============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 11 1.000 30.405 12.132 29.087 -99.200 -91.000 TYR 18 0.840 27.383 1.249 27.359 -99.200 -91.000 TYR 23 0.840 27.370 -2.463 23.487 -99.200 -91.000 TRP 38 1.040 29.928 17.224 31.923 -99.200 -91.000 TRP6 38 1.020 30.660 17.263 29.646 -99.200 -91.000 PHE 41 1.000 35.121 14.059 27.954 -99.200 -91.000 PHE 42 1.000 34.124 21.316 31.295 -99.200 -91.000 PHE 45 1.000 37.403 18.681 27.448 -99.200 -91.000 PHE 47 1.000 38.395 27.062 32.747 -99.200 -91.000 TYR 58 0.840 41.008 13.264 28.066 -99.200 -91.000 PHE 61 1.000 35.902 9.492 30.913 -99.200 -91.000 PHE 62 1.000 39.751 6.738 29.040 -99.200 -91.000 PHE 76 1.000 43.675 -5.316 22.222 -99.200 -91.000 TRP 77 1.040 40.077 -1.511 15.693 -99.200 -91.000 TRP6 77 1.020 40.689 0.403 14.466 -99.200 -91.000 TYR 81 0.840 36.001 2.069 13.281 -99.200 -91.000 HIS 85 0.900 34.887 -1.191 15.073 -99.200 -91.000 TYR 87 0.840 35.007 -12.098 12.240 -99.200 -91.000 TYR 94 0.840 36.281 -11.960 17.831 -99.200 -91.000 TYR 104 0.840 26.865 3.861 22.647 -99.200 -91.000 TRP 111 1.040 37.213 16.269 23.880 -99.200 -91.000 TRP6 111 1.020 36.984 14.058 23.031 -99.200 -91.000 PHE 120 1.000 32.793 23.735 26.819 -99.200 -91.000 PHE 128 1.000 42.257 18.810 18.205 -99.200 -91.000 PHE 139 1.000 38.736 9.955 25.151 -99.200 -91.000 TRP 140 1.040 39.779 8.524 20.604 -99.200 -91.000 TRP6 140 1.020 37.993 7.125 21.300 -99.200 -91.000 TYR 147 0.840 39.303 -2.803 24.518 -99.200 -91.000 HIS 149 0.900 46.288 -2.969 33.702 -99.200 -91.000 TYR 157 0.840 47.066 -6.169 15.875 -99.200 -91.000 TYR 169 0.840 54.094 -4.762 15.722 -99.200 -91.000 PHE 174 1.000 46.404 5.567 19.053 -99.200 -91.000 PHE 175 1.000 48.610 -5.034 18.932 -99.200 -91.000 TYR 178 0.840 49.307 4.948 23.303 -99.200 -91.000 HIS 196 0.900 46.319 -11.613 2.545 -99.200 -91.000 HIS 222 0.900 57.823 -15.270 29.252 -99.200 -91.000 PHE 223 1.000 50.890 -11.877 26.731 -99.200 -91.000 PHE 225 1.000 51.745 -14.519 16.427 -99.200 -91.000 PHE 236 1.000 31.975 -17.954 3.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r16A1 ILE 1 HA 0.02 -0.10 0.18 -0.75 4.18 3.53 1r16A1 ILE 1 HB 0.05 -0.08 0.02 -0.04 1.89 1.83 1r16A1 ILE 1 HG12 0.08 0.16 -0.33 -0.04 1.49 1.36 1r16A1 ILE 1 HG13 0.05 -0.08 0.03 -0.04 1.21 1.16 1r16A1 ILE 1 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.81 1r16A1 ILE 1 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1r16A1 VAL 2 H 0.03 0.05 0.06 -0.55 8.24 7.84 1r16A1 VAL 2 HA 0.03 0.21 0.59 -0.75 4.13 4.22 1r16A1 VAL 2 HB 0.03 -0.06 0.10 -0.04 2.12 2.16 1r16A1 VAL 2 HG13 0.03 0.07 -0.03 -0.04 0.97 1.00 1r16A1 VAL 2 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1r16A1 PRO 3 HA 0.13 0.05 0.41 -0.51 4.44 4.51 1r16A1 PRO 3 HB2 0.18 0.08 -0.05 -0.04 2.28 2.45 1r16A1 PRO 3 HB3 0.16 -0.04 -0.14 -0.04 2.02 1.96 1r16A1 PRO 3 HG2 0.07 0.10 -0.61 -0.04 2.03 1.56 1r16A1 PRO 3 HG3 0.07 -0.03 -0.42 -0.04 2.03 1.61 1r16A1 PRO 3 HD2 0.04 0.24 -0.31 -0.04 3.68 3.61 1r16A1 PRO 3 HD3 0.05 0.18 -0.16 -0.04 3.65 3.68 1r16A1 THR 4 H 0.19 0.53 0.31 -0.55 8.28 8.76 1r16A1 THR 4 HA 0.10 0.03 0.46 -0.75 4.39 4.22 1r16A1 THR 4 HB 0.20 -0.03 0.14 -0.04 4.32 4.60 1r16A1 THR 4 HG23 0.10 0.06 -0.09 -0.04 1.22 1.25 1r16A1 ARG 5 H 0.07 0.09 0.18 -0.55 8.46 8.25 1r16A1 ARG 5 HA 0.08 0.13 0.46 -0.75 4.34 4.25 1r16A1 ARG 5 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 1r16A1 ARG 5 HB3 0.04 -0.06 0.07 -0.04 1.80 1.81 1r16A1 ARG 5 HG2 0.04 0.07 0.09 -0.04 1.67 1.82 1r16A1 ARG 5 HG3 0.04 0.09 0.10 -0.04 1.67 1.86 1r16A1 ARG 5 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 1r16A1 ARG 5 HD3 0.02 0.02 0.04 -0.04 3.22 3.27 1r16A1 GLU 6 H 0.07 0.15 0.18 -0.55 8.60 8.46 1r16A1 GLU 6 HA 0.04 -0.01 0.38 -0.75 4.29 3.94 1r16A1 GLU 6 HB2 0.02 0.20 -0.13 -0.04 2.09 2.14 1r16A1 GLU 6 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.00 1r16A1 GLU 6 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1r16A1 GLU 6 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.14 1r16A1 LEU 7 H 0.18 0.17 -0.15 -0.55 8.37 8.03 1r16A1 LEU 7 HA 0.13 0.16 0.24 -0.75 4.35 4.12 1r16A1 LEU 7 HB2 0.33 0.21 0.04 -0.04 1.64 2.18 1r16A1 LEU 7 HB3 0.38 -0.11 0.06 -0.04 1.64 1.92 1r16A1 LEU 7 HG 0.47 -0.04 -0.29 -0.04 1.64 1.74 1r16A1 LEU 7 HD13 0.18 0.03 -0.07 -0.04 0.93 1.02 1r16A1 LEU 7 HD23 0.51 0.01 -0.08 -0.04 0.89 1.28 1r16A1 GLU 8 H -0.20 0.09 -0.14 -0.55 8.60 7.80 1r16A1 GLU 8 HA -1.81 0.09 0.38 -0.75 4.29 2.19 1r16A1 GLU 8 HB2 -1.07 0.04 0.06 -0.04 2.09 1.08 1r16A1 GLU 8 HB3 -0.54 -0.04 0.03 -0.04 1.99 1.40 1r16A1 GLU 8 HG2 -0.84 -0.00 -0.21 -0.04 2.34 1.24 1r16A1 GLU 8 HG3 -2.67 0.00 0.02 -0.04 2.34 -0.35 1r16A1 ASN 9 H -0.20 0.08 -0.22 -0.55 8.53 7.64 1r16A1 ASN 9 HA -0.15 0.01 0.44 -0.75 4.76 4.31 1r16A1 ASN 9 HB2 -0.06 0.15 0.12 -0.04 2.88 3.05 1r16A1 ASN 9 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 1r16A1 ASN 9 HD21 -0.05 0.00 0.01 -0.04 7.03 6.96 1r16A1 ASN 9 HD22 -0.04 0.03 0.03 -0.04 7.74 7.73 1r16A1 VAL 10 H -0.03 0.57 -0.08 -0.55 8.24 8.16 1r16A1 VAL 10 HA 0.01 0.00 0.49 -0.75 4.13 3.87 1r16A1 VAL 10 HB 0.05 0.07 0.12 -0.04 2.12 2.32 1r16A1 VAL 10 HG13 0.03 0.01 -0.08 -0.04 0.97 0.88 1r16A1 VAL 10 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 1r16A1 PHE 11 H 0.08 0.58 -0.11 -0.55 8.34 8.34 1r16A1 PHE 11 HA -0.04 0.11 0.38 -0.75 4.62 4.32 1r16A1 PHE 11 HB2 0.03 0.05 0.06 -0.04 3.15 3.25 1r16A1 PHE 11 HB3 -0.10 0.02 0.19 -0.04 3.06 3.13 1r16A1 PHE 11 HD2 -0.21 0.03 -0.23 -0.04 7.28 6.83 1r16A1 PHE 11 HE2 -0.42 -0.00 -0.12 -0.04 7.38 6.80 1r16A1 PHE 11 HZ 0.16 0.02 -0.29 -0.04 7.32 7.18 1r16A1 LEU 12 H 0.08 0.62 -0.02 -0.55 8.37 8.50 1r16A1 LEU 12 HA 0.18 -0.02 0.34 -0.75 4.35 4.10 1r16A1 LEU 12 HB2 -0.05 0.10 0.13 -0.04 1.64 1.77 1r16A1 LEU 12 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 1r16A1 LEU 12 HG -0.24 0.13 0.06 -0.04 1.64 1.56 1r16A1 LEU 12 HD13 -0.20 -0.02 -0.07 -0.04 0.93 0.60 1r16A1 LEU 12 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.88 1r16A1 GLY 13 H 0.01 0.59 -0.19 -0.55 8.43 8.29 1r16A1 GLY 13 HA2 0.02 -0.03 0.46 -0.51 4.01 3.96 1r16A1 GLY 13 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 1r16A1 ARG 14 H 0.02 0.75 0.03 -0.55 8.46 8.71 1r16A1 ARG 14 HA 0.17 -0.01 0.50 -0.75 4.34 4.25 1r16A1 ARG 14 HB2 -0.03 0.13 0.18 -0.04 1.90 2.14 1r16A1 ARG 14 HB3 0.16 -0.03 -0.05 -0.04 1.80 1.84 1r16A1 ARG 14 HG2 -0.02 -0.08 0.04 -0.04 1.67 1.58 1r16A1 ARG 14 HG3 0.00 -0.04 0.09 -0.04 1.67 1.69 1r16A1 ARG 14 HD2 -0.06 0.05 0.06 -0.04 3.22 3.23 1r16A1 ARG 14 HD3 -0.17 0.19 0.10 -0.04 3.22 3.30 1r16A1 CYS 15 H -0.04 0.55 -0.20 -0.55 8.50 8.27 1r16A1 CYS 15 HA -0.02 0.05 0.41 -0.75 4.58 4.27 1r16A1 CYS 15 HB2 -0.26 0.09 0.10 -0.04 2.97 2.87 1r16A1 CYS 15 HB3 0.01 0.03 0.18 -0.04 2.97 3.15 1r16A1 LYS 16 H 0.05 0.54 -0.08 -0.55 8.42 8.37 1r16A1 LYS 16 HA 0.06 -0.00 0.47 -0.75 4.32 4.08 1r16A1 LYS 16 HB2 0.04 -0.05 0.14 -0.04 1.87 1.95 1r16A1 LYS 16 HB3 0.04 0.11 0.19 -0.04 1.79 2.09 1r16A1 LYS 16 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.41 1r16A1 LYS 16 HG3 0.03 0.03 -0.19 -0.04 1.46 1.28 1r16A1 LYS 16 HD2 0.02 0.01 0.02 -0.04 1.69 1.71 1r16A1 LYS 16 HD3 0.04 -0.01 0.12 -0.04 1.68 1.78 1r16A1 LYS 16 HE2 0.03 -0.02 0.04 -0.04 2.99 3.01 1r16A1 LYS 16 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1r16A1 ASP 17 H 0.08 0.57 -0.09 -0.55 8.40 8.41 1r16A1 ASP 17 HA 0.04 -0.02 0.40 -0.75 4.63 4.29 1r16A1 ASP 17 HB2 0.08 0.03 0.13 -0.04 2.71 2.91 1r16A1 ASP 17 HB3 0.17 0.11 0.17 -0.04 2.70 3.11 1r16A1 TYR 18 H 0.18 0.61 -0.20 -0.55 8.29 8.33 1r16A1 TYR 18 HA -0.17 -0.05 0.35 -0.75 4.56 3.93 1r16A1 TYR 18 HB2 -0.15 0.07 0.09 -0.04 3.06 3.03 1r16A1 TYR 18 HB3 -0.04 0.05 0.16 -0.04 2.98 3.11 1r16A1 TYR 18 HD2 -0.48 -0.01 -0.21 -0.04 7.15 6.41 1r16A1 TYR 18 HE2 -0.09 0.10 -0.17 -0.04 6.85 6.65 1r16A1 GLU 19 H 0.16 0.48 -0.08 -0.55 8.60 8.62 1r16A1 GLU 19 HA 0.16 0.01 0.35 -0.75 4.29 4.06 1r16A1 GLU 19 HB2 0.09 0.01 0.18 -0.04 2.09 2.33 1r16A1 GLU 19 HB3 0.06 0.03 0.25 -0.04 1.99 2.29 1r16A1 GLU 19 HG2 0.04 0.05 -0.24 -0.04 2.34 2.15 1r16A1 GLU 19 HG3 0.06 -0.00 0.05 -0.04 2.34 2.41 1r16A1 ILE 20 H 0.03 0.43 -0.08 -0.55 8.25 8.07 1r16A1 ILE 20 HA -0.00 0.10 0.67 -0.75 4.18 4.19 1r16A1 ILE 20 HB -0.00 0.05 0.08 -0.04 1.89 1.98 1r16A1 ILE 20 HG12 0.02 0.10 0.11 -0.04 1.49 1.68 1r16A1 ILE 20 HG13 0.01 -0.08 0.03 -0.04 1.21 1.14 1r16A1 ILE 20 HG23 -0.01 -0.03 0.02 -0.04 0.93 0.87 1r16A1 ILE 20 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1r16A1 THR 21 H -0.07 0.50 -0.04 -0.55 8.28 8.13 1r16A1 THR 21 HA -0.08 0.27 1.36 -0.75 4.39 5.18 1r16A1 THR 21 HB -0.07 -0.08 0.11 -0.04 4.32 4.24 1r16A1 THR 21 HG23 -0.03 -0.00 -0.15 -0.04 1.22 1.00 1r16A1 ARG 22 H -0.28 0.57 0.21 -0.55 8.46 8.41 1r16A1 ARG 22 HA -0.41 0.10 1.07 -0.75 4.34 4.35 1r16A1 ARG 22 HB2 -0.93 0.06 0.10 -0.04 1.90 1.09 1r16A1 ARG 22 HB3 -0.76 -0.03 0.03 -0.04 1.80 1.00 1r16A1 ARG 22 HG2 -0.23 0.10 -0.23 -0.04 1.67 1.27 1r16A1 ARG 22 HG3 -0.40 -0.02 -0.13 -0.04 1.67 1.08 1r16A1 ARG 22 HD2 -0.26 -0.02 -0.03 -0.04 3.22 2.87 1r16A1 ARG 22 HD3 -0.21 0.10 -0.23 -0.04 3.22 2.84 1r16A1 TYR 23 H -0.64 0.14 0.18 -0.55 8.29 7.42 1r16A1 TYR 23 HA -0.11 0.02 0.35 -0.75 4.56 4.07 1r16A1 TYR 23 HB2 -0.30 0.27 -0.04 -0.04 3.06 2.95 1r16A1 TYR 23 HB3 -0.07 -0.09 0.21 -0.04 2.98 2.98 1r16A1 TYR 23 HD2 -0.50 0.05 -0.16 -0.04 7.15 6.50 1r16A1 TYR 23 HE2 -0.11 -0.06 -0.17 -0.04 6.85 6.47 1r16A1 LEU 24 H -0.13 0.08 -0.36 -0.55 8.37 7.41 1r16A1 LEU 24 HA -0.04 0.23 0.23 -0.75 4.35 4.02 1r16A1 LEU 24 HB2 -0.06 -0.10 -0.01 -0.04 1.64 1.43 1r16A1 LEU 24 HB3 -0.04 -0.00 -0.05 -0.04 1.64 1.50 1r16A1 LEU 24 HG -0.12 -0.06 -0.45 -0.04 1.64 0.97 1r16A1 LEU 24 HD13 -0.05 0.05 0.04 -0.04 0.93 0.92 1r16A1 LEU 24 HD23 -0.05 0.04 -0.16 -0.04 0.89 0.68 1r16A1 ASP 25 H -0.03 0.01 -0.23 -0.55 8.40 7.60 1r16A1 ASP 25 HA -0.00 0.26 0.86 -0.75 4.63 5.00 1r16A1 ASP 25 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1r16A1 ASP 25 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 1r16A1 ILE 26 H 0.04 0.34 -0.41 -0.55 8.25 7.67 1r16A1 ILE 26 HA 0.03 0.19 0.92 -0.75 4.18 4.57 1r16A1 ILE 26 HB 0.18 -0.04 0.10 -0.04 1.89 2.08 1r16A1 ILE 26 HG12 0.03 0.11 -0.20 -0.04 1.49 1.38 1r16A1 ILE 26 HG13 0.03 -0.26 -0.29 -0.04 1.21 0.64 1r16A1 ILE 26 HG23 0.08 0.00 -0.07 -0.04 0.93 0.90 1r16A1 ILE 26 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 1r16A1 LEU 27 H 0.08 0.67 0.24 -0.55 8.37 8.82 1r16A1 LEU 27 HA 0.05 0.20 0.97 -0.75 4.35 4.81 1r16A1 LEU 27 HB2 0.10 0.01 0.09 -0.04 1.64 1.80 1r16A1 LEU 27 HB3 0.09 0.06 0.06 -0.04 1.64 1.81 1r16A1 LEU 27 HG 0.02 -0.10 -0.29 -0.04 1.64 1.23 1r16A1 LEU 27 HD13 -0.12 -0.05 -0.09 -0.04 0.93 0.62 1r16A1 LEU 27 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 1r16A1 PRO 28 HA 0.04 0.05 0.51 -0.51 4.44 4.53 1r16A1 PRO 28 HB2 0.04 0.08 0.08 -0.04 2.28 2.43 1r16A1 PRO 28 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1r16A1 PRO 28 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 1r16A1 PRO 28 HG3 0.03 -0.05 0.15 -0.04 2.03 2.11 1r16A1 PRO 28 HD2 0.05 0.13 0.27 -0.04 3.68 4.09 1r16A1 PRO 28 HD3 0.03 0.11 0.16 -0.04 3.65 3.92 1r16A1 ARG 29 H 0.05 0.03 0.17 -0.55 8.46 8.15 1r16A1 ARG 29 HA 0.11 0.13 0.55 -0.75 4.34 4.37 1r16A1 ARG 29 HB2 0.04 -0.08 0.03 -0.04 1.90 1.85 1r16A1 ARG 29 HB3 0.06 0.03 0.10 -0.04 1.80 1.94 1r16A1 ARG 29 HG2 0.04 -0.04 0.12 -0.04 1.67 1.74 1r16A1 ARG 29 HG3 0.03 -0.04 0.07 -0.04 1.67 1.68 1r16A1 ARG 29 HD2 0.03 0.10 0.09 -0.04 3.22 3.40 1r16A1 ARG 29 HD3 0.08 -0.06 0.11 -0.04 3.22 3.31 1r16A1 VAL 30 H 0.06 0.11 0.15 -0.55 8.24 8.01 1r16A1 VAL 30 HA 0.02 0.17 0.76 -0.75 4.13 4.33 1r16A1 VAL 30 HB 0.00 -0.04 0.11 -0.04 2.12 2.14 1r16A1 VAL 30 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.88 1r16A1 VAL 30 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 1r16A1 ARG 31 H 0.02 0.18 0.14 -0.55 8.46 8.24 1r16A1 ARG 31 HA 0.03 0.08 0.43 -0.75 4.34 4.13 1r16A1 ARG 31 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 1r16A1 ARG 31 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1r16A1 ARG 31 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.54 1r16A1 ARG 31 HG3 0.02 0.01 0.05 -0.04 1.67 1.70 1r16A1 ARG 31 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1r16A1 ARG 31 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1r16A1 SER 32 H 0.02 0.14 -0.03 -0.55 8.46 8.04 1r16A1 SER 32 HA 0.04 -0.00 0.45 -0.75 4.49 4.22 1r16A1 SER 32 HB2 0.04 0.06 -0.05 -0.04 3.95 3.96 1r16A1 SER 32 HB3 0.06 -0.10 -0.05 -0.04 3.93 3.80 1r16A1 ASP 33 H 0.06 0.03 0.17 -0.55 8.40 8.11 1r16A1 ASP 33 HA 0.06 0.29 0.53 -0.75 4.63 4.75 1r16A1 ASP 33 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 1r16A1 ASP 33 HB3 0.05 0.10 0.16 -0.04 2.70 2.97 1r16A1 CYS 34 H 0.08 0.23 0.15 -0.55 8.50 8.41 1r16A1 CYS 34 HA 0.18 0.12 0.27 -0.75 4.58 4.40 1r16A1 CYS 34 HB2 0.10 -0.02 0.13 -0.04 2.97 3.14 1r16A1 CYS 34 HB3 0.16 0.01 0.07 -0.04 2.97 3.17 1r16A1 SER 35 H 0.11 0.11 -0.21 -0.55 8.46 7.92 1r16A1 SER 35 HA 0.21 0.09 0.42 -0.75 4.49 4.45 1r16A1 SER 35 HB2 0.10 0.04 0.03 -0.04 3.95 4.07 1r16A1 SER 35 HB3 0.08 0.03 0.06 -0.04 3.93 4.06 1r16A1 ALA 36 H 0.12 0.20 -0.29 -0.55 8.40 7.89 1r16A1 ALA 36 HA 0.09 0.07 0.45 -0.75 4.34 4.20 1r16A1 ALA 36 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 1r16A1 LEU 37 H 0.20 0.50 -0.17 -0.55 8.37 8.35 1r16A1 LEU 37 HA 0.26 0.05 0.33 -0.75 4.35 4.23 1r16A1 LEU 37 HB2 0.42 0.08 0.03 -0.04 1.64 2.13 1r16A1 LEU 37 HB3 0.55 -0.02 -0.08 -0.04 1.64 2.05 1r16A1 LEU 37 HG 0.13 0.01 -0.22 -0.04 1.64 1.51 1r16A1 LEU 37 HD13 0.06 0.00 -0.17 -0.04 0.93 0.79 1r16A1 LEU 37 HD23 0.03 0.01 -0.17 -0.04 0.89 0.73 1r16A1 TRP 38 H 0.41 0.50 -0.21 -0.55 7.97 8.13 1r16A1 TRP 38 HA -0.62 0.02 0.42 -0.75 4.62 3.68 1r16A1 TRP 38 HB2 -0.13 0.02 0.07 -0.04 3.23 3.14 1r16A1 TRP 38 HB3 -0.05 0.08 0.14 -0.04 3.23 3.36 1r16A1 TRP 38 HD1 -0.16 0.05 -0.13 -0.04 7.22 6.94 1r16A1 TRP 38 HE1 -0.56 0.02 -0.07 -0.04 10.20 9.55 1r16A1 TRP 38 HE3 -1.89 0.04 -0.01 -0.04 7.59 5.69 1r16A1 TRP 38 HZ2 -0.83 0.03 -0.04 -0.04 7.44 6.56 1r16A1 TRP 38 HZ3 -0.28 0.07 -0.17 -0.04 7.13 6.71 1r16A1 TRP 38 HH2 -0.03 -0.01 -0.13 -0.04 7.19 6.97 1r16A1 LYS 39 H 0.11 0.49 -0.14 -0.55 8.42 8.32 1r16A1 LYS 39 HA -0.19 -0.01 0.37 -0.75 4.32 3.73 1r16A1 LYS 39 HB2 0.04 0.12 0.14 -0.04 1.87 2.13 1r16A1 LYS 39 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 1r16A1 LYS 39 HG2 0.08 -0.06 0.05 -0.04 1.46 1.49 1r16A1 LYS 39 HG3 0.12 0.27 0.14 -0.04 1.46 1.95 1r16A1 LYS 39 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 1r16A1 LYS 39 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1r16A1 LYS 39 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1r16A1 LYS 39 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.97 1r16A1 ASP 40 H 0.03 0.52 -0.21 -0.55 8.40 8.19 1r16A1 ASP 40 HA -0.03 0.04 0.51 -0.75 4.63 4.40 1r16A1 ASP 40 HB2 0.25 0.13 0.12 -0.04 2.71 3.17 1r16A1 ASP 40 HB3 0.20 -0.11 -0.10 -0.04 2.70 2.65 1r16A1 PHE 41 H -0.07 0.64 -0.08 -0.55 8.34 8.29 1r16A1 PHE 41 HA -0.52 -0.02 0.43 -0.75 4.62 3.75 1r16A1 PHE 41 HB2 -0.92 0.04 0.08 -0.04 3.15 2.31 1r16A1 PHE 41 HB3 -1.00 0.06 0.18 -0.04 3.06 2.26 1r16A1 PHE 41 HD2 -1.23 -0.01 -0.07 -0.04 7.28 5.93 1r16A1 PHE 41 HE2 -0.80 -0.03 -0.12 -0.04 7.38 6.39 1r16A1 PHE 41 HZ -3.05 -0.01 -0.13 -0.04 7.32 4.09 1r16A1 PHE 42 H -0.76 0.66 -0.08 -0.55 8.34 7.61 1r16A1 PHE 42 HA -1.29 -0.03 0.25 -0.75 4.62 2.79 1r16A1 PHE 42 HB2 -1.97 -0.02 0.06 -0.04 3.15 1.19 1r16A1 PHE 42 HB3 -0.82 0.08 0.07 -0.04 3.06 2.35 1r16A1 PHE 42 HD2 -0.59 -0.00 -0.07 -0.04 7.28 6.58 1r16A1 PHE 42 HE2 -0.70 -0.02 -0.05 -0.04 7.38 6.57 1r16A1 PHE 42 HZ -0.31 0.18 -0.00 -0.04 7.32 7.14 1r16A1 LYS 43 H -0.37 0.44 -0.26 -0.55 8.42 7.67 1r16A1 LYS 43 HA -0.38 0.01 0.39 -0.75 4.32 3.58 1r16A1 LYS 43 HB2 -0.15 0.02 0.13 -0.04 1.87 1.83 1r16A1 LYS 43 HB3 -0.17 0.07 0.15 -0.04 1.79 1.80 1r16A1 LYS 43 HG2 -0.14 0.03 -0.10 -0.04 1.46 1.21 1r16A1 LYS 43 HG3 -0.13 -0.03 0.04 -0.04 1.46 1.30 1r16A1 LYS 43 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1r16A1 LYS 43 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 1r16A1 LYS 43 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.88 1r16A1 LYS 43 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 1r16A1 ALA 44 H -0.37 0.37 -0.25 -0.55 8.40 7.60 1r16A1 ALA 44 HA -0.27 0.05 0.34 -0.75 4.34 3.70 1r16A1 ALA 44 HB3 -0.46 -0.03 0.04 -0.04 1.41 0.92 1r16A1 PHE 45 H -0.69 0.21 -0.19 -0.55 8.34 7.12 1r16A1 PHE 45 HA -0.30 0.26 1.11 -0.75 4.62 4.94 1r16A1 PHE 45 HB2 -0.03 -0.09 0.06 -0.04 3.15 3.05 1r16A1 PHE 45 HB3 -0.22 -0.05 -0.10 -0.04 3.06 2.65 1r16A1 PHE 45 HD2 -0.40 0.00 -0.16 -0.04 7.28 6.69 1r16A1 PHE 45 HE2 -0.62 -0.03 -0.25 -0.04 7.38 6.44 1r16A1 PHE 45 HZ 0.01 -0.08 -0.12 -0.04 7.32 7.10 1r16A1 SER 46 H -1.18 0.47 0.05 -0.55 8.46 7.26 1r16A1 SER 46 HA -0.68 0.08 0.49 -0.75 4.49 3.63 1r16A1 SER 46 HB2 -1.00 -0.07 0.13 -0.04 3.95 2.97 1r16A1 SER 46 HB3 -2.46 -0.09 0.11 -0.04 3.93 1.45 1r16A1 PHE 47 H -0.58 0.36 0.45 -0.55 8.34 8.02 1r16A1 PHE 47 HA -0.04 0.20 0.46 -0.75 4.62 4.49 1r16A1 PHE 47 HB2 -0.16 0.16 -0.28 -0.04 3.15 2.83 1r16A1 PHE 47 HB3 -0.07 -0.06 0.23 -0.04 3.06 3.11 1r16A1 PHE 47 HD2 -0.09 0.12 -0.05 -0.04 7.28 7.22 1r16A1 PHE 47 HE2 0.05 -0.06 -0.17 -0.04 7.38 7.17 1r16A1 PHE 47 HZ 0.08 -0.12 -0.20 -0.04 7.32 7.04 1r16A1 LYS 48 H -0.04 0.24 -0.22 -0.55 8.42 7.84 1r16A1 LYS 48 HA 0.02 0.06 0.61 -0.75 4.32 4.25 1r16A1 LYS 48 HB2 -0.01 0.10 -0.15 -0.04 1.87 1.77 1r16A1 LYS 48 HB3 0.00 -0.07 -0.09 -0.04 1.79 1.59 1r16A1 LYS 48 HG2 -0.02 -0.06 -0.09 -0.04 1.46 1.25 1r16A1 LYS 48 HG3 -0.06 0.28 -0.65 -0.04 1.46 0.99 1r16A1 LYS 48 HD2 -0.10 0.06 -0.08 -0.04 1.69 1.52 1r16A1 LYS 48 HD3 -0.05 -0.13 -0.07 -0.04 1.68 1.38 1r16A1 LYS 48 HE2 -0.07 -0.13 -0.05 -0.04 2.99 2.70 1r16A1 LYS 48 HE3 -0.14 0.17 -0.13 -0.04 2.99 2.85 1r16A1 ASN 49 H 0.02 0.13 0.04 -0.55 8.53 8.18 1r16A1 ASN 49 HA 0.03 0.10 0.45 -0.75 4.76 4.60 1r16A1 ASN 49 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 1r16A1 ASN 49 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1r16A1 ASN 49 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1r16A1 ASN 49 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1r16A1 PRO 50 HA 0.11 0.11 0.36 -0.51 4.44 4.51 1r16A1 PRO 50 HB2 0.24 0.03 0.03 -0.04 2.28 2.55 1r16A1 PRO 50 HB3 0.22 0.02 0.20 -0.04 2.02 2.42 1r16A1 PRO 50 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 1r16A1 PRO 50 HG3 0.01 0.11 0.14 -0.04 2.03 2.25 1r16A1 PRO 50 HD2 0.02 -0.02 0.26 -0.04 3.68 3.91 1r16A1 PRO 50 HD3 0.07 0.46 0.26 -0.04 3.65 4.40 1r16A1 CYS 51 H 0.04 0.08 -0.27 -0.55 8.50 7.81 1r16A1 CYS 51 HA 0.07 0.10 0.49 -0.75 4.58 4.49 1r16A1 CYS 51 HB2 0.03 -0.03 0.02 -0.04 2.97 2.95 1r16A1 CYS 51 HB3 0.03 0.03 0.13 -0.04 2.97 3.12 1r16A1 ASP 52 H 0.04 0.53 -0.47 -0.55 8.40 7.95 1r16A1 ASP 52 HA 0.03 0.12 0.73 -0.75 4.63 4.75 1r16A1 ASP 52 HB2 0.02 0.13 0.05 -0.04 2.71 2.88 1r16A1 ASP 52 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 1r16A1 LEU 53 H 0.06 0.35 -0.16 -0.55 8.37 8.08 1r16A1 LEU 53 HA 0.02 0.08 0.52 -0.75 4.35 4.22 1r16A1 LEU 53 HB2 0.09 0.03 0.15 -0.04 1.64 1.87 1r16A1 LEU 53 HB3 0.09 -0.07 0.13 -0.04 1.64 1.75 1r16A1 LEU 53 HG 0.08 0.05 0.10 -0.04 1.64 1.83 1r16A1 LEU 53 HD13 0.16 -0.02 0.04 -0.04 0.93 1.07 1r16A1 LEU 53 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1r16A1 ASP 54 H 0.03 0.13 0.25 -0.55 8.40 8.26 1r16A1 ASP 54 HA 0.05 0.30 0.43 -0.75 4.63 4.67 1r16A1 ASP 54 HB2 0.03 -0.11 0.16 -0.04 2.71 2.75 1r16A1 ASP 54 HB3 0.03 0.20 -0.17 -0.04 2.70 2.72 1r16A1 LEU 55 H 0.04 0.17 0.14 -0.55 8.37 8.17 1r16A1 LEU 55 HA 0.03 0.14 0.37 -0.75 4.35 4.13 1r16A1 LEU 55 HB2 0.04 0.00 0.12 -0.04 1.64 1.76 1r16A1 LEU 55 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 1r16A1 LEU 55 HG -0.02 0.00 0.02 -0.04 1.64 1.60 1r16A1 LEU 55 HD13 -0.16 0.02 -0.09 -0.04 0.93 0.66 1r16A1 LEU 55 HD23 0.06 0.02 -0.04 -0.04 0.89 0.88 1r16A1 GLY 56 H 0.03 0.04 -0.40 -0.55 8.43 7.55 1r16A1 GLY 56 HA2 0.04 0.17 0.67 -0.51 4.01 4.38 1r16A1 GLY 56 HA3 0.02 0.04 0.29 -0.51 4.01 3.86 1r16A1 SER 57 H 0.05 0.47 -0.12 -0.55 8.46 8.32 1r16A1 SER 57 HA -0.06 0.09 0.31 -0.75 4.49 4.08 1r16A1 SER 57 HB2 -0.05 -0.00 0.10 -0.04 3.95 3.96 1r16A1 SER 57 HB3 -0.26 0.25 0.06 -0.04 3.93 3.93 1r16A1 TYR 58 H 0.28 0.21 -0.23 -0.55 8.29 7.99 1r16A1 TYR 58 HA 0.16 0.18 0.78 -0.75 4.56 4.92 1r16A1 TYR 58 HB2 0.35 0.10 0.00 -0.04 3.06 3.48 1r16A1 TYR 58 HB3 0.45 -0.07 0.11 -0.04 2.98 3.43 1r16A1 TYR 58 HD2 0.15 0.03 -0.14 -0.04 7.15 7.16 1r16A1 TYR 58 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.67 1r16A1 LYS 59 H 0.15 0.49 -0.39 -0.55 8.42 8.12 1r16A1 LYS 59 HA 0.20 0.06 0.38 -0.75 4.32 4.20 1r16A1 LYS 59 HB2 0.07 0.02 0.17 -0.04 1.87 2.09 1r16A1 LYS 59 HB3 0.06 0.05 0.13 -0.04 1.79 2.00 1r16A1 LYS 59 HG2 0.05 -0.02 -0.15 -0.04 1.46 1.30 1r16A1 LYS 59 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 1r16A1 LYS 59 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1r16A1 LYS 59 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1r16A1 LYS 59 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1r16A1 LYS 59 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1r16A1 ASP 60 H 0.10 0.22 -0.15 -0.55 8.40 8.02 1r16A1 ASP 60 HA 0.06 0.10 0.41 -0.75 4.63 4.45 1r16A1 ASP 60 HB2 0.05 0.05 0.05 -0.04 2.71 2.82 1r16A1 ASP 60 HB3 0.05 0.00 -0.01 -0.04 2.70 2.70 1r16A1 PHE 61 H 0.25 0.17 -0.27 -0.55 8.34 7.93 1r16A1 PHE 61 HA 0.00 0.02 0.40 -0.75 4.62 4.29 1r16A1 PHE 61 HB2 0.06 0.05 -0.17 -0.04 3.15 3.05 1r16A1 PHE 61 HB3 0.05 0.13 0.08 -0.04 3.06 3.28 1r16A1 PHE 61 HD2 -0.44 0.02 -0.05 -0.04 7.28 6.77 1r16A1 PHE 61 HE2 -0.15 -0.01 -0.09 -0.04 7.38 7.08 1r16A1 PHE 61 HZ -0.12 0.00 -0.07 -0.04 7.32 7.09 1r16A1 PHE 62 H 0.18 0.55 -0.12 -0.55 8.34 8.40 1r16A1 PHE 62 HA -0.41 -0.01 0.39 -0.75 4.62 3.85 1r16A1 PHE 62 HB2 -0.01 0.11 0.07 -0.04 3.15 3.28 1r16A1 PHE 62 HB3 -0.07 0.01 -0.03 -0.04 3.06 2.93 1r16A1 PHE 62 HD2 -0.02 0.09 -0.09 -0.04 7.28 7.23 1r16A1 PHE 62 HE2 -0.36 -0.04 -0.05 -0.04 7.38 6.89 1r16A1 PHE 62 HZ -1.63 -0.03 -0.10 -0.04 7.32 5.52 1r16A1 THR 63 H 0.07 0.39 -0.31 -0.55 8.28 7.88 1r16A1 THR 63 HA 0.04 0.06 0.39 -0.75 4.39 4.12 1r16A1 THR 63 HB 0.03 0.08 0.16 -0.04 4.32 4.55 1r16A1 THR 63 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1r16A1 SER 64 H -0.05 0.38 -0.20 -0.55 8.46 8.04 1r16A1 SER 64 HA -0.02 0.02 0.42 -0.75 4.49 4.16 1r16A1 SER 64 HB2 -0.08 0.12 0.11 -0.04 3.95 4.07 1r16A1 SER 64 HB3 -0.01 -0.13 -0.04 -0.04 3.93 3.71 1r16A1 ALA 65 H -0.33 0.45 -0.14 -0.55 8.40 7.84 1r16A1 ALA 65 HA -0.15 0.10 0.71 -0.75 4.34 4.25 1r16A1 ALA 65 HB3 -0.59 -0.05 0.03 -0.04 1.41 0.75 1r16A1 GLN 66 H -0.05 0.35 -0.32 -0.55 8.47 7.91 1r16A1 GLN 66 HA 0.04 -0.09 0.42 -0.75 4.36 3.97 1r16A1 GLN 66 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 1r16A1 GLN 66 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1r16A1 GLN 66 HG2 0.08 -0.01 -0.08 -0.04 2.40 2.35 1r16A1 GLN 66 HG3 0.06 0.07 -0.26 -0.04 2.39 2.22 1r16A1 GLN 66 HE21 0.17 -0.14 0.01 -0.04 6.97 6.96 1r16A1 GLN 66 HE22 0.08 0.57 0.11 -0.04 7.69 8.40 1r16A1 GLN 67 H 0.05 0.07 0.19 -0.55 8.47 8.24 1r16A1 GLN 67 HA 0.03 0.14 0.80 -0.75 4.36 4.58 1r16A1 GLN 67 HB2 0.05 -0.14 0.09 -0.04 2.15 2.11 1r16A1 GLN 67 HB3 0.05 0.19 0.02 -0.04 2.02 2.23 1r16A1 GLN 67 HG2 0.04 0.19 -0.13 -0.04 2.40 2.46 1r16A1 GLN 67 HG3 0.00 0.03 -0.15 -0.04 2.39 2.24 1r16A1 GLN 67 HE21 0.27 -0.07 0.01 -0.04 6.97 7.14 1r16A1 GLN 67 HE22 0.15 0.65 0.01 -0.04 7.69 8.46 1r16A1 GLN 68 H 0.03 0.09 0.15 -0.55 8.47 8.20 1r16A1 GLN 68 HA 0.02 0.10 0.56 -0.75 4.36 4.28 1r16A1 GLN 68 HB2 0.02 -0.03 0.12 -0.04 2.15 2.22 1r16A1 GLN 68 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 1r16A1 GLN 68 HG2 0.02 0.05 0.01 -0.04 2.40 2.43 1r16A1 GLN 68 HG3 0.02 -0.02 0.07 -0.04 2.39 2.43 1r16A1 GLN 68 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1r16A1 GLN 68 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1r16A1 LEU 69 H -0.00 0.24 0.21 -0.55 8.37 8.28 1r16A1 LEU 69 HA 0.02 0.20 0.83 -0.75 4.35 4.65 1r16A1 LEU 69 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.57 1r16A1 LEU 69 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.48 1r16A1 LEU 69 HG -0.01 0.09 -0.03 -0.04 1.64 1.65 1r16A1 LEU 69 HD13 -0.26 -0.04 -0.16 -0.04 0.93 0.44 1r16A1 LEU 69 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.75 1r16A1 PRO 70 HA -0.00 -0.01 0.42 -0.51 4.44 4.34 1r16A1 PRO 70 HB2 -0.00 0.07 0.01 -0.04 2.28 2.31 1r16A1 PRO 70 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 1r16A1 PRO 70 HG2 0.01 -0.10 0.07 -0.04 2.03 1.96 1r16A1 PRO 70 HG3 0.02 0.16 0.08 -0.04 2.03 2.25 1r16A1 PRO 70 HD2 0.02 0.00 0.20 -0.04 3.68 3.86 1r16A1 PRO 70 HD3 0.02 0.27 0.23 -0.04 3.65 4.13 1r16A1 LYS 71 H -0.00 0.07 0.19 -0.55 8.42 8.12 1r16A1 LYS 71 HA -0.01 0.12 0.39 -0.75 4.32 4.06 1r16A1 LYS 71 HB2 -0.00 0.01 0.16 -0.04 1.87 1.99 1r16A1 LYS 71 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1r16A1 LYS 71 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.35 1r16A1 LYS 71 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1r16A1 LYS 71 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 1r16A1 LYS 71 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1r16A1 LYS 71 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1r16A1 LYS 71 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 1r16A1 ASN 72 H -0.01 0.59 0.43 -0.55 8.53 9.00 1r16A1 ASN 72 HA 0.01 0.17 0.60 -0.75 4.76 4.79 1r16A1 ASN 72 HB2 0.00 0.22 0.09 -0.04 2.88 3.15 1r16A1 ASN 72 HB3 0.02 -0.05 0.25 -0.04 2.79 2.97 1r16A1 ASN 72 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1r16A1 ASN 72 HD22 -0.00 0.12 -0.11 -0.04 7.74 7.71 1r16A1 LYS 73 H 0.00 0.37 -0.32 -0.55 8.42 7.91 1r16A1 LYS 73 HA 0.10 0.26 1.09 -0.75 4.32 5.02 1r16A1 LYS 73 HB2 0.01 0.12 -0.01 -0.04 1.87 1.95 1r16A1 LYS 73 HB3 0.03 -0.17 0.07 -0.04 1.79 1.68 1r16A1 LYS 73 HG2 -0.06 0.06 -0.04 -0.04 1.46 1.38 1r16A1 LYS 73 HG3 -0.02 0.15 -0.16 -0.04 1.46 1.39 1r16A1 LYS 73 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 1r16A1 LYS 73 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1r16A1 LYS 73 HE2 -0.01 -0.19 -0.22 -0.04 2.99 2.53 1r16A1 LYS 73 HE3 -0.08 0.16 -0.27 -0.04 2.99 2.75 1r16A1 VAL 74 H -0.03 0.14 0.03 -0.55 8.24 7.83 1r16A1 VAL 74 HA -0.04 0.08 0.54 -0.75 4.13 3.96 1r16A1 VAL 74 HB -0.21 -0.00 0.10 -0.04 2.12 1.97 1r16A1 VAL 74 HG13 -0.77 -0.02 -0.21 -0.04 0.97 -0.07 1r16A1 VAL 74 HG23 -0.23 0.03 -0.04 -0.04 0.95 0.66 1r16A1 MET 75 H -0.04 0.48 0.37 -0.55 8.47 8.74 1r16A1 MET 75 HA -0.17 0.19 1.03 -0.75 4.52 4.81 1r16A1 MET 75 HB2 -0.39 0.02 -0.02 -0.04 2.15 1.72 1r16A1 MET 75 HB3 -0.05 0.14 0.05 -0.04 2.03 2.13 1r16A1 MET 75 HG2 0.08 -0.16 -0.38 -0.04 2.63 2.12 1r16A1 MET 75 HG3 0.02 0.14 -0.07 -0.04 2.56 2.61 1r16A1 MET 75 HE3 -0.37 0.00 -0.11 -0.04 2.10 1.58 1r16A1 PHE 76 H 0.13 0.73 0.43 -0.55 8.34 9.08 1r16A1 PHE 76 HA 0.20 0.08 0.79 -0.75 4.62 4.94 1r16A1 PHE 76 HB2 0.22 0.03 0.07 -0.04 3.15 3.43 1r16A1 PHE 76 HB3 0.23 -0.09 0.06 -0.04 3.06 3.22 1r16A1 PHE 76 HD2 0.22 -0.03 -0.07 -0.04 7.28 7.36 1r16A1 PHE 76 HE2 0.14 0.03 -0.11 -0.04 7.38 7.41 1r16A1 PHE 76 HZ -0.10 0.12 -0.08 -0.04 7.32 7.21 1r16A1 TRP 77 H -0.18 0.27 0.24 -0.55 7.97 7.75 1r16A1 TRP 77 HA 0.02 0.28 0.83 -0.75 4.62 5.00 1r16A1 TRP 77 HB2 -0.01 -0.06 -0.00 -0.04 3.23 3.11 1r16A1 TRP 77 HB3 -0.03 0.11 -0.25 -0.04 3.23 3.02 1r16A1 TRP 77 HD1 -0.03 0.10 -0.19 -0.04 7.22 7.05 1r16A1 TRP 77 HE1 0.12 -0.02 0.01 -0.04 10.20 10.27 1r16A1 TRP 77 HE3 0.07 -0.15 -0.38 -0.04 7.59 7.09 1r16A1 TRP 77 HZ2 0.19 0.07 -0.00 -0.04 7.44 7.65 1r16A1 TRP 77 HZ3 0.09 -0.11 -0.01 -0.04 7.13 7.05 1r16A1 TRP 77 HH2 0.08 0.07 -0.00 -0.04 7.19 7.30 1r16A1 SER 78 H 0.20 0.62 0.30 -0.55 8.46 9.03 1r16A1 SER 78 HA 0.03 0.08 0.71 -0.75 4.49 4.55 1r16A1 SER 78 HB2 0.01 0.08 0.17 -0.04 3.95 4.17 1r16A1 SER 78 HB3 0.09 0.05 0.05 -0.04 3.93 4.07 1r16A1 GLY 79 H 0.37 0.17 0.13 -0.55 8.43 8.55 1r16A1 GLY 79 HA2 0.19 0.06 0.38 -0.51 4.01 4.13 1r16A1 GLY 79 HA3 0.12 0.15 0.49 -0.51 4.01 4.26 1r16A1 VAL 80 H 0.39 0.06 -0.51 -0.55 8.24 7.64 1r16A1 VAL 80 HA 0.04 0.25 0.85 -0.75 4.13 4.51 1r16A1 VAL 80 HB -0.03 -0.09 0.09 -0.04 2.12 2.05 1r16A1 VAL 80 HG13 0.00 0.05 -0.31 -0.04 0.97 0.67 1r16A1 VAL 80 HG23 0.07 0.02 -0.20 -0.04 0.95 0.80 1r16A1 TYR 81 H -0.01 0.18 -0.11 -0.55 8.29 7.80 1r16A1 TYR 81 HA -1.21 0.06 0.28 -0.75 4.56 2.93 1r16A1 TYR 81 HB2 -0.67 -0.01 0.07 -0.04 3.06 2.41 1r16A1 TYR 81 HB3 -0.32 0.01 0.07 -0.04 2.98 2.70 1r16A1 TYR 81 HD2 -0.66 -0.02 -0.20 -0.04 7.15 6.23 1r16A1 TYR 81 HE2 -0.33 0.04 -0.05 -0.04 6.85 6.47 1r16A1 ASP 82 H 0.01 0.11 -0.15 -0.55 8.40 7.82 1r16A1 ASP 82 HA 0.01 0.14 0.42 -0.75 4.63 4.44 1r16A1 ASP 82 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1r16A1 ASP 82 HB3 0.01 0.10 -0.02 -0.04 2.70 2.75 1r16A1 GLU 83 H -0.05 0.05 -0.17 -0.55 8.60 7.88 1r16A1 GLU 83 HA -0.02 0.11 0.37 -0.75 4.29 4.00 1r16A1 GLU 83 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 1r16A1 GLU 83 HB3 -0.06 0.04 -0.03 -0.04 1.99 1.90 1r16A1 GLU 83 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1r16A1 GLU 83 HG3 -0.02 0.06 -0.03 -0.04 2.34 2.30 1r16A1 ALA 84 H -0.17 0.57 -0.16 -0.55 8.40 8.10 1r16A1 ALA 84 HA -0.05 0.05 0.33 -0.75 4.34 3.91 1r16A1 ALA 84 HB3 -0.26 0.00 -0.02 -0.04 1.41 1.10 1r16A1 HIS 85 H -0.28 0.47 -0.18 -0.55 8.41 7.88 1r16A1 HIS 85 HA -0.16 0.00 0.42 -0.75 4.63 4.13 1r16A1 HIS 85 HB2 -0.37 0.15 0.14 -0.04 3.26 3.14 1r16A1 HIS 85 HB3 -0.18 -0.01 -0.02 -0.04 3.20 2.94 1r16A1 HIS 85 HD2 -0.15 0.02 -0.05 -0.04 6.97 6.75 1r16A1 HIS 85 HE1 -1.41 -0.07 -0.03 -0.04 7.75 6.20 1r16A1 ASP 86 H -0.01 0.52 -0.15 -0.55 8.40 8.22 1r16A1 ASP 86 HA 0.04 0.03 0.43 -0.75 4.63 4.38 1r16A1 ASP 86 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1r16A1 ASP 86 HB3 0.05 0.00 0.02 -0.04 2.70 2.73 1r16A1 TYR 87 H 0.13 0.50 -0.16 -0.55 8.29 8.21 1r16A1 TYR 87 HA 0.03 0.04 0.29 -0.75 4.56 4.16 1r16A1 TYR 87 HB2 -0.01 -0.00 0.07 -0.04 3.06 3.07 1r16A1 TYR 87 HB3 -0.02 0.06 0.07 -0.04 2.98 3.05 1r16A1 TYR 87 HD2 0.03 0.03 -0.11 -0.04 7.15 7.05 1r16A1 TYR 87 HE2 0.15 -0.02 -0.15 -0.04 6.85 6.79 1r16A1 ALA 88 H 0.02 0.44 -0.22 -0.55 8.40 8.08 1r16A1 ALA 88 HA 0.11 -0.01 0.39 -0.75 4.34 4.07 1r16A1 ALA 88 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 1r16A1 ASN 89 H 0.00 0.42 -0.31 -0.55 8.53 8.09 1r16A1 ASN 89 HA 0.02 0.05 0.33 -0.75 4.76 4.40 1r16A1 ASN 89 HB2 -0.05 0.20 -0.23 -0.04 2.88 2.76 1r16A1 ASN 89 HB3 -0.06 -0.01 -0.19 -0.04 2.79 2.49 1r16A1 ASN 89 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 1r16A1 ASN 89 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.63 1r16A1 THR 90 H 0.07 0.13 0.02 -0.55 8.28 7.95 1r16A1 THR 90 HA 0.19 -0.02 0.31 -0.75 4.39 4.11 1r16A1 THR 90 HB 0.01 0.10 0.17 -0.04 4.32 4.56 1r16A1 THR 90 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1r16A1 GLY 91 H 0.12 0.10 -0.23 -0.55 8.43 7.87 1r16A1 GLY 91 HA2 0.10 0.09 0.22 -0.51 4.01 3.91 1r16A1 GLY 91 HA3 0.23 0.05 0.40 -0.51 4.01 4.18 1r16A1 ARG 92 H 0.02 0.50 -0.46 -0.55 8.46 7.97 1r16A1 ARG 92 HA -0.02 0.07 0.41 -0.75 4.34 4.04 1r16A1 ARG 92 HB2 -0.03 0.22 0.16 -0.04 1.90 2.21 1r16A1 ARG 92 HB3 -0.06 -0.07 -0.05 -0.04 1.80 1.58 1r16A1 ARG 92 HG2 -0.03 -0.08 0.02 -0.04 1.67 1.53 1r16A1 ARG 92 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1r16A1 ARG 92 HD2 -0.04 -0.09 0.02 -0.04 3.22 3.07 1r16A1 ARG 92 HD3 -0.02 0.19 0.07 -0.04 3.22 3.42 1r16A1 LYS 93 H -0.09 0.41 0.02 -0.55 8.42 8.21 1r16A1 LYS 93 HA -0.27 0.12 0.83 -0.75 4.32 4.25 1r16A1 LYS 93 HB2 -0.23 -0.06 -0.01 -0.04 1.87 1.53 1r16A1 LYS 93 HB3 -0.27 0.02 0.17 -0.04 1.79 1.67 1r16A1 LYS 93 HG2 -0.90 -0.04 -0.14 -0.04 1.46 0.34 1r16A1 LYS 93 HG3 -0.40 -0.04 0.02 -0.04 1.46 1.00 1r16A1 LYS 93 HD2 -0.38 0.01 -0.01 -0.04 1.69 1.27 1r16A1 LYS 93 HD3 -0.98 0.11 -0.04 -0.04 1.68 0.73 1r16A1 LYS 93 HE2 -0.40 -0.09 -0.07 -0.04 2.99 2.39 1r16A1 LYS 93 HE3 -0.24 0.00 -0.04 -0.04 2.99 2.68 1r16A1 TYR 94 H -0.02 0.31 0.21 -0.55 8.29 8.24 1r16A1 TYR 94 HA -0.04 0.33 0.89 -0.75 4.56 4.98 1r16A1 TYR 94 HB2 -0.07 -0.20 -0.06 -0.04 3.06 2.68 1r16A1 TYR 94 HB3 -0.03 0.12 -0.02 -0.04 2.98 3.01 1r16A1 TYR 94 HD2 -0.12 0.09 -0.16 -0.04 7.15 6.91 1r16A1 TYR 94 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.63 1r16A1 ILE 95 H 0.14 0.74 0.23 -0.55 8.25 8.81 1r16A1 ILE 95 HA 0.08 0.05 0.66 -0.75 4.18 4.21 1r16A1 ILE 95 HB 0.09 -0.05 -0.04 -0.04 1.89 1.85 1r16A1 ILE 95 HG12 0.05 0.04 -0.12 -0.04 1.49 1.42 1r16A1 ILE 95 HG13 0.04 0.03 -0.05 -0.04 1.21 1.19 1r16A1 ILE 95 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1r16A1 ILE 95 HD13 0.04 0.02 -0.08 -0.04 0.88 0.81 1r16A1 THR 96 H 0.07 0.13 0.14 -0.55 8.28 8.07 1r16A1 THR 96 HA 0.12 0.37 0.86 -0.75 4.39 4.98 1r16A1 THR 96 HB 0.10 -0.08 0.12 -0.04 4.32 4.42 1r16A1 THR 96 HG23 -0.32 0.03 -0.21 -0.04 1.22 0.69 1r16A1 LEU 97 H -0.09 0.19 0.14 -0.55 8.37 8.07 1r16A1 LEU 97 HA -0.60 0.17 0.42 -0.75 4.35 3.59 1r16A1 LEU 97 HB2 -0.64 0.08 0.11 -0.04 1.64 1.15 1r16A1 LEU 97 HB3 0.05 -0.07 0.13 -0.04 1.64 1.70 1r16A1 LEU 97 HG 0.31 -0.03 -0.21 -0.04 1.64 1.67 1r16A1 LEU 97 HD13 -0.06 0.02 -0.02 -0.04 0.93 0.83 1r16A1 LEU 97 HD23 0.39 -0.01 -0.09 -0.04 0.89 1.14 1r16A1 GLU 98 H 0.21 0.02 -0.21 -0.55 8.60 8.07 1r16A1 GLU 98 HA 0.26 0.10 0.13 -0.75 4.29 4.01 1r16A1 GLU 98 HB2 0.26 -0.05 -0.05 -0.04 2.09 2.20 1r16A1 GLU 98 HB3 0.18 0.11 -0.02 -0.04 1.99 2.22 1r16A1 GLU 98 HG2 0.07 0.01 -0.02 -0.04 2.34 2.36 1r16A1 GLU 98 HG3 0.13 0.09 -0.02 -0.04 2.34 2.50 1r16A1 ASP 99 H 0.08 0.27 -0.65 -0.55 8.40 7.55 1r16A1 ASP 99 HA 0.05 0.15 0.68 -0.75 4.63 4.75 1r16A1 ASP 99 HB2 -0.11 0.10 -0.01 -0.04 2.71 2.64 1r16A1 ASP 99 HB3 -0.78 0.06 0.03 -0.04 2.70 1.96 1r16A1 THR 100 H 0.05 0.32 -0.15 -0.55 8.28 7.95 1r16A1 THR 100 HA 0.00 0.21 0.64 -0.75 4.39 4.49 1r16A1 THR 100 HB 0.06 0.01 0.14 -0.04 4.32 4.49 1r16A1 THR 100 HG23 0.17 0.04 0.02 -0.04 1.22 1.41 1r16A1 LEU 101 H -0.17 0.23 0.12 -0.55 8.37 8.01 1r16A1 LEU 101 HA -0.91 0.08 0.26 -0.75 4.35 3.03 1r16A1 LEU 101 HB2 -0.62 0.08 0.10 -0.04 1.64 1.16 1r16A1 LEU 101 HB3 -0.24 0.15 0.15 -0.04 1.64 1.65 1r16A1 LEU 101 HG -0.26 -0.07 -0.33 -0.04 1.64 0.94 1r16A1 LEU 101 HD13 -0.47 -0.02 0.01 -0.04 0.93 0.41 1r16A1 LEU 101 HD23 -0.14 0.01 -0.01 -0.04 0.89 0.72 1r16A1 PRO 102 HA 0.05 0.07 0.51 -0.51 4.44 4.56 1r16A1 PRO 102 HB2 0.22 -0.00 -0.08 -0.04 2.28 2.38 1r16A1 PRO 102 HB3 -0.22 0.04 -0.00 -0.04 2.02 1.80 1r16A1 PRO 102 HG2 0.19 -0.02 -0.03 -0.04 2.03 2.14 1r16A1 PRO 102 HG3 0.10 0.11 -0.07 -0.04 2.03 2.13 1r16A1 PRO 102 HD2 -0.01 -0.01 -0.09 -0.04 3.68 3.53 1r16A1 PRO 102 HD3 -0.10 0.34 0.08 -0.04 3.65 3.93 1r16A1 GLY 103 H 0.17 0.19 -0.34 -0.55 8.43 7.90 1r16A1 GLY 103 HA2 0.64 -0.06 0.22 -0.51 4.01 4.30 1r16A1 GLY 103 HA3 0.35 0.20 0.12 -0.51 4.01 4.16 1r16A1 TYR 104 H 0.24 0.57 -0.32 -0.55 8.29 8.23 1r16A1 TYR 104 HA 0.18 0.04 0.46 -0.75 4.56 4.48 1r16A1 TYR 104 HB2 0.24 0.12 -0.06 -0.04 3.06 3.32 1r16A1 TYR 104 HB3 0.04 0.04 -0.01 -0.04 2.98 3.01 1r16A1 TYR 104 HD2 0.23 0.04 -0.15 -0.04 7.15 7.22 1r16A1 TYR 104 HE2 0.15 -0.03 -0.02 -0.04 6.85 6.91 1r16A1 MET 105 H 0.09 0.50 -0.16 -0.55 8.47 8.34 1r16A1 MET 105 HA -0.07 0.02 0.38 -0.75 4.52 4.10 1r16A1 MET 105 HB2 -0.21 0.03 0.16 -0.04 2.15 2.09 1r16A1 MET 105 HB3 -0.60 -0.10 -0.01 -0.04 2.03 1.28 1r16A1 MET 105 HG2 -0.24 -0.06 -0.07 -0.04 2.63 2.23 1r16A1 MET 105 HG3 -0.20 0.26 0.04 -0.04 2.56 2.63 1r16A1 MET 105 HE3 -0.15 0.01 -0.16 -0.04 2.10 1.76 1r16A1 LEU 106 H 0.11 0.45 -0.19 -0.55 8.37 8.19 1r16A1 LEU 106 HA -0.03 0.16 0.55 -0.75 4.35 4.28 1r16A1 LEU 106 HB2 0.06 0.11 -0.01 -0.04 1.64 1.76 1r16A1 LEU 106 HB3 0.02 -0.08 0.01 -0.04 1.64 1.55 1r16A1 LEU 106 HG -1.29 -0.06 -0.09 -0.04 1.64 0.17 1r16A1 LEU 106 HD13 -0.98 0.01 -0.17 -0.04 0.93 -0.26 1r16A1 LEU 106 HD23 -0.34 -0.02 -0.08 -0.04 0.89 0.41 1r16A1 ASN 107 H 0.25 0.34 -0.36 -0.55 8.53 8.21 1r16A1 ASN 107 HA 0.30 -0.14 0.39 -0.75 4.76 4.55 1r16A1 ASN 107 HB2 0.18 0.36 0.21 -0.04 2.88 3.59 1r16A1 ASN 107 HB3 0.02 0.06 0.09 -0.04 2.79 2.92 1r16A1 ASN 107 HD21 0.00 -0.10 -0.05 -0.04 7.03 6.83 1r16A1 ASN 107 HD22 0.00 0.07 -0.04 -0.04 7.74 7.73 1r16A1 SER 108 H 0.05 0.03 0.19 -0.55 8.46 8.19 1r16A1 SER 108 HA -0.00 -0.06 0.36 -0.75 4.49 4.03 1r16A1 SER 108 HB2 0.01 0.30 0.02 -0.04 3.95 4.23 1r16A1 SER 108 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.99 1r16A1 LEU 109 H 0.27 0.55 -0.40 -0.55 8.37 8.24 1r16A1 LEU 109 HA 0.17 0.08 0.65 -0.75 4.35 4.50 1r16A1 LEU 109 HB2 0.36 0.00 -0.05 -0.04 1.64 1.91 1r16A1 LEU 109 HB3 0.27 -0.11 0.01 -0.04 1.64 1.76 1r16A1 LEU 109 HG 0.12 0.19 -0.27 -0.04 1.64 1.65 1r16A1 LEU 109 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 1r16A1 LEU 109 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.78 1r16A1 VAL 110 H 0.26 0.17 0.22 -0.55 8.24 8.33 1r16A1 VAL 110 HA -0.04 0.17 0.89 -0.75 4.13 4.39 1r16A1 VAL 110 HB 0.13 -0.09 0.16 -0.04 2.12 2.27 1r16A1 VAL 110 HG13 0.10 0.01 -0.27 -0.04 0.97 0.77 1r16A1 VAL 110 HG23 0.05 0.03 -0.19 -0.04 0.95 0.80 1r16A1 TRP 111 H -0.44 0.29 0.18 -0.55 7.97 7.46 1r16A1 TRP 111 HA 0.10 0.15 0.70 -0.75 4.62 4.82 1r16A1 TRP 111 HB2 -0.04 -0.02 0.04 -0.04 3.23 3.17 1r16A1 TRP 111 HB3 0.05 0.03 -0.25 -0.04 3.23 3.01 1r16A1 TRP 111 HD1 -1.90 -0.01 -0.27 -0.04 7.22 5.01 1r16A1 TRP 111 HE1 -0.57 0.01 -0.11 -0.04 10.20 9.48 1r16A1 TRP 111 HE3 -0.04 -0.11 -0.49 -0.04 7.59 6.91 1r16A1 TRP 111 HZ2 -1.15 -0.05 -0.07 -0.04 7.44 6.13 1r16A1 TRP 111 HZ3 -0.11 0.17 -0.11 -0.04 7.13 7.05 1r16A1 TRP 111 HH2 -1.62 -0.04 -0.08 -0.04 7.19 5.41 1r16A1 CYS 112 H 0.36 0.23 0.18 -0.55 8.50 8.72 1r16A1 CYS 112 HA 0.09 0.07 0.53 -0.75 4.58 4.51 1r16A1 CYS 112 HB2 0.17 0.09 0.16 -0.04 2.97 3.35 1r16A1 CYS 112 HB3 0.33 0.10 -0.00 -0.04 2.97 3.36 1r16A1 GLY 113 H 0.31 0.13 0.19 -0.55 8.43 8.51 1r16A1 GLY 113 HA2 0.33 0.08 0.89 -0.51 4.01 4.80 1r16A1 GLY 113 HA3 0.23 0.31 0.46 -0.51 4.01 4.50 1r16A1 GLN 114 H -0.05 0.47 -0.00 -0.55 8.47 8.34 1r16A1 GLN 114 HA 0.02 0.11 0.40 -0.75 4.36 4.14 1r16A1 GLN 114 HB2 -0.00 -0.15 0.05 -0.04 2.15 2.01 1r16A1 GLN 114 HB3 0.01 0.12 -0.06 -0.04 2.02 2.05 1r16A1 GLN 114 HG2 -0.01 -0.13 -0.47 -0.04 2.40 1.74 1r16A1 GLN 114 HG3 -0.07 0.15 -0.30 -0.04 2.39 2.13 1r16A1 GLN 114 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 1r16A1 GLN 114 HE22 -0.03 0.31 -0.35 -0.04 7.69 7.58 1r16A1 ARG 115 H 0.02 0.11 0.03 -0.55 8.46 8.06 1r16A1 ARG 115 HA 0.11 0.15 0.34 -0.75 4.34 4.19 1r16A1 ARG 115 HB2 0.05 -0.03 0.03 -0.04 1.90 1.91 1r16A1 ARG 115 HB3 0.08 0.05 -0.00 -0.04 1.80 1.88 1r16A1 ARG 115 HG2 0.03 -0.08 -0.10 -0.04 1.67 1.48 1r16A1 ARG 115 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 1r16A1 ARG 115 HD2 0.06 0.15 -0.24 -0.04 3.22 3.15 1r16A1 ARG 115 HD3 0.03 -0.13 -0.06 -0.04 3.22 3.02 1r16A1 ALA 116 H 0.04 0.00 -0.09 -0.55 8.40 7.80 1r16A1 ALA 116 HA 0.15 0.15 0.71 -0.75 4.34 4.60 1r16A1 ALA 116 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 1r16A1 ASN 117 H 0.19 0.10 0.16 -0.55 8.53 8.44 1r16A1 ASN 117 HA 0.32 0.04 0.39 -0.75 4.76 4.76 1r16A1 ASN 117 HB2 0.12 -0.02 0.13 -0.04 2.88 3.07 1r16A1 ASN 117 HB3 0.14 0.05 -0.02 -0.04 2.79 2.92 1r16A1 ASN 117 HD21 0.09 0.02 0.03 -0.04 7.03 7.13 1r16A1 ASN 117 HD22 0.10 -0.01 0.03 -0.04 7.74 7.82 1r16A1 PRO 118 HA 0.26 0.04 0.35 -0.51 4.44 4.58 1r16A1 PRO 118 HB2 0.35 0.03 0.19 -0.04 2.28 2.81 1r16A1 PRO 118 HB3 0.17 0.01 0.12 -0.04 2.02 2.29 1r16A1 PRO 118 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 1r16A1 PRO 118 HG3 0.04 -0.01 0.11 -0.04 2.03 2.13 1r16A1 PRO 118 HD2 -0.06 0.19 0.47 -0.04 3.68 4.24 1r16A1 PRO 118 HD3 0.02 0.06 0.07 -0.04 3.65 3.75 1r16A1 GLY 119 H -0.19 0.59 0.12 -0.55 8.43 8.41 1r16A1 GLY 119 HA2 -0.98 0.25 0.29 -0.51 4.01 3.07 1r16A1 GLY 119 HA3 -1.57 0.09 0.61 -0.51 4.01 2.63 1r16A1 PHE 120 H 0.14 0.29 -0.10 -0.55 8.34 8.12 1r16A1 PHE 120 HA 0.08 0.10 0.58 -0.75 4.62 4.63 1r16A1 PHE 120 HB2 0.46 0.10 0.08 -0.04 3.15 3.75 1r16A1 PHE 120 HB3 0.15 0.07 -0.08 -0.04 3.06 3.16 1r16A1 PHE 120 HD2 0.30 0.02 -0.22 -0.04 7.28 7.34 1r16A1 PHE 120 HE2 0.17 -0.05 -0.04 -0.04 7.38 7.42 1r16A1 PHE 120 HZ 0.07 -0.05 -0.02 -0.04 7.32 7.28 1r16A1 ASN 121 H 0.14 0.58 0.21 -0.55 8.53 8.92 1r16A1 ASN 121 HA -0.22 0.13 1.04 -0.75 4.76 4.96 1r16A1 ASN 121 HB2 -0.01 -0.01 -0.01 -0.04 2.88 2.80 1r16A1 ASN 121 HB3 0.01 0.19 0.22 -0.04 2.79 3.17 1r16A1 ASN 121 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.95 1r16A1 ASN 121 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 1r16A1 GLU 122 H -0.23 0.17 0.12 -0.55 8.60 8.12 1r16A1 GLU 122 HA 0.05 0.29 0.86 -0.75 4.29 4.74 1r16A1 GLU 122 HB2 -0.14 -0.01 0.11 -0.04 2.09 2.02 1r16A1 GLU 122 HB3 0.01 -0.01 0.20 -0.04 1.99 2.15 1r16A1 GLU 122 HG2 0.20 0.16 0.09 -0.04 2.34 2.75 1r16A1 GLU 122 HG3 0.16 0.04 -0.13 -0.04 2.34 2.37 1r16A1 LYS 123 H -0.03 -0.04 -0.22 -0.55 8.42 7.58 1r16A1 LYS 123 HA 0.01 0.25 0.96 -0.75 4.32 4.78 1r16A1 LYS 123 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.81 1r16A1 LYS 123 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 1r16A1 LYS 123 HG2 -0.00 0.08 0.01 -0.04 1.46 1.50 1r16A1 LYS 123 HG3 -0.02 -0.10 -0.25 -0.04 1.46 1.05 1r16A1 LYS 123 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1r16A1 LYS 123 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 1r16A1 LYS 123 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1r16A1 LYS 123 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1r16A1 VAL 124 H -0.00 0.10 0.08 -0.55 8.24 7.87 1r16A1 VAL 124 HA 0.00 0.29 0.74 -0.75 4.13 4.41 1r16A1 VAL 124 HB -0.01 0.05 -0.25 -0.04 2.12 1.86 1r16A1 VAL 124 HG13 -0.02 -0.05 -0.11 -0.04 0.97 0.76 1r16A1 VAL 124 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 1r16A1 CYS 125 H -0.02 0.69 0.24 -0.55 8.50 8.86 1r16A1 CYS 125 HA -0.06 0.11 0.87 -0.75 4.58 4.75 1r16A1 CYS 125 HB2 0.02 0.09 -0.11 -0.04 2.97 2.93 1r16A1 CYS 125 HB3 -0.16 0.07 -0.06 -0.04 2.97 2.79 1r16A1 PRO 126 HA -0.16 0.04 0.50 -0.51 4.44 4.31 1r16A1 PRO 126 HB2 -0.21 0.08 0.03 -0.04 2.28 2.14 1r16A1 PRO 126 HB3 -0.13 -0.01 0.11 -0.04 2.02 1.94 1r16A1 PRO 126 HG2 -0.46 0.02 0.02 -0.04 2.03 1.57 1r16A1 PRO 126 HG3 -0.15 -0.01 0.08 -0.04 2.03 1.91 1r16A1 PRO 126 HD2 -0.18 0.11 0.23 -0.04 3.68 3.81 1r16A1 PRO 126 HD3 -0.11 0.10 0.14 -0.04 3.65 3.75 1r16A1 ASP 127 H -0.16 0.07 0.19 -0.55 8.40 7.95 1r16A1 ASP 127 HA -0.15 0.14 0.51 -0.75 4.63 4.37 1r16A1 ASP 127 HB2 -0.06 0.11 0.17 -0.04 2.71 2.90 1r16A1 ASP 127 HB3 -0.06 -0.06 0.13 -0.04 2.70 2.67 1r16A1 PHE 128 H 0.17 0.17 0.18 -0.55 8.34 8.31 1r16A1 PHE 128 HA -0.01 0.19 0.58 -0.75 4.62 4.63 1r16A1 PHE 128 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.17 1r16A1 PHE 128 HB3 -0.01 -0.00 0.11 -0.04 3.06 3.12 1r16A1 PHE 128 HD2 -0.05 -0.08 0.03 -0.04 7.28 7.15 1r16A1 PHE 128 HE2 -0.10 -0.04 0.01 -0.04 7.38 7.21 1r16A1 PHE 128 HZ -0.14 0.05 -0.05 -0.04 7.32 7.14 1r16A1 LYS 129 H 0.07 0.08 -0.21 -0.55 8.42 7.81 1r16A1 LYS 129 HA 0.08 0.10 0.34 -0.75 4.32 4.08 1r16A1 LYS 129 HB2 0.04 0.03 0.06 -0.04 1.87 1.97 1r16A1 LYS 129 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 1r16A1 LYS 129 HG2 0.01 -0.09 -0.05 -0.04 1.46 1.29 1r16A1 LYS 129 HG3 0.02 0.09 -0.34 -0.04 1.46 1.18 1r16A1 LYS 129 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1r16A1 LYS 129 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1r16A1 LYS 129 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1r16A1 LYS 129 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1r16A1 THR 130 H 0.01 0.13 -0.55 -0.55 8.28 7.32 1r16A1 THR 130 HA 0.01 0.06 0.45 -0.75 4.39 4.16 1r16A1 THR 130 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 1r16A1 THR 130 HG23 -0.03 -0.04 -0.01 -0.04 1.22 1.10 1r16A1 CYS 131 H 0.07 0.44 -0.36 -0.55 8.50 8.10 1r16A1 CYS 131 HA 0.04 0.13 0.67 -0.75 4.58 4.66 1r16A1 CYS 131 HB2 0.13 0.13 0.06 -0.04 2.97 3.25 1r16A1 CYS 131 HB3 0.09 0.04 0.06 -0.04 2.97 3.12 1r16A1 PRO 132 HA 0.04 0.10 0.54 -0.51 4.44 4.61 1r16A1 PRO 132 HB2 0.03 -0.10 0.08 -0.04 2.28 2.25 1r16A1 PRO 132 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 1r16A1 PRO 132 HG2 0.05 -0.03 0.15 -0.04 2.03 2.16 1r16A1 PRO 132 HG3 0.03 0.14 0.16 -0.04 2.03 2.32 1r16A1 PRO 132 HD2 0.05 0.05 0.32 -0.04 3.68 4.06 1r16A1 PRO 132 HD3 0.03 0.16 0.23 -0.04 3.65 4.03 1r16A1 VAL 133 H 0.04 0.17 0.19 -0.55 8.24 8.09 1r16A1 VAL 133 HA 0.07 0.11 0.34 -0.75 4.13 3.90 1r16A1 VAL 133 HB 0.04 0.06 0.16 -0.04 2.12 2.34 1r16A1 VAL 133 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 1r16A1 VAL 133 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 1r16A1 GLN 134 H 0.04 0.13 -0.13 -0.55 8.47 7.97 1r16A1 GLN 134 HA 0.07 0.07 0.30 -0.75 4.36 4.04 1r16A1 GLN 134 HB2 0.05 -0.12 0.12 -0.04 2.15 2.16 1r16A1 GLN 134 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1r16A1 GLN 134 HG2 0.04 0.26 -0.19 -0.04 2.40 2.47 1r16A1 GLN 134 HG3 0.03 -0.00 0.00 -0.04 2.39 2.38 1r16A1 GLN 134 HE21 0.03 -0.04 0.03 -0.04 6.97 6.95 1r16A1 GLN 134 HE22 0.03 0.17 -0.00 -0.04 7.69 7.84 1r16A1 ALA 135 H 0.07 0.33 -0.46 -0.55 8.40 7.79 1r16A1 ALA 135 HA 0.08 0.10 0.44 -0.75 4.34 4.21 1r16A1 ALA 135 HB3 0.08 0.11 0.05 -0.04 1.41 1.61 1r16A1 ARG 136 H 0.09 0.46 -0.02 -0.55 8.46 8.44 1r16A1 ARG 136 HA 0.07 0.05 0.37 -0.75 4.34 4.08 1r16A1 ARG 136 HB2 0.10 0.03 0.08 -0.04 1.90 2.08 1r16A1 ARG 136 HB3 0.11 -0.09 -0.04 -0.04 1.80 1.75 1r16A1 ARG 136 HG2 0.15 -0.06 -0.01 -0.04 1.67 1.71 1r16A1 ARG 136 HG3 0.11 0.11 -0.16 -0.04 1.67 1.68 1r16A1 ARG 136 HD2 0.11 -0.13 -0.10 -0.04 3.22 3.06 1r16A1 ARG 136 HD3 0.12 0.04 -0.23 -0.04 3.22 3.10 1r16A1 GLU 137 H 0.10 0.54 -0.31 -0.55 8.60 8.38 1r16A1 GLU 137 HA 0.23 0.10 0.71 -0.75 4.29 4.58 1r16A1 GLU 137 HB2 0.07 0.13 -0.03 -0.04 2.09 2.22 1r16A1 GLU 137 HB3 -0.13 -0.11 0.06 -0.04 1.99 1.77 1r16A1 GLU 137 HG2 0.54 -0.06 -0.07 -0.04 2.34 2.71 1r16A1 GLU 137 HG3 0.22 -0.00 -0.19 -0.04 2.34 2.32 1r16A1 SER 138 H 0.10 0.42 -0.73 -0.55 8.46 7.70 1r16A1 SER 138 HA 0.07 0.02 0.13 -0.75 4.49 3.95 1r16A1 SER 138 HB2 0.14 0.10 0.01 -0.04 3.95 4.15 1r16A1 SER 138 HB3 0.26 0.00 0.04 -0.04 3.93 4.20 1r16A1 PHE 139 H 0.18 0.20 -0.18 -0.55 8.34 7.99 1r16A1 PHE 139 HA -0.18 0.15 0.62 -0.75 4.62 4.46 1r16A1 PHE 139 HB2 -0.49 0.05 0.02 -0.04 3.15 2.69 1r16A1 PHE 139 HB3 -0.33 0.00 0.08 -0.04 3.06 2.77 1r16A1 PHE 139 HD2 -1.82 -0.02 -0.14 -0.04 7.28 5.26 1r16A1 PHE 139 HE2 -1.31 0.01 -0.13 -0.04 7.38 5.91 1r16A1 PHE 139 HZ -0.23 0.05 -0.13 -0.04 7.32 6.98 1r16A1 TRP 140 H 0.23 0.18 -0.04 -0.55 7.97 7.80 1r16A1 TRP 140 HA -0.02 0.09 0.34 -0.75 4.62 4.28 1r16A1 TRP 140 HB2 0.26 0.04 0.07 -0.04 3.23 3.56 1r16A1 TRP 140 HB3 0.18 -0.03 0.04 -0.04 3.23 3.39 1r16A1 TRP 140 HD1 0.10 0.05 0.03 -0.04 7.22 7.36 1r16A1 TRP 140 HE1 0.11 0.12 -0.02 -0.04 10.20 10.36 1r16A1 TRP 140 HE3 0.17 -0.06 -0.04 -0.04 7.59 7.62 1r16A1 TRP 140 HZ2 0.28 0.17 -0.29 -0.04 7.44 7.56 1r16A1 TRP 140 HZ3 0.24 -0.03 -0.13 -0.04 7.13 7.17 1r16A1 TRP 140 HH2 0.28 0.18 -0.10 -0.04 7.19 7.51 1r16A1 GLY 141 H -0.04 0.47 -0.32 -0.55 8.43 8.00 1r16A1 GLY 141 HA2 -0.85 -0.03 0.46 -0.51 4.01 3.08 1r16A1 GLY 141 HA3 -1.05 0.16 0.25 -0.51 4.01 2.87 1r16A1 MET 142 H -0.32 0.42 -0.18 -0.55 8.47 7.84 1r16A1 MET 142 HA -0.31 0.06 0.51 -0.75 4.52 4.03 1r16A1 MET 142 HB2 -0.10 0.16 0.22 -0.04 2.15 2.39 1r16A1 MET 142 HB3 -0.34 0.06 0.12 -0.04 2.03 1.84 1r16A1 MET 142 HG2 0.16 -0.13 -0.22 -0.04 2.63 2.40 1r16A1 MET 142 HG3 -0.38 -0.04 -0.15 -0.04 2.56 1.94 1r16A1 MET 142 HE3 -0.11 -0.03 0.02 -0.04 2.10 1.94 1r16A1 ALA 143 H -0.68 0.45 -0.27 -0.55 8.40 7.36 1r16A1 ALA 143 HA -1.49 0.03 0.36 -0.75 4.34 2.49 1r16A1 ALA 143 HB3 -0.28 0.02 0.01 -0.04 1.41 1.11 1r16A1 SER 144 H -0.09 0.50 -0.20 -0.55 8.46 8.13 1r16A1 SER 144 HA 0.21 -0.03 0.53 -0.75 4.49 4.45 1r16A1 SER 144 HB2 0.06 0.14 0.11 -0.04 3.95 4.23 1r16A1 SER 144 HB3 0.21 -0.06 -0.11 -0.04 3.93 3.93 1r16A1 SER 145 H -0.14 0.47 -0.16 -0.55 8.46 8.08 1r16A1 SER 145 HA 0.03 0.26 0.45 -0.75 4.49 4.48 1r16A1 SER 145 HB2 -0.13 0.01 0.12 -0.04 3.95 3.92 1r16A1 SER 145 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.88 1r16A1 SER 146 H -0.17 0.50 -0.16 -0.55 8.46 8.08 1r16A1 SER 146 HA 0.01 0.08 0.44 -0.75 4.49 4.26 1r16A1 SER 146 HB2 -0.15 -0.00 0.07 -0.04 3.95 3.83 1r16A1 SER 146 HB3 -0.17 0.03 0.10 -0.04 3.93 3.85 1r16A1 TYR 147 H 0.15 0.41 -0.19 -0.55 8.29 8.11 1r16A1 TYR 147 HA 0.08 0.04 0.38 -0.75 4.56 4.31 1r16A1 TYR 147 HB2 0.10 0.00 0.13 -0.04 3.06 3.25 1r16A1 TYR 147 HB3 0.13 0.05 0.22 -0.04 2.98 3.34 1r16A1 TYR 147 HD2 0.23 0.04 -0.03 -0.04 7.15 7.34 1r16A1 TYR 147 HE2 -0.14 0.06 -0.16 -0.04 6.85 6.57 1r16A1 ALA 148 H 0.28 0.70 -0.05 -0.55 8.40 8.79 1r16A1 ALA 148 HA 0.21 -0.08 0.30 -0.75 4.34 4.02 1r16A1 ALA 148 HB3 0.06 0.01 0.09 -0.04 1.41 1.52 1r16A1 HIS 149 H 0.16 0.46 -0.38 -0.55 8.41 8.11 1r16A1 HIS 149 HA 0.01 0.25 0.46 -0.75 4.63 4.59 1r16A1 HIS 149 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 1r16A1 HIS 149 HB3 0.01 0.07 0.11 -0.04 3.20 3.35 1r16A1 HIS 149 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.86 1r16A1 HIS 149 HE1 0.01 -0.06 0.03 -0.04 7.75 7.68 1r16A1 SER 150 H 0.04 0.40 -0.44 -0.55 8.46 7.92 1r16A1 SER 150 HA -0.05 0.09 0.74 -0.75 4.49 4.51 1r16A1 SER 150 HB2 -0.01 0.09 0.13 -0.04 3.95 4.12 1r16A1 SER 150 HB3 -0.00 -0.16 0.19 -0.04 3.93 3.92 1r16A1 ALA 151 H -0.06 0.42 -0.26 -0.55 8.40 7.94 1r16A1 ALA 151 HA -0.11 0.02 0.49 -0.75 4.34 3.98 1r16A1 ALA 151 HB3 -0.07 0.00 0.01 -0.04 1.41 1.31 1r16A1 GLU 152 H -0.05 0.20 0.16 -0.55 8.60 8.36 1r16A1 GLU 152 HA -0.02 0.17 0.50 -0.75 4.29 4.19 1r16A1 GLU 152 HB2 -0.02 -0.10 -0.00 -0.04 2.09 1.93 1r16A1 GLU 152 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 1r16A1 GLU 152 HG2 -0.03 0.12 -0.30 -0.04 2.34 2.09 1r16A1 GLU 152 HG3 -0.03 0.16 -0.24 -0.04 2.34 2.19 1r16A1 GLY 153 H 0.00 0.72 0.34 -0.55 8.43 8.95 1r16A1 GLY 153 HA2 0.01 0.06 0.44 -0.51 4.01 4.01 1r16A1 GLY 153 HA3 0.00 -0.03 0.78 -0.51 4.01 4.25 1r16A1 GLU 154 H 0.01 0.10 0.29 -0.55 8.60 8.46 1r16A1 GLU 154 HA 0.01 0.06 0.72 -0.75 4.29 4.32 1r16A1 GLU 154 HB2 0.04 0.10 0.08 -0.04 2.09 2.27 1r16A1 GLU 154 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 1r16A1 GLU 154 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 1r16A1 GLU 154 HG3 0.02 -0.06 0.13 -0.04 2.34 2.39 1r16A1 VAL 155 H 0.01 0.63 0.41 -0.55 8.24 8.74 1r16A1 VAL 155 HA 0.01 0.30 0.89 -0.75 4.13 4.58 1r16A1 VAL 155 HB 0.20 -0.02 -0.01 -0.04 2.12 2.25 1r16A1 VAL 155 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 1r16A1 VAL 155 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 1r16A1 THR 156 H -0.01 0.60 0.31 -0.55 8.28 8.63 1r16A1 THR 156 HA 0.03 0.23 1.05 -0.75 4.39 4.95 1r16A1 THR 156 HB -0.31 0.02 0.11 -0.04 4.32 4.09 1r16A1 THR 156 HG23 -0.19 -0.02 -0.11 -0.04 1.22 0.86 1r16A1 TYR 157 H 0.07 0.69 0.31 -0.55 8.29 8.81 1r16A1 TYR 157 HA 0.04 0.25 0.92 -0.75 4.56 5.02 1r16A1 TYR 157 HB2 0.01 0.06 -0.26 -0.04 3.06 2.83 1r16A1 TYR 157 HB3 -0.09 -0.02 -0.02 -0.04 2.98 2.81 1r16A1 TYR 157 HD2 -0.19 0.02 -0.28 -0.04 7.15 6.65 1r16A1 TYR 157 HE2 -0.23 -0.04 -0.26 -0.04 6.85 6.28 1r16A1 MET 158 H 0.03 0.59 0.34 -0.55 8.47 8.88 1r16A1 MET 158 HA -0.20 0.23 1.09 -0.75 4.52 4.89 1r16A1 MET 158 HB2 -0.08 0.04 0.06 -0.04 2.15 2.13 1r16A1 MET 158 HB3 0.01 -0.09 0.18 -0.04 2.03 2.08 1r16A1 MET 158 HG2 -0.10 -0.00 -0.15 -0.04 2.63 2.34 1r16A1 MET 158 HG3 -0.15 0.05 0.03 -0.04 2.56 2.45 1r16A1 MET 158 HE3 -0.16 0.02 -0.09 -0.04 2.10 1.83 1r16A1 VAL 159 H -0.26 0.65 0.42 -0.55 8.24 8.50 1r16A1 VAL 159 HA -0.19 0.24 1.07 -0.75 4.13 4.49 1r16A1 VAL 159 HB -0.15 0.07 0.14 -0.04 2.12 2.14 1r16A1 VAL 159 HG13 -0.82 -0.00 -0.24 -0.04 0.97 -0.14 1r16A1 VAL 159 HG23 -0.18 -0.02 -0.13 -0.04 0.95 0.58 1r16A1 ASP 160 H -0.04 0.30 0.26 -0.55 8.40 8.37 1r16A1 ASP 160 HA -0.03 0.08 0.77 -0.75 4.63 4.70 1r16A1 ASP 160 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 1r16A1 ASP 160 HB3 0.02 0.06 0.21 -0.04 2.70 2.95 1r16A1 GLY 161 H -0.02 0.80 0.35 -0.55 8.43 9.00 1r16A1 GLY 161 HA2 0.04 0.16 0.99 -0.51 4.01 4.68 1r16A1 GLY 161 HA3 0.03 0.08 0.34 -0.51 4.01 3.94 1r16A1 SER 162 H 0.06 0.10 -0.03 -0.55 8.46 8.04 1r16A1 SER 162 HA 0.06 0.18 1.02 -0.75 4.49 4.99 1r16A1 SER 162 HB2 0.03 -0.01 0.16 -0.04 3.95 4.10 1r16A1 SER 162 HB3 0.03 0.31 0.08 -0.04 3.93 4.31 1r16A1 ASN 163 H 0.04 0.18 -0.22 -0.55 8.53 7.98 1r16A1 ASN 163 HA 0.02 0.27 0.94 -0.75 4.76 5.23 1r16A1 ASN 163 HB2 0.03 -0.03 0.02 -0.04 2.88 2.85 1r16A1 ASN 163 HB3 0.03 0.22 0.17 -0.04 2.79 3.17 1r16A1 ASN 163 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1r16A1 ASN 163 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1r16A1 PRO 164 HA 0.02 0.10 0.36 -0.51 4.44 4.41 1r16A1 PRO 164 HB2 0.01 0.05 0.01 -0.04 2.28 2.30 1r16A1 PRO 164 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1r16A1 PRO 164 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1r16A1 PRO 164 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1r16A1 PRO 164 HD2 0.01 0.07 0.26 -0.04 3.68 3.98 1r16A1 PRO 164 HD3 0.01 0.26 0.02 -0.04 3.65 3.90 1r16A1 LYS 165 H 0.01 0.02 -0.32 -0.55 8.42 7.59 1r16A1 LYS 165 HA 0.01 0.25 0.82 -0.75 4.32 4.64 1r16A1 LYS 165 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.82 1r16A1 LYS 165 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1r16A1 LYS 165 HG2 0.01 0.05 -0.08 -0.04 1.46 1.40 1r16A1 LYS 165 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.30 1r16A1 LYS 165 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1r16A1 LYS 165 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1r16A1 LYS 165 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1r16A1 LYS 165 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1r16A1 VAL 166 H 0.02 0.12 -0.29 -0.55 8.24 7.54 1r16A1 VAL 166 HA 0.01 0.25 0.96 -0.75 4.13 4.60 1r16A1 VAL 166 HB 0.03 -0.09 0.09 -0.04 2.12 2.11 1r16A1 VAL 166 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 1r16A1 VAL 166 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 1r16A1 PRO 167 HA 0.03 0.02 0.40 -0.51 4.44 4.37 1r16A1 PRO 167 HB2 0.02 0.07 0.02 -0.04 2.28 2.34 1r16A1 PRO 167 HB3 0.02 -0.00 0.11 -0.04 2.02 2.12 1r16A1 PRO 167 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1r16A1 PRO 167 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1r16A1 PRO 167 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 1r16A1 PRO 167 HD3 0.01 0.19 -0.03 -0.04 3.65 3.77 1r16A1 ALA 168 H 0.05 0.05 0.17 -0.55 8.40 8.12 1r16A1 ALA 168 HA 0.02 0.13 0.47 -0.75 4.34 4.21 1r16A1 ALA 168 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 1r16A1 TYR 169 H 0.14 0.07 -0.20 -0.55 8.29 7.75 1r16A1 TYR 169 HA 0.16 0.17 0.83 -0.75 4.56 4.97 1r16A1 TYR 169 HB2 0.17 0.02 -0.16 -0.04 3.06 3.05 1r16A1 TYR 169 HB3 0.09 -0.03 -0.09 -0.04 2.98 2.91 1r16A1 TYR 169 HD2 0.19 -0.01 -0.11 -0.04 7.15 7.17 1r16A1 TYR 169 HE2 0.13 0.02 -0.20 -0.04 6.85 6.75 1r16A1 ARG 170 H -0.50 0.20 0.06 -0.55 8.46 7.67 1r16A1 ARG 170 HA -0.39 0.24 0.73 -0.75 4.34 4.17 1r16A1 ARG 170 HB2 -0.13 -0.11 0.04 -0.04 1.90 1.66 1r16A1 ARG 170 HB3 -0.13 -0.04 -0.01 -0.04 1.80 1.57 1r16A1 ARG 170 HG2 -0.07 0.06 -0.03 -0.04 1.67 1.58 1r16A1 ARG 170 HG3 -0.07 0.13 -0.45 -0.04 1.67 1.23 1r16A1 ARG 170 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1r16A1 ARG 170 HD3 -0.01 0.06 -0.04 -0.04 3.22 3.18 1r16A1 PRO 171 HA -0.08 0.10 0.37 -0.51 4.44 4.32 1r16A1 PRO 171 HB2 -0.04 0.09 -0.04 -0.04 2.28 2.26 1r16A1 PRO 171 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 1r16A1 PRO 171 HG2 -0.07 0.01 0.06 -0.04 2.03 1.99 1r16A1 PRO 171 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 1r16A1 PRO 171 HD2 -0.16 0.11 0.20 -0.04 3.68 3.79 1r16A1 PRO 171 HD3 -0.16 0.16 0.04 -0.04 3.65 3.66 1r16A1 ASP 172 H -0.10 0.05 -0.31 -0.55 8.40 7.50 1r16A1 ASP 172 HA -0.09 0.19 0.52 -0.75 4.63 4.51 1r16A1 ASP 172 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1r16A1 ASP 172 HB3 -0.04 0.04 0.03 -0.04 2.70 2.68 1r16A1 SER 173 H -0.06 0.30 -0.31 -0.55 8.46 7.85 1r16A1 SER 173 HA 0.14 0.15 0.46 -0.75 4.49 4.49 1r16A1 SER 173 HB2 0.12 -0.08 0.19 -0.04 3.95 4.15 1r16A1 SER 173 HB3 0.03 0.07 0.10 -0.04 3.93 4.09 1r16A1 PHE 174 H 0.43 0.15 0.18 -0.55 8.34 8.56 1r16A1 PHE 174 HA 0.14 0.17 0.46 -0.75 4.62 4.63 1r16A1 PHE 174 HB2 0.01 -0.04 0.17 -0.04 3.15 3.24 1r16A1 PHE 174 HB3 0.13 0.06 0.00 -0.04 3.06 3.21 1r16A1 PHE 174 HD2 0.11 -0.02 -0.02 -0.04 7.28 7.31 1r16A1 PHE 174 HE2 0.14 -0.03 -0.20 -0.04 7.38 7.25 1r16A1 PHE 174 HZ 0.15 0.03 -0.05 -0.04 7.32 7.41 1r16A1 PHE 175 H 0.26 0.05 -0.13 -0.55 8.34 7.96 1r16A1 PHE 175 HA -0.14 0.09 0.46 -0.75 4.62 4.27 1r16A1 PHE 175 HB2 -0.06 0.03 0.05 -0.04 3.15 3.13 1r16A1 PHE 175 HB3 0.00 -0.04 0.04 -0.04 3.06 3.02 1r16A1 PHE 175 HD2 -0.23 -0.02 -0.13 -0.04 7.28 6.86 1r16A1 PHE 175 HE2 -0.52 0.06 -0.14 -0.04 7.38 6.74 1r16A1 PHE 175 HZ -0.41 0.08 -0.14 -0.04 7.32 6.81 1r16A1 GLY 176 H 0.10 -0.02 -0.35 -0.55 8.43 7.62 1r16A1 GLY 176 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 1r16A1 GLY 176 HA3 -0.00 0.08 0.24 -0.51 4.01 3.82 1r16A1 LYS 177 H -0.24 0.39 -0.18 -0.55 8.42 7.83 1r16A1 LYS 177 HA -0.30 0.15 0.63 -0.75 4.32 4.05 1r16A1 LYS 177 HB2 -1.08 -0.06 -0.01 -0.04 1.87 0.67 1r16A1 LYS 177 HB3 -0.95 -0.05 -0.06 -0.04 1.79 0.69 1r16A1 LYS 177 HG2 -0.28 -0.02 -0.01 -0.04 1.46 1.11 1r16A1 LYS 177 HG3 -0.26 0.09 -0.07 -0.04 1.46 1.18 1r16A1 LYS 177 HD2 -0.18 -0.02 -0.00 -0.04 1.69 1.45 1r16A1 LYS 177 HD3 -0.40 -0.04 -0.11 -0.04 1.68 1.09 1r16A1 LYS 177 HE2 -0.56 -0.00 -0.08 -0.04 2.99 2.31 1r16A1 LYS 177 HE3 -0.26 0.01 -0.04 -0.04 2.99 2.66 1r16A1 TYR 178 H -0.26 0.38 -0.05 -0.55 8.29 7.81 1r16A1 TYR 178 HA -0.14 0.32 1.16 -0.75 4.56 5.15 1r16A1 TYR 178 HB2 -0.10 -0.01 0.04 -0.04 3.06 2.95 1r16A1 TYR 178 HB3 -0.10 0.02 0.01 -0.04 2.98 2.86 1r16A1 TYR 178 HD2 -0.36 0.00 -0.00 -0.04 7.15 6.75 1r16A1 TYR 178 HE2 -0.67 -0.03 -0.08 -0.04 6.85 6.02 1r16A1 GLU 179 H -0.25 0.22 0.11 -0.55 8.60 8.14 1r16A1 GLU 179 HA -0.18 0.24 0.75 -0.75 4.29 4.35 1r16A1 GLU 179 HB2 -0.72 -0.07 0.19 -0.04 2.09 1.46 1r16A1 GLU 179 HB3 -0.99 0.03 -0.00 -0.04 1.99 0.99 1r16A1 GLU 179 HG2 0.14 0.11 -0.11 -0.04 2.34 2.44 1r16A1 GLU 179 HG3 0.06 0.01 -0.16 -0.04 2.34 2.21 1r16A1 LEU 180 H -0.93 0.53 0.15 -0.55 8.37 7.58 1r16A1 LEU 180 HA -0.51 0.02 0.29 -0.75 4.35 3.40 1r16A1 LEU 180 HB2 -1.13 -0.13 0.01 -0.04 1.64 0.35 1r16A1 LEU 180 HB3 -0.48 0.12 0.05 -0.04 1.64 1.29 1r16A1 LEU 180 HG -0.15 0.08 -0.28 -0.04 1.64 1.25 1r16A1 LEU 180 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1r16A1 LEU 180 HD23 -0.15 -0.03 -0.13 -0.04 0.89 0.54 1r16A1 PRO 181 HA -0.06 0.09 0.38 -0.51 4.44 4.33 1r16A1 PRO 181 HB2 -0.09 0.06 -0.21 -0.04 2.28 2.00 1r16A1 PRO 181 HB3 -0.08 -0.03 0.02 -0.04 2.02 1.89 1r16A1 PRO 181 HG2 -0.17 0.12 -0.13 -0.04 2.03 1.81 1r16A1 PRO 181 HG3 -0.13 -0.01 -0.03 -0.04 2.03 1.82 1r16A1 PRO 181 HD2 -0.24 -0.03 -0.76 -0.04 3.68 2.61 1r16A1 PRO 181 HD3 -0.32 0.07 -0.09 -0.04 3.65 3.26 1r16A1 ASN 182 H -0.11 0.30 -0.69 -0.55 8.53 7.48 1r16A1 ASN 182 HA 0.06 0.16 0.85 -0.75 4.76 5.07 1r16A1 ASN 182 HB2 -0.01 0.16 0.08 -0.04 2.88 3.08 1r16A1 ASN 182 HB3 0.10 -0.03 0.08 -0.04 2.79 2.89 1r16A1 ASN 182 HD21 0.01 -0.13 -0.02 -0.04 7.03 6.85 1r16A1 ASN 182 HD22 0.01 0.51 0.06 -0.04 7.74 8.28 1r16A1 LEU 183 H -0.04 0.27 -0.21 -0.55 8.37 7.85 1r16A1 LEU 183 HA -0.02 0.11 0.48 -0.75 4.35 4.17 1r16A1 LEU 183 HB2 0.01 0.08 0.11 -0.04 1.64 1.79 1r16A1 LEU 183 HB3 -0.25 0.01 -0.01 -0.04 1.64 1.35 1r16A1 LEU 183 HG -0.25 0.09 -0.04 -0.04 1.64 1.40 1r16A1 LEU 183 HD13 -0.32 -0.04 -0.09 -0.04 0.93 0.44 1r16A1 LEU 183 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.74 1r16A1 THR 184 H -0.01 0.17 0.21 -0.55 8.28 8.11 1r16A1 THR 184 HA 0.08 0.17 0.61 -0.75 4.39 4.50 1r16A1 THR 184 HB -0.03 -0.14 0.22 -0.04 4.32 4.33 1r16A1 THR 184 HG23 -0.26 0.06 0.13 -0.04 1.22 1.11 1r16A1 ASN 185 H 0.05 0.12 0.18 -0.55 8.53 8.33 1r16A1 ASN 185 HA 0.16 0.26 0.48 -0.75 4.76 4.90 1r16A1 ASN 185 HB2 0.03 0.04 0.16 -0.04 2.88 3.06 1r16A1 ASN 185 HB3 0.03 -0.01 0.16 -0.04 2.79 2.92 1r16A1 ASN 185 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.90 1r16A1 ASN 185 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1r16A1 LYS 186 H 0.03 0.04 -0.35 -0.55 8.42 7.58 1r16A1 LYS 186 HA 0.03 0.07 0.60 -0.75 4.32 4.26 1r16A1 LYS 186 HB2 -0.02 0.21 0.06 -0.04 1.87 2.08 1r16A1 LYS 186 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.81 1r16A1 LYS 186 HG2 -0.01 -0.11 0.02 -0.04 1.46 1.32 1r16A1 LYS 186 HG3 -0.04 0.08 0.03 -0.04 1.46 1.50 1r16A1 LYS 186 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1r16A1 LYS 186 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1r16A1 LYS 186 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1r16A1 LYS 186 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1r16A1 VAL 187 H 0.10 0.39 -0.36 -0.55 8.24 7.83 1r16A1 VAL 187 HA -0.02 0.05 0.62 -0.75 4.13 4.02 1r16A1 VAL 187 HB -0.12 0.29 0.04 -0.04 2.12 2.28 1r16A1 VAL 187 HG13 -0.51 -0.02 -0.22 -0.04 0.97 0.18 1r16A1 VAL 187 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.63 1r16A1 THR 188 H 0.01 0.41 0.18 -0.55 8.28 8.34 1r16A1 THR 188 HA 0.20 0.34 1.00 -0.75 4.39 5.18 1r16A1 THR 188 HB 0.08 -0.05 0.01 -0.04 4.32 4.31 1r16A1 THR 188 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 1r16A1 ARG 189 H -0.01 0.25 0.17 -0.55 8.46 8.32 1r16A1 ARG 189 HA 0.12 0.24 0.74 -0.75 4.34 4.69 1r16A1 ARG 189 HB2 0.06 0.07 -0.35 -0.04 1.90 1.64 1r16A1 ARG 189 HB3 0.03 -0.08 -0.08 -0.04 1.80 1.63 1r16A1 ARG 189 HG2 0.01 -0.01 -0.54 -0.04 1.67 1.09 1r16A1 ARG 189 HG3 0.05 -0.01 -0.40 -0.04 1.67 1.27 1r16A1 ARG 189 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.03 1r16A1 ARG 189 HD3 0.00 -0.03 -0.21 -0.04 3.22 2.94 1r16A1 VAL 190 H 0.11 0.64 0.15 -0.55 8.24 8.59 1r16A1 VAL 190 HA 0.04 0.20 0.84 -0.75 4.13 4.46 1r16A1 VAL 190 HB 0.28 0.02 0.14 -0.04 2.12 2.52 1r16A1 VAL 190 HG13 0.21 -0.03 -0.25 -0.04 0.97 0.86 1r16A1 VAL 190 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1r16A1 LYS 191 H 0.02 0.78 0.30 -0.55 8.42 8.97 1r16A1 LYS 191 HA -0.18 0.11 0.91 -0.75 4.32 4.41 1r16A1 LYS 191 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 1r16A1 LYS 191 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 1r16A1 LYS 191 HG2 -0.03 -0.03 -0.25 -0.04 1.46 1.11 1r16A1 LYS 191 HG3 0.01 0.12 -0.17 -0.04 1.46 1.37 1r16A1 LYS 191 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 1r16A1 LYS 191 HD3 0.05 0.03 -0.12 -0.04 1.68 1.60 1r16A1 LYS 191 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1r16A1 LYS 191 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1r16A1 VAL 192 H -0.28 0.73 0.37 -0.55 8.24 8.51 1r16A1 VAL 192 HA -0.04 0.27 0.93 -0.75 4.13 4.53 1r16A1 VAL 192 HB -0.14 -0.06 0.21 -0.04 2.12 2.09 1r16A1 VAL 192 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 1r16A1 VAL 192 HG23 0.16 0.02 -0.11 -0.04 0.95 0.97 1r16A1 ILE 193 H -0.14 0.64 0.35 -0.55 8.25 8.54 1r16A1 ILE 193 HA -0.12 0.22 0.99 -0.75 4.18 4.51 1r16A1 ILE 193 HB -0.15 -0.07 0.15 -0.04 1.89 1.78 1r16A1 ILE 193 HG12 -0.08 0.02 -0.12 -0.04 1.49 1.27 1r16A1 ILE 193 HG13 -0.08 0.01 -0.36 -0.04 1.21 0.74 1r16A1 ILE 193 HG23 -0.19 -0.02 -0.16 -0.04 0.93 0.53 1r16A1 ILE 193 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.68 1r16A1 VAL 194 H -0.16 0.76 0.31 -0.55 8.24 8.60 1r16A1 VAL 194 HA -0.18 0.12 0.80 -0.75 4.13 4.12 1r16A1 VAL 194 HB -0.26 -0.05 0.17 -0.04 2.12 1.93 1r16A1 VAL 194 HG13 -0.24 0.02 -0.22 -0.04 0.97 0.48 1r16A1 VAL 194 HG23 -0.08 0.00 -0.16 -0.04 0.95 0.67 1r16A1 LEU 195 H -0.17 0.82 0.36 -0.55 8.37 8.84 1r16A1 LEU 195 HA -0.18 0.06 0.74 -0.75 4.35 4.22 1r16A1 LEU 195 HB2 -0.12 0.13 0.13 -0.04 1.64 1.74 1r16A1 LEU 195 HB3 -0.07 -0.13 0.17 -0.04 1.64 1.57 1r16A1 LEU 195 HG -0.10 0.03 -0.05 -0.04 1.64 1.48 1r16A1 LEU 195 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 1r16A1 LEU 195 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.62 1r16A1 HIS 196 H -0.06 0.23 0.11 -0.55 8.41 8.15 1r16A1 HIS 196 HA -0.03 0.07 0.86 -0.75 4.63 4.79 1r16A1 HIS 196 HB2 -0.04 0.00 0.14 -0.04 3.26 3.33 1r16A1 HIS 196 HB3 -0.03 0.11 -0.02 -0.04 3.20 3.22 1r16A1 HIS 196 HD2 -0.02 -0.05 -0.20 -0.04 6.97 6.65 1r16A1 HIS 196 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.67 1r16A1 ARG 197 H 0.05 0.08 -0.02 -0.55 8.46 8.02 1r16A1 ARG 197 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1r16A1 ARG 197 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1r16A1 ARG 197 HB3 0.01 0.12 -0.02 -0.04 1.80 1.87 1r16A1 ARG 197 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 1r16A1 ARG 197 HG3 0.02 -0.10 0.03 -0.04 1.67 1.57 1r16A1 ARG 197 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 1r16A1 ARG 197 HD3 0.01 0.06 0.00 -0.04 3.22 3.25 1r16A1 LEU 198 H 0.00 0.10 0.14 -0.55 8.37 8.07 1r16A1 LEU 198 HA 0.00 0.05 0.39 -0.75 4.35 4.03 1r16A1 LEU 198 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 1r16A1 LEU 198 HB3 0.00 -0.06 0.04 -0.04 1.64 1.59 1r16A1 LEU 198 HG 0.00 -0.06 0.05 -0.04 1.64 1.60 1r16A1 LEU 198 HD13 0.01 0.01 -0.18 -0.04 0.93 0.74 1r16A1 LEU 198 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1r16A1 GLY 199 H -0.00 0.10 0.20 -0.55 8.43 8.18 1r16A1 GLY 199 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1r16A1 GLY 199 HA3 -0.00 0.08 0.43 -0.51 4.01 4.00 1r16A1 GLU 200 H -0.01 0.39 -0.22 -0.55 8.60 8.21 1r16A1 GLU 200 HA -0.01 0.17 0.89 -0.75 4.29 4.59 1r16A1 GLU 200 HB2 0.01 -0.01 -0.06 -0.04 2.09 1.98 1r16A1 GLU 200 HB3 0.00 0.05 0.10 -0.04 1.99 2.09 1r16A1 GLU 200 HG2 0.00 0.05 -0.07 -0.04 2.34 2.28 1r16A1 GLU 200 HG3 0.00 0.08 -0.35 -0.04 2.34 2.04 1r16A1 LYS 201 H -0.01 0.11 0.11 -0.55 8.42 8.08 1r16A1 LYS 201 HA -0.04 0.05 0.52 -0.75 4.32 4.09 1r16A1 LYS 201 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 1r16A1 LYS 201 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1r16A1 LYS 201 HG2 -0.02 0.08 -0.34 -0.04 1.46 1.14 1r16A1 LYS 201 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1r16A1 LYS 201 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1r16A1 LYS 201 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1r16A1 LYS 201 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 1r16A1 LYS 201 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1r16A1 ILE 202 H -0.09 0.10 0.15 -0.55 8.25 7.86 1r16A1 ILE 202 HA -0.18 0.03 0.49 -0.75 4.18 3.76 1r16A1 ILE 202 HB -0.17 -0.01 0.09 -0.04 1.89 1.76 1r16A1 ILE 202 HG12 -0.30 0.04 -0.02 -0.04 1.49 1.17 1r16A1 ILE 202 HG13 -0.17 -0.00 0.08 -0.04 1.21 1.07 1r16A1 ILE 202 HG23 -0.64 -0.01 -0.14 -0.04 0.93 0.10 1r16A1 ILE 202 HD13 -0.43 -0.00 -0.01 -0.04 0.88 0.39 1r16A1 ILE 203 H 0.02 0.42 0.39 -0.55 8.25 8.53 1r16A1 ILE 203 HA 0.00 0.23 1.02 -0.75 4.18 4.67 1r16A1 ILE 203 HB 0.04 -0.02 -0.14 -0.04 1.89 1.73 1r16A1 ILE 203 HG12 0.01 0.19 -0.27 -0.04 1.49 1.38 1r16A1 ILE 203 HG13 0.02 -0.13 -0.59 -0.04 1.21 0.47 1r16A1 ILE 203 HG23 0.02 -0.00 -0.27 -0.04 0.93 0.64 1r16A1 ILE 203 HD13 0.00 0.03 -0.21 -0.04 0.88 0.65 1r16A1 GLU 204 H 0.12 0.51 0.32 -0.55 8.60 9.01 1r16A1 GLU 204 HA 0.06 0.17 0.93 -0.75 4.29 4.70 1r16A1 GLU 204 HB2 0.07 -0.02 0.14 -0.04 2.09 2.24 1r16A1 GLU 204 HB3 0.06 -0.03 0.04 -0.04 1.99 2.02 1r16A1 GLU 204 HG2 0.05 0.09 -0.26 -0.04 2.34 2.19 1r16A1 GLU 204 HG3 0.05 0.05 0.07 -0.04 2.34 2.46 1r16A1 LYS 205 H 0.07 0.24 0.13 -0.55 8.42 8.31 1r16A1 LYS 205 HA 0.12 0.12 0.75 -0.75 4.32 4.56 1r16A1 LYS 205 HB2 0.06 0.13 -0.07 -0.04 1.87 1.95 1r16A1 LYS 205 HB3 0.08 0.05 -0.07 -0.04 1.79 1.81 1r16A1 LYS 205 HG2 0.04 0.07 -0.26 -0.04 1.46 1.26 1r16A1 LYS 205 HG3 0.05 -0.13 0.02 -0.04 1.46 1.36 1r16A1 LYS 205 HD2 0.03 0.10 -0.13 -0.04 1.69 1.65 1r16A1 LYS 205 HD3 0.02 0.03 -0.09 -0.04 1.68 1.60 1r16A1 LYS 205 HE2 0.02 0.04 -0.06 -0.04 2.99 2.94 1r16A1 LYS 205 HE3 0.03 -0.09 -0.06 -0.04 2.99 2.83 1r16A1 CYS 206 H 0.05 0.13 0.04 -0.55 8.50 8.17 1r16A1 CYS 206 HA 0.08 -0.01 0.34 -0.75 4.58 4.23 1r16A1 CYS 206 HB2 0.04 0.06 -0.02 -0.04 2.97 3.02 1r16A1 CYS 206 HB3 0.08 0.03 -0.01 -0.04 2.97 3.03 1r16A1 GLY 207 H 0.11 0.10 0.03 -0.55 8.43 8.13 1r16A1 GLY 207 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 1r16A1 GLY 207 HA3 0.05 0.14 0.45 -0.51 4.01 4.14 1r16A1 ALA 208 H 0.05 0.32 -0.27 -0.55 8.40 7.96 1r16A1 ALA 208 HA 0.03 0.20 0.73 -0.75 4.34 4.54 1r16A1 ALA 208 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1r16A1 GLY 209 H 0.03 0.22 0.14 -0.55 8.43 8.28 1r16A1 GLY 209 HA2 0.03 0.14 0.37 -0.51 4.01 4.04 1r16A1 GLY 209 HA3 0.04 0.04 0.46 -0.51 4.01 4.04 1r16A1 SER 210 H 0.07 0.18 0.25 -0.55 8.46 8.41 1r16A1 SER 210 HA 0.12 0.12 0.39 -0.75 4.49 4.36 1r16A1 SER 210 HB2 0.17 0.26 0.18 -0.04 3.95 4.52 1r16A1 SER 210 HB3 0.08 0.05 0.20 -0.04 3.93 4.21 1r16A1 LEU 211 H 0.08 0.30 -0.14 -0.55 8.37 8.07 1r16A1 LEU 211 HA 0.12 0.09 0.44 -0.75 4.35 4.24 1r16A1 LEU 211 HB2 0.08 0.24 0.08 -0.04 1.64 2.01 1r16A1 LEU 211 HB3 0.13 -0.05 -0.01 -0.04 1.64 1.67 1r16A1 LEU 211 HG 0.09 -0.10 -0.05 -0.04 1.64 1.54 1r16A1 LEU 211 HD13 0.05 0.02 -0.29 -0.04 0.93 0.66 1r16A1 LEU 211 HD23 0.13 0.02 -0.16 -0.04 0.89 0.83 1r16A1 LEU 212 H 0.04 0.32 -0.59 -0.55 8.37 7.59 1r16A1 LEU 212 HA -0.03 0.04 0.30 -0.75 4.35 3.91 1r16A1 LEU 212 HB2 0.02 -0.01 -0.48 -0.04 1.64 1.13 1r16A1 LEU 212 HB3 0.01 0.13 -0.12 -0.04 1.64 1.62 1r16A1 LEU 212 HG -0.02 -0.00 -0.20 -0.04 1.64 1.37 1r16A1 LEU 212 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 1r16A1 LEU 212 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 1r16A1 ASP 213 H 0.03 0.28 -0.29 -0.55 8.40 7.87 1r16A1 ASP 213 HA -0.03 0.06 0.30 -0.75 4.63 4.20 1r16A1 ASP 213 HB2 0.12 0.07 0.10 -0.04 2.71 2.97 1r16A1 ASP 213 HB3 0.09 0.01 -0.08 -0.04 2.70 2.67 1r16A1 LEU 214 H -0.06 0.45 -0.26 -0.55 8.37 7.96 1r16A1 LEU 214 HA -0.49 0.04 0.37 -0.75 4.35 3.51 1r16A1 LEU 214 HB2 -0.33 -0.04 0.03 -0.04 1.64 1.25 1r16A1 LEU 214 HB3 -0.07 0.08 0.10 -0.04 1.64 1.72 1r16A1 LEU 214 HG 0.06 0.04 -0.25 -0.04 1.64 1.44 1r16A1 LEU 214 HD13 -0.34 -0.01 -0.07 -0.04 0.93 0.47 1r16A1 LEU 214 HD23 0.29 -0.02 -0.13 -0.04 0.89 0.99 1r16A1 GLU 215 H -0.35 0.50 -0.17 -0.55 8.60 8.02 1r16A1 GLU 215 HA -1.60 0.02 0.34 -0.75 4.29 2.29 1r16A1 GLU 215 HB2 -0.64 -0.05 0.08 -0.04 2.09 1.44 1r16A1 GLU 215 HB3 -0.29 0.13 0.14 -0.04 1.99 1.92 1r16A1 GLU 215 HG2 -0.22 0.03 -0.25 -0.04 2.34 1.87 1r16A1 GLU 215 HG3 -0.50 -0.01 -0.02 -0.04 2.34 1.77 1r16A1 LYS 216 H -0.21 0.47 -0.23 -0.55 8.42 7.91 1r16A1 LYS 216 HA -0.13 0.01 0.40 -0.75 4.32 3.85 1r16A1 LYS 216 HB2 -0.10 0.13 0.14 -0.04 1.87 2.00 1r16A1 LYS 216 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.63 1r16A1 LYS 216 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 1r16A1 LYS 216 HG3 -0.09 0.21 0.05 -0.04 1.46 1.58 1r16A1 LYS 216 HD2 -0.04 -0.06 -0.11 -0.04 1.69 1.45 1r16A1 LYS 216 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 1r16A1 LYS 216 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1r16A1 LYS 216 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1r16A1 LEU 217 H -0.17 0.45 -0.15 -0.55 8.37 7.96 1r16A1 LEU 217 HA -0.10 0.01 0.35 -0.75 4.35 3.86 1r16A1 LEU 217 HB2 -0.12 -0.01 0.08 -0.04 1.64 1.56 1r16A1 LEU 217 HB3 -0.20 0.09 0.11 -0.04 1.64 1.60 1r16A1 LEU 217 HG -0.10 0.05 -0.21 -0.04 1.64 1.33 1r16A1 LEU 217 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.80 1r16A1 LEU 217 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1r16A1 VAL 218 H -0.18 0.55 -0.18 -0.55 8.24 7.88 1r16A1 VAL 218 HA 0.10 0.07 0.40 -0.75 4.13 3.94 1r16A1 VAL 218 HB -0.15 0.05 0.09 -0.04 2.12 2.07 1r16A1 VAL 218 HG13 0.34 0.02 -0.20 -0.04 0.97 1.09 1r16A1 VAL 218 HG23 0.09 -0.01 -0.07 -0.04 0.95 0.92 1r16A1 LYS 219 H -0.12 0.50 -0.11 -0.55 8.42 8.13 1r16A1 LYS 219 HA -0.02 0.17 0.48 -0.75 4.32 4.20 1r16A1 LYS 219 HB2 -0.09 0.07 0.18 -0.04 1.87 1.99 1r16A1 LYS 219 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.68 1r16A1 LYS 219 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 1r16A1 LYS 219 HG3 -0.07 0.12 0.08 -0.04 1.46 1.54 1r16A1 LYS 219 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.47 1r16A1 LYS 219 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1r16A1 LYS 219 HE2 0.07 -0.00 0.02 -0.04 2.99 3.04 1r16A1 LYS 219 HE3 0.12 -0.01 0.01 -0.04 2.99 3.07 1r16A1 ALA 220 H -0.13 0.64 -0.09 -0.55 8.40 8.27 1r16A1 ALA 220 HA -0.23 -0.04 0.39 -0.75 4.34 3.71 1r16A1 ALA 220 HB3 -0.13 0.01 0.08 -0.04 1.41 1.32 1r16A1 LYS 221 H -0.22 0.34 -0.72 -0.55 8.42 7.26 1r16A1 LYS 221 HA -0.38 0.10 0.80 -0.75 4.32 4.09 1r16A1 LYS 221 HB2 -0.17 0.07 0.07 -0.04 1.87 1.80 1r16A1 LYS 221 HB3 -0.47 0.00 0.11 -0.04 1.79 1.39 1r16A1 LYS 221 HG2 -0.13 -0.04 -0.03 -0.04 1.46 1.22 1r16A1 LYS 221 HG3 -0.13 -0.00 -0.14 -0.04 1.46 1.15 1r16A1 LYS 221 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.55 1r16A1 LYS 221 HD3 0.05 0.09 -0.05 -0.04 1.68 1.72 1r16A1 LYS 221 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1r16A1 LYS 221 HE3 -0.06 -0.04 -0.09 -0.04 2.99 2.75 1r16A1 HIS 222 H -0.50 0.59 -0.31 -0.55 8.41 7.64 1r16A1 HIS 222 HA -0.10 0.00 0.34 -0.75 4.63 4.12 1r16A1 HIS 222 HB2 -0.26 0.18 0.09 -0.04 3.26 3.23 1r16A1 HIS 222 HB3 -0.11 -0.11 0.16 -0.04 3.20 3.10 1r16A1 HIS 222 HD2 -0.16 0.04 -0.19 -0.04 6.97 6.62 1r16A1 HIS 222 HE1 -0.05 -0.09 -0.01 -0.04 7.75 7.56 1r16A1 PHE 223 H -0.03 0.37 -0.08 -0.55 8.34 8.05 1r16A1 PHE 223 HA 0.06 0.26 0.84 -0.75 4.62 5.03 1r16A1 PHE 223 HB2 0.05 -0.05 -0.09 -0.04 3.15 3.02 1r16A1 PHE 223 HB3 0.07 -0.12 -0.17 -0.04 3.06 2.80 1r16A1 PHE 223 HD2 0.02 -0.02 -0.16 -0.04 7.28 7.07 1r16A1 PHE 223 HE2 -0.01 0.09 -0.07 -0.04 7.38 7.35 1r16A1 PHE 223 HZ -0.01 0.15 -0.30 -0.04 7.32 7.12 1r16A1 ALA 224 H 0.22 0.70 0.33 -0.55 8.40 9.11 1r16A1 ALA 224 HA 0.14 0.06 0.60 -0.75 4.34 4.39 1r16A1 ALA 224 HB3 0.10 -0.03 0.10 -0.04 1.41 1.54 1r16A1 PHE 225 H 0.18 0.20 0.18 -0.55 8.34 8.34 1r16A1 PHE 225 HA 0.06 0.29 0.94 -0.75 4.62 5.15 1r16A1 PHE 225 HB2 0.05 0.12 -0.23 -0.04 3.15 3.05 1r16A1 PHE 225 HB3 0.03 -0.05 0.05 -0.04 3.06 3.05 1r16A1 PHE 225 HD2 0.04 0.03 -0.08 -0.04 7.28 7.23 1r16A1 PHE 225 HE2 0.03 -0.08 -0.13 -0.04 7.38 7.16 1r16A1 PHE 225 HZ 0.02 -0.11 -0.08 -0.04 7.32 7.11 1r16A1 ASP 226 H -0.71 0.56 0.39 -0.55 8.40 8.10 1r16A1 ASP 226 HA -0.25 0.09 0.30 -0.75 4.63 4.02 1r16A1 ASP 226 HB2 -0.11 -0.06 0.16 -0.04 2.71 2.66 1r16A1 ASP 226 HB3 -0.08 0.15 0.17 -0.04 2.70 2.90 1r16A1 CYS 227 H -0.15 0.29 0.18 -0.55 8.50 8.27 1r16A1 CYS 227 HA -0.20 0.30 0.96 -0.75 4.58 4.88 1r16A1 CYS 227 HB2 -0.24 0.07 -0.34 -0.04 2.97 2.42 1r16A1 CYS 227 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.91 1r16A1 VAL 228 H -0.10 0.62 0.37 -0.55 8.24 8.58 1r16A1 VAL 228 HA -0.05 0.19 0.90 -0.75 4.13 4.42 1r16A1 VAL 228 HB -0.06 0.02 -0.01 -0.04 2.12 2.02 1r16A1 VAL 228 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.79 1r16A1 VAL 228 HG23 -0.08 0.01 0.03 -0.04 0.95 0.87 1r16A1 GLU 229 H -0.05 0.26 0.14 -0.55 8.60 8.40 1r16A1 GLU 229 HA -0.18 0.18 0.92 -0.75 4.29 4.45 1r16A1 GLU 229 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 1r16A1 GLU 229 HB3 0.01 0.06 0.02 -0.04 1.99 2.05 1r16A1 GLU 229 HG2 -0.10 0.06 0.01 -0.04 2.34 2.27 1r16A1 GLU 229 HG3 -0.04 -0.11 -0.23 -0.04 2.34 1.93 1r16A1 ASN 230 H -0.19 0.50 0.24 -0.55 8.53 8.54 1r16A1 ASN 230 HA -0.14 -0.01 0.33 -0.75 4.76 4.19 1r16A1 ASN 230 HB2 -0.02 0.03 -0.09 -0.04 2.88 2.77 1r16A1 ASN 230 HB3 -0.08 0.02 0.18 -0.04 2.79 2.87 1r16A1 ASN 230 HD21 0.02 0.39 0.12 -0.04 7.03 7.52 1r16A1 ASN 230 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 1r16A1 PRO 231 HA -0.08 0.15 0.48 -0.51 4.44 4.48 1r16A1 PRO 231 HB2 -0.05 -0.01 0.00 -0.04 2.28 2.18 1r16A1 PRO 231 HB3 -0.06 0.09 0.03 -0.04 2.02 2.04 1r16A1 PRO 231 HG2 -0.18 -0.13 0.00 -0.04 2.03 1.68 1r16A1 PRO 231 HG3 -0.11 0.12 -0.04 -0.04 2.03 1.96 1r16A1 PRO 231 HD2 -0.17 0.04 0.01 -0.04 3.68 3.52 1r16A1 PRO 231 HD3 -0.12 0.11 -0.36 -0.04 3.65 3.24 1r16A1 ARG 232 H -0.09 0.19 0.16 -0.55 8.46 8.17 1r16A1 ARG 232 HA -0.36 0.12 0.23 -0.75 4.34 3.58 1r16A1 ARG 232 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.93 1r16A1 ARG 232 HB3 -0.20 0.05 -0.04 -0.04 1.80 1.58 1r16A1 ARG 232 HG2 -0.24 0.05 0.06 -0.04 1.67 1.51 1r16A1 ARG 232 HG3 -0.13 0.01 0.12 -0.04 1.67 1.63 1r16A1 ARG 232 HD2 -0.01 0.03 0.04 -0.04 3.22 3.25 1r16A1 ARG 232 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1r16A1 ALA 233 H -0.01 0.10 -0.20 -0.55 8.40 7.74 1r16A1 ALA 233 HA 0.20 0.11 0.38 -0.75 4.34 4.28 1r16A1 ALA 233 HB3 0.23 0.03 0.02 -0.04 1.41 1.66 1r16A1 VAL 234 H -0.17 0.15 -0.24 -0.55 8.24 7.43 1r16A1 VAL 234 HA -0.27 0.10 0.41 -0.75 4.13 3.62 1r16A1 VAL 234 HB -0.26 0.12 0.04 -0.04 2.12 1.98 1r16A1 VAL 234 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.51 1r16A1 VAL 234 HG23 -0.82 -0.00 -0.06 -0.04 0.95 0.03 1r16A1 LEU 235 H -0.21 0.60 -0.23 -0.55 8.37 7.98 1r16A1 LEU 235 HA -0.11 -0.04 0.36 -0.75 4.35 3.80 1r16A1 LEU 235 HB2 -0.19 0.06 -0.04 -0.04 1.64 1.42 1r16A1 LEU 235 HB3 -0.44 0.09 0.04 -0.04 1.64 1.30 1r16A1 LEU 235 HG -0.20 -0.00 -0.30 -0.04 1.64 1.10 1r16A1 LEU 235 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 1r16A1 LEU 235 HD23 -0.22 0.04 -0.02 -0.04 0.89 0.65 1r16A1 PHE 236 H -0.27 0.64 -0.18 -0.55 8.34 7.97 1r16A1 PHE 236 HA 0.00 0.03 0.35 -0.75 4.62 4.24 1r16A1 PHE 236 HB2 0.02 0.08 0.11 -0.04 3.15 3.32 1r16A1 PHE 236 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 1r16A1 PHE 236 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.16 1r16A1 PHE 236 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1r16A1 PHE 236 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 1r16A1 LEU 237 H 0.09 0.38 -0.35 -0.55 8.37 7.94 1r16A1 LEU 237 HA 0.09 0.04 0.40 -0.75 4.35 4.13 1r16A1 LEU 237 HB2 0.12 0.08 0.10 -0.04 1.64 1.90 1r16A1 LEU 237 HB3 0.02 0.11 0.15 -0.04 1.64 1.87 1r16A1 LEU 237 HG 0.04 -0.06 -0.17 -0.04 1.64 1.41 1r16A1 LEU 237 HD13 0.07 -0.00 0.03 -0.04 0.93 0.98 1r16A1 LEU 237 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1r16A1 LEU 238 H -0.00 0.46 -0.16 -0.55 8.37 8.12 1r16A1 LEU 238 HA 0.01 -0.01 0.42 -0.75 4.35 4.01 1r16A1 LEU 238 HB2 -0.02 0.18 0.16 -0.04 1.64 1.92 1r16A1 LEU 238 HB3 -0.01 -0.12 0.05 -0.04 1.64 1.53 1r16A1 LEU 238 HG -0.06 0.23 0.02 -0.04 1.64 1.79 1r16A1 LEU 238 HD13 -0.04 -0.05 -0.07 -0.04 0.93 0.73 1r16A1 LEU 238 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74 1r16A1 CYS 239 H 0.06 0.64 -0.12 -0.55 8.50 8.53 1r16A1 CYS 239 HA 0.04 0.02 0.22 -0.75 4.58 4.10 1r16A1 CYS 239 HB2 0.17 0.09 0.08 -0.04 2.97 3.26 1r16A1 CYS 239 HB3 0.10 0.00 -0.01 -0.04 2.97 3.01 1r16A1 SER 240 H 0.07 0.41 -0.43 -0.55 8.46 7.96 1r16A1 SER 240 HA 0.03 0.03 0.41 -0.75 4.49 4.21 1r16A1 SER 240 HB2 0.03 -0.07 0.10 -0.04 3.95 3.96 1r16A1 SER 240 HB3 0.05 0.04 0.10 -0.04 3.93 4.07 1r16A1 ASP 241 H 0.03 0.42 -0.37 -0.55 8.40 7.93 1r16A1 ASP 241 HA 0.01 0.13 0.71 -0.75 4.63 4.73 1r16A1 ASP 241 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 1r16A1 ASP 241 HB3 0.01 -0.08 0.12 -0.04 2.70 2.72 1r16A1 ASN 242 H 0.02 0.38 -0.43 -0.55 8.53 7.96 1r16A1 ASN 242 HA 0.01 0.07 0.64 -0.75 4.76 4.72 1r16A1 ASN 242 HB2 0.01 0.06 -0.26 -0.04 2.88 2.64 1r16A1 ASN 242 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1r16A1 ASN 242 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 1r16A1 ASN 242 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68 1r16A1 PRO 243 HA 0.03 0.13 0.52 -0.51 4.44 4.62 1r16A1 PRO 243 HB2 0.01 -0.02 0.05 -0.04 2.28 2.29 1r16A1 PRO 243 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 1r16A1 PRO 243 HG2 0.01 -0.04 0.01 -0.04 2.03 1.97 1r16A1 PRO 243 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1r16A1 PRO 243 HD2 0.01 0.05 0.04 -0.04 3.68 3.73 1r16A1 PRO 243 HD3 0.01 0.26 -0.19 -0.04 3.65 3.70 1r16A1 ASN 244 H 0.01 0.05 -0.35 -0.55 8.53 7.70 1r16A1 ASN 244 HA 0.01 0.28 0.78 -0.75 4.76 5.07 1r16A1 ASN 244 HB2 0.01 -0.03 -0.01 -0.04 2.88 2.81 1r16A1 ASN 244 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1r16A1 ASN 244 HD21 0.00 0.01 -0.05 -0.04 7.03 6.96 1r16A1 ASN 244 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 1r16A1 ALA 245 H 0.01 0.36 -0.26 -0.55 8.40 7.97 1r16A1 ALA 245 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1r16A1 ALA 245 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1r16A1 ARG 246 H 0.00 0.11 0.18 -0.55 8.46 8.20 1r16A1 ARG 246 HA 0.01 0.18 0.37 -0.75 4.34 4.14 1r16A1 ARG 246 HB2 0.00 0.04 0.16 -0.04 1.90 2.05 1r16A1 ARG 246 HB3 -0.00 -0.06 0.11 -0.04 1.80 1.81 1r16A1 ARG 246 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 1r16A1 ARG 246 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1r16A1 ARG 246 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.19 1r16A1 ARG 246 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1r16A1 GLU 247 H 0.00 -0.00 -0.22 -0.55 8.60 7.83 1r16A1 GLU 247 HA -0.00 0.12 0.46 -0.75 4.29 4.12 1r16A1 GLU 247 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.03 1r16A1 GLU 247 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 1r16A1 GLU 247 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1r16A1 GLU 247 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1r16A1 CYS 248 H 0.02 0.38 -0.62 -0.55 8.50 7.74 1r16A1 CYS 248 HA 0.06 0.13 0.61 -0.75 4.58 4.62 1r16A1 CYS 248 HB2 0.03 0.20 -0.03 -0.04 2.97 3.14 1r16A1 CYS 248 HB3 0.07 -0.02 0.12 -0.04 2.97 3.09 1r16A1 ARG 249 H 0.03 0.22 -0.33 -0.55 8.46 7.82 1r16A1 ARG 249 HA 0.03 0.02 0.48 -0.75 4.34 4.11 1r16A1 ARG 249 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1r16A1 ARG 249 HB3 0.02 0.05 0.01 -0.04 1.80 1.83 1r16A1 ARG 249 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1r16A1 ARG 249 HG3 0.01 0.04 0.02 -0.04 1.67 1.71 1r16A1 ARG 249 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1r16A1 ARG 249 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1r16A1 LEU 250 H 0.03 0.10 0.24 -0.55 8.37 8.19 1r16A1 LEU 250 HA 0.06 0.12 0.68 -0.75 4.35 4.45 1r16A1 LEU 250 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 1r16A1 LEU 250 HB3 0.02 -0.09 0.02 -0.04 1.64 1.54 1r16A1 LEU 250 HG 0.05 -0.03 0.02 -0.04 1.64 1.64 1r16A1 LEU 250 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 1r16A1 LEU 250 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1r16A1 ALA 251 H 0.03 0.12 0.04 -0.55 8.40 8.05 1r16A1 ALA 251 HA 0.02 0.11 0.13 -0.75 4.34 3.84 1r16A1 ALA 251 HB3 0.02 0.01 0.07 -0.04 1.41 1.47