============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 2 1.040 4.793 32.345 63.635 -99.200 -91.000 TRP6 2 1.020 5.902 34.291 64.368 -99.200 -91.000 PHE 4 1.000 10.215 40.070 61.163 -99.200 -91.000 TYR 5 0.840 17.759 37.312 60.155 -99.200 -91.000 PHE 10 1.000 18.991 54.204 59.015 -99.200 -91.000 PHE 11 1.000 9.853 56.470 53.172 -99.200 -91.000 TYR 59 0.840 32.726 57.934 44.471 -99.200 -91.000 PHE 62 1.000 29.050 47.574 35.776 -99.200 -91.000 PHE 71 1.000 23.417 33.088 35.640 -99.200 -91.000 TYR 80 0.840 34.229 47.685 38.939 -99.200 -91.000 PHE 85 1.000 35.603 48.310 44.572 -99.200 -91.000 PHE 87 1.000 30.490 50.885 51.838 -99.200 -91.000 PHE 98 1.000 25.560 44.017 37.983 -99.200 -91.000 TYR 117 0.840 20.972 31.398 40.574 -99.200 -91.000 HIS 124 0.900 33.339 33.534 54.687 -99.200 -91.000 TRP 125 1.040 27.287 38.516 53.087 -99.200 -91.000 TRP6 125 1.020 26.629 36.331 53.715 -99.200 -91.000 TYR 144 0.840 13.900 36.519 48.570 -99.200 -91.000 PHE 160 1.000 17.036 39.476 55.036 -99.200 -91.000 TYR 163 0.840 24.143 50.410 57.833 -99.200 -91.000 PHE 165 1.000 21.319 54.681 54.206 -99.200 -91.000 TYR 170 0.840 17.134 59.863 45.923 -99.200 -91.000 TYR 172 0.840 8.371 62.942 45.000 -99.200 -91.000 HIS 188 0.900 7.482 41.727 45.297 -99.200 -91.000 TYR 193 0.840 -3.665 38.007 53.868 -99.200 -91.000 HIS 213 0.900 -8.620 49.934 46.919 -99.200 -91.000 PHE 230 1.000 11.084 54.763 47.845 -99.200 -91.000 HIS 248 0.900 6.758 38.068 41.941 -99.200 -91.000 TYR 252 0.840 10.871 34.919 37.566 -99.200 -91.000 HIS 262 0.900 9.031 40.888 38.568 -99.200 -91.000 PHE 271 1.000 -7.052 35.934 34.951 -99.200 -91.000 HIS 287 0.900 -13.790 43.997 52.306 -99.200 -91.000 PHE 289 1.000 -5.323 45.286 46.341 -99.200 -91.000 PHE 296 1.000 -6.290 48.745 42.449 -99.200 -91.000 TYR 303 0.840 -5.111 41.920 33.058 -99.200 -91.000 TRP 316 1.040 6.294 31.180 27.710 -99.200 -91.000 TRP6 316 1.020 4.799 32.855 26.995 -99.200 -91.000 HIS 325 0.900 8.934 30.727 42.090 -99.200 -91.000 PHE 333 1.000 -1.551 26.750 41.124 -99.200 -91.000 TYR 342 0.840 1.853 31.514 31.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o2dA1 VAL 1 HA -0.05 -0.12 0.23 -0.75 4.13 3.43 1o2dA1 VAL 1 HB 0.01 -0.01 0.01 -0.04 2.12 2.10 1o2dA1 VAL 1 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 1o2dA1 VAL 1 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.89 1o2dA1 TRP 2 H -0.24 0.09 0.17 -0.55 7.97 7.44 1o2dA1 TRP 2 HA 0.03 0.28 0.54 -0.75 4.62 4.71 1o2dA1 TRP 2 HB2 0.05 0.03 0.16 -0.04 3.23 3.43 1o2dA1 TRP 2 HB3 0.03 0.16 0.12 -0.04 3.23 3.50 1o2dA1 TRP 2 HD1 0.02 0.06 -0.02 -0.04 7.22 7.24 1o2dA1 TRP 2 HE1 0.01 -0.03 0.03 -0.04 10.20 10.16 1o2dA1 TRP 2 HE3 0.10 0.09 -0.54 -0.04 7.59 7.20 1o2dA1 TRP 2 HZ2 0.00 -0.03 0.01 -0.04 7.44 7.39 1o2dA1 TRP 2 HZ3 0.11 -0.02 -0.09 -0.04 7.13 7.08 1o2dA1 TRP 2 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.12 1o2dA1 GLU 3 H 0.39 0.36 0.18 -0.55 8.60 8.98 1o2dA1 GLU 3 HA 0.16 0.08 0.82 -0.75 4.29 4.61 1o2dA1 GLU 3 HB2 0.07 -0.00 -0.12 -0.04 2.09 2.00 1o2dA1 GLU 3 HB3 0.13 0.08 0.03 -0.04 1.99 2.19 1o2dA1 GLU 3 HG2 0.12 -0.01 -0.36 -0.04 2.34 2.06 1o2dA1 GLU 3 HG3 0.06 -0.03 0.00 -0.04 2.34 2.33 1o2dA1 PHE 4 H 0.40 0.19 0.15 -0.55 8.34 8.53 1o2dA1 PHE 4 HA 0.19 0.23 0.79 -0.75 4.62 5.08 1o2dA1 PHE 4 HB2 0.31 -0.03 0.05 -0.04 3.15 3.43 1o2dA1 PHE 4 HB3 0.26 -0.03 0.12 -0.04 3.06 3.36 1o2dA1 PHE 4 HD2 0.05 -0.03 -0.12 -0.04 7.28 7.13 1o2dA1 PHE 4 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 1o2dA1 PHE 4 HZ -0.06 0.04 -0.09 -0.04 7.32 7.17 1o2dA1 TYR 5 H -0.45 0.35 -0.01 -0.55 8.29 7.63 1o2dA1 TYR 5 HA -0.23 0.15 0.50 -0.75 4.56 4.23 1o2dA1 TYR 5 HB2 -0.07 0.01 -0.22 -0.04 3.06 2.73 1o2dA1 TYR 5 HB3 -0.13 0.07 -0.03 -0.04 2.98 2.85 1o2dA1 TYR 5 HD2 -0.05 0.02 0.01 -0.04 7.15 7.09 1o2dA1 TYR 5 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 1o2dA1 PRO 7 HA -0.34 -0.09 0.17 -0.51 4.44 3.66 1o2dA1 PRO 7 HB2 -0.26 -0.00 0.00 -0.04 2.28 1.98 1o2dA1 PRO 7 HB3 -0.54 -0.08 0.05 -0.04 2.02 1.40 1o2dA1 PRO 7 HG2 -0.57 0.12 -0.13 -0.04 2.03 1.41 1o2dA1 PRO 7 HG3 -0.75 -0.00 -0.09 -0.04 2.03 1.15 1o2dA1 PRO 7 HD2 -2.78 0.09 0.11 -0.04 3.68 1.06 1o2dA1 PRO 7 HD3 -2.42 -0.12 -1.12 -0.04 3.65 -0.05 1o2dA1 THR 8 H -0.38 0.12 0.08 -0.55 8.28 7.55 1o2dA1 THR 8 HA -0.15 0.26 0.37 -0.75 4.39 4.12 1o2dA1 THR 8 HB -0.11 -0.13 0.02 -0.04 4.32 4.06 1o2dA1 THR 8 HG23 -0.07 0.02 -0.42 -0.04 1.22 0.71 1o2dA1 ASP 9 H -0.10 0.68 0.29 -0.55 8.40 8.72 1o2dA1 ASP 9 HA -0.21 0.04 0.77 -0.75 4.63 4.47 1o2dA1 ASP 9 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1o2dA1 ASP 9 HB3 0.26 -0.04 0.26 -0.04 2.70 3.15 1o2dA1 VAL 10 H -0.37 0.21 0.13 -0.55 8.24 7.66 1o2dA1 VAL 10 HA -0.24 0.13 0.74 -0.75 4.13 4.01 1o2dA1 VAL 10 HB -0.17 -0.02 0.07 -0.04 2.12 1.96 1o2dA1 VAL 10 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.62 1o2dA1 VAL 10 HG23 -0.11 0.07 -0.21 -0.04 0.95 0.65 1o2dA1 PHE 11 H -0.05 0.69 0.34 -0.55 8.34 8.78 1o2dA1 PHE 11 HA 0.03 0.16 0.93 -0.75 4.62 4.98 1o2dA1 PHE 11 HB2 0.02 -0.04 0.15 -0.04 3.15 3.24 1o2dA1 PHE 11 HB3 0.10 -0.05 -0.02 -0.04 3.06 3.05 1o2dA1 PHE 11 HD2 -0.34 0.04 -0.05 -0.04 7.28 6.90 1o2dA1 PHE 11 HE2 -0.10 0.01 -0.07 -0.04 7.38 7.18 1o2dA1 PHE 11 HZ -0.03 0.00 -0.06 -0.04 7.32 7.19 1o2dA1 PHE 12 H 0.26 0.27 0.15 -0.55 8.34 8.46 1o2dA1 PHE 12 HA 0.05 0.24 1.05 -0.75 4.62 5.21 1o2dA1 PHE 12 HB2 -0.04 0.02 -0.14 -0.04 3.15 2.94 1o2dA1 PHE 12 HB3 0.01 0.00 0.07 -0.04 3.06 3.09 1o2dA1 PHE 12 HD2 -0.07 -0.02 -0.26 -0.04 7.28 6.90 1o2dA1 PHE 12 HE2 -0.05 -0.03 -0.23 -0.04 7.38 7.03 1o2dA1 PHE 12 HZ 0.20 0.13 -0.07 -0.04 7.32 7.54 1o2dA1 GLY 13 H -0.32 0.70 0.38 -0.55 8.43 8.63 1o2dA1 GLY 13 HA2 0.10 -0.01 0.29 -0.51 4.01 3.89 1o2dA1 GLY 13 HA3 0.08 0.19 0.69 -0.51 4.01 4.46 1o2dA1 GLU 14 H 0.01 0.18 0.16 -0.55 8.60 8.39 1o2dA1 GLU 14 HA -0.15 -0.09 0.68 -0.75 4.29 3.98 1o2dA1 GLU 14 HB2 -0.00 0.07 0.12 -0.04 2.09 2.23 1o2dA1 GLU 14 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 1o2dA1 GLU 14 HG2 -0.05 -0.09 0.07 -0.04 2.34 2.23 1o2dA1 GLU 14 HG3 0.03 0.04 0.10 -0.04 2.34 2.47 1o2dA1 LYS 15 H -0.14 0.08 0.20 -0.55 8.42 8.01 1o2dA1 LYS 15 HA -0.07 -0.03 0.33 -0.75 4.32 3.80 1o2dA1 LYS 15 HB2 -0.03 0.23 -0.06 -0.04 1.87 1.97 1o2dA1 LYS 15 HB3 -0.03 -0.04 0.20 -0.04 1.79 1.88 1o2dA1 LYS 15 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 1o2dA1 LYS 15 HG3 -0.03 -0.05 -0.11 -0.04 1.46 1.22 1o2dA1 LYS 15 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.63 1o2dA1 LYS 15 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1o2dA1 LYS 15 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1o2dA1 LYS 15 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1o2dA1 ILE 16 H -0.10 0.21 -0.18 -0.55 8.25 7.64 1o2dA1 ILE 16 HA -0.00 0.13 0.08 -0.75 4.18 3.63 1o2dA1 ILE 16 HB -0.02 0.27 -0.11 -0.04 1.89 2.00 1o2dA1 ILE 16 HG12 0.23 0.10 -0.50 -0.04 1.49 1.28 1o2dA1 ILE 16 HG13 0.23 -0.04 -0.19 -0.04 1.21 1.17 1o2dA1 ILE 16 HG23 0.05 -0.03 -0.34 -0.04 0.93 0.57 1o2dA1 ILE 16 HD13 0.13 0.02 -0.33 -0.04 0.88 0.65 1o2dA1 LEU 17 H -0.06 0.03 -0.25 -0.55 8.37 7.55 1o2dA1 LEU 17 HA -0.37 0.13 0.47 -0.75 4.35 3.82 1o2dA1 LEU 17 HB2 -0.06 -0.07 -0.01 -0.04 1.64 1.46 1o2dA1 LEU 17 HB3 -0.17 0.11 -0.06 -0.04 1.64 1.47 1o2dA1 LEU 17 HG 0.00 -0.09 -0.07 -0.04 1.64 1.44 1o2dA1 LEU 17 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1o2dA1 LEU 17 HD23 -0.45 0.04 -0.09 -0.04 0.89 0.35 1o2dA1 GLU 18 H -0.07 0.02 -0.24 -0.55 8.60 7.76 1o2dA1 GLU 18 HA -0.08 0.09 0.46 -0.75 4.29 4.01 1o2dA1 GLU 18 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.02 1o2dA1 GLU 18 HB3 -0.04 0.15 0.14 -0.04 1.99 2.19 1o2dA1 GLU 18 HG2 -0.03 0.06 -0.32 -0.04 2.34 2.00 1o2dA1 GLU 18 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.25 1o2dA1 LYS 19 H -0.06 0.33 -0.20 -0.55 8.42 7.93 1o2dA1 LYS 19 HA -0.05 0.11 0.34 -0.75 4.32 3.96 1o2dA1 LYS 19 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.79 1o2dA1 LYS 19 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 1o2dA1 LYS 19 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.33 1o2dA1 LYS 19 HG3 -0.03 0.04 0.01 -0.04 1.46 1.45 1o2dA1 LYS 19 HD2 -0.00 0.11 -0.09 -0.04 1.69 1.67 1o2dA1 LYS 19 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1o2dA1 LYS 19 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1o2dA1 LYS 19 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.87 1o2dA1 ARG 20 H -0.13 0.41 -0.08 -0.55 8.46 8.11 1o2dA1 ARG 20 HA -0.21 0.21 0.92 -0.75 4.34 4.51 1o2dA1 ARG 20 HB2 -0.17 0.05 -0.04 -0.04 1.90 1.70 1o2dA1 ARG 20 HB3 -0.95 -0.00 0.04 -0.04 1.80 0.85 1o2dA1 ARG 20 HG2 -0.04 -0.10 -0.44 -0.04 1.67 1.05 1o2dA1 ARG 20 HG3 0.05 -0.03 -0.10 -0.04 1.67 1.55 1o2dA1 ARG 20 HD2 -0.17 -0.02 0.02 -0.04 3.22 3.01 1o2dA1 ARG 20 HD3 -0.09 0.21 0.03 -0.04 3.22 3.34 1o2dA1 GLY 21 H -0.25 0.34 -0.02 -0.55 8.43 7.95 1o2dA1 GLY 21 HA2 -0.85 0.04 0.23 -0.51 4.01 2.91 1o2dA1 GLY 21 HA3 -0.51 0.08 0.38 -0.51 4.01 3.46 1o2dA1 ASN 22 H -0.17 0.17 -0.38 -0.55 8.53 7.60 1o2dA1 ASN 22 HA -0.10 0.08 0.29 -0.75 4.76 4.28 1o2dA1 ASN 22 HB2 -0.09 0.03 -0.04 -0.04 2.88 2.73 1o2dA1 ASN 22 HB3 -0.06 0.02 0.00 -0.04 2.79 2.71 1o2dA1 ASN 22 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.91 1o2dA1 ASN 22 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.61 1o2dA1 ILE 23 H -0.20 0.34 -0.47 -0.55 8.25 7.37 1o2dA1 ILE 23 HA -0.11 0.04 0.40 -0.75 4.18 3.76 1o2dA1 ILE 23 HB -0.23 0.03 0.08 -0.04 1.89 1.73 1o2dA1 ILE 23 HG12 -0.28 -0.00 -0.02 -0.04 1.49 1.15 1o2dA1 ILE 23 HG13 -0.06 -0.03 0.07 -0.04 1.21 1.15 1o2dA1 ILE 23 HG23 -0.57 0.03 -0.11 -0.04 0.93 0.23 1o2dA1 ILE 23 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1o2dA1 ILE 24 H -0.15 0.53 -0.33 -0.55 8.25 7.75 1o2dA1 ILE 24 HA -0.04 0.06 0.30 -0.75 4.18 3.75 1o2dA1 ILE 24 HB -0.21 -0.03 0.00 -0.04 1.89 1.61 1o2dA1 ILE 24 HG12 -0.07 0.25 -0.01 -0.04 1.49 1.62 1o2dA1 ILE 24 HG13 0.04 0.05 -0.33 -0.04 1.21 0.93 1o2dA1 ILE 24 HG23 0.09 0.01 -0.03 -0.04 0.93 0.96 1o2dA1 ILE 24 HD13 0.14 -0.03 -0.17 -0.04 0.88 0.77 1o2dA1 ASP 25 H -0.04 0.52 -0.45 -0.55 8.40 7.87 1o2dA1 ASP 25 HA 0.04 0.15 0.43 -0.75 4.63 4.50 1o2dA1 ASP 25 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 1o2dA1 ASP 25 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1o2dA1 LEU 26 H 0.00 0.48 -0.37 -0.55 8.37 7.93 1o2dA1 LEU 26 HA 0.03 0.04 0.54 -0.75 4.35 4.21 1o2dA1 LEU 26 HB2 0.13 0.11 0.06 -0.04 1.64 1.90 1o2dA1 LEU 26 HB3 0.07 -0.04 0.08 -0.04 1.64 1.71 1o2dA1 LEU 26 HG 0.02 -0.00 0.06 -0.04 1.64 1.68 1o2dA1 LEU 26 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 1o2dA1 LEU 26 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1o2dA1 LEU 27 H -0.07 0.52 -0.35 -0.55 8.37 7.93 1o2dA1 LEU 27 HA -0.01 0.11 0.51 -0.75 4.35 4.21 1o2dA1 LEU 27 HB2 -0.84 0.14 0.01 -0.04 1.64 0.92 1o2dA1 LEU 27 HB3 -0.29 -0.02 -0.02 -0.04 1.64 1.27 1o2dA1 LEU 27 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 1o2dA1 LEU 27 HD13 -0.35 -0.02 -0.11 -0.04 0.93 0.41 1o2dA1 LEU 27 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1o2dA1 GLY 28 H 0.09 0.31 -0.10 -0.55 8.43 8.18 1o2dA1 GLY 28 HA2 0.12 0.04 0.21 -0.51 4.01 3.87 1o2dA1 GLY 28 HA3 0.22 0.09 0.86 -0.51 4.01 4.67 1o2dA1 LYS 29 H 0.14 0.09 0.21 -0.55 8.42 8.32 1o2dA1 LYS 29 HA 0.13 0.28 0.82 -0.75 4.32 4.81 1o2dA1 LYS 29 HB2 0.06 -0.03 0.11 -0.04 1.87 1.97 1o2dA1 LYS 29 HB3 0.06 -0.00 0.20 -0.04 1.79 2.00 1o2dA1 LYS 29 HG2 0.07 -0.04 -0.22 -0.04 1.46 1.23 1o2dA1 LYS 29 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 1o2dA1 LYS 29 HD2 0.08 0.14 0.09 -0.04 1.69 1.95 1o2dA1 LYS 29 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 1o2dA1 LYS 29 HE2 0.03 -0.11 0.06 -0.04 2.99 2.93 1o2dA1 LYS 29 HE3 0.04 -0.08 0.15 -0.04 2.99 3.06 1o2dA1 ARG 30 H 0.13 0.11 0.10 -0.55 8.46 8.25 1o2dA1 ARG 30 HA 0.06 0.33 0.85 -0.75 4.34 4.82 1o2dA1 ARG 30 HB2 0.00 0.01 -0.12 -0.04 1.90 1.75 1o2dA1 ARG 30 HB3 0.01 0.03 0.19 -0.04 1.80 1.98 1o2dA1 ARG 30 HG2 -0.01 -0.07 -0.24 -0.04 1.67 1.31 1o2dA1 ARG 30 HG3 0.05 0.03 -0.13 -0.04 1.67 1.59 1o2dA1 ARG 30 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.02 1o2dA1 ARG 30 HD3 -0.21 0.16 -0.05 -0.04 3.22 3.09 1o2dA1 ALA 31 H 0.04 0.71 0.31 -0.55 8.40 8.91 1o2dA1 ALA 31 HA -0.39 0.25 1.03 -0.75 4.34 4.48 1o2dA1 ALA 31 HB3 -0.76 0.00 -0.19 -0.04 1.41 0.42 1o2dA1 LEU 32 H -0.42 0.59 0.37 -0.55 8.37 8.36 1o2dA1 LEU 32 HA -0.55 0.11 1.00 -0.75 4.35 4.15 1o2dA1 LEU 32 HB2 -2.16 0.01 0.03 -0.04 1.64 -0.52 1o2dA1 LEU 32 HB3 -0.66 0.02 0.15 -0.04 1.64 1.11 1o2dA1 LEU 32 HG -0.42 -0.03 -0.40 -0.04 1.64 0.75 1o2dA1 LEU 32 HD13 -1.00 0.02 -0.08 -0.04 0.93 -0.18 1o2dA1 LEU 32 HD23 -0.53 0.00 -0.13 -0.04 0.89 0.19 1o2dA1 VAL 33 H -0.15 0.70 0.34 -0.55 8.24 8.58 1o2dA1 VAL 33 HA -0.07 0.25 1.00 -0.75 4.13 4.55 1o2dA1 VAL 33 HB -0.04 -0.06 0.17 -0.04 2.12 2.15 1o2dA1 VAL 33 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 1o2dA1 VAL 33 HG23 -0.14 0.01 -0.14 -0.04 0.95 0.64 1o2dA1 VAL 34 H -0.00 0.79 0.41 -0.55 8.24 8.89 1o2dA1 VAL 34 HA 0.10 0.28 1.13 -0.75 4.13 4.89 1o2dA1 VAL 34 HB 0.10 -0.04 0.07 -0.04 2.12 2.21 1o2dA1 VAL 34 HG13 0.10 0.01 -0.20 -0.04 0.97 0.84 1o2dA1 VAL 34 HG23 0.14 0.01 0.02 -0.04 0.95 1.08 1o2dA1 THR 35 H -0.03 0.69 0.45 -0.55 8.28 8.84 1o2dA1 THR 35 HA -0.04 0.16 0.80 -0.75 4.39 4.55 1o2dA1 THR 35 HB -0.04 0.03 -0.32 -0.04 4.32 3.95 1o2dA1 THR 35 HG23 -0.07 0.07 -0.17 -0.04 1.22 1.00 1o2dA1 GLY 36 H -0.06 0.09 0.21 -0.55 8.43 8.13 1o2dA1 GLY 36 HA2 -0.11 0.34 0.65 -0.51 4.01 4.37 1o2dA1 GLY 36 HA3 -0.06 -0.10 0.39 -0.51 4.01 3.72 1o2dA1 LYS 37 H -0.07 0.13 0.14 -0.55 8.42 8.07 1o2dA1 LYS 37 HA -0.11 0.47 0.27 -0.75 4.32 4.19 1o2dA1 LYS 37 HB2 -0.06 -0.10 0.12 -0.04 1.87 1.79 1o2dA1 LYS 37 HB3 -0.06 0.03 0.07 -0.04 1.79 1.79 1o2dA1 LYS 37 HG2 -0.11 0.17 0.11 -0.04 1.46 1.58 1o2dA1 LYS 37 HG3 -0.09 -0.03 -0.00 -0.04 1.46 1.29 1o2dA1 LYS 37 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1o2dA1 LYS 37 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.59 1o2dA1 LYS 37 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.89 1o2dA1 LYS 37 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1o2dA1 SER 38 H -0.05 -0.16 -0.08 -0.55 8.46 7.62 1o2dA1 SER 38 HA -0.04 0.32 1.08 -0.75 4.49 5.10 1o2dA1 SER 38 HB2 -0.03 0.00 -0.19 -0.04 3.95 3.69 1o2dA1 SER 38 HB3 -0.03 0.00 0.03 -0.04 3.93 3.89 1o2dA1 SER 39 H -0.04 0.02 0.11 -0.55 8.46 8.00 1o2dA1 SER 39 HA -0.03 0.17 0.15 -0.75 4.49 4.03 1o2dA1 SER 39 HB2 -0.03 0.14 0.08 -0.04 3.95 4.11 1o2dA1 SER 39 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 1o2dA1 SER 40 H -0.06 0.12 -0.21 -0.55 8.46 7.76 1o2dA1 SER 40 HA -0.13 0.08 0.43 -0.75 4.49 4.12 1o2dA1 SER 40 HB2 -0.13 -0.07 0.05 -0.04 3.95 3.76 1o2dA1 SER 40 HB3 -0.09 0.04 0.01 -0.04 3.93 3.85 1o2dA1 LYS 41 H -0.06 0.40 -0.40 -0.55 8.42 7.80 1o2dA1 LYS 41 HA -0.06 0.01 0.70 -0.75 4.32 4.21 1o2dA1 LYS 41 HB2 -0.04 0.21 0.08 -0.04 1.87 2.09 1o2dA1 LYS 41 HB3 -0.03 0.01 0.10 -0.04 1.79 1.82 1o2dA1 LYS 41 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.29 1o2dA1 LYS 41 HG3 -0.05 -0.08 -0.08 -0.04 1.46 1.21 1o2dA1 LYS 41 HD2 -0.04 0.07 0.08 -0.04 1.69 1.76 1o2dA1 LYS 41 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1o2dA1 LYS 41 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1o2dA1 LYS 41 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 1o2dA1 LYS 42 H -0.05 0.41 -0.22 -0.55 8.42 8.01 1o2dA1 LYS 42 HA -0.02 0.20 0.87 -0.75 4.32 4.61 1o2dA1 LYS 42 HB2 -0.02 0.06 0.09 -0.04 1.87 1.95 1o2dA1 LYS 42 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 1o2dA1 LYS 42 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 1o2dA1 LYS 42 HG3 -0.03 -0.03 -0.21 -0.04 1.46 1.15 1o2dA1 LYS 42 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.47 1o2dA1 LYS 42 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1o2dA1 LYS 42 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1o2dA1 LYS 42 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1o2dA1 ASN 43 H -0.07 0.06 -0.01 -0.55 8.53 7.96 1o2dA1 ASN 43 HA 0.00 0.33 1.02 -0.75 4.76 5.36 1o2dA1 ASN 43 HB2 0.02 0.03 0.30 -0.04 2.88 3.19 1o2dA1 ASN 43 HB3 -0.02 0.08 0.10 -0.04 2.79 2.92 1o2dA1 ASN 43 HD21 -0.11 -0.16 -0.05 -0.04 7.03 6.67 1o2dA1 ASN 43 HD22 -0.04 0.25 0.11 -0.04 7.74 8.02 1o2dA1 GLY 44 H -0.06 0.16 -0.22 -0.55 8.43 7.76 1o2dA1 GLY 44 HA2 -0.04 0.05 0.27 -0.51 4.01 3.79 1o2dA1 GLY 44 HA3 0.02 0.18 0.44 -0.51 4.01 4.14 1o2dA1 SER 45 H -0.35 0.11 -0.30 -0.55 8.46 7.37 1o2dA1 SER 45 HA -0.71 0.07 0.22 -0.75 4.49 3.32 1o2dA1 SER 45 HB2 -0.78 0.06 0.01 -0.04 3.95 3.19 1o2dA1 SER 45 HB3 -1.69 0.08 0.04 -0.04 3.93 2.32 1o2dA1 LEU 46 H -0.18 0.51 0.08 -0.55 8.37 8.22 1o2dA1 LEU 46 HA -0.13 0.09 0.41 -0.75 4.35 3.97 1o2dA1 LEU 46 HB2 -0.10 -0.07 -0.09 -0.04 1.64 1.35 1o2dA1 LEU 46 HB3 -0.08 0.05 -0.07 -0.04 1.64 1.50 1o2dA1 LEU 46 HG -0.06 0.01 -0.19 -0.04 1.64 1.36 1o2dA1 LEU 46 HD13 -0.09 0.00 -0.06 -0.04 0.93 0.75 1o2dA1 LEU 46 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1o2dA1 ASP 47 H -0.09 0.08 -0.34 -0.55 8.40 7.51 1o2dA1 ASP 47 HA -0.04 0.08 0.38 -0.75 4.63 4.29 1o2dA1 ASP 47 HB2 -0.04 0.06 0.06 -0.04 2.71 2.75 1o2dA1 ASP 47 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.63 1o2dA1 ASP 48 H -0.06 0.53 -0.11 -0.55 8.40 8.21 1o2dA1 ASP 48 HA -0.02 0.04 0.47 -0.75 4.63 4.37 1o2dA1 ASP 48 HB2 0.03 0.11 0.14 -0.04 2.71 2.95 1o2dA1 ASP 48 HB3 0.04 -0.10 -0.04 -0.04 2.70 2.55 1o2dA1 LEU 49 H -0.09 0.54 -0.18 -0.55 8.37 8.09 1o2dA1 LEU 49 HA -0.10 0.03 0.47 -0.75 4.35 4.00 1o2dA1 LEU 49 HB2 -0.09 -0.00 0.05 -0.04 1.64 1.55 1o2dA1 LEU 49 HB3 -0.13 0.06 0.12 -0.04 1.64 1.65 1o2dA1 LEU 49 HG -0.21 0.02 -0.30 -0.04 1.64 1.11 1o2dA1 LEU 49 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 1o2dA1 LEU 49 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1o2dA1 LYS 50 H -0.12 0.62 -0.08 -0.55 8.42 8.29 1o2dA1 LYS 50 HA -0.31 0.05 0.41 -0.75 4.32 3.72 1o2dA1 LYS 50 HB2 -0.04 0.07 0.14 -0.04 1.87 1.99 1o2dA1 LYS 50 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 1o2dA1 LYS 50 HG2 -0.11 0.00 -0.03 -0.04 1.46 1.28 1o2dA1 LYS 50 HG3 -0.15 0.00 0.01 -0.04 1.46 1.28 1o2dA1 LYS 50 HD2 0.01 0.00 -0.10 -0.04 1.69 1.57 1o2dA1 LYS 50 HD3 -0.01 -0.04 -0.14 -0.04 1.68 1.45 1o2dA1 LYS 50 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1o2dA1 LYS 50 HE3 0.18 0.02 -0.04 -0.04 2.99 3.10 1o2dA1 LYS 51 H -0.05 0.48 -0.30 -0.55 8.42 7.99 1o2dA1 LYS 51 HA -0.01 0.02 0.38 -0.75 4.32 3.96 1o2dA1 LYS 51 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1o2dA1 LYS 51 HB3 -0.03 0.10 0.15 -0.04 1.79 1.97 1o2dA1 LYS 51 HG2 -0.02 0.01 -0.20 -0.04 1.46 1.21 1o2dA1 LYS 51 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1o2dA1 LYS 51 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1o2dA1 LYS 51 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 1o2dA1 LYS 51 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1o2dA1 LYS 51 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1o2dA1 LEU 52 H -0.07 0.44 -0.25 -0.55 8.37 7.94 1o2dA1 LEU 52 HA -0.06 0.01 0.34 -0.75 4.35 3.88 1o2dA1 LEU 52 HB2 -0.11 -0.07 0.00 -0.04 1.64 1.41 1o2dA1 LEU 52 HB3 -0.11 0.11 0.15 -0.04 1.64 1.76 1o2dA1 LEU 52 HG -0.08 0.05 -0.36 -0.04 1.64 1.22 1o2dA1 LEU 52 HD13 -0.13 0.03 -0.23 -0.04 0.93 0.56 1o2dA1 LEU 52 HD23 -0.26 0.00 -0.06 -0.04 0.89 0.53 1o2dA1 LEU 53 H -0.09 0.58 -0.13 -0.55 8.37 8.18 1o2dA1 LEU 53 HA 0.03 0.03 0.34 -0.75 4.35 4.00 1o2dA1 LEU 53 HB2 -0.21 -0.00 0.05 -0.04 1.64 1.44 1o2dA1 LEU 53 HB3 0.07 0.23 -0.04 -0.04 1.64 1.85 1o2dA1 LEU 53 HG -0.13 0.06 -0.04 -0.04 1.64 1.48 1o2dA1 LEU 53 HD13 -0.51 -0.04 -0.21 -0.04 0.93 0.13 1o2dA1 LEU 53 HD23 0.06 0.00 -0.18 -0.04 0.89 0.73 1o2dA1 ASP 54 H 0.03 0.51 -0.22 -0.55 8.40 8.18 1o2dA1 ASP 54 HA 0.08 0.05 0.54 -0.75 4.63 4.55 1o2dA1 ASP 54 HB2 0.03 0.10 0.17 -0.04 2.71 2.96 1o2dA1 ASP 54 HB3 0.04 -0.06 0.01 -0.04 2.70 2.64 1o2dA1 GLU 55 H 0.00 0.55 -0.13 -0.55 8.60 8.48 1o2dA1 GLU 55 HA 0.01 -0.02 0.34 -0.75 4.29 3.86 1o2dA1 GLU 55 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 1o2dA1 GLU 55 HB3 -0.02 0.08 0.17 -0.04 1.99 2.18 1o2dA1 GLU 55 HG2 -0.02 0.03 -0.21 -0.04 2.34 2.11 1o2dA1 GLU 55 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1o2dA1 THR 56 H 0.01 0.51 -0.21 -0.55 8.28 8.05 1o2dA1 THR 56 HA 0.01 0.05 0.46 -0.75 4.39 4.16 1o2dA1 THR 56 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 1o2dA1 THR 56 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1o2dA1 GLU 57 H 0.04 0.29 -0.65 -0.55 8.60 7.74 1o2dA1 GLU 57 HA 0.05 0.01 0.28 -0.75 4.29 3.88 1o2dA1 GLU 57 HB2 0.03 0.11 -0.09 -0.04 2.09 2.11 1o2dA1 GLU 57 HB3 0.03 -0.11 0.18 -0.04 1.99 2.05 1o2dA1 GLU 57 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1o2dA1 GLU 57 HG3 0.02 0.16 -0.16 -0.04 2.34 2.33 1o2dA1 ILE 58 H 0.10 0.53 -0.05 -0.55 8.25 8.28 1o2dA1 ILE 58 HA 0.11 0.25 0.83 -0.75 4.18 4.61 1o2dA1 ILE 58 HB 0.14 -0.11 0.01 -0.04 1.89 1.89 1o2dA1 ILE 58 HG12 0.17 0.14 -0.02 -0.04 1.49 1.74 1o2dA1 ILE 58 HG13 0.11 0.06 -0.43 -0.04 1.21 0.91 1o2dA1 ILE 58 HG23 0.16 -0.02 -0.43 -0.04 0.93 0.60 1o2dA1 ILE 58 HD13 0.28 -0.05 -0.22 -0.04 0.88 0.85 1o2dA1 SER 59 H 0.07 0.48 0.29 -0.55 8.46 8.75 1o2dA1 SER 59 HA 0.04 0.06 0.60 -0.75 4.49 4.44 1o2dA1 SER 59 HB2 -0.04 -0.06 0.13 -0.04 3.95 3.94 1o2dA1 SER 59 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 1o2dA1 TYR 60 H -0.25 0.22 0.22 -0.55 8.29 7.93 1o2dA1 TYR 60 HA 0.07 0.27 0.87 -0.75 4.56 5.02 1o2dA1 TYR 60 HB2 -0.04 0.03 -0.00 -0.04 3.06 3.00 1o2dA1 TYR 60 HB3 -0.03 0.09 -0.36 -0.04 2.98 2.64 1o2dA1 TYR 60 HD2 -0.00 0.13 -0.33 -0.04 7.15 6.90 1o2dA1 TYR 60 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 1o2dA1 GLU 61 H 0.16 0.45 0.38 -0.55 8.60 9.05 1o2dA1 GLU 61 HA 0.09 0.13 0.65 -0.75 4.29 4.41 1o2dA1 GLU 61 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1o2dA1 GLU 61 HB3 0.18 0.02 0.04 -0.04 1.99 2.19 1o2dA1 GLU 61 HG2 0.29 -0.03 -0.24 -0.04 2.34 2.31 1o2dA1 GLU 61 HG3 0.40 0.03 -0.05 -0.04 2.34 2.68 1o2dA1 ILE 62 H 0.13 0.21 0.12 -0.55 8.25 8.16 1o2dA1 ILE 62 HA 0.04 0.25 0.97 -0.75 4.18 4.69 1o2dA1 ILE 62 HB 0.08 -0.01 0.09 -0.04 1.89 2.01 1o2dA1 ILE 62 HG12 0.05 0.04 -0.14 -0.04 1.49 1.40 1o2dA1 ILE 62 HG13 0.31 -0.05 -0.33 -0.04 1.21 1.10 1o2dA1 ILE 62 HG23 0.00 -0.02 -0.28 -0.04 0.93 0.59 1o2dA1 ILE 62 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.86 1o2dA1 PHE 63 H 0.11 0.87 0.27 -0.55 8.34 9.03 1o2dA1 PHE 63 HA 0.09 0.12 0.83 -0.75 4.62 4.91 1o2dA1 PHE 63 HB2 0.14 0.06 0.03 -0.04 3.15 3.34 1o2dA1 PHE 63 HB3 -0.02 0.03 0.27 -0.04 3.06 3.30 1o2dA1 PHE 63 HD2 0.04 -0.00 -0.00 -0.04 7.28 7.28 1o2dA1 PHE 63 HE2 -0.19 0.03 -0.21 -0.04 7.38 6.96 1o2dA1 PHE 63 HZ 0.09 0.11 -0.13 -0.04 7.32 7.34 1o2dA1 ASP 64 H -0.24 0.26 -0.07 -0.55 8.40 7.81 1o2dA1 ASP 64 HA -0.18 0.22 0.71 -0.75 4.63 4.63 1o2dA1 ASP 64 HB2 -0.11 0.15 0.03 -0.04 2.71 2.75 1o2dA1 ASP 64 HB3 -0.08 -0.06 -0.13 -0.04 2.70 2.39 1o2dA1 GLU 65 H -0.96 0.17 -0.41 -0.55 8.60 6.86 1o2dA1 GLU 65 HA -0.29 0.16 0.77 -0.75 4.29 4.17 1o2dA1 GLU 65 HB2 -1.30 0.02 -0.03 -0.04 2.09 0.74 1o2dA1 GLU 65 HB3 -0.29 0.00 0.12 -0.04 1.99 1.78 1o2dA1 GLU 65 HG2 -0.22 0.05 -0.10 -0.04 2.34 2.03 1o2dA1 GLU 65 HG3 -0.42 -0.14 -0.49 -0.04 2.34 1.26 1o2dA1 VAL 66 H -0.29 0.48 0.03 -0.55 8.24 7.91 1o2dA1 VAL 66 HA -0.24 0.11 0.54 -0.75 4.13 3.78 1o2dA1 VAL 66 HB -0.18 -0.12 -0.28 -0.04 2.12 1.49 1o2dA1 VAL 66 HG13 -0.15 0.02 -0.42 -0.04 0.97 0.38 1o2dA1 VAL 66 HG23 -0.69 0.03 -0.09 -0.04 0.95 0.16 1o2dA1 GLU 67 H -0.00 0.14 0.13 -0.55 8.60 8.32 1o2dA1 GLU 67 HA -0.02 0.05 0.65 -0.75 4.29 4.22 1o2dA1 GLU 67 HB2 0.05 -0.06 0.01 -0.04 2.09 2.06 1o2dA1 GLU 67 HB3 0.02 0.09 0.01 -0.04 1.99 2.08 1o2dA1 GLU 67 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1o2dA1 GLU 67 HG3 -0.00 0.10 -0.08 -0.04 2.34 2.32 1o2dA1 GLU 68 H 0.01 0.10 0.10 -0.55 8.60 8.26 1o2dA1 GLU 68 HA 0.02 -0.06 0.47 -0.75 4.29 3.97 1o2dA1 GLU 68 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 1o2dA1 GLU 68 HB3 0.02 0.03 -0.06 -0.04 1.99 1.95 1o2dA1 GLU 68 HG2 0.02 -0.08 0.06 -0.04 2.34 2.30 1o2dA1 GLU 68 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 1o2dA1 ASN 69 H 0.04 -0.01 0.12 -0.55 8.53 8.14 1o2dA1 ASN 69 HA 0.03 0.04 0.29 -0.75 4.76 4.37 1o2dA1 ASN 69 HB2 0.02 0.19 0.04 -0.04 2.88 3.09 1o2dA1 ASN 69 HB3 0.00 0.00 0.03 -0.04 2.79 2.79 1o2dA1 ASN 69 HD21 0.03 -0.04 -0.16 -0.04 7.03 6.82 1o2dA1 ASN 69 HD22 0.02 0.11 -0.29 -0.04 7.74 7.54 1o2dA1 PRO 70 HA 0.13 -0.04 0.13 -0.51 4.44 4.16 1o2dA1 PRO 70 HB2 0.35 0.04 -0.07 -0.04 2.28 2.56 1o2dA1 PRO 70 HB3 0.28 -0.02 0.02 -0.04 2.02 2.26 1o2dA1 PRO 70 HG2 0.16 0.10 0.05 -0.04 2.03 2.31 1o2dA1 PRO 70 HG3 0.23 0.14 0.03 -0.04 2.03 2.39 1o2dA1 PRO 70 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 1o2dA1 PRO 70 HD3 0.09 0.04 0.13 -0.04 3.65 3.87 1o2dA1 SER 71 H 0.15 0.04 0.18 -0.55 8.46 8.28 1o2dA1 SER 71 HA 0.13 0.24 0.88 -0.75 4.49 4.98 1o2dA1 SER 71 HB2 0.07 0.03 0.14 -0.04 3.95 4.15 1o2dA1 SER 71 HB3 0.07 0.14 0.12 -0.04 3.93 4.22 1o2dA1 PHE 72 H 0.34 0.64 0.23 -0.55 8.34 9.00 1o2dA1 PHE 72 HA 0.01 0.08 0.41 -0.75 4.62 4.37 1o2dA1 PHE 72 HB2 0.01 -0.02 0.15 -0.04 3.15 3.24 1o2dA1 PHE 72 HB3 0.01 -0.00 -0.00 -0.04 3.06 3.02 1o2dA1 PHE 72 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 1o2dA1 PHE 72 HE2 -0.00 0.03 -0.16 -0.04 7.38 7.21 1o2dA1 PHE 72 HZ -0.38 0.08 -0.11 -0.04 7.32 6.87 1o2dA1 ASP 73 H 0.16 0.08 -0.19 -0.55 8.40 7.90 1o2dA1 ASP 73 HA 0.10 0.11 0.36 -0.75 4.63 4.45 1o2dA1 ASP 73 HB2 0.09 -0.06 0.07 -0.04 2.71 2.77 1o2dA1 ASP 73 HB3 0.09 0.06 -0.12 -0.04 2.70 2.69 1o2dA1 ASN 74 H 0.16 -0.01 -0.25 -0.55 8.53 7.89 1o2dA1 ASN 74 HA 0.23 0.07 0.47 -0.75 4.76 4.77 1o2dA1 ASN 74 HB2 0.18 -0.07 0.14 -0.04 2.88 3.08 1o2dA1 ASN 74 HB3 0.30 0.08 0.14 -0.04 2.79 3.26 1o2dA1 ASN 74 HD21 0.20 0.31 0.07 -0.04 7.03 7.57 1o2dA1 ASN 74 HD22 0.29 0.02 0.10 -0.04 7.74 8.12 1o2dA1 VAL 75 H 0.11 0.40 -0.28 -0.55 8.24 7.92 1o2dA1 VAL 75 HA -0.51 -0.00 0.17 -0.75 4.13 3.03 1o2dA1 VAL 75 HB -0.14 0.16 0.13 -0.04 2.12 2.23 1o2dA1 VAL 75 HG13 -0.35 -0.01 -0.01 -0.04 0.97 0.55 1o2dA1 VAL 75 HG23 -0.38 0.02 -0.10 -0.04 0.95 0.45 1o2dA1 LYS 77 HA 0.05 -0.09 0.31 -0.75 4.32 3.84 1o2dA1 LYS 77 HB2 0.13 0.01 0.13 -0.04 1.87 2.10 1o2dA1 LYS 77 HB3 0.23 0.19 0.10 -0.04 1.79 2.27 1o2dA1 LYS 77 HG2 0.29 -0.02 -0.20 -0.04 1.46 1.49 1o2dA1 LYS 77 HG3 0.12 -0.04 0.03 -0.04 1.46 1.53 1o2dA1 LYS 77 HD2 0.11 -0.03 0.00 -0.04 1.69 1.74 1o2dA1 LYS 77 HD3 0.21 0.01 0.01 -0.04 1.68 1.87 1o2dA1 LYS 77 HE2 0.22 -0.01 -0.05 -0.04 2.99 3.11 1o2dA1 LYS 77 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.01 1o2dA1 ALA 78 H 0.00 0.45 -0.84 -0.55 8.40 7.47 1o2dA1 ALA 78 HA -0.29 0.04 0.62 -0.75 4.34 3.96 1o2dA1 ALA 78 HB3 -0.51 0.01 0.03 -0.04 1.41 0.90 1o2dA1 VAL 79 H -0.08 0.60 0.31 -0.55 8.24 8.52 1o2dA1 VAL 79 HA 0.02 0.05 0.26 -0.75 4.13 3.70 1o2dA1 VAL 79 HB -0.06 -0.01 0.04 -0.04 2.12 2.06 1o2dA1 VAL 79 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.76 1o2dA1 VAL 79 HG23 -0.12 0.04 -0.00 -0.04 0.95 0.82 1o2dA1 GLU 80 H -0.03 0.13 -0.24 -0.55 8.60 7.92 1o2dA1 GLU 80 HA -0.01 0.08 0.43 -0.75 4.29 4.03 1o2dA1 GLU 80 HB2 -0.02 0.08 -0.05 -0.04 2.09 2.06 1o2dA1 GLU 80 HB3 -0.02 -0.00 -0.09 -0.04 1.99 1.84 1o2dA1 GLU 80 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1o2dA1 GLU 80 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.21 1o2dA1 ARG 81 H -0.12 0.28 -0.38 -0.55 8.46 7.69 1o2dA1 ARG 81 HA -0.17 0.02 0.55 -0.75 4.34 3.98 1o2dA1 ARG 81 HB2 -0.18 0.06 0.16 -0.04 1.90 1.90 1o2dA1 ARG 81 HB3 -0.58 0.09 0.19 -0.04 1.80 1.45 1o2dA1 ARG 81 HG2 -1.05 -0.01 -0.10 -0.04 1.67 0.47 1o2dA1 ARG 81 HG3 -0.26 -0.04 0.08 -0.04 1.67 1.41 1o2dA1 ARG 81 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1o2dA1 ARG 81 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1o2dA1 TYR 82 H -0.04 0.37 -0.28 -0.55 8.29 7.79 1o2dA1 TYR 82 HA 0.15 0.12 0.71 -0.75 4.56 4.78 1o2dA1 TYR 82 HB2 0.02 0.10 -0.03 -0.04 3.06 3.12 1o2dA1 TYR 82 HB3 0.31 -0.06 0.02 -0.04 2.98 3.21 1o2dA1 TYR 82 HD2 0.08 0.05 -0.08 -0.04 7.15 7.17 1o2dA1 TYR 82 HE2 0.05 -0.05 -0.07 -0.04 6.85 6.74 1o2dA1 ARG 83 H 0.08 0.50 0.08 -0.55 8.46 8.56 1o2dA1 ARG 83 HA 0.11 0.11 0.50 -0.75 4.34 4.31 1o2dA1 ARG 83 HB2 0.03 0.03 0.11 -0.04 1.90 2.03 1o2dA1 ARG 83 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1o2dA1 ARG 83 HG2 0.05 0.10 0.09 -0.04 1.67 1.86 1o2dA1 ARG 83 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.58 1o2dA1 ARG 83 HD2 0.01 -0.10 -0.07 -0.04 3.22 3.02 1o2dA1 ARG 83 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1o2dA1 ASN 84 H 0.06 0.09 -0.36 -0.55 8.53 7.77 1o2dA1 ASN 84 HA 0.01 0.21 0.81 -0.75 4.76 5.03 1o2dA1 ASN 84 HB2 0.01 0.03 0.01 -0.04 2.88 2.90 1o2dA1 ASN 84 HB3 0.00 -0.05 0.15 -0.04 2.79 2.86 1o2dA1 ASN 84 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.94 1o2dA1 ASN 84 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 1o2dA1 ASP 85 H 0.06 0.32 -0.51 -0.55 8.40 7.73 1o2dA1 ASP 85 HA -0.12 0.10 0.67 -0.75 4.63 4.53 1o2dA1 ASP 85 HB2 0.07 -0.02 -0.02 -0.04 2.71 2.70 1o2dA1 ASP 85 HB3 -0.45 0.06 -0.01 -0.04 2.70 2.26 1o2dA1 SER 86 H -0.52 0.09 -0.09 -0.55 8.46 7.40 1o2dA1 SER 86 HA -0.09 0.25 0.72 -0.75 4.49 4.61 1o2dA1 SER 86 HB2 -0.09 0.05 -0.23 -0.04 3.95 3.63 1o2dA1 SER 86 HB3 -0.13 -0.08 0.11 -0.04 3.93 3.79 1o2dA1 PHE 87 H 0.00 0.23 -0.05 -0.55 8.34 7.97 1o2dA1 PHE 87 HA -0.03 0.07 0.64 -0.75 4.62 4.55 1o2dA1 PHE 87 HB2 -0.02 0.06 -0.04 -0.04 3.15 3.11 1o2dA1 PHE 87 HB3 -0.08 0.07 -0.03 -0.04 3.06 2.98 1o2dA1 PHE 87 HD2 -0.05 0.06 -0.31 -0.04 7.28 6.95 1o2dA1 PHE 87 HE2 0.02 0.03 -0.11 -0.04 7.38 7.29 1o2dA1 PHE 87 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 1o2dA1 ASP 88 H 0.13 0.58 0.36 -0.55 8.40 8.92 1o2dA1 ASP 88 HA 0.15 0.14 0.80 -0.75 4.63 4.96 1o2dA1 ASP 88 HB2 0.32 -0.05 0.14 -0.04 2.71 3.08 1o2dA1 ASP 88 HB3 0.24 0.30 0.25 -0.04 2.70 3.44 1o2dA1 PHE 89 H 0.03 0.21 0.25 -0.55 8.34 8.28 1o2dA1 PHE 89 HA 0.10 0.22 0.52 -0.75 4.62 4.70 1o2dA1 PHE 89 HB2 0.10 0.09 0.04 -0.04 3.15 3.33 1o2dA1 PHE 89 HB3 0.10 0.17 -0.13 -0.04 3.06 3.16 1o2dA1 PHE 89 HD2 0.10 0.04 -0.42 -0.04 7.28 6.96 1o2dA1 PHE 89 HE2 0.08 0.00 -0.34 -0.04 7.38 7.09 1o2dA1 PHE 89 HZ 0.06 -0.01 -0.25 -0.04 7.32 7.08 1o2dA1 VAL 90 H 0.25 0.69 0.31 -0.55 8.24 8.95 1o2dA1 VAL 90 HA -0.12 0.17 1.03 -0.75 4.13 4.46 1o2dA1 VAL 90 HB 0.06 0.04 0.06 -0.04 2.12 2.24 1o2dA1 VAL 90 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.78 1o2dA1 VAL 90 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.65 1o2dA1 VAL 91 H -0.04 0.77 0.39 -0.55 8.24 8.80 1o2dA1 VAL 91 HA 0.15 0.33 1.08 -0.75 4.13 4.93 1o2dA1 VAL 91 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 1o2dA1 VAL 91 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.75 1o2dA1 VAL 91 HG23 0.19 0.01 -0.21 -0.04 0.95 0.89 1o2dA1 GLY 92 H 0.09 0.67 0.33 -0.55 8.43 8.98 1o2dA1 GLY 92 HA2 0.05 0.20 1.01 -0.51 4.01 4.76 1o2dA1 GLY 92 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 1o2dA1 LEU 93 H 0.02 0.68 0.32 -0.55 8.37 8.85 1o2dA1 LEU 93 HA 0.04 0.29 0.98 -0.75 4.35 4.91 1o2dA1 LEU 93 HB2 -0.01 0.05 -0.14 -0.04 1.64 1.49 1o2dA1 LEU 93 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 1o2dA1 LEU 93 HG -0.07 -0.11 -0.27 -0.04 1.64 1.14 1o2dA1 LEU 93 HD13 -0.09 0.04 -0.03 -0.04 0.93 0.82 1o2dA1 LEU 93 HD23 -0.10 -0.03 -0.17 -0.04 0.89 0.55 1o2dA1 GLY 94 H 0.05 0.66 0.29 -0.55 8.43 8.89 1o2dA1 GLY 94 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1o2dA1 GLY 94 HA3 0.01 0.05 0.91 -0.51 4.01 4.46 1o2dA1 GLY 95 H 0.03 0.08 0.12 -0.55 8.43 8.12 1o2dA1 GLY 95 HA2 0.09 0.04 0.64 -0.51 4.01 4.27 1o2dA1 GLY 95 HA3 0.06 0.00 0.40 -0.51 4.01 3.97 1o2dA1 GLY 96 H 0.09 0.07 0.15 -0.55 8.43 8.19 1o2dA1 GLY 96 HA2 0.08 0.14 0.36 -0.51 4.01 4.08 1o2dA1 GLY 96 HA3 0.09 0.02 0.33 -0.51 4.01 3.94 1o2dA1 SER 97 H 0.06 -0.11 -0.27 -0.55 8.46 7.58 1o2dA1 SER 97 HA 0.08 0.15 0.47 -0.75 4.49 4.42 1o2dA1 SER 97 HB2 0.03 -0.09 0.00 -0.04 3.95 3.85 1o2dA1 SER 97 HB3 0.05 0.25 -0.07 -0.04 3.93 4.12 1o2dA1 PRO 98 HA 0.05 0.08 0.30 -0.51 4.44 4.36 1o2dA1 PRO 98 HB2 0.02 0.14 -0.08 -0.04 2.28 2.32 1o2dA1 PRO 98 HB3 -0.04 -0.08 -0.18 -0.04 2.02 1.68 1o2dA1 PRO 98 HG2 0.03 0.14 -0.28 -0.04 2.03 1.88 1o2dA1 PRO 98 HG3 -0.01 -0.14 0.07 -0.04 2.03 1.91 1o2dA1 PRO 98 HD2 0.04 -0.14 -0.20 -0.04 3.68 3.33 1o2dA1 PRO 98 HD3 0.00 0.07 -0.08 -0.04 3.65 3.59 1o2dA1 ASP 100 HA 0.01 0.07 0.36 -0.75 4.63 4.32 1o2dA1 ASP 100 HB2 0.08 0.13 0.18 -0.04 2.71 3.05 1o2dA1 ASP 100 HB3 0.04 -0.13 -0.02 -0.04 2.70 2.55 1o2dA1 PHE 101 H 0.22 0.59 -0.71 -0.55 8.34 7.89 1o2dA1 PHE 101 HA -0.00 -0.03 0.39 -0.75 4.62 4.23 1o2dA1 PHE 101 HB2 0.04 0.17 0.04 -0.04 3.15 3.36 1o2dA1 PHE 101 HB3 0.04 0.07 0.03 -0.04 3.06 3.16 1o2dA1 PHE 101 HD2 0.03 0.03 -0.20 -0.04 7.28 7.10 1o2dA1 PHE 101 HE2 -0.10 -0.06 -0.27 -0.04 7.38 6.91 1o2dA1 PHE 101 HZ -0.12 0.18 -0.20 -0.04 7.32 7.14 1o2dA1 ALA 102 H 0.17 0.58 0.18 -0.55 8.40 8.78 1o2dA1 ALA 102 HA 0.09 -0.01 0.31 -0.75 4.34 3.98 1o2dA1 ALA 102 HB3 0.07 0.01 -0.07 -0.04 1.41 1.38 1o2dA1 LYS 103 H -0.01 0.19 -0.35 -0.55 8.42 7.70 1o2dA1 LYS 103 HA -0.07 0.09 0.31 -0.75 4.32 3.89 1o2dA1 LYS 103 HB2 -0.10 0.11 0.02 -0.04 1.87 1.87 1o2dA1 LYS 103 HB3 -0.17 0.02 -0.10 -0.04 1.79 1.49 1o2dA1 LYS 103 HG2 -0.11 0.02 -0.09 -0.04 1.46 1.24 1o2dA1 LYS 103 HG3 -0.05 -0.13 -0.06 -0.04 1.46 1.19 1o2dA1 LYS 103 HD2 -0.12 0.07 -0.21 -0.04 1.69 1.39 1o2dA1 LYS 103 HD3 -0.21 0.03 -0.17 -0.04 1.68 1.29 1o2dA1 LYS 103 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 1o2dA1 LYS 103 HE3 -0.04 -0.17 -0.04 -0.04 2.99 2.70 1o2dA1 ALA 104 H -0.11 0.44 -0.17 -0.55 8.40 8.02 1o2dA1 ALA 104 HA -0.16 0.07 0.42 -0.75 4.34 3.92 1o2dA1 ALA 104 HB3 -0.23 0.00 0.04 -0.04 1.41 1.17 1o2dA1 VAL 105 H -0.19 0.61 -0.12 -0.55 8.24 8.00 1o2dA1 VAL 105 HA -0.14 -0.02 0.42 -0.75 4.13 3.63 1o2dA1 VAL 105 HB -0.08 0.11 0.05 -0.04 2.12 2.15 1o2dA1 VAL 105 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.63 1o2dA1 VAL 105 HG23 -0.34 -0.01 -0.03 -0.04 0.95 0.53 1o2dA1 ALA 106 H -0.03 0.57 -0.27 -0.55 8.40 8.12 1o2dA1 ALA 106 HA 0.06 -0.02 0.32 -0.75 4.34 3.94 1o2dA1 ALA 106 HB3 0.07 0.08 0.02 -0.04 1.41 1.54 1o2dA1 VAL 107 H -0.01 0.37 -0.33 -0.55 8.24 7.73 1o2dA1 VAL 107 HA 0.20 0.12 0.71 -0.75 4.13 4.40 1o2dA1 VAL 107 HB -0.04 0.06 0.16 -0.04 2.12 2.26 1o2dA1 VAL 107 HG13 0.07 0.02 -0.05 -0.04 0.97 0.97 1o2dA1 VAL 107 HG23 -0.04 0.06 0.01 -0.04 0.95 0.94 1o2dA1 LEU 108 H -0.03 0.47 -0.02 -0.55 8.37 8.24 1o2dA1 LEU 108 HA 0.00 0.10 0.18 -0.75 4.35 3.88 1o2dA1 LEU 108 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.57 1o2dA1 LEU 108 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.52 1o2dA1 LEU 108 HG -0.09 0.16 0.02 -0.04 1.64 1.69 1o2dA1 LEU 108 HD13 -0.15 -0.05 -0.13 -0.04 0.93 0.55 1o2dA1 LEU 108 HD23 -0.05 0.04 -0.26 -0.04 0.89 0.57 1o2dA1 LEU 109 H 0.03 0.63 -0.22 -0.55 8.37 8.26 1o2dA1 LEU 109 HA 0.06 0.03 0.43 -0.75 4.35 4.11 1o2dA1 LEU 109 HB2 0.08 0.06 -0.05 -0.04 1.64 1.69 1o2dA1 LEU 109 HB3 0.13 -0.01 -0.06 -0.04 1.64 1.66 1o2dA1 LEU 109 HG 0.02 0.12 -0.05 -0.04 1.64 1.69 1o2dA1 LEU 109 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.75 1o2dA1 LEU 109 HD23 0.13 0.00 -0.24 -0.04 0.89 0.74 1o2dA1 LYS 110 H 0.08 0.27 -0.45 -0.55 8.42 7.76 1o2dA1 LYS 110 HA 0.05 0.11 0.66 -0.75 4.32 4.38 1o2dA1 LYS 110 HB2 0.10 -0.03 -0.02 -0.04 1.87 1.88 1o2dA1 LYS 110 HB3 0.12 0.20 0.05 -0.04 1.79 2.11 1o2dA1 LYS 110 HG2 0.04 -0.08 -0.31 -0.04 1.46 1.07 1o2dA1 LYS 110 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.10 1o2dA1 LYS 110 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1o2dA1 LYS 110 HD3 0.02 0.05 -0.09 -0.04 1.68 1.62 1o2dA1 LYS 110 HE2 -0.18 -0.06 -0.05 -0.04 2.99 2.65 1o2dA1 LYS 110 HE3 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1o2dA1 GLU 111 H 0.07 0.68 0.03 -0.55 8.60 8.83 1o2dA1 GLU 111 HA 0.05 0.02 0.69 -0.75 4.29 4.30 1o2dA1 GLU 111 HB2 0.06 0.08 0.16 -0.04 2.09 2.35 1o2dA1 GLU 111 HB3 0.05 -0.13 0.13 -0.04 1.99 2.00 1o2dA1 GLU 111 HG2 0.12 -0.01 -0.06 -0.04 2.34 2.36 1o2dA1 GLU 111 HG3 0.12 0.09 0.14 -0.04 2.34 2.65 1o2dA1 LYS 112 H 0.02 0.24 -0.02 -0.55 8.42 8.11 1o2dA1 LYS 112 HA 0.02 0.29 0.18 -0.75 4.32 4.05 1o2dA1 LYS 112 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 1o2dA1 LYS 112 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1o2dA1 LYS 112 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 1o2dA1 LYS 112 HG3 0.03 0.14 -0.20 -0.04 1.46 1.39 1o2dA1 LYS 112 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1o2dA1 LYS 112 HD3 0.01 -0.12 0.03 -0.04 1.68 1.56 1o2dA1 LYS 112 HE2 0.04 0.18 0.14 -0.04 2.99 3.31 1o2dA1 LYS 112 HE3 0.02 -0.07 0.10 -0.04 2.99 2.99 1o2dA1 ASP 113 H 0.02 0.03 -0.30 -0.55 8.40 7.60 1o2dA1 ASP 113 HA 0.01 0.18 0.78 -0.75 4.63 4.85 1o2dA1 ASP 113 HB2 0.02 0.01 -0.01 -0.04 2.71 2.68 1o2dA1 ASP 113 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1o2dA1 LEU 114 H 0.01 0.47 -0.22 -0.55 8.37 8.09 1o2dA1 LEU 114 HA 0.01 0.00 0.68 -0.75 4.35 4.29 1o2dA1 LEU 114 HB2 0.00 0.18 0.04 -0.04 1.64 1.83 1o2dA1 LEU 114 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 1o2dA1 LEU 114 HG 0.03 -0.07 -0.02 -0.04 1.64 1.54 1o2dA1 LEU 114 HD13 0.03 0.07 -0.10 -0.04 0.93 0.90 1o2dA1 LEU 114 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1o2dA1 SER 115 H 0.00 0.03 0.15 -0.55 8.46 8.10 1o2dA1 SER 115 HA -0.02 0.26 0.75 -0.75 4.49 4.73 1o2dA1 SER 115 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 1o2dA1 SER 115 HB3 0.01 0.14 0.07 -0.04 3.93 4.11 1o2dA1 VAL 116 H -0.08 0.18 0.11 -0.55 8.24 7.90 1o2dA1 VAL 116 HA -0.21 0.20 0.46 -0.75 4.13 3.83 1o2dA1 VAL 116 HB -0.44 -0.08 0.10 -0.04 2.12 1.66 1o2dA1 VAL 116 HG13 -0.91 0.01 -0.07 -0.04 0.97 -0.04 1o2dA1 VAL 116 HG23 -0.17 0.06 0.06 -0.04 0.95 0.85 1o2dA1 GLU 117 H -0.02 0.07 -0.10 -0.55 8.60 8.00 1o2dA1 GLU 117 HA 0.16 0.10 0.32 -0.75 4.29 4.12 1o2dA1 GLU 117 HB2 0.19 -0.02 0.08 -0.04 2.09 2.30 1o2dA1 GLU 117 HB3 0.08 -0.01 0.02 -0.04 1.99 2.04 1o2dA1 GLU 117 HG2 0.08 0.01 -0.03 -0.04 2.34 2.36 1o2dA1 GLU 117 HG3 0.09 0.04 -0.15 -0.04 2.34 2.27 1o2dA1 ASP 118 H 0.02 0.07 -0.52 -0.55 8.40 7.41 1o2dA1 ASP 118 HA 0.05 0.02 0.35 -0.75 4.63 4.30 1o2dA1 ASP 118 HB2 0.00 0.26 0.06 -0.04 2.71 2.99 1o2dA1 ASP 118 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 1o2dA1 LEU 119 H -0.02 0.38 -0.44 -0.55 8.37 7.74 1o2dA1 LEU 119 HA -0.10 0.10 0.38 -0.75 4.35 3.98 1o2dA1 LEU 119 HB2 -0.26 0.10 0.01 -0.04 1.64 1.45 1o2dA1 LEU 119 HB3 -0.32 -0.02 -0.03 -0.04 1.64 1.23 1o2dA1 LEU 119 HG -0.13 0.03 0.07 -0.04 1.64 1.56 1o2dA1 LEU 119 HD13 -0.22 -0.02 -0.01 -0.04 0.93 0.65 1o2dA1 LEU 119 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.71 1o2dA1 TYR 120 H 0.21 0.37 -0.45 -0.55 8.29 7.87 1o2dA1 TYR 120 HA -0.01 0.10 0.57 -0.75 4.56 4.47 1o2dA1 TYR 120 HB2 0.03 0.15 0.08 -0.04 3.06 3.28 1o2dA1 TYR 120 HB3 0.03 -0.05 0.10 -0.04 2.98 3.02 1o2dA1 TYR 120 HD2 0.00 0.09 -0.02 -0.04 7.15 7.18 1o2dA1 TYR 120 HE2 -0.08 -0.05 -0.47 -0.04 6.85 6.21 1o2dA1 ASP 121 H 0.06 0.44 -0.34 -0.55 8.40 8.01 1o2dA1 ASP 121 HA 0.05 0.09 0.85 -0.75 4.63 4.86 1o2dA1 ASP 121 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 1o2dA1 ASP 121 HB3 0.04 0.12 0.23 -0.04 2.70 3.05 1o2dA1 ARG 122 H 0.01 0.19 0.07 -0.55 8.46 8.18 1o2dA1 ARG 122 HA -0.02 0.21 0.32 -0.75 4.34 4.10 1o2dA1 GLU 123 H 0.01 -0.00 -0.23 -0.55 8.60 7.83 1o2dA1 GLU 123 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1o2dA1 LYS 124 H 0.02 0.41 -0.33 -0.55 8.42 7.97 1o2dA1 LYS 124 HA 0.02 0.04 0.47 -0.75 4.32 4.10 1o2dA1 LYS 124 HB2 0.02 0.33 0.13 -0.04 1.87 2.30 1o2dA1 LYS 124 HB3 0.02 -0.08 0.03 -0.04 1.79 1.73 1o2dA1 LYS 124 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.36 1o2dA1 LYS 124 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 1o2dA1 LYS 124 HD2 0.02 -0.04 0.04 -0.04 1.69 1.68 1o2dA1 LYS 124 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1o2dA1 LYS 124 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1o2dA1 LYS 124 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1o2dA1 VAL 125 H 0.03 0.30 -0.26 -0.55 8.24 7.75 1o2dA1 VAL 125 HA 0.09 0.01 0.62 -0.75 4.13 4.11 1o2dA1 VAL 125 HB 0.01 0.11 0.21 -0.04 2.12 2.41 1o2dA1 VAL 125 HG13 0.05 0.00 -0.06 -0.04 0.97 0.92 1o2dA1 VAL 125 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 1o2dA1 LYS 126 H 0.06 0.17 0.10 -0.55 8.42 8.20 1o2dA1 LYS 126 HA -0.02 0.19 0.77 -0.75 4.32 4.51 1o2dA1 HIS 127 H 0.11 0.09 0.16 -0.55 8.41 8.23 1o2dA1 HIS 127 HA -0.64 0.23 0.86 -0.75 4.63 4.32 1o2dA1 HIS 127 HB2 -0.05 -0.05 -0.02 -0.04 3.26 3.11 1o2dA1 HIS 127 HB3 -0.16 0.05 -0.02 -0.04 3.20 3.02 1o2dA1 HIS 127 HD2 -0.30 0.06 -0.01 -0.04 6.97 6.68 1o2dA1 HIS 127 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.57 1o2dA1 TRP 128 H -0.41 0.31 0.18 -0.55 7.97 7.50 1o2dA1 TRP 128 HA 0.04 0.11 0.67 -0.75 4.62 4.69 1o2dA1 TRP 128 HB2 0.01 0.10 -0.19 -0.04 3.23 3.11 1o2dA1 TRP 128 HB3 0.01 0.02 -0.21 -0.04 3.23 3.01 1o2dA1 TRP 128 HD1 0.02 0.12 -0.52 -0.04 7.22 6.80 1o2dA1 TRP 128 HE1 0.02 0.01 -0.13 -0.04 10.20 10.06 1o2dA1 TRP 128 HE3 -0.01 -0.01 -0.65 -0.04 7.59 6.88 1o2dA1 TRP 128 HZ2 0.03 -0.01 -0.11 -0.04 7.44 7.31 1o2dA1 TRP 128 HZ3 -0.06 0.14 -0.35 -0.04 7.13 6.82 1o2dA1 TRP 128 HH2 -0.01 -0.02 -0.08 -0.04 7.19 7.03 1o2dA1 LEU 129 H 0.23 0.53 0.19 -0.55 8.37 8.77 1o2dA1 LEU 129 HA 0.14 0.15 0.76 -0.75 4.35 4.65 1o2dA1 LEU 129 HB2 0.16 -0.13 0.06 -0.04 1.64 1.69 1o2dA1 LEU 129 HB3 0.18 0.08 -0.07 -0.04 1.64 1.78 1o2dA1 LEU 129 HG 0.12 -0.01 -0.01 -0.04 1.64 1.70 1o2dA1 LEU 129 HD13 0.14 -0.05 -0.26 -0.04 0.93 0.72 1o2dA1 LEU 129 HD23 0.10 0.03 -0.04 -0.04 0.89 0.95 1o2dA1 PRO 130 HA 0.26 0.09 0.58 -0.51 4.44 4.86 1o2dA1 PRO 130 HB2 0.10 -0.07 0.01 -0.04 2.28 2.28 1o2dA1 PRO 130 HB3 0.06 0.01 0.14 -0.04 2.02 2.20 1o2dA1 PRO 130 HG2 0.10 0.09 0.18 -0.04 2.03 2.36 1o2dA1 PRO 130 HG3 0.08 0.03 0.15 -0.04 2.03 2.24 1o2dA1 PRO 130 HD2 0.19 0.44 0.46 -0.04 3.68 4.73 1o2dA1 PRO 130 HD3 0.11 0.15 0.34 -0.04 3.65 4.21 1o2dA1 VAL 131 H 0.10 0.19 0.26 -0.55 8.24 8.24 1o2dA1 VAL 131 HA 0.16 0.30 1.09 -0.75 4.13 4.92 1o2dA1 VAL 131 HB 0.02 0.04 0.04 -0.04 2.12 2.17 1o2dA1 VAL 131 HG13 0.05 -0.04 -0.30 -0.04 0.97 0.64 1o2dA1 VAL 131 HG23 0.04 0.03 -0.23 -0.04 0.95 0.76 1o2dA1 VAL 132 H 0.20 0.70 0.45 -0.55 8.24 9.04 1o2dA1 VAL 132 HA 0.17 0.24 1.02 -0.75 4.13 4.81 1o2dA1 VAL 132 HB 0.31 -0.06 0.13 -0.04 2.12 2.46 1o2dA1 VAL 132 HG13 0.43 -0.01 -0.18 -0.04 0.97 1.17 1o2dA1 VAL 132 HG23 0.26 0.00 -0.13 -0.04 0.95 1.04 1o2dA1 GLU 133 H 0.14 0.65 0.39 -0.55 8.60 9.23 1o2dA1 GLU 133 HA 0.12 0.19 1.13 -0.75 4.29 4.97 1o2dA1 GLU 133 HB2 0.06 0.06 0.19 -0.04 2.09 2.37 1o2dA1 GLU 133 HB3 0.08 -0.11 -0.05 -0.04 1.99 1.87 1o2dA1 GLU 133 HG2 0.05 -0.03 -0.34 -0.04 2.34 1.99 1o2dA1 GLU 133 HG3 0.02 0.16 -0.09 -0.04 2.34 2.38 1o2dA1 ILE 134 H 0.13 0.69 0.24 -0.55 8.25 8.75 1o2dA1 ILE 134 HA 0.23 0.33 0.99 -0.75 4.18 4.98 1o2dA1 ILE 134 HB 0.10 -0.09 0.24 -0.04 1.89 2.11 1o2dA1 ILE 134 HG12 0.32 0.05 -0.13 -0.04 1.49 1.69 1o2dA1 ILE 134 HG13 0.21 -0.00 -0.44 -0.04 1.21 0.94 1o2dA1 ILE 134 HG23 0.22 0.00 0.02 -0.04 0.93 1.13 1o2dA1 ILE 134 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.76 1o2dA1 PRO 135 HA 0.16 0.32 0.70 -0.51 4.44 5.10 1o2dA1 PRO 135 HB2 0.39 0.06 -0.02 -0.04 2.28 2.66 1o2dA1 PRO 135 HB3 0.17 -0.08 0.07 -0.04 2.02 2.13 1o2dA1 PRO 135 HG2 0.19 -0.00 0.05 -0.04 2.03 2.22 1o2dA1 PRO 135 HG3 0.01 0.04 -0.05 -0.04 2.03 1.99 1o2dA1 PRO 135 HD2 0.16 0.41 0.15 -0.04 3.68 4.35 1o2dA1 PRO 135 HD3 0.11 0.09 -0.18 -0.04 3.65 3.63 1o2dA1 THR 136 H 0.14 0.21 0.09 -0.55 8.28 8.17 1o2dA1 THR 136 HA 0.08 0.26 0.83 -0.75 4.39 4.81 1o2dA1 THR 136 HB 0.01 0.13 0.08 -0.04 4.32 4.49 1o2dA1 THR 136 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.02 1o2dA1 THR 137 H 0.17 0.07 0.12 -0.55 8.28 8.09 1o2dA1 THR 137 HA 0.01 0.34 0.75 -0.75 4.39 4.73 1o2dA1 THR 137 HB 0.07 0.04 0.11 -0.04 4.32 4.50 1o2dA1 THR 137 HG23 0.04 0.00 -0.12 -0.04 1.22 1.10 1o2dA1 ALA 138 H 0.09 0.20 0.02 -0.55 8.40 8.15 1o2dA1 ALA 138 HA 0.34 0.11 0.82 -0.75 4.34 4.86 1o2dA1 ALA 138 HB3 0.17 0.06 0.04 -0.04 1.41 1.64 1o2dA1 GLY 139 H 0.10 0.55 0.09 -0.55 8.43 8.63 1o2dA1 GLY 139 HA2 0.15 -0.13 -0.03 -0.51 4.01 3.48 1o2dA1 GLY 139 HA3 0.21 0.23 0.11 -0.51 4.01 4.05 1o2dA1 THR 140 H 0.17 0.03 0.08 -0.55 8.28 8.01 1o2dA1 THR 140 HA 0.30 0.21 0.49 -0.75 4.39 4.64 1o2dA1 THR 140 HB 0.23 0.17 0.06 -0.04 4.32 4.74 1o2dA1 THR 140 HG23 0.16 -0.03 0.05 -0.04 1.22 1.37 1o2dA1 GLY 141 H 0.16 -0.01 -0.18 -0.55 8.43 7.85 1o2dA1 GLY 141 HA2 0.09 0.04 0.18 -0.51 4.01 3.80 1o2dA1 GLY 141 HA3 0.12 0.27 0.44 -0.51 4.01 4.33 1o2dA1 SER 142 H 0.10 -0.10 -0.37 -0.55 8.46 7.55 1o2dA1 SER 142 HA 0.01 0.17 0.22 -0.75 4.49 4.13 1o2dA1 SER 142 HB2 0.08 -0.08 0.03 -0.04 3.95 3.93 1o2dA1 SER 142 HB3 0.07 -0.10 -0.05 -0.04 3.93 3.81 1o2dA1 GLU 143 H 0.04 -0.09 -0.51 -0.55 8.60 7.49 1o2dA1 GLU 143 HA 0.02 0.10 0.35 -0.75 4.29 4.01 1o2dA1 GLU 143 HB2 0.03 0.05 0.03 -0.04 2.09 2.15 1o2dA1 GLU 143 HB3 0.05 -0.12 -0.05 -0.04 1.99 1.83 1o2dA1 GLU 143 HG2 -0.01 0.18 -0.33 -0.04 2.34 2.14 1o2dA1 GLU 143 HG3 -0.02 -0.01 -0.16 -0.04 2.34 2.11 1o2dA1 VAL 144 H -0.01 0.42 -0.39 -0.55 8.24 7.71 1o2dA1 VAL 144 HA 0.03 0.21 0.80 -0.75 4.13 4.41 1o2dA1 VAL 144 HB 0.01 0.04 0.15 -0.04 2.12 2.28 1o2dA1 VAL 144 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.65 1o2dA1 VAL 144 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 1o2dA1 THR 145 H -0.12 0.36 -0.05 -0.55 8.28 7.93 1o2dA1 THR 145 HA -0.41 0.30 1.00 -0.75 4.39 4.52 1o2dA1 THR 145 HB -0.74 0.02 0.12 -0.04 4.32 3.67 1o2dA1 THR 145 HG23 -0.05 0.09 -0.14 -0.04 1.22 1.07 1o2dA1 PRO 146 HA -0.61 0.22 0.61 -0.51 4.44 4.15 1o2dA1 PRO 146 HB2 -0.58 -0.06 -0.13 -0.04 2.28 1.47 1o2dA1 PRO 146 HB3 -1.11 0.22 -0.45 -0.04 2.02 0.65 1o2dA1 PRO 146 HG2 -0.93 -0.07 -0.07 -0.04 2.03 0.92 1o2dA1 PRO 146 HG3 -0.91 0.12 -0.00 -0.04 2.03 1.20 1o2dA1 PRO 146 HD2 -1.66 0.03 0.19 -0.04 3.68 2.19 1o2dA1 PRO 146 HD3 -1.48 0.23 0.18 -0.04 3.65 2.53 1o2dA1 TYR 147 H -0.53 0.04 -0.29 -0.55 8.29 6.96 1o2dA1 TYR 147 HA -0.19 0.31 0.58 -0.75 4.56 4.51 1o2dA1 TYR 147 HB2 -0.11 -0.07 -0.07 -0.04 3.06 2.77 1o2dA1 TYR 147 HB3 -0.09 -0.05 -0.06 -0.04 2.98 2.74 1o2dA1 TYR 147 HD2 -0.16 0.01 -0.13 -0.04 7.15 6.83 1o2dA1 TYR 147 HE2 -0.14 0.04 -0.20 -0.04 6.85 6.51 1o2dA1 SER 148 H -0.01 0.55 0.30 -0.55 8.46 8.75 1o2dA1 SER 148 HA -0.00 0.09 0.71 -0.75 4.49 4.53 1o2dA1 SER 148 HB2 -0.10 0.09 -0.11 -0.04 3.95 3.79 1o2dA1 SER 148 HB3 -0.13 -0.03 0.03 -0.04 3.93 3.76 1o2dA1 ILE 149 H 0.03 0.20 0.05 -0.55 8.25 7.98 1o2dA1 ILE 149 HA 0.04 0.24 0.87 -0.75 4.18 4.58 1o2dA1 ILE 149 HB -0.02 -0.05 0.05 -0.04 1.89 1.82 1o2dA1 ILE 149 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 1o2dA1 ILE 149 HG13 0.05 -0.02 -0.12 -0.04 1.21 1.07 1o2dA1 ILE 149 HG23 -0.14 -0.01 -0.30 -0.04 0.93 0.44 1o2dA1 ILE 149 HD13 0.06 0.03 -0.28 -0.04 0.88 0.64 1o2dA1 LEU 150 H 0.15 0.63 0.26 -0.55 8.37 8.87 1o2dA1 LEU 150 HA 0.11 0.31 0.81 -0.75 4.35 4.83 1o2dA1 LEU 150 HB2 0.45 -0.02 -0.10 -0.04 1.64 1.93 1o2dA1 LEU 150 HB3 0.30 -0.03 -0.15 -0.04 1.64 1.71 1o2dA1 LEU 150 HG 0.06 -0.02 -0.44 -0.04 1.64 1.19 1o2dA1 LEU 150 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.62 1o2dA1 LEU 150 HD23 0.04 0.04 -0.31 -0.04 0.89 0.62 1o2dA1 THR 151 H 0.12 0.67 0.20 -0.55 8.28 8.72 1o2dA1 THR 151 HA -0.08 0.17 0.66 -0.75 4.39 4.39 1o2dA1 THR 151 HB 0.01 -0.09 0.01 -0.04 4.32 4.22 1o2dA1 THR 151 HG23 -0.07 0.02 -0.29 -0.04 1.22 0.85 1o2dA1 ASP 152 H -0.28 0.62 0.19 -0.55 8.40 8.38 1o2dA1 ASP 152 HA -1.67 0.07 0.50 -0.75 4.63 2.78 1o2dA1 ASP 152 HB2 -0.98 0.01 0.16 -0.04 2.71 1.87 1o2dA1 ASP 152 HB3 -0.70 0.15 0.09 -0.04 2.70 2.19 1o2dA1 PRO 153 HA -0.11 0.12 0.51 -0.51 4.44 4.45 1o2dA1 PRO 153 HB2 -0.09 0.05 -0.00 -0.04 2.28 2.19 1o2dA1 PRO 153 HB3 -0.05 0.06 0.11 -0.04 2.02 2.10 1o2dA1 PRO 153 HG2 -0.06 0.07 0.09 -0.04 2.03 2.09 1o2dA1 PRO 153 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 1o2dA1 PRO 153 HD2 -0.45 0.13 0.21 -0.04 3.68 3.52 1o2dA1 PRO 153 HD3 -1.06 0.11 0.24 -0.04 3.65 2.89 1o2dA1 GLU 154 H -0.18 0.05 -0.28 -0.55 8.60 7.63 1o2dA1 GLU 154 HA -0.06 0.17 0.59 -0.75 4.29 4.24 1o2dA1 GLU 154 HB2 -0.10 -0.04 -0.03 -0.04 2.09 1.88 1o2dA1 GLU 154 HB3 -0.05 0.05 0.07 -0.04 1.99 2.02 1o2dA1 GLY 155 H -0.13 0.33 -0.40 -0.55 8.43 7.68 1o2dA1 GLY 155 HA2 -0.06 0.07 0.15 -0.51 4.01 3.66 1o2dA1 GLY 155 HA3 -0.03 0.15 0.40 -0.51 4.01 4.02 1o2dA1 ASN 156 H -0.13 -0.06 -0.09 -0.55 8.53 7.70 1o2dA1 ASN 156 HA -0.06 0.20 0.88 -0.75 4.76 5.03 1o2dA1 ASN 156 HB2 -0.11 -0.10 0.02 -0.04 2.88 2.65 1o2dA1 ASN 156 HB3 -0.05 0.14 -0.06 -0.04 2.79 2.79 1o2dA1 ASN 156 HD21 -0.03 0.06 -0.14 -0.04 7.03 6.88 1o2dA1 ASN 156 HD22 -0.08 -0.10 -0.11 -0.04 7.74 7.42 1o2dA1 LYS 157 H -0.16 0.16 0.08 -0.55 8.42 7.96 1o2dA1 LYS 157 HA -0.19 0.19 0.56 -0.75 4.32 4.12 1o2dA1 LYS 157 HB2 -0.68 -0.04 0.08 -0.04 1.87 1.19 1o2dA1 LYS 157 HB3 -0.86 0.01 -0.15 -0.04 1.79 0.74 1o2dA1 LYS 157 HG2 -0.16 0.04 -0.20 -0.04 1.46 1.09 1o2dA1 LYS 157 HG3 -0.14 -0.00 -0.08 -0.04 1.46 1.20 1o2dA1 LYS 157 HD2 -0.04 -0.00 -0.08 -0.04 1.69 1.53 1o2dA1 LYS 157 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 1o2dA1 LYS 157 HE2 0.06 -0.04 -0.07 -0.04 2.99 2.90 1o2dA1 LYS 157 HE3 -0.33 0.02 -0.13 -0.04 2.99 2.51 1o2dA1 ARG 158 H -0.09 0.64 0.29 -0.55 8.46 8.75 1o2dA1 ARG 158 HA 0.02 0.08 0.81 -0.75 4.34 4.49 1o2dA1 ARG 158 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.87 1o2dA1 ARG 158 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.76 1o2dA1 ARG 158 HG2 -0.05 0.04 -0.13 -0.04 1.67 1.48 1o2dA1 ARG 158 HG3 -0.12 0.02 -0.77 -0.04 1.67 0.76 1o2dA1 ARG 158 HD2 -0.15 -0.04 -0.06 -0.04 3.22 2.92 1o2dA1 ARG 158 HD3 -0.27 -0.10 -0.02 -0.04 3.22 2.79 1o2dA1 GLY 159 H 0.18 0.12 0.14 -0.55 8.43 8.32 1o2dA1 GLY 159 HA2 0.09 0.27 0.94 -0.51 4.01 4.80 1o2dA1 GLY 159 HA3 0.07 -0.02 0.27 -0.51 4.01 3.83 1o2dA1 CYS 160 H -0.09 0.55 0.35 -0.55 8.50 8.75 1o2dA1 CYS 160 HA -0.15 0.15 0.75 -0.75 4.58 4.57 1o2dA1 CYS 160 HB2 -0.47 0.27 -0.05 -0.04 2.97 2.67 1o2dA1 CYS 160 HB3 -1.47 -0.07 -0.17 -0.04 2.97 1.21 1o2dA1 THR 161 H -0.11 0.22 0.10 -0.55 8.28 7.94 1o2dA1 THR 161 HA -0.04 0.12 0.75 -0.75 4.39 4.47 1o2dA1 THR 161 HB -0.05 -0.04 0.15 -0.04 4.32 4.35 1o2dA1 THR 161 HG23 -0.12 0.05 -0.13 -0.04 1.22 0.98 1o2dA1 LEU 162 H -0.27 0.75 0.14 -0.55 8.37 8.44 1o2dA1 LEU 162 HA -0.33 0.16 0.57 -0.75 4.35 4.00 1o2dA1 LEU 162 HB2 -0.31 0.09 -0.01 -0.04 1.64 1.37 1o2dA1 LEU 162 HB3 -0.37 0.02 -0.02 -0.04 1.64 1.23 1o2dA1 LEU 162 HG -0.23 -0.08 -0.39 -0.04 1.64 0.90 1o2dA1 LEU 162 HD13 -0.20 -0.01 -0.27 -0.04 0.93 0.42 1o2dA1 LEU 162 HD23 -0.22 0.04 -0.19 -0.04 0.89 0.48 1o2dA1 PHE 164 HA -0.22 0.02 -0.01 -0.75 4.62 3.66 1o2dA1 PHE 164 HB2 -0.15 -0.07 -0.06 -0.04 3.15 2.83 1o2dA1 PHE 164 HB3 -0.19 0.11 -0.21 -0.04 3.06 2.74 1o2dA1 PHE 164 HD2 -0.17 -0.01 -0.12 -0.04 7.28 6.95 1o2dA1 PHE 164 HE2 -0.14 0.09 0.01 -0.04 7.38 7.30 1o2dA1 PHE 164 HZ -0.24 0.16 0.08 -0.04 7.32 7.28 1o2dA1 PRO 165 HA -0.01 -0.02 0.59 -0.51 4.44 4.49 1o2dA1 PRO 165 HB2 -0.00 0.04 -0.10 -0.04 2.28 2.18 1o2dA1 PRO 165 HB3 0.02 -0.08 -0.01 -0.04 2.02 1.91 1o2dA1 PRO 165 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 1o2dA1 PRO 165 HG3 -0.04 -0.07 -0.02 -0.04 2.03 1.86 1o2dA1 PRO 165 HD2 0.04 0.04 -0.04 -0.04 3.68 3.67 1o2dA1 PRO 165 HD3 -0.15 0.33 0.08 -0.04 3.65 3.87 1o2dA1 VAL 166 H -0.05 0.34 0.37 -0.55 8.24 8.36 1o2dA1 VAL 166 HA -0.19 0.16 0.63 -0.75 4.13 3.98 1o2dA1 VAL 166 HB -0.40 0.00 0.12 -0.04 2.12 1.80 1o2dA1 VAL 166 HG13 -0.82 -0.01 -0.04 -0.04 0.97 0.05 1o2dA1 VAL 166 HG23 -0.05 -0.01 0.11 -0.04 0.95 0.95 1o2dA1 TYR 167 H -0.04 0.25 0.20 -0.55 8.29 8.15 1o2dA1 TYR 167 HA -0.12 0.36 0.97 -0.75 4.56 5.01 1o2dA1 TYR 167 HB2 0.05 -0.11 0.03 -0.04 3.06 2.99 1o2dA1 TYR 167 HB3 -0.38 0.02 -0.02 -0.04 2.98 2.55 1o2dA1 TYR 167 HD2 0.09 0.03 -0.03 -0.04 7.15 7.20 1o2dA1 TYR 167 HE2 0.03 0.01 -0.10 -0.04 6.85 6.75 1o2dA1 ALA 168 H -0.16 0.66 0.31 -0.55 8.40 8.66 1o2dA1 ALA 168 HA -0.01 0.24 0.95 -0.75 4.34 4.77 1o2dA1 ALA 168 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.35 1o2dA1 PHE 169 H 0.18 0.64 0.32 -0.55 8.34 8.93 1o2dA1 PHE 169 HA 0.15 0.26 1.03 -0.75 4.62 5.30 1o2dA1 PHE 169 HB2 0.09 -0.01 0.13 -0.04 3.15 3.32 1o2dA1 PHE 169 HB3 0.05 -0.13 -0.11 -0.04 3.06 2.83 1o2dA1 PHE 169 HD2 0.05 0.00 -0.19 -0.04 7.28 7.10 1o2dA1 PHE 169 HE2 -0.28 0.05 -0.25 -0.04 7.38 6.85 1o2dA1 PHE 169 HZ -0.36 0.03 -0.12 -0.04 7.32 6.83 1o2dA1 LEU 170 H 0.08 0.82 0.31 -0.55 8.37 9.04 1o2dA1 LEU 170 HA 0.06 0.17 0.89 -0.75 4.35 4.71 1o2dA1 LEU 170 HB2 -0.18 0.02 0.18 -0.04 1.64 1.62 1o2dA1 LEU 170 HB3 -0.76 -0.01 -0.07 -0.04 1.64 0.76 1o2dA1 LEU 170 HG -0.17 0.02 -0.22 -0.04 1.64 1.23 1o2dA1 LEU 170 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.66 1o2dA1 LEU 170 HD23 -0.62 -0.00 -0.12 -0.04 0.89 0.12 1o2dA1 ASP 171 H 0.04 0.32 0.08 -0.55 8.40 8.29 1o2dA1 ASP 171 HA -0.34 0.36 0.90 -0.75 4.63 4.80 1o2dA1 ASP 171 HB2 -0.38 -0.03 0.06 -0.04 2.71 2.32 1o2dA1 ASP 171 HB3 -1.39 0.03 0.21 -0.04 2.70 1.50 1o2dA1 PRO 172 HA -0.48 0.15 0.28 -0.51 4.44 3.88 1o2dA1 PRO 172 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 1o2dA1 PRO 172 HB3 0.21 0.17 0.04 -0.04 2.02 2.40 1o2dA1 PRO 172 HG2 -0.09 -0.03 -0.01 -0.04 2.03 1.86 1o2dA1 PRO 172 HG3 0.10 0.10 -0.01 -0.04 2.03 2.18 1o2dA1 PRO 172 HD2 -0.29 0.03 -0.19 -0.04 3.68 3.19 1o2dA1 PRO 172 HD3 -0.72 0.26 -0.04 -0.04 3.65 3.12 1o2dA1 ARG 173 H -0.49 0.02 -0.39 -0.55 8.46 7.05 1o2dA1 ARG 173 HA -1.49 0.10 0.32 -0.75 4.34 2.52 1o2dA1 ARG 173 HB2 -0.37 -0.04 0.03 -0.04 1.90 1.49 1o2dA1 ARG 173 HB3 -0.18 0.08 0.05 -0.04 1.80 1.70 1o2dA1 ARG 173 HG2 -0.07 0.07 0.03 -0.04 1.67 1.67 1o2dA1 ARG 173 HG3 -0.22 -0.09 0.06 -0.04 1.67 1.38 1o2dA1 ARG 173 HD2 -0.03 0.08 0.02 -0.04 3.22 3.25 1o2dA1 ARG 173 HD3 -0.04 0.01 0.04 -0.04 3.22 3.19 1o2dA1 TYR 174 H -0.50 0.40 -0.26 -0.55 8.29 7.38 1o2dA1 TYR 174 HA -0.16 0.11 0.52 -0.75 4.56 4.28 1o2dA1 TYR 174 HB2 -0.18 0.17 0.11 -0.04 3.06 3.12 1o2dA1 TYR 174 HB3 -0.10 -0.09 0.12 -0.04 2.98 2.86 1o2dA1 TYR 174 HD2 -0.05 0.20 0.00 -0.04 7.15 7.26 1o2dA1 TYR 174 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.75 1o2dA1 THR 175 H -0.43 0.41 -0.35 -0.55 8.28 7.36 1o2dA1 THR 175 HA -0.11 0.21 0.69 -0.75 4.39 4.42 1o2dA1 THR 175 HB -0.16 -0.05 0.04 -0.04 4.32 4.11 1o2dA1 THR 175 HG23 -0.92 -0.01 -0.27 -0.04 1.22 -0.03 1o2dA1 TYR 176 H -0.16 0.36 -0.29 -0.55 8.29 7.64 1o2dA1 TYR 176 HA -0.03 0.09 0.33 -0.75 4.56 4.20 1o2dA1 TYR 176 HB2 -0.01 0.08 0.12 -0.04 3.06 3.21 1o2dA1 TYR 176 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.01 1o2dA1 TYR 176 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.04 1o2dA1 TYR 176 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1o2dA1 SER 177 H 0.05 0.16 -0.48 -0.55 8.46 7.65 1o2dA1 SER 177 HA 0.05 0.13 0.43 -0.75 4.49 4.34 1o2dA1 SER 177 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 1o2dA1 SER 177 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 1o2dA1 SER 179 HA 0.01 0.07 0.14 -0.75 4.49 3.95 1o2dA1 SER 179 HB2 0.00 -0.02 0.18 -0.04 3.95 4.06 1o2dA1 SER 179 HB3 0.00 0.10 0.24 -0.04 3.93 4.23 1o2dA1 ASP 180 H -0.00 0.15 0.16 -0.55 8.40 8.16 1o2dA1 ASP 180 HA 0.00 0.25 0.61 -0.75 4.63 4.74 1o2dA1 ASP 180 HB2 -0.01 -0.11 0.15 -0.04 2.71 2.70 1o2dA1 ASP 180 HB3 -0.01 0.04 0.09 -0.04 2.70 2.79 1o2dA1 GLU 181 H -0.00 0.08 -0.08 -0.55 8.60 8.05 1o2dA1 GLU 181 HA -0.01 0.16 0.44 -0.75 4.29 4.13 1o2dA1 GLU 181 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1o2dA1 GLU 181 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 1o2dA1 GLU 181 HG2 -0.01 -0.07 -0.20 -0.04 2.34 2.02 1o2dA1 GLU 181 HG3 -0.01 0.09 0.05 -0.04 2.34 2.42 1o2dA1 LEU 182 H 0.00 0.17 -0.19 -0.55 8.37 7.81 1o2dA1 LEU 182 HA 0.01 -0.04 0.55 -0.75 4.35 4.11 1o2dA1 LEU 182 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 1o2dA1 LEU 182 HB3 0.01 0.33 0.11 -0.04 1.64 2.04 1o2dA1 LEU 182 HG 0.02 -0.02 -0.11 -0.04 1.64 1.49 1o2dA1 LEU 182 HD13 0.02 -0.05 0.06 -0.04 0.93 0.92 1o2dA1 LEU 182 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1o2dA1 THR 183 H 0.01 0.65 -0.14 -0.55 8.28 8.24 1o2dA1 THR 183 HA 0.03 -0.05 0.44 -0.75 4.39 4.05 1o2dA1 THR 183 HB 0.01 0.13 0.21 -0.04 4.32 4.62 1o2dA1 THR 183 HG23 0.03 0.02 -0.27 -0.04 1.22 0.96 1o2dA1 LEU 184 H -0.00 0.54 -0.15 -0.55 8.37 8.21 1o2dA1 LEU 184 HA -0.01 0.06 0.46 -0.75 4.35 4.11 1o2dA1 LEU 184 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 1o2dA1 LEU 184 HB3 -0.02 0.08 0.21 -0.04 1.64 1.86 1o2dA1 LEU 184 HG -0.05 -0.09 -0.30 -0.04 1.64 1.15 1o2dA1 LEU 184 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1o2dA1 LEU 184 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.73 1o2dA1 SER 185 H -0.01 0.51 -0.08 -0.55 8.46 8.34 1o2dA1 SER 185 HA -0.05 0.09 0.29 -0.75 4.49 4.06 1o2dA1 SER 185 HB2 -0.02 0.16 0.13 -0.04 3.95 4.18 1o2dA1 SER 185 HB3 -0.00 0.03 0.15 -0.04 3.93 4.06 1o2dA1 THR 186 H 0.02 0.73 -0.08 -0.55 8.28 8.40 1o2dA1 THR 186 HA 0.04 -0.08 0.44 -0.75 4.39 4.04 1o2dA1 THR 186 HB 0.08 -0.22 -0.16 -0.04 4.32 3.98 1o2dA1 THR 186 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1o2dA1 GLY 187 H 0.03 0.58 -0.28 -0.55 8.43 8.21 1o2dA1 GLY 187 HA2 0.07 0.17 0.62 -0.51 4.01 4.36 1o2dA1 GLY 187 HA3 0.06 0.14 0.37 -0.51 4.01 4.07 1o2dA1 VAL 188 H -0.01 0.50 -0.23 -0.55 8.24 7.95 1o2dA1 VAL 188 HA -0.00 0.05 0.53 -0.75 4.13 3.95 1o2dA1 VAL 188 HB -0.07 0.02 -0.00 -0.04 2.12 2.02 1o2dA1 VAL 188 HG13 -0.11 0.01 -0.04 -0.04 0.97 0.79 1o2dA1 VAL 188 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 1o2dA1 ASP 189 H -0.06 0.37 -0.19 -0.55 8.40 7.97 1o2dA1 ASP 189 HA -0.22 0.03 0.54 -0.75 4.63 4.24 1o2dA1 ASP 189 HB2 -0.04 -0.09 0.15 -0.04 2.71 2.68 1o2dA1 ASP 189 HB3 -0.02 0.17 0.10 -0.04 2.70 2.91 1o2dA1 ALA 190 H -0.02 0.44 -0.03 -0.55 8.40 8.24 1o2dA1 ALA 190 HA 0.01 0.05 0.42 -0.75 4.34 4.07 1o2dA1 ALA 190 HB3 0.09 0.04 0.02 -0.04 1.41 1.51 1o2dA1 LEU 191 H 0.03 0.57 -0.16 -0.55 8.37 8.26 1o2dA1 LEU 191 HA 0.11 0.03 0.44 -0.75 4.35 4.18 1o2dA1 LEU 191 HB2 0.09 0.09 0.11 -0.04 1.64 1.89 1o2dA1 LEU 191 HB3 -0.01 0.09 0.15 -0.04 1.64 1.83 1o2dA1 LEU 191 HG -0.03 -0.02 -0.03 -0.04 1.64 1.52 1o2dA1 LEU 191 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1o2dA1 LEU 191 HD23 -0.22 -0.02 -0.28 -0.04 0.89 0.33 1o2dA1 SER 192 H -0.05 0.61 -0.24 -0.55 8.46 8.23 1o2dA1 SER 192 HA 0.02 -0.02 0.33 -0.75 4.49 4.06 1o2dA1 SER 192 HB2 0.06 0.00 -0.03 -0.04 3.95 3.94 1o2dA1 SER 192 HB3 -0.07 0.00 0.04 -0.04 3.93 3.86 1o2dA1 HIS 193 H -0.02 0.58 -0.20 -0.55 8.41 8.22 1o2dA1 HIS 193 HA 0.03 -0.06 0.37 -0.75 4.63 4.21 1o2dA1 HIS 193 HB2 0.09 0.11 0.09 -0.04 3.26 3.51 1o2dA1 HIS 193 HB3 0.06 0.15 -0.11 -0.04 3.20 3.25 1o2dA1 HIS 193 HD2 0.11 -0.00 -0.25 -0.04 6.97 6.78 1o2dA1 HIS 193 HE1 0.47 -0.13 -0.07 -0.04 7.75 7.98 1o2dA1 ALA 194 H 0.15 0.52 -0.15 -0.55 8.40 8.37 1o2dA1 ALA 194 HA 0.11 0.07 0.48 -0.75 4.34 4.25 1o2dA1 ALA 194 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 1o2dA1 VAL 195 H 0.10 0.61 -0.08 -0.55 8.24 8.32 1o2dA1 VAL 195 HA 0.13 0.04 0.37 -0.75 4.13 3.92 1o2dA1 VAL 195 HB 0.04 0.01 0.09 -0.04 2.12 2.23 1o2dA1 VAL 195 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.76 1o2dA1 VAL 195 HG23 0.05 0.02 -0.03 -0.04 0.95 0.96 1o2dA1 GLU 196 H 0.10 0.72 -0.01 -0.55 8.60 8.86 1o2dA1 GLU 196 HA 0.07 -0.03 0.45 -0.75 4.29 4.03 1o2dA1 GLU 196 HB2 0.08 0.19 0.14 -0.04 2.09 2.46 1o2dA1 GLU 196 HB3 0.04 -0.14 0.03 -0.04 1.99 1.88 1o2dA1 GLU 196 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1o2dA1 GLU 196 HG3 0.09 0.17 0.10 -0.04 2.34 2.66 1o2dA1 GLY 197 H 0.10 0.58 -0.28 -0.55 8.43 8.28 1o2dA1 GLY 197 HA2 0.04 0.09 0.36 -0.51 4.01 3.99 1o2dA1 GLY 197 HA3 0.07 0.08 0.20 -0.51 4.01 3.86 1o2dA1 TYR 198 H 0.20 0.52 -0.16 -0.55 8.29 8.30 1o2dA1 TYR 198 HA 0.00 -0.02 0.54 -0.75 4.56 4.33 1o2dA1 TYR 198 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 1o2dA1 TYR 198 HB3 0.03 0.08 0.12 -0.04 2.98 3.17 1o2dA1 TYR 198 HD2 0.01 0.00 -0.03 -0.04 7.15 7.09 1o2dA1 TYR 198 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1o2dA1 LEU 199 H 0.11 0.42 -0.26 -0.55 8.37 8.08 1o2dA1 LEU 199 HA -0.08 0.02 0.44 -0.75 4.35 3.97 1o2dA1 LEU 199 HB2 0.06 0.03 0.07 -0.04 1.64 1.76 1o2dA1 LEU 199 HB3 0.04 -0.08 0.05 -0.04 1.64 1.60 1o2dA1 LEU 199 HG 0.19 0.15 -0.03 -0.04 1.64 1.91 1o2dA1 LEU 199 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.82 1o2dA1 LEU 199 HD23 0.09 0.00 -0.25 -0.04 0.89 0.70 1o2dA1 SER 200 H 0.01 0.26 -0.35 -0.55 8.46 7.83 1o2dA1 SER 200 HA 0.01 0.05 0.33 -0.75 4.49 4.12 1o2dA1 SER 200 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 1o2dA1 SER 200 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1o2dA1 ARG 201 H 0.01 0.59 0.28 -0.55 8.46 8.78 1o2dA1 ARG 201 HA -0.00 0.06 0.53 -0.75 4.34 4.17 1o2dA1 ARG 201 HB2 0.02 -0.00 0.13 -0.04 1.90 2.01 1o2dA1 ARG 201 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 1o2dA1 ARG 201 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1o2dA1 ARG 201 HG3 0.03 0.03 -0.25 -0.04 1.67 1.44 1o2dA1 ARG 201 HD2 0.04 0.25 -0.11 -0.04 3.22 3.35 1o2dA1 ARG 201 HD3 0.03 -0.05 0.01 -0.04 3.22 3.16 1o2dA1 LYS 202 H 0.01 0.08 -0.27 -0.55 8.42 7.68 1o2dA1 LYS 202 HA 0.03 0.15 0.71 -0.75 4.32 4.46 1o2dA1 LYS 202 HB2 0.01 0.13 0.15 -0.04 1.87 2.13 1o2dA1 LYS 202 HB3 0.04 0.04 0.22 -0.04 1.79 2.05 1o2dA1 LYS 202 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 1o2dA1 LYS 202 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.31 1o2dA1 LYS 202 HD2 0.01 -0.12 -0.01 -0.04 1.69 1.53 1o2dA1 LYS 202 HD3 0.01 0.19 0.03 -0.04 1.68 1.86 1o2dA1 LYS 202 HE2 0.04 0.19 0.08 -0.04 2.99 3.26 1o2dA1 LYS 202 HE3 0.05 -0.03 0.06 -0.04 2.99 3.02 1o2dA1 SER 203 H -0.02 0.39 -0.45 -0.55 8.46 7.84 1o2dA1 SER 203 HA -0.03 -0.01 0.43 -0.75 4.49 4.12 1o2dA1 SER 203 HB2 -0.11 0.00 0.07 -0.04 3.95 3.86 1o2dA1 SER 203 HB3 -0.09 0.00 0.04 -0.04 3.93 3.84 1o2dA1 THR 204 H -0.09 0.09 0.23 -0.55 8.28 7.96 1o2dA1 THR 204 HA -0.30 0.25 0.82 -0.75 4.39 4.41 1o2dA1 THR 204 HB -0.66 -0.03 0.13 -0.04 4.32 3.71 1o2dA1 THR 204 HG23 0.09 0.12 -0.02 -0.04 1.22 1.38 1o2dA1 PRO 205 HA -0.24 0.07 0.49 -0.51 4.44 4.25 1o2dA1 PRO 205 HB2 -0.54 0.04 0.10 -0.04 2.28 1.83 1o2dA1 PRO 205 HB3 -0.22 0.00 0.08 -0.04 2.02 1.85 1o2dA1 PRO 205 HG2 -0.35 0.03 0.08 -0.04 2.03 1.75 1o2dA1 PRO 205 HG3 -0.27 0.05 0.05 -0.04 2.03 1.82 1o2dA1 PRO 205 HD2 -2.57 0.11 0.19 -0.04 3.68 1.37 1o2dA1 PRO 205 HD3 -0.85 0.22 0.19 -0.04 3.65 3.18 1o2dA1 PRO 206 HA -0.17 0.06 0.52 -0.51 4.44 4.34 1o2dA1 PRO 206 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.30 1o2dA1 PRO 206 HB3 -0.34 0.03 0.08 -0.04 2.02 1.75 1o2dA1 PRO 206 HG2 -0.08 0.10 0.02 -0.04 2.03 2.03 1o2dA1 PRO 206 HG3 -0.28 0.03 0.04 -0.04 2.03 1.78 1o2dA1 PRO 206 HD2 -0.90 0.11 0.00 -0.04 3.68 2.85 1o2dA1 PRO 206 HD3 -1.19 0.11 0.12 -0.04 3.65 2.65 1o2dA1 SER 207 H -0.09 0.14 -0.24 -0.55 8.46 7.72 1o2dA1 SER 207 HA 0.06 0.11 0.53 -0.75 4.49 4.44 1o2dA1 SER 207 HB2 0.05 0.07 0.13 -0.04 3.95 4.16 1o2dA1 SER 207 HB3 0.07 0.02 0.14 -0.04 3.93 4.12 1o2dA1 ASP 208 H -0.06 0.59 -0.09 -0.55 8.40 8.29 1o2dA1 ASP 208 HA 0.20 0.06 0.46 -0.75 4.63 4.59 1o2dA1 ASP 208 HB2 -0.03 0.08 0.18 -0.04 2.71 2.89 1o2dA1 ASP 208 HB3 0.16 -0.08 -0.01 -0.04 2.70 2.72 1o2dA1 ALA 209 H -0.04 0.52 -0.12 -0.55 8.40 8.21 1o2dA1 ALA 209 HA -0.02 -0.02 0.44 -0.75 4.34 3.99 1o2dA1 ALA 209 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 1o2dA1 LEU 210 H -0.01 0.51 -0.12 -0.55 8.37 8.20 1o2dA1 LEU 210 HA -0.01 -0.04 0.53 -0.75 4.35 4.07 1o2dA1 LEU 210 HB2 0.04 0.14 0.18 -0.04 1.64 1.95 1o2dA1 LEU 210 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 1o2dA1 LEU 210 HG -0.01 0.00 0.09 -0.04 1.64 1.68 1o2dA1 LEU 210 HD13 0.11 0.01 -0.03 -0.04 0.93 0.98 1o2dA1 LEU 210 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1o2dA1 ALA 211 H 0.03 0.59 -0.15 -0.55 8.40 8.33 1o2dA1 ALA 211 HA 0.03 -0.03 0.41 -0.75 4.34 4.00 1o2dA1 ALA 211 HB3 0.09 0.04 0.12 -0.04 1.41 1.62 1o2dA1 ILE 212 H -0.06 0.61 -0.08 -0.55 8.25 8.17 1o2dA1 ILE 212 HA -0.23 0.01 0.42 -0.75 4.18 3.63 1o2dA1 ILE 212 HB -0.08 0.08 0.16 -0.04 1.89 2.01 1o2dA1 ILE 212 HG12 -0.38 -0.07 0.02 -0.04 1.49 1.02 1o2dA1 ILE 212 HG13 -0.23 0.12 0.09 -0.04 1.21 1.15 1o2dA1 ILE 212 HG23 -0.12 -0.03 -0.11 -0.04 0.93 0.63 1o2dA1 ILE 212 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 1o2dA1 GLU 213 H -0.05 0.41 -0.19 -0.55 8.60 8.22 1o2dA1 GLU 213 HA -0.06 -0.01 0.47 -0.75 4.29 3.93 1o2dA1 GLU 213 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.11 1o2dA1 GLU 213 HB3 -0.04 0.12 0.14 -0.04 1.99 2.17 1o2dA1 GLU 213 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.19 1o2dA1 GLU 213 HG3 -0.04 -0.03 -0.19 -0.04 2.34 2.04 1o2dA1 ALA 214 H -0.02 0.58 -0.19 -0.55 8.40 8.23 1o2dA1 ALA 214 HA 0.00 -0.09 0.27 -0.75 4.34 3.77 1o2dA1 ALA 214 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 1o2dA1 LYS 216 HA -0.23 -0.07 0.36 -0.75 4.32 3.62 1o2dA1 LYS 216 HB2 -0.09 0.11 0.14 -0.04 1.87 1.99 1o2dA1 LYS 216 HB3 -0.09 -0.11 0.01 -0.04 1.79 1.56 1o2dA1 LYS 216 HG2 -0.18 -0.06 0.11 -0.04 1.46 1.29 1o2dA1 LYS 216 HG3 -0.17 0.21 0.16 -0.04 1.46 1.62 1o2dA1 LYS 216 HD2 -0.09 0.01 -0.06 -0.04 1.69 1.51 1o2dA1 LYS 216 HD3 -0.08 -0.07 0.00 -0.04 1.68 1.50 1o2dA1 LYS 216 HE2 -0.11 -0.01 0.03 -0.04 2.99 2.86 1o2dA1 LYS 216 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.86 1o2dA1 ILE 217 H -0.05 0.74 -0.68 -0.55 8.25 7.71 1o2dA1 ILE 217 HA -0.01 -0.04 0.43 -0.75 4.18 3.80 1o2dA1 ILE 217 HB 0.01 0.15 0.17 -0.04 1.89 2.17 1o2dA1 ILE 217 HG12 -0.02 -0.12 0.02 -0.04 1.49 1.34 1o2dA1 ILE 217 HG13 -0.03 0.18 0.03 -0.04 1.21 1.34 1o2dA1 ILE 217 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1o2dA1 ILE 217 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.68 1o2dA1 ILE 218 H 0.02 0.73 0.31 -0.55 8.25 8.77 1o2dA1 ILE 218 HA 0.11 -0.03 0.44 -0.75 4.18 3.94 1o2dA1 ILE 218 HB 0.18 0.09 0.04 -0.04 1.89 2.16 1o2dA1 ILE 218 HG12 0.12 -0.07 -0.04 -0.04 1.49 1.45 1o2dA1 ILE 218 HG13 0.08 0.12 0.07 -0.04 1.21 1.44 1o2dA1 ILE 218 HG23 0.26 -0.02 -0.12 -0.04 0.93 1.00 1o2dA1 ILE 218 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 1o2dA1 HIS 219 H -0.08 0.23 -0.19 -0.55 8.41 7.83 1o2dA1 HIS 219 HA -0.16 0.01 0.45 -0.75 4.63 4.16 1o2dA1 HIS 219 HB2 -0.96 -0.04 0.02 -0.04 3.26 2.25 1o2dA1 HIS 219 HB3 -0.38 0.13 0.10 -0.04 3.20 3.00 1o2dA1 HIS 219 HD2 -0.17 -0.01 -0.07 -0.04 6.97 6.68 1o2dA1 HIS 219 HE1 0.03 -0.03 -0.17 -0.04 7.75 7.54 1o2dA1 ARG 220 H -0.02 0.47 -0.29 -0.55 8.46 8.07 1o2dA1 ARG 220 HA -0.16 0.03 0.46 -0.75 4.34 3.92 1o2dA1 ARG 220 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1o2dA1 ARG 220 HB3 -0.01 0.10 0.14 -0.04 1.80 1.98 1o2dA1 ARG 220 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.46 1o2dA1 ARG 220 HG3 -0.03 -0.05 0.09 -0.04 1.67 1.65 1o2dA1 ARG 220 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1o2dA1 ARG 220 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1o2dA1 ASN 221 H 0.03 0.37 -0.15 -0.55 8.53 8.23 1o2dA1 ASN 221 HA 0.02 0.09 0.87 -0.75 4.76 4.98 1o2dA1 ASN 221 HB2 0.05 0.20 0.11 -0.04 2.88 3.20 1o2dA1 ASN 221 HB3 0.05 -0.03 0.09 -0.04 2.79 2.86 1o2dA1 ASN 221 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.91 1o2dA1 ASN 221 HD22 0.02 0.46 0.18 -0.04 7.74 8.36 1o2dA1 LEU 222 H 0.13 0.67 0.12 -0.55 8.37 8.74 1o2dA1 LEU 222 HA 0.08 0.00 0.26 -0.75 4.35 3.93 1o2dA1 LEU 222 HB2 0.19 0.01 0.13 -0.04 1.64 1.92 1o2dA1 LEU 222 HB3 0.28 0.12 0.11 -0.04 1.64 2.12 1o2dA1 LEU 222 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 1o2dA1 LEU 222 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 1o2dA1 LEU 222 HD23 0.15 0.01 -0.12 -0.04 0.89 0.89 1o2dA1 PRO 223 HA -0.04 0.07 0.48 -0.51 4.44 4.44 1o2dA1 PRO 223 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 1o2dA1 PRO 223 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 1o2dA1 PRO 223 HG2 0.03 0.11 0.03 -0.04 2.03 2.15 1o2dA1 PRO 223 HG3 -0.11 0.05 0.04 -0.04 2.03 1.97 1o2dA1 PRO 223 HD2 0.06 0.15 -0.23 -0.04 3.68 3.62 1o2dA1 PRO 223 HD3 0.21 0.16 0.10 -0.04 3.65 4.09 1o2dA1 LYS 224 H 0.01 0.25 -0.27 -0.55 8.42 7.86 1o2dA1 LYS 224 HA -0.01 0.06 0.53 -0.75 4.32 4.15 1o2dA1 LYS 224 HB2 0.01 0.14 0.11 -0.04 1.87 2.08 1o2dA1 LYS 224 HB3 -0.00 -0.14 0.03 -0.04 1.79 1.63 1o2dA1 LYS 224 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1o2dA1 LYS 224 HG3 -0.01 0.08 0.03 -0.04 1.46 1.52 1o2dA1 LYS 224 HD2 -0.00 0.07 0.04 -0.04 1.69 1.76 1o2dA1 LYS 224 HD3 -0.01 -0.10 0.02 -0.04 1.68 1.55 1o2dA1 LYS 224 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1o2dA1 LYS 224 HE3 -0.01 0.09 0.03 -0.04 2.99 3.06 1o2dA1 ALA 225 H 0.02 0.67 -0.12 -0.55 8.40 8.42 1o2dA1 ALA 225 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1o2dA1 ALA 225 HB3 0.05 0.04 -0.09 -0.04 1.41 1.37 1o2dA1 ILE 226 H 0.01 0.59 -0.13 -0.55 8.25 8.17 1o2dA1 ILE 226 HA 0.00 -0.01 0.42 -0.75 4.18 3.84 1o2dA1 ILE 226 HB -0.02 0.16 0.18 -0.04 1.89 2.17 1o2dA1 ILE 226 HG12 -0.01 -0.09 -0.04 -0.04 1.49 1.31 1o2dA1 ILE 226 HG13 0.01 0.07 0.00 -0.04 1.21 1.25 1o2dA1 ILE 226 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1o2dA1 ILE 226 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.76 1o2dA1 GLU 227 H -0.01 0.32 -0.32 -0.55 8.60 8.04 1o2dA1 GLU 227 HA -0.01 0.04 0.43 -0.75 4.29 3.99 1o2dA1 GLU 227 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 1o2dA1 GLU 227 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.01 1o2dA1 GLU 227 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1o2dA1 GLU 227 HG3 -0.02 0.24 0.12 -0.04 2.34 2.63 1o2dA1 GLY 228 H -0.01 0.46 -0.52 -0.55 8.43 7.82 1o2dA1 GLY 228 HA2 -0.02 0.09 0.24 -0.51 4.01 3.80 1o2dA1 GLY 228 HA3 -0.03 0.09 0.72 -0.51 4.01 4.28 1o2dA1 ASN 229 H -0.02 0.52 0.04 -0.55 8.53 8.51 1o2dA1 ASN 229 HA -0.06 0.02 0.47 -0.75 4.76 4.43 1o2dA1 ASN 229 HB2 -0.02 0.11 0.07 -0.04 2.88 2.99 1o2dA1 ASN 229 HB3 -0.01 -0.01 -0.07 -0.04 2.79 2.66 1o2dA1 ASN 229 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 1o2dA1 ASN 229 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 1o2dA1 ARG 230 H -0.13 0.15 0.24 -0.55 8.46 8.16 1o2dA1 ARG 230 HA -0.31 0.18 0.31 -0.75 4.34 3.77 1o2dA1 ARG 230 HB2 -0.21 -0.05 0.17 -0.04 1.90 1.76 1o2dA1 ARG 230 HB3 -0.44 -0.02 0.00 -0.04 1.80 1.30 1o2dA1 ARG 230 HG2 -1.12 0.06 0.05 -0.04 1.67 0.61 1o2dA1 ARG 230 HG3 -0.35 0.12 0.14 -0.04 1.67 1.54 1o2dA1 ARG 230 HD2 -0.23 -0.03 0.05 -0.04 3.22 2.97 1o2dA1 ARG 230 HD3 -0.56 -0.05 0.02 -0.04 3.22 2.59 1o2dA1 GLU 231 H -0.04 0.10 -0.03 -0.55 8.60 8.08 1o2dA1 GLU 231 HA 0.06 0.07 0.45 -0.75 4.29 4.12 1o2dA1 GLU 231 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1o2dA1 GLU 231 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 1o2dA1 GLU 231 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.30 1o2dA1 GLU 231 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1o2dA1 ALA 232 H 0.01 0.04 -0.37 -0.55 8.40 7.53 1o2dA1 ALA 232 HA 0.04 0.07 0.47 -0.75 4.34 4.16 1o2dA1 ALA 232 HB3 0.02 0.09 -0.04 -0.04 1.41 1.44 1o2dA1 ARG 233 H 0.05 0.42 -0.21 -0.55 8.46 8.17 1o2dA1 ARG 233 HA 0.10 0.07 0.52 -0.75 4.34 4.28 1o2dA1 ARG 233 HB2 0.17 0.01 0.07 -0.04 1.90 2.10 1o2dA1 ARG 233 HB3 0.19 -0.05 -0.08 -0.04 1.80 1.81 1o2dA1 ARG 233 HG2 0.07 -0.05 -0.01 -0.04 1.67 1.63 1o2dA1 ARG 233 HG3 0.03 0.15 -0.04 -0.04 1.67 1.76 1o2dA1 ARG 233 HD2 0.10 -0.06 -0.12 -0.04 3.22 3.09 1o2dA1 ARG 233 HD3 0.11 0.03 -0.11 -0.04 3.22 3.20 1o2dA1 LYS 234 H 0.18 0.44 -0.20 -0.55 8.42 8.29 1o2dA1 LYS 234 HA 0.31 -0.06 0.39 -0.75 4.32 4.21 1o2dA1 LYS 234 HB2 0.25 -0.04 0.08 -0.04 1.87 2.13 1o2dA1 LYS 234 HB3 0.17 0.14 0.13 -0.04 1.79 2.19 1o2dA1 LYS 234 HG2 0.27 0.04 -0.19 -0.04 1.46 1.53 1o2dA1 LYS 234 HG3 0.43 -0.09 0.00 -0.04 1.46 1.76 1o2dA1 LYS 234 HD2 0.16 0.02 -0.02 -0.04 1.69 1.81 1o2dA1 LYS 234 HD3 0.23 -0.01 -0.04 -0.04 1.68 1.83 1o2dA1 LYS 234 HE2 0.18 -0.10 -0.02 -0.04 2.99 3.02 1o2dA1 LYS 234 HE3 0.22 0.04 -0.04 -0.04 2.99 3.17 1o2dA1 LYS 235 H 0.12 0.43 -0.26 -0.55 8.42 8.16 1o2dA1 LYS 235 HA 0.07 -0.03 0.27 -0.75 4.32 3.88 1o2dA1 LYS 235 HB2 0.06 0.14 0.15 -0.04 1.87 2.18 1o2dA1 LYS 235 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 1o2dA1 LYS 235 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.37 1o2dA1 LYS 235 HG3 0.06 0.14 0.04 -0.04 1.46 1.66 1o2dA1 LYS 235 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1o2dA1 LYS 235 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1o2dA1 LYS 235 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1o2dA1 LYS 235 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1o2dA1 PHE 237 HA 0.14 -0.18 0.27 -0.75 4.62 4.09 1o2dA1 PHE 237 HB2 0.15 0.14 0.07 -0.04 3.15 3.47 1o2dA1 PHE 237 HB3 0.34 0.07 -0.02 -0.04 3.06 3.42 1o2dA1 PHE 237 HD2 -0.02 -0.04 -0.15 -0.04 7.28 7.03 1o2dA1 PHE 237 HE2 -0.09 -0.10 -0.39 -0.04 7.38 6.75 1o2dA1 PHE 237 HZ 0.03 0.26 -0.12 -0.04 7.32 7.45 1o2dA1 VAL 238 H 0.23 0.61 -0.71 -0.55 8.24 7.82 1o2dA1 VAL 238 HA -0.13 -0.02 0.54 -0.75 4.13 3.76 1o2dA1 VAL 238 HB -0.04 0.23 0.15 -0.04 2.12 2.42 1o2dA1 VAL 238 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 1o2dA1 VAL 238 HG23 -0.51 0.03 -0.03 -0.04 0.95 0.40 1o2dA1 ALA 239 H 0.08 0.68 0.30 -0.55 8.40 8.91 1o2dA1 ALA 239 HA 0.03 0.05 0.36 -0.75 4.34 4.02 1o2dA1 ALA 239 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 1o2dA1 SER 240 H 0.13 0.18 -0.38 -0.55 8.46 7.85 1o2dA1 SER 240 HA 0.13 0.10 0.38 -0.75 4.49 4.34 1o2dA1 SER 240 HB2 0.17 0.00 -0.17 -0.04 3.95 3.91 1o2dA1 SER 240 HB3 0.17 0.07 -0.27 -0.04 3.93 3.86 1o2dA1 CYS 241 H 0.03 0.44 -0.34 -0.55 8.50 8.08 1o2dA1 CYS 241 HA 0.01 -0.06 0.46 -0.75 4.58 4.24 1o2dA1 CYS 241 HB2 -0.08 -0.01 0.08 -0.04 2.97 2.91 1o2dA1 CYS 241 HB3 -0.04 0.17 0.16 -0.04 2.97 3.22 1o2dA1 LEU 242 H 0.00 0.56 -0.01 -0.55 8.37 8.38 1o2dA1 LEU 242 HA 0.01 0.01 0.35 -0.75 4.35 3.97 1o2dA1 LEU 242 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1o2dA1 LEU 242 HB3 0.01 0.04 0.00 -0.04 1.64 1.65 1o2dA1 LEU 242 HG -0.03 0.16 0.01 -0.04 1.64 1.73 1o2dA1 LEU 242 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1o2dA1 LEU 242 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1o2dA1 ALA 243 H 0.07 0.45 -0.33 -0.55 8.40 8.05 1o2dA1 ALA 243 HA 0.09 0.06 0.32 -0.75 4.34 4.05 1o2dA1 ALA 243 HB3 0.16 -0.05 0.05 -0.04 1.41 1.53 1o2dA1 GLY 244 H 0.09 0.36 -0.33 -0.55 8.43 8.01 1o2dA1 GLY 244 HA2 0.00 -0.05 0.34 -0.51 4.01 3.80 1o2dA1 GLY 244 HA3 0.04 -0.00 0.27 -0.51 4.01 3.81 1o2dA1 VAL 246 HA 0.06 -0.14 0.38 -0.75 4.13 3.68 1o2dA1 VAL 246 HB 0.07 0.18 0.06 -0.04 2.12 2.39 1o2dA1 VAL 246 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1o2dA1 VAL 246 HG23 0.06 0.07 0.02 -0.04 0.95 1.06 1o2dA1 ILE 247 H 0.02 0.59 -0.52 -0.55 8.25 7.79 1o2dA1 ILE 247 HA 0.02 0.05 0.40 -0.75 4.18 3.90 1o2dA1 ILE 247 HB -0.08 -0.17 -0.03 -0.04 1.89 1.57 1o2dA1 ILE 247 HG12 -0.17 0.22 0.04 -0.04 1.49 1.54 1o2dA1 ILE 247 HG13 -0.00 0.12 -0.06 -0.04 1.21 1.23 1o2dA1 ILE 247 HG23 -0.08 0.04 -0.03 -0.04 0.93 0.82 1o2dA1 ILE 247 HD13 -0.56 -0.05 -0.09 -0.04 0.88 0.14 1o2dA1 ALA 248 H 0.02 0.68 0.22 -0.55 8.40 8.77 1o2dA1 ALA 248 HA -0.11 -0.05 0.62 -0.75 4.34 4.04 1o2dA1 ALA 248 HB3 0.06 0.03 0.13 -0.04 1.41 1.60 1o2dA1 GLN 249 H 0.03 0.44 -0.31 -0.55 8.47 8.09 1o2dA1 GLN 249 HA 0.04 0.13 0.85 -0.75 4.36 4.62 1o2dA1 GLN 249 HB2 0.05 0.10 0.13 -0.04 2.15 2.39 1o2dA1 GLN 249 HB3 0.07 -0.01 0.14 -0.04 2.02 2.18 1o2dA1 GLN 249 HG2 0.02 0.09 0.04 -0.04 2.40 2.51 1o2dA1 GLN 249 HG3 0.13 -0.16 0.05 -0.04 2.39 2.37 1o2dA1 GLN 249 HE21 -0.50 0.35 -0.09 -0.04 6.97 6.69 1o2dA1 GLN 249 HE22 -0.18 0.03 -0.17 -0.04 7.69 7.33 1o2dA1 THR 250 H 0.05 0.19 0.10 -0.55 8.28 8.07 1o2dA1 THR 250 HA 0.04 0.23 0.68 -0.75 4.39 4.58 1o2dA1 THR 250 HB 0.01 -0.11 -0.07 -0.04 4.32 4.12 1o2dA1 THR 250 HG23 0.03 0.09 -0.14 -0.04 1.22 1.15 1o2dA1 GLY 251 H 0.07 0.55 0.11 -0.55 8.43 8.61 1o2dA1 GLY 251 HA2 -0.16 -0.01 0.34 -0.51 4.01 3.67 1o2dA1 GLY 251 HA3 -0.10 0.07 0.70 -0.51 4.01 4.16 1o2dA1 THR 252 H -0.18 0.04 0.10 -0.55 8.28 7.68 1o2dA1 THR 252 HA -0.07 0.25 0.72 -0.75 4.39 4.54 1o2dA1 THR 252 HB -0.15 -0.22 0.14 -0.04 4.32 4.05 1o2dA1 THR 252 HG23 -0.46 0.02 -0.13 -0.04 1.22 0.61 1o2dA1 THR 253 H 0.04 0.00 0.11 -0.55 8.28 7.88 1o2dA1 THR 253 HA 0.04 0.42 0.84 -0.75 4.39 4.94 1o2dA1 THR 253 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 1o2dA1 THR 253 HG23 0.02 0.08 -0.13 -0.04 1.22 1.15 1o2dA1 LEU 254 H -0.11 0.35 0.04 -0.55 8.37 8.09 1o2dA1 LEU 254 HA -0.22 -0.01 0.33 -0.75 4.35 3.70 1o2dA1 LEU 254 HB2 -0.40 0.11 0.02 -0.04 1.64 1.33 1o2dA1 LEU 254 HB3 -0.42 0.06 0.01 -0.04 1.64 1.25 1o2dA1 LEU 254 HG -0.31 -0.05 -0.14 -0.04 1.64 1.10 1o2dA1 LEU 254 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.70 1o2dA1 LEU 254 HD23 -0.89 0.03 -0.07 -0.04 0.89 -0.09 1o2dA1 ALA 255 H -0.08 0.14 -0.33 -0.55 8.40 7.58 1o2dA1 ALA 255 HA -0.14 0.11 0.28 -0.75 4.34 3.85 1o2dA1 ALA 255 HB3 -0.03 0.06 -0.02 -0.04 1.41 1.39 1o2dA1 HIS 256 H 0.06 0.15 -0.21 -0.55 8.41 7.86 1o2dA1 HIS 256 HA -0.20 0.00 0.42 -0.75 4.63 4.10 1o2dA1 HIS 256 HB2 -0.06 0.00 0.10 -0.04 3.26 3.26 1o2dA1 HIS 256 HB3 -0.21 0.00 -0.11 -0.04 3.20 2.83 1o2dA1 HIS 256 HD2 0.32 0.00 -0.08 -0.04 6.97 7.16 1o2dA1 HIS 256 HE1 0.11 0.05 -0.12 -0.04 7.75 7.74 1o2dA1 ALA 257 H -0.51 0.30 -0.20 -0.55 8.40 7.45 1o2dA1 ALA 257 HA -0.93 0.03 0.37 -0.75 4.34 3.06 1o2dA1 ALA 257 HB3 -0.75 0.02 0.07 -0.04 1.41 0.71 1o2dA1 LEU 258 H -0.28 0.63 -0.16 -0.55 8.37 8.01 1o2dA1 LEU 258 HA -0.05 0.02 0.39 -0.75 4.35 3.96 1o2dA1 LEU 258 HB2 -0.24 0.11 0.04 -0.04 1.64 1.51 1o2dA1 LEU 258 HB3 -0.42 -0.05 0.00 -0.04 1.64 1.13 1o2dA1 LEU 258 HG -0.23 0.16 -0.01 -0.04 1.64 1.53 1o2dA1 LEU 258 HD13 -0.31 -0.01 -0.10 -0.04 0.93 0.47 1o2dA1 LEU 258 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.71 1o2dA1 GLY 259 H -0.27 0.38 -0.37 -0.55 8.43 7.63 1o2dA1 GLY 259 HA2 -0.12 0.10 0.36 -0.51 4.01 3.83 1o2dA1 GLY 259 HA3 -0.19 0.02 0.09 -0.51 4.01 3.42 1o2dA1 TYR 260 H -0.17 0.44 -0.38 -0.55 8.29 7.63 1o2dA1 TYR 260 HA -0.04 -0.06 0.19 -0.75 4.56 3.90 1o2dA1 TYR 260 HB2 -0.08 0.24 0.18 -0.04 3.06 3.37 1o2dA1 TYR 260 HB3 -0.05 -0.15 0.03 -0.04 2.98 2.77 1o2dA1 TYR 260 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.10 1o2dA1 TYR 260 HE2 0.08 -0.05 -0.11 -0.04 6.85 6.73 1o2dA1 PRO 261 HA -0.18 0.03 0.57 -0.51 4.44 4.34 1o2dA1 PRO 261 HB2 -1.74 0.00 -0.09 -0.04 2.28 0.41 1o2dA1 PRO 261 HB3 -0.43 0.01 0.08 -0.04 2.02 1.64 1o2dA1 PRO 261 HG2 -0.77 0.15 0.01 -0.04 2.03 1.38 1o2dA1 PRO 261 HG3 -0.38 0.01 0.05 -0.04 2.03 1.68 1o2dA1 PRO 261 HD2 -0.11 0.26 -0.20 -0.04 3.68 3.59 1o2dA1 PRO 261 HD3 -0.03 0.10 0.10 -0.04 3.65 3.78 1o2dA1 LEU 262 H -0.38 0.38 -0.35 -0.55 8.37 7.48 1o2dA1 LEU 262 HA -0.34 0.01 0.51 -0.75 4.35 3.77 1o2dA1 LEU 262 HB2 -0.14 0.17 0.07 -0.04 1.64 1.70 1o2dA1 LEU 262 HB3 -0.12 -0.04 -0.00 -0.04 1.64 1.44 1o2dA1 LEU 262 HG -0.26 0.13 0.05 -0.04 1.64 1.51 1o2dA1 LEU 262 HD13 0.00 0.02 -0.01 -0.04 0.93 0.89 1o2dA1 LEU 262 HD23 -0.57 -0.04 -0.08 -0.04 0.89 0.16 1o2dA1 THR 263 H -0.07 0.46 -0.16 -0.55 8.28 7.97 1o2dA1 THR 263 HA -0.01 0.21 0.55 -0.75 4.39 4.38 1o2dA1 THR 263 HB 0.05 0.14 0.16 -0.04 4.32 4.62 1o2dA1 THR 263 HG23 0.04 -0.04 -0.13 -0.04 1.22 1.05 1o2dA1 THR 264 H -0.05 0.42 0.03 -0.55 8.28 8.13 1o2dA1 THR 264 HA -0.01 0.06 0.24 -0.75 4.39 3.93 1o2dA1 THR 264 HB -0.02 0.02 0.08 -0.04 4.32 4.36 1o2dA1 THR 264 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 1o2dA1 GLU 265 H -0.05 0.52 -0.11 -0.55 8.60 8.42 1o2dA1 GLU 265 HA 0.05 0.19 0.90 -0.75 4.29 4.67 1o2dA1 GLU 265 HB2 0.16 0.16 0.09 -0.04 2.09 2.45 1o2dA1 GLU 265 HB3 0.21 -0.09 0.07 -0.04 1.99 2.14 1o2dA1 GLU 265 HG2 0.10 0.02 -0.06 -0.04 2.34 2.36 1o2dA1 GLU 265 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.26 1o2dA1 LYS 266 H -0.01 0.28 -0.10 -0.55 8.42 8.04 1o2dA1 LYS 266 HA 0.06 0.18 0.96 -0.75 4.32 4.77 1o2dA1 LYS 266 HB2 -0.01 0.13 0.17 -0.04 1.87 2.12 1o2dA1 LYS 266 HB3 0.06 -0.03 0.18 -0.04 1.79 1.95 1o2dA1 LYS 266 HG2 0.19 -0.07 -0.22 -0.04 1.46 1.32 1o2dA1 LYS 266 HG3 0.22 -0.02 -0.04 -0.04 1.46 1.58 1o2dA1 LYS 266 HD2 0.15 0.01 0.05 -0.04 1.69 1.86 1o2dA1 LYS 266 HD3 0.12 0.09 0.02 -0.04 1.68 1.88 1o2dA1 LYS 266 HE2 0.31 -0.03 -0.09 -0.04 2.99 3.14 1o2dA1 LYS 266 HE3 0.40 -0.07 0.01 -0.04 2.99 3.29 1o2dA1 GLY 267 H 0.00 0.20 -0.15 -0.55 8.43 7.95 1o2dA1 GLY 267 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 1o2dA1 GLY 267 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1o2dA1 ILE 268 H -0.02 0.40 -0.20 -0.55 8.25 7.88 1o2dA1 ILE 268 HA -0.02 0.07 0.51 -0.75 4.18 3.99 1o2dA1 ILE 268 HB -0.05 -0.06 -0.24 -0.04 1.89 1.50 1o2dA1 ILE 268 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.33 1o2dA1 ILE 268 HG13 -0.01 0.10 -0.24 -0.04 1.21 1.01 1o2dA1 ILE 268 HG23 -0.06 0.04 -0.24 -0.04 0.93 0.63 1o2dA1 ILE 268 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1o2dA1 LYS 269 H -0.01 0.15 0.14 -0.55 8.42 8.14 1o2dA1 LYS 269 HA 0.03 0.06 0.31 -0.75 4.32 3.97 1o2dA1 LYS 269 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.92 1o2dA1 LYS 269 HB3 0.02 -0.13 0.04 -0.04 1.79 1.68 1o2dA1 LYS 269 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1o2dA1 LYS 269 HG3 0.00 0.13 0.10 -0.04 1.46 1.65 1o2dA1 LYS 269 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1o2dA1 LYS 269 HD3 0.01 -0.08 0.02 -0.04 1.68 1.60 1o2dA1 LYS 269 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.99 1o2dA1 LYS 269 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 1o2dA1 HIS 270 H 0.13 0.10 0.13 -0.55 8.41 8.23 1o2dA1 HIS 270 HA -0.02 0.15 0.23 -0.75 4.63 4.23 1o2dA1 HIS 270 HB2 0.04 0.05 0.09 -0.04 3.26 3.40 1o2dA1 HIS 270 HB3 0.03 -0.12 0.10 -0.04 3.20 3.16 1o2dA1 HIS 270 HD2 0.08 -0.07 -0.12 -0.04 6.97 6.82 1o2dA1 HIS 270 HE1 -0.14 0.02 -0.07 -0.04 7.75 7.52 1o2dA1 GLY 271 H -0.03 0.01 -0.20 -0.55 8.43 7.66 1o2dA1 GLY 271 HA2 -0.41 0.08 0.36 -0.51 4.01 3.53 1o2dA1 GLY 271 HA3 -0.13 0.25 0.31 -0.51 4.01 3.93 1o2dA1 LYS 272 H -0.10 -0.01 -0.21 -0.55 8.42 7.55 1o2dA1 LYS 272 HA -0.15 0.07 0.40 -0.75 4.32 3.89 1o2dA1 LYS 272 HB2 -0.08 -0.09 0.05 -0.04 1.87 1.71 1o2dA1 LYS 272 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 1o2dA1 LYS 272 HG2 -0.12 0.04 -0.28 -0.04 1.46 1.06 1o2dA1 LYS 272 HG3 -0.15 0.07 0.01 -0.04 1.46 1.35 1o2dA1 LYS 272 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1o2dA1 LYS 272 HD3 -0.07 0.00 -0.04 -0.04 1.68 1.54 1o2dA1 LYS 272 HE2 -0.09 0.14 0.02 -0.04 2.99 3.03 1o2dA1 LYS 272 HE3 -0.06 -0.15 -0.00 -0.04 2.99 2.74 1o2dA1 ALA 273 H -0.14 0.41 -0.36 -0.55 8.40 7.76 1o2dA1 ALA 273 HA -0.11 0.07 0.31 -0.75 4.34 3.86 1o2dA1 ALA 273 HB3 -0.11 0.00 -0.04 -0.04 1.41 1.22 1o2dA1 THR 274 H -0.35 0.46 -0.13 -0.55 8.28 7.72 1o2dA1 THR 274 HA -0.25 0.06 0.35 -0.75 4.39 3.80 1o2dA1 THR 274 HB -0.42 0.09 0.04 -0.04 4.32 3.99 1o2dA1 THR 274 HG23 -0.26 -0.04 -0.31 -0.04 1.22 0.57 1o2dA1 GLY 275 H -0.21 0.53 -0.25 -0.55 8.43 7.96 1o2dA1 GLY 275 HA2 -0.11 -0.06 0.18 -0.51 4.01 3.51 1o2dA1 GLY 275 HA3 -0.14 0.03 0.20 -0.51 4.01 3.58 1o2dA1 VAL 277 HA 0.26 -0.10 0.30 -0.75 4.13 3.84 1o2dA1 VAL 277 HB -0.06 -0.15 -0.03 -0.04 2.12 1.84 1o2dA1 VAL 277 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.85 1o2dA1 VAL 277 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 1o2dA1 LEU 278 H -0.01 0.56 -1.03 -0.55 8.37 7.34 1o2dA1 LEU 278 HA -0.01 -0.15 0.23 -0.75 4.35 3.66 1o2dA1 LEU 278 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.55 1o2dA1 LEU 278 HB3 -0.05 0.16 0.07 -0.04 1.64 1.78 1o2dA1 LEU 278 HG -0.05 -0.00 -0.28 -0.04 1.64 1.27 1o2dA1 LEU 278 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1o2dA1 LEU 278 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1o2dA1 PRO 279 HA -0.15 0.05 0.38 -0.51 4.44 4.20 1o2dA1 PRO 279 HB2 -0.86 0.03 -0.06 -0.04 2.28 1.36 1o2dA1 PRO 279 HB3 -0.28 -0.15 0.07 -0.04 2.02 1.62 1o2dA1 PRO 279 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 1o2dA1 PRO 279 HG3 -0.09 -0.04 -0.04 -0.04 2.03 1.81 1o2dA1 PRO 279 HD2 0.04 0.13 0.05 -0.04 3.68 3.86 1o2dA1 PRO 279 HD3 -0.03 0.29 0.20 -0.04 3.65 4.07 1o2dA1 PHE 280 H -0.10 0.28 -0.35 -0.55 8.34 7.62 1o2dA1 PHE 280 HA 0.02 0.08 0.61 -0.75 4.62 4.58 1o2dA1 PHE 280 HB2 0.01 0.13 0.11 -0.04 3.15 3.37 1o2dA1 PHE 280 HB3 0.02 -0.10 0.05 -0.04 3.06 2.99 1o2dA1 PHE 280 HD2 0.04 0.06 -0.02 -0.04 7.28 7.32 1o2dA1 PHE 280 HE2 0.02 0.02 -0.09 -0.04 7.38 7.28 1o2dA1 PHE 280 HZ -0.15 -0.00 -0.12 -0.04 7.32 7.01 1o2dA1 VAL 281 H 0.10 0.46 -0.08 -0.55 8.24 8.18 1o2dA1 VAL 281 HA 0.25 -0.02 0.38 -0.75 4.13 3.99 1o2dA1 VAL 281 HB 0.04 0.19 0.09 -0.04 2.12 2.39 1o2dA1 VAL 281 HG13 0.04 -0.06 0.01 -0.04 0.97 0.93 1o2dA1 VAL 281 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.75 1o2dA1 GLU 283 HA 0.01 -0.10 0.31 -0.75 4.29 3.75 1o2dA1 GLU 283 HB2 0.07 0.13 0.05 -0.04 2.09 2.31 1o2dA1 GLU 283 HB3 0.04 -0.11 -0.03 -0.04 1.99 1.85 1o2dA1 GLU 283 HG2 -0.05 0.21 0.16 -0.04 2.34 2.63 1o2dA1 GLU 283 HG3 0.04 -0.10 0.04 -0.04 2.34 2.27 1o2dA1 VAL 284 H 0.06 0.45 -0.85 -0.55 8.24 7.34 1o2dA1 VAL 284 HA -0.11 -0.01 0.57 -0.75 4.13 3.83 1o2dA1 VAL 284 HB -0.12 0.21 0.15 -0.04 2.12 2.32 1o2dA1 VAL 284 HG13 -0.89 -0.05 0.05 -0.04 0.97 0.04 1o2dA1 VAL 284 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.83 1o2dA1 LYS 286 HA 0.01 -0.13 0.03 -0.75 4.32 3.47 1o2dA1 LYS 286 HB2 -0.01 0.27 -0.20 -0.04 1.87 1.89 1o2dA1 LYS 286 HB3 -0.00 -0.08 -0.10 -0.04 1.79 1.57 1o2dA1 LYS 286 HG2 0.01 -0.09 0.03 -0.04 1.46 1.37 1o2dA1 LYS 286 HG3 0.01 0.07 -0.00 -0.04 1.46 1.49 1o2dA1 LYS 286 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1o2dA1 LYS 286 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 1o2dA1 LYS 286 HE2 -0.00 0.15 -0.03 -0.04 2.99 3.07 1o2dA1 LYS 286 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1o2dA1 GLU 287 H -0.04 0.65 0.35 -0.55 8.60 9.02 1o2dA1 GLU 287 HA -0.02 0.02 0.60 -0.75 4.29 4.13 1o2dA1 GLU 287 HB2 -0.06 -0.00 0.22 -0.04 2.09 2.20 1o2dA1 GLU 287 HB3 -0.04 -0.09 0.13 -0.04 1.99 1.95 1o2dA1 GLU 287 HG2 -0.05 -0.09 0.11 -0.04 2.34 2.28 1o2dA1 GLU 287 HG3 -0.06 0.20 0.15 -0.04 2.34 2.58 1o2dA1 GLU 288 H -0.01 0.08 -0.26 -0.55 8.60 7.87 1o2dA1 GLU 288 HA -0.01 0.18 0.86 -0.75 4.29 4.56 1o2dA1 GLU 288 HB2 -0.00 -0.06 -0.03 -0.04 2.09 1.96 1o2dA1 GLU 288 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1o2dA1 GLU 288 HG2 0.00 0.07 -0.15 -0.04 2.34 2.22 1o2dA1 GLU 288 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1o2dA1 ILE 289 H 0.00 0.06 -0.14 -0.55 8.25 7.62 1o2dA1 ILE 289 HA -0.01 0.20 0.90 -0.75 4.18 4.52 1o2dA1 ILE 289 HB -0.03 -0.13 0.17 -0.04 1.89 1.86 1o2dA1 ILE 289 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.38 1o2dA1 ILE 289 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 1o2dA1 ILE 289 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 1o2dA1 ILE 289 HD13 -0.01 0.05 0.03 -0.04 0.88 0.91 1o2dA1 PRO 290 HA 0.01 0.08 0.43 -0.51 4.44 4.46 1o2dA1 PRO 290 HB2 0.00 -0.04 0.01 -0.04 2.28 2.22 1o2dA1 PRO 290 HB3 0.00 0.19 0.14 -0.04 2.02 2.31 1o2dA1 PRO 290 HG2 -0.00 -0.08 0.05 -0.04 2.03 1.96 1o2dA1 PRO 290 HG3 -0.00 0.09 0.02 -0.04 2.03 2.09 1o2dA1 PRO 290 HD2 -0.00 0.19 -0.19 -0.04 3.68 3.64 1o2dA1 PRO 290 HD3 -0.00 0.34 -0.33 -0.04 3.65 3.62 1o2dA1 GLU 291 H 0.00 0.17 -0.21 -0.55 8.60 8.01 1o2dA1 GLU 291 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1o2dA1 GLU 291 HB2 -0.00 0.03 0.06 -0.04 2.09 2.13 1o2dA1 GLU 291 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 1o2dA1 GLU 291 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1o2dA1 GLU 291 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1o2dA1 LYS 292 H 0.00 0.16 -0.18 -0.55 8.42 7.84 1o2dA1 LYS 292 HA 0.13 0.05 0.47 -0.75 4.32 4.22 1o2dA1 LYS 292 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 1o2dA1 LYS 292 HB3 -0.03 0.07 -0.08 -0.04 1.79 1.71 1o2dA1 LYS 292 HG2 -0.13 -0.05 0.00 -0.04 1.46 1.24 1o2dA1 LYS 292 HG3 -0.10 -0.08 0.01 -0.04 1.46 1.24 1o2dA1 LYS 292 HD2 -0.25 0.02 0.01 -0.04 1.69 1.43 1o2dA1 LYS 292 HD3 -0.60 0.15 -0.03 -0.04 1.68 1.15 1o2dA1 LYS 292 HE2 -0.83 -0.11 -0.01 -0.04 2.99 1.99 1o2dA1 LYS 292 HE3 -0.29 -0.09 -0.02 -0.04 2.99 2.56 1o2dA1 VAL 293 H 0.04 0.48 -0.12 -0.55 8.24 8.08 1o2dA1 VAL 293 HA 0.08 0.04 0.47 -0.75 4.13 3.97 1o2dA1 VAL 293 HB 0.03 0.05 0.15 -0.04 2.12 2.31 1o2dA1 VAL 293 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1o2dA1 VAL 293 HG23 0.04 0.06 -0.01 -0.04 0.95 0.99 1o2dA1 ASP 294 H 0.04 0.60 -0.14 -0.55 8.40 8.35 1o2dA1 ASP 294 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 1o2dA1 ASP 294 HB2 0.02 0.15 0.18 -0.04 2.71 3.02 1o2dA1 ASP 294 HB3 0.01 -0.07 -0.00 -0.04 2.70 2.60 1o2dA1 THR 295 H 0.07 0.47 -0.23 -0.55 8.28 8.04 1o2dA1 THR 295 HA 0.03 -0.02 0.44 -0.75 4.39 4.08 1o2dA1 THR 295 HB 0.19 0.19 0.19 -0.04 4.32 4.85 1o2dA1 THR 295 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1o2dA1 VAL 296 H 0.11 0.54 -0.13 -0.55 8.24 8.21 1o2dA1 VAL 296 HA 0.04 0.05 0.39 -0.75 4.13 3.86 1o2dA1 VAL 296 HB 0.10 0.12 0.16 -0.04 2.12 2.46 1o2dA1 VAL 296 HG13 0.14 -0.03 -0.14 -0.04 0.97 0.89 1o2dA1 VAL 296 HG23 0.17 0.06 0.01 -0.04 0.95 1.14 1o2dA1 ASN 297 H 0.07 0.63 -0.12 -0.55 8.53 8.57 1o2dA1 ASN 297 HA 0.08 -0.17 0.31 -0.75 4.76 4.23 1o2dA1 ASN 297 HB2 0.05 0.15 0.11 -0.04 2.88 3.14 1o2dA1 ASN 297 HB3 0.04 0.16 -0.18 -0.04 2.79 2.76 1o2dA1 ASN 297 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1o2dA1 ASN 297 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 1o2dA1 HIS 298 H 0.11 0.60 -0.30 -0.55 8.41 8.28 1o2dA1 HIS 298 HA -0.06 -0.05 0.36 -0.75 4.63 4.13 1o2dA1 HIS 298 HB2 -0.03 0.04 0.09 -0.04 3.26 3.33 1o2dA1 HIS 298 HB3 -0.06 0.15 0.16 -0.04 3.20 3.41 1o2dA1 HIS 298 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.86 1o2dA1 HIS 298 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.58 1o2dA1 ILE 299 H -0.05 0.59 -0.10 -0.55 8.25 8.14 1o2dA1 ILE 299 HA -0.35 0.00 0.45 -0.75 4.18 3.52 1o2dA1 ILE 299 HB -0.30 0.09 0.17 -0.04 1.89 1.81 1o2dA1 ILE 299 HG12 -0.17 -0.06 0.07 -0.04 1.49 1.29 1o2dA1 ILE 299 HG13 -0.08 0.05 0.09 -0.04 1.21 1.24 1o2dA1 ILE 299 HG23 -0.69 -0.00 -0.04 -0.04 0.93 0.15 1o2dA1 ILE 299 HD13 -0.22 0.01 -0.01 -0.04 0.88 0.62 1o2dA1 PHE 300 H -0.10 0.42 -0.33 -0.55 8.34 7.77 1o2dA1 PHE 300 HA -0.78 0.16 0.64 -0.75 4.62 3.88 1o2dA1 PHE 300 HB2 -0.18 -0.02 -0.00 -0.04 3.15 2.90 1o2dA1 PHE 300 HB3 -0.32 -0.05 0.11 -0.04 3.06 2.76 1o2dA1 PHE 300 HD2 -0.70 0.14 -0.01 -0.04 7.28 6.67 1o2dA1 PHE 300 HE2 -0.17 -0.01 -0.12 -0.04 7.38 7.04 1o2dA1 PHE 300 HZ -0.07 0.02 -0.11 -0.04 7.32 7.11 1o2dA1 GLY 301 H -0.47 0.48 -0.65 -0.55 8.43 7.25 1o2dA1 GLY 301 HA2 -0.19 0.03 0.29 -0.51 4.01 3.63 1o2dA1 GLY 301 HA3 0.02 0.07 0.54 -0.51 4.01 4.12 1o2dA1 GLY 302 H -0.08 0.57 -0.17 -0.55 8.43 8.20 1o2dA1 GLY 302 HA2 -0.00 -0.04 0.21 -0.51 4.01 3.67 1o2dA1 GLY 302 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 1o2dA1 SER 303 H 0.05 0.34 -0.32 -0.55 8.46 7.99 1o2dA1 SER 303 HA 0.03 0.10 0.70 -0.75 4.49 4.55 1o2dA1 SER 303 HB2 0.03 0.19 -0.17 -0.04 3.95 3.96 1o2dA1 SER 303 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 1o2dA1 LEU 304 H 0.01 0.21 0.11 -0.55 8.37 8.16 1o2dA1 LEU 304 HA -0.01 0.16 0.52 -0.75 4.35 4.27 1o2dA1 LEU 304 HB2 -0.14 0.09 0.02 -0.04 1.64 1.56 1o2dA1 LEU 304 HB3 -0.09 -0.00 0.09 -0.04 1.64 1.60 1o2dA1 LEU 304 HG -0.13 -0.01 -0.24 -0.04 1.64 1.21 1o2dA1 LEU 304 HD13 -0.74 0.00 0.01 -0.04 0.93 0.16 1o2dA1 LEU 304 HD23 -0.20 0.02 -0.11 -0.04 0.89 0.56 1o2dA1 LEU 305 H -0.04 0.12 -0.07 -0.55 8.37 7.83 1o2dA1 LEU 305 HA 0.01 0.12 0.41 -0.75 4.35 4.13 1o2dA1 LEU 305 HB2 -0.19 0.07 0.08 -0.04 1.64 1.56 1o2dA1 LEU 305 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 1o2dA1 LEU 305 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 1o2dA1 LEU 305 HD13 -0.16 0.01 -0.01 -0.04 0.93 0.73 1o2dA1 LEU 305 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.69 1o2dA1 LYS 306 H 0.04 0.08 -0.28 -0.55 8.42 7.71 1o2dA1 LYS 306 HA 0.05 0.03 0.43 -0.75 4.32 4.08 1o2dA1 LYS 306 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 1o2dA1 LYS 306 HB3 0.09 0.15 0.04 -0.04 1.79 2.03 1o2dA1 LYS 306 HG2 0.07 0.04 -0.18 -0.04 1.46 1.35 1o2dA1 LYS 306 HG3 0.04 -0.05 0.02 -0.04 1.46 1.44 1o2dA1 LYS 306 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1o2dA1 LYS 306 HD3 0.06 0.06 -0.06 -0.04 1.68 1.70 1o2dA1 LYS 306 HE2 0.06 0.03 -0.04 -0.04 2.99 2.99 1o2dA1 LYS 306 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1o2dA1 PHE 307 H 0.23 0.49 -0.15 -0.55 8.34 8.37 1o2dA1 PHE 307 HA 0.07 0.02 0.43 -0.75 4.62 4.39 1o2dA1 PHE 307 HB2 0.16 0.21 0.21 -0.04 3.15 3.68 1o2dA1 PHE 307 HB3 0.02 0.07 0.24 -0.04 3.06 3.35 1o2dA1 PHE 307 HD2 0.07 0.01 -0.03 -0.04 7.28 7.28 1o2dA1 PHE 307 HE2 0.03 0.03 -0.02 -0.04 7.38 7.39 1o2dA1 PHE 307 HZ 0.12 0.04 -0.01 -0.04 7.32 7.43 1o2dA1 LEU 308 H 0.16 0.58 -0.11 -0.55 8.37 8.46 1o2dA1 LEU 308 HA -0.10 0.03 0.47 -0.75 4.35 4.00 1o2dA1 LEU 308 HB2 0.18 0.11 0.15 -0.04 1.64 2.04 1o2dA1 LEU 308 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1o2dA1 LEU 308 HG 0.09 0.13 0.06 -0.04 1.64 1.87 1o2dA1 LEU 308 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1o2dA1 LEU 308 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1o2dA1 LYS 309 H 0.12 0.61 -0.08 -0.55 8.42 8.52 1o2dA1 LYS 309 HA 0.25 -0.07 0.45 -0.75 4.32 4.20 1o2dA1 LYS 309 HB2 0.05 0.08 0.19 -0.04 1.87 2.15 1o2dA1 LYS 309 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 1o2dA1 LYS 309 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1o2dA1 LYS 309 HG3 0.03 0.23 0.03 -0.04 1.46 1.71 1o2dA1 LYS 309 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 1o2dA1 LYS 309 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1o2dA1 LYS 309 HE2 -0.36 0.04 -0.05 -0.04 2.99 2.58 1o2dA1 LYS 309 HE3 -0.11 -0.03 -0.09 -0.04 2.99 2.71 1o2dA1 GLU 310 H 0.00 0.65 -0.17 -0.55 8.60 8.54 1o2dA1 GLU 310 HA -0.01 -0.01 0.40 -0.75 4.29 3.91 1o2dA1 GLU 310 HB2 -0.08 0.20 0.16 -0.04 2.09 2.33 1o2dA1 GLU 310 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.86 1o2dA1 GLU 310 HG2 0.01 -0.08 0.05 -0.04 2.34 2.27 1o2dA1 GLU 310 HG3 0.02 0.06 0.07 -0.04 2.34 2.45 1o2dA1 LEU 311 H -0.13 0.32 -0.41 -0.55 8.37 7.60 1o2dA1 LEU 311 HA -0.12 0.08 0.67 -0.75 4.35 4.24 1o2dA1 LEU 311 HB2 -0.19 0.08 0.11 -0.04 1.64 1.60 1o2dA1 LEU 311 HB3 -0.14 -0.08 0.11 -0.04 1.64 1.49 1o2dA1 LEU 311 HG -0.56 0.22 0.03 -0.04 1.64 1.29 1o2dA1 LEU 311 HD13 -0.41 -0.03 -0.06 -0.04 0.93 0.39 1o2dA1 LEU 311 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 1o2dA1 GLY 312 H -0.01 0.46 -0.42 -0.55 8.43 7.90 1o2dA1 GLY 312 HA2 0.02 0.04 0.30 -0.51 4.01 3.87 1o2dA1 GLY 312 HA3 -0.01 0.02 0.43 -0.51 4.01 3.94 1o2dA1 LEU 313 H -0.02 0.39 -0.00 -0.55 8.37 8.20 1o2dA1 LEU 313 HA -0.11 0.02 0.19 -0.75 4.35 3.69 1o2dA1 LEU 313 HB2 -0.14 0.05 0.05 -0.04 1.64 1.56 1o2dA1 LEU 313 HB3 -0.37 -0.03 -0.10 -0.04 1.64 1.10 1o2dA1 LEU 313 HG -0.34 0.03 -0.07 -0.04 1.64 1.22 1o2dA1 LEU 313 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.70 1o2dA1 LEU 313 HD23 -0.31 -0.00 -0.02 -0.04 0.89 0.51 1o2dA1 TYR 314 H 0.15 -0.00 -0.22 -0.55 8.29 7.67 1o2dA1 TYR 314 HA 0.02 0.13 0.37 -0.75 4.56 4.33 1o2dA1 TYR 314 HB2 0.02 -0.07 0.03 -0.04 3.06 3.00 1o2dA1 TYR 314 HB3 0.03 0.04 -0.01 -0.04 2.98 3.00 1o2dA1 TYR 314 HD2 0.04 0.08 -0.02 -0.04 7.15 7.22 1o2dA1 TYR 314 HE2 0.11 -0.01 -0.07 -0.04 6.85 6.84 1o2dA1 GLU 315 H 0.11 0.39 0.21 -0.55 8.60 8.76 1o2dA1 GLU 315 HA 0.06 0.04 0.51 -0.75 4.29 4.14 1o2dA1 GLU 315 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 1o2dA1 GLU 315 HB3 0.02 0.13 -0.09 -0.04 1.99 2.01 1o2dA1 LYS 316 H 0.04 0.08 0.11 -0.55 8.42 8.09 1o2dA1 LYS 316 HA 0.05 0.15 0.48 -0.75 4.32 4.25 1o2dA1 VAL 317 H 0.06 0.43 0.24 -0.55 8.24 8.42 1o2dA1 VAL 317 HA 0.06 0.13 0.83 -0.75 4.13 4.40 1o2dA1 VAL 317 HB 0.11 -0.02 0.12 -0.04 2.12 2.28 1o2dA1 VAL 317 HG13 0.13 0.01 -0.11 -0.04 0.97 0.96 1o2dA1 VAL 317 HG23 0.06 0.07 -0.17 -0.04 0.95 0.87 1o2dA1 ALA 318 H 0.05 0.17 0.05 -0.55 8.40 8.12 1o2dA1 ALA 318 HA 0.02 0.05 0.66 -0.75 4.34 4.32 1o2dA1 ALA 318 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1o2dA1 VAL 319 H -0.01 0.22 0.14 -0.55 8.24 8.04 1o2dA1 VAL 319 HA -0.10 0.14 0.80 -0.75 4.13 4.23 1o2dA1 VAL 319 HB -0.05 -0.09 0.01 -0.04 2.12 1.94 1o2dA1 VAL 319 HG13 -0.44 0.03 -0.12 -0.04 0.97 0.41 1o2dA1 VAL 319 HG23 0.16 0.10 -0.38 -0.04 0.95 0.79 1o2dA1 SER 320 H -0.20 0.16 0.11 -0.55 8.46 7.98 1o2dA1 SER 320 HA -0.10 0.21 0.75 -0.75 4.49 4.60 1o2dA1 SER 320 HB2 -0.10 -0.02 0.16 -0.04 3.95 3.94 1o2dA1 SER 320 HB3 -0.09 0.15 0.09 -0.04 3.93 4.03 1o2dA1 SER 321 H -0.10 0.22 0.17 -0.55 8.46 8.20 1o2dA1 SER 321 HA -0.13 0.12 0.46 -0.75 4.49 4.18 1o2dA1 SER 321 HB2 -0.07 0.06 0.15 -0.04 3.95 4.04 1o2dA1 SER 321 HB3 -0.08 0.00 0.12 -0.04 3.93 3.93 1o2dA1 GLU 322 H -0.13 0.09 -0.12 -0.55 8.60 7.89 1o2dA1 GLU 322 HA -0.12 0.11 0.31 -0.75 4.29 3.83 1o2dA1 GLU 323 H -0.31 0.00 -0.27 -0.55 8.60 7.48 1o2dA1 GLU 323 HA -0.54 0.11 0.41 -0.75 4.29 3.52 1o2dA1 GLU 323 HB2 -0.63 -0.03 0.15 -0.04 2.09 1.54 1o2dA1 GLU 323 HB3 -1.46 0.10 -0.04 -0.04 1.99 0.55 1o2dA1 GLU 323 HG2 -0.20 0.10 0.03 -0.04 2.34 2.23 1o2dA1 GLU 323 HG3 -0.22 -0.11 0.04 -0.04 2.34 2.00 1o2dA1 LEU 324 H -0.53 0.53 -0.15 -0.55 8.37 7.67 1o2dA1 LEU 324 HA -0.68 0.06 0.33 -0.75 4.35 3.31 1o2dA1 LEU 324 HB2 -0.29 0.02 0.02 -0.04 1.64 1.34 1o2dA1 LEU 324 HB3 -0.21 0.05 0.14 -0.04 1.64 1.58 1o2dA1 LEU 324 HG -0.05 -0.01 -0.21 -0.04 1.64 1.33 1o2dA1 LEU 324 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1o2dA1 LEU 324 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1o2dA1 GLU 325 H -0.21 0.61 -0.11 -0.55 8.60 8.35 1o2dA1 GLU 325 HA -0.04 0.01 0.43 -0.75 4.29 3.93 1o2dA1 GLU 325 HB2 -0.10 0.07 0.11 -0.04 2.09 2.13 1o2dA1 GLU 325 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.92 1o2dA1 GLU 325 HG2 -0.08 0.12 0.06 -0.04 2.34 2.39 1o2dA1 GLU 325 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.22 1o2dA1 LYS 326 H -0.22 0.46 -0.23 -0.55 8.42 7.87 1o2dA1 LYS 326 HA -0.00 0.00 0.43 -0.75 4.32 4.00 1o2dA1 LYS 326 HB2 -0.09 0.02 0.14 -0.04 1.87 1.90 1o2dA1 LYS 326 HB3 -0.21 0.13 0.20 -0.04 1.79 1.87 1o2dA1 LYS 326 HG2 0.17 0.00 -0.17 -0.04 1.46 1.42 1o2dA1 LYS 326 HG3 0.05 -0.04 0.04 -0.04 1.46 1.46 1o2dA1 LYS 326 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1o2dA1 LYS 326 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1o2dA1 LYS 326 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1o2dA1 LYS 326 HE3 0.33 0.02 -0.04 -0.04 2.99 3.25 1o2dA1 TRP 327 H -0.22 0.57 -0.08 -0.55 7.97 7.69 1o2dA1 TRP 327 HA -0.01 0.04 0.44 -0.75 4.62 4.33 1o2dA1 TRP 327 HB2 -0.39 0.05 0.07 -0.04 3.23 2.92 1o2dA1 TRP 327 HB3 -0.21 0.02 0.01 -0.04 3.23 3.01 1o2dA1 TRP 327 HD1 -0.06 -0.06 -0.11 -0.04 7.22 6.96 1o2dA1 TRP 327 HE1 -0.06 -0.01 -0.03 -0.04 10.20 10.06 1o2dA1 TRP 327 HE3 -1.17 0.01 -0.08 -0.04 7.59 6.31 1o2dA1 TRP 327 HZ2 -0.07 0.03 -0.10 -0.04 7.44 7.25 1o2dA1 TRP 327 HZ3 -0.23 0.02 -0.11 -0.04 7.13 6.77 1o2dA1 TRP 327 HH2 -0.08 0.08 -0.09 -0.04 7.19 7.05 1o2dA1 VAL 328 H 0.14 0.60 -0.12 -0.55 8.24 8.30 1o2dA1 VAL 328 HA 0.27 0.03 0.49 -0.75 4.13 4.17 1o2dA1 VAL 328 HB 0.08 0.08 0.16 -0.04 2.12 2.40 1o2dA1 VAL 328 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.95 1o2dA1 VAL 328 HG23 0.19 0.03 -0.06 -0.04 0.95 1.07 1o2dA1 GLU 329 H 0.08 0.56 -0.15 -0.55 8.60 8.55 1o2dA1 GLU 329 HA 0.07 -0.00 0.39 -0.75 4.29 3.99 1o2dA1 GLU 329 HB2 0.04 0.05 0.15 -0.04 2.09 2.29 1o2dA1 GLU 329 HB3 0.06 0.10 0.15 -0.04 1.99 2.25 1o2dA1 GLU 329 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 1o2dA1 GLU 329 HG3 0.03 -0.04 0.01 -0.04 2.34 2.29 1o2dA1 LYS 330 H 0.13 0.49 -0.15 -0.55 8.42 8.34 1o2dA1 LYS 330 HA 0.07 0.02 0.40 -0.75 4.32 4.06 1o2dA1 LYS 330 HB2 0.16 0.09 0.16 -0.04 1.87 2.23 1o2dA1 LYS 330 HB3 0.10 -0.03 0.01 -0.04 1.79 1.82 1o2dA1 LYS 330 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 1o2dA1 LYS 330 HG3 0.10 0.06 0.06 -0.04 1.46 1.63 1o2dA1 LYS 330 HD2 0.17 0.01 -0.06 -0.04 1.69 1.77 1o2dA1 LYS 330 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.67 1o2dA1 LYS 330 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.93 1o2dA1 LYS 330 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 1o2dA1 GLY 331 H 0.15 0.53 -0.23 -0.55 8.43 8.33 1o2dA1 GLY 331 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1o2dA1 GLY 331 HA3 0.09 0.05 0.31 -0.51 4.01 3.95 1o2dA1 SER 332 H 0.08 0.46 -0.27 -0.55 8.46 8.19 1o2dA1 SER 332 HA 0.06 0.06 0.40 -0.75 4.49 4.26 1o2dA1 SER 332 HB2 0.06 0.16 0.10 -0.04 3.95 4.24 1o2dA1 SER 332 HB3 0.06 -0.07 0.09 -0.04 3.93 3.97 1o2dA1 ARG 333 H 0.06 0.34 -0.53 -0.55 8.46 7.77 1o2dA1 ARG 333 HA 0.05 0.13 0.75 -0.75 4.34 4.51 1o2dA1 ARG 333 HB2 0.05 0.11 0.08 -0.04 1.90 2.10 1o2dA1 ARG 333 HB3 0.05 -0.08 0.12 -0.04 1.80 1.84 1o2dA1 ARG 333 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.64 1o2dA1 ARG 333 HG3 0.05 0.09 -0.08 -0.04 1.67 1.68 1o2dA1 ARG 333 HD2 0.03 -0.04 0.00 -0.04 3.22 3.18 1o2dA1 ARG 333 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.14 1o2dA1 ALA 334 H 0.04 0.37 -0.20 -0.55 8.40 8.06 1o2dA1 ALA 334 HA 0.12 0.01 0.38 -0.75 4.34 4.09 1o2dA1 ALA 334 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1o2dA1 LYS 335 H 0.16 0.15 0.23 -0.55 8.42 8.40 1o2dA1 LYS 335 HA 0.03 0.13 0.51 -0.75 4.32 4.24 1o2dA1 LYS 335 HB2 -0.03 -0.05 0.16 -0.04 1.87 1.91 1o2dA1 LYS 335 HB3 -0.06 0.05 0.07 -0.04 1.79 1.81 1o2dA1 HIS 336 H 0.42 0.02 -0.29 -0.55 8.41 8.01 1o2dA1 HIS 336 HA -0.04 0.18 0.21 -0.75 4.63 4.22 1o2dA1 HIS 336 HB2 -0.08 -0.01 -0.25 -0.04 3.26 2.88 1o2dA1 HIS 336 HB3 -0.08 -0.09 -0.48 -0.04 3.20 2.52 1o2dA1 HIS 336 HD2 -0.07 0.01 -0.28 -0.04 6.97 6.58 1o2dA1 HIS 336 HE1 0.12 0.03 0.01 -0.04 7.75 7.86 1o2dA1 LEU 337 H 0.06 0.39 -0.52 -0.55 8.37 7.75 1o2dA1 LEU 337 HA -0.06 -0.02 0.43 -0.75 4.35 3.94 1o2dA1 LEU 337 HB2 0.03 0.17 0.06 -0.04 1.64 1.86 1o2dA1 LEU 337 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 1o2dA1 LEU 337 HG -0.04 -0.09 0.05 -0.04 1.64 1.52 1o2dA1 LEU 337 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1o2dA1 LEU 337 HD23 -0.15 -0.03 0.04 -0.04 0.89 0.70 1o2dA1 LYS 338 H 0.02 0.36 -0.16 -0.55 8.42 8.08 1o2dA1 LYS 338 HA 0.04 0.04 0.36 -0.75 4.32 4.00 1o2dA1 ASN 339 H 0.01 0.24 -0.46 -0.55 8.53 7.78 1o2dA1 ASN 339 HA 0.01 0.09 0.62 -0.75 4.76 4.72 1o2dA1 ASN 339 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.81 1o2dA1 ASN 339 HB3 -0.01 0.10 0.10 -0.04 2.79 2.94 1o2dA1 ASN 339 HD21 -0.01 0.19 -0.14 -0.04 7.03 7.03 1o2dA1 ASN 339 HD22 -0.03 0.30 -0.15 -0.04 7.74 7.82 1o2dA1 THR 340 H 0.04 0.53 -0.26 -0.55 8.28 8.04 1o2dA1 THR 340 HA 0.04 0.13 0.82 -0.75 4.39 4.63 1o2dA1 THR 340 HB -0.01 0.11 0.20 -0.04 4.32 4.57 1o2dA1 THR 340 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1o2dA1 PRO 341 HA 0.07 0.04 0.49 -0.51 4.44 4.53 1o2dA1 PRO 341 HB2 0.06 -0.03 -0.09 -0.04 2.28 2.18 1o2dA1 PRO 341 HB3 0.03 -0.07 0.02 -0.04 2.02 1.96 1o2dA1 PRO 341 HG2 0.02 0.24 0.08 -0.04 2.03 2.33 1o2dA1 PRO 341 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 1o2dA1 PRO 341 HD2 0.07 0.01 0.15 -0.04 3.68 3.87 1o2dA1 PRO 341 HD3 0.04 0.19 0.27 -0.04 3.65 4.11 1o2dA1 GLY 342 H 0.04 0.04 0.14 -0.55 8.43 8.10 1o2dA1 GLY 342 HA2 -0.07 -0.05 0.38 -0.51 4.01 3.76 1o2dA1 GLY 342 HA3 -0.15 0.21 0.77 -0.51 4.01 4.33 1o2dA1 THR 343 H -0.27 0.20 0.17 -0.55 8.28 7.83 1o2dA1 THR 343 HA 0.01 0.21 0.88 -0.75 4.39 4.74 1o2dA1 THR 343 HB -0.10 -0.03 0.20 -0.04 4.32 4.36 1o2dA1 THR 343 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1o2dA1 PHE 344 H 0.22 0.28 0.06 -0.55 8.34 8.35 1o2dA1 PHE 344 HA 0.02 0.10 0.87 -0.75 4.62 4.84 1o2dA1 PHE 344 HB2 0.02 0.06 0.16 -0.04 3.15 3.34 1o2dA1 PHE 344 HB3 0.02 -0.02 -0.03 -0.04 3.06 2.99 1o2dA1 PHE 344 HD2 0.01 0.02 -0.15 -0.04 7.28 7.11 1o2dA1 PHE 344 HE2 0.01 0.20 -0.18 -0.04 7.38 7.37 1o2dA1 PHE 344 HZ 0.01 0.14 0.01 -0.04 7.32 7.44 1o2dA1 THR 345 H 0.03 0.18 0.12 -0.55 8.28 8.05 1o2dA1 THR 345 HA 0.07 0.24 0.59 -0.75 4.39 4.53 1o2dA1 THR 345 HB 0.04 0.01 0.17 -0.04 4.32 4.49 1o2dA1 THR 345 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 1o2dA1 PRO 346 HA 0.09 0.15 0.49 -0.51 4.44 4.65 1o2dA1 PRO 346 HB2 0.05 -0.03 0.07 -0.04 2.28 2.33 1o2dA1 PRO 346 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 1o2dA1 PRO 346 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 1o2dA1 PRO 346 HG3 0.06 0.15 0.10 -0.04 2.03 2.29 1o2dA1 PRO 346 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 1o2dA1 PRO 346 HD3 0.06 0.25 0.24 -0.04 3.65 4.17 1o2dA1 GLU 347 H 0.04 0.14 -0.19 -0.55 8.60 8.05 1o2dA1 GLU 347 HA 0.05 0.05 0.38 -0.75 4.29 4.01 1o2dA1 GLU 347 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1o2dA1 GLU 347 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1o2dA1 GLU 347 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1o2dA1 GLU 347 HG3 0.02 0.04 -0.26 -0.04 2.34 2.10 1o2dA1 LYS 348 H 0.05 0.11 -0.21 -0.55 8.42 7.81 1o2dA1 LYS 348 HA 0.04 0.06 0.48 -0.75 4.32 4.15 1o2dA1 LYS 348 HB2 0.05 0.01 0.16 -0.04 1.87 2.05 1o2dA1 LYS 348 HB3 0.03 0.10 0.02 -0.04 1.79 1.89 1o2dA1 LYS 348 HG2 -0.02 0.02 0.05 -0.04 1.46 1.46 1o2dA1 LYS 348 HG3 -0.02 -0.14 0.08 -0.04 1.46 1.35 1o2dA1 LYS 348 HD2 -0.19 0.21 0.32 -0.04 1.69 1.99 1o2dA1 LYS 348 HD3 -0.19 0.04 0.10 -0.04 1.68 1.58 1o2dA1 LYS 348 HE2 -0.07 -0.02 0.06 -0.04 2.99 2.92 1o2dA1 LYS 348 HE3 -0.06 -0.13 0.08 -0.04 2.99 2.84 1o2dA1 ILE 349 H 0.12 0.46 -0.25 -0.55 8.25 8.04 1o2dA1 ILE 349 HA 0.07 0.08 0.44 -0.75 4.18 4.02 1o2dA1 ILE 349 HB 0.13 0.06 0.11 -0.04 1.89 2.14 1o2dA1 ILE 349 HG12 0.07 -0.01 -0.09 -0.04 1.49 1.42 1o2dA1 ILE 349 HG13 0.20 0.02 -0.13 -0.04 1.21 1.26 1o2dA1 ILE 349 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 1o2dA1 ILE 349 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.68 1o2dA1 ARG 350 H 0.11 0.64 -0.04 -0.55 8.46 8.62 1o2dA1 ARG 350 HA 0.21 0.00 0.41 -0.75 4.34 4.20 1o2dA1 ARG 350 HB2 0.08 0.10 0.10 -0.04 1.90 2.14 1o2dA1 ARG 350 HB3 0.06 0.11 0.13 -0.04 1.80 2.06 1o2dA1 ARG 350 HG2 0.05 -0.06 -0.14 -0.04 1.67 1.48 1o2dA1 ARG 350 HG3 0.06 -0.03 -0.01 -0.04 1.67 1.64 1o2dA1 ARG 350 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1o2dA1 ARG 350 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1o2dA1 ASN 351 H 0.06 0.61 -0.23 -0.55 8.53 8.42 1o2dA1 ASN 351 HA 0.02 -0.10 0.46 -0.75 4.76 4.39 1o2dA1 ASN 351 HB2 0.02 0.00 0.09 -0.04 2.88 2.95 1o2dA1 ASN 351 HB3 0.03 0.00 0.14 -0.04 2.79 2.92 1o2dA1 ASN 351 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1o2dA1 ASN 351 HD22 -0.00 -0.07 0.02 -0.04 7.74 7.65 1o2dA1 ILE 352 H 0.04 0.49 -0.23 -0.55 8.25 8.00 1o2dA1 ILE 352 HA -0.01 0.03 0.40 -0.75 4.18 3.84 1o2dA1 ILE 352 HB -0.07 0.11 0.16 -0.04 1.89 2.05 1o2dA1 ILE 352 HG12 0.17 -0.02 -0.34 -0.04 1.49 1.25 1o2dA1 ILE 352 HG13 0.11 0.04 -0.03 -0.04 1.21 1.28 1o2dA1 ILE 352 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 1o2dA1 ILE 352 HD13 0.20 -0.02 -0.18 -0.04 0.88 0.84 1o2dA1 TYR 353 H 0.08 0.52 -0.16 -0.55 8.29 8.18 1o2dA1 TYR 353 HA 0.06 0.12 0.44 -0.75 4.56 4.42 1o2dA1 TYR 353 HB2 0.11 0.10 0.14 -0.04 3.06 3.37 1o2dA1 TYR 353 HB3 0.18 -0.10 -0.06 -0.04 2.98 2.95 1o2dA1 TYR 353 HD2 0.15 -0.00 -0.06 -0.04 7.15 7.19 1o2dA1 TYR 353 HE2 0.02 0.08 -0.15 -0.04 6.85 6.76 1o2dA1 ARG 354 H 0.10 0.60 -0.12 -0.55 8.46 8.49 1o2dA1 ARG 354 HA 0.04 -0.17 0.40 -0.75 4.34 3.85 1o2dA1 ARG 354 HB2 -0.00 0.21 0.15 -0.04 1.90 2.21 1o2dA1 ARG 354 HB3 -0.01 -0.22 0.01 -0.04 1.80 1.54 1o2dA1 ARG 354 HG2 0.02 -0.21 0.01 -0.04 1.67 1.45 1o2dA1 ARG 354 HG3 0.06 0.35 0.04 -0.04 1.67 2.07 1o2dA1 ARG 354 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 1o2dA1 ARG 354 HD3 0.01 0.10 -0.09 -0.04 3.22 3.20 1o2dA1 GLU 355 H -0.16 0.73 -0.13 -0.55 8.60 8.49 1o2dA1 GLU 355 HA -0.23 -0.05 0.40 -0.75 4.29 3.67 1o2dA1 GLU 355 HB2 -0.68 0.18 0.15 -0.04 2.09 1.70 1o2dA1 GLU 355 HB3 -1.09 0.01 -0.03 -0.04 1.99 0.83 1o2dA1 GLU 355 HG2 -0.14 -0.16 -0.00 -0.04 2.34 2.00 1o2dA1 GLU 355 HG3 -0.13 0.05 -0.01 -0.04 2.34 2.22 1o2dA1 ALA 356 H -0.31 0.58 -0.09 -0.55 8.40 8.03 1o2dA1 ALA 356 HA -0.04 0.03 0.34 -0.75 4.34 3.91 1o2dA1 ALA 356 HB3 0.14 0.02 0.09 -0.04 1.41 1.61 1o2dA1 LEU 357 H 0.03 0.27 -0.34 -0.55 8.37 7.78 1o2dA1 LEU 357 HA 0.13 0.26 0.72 -0.75 4.35 4.71 1o2dA1 LEU 357 HB2 0.12 -0.08 -0.00 -0.04 1.64 1.64 1o2dA1 LEU 357 HB3 0.12 -0.02 0.08 -0.04 1.64 1.78 1o2dA1 LEU 357 HG 0.23 0.07 -0.02 -0.04 1.64 1.87 1o2dA1 LEU 357 HD13 0.31 -0.04 -0.08 -0.04 0.93 1.08 1o2dA1 LEU 357 HD23 0.13 0.04 -0.15 -0.04 0.89 0.88 1o2dA1 GLY 358 H -0.01 0.31 -0.17 -0.55 8.43 8.01 1o2dA1 GLY 358 HA2 -0.02 0.05 0.27 -0.51 4.01 3.79 1o2dA1 GLY 358 HA3 0.01 0.09 0.43 -0.51 4.01 4.04 1o2dA1 VAL 359 H 0.01 0.46 0.05 -0.55 8.24 8.20 1o2dA1 VAL 359 HA -0.00 0.19 0.70 -0.75 4.13 4.26 1o2dA1 VAL 359 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 1o2dA1 VAL 359 HG13 0.02 0.02 -0.26 -0.04 0.97 0.72 1o2dA1 VAL 359 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.86