============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 6 1.040 42.424 38.411 20.648 -99.200 -91.000 TRP6 6 1.020 41.920 37.211 18.669 -99.200 -91.000 TYR 7 0.840 39.534 44.920 23.397 -99.200 -91.000 PHE 8 1.000 39.708 42.706 15.841 -99.200 -91.000 PHE 21 1.000 36.899 33.813 1.724 -99.200 -91.000 TYR 31 0.840 25.849 34.462 8.091 -99.200 -91.000 TYR 59 0.840 37.038 30.777 24.399 -99.200 -91.000 HIS 61 0.900 30.447 38.389 18.741 -99.200 -91.000 PHE 63 1.000 36.660 30.118 14.085 -99.200 -91.000 TYR 64 0.840 32.729 32.755 12.714 -99.200 -91.000 PHE 69 1.000 29.781 33.976 11.089 -99.200 -91.000 PHE 72 1.000 37.026 27.357 9.621 -99.200 -91.000 PHE 83 1.000 34.463 18.941 24.410 -99.200 -91.000 HIS 97 0.900 25.393 16.403 28.526 -99.200 -91.000 HIS 103 0.900 20.845 14.849 15.463 -99.200 -91.000 HIS 107 0.900 20.841 18.294 11.955 -99.200 -91.000 TYR 120 0.840 28.535 9.679 17.873 -99.200 -91.000 PHE 140 1.000 46.683 26.710 21.763 -99.200 -91.000 HIS 146 0.900 32.716 36.818 29.341 -99.200 -91.000 HIS 148 0.900 27.428 39.209 31.592 -99.200 -91.000 HIS 150 0.900 34.910 44.878 35.000 -99.200 -91.000 TYR 169 0.840 23.993 38.722 35.044 -99.200 -91.000 PHE 170 1.000 17.412 40.633 29.253 -99.200 -91.000 HIS 177 0.900 22.819 35.769 23.689 -99.200 -91.000 PHE 181 1.000 28.140 48.084 21.839 -99.200 -91.000 TYR 185 0.840 33.353 50.574 22.062 -99.200 -91.000 HIS 196 0.900 24.212 56.639 29.964 -99.200 -91.000 TRP 201 1.040 15.386 51.170 28.109 -99.200 -91.000 TRP6 201 1.020 16.575 49.172 27.713 -99.200 -91.000 TRP 204 1.040 18.592 55.943 40.193 -99.200 -91.000 TRP6 204 1.020 20.469 54.529 40.487 -99.200 -91.000 HIS 214 0.900 29.110 63.010 36.633 -99.200 -91.000 TRP 215 1.040 26.839 56.439 36.524 -99.200 -91.000 TRP6 215 1.020 27.277 54.491 35.254 -99.200 -91.000 TRP 216 1.040 31.405 58.074 33.795 -99.200 -91.000 TRP6 216 1.020 29.570 59.549 33.809 -99.200 -91.000 TYR 218 0.840 33.191 56.306 42.521 -99.200 -91.000 HIS 233 0.900 21.480 56.986 18.309 -99.200 -91.000 PHE 235 1.000 22.860 46.696 23.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mi9B1 ASN 7 HA -0.05 -0.00 0.16 -0.75 4.76 4.11 3mi9B1 ASN 7 HB2 -0.05 0.01 0.04 -0.04 2.88 2.84 3mi9B1 ASN 7 HB3 -0.06 0.02 -0.04 -0.04 2.79 2.67 3mi9B1 ASN 7 HD21 -0.12 0.08 -0.02 -0.04 7.03 6.93 3mi9B1 ASN 7 HD22 -0.08 -0.01 -0.03 -0.04 7.74 7.58 3mi9B1 ASN 8 H -0.02 0.26 0.13 -0.55 8.53 8.36 3mi9B1 ASN 8 HA -0.03 0.15 0.49 -0.75 4.76 4.61 3mi9B1 ASN 8 HB2 -0.00 0.01 0.16 -0.04 2.88 3.01 3mi9B1 ASN 8 HB3 0.02 -0.01 0.04 -0.04 2.79 2.80 3mi9B1 ASN 8 HD21 0.03 0.04 0.03 -0.04 7.03 7.09 3mi9B1 ASN 8 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 3mi9B1 ASN 9 H 0.01 0.12 -0.10 -0.55 8.53 8.02 3mi9B1 ASN 9 HA 0.10 0.17 0.59 -0.75 4.76 4.87 3mi9B1 ASN 9 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.86 3mi9B1 ASN 9 HB3 0.05 0.01 0.05 -0.04 2.79 2.86 3mi9B1 ASN 9 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 3mi9B1 ASN 9 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 3mi9B1 LYS 10 H -0.00 -0.03 -0.63 -0.55 8.42 7.20 3mi9B1 LYS 10 HA 0.14 0.16 0.75 -0.75 4.32 4.62 3mi9B1 LYS 10 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.78 3mi9B1 LYS 10 HB3 -0.06 0.06 0.07 -0.04 1.79 1.82 3mi9B1 LYS 10 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 3mi9B1 LYS 10 HG3 -0.03 -0.08 -0.12 -0.04 1.46 1.19 3mi9B1 LYS 10 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.54 3mi9B1 LYS 10 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.61 3mi9B1 LYS 10 HE2 -0.07 0.08 0.01 -0.04 2.99 2.97 3mi9B1 LYS 10 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 3mi9B1 ARG 11 H -0.09 0.12 -0.30 -0.55 8.46 7.64 3mi9B1 ARG 11 HA -0.38 0.00 0.37 -0.75 4.34 3.58 3mi9B1 ARG 11 HB2 -0.27 -0.03 0.15 -0.04 1.90 1.70 3mi9B1 ARG 11 HB3 -0.29 0.04 0.09 -0.04 1.80 1.60 3mi9B1 ARG 11 HG2 -2.22 0.04 -0.37 -0.04 1.67 -0.93 3mi9B1 ARG 11 HG3 -0.81 -0.03 0.00 -0.04 1.67 0.78 3mi9B1 ARG 11 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.10 3mi9B1 ARG 11 HD3 -0.50 0.04 -0.06 -0.04 3.22 2.66 3mi9B1 TRP 12 H -0.09 0.07 -0.35 -0.55 7.97 7.06 3mi9B1 TRP 12 HA -0.34 0.29 0.94 -0.75 4.62 4.76 3mi9B1 TRP 12 HB2 -0.30 -0.03 0.02 -0.04 3.23 2.88 3mi9B1 TRP 12 HB3 -0.13 0.00 0.15 -0.04 3.23 3.21 3mi9B1 TRP 12 HD1 -0.04 -0.02 -0.04 -0.04 7.22 7.08 3mi9B1 TRP 12 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.14 3mi9B1 TRP 12 HE3 0.24 -0.01 0.01 -0.04 7.59 7.78 3mi9B1 TRP 12 HZ2 -0.01 0.03 -0.12 -0.04 7.44 7.30 3mi9B1 TRP 12 HZ3 0.05 0.13 -0.05 -0.04 7.13 7.22 3mi9B1 TRP 12 HH2 -0.03 0.19 -0.03 -0.04 7.19 7.27 3mi9B1 TYR 13 H -0.40 0.51 -0.39 -0.55 8.29 7.46 3mi9B1 TYR 13 HA -0.07 0.32 0.77 -0.75 4.56 4.82 3mi9B1 TYR 13 HB2 -0.16 -0.01 0.04 -0.04 3.06 2.89 3mi9B1 TYR 13 HB3 -0.13 -0.02 -0.07 -0.04 2.98 2.73 3mi9B1 TYR 13 HD2 -0.04 -0.01 -0.40 -0.04 7.15 6.66 3mi9B1 TYR 13 HE2 0.05 0.08 -0.30 -0.04 6.85 6.65 3mi9B1 PHE 14 H 0.17 0.73 0.35 -0.55 8.34 9.04 3mi9B1 PHE 14 HA 0.01 0.11 1.00 -0.75 4.62 4.99 3mi9B1 PHE 14 HB2 0.01 0.02 -0.00 -0.04 3.15 3.14 3mi9B1 PHE 14 HB3 0.01 -0.13 -0.04 -0.04 3.06 2.86 3mi9B1 PHE 14 HD2 0.00 -0.00 -0.06 -0.04 7.28 7.18 3mi9B1 PHE 14 HE2 0.06 0.01 -0.06 -0.04 7.38 7.35 3mi9B1 PHE 14 HZ -0.09 0.01 -0.01 -0.04 7.32 7.19 3mi9B1 THR 15 H 0.11 0.12 0.18 -0.55 8.28 8.14 3mi9B1 THR 15 HA 0.03 0.15 0.50 -0.75 4.39 4.32 3mi9B1 THR 15 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 3mi9B1 THR 15 HG23 0.02 0.06 0.09 -0.04 1.22 1.34 3mi9B1 ARG 16 H 0.04 0.17 0.18 -0.55 8.46 8.29 3mi9B1 ARG 16 HA 0.05 0.16 0.33 -0.75 4.34 4.12 3mi9B1 ARG 16 HB2 0.04 -0.02 0.06 -0.04 1.90 1.93 3mi9B1 ARG 16 HB3 0.05 0.05 0.06 -0.04 1.80 1.92 3mi9B1 ARG 16 HG2 0.05 0.03 0.09 -0.04 1.67 1.80 3mi9B1 ARG 16 HG3 0.05 -0.01 0.08 -0.04 1.67 1.75 3mi9B1 ARG 16 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 3mi9B1 ARG 16 HD3 0.07 0.02 0.01 -0.04 3.22 3.28 3mi9B1 GLU 17 H 0.04 -0.01 -0.33 -0.55 8.60 7.76 3mi9B1 GLU 17 HA 0.03 0.13 0.45 -0.75 4.29 4.14 3mi9B1 GLU 17 HB2 0.03 -0.03 0.06 -0.04 2.09 2.12 3mi9B1 GLU 17 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 3mi9B1 GLU 17 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 3mi9B1 GLU 17 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 3mi9B1 GLN 18 H 0.07 0.03 -0.13 -0.55 8.47 7.89 3mi9B1 GLN 18 HA 0.04 0.10 0.39 -0.75 4.36 4.14 3mi9B1 GLN 18 HB2 0.21 0.03 0.07 -0.04 2.15 2.41 3mi9B1 GLN 18 HB3 0.16 0.15 0.03 -0.04 2.02 2.32 3mi9B1 GLN 18 HG2 0.08 0.08 0.06 -0.04 2.40 2.57 3mi9B1 GLN 18 HG3 0.07 -0.19 0.10 -0.04 2.39 2.33 3mi9B1 GLN 18 HE21 0.02 0.08 0.07 -0.04 6.97 7.11 3mi9B1 GLN 18 HE22 0.06 0.01 0.05 -0.04 7.69 7.77 3mi9B1 LEU 19 H 0.06 0.43 -0.33 -0.55 8.37 7.99 3mi9B1 LEU 19 HA -0.05 0.09 0.30 -0.75 4.35 3.94 3mi9B1 LEU 19 HB2 0.04 0.03 -0.01 -0.04 1.64 1.67 3mi9B1 LEU 19 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.53 3mi9B1 LEU 19 HG 0.10 0.05 -0.16 -0.04 1.64 1.59 3mi9B1 LEU 19 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.77 3mi9B1 LEU 19 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 3mi9B1 GLU 20 H 0.03 0.15 -0.76 -0.55 8.60 7.47 3mi9B1 GLU 20 HA 0.02 -0.01 0.53 -0.75 4.29 4.08 3mi9B1 GLU 20 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 3mi9B1 GLU 20 HB3 0.02 0.33 0.31 -0.04 1.99 2.61 3mi9B1 GLU 20 HG2 0.02 -0.07 0.02 -0.04 2.34 2.26 3mi9B1 GLU 20 HG3 0.02 0.01 -0.26 -0.04 2.34 2.07 3mi9B1 ASN 21 H 0.02 0.48 0.09 -0.55 8.53 8.57 3mi9B1 ASN 21 HA 0.02 0.01 0.50 -0.75 4.76 4.54 3mi9B1 ASN 21 HB2 0.01 -0.06 0.12 -0.04 2.88 2.92 3mi9B1 ASN 21 HB3 0.01 0.01 0.22 -0.04 2.79 2.99 3mi9B1 ASN 21 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 3mi9B1 ASN 21 HD22 0.00 -0.05 0.02 -0.04 7.74 7.68 3mi9B1 SER 22 H 0.03 0.50 -0.23 -0.55 8.46 8.21 3mi9B1 SER 22 HA -0.01 0.27 0.49 -0.75 4.49 4.49 3mi9B1 SER 22 HB2 0.05 0.10 0.16 -0.04 3.95 4.23 3mi9B1 SER 22 HB3 0.03 0.28 0.05 -0.04 3.93 4.25 3mi9B1 PRO 23 HA 0.11 0.08 0.34 -0.51 4.44 4.46 3mi9B1 PRO 23 HB2 0.11 0.02 -0.55 -0.04 2.28 1.82 3mi9B1 PRO 23 HB3 0.11 0.04 -0.28 -0.04 2.02 1.86 3mi9B1 PRO 23 HG2 -0.01 -0.05 -0.98 -0.04 2.03 0.94 3mi9B1 PRO 23 HG3 0.02 0.08 -0.13 -0.04 2.03 1.96 3mi9B1 PRO 23 HD2 0.03 0.28 0.12 -0.04 3.68 4.07 3mi9B1 PRO 23 HD3 -0.03 0.25 0.15 -0.04 3.65 3.98 3mi9B1 SER 24 H 0.17 0.30 -0.17 -0.55 8.46 8.21 3mi9B1 SER 24 HA 0.27 -0.04 0.40 -0.75 4.49 4.37 3mi9B1 SER 24 HB2 0.24 0.12 0.06 -0.04 3.95 4.33 3mi9B1 SER 24 HB3 0.27 0.01 0.01 -0.04 3.93 4.18 3mi9B1 ARG 25 H 0.12 0.16 -0.34 -0.55 8.46 7.85 3mi9B1 ARG 25 HA 0.09 0.25 0.46 -0.75 4.34 4.38 3mi9B1 ARG 25 HB2 0.06 -0.01 0.23 -0.04 1.90 2.14 3mi9B1 ARG 25 HB3 0.04 0.12 0.11 -0.04 1.80 2.03 3mi9B1 ARG 25 HG2 0.03 0.10 0.08 -0.04 1.67 1.84 3mi9B1 ARG 25 HG3 0.03 -0.09 -0.03 -0.04 1.67 1.54 3mi9B1 ARG 25 HD2 0.03 -0.12 0.10 -0.04 3.22 3.19 3mi9B1 ARG 25 HD3 0.04 0.04 0.13 -0.04 3.22 3.39 3mi9B1 ARG 26 H 0.06 0.48 -0.25 -0.55 8.46 8.20 3mi9B1 ARG 26 HA -0.07 -0.00 0.36 -0.75 4.34 3.87 3mi9B1 ARG 26 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 3mi9B1 ARG 26 HB3 -0.09 0.18 0.05 -0.04 1.80 1.90 3mi9B1 ARG 26 HG2 -0.45 -0.03 0.04 -0.04 1.67 1.19 3mi9B1 ARG 26 HG3 -0.16 -0.05 0.11 -0.04 1.67 1.52 3mi9B1 ARG 26 HD2 -0.13 0.02 0.00 -0.04 3.22 3.08 3mi9B1 ARG 26 HD3 -0.14 -0.05 0.02 -0.04 3.22 3.00 3mi9B1 PHE 27 H 0.19 0.35 -0.96 -0.55 8.34 7.37 3mi9B1 PHE 27 HA 0.03 0.15 0.85 -0.75 4.62 4.90 3mi9B1 PHE 27 HB2 0.06 0.01 0.14 -0.04 3.15 3.31 3mi9B1 PHE 27 HB3 0.04 -0.07 0.20 -0.04 3.06 3.19 3mi9B1 PHE 27 HD2 0.03 0.16 -0.01 -0.04 7.28 7.42 3mi9B1 PHE 27 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 3mi9B1 PHE 27 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3mi9B1 GLY 28 H 0.05 0.38 -0.24 -0.55 8.43 8.07 3mi9B1 GLY 28 HA2 0.05 0.01 0.29 -0.51 4.01 3.86 3mi9B1 GLY 28 HA3 0.07 -0.02 0.32 -0.51 4.01 3.87 3mi9B1 VAL 29 H 0.13 0.37 -0.16 -0.55 8.24 8.03 3mi9B1 VAL 29 HA 0.11 0.11 0.81 -0.75 4.13 4.41 3mi9B1 VAL 29 HB 0.18 -0.12 -0.30 -0.04 2.12 1.84 3mi9B1 VAL 29 HG13 0.23 0.01 -0.14 -0.04 0.97 1.02 3mi9B1 VAL 29 HG23 0.21 0.02 -0.09 -0.04 0.95 1.05 3mi9B1 ASP 30 H 0.02 0.14 0.12 -0.55 8.40 8.13 3mi9B1 ASP 30 HA 0.02 0.22 0.57 -0.75 4.63 4.68 3mi9B1 ASP 30 HB2 -0.02 0.01 0.16 -0.04 2.71 2.82 3mi9B1 ASP 30 HB3 -0.03 -0.13 0.02 -0.04 2.70 2.52 3mi9B1 PRO 31 HA 0.01 0.14 0.45 -0.51 4.44 4.54 3mi9B1 PRO 31 HB2 -0.01 -0.08 0.17 -0.04 2.28 2.33 3mi9B1 PRO 31 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 3mi9B1 PRO 31 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 3mi9B1 PRO 31 HG3 0.02 0.16 0.18 -0.04 2.03 2.35 3mi9B1 PRO 31 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 3mi9B1 PRO 31 HD3 0.01 0.25 0.29 -0.04 3.65 4.16 3mi9B1 ASP 32 H -0.04 0.16 -0.05 -0.55 8.40 7.92 3mi9B1 ASP 32 HA -0.06 0.11 0.42 -0.75 4.63 4.35 3mi9B1 ASP 32 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.63 3mi9B1 ASP 32 HB3 -0.06 0.09 0.04 -0.04 2.70 2.72 3mi9B1 LYS 33 H -0.11 0.11 -0.52 -0.55 8.42 7.35 3mi9B1 LYS 33 HA -0.36 0.07 0.46 -0.75 4.32 3.74 3mi9B1 LYS 33 HB2 -0.14 -0.09 0.11 -0.04 1.87 1.71 3mi9B1 LYS 33 HB3 -0.16 0.15 0.13 -0.04 1.79 1.87 3mi9B1 LYS 33 HG2 -0.13 -0.00 0.03 -0.04 1.46 1.32 3mi9B1 LYS 33 HG3 -0.88 -0.02 0.02 -0.04 1.46 0.54 3mi9B1 LYS 33 HD2 -0.23 0.01 0.04 -0.04 1.69 1.47 3mi9B1 LYS 33 HD3 -0.11 -0.02 0.04 -0.04 1.68 1.55 3mi9B1 LYS 33 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 3mi9B1 LYS 33 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 3mi9B1 GLU 34 H -0.10 0.59 -0.04 -0.55 8.60 8.50 3mi9B1 GLU 34 HA -0.02 -0.04 0.37 -0.75 4.29 3.84 3mi9B1 GLU 34 HB2 0.10 -0.02 0.01 -0.04 2.09 2.15 3mi9B1 GLU 34 HB3 0.05 0.16 0.13 -0.04 1.99 2.29 3mi9B1 GLU 34 HG2 0.27 0.01 -0.08 -0.04 2.34 2.49 3mi9B1 GLU 34 HG3 0.45 -0.12 0.07 -0.04 2.34 2.71 3mi9B1 LEU 35 H -0.08 0.47 -0.17 -0.55 8.37 8.05 3mi9B1 LEU 35 HA 0.02 0.03 0.36 -0.75 4.35 4.01 3mi9B1 LEU 35 HB2 -0.06 0.06 0.11 -0.04 1.64 1.72 3mi9B1 LEU 35 HB3 -0.02 0.05 0.06 -0.04 1.64 1.68 3mi9B1 LEU 35 HG -0.01 0.16 0.10 -0.04 1.64 1.86 3mi9B1 LEU 35 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 3mi9B1 LEU 35 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3mi9B1 SER 36 H -0.23 0.42 -0.26 -0.55 8.46 7.85 3mi9B1 SER 36 HA -0.08 0.08 0.56 -0.75 4.49 4.28 3mi9B1 SER 36 HB2 -0.33 0.10 0.22 -0.04 3.95 3.90 3mi9B1 SER 36 HB3 -0.17 -0.08 0.03 -0.04 3.93 3.68 3mi9B1 TYR 37 H -0.44 0.53 -0.09 -0.55 8.29 7.73 3mi9B1 TYR 37 HA -0.35 -0.04 0.42 -0.75 4.56 3.83 3mi9B1 TYR 37 HB2 -1.25 0.28 0.26 -0.04 3.06 2.31 3mi9B1 TYR 37 HB3 -2.19 -0.11 0.07 -0.04 2.98 0.71 3mi9B1 TYR 37 HD2 -0.47 -0.05 0.01 -0.04 7.15 6.60 3mi9B1 TYR 37 HE2 -0.12 -0.03 -0.05 -0.04 6.85 6.61 3mi9B1 ARG 38 H -0.06 0.53 -0.14 -0.55 8.46 8.24 3mi9B1 ARG 38 HA 0.16 -0.02 0.45 -0.75 4.34 4.17 3mi9B1 ARG 38 HB2 0.15 0.18 0.14 -0.04 1.90 2.32 3mi9B1 ARG 38 HB3 0.24 0.04 -0.00 -0.04 1.80 2.05 3mi9B1 ARG 38 HG2 0.38 -0.04 0.00 -0.04 1.67 1.97 3mi9B1 ARG 38 HG3 0.27 0.12 0.04 -0.04 1.67 2.05 3mi9B1 ARG 38 HD2 0.18 -0.03 -0.08 -0.04 3.22 3.26 3mi9B1 ARG 38 HD3 0.45 0.01 -0.05 -0.04 3.22 3.59 3mi9B1 GLN 39 H 0.02 0.49 -0.08 -0.55 8.47 8.34 3mi9B1 GLN 39 HA 0.06 0.27 0.48 -0.75 4.36 4.41 3mi9B1 GLN 39 HB2 0.00 0.01 0.17 -0.04 2.15 2.29 3mi9B1 GLN 39 HB3 0.05 -0.12 0.08 -0.04 2.02 2.00 3mi9B1 GLN 39 HG2 0.05 0.13 0.22 -0.04 2.40 2.76 3mi9B1 GLN 39 HG3 0.02 0.50 0.28 -0.04 2.39 3.14 3mi9B1 GLN 39 HE21 -0.00 -0.07 0.02 -0.04 6.97 6.88 3mi9B1 GLN 39 HE22 -0.00 0.54 0.24 -0.04 7.69 8.42 3mi9B1 GLN 40 H -0.00 0.56 -0.26 -0.55 8.47 8.23 3mi9B1 GLN 40 HA 0.02 0.01 0.55 -0.75 4.36 4.19 3mi9B1 GLN 40 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 3mi9B1 GLN 40 HB3 0.01 -0.09 0.05 -0.04 2.02 1.96 3mi9B1 GLN 40 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.31 3mi9B1 GLN 40 HG3 -0.02 0.53 0.07 -0.04 2.39 2.93 3mi9B1 GLN 40 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3mi9B1 GLN 40 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 3mi9B1 ALA 41 H 0.03 0.72 -0.00 -0.55 8.40 8.60 3mi9B1 ALA 41 HA 0.03 -0.04 0.41 -0.75 4.34 3.98 3mi9B1 ALA 41 HB3 0.10 0.02 0.17 -0.04 1.41 1.66 3mi9B1 ALA 42 H -0.02 0.71 -0.12 -0.55 8.40 8.42 3mi9B1 ALA 42 HA -0.14 -0.04 0.35 -0.75 4.34 3.76 3mi9B1 ALA 42 HB3 -0.22 0.05 0.09 -0.04 1.41 1.29 3mi9B1 ASN 43 H 0.05 0.44 -0.30 -0.55 8.53 8.17 3mi9B1 ASN 43 HA 0.19 0.00 0.47 -0.75 4.76 4.67 3mi9B1 ASN 43 HB2 0.10 0.11 0.16 -0.04 2.88 3.21 3mi9B1 ASN 43 HB3 0.05 0.11 0.22 -0.04 2.79 3.12 3mi9B1 ASN 43 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 3mi9B1 ASN 43 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 3mi9B1 LEU 44 H 0.02 0.64 -0.07 -0.55 8.37 8.41 3mi9B1 LEU 44 HA 0.01 0.00 0.41 -0.75 4.35 4.01 3mi9B1 LEU 44 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 3mi9B1 LEU 44 HB3 -0.00 0.16 0.19 -0.04 1.64 1.94 3mi9B1 LEU 44 HG -0.01 -0.06 -0.21 -0.04 1.64 1.31 3mi9B1 LEU 44 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3mi9B1 LEU 44 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3mi9B1 LEU 45 H -0.02 0.75 -0.07 -0.55 8.37 8.48 3mi9B1 LEU 45 HA -0.02 -0.05 0.28 -0.75 4.35 3.81 3mi9B1 LEU 45 HB2 -0.09 0.13 0.08 -0.04 1.64 1.73 3mi9B1 LEU 45 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 3mi9B1 LEU 45 HG -0.04 0.15 0.03 -0.04 1.64 1.75 3mi9B1 LEU 45 HD13 -0.08 -0.02 -0.26 -0.04 0.93 0.53 3mi9B1 LEU 45 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.74 3mi9B1 GLN 46 H 0.02 0.50 -0.43 -0.55 8.47 8.02 3mi9B1 GLN 46 HA 0.04 -0.04 0.45 -0.75 4.36 4.06 3mi9B1 GLN 46 HB2 0.27 0.06 0.11 -0.04 2.15 2.54 3mi9B1 GLN 46 HB3 0.20 0.14 0.17 -0.04 2.02 2.48 3mi9B1 GLN 46 HG2 0.16 -0.01 -0.03 -0.04 2.40 2.48 3mi9B1 GLN 46 HG3 0.10 -0.03 -0.10 -0.04 2.39 2.32 3mi9B1 GLN 46 HE21 0.11 -0.07 -0.00 -0.04 6.97 6.97 3mi9B1 GLN 46 HE22 0.09 0.01 0.00 -0.04 7.69 7.75 3mi9B1 ASP 47 H 0.04 0.63 -0.09 -0.55 8.40 8.42 3mi9B1 ASP 47 HA 0.03 0.00 0.45 -0.75 4.63 4.35 3mi9B1 ASP 47 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 3mi9B1 ASP 47 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 3mi9B1 MET 48 H 0.00 0.71 0.07 -0.55 8.47 8.70 3mi9B1 MET 48 HA -0.01 0.02 0.37 -0.75 4.52 4.14 3mi9B1 MET 48 HB2 -0.01 0.06 0.00 -0.04 2.15 2.16 3mi9B1 MET 48 HB3 -0.02 -0.07 -0.05 -0.04 2.03 1.85 3mi9B1 MET 48 HG2 -0.01 0.01 -0.11 -0.04 2.63 2.47 3mi9B1 MET 48 HG3 -0.01 0.15 0.01 -0.04 2.56 2.67 3mi9B1 MET 48 HE3 -0.01 0.00 -0.29 -0.04 2.10 1.76 3mi9B1 GLY 49 H -0.00 0.50 -0.38 -0.55 8.43 7.99 3mi9B1 GLY 49 HA2 -0.02 -0.07 0.28 -0.51 4.01 3.70 3mi9B1 GLY 49 HA3 -0.00 0.12 0.27 -0.51 4.01 3.89 3mi9B1 GLN 50 H 0.01 0.57 -0.17 -0.55 8.47 8.34 3mi9B1 GLN 50 HA 0.01 0.03 0.48 -0.75 4.36 4.13 3mi9B1 GLN 50 HB2 0.02 0.11 0.14 -0.04 2.15 2.38 3mi9B1 GLN 50 HB3 0.02 -0.06 0.04 -0.04 2.02 1.98 3mi9B1 GLN 50 HG2 0.03 -0.08 0.03 -0.04 2.40 2.34 3mi9B1 GLN 50 HG3 0.04 0.24 0.13 -0.04 2.39 2.75 3mi9B1 GLN 50 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 3mi9B1 GLN 50 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 3mi9B1 ARG 51 H 0.00 0.49 -0.20 -0.55 8.46 8.20 3mi9B1 ARG 51 HA 0.02 -0.00 0.41 -0.75 4.34 4.00 3mi9B1 ARG 51 HB2 -0.02 0.07 0.18 -0.04 1.90 2.09 3mi9B1 ARG 51 HB3 0.01 -0.09 0.03 -0.04 1.80 1.71 3mi9B1 ARG 51 HG2 0.01 0.57 0.12 -0.04 1.67 2.32 3mi9B1 ARG 51 HG3 0.00 -0.10 -0.04 -0.04 1.67 1.49 3mi9B1 ARG 51 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 3mi9B1 ARG 51 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 3mi9B1 LEU 52 H -0.05 0.70 -0.06 -0.55 8.37 8.41 3mi9B1 LEU 52 HA -0.15 -0.01 0.41 -0.75 4.35 3.85 3mi9B1 LEU 52 HB2 -0.07 0.07 0.04 -0.04 1.64 1.63 3mi9B1 LEU 52 HB3 -0.17 -0.07 0.03 -0.04 1.64 1.39 3mi9B1 LEU 52 HG -0.15 0.06 -0.00 -0.04 1.64 1.51 3mi9B1 LEU 52 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 3mi9B1 LEU 52 HD23 -0.67 -0.02 -0.17 -0.04 0.89 -0.02 3mi9B1 ASN 53 H -0.00 0.18 -0.73 -0.55 8.53 7.43 3mi9B1 ASN 53 HA 0.01 0.02 0.32 -0.75 4.76 4.36 3mi9B1 ASN 53 HB2 0.03 0.05 -0.15 -0.04 2.88 2.77 3mi9B1 ASN 53 HB3 0.04 0.11 0.16 -0.04 2.79 3.07 3mi9B1 ASN 53 HD21 0.02 -0.09 0.04 -0.04 7.03 6.96 3mi9B1 ASN 53 HD22 0.03 0.01 0.06 -0.04 7.74 7.80 3mi9B1 VAL 54 H -0.01 0.37 -0.11 -0.55 8.24 7.95 3mi9B1 VAL 54 HA 0.01 0.12 0.52 -0.75 4.13 4.02 3mi9B1 VAL 54 HB -0.01 -0.08 0.06 -0.04 2.12 2.04 3mi9B1 VAL 54 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 3mi9B1 VAL 54 HG23 -0.01 0.08 -0.10 -0.04 0.95 0.88 3mi9B1 SER 55 H 0.00 0.13 0.11 -0.55 8.46 8.16 3mi9B1 SER 55 HA 0.01 0.18 0.40 -0.75 4.49 4.33 3mi9B1 SER 55 HB2 0.01 -0.11 0.17 -0.04 3.95 3.98 3mi9B1 SER 55 HB3 0.01 0.17 0.14 -0.04 3.93 4.20 3mi9B1 GLN 56 H 0.02 0.18 0.16 -0.55 8.47 8.29 3mi9B1 GLN 56 HA -0.00 0.17 0.45 -0.75 4.36 4.22 3mi9B1 GLN 56 HB2 0.08 0.09 0.12 -0.04 2.15 2.40 3mi9B1 GLN 56 HB3 0.06 -0.04 0.08 -0.04 2.02 2.09 3mi9B1 GLN 56 HG2 0.11 0.03 -0.02 -0.04 2.40 2.48 3mi9B1 GLN 56 HG3 -0.12 -0.07 -0.12 -0.04 2.39 2.04 3mi9B1 GLN 56 HE21 0.12 0.09 -0.02 -0.04 6.97 7.12 3mi9B1 GLN 56 HE22 -0.03 -0.08 -0.01 -0.04 7.69 7.52 3mi9B1 LEU 57 H -0.02 0.11 -0.11 -0.55 8.37 7.81 3mi9B1 LEU 57 HA -0.14 0.02 0.34 -0.75 4.35 3.82 3mi9B1 LEU 57 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 3mi9B1 LEU 57 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 3mi9B1 LEU 57 HG 0.00 0.07 -0.26 -0.04 1.64 1.42 3mi9B1 LEU 57 HD13 0.10 -0.02 0.04 -0.04 0.93 1.01 3mi9B1 LEU 57 HD23 0.03 0.03 0.00 -0.04 0.89 0.90 3mi9B1 THR 58 H -0.04 0.14 -0.58 -0.55 8.28 7.24 3mi9B1 THR 58 HA -0.07 0.10 0.31 -0.75 4.39 3.98 3mi9B1 THR 58 HB -0.03 0.23 -0.05 -0.04 4.32 4.42 3mi9B1 THR 58 HG23 -0.04 -0.00 -0.33 -0.04 1.22 0.81 3mi9B1 ILE 59 H -0.07 0.34 -0.18 -0.55 8.25 7.80 3mi9B1 ILE 59 HA -0.08 0.06 0.38 -0.75 4.18 3.79 3mi9B1 ILE 59 HB -0.05 0.02 0.11 -0.04 1.89 1.93 3mi9B1 ILE 59 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 3mi9B1 ILE 59 HG13 -0.03 0.12 -0.01 -0.04 1.21 1.25 3mi9B1 ILE 59 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 3mi9B1 ILE 59 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 3mi9B1 ASN 60 H -0.21 0.66 -0.13 -0.55 8.53 8.31 3mi9B1 ASN 60 HA -0.25 0.04 0.33 -0.75 4.76 4.13 3mi9B1 ASN 60 HB2 -0.73 0.08 0.07 -0.04 2.88 2.26 3mi9B1 ASN 60 HB3 -1.20 -0.06 -0.05 -0.04 2.79 1.44 3mi9B1 ASN 60 HD21 -1.02 -0.04 -0.10 -0.04 7.03 5.84 3mi9B1 ASN 60 HD22 -0.81 -0.06 -0.09 -0.04 7.74 6.74 3mi9B1 THR 61 H -0.19 0.53 -0.20 -0.55 8.28 7.87 3mi9B1 THR 61 HA 0.07 0.01 0.42 -0.75 4.39 4.14 3mi9B1 THR 61 HB -0.17 0.10 0.14 -0.04 4.32 4.35 3mi9B1 THR 61 HG23 -0.70 0.00 -0.12 -0.04 1.22 0.36 3mi9B1 ALA 62 H -0.19 0.48 -0.33 -0.55 8.40 7.81 3mi9B1 ALA 62 HA -0.19 0.03 0.35 -0.75 4.34 3.77 3mi9B1 ALA 62 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.32 3mi9B1 ILE 63 H -0.14 0.50 -0.24 -0.55 8.25 7.82 3mi9B1 ILE 63 HA -0.11 0.02 0.44 -0.75 4.18 3.77 3mi9B1 ILE 63 HB -0.09 0.09 0.11 -0.04 1.89 1.97 3mi9B1 ILE 63 HG12 -0.21 -0.05 -0.00 -0.04 1.49 1.18 3mi9B1 ILE 63 HG13 -0.16 0.11 0.01 -0.04 1.21 1.13 3mi9B1 ILE 63 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 3mi9B1 ILE 63 HD13 -0.36 -0.02 -0.14 -0.04 0.88 0.32 3mi9B1 VAL 64 H -0.03 0.43 -0.18 -0.55 8.24 7.91 3mi9B1 VAL 64 HA 0.15 0.03 0.45 -0.75 4.13 4.00 3mi9B1 VAL 64 HB -0.03 0.12 0.10 -0.04 2.12 2.27 3mi9B1 VAL 64 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 3mi9B1 VAL 64 HG23 0.19 0.04 0.03 -0.04 0.95 1.17 3mi9B1 TYR 65 H -0.09 0.53 -0.17 -0.55 8.29 8.00 3mi9B1 TYR 65 HA -0.19 0.05 0.36 -0.75 4.56 4.03 3mi9B1 TYR 65 HB2 -0.11 0.14 0.16 -0.04 3.06 3.20 3mi9B1 TYR 65 HB3 -0.16 -0.08 -0.01 -0.04 2.98 2.69 3mi9B1 TYR 65 HD2 -0.15 -0.02 -0.03 -0.04 7.15 6.92 3mi9B1 TYR 65 HE2 -0.11 0.00 -0.10 -0.04 6.85 6.61 3mi9B1 MET 66 H 0.01 0.46 -0.35 -0.55 8.47 8.04 3mi9B1 MET 66 HA -0.08 -0.05 0.36 -0.75 4.52 4.00 3mi9B1 MET 66 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 3mi9B1 MET 66 HB3 -0.11 0.23 0.20 -0.04 2.03 2.31 3mi9B1 MET 66 HG2 0.20 -0.09 -0.02 -0.04 2.63 2.68 3mi9B1 MET 66 HG3 0.03 -0.05 -0.03 -0.04 2.56 2.46 3mi9B1 MET 66 HE3 -0.47 0.01 0.03 -0.04 2.10 1.63 3mi9B1 HIS 67 H 0.04 0.66 0.00 -0.55 8.41 8.56 3mi9B1 HIS 67 HA 0.17 -0.02 0.35 -0.75 4.63 4.37 3mi9B1 HIS 67 HB2 0.06 0.05 0.15 -0.04 3.26 3.48 3mi9B1 HIS 67 HB3 0.09 -0.04 -0.06 -0.04 3.20 3.14 3mi9B1 HIS 67 HD2 0.04 -0.10 -0.06 -0.04 6.97 6.80 3mi9B1 HIS 67 HE1 0.06 -0.05 -0.10 -0.04 7.75 7.61 3mi9B1 ARG 68 H 0.07 0.63 -0.24 -0.55 8.46 8.36 3mi9B1 ARG 68 HA 0.21 0.06 0.49 -0.75 4.34 4.35 3mi9B1 ARG 68 HB2 -0.33 0.08 0.10 -0.04 1.90 1.72 3mi9B1 ARG 68 HB3 -0.92 -0.03 -0.04 -0.04 1.80 0.77 3mi9B1 ARG 68 HG2 0.12 0.01 0.00 -0.04 1.67 1.76 3mi9B1 ARG 68 HG3 -0.07 0.05 0.00 -0.04 1.67 1.61 3mi9B1 ARG 68 HD2 -0.63 -0.00 -0.07 -0.04 3.22 2.47 3mi9B1 ARG 68 HD3 -1.97 -0.01 -0.02 -0.04 3.22 1.17 3mi9B1 PHE 69 H 0.02 0.66 -0.07 -0.55 8.34 8.40 3mi9B1 PHE 69 HA -0.24 -0.01 0.38 -0.75 4.62 4.00 3mi9B1 PHE 69 HB2 -0.34 0.11 0.14 -0.04 3.15 3.01 3mi9B1 PHE 69 HB3 -0.57 0.15 0.19 -0.04 3.06 2.78 3mi9B1 PHE 69 HD2 -1.28 0.05 -0.10 -0.04 7.28 5.90 3mi9B1 PHE 69 HE2 -0.61 -0.00 -0.20 -0.04 7.38 6.52 3mi9B1 PHE 69 HZ -1.70 -0.03 -0.10 -0.04 7.32 5.45 3mi9B1 TYR 70 H 0.02 0.53 -0.26 -0.55 8.29 8.03 3mi9B1 TYR 70 HA -0.20 0.19 0.56 -0.75 4.56 4.36 3mi9B1 TYR 70 HB2 -0.02 0.14 0.08 -0.04 3.06 3.22 3mi9B1 TYR 70 HB3 -0.12 -0.12 0.18 -0.04 2.98 2.88 3mi9B1 TYR 70 HD2 -0.25 0.14 -0.13 -0.04 7.15 6.87 3mi9B1 TYR 70 HE2 -0.17 0.01 -0.23 -0.04 6.85 6.41 3mi9B1 MET 71 H 0.02 0.61 -0.50 -0.55 8.47 8.06 3mi9B1 MET 71 HA -0.13 0.05 0.81 -0.75 4.52 4.50 3mi9B1 MET 71 HB2 0.09 0.18 0.12 -0.04 2.15 2.50 3mi9B1 MET 71 HB3 -0.55 -0.06 0.10 -0.04 2.03 1.47 3mi9B1 MET 71 HG2 -0.07 0.18 0.01 -0.04 2.63 2.71 3mi9B1 MET 71 HG3 -1.11 -0.04 -0.02 -0.04 2.56 1.35 3mi9B1 MET 71 HE3 -0.63 0.00 -0.06 -0.04 2.10 1.37 3mi9B1 ILE 72 H -0.12 0.30 0.04 -0.55 8.25 7.93 3mi9B1 ILE 72 HA -0.04 0.17 1.01 -0.75 4.18 4.56 3mi9B1 ILE 72 HB -0.21 0.08 0.19 -0.04 1.89 1.91 3mi9B1 ILE 72 HG12 0.20 -0.01 -0.21 -0.04 1.49 1.43 3mi9B1 ILE 72 HG13 0.27 0.09 -0.00 -0.04 1.21 1.52 3mi9B1 ILE 72 HG23 -0.07 -0.03 -0.02 -0.04 0.93 0.76 3mi9B1 ILE 72 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.78 3mi9B1 GLN 73 H -0.46 0.63 0.35 -0.55 8.47 8.45 3mi9B1 GLN 73 HA -0.09 0.13 0.81 -0.75 4.36 4.46 3mi9B1 GLN 73 HB2 -1.13 0.02 -0.11 -0.04 2.15 0.88 3mi9B1 GLN 73 HB3 -0.10 -0.07 0.02 -0.04 2.02 1.82 3mi9B1 GLN 73 HG2 -1.15 0.09 0.01 -0.04 2.40 1.31 3mi9B1 GLN 73 HG3 -1.50 -0.03 -0.05 -0.04 2.39 0.76 3mi9B1 GLN 73 HE21 -0.11 -0.01 -0.05 -0.04 6.97 6.75 3mi9B1 GLN 73 HE22 -0.34 0.03 -0.03 -0.04 7.69 7.31 3mi9B1 SER 74 H 0.10 0.12 0.09 -0.55 8.46 8.22 3mi9B1 SER 74 HA 0.16 0.18 0.69 -0.75 4.49 4.76 3mi9B1 SER 74 HB2 0.20 0.20 -0.37 -0.04 3.95 3.93 3mi9B1 SER 74 HB3 -0.19 -0.02 0.06 -0.04 3.93 3.75 3mi9B1 PHE 75 H 0.18 0.17 0.14 -0.55 8.34 8.29 3mi9B1 PHE 75 HA 0.03 0.27 0.32 -0.75 4.62 4.49 3mi9B1 PHE 75 HB2 -0.10 -0.04 0.10 -0.04 3.15 3.07 3mi9B1 PHE 75 HB3 -0.50 0.00 -0.01 -0.04 3.06 2.51 3mi9B1 PHE 75 HD2 -0.27 -0.10 0.12 -0.04 7.28 6.98 3mi9B1 PHE 75 HE2 -0.28 0.01 0.02 -0.04 7.38 7.10 3mi9B1 PHE 75 HZ -0.33 0.05 -0.17 -0.04 7.32 6.83 3mi9B1 THR 76 H 0.04 -0.05 -0.54 -0.55 8.28 7.19 3mi9B1 THR 76 HA -0.04 0.10 0.38 -0.75 4.39 4.07 3mi9B1 THR 76 HB -0.39 -0.13 0.07 -0.04 4.32 3.83 3mi9B1 THR 76 HG23 -0.22 0.02 -0.16 -0.04 1.22 0.83 3mi9B1 GLN 77 H -0.26 0.03 -0.08 -0.55 8.47 7.62 3mi9B1 GLN 77 HA -0.31 0.08 0.40 -0.75 4.36 3.77 3mi9B1 GLN 77 HB2 -0.41 -0.03 0.09 -0.04 2.15 1.76 3mi9B1 GLN 77 HB3 -0.29 -0.00 0.06 -0.04 2.02 1.75 3mi9B1 GLN 77 HG2 -1.36 0.02 -0.05 -0.04 2.40 0.97 3mi9B1 GLN 77 HG3 -0.45 -0.01 0.08 -0.04 2.39 1.96 3mi9B1 GLN 77 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 3mi9B1 GLN 77 HE22 -0.26 -0.01 -0.00 -0.04 7.69 7.38 3mi9B1 PHE 78 H 0.12 0.32 -0.53 -0.55 8.34 7.70 3mi9B1 PHE 78 HA 0.04 0.19 0.86 -0.75 4.62 4.95 3mi9B1 PHE 78 HB2 0.30 0.02 -0.04 -0.04 3.15 3.39 3mi9B1 PHE 78 HB3 0.14 -0.05 -0.07 -0.04 3.06 3.04 3mi9B1 PHE 78 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.16 3mi9B1 PHE 78 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 3mi9B1 PHE 78 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3mi9B1 PRO 79 HA 0.07 0.14 0.50 -0.51 4.44 4.65 3mi9B1 PRO 79 HB2 0.03 -0.13 0.09 -0.04 2.28 2.23 3mi9B1 PRO 79 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 3mi9B1 PRO 79 HG2 -0.00 0.02 0.06 -0.04 2.03 2.06 3mi9B1 PRO 79 HG3 -0.02 0.18 0.06 -0.04 2.03 2.21 3mi9B1 PRO 79 HD2 0.05 0.02 0.14 -0.04 3.68 3.84 3mi9B1 PRO 79 HD3 -0.03 0.31 -0.18 -0.04 3.65 3.71 3mi9B1 GLY 80 H 0.16 0.21 0.24 -0.55 8.43 8.50 3mi9B1 GLY 80 HA2 0.29 0.09 0.40 -0.51 4.01 4.28 3mi9B1 GLY 80 HA3 0.22 0.11 0.38 -0.51 4.01 4.21 3mi9B1 ASN 81 H 0.03 0.07 -0.34 -0.55 8.53 7.74 3mi9B1 ASN 81 HA 0.00 0.11 0.44 -0.75 4.76 4.56 3mi9B1 ASN 81 HB2 -0.01 -0.01 -0.01 -0.04 2.88 2.81 3mi9B1 ASN 81 HB3 -0.03 0.05 0.07 -0.04 2.79 2.84 3mi9B1 ASN 81 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 3mi9B1 ASN 81 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.64 3mi9B1 SER 82 H 0.04 0.58 -0.35 -0.55 8.46 8.18 3mi9B1 SER 82 HA 0.00 0.13 0.70 -0.75 4.49 4.56 3mi9B1 SER 82 HB2 0.06 0.09 0.11 -0.04 3.95 4.17 3mi9B1 SER 82 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.87 3mi9B1 VAL 83 H 0.01 0.42 -0.01 -0.55 8.24 8.11 3mi9B1 VAL 83 HA -0.21 -0.01 0.29 -0.75 4.13 3.45 3mi9B1 VAL 83 HB -0.07 0.06 0.03 -0.04 2.12 2.10 3mi9B1 VAL 83 HG13 -0.75 -0.00 -0.15 -0.04 0.97 0.03 3mi9B1 VAL 83 HG23 -0.27 0.03 -0.11 -0.04 0.95 0.55 3mi9B1 ALA 84 H -0.02 0.49 -0.25 -0.55 8.40 8.08 3mi9B1 ALA 84 HA -0.05 -0.01 0.31 -0.75 4.34 3.84 3mi9B1 ALA 84 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 3mi9B1 PRO 85 HA -0.01 0.01 0.35 -0.51 4.44 4.28 3mi9B1 PRO 85 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 3mi9B1 PRO 85 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.92 3mi9B1 PRO 85 HG2 -0.02 0.11 0.09 -0.04 2.03 2.17 3mi9B1 PRO 85 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.97 3mi9B1 PRO 85 HD2 -0.03 0.51 -0.43 -0.04 3.68 3.69 3mi9B1 PRO 85 HD3 -0.02 0.06 -0.09 -0.04 3.65 3.55 3mi9B1 ALA 86 H -0.05 0.38 -0.28 -0.55 8.40 7.91 3mi9B1 ALA 86 HA 0.05 -0.03 0.39 -0.75 4.34 3.99 3mi9B1 ALA 86 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 3mi9B1 ALA 87 H -0.09 0.77 -0.00 -0.55 8.40 8.53 3mi9B1 ALA 87 HA -0.03 -0.01 0.37 -0.75 4.34 3.91 3mi9B1 ALA 87 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 3mi9B1 LEU 88 H 0.01 0.67 -0.19 -0.55 8.37 8.31 3mi9B1 LEU 88 HA 0.00 0.00 0.39 -0.75 4.35 3.99 3mi9B1 LEU 88 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 3mi9B1 LEU 88 HB3 0.03 0.12 0.07 -0.04 1.64 1.81 3mi9B1 LEU 88 HG 0.01 -0.05 -0.14 -0.04 1.64 1.42 3mi9B1 LEU 88 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.80 3mi9B1 LEU 88 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 3mi9B1 PHE 89 H 0.16 0.56 -0.13 -0.55 8.34 8.38 3mi9B1 PHE 89 HA -0.02 -0.02 0.40 -0.75 4.62 4.24 3mi9B1 PHE 89 HB2 -0.02 0.05 0.10 -0.04 3.15 3.24 3mi9B1 PHE 89 HB3 -0.03 0.11 0.19 -0.04 3.06 3.28 3mi9B1 PHE 89 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.22 3mi9B1 PHE 89 HE2 0.01 0.16 -0.03 -0.04 7.38 7.47 3mi9B1 PHE 89 HZ 0.01 -0.08 0.02 -0.04 7.32 7.23 3mi9B1 LEU 90 H 0.07 0.68 -0.04 -0.55 8.37 8.53 3mi9B1 LEU 90 HA -0.21 -0.03 0.41 -0.75 4.35 3.77 3mi9B1 LEU 90 HB2 -0.06 -0.03 0.11 -0.04 1.64 1.63 3mi9B1 LEU 90 HB3 0.01 0.17 0.17 -0.04 1.64 1.95 3mi9B1 LEU 90 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 3mi9B1 LEU 90 HD13 -0.11 -0.03 0.02 -0.04 0.93 0.77 3mi9B1 LEU 90 HD23 -0.34 0.01 -0.05 -0.04 0.89 0.46 3mi9B1 ALA 91 H 0.06 0.66 -0.18 -0.55 8.40 8.39 3mi9B1 ALA 91 HA 0.10 0.00 0.36 -0.75 4.34 4.05 3mi9B1 ALA 91 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 3mi9B1 ALA 92 H -0.04 0.65 -0.19 -0.55 8.40 8.28 3mi9B1 ALA 92 HA -0.03 -0.02 0.26 -0.75 4.34 3.79 3mi9B1 ALA 92 HB3 -0.03 0.11 0.07 -0.04 1.41 1.51 3mi9B1 LYS 93 H -0.17 0.44 -0.28 -0.55 8.42 7.86 3mi9B1 LYS 93 HA -0.10 -0.04 0.42 -0.75 4.32 3.84 3mi9B1 LYS 93 HB2 -0.16 0.25 0.21 -0.04 1.87 2.13 3mi9B1 LYS 93 HB3 -0.12 -0.06 0.01 -0.04 1.79 1.58 3mi9B1 LYS 93 HG2 -0.30 -0.09 0.04 -0.04 1.46 1.07 3mi9B1 LYS 93 HG3 -0.55 0.17 0.10 -0.04 1.46 1.14 3mi9B1 LYS 93 HD2 -0.42 0.01 -0.01 -0.04 1.69 1.23 3mi9B1 LYS 93 HD3 -0.22 -0.02 0.00 -0.04 1.68 1.40 3mi9B1 LYS 93 HE2 -0.36 -0.05 -0.02 -0.04 2.99 2.52 3mi9B1 LYS 93 HE3 -1.92 0.00 -0.07 -0.04 2.99 0.96 3mi9B1 VAL 94 H -0.03 0.64 0.00 -0.55 8.24 8.30 3mi9B1 VAL 94 HA 0.00 -0.01 0.35 -0.75 4.13 3.72 3mi9B1 VAL 94 HB 0.07 0.04 0.13 -0.04 2.12 2.32 3mi9B1 VAL 94 HG13 0.08 0.01 -0.15 -0.04 0.97 0.86 3mi9B1 VAL 94 HG23 0.08 0.05 0.01 -0.04 0.95 1.04 3mi9B1 GLU 95 H -0.02 0.80 -0.18 -0.55 8.60 8.66 3mi9B1 GLU 95 HA 0.00 0.11 0.70 -0.75 4.29 4.35 3mi9B1 GLU 95 HB2 -0.02 0.05 0.00 -0.04 2.09 2.08 3mi9B1 GLU 95 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 3mi9B1 GLU 95 HG2 -0.04 0.08 -0.05 -0.04 2.34 2.29 3mi9B1 GLU 95 HG3 -0.03 -0.07 -0.26 -0.04 2.34 1.94 3mi9B1 GLU 96 H -0.01 0.42 -0.73 -0.55 8.60 7.73 3mi9B1 GLU 96 HA -0.01 0.07 0.36 -0.75 4.29 3.95 3mi9B1 GLU 96 HB2 0.00 0.09 -0.13 -0.04 2.09 2.01 3mi9B1 GLU 96 HB3 0.00 -0.07 0.20 -0.04 1.99 2.08 3mi9B1 GLU 96 HG2 0.00 0.14 -0.10 -0.04 2.34 2.35 3mi9B1 GLU 96 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.19 3mi9B1 GLN 97 H -0.02 0.73 -0.09 -0.55 8.47 8.55 3mi9B1 GLN 97 HA 0.01 0.07 0.54 -0.75 4.36 4.22 3mi9B1 GLN 97 HB2 -0.00 -0.09 0.04 -0.04 2.15 2.06 3mi9B1 GLN 97 HB3 0.01 -0.02 0.18 -0.04 2.02 2.15 3mi9B1 GLN 97 HG2 0.01 0.16 0.16 -0.04 2.40 2.69 3mi9B1 GLN 97 HG3 0.00 0.18 -0.32 -0.04 2.39 2.21 3mi9B1 GLN 97 HE21 0.01 -0.08 0.05 -0.04 6.97 6.92 3mi9B1 GLN 97 HE22 0.01 0.08 0.06 -0.04 7.69 7.80 3mi9B1 PRO 98 HA -0.05 -0.04 0.20 -0.51 4.44 4.04 3mi9B1 PRO 98 HB2 -0.01 -0.01 -0.12 -0.04 2.28 2.09 3mi9B1 PRO 98 HB3 -0.08 0.00 0.02 -0.04 2.02 1.93 3mi9B1 PRO 98 HG2 0.01 0.00 -0.02 -0.04 2.03 1.99 3mi9B1 PRO 98 HG3 -0.01 0.03 0.00 -0.04 2.03 2.01 3mi9B1 PRO 98 HD2 0.00 0.14 -0.10 -0.04 3.68 3.68 3mi9B1 PRO 98 HD3 -0.02 0.13 0.08 -0.04 3.65 3.80 3mi9B1 LYS 99 H 0.07 0.23 0.18 -0.55 8.42 8.35 3mi9B1 LYS 99 HA 0.15 0.16 0.80 -0.75 4.32 4.68 3mi9B1 LYS 99 HB2 0.14 -0.04 0.06 -0.04 1.87 1.99 3mi9B1 LYS 99 HB3 0.10 -0.06 0.05 -0.04 1.79 1.84 3mi9B1 LYS 99 HG2 0.04 0.10 -0.16 -0.04 1.46 1.39 3mi9B1 LYS 99 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.31 3mi9B1 LYS 99 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 3mi9B1 LYS 99 HD3 0.13 -0.03 0.03 -0.04 1.68 1.77 3mi9B1 LYS 99 HE2 0.04 0.18 -0.20 -0.04 2.99 2.97 3mi9B1 LYS 99 HE3 0.01 -0.08 -0.17 -0.04 2.99 2.72 3mi9B1 LYS 100 H 0.20 0.15 0.13 -0.55 8.42 8.34 3mi9B1 LYS 100 HA 0.21 0.13 0.43 -0.75 4.32 4.35 3mi9B1 LYS 100 HB2 0.12 -0.09 0.13 -0.04 1.87 2.00 3mi9B1 LYS 100 HB3 0.09 -0.07 0.14 -0.04 1.79 1.92 3mi9B1 LYS 100 HG2 0.10 0.07 0.03 -0.04 1.46 1.62 3mi9B1 LYS 100 HG3 0.08 0.07 0.09 -0.04 1.46 1.66 3mi9B1 LYS 100 HD2 0.03 -0.02 0.04 -0.04 1.69 1.71 3mi9B1 LYS 100 HD3 0.05 -0.01 0.05 -0.04 1.68 1.73 3mi9B1 LYS 100 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 3mi9B1 LYS 100 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 3mi9B1 LEU 101 H 0.10 0.19 0.20 -0.55 8.37 8.31 3mi9B1 LEU 101 HA -0.60 0.16 0.43 -0.75 4.35 3.57 3mi9B1 LEU 101 HB2 -0.32 0.08 0.15 -0.04 1.64 1.51 3mi9B1 LEU 101 HB3 -0.09 -0.03 0.13 -0.04 1.64 1.60 3mi9B1 LEU 101 HG -0.22 -0.03 -0.12 -0.04 1.64 1.24 3mi9B1 LEU 101 HD13 -0.68 -0.01 0.07 -0.04 0.93 0.27 3mi9B1 LEU 101 HD23 -0.17 0.05 0.05 -0.04 0.89 0.79 3mi9B1 GLU 102 H 0.04 0.06 -0.18 -0.55 8.60 7.98 3mi9B1 GLU 102 HA 0.08 0.13 0.47 -0.75 4.29 4.22 3mi9B1 GLU 102 HB2 0.07 -0.03 0.05 -0.04 2.09 2.14 3mi9B1 GLU 102 HB3 0.10 0.06 -0.02 -0.04 1.99 2.09 3mi9B1 GLU 102 HG2 0.23 0.05 -0.00 -0.04 2.34 2.58 3mi9B1 GLU 102 HG3 0.07 -0.06 0.01 -0.04 2.34 2.33 3mi9B1 HIS 103 H 0.16 0.05 -0.27 -0.55 8.41 7.81 3mi9B1 HIS 103 HA 0.03 0.07 0.38 -0.75 4.63 4.36 3mi9B1 HIS 103 HB2 0.04 -0.10 0.12 -0.04 3.26 3.28 3mi9B1 HIS 103 HB3 0.06 0.15 0.07 -0.04 3.20 3.43 3mi9B1 HIS 103 HD2 0.03 -0.09 0.06 -0.04 6.97 6.93 3mi9B1 HIS 103 HE1 0.03 0.14 0.03 -0.04 7.75 7.91 3mi9B1 VAL 104 H 0.07 0.42 -0.23 -0.55 8.24 7.95 3mi9B1 VAL 104 HA -0.05 0.06 0.32 -0.75 4.13 3.70 3mi9B1 VAL 104 HB -0.12 0.06 0.05 -0.04 2.12 2.08 3mi9B1 VAL 104 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 3mi9B1 VAL 104 HG23 0.13 0.01 -0.06 -0.04 0.95 1.00 3mi9B1 ILE 105 H -0.01 0.35 -0.33 -0.55 8.25 7.71 3mi9B1 ILE 105 HA -0.00 0.04 0.38 -0.75 4.18 3.84 3mi9B1 ILE 105 HB 0.05 0.06 0.12 -0.04 1.89 2.08 3mi9B1 ILE 105 HG12 -0.12 -0.04 -0.04 -0.04 1.49 1.25 3mi9B1 ILE 105 HG13 -0.15 0.13 0.08 -0.04 1.21 1.23 3mi9B1 ILE 105 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 3mi9B1 ILE 105 HD13 -0.22 -0.05 -0.10 -0.04 0.88 0.47 3mi9B1 LYS 106 H 0.10 0.45 -0.31 -0.55 8.42 8.10 3mi9B1 LYS 106 HA 0.11 0.02 0.47 -0.75 4.32 4.17 3mi9B1 LYS 106 HB2 0.09 -0.02 0.10 -0.04 1.87 1.99 3mi9B1 LYS 106 HB3 0.14 0.16 0.24 -0.04 1.79 2.30 3mi9B1 LYS 106 HG2 0.09 0.01 -0.31 -0.04 1.46 1.21 3mi9B1 LYS 106 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 3mi9B1 LYS 106 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.64 3mi9B1 LYS 106 HD3 0.15 0.03 0.01 -0.04 1.68 1.83 3mi9B1 LYS 106 HE2 0.07 0.03 -0.07 -0.04 2.99 2.98 3mi9B1 LYS 106 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 3mi9B1 VAL 107 H 0.08 0.58 0.05 -0.55 8.24 8.41 3mi9B1 VAL 107 HA 0.06 0.02 0.32 -0.75 4.13 3.78 3mi9B1 VAL 107 HB -0.02 0.05 0.12 -0.04 2.12 2.23 3mi9B1 VAL 107 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.84 3mi9B1 VAL 107 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3mi9B1 ALA 108 H 0.03 0.59 -0.30 -0.55 8.40 8.17 3mi9B1 ALA 108 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 3mi9B1 ALA 108 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3mi9B1 HIS 109 H 0.16 0.47 -0.25 -0.55 8.41 8.25 3mi9B1 HIS 109 HA 0.11 -0.03 0.36 -0.75 4.63 4.32 3mi9B1 HIS 109 HB2 0.11 0.02 0.13 -0.04 3.26 3.47 3mi9B1 HIS 109 HB3 0.08 0.09 0.14 -0.04 3.20 3.47 3mi9B1 HIS 109 HD2 0.12 -0.06 -0.06 -0.04 6.97 6.94 3mi9B1 HIS 109 HE1 0.07 0.09 -0.70 -0.04 7.75 7.17 3mi9B1 THR 110 H 0.14 0.57 -0.14 -0.55 8.28 8.31 3mi9B1 THR 110 HA 0.13 0.11 0.23 -0.75 4.39 4.10 3mi9B1 THR 110 HB 0.06 0.10 0.09 -0.04 4.32 4.53 3mi9B1 THR 110 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 3mi9B1 CYS 111 H -0.00 0.48 -0.27 -0.55 8.50 8.15 3mi9B1 CYS 111 HA -0.03 0.04 0.46 -0.75 4.58 4.29 3mi9B1 CYS 111 HB2 -0.04 0.08 0.16 -0.04 2.97 3.13 3mi9B1 CYS 111 HB3 -0.04 -0.07 -0.01 -0.04 2.97 2.81 3mi9B1 LEU 112 H -0.18 0.66 0.03 -0.55 8.37 8.33 3mi9B1 LEU 112 HA -0.24 0.07 0.59 -0.75 4.35 4.01 3mi9B1 LEU 112 HB2 -0.59 0.05 0.04 -0.04 1.64 1.09 3mi9B1 LEU 112 HB3 -0.60 -0.09 0.11 -0.04 1.64 1.02 3mi9B1 LEU 112 HG -0.14 0.08 0.08 -0.04 1.64 1.62 3mi9B1 LEU 112 HD13 -0.09 0.00 0.02 -0.04 0.93 0.81 3mi9B1 LEU 112 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 3mi9B1 HIS 113 H -0.24 0.50 -0.54 -0.55 8.41 7.58 3mi9B1 HIS 113 HA -0.11 0.01 0.65 -0.75 4.63 4.42 3mi9B1 HIS 113 HB2 -1.07 0.10 0.04 -0.04 3.26 2.30 3mi9B1 HIS 113 HB3 -0.23 -0.20 0.06 -0.04 3.20 2.78 3mi9B1 HIS 113 HD2 -0.50 -0.04 -0.09 -0.04 6.97 6.30 3mi9B1 HIS 113 HE1 -0.05 -0.06 -0.01 -0.04 7.75 7.59 3mi9B1 PRO 114 HA 0.04 0.12 0.49 -0.51 4.44 4.58 3mi9B1 PRO 114 HB2 0.01 -0.09 0.02 -0.04 2.28 2.18 3mi9B1 PRO 114 HB3 0.02 -0.02 0.12 -0.04 2.02 2.09 3mi9B1 PRO 114 HG2 -0.01 -0.06 0.07 -0.04 2.03 1.98 3mi9B1 PRO 114 HG3 -0.02 0.31 0.14 -0.04 2.03 2.42 3mi9B1 PRO 114 HD2 -0.01 -0.05 0.06 -0.04 3.68 3.64 3mi9B1 PRO 114 HD3 -0.08 0.18 -0.35 -0.04 3.65 3.36 3mi9B1 GLN 115 H 0.04 -0.01 -0.27 -0.55 8.47 7.69 3mi9B1 GLN 115 HA 0.04 0.07 0.49 -0.75 4.36 4.21 3mi9B1 GLN 115 HB2 0.04 -0.13 0.12 -0.04 2.15 2.14 3mi9B1 GLN 115 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 3mi9B1 GLN 115 HG2 0.03 0.01 0.04 -0.04 2.40 2.43 3mi9B1 GLN 115 HG3 0.02 -0.02 0.02 -0.04 2.39 2.38 3mi9B1 GLN 115 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 3mi9B1 GLN 115 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 3mi9B1 GLU 116 H 0.07 -0.05 -0.04 -0.55 8.60 8.03 3mi9B1 GLU 116 HA 0.06 -0.03 0.29 -0.75 4.29 3.85 3mi9B1 GLU 116 HB2 0.11 0.08 -0.02 -0.04 2.09 2.22 3mi9B1 GLU 116 HB3 0.12 -0.02 0.10 -0.04 1.99 2.14 3mi9B1 GLU 116 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3mi9B1 GLU 116 HG3 0.02 -0.06 0.07 -0.04 2.34 2.33 3mi9B1 SER 117 H 0.07 0.07 0.13 -0.55 8.46 8.19 3mi9B1 SER 117 HA 0.07 0.29 0.89 -0.75 4.49 4.99 3mi9B1 SER 117 HB2 0.02 0.07 -0.06 -0.04 3.95 3.94 3mi9B1 SER 117 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.81 3mi9B1 LEU 118 H -0.13 0.12 0.07 -0.55 8.37 7.89 3mi9B1 LEU 118 HA -0.61 0.09 0.30 -0.75 4.35 3.38 3mi9B1 LEU 118 HB2 -0.13 -0.07 0.07 -0.04 1.64 1.47 3mi9B1 LEU 118 HB3 -0.16 0.06 -0.01 -0.04 1.64 1.49 3mi9B1 LEU 118 HG -0.15 0.07 0.03 -0.04 1.64 1.55 3mi9B1 LEU 118 HD13 -0.04 -0.01 0.07 -0.04 0.93 0.91 3mi9B1 LEU 118 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.80 3mi9B1 PRO 119 HA -0.04 0.04 0.49 -0.51 4.44 4.41 3mi9B1 PRO 119 HB2 0.12 -0.03 -0.06 -0.04 2.28 2.27 3mi9B1 PRO 119 HB3 0.03 -0.07 0.06 -0.04 2.02 2.00 3mi9B1 PRO 119 HG2 0.07 0.03 0.00 -0.04 2.03 2.09 3mi9B1 PRO 119 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 3mi9B1 PRO 119 HD2 -0.04 0.06 0.14 -0.04 3.68 3.79 3mi9B1 PRO 119 HD3 -0.44 0.21 0.13 -0.04 3.65 3.51 3mi9B1 ASP 120 H -0.05 0.09 0.18 -0.55 8.40 8.07 3mi9B1 ASP 120 HA -0.13 0.15 0.41 -0.75 4.63 4.30 3mi9B1 ASP 120 HB2 -0.05 0.14 0.18 -0.04 2.71 2.94 3mi9B1 ASP 120 HB3 -0.04 -0.12 0.23 -0.04 2.70 2.72 3mi9B1 THR 121 H -0.29 0.21 0.19 -0.55 8.28 7.84 3mi9B1 THR 121 HA -1.49 0.10 0.35 -0.75 4.39 2.59 3mi9B1 THR 121 HB -0.40 0.01 0.17 -0.04 4.32 4.06 3mi9B1 THR 121 HG23 -0.55 0.02 0.05 -0.04 1.22 0.70 3mi9B1 ARG 122 H -0.11 -0.25 -1.27 -0.55 8.46 6.28 3mi9B1 ARG 122 HA 0.00 0.22 0.80 -0.75 4.34 4.61 3mi9B1 ARG 122 HB2 -0.03 -0.05 -0.06 -0.04 1.90 1.71 3mi9B1 ARG 122 HB3 -0.01 0.03 0.02 -0.04 1.80 1.80 3mi9B1 ARG 122 HG2 -0.03 0.08 -0.10 -0.04 1.67 1.58 3mi9B1 ARG 122 HG3 -0.07 -0.12 -0.30 -0.04 1.67 1.13 3mi9B1 ARG 122 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.06 3mi9B1 ARG 122 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 3mi9B1 SER 123 H -0.02 0.25 0.01 -0.55 8.46 8.16 3mi9B1 SER 123 HA 0.01 0.08 0.40 -0.75 4.49 4.23 3mi9B1 SER 123 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 3mi9B1 SER 123 HB3 0.00 -0.03 0.20 -0.04 3.93 4.06 3mi9B1 GLU 124 H 0.02 0.13 0.18 -0.55 8.60 8.39 3mi9B1 GLU 124 HA 0.03 0.16 0.42 -0.75 4.29 4.14 3mi9B1 GLU 124 HB2 0.01 -0.09 0.21 -0.04 2.09 2.18 3mi9B1 GLU 124 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 3mi9B1 GLU 124 HG2 0.01 -0.00 0.10 -0.04 2.34 2.40 3mi9B1 GLU 124 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 3mi9B1 ALA 125 H 0.03 0.08 -0.00 -0.55 8.40 7.96 3mi9B1 ALA 125 HA 0.01 0.08 0.30 -0.75 4.34 3.97 3mi9B1 ALA 125 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 3mi9B1 TYR 126 H 0.14 0.04 -0.60 -0.55 8.29 7.32 3mi9B1 TYR 126 HA -0.01 0.06 0.36 -0.75 4.56 4.20 3mi9B1 TYR 126 HB2 -0.03 0.03 -0.17 -0.04 3.06 2.85 3mi9B1 TYR 126 HB3 -0.02 0.07 0.00 -0.04 2.98 2.99 3mi9B1 TYR 126 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.01 3mi9B1 TYR 126 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 3mi9B1 LEU 127 H 0.21 0.42 -0.07 -0.55 8.37 8.38 3mi9B1 LEU 127 HA -0.07 -0.04 0.29 -0.75 4.35 3.77 3mi9B1 LEU 127 HB2 0.04 0.11 0.09 -0.04 1.64 1.84 3mi9B1 LEU 127 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 3mi9B1 LEU 127 HG 0.15 0.09 -0.05 -0.04 1.64 1.79 3mi9B1 LEU 127 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3mi9B1 LEU 127 HD23 0.09 -0.02 0.02 -0.04 0.89 0.94 3mi9B1 GLN 128 H -0.02 0.52 -0.79 -0.55 8.47 7.62 3mi9B1 GLN 128 HA -0.03 -0.02 0.36 -0.75 4.36 3.92 3mi9B1 GLN 128 HB2 -0.01 -0.04 -0.09 -0.04 2.15 1.96 3mi9B1 GLN 128 HB3 -0.02 0.33 0.17 -0.04 2.02 2.45 3mi9B1 GLN 128 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 3mi9B1 GLN 128 HG3 -0.02 -0.01 -0.22 -0.04 2.39 2.09 3mi9B1 GLN 128 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.90 3mi9B1 GLN 128 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.60 3mi9B1 GLN 129 H -0.10 0.61 0.19 -0.55 8.47 8.62 3mi9B1 GLN 129 HA -0.07 -0.03 0.49 -0.75 4.36 4.00 3mi9B1 GLN 129 HB2 -0.08 -0.04 0.04 -0.04 2.15 2.03 3mi9B1 GLN 129 HB3 -0.05 0.01 0.15 -0.04 2.02 2.09 3mi9B1 GLN 129 HG2 -0.18 0.30 0.37 -0.04 2.40 2.84 3mi9B1 GLN 129 HG3 -0.35 -0.08 0.02 -0.04 2.39 1.94 3mi9B1 GLN 129 HE21 0.12 0.01 -0.02 -0.04 6.97 7.03 3mi9B1 GLN 129 HE22 0.02 0.01 0.01 -0.04 7.69 7.70 3mi9B1 VAL 130 H -0.35 0.52 -0.20 -0.55 8.24 7.66 3mi9B1 VAL 130 HA -0.24 -0.02 0.29 -0.75 4.13 3.40 3mi9B1 VAL 130 HB -0.22 0.20 0.02 -0.04 2.12 2.08 3mi9B1 VAL 130 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.71 3mi9B1 VAL 130 HG23 -0.66 0.01 -0.10 -0.04 0.95 0.15 3mi9B1 GLN 131 H -0.11 0.44 -0.64 -0.55 8.47 7.62 3mi9B1 GLN 131 HA -0.05 0.01 0.58 -0.75 4.36 4.15 3mi9B1 GLN 131 HB2 -0.04 0.36 0.28 -0.04 2.15 2.70 3mi9B1 GLN 131 HB3 -0.02 -0.10 0.01 -0.04 2.02 1.87 3mi9B1 GLN 131 HG2 -0.04 0.26 0.08 -0.04 2.40 2.66 3mi9B1 GLN 131 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.28 3mi9B1 GLN 131 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3mi9B1 GLN 131 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 3mi9B1 ASP 132 H -0.06 0.49 0.18 -0.55 8.40 8.46 3mi9B1 ASP 132 HA -0.01 -0.02 0.40 -0.75 4.63 4.24 3mi9B1 ASP 132 HB2 -0.04 0.05 0.21 -0.04 2.71 2.88 3mi9B1 ASP 132 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.64 3mi9B1 LEU 133 H -0.08 0.67 -0.30 -0.55 8.37 8.11 3mi9B1 LEU 133 HA -0.06 0.03 0.43 -0.75 4.35 4.00 3mi9B1 LEU 133 HB2 -0.12 0.05 0.02 -0.04 1.64 1.55 3mi9B1 LEU 133 HB3 -0.16 0.07 0.08 -0.04 1.64 1.59 3mi9B1 LEU 133 HG -0.09 -0.04 -0.06 -0.04 1.64 1.41 3mi9B1 LEU 133 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.60 3mi9B1 LEU 133 HD23 -0.23 -0.01 -0.18 -0.04 0.89 0.43 3mi9B1 VAL 134 H -0.07 0.41 -0.09 -0.55 8.24 7.94 3mi9B1 VAL 134 HA 0.03 -0.03 0.33 -0.75 4.13 3.70 3mi9B1 VAL 134 HB -0.01 0.15 0.22 -0.04 2.12 2.44 3mi9B1 VAL 134 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3mi9B1 VAL 134 HG23 -0.02 0.09 0.16 -0.04 0.95 1.13 3mi9B1 ILE 135 H -0.01 0.72 -0.15 -0.55 8.25 8.26 3mi9B1 ILE 135 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 3mi9B1 ILE 135 HB 0.01 0.11 0.15 -0.04 1.89 2.12 3mi9B1 ILE 135 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 3mi9B1 ILE 135 HG13 -0.00 0.20 -0.01 -0.04 1.21 1.35 3mi9B1 ILE 135 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.74 3mi9B1 ILE 135 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 3mi9B1 LEU 136 H -0.00 0.68 -0.07 -0.55 8.37 8.43 3mi9B1 LEU 136 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 3mi9B1 LEU 136 HB2 -0.02 0.28 0.24 -0.04 1.64 2.10 3mi9B1 LEU 136 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.50 3mi9B1 LEU 136 HG -0.13 -0.05 -0.03 -0.04 1.64 1.38 3mi9B1 LEU 136 HD13 0.17 0.00 -0.00 -0.04 0.93 1.06 3mi9B1 LEU 136 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.56 3mi9B1 GLU 137 H -0.02 0.70 -0.14 -0.55 8.60 8.60 3mi9B1 GLU 137 HA -0.08 -0.03 0.34 -0.75 4.29 3.77 3mi9B1 GLU 137 HB2 0.08 -0.01 0.09 -0.04 2.09 2.20 3mi9B1 GLU 137 HB3 0.04 0.23 0.18 -0.04 1.99 2.40 3mi9B1 GLU 137 HG2 -0.03 -0.02 -0.16 -0.04 2.34 2.08 3mi9B1 GLU 137 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 3mi9B1 SER 138 H -0.01 0.51 -0.18 -0.55 8.46 8.23 3mi9B1 SER 138 HA -0.06 -0.02 0.36 -0.75 4.49 4.02 3mi9B1 SER 138 HB2 0.01 0.15 0.14 -0.04 3.95 4.21 3mi9B1 SER 138 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 3mi9B1 ILE 139 H -0.03 0.47 -0.14 -0.55 8.25 8.00 3mi9B1 ILE 139 HA -0.03 0.01 0.48 -0.75 4.18 3.88 3mi9B1 ILE 139 HB -0.04 0.13 0.17 -0.04 1.89 2.11 3mi9B1 ILE 139 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 3mi9B1 ILE 139 HG13 0.03 0.11 0.04 -0.04 1.21 1.35 3mi9B1 ILE 139 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.68 3mi9B1 ILE 139 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.95 3mi9B1 ILE 140 H -0.12 0.64 -0.09 -0.55 8.25 8.13 3mi9B1 ILE 140 HA 0.07 0.03 0.45 -0.75 4.18 3.97 3mi9B1 ILE 140 HB -0.22 0.15 0.18 -0.04 1.89 1.96 3mi9B1 ILE 140 HG12 -0.71 -0.03 -0.02 -0.04 1.49 0.70 3mi9B1 ILE 140 HG13 -0.35 0.09 0.01 -0.04 1.21 0.91 3mi9B1 ILE 140 HG23 -0.30 -0.01 -0.16 -0.04 0.93 0.42 3mi9B1 ILE 140 HD13 -0.30 -0.03 -0.15 -0.04 0.88 0.36 3mi9B1 LEU 141 H -0.26 0.65 -0.02 -0.55 8.37 8.19 3mi9B1 LEU 141 HA -0.57 -0.00 0.32 -0.75 4.35 3.34 3mi9B1 LEU 141 HB2 -0.41 0.13 0.15 -0.04 1.64 1.46 3mi9B1 LEU 141 HB3 -1.50 -0.05 -0.05 -0.04 1.64 -0.00 3mi9B1 LEU 141 HG -0.29 0.07 0.03 -0.04 1.64 1.41 3mi9B1 LEU 141 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3mi9B1 LEU 141 HD23 -0.37 -0.01 -0.04 -0.04 0.89 0.43 3mi9B1 GLN 142 H -0.22 0.55 -0.22 -0.55 8.47 8.03 3mi9B1 GLN 142 HA -0.01 0.01 0.48 -0.75 4.36 4.09 3mi9B1 GLN 142 HB2 -0.03 0.08 0.17 -0.04 2.15 2.32 3mi9B1 GLN 142 HB3 0.04 -0.04 0.02 -0.04 2.02 1.99 3mi9B1 GLN 142 HG2 0.21 -0.06 0.01 -0.04 2.40 2.52 3mi9B1 GLN 142 HG3 0.05 0.08 0.06 -0.04 2.39 2.54 3mi9B1 GLN 142 HE21 0.05 -0.07 -0.08 -0.04 6.97 6.83 3mi9B1 GLN 142 HE22 0.06 0.03 -0.06 -0.04 7.69 7.68 3mi9B1 THR 143 H -0.11 0.60 -0.14 -0.55 8.28 8.08 3mi9B1 THR 143 HA -0.03 0.01 0.44 -0.75 4.39 4.05 3mi9B1 THR 143 HB -0.08 0.05 0.22 -0.04 4.32 4.47 3mi9B1 THR 143 HG23 -0.30 -0.01 -0.01 -0.04 1.22 0.85 3mi9B1 LEU 144 H -0.16 0.63 -0.13 -0.55 8.37 8.16 3mi9B1 LEU 144 HA -0.10 0.12 0.46 -0.75 4.35 4.07 3mi9B1 LEU 144 HB2 -0.34 -0.03 0.03 -0.04 1.64 1.26 3mi9B1 LEU 144 HB3 -0.36 0.01 0.13 -0.04 1.64 1.38 3mi9B1 LEU 144 HG -0.27 0.13 0.03 -0.04 1.64 1.49 3mi9B1 LEU 144 HD13 -0.66 -0.02 -0.05 -0.04 0.93 0.16 3mi9B1 LEU 144 HD23 -0.53 0.03 -0.05 -0.04 0.89 0.31 3mi9B1 GLY 145 H 0.06 0.38 -0.91 -0.55 8.43 7.41 3mi9B1 GLY 145 HA2 0.20 0.04 0.30 -0.51 4.01 4.04 3mi9B1 GLY 145 HA3 0.22 -0.00 0.33 -0.51 4.01 4.05 3mi9B1 PHE 146 H -0.18 0.46 -0.36 -0.55 8.34 7.70 3mi9B1 PHE 146 HA -0.07 -0.03 0.18 -0.75 4.62 3.94 3mi9B1 PHE 146 HB2 0.01 0.18 -0.26 -0.04 3.15 3.04 3mi9B1 PHE 146 HB3 -0.01 -0.09 0.20 -0.04 3.06 3.11 3mi9B1 PHE 146 HD2 -0.02 -0.02 -0.15 -0.04 7.28 7.06 3mi9B1 PHE 146 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.21 3mi9B1 PHE 146 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.17 3mi9B1 GLU 147 H 0.00 0.54 -0.34 -0.55 8.60 8.26 3mi9B1 GLU 147 HA 0.07 -0.00 0.68 -0.75 4.29 4.29 3mi9B1 GLU 147 HB2 0.18 0.09 0.04 -0.04 2.09 2.36 3mi9B1 GLU 147 HB3 -0.05 0.04 0.16 -0.04 1.99 2.10 3mi9B1 GLU 147 HG2 0.03 0.00 -0.11 -0.04 2.34 2.22 3mi9B1 GLU 147 HG3 0.10 -0.06 0.04 -0.04 2.34 2.38 3mi9B1 LEU 148 H 0.05 0.14 0.11 -0.55 8.37 8.12 3mi9B1 LEU 148 HA 0.08 0.21 0.69 -0.75 4.35 4.58 3mi9B1 LEU 148 HB2 0.06 -0.02 -0.01 -0.04 1.64 1.63 3mi9B1 LEU 148 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 3mi9B1 LEU 148 HG 0.03 0.15 -0.33 -0.04 1.64 1.45 3mi9B1 LEU 148 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 3mi9B1 LEU 148 HD23 -0.15 0.00 -0.18 -0.04 0.89 0.52 3mi9B1 THR 149 H 0.05 0.03 0.05 -0.55 8.28 7.86 3mi9B1 THR 149 HA 0.03 0.08 0.56 -0.75 4.39 4.29 3mi9B1 THR 149 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 3mi9B1 THR 149 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 3mi9B1 ILE 150 H -0.05 0.18 0.19 -0.55 8.25 8.02 3mi9B1 ILE 150 HA -0.09 0.22 0.95 -0.75 4.18 4.51 3mi9B1 ILE 150 HB -0.27 -0.07 0.02 -0.04 1.89 1.53 3mi9B1 ILE 150 HG12 -0.04 0.18 -0.24 -0.04 1.49 1.35 3mi9B1 ILE 150 HG13 -0.24 0.00 -0.04 -0.04 1.21 0.89 3mi9B1 ILE 150 HG23 -0.36 0.01 -0.16 -0.04 0.93 0.38 3mi9B1 ILE 150 HD13 -0.01 0.06 -0.26 -0.04 0.88 0.63 3mi9B1 ASP 151 H -0.10 0.25 0.15 -0.55 8.40 8.14 3mi9B1 ASP 151 HA -0.07 0.12 0.85 -0.75 4.63 4.78 3mi9B1 ASP 151 HB2 0.05 0.04 0.01 -0.04 2.71 2.78 3mi9B1 ASP 151 HB3 0.08 0.00 0.10 -0.04 2.70 2.84 3mi9B1 HIS 152 H 0.05 0.15 0.15 -0.55 8.41 8.22 3mi9B1 HIS 152 HA 0.14 0.34 0.96 -0.75 4.63 5.32 3mi9B1 HIS 152 HB2 0.05 -0.06 0.05 -0.04 3.26 3.27 3mi9B1 HIS 152 HB3 0.16 -0.06 0.03 -0.04 3.20 3.28 3mi9B1 HIS 152 HD2 -0.06 -0.00 -0.07 -0.04 6.97 6.80 3mi9B1 HIS 152 HE1 -0.08 0.14 -0.28 -0.04 7.75 7.49 3mi9B1 PRO 153 HA 0.29 0.17 0.39 -0.51 4.44 4.78 3mi9B1 PRO 153 HB2 0.04 0.01 -0.00 -0.04 2.28 2.28 3mi9B1 PRO 153 HB3 0.14 0.02 -0.08 -0.04 2.02 2.05 3mi9B1 PRO 153 HG2 0.18 0.14 0.03 -0.04 2.03 2.34 3mi9B1 PRO 153 HG3 0.20 0.05 0.06 -0.04 2.03 2.29 3mi9B1 PRO 153 HD2 0.44 0.10 0.16 -0.04 3.68 4.34 3mi9B1 PRO 153 HD3 0.32 0.28 0.25 -0.04 3.65 4.46 3mi9B1 HIS 154 H 0.56 0.18 -0.24 -0.55 8.41 8.35 3mi9B1 HIS 154 HA 0.08 0.04 0.32 -0.75 4.63 4.32 3mi9B1 HIS 154 HB2 0.09 0.00 -0.02 -0.04 3.26 3.29 3mi9B1 HIS 154 HB3 0.11 0.04 -0.00 -0.04 3.20 3.30 3mi9B1 HIS 154 HD2 -1.49 0.02 -0.00 -0.04 6.97 5.46 3mi9B1 HIS 154 HE1 -0.05 0.14 -0.26 -0.04 7.75 7.53 3mi9B1 THR 155 H 0.21 0.32 -0.36 -0.55 8.28 7.90 3mi9B1 THR 155 HA 0.09 0.05 0.39 -0.75 4.39 4.16 3mi9B1 THR 155 HB -0.23 0.08 0.09 -0.04 4.32 4.21 3mi9B1 THR 155 HG23 -0.14 0.01 -0.06 -0.04 1.22 0.98 3mi9B1 HIS 156 H 0.13 0.32 -0.06 -0.55 8.41 8.26 3mi9B1 HIS 156 HA 0.13 0.10 0.58 -0.75 4.63 4.68 3mi9B1 HIS 156 HB2 0.13 0.06 0.08 -0.04 3.26 3.49 3mi9B1 HIS 156 HB3 0.13 0.02 0.09 -0.04 3.20 3.40 3mi9B1 HIS 156 HD2 0.12 0.07 -0.18 -0.04 6.97 6.93 3mi9B1 HIS 156 HE1 0.06 0.03 -0.03 -0.04 7.75 7.77 3mi9B1 VAL 157 H 0.21 0.46 -0.20 -0.55 8.24 8.16 3mi9B1 VAL 157 HA 0.20 0.05 0.33 -0.75 4.13 3.96 3mi9B1 VAL 157 HB 0.16 0.09 0.09 -0.04 2.12 2.42 3mi9B1 VAL 157 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.76 3mi9B1 VAL 157 HG23 0.10 0.06 -0.13 -0.04 0.95 0.94 3mi9B1 VAL 158 H 0.19 0.53 -0.02 -0.55 8.24 8.39 3mi9B1 VAL 158 HA 0.12 0.01 0.38 -0.75 4.13 3.89 3mi9B1 VAL 158 HB 0.12 0.07 0.11 -0.04 2.12 2.38 3mi9B1 VAL 158 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.94 3mi9B1 VAL 158 HG23 0.23 0.07 0.08 -0.04 0.95 1.28 3mi9B1 LYS 159 H 0.11 0.37 -0.22 -0.55 8.42 8.12 3mi9B1 LYS 159 HA 0.08 0.01 0.36 -0.75 4.32 4.02 3mi9B1 LYS 159 HB2 0.06 0.11 0.18 -0.04 1.87 2.18 3mi9B1 LYS 159 HB3 0.13 0.09 0.11 -0.04 1.79 2.07 3mi9B1 LYS 159 HG2 0.11 0.01 -0.04 -0.04 1.46 1.51 3mi9B1 LYS 159 HG3 0.07 -0.04 0.06 -0.04 1.46 1.51 3mi9B1 LYS 159 HD2 0.12 0.03 0.01 -0.04 1.69 1.81 3mi9B1 LYS 159 HD3 0.08 -0.02 0.01 -0.04 1.68 1.71 3mi9B1 LYS 159 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 3mi9B1 LYS 159 HE3 0.00 0.15 0.02 -0.04 2.99 3.13 3mi9B1 CYS 160 H 0.17 0.42 -0.39 -0.55 8.50 8.15 3mi9B1 CYS 160 HA 0.17 0.09 0.51 -0.75 4.58 4.60 3mi9B1 CYS 160 HB2 0.28 0.07 0.06 -0.04 2.97 3.33 3mi9B1 CYS 160 HB3 0.22 0.08 0.13 -0.04 2.97 3.36 3mi9B1 THR 161 H 0.13 0.66 0.04 -0.55 8.28 8.55 3mi9B1 THR 161 HA 0.10 -0.02 0.37 -0.75 4.39 4.09 3mi9B1 THR 161 HB 0.05 -0.07 -0.02 -0.04 4.32 4.24 3mi9B1 THR 161 HG23 0.10 0.04 -0.02 -0.04 1.22 1.29 3mi9B1 GLN 162 H 0.08 0.61 -0.21 -0.55 8.47 8.40 3mi9B1 GLN 162 HA 0.03 0.02 0.41 -0.75 4.36 4.06 3mi9B1 GLN 162 HB2 0.05 0.11 0.07 -0.04 2.15 2.34 3mi9B1 GLN 162 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 3mi9B1 GLN 162 HG2 0.06 0.30 0.12 -0.04 2.40 2.83 3mi9B1 GLN 162 HG3 0.05 -0.07 -0.09 -0.04 2.39 2.24 3mi9B1 GLN 162 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3mi9B1 GLN 162 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 3mi9B1 LEU 163 H 0.08 0.35 -0.28 -0.55 8.37 7.97 3mi9B1 LEU 163 HA 0.03 0.01 0.39 -0.75 4.35 4.03 3mi9B1 LEU 163 HB2 0.07 0.08 0.19 -0.04 1.64 1.93 3mi9B1 LEU 163 HB3 0.09 0.09 0.22 -0.04 1.64 2.00 3mi9B1 LEU 163 HG -0.08 -0.02 -0.16 -0.04 1.64 1.34 3mi9B1 LEU 163 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 3mi9B1 LEU 163 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.90 3mi9B1 VAL 164 H 0.09 0.41 -0.23 -0.55 8.24 7.96 3mi9B1 VAL 164 HA 0.06 0.16 0.74 -0.75 4.13 4.35 3mi9B1 VAL 164 HB 0.26 -0.06 0.09 -0.04 2.12 2.37 3mi9B1 VAL 164 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 3mi9B1 VAL 164 HG23 0.20 0.03 -0.08 -0.04 0.95 1.06 3mi9B1 ARG 165 H 0.05 0.32 -0.47 -0.55 8.46 7.80 3mi9B1 ARG 165 HA 0.00 0.05 0.33 -0.75 4.34 3.97 3mi9B1 ARG 165 HB2 0.03 0.13 0.02 -0.04 1.90 2.05 3mi9B1 ARG 165 HB3 -0.02 -0.08 0.17 -0.04 1.80 1.84 3mi9B1 ARG 165 HG2 0.01 0.13 -0.03 -0.04 1.67 1.74 3mi9B1 ARG 165 HG3 0.03 0.02 -0.25 -0.04 1.67 1.42 3mi9B1 ARG 165 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3mi9B1 ARG 165 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 3mi9B1 ALA 166 H 0.02 0.42 -0.07 -0.55 8.40 8.23 3mi9B1 ALA 166 HA -0.50 0.04 0.31 -0.75 4.34 3.43 3mi9B1 ALA 166 HB3 -0.03 -0.05 0.00 -0.04 1.41 1.29 3mi9B1 SER 167 H -0.44 0.05 0.16 -0.55 8.46 7.68 3mi9B1 SER 167 HA -0.17 0.22 0.53 -0.75 4.49 4.32 3mi9B1 SER 167 HB2 -0.15 0.01 0.17 -0.04 3.95 3.94 3mi9B1 SER 167 HB3 -0.30 0.16 0.16 -0.04 3.93 3.91 3mi9B1 LYS 168 H -0.08 0.22 0.17 -0.55 8.42 8.17 3mi9B1 LYS 168 HA -0.04 0.13 0.36 -0.75 4.32 4.02 3mi9B1 LYS 168 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.87 3mi9B1 LYS 168 HB3 -0.04 0.04 0.04 -0.04 1.79 1.79 3mi9B1 LYS 168 HG2 -0.04 0.06 0.06 -0.04 1.46 1.49 3mi9B1 LYS 168 HG3 -0.05 -0.00 0.12 -0.04 1.46 1.49 3mi9B1 LYS 168 HD2 -0.03 0.04 0.03 -0.04 1.69 1.68 3mi9B1 LYS 168 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.63 3mi9B1 LYS 168 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 3mi9B1 LYS 168 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 3mi9B1 ASP 169 H -0.06 0.09 -0.22 -0.55 8.40 7.65 3mi9B1 ASP 169 HA -0.01 0.12 0.40 -0.75 4.63 4.38 3mi9B1 ASP 169 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 3mi9B1 ASP 169 HB3 -0.05 0.01 0.00 -0.04 2.70 2.62 3mi9B1 LEU 170 H -0.08 0.10 -0.24 -0.55 8.37 7.61 3mi9B1 LEU 170 HA 0.05 0.13 0.47 -0.75 4.35 4.24 3mi9B1 LEU 170 HB2 -0.10 0.04 0.07 -0.04 1.64 1.61 3mi9B1 LEU 170 HB3 -0.14 -0.01 0.09 -0.04 1.64 1.54 3mi9B1 LEU 170 HG 0.06 -0.03 -0.20 -0.04 1.64 1.43 3mi9B1 LEU 170 HD13 0.13 0.02 -0.16 -0.04 0.93 0.87 3mi9B1 LEU 170 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 3mi9B1 ALA 171 H -0.02 0.56 -0.32 -0.55 8.40 8.08 3mi9B1 ALA 171 HA 0.06 0.00 0.34 -0.75 4.34 3.99 3mi9B1 ALA 171 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 3mi9B1 GLN 172 H 0.03 0.47 -0.19 -0.55 8.47 8.23 3mi9B1 GLN 172 HA 0.09 0.02 0.45 -0.75 4.36 4.17 3mi9B1 GLN 172 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 3mi9B1 GLN 172 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 3mi9B1 GLN 172 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 3mi9B1 GLN 172 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.32 3mi9B1 GLN 172 HE21 -0.15 0.03 -0.10 -0.04 6.97 6.71 3mi9B1 GLN 172 HE22 -0.05 -0.04 -0.07 -0.04 7.69 7.50 3mi9B1 THR 173 H 0.12 0.52 -0.16 -0.55 8.28 8.21 3mi9B1 THR 173 HA 0.30 0.04 0.39 -0.75 4.39 4.36 3mi9B1 THR 173 HB 0.17 0.04 0.15 -0.04 4.32 4.63 3mi9B1 THR 173 HG23 0.36 -0.00 -0.05 -0.04 1.22 1.49 3mi9B1 SER 174 H 0.15 0.57 -0.23 -0.55 8.46 8.40 3mi9B1 SER 174 HA 0.11 0.15 0.38 -0.75 4.49 4.37 3mi9B1 SER 174 HB2 0.13 0.11 0.09 -0.04 3.95 4.24 3mi9B1 SER 174 HB3 0.11 -0.09 -0.13 -0.04 3.93 3.78 3mi9B1 TYR 175 H 0.27 0.51 -0.19 -0.55 8.29 8.33 3mi9B1 TYR 175 HA 0.02 -0.06 0.41 -0.75 4.56 4.17 3mi9B1 TYR 175 HB2 0.09 0.06 0.12 -0.04 3.06 3.30 3mi9B1 TYR 175 HB3 0.12 0.15 0.15 -0.04 2.98 3.36 3mi9B1 TYR 175 HD2 0.16 0.04 -0.10 -0.04 7.15 7.21 3mi9B1 TYR 175 HE2 0.19 0.00 -0.04 -0.04 6.85 6.96 3mi9B1 PHE 176 H 0.41 0.65 -0.21 -0.55 8.34 8.63 3mi9B1 PHE 176 HA 0.14 -0.02 0.43 -0.75 4.62 4.41 3mi9B1 PHE 176 HB2 0.14 0.02 0.10 -0.04 3.15 3.37 3mi9B1 PHE 176 HB3 0.13 0.14 0.19 -0.04 3.06 3.48 3mi9B1 PHE 176 HD2 0.07 -0.02 0.05 -0.04 7.28 7.33 3mi9B1 PHE 176 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.31 3mi9B1 PHE 176 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 3mi9B1 MET 177 H 0.11 0.56 -0.20 -0.55 8.47 8.39 3mi9B1 MET 177 HA -0.17 0.04 0.48 -0.75 4.52 4.11 3mi9B1 MET 177 HB2 0.06 0.13 0.17 -0.04 2.15 2.47 3mi9B1 MET 177 HB3 0.05 -0.09 0.04 -0.04 2.03 1.98 3mi9B1 MET 177 HG2 0.16 0.29 0.06 -0.04 2.63 3.10 3mi9B1 MET 177 HG3 -0.02 -0.05 -0.00 -0.04 2.56 2.44 3mi9B1 MET 177 HE3 -0.38 -0.01 -0.03 -0.04 2.10 1.64 3mi9B1 ALA 178 H -0.07 0.48 -0.25 -0.55 8.40 8.01 3mi9B1 ALA 178 HA 0.00 0.01 0.39 -0.75 4.34 3.99 3mi9B1 ALA 178 HB3 -0.61 0.02 0.06 -0.04 1.41 0.84 3mi9B1 THR 179 H -0.09 0.44 -0.20 -0.55 8.28 7.88 3mi9B1 THR 179 HA 0.29 -0.01 0.38 -0.75 4.39 4.30 3mi9B1 THR 179 HB 0.19 0.22 0.15 -0.04 4.32 4.84 3mi9B1 THR 179 HG23 0.26 -0.01 -0.07 -0.04 1.22 1.35 3mi9B1 ASN 180 H -0.00 0.46 -0.13 -0.55 8.53 8.31 3mi9B1 ASN 180 HA 0.07 0.03 0.43 -0.75 4.76 4.53 3mi9B1 ASN 180 HB2 0.08 0.08 0.13 -0.04 2.88 3.12 3mi9B1 ASN 180 HB3 0.12 -0.02 0.04 -0.04 2.79 2.89 3mi9B1 ASN 180 HD21 -2.44 -0.05 -0.08 -0.04 7.03 4.42 3mi9B1 ASN 180 HD22 -0.77 -0.06 -0.10 -0.04 7.74 6.77 3mi9B1 SER 181 H 0.16 0.46 -0.40 -0.55 8.46 8.13 3mi9B1 SER 181 HA -0.46 -0.02 0.41 -0.75 4.49 3.67 3mi9B1 SER 181 HB2 -0.04 -0.15 0.05 -0.04 3.95 3.77 3mi9B1 SER 181 HB3 0.14 0.12 0.12 -0.04 3.93 4.27 3mi9B1 LEU 182 H 0.13 0.35 -0.23 -0.55 8.37 8.07 3mi9B1 LEU 182 HA 0.10 -0.01 0.47 -0.75 4.35 4.16 3mi9B1 LEU 182 HB2 0.12 0.14 0.18 -0.04 1.64 2.04 3mi9B1 LEU 182 HB3 0.05 -0.01 0.00 -0.04 1.64 1.65 3mi9B1 LEU 182 HG 0.18 0.06 0.06 -0.04 1.64 1.90 3mi9B1 LEU 182 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3mi9B1 LEU 182 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.00 3mi9B1 HIS 183 H 0.27 0.38 -0.05 -0.55 8.41 8.47 3mi9B1 HIS 183 HA 0.07 0.02 0.40 -0.75 4.63 4.36 3mi9B1 HIS 183 HB2 0.06 -0.03 0.19 -0.04 3.26 3.43 3mi9B1 HIS 183 HB3 0.05 0.00 -0.04 -0.04 3.20 3.17 3mi9B1 HIS 183 HD2 0.07 0.20 -0.04 -0.04 6.97 7.15 3mi9B1 HIS 183 HE1 0.04 0.00 -0.06 -0.04 7.75 7.69 3mi9B1 LEU 184 H 0.10 0.73 0.05 -0.55 8.37 8.70 3mi9B1 LEU 184 HA 0.05 0.17 0.80 -0.75 4.35 4.62 3mi9B1 LEU 184 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.62 3mi9B1 LEU 184 HB3 0.04 -0.02 0.01 -0.04 1.64 1.64 3mi9B1 LEU 184 HG 0.12 0.01 0.09 -0.04 1.64 1.82 3mi9B1 LEU 184 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.97 3mi9B1 LEU 184 HD23 0.07 0.01 -0.15 -0.04 0.89 0.79 3mi9B1 THR 185 H -0.18 0.35 -0.02 -0.55 8.28 7.88 3mi9B1 THR 185 HA -0.27 0.24 0.98 -0.75 4.39 4.58 3mi9B1 THR 185 HB -1.09 -0.07 0.13 -0.04 4.32 3.24 3mi9B1 THR 185 HG23 -1.06 0.03 -0.03 -0.04 1.22 0.11 3mi9B1 THR 186 H -0.25 0.14 0.07 -0.55 8.28 7.70 3mi9B1 THR 186 HA -0.47 0.29 0.79 -0.75 4.39 4.25 3mi9B1 THR 186 HB -0.09 0.02 0.14 -0.04 4.32 4.36 3mi9B1 THR 186 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 3mi9B1 PHE 187 H -0.14 0.24 -0.24 -0.55 8.34 7.65 3mi9B1 PHE 187 HA 0.08 0.06 0.43 -0.75 4.62 4.44 3mi9B1 PHE 187 HB2 -0.03 0.09 0.03 -0.04 3.15 3.19 3mi9B1 PHE 187 HB3 0.14 -0.03 -0.00 -0.04 3.06 3.13 3mi9B1 PHE 187 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.17 3mi9B1 PHE 187 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.27 3mi9B1 PHE 187 HZ -0.00 0.07 -0.00 -0.04 7.32 7.35 3mi9B1 SER 188 H 0.06 0.20 -0.32 -0.55 8.46 7.85 3mi9B1 SER 188 HA 0.18 0.09 0.35 -0.75 4.49 4.36 3mi9B1 SER 188 HB2 0.12 0.04 0.08 -0.04 3.95 4.14 3mi9B1 SER 188 HB3 0.12 -0.05 0.04 -0.04 3.93 4.00 3mi9B1 LEU 189 H 0.05 0.33 -0.62 -0.55 8.37 7.59 3mi9B1 LEU 189 HA 0.07 0.36 0.83 -0.75 4.35 4.85 3mi9B1 LEU 189 HB2 0.08 0.07 0.06 -0.04 1.64 1.80 3mi9B1 LEU 189 HB3 0.33 -0.02 0.10 -0.04 1.64 2.01 3mi9B1 LEU 189 HG -0.00 -0.14 -0.15 -0.04 1.64 1.31 3mi9B1 LEU 189 HD13 0.04 0.02 -0.05 -0.04 0.93 0.90 3mi9B1 LEU 189 HD23 0.27 0.03 -0.19 -0.04 0.89 0.95 3mi9B1 GLN 190 H 0.10 0.36 -0.14 -0.55 8.47 8.25 3mi9B1 GLN 190 HA -0.01 0.19 1.15 -0.75 4.36 4.93 3mi9B1 GLN 190 HB2 -0.63 -0.08 0.10 -0.04 2.15 1.50 3mi9B1 GLN 190 HB3 -0.77 -0.08 0.04 -0.04 2.02 1.17 3mi9B1 GLN 190 HG2 -0.00 0.18 -0.17 -0.04 2.40 2.36 3mi9B1 GLN 190 HG3 0.04 0.17 -0.20 -0.04 2.39 2.35 3mi9B1 GLN 190 HE21 0.19 -0.06 -0.12 -0.04 6.97 6.94 3mi9B1 GLN 190 HE22 0.12 0.10 -0.26 -0.04 7.69 7.61 3mi9B1 TYR 191 H 0.10 0.69 0.28 -0.55 8.29 8.81 3mi9B1 TYR 191 HA -0.09 0.14 0.95 -0.75 4.56 4.81 3mi9B1 TYR 191 HB2 -0.08 -0.01 -0.01 -0.04 3.06 2.93 3mi9B1 TYR 191 HB3 -0.12 -0.11 0.02 -0.04 2.98 2.73 3mi9B1 TYR 191 HD2 -0.22 -0.01 -0.02 -0.04 7.15 6.87 3mi9B1 TYR 191 HE2 -0.15 -0.00 -0.05 -0.04 6.85 6.60 3mi9B1 THR 192 H -0.07 0.06 0.13 -0.55 8.28 7.85 3mi9B1 THR 192 HA 0.09 0.27 0.43 -0.75 4.39 4.43 3mi9B1 THR 192 HB -0.05 0.08 0.11 -0.04 4.32 4.42 3mi9B1 THR 192 HG23 -0.32 0.04 0.05 -0.04 1.22 0.94 3mi9B1 PRO 193 HA 0.14 0.03 0.32 -0.51 4.44 4.41 3mi9B1 PRO 193 HB2 0.12 0.03 -0.14 -0.04 2.28 2.25 3mi9B1 PRO 193 HB3 0.23 -0.11 -0.50 -0.04 2.02 1.60 3mi9B1 PRO 193 HG2 0.12 0.01 -0.02 -0.04 2.03 2.11 3mi9B1 PRO 193 HG3 0.15 0.18 0.06 -0.04 2.03 2.38 3mi9B1 PRO 193 HD2 0.09 0.08 0.17 -0.04 3.68 3.98 3mi9B1 PRO 193 HD3 0.23 0.26 0.23 -0.04 3.65 4.33 3mi9B1 PRO 194 HA -0.29 0.08 0.46 -0.51 4.44 4.18 3mi9B1 PRO 194 HB2 -0.15 -0.08 -0.01 -0.04 2.28 2.01 3mi9B1 PRO 194 HB3 -0.23 0.30 0.04 -0.04 2.02 2.09 3mi9B1 PRO 194 HG2 -0.22 0.07 0.03 -0.04 2.03 1.88 3mi9B1 PRO 194 HG3 -1.07 0.07 -0.00 -0.04 2.03 0.98 3mi9B1 PRO 194 HD2 -0.11 0.01 -0.18 -0.04 3.68 3.36 3mi9B1 PRO 194 HD3 -0.14 0.17 0.00 -0.04 3.65 3.64 3mi9B1 VAL 195 H -0.06 0.30 -0.21 -0.55 8.24 7.72 3mi9B1 VAL 195 HA -0.09 0.02 0.39 -0.75 4.13 3.70 3mi9B1 VAL 195 HB -0.03 0.16 0.06 -0.04 2.12 2.28 3mi9B1 VAL 195 HG13 -0.27 -0.00 -0.14 -0.04 0.97 0.52 3mi9B1 VAL 195 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 3mi9B1 VAL 196 H 0.03 0.55 -0.23 -0.55 8.24 8.04 3mi9B1 VAL 196 HA -0.02 0.01 0.29 -0.75 4.13 3.65 3mi9B1 VAL 196 HB 0.13 0.06 0.00 -0.04 2.12 2.27 3mi9B1 VAL 196 HG13 0.18 -0.01 -0.10 -0.04 0.97 1.00 3mi9B1 VAL 196 HG23 0.16 0.04 -0.23 -0.04 0.95 0.88 3mi9B1 ALA 197 H 0.08 0.48 -0.42 -0.55 8.40 8.00 3mi9B1 ALA 197 HA 0.14 -0.02 0.32 -0.75 4.34 4.02 3mi9B1 ALA 197 HB3 0.20 0.06 0.02 -0.04 1.41 1.65 3mi9B1 CYS 198 H 0.11 0.46 -0.25 -0.55 8.50 8.27 3mi9B1 CYS 198 HA 0.53 0.01 0.41 -0.75 4.58 4.78 3mi9B1 CYS 198 HB2 -0.03 0.20 0.18 -0.04 2.97 3.28 3mi9B1 CYS 198 HB3 -0.04 -0.10 -0.03 -0.04 2.97 2.76 3mi9B1 VAL 199 H 0.04 0.51 -0.20 -0.55 8.24 8.04 3mi9B1 VAL 199 HA 0.06 -0.00 0.40 -0.75 4.13 3.84 3mi9B1 VAL 199 HB 0.05 0.16 0.11 -0.04 2.12 2.41 3mi9B1 VAL 199 HG13 0.15 -0.00 -0.20 -0.04 0.97 0.88 3mi9B1 VAL 199 HG23 -0.26 0.05 -0.04 -0.04 0.95 0.66 3mi9B1 CYS 200 H 0.15 0.55 -0.18 -0.55 8.50 8.47 3mi9B1 CYS 200 HA 0.11 0.03 0.34 -0.75 4.58 4.31 3mi9B1 CYS 200 HB2 0.12 0.11 0.05 -0.04 2.97 3.20 3mi9B1 CYS 200 HB3 0.09 0.06 0.02 -0.04 2.97 3.10 3mi9B1 ILE 201 H 0.19 0.36 -0.37 -0.55 8.25 7.88 3mi9B1 ILE 201 HA 0.03 0.07 0.63 -0.75 4.18 4.14 3mi9B1 ILE 201 HB 0.20 0.06 0.14 -0.04 1.89 2.25 3mi9B1 ILE 201 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 3mi9B1 ILE 201 HG13 0.13 0.04 -0.05 -0.04 1.21 1.29 3mi9B1 ILE 201 HG23 -0.59 -0.01 -0.21 -0.04 0.93 0.07 3mi9B1 ILE 201 HD13 0.23 0.00 -0.09 -0.04 0.88 0.98 3mi9B1 HIS 202 H 0.35 0.73 0.05 -0.55 8.41 8.99 3mi9B1 HIS 202 HA 0.08 -0.01 0.35 -0.75 4.63 4.29 3mi9B1 HIS 202 HB2 0.35 0.03 0.13 -0.04 3.26 3.73 3mi9B1 HIS 202 HB3 0.05 0.12 0.16 -0.04 3.20 3.49 3mi9B1 HIS 202 HD2 -0.07 0.13 -0.22 -0.04 6.97 6.77 3mi9B1 HIS 202 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 3mi9B1 LEU 203 H -0.02 0.63 -0.23 -0.55 8.37 8.20 3mi9B1 LEU 203 HA -0.49 0.02 0.40 -0.75 4.35 3.53 3mi9B1 LEU 203 HB2 -0.26 0.03 0.08 -0.04 1.64 1.45 3mi9B1 LEU 203 HB3 -0.36 0.05 0.07 -0.04 1.64 1.36 3mi9B1 LEU 203 HG -1.93 -0.00 -0.21 -0.04 1.64 -0.54 3mi9B1 LEU 203 HD13 -0.93 -0.02 0.04 -0.04 0.93 -0.02 3mi9B1 LEU 203 HD23 -0.69 0.00 -0.05 -0.04 0.89 0.10 3mi9B1 ALA 204 H -0.15 0.41 -0.23 -0.55 8.40 7.89 3mi9B1 ALA 204 HA 0.09 -0.00 0.36 -0.75 4.34 4.04 3mi9B1 ALA 204 HB3 0.08 0.02 0.09 -0.04 1.41 1.55 3mi9B1 CYS 205 H -0.09 0.75 -0.28 -0.55 8.50 8.34 3mi9B1 CYS 205 HA 0.15 -0.05 0.41 -0.75 4.58 4.33 3mi9B1 CYS 205 HB2 -0.13 0.10 0.14 -0.04 2.97 3.03 3mi9B1 CYS 205 HB3 -0.09 0.16 0.05 -0.04 2.97 3.05 3mi9B1 LYS 206 H -0.24 0.46 -0.20 -0.55 8.42 7.89 3mi9B1 LYS 206 HA -0.07 0.03 0.54 -0.75 4.32 4.07 3mi9B1 LYS 206 HB2 -0.42 0.12 0.18 -0.04 1.87 1.71 3mi9B1 LYS 206 HB3 -0.15 -0.05 0.04 -0.04 1.79 1.58 3mi9B1 LYS 206 HG2 -0.34 -0.04 0.01 -0.04 1.46 1.04 3mi9B1 LYS 206 HG3 -0.51 0.07 0.01 -0.04 1.46 0.99 3mi9B1 LYS 206 HD2 -0.22 -0.01 -0.03 -0.04 1.69 1.39 3mi9B1 LYS 206 HD3 -0.14 -0.01 -0.00 -0.04 1.68 1.49 3mi9B1 LYS 206 HE2 -0.20 -0.00 -0.04 -0.04 2.99 2.71 3mi9B1 LYS 206 HE3 -0.67 -0.03 -0.07 -0.04 2.99 2.18 3mi9B1 TRP 207 H -0.07 0.47 -0.04 -0.55 7.97 7.79 3mi9B1 TRP 207 HA -0.01 0.05 0.41 -0.75 4.62 4.32 3mi9B1 TRP 207 HB2 -0.00 0.09 0.10 -0.04 3.23 3.38 3mi9B1 TRP 207 HB3 -0.00 -0.04 0.06 -0.04 3.23 3.21 3mi9B1 TRP 207 HD1 -0.02 0.00 -0.05 -0.04 7.22 7.12 3mi9B1 TRP 207 HE1 -0.04 -0.00 -0.03 -0.04 10.20 10.09 3mi9B1 TRP 207 HE3 -0.02 -0.02 -0.05 -0.04 7.59 7.46 3mi9B1 TRP 207 HZ2 -0.14 0.01 -0.04 -0.04 7.44 7.23 3mi9B1 TRP 207 HZ3 -0.12 -0.02 -0.06 -0.04 7.13 6.88 3mi9B1 TRP 207 HH2 -0.29 -0.00 -0.06 -0.04 7.19 6.80 3mi9B1 SER 208 H 0.17 0.24 -0.60 -0.55 8.46 7.72 3mi9B1 SER 208 HA 0.12 0.18 0.82 -0.75 4.49 4.85 3mi9B1 SER 208 HB2 0.08 -0.07 0.13 -0.04 3.95 4.05 3mi9B1 SER 208 HB3 0.10 -0.04 -0.02 -0.04 3.93 3.93 3mi9B1 ASN 209 H 0.12 0.44 -0.39 -0.55 8.53 8.15 3mi9B1 ASN 209 HA 0.07 0.03 0.35 -0.75 4.76 4.46 3mi9B1 ASN 209 HB2 0.08 0.03 -0.02 -0.04 2.88 2.92 3mi9B1 ASN 209 HB3 0.09 0.03 -0.05 -0.04 2.79 2.82 3mi9B1 ASN 209 HD21 0.05 -0.05 0.03 -0.04 7.03 7.02 3mi9B1 ASN 209 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 3mi9B1 TRP 210 H 0.22 0.52 -0.20 -0.55 7.97 7.96 3mi9B1 TRP 210 HA -0.01 0.13 0.87 -0.75 4.62 4.87 3mi9B1 TRP 210 HB2 -0.02 0.09 -0.01 -0.04 3.23 3.25 3mi9B1 TRP 210 HB3 -0.05 -0.08 0.06 -0.04 3.23 3.12 3mi9B1 TRP 210 HD1 -0.01 0.06 0.05 -0.04 7.22 7.28 3mi9B1 TRP 210 HE1 -0.02 0.04 -0.07 -0.04 10.20 10.11 3mi9B1 TRP 210 HE3 -0.13 -0.01 -0.07 -0.04 7.59 7.34 3mi9B1 TRP 210 HZ2 -0.04 0.10 -0.04 -0.04 7.44 7.42 3mi9B1 TRP 210 HZ3 -0.18 -0.04 -0.08 -0.04 7.13 6.79 3mi9B1 TRP 210 HH2 -0.09 0.13 -0.11 -0.04 7.19 7.08 3mi9B1 GLU 211 H -0.21 0.21 0.02 -0.55 8.60 8.08 3mi9B1 GLU 211 HA -0.29 0.15 0.85 -0.75 4.29 4.24 3mi9B1 GLU 211 HB2 -0.05 0.04 -0.11 -0.04 2.09 1.93 3mi9B1 GLU 211 HB3 -0.09 -0.01 0.14 -0.04 1.99 1.98 3mi9B1 GLU 211 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 3mi9B1 GLU 211 HG3 -0.03 0.03 -0.15 -0.04 2.34 2.15 3mi9B1 ILE 212 H -1.00 0.14 -0.07 -0.55 8.25 6.78 3mi9B1 ILE 212 HA -1.13 0.10 0.31 -0.75 4.18 2.70 3mi9B1 ILE 212 HB -0.47 -0.13 0.08 -0.04 1.89 1.33 3mi9B1 ILE 212 HG12 -2.34 0.07 -0.02 -0.04 1.49 -0.84 3mi9B1 ILE 212 HG13 -1.54 -0.00 -0.00 -0.04 1.21 -0.38 3mi9B1 ILE 212 HG23 -0.16 0.06 -0.09 -0.04 0.93 0.69 3mi9B1 ILE 212 HD13 -1.19 -0.01 -0.07 -0.04 0.88 -0.44 3mi9B1 PRO 213 HA -0.03 0.01 0.44 -0.51 4.44 4.35 3mi9B1 PRO 213 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 3mi9B1 PRO 213 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3mi9B1 PRO 213 HG2 0.08 0.03 0.07 -0.04 2.03 2.17 3mi9B1 PRO 213 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 3mi9B1 PRO 213 HD2 -0.02 0.10 0.17 -0.04 3.68 3.90 3mi9B1 PRO 213 HD3 -0.20 0.12 0.16 -0.04 3.65 3.69 3mi9B1 VAL 214 H -0.01 0.11 0.14 -0.55 8.24 7.92 3mi9B1 VAL 214 HA -0.08 0.01 0.60 -0.75 4.13 3.90 3mi9B1 VAL 214 HB -0.09 -0.06 0.07 -0.04 2.12 2.00 3mi9B1 VAL 214 HG13 -0.43 0.02 -0.28 -0.04 0.97 0.23 3mi9B1 VAL 214 HG23 0.06 -0.02 0.04 -0.04 0.95 0.98 3mi9B1 SER 215 H -0.05 0.21 0.13 -0.55 8.46 8.21 3mi9B1 SER 215 HA -0.03 -0.02 0.27 -0.75 4.49 3.95 3mi9B1 SER 215 HB2 0.08 0.00 0.02 -0.04 3.95 4.02 3mi9B1 SER 215 HB3 0.04 0.02 -0.05 -0.04 3.93 3.89 3mi9B1 THR 216 H -0.02 0.07 0.11 -0.55 8.28 7.90 3mi9B1 THR 216 HA -0.02 -0.04 0.38 -0.75 4.39 3.96 3mi9B1 THR 216 HB -0.01 0.02 -0.02 -0.04 4.32 4.28 3mi9B1 THR 216 HG23 -0.00 0.00 0.08 -0.04 1.22 1.25 3mi9B1 ASP 217 H -0.03 0.06 0.11 -0.55 8.40 7.99 3mi9B1 ASP 217 HA -0.04 -0.03 0.35 -0.75 4.63 4.16 3mi9B1 ASP 217 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.64 3mi9B1 ASP 217 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.68 3mi9B1 GLY 218 H -0.10 0.19 -0.18 -0.55 8.43 7.80 3mi9B1 GLY 218 HA2 -0.08 0.03 0.48 -0.51 4.01 3.92 3mi9B1 GLY 218 HA3 -0.07 0.01 0.33 -0.51 4.01 3.77 3mi9B1 LYS 219 H -0.10 0.13 0.07 -0.55 8.42 7.96 3mi9B1 LYS 219 HA -0.27 0.07 0.51 -0.75 4.32 3.87 3mi9B1 LYS 219 HB2 -0.20 0.02 -0.03 -0.04 1.87 1.62 3mi9B1 LYS 219 HB3 -0.33 -0.02 0.07 -0.04 1.79 1.47 3mi9B1 LYS 219 HG2 -0.19 0.00 0.02 -0.04 1.46 1.24 3mi9B1 LYS 219 HG3 -0.18 -0.01 0.05 -0.04 1.46 1.29 3mi9B1 LYS 219 HD2 -0.36 0.02 -0.03 -0.04 1.69 1.28 3mi9B1 LYS 219 HD3 -0.24 0.00 -0.01 -0.04 1.68 1.39 3mi9B1 LYS 219 HE2 -0.37 -0.01 -0.04 -0.04 2.99 2.53 3mi9B1 LYS 219 HE3 -1.09 -0.03 -0.14 -0.04 2.99 1.70 3mi9B1 HIS 220 H -0.53 0.10 0.18 -0.55 8.41 7.62 3mi9B1 HIS 220 HA -0.38 0.19 0.70 -0.75 4.63 4.39 3mi9B1 HIS 220 HB2 -2.19 -0.04 0.11 -0.04 3.26 1.10 3mi9B1 HIS 220 HB3 -2.17 -0.04 0.05 -0.04 3.20 0.99 3mi9B1 HIS 220 HD2 -0.16 -0.01 0.03 -0.04 6.97 6.79 3mi9B1 HIS 220 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 3mi9B1 TRP 221 H 0.05 0.28 0.08 -0.55 7.97 7.83 3mi9B1 TRP 221 HA -0.01 0.13 0.25 -0.75 4.62 4.24 3mi9B1 TRP 221 HB2 0.00 0.06 -0.01 -0.04 3.23 3.24 3mi9B1 TRP 221 HB3 -0.10 0.14 0.06 -0.04 3.23 3.30 3mi9B1 TRP 221 HD1 -0.01 0.16 0.02 -0.04 7.22 7.34 3mi9B1 TRP 221 HE1 0.41 0.04 -0.02 -0.04 10.20 10.59 3mi9B1 TRP 221 HE3 0.17 0.04 -0.40 -0.04 7.59 7.36 3mi9B1 TRP 221 HZ2 0.23 0.01 -0.02 -0.04 7.44 7.62 3mi9B1 TRP 221 HZ3 0.18 0.02 -0.08 -0.04 7.13 7.20 3mi9B1 TRP 221 HH2 0.13 0.19 0.13 -0.04 7.19 7.60 3mi9B1 TRP 222 H -1.70 0.08 -0.29 -0.55 7.97 5.51 3mi9B1 TRP 222 HA -0.53 0.12 0.42 -0.75 4.62 3.87 3mi9B1 TRP 222 HB2 -0.73 -0.02 0.03 -0.04 3.23 2.47 3mi9B1 TRP 222 HB3 -2.30 0.02 0.01 -0.04 3.23 0.92 3mi9B1 TRP 222 HD1 -0.31 0.12 -0.43 -0.04 7.22 6.55 3mi9B1 TRP 222 HE1 -0.20 0.15 -0.09 -0.04 10.20 10.02 3mi9B1 TRP 222 HE3 -1.68 0.03 -0.05 -0.04 7.59 5.84 3mi9B1 TRP 222 HZ2 -0.25 0.01 0.01 -0.04 7.44 7.17 3mi9B1 TRP 222 HZ3 -0.15 0.09 -0.02 -0.04 7.13 7.00 3mi9B1 TRP 222 HH2 -0.72 0.05 0.00 -0.04 7.19 6.49 3mi9B1 GLU 223 H -0.79 0.56 -0.26 -0.55 8.60 7.56 3mi9B1 GLU 223 HA -0.11 0.24 0.53 -0.75 4.29 4.20 3mi9B1 GLU 223 HB2 -0.46 0.21 0.11 -0.04 2.09 1.91 3mi9B1 GLU 223 HB3 -0.35 0.00 0.05 -0.04 1.99 1.65 3mi9B1 GLU 223 HG2 -0.11 0.10 0.09 -0.04 2.34 2.37 3mi9B1 GLU 223 HG3 -0.44 -0.08 0.04 -0.04 2.34 1.81 3mi9B1 TYR 224 H 0.11 0.39 -0.54 -0.55 8.29 7.70 3mi9B1 TYR 224 HA -0.00 0.13 0.62 -0.75 4.56 4.56 3mi9B1 TYR 224 HB2 0.09 0.22 0.06 -0.04 3.06 3.38 3mi9B1 TYR 224 HB3 0.07 -0.02 0.11 -0.04 2.98 3.10 3mi9B1 TYR 224 HD2 -0.04 0.03 -0.10 -0.04 7.15 7.00 3mi9B1 TYR 224 HE2 -0.07 -0.01 -0.19 -0.04 6.85 6.55 3mi9B1 VAL 225 H 0.08 0.26 -0.44 -0.55 8.24 7.59 3mi9B1 VAL 225 HA 0.17 0.22 0.93 -0.75 4.13 4.70 3mi9B1 VAL 225 HB 0.14 0.01 0.08 -0.04 2.12 2.32 3mi9B1 VAL 225 HG13 0.17 -0.03 -0.06 -0.04 0.97 1.00 3mi9B1 VAL 225 HG23 0.35 0.02 -0.17 -0.04 0.95 1.12 3mi9B1 ASP 226 H 0.04 0.62 0.21 -0.55 8.40 8.71 3mi9B1 ASP 226 HA -0.01 0.13 0.58 -0.75 4.63 4.57 3mi9B1 ASP 226 HB2 -0.05 0.08 -0.23 -0.04 2.71 2.47 3mi9B1 ASP 226 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.58 3mi9B1 ALA 227 H -0.03 0.16 0.12 -0.55 8.40 8.10 3mi9B1 ALA 227 HA -0.02 0.23 0.71 -0.75 4.34 4.50 3mi9B1 ALA 227 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 3mi9B1 THR 228 H -0.04 -0.04 -0.11 -0.55 8.28 7.54 3mi9B1 THR 228 HA -0.04 0.24 0.73 -0.75 4.39 4.57 3mi9B1 THR 228 HB -0.06 0.03 0.04 -0.04 4.32 4.30 3mi9B1 THR 228 HG23 -0.05 0.00 -0.03 -0.04 1.22 1.11 3mi9B1 VAL 229 H -0.06 -0.02 -0.24 -0.55 8.24 7.37 3mi9B1 VAL 229 HA -0.22 -0.03 0.32 -0.75 4.13 3.44 3mi9B1 VAL 229 HB -0.05 0.17 -0.03 -0.04 2.12 2.17 3mi9B1 VAL 229 HG13 -0.73 -0.03 -0.22 -0.04 0.97 -0.05 3mi9B1 VAL 229 HG23 -0.15 -0.02 -0.02 -0.04 0.95 0.72 3mi9B1 THR 230 H -0.36 0.10 0.24 -0.55 8.28 7.70 3mi9B1 THR 230 HA -0.19 0.29 0.84 -0.75 4.39 4.57 3mi9B1 THR 230 HB -0.15 -0.05 0.16 -0.04 4.32 4.23 3mi9B1 THR 230 HG23 -0.08 0.11 -0.05 -0.04 1.22 1.16 3mi9B1 LEU 231 H -0.42 0.27 0.14 -0.55 8.37 7.82 3mi9B1 LEU 231 HA -1.10 0.09 0.43 -0.75 4.35 3.01 3mi9B1 LEU 231 HB2 -0.56 0.05 0.11 -0.04 1.64 1.20 3mi9B1 LEU 231 HB3 -0.25 0.01 0.11 -0.04 1.64 1.47 3mi9B1 LEU 231 HG -0.21 -0.01 -0.19 -0.04 1.64 1.19 3mi9B1 LEU 231 HD13 -0.28 0.00 0.03 -0.04 0.93 0.63 3mi9B1 LEU 231 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 3mi9B1 GLU 232 H -0.25 0.10 -0.15 -0.55 8.60 7.75 3mi9B1 GLU 232 HA -0.15 0.11 0.35 -0.75 4.29 3.84 3mi9B1 GLU 232 HB2 -0.15 -0.05 0.06 -0.04 2.09 1.92 3mi9B1 GLU 232 HB3 -0.11 0.07 0.00 -0.04 1.99 1.92 3mi9B1 GLU 232 HG2 -0.07 0.08 0.03 -0.04 2.34 2.33 3mi9B1 GLU 232 HG3 -0.09 0.05 0.04 -0.04 2.34 2.30 3mi9B1 LEU 233 H -0.28 0.06 -0.31 -0.55 8.37 7.29 3mi9B1 LEU 233 HA -0.20 0.07 0.37 -0.75 4.35 3.84 3mi9B1 LEU 233 HB2 -0.23 0.02 0.10 -0.04 1.64 1.50 3mi9B1 LEU 233 HB3 -0.35 0.02 0.15 -0.04 1.64 1.42 3mi9B1 LEU 233 HG -0.40 -0.01 -0.18 -0.04 1.64 1.02 3mi9B1 LEU 233 HD13 -0.26 0.01 0.02 -0.04 0.93 0.66 3mi9B1 LEU 233 HD23 -0.27 0.00 -0.04 -0.04 0.89 0.55 3mi9B1 LEU 234 H -0.51 0.40 -0.12 -0.55 8.37 7.59 3mi9B1 LEU 234 HA -0.33 0.00 0.37 -0.75 4.35 3.64 3mi9B1 LEU 234 HB2 -0.90 0.06 0.14 -0.04 1.64 0.89 3mi9B1 LEU 234 HB3 -0.97 0.01 -0.02 -0.04 1.64 0.63 3mi9B1 LEU 234 HG -0.87 0.13 -0.04 -0.04 1.64 0.82 3mi9B1 LEU 234 HD13 -0.79 -0.00 -0.09 -0.04 0.93 0.01 3mi9B1 LEU 234 HD23 -0.33 -0.02 -0.17 -0.04 0.89 0.33 3mi9B1 ASP 235 H -0.26 0.60 -0.13 -0.55 8.40 8.06 3mi9B1 ASP 235 HA 0.09 0.04 0.39 -0.75 4.63 4.40 3mi9B1 ASP 235 HB2 -0.09 0.10 0.15 -0.04 2.71 2.83 3mi9B1 ASP 235 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 3mi9B1 GLU 236 H -0.10 0.47 -0.10 -0.55 8.60 8.32 3mi9B1 GLU 236 HA 0.04 0.04 0.43 -0.75 4.29 4.04 3mi9B1 GLU 236 HB2 -0.05 0.01 0.11 -0.04 2.09 2.13 3mi9B1 GLU 236 HB3 -0.10 0.06 0.21 -0.04 1.99 2.12 3mi9B1 GLU 236 HG2 -0.01 0.00 -0.35 -0.04 2.34 1.94 3mi9B1 GLU 236 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 3mi9B1 LEU 237 H -0.15 0.64 0.03 -0.55 8.37 8.35 3mi9B1 LEU 237 HA -0.03 0.01 0.41 -0.75 4.35 3.99 3mi9B1 LEU 237 HB2 -0.28 0.07 0.09 -0.04 1.64 1.48 3mi9B1 LEU 237 HB3 -0.51 -0.04 0.00 -0.04 1.64 1.05 3mi9B1 LEU 237 HG -0.43 0.14 0.07 -0.04 1.64 1.38 3mi9B1 LEU 237 HD13 -1.22 -0.02 -0.07 -0.04 0.93 -0.42 3mi9B1 LEU 237 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 3mi9B1 THR 238 H 0.02 0.55 -0.28 -0.55 8.28 8.02 3mi9B1 THR 238 HA 0.16 -0.01 0.45 -0.75 4.39 4.23 3mi9B1 THR 238 HB 0.11 0.15 0.19 -0.04 4.32 4.72 3mi9B1 THR 238 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 3mi9B1 HIS 239 H 0.16 0.57 -0.14 -0.55 8.41 8.46 3mi9B1 HIS 239 HA 0.04 0.01 0.43 -0.75 4.63 4.36 3mi9B1 HIS 239 HB2 0.02 0.03 0.15 -0.04 3.26 3.42 3mi9B1 HIS 239 HB3 0.03 0.15 0.24 -0.04 3.20 3.58 3mi9B1 HIS 239 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 3mi9B1 HIS 239 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 3mi9B1 GLU 240 H 0.16 0.58 -0.11 -0.55 8.60 8.69 3mi9B1 GLU 240 HA -0.01 0.00 0.40 -0.75 4.29 3.93 3mi9B1 GLU 240 HB2 0.15 0.06 0.11 -0.04 2.09 2.37 3mi9B1 GLU 240 HB3 0.36 0.11 0.13 -0.04 1.99 2.55 3mi9B1 GLU 240 HG2 0.15 -0.01 -0.07 -0.04 2.34 2.37 3mi9B1 GLU 240 HG3 0.11 -0.01 0.03 -0.04 2.34 2.42 3mi9B1 PHE 241 H 0.36 0.62 -0.08 -0.55 8.34 8.69 3mi9B1 PHE 241 HA -0.03 -0.01 0.38 -0.75 4.62 4.20 3mi9B1 PHE 241 HB2 0.29 0.06 0.11 -0.04 3.15 3.57 3mi9B1 PHE 241 HB3 0.06 0.09 0.07 -0.04 3.06 3.24 3mi9B1 PHE 241 HD2 0.07 -0.03 -0.01 -0.04 7.28 7.27 3mi9B1 PHE 241 HE2 0.01 0.02 -0.10 -0.04 7.38 7.27 3mi9B1 PHE 241 HZ -0.03 -0.02 -0.21 -0.04 7.32 7.02 3mi9B1 LEU 242 H 0.14 0.51 -0.28 -0.55 8.37 8.19 3mi9B1 LEU 242 HA 0.09 0.01 0.44 -0.75 4.35 4.13 3mi9B1 LEU 242 HB2 0.05 0.16 0.18 -0.04 1.64 1.99 3mi9B1 LEU 242 HB3 0.08 -0.05 0.03 -0.04 1.64 1.66 3mi9B1 LEU 242 HG -0.02 0.12 0.07 -0.04 1.64 1.77 3mi9B1 LEU 242 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 3mi9B1 LEU 242 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 3mi9B1 GLN 243 H -0.04 0.45 -0.11 -0.55 8.47 8.23 3mi9B1 GLN 243 HA -0.03 0.03 0.41 -0.75 4.36 4.02 3mi9B1 GLN 243 HB2 -0.06 0.09 0.19 -0.04 2.15 2.32 3mi9B1 GLN 243 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.88 3mi9B1 GLN 243 HG2 -0.14 -0.03 0.02 -0.04 2.40 2.21 3mi9B1 GLN 243 HG3 -0.42 0.14 0.04 -0.04 2.39 2.12 3mi9B1 GLN 243 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 3mi9B1 GLN 243 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 3mi9B1 ILE 244 H 0.04 0.56 -0.10 -0.55 8.25 8.20 3mi9B1 ILE 244 HA 0.01 0.01 0.35 -0.75 4.18 3.79 3mi9B1 ILE 244 HB 0.06 0.10 0.11 -0.04 1.89 2.12 3mi9B1 ILE 244 HG12 -0.05 -0.02 0.03 -0.04 1.49 1.41 3mi9B1 ILE 244 HG13 -0.01 0.06 0.08 -0.04 1.21 1.29 3mi9B1 ILE 244 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 3mi9B1 ILE 244 HD13 -0.23 -0.03 -0.05 -0.04 0.88 0.53 3mi9B1 LEU 245 H 0.12 0.45 -0.26 -0.55 8.37 8.13 3mi9B1 LEU 245 HA 0.07 -0.00 0.40 -0.75 4.35 4.06 3mi9B1 LEU 245 HB2 0.09 0.12 0.18 -0.04 1.64 1.98 3mi9B1 LEU 245 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.59 3mi9B1 LEU 245 HG 0.15 0.02 -0.00 -0.04 1.64 1.77 3mi9B1 LEU 245 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 3mi9B1 LEU 245 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 3mi9B1 GLU 246 H 0.04 0.45 -0.25 -0.55 8.60 8.30 3mi9B1 GLU 246 HA 0.02 0.01 0.51 -0.75 4.29 4.08 3mi9B1 GLU 246 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 3mi9B1 GLU 246 HB3 0.01 0.04 0.10 -0.04 1.99 2.11 3mi9B1 GLU 246 HG2 0.02 -0.10 0.06 -0.04 2.34 2.28 3mi9B1 GLU 246 HG3 0.01 0.07 0.18 -0.04 2.34 2.56 3mi9B1 LYS 247 H 0.02 0.35 -0.66 -0.55 8.42 7.57 3mi9B1 LYS 247 HA -0.00 0.21 0.93 -0.75 4.32 4.71 3mi9B1 LYS 247 HB2 -0.00 0.08 0.09 -0.04 1.87 2.00 3mi9B1 LYS 247 HB3 -0.01 -0.12 0.14 -0.04 1.79 1.76 3mi9B1 LYS 247 HG2 -0.00 0.04 -0.12 -0.04 1.46 1.34 3mi9B1 LYS 247 HG3 -0.00 0.17 -0.14 -0.04 1.46 1.44 3mi9B1 LYS 247 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 3mi9B1 LYS 247 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.52 3mi9B1 LYS 247 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 3mi9B1 LYS 247 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 3mi9B1 THR 248 H 0.01 0.32 -0.21 -0.55 8.28 7.85 3mi9B1 THR 248 HA -0.00 0.11 0.59 -0.75 4.39 4.33 3mi9B1 THR 248 HB 0.01 -0.08 0.08 -0.04 4.32 4.28 3mi9B1 THR 248 HG23 0.02 0.03 0.04 -0.04 1.22 1.28 3mi9B1 PRO 249 HA -0.01 0.07 0.35 -0.51 4.44 4.33 3mi9B1 PRO 249 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.29 3mi9B1 PRO 249 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3mi9B1 PRO 249 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3mi9B1 PRO 249 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 3mi9B1 PRO 249 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 3mi9B1 PRO 249 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 3mi9B1 ASN 250 H -0.00 0.10 -0.12 -0.55 8.53 7.97 3mi9B1 ASN 250 HA -0.00 0.11 0.45 -0.75 4.76 4.56 3mi9B1 ASN 250 HB2 -0.00 0.01 0.04 -0.04 2.88 2.88 3mi9B1 ASN 250 HB3 -0.01 0.01 0.18 -0.04 2.79 2.93 3mi9B1 ASN 250 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 3mi9B1 ASN 250 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 3mi9B1 ARG 251 H -0.00 0.55 -0.87 -0.55 8.46 7.58 3mi9B1 ARG 251 HA -0.00 0.08 0.80 -0.75 4.34 4.47 3mi9B1 ARG 251 HB2 0.00 0.09 -0.03 -0.04 1.90 1.92 3mi9B1 ARG 251 HB3 0.01 0.01 0.21 -0.04 1.80 1.98 3mi9B1 ARG 251 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3mi9B1 ARG 251 HG3 -0.00 -0.12 -0.40 -0.04 1.67 1.11 3mi9B1 ARG 251 HD2 0.01 0.16 0.00 -0.04 3.22 3.35 3mi9B1 ARG 251 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 3mi9B1 LEU 252 H -0.00 0.35 -0.18 -0.55 8.37 7.99 3mi9B1 LEU 252 HA -0.00 0.12 0.37 -0.75 4.35 4.08 3mi9B1 LEU 252 HB2 -0.01 0.07 -0.05 -0.04 1.64 1.60 3mi9B1 LEU 252 HB3 -0.01 -0.10 0.05 -0.04 1.64 1.54 3mi9B1 LEU 252 HG -0.00 0.20 -0.61 -0.04 1.64 1.19 3mi9B1 LEU 252 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 3mi9B1 LEU 252 HD23 -0.00 -0.01 0.16 -0.04 0.89 1.00 3mi9B1 CYS 261 HA -0.01 -0.01 0.00 -0.75 4.58 3.81 3mi9B1 CYS 261 HB2 -0.01 -0.01 -0.00 -0.04 2.97 2.91 3mi9B1 CYS 261 HB3 -0.01 0.00 -0.00 -0.04 2.97 2.92