============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 17.486 23.728 44.917 -99.200 -91.000 HIS 17 0.900 9.760 27.094 41.007 -99.200 -91.000 TRP 33 1.040 5.043 20.480 43.312 -99.200 -91.000 TRP6 33 1.020 7.272 20.018 43.885 -99.200 -91.000 HIS 44 0.900 -0.073 11.719 34.230 -99.200 -91.000 TYR 47 0.840 5.820 19.747 21.223 -99.200 -91.000 TYR 60 0.840 2.577 15.568 45.655 -99.200 -91.000 TYR 70 0.840 7.139 29.065 26.428 -99.200 -91.000 TRP 81 1.040 18.196 11.298 14.841 -99.200 -91.000 TRP6 81 1.020 17.350 9.166 15.288 -99.200 -91.000 TYR 93 0.840 17.586 21.548 53.451 -99.200 -91.000 TRP 102 1.040 10.839 8.291 32.491 -99.200 -91.000 TRP6 102 1.020 13.106 8.043 31.958 -99.200 -91.000 PHE 104 1.000 9.862 9.745 25.254 -99.200 -91.000 HIS 114 0.900 -2.281 2.026 7.013 -99.200 -91.000 HIS 120 0.900 5.321 2.557 25.934 -99.200 -91.000 PHE 121 1.000 11.641 5.067 27.939 -99.200 -91.000 PHE 123 1.000 13.215 1.880 32.120 -99.200 -91.000 PHE 126 1.000 13.298 2.566 37.348 -99.200 -91.000 PHE 162 1.000 15.296 3.560 26.553 -99.200 -91.000 TYR 163 0.840 22.913 2.298 25.528 -99.200 -91.000 HIS 167 0.900 13.933 10.864 13.430 -99.200 -91.000 TRP 169 1.040 13.147 18.357 15.268 -99.200 -91.000 TRP6 169 1.020 14.154 18.783 13.182 -99.200 -91.000 PHE 178 1.000 7.689 15.498 24.229 -99.200 -91.000 PHE 182 1.000 8.699 12.888 36.287 -99.200 -91.000 PHE 184 1.000 7.045 13.784 41.783 -99.200 -91.000 HIS 192 0.900 13.017 24.578 56.411 -99.200 -91.000 PHE 199 1.000 10.836 13.852 30.086 -99.200 -91.000 PHE 200 1.000 18.018 15.270 31.159 -99.200 -91.000 PHE 220 1.000 18.770 24.558 32.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apnA1 ALA 1 HA -0.00 -0.08 0.14 -0.75 4.34 3.65 1apnA1 ALA 1 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1apnA1 ASP 2 H -0.02 0.04 0.10 -0.55 8.40 7.98 1apnA1 ASP 2 HA -0.00 -0.03 0.44 -0.75 4.63 4.29 1apnA1 ASP 2 HB2 -0.07 0.09 0.09 -0.04 2.71 2.79 1apnA1 ASP 2 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.69 1apnA1 THR 3 H 0.02 -0.01 0.25 -0.55 8.28 7.99 1apnA1 THR 3 HA 0.06 0.19 0.77 -0.75 4.39 4.65 1apnA1 THR 3 HB 0.06 -0.15 0.18 -0.04 4.32 4.37 1apnA1 THR 3 HG23 0.08 0.04 -0.10 -0.04 1.22 1.20 1apnA1 ILE 4 H 0.10 0.22 0.08 -0.55 8.25 8.10 1apnA1 ILE 4 HA 0.05 0.39 1.06 -0.75 4.18 4.92 1apnA1 ILE 4 HB 0.09 -0.02 -0.09 -0.04 1.89 1.83 1apnA1 ILE 4 HG12 -0.10 -0.11 -0.56 -0.04 1.49 0.68 1apnA1 ILE 4 HG13 -0.45 0.13 -0.22 -0.04 1.21 0.64 1apnA1 ILE 4 HG23 -0.17 -0.02 -0.35 -0.04 0.93 0.35 1apnA1 ILE 4 HD13 -0.21 0.02 -0.14 -0.04 0.88 0.52 1apnA1 VAL 5 H 0.07 0.52 0.29 -0.55 8.24 8.57 1apnA1 VAL 5 HA 0.12 0.25 0.73 -0.75 4.13 4.48 1apnA1 VAL 5 HB 0.07 -0.02 0.12 -0.04 2.12 2.25 1apnA1 VAL 5 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 1apnA1 VAL 5 HG23 0.09 -0.01 -0.09 -0.04 0.95 0.90 1apnA1 ALA 6 H 0.14 0.50 0.21 -0.55 8.40 8.71 1apnA1 ALA 6 HA 0.12 0.23 0.89 -0.75 4.34 4.82 1apnA1 ALA 6 HB3 0.11 -0.01 -0.13 -0.04 1.41 1.34 1apnA1 VAL 7 H 0.22 0.56 0.27 -0.55 8.24 8.73 1apnA1 VAL 7 HA 0.11 0.29 0.90 -0.75 4.13 4.68 1apnA1 VAL 7 HB 0.26 -0.08 0.21 -0.04 2.12 2.47 1apnA1 VAL 7 HG13 0.07 -0.00 -0.09 -0.04 0.97 0.91 1apnA1 VAL 7 HG23 0.24 -0.00 -0.11 -0.04 0.95 1.03 1apnA1 GLU 8 H 0.04 0.56 0.21 -0.55 8.60 8.86 1apnA1 GLU 8 HA -0.04 0.27 1.17 -0.75 4.29 4.94 1apnA1 GLU 8 HB2 0.01 0.07 -0.04 -0.04 2.09 2.08 1apnA1 GLU 8 HB3 0.05 -0.04 -0.19 -0.04 1.99 1.76 1apnA1 GLU 8 HG2 0.12 0.03 -0.17 -0.04 2.34 2.28 1apnA1 GLU 8 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 1apnA1 LEU 9 H -0.22 0.64 0.34 -0.55 8.37 8.58 1apnA1 LEU 9 HA -0.56 0.24 0.96 -0.75 4.35 4.24 1apnA1 LEU 9 HB2 -0.98 -0.07 0.07 -0.04 1.64 0.62 1apnA1 LEU 9 HB3 -1.97 0.01 -0.00 -0.04 1.64 -0.36 1apnA1 LEU 9 HG -0.43 0.06 -0.06 -0.04 1.64 1.17 1apnA1 LEU 9 HD13 -0.97 -0.01 -0.11 -0.04 0.93 -0.19 1apnA1 LEU 9 HD23 -0.53 -0.00 -0.25 -0.04 0.89 0.07 1apnA1 ASP 10 H -0.31 0.60 0.35 -0.55 8.40 8.48 1apnA1 ASP 10 HA 0.14 0.20 0.74 -0.75 4.63 4.96 1apnA1 ASP 10 HB2 0.27 0.01 0.27 -0.04 2.71 3.22 1apnA1 ASP 10 HB3 0.07 0.00 -0.26 -0.04 2.70 2.47 1apnA1 THR 11 H -0.03 0.37 0.32 -0.55 8.28 8.38 1apnA1 THR 11 HA 0.08 0.20 0.79 -0.75 4.39 4.71 1apnA1 THR 11 HB -0.08 0.07 0.18 -0.04 4.32 4.44 1apnA1 THR 11 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1apnA1 TYR 12 H 0.19 0.04 0.02 -0.55 8.29 7.99 1apnA1 TYR 12 HA 0.07 0.02 0.50 -0.75 4.56 4.40 1apnA1 TYR 12 HB2 0.10 0.08 -0.02 -0.04 3.06 3.18 1apnA1 TYR 12 HB3 0.07 -0.08 -0.06 -0.04 2.98 2.87 1apnA1 TYR 12 HD2 0.07 0.05 -0.04 -0.04 7.15 7.19 1apnA1 TYR 12 HE2 0.06 0.04 -0.33 -0.04 6.85 6.58 1apnA1 PRO 13 HA 0.08 0.15 0.45 -0.51 4.44 4.61 1apnA1 PRO 13 HB2 0.11 -0.14 0.18 -0.04 2.28 2.39 1apnA1 PRO 13 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 1apnA1 PRO 13 HG2 0.12 -0.01 0.10 -0.04 2.03 2.21 1apnA1 PRO 13 HG3 0.08 0.14 0.10 -0.04 2.03 2.30 1apnA1 PRO 13 HD2 0.28 -0.02 0.22 -0.04 3.68 4.11 1apnA1 PRO 13 HD3 0.07 0.21 0.25 -0.04 3.65 4.15 1apnA1 ASN 14 H 0.14 0.02 -0.08 -0.55 8.53 8.06 1apnA1 ASN 14 HA 0.05 -0.18 0.26 -0.75 4.76 4.13 1apnA1 ASN 14 HB2 0.08 0.06 -0.01 -0.04 2.88 2.97 1apnA1 ASN 14 HB3 0.03 0.05 -0.00 -0.04 2.79 2.83 1apnA1 ASN 14 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1apnA1 ASN 14 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 1apnA1 THR 15 H 0.03 -0.02 -0.14 -0.55 8.28 7.60 1apnA1 THR 15 HA 0.01 0.20 0.52 -0.75 4.39 4.37 1apnA1 THR 15 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1apnA1 THR 15 HG23 0.03 0.12 0.06 -0.04 1.22 1.39 1apnA1 PRO 23 HA 0.23 0.25 0.47 -0.51 4.44 4.87 1apnA1 PRO 23 HB2 -0.02 0.12 0.05 -0.04 2.28 2.38 1apnA1 PRO 23 HB3 -0.07 -0.08 0.03 -0.04 2.02 1.86 1apnA1 PRO 23 HG2 -0.03 0.04 0.18 -0.04 2.03 2.18 1apnA1 PRO 23 HG3 -0.12 -0.05 0.11 -0.04 2.03 1.92 1apnA1 PRO 23 HD2 0.02 -0.04 0.09 -0.04 3.68 3.71 1apnA1 PRO 23 HD3 0.02 0.01 0.12 -0.04 3.65 3.75 1apnA1 HIS 24 H 0.11 0.50 0.35 -0.55 8.41 8.83 1apnA1 HIS 24 HA 0.25 -0.01 0.79 -0.75 4.63 4.90 1apnA1 HIS 24 HB2 0.09 0.12 0.11 -0.04 3.26 3.54 1apnA1 HIS 24 HB3 0.12 0.05 -0.07 -0.04 3.20 3.26 1apnA1 HIS 24 HD2 0.04 0.04 -0.49 -0.04 6.97 6.53 1apnA1 HIS 24 HE1 0.12 -0.00 -0.18 -0.04 7.75 7.65 1apnA1 ILE 25 H 0.14 0.37 0.18 -0.55 8.25 8.39 1apnA1 ILE 25 HA -0.23 0.26 0.99 -0.75 4.18 4.45 1apnA1 ILE 25 HB -0.29 -0.04 -0.07 -0.04 1.89 1.45 1apnA1 ILE 25 HG12 -0.03 0.02 -0.24 -0.04 1.49 1.20 1apnA1 ILE 25 HG13 -0.18 0.08 -0.07 -0.04 1.21 1.00 1apnA1 ILE 25 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 1apnA1 ILE 25 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.50 1apnA1 GLY 26 H -0.01 0.62 0.35 -0.55 8.43 8.85 1apnA1 GLY 26 HA2 0.07 0.24 0.94 -0.51 4.01 4.75 1apnA1 GLY 26 HA3 0.12 0.01 0.33 -0.51 4.01 3.96 1apnA1 ILE 27 H 0.00 0.62 0.31 -0.55 8.25 8.63 1apnA1 ILE 27 HA 0.07 0.27 1.06 -0.75 4.18 4.82 1apnA1 ILE 27 HB -0.03 -0.03 0.11 -0.04 1.89 1.89 1apnA1 ILE 27 HG12 0.12 0.03 -0.07 -0.04 1.49 1.52 1apnA1 ILE 27 HG13 0.07 -0.06 -0.35 -0.04 1.21 0.83 1apnA1 ILE 27 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 1apnA1 ILE 27 HD13 0.14 0.00 -0.26 -0.04 0.88 0.73 1apnA1 ASP 28 H 0.08 0.71 0.23 -0.55 8.40 8.88 1apnA1 ASP 28 HA -0.05 0.09 0.93 -0.75 4.63 4.85 1apnA1 ASP 28 HB2 0.23 -0.10 0.01 -0.04 2.71 2.81 1apnA1 ASP 28 HB3 0.03 0.31 -0.16 -0.04 2.70 2.83 1apnA1 ILE 29 H -0.06 0.25 0.05 -0.55 8.25 7.95 1apnA1 ILE 29 HA 0.09 0.14 0.98 -0.75 4.18 4.64 1apnA1 ILE 29 HB 0.03 0.01 0.19 -0.04 1.89 2.09 1apnA1 ILE 29 HG12 -0.05 -0.06 -0.22 -0.04 1.49 1.12 1apnA1 ILE 29 HG13 0.24 0.02 -0.07 -0.04 1.21 1.36 1apnA1 ILE 29 HG23 0.10 0.01 -0.05 -0.04 0.93 0.95 1apnA1 ILE 29 HD13 0.15 0.01 -0.12 -0.04 0.88 0.88 1apnA1 LYS 30 H 0.14 0.72 0.16 -0.55 8.42 8.89 1apnA1 LYS 30 HA 0.20 0.02 0.40 -0.75 4.32 4.18 1apnA1 LYS 30 HB2 0.05 0.12 -0.26 -0.04 1.87 1.73 1apnA1 LYS 30 HB3 0.06 -0.01 0.06 -0.04 1.79 1.86 1apnA1 LYS 30 HG2 0.10 -0.10 0.09 -0.04 1.46 1.51 1apnA1 LYS 30 HG3 0.08 -0.06 -0.14 -0.04 1.46 1.31 1apnA1 LYS 30 HD2 0.06 0.02 0.03 -0.04 1.69 1.76 1apnA1 LYS 30 HD3 0.07 0.06 0.01 -0.04 1.68 1.79 1apnA1 LYS 30 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 1apnA1 LYS 30 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 1apnA1 SER 31 H -0.11 0.26 -0.47 -0.55 8.46 7.60 1apnA1 SER 31 HA -0.32 0.19 0.84 -0.75 4.49 4.45 1apnA1 SER 31 HB2 -0.13 0.06 0.01 -0.04 3.95 3.85 1apnA1 SER 31 HB3 -0.11 0.06 -0.00 -0.04 3.93 3.84 1apnA1 VAL 32 H -0.58 0.29 0.04 -0.55 8.24 7.45 1apnA1 VAL 32 HA -0.90 0.09 0.25 -0.75 4.13 2.82 1apnA1 VAL 32 HB -0.51 0.01 -0.00 -0.04 2.12 1.57 1apnA1 VAL 32 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.60 1apnA1 VAL 32 HG23 -0.02 -0.03 -0.07 -0.04 0.95 0.80 1apnA1 ARG 33 H -0.25 0.09 -0.36 -0.55 8.46 7.39 1apnA1 ARG 33 HA -0.11 0.07 0.54 -0.75 4.34 4.09 1apnA1 ARG 33 HB2 -0.12 -0.04 0.03 -0.04 1.90 1.74 1apnA1 ARG 33 HB3 -0.09 0.06 -0.01 -0.04 1.80 1.72 1apnA1 ARG 33 HG2 -0.10 -0.01 -0.10 -0.04 1.67 1.42 1apnA1 ARG 33 HG3 -0.07 -0.03 -0.02 -0.04 1.67 1.50 1apnA1 ARG 33 HD2 -0.06 0.05 -0.04 -0.04 3.22 3.12 1apnA1 ARG 33 HD3 -0.07 0.03 -0.03 -0.04 3.22 3.11 1apnA1 SER 34 H -0.08 0.24 0.09 -0.55 8.46 8.16 1apnA1 SER 34 HA -0.09 0.02 0.30 -0.75 4.49 3.96 1apnA1 SER 34 HB2 -0.05 -0.03 -0.06 -0.04 3.95 3.77 1apnA1 SER 34 HB3 -0.03 -0.03 -0.13 -0.04 3.93 3.70 1apnA1 LYS 35 H -0.19 0.36 0.40 -0.55 8.42 8.44 1apnA1 LYS 35 HA -0.18 0.09 0.55 -0.75 4.32 4.02 1apnA1 LYS 35 HB2 -0.76 0.00 0.12 -0.04 1.87 1.19 1apnA1 LYS 35 HB3 -1.05 -0.03 0.11 -0.04 1.79 0.78 1apnA1 LYS 35 HG2 -0.21 -0.09 0.17 -0.04 1.46 1.30 1apnA1 LYS 35 HG3 -0.32 -0.05 0.07 -0.04 1.46 1.12 1apnA1 LYS 35 HD2 -0.07 -0.03 0.08 -0.04 1.69 1.62 1apnA1 LYS 35 HD3 -0.11 0.10 0.02 -0.04 1.68 1.65 1apnA1 LYS 35 HE2 0.04 -0.05 0.06 -0.04 2.99 3.00 1apnA1 LYS 35 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1apnA1 LYS 36 H -0.13 0.23 0.02 -0.55 8.42 7.99 1apnA1 LYS 36 HA -0.02 0.13 0.57 -0.75 4.32 4.25 1apnA1 LYS 36 HB2 0.00 0.08 -0.26 -0.04 1.87 1.65 1apnA1 LYS 36 HB3 0.01 -0.12 -0.04 -0.04 1.79 1.60 1apnA1 LYS 36 HG2 0.10 -0.03 0.04 -0.04 1.46 1.54 1apnA1 LYS 36 HG3 0.05 0.03 0.07 -0.04 1.46 1.58 1apnA1 LYS 36 HD2 0.07 -0.03 0.14 -0.04 1.69 1.83 1apnA1 LYS 36 HD3 0.09 0.12 0.20 -0.04 1.68 2.05 1apnA1 LYS 36 HE2 0.13 -0.05 0.12 -0.04 2.99 3.15 1apnA1 LYS 36 HE3 0.27 -0.01 0.17 -0.04 2.99 3.39 1apnA1 THR 37 H 0.02 0.29 0.22 -0.55 8.28 8.26 1apnA1 THR 37 HA 0.07 0.26 1.14 -0.75 4.39 5.11 1apnA1 THR 37 HB 0.07 0.09 -0.01 -0.04 4.32 4.43 1apnA1 THR 37 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.95 1apnA1 ALA 38 H 0.12 0.53 0.37 -0.55 8.40 8.87 1apnA1 ALA 38 HA 0.08 0.16 0.90 -0.75 4.34 4.73 1apnA1 ALA 38 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 1apnA1 LYS 39 H 0.11 0.10 0.20 -0.55 8.42 8.27 1apnA1 LYS 39 HA 0.19 0.26 0.73 -0.75 4.32 4.75 1apnA1 LYS 39 HB2 0.09 -0.00 0.17 -0.04 1.87 2.09 1apnA1 LYS 39 HB3 0.10 -0.06 0.21 -0.04 1.79 2.00 1apnA1 LYS 39 HG2 0.11 0.04 -0.20 -0.04 1.46 1.37 1apnA1 LYS 39 HG3 0.09 0.08 0.08 -0.04 1.46 1.66 1apnA1 LYS 39 HD2 0.05 -0.01 0.03 -0.04 1.69 1.71 1apnA1 LYS 39 HD3 0.06 -0.05 0.02 -0.04 1.68 1.68 1apnA1 LYS 39 HE2 0.05 -0.01 -0.13 -0.04 2.99 2.85 1apnA1 LYS 39 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1apnA1 TRP 40 H 0.33 0.70 -0.13 -0.55 7.97 8.32 1apnA1 TRP 40 HA 0.08 0.13 0.75 -0.75 4.62 4.82 1apnA1 TRP 40 HB2 0.05 -0.06 -0.32 -0.04 3.23 2.86 1apnA1 TRP 40 HB3 0.03 -0.04 -0.37 -0.04 3.23 2.81 1apnA1 TRP 40 HD1 0.12 0.02 -0.20 -0.04 7.22 7.12 1apnA1 TRP 40 HE1 0.21 0.03 -0.23 -0.04 10.20 10.17 1apnA1 TRP 40 HE3 -0.05 0.02 -0.13 -0.04 7.59 7.40 1apnA1 TRP 40 HZ2 0.43 0.01 -0.13 -0.04 7.44 7.71 1apnA1 TRP 40 HZ3 -0.04 0.00 -0.38 -0.04 7.13 6.67 1apnA1 TRP 40 HH2 0.10 0.01 -0.19 -0.04 7.19 7.06 1apnA1 ASN 41 H 0.14 0.21 -0.13 -0.55 8.53 8.21 1apnA1 ASN 41 HA -0.18 0.24 0.68 -0.75 4.76 4.74 1apnA1 ASN 41 HB2 0.00 -0.03 0.13 -0.04 2.88 2.93 1apnA1 ASN 41 HB3 -0.11 0.05 -0.02 -0.04 2.79 2.67 1apnA1 ASN 41 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 1apnA1 ASN 41 HD22 0.07 -0.03 -0.00 -0.04 7.74 7.73 1apnA1 MET 42 H -0.80 0.25 -0.09 -0.55 8.47 7.28 1apnA1 MET 42 HA -1.19 0.01 0.34 -0.75 4.52 2.93 1apnA1 MET 42 HB2 -1.35 0.01 -0.02 -0.04 2.15 0.75 1apnA1 MET 42 HB3 -0.54 0.04 0.06 -0.04 2.03 1.55 1apnA1 MET 42 HG2 -0.37 -0.00 -0.12 -0.04 2.63 2.10 1apnA1 MET 42 HG3 -0.56 -0.02 -0.14 -0.04 2.56 1.80 1apnA1 MET 42 HE3 -0.22 0.02 -0.07 -0.04 2.10 1.79 1apnA1 GLN 43 H -0.52 0.16 0.09 -0.55 8.47 7.65 1apnA1 GLN 43 HA -0.35 0.18 0.94 -0.75 4.36 4.37 1apnA1 GLN 43 HB2 -1.58 -0.03 0.16 -0.04 2.15 0.66 1apnA1 GLN 43 HB3 -0.49 0.02 0.04 -0.04 2.02 1.54 1apnA1 GLN 43 HG2 -0.36 0.04 -0.09 -0.04 2.40 1.95 1apnA1 GLN 43 HG3 -0.66 0.12 -0.13 -0.04 2.39 1.68 1apnA1 GLN 43 HE21 -0.09 0.02 -0.05 -0.04 6.97 6.81 1apnA1 GLN 43 HE22 -0.14 -0.00 -0.04 -0.04 7.69 7.47 1apnA1 ASN 44 H -0.19 0.21 0.04 -0.55 8.53 8.05 1apnA1 ASN 44 HA -0.07 0.10 0.47 -0.75 4.76 4.50 1apnA1 ASN 44 HB2 -0.12 0.07 0.13 -0.04 2.88 2.92 1apnA1 ASN 44 HB3 -0.10 -0.01 0.14 -0.04 2.79 2.78 1apnA1 ASN 44 HD21 -0.07 0.10 0.10 -0.04 7.03 7.11 1apnA1 ASN 44 HD22 -0.09 0.08 0.04 -0.04 7.74 7.73 1apnA1 GLY 45 H -0.01 0.56 0.44 -0.55 8.43 8.87 1apnA1 GLY 45 HA2 -0.01 -0.09 0.33 -0.51 4.01 3.73 1apnA1 GLY 45 HA3 -0.03 0.07 0.48 -0.51 4.01 4.01 1apnA1 LYS 46 H -0.09 0.43 -0.50 -0.55 8.42 7.70 1apnA1 LYS 46 HA -0.02 0.13 1.04 -0.75 4.32 4.72 1apnA1 LYS 46 HB2 -0.21 0.01 -0.00 -0.04 1.87 1.63 1apnA1 LYS 46 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 1apnA1 LYS 46 HG2 -0.12 0.03 -0.21 -0.04 1.46 1.11 1apnA1 LYS 46 HG3 -0.28 -0.04 -0.05 -0.04 1.46 1.04 1apnA1 LYS 46 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.51 1apnA1 LYS 46 HD3 -0.07 0.04 0.04 -0.04 1.68 1.64 1apnA1 LYS 46 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1apnA1 LYS 46 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1apnA1 VAL 47 H 0.01 0.09 0.16 -0.55 8.24 7.96 1apnA1 VAL 47 HA -0.09 0.22 0.76 -0.75 4.13 4.26 1apnA1 VAL 47 HB -0.01 -0.05 0.19 -0.04 2.12 2.22 1apnA1 VAL 47 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.78 1apnA1 VAL 47 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 1apnA1 GLY 48 H -0.74 0.62 0.45 -0.55 8.43 8.21 1apnA1 GLY 48 HA2 -0.55 0.29 1.04 -0.51 4.01 4.28 1apnA1 GLY 48 HA3 -1.32 -0.05 0.36 -0.51 4.01 2.49 1apnA1 THR 49 H -0.33 0.40 0.30 -0.55 8.28 8.10 1apnA1 THR 49 HA -0.20 0.26 1.09 -0.75 4.39 4.78 1apnA1 THR 49 HB -0.18 -0.04 0.15 -0.04 4.32 4.21 1apnA1 THR 49 HG23 -0.37 -0.01 -0.12 -0.04 1.22 0.69 1apnA1 ALA 50 H -0.60 0.50 0.39 -0.55 8.40 8.14 1apnA1 ALA 50 HA -0.27 0.31 1.19 -0.75 4.34 4.81 1apnA1 ALA 50 HB3 -0.93 -0.02 0.09 -0.04 1.41 0.51 1apnA1 HIS 51 H -0.05 0.66 0.42 -0.55 8.41 8.90 1apnA1 HIS 51 HA -0.02 0.26 1.07 -0.75 4.63 5.19 1apnA1 HIS 51 HB2 -0.02 -0.07 0.21 -0.04 3.26 3.34 1apnA1 HIS 51 HB3 -0.01 0.01 0.07 -0.04 3.20 3.22 1apnA1 HIS 51 HD2 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1apnA1 HIS 51 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 1apnA1 ILE 52 H 0.08 0.71 0.41 -0.55 8.25 8.90 1apnA1 ILE 52 HA 0.09 0.29 1.10 -0.75 4.18 4.92 1apnA1 ILE 52 HB -0.01 -0.07 0.14 -0.04 1.89 1.91 1apnA1 ILE 52 HG12 0.13 0.04 -0.06 -0.04 1.49 1.56 1apnA1 ILE 52 HG13 0.07 -0.14 -0.58 -0.04 1.21 0.52 1apnA1 ILE 52 HG23 0.32 0.00 -0.12 -0.04 0.93 1.09 1apnA1 ILE 52 HD13 0.24 -0.01 -0.07 -0.04 0.88 1.00 1apnA1 ILE 53 H 0.05 0.72 0.45 -0.55 8.25 8.92 1apnA1 ILE 53 HA -0.10 0.25 1.22 -0.75 4.18 4.80 1apnA1 ILE 53 HB -0.09 -0.02 0.05 -0.04 1.89 1.79 1apnA1 ILE 53 HG12 0.01 0.12 0.03 -0.04 1.49 1.61 1apnA1 ILE 53 HG13 -0.03 -0.04 -0.03 -0.04 1.21 1.07 1apnA1 ILE 53 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.69 1apnA1 ILE 53 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1apnA1 TYR 54 H -0.36 0.61 0.44 -0.55 8.29 8.42 1apnA1 TYR 54 HA -0.22 0.31 0.85 -0.75 4.56 4.75 1apnA1 TYR 54 HB2 -0.49 0.05 -0.05 -0.04 3.06 2.52 1apnA1 TYR 54 HB3 -1.59 -0.07 0.03 -0.04 2.98 1.31 1apnA1 TYR 54 HD2 -0.04 0.03 -0.29 -0.04 7.15 6.81 1apnA1 TYR 54 HE2 0.06 0.12 -0.17 -0.04 6.85 6.81 1apnA1 ASN 55 H -0.74 0.29 0.35 -0.55 8.53 7.88 1apnA1 ASN 55 HA -0.32 0.26 0.89 -0.75 4.76 4.83 1apnA1 ASN 55 HB2 -0.18 0.05 0.25 -0.04 2.88 2.96 1apnA1 ASN 55 HB3 -0.21 0.10 0.09 -0.04 2.79 2.74 1apnA1 ASN 55 HD21 -0.15 0.03 0.05 -0.04 7.03 6.91 1apnA1 ASN 55 HD22 -0.17 0.08 -0.01 -0.04 7.74 7.59 1apnA1 SER 56 H -0.18 0.73 0.42 -0.55 8.46 8.89 1apnA1 SER 56 HA -0.21 0.05 0.43 -0.75 4.49 4.01 1apnA1 SER 56 HB2 -0.02 0.09 0.17 -0.04 3.95 4.14 1apnA1 SER 56 HB3 0.04 0.02 0.19 -0.04 3.93 4.14 1apnA1 VAL 57 H -0.16 0.00 -0.16 -0.55 8.24 7.37 1apnA1 VAL 57 HA -0.08 0.22 0.75 -0.75 4.13 4.26 1apnA1 VAL 57 HB -0.10 -0.08 0.09 -0.04 2.12 1.99 1apnA1 VAL 57 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.84 1apnA1 VAL 57 HG23 -0.07 0.01 0.07 -0.04 0.95 0.92 1apnA1 ASP 58 H -0.18 0.01 0.01 -0.55 8.40 7.70 1apnA1 ASP 58 HA -0.09 0.16 0.62 -0.75 4.63 4.57 1apnA1 ASP 58 HB2 -0.16 -0.05 0.11 -0.04 2.71 2.57 1apnA1 ASP 58 HB3 -0.09 0.03 -0.01 -0.04 2.70 2.59 1apnA1 LYS 59 H -0.28 0.34 0.07 -0.55 8.42 7.99 1apnA1 LYS 59 HA -0.17 -0.01 0.36 -0.75 4.32 3.75 1apnA1 LYS 59 HB2 -0.05 0.17 -0.40 -0.04 1.87 1.56 1apnA1 LYS 59 HB3 0.02 -0.09 0.01 -0.04 1.79 1.69 1apnA1 LYS 59 HG2 0.05 -0.15 0.07 -0.04 1.46 1.40 1apnA1 LYS 59 HG3 -0.07 0.18 -0.17 -0.04 1.46 1.35 1apnA1 LYS 59 HD2 -0.03 0.04 -0.10 -0.04 1.69 1.55 1apnA1 LYS 59 HD3 -0.01 -0.14 -0.02 -0.04 1.68 1.47 1apnA1 LYS 59 HE2 -0.05 0.21 0.04 -0.04 2.99 3.15 1apnA1 LYS 59 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.87 1apnA1 ARG 60 H -0.19 0.14 0.08 -0.55 8.46 7.93 1apnA1 ARG 60 HA 0.09 0.25 1.04 -0.75 4.34 4.97 1apnA1 ARG 60 HB2 -0.01 0.04 -0.11 -0.04 1.90 1.78 1apnA1 ARG 60 HB3 -0.05 0.03 -0.51 -0.04 1.80 1.24 1apnA1 ARG 60 HG2 -0.04 -0.06 -0.10 -0.04 1.67 1.43 1apnA1 ARG 60 HG3 0.01 -0.01 -0.30 -0.04 1.67 1.33 1apnA1 ARG 60 HD2 0.02 -0.03 -0.21 -0.04 3.22 2.96 1apnA1 ARG 60 HD3 0.01 0.03 -0.25 -0.04 3.22 2.97 1apnA1 LEU 61 H 0.20 0.70 0.39 -0.55 8.37 9.12 1apnA1 LEU 61 HA 0.24 0.23 1.04 -0.75 4.35 5.11 1apnA1 LEU 61 HB2 0.20 -0.04 0.07 -0.04 1.64 1.84 1apnA1 LEU 61 HB3 0.23 -0.02 0.19 -0.04 1.64 2.00 1apnA1 LEU 61 HG 0.20 0.01 -0.19 -0.04 1.64 1.62 1apnA1 LEU 61 HD13 0.30 0.03 -0.07 -0.04 0.93 1.15 1apnA1 LEU 61 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.91 1apnA1 SER 62 H 0.09 0.60 0.39 -0.55 8.46 8.99 1apnA1 SER 62 HA 0.09 0.32 1.20 -0.75 4.49 5.35 1apnA1 SER 62 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1apnA1 SER 62 HB3 0.04 0.02 -0.02 -0.04 3.93 3.93 1apnA1 ALA 63 H 0.06 0.47 0.41 -0.55 8.40 8.79 1apnA1 ALA 63 HA 0.06 0.37 1.13 -0.75 4.34 5.15 1apnA1 ALA 63 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.38 1apnA1 VAL 64 H 0.04 0.55 0.47 -0.55 8.24 8.75 1apnA1 VAL 64 HA 0.03 0.32 1.21 -0.75 4.13 4.94 1apnA1 VAL 64 HB 0.11 -0.03 -0.13 -0.04 2.12 2.03 1apnA1 VAL 64 HG13 0.05 -0.00 0.02 -0.04 0.97 0.99 1apnA1 VAL 64 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 1apnA1 VAL 65 H 0.01 0.58 0.36 -0.55 8.24 8.64 1apnA1 VAL 65 HA -0.10 0.35 1.06 -0.75 4.13 4.69 1apnA1 VAL 65 HB -0.01 -0.05 0.05 -0.04 2.12 2.08 1apnA1 VAL 65 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 1apnA1 VAL 65 HG23 -0.27 -0.01 -0.14 -0.04 0.95 0.49 1apnA1 SER 66 H -0.11 0.42 0.34 -0.55 8.46 8.57 1apnA1 SER 66 HA 0.05 0.31 1.24 -0.75 4.49 5.34 1apnA1 SER 66 HB2 0.04 0.05 -0.01 -0.04 3.95 3.99 1apnA1 SER 66 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 1apnA1 TYR 67 H 0.19 0.66 0.32 -0.55 8.29 8.91 1apnA1 TYR 67 HA -0.03 0.27 0.86 -0.75 4.56 4.92 1apnA1 TYR 67 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 1apnA1 TYR 67 HB3 -0.01 0.12 0.06 -0.04 2.98 3.10 1apnA1 TYR 67 HD2 0.01 0.16 -0.08 -0.04 7.15 7.21 1apnA1 TYR 67 HE2 -0.00 0.13 -0.16 -0.04 6.85 6.78 1apnA1 PRO 68 HA 0.05 -0.05 0.59 -0.51 4.44 4.52 1apnA1 PRO 68 HB2 0.03 0.04 0.14 -0.04 2.28 2.45 1apnA1 PRO 68 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1apnA1 PRO 68 HG2 0.04 0.03 0.14 -0.04 2.03 2.20 1apnA1 PRO 68 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1apnA1 PRO 68 HD2 0.15 0.10 0.27 -0.04 3.68 4.15 1apnA1 PRO 68 HD3 0.12 0.32 0.30 -0.04 3.65 4.36 1apnA1 ASN 69 H 0.04 0.11 0.26 -0.55 8.53 8.39 1apnA1 ASN 69 HA 0.02 -0.01 0.31 -0.75 4.76 4.33 1apnA1 ASN 69 HB2 0.00 0.15 0.08 -0.04 2.88 3.08 1apnA1 ASN 69 HB3 0.01 -0.00 0.03 -0.04 2.79 2.78 1apnA1 ASN 69 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 1apnA1 ASN 69 HD22 0.01 0.02 0.18 -0.04 7.74 7.91 1apnA1 ALA 70 H 0.06 0.33 0.07 -0.55 8.40 8.32 1apnA1 ALA 70 HA 0.06 0.06 0.28 -0.75 4.34 3.99 1apnA1 ALA 70 HB3 0.03 0.04 -0.10 -0.04 1.41 1.34 1apnA1 ASP 71 H 0.11 0.16 -0.07 -0.55 8.40 8.05 1apnA1 ASP 71 HA 0.08 0.25 1.04 -0.75 4.63 5.24 1apnA1 ASP 71 HB2 0.12 0.06 0.11 -0.04 2.71 2.95 1apnA1 ASP 71 HB3 0.06 0.03 0.17 -0.04 2.70 2.92 1apnA1 SER 72 H 0.09 0.27 0.08 -0.55 8.46 8.36 1apnA1 SER 72 HA 0.10 0.36 0.94 -0.75 4.49 5.14 1apnA1 SER 72 HB2 0.06 -0.00 0.06 -0.04 3.95 4.03 1apnA1 SER 72 HB3 0.06 0.01 0.04 -0.04 3.93 4.00 1apnA1 ALA 73 H 0.09 0.51 0.40 -0.55 8.40 8.86 1apnA1 ALA 73 HA 0.10 0.14 0.59 -0.75 4.34 4.42 1apnA1 ALA 73 HB3 0.17 0.00 0.03 -0.04 1.41 1.57 1apnA1 THR 74 H 0.07 0.31 0.22 -0.55 8.28 8.33 1apnA1 THR 74 HA 0.04 0.35 1.02 -0.75 4.39 5.05 1apnA1 THR 74 HB 0.04 -0.06 -0.25 -0.04 4.32 4.01 1apnA1 THR 74 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1apnA1 VAL 75 H 0.05 0.42 0.34 -0.55 8.24 8.50 1apnA1 VAL 75 HA 0.06 0.15 0.67 -0.75 4.13 4.25 1apnA1 VAL 75 HB 0.06 0.02 -0.32 -0.04 2.12 1.84 1apnA1 VAL 75 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1apnA1 VAL 75 HG23 0.07 0.04 -0.24 -0.04 0.95 0.78 1apnA1 SER 76 H 0.09 0.30 0.20 -0.55 8.46 8.51 1apnA1 SER 76 HA 0.11 0.37 1.20 -0.75 4.49 5.41 1apnA1 SER 76 HB2 0.07 -0.03 -0.07 -0.04 3.95 3.88 1apnA1 SER 76 HB3 0.06 0.00 -0.11 -0.04 3.93 3.84 1apnA1 TYR 77 H 0.18 0.64 0.33 -0.55 8.29 8.89 1apnA1 TYR 77 HA 0.04 0.15 0.90 -0.75 4.56 4.90 1apnA1 TYR 77 HB2 0.06 -0.01 -0.24 -0.04 3.06 2.83 1apnA1 TYR 77 HB3 0.07 -0.06 0.02 -0.04 2.98 2.96 1apnA1 TYR 77 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 1apnA1 TYR 77 HE2 0.03 -0.01 0.01 -0.04 6.85 6.84 1apnA1 ASP 78 H -0.38 0.19 0.16 -0.55 8.40 7.81 1apnA1 ASP 78 HA -0.08 0.21 1.09 -0.75 4.63 5.09 1apnA1 ASP 78 HB2 -0.22 -0.04 0.24 -0.04 2.71 2.65 1apnA1 ASP 78 HB3 -0.11 0.10 0.13 -0.04 2.70 2.77 1apnA1 VAL 79 H 0.03 0.50 0.23 -0.55 8.24 8.45 1apnA1 VAL 79 HA -0.05 0.05 0.50 -0.75 4.13 3.87 1apnA1 VAL 79 HB 0.03 0.11 -0.28 -0.04 2.12 1.95 1apnA1 VAL 79 HG13 0.17 -0.01 -0.16 -0.04 0.97 0.93 1apnA1 VAL 79 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 1apnA1 ASP 80 H 0.02 0.23 0.05 -0.55 8.40 8.15 1apnA1 ASP 80 HA 0.12 0.14 0.76 -0.75 4.63 4.89 1apnA1 ASP 80 HB2 -0.01 0.10 0.09 -0.04 2.71 2.86 1apnA1 ASP 80 HB3 -0.02 0.00 0.21 -0.04 2.70 2.85 1apnA1 LEU 81 H 0.15 0.27 -0.03 -0.55 8.37 8.21 1apnA1 LEU 81 HA 0.02 0.09 0.16 -0.75 4.35 3.87 1apnA1 LEU 81 HB2 -0.15 0.01 0.00 -0.04 1.64 1.47 1apnA1 LEU 81 HB3 0.02 0.04 -0.00 -0.04 1.64 1.66 1apnA1 LEU 81 HG -0.44 0.05 -0.14 -0.04 1.64 1.07 1apnA1 LEU 81 HD13 -0.43 0.01 -0.11 -0.04 0.93 0.36 1apnA1 LEU 81 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 1apnA1 ASP 82 H -0.12 0.05 -0.47 -0.55 8.40 7.31 1apnA1 ASP 82 HA -0.98 0.10 0.18 -0.75 4.63 3.18 1apnA1 ASP 82 HB2 -0.47 0.01 -0.11 -0.04 2.71 2.10 1apnA1 ASP 82 HB3 -1.40 0.02 -0.04 -0.04 2.70 1.24 1apnA1 ASN 83 H -0.11 0.32 -0.25 -0.55 8.53 7.95 1apnA1 ASN 83 HA -0.07 0.16 0.61 -0.75 4.76 4.70 1apnA1 ASN 83 HB2 -0.03 0.08 0.05 -0.04 2.88 2.94 1apnA1 ASN 83 HB3 -0.01 0.01 0.12 -0.04 2.79 2.86 1apnA1 ASN 83 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.93 1apnA1 ASN 83 HD22 -0.03 0.01 0.02 -0.04 7.74 7.71 1apnA1 VAL 84 H 0.06 0.28 -0.52 -0.55 8.24 7.52 1apnA1 VAL 84 HA 0.08 0.16 0.80 -0.75 4.13 4.42 1apnA1 VAL 84 HB 0.08 -0.03 -0.01 -0.04 2.12 2.12 1apnA1 VAL 84 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 1apnA1 VAL 84 HG23 0.07 0.00 -0.23 -0.04 0.95 0.75 1apnA1 LEU 85 H 0.20 0.54 0.15 -0.55 8.37 8.72 1apnA1 LEU 85 HA 0.16 0.15 0.58 -0.75 4.35 4.49 1apnA1 LEU 85 HB2 0.28 0.03 0.01 -0.04 1.64 1.92 1apnA1 LEU 85 HB3 0.18 0.13 -0.10 -0.04 1.64 1.81 1apnA1 LEU 85 HG 0.11 -0.09 -0.21 -0.04 1.64 1.41 1apnA1 LEU 85 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 1apnA1 LEU 85 HD23 0.07 0.01 -0.24 -0.04 0.89 0.69 1apnA1 PRO 86 HA 0.17 0.08 0.57 -0.51 4.44 4.74 1apnA1 PRO 86 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 1apnA1 PRO 86 HB3 0.08 0.03 0.14 -0.04 2.02 2.23 1apnA1 PRO 86 HG2 0.06 0.10 -0.12 -0.04 2.03 2.03 1apnA1 PRO 86 HG3 0.06 -0.05 0.08 -0.04 2.03 2.08 1apnA1 PRO 86 HD2 0.11 0.06 0.12 -0.04 3.68 3.93 1apnA1 PRO 86 HD3 0.11 0.19 0.13 -0.04 3.65 4.03 1apnA1 GLU 87 H -0.23 0.10 0.14 -0.55 8.60 8.07 1apnA1 GLU 87 HA -1.81 0.06 0.19 -0.75 4.29 1.97 1apnA1 GLU 87 HB2 -0.97 0.01 0.11 -0.04 2.09 1.19 1apnA1 GLU 87 HB3 -0.26 -0.02 0.07 -0.04 1.99 1.74 1apnA1 GLU 87 HG2 -0.51 0.01 -0.00 -0.04 2.34 1.79 1apnA1 GLU 87 HG3 -1.41 0.03 -0.04 -0.04 2.34 0.87 1apnA1 TRP 88 H 0.04 0.06 -0.08 -0.55 7.97 7.45 1apnA1 TRP 88 HA -0.08 0.32 1.00 -0.75 4.62 5.11 1apnA1 TRP 88 HB2 -0.14 -0.08 0.11 -0.04 3.23 3.08 1apnA1 TRP 88 HB3 -0.11 0.05 -0.02 -0.04 3.23 3.11 1apnA1 TRP 88 HD1 -0.24 -0.08 -0.06 -0.04 7.22 6.80 1apnA1 TRP 88 HE1 -0.40 -0.02 -0.04 -0.04 10.20 9.70 1apnA1 TRP 88 HE3 -0.08 0.02 -0.37 -0.04 7.59 7.12 1apnA1 TRP 88 HZ2 -0.45 -0.02 -0.03 -0.04 7.44 6.90 1apnA1 TRP 88 HZ3 -0.03 0.14 -0.24 -0.04 7.13 6.95 1apnA1 TRP 88 HH2 -0.10 -0.00 -0.05 -0.04 7.19 6.99 1apnA1 VAL 89 H 0.12 0.58 0.34 -0.55 8.24 8.72 1apnA1 VAL 89 HA 0.05 0.18 0.93 -0.75 4.13 4.53 1apnA1 VAL 89 HB -0.02 0.13 0.15 -0.04 2.12 2.33 1apnA1 VAL 89 HG13 0.03 -0.01 -0.35 -0.04 0.97 0.59 1apnA1 VAL 89 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.72 1apnA1 ARG 90 H -0.02 0.51 0.17 -0.55 8.46 8.57 1apnA1 ARG 90 HA -0.01 0.17 0.71 -0.75 4.34 4.45 1apnA1 ARG 90 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.81 1apnA1 ARG 90 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 1apnA1 ARG 90 HG2 -0.04 0.20 0.00 -0.04 1.67 1.79 1apnA1 ARG 90 HG3 -0.04 -0.14 -0.04 -0.04 1.67 1.41 1apnA1 ARG 90 HD2 -0.08 0.26 0.08 -0.04 3.22 3.45 1apnA1 ARG 90 HD3 -0.08 -0.06 -0.04 -0.04 3.22 3.00 1apnA1 VAL 91 H -0.09 0.21 0.21 -0.55 8.24 8.02 1apnA1 VAL 91 HA -0.50 0.33 1.17 -0.75 4.13 4.37 1apnA1 VAL 91 HB -0.29 0.04 0.13 -0.04 2.12 1.95 1apnA1 VAL 91 HG13 -0.46 -0.01 -0.17 -0.04 0.97 0.29 1apnA1 VAL 91 HG23 -0.49 -0.02 -0.01 -0.04 0.95 0.39 1apnA1 GLY 92 H -1.04 0.56 0.38 -0.55 8.43 7.78 1apnA1 GLY 92 HA2 0.07 0.02 0.60 -0.51 4.01 4.20 1apnA1 GLY 92 HA3 -0.61 0.14 0.47 -0.51 4.01 3.50 1apnA1 LEU 93 H -0.40 0.54 0.39 -0.55 8.37 8.36 1apnA1 LEU 93 HA -0.39 0.30 1.08 -0.75 4.35 4.59 1apnA1 LEU 93 HB2 -0.56 -0.07 0.15 -0.04 1.64 1.11 1apnA1 LEU 93 HB3 -0.53 0.04 0.08 -0.04 1.64 1.19 1apnA1 LEU 93 HG -2.00 -0.07 -0.18 -0.04 1.64 -0.65 1apnA1 LEU 93 HD13 -1.00 -0.01 -0.05 -0.04 0.93 -0.17 1apnA1 LEU 93 HD23 -1.08 0.03 0.03 -0.04 0.89 -0.17 1apnA1 SER 94 H -0.11 0.54 0.39 -0.55 8.46 8.73 1apnA1 SER 94 HA -0.07 0.24 1.07 -0.75 4.49 4.98 1apnA1 SER 94 HB2 -0.12 -0.07 -0.27 -0.04 3.95 3.45 1apnA1 SER 94 HB3 -0.12 -0.08 -0.05 -0.04 3.93 3.64 1apnA1 ALA 95 H -0.07 0.59 0.33 -0.55 8.40 8.70 1apnA1 ALA 95 HA -0.03 0.13 0.32 -0.75 4.34 4.01 1apnA1 ALA 95 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1apnA1 SER 96 H 0.06 0.49 0.30 -0.55 8.46 8.77 1apnA1 SER 96 HA 0.04 0.43 0.93 -0.75 4.49 5.13 1apnA1 SER 96 HB2 0.04 -0.12 0.12 -0.04 3.95 3.94 1apnA1 SER 96 HB3 -0.01 0.03 -0.16 -0.04 3.93 3.75 1apnA1 THR 97 H 0.09 0.46 0.36 -0.55 8.28 8.64 1apnA1 THR 97 HA 0.12 0.15 1.00 -0.75 4.39 4.92 1apnA1 THR 97 HB 0.11 0.06 0.11 -0.04 4.32 4.55 1apnA1 THR 97 HG23 0.06 0.02 -0.11 -0.04 1.22 1.14 1apnA1 GLY 98 H 0.18 0.58 0.11 -0.55 8.43 8.76 1apnA1 GLY 98 HA2 0.26 0.06 0.69 -0.51 4.01 4.50 1apnA1 GLY 98 HA3 0.34 -0.01 0.37 -0.51 4.01 4.20 1apnA1 LEU 99 H 0.11 0.12 0.06 -0.55 8.37 8.12 1apnA1 LEU 99 HA 0.02 0.14 0.63 -0.75 4.35 4.38 1apnA1 LEU 99 HB2 -0.04 -0.08 0.16 -0.04 1.64 1.63 1apnA1 LEU 99 HB3 -0.19 0.01 0.26 -0.04 1.64 1.67 1apnA1 LEU 99 HG -0.01 0.02 -0.07 -0.04 1.64 1.53 1apnA1 LEU 99 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 1apnA1 LEU 99 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.81 1apnA1 TYR 100 H 0.16 0.48 -0.00 -0.55 8.29 8.37 1apnA1 TYR 100 HA -0.01 0.17 0.87 -0.75 4.56 4.84 1apnA1 TYR 100 HB2 -0.01 0.00 -0.19 -0.04 3.06 2.82 1apnA1 TYR 100 HB3 -0.03 0.07 -0.06 -0.04 2.98 2.92 1apnA1 TYR 100 HD2 -0.03 -0.06 -0.20 -0.04 7.15 6.81 1apnA1 TYR 100 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 1apnA1 LYS 101 H 0.10 0.11 0.12 -0.55 8.42 8.19 1apnA1 LYS 101 HA 0.05 0.22 0.85 -0.75 4.32 4.68 1apnA1 LYS 101 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1apnA1 LYS 101 HB3 0.03 -0.07 0.16 -0.04 1.79 1.87 1apnA1 LYS 101 HG2 0.03 0.05 -0.03 -0.04 1.46 1.46 1apnA1 LYS 101 HG3 0.02 0.03 -0.00 -0.04 1.46 1.47 1apnA1 LYS 101 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1apnA1 LYS 101 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1apnA1 LYS 101 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 1apnA1 LYS 101 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1apnA1 GLU 102 H 0.05 0.38 0.10 -0.55 8.60 8.58 1apnA1 GLU 102 HA 0.03 0.27 0.37 -0.75 4.29 4.21 1apnA1 GLU 102 HB2 0.02 0.03 -0.06 -0.04 2.09 2.04 1apnA1 GLU 102 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 1apnA1 GLU 102 HG2 0.08 0.06 -0.28 -0.04 2.34 2.16 1apnA1 GLU 102 HG3 0.05 -0.01 -0.25 -0.04 2.34 2.08 1apnA1 THR 103 H 0.03 0.33 0.23 -0.55 8.28 8.32 1apnA1 THR 103 HA 0.03 0.21 0.83 -0.75 4.39 4.71 1apnA1 THR 103 HB 0.03 0.00 -0.00 -0.04 4.32 4.31 1apnA1 THR 103 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1apnA1 ASN 104 H 0.03 0.18 -0.07 -0.55 8.53 8.11 1apnA1 ASN 104 HA 0.10 0.20 0.71 -0.75 4.76 5.02 1apnA1 ASN 104 HB2 0.01 -0.17 0.11 -0.04 2.88 2.80 1apnA1 ASN 104 HB3 0.02 0.04 0.09 -0.04 2.79 2.90 1apnA1 ASN 104 HD21 0.08 -0.03 -0.17 -0.04 7.03 6.88 1apnA1 ASN 104 HD22 0.10 0.01 -0.03 -0.04 7.74 7.78 1apnA1 THR 105 H 0.08 0.50 0.09 -0.55 8.28 8.40 1apnA1 THR 105 HA -0.01 0.25 0.94 -0.75 4.39 4.81 1apnA1 THR 105 HB 0.06 -0.06 0.05 -0.04 4.32 4.33 1apnA1 THR 105 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1apnA1 ILE 106 H -0.08 0.72 0.35 -0.55 8.25 8.68 1apnA1 ILE 106 HA 0.15 0.20 0.84 -0.75 4.18 4.61 1apnA1 ILE 106 HB -0.28 -0.06 0.14 -0.04 1.89 1.65 1apnA1 ILE 106 HG12 -0.10 0.02 -0.23 -0.04 1.49 1.13 1apnA1 ILE 106 HG13 -0.26 -0.02 -0.10 -0.04 1.21 0.80 1apnA1 ILE 106 HG23 0.10 -0.00 -0.16 -0.04 0.93 0.83 1apnA1 ILE 106 HD13 0.07 0.02 -0.13 -0.04 0.88 0.79 1apnA1 LEU 107 H 0.17 0.60 0.28 -0.55 8.37 8.88 1apnA1 LEU 107 HA 0.20 0.11 0.74 -0.75 4.35 4.65 1apnA1 LEU 107 HB2 0.13 -0.01 0.08 -0.04 1.64 1.80 1apnA1 LEU 107 HB3 0.14 0.04 0.02 -0.04 1.64 1.80 1apnA1 LEU 107 HG 0.08 0.01 -0.05 -0.04 1.64 1.64 1apnA1 LEU 107 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.75 1apnA1 LEU 107 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.69 1apnA1 SER 108 H 0.31 0.19 0.26 -0.55 8.46 8.66 1apnA1 SER 108 HA 0.49 0.26 0.57 -0.75 4.49 5.06 1apnA1 SER 108 HB2 0.23 0.05 0.15 -0.04 3.95 4.34 1apnA1 SER 108 HB3 0.21 0.11 -0.02 -0.04 3.93 4.19 1apnA1 TRP 109 H 0.57 0.57 0.34 -0.55 7.97 8.90 1apnA1 TRP 109 HA 0.30 0.32 0.95 -0.75 4.62 5.44 1apnA1 TRP 109 HB2 0.35 0.03 -0.07 -0.04 3.23 3.50 1apnA1 TRP 109 HB3 0.53 -0.07 0.07 -0.04 3.23 3.71 1apnA1 TRP 109 HD1 0.24 0.23 0.15 -0.04 7.22 7.80 1apnA1 TRP 109 HE1 0.29 -0.02 -0.06 -0.04 10.20 10.37 1apnA1 TRP 109 HE3 0.26 -0.03 -0.11 -0.04 7.59 7.67 1apnA1 TRP 109 HZ2 0.19 -0.00 -0.19 -0.04 7.44 7.40 1apnA1 TRP 109 HZ3 0.06 0.01 -0.20 -0.04 7.13 6.95 1apnA1 TRP 109 HH2 0.02 0.08 -0.15 -0.04 7.19 7.11 1apnA1 SER 110 H 0.37 0.65 0.44 -0.55 8.46 9.38 1apnA1 SER 110 HA -0.45 0.17 0.83 -0.75 4.49 4.29 1apnA1 SER 110 HB2 -0.18 0.14 0.26 -0.04 3.95 4.13 1apnA1 SER 110 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.78 1apnA1 PHE 111 H -0.99 0.57 0.43 -0.55 8.34 7.80 1apnA1 PHE 111 HA -0.29 0.28 0.88 -0.75 4.62 4.74 1apnA1 PHE 111 HB2 -0.63 0.04 -0.04 -0.04 3.15 2.48 1apnA1 PHE 111 HB3 -2.07 -0.09 0.06 -0.04 3.06 0.93 1apnA1 PHE 111 HD2 -0.11 -0.03 -0.07 -0.04 7.28 7.03 1apnA1 PHE 111 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1apnA1 PHE 111 HZ -0.03 -0.02 -0.11 -0.04 7.32 7.12 1apnA1 THR 112 H -0.81 0.62 0.40 -0.55 8.28 7.94 1apnA1 THR 112 HA -0.28 0.32 0.95 -0.75 4.39 4.62 1apnA1 THR 112 HB -0.19 -0.06 0.11 -0.04 4.32 4.14 1apnA1 THR 112 HG23 -0.13 -0.00 -0.10 -0.04 1.22 0.95 1apnA1 SER 113 H -0.19 0.73 0.44 -0.55 8.46 8.89 1apnA1 SER 113 HA -0.12 0.25 1.06 -0.75 4.49 4.93 1apnA1 SER 113 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.83 1apnA1 SER 113 HB3 0.08 -0.08 0.13 -0.04 3.93 4.01 1apnA1 LYS 114 H -0.01 0.65 0.40 -0.55 8.42 8.92 1apnA1 LYS 114 HA -0.02 0.31 0.91 -0.75 4.32 4.76 1apnA1 LYS 114 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.85 1apnA1 LYS 114 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 1apnA1 LYS 114 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1apnA1 LYS 114 HG3 -0.05 0.15 -0.13 -0.04 1.46 1.38 1apnA1 LYS 114 HD2 -0.07 -0.01 -0.14 -0.04 1.69 1.42 1apnA1 LYS 114 HD3 -0.06 -0.03 -0.07 -0.04 1.68 1.48 1apnA1 LYS 114 HE2 -0.07 -0.00 -0.07 -0.04 2.99 2.81 1apnA1 LYS 114 HE3 -0.09 0.01 -0.10 -0.04 2.99 2.76 1apnA1 LEU 115 H -0.02 0.65 0.29 -0.55 8.37 8.74 1apnA1 LEU 115 HA -0.02 0.16 0.95 -0.75 4.35 4.69 1apnA1 LEU 115 HB2 -0.05 -0.05 0.21 -0.04 1.64 1.71 1apnA1 LEU 115 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.46 1apnA1 LEU 115 HG -0.10 0.06 -0.17 -0.04 1.64 1.38 1apnA1 LEU 115 HD13 -0.45 -0.01 -0.13 -0.04 0.93 0.30 1apnA1 LEU 115 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.55 1apnA1 LYS 116 H -0.01 0.74 0.25 -0.55 8.42 8.84 1apnA1 LYS 116 HA -0.00 0.13 0.94 -0.75 4.32 4.63 1apnA1 LYS 116 HB2 -0.01 -0.13 0.19 -0.04 1.87 1.88 1apnA1 LYS 116 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 1apnA1 LYS 116 HG2 -0.02 0.09 0.00 -0.04 1.46 1.49 1apnA1 LYS 116 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1apnA1 LYS 116 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1apnA1 LYS 116 HD3 -0.03 -0.01 -0.19 -0.04 1.68 1.41 1apnA1 LYS 116 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1apnA1 LYS 116 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.87 1apnA1 SER 117 H 0.01 0.21 0.01 -0.55 8.46 8.14 1apnA1 SER 117 HA 0.01 0.10 0.77 -0.75 4.49 4.62 1apnA1 SER 117 HB2 0.02 0.10 0.14 -0.04 3.95 4.18 1apnA1 SER 117 HB3 0.02 -0.30 0.20 -0.04 3.93 3.80 1apnA1 ASN 118 H 0.01 0.23 0.22 -0.55 8.53 8.45 1apnA1 ASN 118 HA 0.01 0.11 0.56 -0.75 4.76 4.68 1apnA1 SER 119 H 0.02 -0.02 -0.00 -0.55 8.46 7.91 1apnA1 SER 119 HA 0.01 0.01 0.53 -0.75 4.49 4.29 1apnA1 SER 119 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 1apnA1 SER 119 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.85 1apnA1 THR 120 H -0.01 0.12 0.15 -0.55 8.28 7.99 1apnA1 THR 120 HA 0.01 0.01 0.53 -0.75 4.39 4.18 1apnA1 THR 120 HB -0.10 0.01 0.13 -0.04 4.32 4.32 1apnA1 THR 120 HG23 -0.16 0.01 0.02 -0.04 1.22 1.06 1apnA1 HIS 121 H 0.18 0.14 0.20 -0.55 8.41 8.39 1apnA1 HIS 121 HA -0.00 -0.03 0.15 -0.75 4.63 3.99 1apnA1 HIS 121 HB2 0.00 0.25 0.10 -0.04 3.26 3.57 1apnA1 HIS 121 HB3 -0.00 0.01 0.20 -0.04 3.20 3.37 1apnA1 HIS 121 HD2 -0.01 -0.05 0.06 -0.04 6.97 6.93 1apnA1 HIS 121 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1apnA1 GLU 122 H 0.09 0.08 0.07 -0.55 8.60 8.30 1apnA1 GLU 122 HA 0.04 0.03 0.15 -0.75 4.29 3.75 1apnA1 GLU 122 HB2 0.01 0.00 0.16 -0.04 2.09 2.23 1apnA1 GLU 122 HB3 0.02 -0.49 0.17 -0.04 1.99 1.65 1apnA1 GLU 122 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 1apnA1 GLU 122 HG3 0.04 0.40 0.08 -0.04 2.34 2.81 1apnA1 THR 123 H 0.00 0.08 0.06 -0.55 8.28 7.88 1apnA1 THR 123 HA -0.00 0.18 0.36 -0.75 4.39 4.18 1apnA1 THR 123 HB -0.02 0.01 0.09 -0.04 4.32 4.36 1apnA1 THR 123 HG23 -0.02 -0.00 -0.20 -0.04 1.22 0.95 1apnA1 ASN 124 H 0.00 0.53 0.40 -0.55 8.53 8.91 1apnA1 ASN 124 HA 0.03 0.16 0.89 -0.75 4.76 5.08 1apnA1 ASN 124 HB2 0.00 -0.02 0.26 -0.04 2.88 3.08 1apnA1 ASN 124 HB3 0.03 0.00 0.06 -0.04 2.79 2.84 1apnA1 ASN 124 HD21 0.10 -0.01 0.03 -0.04 7.03 7.11 1apnA1 ASN 124 HD22 0.11 -0.02 0.03 -0.04 7.74 7.81 1apnA1 ALA 125 H 0.03 0.27 0.21 -0.55 8.40 8.36 1apnA1 ALA 125 HA 0.01 0.28 0.97 -0.75 4.34 4.85 1apnA1 ALA 125 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1apnA1 LEU 126 H 0.02 0.61 0.40 -0.55 8.37 8.86 1apnA1 LEU 126 HA 0.10 0.19 0.89 -0.75 4.35 4.78 1apnA1 LEU 126 HB2 0.17 0.04 0.02 -0.04 1.64 1.82 1apnA1 LEU 126 HB3 0.18 -0.07 0.11 -0.04 1.64 1.82 1apnA1 LEU 126 HG 0.23 -0.02 -0.29 -0.04 1.64 1.51 1apnA1 LEU 126 HD13 0.21 -0.00 0.06 -0.04 0.93 1.16 1apnA1 LEU 126 HD23 0.37 0.01 -0.10 -0.04 0.89 1.13 1apnA1 HIS 127 H 0.11 0.29 0.20 -0.55 8.41 8.46 1apnA1 HIS 127 HA -0.20 0.31 0.95 -0.75 4.63 4.94 1apnA1 HIS 127 HB2 -0.13 -0.00 -0.01 -0.04 3.26 3.08 1apnA1 HIS 127 HB3 -0.08 -0.06 0.08 -0.04 3.20 3.10 1apnA1 HIS 127 HD2 -0.09 -0.05 -0.16 -0.04 6.97 6.63 1apnA1 HIS 127 HE1 -0.13 -0.05 -0.09 -0.04 7.75 7.43 1apnA1 PHE 128 H -0.98 0.43 0.37 -0.55 8.34 7.62 1apnA1 PHE 128 HA -0.54 0.21 0.77 -0.75 4.62 4.30 1apnA1 PHE 128 HB2 -0.87 0.00 0.12 -0.04 3.15 2.36 1apnA1 PHE 128 HB3 -0.72 0.05 0.05 -0.04 3.06 2.39 1apnA1 PHE 128 HD2 -0.73 0.01 -0.20 -0.04 7.28 6.32 1apnA1 PHE 128 HE2 -1.12 0.03 -0.14 -0.04 7.38 6.11 1apnA1 PHE 128 HZ -1.10 0.02 -0.10 -0.04 7.32 6.11 1apnA1 MET 129 H -0.38 0.26 0.17 -0.55 8.47 7.97 1apnA1 MET 129 HA -0.22 0.17 0.83 -0.75 4.52 4.54 1apnA1 MET 129 HB2 -0.19 0.04 -0.10 -0.04 2.15 1.85 1apnA1 MET 129 HB3 -0.12 -0.02 0.14 -0.04 2.03 1.99 1apnA1 MET 129 HG2 -0.01 -0.04 -0.31 -0.04 2.63 2.22 1apnA1 MET 129 HG3 -0.00 0.02 -0.04 -0.04 2.56 2.49 1apnA1 MET 129 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1apnA1 PHE 130 H 0.17 0.82 0.29 -0.55 8.34 9.07 1apnA1 PHE 130 HA -0.16 0.17 1.06 -0.75 4.62 4.94 1apnA1 PHE 130 HB2 0.09 -0.03 0.28 -0.04 3.15 3.45 1apnA1 PHE 130 HB3 -0.99 0.02 -0.04 -0.04 3.06 2.01 1apnA1 PHE 130 HD2 -0.01 0.10 0.02 -0.04 7.28 7.35 1apnA1 PHE 130 HE2 -0.31 -0.03 -0.06 -0.04 7.38 6.95 1apnA1 PHE 130 HZ 0.15 0.04 -0.09 -0.04 7.32 7.38 1apnA1 ASN 131 H -0.02 0.19 0.13 -0.55 8.53 8.30 1apnA1 ASN 131 HA 0.13 0.23 1.11 -0.75 4.76 5.47 1apnA1 ASN 131 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 1apnA1 ASN 131 HB3 0.06 0.04 0.17 -0.04 2.79 3.02 1apnA1 ASN 131 HD21 0.05 -0.01 -0.10 -0.04 7.03 6.92 1apnA1 ASN 131 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1apnA1 GLN 132 H -0.20 0.16 -0.04 -0.55 8.47 7.83 1apnA1 GLN 132 HA 0.12 0.33 0.81 -0.75 4.36 4.87 1apnA1 GLN 132 HB2 0.03 -0.06 -0.35 -0.04 2.15 1.73 1apnA1 GLN 132 HB3 0.02 -0.09 0.07 -0.04 2.02 1.98 1apnA1 GLN 132 HG2 0.08 0.13 0.18 -0.04 2.40 2.75 1apnA1 GLN 132 HG3 0.05 -0.02 0.02 -0.04 2.39 2.41 1apnA1 GLN 132 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 1apnA1 GLN 132 HE22 0.04 0.02 -0.00 -0.04 7.69 7.70 1apnA1 PHE 133 H 0.42 0.78 0.05 -0.55 8.34 9.03 1apnA1 PHE 133 HA 0.10 0.07 0.84 -0.75 4.62 4.88 1apnA1 PHE 133 HB2 0.03 -0.02 -0.42 -0.04 3.15 2.70 1apnA1 PHE 133 HB3 -0.00 0.02 -0.08 -0.04 3.06 2.95 1apnA1 PHE 133 HD2 -0.07 0.16 -0.07 -0.04 7.28 7.26 1apnA1 PHE 133 HE2 -0.10 0.11 -0.37 -0.04 7.38 6.98 1apnA1 PHE 133 HZ 0.28 -0.05 -0.24 -0.04 7.32 7.27 1apnA1 SER 134 H 0.15 0.13 0.05 -0.55 8.46 8.25 1apnA1 SER 134 HA 0.09 0.12 0.55 -0.75 4.49 4.50 1apnA1 SER 134 HB2 0.08 0.04 0.00 -0.04 3.95 4.03 1apnA1 SER 134 HB3 0.08 0.08 -0.17 -0.04 3.93 3.87 1apnA1 LYS 135 H 0.05 0.15 0.09 -0.55 8.42 8.16 1apnA1 LYS 135 HA 0.04 0.24 0.28 -0.75 4.32 4.12 1apnA1 LYS 135 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 1apnA1 LYS 135 HB3 0.03 -0.06 0.15 -0.04 1.79 1.87 1apnA1 LYS 135 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 1apnA1 LYS 135 HG3 0.02 0.01 -0.30 -0.04 1.46 1.14 1apnA1 LYS 135 HD2 0.02 0.06 0.08 -0.04 1.69 1.81 1apnA1 LYS 135 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1apnA1 LYS 135 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1apnA1 LYS 135 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1apnA1 ASP 136 H 0.03 0.08 -0.12 -0.55 8.40 7.84 1apnA1 ASP 136 HA 0.02 0.25 0.83 -0.75 4.63 4.97 1apnA1 ASP 136 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 1apnA1 ASP 136 HB3 0.01 -0.04 0.18 -0.04 2.70 2.82 1apnA1 GLN 137 H 0.03 0.33 -0.20 -0.55 8.47 8.09 1apnA1 GLN 137 HA 0.07 0.09 0.71 -0.75 4.36 4.48 1apnA1 GLN 137 HB2 0.10 0.20 -0.07 -0.04 2.15 2.34 1apnA1 GLN 137 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 1apnA1 GLN 137 HG2 0.15 0.04 -0.00 -0.04 2.40 2.54 1apnA1 GLN 137 HG3 0.10 -0.04 -0.05 -0.04 2.39 2.36 1apnA1 GLN 137 HE21 0.25 0.06 0.05 -0.04 6.97 7.29 1apnA1 GLN 137 HE22 0.38 -0.05 -0.03 -0.04 7.69 7.95 1apnA1 LYS 138 H -0.01 0.23 -0.11 -0.55 8.42 7.98 1apnA1 LYS 138 HA -0.08 0.13 0.14 -0.75 4.32 3.76 1apnA1 LYS 138 HB2 -0.09 -0.03 0.07 -0.04 1.87 1.78 1apnA1 LYS 138 HB3 -0.20 0.05 0.03 -0.04 1.79 1.63 1apnA1 LYS 138 HG2 -0.07 0.05 0.01 -0.04 1.46 1.41 1apnA1 LYS 138 HG3 -0.04 -0.06 -0.05 -0.04 1.46 1.27 1apnA1 LYS 138 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 1apnA1 LYS 138 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 1apnA1 LYS 138 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1apnA1 LYS 138 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1apnA1 ASP 139 H -0.00 0.02 -0.23 -0.55 8.40 7.64 1apnA1 ASP 139 HA -0.31 0.16 0.73 -0.75 4.63 4.46 1apnA1 ASP 139 HB2 -0.08 -0.05 0.23 -0.04 2.71 2.76 1apnA1 ASP 139 HB3 -0.05 0.01 0.11 -0.04 2.70 2.73 1apnA1 LEU 140 H 0.01 0.55 -0.21 -0.55 8.37 8.18 1apnA1 LEU 140 HA 0.08 0.26 0.94 -0.75 4.35 4.87 1apnA1 LEU 140 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 1apnA1 LEU 140 HB3 0.06 0.01 -0.09 -0.04 1.64 1.59 1apnA1 LEU 140 HG 0.00 -0.11 -0.24 -0.04 1.64 1.25 1apnA1 LEU 140 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1apnA1 LEU 140 HD23 0.22 0.01 -0.15 -0.04 0.89 0.94 1apnA1 ILE 141 H 0.07 0.67 0.21 -0.55 8.25 8.65 1apnA1 ILE 141 HA 0.07 0.12 0.75 -0.75 4.18 4.36 1apnA1 ILE 141 HB 0.02 -0.04 0.11 -0.04 1.89 1.94 1apnA1 ILE 141 HG12 0.08 -0.00 -0.02 -0.04 1.49 1.50 1apnA1 ILE 141 HG13 0.12 -0.05 -0.23 -0.04 1.21 1.00 1apnA1 ILE 141 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1apnA1 ILE 141 HD13 -0.20 0.02 -0.05 -0.04 0.88 0.61 1apnA1 LEU 142 H 0.02 0.18 0.08 -0.55 8.37 8.11 1apnA1 LEU 142 HA -0.00 0.18 0.97 -0.75 4.35 4.75 1apnA1 LEU 142 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 1apnA1 LEU 142 HB3 -0.01 0.17 -0.03 -0.04 1.64 1.72 1apnA1 LEU 142 HG 0.01 -0.06 -0.32 -0.04 1.64 1.24 1apnA1 LEU 142 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1apnA1 LEU 142 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 1apnA1 GLN 143 H -0.02 0.77 0.43 -0.55 8.47 9.10 1apnA1 GLN 143 HA -0.02 0.15 0.94 -0.75 4.36 4.68 1apnA1 GLN 143 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.13 1apnA1 GLN 143 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.90 1apnA1 GLN 143 HG2 -0.01 0.05 -0.11 -0.04 2.40 2.29 1apnA1 GLN 143 HG3 0.00 0.01 -0.48 -0.04 2.39 1.87 1apnA1 GLN 143 HE21 -0.02 0.49 0.10 -0.04 6.97 7.50 1apnA1 GLN 143 HE22 -0.02 -0.05 -0.05 -0.04 7.69 7.53 1apnA1 GLY 144 H -0.03 0.13 0.16 -0.55 8.43 8.15 1apnA1 GLY 144 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 1apnA1 GLY 144 HA3 -0.04 0.07 0.48 -0.51 4.01 4.01 1apnA1 ASP 145 H -0.03 0.59 0.58 -0.55 8.40 8.99 1apnA1 ASP 145 HA -0.02 0.15 0.72 -0.75 4.63 4.74 1apnA1 ASP 145 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 1apnA1 ASP 145 HB3 -0.01 -0.10 0.15 -0.04 2.70 2.71 1apnA1 ALA 146 H -0.03 0.13 -0.23 -0.55 8.40 7.72 1apnA1 ALA 146 HA -0.05 0.33 0.38 -0.75 4.34 4.25 1apnA1 ALA 146 HB3 -0.05 -0.08 0.07 -0.04 1.41 1.31 1apnA1 THR 147 H -0.06 0.46 0.36 -0.55 8.28 8.49 1apnA1 THR 147 HA -0.02 0.15 0.74 -0.75 4.39 4.50 1apnA1 THR 147 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 1apnA1 THR 147 HG23 -0.01 0.06 -0.22 -0.04 1.22 1.00 1apnA1 THR 148 H 0.00 0.25 0.25 -0.55 8.28 8.23 1apnA1 THR 148 HA -0.04 0.21 1.09 -0.75 4.39 4.89 1apnA1 THR 148 HB 0.13 0.00 -0.01 -0.04 4.32 4.40 1apnA1 THR 148 HG23 -0.00 -0.03 -0.14 -0.04 1.22 1.01 1apnA1 GLY 149 H 0.09 0.43 -0.14 -0.55 8.43 8.27 1apnA1 GLY 149 HA2 0.09 0.08 -0.02 -0.51 4.01 3.65 1apnA1 GLY 149 HA3 0.05 0.14 0.33 -0.51 4.01 4.02 1apnA1 THR 150 H 0.02 0.24 -0.36 -0.55 8.28 7.63 1apnA1 THR 150 HA 0.03 0.01 0.38 -0.75 4.39 4.05 1apnA1 THR 150 HB 0.01 0.01 0.02 -0.04 4.32 4.31 1apnA1 THR 150 HG23 0.01 0.00 -0.08 -0.04 1.22 1.12 1apnA1 ASP 151 H 0.04 0.15 0.33 -0.55 8.40 8.37 1apnA1 ASP 151 HA 0.05 -0.00 0.35 -0.75 4.63 4.27 1apnA1 ASP 151 HB2 0.04 -0.01 -0.52 -0.04 2.71 2.18 1apnA1 ASP 151 HB3 0.06 0.05 0.17 -0.04 2.70 2.93 1apnA1 GLY 152 H 0.08 0.63 -0.07 -0.55 8.43 8.52 1apnA1 GLY 152 HA2 0.14 0.36 0.40 -0.51 4.01 4.40 1apnA1 GLY 152 HA3 0.12 0.05 0.78 -0.51 4.01 4.45 1apnA1 ASN 153 H 0.09 0.24 -0.54 -0.55 8.53 7.78 1apnA1 ASN 153 HA 0.24 0.28 0.93 -0.75 4.76 5.45 1apnA1 ASN 153 HB2 0.02 0.12 -0.10 -0.04 2.88 2.89 1apnA1 ASN 153 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.74 1apnA1 ASN 153 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 1apnA1 ASN 153 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.60 1apnA1 LEU 154 H -0.37 0.56 0.26 -0.55 8.37 8.28 1apnA1 LEU 154 HA -0.28 0.22 0.97 -0.75 4.35 4.51 1apnA1 LEU 154 HB2 -1.20 -0.03 -0.00 -0.04 1.64 0.37 1apnA1 LEU 154 HB3 -0.89 0.04 0.15 -0.04 1.64 0.90 1apnA1 LEU 154 HG -0.28 -0.03 -0.33 -0.04 1.64 0.96 1apnA1 LEU 154 HD13 -0.19 0.05 -0.11 -0.04 0.93 0.64 1apnA1 LEU 154 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.37 1apnA1 GLU 155 H -0.12 0.60 0.24 -0.55 8.60 8.78 1apnA1 GLU 155 HA -0.06 0.11 0.89 -0.75 4.29 4.48 1apnA1 GLU 155 HB2 -0.04 -0.00 0.17 -0.04 2.09 2.17 1apnA1 GLU 155 HB3 -0.02 0.16 0.03 -0.04 1.99 2.11 1apnA1 GLU 155 HG2 -0.03 -0.02 -0.23 -0.04 2.34 2.01 1apnA1 GLU 155 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.22 1apnA1 LEU 156 H -0.06 0.57 0.18 -0.55 8.37 8.52 1apnA1 LEU 156 HA -0.08 0.04 0.46 -0.75 4.35 4.01 1apnA1 LEU 156 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1apnA1 LEU 156 HB3 -0.07 -0.01 -0.17 -0.04 1.64 1.34 1apnA1 LEU 156 HG -0.14 0.03 -0.17 -0.04 1.64 1.32 1apnA1 LEU 156 HD13 -0.17 -0.01 -0.29 -0.04 0.93 0.42 1apnA1 LEU 156 HD23 -0.17 0.00 -0.27 -0.04 0.89 0.42 1apnA1 THR 157 H -0.02 -0.01 -0.08 -0.55 8.28 7.62 1apnA1 THR 157 HA -0.01 0.16 0.52 -0.75 4.39 4.30 1apnA1 THR 157 HB 0.02 0.03 -0.07 -0.04 4.32 4.26 1apnA1 THR 157 HG23 0.01 -0.02 -0.41 -0.04 1.22 0.76 1apnA1 ARG 158 H 0.00 0.09 0.06 -0.55 8.46 8.07 1apnA1 ARG 158 HA -0.00 0.14 0.52 -0.75 4.34 4.25 1apnA1 ARG 158 HB2 0.00 0.08 0.03 -0.04 1.90 1.96 1apnA1 ARG 158 HB3 -0.00 0.05 0.09 -0.04 1.80 1.90 1apnA1 ARG 158 HG2 0.00 -0.02 0.06 -0.04 1.67 1.67 1apnA1 ARG 158 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 1apnA1 ARG 158 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 1apnA1 ARG 158 HD3 0.00 0.05 -0.20 -0.04 3.22 3.03 1apnA1 VAL 159 H 0.00 0.14 0.21 -0.55 8.24 8.04 1apnA1 VAL 159 HA 0.01 0.11 0.65 -0.75 4.13 4.14 1apnA1 VAL 159 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1apnA1 VAL 159 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1apnA1 VAL 159 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1apnA1 SER 160 H 0.01 0.15 0.05 -0.55 8.46 8.13 1apnA1 SER 160 HA 0.01 0.20 0.50 -0.75 4.49 4.44 1apnA1 SER 160 HB2 0.01 -0.03 0.14 -0.04 3.95 4.04 1apnA1 SER 160 HB3 0.01 0.03 0.19 -0.04 3.93 4.11 1apnA1 GLY 167 HA2 0.04 -0.07 0.34 -0.51 4.01 3.81 1apnA1 GLY 167 HA3 0.01 -0.08 0.19 -0.51 4.01 3.61 1apnA1 SER 168 H 0.06 0.36 0.00 -0.55 8.46 8.34 1apnA1 SER 168 HA 0.06 0.15 0.46 -0.75 4.49 4.40 1apnA1 SER 168 HB2 0.03 -0.04 -0.07 -0.04 3.95 3.83 1apnA1 SER 168 HB3 0.02 0.08 0.36 -0.04 3.93 4.34 1apnA1 SER 169 H 0.05 0.28 0.29 -0.55 8.46 8.53 1apnA1 SER 169 HA 0.01 0.11 0.68 -0.75 4.49 4.53 1apnA1 SER 169 HB2 0.02 0.23 -0.15 -0.04 3.95 4.00 1apnA1 SER 169 HB3 0.03 -0.06 0.09 -0.04 3.93 3.95 1apnA1 VAL 170 H -0.01 0.26 0.27 -0.55 8.24 8.20 1apnA1 VAL 170 HA -0.02 0.45 0.95 -0.75 4.13 4.76 1apnA1 VAL 170 HB -0.04 -0.07 0.09 -0.04 2.12 2.06 1apnA1 VAL 170 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 1apnA1 VAL 170 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 1apnA1 GLY 171 H -0.05 0.56 0.35 -0.55 8.43 8.74 1apnA1 GLY 171 HA2 -0.05 0.01 0.77 -0.51 4.01 4.24 1apnA1 GLY 171 HA3 -0.04 0.49 0.52 -0.51 4.01 4.47 1apnA1 ARG 172 H -0.04 0.63 0.40 -0.55 8.46 8.89 1apnA1 ARG 172 HA -0.04 0.24 0.80 -0.75 4.34 4.59 1apnA1 ARG 172 HB2 0.00 -0.07 -0.04 -0.04 1.90 1.76 1apnA1 ARG 172 HB3 0.09 0.08 0.04 -0.04 1.80 1.97 1apnA1 ARG 172 HG2 -0.14 0.16 -0.19 -0.04 1.67 1.46 1apnA1 ARG 172 HG3 -0.11 -0.14 -0.33 -0.04 1.67 1.05 1apnA1 ARG 172 HD2 -0.56 -0.01 -0.22 -0.04 3.22 2.38 1apnA1 ARG 172 HD3 -0.29 0.17 -0.12 -0.04 3.22 2.94 1apnA1 ALA 173 H -0.07 0.56 0.33 -0.55 8.40 8.68 1apnA1 ALA 173 HA -0.00 0.27 0.86 -0.75 4.34 4.72 1apnA1 ALA 173 HB3 -0.09 -0.03 0.06 -0.04 1.41 1.30 1apnA1 LEU 174 H 0.06 0.63 0.28 -0.55 8.37 8.80 1apnA1 LEU 174 HA 0.08 0.22 1.22 -0.75 4.35 5.12 1apnA1 LEU 174 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 1apnA1 LEU 174 HB3 -0.01 0.12 0.01 -0.04 1.64 1.72 1apnA1 LEU 174 HG 0.04 -0.00 -0.29 -0.04 1.64 1.34 1apnA1 LEU 174 HD13 0.11 -0.03 -0.29 -0.04 0.93 0.68 1apnA1 LEU 174 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.73 1apnA1 PHE 175 H 0.23 0.45 0.30 -0.55 8.34 8.76 1apnA1 PHE 175 HA -0.05 0.12 0.71 -0.75 4.62 4.64 1apnA1 PHE 175 HB2 -0.52 -0.05 0.10 -0.04 3.15 2.65 1apnA1 PHE 175 HB3 -0.21 0.01 0.13 -0.04 3.06 2.95 1apnA1 PHE 175 HD2 -0.20 0.09 0.02 -0.04 7.28 7.15 1apnA1 PHE 175 HE2 -0.10 -0.02 0.03 -0.04 7.38 7.25 1apnA1 PHE 175 HZ -0.13 -0.01 0.05 -0.04 7.32 7.19 1apnA1 TYR 176 H -0.73 0.47 0.23 -0.55 8.29 7.71 1apnA1 TYR 176 HA -0.24 0.06 0.30 -0.75 4.56 3.92 1apnA1 TYR 176 HB2 -0.47 0.05 0.07 -0.04 3.06 2.67 1apnA1 TYR 176 HB3 -0.57 -0.11 0.05 -0.04 2.98 2.31 1apnA1 TYR 176 HD2 -0.16 -0.02 -0.18 -0.04 7.15 6.76 1apnA1 TYR 176 HE2 -0.08 -0.03 -0.02 -0.04 6.85 6.68 1apnA1 ALA 177 H -0.69 -0.01 -0.03 -0.55 8.40 7.12 1apnA1 ALA 177 HA -0.07 0.10 0.63 -0.75 4.34 4.23 1apnA1 ALA 177 HB3 0.18 -0.01 0.06 -0.04 1.41 1.61 1apnA1 PRO 178 HA 0.11 0.21 0.66 -0.51 4.44 4.92 1apnA1 PRO 178 HB2 0.23 -0.06 -0.03 -0.04 2.28 2.38 1apnA1 PRO 178 HB3 0.15 0.00 0.04 -0.04 2.02 2.17 1apnA1 PRO 178 HG2 -0.18 -0.03 0.06 -0.04 2.03 1.84 1apnA1 PRO 178 HG3 -0.11 0.10 0.06 -0.04 2.03 2.05 1apnA1 PRO 178 HD2 -0.01 0.01 0.23 -0.04 3.68 3.86 1apnA1 PRO 178 HD3 -0.14 0.24 0.31 -0.04 3.65 4.02 1apnA1 VAL 179 H 0.20 0.83 0.39 -0.55 8.24 9.11 1apnA1 VAL 179 HA 0.21 0.11 0.74 -0.75 4.13 4.44 1apnA1 VAL 179 HB 0.08 -0.01 -0.03 -0.04 2.12 2.12 1apnA1 VAL 179 HG13 0.30 -0.01 -0.21 -0.04 0.97 1.01 1apnA1 VAL 179 HG23 0.15 0.04 -0.15 -0.04 0.95 0.95 1apnA1 HIS 180 H -0.07 0.16 0.03 -0.55 8.41 7.99 1apnA1 HIS 180 HA -1.17 0.22 0.83 -0.75 4.63 3.76 1apnA1 HIS 180 HB2 -1.03 -0.01 0.07 -0.04 3.26 2.25 1apnA1 HIS 180 HB3 -0.40 -0.04 0.15 -0.04 3.20 2.87 1apnA1 HIS 180 HD2 -1.11 0.30 0.13 -0.04 6.97 6.24 1apnA1 HIS 180 HE1 -0.07 -0.08 0.01 -0.04 7.75 7.56 1apnA1 ILE 181 H -0.18 0.41 0.10 -0.55 8.25 8.04 1apnA1 ILE 181 HA 0.06 0.11 0.49 -0.75 4.18 4.09 1apnA1 ILE 181 HB 0.23 -0.06 -0.14 -0.04 1.89 1.89 1apnA1 ILE 181 HG12 0.03 -0.05 -0.16 -0.04 1.49 1.28 1apnA1 ILE 181 HG13 -0.08 0.13 0.01 -0.04 1.21 1.22 1apnA1 ILE 181 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 1apnA1 ILE 181 HD13 0.25 0.06 -0.26 -0.04 0.88 0.90 1apnA1 TRP 182 H -0.26 0.40 0.05 -0.55 7.97 7.60 1apnA1 TRP 182 HA -0.10 0.07 0.25 -0.75 4.62 4.08 1apnA1 TRP 182 HB2 -0.00 -0.04 0.08 -0.04 3.23 3.23 1apnA1 TRP 182 HB3 0.04 0.08 -0.10 -0.04 3.23 3.21 1apnA1 TRP 182 HD1 0.04 -0.04 -0.35 -0.04 7.22 6.83 1apnA1 TRP 182 HE1 0.05 0.61 -0.20 -0.04 10.20 10.62 1apnA1 TRP 182 HE3 0.00 -0.09 -0.48 -0.04 7.59 6.98 1apnA1 TRP 182 HZ2 0.06 0.14 -0.01 -0.04 7.44 7.58 1apnA1 TRP 182 HZ3 0.05 -0.09 -0.10 -0.04 7.13 6.95 1apnA1 TRP 182 HH2 0.06 -0.02 -0.04 -0.04 7.19 7.15 1apnA1 GLU 183 H 0.28 0.45 0.14 -0.55 8.60 8.94 1apnA1 GLU 183 HA 0.09 0.12 0.59 -0.75 4.29 4.33 1apnA1 GLU 183 HB2 -0.33 0.07 -0.30 -0.04 2.09 1.49 1apnA1 GLU 183 HB3 -0.02 -0.10 -0.08 -0.04 1.99 1.76 1apnA1 GLU 183 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 1apnA1 GLU 183 HG3 -0.07 0.09 -0.01 -0.04 2.34 2.31 1apnA1 SER 184 H 0.24 0.17 0.11 -0.55 8.46 8.42 1apnA1 SER 184 HA 0.14 0.15 0.44 -0.75 4.49 4.46 1apnA1 SER 184 HB2 0.15 -0.03 0.12 -0.04 3.95 4.15 1apnA1 SER 184 HB3 0.11 0.07 0.06 -0.04 3.93 4.12 1apnA1 SER 185 H 0.08 0.02 -0.15 -0.55 8.46 7.86 1apnA1 SER 185 HA 0.03 0.24 0.71 -0.75 4.49 4.72 1apnA1 SER 185 HB2 0.03 -0.05 0.12 -0.04 3.95 4.01 1apnA1 SER 185 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 1apnA1 ALA 186 H 0.04 0.23 -0.42 -0.55 8.40 7.71 1apnA1 ALA 186 HA 0.01 0.01 0.52 -0.75 4.34 4.12 1apnA1 ALA 186 HB3 0.01 0.00 -0.09 -0.04 1.41 1.29 1apnA1 VAL 187 H 0.00 0.52 0.20 -0.55 8.24 8.41 1apnA1 VAL 187 HA -0.01 0.11 0.65 -0.75 4.13 4.13 1apnA1 VAL 187 HB -0.00 -0.04 -0.04 -0.04 2.12 1.99 1apnA1 VAL 187 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 1apnA1 VAL 187 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.83 1apnA1 VAL 188 H -0.01 0.30 0.08 -0.55 8.24 8.06 1apnA1 VAL 188 HA -0.03 0.08 0.43 -0.75 4.13 3.85 1apnA1 VAL 188 HB -0.05 0.13 0.03 -0.04 2.12 2.19 1apnA1 VAL 188 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 1apnA1 VAL 188 HG23 -0.07 -0.05 -0.10 -0.04 0.95 0.70 1apnA1 ALA 189 H -0.00 0.13 0.19 -0.55 8.40 8.17 1apnA1 ALA 189 HA 0.02 0.34 0.96 -0.75 4.34 4.91 1apnA1 ALA 189 HB3 0.11 0.03 0.17 -0.04 1.41 1.68 1apnA1 SER 190 H 0.04 0.68 0.39 -0.55 8.46 9.02 1apnA1 SER 190 HA -0.04 0.08 0.71 -0.75 4.49 4.48 1apnA1 SER 190 HB2 -0.11 0.11 0.26 -0.04 3.95 4.17 1apnA1 SER 190 HB3 -0.08 -0.08 -0.09 -0.04 3.93 3.64 1apnA1 PHE 191 H -0.24 0.45 0.39 -0.55 8.34 8.39 1apnA1 PHE 191 HA -0.18 0.27 1.00 -0.75 4.62 4.96 1apnA1 PHE 191 HB2 -0.20 0.03 0.21 -0.04 3.15 3.16 1apnA1 PHE 191 HB3 0.08 -0.02 0.05 -0.04 3.06 3.12 1apnA1 PHE 191 HD2 0.22 0.02 -0.30 -0.04 7.28 7.18 1apnA1 PHE 191 HE2 0.08 -0.02 -0.20 -0.04 7.38 7.20 1apnA1 PHE 191 HZ 0.13 -0.00 -0.17 -0.04 7.32 7.24 1apnA1 GLU 192 H -0.12 0.51 0.43 -0.55 8.60 8.87 1apnA1 GLU 192 HA 0.06 0.30 1.01 -0.75 4.29 4.91 1apnA1 GLU 192 HB2 -0.08 -0.03 -0.36 -0.04 2.09 1.58 1apnA1 GLU 192 HB3 -0.10 -0.07 0.06 -0.04 1.99 1.85 1apnA1 GLU 192 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 1apnA1 GLU 192 HG3 -0.03 0.02 0.10 -0.04 2.34 2.38 1apnA1 ALA 193 H 0.09 0.62 0.44 -0.55 8.40 9.00 1apnA1 ALA 193 HA 0.11 0.25 0.92 -0.75 4.34 4.87 1apnA1 ALA 193 HB3 -0.20 -0.01 0.09 -0.04 1.41 1.25 1apnA1 THR 194 H 0.24 0.60 0.40 -0.55 8.28 8.96 1apnA1 THR 194 HA 0.07 0.38 0.98 -0.75 4.39 5.07 1apnA1 THR 194 HB 0.15 -0.09 0.11 -0.04 4.32 4.45 1apnA1 THR 194 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.04 1apnA1 PHE 195 H -0.19 0.50 0.37 -0.55 8.34 8.47 1apnA1 PHE 195 HA 0.24 0.26 0.77 -0.75 4.62 5.14 1apnA1 PHE 195 HB2 0.06 0.07 0.19 -0.04 3.15 3.43 1apnA1 PHE 195 HB3 0.11 0.01 0.11 -0.04 3.06 3.24 1apnA1 PHE 195 HD2 0.01 -0.01 -0.22 -0.04 7.28 7.02 1apnA1 PHE 195 HE2 -0.27 -0.00 -0.11 -0.04 7.38 6.96 1apnA1 PHE 195 HZ -0.22 0.02 -0.13 -0.04 7.32 6.96 1apnA1 THR 196 H 0.27 0.35 0.36 -0.55 8.28 8.71 1apnA1 THR 196 HA 0.01 0.34 1.38 -0.75 4.39 5.36 1apnA1 THR 196 HB -0.03 0.13 0.10 -0.04 4.32 4.49 1apnA1 THR 196 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1apnA1 PHE 197 H -0.30 0.65 0.35 -0.55 8.34 8.49 1apnA1 PHE 197 HA 0.10 0.25 1.08 -0.75 4.62 5.30 1apnA1 PHE 197 HB2 0.13 0.04 -0.03 -0.04 3.15 3.25 1apnA1 PHE 197 HB3 0.25 -0.03 -0.24 -0.04 3.06 3.00 1apnA1 PHE 197 HD2 -0.06 0.03 -0.20 -0.04 7.28 7.01 1apnA1 PHE 197 HE2 0.02 -0.02 -0.26 -0.04 7.38 7.09 1apnA1 PHE 197 HZ -0.13 0.01 -0.14 -0.04 7.32 7.03 1apnA1 LEU 198 H 0.21 0.60 0.21 -0.55 8.37 8.83 1apnA1 LEU 198 HA 0.03 0.28 0.79 -0.75 4.35 4.70 1apnA1 LEU 198 HB2 0.05 -0.03 -0.18 -0.04 1.64 1.44 1apnA1 LEU 198 HB3 0.07 -0.11 0.07 -0.04 1.64 1.63 1apnA1 LEU 198 HG 0.02 0.02 -0.21 -0.04 1.64 1.43 1apnA1 LEU 198 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1apnA1 LEU 198 HD23 0.03 0.04 -0.41 -0.04 0.89 0.51 1apnA1 ILE 199 H 0.17 0.36 0.09 -0.55 8.25 8.31 1apnA1 ILE 199 HA 0.13 0.43 1.00 -0.75 4.18 4.98 1apnA1 ILE 199 HB 0.19 -0.01 0.09 -0.04 1.89 2.12 1apnA1 ILE 199 HG12 0.23 0.07 -0.06 -0.04 1.49 1.69 1apnA1 ILE 199 HG13 0.47 -0.11 -0.25 -0.04 1.21 1.28 1apnA1 ILE 199 HG23 0.07 0.02 -0.18 -0.04 0.93 0.80 1apnA1 ILE 199 HD13 0.45 -0.00 -0.14 -0.04 0.88 1.14 1apnA1 LYS 200 H 0.05 0.23 0.11 -0.55 8.42 8.25 1apnA1 LYS 200 HA 0.00 0.06 1.05 -0.75 4.32 4.68 1apnA1 LYS 200 HB2 0.02 0.01 -0.12 -0.04 1.87 1.74 1apnA1 LYS 200 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 1apnA1 LYS 200 HG2 -0.00 0.04 -0.17 -0.04 1.46 1.29 1apnA1 LYS 200 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1apnA1 LYS 200 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1apnA1 LYS 200 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.61 1apnA1 LYS 200 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1apnA1 LYS 200 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 1apnA1 SER 201 H -0.02 0.26 0.12 -0.55 8.46 8.27 1apnA1 SER 201 HA 0.00 0.29 0.87 -0.75 4.49 4.89 1apnA1 SER 201 HB2 -0.05 -0.08 -0.06 -0.04 3.95 3.72 1apnA1 SER 201 HB3 -0.07 0.17 0.09 -0.04 3.93 4.08 1apnA1 PRO 202 HA -0.02 0.12 0.66 -0.51 4.44 4.69 1apnA1 PRO 202 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.24 1apnA1 PRO 202 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1apnA1 PRO 202 HG2 0.02 -0.02 0.04 -0.04 2.03 2.02 1apnA1 PRO 202 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 1apnA1 PRO 202 HD2 0.02 0.55 0.27 -0.04 3.68 4.48 1apnA1 PRO 202 HD3 0.01 0.08 -0.03 -0.04 3.65 3.67 1apnA1 ASP 203 H -0.01 0.11 -0.10 -0.55 8.40 7.86 1apnA1 ASP 203 HA -0.05 0.09 0.63 -0.75 4.63 4.54 1apnA1 ASP 203 HB2 0.00 0.01 -0.04 -0.04 2.71 2.63 1apnA1 ASP 203 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 1apnA1 SER 204 H -0.18 0.09 0.09 -0.55 8.46 7.91 1apnA1 SER 204 HA -0.09 0.17 0.29 -0.75 4.49 4.11 1apnA1 SER 204 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1apnA1 SER 204 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 1apnA1 HIS 205 H -0.67 -0.01 -0.17 -0.55 8.41 7.01 1apnA1 HIS 205 HA -0.12 0.25 0.79 -0.75 4.63 4.79 1apnA1 HIS 205 HB2 -0.06 0.05 0.11 -0.04 3.26 3.33 1apnA1 HIS 205 HB3 -0.05 0.02 -0.03 -0.04 3.20 3.10 1apnA1 HIS 205 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.93 1apnA1 HIS 205 HE1 0.14 -0.00 0.01 -0.04 7.75 7.85 1apnA1 PRO 206 HA -1.34 0.00 0.31 -0.51 4.44 2.90 1apnA1 PRO 206 HB2 -0.29 0.01 -0.21 -0.04 2.28 1.76 1apnA1 PRO 206 HB3 -0.37 -0.01 -0.08 -0.04 2.02 1.52 1apnA1 PRO 206 HG2 -0.15 -0.01 -0.09 -0.04 2.03 1.74 1apnA1 PRO 206 HG3 -0.18 0.24 -0.16 -0.04 2.03 1.89 1apnA1 PRO 206 HD2 -0.19 0.08 0.03 -0.04 3.68 3.56 1apnA1 PRO 206 HD3 -0.16 0.36 -0.30 -0.04 3.65 3.50 1apnA1 ALA 207 H -1.11 0.08 0.08 -0.55 8.40 6.90 1apnA1 ALA 207 HA -0.45 0.26 0.58 -0.75 4.34 3.97 1apnA1 ALA 207 HB3 -0.19 -0.04 0.10 -0.04 1.41 1.24 1apnA1 ASP 208 H -0.52 0.26 0.12 -0.55 8.40 7.71 1apnA1 ASP 208 HA -0.04 0.23 0.77 -0.75 4.63 4.83 1apnA1 ASP 208 HB2 -0.09 0.00 -0.45 -0.04 2.71 2.14 1apnA1 ASP 208 HB3 -0.02 -0.01 -0.20 -0.04 2.70 2.44 1apnA1 GLY 209 H 0.13 0.54 0.31 -0.55 8.43 8.87 1apnA1 GLY 209 HA2 0.10 0.31 0.77 -0.51 4.01 4.68 1apnA1 GLY 209 HA3 0.21 -0.01 0.44 -0.51 4.01 4.14 1apnA1 ILE 210 H -0.07 0.49 0.37 -0.55 8.25 8.48 1apnA1 ILE 210 HA -0.05 0.24 1.02 -0.75 4.18 4.63 1apnA1 ILE 210 HB -0.14 0.03 0.01 -0.04 1.89 1.74 1apnA1 ILE 210 HG12 -0.29 -0.05 0.10 -0.04 1.49 1.20 1apnA1 ILE 210 HG13 -0.49 -0.02 -0.07 -0.04 1.21 0.59 1apnA1 ILE 210 HG23 -0.04 0.00 -0.01 -0.04 0.93 0.84 1apnA1 ILE 210 HD13 0.04 -0.05 -0.16 -0.04 0.88 0.67 1apnA1 ALA 211 H -0.13 0.52 0.35 -0.55 8.40 8.59 1apnA1 ALA 211 HA -0.02 0.24 1.03 -0.75 4.34 4.83 1apnA1 ALA 211 HB3 -0.01 0.00 -0.17 -0.04 1.41 1.19 1apnA1 PHE 212 H 0.15 0.51 0.36 -0.55 8.34 8.80 1apnA1 PHE 212 HA -0.33 0.25 0.98 -0.75 4.62 4.77 1apnA1 PHE 212 HB2 -0.24 -0.03 0.14 -0.04 3.15 2.98 1apnA1 PHE 212 HB3 0.08 -0.07 0.22 -0.04 3.06 3.24 1apnA1 PHE 212 HD2 -0.06 -0.05 -0.07 -0.04 7.28 7.07 1apnA1 PHE 212 HE2 0.29 -0.04 -0.10 -0.04 7.38 7.49 1apnA1 PHE 212 HZ -0.03 -0.04 -0.05 -0.04 7.32 7.16 1apnA1 PHE 213 H -0.99 0.66 0.28 -0.55 8.34 7.74 1apnA1 PHE 213 HA -0.27 0.24 0.90 -0.75 4.62 4.73 1apnA1 PHE 213 HB2 -0.22 0.08 -0.01 -0.04 3.15 2.96 1apnA1 PHE 213 HB3 -0.23 -0.05 -0.36 -0.04 3.06 2.38 1apnA1 PHE 213 HD2 -0.24 0.01 -0.48 -0.04 7.28 6.53 1apnA1 PHE 213 HE2 -0.18 0.04 -0.43 -0.04 7.38 6.77 1apnA1 PHE 213 HZ -0.13 0.02 -0.32 -0.04 7.32 6.84 1apnA1 ILE 214 H -0.01 0.63 0.37 -0.55 8.25 8.69 1apnA1 ILE 214 HA -0.33 0.26 1.02 -0.75 4.18 4.37 1apnA1 ILE 214 HB -0.05 -0.08 0.11 -0.04 1.89 1.82 1apnA1 ILE 214 HG12 -0.35 0.05 -0.17 -0.04 1.49 0.99 1apnA1 ILE 214 HG13 -0.23 -0.07 -0.41 -0.04 1.21 0.47 1apnA1 ILE 214 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 1apnA1 ILE 214 HD13 -0.26 -0.02 -0.14 -0.04 0.88 0.42 1apnA1 SER 215 H -0.06 0.55 0.32 -0.55 8.46 8.73 1apnA1 SER 215 HA 0.06 0.44 0.98 -0.75 4.49 5.22 1apnA1 SER 215 HB2 0.06 -0.08 0.17 -0.04 3.95 4.06 1apnA1 SER 215 HB3 0.26 -0.01 -0.22 -0.04 3.93 3.91 1apnA1 ASN 216 H 0.03 0.11 0.27 -0.55 8.53 8.39 1apnA1 ASN 216 HA 0.03 0.17 0.59 -0.75 4.76 4.80 1apnA1 ASN 216 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 1apnA1 ASN 216 HB3 0.03 0.08 0.18 -0.04 2.79 3.04 1apnA1 ASN 216 HD21 -0.01 0.03 -0.12 -0.04 7.03 6.89 1apnA1 ASN 216 HD22 -0.01 -0.06 -0.39 -0.04 7.74 7.24 1apnA1 ILE 217 H 0.00 0.16 0.11 -0.55 8.25 7.97 1apnA1 ILE 217 HA -0.01 0.08 -0.31 -0.75 4.18 3.18 1apnA1 ILE 217 HB -0.05 0.08 0.00 -0.04 1.89 1.88 1apnA1 ILE 217 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.36 1apnA1 ILE 217 HG13 -0.06 0.07 -0.29 -0.04 1.21 0.89 1apnA1 ILE 217 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1apnA1 ILE 217 HD13 -0.13 0.01 -0.04 -0.04 0.88 0.67 1apnA1 ASP 218 H -0.02 0.02 -0.59 -0.55 8.40 7.26 1apnA1 ASP 218 HA -0.05 0.23 0.72 -0.75 4.63 4.78 1apnA1 ASP 218 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 1apnA1 ASP 218 HB3 -0.05 -0.02 -0.11 -0.04 2.70 2.47 1apnA1 SER 219 H -0.00 0.28 -0.23 -0.55 8.46 7.96 1apnA1 SER 219 HA -0.03 -0.01 0.58 -0.75 4.49 4.28 1apnA1 SER 219 HB2 0.03 0.05 0.06 -0.04 3.95 4.05 1apnA1 SER 219 HB3 0.05 -0.01 -0.12 -0.04 3.93 3.81 1apnA1 SER 220 H -0.06 0.27 0.15 -0.55 8.46 8.27 1apnA1 SER 220 HA -0.05 0.12 0.48 -0.75 4.49 4.28 1apnA1 SER 220 HB2 -0.04 -0.06 0.01 -0.04 3.95 3.82 1apnA1 SER 220 HB3 -0.04 0.09 -0.26 -0.04 3.93 3.69 1apnA1 ILE 221 H -0.07 0.06 0.02 -0.55 8.25 7.72 1apnA1 ILE 221 HA -0.15 0.32 0.27 -0.75 4.18 3.86 1apnA1 ILE 221 HB -0.07 -0.08 0.08 -0.04 1.89 1.78 1apnA1 ILE 221 HG12 -0.13 0.14 -0.09 -0.04 1.49 1.37 1apnA1 ILE 221 HG13 -0.08 -0.07 -0.02 -0.04 1.21 0.99 1apnA1 ILE 221 HG23 -0.09 0.05 -0.15 -0.04 0.93 0.70 1apnA1 ILE 221 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.56 1apnA1 PRO 222 HA -0.05 -0.01 0.54 -0.51 4.44 4.41 1apnA1 PRO 222 HB2 -0.04 0.06 -0.21 -0.04 2.28 2.04 1apnA1 PRO 222 HB3 -0.05 0.01 0.02 -0.04 2.02 1.96 1apnA1 PRO 222 HG2 -0.11 -0.05 -0.63 -0.04 2.03 1.20 1apnA1 PRO 222 HG3 -0.12 0.18 -0.29 -0.04 2.03 1.76 1apnA1 PRO 222 HD2 -0.17 0.24 -0.04 -0.04 3.68 3.67 1apnA1 PRO 222 HD3 -0.15 0.35 0.21 -0.04 3.65 4.02 1apnA1 SER 223 H -0.03 0.12 0.12 -0.55 8.46 8.12 1apnA1 SER 223 HA -0.03 0.01 0.49 -0.75 4.49 4.20 1apnA1 SER 223 HB2 -0.02 -0.00 0.07 -0.04 3.95 3.96 1apnA1 SER 223 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1apnA1 GLY 224 H -0.03 0.12 0.15 -0.55 8.43 8.13 1apnA1 GLY 224 HA2 -0.02 -0.04 0.25 -0.51 4.01 3.69 1apnA1 GLY 224 HA3 -0.02 0.18 0.35 -0.51 4.01 4.02 1apnA1 SER 225 H -0.05 0.43 -0.32 -0.55 8.46 7.98 1apnA1 SER 225 HA -0.03 0.26 0.44 -0.75 4.49 4.40 1apnA1 SER 225 HB2 -0.10 -0.23 -0.14 -0.04 3.95 3.44 1apnA1 SER 225 HB3 -0.07 0.13 -0.39 -0.04 3.93 3.56 1apnA1 THR 226 H -0.04 0.40 -0.46 -0.55 8.28 7.62 1apnA1 THR 226 HA -0.05 0.17 0.58 -0.75 4.39 4.34 1apnA1 THR 226 HB -0.02 -0.04 0.04 -0.04 4.32 4.26 1apnA1 THR 226 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 1apnA1 GLY 227 H -0.05 0.18 0.01 -0.55 8.43 8.02 1apnA1 GLY 227 HA2 -0.34 0.08 0.15 -0.51 4.01 3.38 1apnA1 GLY 227 HA3 -0.36 0.01 0.16 -0.51 4.01 3.31 1apnA1 ARG 228 H -0.50 0.14 0.11 -0.55 8.46 7.66 1apnA1 ARG 228 HA -0.39 0.08 0.15 -0.75 4.34 3.42 1apnA1 ARG 228 HB2 -0.02 0.10 0.03 -0.04 1.90 1.97 1apnA1 ARG 228 HB3 -0.26 -0.10 0.04 -0.04 1.80 1.44 1apnA1 ARG 228 HG2 -0.11 -0.05 -0.04 -0.04 1.67 1.43 1apnA1 ARG 228 HG3 -0.06 0.07 -0.36 -0.04 1.67 1.28 1apnA1 ARG 228 HD2 0.03 0.08 -0.07 -0.04 3.22 3.21 1apnA1 ARG 228 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.02 1apnA1 LEU 229 H -0.13 0.48 -0.46 -0.55 8.37 7.71 1apnA1 LEU 229 HA 0.15 0.12 0.54 -0.75 4.35 4.42 1apnA1 LEU 229 HB2 -0.03 0.00 -0.29 -0.04 1.64 1.28 1apnA1 LEU 229 HB3 0.07 0.13 0.03 -0.04 1.64 1.83 1apnA1 LEU 229 HG -0.04 -0.03 -0.13 -0.04 1.64 1.40 1apnA1 LEU 229 HD13 0.00 0.04 -0.32 -0.04 0.93 0.62 1apnA1 LEU 229 HD23 0.02 -0.01 -0.37 -0.04 0.89 0.49 1apnA1 LEU 230 H -0.09 0.43 -0.52 -0.55 8.37 7.65 1apnA1 LEU 230 HA -0.05 0.05 0.06 -0.75 4.35 3.66 1apnA1 LEU 230 HB2 -0.08 0.04 -0.46 -0.04 1.64 1.10 1apnA1 LEU 230 HB3 -0.07 -0.03 -0.15 -0.04 1.64 1.35 1apnA1 LEU 230 HG 0.03 0.07 -0.42 -0.04 1.64 1.28 1apnA1 LEU 230 HD13 0.11 -0.00 -0.27 -0.04 0.93 0.72 1apnA1 LEU 230 HD23 0.08 -0.00 -0.21 -0.04 0.89 0.71 1apnA1 GLY 231 H -0.11 0.50 -0.28 -0.55 8.43 8.00 1apnA1 GLY 231 HA2 -0.14 -0.02 0.24 -0.51 4.01 3.58 1apnA1 GLY 231 HA3 -0.18 0.08 0.65 -0.51 4.01 4.05 1apnA1 LEU 232 H -0.29 0.47 -0.12 -0.55 8.37 7.88 1apnA1 LEU 232 HA -0.58 0.16 0.62 -0.75 4.35 3.79 1apnA1 LEU 232 HB2 -1.06 0.05 -0.14 -0.04 1.64 0.45 1apnA1 LEU 232 HB3 -1.18 -0.05 -0.23 -0.04 1.64 0.14 1apnA1 LEU 232 HG -0.41 0.10 -0.39 -0.04 1.64 0.89 1apnA1 LEU 232 HD13 -0.28 -0.02 -0.29 -0.04 0.93 0.30 1apnA1 LEU 232 HD23 -1.01 0.01 -0.39 -0.04 0.89 -0.54 1apnA1 PHE 233 H -0.18 0.45 0.13 -0.55 8.34 8.19 1apnA1 PHE 233 HA -0.07 0.25 0.74 -0.75 4.62 4.79 1apnA1 PHE 233 HB2 -0.06 -0.06 0.03 -0.04 3.15 3.01 1apnA1 PHE 233 HB3 -0.05 0.06 0.07 -0.04 3.06 3.11 1apnA1 PHE 233 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.12 1apnA1 PHE 233 HE2 -0.04 0.00 -0.39 -0.04 7.38 6.91 1apnA1 PHE 233 HZ -0.03 -0.03 -0.40 -0.04 7.32 6.83 1apnA1 PRO 234 HA -0.00 0.15 0.42 -0.51 4.44 4.50 1apnA1 PRO 234 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1apnA1 PRO 234 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 1apnA1 PRO 234 HG2 0.03 -0.01 -0.04 -0.04 2.03 1.97 1apnA1 PRO 234 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1apnA1 PRO 234 HD2 0.15 0.11 0.23 -0.04 3.68 4.12 1apnA1 PRO 234 HD3 0.05 0.24 0.20 -0.04 3.65 4.11 1apnA1 ASP 235 H 0.08 0.26 -0.10 -0.55 8.40 8.08 1apnA1 ASP 235 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1apnA1 ASP 235 HB2 0.01 0.04 -0.45 -0.04 2.71 2.27 1apnA1 ASP 235 HB3 -0.00 -0.11 -0.08 -0.04 2.70 2.47 1apnA1 ALA 236 H -0.02 0.19 0.02 -0.55 8.40 8.04 1apnA1 ALA 236 HA -0.07 0.16 0.59 -0.75 4.34 4.27 1apnA1 ALA 236 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 1apnA1 ASN 237 H -0.04 0.11 -0.72 -0.55 8.53 7.33 1apnA1 ASN 237 HA -0.04 0.16 0.33 -0.75 4.76 4.46 1apnA1 ASN 237 HB2 -0.03 0.05 -0.02 -0.04 2.88 2.84 1apnA1 ASN 237 HB3 -0.03 0.06 0.01 -0.04 2.79 2.80 1apnA1 ASN 237 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 1apnA1 ASN 237 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69