17 0.42 0.47 -0.55 7.97 8.16 2nloA1 TRP 243 HA 0.07 0.32 0.80 -0.75 4.62 5.06 2nloA1 TRP 243 HB2 0.04 -0.01 0.01 -0.04 3.23 3.24 2nloA1 TRP 243 HB3 0.04 0.01 0.14 -0.04 3.23 3.37 2nloA1 TRP 243 HD1 0.02 0.02 0.09 -0.04 7.22 7.31 2nloA1 TRP 243 HE1 0.03 0.43 -0.08 -0.04 10.20 10.54 2nloA1 TRP 243 HE3 0.07 0.04 -0.56 -0.04 7.59 7.10 2nloA1 TRP 243 HZ2 0.06 0.04 -0.19 -0.04 7.44 7.31 2nloA1 TRP 243 HZ3 0.12 -0.10 -0.25 -0.04 7.13 6.86 2nloA1 TRP 243 HH2 0.12 -0.04 -0.23 -0.04 7.19 7.00 2nloA1 VAL 244 H 0.36 0.64 0.28 -0.55 8.24 8.97 2nloA1 VAL 244 HA 0.04 0.24 1.10 -0.75 4.13 4.76 2nloA1 VAL 244 HB 0.14 -0.00 0.04 -0.04 2.12 2.25 2nloA1 VAL 244 HG13 0.12 -0.03 -0.14 -0.04 0.97 0.88 2nloA1 VAL 244 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 2nloA1 GLY 245 H 0.24 0.63 0.48 -0.55 8.43 9.24 2nloA1 GLY 245 HA2 0.25 0.27 1.05 -0.51 4.01 5.06 2nloA1 GLY 245 HA3 0.40 0.01 0.36 -0.51 4.01 4.27 2nloA1 ASP 246 H 0.18 0.64 0.26 -0.55 8.40 8.94 2nloA1 ASP 246 HA 0.13 0.08 1.03 -0.75 4.63 5.11 2nloA1 ASP 246 HB2 0.10 -0.01 -0.14 -0.04 2.71 2.62 2nloA1 ASP 246 HB3 0.10 0.07 0.15 -0.04 2.70 2.98 2nloA1 VAL 247 H 0.11 0.66 0.31 -0.55 8.24 8.77 2nloA1 VAL 247 HA 0.19 0.09 0.69 -0.75 4.13 4.34 2nloA1 VAL 247 HB 0.05 0.04 0.10 -0.04 2.12 2.27 2nloA1 VAL 247 HG13 0.09 -0.04 -0.03 -0.04 0.97 0.95 2nloA1 VAL 247 HG23 0.06 0.04 -0.01 -0.04 0.95 1.01 2nloA1 VAL 248 H 0.06 0.06 -0.06 -0.55 8.24 7.75 2nloA1 VAL 248 HA -0.08 -0.00 0.38 -0.75 4.13 3.67 2nloA1 VAL 248 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 2nloA1 VAL 248 HG13 -0.04 0.02 -0.38 -0.04 0.97 0.53 2nloA1 VAL 248 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2nloA1 TYR 249 H -0.43 0.05 0.13 -0.55 8.29 7.49 2nloA1 TYR 249 HA 0.09 0.21 0.72 -0.75 4.56 4.83 2nloA1 TYR 249 HB2 0.24 -0.00 -0.01 -0.04 3.06 3.24 2nloA1 TYR 249 HB3 0.13 -0.09 -0.40 -0.04 2.98 2.59 2nloA1 TYR 249 HD2 0.13 0.12 -0.20 -0.04 7.15 7.16 2nloA1 TYR 249 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 2nloA1 MET 250 H -0.25 0.01 -0.04 -0.55 8.47 7.65 2nloA1 MET 250 HA 0.04 0.15 0.75 -0.75 4.52 4.71 2nloA1 MET 250 HB2 -0.16 -0.08 0.20 -0.04 2.15 2.07 2nloA1 MET 250 HB3 -0.04 0.04 0.08 -0.04 2.03 2.07 2nloA1 MET 250 HG2 0.09 0.14 -0.06 -0.04 2.63 2.76 2nloA1 MET 250 HG3 -0.19 -0.09 -0.10 -0.04 2.56 2.14 2nloA1 MET 250 HE3 -0.05 -0.03 0.02 -0.04 2.10 1.99 2nloA1 PRO 251 HA 0.04 0.13 0.24 -0.51 4.44 4.34 2nloA1 PRO 251 HB2 0.03 -0.05 -0.14 -0.04 2.28 2.08 2nloA1 PRO 251 HB3 0.02 0.06 0.03 -0.04 2.02 2.08 2nloA1 PRO 251 HG2 0.02 -0.07 -0.41 -0.04 2.03 1.52 2nloA1 PRO 251 HG3 0.01 0.07 -0.01 -0.04 2.03 2.05 2nloA1 PRO 251 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 2nloA1 PRO 251 HD3 -0.00 0.08 0.22 -0.04 3.65 3.91 2nloA1 ILE 252 H 0.07 0.16 0.06 -0.55 8.25 7.99 2nloA1 ILE 252 HA 0.14 0.05 0.48 -0.75 4.18 4.10 2nloA1 ILE 252 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 2nloA1 ILE 252 HG12 0.20 -0.03 0.11 -0.04 1.49 1.72 2nloA1 ILE 252 HG13 0.13 0.04 0.13 -0.04 1.21 1.47 2nloA1 ILE 252 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.89 2nloA1 ILE 252 HD13 0.10 0.01 0.04 -0.04 0.88 1.00 2nloA1 GLU 253 H 0.04 0.10 -0.15 -0.55 8.60 8.05 2nloA1 GLU 253 HA 0.04 0.14 0.78 -0.75 4.29 4.50 2nloA1 GLU 253 HB2 0.03 0.02 -0.00 -0.04 2.09 2.09 2nloA1 GLU 253 HB3 0.02 -0.01 0.13 -0.04 1.99 2.10 2nloA1 GLU 253 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 2nloA1 GLU 253 HG3 0.02 0.00 -0.11 -0.04 2.34 2.22 2nloA1 THR 254 H 0.04 0.25 -0.12 -0.55 8.28 7.91 2nloA1 THR 254 HA 0.01 0.21 0.43 -0.75 4.39 4.28 2nloA1 THR 254 HB -0.00 -0.06 0.16 -0.04 4.32 4.38 2nloA1 THR 254 HG23 0.03 0.09 -0.12 -0.04 1.22 1.17 2nloA1 GLU 255 H -0.01 0.24 0.20 -0.55 8.60 8.48 2nloA1 GLU 255 HA -0.02 0.14 0.43 -0.75 4.29 4.08 2nloA1 GLU 255 HB2 -0.03 0.06 0.16 -0.04 2.09 2.25 2nloA1 GLU 255 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 2nloA1 GLU 255 HG2 -0.06 -0.02 -0.16 -0.04 2.34 2.06 2nloA1 GLU 255 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 2nloA1 LEU 256 H -0.05 0.12 -0.16 -0.55 8.37 7.74 2nloA1 LEU 256 HA -0.12 0.08 0.43 -0.75 4.35 3.99 2nloA1 LEU 256 HB2 -0.13 -0.05 0.10 -0.04 1.64 1.51 2nloA1 LEU 256 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 2nloA1 LEU 256 HG 0.03 0.08 -0.34 -0.04 1.64 1.37 2nloA1 LEU 256 HD13 -0.16 -0.00 -0.03 -0.04 0.93 0.70 2nloA1 LEU 256 HD23 0.07 -0.01 0.00 -0.04 0.89 0.92 2nloA1 LEU 257 H 0.01 0.06 -0.26 -0.55 8.37 7.63 2nloA1 LEU 257 HA 0.05 0.11 0.32 -0.75 4.35 4.07 2nloA1 LEU 257 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 2nloA1 LEU 257 HB3 0.05 0.07 -0.01 -0.04 1.64 1.70 2nloA1 LEU 257 HG 0.06 -0.12 -0.01 -0.04 1.64 1.53 2nloA1 LEU 257 HD13 0.07 0.04 0.10 -0.04 0.93 1.10 2nloA1 LEU 257 HD23 0.10 0.01 -0.17 -0.04 0.89 0.78 2nloA1 LYS 258 H 0.01 0.58 -0.25 -0.55 8.42 8.20 2nloA1 LYS 258 HA 0.02 0.05 0.44 -0.75 4.32 4.08 2nloA1 LYS 258 HB2 -0.01 0.06 0.10 -0.04 1.87 1.99 2nloA1 LYS 258 HB3 0.00 -0.01 -0.07 -0.04 1.79 1.67 2nloA1 LYS 258 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2nloA1 LYS 258 HG3 0.01 0.12 -0.21 -0.04 1.46 1.34 2nloA1 LYS 258 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.51 2nloA1 LYS 258 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2nloA1 LYS 258 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2nloA1 LYS 258 HE3 0.01 0.22 -0.07 -0.04 2.99 3.10 2nloA1 ALA 259 H -0.01 0.46 -0.20 -0.55 8.40 8.10 2nloA1 ALA 259 HA -0.01 0.03 0.37 -0.75 4.34 3.98 2nloA1 ALA 259 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2nloA1 ALA 260 H 0.02 0.44 -0.18 -0.55 8.40 8.13 2nloA1 ALA 260 HA 0.04 0.05 0.38 -0.75 4.34 4.05 2nloA1 ALA 260 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 2nloA1 ARG 261 H 0.04 0.59 -0.12 -0.55 8.46 8.41 2nloA1 ARG 261 HA 0.04 0.16 0.40 -0.75 4.34 4.19 2nloA1 ARG 261 HB2 0.03 0.04 0.17 -0.04 1.90 2.10 2nloA1 ARG 261 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 2nloA1 ARG 261 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 2nloA1 ARG 261 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 2nloA1 ARG 261 HD2 0.03 -0.03 -0.14 -0.04 3.22 3.03 2nloA1 ARG 261 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 2nloA1 ALA 262 H 0.02 0.45 -0.31 -0.55 8.40 8.02 2nloA1 ALA 262 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 2nloA1 ALA 262 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2nloA1 LEU 263 H 0.03 0.34 -0.35 -0.55 8.37 7.84 2nloA1 LEU 263 HA 0.03 0.04 0.55 -0.75 4.35 4.22 2nloA1 LEU 263 HB2 0.05 0.15 -0.01 -0.04 1.64 1.79 2nloA1 LEU 263 HB3 0.05 -0.13 -0.11 -0.04 1.64 1.40 2nloA1 LEU 263 HG 0.02 0.11 -0.03 -0.04 1.64 1.70 2nloA1 LEU 263 HD13 0.03 -0.04 -0.31 -0.04 0.93 0.57 2nloA1 LEU 263 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.80 2nloA1 GLY 264 H 0.04 0.38 -0.38 -0.55 8.43 7.92 2nloA1 GLY 264 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 2nloA1 GLY 264 HA3 0.04 0.05 0.72 -0.51 4.01 4.30 2nloA1 CYS 265 H 0.06 0.29 -0.03 -0.55 8.50 8.27 2nloA1 CYS 265 HA 0.11 0.28 0.54 -0.75 4.58 4.75 2nloA1 CYS 265 HB2 0.10 -0.23 -0.17 -0.04 2.97 2.62 2nloA1 CYS 265 HB3 0.15 0.09 -0.05 -0.04 2.97 3.12 2nloA1 GLU 266 H 0.14 0.22 0.25 -0.55 8.60 8.67 2nloA1 GLU 266 HA 0.07 0.05 0.69 -0.75 4.29 4.35 2nloA1 GLU 266 HB2 0.16 -0.04 0.17 -0.04 2.09 2.33 2nloA1 GLU 266 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 2nloA1 GLU 266 HG2 0.07 0.09 0.11 -0.04 2.34 2.57 2nloA1 GLU 266 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 2nloA1 THR 267 H 0.06 0.21 0.25 -0.55 8.28 8.26 2nloA1 THR 267 HA 0.19 0.31 1.11 -0.75 4.39 5.23 2nloA1 THR 267 HB 0.09 -0.10 -0.00 -0.04 4.32 4.28 2nloA1 THR 267 HG23 0.09 0.06 -0.23 -0.04 1.22 1.10 2nloA1 LEU 268 H 0.16 0.58 0.38 -0.55 8.37 8.94 2nloA1 LEU 268 HA -0.01 0.15 0.84 -0.75 4.35 4.57 2nloA1 LEU 268 HB2 -0.08 0.12 -0.12 -0.04 1.64 1.52 2nloA1 LEU 268 HB3 0.12 -0.11 0.16 -0.04 1.64 1.76 2nloA1 LEU 268 HG -0.05 0.01 -0.18 -0.04 1.64 1.38 2nloA1 LEU 268 HD13 -0.16 -0.03 -0.02 -0.04 0.93 0.68 2nloA1 LEU 268 HD23 -0.40 -0.02 -0.18 -0.04 0.89 0.24 2nloA1 ASP 269 H 0.02 0.15 0.12 -0.55 8.40 8.15 2nloA1 ASP 269 HA 0.08 0.16 0.73 -0.75 4.63 4.85 2nloA1 ASP 269 HB2 0.07 0.09 0.26 -0.04 2.71 3.10 2nloA1 ASP 269 HB3 0.05 0.08 0.10 -0.04 2.70 2.89 2nloA1 GLY 270 H 0.13 0.30 0.21 -0.55 8.43 8.52 2nloA1 GLY 270 HA2 0.16 0.13 0.46 -0.51 4.01 4.25 2nloA1 GLY 270 HA3 0.22 0.15 -0.12 -0.51 4.01 3.76 2nloA1 THR 271 H 0.05 0.12 -0.24 -0.55 8.28 7.66 2nloA1 THR 271 HA -0.36 0.09 0.40 -0.75 4.39 3.77 2nloA1 THR 271 HB -0.41 0.04 0.05 -0.04 4.32 3.95 2nloA1 THR 271 HG23 0.18 0.02 0.05 -0.04 1.22 1.43 2nloA1 ARG 272 H -0.08 0.30 -0.30 -0.55 8.46 7.83 2nloA1 ARG 272 HA -0.16 0.07 0.19 -0.75 4.34 3.68 2nloA1 ARG 272 HB2 -0.09 0.06 0.10 -0.04 1.90 1.92 2nloA1 ARG 272 HB3 -0.01 0.02 0.02 -0.04 1.80 1.80 2nloA1 ARG 272 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.54 2nloA1 ARG 272 HG3 -0.06 -0.02 0.06 -0.04 1.67 1.61 2nloA1 ARG 272 HD2 -0.12 0.07 0.08 -0.04 3.22 3.20 2nloA1 ARG 272 HD3 -0.06 0.01 0.02 -0.04 3.22 3.15 2nloA1 MET 273 H -0.02 0.23 -0.14 -0.55 8.47 7.99 2nloA1 MET 273 HA 0.04 0.13 0.25 -0.75 4.52 4.18 2nloA1 MET 273 HB2 0.22 0.05 0.02 -0.04 2.15 2.40 2nloA1 MET 273 HB3 0.15 0.10 0.04 -0.04 2.03 2.29 2nloA1 MET 273 HG2 0.13 -0.05 -0.26 -0.04 2.63 2.41 2nloA1 MET 273 HG3 0.20 -0.02 -0.09 -0.04 2.56 2.61 2nloA1 MET 273 HE3 0.10 -0.02 -0.04 -0.04 2.10 2.10 2nloA1 ALA 274 H -0.12 0.37 -0.31 -0.55 8.40 7.79 2nloA1 ALA 274 HA -0.02 -0.04 0.29 -0.75 4.34 3.82 2nloA1 ALA 274 HB3 -0.35 0.03 0.06 -0.04 1.41 1.11 2nloA1 ILE 275 H -0.46 0.60 -0.19 -0.55 8.25 7.64 2nloA1 ILE 275 HA -0.32 0.06 0.53 -0.75 4.18 3.69 2nloA1 ILE 275 HB -0.52 0.09 0.12 -0.04 1.89 1.54 2nloA1 ILE 275 HG12 -0.52 0.01 -0.04 -0.04 1.49 0.89 2nloA1 ILE 275 HG13 -1.30 0.00 0.02 -0.04 1.21 -0.11 2nloA1 ILE 275 HG23 -0.40 -0.02 -0.21 -0.04 0.93 0.26 2nloA1 ILE 275 HD13 -0.43 -0.02 -0.07 -0.04 0.88 0.33 2nloA1 HIS 276 H -0.18 0.72 0.01 -0.55 8.41 8.41 2nloA1 HIS 276 HA -0.09 -0.02 0.36 -0.75 4.63 4.14 2nloA1 HIS 276 HB2 -0.09 0.18 0.21 -0.04 3.26 3.52 2nloA1 HIS 276 HB3 -0.07 -0.06 0.07 -0.04 3.20 3.10 2nloA1 HIS 276 HD2 -0.14 0.01 -0.03 -0.04 6.97 6.77 2nloA1 HIS 276 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.57 2nloA1 GLN 277 H 0.02 0.68 -0.18 -0.55 8.47 8.45 2nloA1 GLN 277 HA 0.05 0.11 0.47 -0.75 4.36 4.24 2nloA1 GLN 277 HB2 0.08 -0.21 -0.21 -0.04 2.15 1.77 2nloA1 GLN 277 HB3 0.07 0.04 0.02 -0.04 2.02 2.11 2nloA1 GLN 277 HG2 0.08 -0.11 -0.05 -0.04 2.40 2.29 2nloA1 GLN 277 HG3 0.03 0.23 0.03 -0.04 2.39 2.63 2nloA1 GLN 277 HE21 0.14 -0.11 -0.05 -0.04 6.97 6.91 2nloA1 GLN 277 HE22 0.07 0.32 0.08 -0.04 7.69 8.13 2nloA1 ALA 278 H -0.00 0.35 -0.42 -0.55 8.40 7.79 2nloA1 ALA 278 HA 0.21 0.01 0.48 -0.75 4.34 4.29 2nloA1 ALA 278 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 2nloA1 VAL 279 H -0.07 0.55 0.00 -0.55 8.24 8.17 2nloA1 VAL 279 HA -0.05 0.03 0.40 -0.75 4.13 3.75 2nloA1 VAL 279 HB 0.06 0.06 0.14 -0.04 2.12 2.34 2nloA1 VAL 279 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 2nloA1 VAL 279 HG23 -0.16 0.04 -0.10 -0.04 0.95 0.69 2nloA1 ASP 280 H 0.03 0.64 -0.17 -0.55 8.40 8.36 2nloA1 ASP 280 HA 0.00 0.08 0.30 -0.75 4.63 4.25 2nloA1 ASP 280 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 2nloA1 ASP 280 HB3 -0.03 -0.07 -0.02 -0.04 2.70 2.54 2nloA1 ALA 281 H 0.00 0.45 -0.25 -0.55 8.40 8.06 2nloA1 ALA 281 HA -0.37 -0.03 0.42 -0.75 4.34 3.61 2nloA1 ALA 281 HB3 -0.17 -0.01 0.07 -0.04 1.41 1.27 2nloA1 PHE 282 H 0.21 0.71 -0.18 -0.55 8.34 8.53 2nloA1 PHE 282 HA 0.35 -0.01 0.32 -0.75 4.62 4.53 2nloA1 PHE 282 HB2 -0.12 -0.00 0.06 -0.04 3.15 3.04 2nloA1 PHE 282 HB3 -0.03 0.10 0.11 -0.04 3.06 3.20 2nloA1 PHE 282 HD2 0.18 0.01 -0.19 -0.04 7.28 7.24 2nloA1 PHE 282 HE2 0.08 0.03 -0.18 -0.04 7.38 7.27 2nloA1 PHE 282 HZ 0.05 0.10 -0.23 -0.04 7.32 7.20 2nloA1 ARG 283 H 0.11 0.46 -0.19 -0.55 8.46 8.29 2nloA1 ARG 283 HA 0.03 0.26 0.47 -0.75 4.34 4.35 2nloA1 ARG 283 HB2 0.06 0.01 0.13 -0.04 1.90 2.07 2nloA1 ARG 283 HB3 -0.02 0.04 0.11 -0.04 1.80 1.89 2nloA1 ARG 283 HG2 -0.02 -0.04 -0.19 -0.04 1.67 1.37 2nloA1 ARG 283 HG3 0.03 0.14 -0.08 -0.04 1.67 1.72 2nloA1 ARG 283 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.06 2nloA1 ARG 283 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 2nloA1 LEU 284 H -0.16 0.42 -0.18 -0.55 8.37 7.90 2nloA1 LEU 284 HA -0.13 0.03 0.44 -0.75 4.35 3.93 2nloA1 LEU 284 HB2 -0.39 0.06 0.15 -0.04 1.64 1.42 2nloA1 LEU 284 HB3 -0.32 -0.05 -0.06 -0.04 1.64 1.17 2nloA1 LEU 284 HG -0.22 0.09 0.02 -0.04 1.64 1.48 2nloA1 LEU 284 HD13 -0.42 -0.05 -0.12 -0.04 0.93 0.29 2nloA1 LEU 284 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.35 2nloA1 PHE 285 H -0.21 0.61 -0.11 -0.55 8.34 8.08 2nloA1 PHE 285 HA -0.04 0.03 0.43 -0.75 4.62 4.29 2nloA1 PHE 285 HB2 -0.13 0.07 0.05 -0.04 3.15 3.09 2nloA1 PHE 285 HB3 -0.08 -0.02 -0.11 -0.04 3.06 2.81 2nloA1 PHE 285 HD2 0.08 0.04 -0.12 -0.04 7.28 7.24 2nloA1 PHE 285 HE2 -0.02 -0.03 -0.13 -0.04 7.38 7.16 2nloA1 PHE 285 HZ 0.05 -0.05 -0.40 -0.04 7.32 6.87 2nloA1 THR 286 H -0.11 0.27 -0.26 -0.55 8.28 7.64 2nloA1 THR 286 HA -0.07 0.25 0.79 -0.75 4.39 4.61 2nloA1 THR 286 HB -0.21 0.02 0.02 -0.04 4.32 4.12 2nloA1 THR 286 HG23 -0.55 -0.01 -0.12 -0.04 1.22 0.51 2nloA1 GLY 287 H -0.06 0.55 0.08 -0.55 8.43 8.45 2nloA1 GLY 287 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 2nloA1 GLY 287 HA3 -0.01 0.06 0.59 -0.51 4.01 4.14 2nloA1 LEU 288 H -0.06 0.02 -0.39 -0.55 8.37 7.39 2nloA1 LEU 288 HA 0.05 0.12 0.64 -0.75 4.35 4.41 2nloA1 LEU 288 HB2 0.20 -0.06 -0.15 -0.04 1.64 1.59 2nloA1 LEU 288 HB3 0.18 0.01 -0.10 -0.04 1.64 1.69 2nloA1 LEU 288 HG -0.01 0.10 -0.19 -0.04 1.64 1.50 2nloA1 LEU 288 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 2nloA1 LEU 288 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 2nloA1 GLU 289 H 0.07 0.16 0.08 -0.55 8.60 8.36 2nloA1 GLU 289 HA 0.07 0.15 0.71 -0.75 4.29 4.48 2nloA1 GLU 289 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2nloA1 GLU 289 HB3 0.04 -0.03 0.14 -0.04 1.99 2.09 2nloA1 GLU 289 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 2nloA1 GLU 289 HG3 0.02 0.08 -0.19 -0.04 2.34 2.21 2nloA1 PRO 290 HA -0.04 0.09 0.31 -0.51 4.44 4.29 2nloA1 PRO 290 HB2 -0.11 -0.07 -0.18 -0.04 2.28 1.87 2nloA1 PRO 290 HB3 -0.09 0.06 -0.03 -0.04 2.02 1.91 2nloA1 PRO 290 HG2 0.03 -0.09 -0.01 -0.04 2.03 1.93 2nloA1 PRO 290 HG3 0.13 0.25 0.09 -0.04 2.03 2.46 2nloA1 PRO 290 HD2 0.07 0.03 0.19 -0.04 3.68 3.93 2nloA1 PRO 290 HD3 0.19 0.40 0.21 -0.04 3.65 4.41 2nloA1 ASP 291 H -0.12 0.20 0.10 -0.55 8.40 8.03 2nloA1 ASP 291 HA -0.04 0.15 0.74 -0.75 4.63 4.73 2nloA1 ASP 291 HB2 -0.04 0.18 0.09 -0.04 2.71 2.90 2nloA1 ASP 291 HB3 -0.08 -0.02 0.19 -0.04 2.70 2.75 2nloA1 VAL 292 H -0.04 0.32 0.10 -0.55 8.24 8.06 2nloA1 VAL 292 HA -0.12 0.06 0.28 -0.75 4.13 3.59 2nloA1 VAL 292 HB -0.02 0.01 0.11 -0.04 2.12 2.17 2nloA1 VAL 292 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 2nloA1 VAL 292 HG23 0.03 0.05 0.00 -0.04 0.95 1.00 2nloA1 SER 293 H -0.05 0.15 -0.10 -0.55 8.46 7.92 2nloA1 SER 293 HA -0.06 0.08 0.35 -0.75 4.49 4.10 2nloA1 SER 293 HB2 -0.04 0.06 0.03 -0.04 3.95 3.97 2nloA1 SER 293 HB3 -0.04 0.04 0.08 -0.04 3.93 3.97 2nloA1 ARG 294 H -0.07 0.12 -0.36 -0.55 8.46 7.60 2nloA1 ARG 294 HA -0.05 0.09 0.48 -0.75 4.34 4.10 2nloA1 ARG 294 HB2 -0.09 0.09 0.11 -0.04 1.90 1.97 2nloA1 ARG 294 HB3 -0.08 0.04 -0.06 -0.04 1.80 1.65 2nloA1 ARG 294 HG2 -0.04 0.01 0.01 -0.04 1.67 1.60 2nloA1 ARG 294 HG3 -0.05 -0.06 0.01 -0.04 1.67 1.53 2nloA1 ARG 294 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 2nloA1 ARG 294 HD3 -0.04 0.04 0.00 -0.04 3.22 3.18 2nloA1 MET 295 H -0.13 0.44 -0.10 -0.55 8.47 8.14 2nloA1 MET 295 HA -0.12 0.07 0.47 -0.75 4.52 4.18 2nloA1 MET 295 HB2 -0.18 0.05 0.07 -0.04 2.15 2.05 2nloA1 MET 295 HB3 -0.18 -0.05 -0.00 -0.04 2.03 1.75 2nloA1 MET 295 HG2 -0.27 0.06 -0.02 -0.04 2.63 2.36 2nloA1 MET 295 HG3 -0.22 0.15 0.01 -0.04 2.56 2.45 2nloA1 MET 295 HE3 -0.39 0.04 -0.30 -0.04 2.10 1.41 2nloA1 ARG 296 H -0.12 0.65 -0.10 -0.55 8.46 8.34 2nloA1 ARG 296 HA -0.11 -0.02 0.49 -0.75 4.34 3.95 2nloA1 ARG 296 HB2 -0.16 -0.02 0.04 -0.04 1.90 1.72 2nloA1 ARG 296 HB3 -0.08 0.11 0.12 -0.04 1.80 1.91 2nloA1 ARG 296 HG2 -0.04 0.04 -0.21 -0.04 1.67 1.42 2nloA1 ARG 296 HG3 -0.09 -0.07 -0.01 -0.04 1.67 1.46 2nloA1 ARG 296 HD2 -0.07 0.00 -0.05 -0.04 3.22 3.06 2nloA1 ARG 296 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.09 2nloA1 GLU 297 H -0.04 0.54 -0.17 -0.55 8.60 8.38 2nloA1 GLU 297 HA -0.00 0.00 0.39 -0.75 4.29 3.93 2nloA1 GLU 297 HB2 -0.03 0.12 0.22 -0.04 2.09 2.35 2nloA1 GLU 297 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 2nloA1 GLU 297 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 2nloA1 GLU 297 HG3 -0.03 0.11 0.08 -0.04 2.34 2.46 2nloA1 THR 298 H -0.03 0.54 -0.16 -0.55 8.28 8.09 2nloA1 THR 298 HA -0.02 0.03 0.37 -0.75 4.39 4.02 2nloA1 THR 298 HB -0.03 0.06 0.12 -0.04 4.32 4.43 2nloA1 THR 298 HG23 -0.03 0.01 -0.33 -0.04 1.22 0.83 2nloA1 PHE 299 H 0.10 0.54 -0.18 -0.55 8.34 8.25 2nloA1 PHE 299 HA -0.08 -0.04 0.32 -0.75 4.62 4.06 2nloA1 PHE 299 HB2 -0.13 0.04 0.13 -0.04 3.15 3.15 2nloA1 PHE 299 HB3 -0.11 0.13 0.18 -0.04 3.06 3.22 2nloA1 PHE 299 HD2 -0.13 0.04 -0.16 -0.04 7.28 6.98 2nloA1 PHE 299 HE2 -0.30 -0.06 -0.07 -0.04 7.38 6.91 2nloA1 PHE 299 HZ -1.48 -0.06 -0.06 -0.04 7.32 5.68 2nloA1 LEU 300 H 0.11 0.54 -0.21 -0.55 8.37 8.27 2nloA1 LEU 300 HA 0.04 0.01 0.39 -0.75 4.35 4.03 2nloA1 LEU 300 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 2nloA1 LEU 300 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 2nloA1 LEU 300 HG 0.15 0.08 0.04 -0.04 1.64 1.87 2nloA1 LEU 300 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2nloA1 LEU 300 HD23 0.14 -0.03 0.00 -0.04 0.89 0.97 2nloA1 SER 301 H -0.02 0.40 -0.44 -0.55 8.46 7.85 2nloA1 SER 301 HA -0.02 0.03 0.45 -0.75 4.49 4.19 2nloA1 SER 301 HB2 -0.02 -0.11 0.11 -0.04 3.95 3.89 2nloA1 SER 301 HB3 -0.02 0.13 0.11 -0.04 3.93 4.10 2nloA1 LEU 302 H -0.11 0.33 -0.46 -0.55 8.37 7.59 2nloA1 LEU 302 HA -0.06 0.15 0.46 -0.75 4.35 4.14 2nloA1 LEU 302 HB2 -0.20 0.08 0.09 -0.04 1.64 1.57 2nloA1 LEU 302 HB3 -0.09 -0.05 0.04 -0.04 1.64 1.51 2nloA1 LEU 302 HG -0.09 0.23 -0.06 -0.04 1.64 1.67 2nloA1 LEU 302 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.73 2nloA1 LEU 302 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72