============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 9 0.900 53.553 -15.701 54.267 -99.200 -91.000 PHE 10 1.000 56.343 -20.903 48.538 -99.200 -91.000 PHE 16 1.000 37.488 -31.180 54.464 -99.200 -91.000 TYR 19 0.840 27.785 -23.832 55.087 -99.200 -91.000 PHE 41 1.000 41.430 -32.572 50.990 -99.200 -91.000 HIS 43 0.900 43.767 -23.921 50.815 -99.200 -91.000 HIS 48 0.900 31.494 -14.895 63.051 -99.200 -91.000 TYR 50 0.840 32.224 -21.392 55.851 -99.200 -91.000 PHE 75 1.000 47.181 -20.904 52.999 -99.200 -91.000 TYR 76 0.840 41.691 -21.981 60.326 -99.200 -91.000 TRP 81 1.040 28.478 -12.569 58.070 -99.200 -91.000 TRP6 81 1.020 28.303 -13.424 55.868 -99.200 -91.000 PHE 84 1.000 31.378 -9.326 62.905 -99.200 -91.000 HIS 85 0.900 31.977 -6.286 54.309 -99.200 -91.000 TYR 105 0.840 50.421 -18.576 62.106 -99.200 -91.000 TYR 109 0.840 39.945 -12.322 58.829 -99.200 -91.000 HIS 112 0.900 32.188 -15.930 53.771 -99.200 -91.000 PHE 134 1.000 21.179 -1.173 51.124 -99.200 -91.000 TRP 143 1.040 43.235 -4.308 50.906 -99.200 -91.000 TRP6 143 1.020 42.990 -6.663 50.905 -99.200 -91.000 PHE 163 1.000 35.814 -7.810 47.100 -99.200 -91.000 TYR 179 0.840 51.057 -5.834 53.440 -99.200 -91.000 HIS 189 0.900 30.067 -24.077 38.567 -99.200 -91.000 TYR 191 0.840 27.145 -27.692 34.021 -99.200 -91.000 PHE 192 1.000 29.639 -17.921 37.334 -99.200 -91.000 PHE 200 1.000 41.769 -7.538 36.829 -99.200 -91.000 TYR 211 0.840 32.057 -19.754 46.190 -99.200 -91.000 TRP 222 1.040 21.535 -19.164 50.319 -99.200 -91.000 TRP6 222 1.020 22.788 -20.447 51.830 -99.200 -91.000 HIS 243 0.900 41.970 -38.893 31.504 -99.200 -91.000 TYR 254 0.840 37.986 -26.672 33.703 -99.200 -91.000 TYR 267 0.840 31.130 -31.784 56.946 -99.200 -91.000 PHE 279 1.000 47.557 -32.501 44.404 -99.200 -91.000 PHE 281 1.000 42.819 -37.362 36.998 -99.200 -91.000 HIS 299 0.900 24.544 -16.412 39.460 -99.200 -91.000 TYR 300 0.840 25.428 -25.316 40.290 -99.200 -91.000 PHE 301 1.000 26.262 -20.668 47.051 -99.200 -91.000 PHE 306 1.000 22.750 -14.653 47.490 -99.200 -91.000 HIS 309 0.900 24.631 -5.750 49.542 -99.200 -91.000 TYR 312 0.840 23.821 -10.714 42.577 -99.200 -91.000 TYR 314 0.840 27.826 -14.110 40.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1rA1 GLN 6 HA -0.12 -0.03 0.16 -0.75 4.36 3.62 1s1rA1 GLN 6 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1s1rA1 GLN 6 HB3 -0.09 -0.00 0.08 -0.04 2.02 1.96 1s1rA1 GLN 6 HG2 -0.00 0.01 0.02 -0.04 2.40 2.38 1s1rA1 GLN 6 HG3 0.10 -0.06 -0.08 -0.04 2.39 2.31 1s1rA1 GLN 6 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1s1rA1 GLN 6 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1s1rA1 CYS 7 H 0.02 0.16 0.13 -0.55 8.50 8.26 1s1rA1 CYS 7 HA 0.05 0.18 0.93 -0.75 4.58 4.98 1s1rA1 CYS 7 HB2 0.10 -0.04 -0.09 -0.04 2.97 2.90 1s1rA1 CYS 7 HB3 0.20 -0.02 -0.19 -0.04 2.97 2.92 1s1rA1 VAL 8 H 0.04 0.64 0.27 -0.55 8.24 8.64 1s1rA1 VAL 8 HA 0.06 0.15 0.81 -0.75 4.13 4.39 1s1rA1 VAL 8 HB 0.01 0.03 -0.04 -0.04 2.12 2.08 1s1rA1 VAL 8 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1s1rA1 VAL 8 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.87 1s1rA1 LYS 9 H -0.02 0.15 0.08 -0.55 8.42 8.08 1s1rA1 LYS 9 HA -0.64 0.13 0.70 -0.75 4.32 3.76 1s1rA1 LYS 9 HB2 -0.24 -0.05 0.04 -0.04 1.87 1.58 1s1rA1 LYS 9 HB3 -0.16 -0.02 0.11 -0.04 1.79 1.68 1s1rA1 LYS 9 HG2 -0.33 0.17 -0.14 -0.04 1.46 1.12 1s1rA1 LYS 9 HG3 -1.03 0.07 -0.11 -0.04 1.46 0.35 1s1rA1 LYS 9 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1s1rA1 LYS 9 HD3 -0.11 -0.04 -0.02 -0.04 1.68 1.47 1s1rA1 LYS 9 HE2 -0.16 0.01 0.00 -0.04 2.99 2.80 1s1rA1 LYS 9 HE3 -0.15 0.08 0.02 -0.04 2.99 2.90 1s1rA1 LEU 10 H -0.24 0.75 0.30 -0.55 8.37 8.63 1s1rA1 LEU 10 HA -0.07 0.17 0.58 -0.75 4.35 4.29 1s1rA1 LEU 10 HB2 -0.01 -0.12 0.05 -0.04 1.64 1.51 1s1rA1 LEU 10 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 1s1rA1 LEU 10 HG -0.04 0.12 -0.08 -0.04 1.64 1.61 1s1rA1 LEU 10 HD13 0.14 -0.03 -0.21 -0.04 0.93 0.78 1s1rA1 LEU 10 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1s1rA1 ASN 11 H -0.02 0.24 0.24 -0.55 8.53 8.44 1s1rA1 ASN 11 HA -0.05 0.12 0.40 -0.75 4.76 4.47 1s1rA1 ASN 11 HB2 -0.01 -0.04 0.20 -0.04 2.88 2.99 1s1rA1 ASN 11 HB3 -0.03 0.26 0.25 -0.04 2.79 3.23 1s1rA1 ASN 11 HD21 0.00 0.23 -0.04 -0.04 7.03 7.18 1s1rA1 ASN 11 HD22 -0.03 0.35 0.04 -0.04 7.74 8.05 1s1rA1 ASP 12 H -0.01 -0.03 -0.38 -0.55 8.40 7.44 1s1rA1 ASP 12 HA 0.00 0.27 0.96 -0.75 4.63 5.11 1s1rA1 ASP 12 HB2 -0.02 0.06 0.21 -0.04 2.71 2.92 1s1rA1 ASP 12 HB3 0.03 0.02 0.07 -0.04 2.70 2.79 1s1rA1 GLY 13 H -0.12 0.50 -0.17 -0.55 8.43 8.09 1s1rA1 GLY 13 HA2 -0.20 0.04 0.29 -0.51 4.01 3.63 1s1rA1 GLY 13 HA3 -0.18 0.11 0.54 -0.51 4.01 3.97 1s1rA1 HIS 14 H -0.08 -0.03 -0.30 -0.55 8.41 7.45 1s1rA1 HIS 14 HA 0.05 0.15 0.59 -0.75 4.63 4.66 1s1rA1 HIS 14 HB2 0.02 -0.09 -0.05 -0.04 3.26 3.10 1s1rA1 HIS 14 HB3 0.12 0.05 -0.00 -0.04 3.20 3.33 1s1rA1 HIS 14 HD2 -0.06 0.01 -0.07 -0.04 6.97 6.81 1s1rA1 HIS 14 HE1 -0.06 -0.03 0.00 -0.04 7.75 7.62 1s1rA1 PHE 15 H 0.41 0.20 0.15 -0.55 8.34 8.55 1s1rA1 PHE 15 HA 0.04 0.26 0.93 -0.75 4.62 5.09 1s1rA1 PHE 15 HB2 0.08 -0.00 0.06 -0.04 3.15 3.24 1s1rA1 PHE 15 HB3 0.02 -0.00 -0.14 -0.04 3.06 2.91 1s1rA1 PHE 15 HD2 0.03 -0.03 -0.18 -0.04 7.28 7.06 1s1rA1 PHE 15 HE2 -0.00 0.00 -0.06 -0.04 7.38 7.28 1s1rA1 PHE 15 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 1s1rA1 MET 16 H 0.01 0.62 0.26 -0.55 8.47 8.81 1s1rA1 MET 16 HA -0.82 0.19 0.84 -0.75 4.52 3.98 1s1rA1 MET 16 HB2 -0.46 -0.05 -0.16 -0.04 2.15 1.44 1s1rA1 MET 16 HB3 -0.19 0.01 0.04 -0.04 2.03 1.84 1s1rA1 MET 16 HG2 -0.28 0.26 -0.42 -0.04 2.63 2.15 1s1rA1 MET 16 HG3 -1.31 -0.05 -0.12 -0.04 2.56 1.03 1s1rA1 MET 16 HE3 -0.03 -0.03 -0.22 -0.04 2.10 1.78 1s1rA1 PRO 17 HA 0.04 0.23 0.70 -0.51 4.44 4.90 1s1rA1 PRO 17 HB2 0.21 0.02 0.10 -0.04 2.28 2.57 1s1rA1 PRO 17 HB3 0.09 0.12 0.14 -0.04 2.02 2.34 1s1rA1 PRO 17 HG2 0.17 -0.02 -0.09 -0.04 2.03 2.05 1s1rA1 PRO 17 HG3 0.08 0.11 -0.02 -0.04 2.03 2.15 1s1rA1 PRO 17 HD2 -0.52 0.01 0.16 -0.04 3.68 3.28 1s1rA1 PRO 17 HD3 -0.15 0.24 0.11 -0.04 3.65 3.80 1s1rA1 VAL 18 H 0.12 0.68 0.35 -0.55 8.24 8.83 1s1rA1 VAL 18 HA 0.08 0.02 0.25 -0.75 4.13 3.73 1s1rA1 VAL 18 HB 0.07 -0.01 0.07 -0.04 2.12 2.20 1s1rA1 VAL 18 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 1s1rA1 VAL 18 HG23 0.25 0.08 -0.08 -0.04 0.95 1.15 1s1rA1 LEU 19 H 0.22 0.16 -0.17 -0.55 8.37 8.03 1s1rA1 LEU 19 HA 0.07 0.24 0.96 -0.75 4.35 4.88 1s1rA1 LEU 19 HB2 0.03 0.02 0.01 -0.04 1.64 1.67 1s1rA1 LEU 19 HB3 0.21 -0.00 0.11 -0.04 1.64 1.91 1s1rA1 LEU 19 HG 0.15 -0.04 -0.32 -0.04 1.64 1.39 1s1rA1 LEU 19 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 1s1rA1 LEU 19 HD23 -0.34 -0.01 -0.13 -0.04 0.89 0.38 1s1rA1 GLY 20 H 0.05 0.66 0.30 -0.55 8.43 8.89 1s1rA1 GLY 20 HA2 0.08 0.23 0.97 -0.51 4.01 4.78 1s1rA1 GLY 20 HA3 -0.57 -0.06 0.12 -0.51 4.01 3.00 1s1rA1 PHE 21 H 0.28 0.76 0.31 -0.55 8.34 9.14 1s1rA1 PHE 21 HA -0.30 0.23 0.89 -0.75 4.62 4.68 1s1rA1 PHE 21 HB2 -0.90 0.04 0.09 -0.04 3.15 2.34 1s1rA1 PHE 21 HB3 -0.12 -0.02 0.20 -0.04 3.06 3.09 1s1rA1 PHE 21 HD2 -0.47 -0.00 -0.00 -0.04 7.28 6.77 1s1rA1 PHE 21 HE2 -0.13 -0.07 -0.02 -0.04 7.38 7.13 1s1rA1 PHE 21 HZ -0.16 0.01 -0.02 -0.04 7.32 7.12 1s1rA1 GLY 22 H -0.48 0.47 -0.06 -0.55 8.43 7.82 1s1rA1 GLY 22 HA2 -0.13 0.12 0.66 -0.51 4.01 4.15 1s1rA1 GLY 22 HA3 -0.21 -0.11 0.17 -0.51 4.01 3.35 1s1rA1 THR 23 H -0.04 0.31 0.24 -0.55 8.28 8.24 1s1rA1 THR 23 HA -0.11 0.24 0.71 -0.75 4.39 4.48 1s1rA1 THR 23 HB 0.17 -0.05 0.07 -0.04 4.32 4.48 1s1rA1 THR 23 HG23 0.19 0.03 -0.16 -0.04 1.22 1.24 1s1rA1 TYR 24 H -0.16 -0.03 -0.06 -0.55 8.29 7.50 1s1rA1 TYR 24 HA -0.39 0.10 0.46 -0.75 4.56 3.97 1s1rA1 TYR 24 HB2 -1.47 -0.04 0.01 -0.04 3.06 1.52 1s1rA1 TYR 24 HB3 -0.43 -0.07 0.01 -0.04 2.98 2.45 1s1rA1 TYR 24 HD2 -0.33 -0.08 -0.16 -0.04 7.15 6.55 1s1rA1 TYR 24 HE2 0.10 0.00 -0.14 -0.04 6.85 6.77 1s1rA1 ALA 25 H -0.67 0.32 0.23 -0.55 8.40 7.74 1s1rA1 ALA 25 HA -0.65 0.08 0.49 -0.75 4.34 3.51 1s1rA1 ALA 25 HB3 -0.74 0.02 0.01 -0.04 1.41 0.66 1s1rA1 PRO 26 HA -0.15 0.12 0.44 -0.51 4.44 4.34 1s1rA1 PRO 26 HB2 -0.07 -0.06 0.02 -0.04 2.28 2.13 1s1rA1 PRO 26 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1s1rA1 PRO 26 HG2 -0.13 0.02 0.05 -0.04 2.03 1.92 1s1rA1 PRO 26 HG3 -0.08 0.05 0.05 -0.04 2.03 2.02 1s1rA1 PRO 26 HD2 -0.32 0.12 0.18 -0.04 3.68 3.62 1s1rA1 PRO 26 HD3 -0.21 0.10 0.08 -0.04 3.65 3.59 1s1rA1 PRO 27 HA -0.04 0.20 0.32 -0.51 4.44 4.40 1s1rA1 PRO 27 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1s1rA1 PRO 27 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1s1rA1 PRO 27 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1s1rA1 PRO 27 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 1s1rA1 PRO 27 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1s1rA1 PRO 27 HD3 0.11 0.16 0.21 -0.04 3.65 4.09 1s1rA1 GLU 28 H -0.06 -0.01 -0.41 -0.55 8.60 7.58 1s1rA1 GLU 28 HA -0.03 0.09 0.42 -0.75 4.29 4.02 1s1rA1 GLU 28 HB2 -0.03 0.02 0.05 -0.04 2.09 2.08 1s1rA1 GLU 28 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.93 1s1rA1 GLU 28 HG2 -0.07 0.03 -0.11 -0.04 2.34 2.15 1s1rA1 GLU 28 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.20 1s1rA1 VAL 29 H -0.08 0.41 -0.27 -0.55 8.24 7.74 1s1rA1 VAL 29 HA -0.02 0.07 0.61 -0.75 4.13 4.04 1s1rA1 VAL 29 HB -0.12 0.13 0.02 -0.04 2.12 2.10 1s1rA1 VAL 29 HG13 0.06 0.02 -0.09 -0.04 0.97 0.92 1s1rA1 VAL 29 HG23 -0.13 -0.04 -0.01 -0.04 0.95 0.72 1s1rA1 PRO 30 HA 0.01 0.10 0.42 -0.51 4.44 4.45 1s1rA1 PRO 30 HB2 0.02 -0.14 0.04 -0.04 2.28 2.16 1s1rA1 PRO 30 HB3 0.01 0.04 0.13 -0.04 2.02 2.17 1s1rA1 PRO 30 HG2 0.02 0.01 0.11 -0.04 2.03 2.12 1s1rA1 PRO 30 HG3 0.01 0.10 0.13 -0.04 2.03 2.22 1s1rA1 PRO 30 HD2 0.03 0.03 0.22 -0.04 3.68 3.91 1s1rA1 PRO 30 HD3 0.00 0.30 0.33 -0.04 3.65 4.24 1s1rA1 ARG 31 H 0.02 0.17 0.22 -0.55 8.46 8.31 1s1rA1 ARG 31 HA 0.04 0.17 0.41 -0.75 4.34 4.21 1s1rA1 ARG 31 HB2 0.02 -0.04 0.16 -0.04 1.90 2.00 1s1rA1 ARG 31 HB3 0.03 -0.03 0.12 -0.04 1.80 1.88 1s1rA1 ARG 31 HG2 0.01 0.00 0.17 -0.04 1.67 1.81 1s1rA1 ARG 31 HG3 0.02 -0.01 0.12 -0.04 1.67 1.76 1s1rA1 ARG 31 HD2 0.02 0.04 0.16 -0.04 3.22 3.40 1s1rA1 ARG 31 HD3 0.03 0.00 0.22 -0.04 3.22 3.43 1s1rA1 SER 32 H 0.02 0.09 -0.20 -0.55 8.46 7.83 1s1rA1 SER 32 HA 0.01 0.07 0.38 -0.75 4.49 4.20 1s1rA1 SER 32 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 1s1rA1 SER 32 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1s1rA1 LYS 33 H 0.04 0.46 -0.41 -0.55 8.42 7.96 1s1rA1 LYS 33 HA -0.02 0.03 0.42 -0.75 4.32 4.00 1s1rA1 LYS 33 HB2 0.14 0.30 0.07 -0.04 1.87 2.34 1s1rA1 LYS 33 HB3 0.15 -0.01 -0.09 -0.04 1.79 1.80 1s1rA1 LYS 33 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 1s1rA1 LYS 33 HG3 0.12 0.01 0.03 -0.04 1.46 1.58 1s1rA1 LYS 33 HD2 -0.02 -0.06 0.10 -0.04 1.69 1.67 1s1rA1 LYS 33 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1s1rA1 LYS 33 HE2 0.07 -0.00 0.03 -0.04 2.99 3.05 1s1rA1 LYS 33 HE3 0.07 0.08 0.06 -0.04 2.99 3.17 1s1rA1 ALA 34 H 0.06 0.34 -0.13 -0.55 8.40 8.13 1s1rA1 ALA 34 HA -0.16 0.06 0.45 -0.75 4.34 3.93 1s1rA1 ALA 34 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 1s1rA1 LEU 35 H -0.01 0.21 -0.29 -0.55 8.37 7.74 1s1rA1 LEU 35 HA -0.02 0.15 0.43 -0.75 4.35 4.16 1s1rA1 LEU 35 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 1s1rA1 LEU 35 HB3 -0.02 0.19 0.17 -0.04 1.64 1.94 1s1rA1 LEU 35 HG -0.02 0.01 -0.23 -0.04 1.64 1.35 1s1rA1 LEU 35 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1s1rA1 LEU 35 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1s1rA1 GLU 36 H -0.05 0.36 -0.06 -0.55 8.60 8.30 1s1rA1 GLU 36 HA -0.05 0.05 0.38 -0.75 4.29 3.92 1s1rA1 GLU 36 HB2 -0.04 0.01 0.12 -0.04 2.09 2.15 1s1rA1 GLU 36 HB3 -0.07 0.08 0.18 -0.04 1.99 2.14 1s1rA1 GLU 36 HG2 -0.06 -0.02 -0.21 -0.04 2.34 2.01 1s1rA1 GLU 36 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 1s1rA1 VAL 37 H -0.18 0.63 -0.08 -0.55 8.24 8.06 1s1rA1 VAL 37 HA -0.15 0.01 0.28 -0.75 4.13 3.52 1s1rA1 VAL 37 HB -0.15 0.01 0.06 -0.04 2.12 2.00 1s1rA1 VAL 37 HG13 -0.25 0.01 0.02 -0.04 0.97 0.71 1s1rA1 VAL 37 HG23 -0.77 0.03 -0.02 -0.04 0.95 0.16 1s1rA1 THR 38 H -0.09 0.47 -0.26 -0.55 8.28 7.85 1s1rA1 THR 38 HA -0.28 0.02 0.45 -0.75 4.39 3.83 1s1rA1 THR 38 HB -0.01 0.09 0.14 -0.04 4.32 4.51 1s1rA1 THR 38 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.16 1s1rA1 LYS 39 H -0.08 0.47 -0.15 -0.55 8.42 8.11 1s1rA1 LYS 39 HA -0.06 0.08 0.49 -0.75 4.32 4.07 1s1rA1 LYS 39 HB2 -0.06 0.13 0.16 -0.04 1.87 2.06 1s1rA1 LYS 39 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.68 1s1rA1 LYS 39 HG2 -0.04 0.07 0.10 -0.04 1.46 1.55 1s1rA1 LYS 39 HG3 -0.04 0.17 0.13 -0.04 1.46 1.68 1s1rA1 LYS 39 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.59 1s1rA1 LYS 39 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1s1rA1 LYS 39 HE2 -0.03 0.01 -0.16 -0.04 2.99 2.76 1s1rA1 LYS 39 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1s1rA1 LEU 40 H -0.12 0.40 -0.19 -0.55 8.37 7.91 1s1rA1 LEU 40 HA -0.06 0.04 0.37 -0.75 4.35 3.95 1s1rA1 LEU 40 HB2 -0.13 0.08 0.10 -0.04 1.64 1.65 1s1rA1 LEU 40 HB3 -0.07 -0.05 -0.05 -0.04 1.64 1.43 1s1rA1 LEU 40 HG -0.06 0.19 0.03 -0.04 1.64 1.75 1s1rA1 LEU 40 HD13 -0.04 -0.05 -0.10 -0.04 0.93 0.70 1s1rA1 LEU 40 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1s1rA1 ALA 41 H -0.36 0.51 -0.23 -0.55 8.40 7.77 1s1rA1 ALA 41 HA -0.16 -0.01 0.41 -0.75 4.34 3.83 1s1rA1 ALA 41 HB3 -1.23 0.02 0.10 -0.04 1.41 0.27 1s1rA1 ILE 42 H -0.12 0.51 -0.11 -0.55 8.25 7.98 1s1rA1 ILE 42 HA 0.08 0.35 0.44 -0.75 4.18 4.29 1s1rA1 ILE 42 HB -0.02 0.04 0.15 -0.04 1.89 2.01 1s1rA1 ILE 42 HG12 0.06 0.06 -0.05 -0.04 1.49 1.52 1s1rA1 ILE 42 HG13 -0.00 -0.06 -0.02 -0.04 1.21 1.08 1s1rA1 ILE 42 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1s1rA1 ILE 42 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.64 1s1rA1 GLU 43 H -0.03 0.53 -0.16 -0.55 8.60 8.40 1s1rA1 GLU 43 HA 0.00 0.04 0.40 -0.75 4.29 3.98 1s1rA1 GLU 43 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 1s1rA1 GLU 43 HB3 -0.00 -0.07 0.00 -0.04 1.99 1.88 1s1rA1 GLU 43 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1s1rA1 GLU 43 HG3 -0.02 0.07 0.05 -0.04 2.34 2.40 1s1rA1 ALA 44 H 0.03 0.39 -0.33 -0.55 8.40 7.95 1s1rA1 ALA 44 HA 0.03 0.01 0.56 -0.75 4.34 4.19 1s1rA1 ALA 44 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 1s1rA1 GLY 45 H 0.07 0.38 -0.30 -0.55 8.43 8.04 1s1rA1 GLY 45 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 1s1rA1 GLY 45 HA3 -0.03 0.11 0.85 -0.51 4.01 4.44 1s1rA1 PHE 46 H 0.26 0.37 0.06 -0.55 8.34 8.48 1s1rA1 PHE 46 HA 0.11 0.03 0.57 -0.75 4.62 4.58 1s1rA1 PHE 46 HB2 -0.04 -0.04 -0.22 -0.04 3.15 2.81 1s1rA1 PHE 46 HB3 0.12 -0.01 -0.08 -0.04 3.06 3.05 1s1rA1 PHE 46 HD2 0.06 0.09 -0.09 -0.04 7.28 7.30 1s1rA1 PHE 46 HE2 0.11 0.12 -0.15 -0.04 7.38 7.42 1s1rA1 PHE 46 HZ 0.16 -0.08 -0.09 -0.04 7.32 7.27 1s1rA1 ARG 47 H 0.25 0.06 0.29 -0.55 8.46 8.51 1s1rA1 ARG 47 HA 0.17 0.17 0.82 -0.75 4.34 4.75 1s1rA1 ARG 47 HB2 0.13 -0.04 0.15 -0.04 1.90 2.10 1s1rA1 ARG 47 HB3 0.14 0.18 0.22 -0.04 1.80 2.30 1s1rA1 ARG 47 HG2 0.06 0.17 -0.24 -0.04 1.67 1.62 1s1rA1 ARG 47 HG3 0.05 -0.04 0.03 -0.04 1.67 1.66 1s1rA1 ARG 47 HD2 0.07 0.05 -0.03 -0.04 3.22 3.27 1s1rA1 ARG 47 HD3 0.09 0.09 0.04 -0.04 3.22 3.39 1s1rA1 HIS 48 H 0.39 0.09 0.28 -0.55 8.41 8.63 1s1rA1 HIS 48 HA 0.35 0.27 0.92 -0.75 4.63 5.42 1s1rA1 HIS 48 HB2 0.11 0.03 0.11 -0.04 3.26 3.46 1s1rA1 HIS 48 HB3 0.21 0.28 0.31 -0.04 3.20 3.95 1s1rA1 HIS 48 HD2 0.29 0.01 -0.34 -0.04 6.97 6.88 1s1rA1 HIS 48 HE1 -0.01 -0.03 -0.25 -0.04 7.75 7.41 1s1rA1 ILE 49 H 0.52 0.77 0.39 -0.55 8.25 9.38 1s1rA1 ILE 49 HA 0.35 0.13 0.96 -0.75 4.18 4.86 1s1rA1 ILE 49 HB 0.39 -0.00 0.05 -0.04 1.89 2.29 1s1rA1 ILE 49 HG12 0.27 -0.00 -0.18 -0.04 1.49 1.54 1s1rA1 ILE 49 HG13 0.29 -0.02 -0.79 -0.04 1.21 0.66 1s1rA1 ILE 49 HG23 0.34 -0.02 -0.20 -0.04 0.93 1.01 1s1rA1 ILE 49 HD13 0.14 0.01 -0.17 -0.04 0.88 0.82 1s1rA1 ASP 50 H 0.20 0.66 0.26 -0.55 8.40 8.97 1s1rA1 ASP 50 HA 0.15 0.13 0.86 -0.75 4.63 5.01 1s1rA1 ASP 50 HB2 0.16 0.03 -0.17 -0.04 2.71 2.70 1s1rA1 ASP 50 HB3 0.09 -0.06 0.09 -0.04 2.70 2.78 1s1rA1 SER 51 H -0.02 0.71 0.28 -0.55 8.46 8.88 1s1rA1 SER 51 HA 0.39 0.06 0.71 -0.75 4.49 4.90 1s1rA1 SER 51 HB2 0.31 0.06 -0.15 -0.04 3.95 4.13 1s1rA1 SER 51 HB3 0.10 0.15 0.05 -0.04 3.93 4.20 1s1rA1 ALA 52 H -0.13 0.24 0.16 -0.55 8.40 8.12 1s1rA1 ALA 52 HA -0.21 -0.12 0.58 -0.75 4.34 3.83 1s1rA1 ALA 52 HB3 -1.02 0.07 -0.06 -0.04 1.41 0.35 1s1rA1 HIS 53 H 0.10 0.41 0.27 -0.55 8.41 8.64 1s1rA1 HIS 53 HA 0.01 0.06 0.59 -0.75 4.63 4.54 1s1rA1 HIS 53 HB2 0.06 0.09 0.22 -0.04 3.26 3.60 1s1rA1 HIS 53 HB3 0.16 -0.04 0.23 -0.04 3.20 3.51 1s1rA1 HIS 53 HD2 0.41 -0.07 -0.04 -0.04 6.97 7.22 1s1rA1 HIS 53 HE1 0.09 0.05 0.01 -0.04 7.75 7.86 1s1rA1 LEU 54 H -0.10 0.10 -0.16 -0.55 8.37 7.66 1s1rA1 LEU 54 HA -0.56 0.09 0.29 -0.75 4.35 3.42 1s1rA1 LEU 54 HB2 -0.93 -0.03 0.05 -0.04 1.64 0.69 1s1rA1 LEU 54 HB3 -0.22 -0.03 -0.05 -0.04 1.64 1.30 1s1rA1 LEU 54 HG -0.24 0.04 -0.19 -0.04 1.64 1.21 1s1rA1 LEU 54 HD13 -1.28 0.01 0.00 -0.04 0.93 -0.38 1s1rA1 LEU 54 HD23 -0.60 0.00 -0.10 -0.04 0.89 0.15 1s1rA1 TYR 55 H -0.09 0.24 -0.55 -0.55 8.29 7.33 1s1rA1 TYR 55 HA 0.23 0.11 0.21 -0.75 4.56 4.35 1s1rA1 TYR 55 HB2 0.09 -0.03 0.03 -0.04 3.06 3.11 1s1rA1 TYR 55 HB3 0.18 0.06 0.01 -0.04 2.98 3.19 1s1rA1 TYR 55 HD2 0.05 0.02 -0.20 -0.04 7.15 6.98 1s1rA1 TYR 55 HE2 -0.06 0.08 -0.23 -0.04 6.85 6.59 1s1rA1 ASN 56 H -0.01 0.40 -0.21 -0.55 8.53 8.16 1s1rA1 ASN 56 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 1s1rA1 ASN 56 HB2 -0.03 0.05 -0.04 -0.04 2.88 2.83 1s1rA1 ASN 56 HB3 0.03 0.17 0.03 -0.04 2.79 2.98 1s1rA1 ASN 56 HD21 0.02 -0.03 0.08 -0.04 7.03 7.06 1s1rA1 ASN 56 HD22 0.02 0.04 0.09 -0.04 7.74 7.85 1s1rA1 ASN 57 H 0.12 -0.01 -0.12 -0.55 8.53 7.97 1s1rA1 ASN 57 HA 0.08 0.20 0.75 -0.75 4.76 5.03 1s1rA1 ASN 57 HB2 0.12 -0.05 0.16 -0.04 2.88 3.06 1s1rA1 ASN 57 HB3 0.11 0.27 -0.17 -0.04 2.79 2.96 1s1rA1 ASN 57 HD21 0.28 -0.12 -0.21 -0.04 7.03 6.94 1s1rA1 ASN 57 HD22 0.16 0.20 -0.03 -0.04 7.74 8.03 1s1rA1 GLU 58 H 0.09 0.13 0.08 -0.55 8.60 8.36 1s1rA1 GLU 58 HA 0.16 0.07 0.27 -0.75 4.29 4.04 1s1rA1 GLU 58 HB2 0.10 0.03 0.06 -0.04 2.09 2.24 1s1rA1 GLU 58 HB3 0.14 0.15 -0.00 -0.04 1.99 2.23 1s1rA1 GLU 58 HG2 0.19 0.04 -0.05 -0.04 2.34 2.48 1s1rA1 GLU 58 HG3 0.11 -0.08 -0.02 -0.04 2.34 2.31 1s1rA1 GLU 59 H 0.05 0.04 -0.30 -0.55 8.60 7.85 1s1rA1 GLU 59 HA 0.01 0.46 0.32 -0.75 4.29 4.33 1s1rA1 GLU 59 HB2 0.03 -0.09 0.01 -0.04 2.09 1.99 1s1rA1 GLU 59 HB3 0.01 0.07 -0.02 -0.04 1.99 2.02 1s1rA1 GLU 59 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1s1rA1 GLU 59 HG3 0.03 0.10 0.05 -0.04 2.34 2.48 1s1rA1 GLN 60 H 0.04 0.08 -0.30 -0.55 8.47 7.74 1s1rA1 GLN 60 HA 0.01 0.11 0.41 -0.75 4.36 4.13 1s1rA1 GLN 60 HB2 0.05 0.09 0.13 -0.04 2.15 2.38 1s1rA1 GLN 60 HB3 0.03 -0.10 -0.08 -0.04 2.02 1.83 1s1rA1 GLN 60 HG2 0.03 0.27 -0.05 -0.04 2.40 2.60 1s1rA1 GLN 60 HG3 0.01 0.00 -0.05 -0.04 2.39 2.32 1s1rA1 GLN 60 HE21 0.02 0.02 -0.05 -0.04 6.97 6.93 1s1rA1 GLN 60 HE22 0.02 0.02 -0.09 -0.04 7.69 7.59 1s1rA1 VAL 61 H 0.07 0.55 -0.03 -0.55 8.24 8.28 1s1rA1 VAL 61 HA 0.05 0.09 0.37 -0.75 4.13 3.89 1s1rA1 VAL 61 HB 0.15 -0.04 0.02 -0.04 2.12 2.20 1s1rA1 VAL 61 HG13 0.20 0.01 -0.19 -0.04 0.97 0.95 1s1rA1 VAL 61 HG23 0.17 0.03 -0.06 -0.04 0.95 1.05 1s1rA1 GLY 62 H -0.03 0.51 -0.20 -0.55 8.43 8.17 1s1rA1 GLY 62 HA2 -0.29 -0.00 0.45 -0.51 4.01 3.66 1s1rA1 GLY 62 HA3 -0.14 0.19 0.38 -0.51 4.01 3.93 1s1rA1 LEU 63 H -0.04 0.38 -0.26 -0.55 8.37 7.90 1s1rA1 LEU 63 HA -0.05 0.06 0.42 -0.75 4.35 4.03 1s1rA1 LEU 63 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 1s1rA1 LEU 63 HB3 -0.02 0.03 0.15 -0.04 1.64 1.76 1s1rA1 LEU 63 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 1s1rA1 LEU 63 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1s1rA1 LEU 63 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1s1rA1 ALA 64 H -0.03 0.44 -0.26 -0.55 8.40 8.00 1s1rA1 ALA 64 HA -0.03 0.01 0.42 -0.75 4.34 3.98 1s1rA1 ALA 64 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1s1rA1 ILE 65 H -0.07 0.50 -0.17 -0.55 8.25 7.95 1s1rA1 ILE 65 HA -0.04 0.04 0.38 -0.75 4.18 3.80 1s1rA1 ILE 65 HB -0.18 0.16 0.19 -0.04 1.89 2.02 1s1rA1 ILE 65 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.39 1s1rA1 ILE 65 HG13 -0.06 0.04 0.01 -0.04 1.21 1.17 1s1rA1 ILE 65 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1s1rA1 ILE 65 HD13 -0.28 -0.03 -0.10 -0.04 0.88 0.43 1s1rA1 ARG 66 H -0.08 0.66 -0.05 -0.55 8.46 8.43 1s1rA1 ARG 66 HA -0.06 -0.01 0.34 -0.75 4.34 3.86 1s1rA1 ARG 66 HB2 -0.06 0.05 0.11 -0.04 1.90 1.97 1s1rA1 ARG 66 HB3 -0.05 -0.07 0.08 -0.04 1.80 1.72 1s1rA1 ARG 66 HG2 -0.09 -0.11 0.04 -0.04 1.67 1.47 1s1rA1 ARG 66 HG3 -0.11 0.18 0.10 -0.04 1.67 1.79 1s1rA1 ARG 66 HD2 -0.06 -0.12 0.06 -0.04 3.22 3.06 1s1rA1 ARG 66 HD3 -0.10 0.20 0.01 -0.04 3.22 3.30 1s1rA1 SER 67 H -0.04 0.62 -0.27 -0.55 8.46 8.22 1s1rA1 SER 67 HA -0.03 0.00 0.58 -0.75 4.49 4.30 1s1rA1 SER 67 HB2 -0.03 0.12 0.13 -0.04 3.95 4.13 1s1rA1 SER 67 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.79 1s1rA1 LYS 68 H -0.03 0.55 -0.14 -0.55 8.42 8.24 1s1rA1 LYS 68 HA -0.02 0.03 0.59 -0.75 4.32 4.17 1s1rA1 LYS 68 HB2 -0.02 0.16 0.10 -0.04 1.87 2.07 1s1rA1 LYS 68 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.72 1s1rA1 LYS 68 HG2 -0.03 0.24 0.09 -0.04 1.46 1.72 1s1rA1 LYS 68 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.41 1s1rA1 LYS 68 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.47 1s1rA1 LYS 68 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.58 1s1rA1 LYS 68 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1s1rA1 LYS 68 HE3 -0.01 -0.07 0.05 -0.04 2.99 2.91 1s1rA1 ILE 69 H -0.03 0.31 -0.31 -0.55 8.25 7.67 1s1rA1 ILE 69 HA -0.01 0.38 0.73 -0.75 4.18 4.52 1s1rA1 ILE 69 HB -0.03 0.10 0.18 -0.04 1.89 2.10 1s1rA1 ILE 69 HG12 -0.02 -0.07 -0.38 -0.04 1.49 0.98 1s1rA1 ILE 69 HG13 -0.03 0.18 -0.17 -0.04 1.21 1.15 1s1rA1 ILE 69 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.82 1s1rA1 ILE 69 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.62 1s1rA1 ALA 70 H -0.02 0.61 0.04 -0.55 8.40 8.48 1s1rA1 ALA 70 HA -0.02 0.01 0.37 -0.75 4.34 3.96 1s1rA1 ALA 70 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.50 1s1rA1 ASP 71 H -0.02 0.38 -0.32 -0.55 8.40 7.89 1s1rA1 ASP 71 HA -0.01 0.11 0.71 -0.75 4.63 4.69 1s1rA1 ASP 71 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.74 1s1rA1 ASP 71 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 1s1rA1 GLY 72 H -0.01 0.36 -0.51 -0.55 8.43 7.72 1s1rA1 GLY 72 HA2 -0.01 0.06 0.24 -0.51 4.01 3.79 1s1rA1 GLY 72 HA3 -0.01 0.05 0.40 -0.51 4.01 3.94 1s1rA1 SER 73 H -0.01 0.20 -0.10 -0.55 8.46 8.01 1s1rA1 SER 73 HA -0.00 0.05 0.37 -0.75 4.49 4.15 1s1rA1 SER 73 HB2 -0.00 0.07 0.11 -0.04 3.95 4.09 1s1rA1 SER 73 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 1s1rA1 VAL 74 H -0.00 0.43 0.12 -0.55 8.24 8.24 1s1rA1 VAL 74 HA 0.01 0.16 0.74 -0.75 4.13 4.28 1s1rA1 VAL 74 HB 0.02 -0.00 0.04 -0.04 2.12 2.14 1s1rA1 VAL 74 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 1s1rA1 VAL 74 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.57 1s1rA1 LYS 75 H 0.01 0.15 0.14 -0.55 8.42 8.17 1s1rA1 LYS 75 HA 0.00 0.22 0.83 -0.75 4.32 4.62 1s1rA1 LYS 75 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 1s1rA1 LYS 75 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 1s1rA1 LYS 75 HG2 0.00 0.10 -0.04 -0.04 1.46 1.48 1s1rA1 LYS 75 HG3 0.00 0.03 -0.16 -0.04 1.46 1.30 1s1rA1 LYS 75 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1s1rA1 LYS 75 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 1s1rA1 LYS 75 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1s1rA1 LYS 75 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1s1rA1 ARG 76 H 0.00 0.18 0.14 -0.55 8.46 8.23 1s1rA1 ARG 76 HA -0.02 0.11 0.40 -0.75 4.34 4.07 1s1rA1 ARG 76 HB2 -0.04 0.03 0.14 -0.04 1.90 1.98 1s1rA1 ARG 76 HB3 0.02 -0.03 0.13 -0.04 1.80 1.87 1s1rA1 ARG 76 HG2 -0.16 -0.02 0.00 -0.04 1.67 1.46 1s1rA1 ARG 76 HG3 -0.03 0.06 -0.16 -0.04 1.67 1.49 1s1rA1 ARG 76 HD2 -0.12 0.00 0.08 -0.04 3.22 3.14 1s1rA1 ARG 76 HD3 -0.19 0.00 0.04 -0.04 3.22 3.03 1s1rA1 GLU 77 H 0.05 0.02 -0.16 -0.55 8.60 7.96 1s1rA1 GLU 77 HA 0.11 0.14 0.37 -0.75 4.29 4.16 1s1rA1 GLU 77 HB2 0.07 0.06 0.08 -0.04 2.09 2.25 1s1rA1 GLU 77 HB3 0.07 -0.03 0.08 -0.04 1.99 2.06 1s1rA1 GLU 77 HG2 0.03 -0.15 -0.04 -0.04 2.34 2.14 1s1rA1 GLU 77 HG3 0.03 0.08 -0.23 -0.04 2.34 2.19 1s1rA1 ASP 78 H 0.04 0.23 -0.50 -0.55 8.40 7.63 1s1rA1 ASP 78 HA 0.06 0.10 0.61 -0.75 4.63 4.64 1s1rA1 ASP 78 HB2 0.04 0.11 0.05 -0.04 2.71 2.86 1s1rA1 ASP 78 HB3 0.04 0.04 0.07 -0.04 2.70 2.82 1s1rA1 ILE 79 H 0.07 0.31 -0.12 -0.55 8.25 7.96 1s1rA1 ILE 79 HA 0.15 0.28 0.92 -0.75 4.18 4.77 1s1rA1 ILE 79 HB 0.04 0.02 0.12 -0.04 1.89 2.02 1s1rA1 ILE 79 HG12 0.04 0.00 -0.11 -0.04 1.49 1.39 1s1rA1 ILE 79 HG13 0.02 -0.08 -0.07 -0.04 1.21 1.04 1s1rA1 ILE 79 HG23 0.12 -0.04 -0.20 -0.04 0.93 0.77 1s1rA1 ILE 79 HD13 0.09 0.02 -0.06 -0.04 0.88 0.88 1s1rA1 PHE 80 H 0.30 0.80 0.33 -0.55 8.34 9.21 1s1rA1 PHE 80 HA 0.07 0.11 0.85 -0.75 4.62 4.90 1s1rA1 PHE 80 HB2 0.03 0.12 0.04 -0.04 3.15 3.30 1s1rA1 PHE 80 HB3 -0.01 -0.11 0.23 -0.04 3.06 3.14 1s1rA1 PHE 80 HD2 -0.21 0.03 -0.09 -0.04 7.28 6.96 1s1rA1 PHE 80 HE2 -0.12 -0.03 -0.23 -0.04 7.38 6.96 1s1rA1 PHE 80 HZ -0.07 -0.03 -0.27 -0.04 7.32 6.91 1s1rA1 TYR 81 H -0.13 0.16 0.13 -0.55 8.29 7.89 1s1rA1 TYR 81 HA 0.09 0.25 0.95 -0.75 4.56 5.10 1s1rA1 TYR 81 HB2 -0.02 0.07 -0.06 -0.04 3.06 3.01 1s1rA1 TYR 81 HB3 -0.11 -0.05 0.16 -0.04 2.98 2.93 1s1rA1 TYR 81 HD2 -0.00 0.05 -0.03 -0.04 7.15 7.12 1s1rA1 TYR 81 HE2 0.02 -0.05 -0.17 -0.04 6.85 6.61 1s1rA1 THR 82 H -0.12 0.74 0.42 -0.55 8.28 8.78 1s1rA1 THR 82 HA -0.22 0.27 1.06 -0.75 4.39 4.74 1s1rA1 THR 82 HB 0.08 -0.08 0.17 -0.04 4.32 4.44 1s1rA1 THR 82 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 1s1rA1 SER 83 H -0.14 0.60 0.35 -0.55 8.46 8.73 1s1rA1 SER 83 HA -0.18 0.24 0.17 -0.75 4.49 3.96 1s1rA1 SER 83 HB2 -0.23 0.08 -0.11 -0.04 3.95 3.64 1s1rA1 SER 83 HB3 0.08 0.07 -0.01 -0.04 3.93 4.04 1s1rA1 LYS 84 H -0.04 -0.01 0.23 -0.55 8.42 8.04 1s1rA1 LYS 84 HA -0.36 0.19 1.10 -0.75 4.32 4.49 1s1rA1 LYS 84 HB2 -0.28 -0.20 0.01 -0.04 1.87 1.36 1s1rA1 LYS 84 HB3 -0.20 0.11 -0.08 -0.04 1.79 1.58 1s1rA1 LYS 84 HG2 -0.22 0.12 -0.40 -0.04 1.46 0.91 1s1rA1 LYS 84 HG3 -0.32 0.15 -0.23 -0.04 1.46 1.01 1s1rA1 LYS 84 HD2 -1.34 -0.11 -0.13 -0.04 1.69 0.08 1s1rA1 LYS 84 HD3 -0.49 0.05 -0.18 -0.04 1.68 1.03 1s1rA1 LYS 84 HE2 -0.17 -0.01 -0.17 -0.04 2.99 2.61 1s1rA1 LYS 84 HE3 -0.13 0.04 -0.21 -0.04 2.99 2.65 1s1rA1 LEU 85 H -0.55 0.73 0.32 -0.55 8.37 8.32 1s1rA1 LEU 85 HA 0.09 0.02 0.63 -0.75 4.35 4.34 1s1rA1 LEU 85 HB2 -0.39 0.04 0.07 -0.04 1.64 1.32 1s1rA1 LEU 85 HB3 -0.13 -0.04 0.24 -0.04 1.64 1.66 1s1rA1 LEU 85 HG 0.25 0.11 -0.30 -0.04 1.64 1.65 1s1rA1 LEU 85 HD13 0.18 0.04 0.01 -0.04 0.93 1.12 1s1rA1 LEU 85 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 1s1rA1 TRP 86 H 0.46 0.14 0.22 -0.55 7.97 8.24 1s1rA1 TRP 86 HA 0.16 0.11 0.62 -0.75 4.62 4.76 1s1rA1 TRP 86 HB2 0.37 -0.08 0.12 -0.04 3.23 3.60 1s1rA1 TRP 86 HB3 0.58 0.07 0.08 -0.04 3.23 3.93 1s1rA1 TRP 86 HD1 0.17 0.09 0.02 -0.04 7.22 7.47 1s1rA1 TRP 86 HE1 0.02 0.80 0.21 -0.04 10.20 11.18 1s1rA1 TRP 86 HE3 -0.05 -0.00 0.02 -0.04 7.59 7.51 1s1rA1 TRP 86 HZ2 -0.05 0.10 -0.04 -0.04 7.44 7.41 1s1rA1 TRP 86 HZ3 -0.87 0.03 -0.08 -0.04 7.13 6.17 1s1rA1 TRP 86 HH2 -0.28 0.02 -0.06 -0.04 7.19 6.84 1s1rA1 SER 87 H -2.66 0.19 0.15 -0.55 8.46 5.60 1s1rA1 SER 87 HA -1.10 0.10 0.11 -0.75 4.49 2.85 1s1rA1 SER 87 HB2 -1.40 0.08 0.04 -0.04 3.95 2.62 1s1rA1 SER 87 HB3 -0.92 0.14 0.02 -0.04 3.93 3.12 1s1rA1 THR 88 H -0.73 0.05 -0.21 -0.55 8.28 6.85 1s1rA1 THR 88 HA -0.34 0.37 0.58 -0.75 4.39 4.25 1s1rA1 THR 88 HB -0.44 -0.06 0.11 -0.04 4.32 3.89 1s1rA1 THR 88 HG23 -0.04 0.12 -0.05 -0.04 1.22 1.20 1s1rA1 PHE 89 H -0.06 0.40 -0.31 -0.55 8.34 7.82 1s1rA1 PHE 89 HA 0.03 0.18 0.82 -0.75 4.62 4.90 1s1rA1 PHE 89 HB2 0.09 0.05 0.03 -0.04 3.15 3.28 1s1rA1 PHE 89 HB3 0.06 0.06 0.05 -0.04 3.06 3.19 1s1rA1 PHE 89 HD2 0.11 -0.03 -0.02 -0.04 7.28 7.30 1s1rA1 PHE 89 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.40 1s1rA1 PHE 89 HZ 0.05 0.05 -0.03 -0.04 7.32 7.35 1s1rA1 HIS 90 H 0.05 0.24 -0.25 -0.55 8.41 7.89 1s1rA1 HIS 90 HA 0.06 0.09 0.31 -0.75 4.63 4.33 1s1rA1 HIS 90 HB2 -0.03 0.06 0.03 -0.04 3.26 3.29 1s1rA1 HIS 90 HB3 0.02 -0.06 -0.10 -0.04 3.20 3.02 1s1rA1 HIS 90 HD2 -0.01 0.03 -0.28 -0.04 6.97 6.67 1s1rA1 HIS 90 HE1 -0.12 0.03 -0.22 -0.04 7.75 7.40 1s1rA1 ARG 91 H 0.10 0.09 -0.23 -0.55 8.46 7.87 1s1rA1 ARG 91 HA 0.07 0.07 0.40 -0.75 4.34 4.14 1s1rA1 ARG 91 HB2 0.06 -0.00 0.02 -0.04 1.90 1.94 1s1rA1 ARG 91 HB3 0.05 -0.02 0.01 -0.04 1.80 1.80 1s1rA1 ARG 91 HG2 0.05 0.01 0.00 -0.04 1.67 1.69 1s1rA1 ARG 91 HG3 0.04 0.01 0.00 -0.04 1.67 1.68 1s1rA1 ARG 91 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1s1rA1 ARG 91 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1s1rA1 PRO 92 HA 0.05 0.13 0.28 -0.51 4.44 4.39 1s1rA1 PRO 92 HB2 0.03 0.05 -0.02 -0.04 2.28 2.29 1s1rA1 PRO 92 HB3 0.04 0.22 -0.00 -0.04 2.02 2.23 1s1rA1 PRO 92 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1s1rA1 PRO 92 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1s1rA1 PRO 92 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 1s1rA1 PRO 92 HD3 0.06 0.15 0.15 -0.04 3.65 3.96 1s1rA1 GLU 93 H 0.05 0.09 -0.29 -0.55 8.60 7.89 1s1rA1 GLU 93 HA 0.03 0.11 0.45 -0.75 4.29 4.13 1s1rA1 GLU 93 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1s1rA1 GLU 93 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 1s1rA1 GLU 93 HG2 0.05 0.04 -0.20 -0.04 2.34 2.20 1s1rA1 GLU 93 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 1s1rA1 LEU 94 H 0.09 0.58 -0.31 -0.55 8.37 8.17 1s1rA1 LEU 94 HA 0.09 0.14 0.80 -0.75 4.35 4.63 1s1rA1 LEU 94 HB2 0.20 0.18 -0.02 -0.04 1.64 1.95 1s1rA1 LEU 94 HB3 0.34 -0.06 0.12 -0.04 1.64 2.01 1s1rA1 LEU 94 HG 0.09 -0.10 -0.13 -0.04 1.64 1.46 1s1rA1 LEU 94 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1s1rA1 LEU 94 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 1s1rA1 VAL 95 H 0.07 0.35 -0.21 -0.55 8.24 7.90 1s1rA1 VAL 95 HA 0.12 0.08 0.27 -0.75 4.13 3.84 1s1rA1 VAL 95 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1s1rA1 VAL 95 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.75 1s1rA1 VAL 95 HG23 0.08 0.03 -0.04 -0.04 0.95 0.99 1s1rA1 ARG 96 H 0.01 0.20 -0.06 -0.55 8.46 8.05 1s1rA1 ARG 96 HA -0.05 0.05 0.39 -0.75 4.34 3.98 1s1rA1 ARG 96 HB2 -0.03 0.04 0.05 -0.04 1.90 1.93 1s1rA1 ARG 96 HB3 -0.01 0.06 0.05 -0.04 1.80 1.85 1s1rA1 ARG 96 HG2 -0.04 0.00 -0.26 -0.04 1.67 1.33 1s1rA1 ARG 96 HG3 -0.06 -0.04 -0.01 -0.04 1.67 1.52 1s1rA1 ARG 96 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.11 1s1rA1 ARG 96 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1s1rA1 PRO 97 HA -0.05 0.05 0.51 -0.51 4.44 4.45 1s1rA1 PRO 97 HB2 -0.00 0.08 0.01 -0.04 2.28 2.32 1s1rA1 PRO 97 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1s1rA1 PRO 97 HG2 0.03 0.16 0.13 -0.04 2.03 2.31 1s1rA1 PRO 97 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1s1rA1 PRO 97 HD2 0.02 -0.05 -0.48 -0.04 3.68 3.13 1s1rA1 PRO 97 HD3 -0.00 0.11 0.01 -0.04 3.65 3.72 1s1rA1 ALA 98 H -0.09 0.60 -0.26 -0.55 8.40 8.11 1s1rA1 ALA 98 HA -0.44 -0.02 0.43 -0.75 4.34 3.55 1s1rA1 ALA 98 HB3 -0.41 0.02 0.15 -0.04 1.41 1.14 1s1rA1 LEU 99 H -0.09 0.60 -0.07 -0.55 8.37 8.26 1s1rA1 LEU 99 HA -0.32 -0.08 0.40 -0.75 4.35 3.59 1s1rA1 LEU 99 HB2 -0.56 -0.02 0.06 -0.04 1.64 1.08 1s1rA1 LEU 99 HB3 -0.23 0.16 0.14 -0.04 1.64 1.67 1s1rA1 LEU 99 HG -0.30 0.05 -0.27 -0.04 1.64 1.08 1s1rA1 LEU 99 HD13 -0.98 -0.03 -0.05 -0.04 0.93 -0.17 1s1rA1 LEU 99 HD23 -0.35 0.01 -0.18 -0.04 0.89 0.33 1s1rA1 GLU 100 H -0.12 0.59 -0.17 -0.55 8.60 8.35 1s1rA1 GLU 100 HA -0.09 0.06 0.43 -0.75 4.29 3.93 1s1rA1 GLU 100 HB2 -0.06 0.07 0.17 -0.04 2.09 2.23 1s1rA1 GLU 100 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 1s1rA1 GLU 100 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 1s1rA1 GLU 100 HG3 -0.08 0.08 0.01 -0.04 2.34 2.31 1s1rA1 ASN 101 H -0.11 0.54 -0.17 -0.55 8.53 8.24 1s1rA1 ASN 101 HA -0.03 0.03 0.49 -0.75 4.76 4.49 1s1rA1 ASN 101 HB2 -0.11 0.08 0.14 -0.04 2.88 2.95 1s1rA1 ASN 101 HB3 -0.15 0.07 0.13 -0.04 2.79 2.80 1s1rA1 ASN 101 HD21 0.08 -0.02 0.00 -0.04 7.03 7.04 1s1rA1 ASN 101 HD22 -0.11 0.01 0.01 -0.04 7.74 7.62 1s1rA1 SER 102 H -0.08 0.48 -0.15 -0.55 8.46 8.17 1s1rA1 SER 102 HA 0.06 -0.09 0.41 -0.75 4.49 4.10 1s1rA1 SER 102 HB2 -0.07 0.24 0.18 -0.04 3.95 4.25 1s1rA1 SER 102 HB3 0.04 -0.05 -0.03 -0.04 3.93 3.85 1s1rA1 LEU 103 H -0.07 0.56 -0.15 -0.55 8.37 8.17 1s1rA1 LEU 103 HA -0.01 -0.03 0.36 -0.75 4.35 3.91 1s1rA1 LEU 103 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1s1rA1 LEU 103 HB3 -0.05 0.24 -0.00 -0.04 1.64 1.79 1s1rA1 LEU 103 HG -0.12 0.06 -0.04 -0.04 1.64 1.51 1s1rA1 LEU 103 HD13 -0.08 0.03 -0.09 -0.04 0.93 0.76 1s1rA1 LEU 103 HD23 -0.04 -0.02 -0.35 -0.04 0.89 0.43 1s1rA1 LYS 104 H -0.03 0.57 -0.15 -0.55 8.42 8.27 1s1rA1 LYS 104 HA -0.02 0.05 0.45 -0.75 4.32 4.04 1s1rA1 LYS 104 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 1s1rA1 LYS 104 HB3 -0.01 0.06 0.18 -0.04 1.79 1.98 1s1rA1 LYS 104 HG2 -0.00 -0.01 -0.24 -0.04 1.46 1.16 1s1rA1 LYS 104 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.41 1s1rA1 LYS 104 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1s1rA1 LYS 104 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 1s1rA1 LYS 104 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1s1rA1 LYS 104 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1s1rA1 LYS 105 H 0.01 0.58 -0.14 -0.55 8.42 8.31 1s1rA1 LYS 105 HA 0.02 0.03 0.41 -0.75 4.32 4.02 1s1rA1 LYS 105 HB2 0.05 0.13 0.12 -0.04 1.87 2.13 1s1rA1 LYS 105 HB3 0.05 -0.24 -0.16 -0.04 1.79 1.40 1s1rA1 LYS 105 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 1s1rA1 LYS 105 HG3 0.04 0.21 0.06 -0.04 1.46 1.73 1s1rA1 LYS 105 HD2 0.12 0.01 -0.06 -0.04 1.69 1.72 1s1rA1 LYS 105 HD3 0.08 -0.22 -0.00 -0.04 1.68 1.50 1s1rA1 LYS 105 HE2 0.07 -0.06 0.00 -0.04 2.99 2.97 1s1rA1 LYS 105 HE3 0.08 0.06 -0.01 -0.04 2.99 3.09 1s1rA1 ALA 106 H 0.01 0.50 -0.18 -0.55 8.40 8.19 1s1rA1 ALA 106 HA -0.05 0.09 0.41 -0.75 4.34 4.03 1s1rA1 ALA 106 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.31 1s1rA1 GLN 107 H -0.03 0.19 -0.70 -0.55 8.47 7.38 1s1rA1 GLN 107 HA -0.04 0.05 0.28 -0.75 4.36 3.89 1s1rA1 GLN 107 HB2 -0.05 0.09 0.00 -0.04 2.15 2.15 1s1rA1 GLN 107 HB3 -0.04 -0.09 0.19 -0.04 2.02 2.04 1s1rA1 GLN 107 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.38 1s1rA1 GLN 107 HG3 -0.02 0.15 -0.15 -0.04 2.39 2.32 1s1rA1 GLN 107 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.83 1s1rA1 GLN 107 HE22 -0.01 0.06 0.00 -0.04 7.69 7.69 1s1rA1 LEU 108 H -0.07 0.35 -0.06 -0.55 8.37 8.03 1s1rA1 LEU 108 HA -0.13 0.15 0.86 -0.75 4.35 4.47 1s1rA1 LEU 108 HB2 -0.12 -0.05 -0.08 -0.04 1.64 1.35 1s1rA1 LEU 108 HB3 -0.26 0.00 0.04 -0.04 1.64 1.38 1s1rA1 LEU 108 HG -0.20 0.14 -0.37 -0.04 1.64 1.18 1s1rA1 LEU 108 HD13 -0.38 -0.02 -0.04 -0.04 0.93 0.45 1s1rA1 LEU 108 HD23 -0.20 0.03 -0.00 -0.04 0.89 0.68 1s1rA1 ASP 109 H -0.17 0.13 0.12 -0.55 8.40 7.93 1s1rA1 ASP 109 HA -0.03 0.08 0.41 -0.75 4.63 4.34 1s1rA1 ASP 109 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1s1rA1 ASP 109 HB3 0.09 0.06 0.01 -0.04 2.70 2.82 1s1rA1 TYR 110 H -0.34 0.13 -0.10 -0.55 8.29 7.43 1s1rA1 TYR 110 HA -0.08 0.24 0.62 -0.75 4.56 4.58 1s1rA1 TYR 110 HB2 -0.10 0.07 -0.15 -0.04 3.06 2.84 1s1rA1 TYR 110 HB3 -0.07 0.21 -0.15 -0.04 2.98 2.93 1s1rA1 TYR 110 HD2 -0.08 0.02 -0.47 -0.04 7.15 6.58 1s1rA1 TYR 110 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 1s1rA1 VAL 111 H 0.01 0.57 0.24 -0.55 8.24 8.51 1s1rA1 VAL 111 HA 0.07 0.14 0.80 -0.75 4.13 4.39 1s1rA1 VAL 111 HB -0.13 0.09 0.11 -0.04 2.12 2.15 1s1rA1 VAL 111 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1s1rA1 VAL 111 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 1s1rA1 ASP 112 H -0.14 0.29 0.26 -0.55 8.40 8.27 1s1rA1 ASP 112 HA -0.22 0.08 0.72 -0.75 4.63 4.45 1s1rA1 ASP 112 HB2 -1.16 -0.03 0.10 -0.04 2.71 1.58 1s1rA1 ASP 112 HB3 -1.22 0.06 0.07 -0.04 2.70 1.57 1s1rA1 LEU 113 H -0.26 0.40 0.11 -0.55 8.37 8.07 1s1rA1 LEU 113 HA -0.05 0.36 0.70 -0.75 4.35 4.60 1s1rA1 LEU 113 HB2 0.06 0.08 -0.35 -0.04 1.64 1.39 1s1rA1 LEU 113 HB3 0.00 -0.09 -0.08 -0.04 1.64 1.43 1s1rA1 LEU 113 HG 0.06 -0.05 -0.43 -0.04 1.64 1.17 1s1rA1 LEU 113 HD13 0.09 0.03 -0.37 -0.04 0.93 0.64 1s1rA1 LEU 113 HD23 0.21 -0.01 -0.26 -0.04 0.89 0.79 1s1rA1 TYR 114 H 0.07 0.59 0.26 -0.55 8.29 8.66 1s1rA1 TYR 114 HA -0.09 0.27 0.90 -0.75 4.56 4.89 1s1rA1 TYR 114 HB2 -0.09 0.03 -0.07 -0.04 3.06 2.88 1s1rA1 TYR 114 HB3 -0.09 0.01 0.08 -0.04 2.98 2.94 1s1rA1 TYR 114 HD2 -0.09 0.05 -0.13 -0.04 7.15 6.94 1s1rA1 TYR 114 HE2 -0.05 -0.02 -0.20 -0.04 6.85 6.54 1s1rA1 LEU 115 H -0.26 0.43 0.33 -0.55 8.37 8.32 1s1rA1 LEU 115 HA -0.05 0.36 0.81 -0.75 4.35 4.71 1s1rA1 LEU 115 HB2 -0.14 -0.10 -0.18 -0.04 1.64 1.18 1s1rA1 LEU 115 HB3 -0.06 0.09 -0.44 -0.04 1.64 1.19 1s1rA1 LEU 115 HG -0.03 0.02 -0.33 -0.04 1.64 1.27 1s1rA1 LEU 115 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 1s1rA1 LEU 115 HD23 0.03 0.03 -0.41 -0.04 0.89 0.50 1s1rA1 ILE 116 H -0.02 0.49 0.31 -0.55 8.25 8.48 1s1rA1 ILE 116 HA -0.03 0.07 0.78 -0.75 4.18 4.26 1s1rA1 ILE 116 HB -0.06 -0.07 0.20 -0.04 1.89 1.93 1s1rA1 ILE 116 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 1s1rA1 ILE 116 HG13 0.12 0.08 0.10 -0.04 1.21 1.47 1s1rA1 ILE 116 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 1s1rA1 ILE 116 HD13 0.18 -0.00 -0.04 -0.04 0.88 0.98 1s1rA1 HIS 117 H 0.19 0.52 0.15 -0.55 8.41 8.72 1s1rA1 HIS 117 HA 0.03 0.01 0.15 -0.75 4.63 4.06 1s1rA1 HIS 117 HB2 0.18 0.06 -0.09 -0.04 3.26 3.37 1s1rA1 HIS 117 HB3 0.25 -0.02 0.03 -0.04 3.20 3.41 1s1rA1 HIS 117 HD2 0.01 0.06 -0.00 -0.04 6.97 6.99 1s1rA1 HIS 117 HE1 -0.24 -0.08 -0.11 -0.04 7.75 7.27 1s1rA1 SER 118 H 0.20 0.18 -0.22 -0.55 8.46 8.07 1s1rA1 SER 118 HA 0.09 0.34 0.67 -0.75 4.49 4.82 1s1rA1 SER 118 HB2 -0.11 0.10 -0.24 -0.04 3.95 3.66 1s1rA1 SER 118 HB3 -0.25 -0.09 -0.15 -0.04 3.93 3.40 1s1rA1 PRO 119 HA -0.07 0.08 0.63 -0.51 4.44 4.57 1s1rA1 PRO 119 HB2 -0.42 0.02 0.13 -0.04 2.28 1.97 1s1rA1 PRO 119 HB3 -1.20 -0.04 0.11 -0.04 2.02 0.86 1s1rA1 PRO 119 HG2 -0.31 0.18 0.08 -0.04 2.03 1.93 1s1rA1 PRO 119 HG3 -0.48 0.04 0.15 -0.04 2.03 1.70 1s1rA1 PRO 119 HD2 -0.16 0.04 0.24 -0.04 3.68 3.76 1s1rA1 PRO 119 HD3 0.03 0.25 0.04 -0.04 3.65 3.94 1s1rA1 MET 120 H -0.24 0.05 -0.47 -0.55 8.47 7.27 1s1rA1 MET 120 HA -0.63 0.07 0.50 -0.75 4.52 3.70 1s1rA1 MET 120 HB2 -0.46 -0.05 0.09 -0.04 2.15 1.69 1s1rA1 MET 120 HB3 -1.28 0.05 0.02 -0.04 2.03 0.77 1s1rA1 MET 120 HG2 -0.45 -0.09 -0.39 -0.04 2.63 1.66 1s1rA1 MET 120 HG3 -0.32 0.03 -0.16 -0.04 2.56 2.07 1s1rA1 MET 120 HE3 -0.33 -0.01 0.02 -0.04 2.10 1.75 1s1rA1 SER 121 H 0.03 0.27 0.20 -0.55 8.46 8.42 1s1rA1 SER 121 HA -0.59 0.05 0.35 -0.75 4.49 3.54 1s1rA1 SER 121 HB2 0.12 0.19 0.08 -0.04 3.95 4.29 1s1rA1 SER 121 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 1s1rA1 LEU 122 H -0.37 0.59 0.15 -0.55 8.37 8.20 1s1rA1 LEU 122 HA 0.01 0.17 0.90 -0.75 4.35 4.67 1s1rA1 LEU 122 HB2 -0.23 -0.08 -0.21 -0.04 1.64 1.08 1s1rA1 LEU 122 HB3 -0.05 0.11 0.02 -0.04 1.64 1.68 1s1rA1 LEU 122 HG -0.41 -0.02 -0.19 -0.04 1.64 0.99 1s1rA1 LEU 122 HD13 -0.08 -0.04 -0.02 -0.04 0.93 0.76 1s1rA1 LEU 122 HD23 0.07 0.03 -0.29 -0.04 0.89 0.66 1s1rA1 LYS 123 H -0.05 0.55 0.05 -0.55 8.42 8.41 1s1rA1 LYS 123 HA -0.07 -0.01 0.40 -0.75 4.32 3.90 1s1rA1 LYS 123 HB2 -0.08 0.06 0.03 -0.04 1.87 1.84 1s1rA1 LYS 123 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 1s1rA1 LYS 123 HG2 -0.05 0.32 -0.15 -0.04 1.46 1.55 1s1rA1 LYS 123 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1s1rA1 LYS 123 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1s1rA1 LYS 123 HD3 -0.03 -0.08 -0.05 -0.04 1.68 1.48 1s1rA1 LYS 123 HE2 -0.03 0.09 0.02 -0.04 2.99 3.03 1s1rA1 LYS 123 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.89 1s1rA1 PRO 124 HA -0.19 0.15 0.68 -0.51 4.44 4.57 1s1rA1 PRO 124 HB2 -0.05 -0.04 0.02 -0.04 2.28 2.17 1s1rA1 PRO 124 HB3 -0.09 0.07 0.18 -0.04 2.02 2.13 1s1rA1 PRO 124 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.02 1s1rA1 PRO 124 HG3 -0.06 0.02 0.12 -0.04 2.03 2.07 1s1rA1 PRO 124 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1s1rA1 PRO 124 HD3 -0.06 0.12 0.23 -0.04 3.65 3.90 1s1rA1 GLY 125 H -0.13 0.29 0.19 -0.55 8.43 8.23 1s1rA1 GLY 125 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 1s1rA1 GLY 125 HA3 -0.01 0.05 0.55 -0.51 4.01 4.09 1s1rA1 GLU 126 H 0.02 0.10 0.13 -0.55 8.60 8.30 1s1rA1 GLU 126 HA 0.07 0.12 0.48 -0.75 4.29 4.20 1s1rA1 GLU 126 HB2 0.04 -0.02 0.16 -0.04 2.09 2.22 1s1rA1 GLU 126 HB3 0.05 0.00 0.00 -0.04 1.99 2.00 1s1rA1 GLU 126 HG2 0.05 -0.00 0.01 -0.04 2.34 2.36 1s1rA1 GLU 126 HG3 0.06 0.03 0.05 -0.04 2.34 2.45 1s1rA1 GLU 127 H 0.05 0.02 -0.05 -0.55 8.60 8.07 1s1rA1 GLU 127 HA 0.08 0.05 0.28 -0.75 4.29 3.95 1s1rA1 GLU 127 HB2 0.06 0.06 -0.08 -0.04 2.09 2.09 1s1rA1 GLU 127 HB3 0.09 -0.13 -0.21 -0.04 1.99 1.70 1s1rA1 GLU 127 HG2 0.05 0.03 -0.03 -0.04 2.34 2.35 1s1rA1 GLU 127 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 1s1rA1 LEU 128 H 0.11 0.12 0.13 -0.55 8.37 8.19 1s1rA1 LEU 128 HA 0.36 0.08 0.62 -0.75 4.35 4.67 1s1rA1 LEU 128 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 1s1rA1 LEU 128 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1s1rA1 LEU 128 HG 0.05 0.05 0.06 -0.04 1.64 1.76 1s1rA1 LEU 128 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 1s1rA1 LEU 128 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.55 1s1rA1 SER 129 H 0.15 0.02 -0.22 -0.55 8.46 7.87 1s1rA1 SER 129 HA 0.25 0.26 0.75 -0.75 4.49 5.00 1s1rA1 SER 129 HB2 0.24 -0.06 -0.22 -0.04 3.95 3.87 1s1rA1 SER 129 HB3 0.17 -0.02 0.10 -0.04 3.93 4.14 1s1rA1 PRO 130 HA 0.05 0.03 0.59 -0.51 4.44 4.60 1s1rA1 PRO 130 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1s1rA1 PRO 130 HB3 0.02 -0.03 0.04 -0.04 2.02 2.02 1s1rA1 PRO 130 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1s1rA1 PRO 130 HG3 0.00 0.27 -0.03 -0.04 2.03 2.23 1s1rA1 PRO 130 HD2 0.11 0.15 -0.03 -0.04 3.68 3.87 1s1rA1 PRO 130 HD3 0.10 0.18 -0.49 -0.04 3.65 3.40 1s1rA1 THR 131 H 0.05 0.19 0.22 -0.55 8.28 8.19 1s1rA1 THR 131 HA 0.05 0.05 0.86 -0.75 4.39 4.60 1s1rA1 THR 131 HB 0.05 -0.05 -0.41 -0.04 4.32 3.87 1s1rA1 THR 131 HG23 0.10 0.04 -0.31 -0.04 1.22 1.02 1s1rA1 ASP 132 H 0.02 0.65 0.15 -0.55 8.40 8.68 1s1rA1 ASP 132 HA -0.00 0.19 0.70 -0.75 4.63 4.76 1s1rA1 ASP 132 HB2 -0.01 -0.12 0.22 -0.04 2.71 2.76 1s1rA1 ASP 132 HB3 -0.01 0.09 0.09 -0.04 2.70 2.82 1s1rA1 GLU 133 H 0.00 0.16 0.16 -0.55 8.60 8.37 1s1rA1 GLU 133 HA 0.01 0.18 0.49 -0.75 4.29 4.21 1s1rA1 GLU 133 HB2 0.00 -0.00 0.06 -0.04 2.09 2.10 1s1rA1 GLU 133 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 1s1rA1 GLU 133 HG2 -0.00 -0.04 0.10 -0.04 2.34 2.36 1s1rA1 GLU 133 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1s1rA1 ASN 134 H 0.01 0.01 -0.11 -0.55 8.53 7.89 1s1rA1 ASN 134 HA 0.00 0.23 0.73 -0.75 4.76 4.97 1s1rA1 ASN 134 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 1s1rA1 ASN 134 HB3 0.01 0.05 0.11 -0.04 2.79 2.91 1s1rA1 ASN 134 HD21 0.00 0.03 0.00 -0.04 7.03 7.03 1s1rA1 ASN 134 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1s1rA1 GLY 135 H 0.02 0.28 -0.55 -0.55 8.43 7.64 1s1rA1 GLY 135 HA2 0.03 0.09 0.20 -0.51 4.01 3.81 1s1rA1 GLY 135 HA3 0.02 0.13 0.48 -0.51 4.01 4.13 1s1rA1 LYS 136 H 0.03 -0.06 -0.41 -0.55 8.42 7.42 1s1rA1 LYS 136 HA 0.05 0.16 0.56 -0.75 4.32 4.34 1s1rA1 LYS 136 HB2 0.04 -0.12 -0.05 -0.04 1.87 1.71 1s1rA1 LYS 136 HB3 0.06 0.11 -0.04 -0.04 1.79 1.88 1s1rA1 LYS 136 HG2 0.01 0.07 -0.18 -0.04 1.46 1.32 1s1rA1 LYS 136 HG3 0.02 -0.08 -0.14 -0.04 1.46 1.21 1s1rA1 LYS 136 HD2 0.02 0.02 -0.05 -0.04 1.69 1.65 1s1rA1 LYS 136 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1s1rA1 LYS 136 HE2 0.03 -0.09 -0.04 -0.04 2.99 2.85 1s1rA1 LYS 136 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 1s1rA1 VAL 137 H 0.12 0.47 0.27 -0.55 8.24 8.56 1s1rA1 VAL 137 HA 0.10 0.08 0.41 -0.75 4.13 3.96 1s1rA1 VAL 137 HB 0.21 -0.03 0.10 -0.04 2.12 2.35 1s1rA1 VAL 137 HG13 0.14 0.02 -0.14 -0.04 0.97 0.94 1s1rA1 VAL 137 HG23 0.20 0.05 -0.00 -0.04 0.95 1.15 1s1rA1 ILE 138 H 0.04 0.57 0.29 -0.55 8.25 8.60 1s1rA1 ILE 138 HA -0.08 -0.03 0.50 -0.75 4.18 3.81 1s1rA1 ILE 138 HB -0.03 0.02 0.09 -0.04 1.89 1.92 1s1rA1 ILE 138 HG12 -0.05 -0.04 -0.12 -0.04 1.49 1.23 1s1rA1 ILE 138 HG13 -0.00 -0.08 -0.39 -0.04 1.21 0.70 1s1rA1 ILE 138 HG23 -0.16 0.01 -0.09 -0.04 0.93 0.65 1s1rA1 ILE 138 HD13 -0.03 0.00 -0.18 -0.04 0.88 0.63 1s1rA1 PHE 139 H -0.17 0.08 0.24 -0.55 8.34 7.93 1s1rA1 PHE 139 HA 0.02 0.23 0.50 -0.75 4.62 4.62 1s1rA1 PHE 139 HB2 -0.37 0.09 0.16 -0.04 3.15 2.98 1s1rA1 PHE 139 HB3 -0.53 0.01 0.13 -0.04 3.06 2.63 1s1rA1 PHE 139 HD2 -0.15 0.05 -0.17 -0.04 7.28 6.98 1s1rA1 PHE 139 HE2 -0.08 -0.02 -0.04 -0.04 7.38 7.20 1s1rA1 PHE 139 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.19 1s1rA1 ASP 140 H 0.19 0.59 -0.03 -0.55 8.40 8.60 1s1rA1 ASP 140 HA 0.01 0.12 0.53 -0.75 4.63 4.54 1s1rA1 ASP 140 HB2 -0.03 0.03 -0.71 -0.04 2.71 1.96 1s1rA1 ASP 140 HB3 0.02 -0.07 -0.35 -0.04 2.70 2.26 1s1rA1 ILE 141 H 0.08 0.20 0.03 -0.55 8.25 8.01 1s1rA1 ILE 141 HA 0.11 0.17 0.93 -0.75 4.18 4.63 1s1rA1 ILE 141 HB 0.08 -0.01 0.14 -0.04 1.89 2.07 1s1rA1 ILE 141 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 1s1rA1 ILE 141 HG13 0.33 -0.04 -0.32 -0.04 1.21 1.14 1s1rA1 ILE 141 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.80 1s1rA1 ILE 141 HD13 0.17 0.01 -0.03 -0.04 0.88 0.99 1s1rA1 VAL 142 H 0.08 0.31 0.08 -0.55 8.24 8.16 1s1rA1 VAL 142 HA 0.05 0.15 0.86 -0.75 4.13 4.44 1s1rA1 VAL 142 HB 0.13 0.02 -0.06 -0.04 2.12 2.16 1s1rA1 VAL 142 HG13 0.08 -0.01 -0.38 -0.04 0.97 0.62 1s1rA1 VAL 142 HG23 0.08 -0.01 -0.37 -0.04 0.95 0.61 1s1rA1 ASP 143 H 0.04 0.20 0.10 -0.55 8.40 8.19 1s1rA1 ASP 143 HA 0.02 0.11 0.71 -0.75 4.63 4.72 1s1rA1 ASP 143 HB2 0.03 0.10 0.16 -0.04 2.71 2.95 1s1rA1 ASP 143 HB3 0.04 -0.01 0.24 -0.04 2.70 2.93 1s1rA1 LEU 144 H 0.02 0.30 0.25 -0.55 8.37 8.39 1s1rA1 LEU 144 HA 0.03 0.05 0.36 -0.75 4.35 4.04 1s1rA1 LEU 144 HB2 0.00 0.02 0.20 -0.04 1.64 1.82 1s1rA1 LEU 144 HB3 0.11 0.04 0.01 -0.04 1.64 1.76 1s1rA1 LEU 144 HG 0.01 -0.01 0.07 -0.04 1.64 1.66 1s1rA1 LEU 144 HD13 -0.02 0.06 0.01 -0.04 0.93 0.93 1s1rA1 LEU 144 HD23 -0.19 0.02 0.14 -0.04 0.89 0.83 1s1rA1 CYS 145 H 0.06 0.09 -0.18 -0.55 8.50 7.92 1s1rA1 CYS 145 HA 0.17 0.14 0.63 -0.75 4.58 4.77 1s1rA1 CYS 145 HB2 0.06 -0.07 0.05 -0.04 2.97 2.96 1s1rA1 CYS 145 HB3 0.08 0.10 0.00 -0.04 2.97 3.11 1s1rA1 THR 146 H 0.07 0.25 -0.21 -0.55 8.28 7.85 1s1rA1 THR 146 HA 0.07 0.11 0.60 -0.75 4.39 4.42 1s1rA1 THR 146 HB 0.04 -0.02 0.10 -0.04 4.32 4.41 1s1rA1 THR 146 HG23 0.04 -0.01 0.06 -0.04 1.22 1.28 1s1rA1 THR 147 H 0.08 0.26 -0.05 -0.55 8.28 8.02 1s1rA1 THR 147 HA 0.05 0.07 0.52 -0.75 4.39 4.28 1s1rA1 THR 147 HB 0.07 0.15 0.17 -0.04 4.32 4.67 1s1rA1 THR 147 HG23 -0.06 0.01 0.00 -0.04 1.22 1.13 1s1rA1 TRP 148 H 0.27 0.54 -0.20 -0.55 7.97 8.04 1s1rA1 TRP 148 HA -0.00 -0.01 0.37 -0.75 4.62 4.22 1s1rA1 TRP 148 HB2 0.01 0.00 0.14 -0.04 3.23 3.34 1s1rA1 TRP 148 HB3 0.02 0.12 0.18 -0.04 3.23 3.51 1s1rA1 TRP 148 HD1 0.02 0.02 -0.08 -0.04 7.22 7.13 1s1rA1 TRP 148 HE1 0.05 0.31 0.07 -0.04 10.20 10.59 1s1rA1 TRP 148 HE3 -0.07 -0.05 -0.01 -0.04 7.59 7.41 1s1rA1 TRP 148 HZ2 0.04 0.22 -0.51 -0.04 7.44 7.16 1s1rA1 TRP 148 HZ3 -0.12 0.11 -0.10 -0.04 7.13 6.97 1s1rA1 TRP 148 HH2 -0.04 -0.02 -0.43 -0.04 7.19 6.65 1s1rA1 GLU 149 H 0.13 0.46 -0.15 -0.55 8.60 8.49 1s1rA1 GLU 149 HA -0.06 0.03 0.46 -0.75 4.29 3.97 1s1rA1 GLU 149 HB2 0.04 0.08 0.19 -0.04 2.09 2.35 1s1rA1 GLU 149 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1s1rA1 GLU 149 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 1s1rA1 GLU 149 HG3 0.13 0.15 0.11 -0.04 2.34 2.69 1s1rA1 ALA 150 H -0.02 0.44 -0.22 -0.55 8.40 8.06 1s1rA1 ALA 150 HA -0.04 0.02 0.55 -0.75 4.34 4.12 1s1rA1 ALA 150 HB3 0.00 0.01 0.20 -0.04 1.41 1.58 1s1rA1 MET 151 H -0.19 0.48 -0.12 -0.55 8.47 8.09 1s1rA1 MET 151 HA -0.13 -0.03 0.47 -0.75 4.52 4.08 1s1rA1 MET 151 HB2 -0.98 0.25 0.19 -0.04 2.15 1.57 1s1rA1 MET 151 HB3 -0.59 -0.05 0.01 -0.04 2.03 1.36 1s1rA1 MET 151 HG2 -0.09 0.19 0.03 -0.04 2.63 2.71 1s1rA1 MET 151 HG3 -0.09 -0.05 -0.03 -0.04 2.56 2.35 1s1rA1 MET 151 HE3 -0.13 -0.03 -0.22 -0.04 2.10 1.67 1s1rA1 GLU 152 H -0.42 0.47 -0.18 -0.55 8.60 7.92 1s1rA1 GLU 152 HA -0.12 0.04 0.43 -0.75 4.29 3.88 1s1rA1 GLU 152 HB2 -0.12 0.18 0.20 -0.04 2.09 2.31 1s1rA1 GLU 152 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 1s1rA1 GLU 152 HG2 -0.06 0.00 0.07 -0.04 2.34 2.31 1s1rA1 GLU 152 HG3 -0.81 0.24 0.08 -0.04 2.34 1.80 1s1rA1 LYS 153 H -0.09 0.41 -0.16 -0.55 8.42 8.03 1s1rA1 LYS 153 HA -0.01 0.04 0.54 -0.75 4.32 4.14 1s1rA1 LYS 153 HB2 -0.04 0.14 0.15 -0.04 1.87 2.07 1s1rA1 LYS 153 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1s1rA1 LYS 153 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.43 1s1rA1 LYS 153 HG3 -0.03 0.17 0.11 -0.04 1.46 1.67 1s1rA1 LYS 153 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1s1rA1 LYS 153 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1s1rA1 LYS 153 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.92 1s1rA1 LYS 153 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1s1rA1 CYS 154 H -0.09 0.37 -0.34 -0.55 8.50 7.89 1s1rA1 CYS 154 HA -0.07 0.02 0.52 -0.75 4.58 4.30 1s1rA1 CYS 154 HB2 -0.09 0.22 0.12 -0.04 2.97 3.19 1s1rA1 CYS 154 HB3 -0.12 -0.07 -0.07 -0.04 2.97 2.66 1s1rA1 LYS 155 H -0.12 0.40 -0.15 -0.55 8.42 8.00 1s1rA1 LYS 155 HA -0.14 0.29 0.57 -0.75 4.32 4.28 1s1rA1 LYS 155 HB2 -0.26 -0.08 0.01 -0.04 1.87 1.50 1s1rA1 LYS 155 HB3 -0.24 0.11 0.15 -0.04 1.79 1.77 1s1rA1 LYS 155 HG2 -0.41 -0.03 -0.16 -0.04 1.46 0.82 1s1rA1 LYS 155 HG3 -0.26 0.22 -0.00 -0.04 1.46 1.38 1s1rA1 LYS 155 HD2 -0.40 -0.14 -0.02 -0.04 1.69 1.08 1s1rA1 LYS 155 HD3 -1.37 -0.06 -0.01 -0.04 1.68 0.21 1s1rA1 LYS 155 HE2 -0.57 -0.07 0.07 -0.04 2.99 2.38 1s1rA1 LYS 155 HE3 -0.85 -0.02 0.02 -0.04 2.99 2.09 1s1rA1 ASP 156 H -0.00 0.44 -0.09 -0.55 8.40 8.20 1s1rA1 ASP 156 HA 0.02 0.07 0.43 -0.75 4.63 4.41 1s1rA1 ASP 156 HB2 0.03 0.01 0.18 -0.04 2.71 2.88 1s1rA1 ASP 156 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 1s1rA1 ALA 157 H -0.04 0.37 -0.32 -0.55 8.40 7.86 1s1rA1 ALA 157 HA -0.02 0.06 0.53 -0.75 4.34 4.15 1s1rA1 ALA 157 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.44 1s1rA1 GLY 158 H -0.06 0.37 -0.61 -0.55 8.43 7.58 1s1rA1 GLY 158 HA2 -0.09 0.11 0.23 -0.51 4.01 3.75 1s1rA1 GLY 158 HA3 -0.06 0.05 0.44 -0.51 4.01 3.93 1s1rA1 LEU 159 H -0.07 0.27 -0.19 -0.55 8.37 7.84 1s1rA1 LEU 159 HA -0.01 0.23 0.56 -0.75 4.35 4.36 1s1rA1 LEU 159 HB2 -0.11 -0.02 0.01 -0.04 1.64 1.48 1s1rA1 LEU 159 HB3 -0.11 -0.09 0.01 -0.04 1.64 1.41 1s1rA1 LEU 159 HG -0.06 0.04 -0.12 -0.04 1.64 1.47 1s1rA1 LEU 159 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 1s1rA1 LEU 159 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 1s1rA1 ALA 160 H -0.10 0.34 -0.20 -0.55 8.40 7.89 1s1rA1 ALA 160 HA -0.07 0.23 0.68 -0.75 4.34 4.42 1s1rA1 ALA 160 HB3 -0.10 -0.01 -0.21 -0.04 1.41 1.05 1s1rA1 LYS 161 H -0.15 0.53 0.16 -0.55 8.42 8.40 1s1rA1 LYS 161 HA -0.26 0.08 0.44 -0.75 4.32 3.82 1s1rA1 LYS 161 HB2 -0.41 0.10 0.28 -0.04 1.87 1.80 1s1rA1 LYS 161 HB3 -0.99 -0.05 0.08 -0.04 1.79 0.79 1s1rA1 LYS 161 HG2 -0.34 0.08 -0.03 -0.04 1.46 1.13 1s1rA1 LYS 161 HG3 -0.42 -0.04 0.02 -0.04 1.46 0.98 1s1rA1 LYS 161 HD2 -0.37 -0.01 0.02 -0.04 1.69 1.29 1s1rA1 LYS 161 HD3 -0.41 0.05 -0.10 -0.04 1.68 1.19 1s1rA1 LYS 161 HE2 -1.87 -0.00 -0.09 -0.04 2.99 0.99 1s1rA1 LYS 161 HE3 -0.61 -0.03 -0.03 -0.04 2.99 2.28 1s1rA1 SER 162 H -0.15 0.24 -0.08 -0.55 8.46 7.93 1s1rA1 SER 162 HA -0.06 0.17 0.79 -0.75 4.49 4.63 1s1rA1 SER 162 HB2 0.02 0.11 0.07 -0.04 3.95 4.12 1s1rA1 SER 162 HB3 0.06 -0.07 0.01 -0.04 3.93 3.90 1s1rA1 ILE 163 H 0.01 0.28 0.20 -0.55 8.25 8.19 1s1rA1 ILE 163 HA 0.04 0.20 0.99 -0.75 4.18 4.65 1s1rA1 ILE 163 HB -0.25 0.00 0.07 -0.04 1.89 1.66 1s1rA1 ILE 163 HG12 -0.15 -0.01 0.00 -0.04 1.49 1.29 1s1rA1 ILE 163 HG13 0.10 0.02 -0.07 -0.04 1.21 1.23 1s1rA1 ILE 163 HG23 -0.13 0.03 -0.20 -0.04 0.93 0.59 1s1rA1 ILE 163 HD13 -0.67 0.02 -0.22 -0.04 0.88 -0.03 1s1rA1 GLY 164 H 0.13 0.57 0.34 -0.55 8.43 8.93 1s1rA1 GLY 164 HA2 0.28 0.05 0.62 -0.51 4.01 4.45 1s1rA1 GLY 164 HA3 0.09 0.01 0.47 -0.51 4.01 4.07 1s1rA1 VAL 165 H -0.11 0.65 0.34 -0.55 8.24 8.56 1s1rA1 VAL 165 HA -0.19 0.08 1.03 -0.75 4.13 4.30 1s1rA1 VAL 165 HB -1.44 -0.02 0.11 -0.04 2.12 0.73 1s1rA1 VAL 165 HG13 -0.68 -0.01 -0.12 -0.04 0.97 0.12 1s1rA1 VAL 165 HG23 -0.54 0.01 -0.02 -0.04 0.95 0.37 1s1rA1 SER 166 H -0.14 0.40 0.16 -0.55 8.46 8.34 1s1rA1 SER 166 HA 0.04 0.01 0.75 -0.75 4.49 4.54 1s1rA1 SER 166 HB2 0.02 -0.08 -0.14 -0.04 3.95 3.71 1s1rA1 SER 166 HB3 0.09 0.09 0.04 -0.04 3.93 4.11 1s1rA1 ASN 167 H 0.13 0.49 0.20 -0.55 8.53 8.80 1s1rA1 ASN 167 HA 0.05 -0.04 0.35 -0.75 4.76 4.37 1s1rA1 ASN 167 HB2 0.06 0.23 0.04 -0.04 2.88 3.16 1s1rA1 ASN 167 HB3 -0.11 -0.07 0.28 -0.04 2.79 2.85 1s1rA1 ASN 167 HD21 0.00 -0.14 -0.03 -0.04 7.03 6.83 1s1rA1 ASN 167 HD22 0.09 0.50 0.07 -0.04 7.74 8.37 1s1rA1 PHE 168 H 0.26 0.04 -0.37 -0.55 8.34 7.72 1s1rA1 PHE 168 HA -0.11 0.12 0.78 -0.75 4.62 4.66 1s1rA1 PHE 168 HB2 -0.07 -0.04 -0.06 -0.04 3.15 2.95 1s1rA1 PHE 168 HB3 -0.09 0.07 -0.11 -0.04 3.06 2.88 1s1rA1 PHE 168 HD2 -0.09 0.08 -0.44 -0.04 7.28 6.78 1s1rA1 PHE 168 HE2 -0.09 0.02 -0.19 -0.04 7.38 7.07 1s1rA1 PHE 168 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.13 1s1rA1 ASN 169 H -0.13 0.12 0.15 -0.55 8.53 8.12 1s1rA1 ASN 169 HA -0.03 0.21 0.74 -0.75 4.76 4.93 1s1rA1 ASN 169 HB2 -0.07 -0.12 0.22 -0.04 2.88 2.87 1s1rA1 ASN 169 HB3 -0.09 0.20 0.15 -0.04 2.79 3.02 1s1rA1 ASN 169 HD21 -0.13 0.02 0.05 -0.04 7.03 6.93 1s1rA1 ASN 169 HD22 -0.13 0.61 0.23 -0.04 7.74 8.41 1s1rA1 ARG 170 H -0.11 0.17 0.13 -0.55 8.46 8.10 1s1rA1 ARG 170 HA -0.25 0.16 0.30 -0.75 4.34 3.79 1s1rA1 ARG 170 HB2 -0.28 0.01 0.10 -0.04 1.90 1.70 1s1rA1 ARG 170 HB3 -0.25 -0.03 0.11 -0.04 1.80 1.58 1s1rA1 ARG 170 HG2 -0.78 -0.01 -0.26 -0.04 1.67 0.58 1s1rA1 ARG 170 HG3 -1.68 0.06 -0.01 -0.04 1.67 0.01 1s1rA1 ARG 170 HD2 -0.35 0.01 -0.04 -0.04 3.22 2.80 1s1rA1 ARG 170 HD3 -0.29 -0.03 -0.06 -0.04 3.22 2.81 1s1rA1 ARG 171 H -0.15 0.10 -0.09 -0.55 8.46 7.78 1s1rA1 ARG 171 HA -0.15 0.13 0.40 -0.75 4.34 3.97 1s1rA1 ARG 171 HB2 -0.10 0.07 0.06 -0.04 1.90 1.89 1s1rA1 ARG 171 HB3 -0.11 -0.02 0.11 -0.04 1.80 1.73 1s1rA1 ARG 171 HG2 -0.09 0.04 -0.05 -0.04 1.67 1.53 1s1rA1 ARG 171 HG3 -0.09 0.02 -0.48 -0.04 1.67 1.08 1s1rA1 ARG 171 HD2 -0.06 0.03 -0.06 -0.04 3.22 3.08 1s1rA1 ARG 171 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.07 1s1rA1 GLN 172 H -0.12 0.06 -0.23 -0.55 8.47 7.63 1s1rA1 GLN 172 HA -0.11 0.07 0.44 -0.75 4.36 3.99 1s1rA1 GLN 172 HB2 -0.20 -0.03 0.13 -0.04 2.15 2.01 1s1rA1 GLN 172 HB3 -0.58 0.03 0.05 -0.04 2.02 1.48 1s1rA1 GLN 172 HG2 -0.29 0.04 0.07 -0.04 2.40 2.18 1s1rA1 GLN 172 HG3 -0.19 -0.07 0.04 -0.04 2.39 2.13 1s1rA1 GLN 172 HE21 -0.27 0.50 0.01 -0.04 6.97 7.17 1s1rA1 GLN 172 HE22 -0.23 -0.06 0.03 -0.04 7.69 7.39 1s1rA1 LEU 173 H 0.03 0.43 -0.32 -0.55 8.37 7.96 1s1rA1 LEU 173 HA 0.09 0.02 0.44 -0.75 4.35 4.14 1s1rA1 LEU 173 HB2 0.10 0.04 -0.03 -0.04 1.64 1.71 1s1rA1 LEU 173 HB3 0.08 0.13 0.07 -0.04 1.64 1.88 1s1rA1 LEU 173 HG 0.15 0.04 -0.13 -0.04 1.64 1.66 1s1rA1 LEU 173 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 1s1rA1 LEU 173 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.84 1s1rA1 GLU 174 H -0.05 0.47 -0.12 -0.55 8.60 8.35 1s1rA1 GLU 174 HA 0.09 0.05 0.32 -0.75 4.29 3.99 1s1rA1 GLU 174 HB2 -0.08 0.03 0.15 -0.04 2.09 2.14 1s1rA1 GLU 174 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1s1rA1 GLU 174 HG2 0.28 0.02 -0.01 -0.04 2.34 2.59 1s1rA1 GLU 174 HG3 -0.34 0.08 -0.01 -0.04 2.34 2.02 1s1rA1 MET 175 H -0.03 0.42 -0.29 -0.55 8.47 8.02 1s1rA1 MET 175 HA -0.02 0.04 0.44 -0.75 4.52 4.22 1s1rA1 MET 175 HB2 -0.03 0.17 0.16 -0.04 2.15 2.41 1s1rA1 MET 175 HB3 -0.02 -0.10 -0.01 -0.04 2.03 1.86 1s1rA1 MET 175 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.56 1s1rA1 MET 175 HG3 -0.04 0.05 0.02 -0.04 2.56 2.55 1s1rA1 MET 175 HE3 -0.04 -0.01 0.04 -0.04 2.10 2.04 1s1rA1 ILE 176 H -0.05 0.34 -0.19 -0.55 8.25 7.80 1s1rA1 ILE 176 HA -0.13 -0.02 0.50 -0.75 4.18 3.77 1s1rA1 ILE 176 HB -0.32 0.17 0.17 -0.04 1.89 1.87 1s1rA1 ILE 176 HG12 -0.00 0.17 0.11 -0.04 1.49 1.72 1s1rA1 ILE 176 HG13 -0.42 -0.04 0.02 -0.04 1.21 0.73 1s1rA1 ILE 176 HG23 -1.08 -0.01 -0.06 -0.04 0.93 -0.26 1s1rA1 ILE 176 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 1s1rA1 LEU 177 H -0.07 0.44 -0.05 -0.55 8.37 8.14 1s1rA1 LEU 177 HA -0.08 0.05 0.30 -0.75 4.35 3.87 1s1rA1 LEU 177 HB2 0.03 -0.00 0.07 -0.04 1.64 1.69 1s1rA1 LEU 177 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 1s1rA1 LEU 177 HG -0.05 0.11 0.02 -0.04 1.64 1.68 1s1rA1 LEU 177 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1s1rA1 LEU 177 HD23 -0.10 0.01 0.00 -0.04 0.89 0.76 1s1rA1 ASN 178 H -0.02 0.36 -0.43 -0.55 8.53 7.89 1s1rA1 ASN 178 HA -0.00 0.11 0.60 -0.75 4.76 4.71 1s1rA1 ASN 178 HB2 -0.00 0.06 0.06 -0.04 2.88 2.96 1s1rA1 ASN 178 HB3 0.00 -0.10 0.09 -0.04 2.79 2.73 1s1rA1 ASN 178 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1s1rA1 ASN 178 HD22 -0.00 -0.06 -0.10 -0.04 7.74 7.54 1s1rA1 LYS 179 H -0.01 0.34 -0.37 -0.55 8.42 7.82 1s1rA1 LYS 179 HA 0.02 -0.03 0.43 -0.75 4.32 3.98 1s1rA1 LYS 179 HB2 0.02 0.04 0.22 -0.04 1.87 2.11 1s1rA1 LYS 179 HB3 0.05 -0.02 0.07 -0.04 1.79 1.84 1s1rA1 LYS 179 HG2 0.06 0.26 -0.14 -0.04 1.46 1.59 1s1rA1 LYS 179 HG3 0.05 -0.13 0.06 -0.04 1.46 1.40 1s1rA1 LYS 179 HD2 0.13 -0.11 0.00 -0.04 1.69 1.67 1s1rA1 LYS 179 HD3 0.17 -0.02 0.06 -0.04 1.68 1.85 1s1rA1 LYS 179 HE2 0.25 -0.08 -0.04 -0.04 2.99 3.08 1s1rA1 LYS 179 HE3 0.17 -0.03 -0.17 -0.04 2.99 2.91 1s1rA1 PRO 180 HA 0.01 0.06 0.62 -0.51 4.44 4.61 1s1rA1 PRO 180 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1s1rA1 PRO 180 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1s1rA1 PRO 180 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 1s1rA1 PRO 180 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1s1rA1 PRO 180 HD2 0.02 -0.00 0.23 -0.04 3.68 3.89 1s1rA1 PRO 180 HD3 0.01 0.21 0.25 -0.04 3.65 4.09 1s1rA1 GLY 181 H 0.01 0.14 0.16 -0.55 8.43 8.19 1s1rA1 GLY 181 HA2 -0.00 0.02 0.28 -0.51 4.01 3.79 1s1rA1 GLY 181 HA3 0.01 0.02 0.37 -0.51 4.01 3.91 1s1rA1 LEU 182 H 0.03 0.31 -0.35 -0.55 8.37 7.81 1s1rA1 LEU 182 HA 0.11 -0.07 0.37 -0.75 4.35 4.01 1s1rA1 LEU 182 HB2 0.05 0.18 0.01 -0.04 1.64 1.84 1s1rA1 LEU 182 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 1s1rA1 LEU 182 HG 0.12 -0.10 -0.51 -0.04 1.64 1.11 1s1rA1 LEU 182 HD13 0.20 0.04 -0.06 -0.04 0.93 1.07 1s1rA1 LEU 182 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1s1rA1 LYS 183 H 0.04 0.02 0.19 -0.55 8.42 8.11 1s1rA1 LYS 183 HA -0.18 0.18 0.81 -0.75 4.32 4.38 1s1rA1 LYS 183 HB2 -0.19 0.04 0.10 -0.04 1.87 1.78 1s1rA1 LYS 183 HB3 -0.47 -0.05 0.10 -0.04 1.79 1.33 1s1rA1 LYS 183 HG2 -1.06 0.02 -0.05 -0.04 1.46 0.32 1s1rA1 LYS 183 HG3 -0.31 0.01 0.06 -0.04 1.46 1.18 1s1rA1 LYS 183 HD2 -0.17 -0.01 0.00 -0.04 1.69 1.47 1s1rA1 LYS 183 HD3 -0.28 -0.02 -0.02 -0.04 1.68 1.32 1s1rA1 LYS 183 HE2 -0.19 0.03 -0.01 -0.04 2.99 2.77 1s1rA1 LYS 183 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.81 1s1rA1 TYR 184 H 0.18 0.07 0.08 -0.55 8.29 8.07 1s1rA1 TYR 184 HA 0.11 0.21 0.91 -0.75 4.56 5.04 1s1rA1 TYR 184 HB2 0.12 -0.10 0.07 -0.04 3.06 3.10 1s1rA1 TYR 184 HB3 0.14 0.12 -0.00 -0.04 2.98 3.19 1s1rA1 TYR 184 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.11 1s1rA1 TYR 184 HE2 -0.02 0.04 0.01 -0.04 6.85 6.83 1s1rA1 LYS 185 H 0.20 0.17 0.04 -0.55 8.42 8.27 1s1rA1 LYS 185 HA 0.06 0.06 0.51 -0.75 4.32 4.20 1s1rA1 LYS 185 HB2 0.06 0.00 -0.03 -0.04 1.87 1.86 1s1rA1 LYS 185 HB3 -0.02 0.08 0.04 -0.04 1.79 1.85 1s1rA1 LYS 185 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1s1rA1 LYS 185 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 1s1rA1 LYS 185 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 1s1rA1 LYS 185 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1s1rA1 LYS 185 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 1s1rA1 LYS 185 HE3 -0.05 0.10 0.02 -0.04 2.99 3.01 1s1rA1 PRO 186 HA 0.31 0.13 0.63 -0.51 4.44 5.00 1s1rA1 PRO 186 HB2 -0.19 0.04 0.01 -0.04 2.28 2.10 1s1rA1 PRO 186 HB3 -0.29 -0.11 0.16 -0.04 2.02 1.74 1s1rA1 PRO 186 HG2 -0.47 0.01 0.06 -0.04 2.03 1.58 1s1rA1 PRO 186 HG3 -1.30 -0.01 0.04 -0.04 2.03 0.73 1s1rA1 PRO 186 HD2 -0.23 0.11 0.17 -0.04 3.68 3.69 1s1rA1 PRO 186 HD3 -0.58 0.18 0.14 -0.04 3.65 3.34 1s1rA1 VAL 187 H 0.14 0.55 0.45 -0.55 8.24 8.83 1s1rA1 VAL 187 HA 0.03 0.15 0.63 -0.75 4.13 4.19 1s1rA1 VAL 187 HB 0.05 -0.07 0.11 -0.04 2.12 2.16 1s1rA1 VAL 187 HG13 0.08 0.03 0.09 -0.04 0.97 1.13 1s1rA1 VAL 187 HG23 0.09 0.04 -0.22 -0.04 0.95 0.82 1s1rA1 CYS 188 H 0.02 0.07 0.01 -0.55 8.50 8.05 1s1rA1 CYS 188 HA -0.01 0.23 0.62 -0.75 4.58 4.66 1s1rA1 CYS 188 HB2 0.02 0.10 -0.05 -0.04 2.97 3.01 1s1rA1 CYS 188 HB3 0.03 0.06 -0.35 -0.04 2.97 2.67 1s1rA1 ASN 189 H -0.01 0.69 0.19 -0.55 8.53 8.85 1s1rA1 ASN 189 HA -0.07 0.16 0.55 -0.75 4.76 4.64 1s1rA1 ASN 189 HB2 -0.05 0.04 -0.13 -0.04 2.88 2.70 1s1rA1 ASN 189 HB3 -0.01 0.02 0.06 -0.04 2.79 2.81 1s1rA1 ASN 189 HD21 0.06 0.57 -0.01 -0.04 7.03 7.61 1s1rA1 ASN 189 HD22 0.03 -0.02 -0.13 -0.04 7.74 7.58 1s1rA1 GLN 190 H 0.02 0.57 0.30 -0.55 8.47 8.80 1s1rA1 GLN 190 HA 0.06 0.28 0.90 -0.75 4.36 4.86 1s1rA1 GLN 190 HB2 0.08 0.02 -0.02 -0.04 2.15 2.19 1s1rA1 GLN 190 HB3 0.09 -0.05 0.15 -0.04 2.02 2.17 1s1rA1 GLN 190 HG2 0.37 -0.07 -0.34 -0.04 2.40 2.32 1s1rA1 GLN 190 HG3 0.17 0.10 -0.22 -0.04 2.39 2.39 1s1rA1 GLN 190 HE21 0.09 -0.03 -0.19 -0.04 6.97 6.79 1s1rA1 GLN 190 HE22 0.11 0.06 -0.19 -0.04 7.69 7.63 1s1rA1 VAL 191 H -0.02 0.75 0.37 -0.55 8.24 8.80 1s1rA1 VAL 191 HA -0.02 0.03 0.91 -0.75 4.13 4.30 1s1rA1 VAL 191 HB -0.07 -0.02 0.03 -0.04 2.12 2.02 1s1rA1 VAL 191 HG13 0.01 -0.02 -0.37 -0.04 0.97 0.54 1s1rA1 VAL 191 HG23 -0.12 0.05 -0.21 -0.04 0.95 0.63 1s1rA1 GLU 192 H -0.39 0.09 0.14 -0.55 8.60 7.89 1s1rA1 GLU 192 HA -0.86 0.11 0.54 -0.75 4.29 3.33 1s1rA1 GLU 192 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 1s1rA1 GLU 192 HB3 0.32 0.02 0.11 -0.04 1.99 2.40 1s1rA1 GLU 192 HG2 0.39 0.13 -0.13 -0.04 2.34 2.68 1s1rA1 GLU 192 HG3 0.42 -0.04 -0.01 -0.04 2.34 2.67 1s1rA1 CYS 193 H -0.02 0.54 0.22 -0.55 8.50 8.70 1s1rA1 CYS 193 HA -0.26 0.29 0.76 -0.75 4.58 4.61 1s1rA1 CYS 193 HB2 -0.17 0.03 -0.43 -0.04 2.97 2.36 1s1rA1 CYS 193 HB3 -0.07 -0.10 -0.01 -0.04 2.97 2.76 1s1rA1 HIS 194 H -0.21 0.49 0.03 -0.55 8.41 8.17 1s1rA1 HIS 194 HA 0.13 0.22 0.49 -0.75 4.63 4.71 1s1rA1 HIS 194 HB2 0.08 0.02 0.10 -0.04 3.26 3.42 1s1rA1 HIS 194 HB3 0.14 0.20 -0.01 -0.04 3.20 3.49 1s1rA1 HIS 194 HD2 0.31 0.04 -0.17 -0.04 6.97 7.11 1s1rA1 HIS 194 HE1 0.11 0.20 -0.18 -0.04 7.75 7.84 1s1rA1 PRO 195 HA 0.01 0.10 0.35 -0.51 4.44 4.39 1s1rA1 PRO 195 HB2 -0.19 0.01 0.01 -0.04 2.28 2.07 1s1rA1 PRO 195 HB3 -0.26 0.13 0.09 -0.04 2.02 1.94 1s1rA1 PRO 195 HG2 -0.16 0.03 0.06 -0.04 2.03 1.92 1s1rA1 PRO 195 HG3 -0.34 0.09 0.05 -0.04 2.03 1.78 1s1rA1 PRO 195 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 1s1rA1 PRO 195 HD3 0.14 0.26 0.24 -0.04 3.65 4.25 1s1rA1 TYR 196 H 0.52 0.09 -0.39 -0.55 8.29 7.96 1s1rA1 TYR 196 HA 0.11 0.35 0.67 -0.75 4.56 4.93 1s1rA1 TYR 196 HB2 0.28 -0.00 -0.01 -0.04 3.06 3.28 1s1rA1 TYR 196 HB3 0.06 -0.02 0.11 -0.04 2.98 3.09 1s1rA1 TYR 196 HD2 0.04 0.13 -0.15 -0.04 7.15 7.13 1s1rA1 TYR 196 HE2 0.05 -0.01 -0.20 -0.04 6.85 6.65 1s1rA1 PHE 197 H 0.12 0.58 -0.44 -0.55 8.34 8.05 1s1rA1 PHE 197 HA -0.06 -0.09 0.54 -0.75 4.62 4.25 1s1rA1 PHE 197 HB2 -0.09 0.30 -0.33 -0.04 3.15 2.99 1s1rA1 PHE 197 HB3 -0.75 -0.04 0.01 -0.04 3.06 2.24 1s1rA1 PHE 197 HD2 -0.11 -0.08 -0.05 -0.04 7.28 7.00 1s1rA1 PHE 197 HE2 -0.16 -0.01 -0.03 -0.04 7.38 7.13 1s1rA1 PHE 197 HZ -0.52 -0.00 -0.05 -0.04 7.32 6.71 1s1rA1 ASN 198 H 0.03 0.11 0.06 -0.55 8.53 8.19 1s1rA1 ASN 198 HA -0.03 0.15 0.32 -0.75 4.76 4.45 1s1rA1 ASN 198 HB2 0.18 0.07 0.04 -0.04 2.88 3.13 1s1rA1 ASN 198 HB3 0.15 0.10 0.03 -0.04 2.79 3.04 1s1rA1 ASN 198 HD21 0.08 0.03 0.09 -0.04 7.03 7.19 1s1rA1 ASN 198 HD22 0.14 0.12 0.12 -0.04 7.74 8.07 1s1rA1 ARG 199 H -0.27 -0.00 -0.23 -0.55 8.46 7.41 1s1rA1 ARG 199 HA -0.26 -0.05 0.29 -0.75 4.34 3.56 1s1rA1 ARG 199 HB2 -0.18 0.22 0.05 -0.04 1.90 1.94 1s1rA1 ARG 199 HB3 -0.22 -0.12 0.13 -0.04 1.80 1.55 1s1rA1 ARG 199 HG2 -0.43 0.11 -0.25 -0.04 1.67 1.06 1s1rA1 ARG 199 HG3 -0.35 0.06 -0.08 -0.04 1.67 1.26 1s1rA1 ARG 199 HD2 -1.26 -0.20 -0.10 -0.04 3.22 1.62 1s1rA1 ARG 199 HD3 -1.74 0.19 0.01 -0.04 3.22 1.63 1s1rA1 SER 200 H -0.05 0.06 -0.15 -0.55 8.46 7.77 1s1rA1 SER 200 HA -0.04 0.21 0.17 -0.75 4.49 4.08 1s1rA1 SER 200 HB2 -0.00 0.08 0.05 -0.04 3.95 4.04 1s1rA1 SER 200 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 1s1rA1 LYS 201 H -0.03 0.03 -0.15 -0.55 8.42 7.71 1s1rA1 LYS 201 HA 0.01 0.15 0.48 -0.75 4.32 4.21 1s1rA1 LYS 201 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.84 1s1rA1 LYS 201 HB3 -0.02 0.04 -0.08 -0.04 1.79 1.69 1s1rA1 LYS 201 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1s1rA1 LYS 201 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 1s1rA1 LYS 201 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.53 1s1rA1 LYS 201 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1s1rA1 LYS 201 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 1s1rA1 LYS 201 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1s1rA1 LEU 202 H -0.04 0.04 -0.13 -0.55 8.37 7.69 1s1rA1 LEU 202 HA 0.04 0.02 0.50 -0.75 4.35 4.16 1s1rA1 LEU 202 HB2 -0.06 -0.10 0.10 -0.04 1.64 1.54 1s1rA1 LEU 202 HB3 -0.07 0.15 0.09 -0.04 1.64 1.77 1s1rA1 LEU 202 HG 0.00 0.08 -0.18 -0.04 1.64 1.51 1s1rA1 LEU 202 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.82 1s1rA1 LEU 202 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 1s1rA1 LEU 203 H -0.03 0.58 -0.16 -0.55 8.37 8.20 1s1rA1 LEU 203 HA -0.02 0.03 0.48 -0.75 4.35 4.10 1s1rA1 LEU 203 HB2 -0.06 0.05 0.05 -0.04 1.64 1.64 1s1rA1 LEU 203 HB3 -0.04 0.05 0.15 -0.04 1.64 1.76 1s1rA1 LEU 203 HG -0.04 0.00 -0.18 -0.04 1.64 1.37 1s1rA1 LEU 203 HD13 -0.05 0.01 0.02 -0.04 0.93 0.86 1s1rA1 LEU 203 HD23 -0.08 0.04 -0.02 -0.04 0.89 0.79 1s1rA1 ASP 204 H 0.01 0.52 -0.05 -0.55 8.40 8.33 1s1rA1 ASP 204 HA -0.01 0.06 0.41 -0.75 4.63 4.33 1s1rA1 ASP 204 HB2 0.03 0.04 0.20 -0.04 2.71 2.95 1s1rA1 ASP 204 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1s1rA1 PHE 205 H 0.16 0.42 -0.22 -0.55 8.34 8.13 1s1rA1 PHE 205 HA -0.03 0.04 0.42 -0.75 4.62 4.29 1s1rA1 PHE 205 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.13 1s1rA1 PHE 205 HB3 -0.04 0.05 0.15 -0.04 3.06 3.18 1s1rA1 PHE 205 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1s1rA1 PHE 205 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1s1rA1 PHE 205 HZ -0.04 0.00 -0.09 -0.04 7.32 7.15 1s1rA1 CYS 206 H 0.09 0.56 -0.10 -0.55 8.50 8.50 1s1rA1 CYS 206 HA -0.16 -0.04 0.36 -0.75 4.58 3.98 1s1rA1 CYS 206 HB2 -0.01 0.07 0.19 -0.04 2.97 3.18 1s1rA1 CYS 206 HB3 -0.04 0.27 -0.09 -0.04 2.97 3.07 1s1rA1 LYS 207 H -0.06 0.70 -0.03 -0.55 8.42 8.48 1s1rA1 LYS 207 HA -0.07 0.03 0.42 -0.75 4.32 3.95 1s1rA1 LYS 207 HB2 -0.05 0.07 0.16 -0.04 1.87 2.00 1s1rA1 LYS 207 HB3 -0.05 -0.06 0.04 -0.04 1.79 1.67 1s1rA1 LYS 207 HG2 -0.05 0.00 0.07 -0.04 1.46 1.44 1s1rA1 LYS 207 HG3 -0.04 0.11 0.06 -0.04 1.46 1.54 1s1rA1 LYS 207 HD2 -0.04 -0.09 -0.05 -0.04 1.69 1.48 1s1rA1 LYS 207 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 1s1rA1 LYS 207 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.94 1s1rA1 LYS 207 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1s1rA1 SER 208 H -0.15 0.40 -0.36 -0.55 8.46 7.80 1s1rA1 SER 208 HA -0.10 0.00 0.40 -0.75 4.49 4.04 1s1rA1 SER 208 HB2 -0.10 -0.11 0.12 -0.04 3.95 3.82 1s1rA1 SER 208 HB3 -0.09 0.05 0.15 -0.04 3.93 3.99 1s1rA1 LYS 209 H -0.26 0.43 -0.34 -0.55 8.42 7.70 1s1rA1 LYS 209 HA -0.16 0.14 0.83 -0.75 4.32 4.38 1s1rA1 LYS 209 HB2 -0.30 0.01 0.04 -0.04 1.87 1.58 1s1rA1 LYS 209 HB3 -0.20 -0.04 0.12 -0.04 1.79 1.63 1s1rA1 LYS 209 HG2 -0.83 0.18 -0.11 -0.04 1.46 0.65 1s1rA1 LYS 209 HG3 -0.73 -0.12 -0.08 -0.04 1.46 0.49 1s1rA1 LYS 209 HD2 -0.18 -0.03 -0.02 -0.04 1.69 1.42 1s1rA1 LYS 209 HD3 -0.22 0.18 -0.14 -0.04 1.68 1.46 1s1rA1 LYS 209 HE2 -0.27 -0.00 -0.11 -0.04 2.99 2.56 1s1rA1 LYS 209 HE3 -0.26 -0.08 -0.07 -0.04 2.99 2.54 1s1rA1 ASP 210 H -0.11 0.37 -0.20 -0.55 8.40 7.91 1s1rA1 ASP 210 HA -0.07 0.05 0.29 -0.75 4.63 4.14 1s1rA1 ASP 210 HB2 -0.06 -0.03 -0.02 -0.04 2.71 2.56 1s1rA1 ASP 210 HB3 -0.05 0.07 0.21 -0.04 2.70 2.89 1s1rA1 ILE 211 H -0.10 0.54 -0.15 -0.55 8.25 7.99 1s1rA1 ILE 211 HA -0.05 0.22 0.73 -0.75 4.18 4.33 1s1rA1 ILE 211 HB -0.09 -0.09 -0.03 -0.04 1.89 1.65 1s1rA1 ILE 211 HG12 -0.06 0.32 -0.13 -0.04 1.49 1.58 1s1rA1 ILE 211 HG13 -0.10 0.15 -0.43 -0.04 1.21 0.79 1s1rA1 ILE 211 HG23 -0.05 -0.03 -0.47 -0.04 0.93 0.34 1s1rA1 ILE 211 HD13 -0.10 -0.06 -0.10 -0.04 0.88 0.58 1s1rA1 VAL 212 H -0.02 0.59 0.21 -0.55 8.24 8.46 1s1rA1 VAL 212 HA -0.03 0.15 0.57 -0.75 4.13 4.07 1s1rA1 VAL 212 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 1s1rA1 VAL 212 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.70 1s1rA1 VAL 212 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 1s1rA1 LEU 213 H -0.03 0.28 0.19 -0.55 8.37 8.26 1s1rA1 LEU 213 HA -0.01 0.17 0.87 -0.75 4.35 4.63 1s1rA1 LEU 213 HB2 -0.03 0.02 0.09 -0.04 1.64 1.67 1s1rA1 LEU 213 HB3 -0.04 0.02 0.11 -0.04 1.64 1.69 1s1rA1 LEU 213 HG -0.04 0.05 0.02 -0.04 1.64 1.63 1s1rA1 LEU 213 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1s1rA1 LEU 213 HD23 -0.06 -0.00 -0.35 -0.04 0.89 0.43 1s1rA1 VAL 214 H 0.01 0.45 0.18 -0.55 8.24 8.33 1s1rA1 VAL 214 HA 0.03 0.39 0.89 -0.75 4.13 4.68 1s1rA1 VAL 214 HB 0.07 -0.15 -0.02 -0.04 2.12 1.99 1s1rA1 VAL 214 HG13 0.11 -0.01 -0.34 -0.04 0.97 0.69 1s1rA1 VAL 214 HG23 0.07 0.02 -0.29 -0.04 0.95 0.71 1s1rA1 ALA 215 H 0.03 0.83 0.34 -0.55 8.40 9.06 1s1rA1 ALA 215 HA -0.03 0.23 0.73 -0.75 4.34 4.52 1s1rA1 ALA 215 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 1s1rA1 TYR 216 H -0.09 0.65 0.32 -0.55 8.29 8.62 1s1rA1 TYR 216 HA 0.09 0.13 0.87 -0.75 4.56 4.89 1s1rA1 TYR 216 HB2 0.08 -0.13 0.06 -0.04 3.06 3.04 1s1rA1 TYR 216 HB3 0.06 0.09 -0.12 -0.04 2.98 2.97 1s1rA1 TYR 216 HD2 0.13 0.01 -0.39 -0.04 7.15 6.85 1s1rA1 TYR 216 HE2 0.03 0.04 -0.08 -0.04 6.85 6.80 1s1rA1 SER 217 H 0.38 0.14 0.11 -0.55 8.46 8.54 1s1rA1 SER 217 HA 0.24 -0.09 0.35 -0.75 4.49 4.24 1s1rA1 SER 217 HB2 0.55 0.20 0.11 -0.04 3.95 4.76 1s1rA1 SER 217 HB3 0.36 -0.03 0.14 -0.04 3.93 4.36 1s1rA1 ALA 218 H 0.18 0.14 -0.28 -0.55 8.40 7.89 1s1rA1 ALA 218 HA 0.21 0.35 0.47 -0.75 4.34 4.62 1s1rA1 ALA 218 HB3 0.11 0.07 0.05 -0.04 1.41 1.60 1s1rA1 LEU 219 H 0.09 -0.12 -0.39 -0.55 8.37 7.41 1s1rA1 LEU 219 HA 0.02 0.26 0.78 -0.75 4.35 4.66 1s1rA1 LEU 219 HB2 0.03 -0.07 0.00 -0.04 1.64 1.56 1s1rA1 LEU 219 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 1s1rA1 LEU 219 HG 0.07 -0.04 -0.09 -0.04 1.64 1.54 1s1rA1 LEU 219 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1s1rA1 LEU 219 HD23 0.06 0.05 -0.11 -0.04 0.89 0.84 1s1rA1 GLY 220 H -0.00 0.44 -0.30 -0.55 8.43 8.01 1s1rA1 GLY 220 HA2 -0.31 0.05 0.28 -0.51 4.01 3.52 1s1rA1 GLY 220 HA3 -0.26 0.07 0.69 -0.51 4.01 4.01 1s1rA1 SER 221 H -0.01 -0.14 -0.08 -0.55 8.46 7.67 1s1rA1 SER 221 HA 0.09 -0.07 0.34 -0.75 4.49 4.09 1s1rA1 SER 221 HB2 0.05 -0.08 0.12 -0.04 3.95 4.00 1s1rA1 SER 221 HB3 0.01 0.02 -0.17 -0.04 3.93 3.75 1s1rA1 GLN 222 H 0.05 0.08 0.10 -0.55 8.47 8.15 1s1rA1 GLN 222 HA -0.03 0.23 0.52 -0.75 4.36 4.31 1s1rA1 GLN 222 HB2 0.10 -0.08 0.03 -0.04 2.15 2.15 1s1rA1 GLN 222 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1s1rA1 GLN 222 HG2 -0.01 0.07 -0.07 -0.04 2.40 2.35 1s1rA1 GLN 222 HG3 0.08 -0.13 -0.01 -0.04 2.39 2.28 1s1rA1 GLN 222 HE21 -0.05 0.65 -0.04 -0.04 6.97 7.49 1s1rA1 GLN 222 HE22 0.07 -0.17 -0.05 -0.04 7.69 7.49 1s1rA1 ARG 223 H -0.11 -0.02 -0.32 -0.55 8.46 7.45 1s1rA1 ARG 223 HA -0.09 0.03 0.15 -0.75 4.34 3.67 1s1rA1 ARG 223 HB2 -0.06 0.10 -0.13 -0.04 1.90 1.76 1s1rA1 ARG 223 HB3 -0.06 0.05 0.02 -0.04 1.80 1.77 1s1rA1 ARG 223 HG2 -0.25 0.05 -0.08 -0.04 1.67 1.34 1s1rA1 ARG 223 HG3 -0.17 0.09 -0.39 -0.04 1.67 1.16 1s1rA1 ARG 223 HD2 -0.13 -0.05 -0.04 -0.04 3.22 2.95 1s1rA1 ARG 223 HD3 -0.07 -0.04 -0.10 -0.04 3.22 2.97 1s1rA1 ASP 224 H 0.02 -0.09 -0.30 -0.55 8.40 7.48 1s1rA1 ASP 224 HA -0.06 0.13 0.44 -0.75 4.63 4.39 1s1rA1 ASP 224 HB2 0.14 0.03 0.01 -0.04 2.71 2.84 1s1rA1 ASP 224 HB3 0.13 -0.08 0.05 -0.04 2.70 2.76 1s1rA1 LYS 225 H -0.12 0.16 0.21 -0.55 8.42 8.11 1s1rA1 LYS 225 HA -0.08 0.31 0.32 -0.75 4.32 4.11 1s1rA1 LYS 225 HB2 -0.12 -0.07 0.13 -0.04 1.87 1.76 1s1rA1 LYS 225 HB3 -0.10 0.03 0.04 -0.04 1.79 1.72 1s1rA1 LYS 225 HG2 -0.05 0.03 0.09 -0.04 1.46 1.49 1s1rA1 LYS 225 HG3 -0.06 0.09 0.11 -0.04 1.46 1.55 1s1rA1 LYS 225 HD2 -0.05 0.03 0.05 -0.04 1.69 1.67 1s1rA1 LYS 225 HD3 -0.06 -0.03 0.07 -0.04 1.68 1.62 1s1rA1 LYS 225 HE2 -0.06 0.01 0.02 -0.04 2.99 2.91 1s1rA1 LYS 225 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 1s1rA1 ARG 226 H -0.44 -0.01 -0.31 -0.55 8.46 7.14 1s1rA1 ARG 226 HA -0.40 0.11 0.47 -0.75 4.34 3.77 1s1rA1 ARG 226 HB2 -1.87 -0.08 -0.01 -0.04 1.90 -0.10 1s1rA1 ARG 226 HB3 -1.62 0.03 -0.04 -0.04 1.80 0.13 1s1rA1 ARG 226 HG2 -0.38 0.06 0.03 -0.04 1.67 1.34 1s1rA1 ARG 226 HG3 -0.45 -0.06 0.02 -0.04 1.67 1.14 1s1rA1 ARG 226 HD2 -0.44 0.02 -0.02 -0.04 3.22 2.74 1s1rA1 ARG 226 HD3 -0.22 0.03 0.00 -0.04 3.22 2.99 1s1rA1 TRP 227 H -0.18 0.30 -0.28 -0.55 7.97 7.27 1s1rA1 TRP 227 HA 0.05 0.18 0.85 -0.75 4.62 4.95 1s1rA1 TRP 227 HB2 -0.00 -0.01 -0.08 -0.04 3.23 3.10 1s1rA1 TRP 227 HB3 0.42 -0.12 0.00 -0.04 3.23 3.49 1s1rA1 TRP 227 HD1 0.09 0.02 -0.16 -0.04 7.22 7.14 1s1rA1 TRP 227 HE1 0.21 0.04 -0.11 -0.04 10.20 10.30 1s1rA1 TRP 227 HE3 0.18 -0.02 -0.08 -0.04 7.59 7.63 1s1rA1 TRP 227 HZ2 0.13 0.05 -0.07 -0.04 7.44 7.50 1s1rA1 TRP 227 HZ3 0.18 -0.02 -0.08 -0.04 7.13 7.17 1s1rA1 TRP 227 HH2 0.09 0.04 -0.07 -0.04 7.19 7.21 1s1rA1 VAL 228 H 0.04 0.47 0.06 -0.55 8.24 8.26 1s1rA1 VAL 228 HA 0.11 0.38 0.89 -0.75 4.13 4.76 1s1rA1 VAL 228 HB -0.01 -0.00 -0.26 -0.04 2.12 1.81 1s1rA1 VAL 228 HG13 0.10 0.06 -0.13 -0.04 0.97 0.96 1s1rA1 VAL 228 HG23 -0.13 -0.06 -0.28 -0.04 0.95 0.44 1s1rA1 ASP 229 H 0.07 0.22 0.17 -0.55 8.40 8.32 1s1rA1 ASP 229 HA 0.01 0.14 0.61 -0.75 4.63 4.63 1s1rA1 ASP 229 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 1s1rA1 ASP 229 HB3 0.03 -0.00 0.19 -0.04 2.70 2.87 1s1rA1 PRO 230 HA 0.01 0.13 0.42 -0.51 4.44 4.49 1s1rA1 PRO 230 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 1s1rA1 PRO 230 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1s1rA1 PRO 230 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 1s1rA1 PRO 230 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 1s1rA1 PRO 230 HD2 -0.00 0.03 0.28 -0.04 3.68 3.94 1s1rA1 PRO 230 HD3 -0.01 0.31 0.28 -0.04 3.65 4.19 1s1rA1 ASN 231 H 0.01 0.02 -0.33 -0.55 8.53 7.68 1s1rA1 ASN 231 HA 0.01 0.12 0.53 -0.75 4.76 4.66 1s1rA1 ASN 231 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.77 1s1rA1 ASN 231 HB3 -0.00 0.01 0.03 -0.04 2.79 2.79 1s1rA1 ASN 231 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 1s1rA1 ASN 231 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1s1rA1 SER 232 H 0.04 0.30 -0.35 -0.55 8.46 7.90 1s1rA1 SER 232 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1s1rA1 SER 232 HB2 0.06 -0.00 0.02 -0.04 3.95 3.99 1s1rA1 SER 232 HB3 0.05 -0.09 0.09 -0.04 3.93 3.95 1s1rA1 PRO 233 HA 0.08 0.06 0.36 -0.51 4.44 4.43 1s1rA1 PRO 233 HB2 0.19 0.00 -0.12 -0.04 2.28 2.31 1s1rA1 PRO 233 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1s1rA1 PRO 233 HG2 0.02 -0.04 0.02 -0.04 2.03 2.00 1s1rA1 PRO 233 HG3 -0.30 0.06 0.05 -0.04 2.03 1.81 1s1rA1 PRO 233 HD2 -0.05 0.04 0.16 -0.04 3.68 3.79 1s1rA1 PRO 233 HD3 -0.06 0.15 0.18 -0.04 3.65 3.88 1s1rA1 VAL 234 H 0.11 0.15 0.11 -0.55 8.24 8.06 1s1rA1 VAL 234 HA 0.07 0.14 0.60 -0.75 4.13 4.18 1s1rA1 VAL 234 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 1s1rA1 VAL 234 HG13 -0.01 -0.05 -0.07 -0.04 0.97 0.80 1s1rA1 VAL 234 HG23 0.02 0.05 0.02 -0.04 0.95 1.00 1s1rA1 LEU 235 H 0.04 0.27 0.16 -0.55 8.37 8.30 1s1rA1 LEU 235 HA -0.19 0.07 0.25 -0.75 4.35 3.73 1s1rA1 LEU 235 HB2 -0.11 0.04 0.07 -0.04 1.64 1.60 1s1rA1 LEU 235 HB3 -0.12 0.06 -0.02 -0.04 1.64 1.52 1s1rA1 LEU 235 HG -0.18 0.00 -0.32 -0.04 1.64 1.10 1s1rA1 LEU 235 HD13 -0.68 -0.02 -0.01 -0.04 0.93 0.19 1s1rA1 LEU 235 HD23 -0.09 -0.01 -0.20 -0.04 0.89 0.56 1s1rA1 LEU 236 H -0.04 0.16 -0.17 -0.55 8.37 7.77 1s1rA1 LEU 236 HA -0.03 0.07 0.27 -0.75 4.35 3.90 1s1rA1 LEU 236 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 1s1rA1 LEU 236 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 1s1rA1 LEU 236 HG -0.04 0.18 0.06 -0.04 1.64 1.80 1s1rA1 LEU 236 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1s1rA1 LEU 236 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.62 1s1rA1 GLU 237 H 0.02 0.29 -0.57 -0.55 8.60 7.79 1s1rA1 GLU 237 HA 0.02 0.14 0.73 -0.75 4.29 4.42 1s1rA1 GLU 237 HB2 0.04 0.10 0.06 -0.04 2.09 2.25 1s1rA1 GLU 237 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 1s1rA1 GLU 237 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1s1rA1 GLU 237 HG3 0.01 -0.09 -0.14 -0.04 2.34 2.08 1s1rA1 ASP 238 H 0.02 0.42 -0.21 -0.55 8.40 8.07 1s1rA1 ASP 238 HA 0.10 0.11 0.35 -0.75 4.63 4.44 1s1rA1 ASP 238 HB2 0.05 0.15 0.17 -0.04 2.71 3.04 1s1rA1 ASP 238 HB3 -0.01 -0.09 0.17 -0.04 2.70 2.73 1s1rA1 PRO 239 HA 0.02 0.10 0.41 -0.51 4.44 4.47 1s1rA1 PRO 239 HB2 0.03 0.03 -0.01 -0.04 2.28 2.28 1s1rA1 PRO 239 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1s1rA1 PRO 239 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 1s1rA1 PRO 239 HG3 0.03 0.08 0.11 -0.04 2.03 2.22 1s1rA1 PRO 239 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 1s1rA1 PRO 239 HD3 0.06 0.27 0.26 -0.04 3.65 4.19 1s1rA1 VAL 240 H 0.04 0.17 -0.11 -0.55 8.24 7.79 1s1rA1 VAL 240 HA 0.02 0.10 0.57 -0.75 4.13 4.07 1s1rA1 VAL 240 HB 0.03 0.01 0.02 -0.04 2.12 2.15 1s1rA1 VAL 240 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 1s1rA1 VAL 240 HG23 0.03 0.03 -0.00 -0.04 0.95 0.96 1s1rA1 LEU 241 H 0.01 0.14 -0.22 -0.55 8.37 7.75 1s1rA1 LEU 241 HA 0.01 0.05 0.36 -0.75 4.35 4.01 1s1rA1 LEU 241 HB2 -0.01 0.17 0.08 -0.04 1.64 1.84 1s1rA1 LEU 241 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 1s1rA1 LEU 241 HG -0.06 -0.05 0.03 -0.04 1.64 1.52 1s1rA1 LEU 241 HD13 -0.10 0.07 -0.02 -0.04 0.93 0.84 1s1rA1 LEU 241 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.71 1s1rA1 CYS 242 H 0.01 0.48 -0.27 -0.55 8.50 8.17 1s1rA1 CYS 242 HA 0.01 0.01 0.39 -0.75 4.58 4.24 1s1rA1 CYS 242 HB2 0.01 0.00 -0.02 -0.04 2.97 2.92 1s1rA1 CYS 242 HB3 0.01 0.00 0.10 -0.04 2.97 3.04 1s1rA1 ALA 243 H 0.01 0.50 -0.15 -0.55 8.40 8.22 1s1rA1 ALA 243 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1s1rA1 ALA 243 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1s1rA1 LEU 244 H 0.03 0.50 -0.22 -0.55 8.37 8.13 1s1rA1 LEU 244 HA 0.05 0.03 0.50 -0.75 4.35 4.18 1s1rA1 LEU 244 HB2 0.07 0.09 0.08 -0.04 1.64 1.83 1s1rA1 LEU 244 HB3 0.17 -0.04 -0.02 -0.04 1.64 1.71 1s1rA1 LEU 244 HG 0.05 0.09 0.02 -0.04 1.64 1.76 1s1rA1 LEU 244 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 1s1rA1 LEU 244 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1s1rA1 ALA 245 H 0.03 0.45 -0.32 -0.55 8.40 8.01 1s1rA1 ALA 245 HA -0.00 -0.03 0.22 -0.75 4.34 3.77 1s1rA1 ALA 245 HB3 -0.00 0.07 -0.21 -0.04 1.41 1.23 1s1rA1 LYS 246 H -0.00 0.48 -0.18 -0.55 8.42 8.16 1s1rA1 LYS 246 HA -0.02 0.06 0.42 -0.75 4.32 4.02 1s1rA1 LYS 246 HB2 -0.02 0.07 0.14 -0.04 1.87 2.03 1s1rA1 LYS 246 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.70 1s1rA1 LYS 246 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1s1rA1 LYS 246 HG3 -0.01 0.16 0.07 -0.04 1.46 1.65 1s1rA1 LYS 246 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1s1rA1 LYS 246 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1s1rA1 LYS 246 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1s1rA1 LYS 246 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1s1rA1 LYS 247 H -0.04 0.44 -0.17 -0.55 8.42 8.09 1s1rA1 LYS 247 HA -0.10 0.00 0.40 -0.75 4.32 3.87 1s1rA1 LYS 247 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.85 1s1rA1 LYS 247 HB3 -0.15 0.07 0.18 -0.04 1.79 1.85 1s1rA1 LYS 247 HG2 -0.77 0.04 -0.21 -0.04 1.46 0.48 1s1rA1 LYS 247 HG3 -0.23 -0.02 0.02 -0.04 1.46 1.19 1s1rA1 LYS 247 HD2 -0.09 -0.02 0.00 -0.04 1.69 1.54 1s1rA1 LYS 247 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.50 1s1rA1 LYS 247 HE2 -0.24 0.02 -0.01 -0.04 2.99 2.72 1s1rA1 LYS 247 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 1s1rA1 HIS 248 H -0.03 0.36 -0.36 -0.55 8.41 7.84 1s1rA1 HIS 248 HA -0.05 0.12 0.54 -0.75 4.63 4.48 1s1rA1 HIS 248 HB2 -0.20 0.03 0.01 -0.04 3.26 3.06 1s1rA1 HIS 248 HB3 -0.32 -0.01 0.02 -0.04 3.20 2.86 1s1rA1 HIS 248 HD2 0.04 0.09 0.01 -0.04 6.97 7.07 1s1rA1 HIS 248 HE1 0.09 -0.06 0.07 -0.04 7.75 7.80 1s1rA1 LYS 249 H -0.04 0.26 -0.40 -0.55 8.42 7.69 1s1rA1 LYS 249 HA -0.04 0.01 0.35 -0.75 4.32 3.88 1s1rA1 LYS 249 HB2 -0.04 0.08 0.28 -0.04 1.87 2.16 1s1rA1 LYS 249 HB3 -0.03 -0.09 0.17 -0.04 1.79 1.80 1s1rA1 LYS 249 HG2 -0.03 0.02 -0.47 -0.04 1.46 0.94 1s1rA1 LYS 249 HG3 -0.02 -0.07 -0.05 -0.04 1.46 1.28 1s1rA1 LYS 249 HD2 -0.02 -0.10 0.03 -0.04 1.69 1.55 1s1rA1 LYS 249 HD3 -0.03 0.20 0.07 -0.04 1.68 1.88 1s1rA1 LYS 249 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1s1rA1 LYS 249 HE3 -0.02 -0.11 0.01 -0.04 2.99 2.83 1s1rA1 ARG 250 H -0.09 0.46 -0.05 -0.55 8.46 8.22 1s1rA1 ARG 250 HA -0.13 0.17 0.64 -0.75 4.34 4.27 1s1rA1 ARG 250 HB2 -0.32 -0.03 -0.04 -0.04 1.90 1.48 1s1rA1 ARG 250 HB3 -0.28 -0.18 0.11 -0.04 1.80 1.41 1s1rA1 ARG 250 HG2 -0.47 0.18 -0.66 -0.04 1.67 0.68 1s1rA1 ARG 250 HG3 -1.82 -0.04 -0.18 -0.04 1.67 -0.41 1s1rA1 ARG 250 HD2 -0.35 -0.07 -0.07 -0.04 3.22 2.69 1s1rA1 ARG 250 HD3 -0.21 0.11 0.04 -0.04 3.22 3.12 1s1rA1 THR 251 H -0.05 0.14 0.14 -0.55 8.28 7.96 1s1rA1 THR 251 HA -0.01 0.30 0.83 -0.75 4.39 4.75 1s1rA1 THR 251 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1s1rA1 THR 251 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 1s1rA1 PRO 252 HA 0.02 0.13 0.39 -0.51 4.44 4.47 1s1rA1 PRO 252 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 1s1rA1 PRO 252 HB3 -0.00 0.03 0.01 -0.04 2.02 2.01 1s1rA1 PRO 252 HG2 0.00 0.17 0.11 -0.04 2.03 2.27 1s1rA1 PRO 252 HG3 0.01 0.03 -0.04 -0.04 2.03 1.98 1s1rA1 PRO 252 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1s1rA1 PRO 252 HD3 0.00 0.21 0.18 -0.04 3.65 4.00 1s1rA1 ALA 253 H 0.02 0.14 -0.21 -0.55 8.40 7.81 1s1rA1 ALA 253 HA 0.03 0.09 0.41 -0.75 4.34 4.11 1s1rA1 ALA 253 HB3 0.04 0.02 0.01 -0.04 1.41 1.45 1s1rA1 LEU 254 H 0.06 0.08 -0.22 -0.55 8.37 7.74 1s1rA1 LEU 254 HA 0.11 0.11 0.42 -0.75 4.35 4.23 1s1rA1 LEU 254 HB2 0.04 -0.12 0.14 -0.04 1.64 1.66 1s1rA1 LEU 254 HB3 0.30 0.11 -0.07 -0.04 1.64 1.94 1s1rA1 LEU 254 HG 0.07 -0.12 -0.06 -0.04 1.64 1.48 1s1rA1 LEU 254 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1s1rA1 LEU 254 HD23 0.13 0.08 -0.13 -0.04 0.89 0.93 1s1rA1 ILE 255 H 0.09 0.38 -0.23 -0.55 8.25 7.94 1s1rA1 ILE 255 HA 0.25 0.07 0.40 -0.75 4.18 4.14 1s1rA1 ILE 255 HB 0.06 0.11 0.12 -0.04 1.89 2.13 1s1rA1 ILE 255 HG12 0.05 0.14 -0.13 -0.04 1.49 1.51 1s1rA1 ILE 255 HG13 0.07 0.00 -0.25 -0.04 1.21 0.99 1s1rA1 ILE 255 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 1s1rA1 ILE 255 HD13 0.14 0.01 -0.23 -0.04 0.88 0.76 1s1rA1 ALA 256 H 0.06 0.46 -0.14 -0.55 8.40 8.24 1s1rA1 ALA 256 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 1s1rA1 ALA 256 HB3 0.03 0.04 0.14 -0.04 1.41 1.59 1s1rA1 LEU 257 H 0.07 0.38 -0.26 -0.55 8.37 8.01 1s1rA1 LEU 257 HA 0.04 0.05 0.55 -0.75 4.35 4.23 1s1rA1 LEU 257 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 1s1rA1 LEU 257 HB3 -0.04 0.02 0.00 -0.04 1.64 1.59 1s1rA1 LEU 257 HG 0.06 0.15 0.01 -0.04 1.64 1.82 1s1rA1 LEU 257 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.87 1s1rA1 LEU 257 HD23 0.07 -0.03 -0.09 -0.04 0.89 0.80 1s1rA1 ARG 258 H 0.02 0.54 -0.05 -0.55 8.46 8.41 1s1rA1 ARG 258 HA -0.21 0.08 0.40 -0.75 4.34 3.86 1s1rA1 ARG 258 HB2 -0.39 0.11 0.15 -0.04 1.90 1.73 1s1rA1 ARG 258 HB3 -0.08 -0.02 0.10 -0.04 1.80 1.76 1s1rA1 ARG 258 HG2 -0.68 -0.09 -0.13 -0.04 1.67 0.73 1s1rA1 ARG 258 HG3 -0.25 -0.12 -0.10 -0.04 1.67 1.16 1s1rA1 ARG 258 HD2 -0.41 -0.07 0.12 -0.04 3.22 2.82 1s1rA1 ARG 258 HD3 -0.91 0.28 0.14 -0.04 3.22 2.69 1s1rA1 TYR 259 H 0.14 0.56 -0.20 -0.55 8.29 8.23 1s1rA1 TYR 259 HA -0.03 -0.03 0.41 -0.75 4.56 4.16 1s1rA1 TYR 259 HB2 0.01 -0.02 0.05 -0.04 3.06 3.07 1s1rA1 TYR 259 HB3 0.00 0.17 0.07 -0.04 2.98 3.18 1s1rA1 TYR 259 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 1s1rA1 TYR 259 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1s1rA1 GLN 260 H 0.05 0.34 -0.31 -0.55 8.47 8.00 1s1rA1 GLN 260 HA -0.30 -0.03 0.39 -0.75 4.36 3.67 1s1rA1 GLN 260 HB2 -0.02 0.16 0.11 -0.04 2.15 2.35 1s1rA1 GLN 260 HB3 -0.05 -0.03 -0.11 -0.04 2.02 1.80 1s1rA1 GLN 260 HG2 0.15 0.20 0.11 -0.04 2.40 2.81 1s1rA1 GLN 260 HG3 0.07 -0.05 0.02 -0.04 2.39 2.39 1s1rA1 GLN 260 HE21 0.12 -0.13 -0.43 -0.04 6.97 6.49 1s1rA1 GLN 260 HE22 0.17 0.07 -0.15 -0.04 7.69 7.75 1s1rA1 LEU 261 H -0.09 0.40 -0.05 -0.55 8.37 8.08 1s1rA1 LEU 261 HA -0.07 0.20 0.47 -0.75 4.35 4.20 1s1rA1 LEU 261 HB2 -0.15 0.08 0.16 -0.04 1.64 1.68 1s1rA1 LEU 261 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.50 1s1rA1 LEU 261 HG -0.16 0.10 0.03 -0.04 1.64 1.57 1s1rA1 LEU 261 HD13 -0.38 -0.00 -0.09 -0.04 0.93 0.41 1s1rA1 LEU 261 HD23 -0.05 0.02 0.01 -0.04 0.89 0.84 1s1rA1 GLN 262 H -0.12 0.50 -0.25 -0.55 8.47 8.06 1s1rA1 GLN 262 HA -0.07 0.08 0.46 -0.75 4.36 4.08 1s1rA1 GLN 262 HB2 -0.07 0.07 0.12 -0.04 2.15 2.23 1s1rA1 GLN 262 HB3 -0.05 -0.09 0.09 -0.04 2.02 1.93 1s1rA1 GLN 262 HG2 -0.07 0.00 0.04 -0.04 2.40 2.33 1s1rA1 GLN 262 HG3 -0.11 0.11 0.04 -0.04 2.39 2.39 1s1rA1 GLN 262 HE21 -0.01 0.36 0.11 -0.04 6.97 7.38 1s1rA1 GLN 262 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1s1rA1 ARG 263 H -0.19 0.36 -0.31 -0.55 8.46 7.77 1s1rA1 ARG 263 HA -0.12 0.08 0.75 -0.75 4.34 4.30 1s1rA1 ARG 263 HB2 -0.28 0.10 0.13 -0.04 1.90 1.81 1s1rA1 ARG 263 HB3 -0.18 -0.09 0.12 -0.04 1.80 1.62 1s1rA1 ARG 263 HG2 -0.23 -0.04 -0.03 -0.04 1.67 1.34 1s1rA1 ARG 263 HG3 -0.64 0.26 0.02 -0.04 1.67 1.27 1s1rA1 ARG 263 HD2 -0.17 -0.05 -0.00 -0.04 3.22 2.95 1s1rA1 ARG 263 HD3 -0.38 -0.07 -0.04 -0.04 3.22 2.69 1s1rA1 GLY 264 H -0.08 0.46 -0.39 -0.55 8.43 7.87 1s1rA1 GLY 264 HA2 -0.04 0.05 0.26 -0.51 4.01 3.78 1s1rA1 GLY 264 HA3 -0.05 0.01 0.52 -0.51 4.01 3.99 1s1rA1 VAL 265 H -0.09 0.44 -0.14 -0.55 8.24 7.91 1s1rA1 VAL 265 HA -0.04 0.15 0.78 -0.75 4.13 4.26 1s1rA1 VAL 265 HB -0.10 0.00 0.03 -0.04 2.12 2.01 1s1rA1 VAL 265 HG13 -0.03 -0.00 -0.25 -0.04 0.97 0.64 1s1rA1 VAL 265 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.68 1s1rA1 VAL 266 H -0.01 0.40 0.24 -0.55 8.24 8.32 1s1rA1 VAL 266 HA 0.02 0.25 0.77 -0.75 4.13 4.42 1s1rA1 VAL 266 HB 0.04 -0.09 0.02 -0.04 2.12 2.06 1s1rA1 VAL 266 HG13 0.11 -0.02 -0.24 -0.04 0.97 0.77 1s1rA1 VAL 266 HG23 0.02 0.01 -0.10 -0.04 0.95 0.83 1s1rA1 VAL 267 H 0.02 0.72 0.29 -0.55 8.24 8.72 1s1rA1 VAL 267 HA 0.04 0.02 1.07 -0.75 4.13 4.51 1s1rA1 VAL 267 HB 0.00 0.03 -0.16 -0.04 2.12 1.95 1s1rA1 VAL 267 HG13 -0.01 0.04 0.09 -0.04 0.97 1.05 1s1rA1 VAL 267 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 1s1rA1 LEU 268 H 0.07 0.54 0.31 -0.55 8.37 8.74 1s1rA1 LEU 268 HA 0.02 0.27 0.85 -0.75 4.35 4.73 1s1rA1 LEU 268 HB2 0.09 -0.10 0.09 -0.04 1.64 1.68 1s1rA1 LEU 268 HB3 0.02 -0.13 -0.10 -0.04 1.64 1.40 1s1rA1 LEU 268 HG 0.07 0.11 -0.20 -0.04 1.64 1.57 1s1rA1 LEU 268 HD13 0.11 -0.04 -0.19 -0.04 0.93 0.76 1s1rA1 LEU 268 HD23 -0.11 0.02 -0.32 -0.04 0.89 0.44 1s1rA1 ALA 269 H 0.05 0.40 0.20 -0.55 8.40 8.50 1s1rA1 ALA 269 HA 0.07 -0.06 0.60 -0.75 4.34 4.20 1s1rA1 ALA 269 HB3 0.20 0.06 -0.06 -0.04 1.41 1.57 1s1rA1 LYS 270 H -0.00 0.08 0.11 -0.55 8.42 8.06 1s1rA1 LYS 270 HA -0.37 0.28 0.95 -0.75 4.32 4.43 1s1rA1 LYS 270 HB2 -0.13 -0.14 0.01 -0.04 1.87 1.56 1s1rA1 LYS 270 HB3 -0.04 -0.12 0.10 -0.04 1.79 1.70 1s1rA1 LYS 270 HG2 -0.08 0.16 -0.15 -0.04 1.46 1.36 1s1rA1 LYS 270 HG3 -0.14 0.17 -0.16 -0.04 1.46 1.29 1s1rA1 LYS 270 HD2 -0.06 -0.10 -0.14 -0.04 1.69 1.35 1s1rA1 LYS 270 HD3 -0.01 -0.08 -0.69 -0.04 1.68 0.87 1s1rA1 LYS 270 HE2 -0.44 0.04 -0.21 -0.04 2.99 2.34 1s1rA1 LYS 270 HE3 -0.33 0.13 -0.03 -0.04 2.99 2.72 1s1rA1 SER 271 H 0.08 0.44 0.20 -0.55 8.46 8.64 1s1rA1 SER 271 HA 0.12 0.06 0.27 -0.75 4.49 4.18 1s1rA1 SER 271 HB2 0.13 0.12 -0.05 -0.04 3.95 4.12 1s1rA1 SER 271 HB3 0.21 0.09 -0.06 -0.04 3.93 4.13 1s1rA1 TYR 272 H 0.23 0.15 0.05 -0.55 8.29 8.17 1s1rA1 TYR 272 HA 0.10 0.24 0.73 -0.75 4.56 4.88 1s1rA1 TYR 272 HB2 0.00 -0.02 0.04 -0.04 3.06 3.04 1s1rA1 TYR 272 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 1s1rA1 TYR 272 HD2 -0.00 -0.06 -0.37 -0.04 7.15 6.67 1s1rA1 TYR 272 HE2 -0.08 0.01 -0.19 -0.04 6.85 6.56 1s1rA1 ASN 273 H 0.14 0.10 -0.17 -0.55 8.53 8.06 1s1rA1 ASN 273 HA 0.06 0.21 0.82 -0.75 4.76 5.10 1s1rA1 ASN 273 HB2 0.07 0.09 -0.02 -0.04 2.88 2.98 1s1rA1 ASN 273 HB3 0.08 -0.05 0.11 -0.04 2.79 2.89 1s1rA1 ASN 273 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1s1rA1 ASN 273 HD22 0.04 0.08 0.02 -0.04 7.74 7.84 1s1rA1 GLU 274 H 0.03 0.22 0.12 -0.55 8.60 8.43 1s1rA1 GLU 274 HA 0.02 0.13 0.24 -0.75 4.29 3.92 1s1rA1 GLU 274 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 1s1rA1 GLU 274 HB3 0.02 -0.02 0.06 -0.04 1.99 2.00 1s1rA1 GLU 274 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1s1rA1 GLU 274 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 1s1rA1 GLN 275 H 0.03 0.07 -0.09 -0.55 8.47 7.94 1s1rA1 GLN 275 HA 0.04 0.17 0.44 -0.75 4.36 4.24 1s1rA1 GLN 275 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 1s1rA1 GLN 275 HB3 0.03 -0.07 0.06 -0.04 2.02 2.00 1s1rA1 GLN 275 HG2 0.04 -0.00 -0.32 -0.04 2.40 2.08 1s1rA1 GLN 275 HG3 0.03 0.06 -0.01 -0.04 2.39 2.43 1s1rA1 GLN 275 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1s1rA1 GLN 275 HE22 0.03 -0.05 -0.13 -0.04 7.69 7.50 1s1rA1 ARG 276 H 0.06 0.03 -0.25 -0.55 8.46 7.74 1s1rA1 ARG 276 HA 0.07 0.10 0.44 -0.75 4.34 4.20 1s1rA1 ARG 276 HB2 0.08 -0.04 0.07 -0.04 1.90 1.97 1s1rA1 ARG 276 HB3 0.09 0.04 -0.00 -0.04 1.80 1.88 1s1rA1 ARG 276 HG2 0.05 0.05 -0.03 -0.04 1.67 1.70 1s1rA1 ARG 276 HG3 0.05 -0.07 -0.01 -0.04 1.67 1.60 1s1rA1 ARG 276 HD2 0.05 0.02 -0.01 -0.04 3.22 3.25 1s1rA1 ARG 276 HD3 0.04 0.04 -0.02 -0.04 3.22 3.23 1s1rA1 ILE 277 H 0.10 0.52 -0.14 -0.55 8.25 8.18 1s1rA1 ILE 277 HA 0.23 0.01 0.42 -0.75 4.18 4.09 1s1rA1 ILE 277 HB 0.05 0.10 0.05 -0.04 1.89 2.05 1s1rA1 ILE 277 HG12 0.16 0.02 -0.00 -0.04 1.49 1.63 1s1rA1 ILE 277 HG13 0.14 -0.16 -0.11 -0.04 1.21 1.04 1s1rA1 ILE 277 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 1s1rA1 ILE 277 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.61 1s1rA1 ARG 278 H 0.08 0.37 -0.23 -0.55 8.46 8.14 1s1rA1 ARG 278 HA 0.10 0.13 0.44 -0.75 4.34 4.25 1s1rA1 ARG 278 HB2 0.05 0.03 0.10 -0.04 1.90 2.04 1s1rA1 ARG 278 HB3 0.05 0.01 0.04 -0.04 1.80 1.85 1s1rA1 ARG 278 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 1s1rA1 ARG 278 HG3 0.04 0.13 0.07 -0.04 1.67 1.87 1s1rA1 ARG 278 HD2 0.02 0.03 -0.01 -0.04 3.22 3.23 1s1rA1 ARG 278 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 1s1rA1 GLN 279 H 0.08 0.32 -0.22 -0.55 8.47 8.11 1s1rA1 GLN 279 HA 0.06 0.06 0.47 -0.75 4.36 4.20 1s1rA1 GLN 279 HB2 0.06 0.07 0.11 -0.04 2.15 2.35 1s1rA1 GLN 279 HB3 0.08 0.07 0.12 -0.04 2.02 2.25 1s1rA1 GLN 279 HG2 0.05 -0.03 -0.10 -0.04 2.40 2.28 1s1rA1 GLN 279 HG3 0.04 0.04 0.02 -0.04 2.39 2.44 1s1rA1 GLN 279 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 1s1rA1 GLN 279 HE22 0.03 0.06 -0.06 -0.04 7.69 7.68 1s1rA1 ASN 280 H 0.15 0.44 -0.30 -0.55 8.53 8.28 1s1rA1 ASN 280 HA 0.10 -0.05 0.09 -0.75 4.76 4.14 1s1rA1 ASN 280 HB2 0.38 0.17 0.09 -0.04 2.88 3.48 1s1rA1 ASN 280 HB3 0.27 -0.02 -0.03 -0.04 2.79 2.97 1s1rA1 ASN 280 HD21 0.14 -0.11 -0.19 -0.04 7.03 6.84 1s1rA1 ASN 280 HD22 0.26 0.03 -0.18 -0.04 7.74 7.81 1s1rA1 VAL 281 H 0.04 0.31 -0.32 -0.55 8.24 7.72 1s1rA1 VAL 281 HA -0.14 0.05 0.48 -0.75 4.13 3.77 1s1rA1 VAL 281 HB -0.04 0.01 0.09 -0.04 2.12 2.14 1s1rA1 VAL 281 HG13 -0.36 0.04 -0.14 -0.04 0.97 0.48 1s1rA1 VAL 281 HG23 0.02 0.12 -0.05 -0.04 0.95 1.00 1s1rA1 GLN 282 H 0.05 0.52 -0.36 -0.55 8.47 8.12 1s1rA1 GLN 282 HA 0.09 0.09 0.55 -0.75 4.36 4.35 1s1rA1 GLN 282 HB2 0.08 0.12 0.12 -0.04 2.15 2.43 1s1rA1 GLN 282 HB3 0.10 -0.06 0.15 -0.04 2.02 2.16 1s1rA1 GLN 282 HG2 0.06 -0.02 0.04 -0.04 2.40 2.44 1s1rA1 GLN 282 HG3 0.06 0.14 0.09 -0.04 2.39 2.63 1s1rA1 GLN 282 HE21 0.03 -0.09 -0.02 -0.04 6.97 6.86 1s1rA1 GLN 282 HE22 0.04 0.08 -0.03 -0.04 7.69 7.74 1s1rA1 VAL 283 H -0.06 0.36 -0.50 -0.55 8.24 7.50 1s1rA1 VAL 283 HA -0.02 -0.01 0.41 -0.75 4.13 3.75 1s1rA1 VAL 283 HB -0.15 0.08 0.12 -0.04 2.12 2.13 1s1rA1 VAL 283 HG13 -0.81 0.02 -0.10 -0.04 0.97 0.04 1s1rA1 VAL 283 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.55 1s1rA1 PHE 284 H -0.06 0.31 -0.35 -0.55 8.34 7.69 1s1rA1 PHE 284 HA -0.10 0.12 0.56 -0.75 4.62 4.45 1s1rA1 PHE 284 HB2 -0.04 0.08 0.07 -0.04 3.15 3.23 1s1rA1 PHE 284 HB3 -0.04 -0.02 0.12 -0.04 3.06 3.07 1s1rA1 PHE 284 HD2 -0.07 0.09 0.06 -0.04 7.28 7.32 1s1rA1 PHE 284 HE2 -0.09 -0.03 -0.00 -0.04 7.38 7.22 1s1rA1 PHE 284 HZ -0.04 -0.12 -0.00 -0.04 7.32 7.12 1s1rA1 GLU 285 H 0.11 0.50 -0.37 -0.55 8.60 8.30 1s1rA1 GLU 285 HA 0.11 0.09 0.44 -0.75 4.29 4.17 1s1rA1 GLU 285 HB2 0.20 0.16 0.11 -0.04 2.09 2.53 1s1rA1 GLU 285 HB3 0.13 -0.07 0.12 -0.04 1.99 2.13 1s1rA1 GLU 285 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 1s1rA1 GLU 285 HG3 0.12 -0.03 0.04 -0.04 2.34 2.43 1s1rA1 PHE 286 H -0.07 0.31 -0.18 -0.55 8.34 7.85 1s1rA1 PHE 286 HA 0.00 0.12 0.70 -0.75 4.62 4.68 1s1rA1 PHE 286 HB2 -0.03 -0.04 0.11 -0.04 3.15 3.15 1s1rA1 PHE 286 HB3 -0.00 0.06 -0.22 -0.04 3.06 2.86 1s1rA1 PHE 286 HD2 -0.19 0.09 -0.17 -0.04 7.28 6.96 1s1rA1 PHE 286 HE2 -0.14 -0.08 -0.18 -0.04 7.38 6.94 1s1rA1 PHE 286 HZ -0.06 -0.05 -0.42 -0.04 7.32 6.75 1s1rA1 GLN 287 H 0.12 0.19 0.16 -0.55 8.47 8.40 1s1rA1 GLN 287 HA -0.24 0.21 0.84 -0.75 4.36 4.41 1s1rA1 GLN 287 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 1s1rA1 GLN 287 HB3 -0.00 0.03 -0.11 -0.04 2.02 1.89 1s1rA1 GLN 287 HG2 -0.07 0.04 0.04 -0.04 2.40 2.37 1s1rA1 GLN 287 HG3 -0.04 0.06 -0.20 -0.04 2.39 2.16 1s1rA1 GLN 287 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 1s1rA1 GLN 287 HE22 -0.00 0.06 -0.06 -0.04 7.69 7.65 1s1rA1 LEU 288 H -0.09 0.23 0.13 -0.55 8.37 8.09 1s1rA1 LEU 288 HA -0.00 0.12 0.83 -0.75 4.35 4.54 1s1rA1 LEU 288 HB2 0.01 0.05 0.01 -0.04 1.64 1.68 1s1rA1 LEU 288 HB3 0.08 -0.08 0.00 -0.04 1.64 1.60 1s1rA1 LEU 288 HG -0.08 0.03 -0.18 -0.04 1.64 1.36 1s1rA1 LEU 288 HD13 0.09 0.02 -0.14 -0.04 0.93 0.86 1s1rA1 LEU 288 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1s1rA1 THR 289 H 0.16 0.08 0.14 -0.55 8.28 8.11 1s1rA1 THR 289 HA 0.06 0.26 0.66 -0.75 4.39 4.62 1s1rA1 THR 289 HB 0.06 -0.06 0.19 -0.04 4.32 4.47 1s1rA1 THR 289 HG23 0.11 0.06 0.03 -0.04 1.22 1.38 1s1rA1 ALA 290 H 0.04 0.22 0.17 -0.55 8.40 8.28 1s1rA1 ALA 290 HA 0.04 0.16 0.42 -0.75 4.34 4.21 1s1rA1 ALA 290 HB3 0.03 0.03 0.10 -0.04 1.41 1.54 1s1rA1 GLU 291 H 0.05 0.09 -0.12 -0.55 8.60 8.06 1s1rA1 GLU 291 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1s1rA1 GLU 291 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 1s1rA1 GLU 291 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 1s1rA1 GLU 291 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 1s1rA1 GLU 291 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1s1rA1 ASP 292 H 0.08 0.02 -0.27 -0.55 8.40 7.69 1s1rA1 ASP 292 HA 0.08 0.06 0.41 -0.75 4.63 4.43 1s1rA1 ASP 292 HB2 0.12 0.14 0.11 -0.04 2.71 3.05 1s1rA1 ASP 292 HB3 0.15 0.05 -0.01 -0.04 2.70 2.85 1s1rA1 MET 293 H 0.08 0.55 -0.22 -0.55 8.47 8.34 1s1rA1 MET 293 HA 0.17 0.02 0.34 -0.75 4.52 4.29 1s1rA1 MET 293 HB2 0.07 0.08 0.11 -0.04 2.15 2.37 1s1rA1 MET 293 HB3 0.12 0.00 -0.02 -0.04 2.03 2.08 1s1rA1 MET 293 HG2 0.08 0.00 -0.11 -0.04 2.63 2.56 1s1rA1 MET 293 HG3 0.05 0.04 -0.11 -0.04 2.56 2.50 1s1rA1 MET 293 HE3 -0.05 0.04 -0.07 -0.04 2.10 1.97 1s1rA1 LYS 294 H 0.06 0.47 -0.18 -0.55 8.42 8.21 1s1rA1 LYS 294 HA 0.06 0.03 0.47 -0.75 4.32 4.13 1s1rA1 LYS 294 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 1s1rA1 LYS 294 HB3 0.04 0.07 0.12 -0.04 1.79 1.98 1s1rA1 LYS 294 HG2 0.03 -0.00 -0.17 -0.04 1.46 1.28 1s1rA1 LYS 294 HG3 0.04 -0.01 0.03 -0.04 1.46 1.47 1s1rA1 LYS 294 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1s1rA1 LYS 294 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1s1rA1 LYS 294 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1s1rA1 LYS 294 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1s1rA1 ALA 295 H 0.04 0.48 -0.20 -0.55 8.40 8.17 1s1rA1 ALA 295 HA 0.03 0.02 0.40 -0.75 4.34 4.03 1s1rA1 ALA 295 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1s1rA1 ILE 296 H 0.01 0.43 -0.21 -0.55 8.25 7.93 1s1rA1 ILE 296 HA -0.11 -0.01 0.39 -0.75 4.18 3.69 1s1rA1 ILE 296 HB -0.19 0.12 0.11 -0.04 1.89 1.89 1s1rA1 ILE 296 HG12 -0.11 -0.10 -0.08 -0.04 1.49 1.16 1s1rA1 ILE 296 HG13 -0.02 0.15 0.02 -0.04 1.21 1.31 1s1rA1 ILE 296 HG23 -0.94 -0.02 -0.08 -0.04 0.93 -0.14 1s1rA1 ILE 296 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1s1rA1 ASP 297 H 0.06 0.61 -0.04 -0.55 8.40 8.48 1s1rA1 ASP 297 HA 0.11 -0.04 0.52 -0.75 4.63 4.46 1s1rA1 ASP 297 HB2 0.09 0.13 0.22 -0.04 2.71 3.10 1s1rA1 ASP 297 HB3 0.08 -0.06 0.02 -0.04 2.70 2.69 1s1rA1 GLY 298 H 0.03 0.38 -0.50 -0.55 8.43 7.79 1s1rA1 GLY 298 HA2 0.03 0.00 0.47 -0.51 4.01 4.00 1s1rA1 GLY 298 HA3 0.03 0.01 0.31 -0.51 4.01 3.85 1s1rA1 LEU 299 H 0.03 0.46 -0.41 -0.55 8.37 7.90 1s1rA1 LEU 299 HA 0.09 0.06 0.60 -0.75 4.35 4.35 1s1rA1 LEU 299 HB2 0.07 0.18 0.06 -0.04 1.64 1.91 1s1rA1 LEU 299 HB3 0.33 -0.14 0.01 -0.04 1.64 1.80 1s1rA1 LEU 299 HG 0.02 0.20 0.10 -0.04 1.64 1.92 1s1rA1 LEU 299 HD13 -0.02 -0.06 -0.01 -0.04 0.93 0.80 1s1rA1 LEU 299 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.90 1s1rA1 ASP 300 H 0.08 0.26 -0.23 -0.55 8.40 7.96 1s1rA1 ASP 300 HA 0.15 -0.07 0.38 -0.75 4.63 4.34 1s1rA1 ASP 300 HB2 0.08 0.15 0.20 -0.04 2.71 3.10 1s1rA1 ASP 300 HB3 0.06 0.05 0.12 -0.04 2.70 2.89 1s1rA1 ARG 301 H 0.12 0.20 0.21 -0.55 8.46 8.44 1s1rA1 ARG 301 HA -0.00 0.15 0.68 -0.75 4.34 4.42 1s1rA1 ARG 301 HB2 -0.11 -0.04 0.21 -0.04 1.90 1.92 1s1rA1 ARG 301 HB3 -0.09 0.16 -0.07 -0.04 1.80 1.76 1s1rA1 ARG 301 HG2 -0.08 -0.01 0.18 -0.04 1.67 1.71 1s1rA1 ARG 301 HG3 -0.18 -0.06 0.01 -0.04 1.67 1.40 1s1rA1 ARG 301 HD2 -0.93 -0.07 0.03 -0.04 3.22 2.20 1s1rA1 ARG 301 HD3 -0.36 -0.03 0.04 -0.04 3.22 2.82 1s1rA1 ASN 302 H 0.12 -0.03 0.12 -0.55 8.53 8.19 1s1rA1 ASN 302 HA 0.22 -0.11 0.37 -0.75 4.76 4.50 1s1rA1 ASN 302 HB2 0.04 -0.04 -0.15 -0.04 2.88 2.68 1s1rA1 ASN 302 HB3 -0.04 0.18 0.06 -0.04 2.79 2.95 1s1rA1 ASN 302 HD21 0.04 0.03 0.08 -0.04 7.03 7.14 1s1rA1 ASN 302 HD22 -0.00 0.05 0.07 -0.04 7.74 7.82 1s1rA1 LEU 303 H -0.03 0.51 -0.01 -0.55 8.37 8.29 1s1rA1 LEU 303 HA -0.40 0.19 0.74 -0.75 4.35 4.13 1s1rA1 LEU 303 HB2 -0.19 0.11 -0.06 -0.04 1.64 1.46 1s1rA1 LEU 303 HB3 -0.06 -0.10 0.06 -0.04 1.64 1.50 1s1rA1 LEU 303 HG -0.29 0.05 -0.05 -0.04 1.64 1.32 1s1rA1 LEU 303 HD13 -0.25 -0.01 -0.03 -0.04 0.93 0.60 1s1rA1 LEU 303 HD23 -0.68 -0.01 -0.42 -0.04 0.89 -0.26 1s1rA1 HIS 304 H -0.92 0.30 0.04 -0.55 8.41 7.28 1s1rA1 HIS 304 HA -0.30 0.08 0.92 -0.75 4.63 4.58 1s1rA1 HIS 304 HB2 -0.10 -0.04 0.01 -0.04 3.26 3.10 1s1rA1 HIS 304 HB3 -1.34 -0.02 0.01 -0.04 3.20 1.81 1s1rA1 HIS 304 HD2 -0.82 0.00 -0.03 -0.04 6.97 6.07 1s1rA1 HIS 304 HE1 0.31 -0.06 0.04 -0.04 7.75 7.99 1s1rA1 TYR 305 H 0.30 0.13 0.00 -0.55 8.29 8.18 1s1rA1 TYR 305 HA 0.04 0.12 0.28 -0.75 4.56 4.25 1s1rA1 TYR 305 HB2 0.18 -0.12 0.04 -0.04 3.06 3.12 1s1rA1 TYR 305 HB3 -0.05 -0.05 -0.08 -0.04 2.98 2.76 1s1rA1 TYR 305 HD2 0.03 -0.05 -0.04 -0.04 7.15 7.04 1s1rA1 TYR 305 HE2 -0.35 0.05 -0.05 -0.04 6.85 6.46 1s1rA1 PHE 306 H 0.68 -0.02 -0.18 -0.55 8.34 8.27 1s1rA1 PHE 306 HA 0.49 0.08 0.51 -0.75 4.62 4.94 1s1rA1 PHE 306 HB2 0.38 -0.02 0.08 -0.04 3.15 3.55 1s1rA1 PHE 306 HB3 0.31 0.02 -0.02 -0.04 3.06 3.33 1s1rA1 PHE 306 HD2 0.21 0.01 -0.04 -0.04 7.28 7.42 1s1rA1 PHE 306 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 1s1rA1 PHE 306 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.21 1s1rA1 ASN 307 H 0.46 0.55 0.17 -0.55 8.53 9.16 1s1rA1 ASN 307 HA 0.55 0.03 0.72 -0.75 4.76 5.30 1s1rA1 ASN 307 HB2 0.17 0.25 -0.30 -0.04 2.88 2.96 1s1rA1 ASN 307 HB3 0.14 0.02 0.14 -0.04 2.79 3.06 1s1rA1 ASN 307 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1s1rA1 ASN 307 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.72 1s1rA1 SER 308 H 0.02 0.16 0.13 -0.55 8.46 8.23 1s1rA1 SER 308 HA -0.03 0.27 0.98 -0.75 4.49 4.96 1s1rA1 SER 308 HB2 0.12 0.18 0.04 -0.04 3.95 4.25 1s1rA1 SER 308 HB3 -0.81 -0.10 0.10 -0.04 3.93 3.08 1s1rA1 ASP 309 H -0.07 0.29 0.17 -0.55 8.40 8.24 1s1rA1 ASP 309 HA -0.09 0.07 0.52 -0.75 4.63 4.39 1s1rA1 ASP 309 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 1s1rA1 ASP 309 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 1s1rA1 SER 310 H -0.18 0.09 -0.28 -0.55 8.46 7.54 1s1rA1 SER 310 HA -0.00 0.12 0.26 -0.75 4.49 4.11 1s1rA1 SER 310 HB2 0.11 0.11 0.10 -0.04 3.95 4.23 1s1rA1 SER 310 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 1s1rA1 PHE 311 H -0.69 0.15 -0.27 -0.55 8.34 6.98 1s1rA1 PHE 311 HA 0.06 0.23 0.96 -0.75 4.62 5.12 1s1rA1 PHE 311 HB2 0.04 0.01 0.09 -0.04 3.15 3.25 1s1rA1 PHE 311 HB3 0.04 0.05 0.01 -0.04 3.06 3.12 1s1rA1 PHE 311 HD2 0.07 0.06 -0.15 -0.04 7.28 7.22 1s1rA1 PHE 311 HE2 -0.01 0.04 -0.16 -0.04 7.38 7.22 1s1rA1 PHE 311 HZ 0.33 -0.06 -0.09 -0.04 7.32 7.46 1s1rA1 ALA 312 H -0.22 0.32 0.07 -0.55 8.40 8.02 1s1rA1 ALA 312 HA -1.36 0.05 0.37 -0.75 4.34 2.65 1s1rA1 ALA 312 HB3 -0.19 0.00 0.05 -0.04 1.41 1.23 1s1rA1 SER 313 H -0.08 0.13 -0.31 -0.55 8.46 7.66 1s1rA1 SER 313 HA -0.05 0.20 0.74 -0.75 4.49 4.62 1s1rA1 SER 313 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1s1rA1 SER 313 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 1s1rA1 HIS 314 H 0.08 0.34 -0.31 -0.55 8.41 7.97 1s1rA1 HIS 314 HA -0.08 0.10 0.46 -0.75 4.63 4.36 1s1rA1 HIS 314 HB2 0.06 0.03 0.17 -0.04 3.26 3.48 1s1rA1 HIS 314 HB3 0.04 -0.06 0.07 -0.04 3.20 3.21 1s1rA1 HIS 314 HD2 0.08 0.05 -0.05 -0.04 6.97 7.00 1s1rA1 HIS 314 HE1 -0.05 0.02 0.14 -0.04 7.75 7.82 1s1rA1 PRO 315 HA -0.13 0.13 0.46 -0.51 4.44 4.39 1s1rA1 PRO 315 HB2 -0.25 -0.00 0.03 -0.04 2.28 2.01 1s1rA1 PRO 315 HB3 -0.27 0.02 0.11 -0.04 2.02 1.84 1s1rA1 PRO 315 HG2 -1.26 0.01 0.08 -0.04 2.03 0.82 1s1rA1 PRO 315 HG3 -0.81 0.06 0.12 -0.04 2.03 1.36 1s1rA1 PRO 315 HD2 -1.46 0.06 0.24 -0.04 3.68 2.48 1s1rA1 PRO 315 HD3 -0.90 0.21 0.28 -0.04 3.65 3.19 1s1rA1 ASN 316 H 0.53 0.05 -0.30 -0.55 8.53 8.26 1s1rA1 ASN 316 HA -0.05 0.20 0.72 -0.75 4.76 4.88 1s1rA1 ASN 316 HB2 -0.05 -0.06 -0.09 -0.04 2.88 2.64 1s1rA1 ASN 316 HB3 -0.17 -0.06 0.04 -0.04 2.79 2.56 1s1rA1 ASN 316 HD21 -0.01 -0.07 0.13 -0.04 7.03 7.03 1s1rA1 ASN 316 HD22 -0.03 0.51 0.27 -0.04 7.74 8.44 1s1rA1 TYR 317 H 0.19 0.44 -0.39 -0.55 8.29 7.97 1s1rA1 TYR 317 HA -0.16 -0.03 0.48 -0.75 4.56 4.10 1s1rA1 TYR 317 HB2 0.05 0.11 0.14 -0.04 3.06 3.32 1s1rA1 TYR 317 HB3 -0.00 0.07 0.10 -0.04 2.98 3.11 1s1rA1 TYR 317 HD2 0.01 0.05 0.03 -0.04 7.15 7.19 1s1rA1 TYR 317 HE2 0.19 -0.05 -0.06 -0.04 6.85 6.89 1s1rA1 PRO 318 HA -0.28 0.07 0.44 -0.51 4.44 4.16 1s1rA1 PRO 318 HB2 -0.40 -0.09 -0.06 -0.04 2.28 1.68 1s1rA1 PRO 318 HB3 -0.33 0.06 0.19 -0.04 2.02 1.90 1s1rA1 PRO 318 HG2 -1.41 -0.06 0.07 -0.04 2.03 0.59 1s1rA1 PRO 318 HG3 -0.52 0.16 0.18 -0.04 2.03 1.81 1s1rA1 PRO 318 HD2 -0.67 0.02 0.24 -0.04 3.68 3.23 1s1rA1 PRO 318 HD3 -0.35 0.18 0.31 -0.04 3.65 3.75 1s1rA1 TYR 319 H -1.30 0.09 -0.20 -0.55 8.29 6.32 1s1rA1 TYR 319 HA -0.20 0.10 0.63 -0.75 4.56 4.33 1s1rA1 TYR 319 HB2 -0.71 0.02 -0.03 -0.04 3.06 2.29 1s1rA1 TYR 319 HB3 -0.22 0.03 -0.06 -0.04 2.98 2.70 1s1rA1 TYR 319 HD2 -0.41 0.05 -0.09 -0.04 7.15 6.65 1s1rA1 TYR 319 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.78 1s1rA1 SER 320 H 0.10 0.16 0.11 -0.55 8.46 8.29 1s1rA1 SER 320 HA 0.10 0.17 0.81 -0.75 4.49 4.81 1s1rA1 SER 320 HB2 0.03 0.05 0.02 -0.04 3.95 4.01 1s1rA1 SER 320 HB3 0.05 -0.03 0.20 -0.04 3.93 4.11 1s1rA1 ASP 321 H 0.17 0.22 -0.01 -0.55 8.40 8.23 1s1rA1 ASP 321 HA 0.14 0.22 0.50 -0.75 4.63 4.74 1s1rA1 ASP 321 HB2 0.24 0.05 0.03 -0.04 2.71 2.98 1s1rA1 ASP 321 HB3 0.16 0.02 0.03 -0.04 2.70 2.87