============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 7 1.000 14.643 9.549 7.360 -99.200 -91.000 PHE 27 1.000 4.275 6.810 -3.570 -99.200 -91.000 TYR 70 0.840 1.173 5.268 1.308 -99.200 -91.000 PHE 73 1.000 15.792 3.948 0.610 -99.200 -91.000 TYR 78 0.840 30.546 0.850 11.234 -99.200 -91.000 TRP 79 1.040 31.573 2.910 6.905 -99.200 -91.000 TRP6 79 1.020 33.475 1.698 7.706 -99.200 -91.000 HIS 103 0.900 -0.323 1.775 4.078 -99.200 -91.000 TYR 104 0.840 6.193 -0.811 2.223 -99.200 -91.000 TYR 107 0.840 17.214 -0.175 7.895 -99.200 -91.000 HIS 125 0.900 30.822 -3.505 6.784 -99.200 -91.000 PHE 126 1.000 27.183 -6.814 5.116 -99.200 -91.000 TYR 135 0.840 13.601 -1.180 18.060 -99.200 -91.000 PHE 136 1.000 12.629 0.150 10.833 -99.200 -91.000 TYR 151 0.840 26.237 1.361 -3.293 -99.200 -91.000 PHE 152 1.000 27.021 -3.656 -11.233 -99.200 -91.000 HIS 158 0.900 34.667 2.827 -0.973 -99.200 -91.000 PHE 159 1.000 35.943 -3.004 -3.363 -99.200 -91.000 TYR 170 0.840 44.915 0.999 -15.534 -99.200 -91.000 TYR 203 0.840 7.009 -6.784 -3.930 -99.200 -91.000 HIS 215 0.900 29.416 -11.197 -13.594 -99.200 -91.000 TYR 220 0.840 32.424 -7.276 -10.206 -99.200 -91.000 HIS 227 0.900 31.564 -3.751 -21.466 -99.200 -91.000 HIS 233 0.900 46.761 -8.395 -16.165 -99.200 -91.000 TYR 242 0.840 39.702 -5.525 2.520 -99.200 -91.000 PHE 247 1.000 47.042 0.345 8.322 -99.200 -91.000 PHE 257 1.000 34.892 -8.217 -0.418 -99.200 -91.000 PHE 259 1.000 26.462 -12.781 5.157 -99.200 -91.000 TYR 260 0.840 29.438 -9.288 0.097 -99.200 -91.000 TRP 284 1.040 26.990 0.901 -13.898 -99.200 -91.000 TRP6 284 1.020 29.305 1.119 -13.434 -99.200 -91.000 HIS 288 0.900 26.649 4.594 -16.027 -99.200 -91.000 PHE 292 1.000 35.479 2.152 -14.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxfA1 LYS 4 HA -0.04 0.03 0.24 -0.75 4.32 3.80 3dxfA1 LYS 4 HB2 0.00 -0.06 0.12 -0.04 1.87 1.90 3dxfA1 LYS 4 HB3 0.01 0.01 -0.02 -0.04 1.79 1.74 3dxfA1 LYS 4 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 3dxfA1 LYS 4 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3dxfA1 LYS 4 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 3dxfA1 LYS 4 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 3dxfA1 LYS 4 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 3dxfA1 LYS 4 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3dxfA1 LYS 5 H -0.03 0.18 0.19 -0.55 8.42 8.21 3dxfA1 LYS 5 HA 0.05 0.10 0.56 -0.75 4.32 4.27 3dxfA1 LYS 5 HB2 0.17 0.01 0.14 -0.04 1.87 2.14 3dxfA1 LYS 5 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.80 3dxfA1 LYS 5 HG2 -0.26 0.01 0.07 -0.04 1.46 1.24 3dxfA1 LYS 5 HG3 -0.16 0.03 0.07 -0.04 1.46 1.36 3dxfA1 LYS 5 HD2 -0.35 0.02 0.06 -0.04 1.69 1.38 3dxfA1 LYS 5 HD3 -1.27 -0.00 0.03 -0.04 1.68 0.40 3dxfA1 LYS 5 HE2 -0.41 0.00 0.03 -0.04 2.99 2.58 3dxfA1 LYS 5 HE3 -0.34 -0.01 0.04 -0.04 2.99 2.64 3dxfA1 LEU 6 H 0.15 0.15 0.33 -0.55 8.37 8.45 3dxfA1 LEU 6 HA 0.11 0.21 0.82 -0.75 4.35 4.75 3dxfA1 LEU 6 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 3dxfA1 LEU 6 HB3 0.09 0.04 0.20 -0.04 1.64 1.93 3dxfA1 LEU 6 HG 0.05 -0.01 -0.32 -0.04 1.64 1.31 3dxfA1 LEU 6 HD13 0.04 -0.02 -0.25 -0.04 0.93 0.66 3dxfA1 LEU 6 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 3dxfA1 VAL 7 H 0.06 0.92 0.38 -0.55 8.24 9.05 3dxfA1 VAL 7 HA 0.00 0.28 1.02 -0.75 4.13 4.68 3dxfA1 VAL 7 HB -0.07 0.04 0.05 -0.04 2.12 2.10 3dxfA1 VAL 7 HG13 -0.06 -0.04 -0.38 -0.04 0.97 0.45 3dxfA1 VAL 7 HG23 -0.61 -0.01 -0.19 -0.04 0.95 0.10 3dxfA1 VAL 8 H 0.03 0.64 0.37 -0.55 8.24 8.73 3dxfA1 VAL 8 HA -0.05 0.29 1.00 -0.75 4.13 4.60 3dxfA1 VAL 8 HB 0.04 -0.06 0.17 -0.04 2.12 2.22 3dxfA1 VAL 8 HG13 -0.38 -0.04 -0.28 -0.04 0.97 0.23 3dxfA1 VAL 8 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 3dxfA1 VAL 9 H -0.07 0.87 0.44 -0.55 8.24 8.93 3dxfA1 VAL 9 HA 0.20 0.11 0.99 -0.75 4.13 4.68 3dxfA1 VAL 9 HB 0.03 -0.07 0.14 -0.04 2.12 2.17 3dxfA1 VAL 9 HG13 0.17 0.01 -0.02 -0.04 0.97 1.09 3dxfA1 VAL 9 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 3dxfA1 PHE 10 H 0.38 0.71 0.40 -0.55 8.34 9.28 3dxfA1 PHE 10 HA 0.06 0.15 0.91 -0.75 4.62 4.99 3dxfA1 PHE 10 HB2 -0.01 -0.09 0.36 -0.04 3.15 3.37 3dxfA1 PHE 10 HB3 0.02 -0.09 0.21 -0.04 3.06 3.17 3dxfA1 PHE 10 HD2 0.02 0.06 -0.05 -0.04 7.28 7.26 3dxfA1 PHE 10 HE2 0.02 0.03 -0.11 -0.04 7.38 7.27 3dxfA1 PHE 10 HZ 0.02 0.10 -0.10 -0.04 7.32 7.30 3dxfA1 GLY 11 H 0.22 0.23 0.25 -0.55 8.43 8.58 3dxfA1 GLY 11 HA2 0.12 -0.04 0.40 -0.51 4.01 3.99 3dxfA1 GLY 11 HA3 0.15 -0.01 0.42 -0.51 4.01 4.07 3dxfA1 GLY 12 H 0.07 0.61 -0.05 -0.55 8.43 8.50 3dxfA1 GLY 12 HA2 0.05 0.12 -0.11 -0.51 4.01 3.56 3dxfA1 GLY 12 HA3 0.03 0.11 0.05 -0.51 4.01 3.69 3dxfA1 THR 13 H 0.06 -0.09 -0.60 -0.55 8.28 7.09 3dxfA1 THR 13 HA 0.03 0.20 0.66 -0.75 4.39 4.52 3dxfA1 THR 13 HB 0.04 -0.13 0.01 -0.04 4.32 4.19 3dxfA1 THR 13 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 3dxfA1 GLY 14 H 0.07 0.54 -0.08 -0.55 8.43 8.41 3dxfA1 GLY 14 HA2 0.07 0.15 0.64 -0.51 4.01 4.36 3dxfA1 GLY 14 HA3 0.09 -0.07 0.38 -0.51 4.01 3.90 3dxfA1 ALA 15 H 0.06 0.13 0.16 -0.55 8.40 8.20 3dxfA1 ALA 15 HA -0.02 0.21 0.48 -0.75 4.34 4.25 3dxfA1 ALA 15 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 3dxfA1 GLN 16 H 0.05 0.00 -0.07 -0.55 8.47 7.91 3dxfA1 GLN 16 HA -0.07 0.17 0.49 -0.75 4.36 4.20 3dxfA1 GLN 16 HB2 0.19 -0.08 0.10 -0.04 2.15 2.32 3dxfA1 GLN 16 HB3 0.30 0.12 -0.04 -0.04 2.02 2.36 3dxfA1 GLN 16 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 3dxfA1 GLN 16 HG3 0.09 -0.13 0.03 -0.04 2.39 2.33 3dxfA1 GLN 16 HE21 0.13 0.08 0.03 -0.04 6.97 7.17 3dxfA1 GLN 16 HE22 0.46 -0.07 0.01 -0.04 7.69 8.06 3dxfA1 GLY 17 H 0.16 -0.01 -0.08 -0.55 8.43 7.94 3dxfA1 GLY 17 HA2 0.20 0.10 0.34 -0.51 4.01 4.14 3dxfA1 GLY 17 HA3 0.17 0.20 0.01 -0.51 4.01 3.88 3dxfA1 GLY 18 H 0.03 0.30 -0.40 -0.55 8.43 7.82 3dxfA1 GLY 18 HA2 0.01 0.11 0.32 -0.51 4.01 3.94 3dxfA1 GLY 18 HA3 0.00 0.12 0.17 -0.51 4.01 3.80 3dxfA1 SER 19 H -0.05 0.33 -0.38 -0.55 8.46 7.80 3dxfA1 SER 19 HA -0.05 0.05 0.43 -0.75 4.49 4.18 3dxfA1 SER 19 HB2 -0.08 -0.05 0.11 -0.04 3.95 3.88 3dxfA1 SER 19 HB3 -0.12 0.10 0.16 -0.04 3.93 4.02 3dxfA1 VAL 20 H -0.17 0.46 -0.20 -0.55 8.24 7.78 3dxfA1 VAL 20 HA -0.19 -0.02 0.46 -0.75 4.13 3.63 3dxfA1 VAL 20 HB -0.33 0.05 0.10 -0.04 2.12 1.90 3dxfA1 VAL 20 HG13 -0.25 0.01 -0.17 -0.04 0.97 0.51 3dxfA1 VAL 20 HG23 -1.05 0.04 -0.07 -0.04 0.95 -0.16 3dxfA1 ALA 21 H -0.05 0.64 -0.10 -0.55 8.40 8.35 3dxfA1 ALA 21 HA -0.01 0.02 0.30 -0.75 4.34 3.90 3dxfA1 ALA 21 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 3dxfA1 ARG 22 H -0.02 0.48 -0.18 -0.55 8.46 8.19 3dxfA1 ARG 22 HA 0.00 0.06 0.34 -0.75 4.34 3.98 3dxfA1 ARG 22 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3dxfA1 ARG 22 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.73 3dxfA1 ARG 22 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 3dxfA1 ARG 22 HG3 -0.00 0.13 0.06 -0.04 1.67 1.82 3dxfA1 ARG 22 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 3dxfA1 ARG 22 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 3dxfA1 THR 23 H -0.03 0.48 -0.14 -0.55 8.28 8.05 3dxfA1 THR 23 HA 0.00 0.02 0.43 -0.75 4.39 4.08 3dxfA1 THR 23 HB -0.03 0.12 0.07 -0.04 4.32 4.43 3dxfA1 THR 23 HG23 0.00 -0.02 -0.31 -0.04 1.22 0.85 3dxfA1 LEU 24 H 0.00 0.60 -0.08 -0.55 8.37 8.34 3dxfA1 LEU 24 HA 0.10 -0.07 0.36 -0.75 4.35 3.99 3dxfA1 LEU 24 HB2 0.03 0.14 0.07 -0.04 1.64 1.84 3dxfA1 LEU 24 HB3 0.10 0.05 -0.15 -0.04 1.64 1.59 3dxfA1 LEU 24 HG 0.16 -0.02 -0.07 -0.04 1.64 1.67 3dxfA1 LEU 24 HD13 0.04 0.01 -0.08 -0.04 0.93 0.87 3dxfA1 LEU 24 HD23 -0.02 -0.01 -0.22 -0.04 0.89 0.60 3dxfA1 LEU 25 H 0.02 0.42 -0.33 -0.55 8.37 7.94 3dxfA1 LEU 25 HA 0.03 0.09 0.51 -0.75 4.35 4.24 3dxfA1 LEU 25 HB2 0.01 0.02 0.12 -0.04 1.64 1.76 3dxfA1 LEU 25 HB3 0.01 0.09 -0.03 -0.04 1.64 1.68 3dxfA1 LEU 25 HG 0.02 -0.00 -0.08 -0.04 1.64 1.54 3dxfA1 LEU 25 HD13 0.01 -0.06 -0.22 -0.04 0.93 0.62 3dxfA1 LEU 25 HD23 0.02 0.05 -0.22 -0.04 0.89 0.70 3dxfA1 GLU 26 H 0.01 0.51 -0.00 -0.55 8.60 8.57 3dxfA1 GLU 26 HA 0.01 0.04 0.42 -0.75 4.29 4.00 3dxfA1 GLU 26 HB2 0.01 -0.07 0.10 -0.04 2.09 2.08 3dxfA1 GLU 26 HB3 0.01 0.07 0.19 -0.04 1.99 2.22 3dxfA1 GLU 26 HG2 0.01 0.05 -0.36 -0.04 2.34 1.99 3dxfA1 GLU 26 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 3dxfA1 ASP 27 H 0.02 0.43 -0.25 -0.55 8.40 8.05 3dxfA1 ASP 27 HA 0.00 0.03 0.55 -0.75 4.63 4.46 3dxfA1 ASP 27 HB2 0.02 -0.05 0.03 -0.04 2.71 2.68 3dxfA1 ASP 27 HB3 0.05 0.02 0.14 -0.04 2.70 2.86 3dxfA1 GLY 28 H 0.03 0.39 0.12 -0.55 8.43 8.42 3dxfA1 GLY 28 HA2 0.01 0.17 0.28 -0.51 4.01 3.96 3dxfA1 GLY 28 HA3 -0.01 0.11 0.03 -0.51 4.01 3.63 3dxfA1 THR 29 H -0.07 -0.00 -0.15 -0.55 8.28 7.51 3dxfA1 THR 29 HA -0.16 0.12 0.52 -0.75 4.39 4.12 3dxfA1 THR 29 HB -0.40 -0.01 0.07 -0.04 4.32 3.94 3dxfA1 THR 29 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.01 3dxfA1 PHE 30 H 0.03 0.02 -0.09 -0.55 8.34 7.75 3dxfA1 PHE 30 HA -0.01 0.24 0.99 -0.75 4.62 5.08 3dxfA1 PHE 30 HB2 0.03 -0.10 -0.03 -0.04 3.15 3.01 3dxfA1 PHE 30 HB3 0.04 0.11 -0.04 -0.04 3.06 3.14 3dxfA1 PHE 30 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 3dxfA1 PHE 30 HE2 -0.07 -0.00 -0.12 -0.04 7.38 7.14 3dxfA1 PHE 30 HZ 0.13 0.17 -0.26 -0.04 7.32 7.33 3dxfA1 LYS 31 H 0.17 0.72 0.17 -0.55 8.42 8.92 3dxfA1 LYS 31 HA 0.07 0.14 0.72 -0.75 4.32 4.49 3dxfA1 LYS 31 HB2 0.08 -0.03 -0.12 -0.04 1.87 1.76 3dxfA1 LYS 31 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 3dxfA1 LYS 31 HG2 0.04 0.03 -0.06 -0.04 1.46 1.43 3dxfA1 LYS 31 HG3 0.04 0.08 -0.22 -0.04 1.46 1.32 3dxfA1 LYS 31 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 3dxfA1 LYS 31 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 3dxfA1 LYS 31 HE2 0.01 0.06 -0.01 -0.04 2.99 3.02 3dxfA1 LYS 31 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 3dxfA1 VAL 32 H 0.04 0.25 0.13 -0.55 8.24 8.11 3dxfA1 VAL 32 HA 0.04 0.28 0.97 -0.75 4.13 4.66 3dxfA1 VAL 32 HB 0.03 -0.01 0.04 -0.04 2.12 2.13 3dxfA1 VAL 32 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3dxfA1 VAL 32 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 3dxfA1 ARG 33 H 0.00 0.63 0.30 -0.55 8.46 8.84 3dxfA1 ARG 33 HA -0.02 0.22 0.97 -0.75 4.34 4.76 3dxfA1 ARG 33 HB2 -0.01 0.01 0.03 -0.04 1.90 1.90 3dxfA1 ARG 33 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 3dxfA1 ARG 33 HG2 -0.09 -0.12 -0.31 -0.04 1.67 1.11 3dxfA1 ARG 33 HG3 -0.03 0.06 0.02 -0.04 1.67 1.67 3dxfA1 ARG 33 HD2 -0.05 0.27 0.02 -0.04 3.22 3.42 3dxfA1 ARG 33 HD3 -0.05 -0.13 -0.03 -0.04 3.22 2.96 3dxfA1 VAL 34 H -0.03 0.79 0.17 -0.55 8.24 8.62 3dxfA1 VAL 34 HA -0.06 0.20 1.04 -0.75 4.13 4.56 3dxfA1 VAL 34 HB -0.01 0.01 -0.04 -0.04 2.12 2.03 3dxfA1 VAL 34 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.66 3dxfA1 VAL 34 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 3dxfA1 VAL 35 H -0.17 0.89 0.36 -0.55 8.24 8.77 3dxfA1 VAL 35 HA -0.10 0.30 0.89 -0.75 4.13 4.47 3dxfA1 VAL 35 HB -0.62 -0.11 0.11 -0.04 2.12 1.46 3dxfA1 VAL 35 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 3dxfA1 VAL 35 HG23 -0.46 0.05 -0.20 -0.04 0.95 0.29 3dxfA1 THR 36 H -0.01 0.81 0.25 -0.55 8.28 8.78 3dxfA1 THR 36 HA 0.05 -0.01 0.82 -0.75 4.39 4.50 3dxfA1 THR 36 HB 0.02 0.04 -0.34 -0.04 4.32 4.00 3dxfA1 THR 36 HG23 0.04 -0.13 -0.01 -0.04 1.22 1.07 3dxfA1 ALA 37 H 0.06 0.08 0.16 -0.55 8.40 8.15 3dxfA1 ALA 37 HA 0.04 0.07 0.56 -0.75 4.34 4.26 3dxfA1 ALA 37 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 3dxfA1 ASN 38 H 0.03 -0.03 -0.24 -0.55 8.53 7.75 3dxfA1 ASN 38 HA 0.02 0.30 0.85 -0.75 4.76 5.17 3dxfA1 ASN 38 HB2 0.03 -0.06 0.13 -0.04 2.88 2.94 3dxfA1 ASN 38 HB3 0.02 0.00 0.06 -0.04 2.79 2.84 3dxfA1 ASN 38 HD21 0.03 0.07 -0.09 -0.04 7.03 7.00 3dxfA1 ASN 38 HD22 0.03 -0.07 -0.05 -0.04 7.74 7.61 3dxfA1 PRO 39 HA 0.01 0.06 0.23 -0.51 4.44 4.22 3dxfA1 PRO 39 HB2 0.01 0.12 -0.11 -0.04 2.28 2.26 3dxfA1 PRO 39 HB3 0.01 0.09 -0.24 -0.04 2.02 1.83 3dxfA1 PRO 39 HG2 0.01 0.07 -0.08 -0.04 2.03 1.99 3dxfA1 PRO 39 HG3 0.01 0.03 -0.12 -0.04 2.03 1.91 3dxfA1 PRO 39 HD2 0.01 0.11 0.04 -0.04 3.68 3.81 3dxfA1 PRO 39 HD3 0.02 0.20 -0.40 -0.04 3.65 3.43 3dxfA1 ARG 40 H 0.01 0.03 -0.54 -0.55 8.46 7.41 3dxfA1 ARG 40 HA 0.01 0.27 0.75 -0.75 4.34 4.62 3dxfA1 ARG 40 HB2 0.01 -0.03 -0.04 -0.04 1.90 1.80 3dxfA1 ARG 40 HB3 0.01 0.04 0.10 -0.04 1.80 1.90 3dxfA1 ARG 40 HG2 0.01 0.07 -0.23 -0.04 1.67 1.48 3dxfA1 ARG 40 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.51 3dxfA1 ARG 40 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 3dxfA1 ARG 40 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 3dxfA1 LYS 41 H 0.01 0.27 -0.21 -0.55 8.42 7.94 3dxfA1 LYS 41 HA 0.01 0.13 0.65 -0.75 4.32 4.36 3dxfA1 LYS 41 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 3dxfA1 LYS 41 HB3 0.02 -0.13 0.05 -0.04 1.79 1.68 3dxfA1 LYS 41 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 3dxfA1 LYS 41 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 3dxfA1 LYS 41 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 3dxfA1 LYS 41 HD3 0.02 0.01 0.05 -0.04 1.68 1.73 3dxfA1 LYS 41 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 3dxfA1 LYS 41 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 3dxfA1 LYS 42 H 0.01 0.19 0.16 -0.55 8.42 8.22 3dxfA1 LYS 42 HA 0.01 0.14 0.36 -0.75 4.32 4.07 3dxfA1 LYS 42 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 3dxfA1 LYS 42 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 3dxfA1 LYS 42 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 3dxfA1 LYS 42 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 3dxfA1 LYS 42 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3dxfA1 LYS 42 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3dxfA1 LYS 42 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 3dxfA1 LYS 42 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3dxfA1 ALA 43 H 0.01 0.04 -0.20 -0.55 8.40 7.71 3dxfA1 ALA 43 HA 0.01 0.11 0.40 -0.75 4.34 4.11 3dxfA1 ALA 43 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 3dxfA1 ALA 44 H 0.01 0.06 -0.29 -0.55 8.40 7.64 3dxfA1 ALA 44 HA 0.01 0.07 0.38 -0.75 4.34 4.04 3dxfA1 ALA 44 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 3dxfA1 LYS 45 H 0.01 0.42 -0.22 -0.55 8.42 8.07 3dxfA1 LYS 45 HA 0.01 0.08 0.48 -0.75 4.32 4.12 3dxfA1 LYS 45 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 3dxfA1 LYS 45 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 3dxfA1 LYS 45 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 3dxfA1 LYS 45 HG3 0.01 0.19 -0.22 -0.04 1.46 1.40 3dxfA1 LYS 45 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.52 3dxfA1 LYS 45 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 3dxfA1 LYS 45 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3dxfA1 LYS 45 HE3 0.01 0.14 -0.23 -0.04 2.99 2.87 3dxfA1 GLU 46 H 0.01 0.54 -0.11 -0.55 8.60 8.49 3dxfA1 GLU 46 HA 0.01 0.03 0.50 -0.75 4.29 4.07 3dxfA1 GLU 46 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 3dxfA1 GLU 46 HB3 0.01 0.11 0.15 -0.04 1.99 2.22 3dxfA1 GLU 46 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 3dxfA1 GLU 46 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 3dxfA1 LEU 47 H 0.01 0.41 -0.21 -0.55 8.37 8.02 3dxfA1 LEU 47 HA 0.01 0.04 0.39 -0.75 4.35 4.04 3dxfA1 LEU 47 HB2 0.01 0.09 0.09 -0.04 1.64 1.79 3dxfA1 LEU 47 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.50 3dxfA1 LEU 47 HG 0.01 0.21 0.07 -0.04 1.64 1.89 3dxfA1 LEU 47 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 3dxfA1 LEU 47 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3dxfA1 ARG 48 H 0.00 0.45 -0.13 -0.55 8.46 8.23 3dxfA1 ARG 48 HA 0.00 0.36 0.62 -0.75 4.34 4.58 3dxfA1 ARG 48 HB2 0.00 0.08 0.27 -0.04 1.90 2.22 3dxfA1 ARG 48 HB3 0.00 -0.03 0.00 -0.04 1.80 1.74 3dxfA1 ARG 48 HG2 0.00 -0.06 0.13 -0.04 1.67 1.70 3dxfA1 ARG 48 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 3dxfA1 ARG 48 HD2 0.00 -0.03 0.06 -0.04 3.22 3.21 3dxfA1 ARG 48 HD3 0.00 0.22 0.20 -0.04 3.22 3.59 3dxfA1 LEU 49 H 0.01 0.51 -0.12 -0.55 8.37 8.22 3dxfA1 LEU 49 HA 0.00 0.02 0.46 -0.75 4.35 4.08 3dxfA1 LEU 49 HB2 0.00 0.07 0.20 -0.04 1.64 1.88 3dxfA1 LEU 49 HB3 0.00 -0.05 0.03 -0.04 1.64 1.59 3dxfA1 LEU 49 HG 0.00 0.07 0.05 -0.04 1.64 1.73 3dxfA1 LEU 49 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 3dxfA1 LEU 49 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3dxfA1 GLN 50 H 0.01 0.45 -0.18 -0.55 8.47 8.20 3dxfA1 GLN 50 HA 0.01 0.04 0.54 -0.75 4.36 4.20 3dxfA1 GLN 50 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 3dxfA1 GLN 50 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3dxfA1 GLN 50 HG2 0.01 -0.02 0.00 -0.04 2.40 2.34 3dxfA1 GLN 50 HG3 0.01 0.15 0.01 -0.04 2.39 2.51 3dxfA1 GLN 50 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 3dxfA1 GLN 50 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 3dxfA1 GLY 51 H 0.01 0.30 -0.44 -0.55 8.43 7.75 3dxfA1 GLY 51 HA2 0.01 0.00 0.21 -0.51 4.01 3.72 3dxfA1 GLY 51 HA3 0.01 0.15 0.77 -0.51 4.01 4.43 3dxfA1 ALA 52 H 0.01 0.48 0.14 -0.55 8.40 8.47 3dxfA1 ALA 52 HA 0.01 0.24 0.85 -0.75 4.34 4.68 3dxfA1 ALA 52 HB3 0.01 -0.05 -0.21 -0.04 1.41 1.12 3dxfA1 GLU 53 H 0.00 0.62 0.35 -0.55 8.60 9.02 3dxfA1 GLU 53 HA 0.00 0.09 0.80 -0.75 4.29 4.43 3dxfA1 GLU 53 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 3dxfA1 GLU 53 HB3 -0.00 0.00 0.29 -0.04 1.99 2.24 3dxfA1 GLU 53 HG2 -0.01 -0.06 -0.34 -0.04 2.34 1.89 3dxfA1 GLU 53 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 3dxfA1 VAL 54 H -0.00 0.25 0.13 -0.55 8.24 8.06 3dxfA1 VAL 54 HA -0.02 0.20 0.86 -0.75 4.13 4.42 3dxfA1 VAL 54 HB -0.00 0.02 0.13 -0.04 2.12 2.23 3dxfA1 VAL 54 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.70 3dxfA1 VAL 54 HG23 -0.00 0.08 -0.08 -0.04 0.95 0.91 3dxfA1 VAL 55 H -0.03 0.77 0.39 -0.55 8.24 8.82 3dxfA1 VAL 55 HA -0.01 0.16 0.97 -0.75 4.13 4.49 3dxfA1 VAL 55 HB -0.02 0.04 0.03 -0.04 2.12 2.13 3dxfA1 VAL 55 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 3dxfA1 VAL 55 HG23 -0.06 0.02 -0.11 -0.04 0.95 0.76 3dxfA1 GLN 56 H 0.00 0.13 0.15 -0.55 8.47 8.20 3dxfA1 GLN 56 HA 0.01 0.17 0.68 -0.75 4.36 4.47 3dxfA1 GLN 56 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 3dxfA1 GLN 56 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 3dxfA1 GLN 56 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3dxfA1 GLN 56 HG3 0.02 -0.09 -0.15 -0.04 2.39 2.13 3dxfA1 GLN 56 HE21 0.02 0.36 0.13 -0.04 6.97 7.45 3dxfA1 GLN 56 HE22 0.02 -0.20 -0.00 -0.04 7.69 7.47 3dxfA1 GLY 57 H 0.03 0.37 0.07 -0.55 8.43 8.35 3dxfA1 GLY 57 HA2 0.05 0.14 0.46 -0.51 4.01 4.16 3dxfA1 GLY 57 HA3 0.07 0.01 0.15 -0.51 4.01 3.72 3dxfA1 ASP 58 H 0.04 0.18 0.05 -0.55 8.40 8.13 3dxfA1 ASP 58 HA 0.05 0.14 0.96 -0.75 4.63 5.01 3dxfA1 ASP 58 HB2 0.02 -0.10 0.04 -0.04 2.71 2.62 3dxfA1 ASP 58 HB3 0.02 0.10 0.14 -0.04 2.70 2.92 3dxfA1 GLN 59 H 0.03 0.17 0.12 -0.55 8.47 8.25 3dxfA1 GLN 59 HA 0.02 0.22 0.24 -0.75 4.36 4.09 3dxfA1 GLN 59 HB2 0.01 -0.05 0.12 -0.04 2.15 2.18 3dxfA1 GLN 59 HB3 -0.03 0.04 0.17 -0.04 2.02 2.15 3dxfA1 GLN 59 HG2 -0.01 0.10 -0.04 -0.04 2.40 2.41 3dxfA1 GLN 59 HG3 0.07 -0.03 -0.04 -0.04 2.39 2.35 3dxfA1 GLN 59 HE21 -0.06 0.28 0.26 -0.04 6.97 7.41 3dxfA1 GLN 59 HE22 0.00 -0.06 0.06 -0.04 7.69 7.65 3dxfA1 ASP 60 H 0.00 -0.01 -0.45 -0.55 8.40 7.39 3dxfA1 ASP 60 HA -0.03 0.22 0.82 -0.75 4.63 4.89 3dxfA1 ASP 60 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.63 3dxfA1 ASP 60 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 3dxfA1 ASP 61 H 0.01 0.38 -0.12 -0.55 8.40 8.12 3dxfA1 ASP 61 HA -0.00 0.18 0.73 -0.75 4.63 4.78 3dxfA1 ASP 61 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.65 3dxfA1 ASP 61 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 3dxfA1 GLN 62 H -0.00 0.20 0.18 -0.55 8.47 8.31 3dxfA1 GLN 62 HA 0.00 0.17 0.40 -0.75 4.36 4.18 3dxfA1 GLN 62 HB2 -0.01 0.10 0.03 -0.04 2.15 2.23 3dxfA1 GLN 62 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3dxfA1 GLN 62 HG2 -0.01 0.06 0.00 -0.04 2.40 2.42 3dxfA1 GLN 62 HG3 0.00 -0.22 0.03 -0.04 2.39 2.15 3dxfA1 GLN 62 HE21 -0.00 0.07 -0.08 -0.04 6.97 6.92 3dxfA1 GLN 62 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 3dxfA1 VAL 63 H 0.01 0.10 0.07 -0.55 8.24 7.87 3dxfA1 VAL 63 HA 0.01 0.15 0.41 -0.75 4.13 3.94 3dxfA1 VAL 63 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 3dxfA1 VAL 63 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 3dxfA1 VAL 63 HG23 0.00 0.01 0.07 -0.04 0.95 1.00 3dxfA1 ILE 64 H 0.02 0.00 -0.47 -0.55 8.25 7.26 3dxfA1 ILE 64 HA 0.02 0.15 0.36 -0.75 4.18 3.96 3dxfA1 ILE 64 HB 0.03 0.02 0.03 -0.04 1.89 1.93 3dxfA1 ILE 64 HG12 0.02 0.09 -0.04 -0.04 1.49 1.52 3dxfA1 ILE 64 HG13 0.01 -0.11 -0.05 -0.04 1.21 1.03 3dxfA1 ILE 64 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3dxfA1 ILE 64 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 3dxfA1 MET 65 H 0.04 0.26 -0.19 -0.55 8.47 8.04 3dxfA1 MET 65 HA 0.13 0.06 0.55 -0.75 4.52 4.51 3dxfA1 MET 65 HB2 0.05 0.07 0.17 -0.04 2.15 2.39 3dxfA1 MET 65 HB3 0.10 0.00 -0.07 -0.04 2.03 2.02 3dxfA1 MET 65 HG2 0.06 0.21 0.04 -0.04 2.63 2.89 3dxfA1 MET 65 HG3 0.06 -0.05 -0.08 -0.04 2.56 2.45 3dxfA1 MET 65 HE3 0.22 -0.06 -0.44 -0.04 2.10 1.78 3dxfA1 GLU 66 H 0.04 0.73 -0.07 -0.55 8.60 8.75 3dxfA1 GLU 66 HA 0.05 0.08 0.53 -0.75 4.29 4.19 3dxfA1 GLU 66 HB2 0.02 -0.02 0.05 -0.04 2.09 2.11 3dxfA1 GLU 66 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 3dxfA1 GLU 66 HG2 0.02 0.02 -0.19 -0.04 2.34 2.15 3dxfA1 GLU 66 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 3dxfA1 LEU 67 H 0.03 0.37 -0.23 -0.55 8.37 8.00 3dxfA1 LEU 67 HA 0.02 0.04 0.42 -0.75 4.35 4.08 3dxfA1 LEU 67 HB2 0.02 0.02 0.22 -0.04 1.64 1.86 3dxfA1 LEU 67 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 3dxfA1 LEU 67 HG 0.01 0.00 0.03 -0.04 1.64 1.64 3dxfA1 LEU 67 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 3dxfA1 LEU 67 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3dxfA1 ALA 68 H 0.04 0.18 -0.49 -0.55 8.40 7.58 3dxfA1 ALA 68 HA -0.02 0.10 0.47 -0.75 4.34 4.13 3dxfA1 ALA 68 HB3 -0.06 0.00 0.00 -0.04 1.41 1.32 3dxfA1 LEU 69 H 0.06 0.22 -0.29 -0.55 8.37 7.82 3dxfA1 LEU 69 HA 0.07 0.04 0.38 -0.75 4.35 4.08 3dxfA1 LEU 69 HB2 0.11 0.14 0.13 -0.04 1.64 1.99 3dxfA1 LEU 69 HB3 0.08 0.01 -0.10 -0.04 1.64 1.59 3dxfA1 LEU 69 HG 0.12 0.02 -0.09 -0.04 1.64 1.66 3dxfA1 LEU 69 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 3dxfA1 LEU 69 HD23 0.16 -0.03 -0.13 -0.04 0.89 0.85 3dxfA1 ASN 70 H 0.03 0.29 -0.36 -0.55 8.53 7.95 3dxfA1 ASN 70 HA 0.04 -0.05 0.34 -0.75 4.76 4.34 3dxfA1 ASN 70 HB2 0.03 0.13 0.12 -0.04 2.88 3.11 3dxfA1 ASN 70 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 3dxfA1 ASN 70 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.94 3dxfA1 ASN 70 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 3dxfA1 GLY 71 H 0.05 0.17 0.22 -0.55 8.43 8.32 3dxfA1 GLY 71 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 3dxfA1 GLY 71 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 3dxfA1 ALA 72 H 0.06 0.33 -0.11 -0.55 8.40 8.14 3dxfA1 ALA 72 HA 0.09 0.00 0.46 -0.75 4.34 4.13 3dxfA1 ALA 72 HB3 0.06 0.04 -0.02 -0.04 1.41 1.45 3dxfA1 TYR 73 H 0.22 0.27 0.43 -0.55 8.29 8.66 3dxfA1 TYR 73 HA 0.08 0.07 0.79 -0.75 4.56 4.75 3dxfA1 TYR 73 HB2 0.08 -0.05 0.25 -0.04 3.06 3.29 3dxfA1 TYR 73 HB3 0.07 0.12 0.23 -0.04 2.98 3.36 3dxfA1 TYR 73 HD2 -0.02 -0.01 -0.00 -0.04 7.15 7.08 3dxfA1 TYR 73 HE2 -0.16 0.06 -0.00 -0.04 6.85 6.71 3dxfA1 ALA 74 H 0.12 0.44 0.32 -0.55 8.40 8.73 3dxfA1 ALA 74 HA -0.05 0.28 0.93 -0.75 4.34 4.75 3dxfA1 ALA 74 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.26 3dxfA1 THR 75 H -0.02 0.47 0.36 -0.55 8.28 8.54 3dxfA1 THR 75 HA 0.08 0.13 0.84 -0.75 4.39 4.68 3dxfA1 THR 75 HB 0.13 0.07 -0.09 -0.04 4.32 4.39 3dxfA1 THR 75 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 3dxfA1 PHE 76 H 0.23 0.58 0.28 -0.55 8.34 8.87 3dxfA1 PHE 76 HA -0.01 0.39 1.04 -0.75 4.62 5.28 3dxfA1 PHE 76 HB2 -0.01 0.04 0.03 -0.04 3.15 3.17 3dxfA1 PHE 76 HB3 0.03 -0.05 0.17 -0.04 3.06 3.17 3dxfA1 PHE 76 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 3dxfA1 PHE 76 HE2 -0.03 -0.09 -0.28 -0.04 7.38 6.94 3dxfA1 PHE 76 HZ -0.04 -0.10 -0.15 -0.04 7.32 6.99 3dxfA1 ILE 77 H -0.35 0.70 0.31 -0.55 8.25 8.36 3dxfA1 ILE 77 HA -0.06 0.01 0.82 -0.75 4.18 4.19 3dxfA1 ILE 77 HB -0.04 -0.00 0.08 -0.04 1.89 1.89 3dxfA1 ILE 77 HG12 -0.43 0.01 -0.12 -0.04 1.49 0.90 3dxfA1 ILE 77 HG13 0.02 -0.01 -0.31 -0.04 1.21 0.86 3dxfA1 ILE 77 HG23 -0.16 -0.03 -0.20 -0.04 0.93 0.50 3dxfA1 ILE 77 HD13 0.02 0.01 -0.16 -0.04 0.88 0.72 3dxfA1 VAL 78 H -0.06 0.16 0.21 -0.55 8.24 7.99 3dxfA1 VAL 78 HA -0.19 0.24 0.78 -0.75 4.13 4.20 3dxfA1 VAL 78 HB -0.01 0.03 0.11 -0.04 2.12 2.22 3dxfA1 VAL 78 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.72 3dxfA1 VAL 78 HG23 0.10 -0.04 -0.21 -0.04 0.95 0.76 3dxfA1 THR 79 H 0.01 0.34 0.20 -0.55 8.28 8.28 3dxfA1 THR 79 HA 0.02 0.14 0.66 -0.75 4.39 4.46 3dxfA1 THR 79 HB 0.03 -0.01 -0.02 -0.04 4.32 4.29 3dxfA1 THR 79 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 3dxfA1 ASN 80 H 0.04 0.23 0.12 -0.55 8.53 8.37 3dxfA1 ASN 80 HA 0.11 0.20 1.07 -0.75 4.76 5.39 3dxfA1 ASN 80 HB2 0.09 0.03 -0.05 -0.04 2.88 2.90 3dxfA1 ASN 80 HB3 0.07 -0.07 0.08 -0.04 2.79 2.83 3dxfA1 ASN 80 HD21 0.17 0.07 -0.07 -0.04 7.03 7.16 3dxfA1 ASN 80 HD22 0.12 0.01 -0.07 -0.04 7.74 7.76 3dxfA1 TYR 81 H 0.13 0.22 0.17 -0.55 8.29 8.25 3dxfA1 TYR 81 HA -0.19 0.15 0.64 -0.75 4.56 4.40 3dxfA1 TYR 81 HB2 -0.24 0.06 0.07 -0.04 3.06 2.91 3dxfA1 TYR 81 HB3 -0.51 -0.01 0.14 -0.04 2.98 2.56 3dxfA1 TYR 81 HD2 -1.64 0.05 -0.21 -0.04 7.15 5.31 3dxfA1 TYR 81 HE2 -1.09 -0.05 -0.22 -0.04 6.85 5.44 3dxfA1 TRP 82 H 0.08 0.05 0.05 -0.55 7.97 7.60 3dxfA1 TRP 82 HA -0.22 0.35 0.89 -0.75 4.62 4.88 3dxfA1 TRP 82 HB2 0.01 -0.01 0.08 -0.04 3.23 3.27 3dxfA1 TRP 82 HB3 -0.04 0.10 0.16 -0.04 3.23 3.41 3dxfA1 TRP 82 HD1 0.10 -0.04 0.10 -0.04 7.22 7.34 3dxfA1 TRP 82 HE1 0.07 0.01 0.03 -0.04 10.20 10.27 3dxfA1 TRP 82 HE3 -0.05 0.09 0.01 -0.04 7.59 7.61 3dxfA1 TRP 82 HZ2 -0.43 -0.04 -0.01 -0.04 7.44 6.91 3dxfA1 TRP 82 HZ3 0.04 0.04 -0.09 -0.04 7.13 7.08 3dxfA1 TRP 82 HH2 -0.09 -0.04 0.03 -0.04 7.19 7.04 3dxfA1 GLU 83 H 0.00 0.03 -0.82 -0.55 8.60 7.27 3dxfA1 GLU 83 HA 0.03 0.26 0.54 -0.75 4.29 4.36 3dxfA1 GLU 83 HB2 0.09 0.03 -0.28 -0.04 2.09 1.89 3dxfA1 GLU 83 HB3 0.07 -0.08 -0.03 -0.04 1.99 1.91 3dxfA1 GLU 83 HG2 0.05 -0.06 0.00 -0.04 2.34 2.29 3dxfA1 GLU 83 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 3dxfA1 CYS 85 HA -1.76 -0.09 0.10 -0.75 4.58 2.08 3dxfA1 CYS 85 HB2 -0.18 0.04 0.11 -0.04 2.97 2.91 3dxfA1 CYS 85 HB3 -0.31 -0.11 0.13 -0.04 2.97 2.64 3dxfA1 SER 86 H -0.45 0.37 0.02 -0.55 8.46 7.86 3dxfA1 SER 86 HA -0.07 0.15 0.93 -0.75 4.49 4.74 3dxfA1 SER 86 HB2 -0.10 0.18 -0.03 -0.04 3.95 3.95 3dxfA1 SER 86 HB3 -0.11 0.05 0.10 -0.04 3.93 3.93 3dxfA1 GLN 87 H 0.11 0.24 0.07 -0.55 8.47 8.35 3dxfA1 GLN 87 HA 0.09 0.09 0.53 -0.75 4.36 4.33 3dxfA1 GLN 87 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 3dxfA1 GLN 87 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 3dxfA1 GLN 87 HG2 -0.04 0.05 -0.17 -0.04 2.40 2.20 3dxfA1 GLN 87 HG3 -0.08 -0.00 0.12 -0.04 2.39 2.38 3dxfA1 GLN 87 HE21 -0.06 0.03 -0.11 -0.04 6.97 6.79 3dxfA1 GLN 87 HE22 -0.06 0.08 -0.24 -0.04 7.69 7.43 3dxfA1 GLU 88 H -0.02 0.14 -0.02 -0.55 8.60 8.16 3dxfA1 GLU 88 HA -0.05 0.10 0.38 -0.75 4.29 3.97 3dxfA1 GLU 88 HB2 -0.05 0.09 0.06 -0.04 2.09 2.15 3dxfA1 GLU 88 HB3 -0.04 0.02 0.09 -0.04 1.99 2.03 3dxfA1 GLU 88 HG2 -0.03 -0.14 0.05 -0.04 2.34 2.17 3dxfA1 GLU 88 HG3 -0.04 0.06 -0.14 -0.04 2.34 2.18 3dxfA1 GLN 89 H -0.04 0.05 -0.45 -0.55 8.47 7.48 3dxfA1 GLN 89 HA -0.06 0.14 0.62 -0.75 4.36 4.31 3dxfA1 GLN 89 HB2 -0.06 -0.04 0.04 -0.04 2.15 2.06 3dxfA1 GLN 89 HB3 -0.07 0.10 0.01 -0.04 2.02 2.02 3dxfA1 GLN 89 HG2 -0.05 0.06 -0.02 -0.04 2.40 2.35 3dxfA1 GLN 89 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.28 3dxfA1 GLN 89 HE21 -0.04 0.04 0.00 -0.04 6.97 6.93 3dxfA1 GLN 89 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 3dxfA1 GLU 90 H -0.03 0.51 -0.02 -0.55 8.60 8.51 3dxfA1 GLU 90 HA -0.03 0.04 0.47 -0.75 4.29 4.01 3dxfA1 GLU 90 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 3dxfA1 GLU 90 HB3 0.03 0.05 0.12 -0.04 1.99 2.14 3dxfA1 GLU 90 HG2 0.01 0.04 -0.40 -0.04 2.34 1.95 3dxfA1 GLU 90 HG3 0.02 -0.07 -0.16 -0.04 2.34 2.08 3dxfA1 VAL 91 H -0.05 0.47 -0.25 -0.55 8.24 7.86 3dxfA1 VAL 91 HA -0.10 0.06 0.40 -0.75 4.13 3.74 3dxfA1 VAL 91 HB -0.09 0.07 0.11 -0.04 2.12 2.18 3dxfA1 VAL 91 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.62 3dxfA1 VAL 91 HG23 -0.06 0.06 0.03 -0.04 0.95 0.94 3dxfA1 LYS 92 H -0.10 0.43 -0.12 -0.55 8.42 8.08 3dxfA1 LYS 92 HA -0.18 0.03 0.40 -0.75 4.32 3.81 3dxfA1 LYS 92 HB2 -0.10 0.02 0.15 -0.04 1.87 1.90 3dxfA1 LYS 92 HB3 -0.08 0.05 0.25 -0.04 1.79 1.96 3dxfA1 LYS 92 HG2 -0.07 -0.02 -0.00 -0.04 1.46 1.33 3dxfA1 LYS 92 HG3 -0.09 0.03 -0.31 -0.04 1.46 1.06 3dxfA1 LYS 92 HD2 -0.12 -0.03 0.02 -0.04 1.69 1.52 3dxfA1 LYS 92 HD3 -0.09 0.00 0.01 -0.04 1.68 1.57 3dxfA1 LYS 92 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 3dxfA1 LYS 92 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 3dxfA1 GLN 93 H -0.09 0.66 -0.12 -0.55 8.47 8.37 3dxfA1 GLN 93 HA -0.09 0.14 0.48 -0.75 4.36 4.13 3dxfA1 GLN 93 HB2 -0.06 0.04 0.19 -0.04 2.15 2.28 3dxfA1 GLN 93 HB3 -0.07 -0.09 0.04 -0.04 2.02 1.86 3dxfA1 GLN 93 HG2 -0.04 0.21 -0.03 -0.04 2.40 2.50 3dxfA1 GLN 93 HG3 -0.05 0.03 0.04 -0.04 2.39 2.36 3dxfA1 GLN 93 HE21 -0.01 -0.05 0.05 -0.04 6.97 6.92 3dxfA1 GLN 93 HE22 -0.02 -0.01 0.06 -0.04 7.69 7.68 3dxfA1 GLY 94 H -0.12 0.54 -0.21 -0.55 8.43 8.10 3dxfA1 GLY 94 HA2 -0.18 -0.01 0.44 -0.51 4.01 3.76 3dxfA1 GLY 94 HA3 -0.17 0.03 0.28 -0.51 4.01 3.64 3dxfA1 LYS 95 H -0.28 0.65 -0.08 -0.55 8.42 8.16 3dxfA1 LYS 95 HA -0.47 0.03 0.49 -0.75 4.32 3.62 3dxfA1 LYS 95 HB2 -0.39 0.07 0.13 -0.04 1.87 1.64 3dxfA1 LYS 95 HB3 -0.71 -0.03 0.01 -0.04 1.79 1.02 3dxfA1 LYS 95 HG2 -1.46 -0.02 -0.01 -0.04 1.46 -0.08 3dxfA1 LYS 95 HG3 -0.49 0.15 -0.05 -0.04 1.46 1.03 3dxfA1 LYS 95 HD2 -0.40 -0.05 -0.13 -0.04 1.69 1.07 3dxfA1 LYS 95 HD3 -0.86 0.02 -0.04 -0.04 1.68 0.76 3dxfA1 LYS 95 HE2 -0.53 0.03 -0.04 -0.04 2.99 2.41 3dxfA1 LYS 95 HE3 -0.30 -0.06 -0.11 -0.04 2.99 2.49 3dxfA1 LEU 96 H -0.19 0.54 -0.20 -0.55 8.37 7.97 3dxfA1 LEU 96 HA -0.10 0.02 0.47 -0.75 4.35 3.99 3dxfA1 LEU 96 HB2 -0.09 0.02 0.06 -0.04 1.64 1.58 3dxfA1 LEU 96 HB3 -0.11 0.20 0.14 -0.04 1.64 1.84 3dxfA1 LEU 96 HG -0.05 0.00 -0.29 -0.04 1.64 1.26 3dxfA1 LEU 96 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.78 3dxfA1 LEU 96 HD23 -0.04 0.00 -0.36 -0.04 0.89 0.46 3dxfA1 LEU 97 H -0.18 0.42 -0.13 -0.55 8.37 7.93 3dxfA1 LEU 97 HA -0.10 0.04 0.40 -0.75 4.35 3.94 3dxfA1 LEU 97 HB2 -0.21 0.07 0.10 -0.04 1.64 1.56 3dxfA1 LEU 97 HB3 -0.21 -0.00 -0.04 -0.04 1.64 1.35 3dxfA1 LEU 97 HG -0.21 0.17 0.07 -0.04 1.64 1.64 3dxfA1 LEU 97 HD13 -0.61 -0.04 -0.02 -0.04 0.93 0.21 3dxfA1 LEU 97 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.58 3dxfA1 ALA 98 H -0.38 0.52 -0.20 -0.55 8.40 7.79 3dxfA1 ALA 98 HA -0.54 0.04 0.42 -0.75 4.34 3.51 3dxfA1 ALA 98 HB3 -0.87 0.02 0.03 -0.04 1.41 0.55 3dxfA1 ASP 99 H -0.09 0.61 -0.15 -0.55 8.40 8.22 3dxfA1 ASP 99 HA -0.05 0.05 0.39 -0.75 4.63 4.27 3dxfA1 ASP 99 HB2 -0.04 0.08 0.16 -0.04 2.71 2.87 3dxfA1 ASP 99 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.58 3dxfA1 LEU 100 H -0.05 0.47 -0.28 -0.55 8.37 7.95 3dxfA1 LEU 100 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 3dxfA1 LEU 100 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 3dxfA1 LEU 100 HB3 0.03 -0.00 -0.09 -0.04 1.64 1.54 3dxfA1 LEU 100 HG -0.02 0.03 -0.00 -0.04 1.64 1.61 3dxfA1 LEU 100 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.69 3dxfA1 LEU 100 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3dxfA1 ALA 101 H -0.01 0.56 -0.17 -0.55 8.40 8.23 3dxfA1 ALA 101 HA 0.05 0.01 0.45 -0.75 4.34 4.09 3dxfA1 ALA 101 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 3dxfA1 ARG 102 H -0.03 0.47 -0.18 -0.55 8.46 8.17 3dxfA1 ARG 102 HA -0.01 0.10 0.50 -0.75 4.34 4.18 3dxfA1 ARG 102 HB2 -0.06 0.01 0.03 -0.04 1.90 1.85 3dxfA1 ARG 102 HB3 -0.05 0.04 0.17 -0.04 1.80 1.92 3dxfA1 ARG 102 HG2 -0.03 -0.05 -0.24 -0.04 1.67 1.31 3dxfA1 ARG 102 HG3 -0.03 0.04 -0.01 -0.04 1.67 1.63 3dxfA1 ARG 102 HD2 -0.05 -0.08 -0.00 -0.04 3.22 3.04 3dxfA1 ARG 102 HD3 -0.08 0.39 0.07 -0.04 3.22 3.56 3dxfA1 ARG 103 H -0.01 0.75 0.07 -0.55 8.46 8.72 3dxfA1 ARG 103 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 3dxfA1 ARG 103 HB2 -0.01 0.16 0.15 -0.04 1.90 2.16 3dxfA1 ARG 103 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 3dxfA1 ARG 103 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 3dxfA1 ARG 103 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 3dxfA1 ARG 103 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3dxfA1 ARG 103 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 3dxfA1 LEU 104 H 0.02 0.42 -0.44 -0.55 8.37 7.82 3dxfA1 LEU 104 HA 0.02 0.08 0.65 -0.75 4.35 4.35 3dxfA1 LEU 104 HB2 0.04 0.11 0.03 -0.04 1.64 1.77 3dxfA1 LEU 104 HB3 0.04 -0.06 0.07 -0.04 1.64 1.64 3dxfA1 LEU 104 HG 0.02 -0.09 -0.15 -0.04 1.64 1.38 3dxfA1 LEU 104 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 3dxfA1 LEU 104 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 3dxfA1 GLY 105 H 0.02 0.37 -0.32 -0.55 8.43 7.95 3dxfA1 GLY 105 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 3dxfA1 GLY 105 HA3 0.03 -0.05 0.41 -0.51 4.01 3.89 3dxfA1 LEU 106 H 0.03 0.35 -0.01 -0.55 8.37 8.19 3dxfA1 LEU 106 HA 0.04 0.18 0.44 -0.75 4.35 4.25 3dxfA1 LEU 106 HB2 0.04 -0.00 0.10 -0.04 1.64 1.73 3dxfA1 LEU 106 HB3 0.02 -0.09 -0.11 -0.04 1.64 1.42 3dxfA1 LEU 106 HG 0.05 0.09 -0.16 -0.04 1.64 1.58 3dxfA1 LEU 106 HD13 0.05 0.05 -0.06 -0.04 0.93 0.93 3dxfA1 LEU 106 HD23 0.07 -0.06 -0.08 -0.04 0.89 0.79 3dxfA1 HIS 107 H 0.01 0.50 0.38 -0.55 8.41 8.76 3dxfA1 HIS 107 HA -0.04 0.07 0.45 -0.75 4.63 4.36 3dxfA1 HIS 107 HB2 -0.16 -0.00 0.26 -0.04 3.26 3.32 3dxfA1 HIS 107 HB3 -0.75 0.06 0.15 -0.04 3.20 2.62 3dxfA1 HIS 107 HD2 0.04 0.02 0.08 -0.04 6.97 7.07 3dxfA1 HIS 107 HE1 0.05 -0.08 0.01 -0.04 7.75 7.69 3dxfA1 TYR 108 H -0.02 0.20 -0.10 -0.55 8.29 7.83 3dxfA1 TYR 108 HA -0.11 0.17 0.64 -0.75 4.56 4.51 3dxfA1 TYR 108 HB2 -0.11 0.17 -0.42 -0.04 3.06 2.66 3dxfA1 TYR 108 HB3 -0.14 -0.07 -0.13 -0.04 2.98 2.60 3dxfA1 TYR 108 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.97 3dxfA1 TYR 108 HE2 0.04 -0.09 -0.35 -0.04 6.85 6.41 3dxfA1 VAL 109 H -0.41 0.59 0.30 -0.55 8.24 8.17 3dxfA1 VAL 109 HA -0.22 0.16 1.02 -0.75 4.13 4.33 3dxfA1 VAL 109 HB -0.30 0.03 0.04 -0.04 2.12 1.85 3dxfA1 VAL 109 HG13 -0.36 -0.05 -0.28 -0.04 0.97 0.24 3dxfA1 VAL 109 HG23 0.02 0.01 -0.19 -0.04 0.95 0.76 3dxfA1 VAL 110 H -0.19 0.76 0.37 -0.55 8.24 8.63 3dxfA1 VAL 110 HA -0.25 0.35 0.94 -0.75 4.13 4.42 3dxfA1 VAL 110 HB 0.18 -0.07 0.20 -0.04 2.12 2.39 3dxfA1 VAL 110 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.91 3dxfA1 VAL 110 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 3dxfA1 TYR 111 H -0.16 0.66 0.21 -0.55 8.29 8.44 3dxfA1 TYR 111 HA -0.42 0.18 1.04 -0.75 4.56 4.61 3dxfA1 TYR 111 HB2 -0.74 0.05 -0.11 -0.04 3.06 2.22 3dxfA1 TYR 111 HB3 -0.44 0.00 -0.01 -0.04 2.98 2.49 3dxfA1 TYR 111 HD2 -0.21 0.03 -0.12 -0.04 7.15 6.81 3dxfA1 TYR 111 HE2 -0.07 -0.04 -0.16 -0.04 6.85 6.54 3dxfA1 SER 112 H -0.68 0.64 0.26 -0.55 8.46 8.14 3dxfA1 SER 112 HA -0.26 0.26 0.86 -0.75 4.49 4.59 3dxfA1 SER 112 HB2 -0.23 -0.00 0.10 -0.04 3.95 3.78 3dxfA1 SER 112 HB3 -0.39 -0.10 0.36 -0.04 3.93 3.76 3dxfA1 GLY 113 H -0.37 0.28 0.06 -0.55 8.43 7.85 3dxfA1 GLY 113 HA2 -0.54 0.07 0.59 -0.51 4.01 3.63 3dxfA1 GLY 113 HA3 -0.22 0.03 0.16 -0.51 4.01 3.47 3dxfA1 LEU 114 H -0.11 0.28 0.02 -0.55 8.37 8.01 3dxfA1 LEU 114 HA -0.19 0.15 0.63 -0.75 4.35 4.19 3dxfA1 LEU 114 HB2 -0.39 -0.05 -0.04 -0.04 1.64 1.12 3dxfA1 LEU 114 HB3 -0.55 -0.01 0.05 -0.04 1.64 1.09 3dxfA1 LEU 114 HG -1.70 -0.06 0.06 -0.04 1.64 -0.11 3dxfA1 LEU 114 HD13 -0.31 0.07 0.05 -0.04 0.93 0.70 3dxfA1 LEU 114 HD23 -0.83 -0.02 -0.00 -0.04 0.89 -0.00 3dxfA1 GLU 115 H 0.07 0.14 0.06 -0.55 8.60 8.33 3dxfA1 GLU 115 HA 0.02 0.13 0.36 -0.75 4.29 4.05 3dxfA1 GLU 115 HB2 -0.09 -0.05 0.00 -0.04 2.09 1.92 3dxfA1 GLU 115 HB3 -0.09 0.03 -0.23 -0.04 1.99 1.66 3dxfA1 GLU 115 HG2 0.44 0.06 -0.04 -0.04 2.34 2.76 3dxfA1 GLU 115 HG3 0.15 0.07 -0.03 -0.04 2.34 2.49 3dxfA1 ASN 116 H -0.02 0.28 0.11 -0.55 8.53 8.36 3dxfA1 ASN 116 HA -0.07 0.04 0.70 -0.75 4.76 4.68 3dxfA1 ASN 116 HB2 -0.01 0.13 0.06 -0.04 2.88 3.02 3dxfA1 ASN 116 HB3 -0.02 0.05 0.20 -0.04 2.79 2.98 3dxfA1 ASN 116 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 3dxfA1 ASN 116 HD22 -0.01 0.14 -0.07 -0.04 7.74 7.77 3dxfA1 ILE 117 H -0.22 0.27 -0.15 -0.55 8.25 7.60 3dxfA1 ILE 117 HA -0.45 0.14 0.25 -0.75 4.18 3.37 3dxfA1 ILE 117 HB -0.33 -0.25 0.04 -0.04 1.89 1.31 3dxfA1 ILE 117 HG12 -1.91 0.11 -0.07 -0.04 1.49 -0.42 3dxfA1 ILE 117 HG13 -0.57 0.09 -0.07 -0.04 1.21 0.62 3dxfA1 ILE 117 HG23 -0.30 0.10 -0.38 -0.04 0.93 0.30 3dxfA1 ILE 117 HD13 -1.15 -0.00 -0.04 -0.04 0.88 -0.36 3dxfA1 LYS 118 H -0.13 -0.06 -0.09 -0.55 8.42 7.59 3dxfA1 LYS 118 HA -0.06 0.39 0.44 -0.75 4.32 4.33 3dxfA1 LYS 118 HB2 -0.08 -0.11 0.13 -0.04 1.87 1.77 3dxfA1 LYS 118 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 3dxfA1 LYS 118 HG2 -0.03 0.06 -0.21 -0.04 1.46 1.23 3dxfA1 LYS 118 HG3 -0.04 0.08 -0.01 -0.04 1.46 1.45 3dxfA1 LYS 118 HD2 -0.04 -0.08 -0.05 -0.04 1.69 1.48 3dxfA1 LYS 118 HD3 -0.03 0.08 -0.07 -0.04 1.68 1.62 3dxfA1 LYS 118 HE2 -0.03 0.11 -0.05 -0.04 2.99 2.98 3dxfA1 LYS 118 HE3 -0.05 -0.07 -0.06 -0.04 2.99 2.77 3dxfA1 LYS 119 H -0.05 -0.02 -0.33 -0.55 8.42 7.47 3dxfA1 LYS 119 HA -0.01 0.12 0.51 -0.75 4.32 4.18 3dxfA1 LYS 119 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 3dxfA1 LYS 119 HB3 -0.02 -0.00 0.12 -0.04 1.79 1.86 3dxfA1 LYS 119 HG2 0.01 0.06 -0.31 -0.04 1.46 1.18 3dxfA1 LYS 119 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.44 3dxfA1 LYS 119 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 3dxfA1 LYS 119 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.59 3dxfA1 LYS 119 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 3dxfA1 LYS 119 HE3 0.02 0.06 -0.05 -0.04 2.99 2.97 3dxfA1 LEU 120 H -0.02 0.57 0.02 -0.55 8.37 8.39 3dxfA1 LEU 120 HA 0.04 0.08 0.38 -0.75 4.35 4.09 3dxfA1 LEU 120 HB2 0.02 0.10 0.09 -0.04 1.64 1.82 3dxfA1 LEU 120 HB3 0.16 0.03 -0.08 -0.04 1.64 1.71 3dxfA1 LEU 120 HG 0.11 0.06 0.04 -0.04 1.64 1.80 3dxfA1 LEU 120 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 3dxfA1 LEU 120 HD23 0.20 -0.03 -0.05 -0.04 0.89 0.96 3dxfA1 THR 121 H 0.01 0.40 -0.33 -0.55 8.28 7.81 3dxfA1 THR 121 HA 0.05 0.23 0.70 -0.75 4.39 4.62 3dxfA1 THR 121 HB 0.08 -0.00 0.02 -0.04 4.32 4.38 3dxfA1 THR 121 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 3dxfA1 ALA 122 H 0.01 0.43 -0.48 -0.55 8.40 7.81 3dxfA1 ALA 122 HA 0.00 0.07 0.35 -0.75 4.34 4.01 3dxfA1 ALA 122 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 3dxfA1 GLY 123 H -0.01 0.58 -0.06 -0.55 8.43 8.39 3dxfA1 GLY 123 HA2 -0.02 -0.09 0.27 -0.51 4.01 3.66 3dxfA1 GLY 123 HA3 -0.01 0.07 0.36 -0.51 4.01 3.92 3dxfA1 ARG 124 H -0.00 0.37 -0.39 -0.55 8.46 7.89 3dxfA1 ARG 124 HA -0.00 0.10 0.43 -0.75 4.34 4.11 3dxfA1 ARG 124 HB2 0.01 0.13 0.08 -0.04 1.90 2.08 3dxfA1 ARG 124 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 3dxfA1 ARG 124 HG2 0.00 -0.07 -0.00 -0.04 1.67 1.56 3dxfA1 ARG 124 HG3 0.00 0.14 -0.07 -0.04 1.67 1.70 3dxfA1 ARG 124 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 3dxfA1 ARG 124 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 3dxfA1 LEU 125 H -0.01 0.15 -0.12 -0.55 8.37 7.83 3dxfA1 LEU 125 HA -0.03 0.15 0.54 -0.75 4.35 4.26 3dxfA1 LEU 125 HB2 0.00 -0.01 -0.08 -0.04 1.64 1.51 3dxfA1 LEU 125 HB3 -0.05 -0.06 -0.10 -0.04 1.64 1.39 3dxfA1 LEU 125 HG 0.02 0.05 -0.36 -0.04 1.64 1.31 3dxfA1 LEU 125 HD13 0.08 0.02 -0.24 -0.04 0.93 0.76 3dxfA1 LEU 125 HD23 0.01 0.02 0.04 -0.04 0.89 0.91 3dxfA1 ALA 126 H -0.07 0.33 0.06 -0.55 8.40 8.17 3dxfA1 ALA 126 HA -0.13 -0.06 0.44 -0.75 4.34 3.84 3dxfA1 ALA 126 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.27 3dxfA1 ALA 127 H -0.18 0.10 0.06 -0.55 8.40 7.84 3dxfA1 ALA 127 HA -0.08 0.18 0.81 -0.75 4.34 4.50 3dxfA1 ALA 127 HB3 -0.26 0.05 0.03 -0.04 1.41 1.18 3dxfA1 ALA 128 H -0.10 0.28 0.11 -0.55 8.40 8.14 3dxfA1 ALA 128 HA -0.18 0.04 0.31 -0.75 4.34 3.75 3dxfA1 ALA 128 HB3 -0.25 0.04 0.08 -0.04 1.41 1.24 3dxfA1 HIS 129 H -0.07 0.11 -0.22 -0.55 8.41 7.68 3dxfA1 HIS 129 HA -0.81 0.09 0.40 -0.75 4.63 3.55 3dxfA1 HIS 129 HB2 -0.12 0.04 0.11 -0.04 3.26 3.25 3dxfA1 HIS 129 HB3 -0.81 0.00 0.04 -0.04 3.20 2.39 3dxfA1 HIS 129 HD2 0.23 0.04 -0.06 -0.04 6.97 7.13 3dxfA1 HIS 129 HE1 -0.07 0.27 -0.19 -0.04 7.75 7.71 3dxfA1 PHE 130 H -0.22 0.29 -0.28 -0.55 8.34 7.58 3dxfA1 PHE 130 HA -0.29 0.19 0.81 -0.75 4.62 4.57 3dxfA1 PHE 130 HB2 -0.46 -0.04 0.21 -0.04 3.15 2.81 3dxfA1 PHE 130 HB3 -0.37 0.16 0.03 -0.04 3.06 2.84 3dxfA1 PHE 130 HD2 -0.82 -0.09 -0.08 -0.04 7.28 6.25 3dxfA1 PHE 130 HE2 -0.09 0.02 -0.03 -0.04 7.38 7.24 3dxfA1 PHE 130 HZ 0.01 0.06 -0.02 -0.04 7.32 7.33 3dxfA1 ASP 131 H -0.11 0.62 0.22 -0.55 8.40 8.58 3dxfA1 ASP 131 HA -0.08 -0.00 0.43 -0.75 4.63 4.22 3dxfA1 ASP 131 HB2 -0.11 0.02 0.02 -0.04 2.71 2.61 3dxfA1 ASP 131 HB3 -0.08 0.08 0.03 -0.04 2.70 2.69 3dxfA1 GLY 132 H -0.13 0.39 -0.14 -0.55 8.43 8.00 3dxfA1 GLY 132 HA2 -0.05 0.05 0.41 -0.51 4.01 3.91 3dxfA1 GLY 132 HA3 -0.06 0.07 0.26 -0.51 4.01 3.77 3dxfA1 LYS 133 H -0.07 0.21 -0.28 -0.55 8.42 7.73 3dxfA1 LYS 133 HA 0.14 0.05 0.37 -0.75 4.32 4.13 3dxfA1 LYS 133 HB2 -0.13 0.15 0.12 -0.04 1.87 1.97 3dxfA1 LYS 133 HB3 -0.07 -0.09 0.10 -0.04 1.79 1.69 3dxfA1 LYS 133 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 3dxfA1 LYS 133 HG3 -0.12 0.05 0.05 -0.04 1.46 1.39 3dxfA1 LYS 133 HD2 -0.29 -0.02 -0.03 -0.04 1.69 1.30 3dxfA1 LYS 133 HD3 -0.26 0.24 0.11 -0.04 1.68 1.73 3dxfA1 LYS 133 HE2 -0.10 0.05 0.12 -0.04 2.99 3.01 3dxfA1 LYS 133 HE3 -0.13 -0.01 0.07 -0.04 2.99 2.88 3dxfA1 GLY 134 H -0.04 0.50 -0.22 -0.55 8.43 8.13 3dxfA1 GLY 134 HA2 0.03 0.13 0.48 -0.51 4.01 4.13 3dxfA1 GLY 134 HA3 -0.01 -0.09 0.07 -0.51 4.01 3.47 3dxfA1 GLU 135 H -0.01 0.48 -0.25 -0.55 8.60 8.28 3dxfA1 GLU 135 HA 0.01 0.04 0.51 -0.75 4.29 4.11 3dxfA1 GLU 135 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 3dxfA1 GLU 135 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 3dxfA1 GLU 135 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 3dxfA1 GLU 135 HG3 -0.03 0.11 0.05 -0.04 2.34 2.42 3dxfA1 VAL 136 H 0.04 0.30 -0.26 -0.55 8.24 7.78 3dxfA1 VAL 136 HA -0.03 0.08 0.54 -0.75 4.13 3.97 3dxfA1 VAL 136 HB 0.06 0.09 0.11 -0.04 2.12 2.34 3dxfA1 VAL 136 HG13 -0.27 -0.00 -0.19 -0.04 0.97 0.47 3dxfA1 VAL 136 HG23 -0.07 0.08 -0.00 -0.04 0.95 0.92 3dxfA1 GLU 137 H 0.16 0.60 0.01 -0.55 8.60 8.83 3dxfA1 GLU 137 HA 0.18 0.04 0.37 -0.75 4.29 4.13 3dxfA1 GLU 137 HB2 0.09 0.09 0.17 -0.04 2.09 2.40 3dxfA1 GLU 137 HB3 0.09 0.04 -0.08 -0.04 1.99 1.99 3dxfA1 GLU 137 HG2 0.23 -0.01 -0.03 -0.04 2.34 2.49 3dxfA1 GLU 137 HG3 0.22 0.13 0.02 -0.04 2.34 2.68 3dxfA1 GLU 138 H 0.08 0.39 -0.26 -0.55 8.60 8.26 3dxfA1 GLU 138 HA 0.05 0.07 0.43 -0.75 4.29 4.08 3dxfA1 GLU 138 HB2 0.05 0.09 0.12 -0.04 2.09 2.31 3dxfA1 GLU 138 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 3dxfA1 GLU 138 HG2 0.03 -0.00 0.04 -0.04 2.34 2.36 3dxfA1 GLU 138 HG3 0.04 0.00 0.08 -0.04 2.34 2.42 3dxfA1 TYR 139 H 0.15 0.29 -0.35 -0.55 8.29 7.83 3dxfA1 TYR 139 HA -0.06 0.01 0.39 -0.75 4.56 4.15 3dxfA1 TYR 139 HB2 -0.09 0.06 0.14 -0.04 3.06 3.13 3dxfA1 TYR 139 HB3 -0.17 0.08 0.14 -0.04 2.98 2.99 3dxfA1 TYR 139 HD2 -0.26 0.01 -0.09 -0.04 7.15 6.77 3dxfA1 TYR 139 HE2 -0.17 0.03 -0.02 -0.04 6.85 6.65 3dxfA1 PHE 140 H 0.20 0.58 -0.16 -0.55 8.34 8.41 3dxfA1 PHE 140 HA -0.12 -0.01 0.31 -0.75 4.62 4.04 3dxfA1 PHE 140 HB2 -0.08 0.13 0.11 -0.04 3.15 3.27 3dxfA1 PHE 140 HB3 -0.08 0.10 -0.12 -0.04 3.06 2.92 3dxfA1 PHE 140 HD2 -0.21 0.11 -0.16 -0.04 7.28 6.98 3dxfA1 PHE 140 HE2 -0.51 -0.02 -0.14 -0.04 7.38 6.67 3dxfA1 PHE 140 HZ -0.30 -0.06 -0.18 -0.04 7.32 6.75 3dxfA1 ARG 141 H 0.07 0.28 -0.40 -0.55 8.46 7.86 3dxfA1 ARG 141 HA 0.01 0.15 0.58 -0.75 4.34 4.33 3dxfA1 ARG 141 HB2 0.02 0.03 0.12 -0.04 1.90 2.03 3dxfA1 ARG 141 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 3dxfA1 ARG 141 HG2 0.04 0.06 -0.06 -0.04 1.67 1.67 3dxfA1 ARG 141 HG3 0.06 0.17 0.05 -0.04 1.67 1.90 3dxfA1 ARG 141 HD2 0.03 -0.07 -0.00 -0.04 3.22 3.14 3dxfA1 ARG 141 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 3dxfA1 ASP 142 H -0.07 0.50 0.02 -0.55 8.40 8.30 3dxfA1 ASP 142 HA -0.07 0.03 0.49 -0.75 4.63 4.32 3dxfA1 ASP 142 HB2 -0.18 0.02 0.17 -0.04 2.71 2.68 3dxfA1 ASP 142 HB3 -0.12 -0.06 0.02 -0.04 2.70 2.50 3dxfA1 ILE 143 H -0.34 0.52 -0.23 -0.55 8.25 7.65 3dxfA1 ILE 143 HA -0.20 0.10 0.67 -0.75 4.18 4.00 3dxfA1 ILE 143 HB -0.24 -0.02 0.11 -0.04 1.89 1.69 3dxfA1 ILE 143 HG12 -0.54 0.25 0.02 -0.04 1.49 1.17 3dxfA1 ILE 143 HG13 -0.22 0.06 -0.20 -0.04 1.21 0.82 3dxfA1 ILE 143 HG23 -0.76 -0.02 -0.05 -0.04 0.93 0.06 3dxfA1 ILE 143 HD13 -0.32 -0.05 -0.22 -0.04 0.88 0.25 3dxfA1 GLY 144 H -0.09 0.29 -0.53 -0.55 8.43 7.55 3dxfA1 GLY 144 HA2 -0.04 0.04 0.24 -0.51 4.01 3.74 3dxfA1 GLY 144 HA3 -0.05 0.02 0.39 -0.51 4.01 3.87 3dxfA1 VAL 145 H -0.02 0.53 0.03 -0.55 8.24 8.23 3dxfA1 VAL 145 HA 0.01 0.23 0.63 -0.75 4.13 4.25 3dxfA1 VAL 145 HB 0.19 -0.01 0.07 -0.04 2.12 2.33 3dxfA1 VAL 145 HG13 0.19 -0.02 -0.32 -0.04 0.97 0.78 3dxfA1 VAL 145 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 3dxfA1 PRO 146 HA 0.03 -0.03 0.50 -0.51 4.44 4.43 3dxfA1 PRO 146 HB2 0.08 0.00 0.09 -0.04 2.28 2.41 3dxfA1 PRO 146 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3dxfA1 PRO 146 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.87 3dxfA1 PRO 146 HG3 -0.06 0.13 0.04 -0.04 2.03 2.11 3dxfA1 PRO 146 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 3dxfA1 PRO 146 HD3 -0.01 0.27 0.21 -0.04 3.65 4.08 3dxfA1 MET 147 H 0.01 0.20 0.25 -0.55 8.47 8.38 3dxfA1 MET 147 HA -0.30 0.35 0.98 -0.75 4.52 4.79 3dxfA1 MET 147 HB2 -0.21 0.05 -0.45 -0.04 2.15 1.49 3dxfA1 MET 147 HB3 -0.14 0.01 -0.07 -0.04 2.03 1.79 3dxfA1 MET 147 HG2 -0.47 0.07 -0.20 -0.04 2.63 1.98 3dxfA1 MET 147 HG3 -1.19 -0.08 -0.19 -0.04 2.56 1.05 3dxfA1 MET 147 HE3 -0.11 -0.02 -0.09 -0.04 2.10 1.84 3dxfA1 THR 148 H -0.31 0.65 0.38 -0.55 8.28 8.46 3dxfA1 THR 148 HA 0.03 0.25 0.93 -0.75 4.39 4.85 3dxfA1 THR 148 HB 0.03 -0.05 0.13 -0.04 4.32 4.39 3dxfA1 THR 148 HG23 0.08 0.00 -0.12 -0.04 1.22 1.14 3dxfA1 SER 149 H -0.01 0.62 0.28 -0.55 8.46 8.81 3dxfA1 SER 149 HA -0.08 0.32 1.08 -0.75 4.49 5.06 3dxfA1 SER 149 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 3dxfA1 SER 149 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 3dxfA1 VAL 150 H -0.09 0.62 0.34 -0.55 8.24 8.56 3dxfA1 VAL 150 HA -0.02 0.30 0.97 -0.75 4.13 4.62 3dxfA1 VAL 150 HB 0.00 -0.03 -0.07 -0.04 2.12 1.97 3dxfA1 VAL 150 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 3dxfA1 VAL 150 HG23 0.10 -0.02 -0.06 -0.04 0.95 0.94 3dxfA1 ARG 151 H -0.02 0.86 0.20 -0.55 8.46 8.94 3dxfA1 ARG 151 HA -0.09 0.40 0.91 -0.75 4.34 4.80 3dxfA1 ARG 151 HB2 0.01 0.01 0.02 -0.04 1.90 1.90 3dxfA1 ARG 151 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.67 3dxfA1 ARG 151 HG2 -0.06 -0.06 -0.46 -0.04 1.67 1.05 3dxfA1 ARG 151 HG3 -0.04 -0.05 -0.57 -0.04 1.67 0.97 3dxfA1 ARG 151 HD2 0.03 0.08 -0.42 -0.04 3.22 2.87 3dxfA1 ARG 151 HD3 0.06 -0.03 -0.19 -0.04 3.22 3.01 3dxfA1 LEU 152 H -0.06 0.22 0.11 -0.55 8.37 8.09 3dxfA1 LEU 152 HA 0.00 0.12 0.55 -0.75 4.35 4.26 3dxfA1 LEU 152 HB2 0.06 -0.04 0.09 -0.04 1.64 1.70 3dxfA1 LEU 152 HB3 0.17 0.10 -0.06 -0.04 1.64 1.81 3dxfA1 LEU 152 HG 0.01 0.04 -0.13 -0.04 1.64 1.52 3dxfA1 LEU 152 HD13 0.05 0.01 -0.11 -0.04 0.93 0.83 3dxfA1 LEU 152 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.84 3dxfA1 PRO 153 HA 0.01 0.10 0.58 -0.51 4.44 4.61 3dxfA1 PRO 153 HB2 -0.11 0.20 -0.28 -0.04 2.28 2.05 3dxfA1 PRO 153 HB3 -0.09 0.07 -0.08 -0.04 2.02 1.88 3dxfA1 PRO 153 HG2 -0.10 -0.14 -0.35 -0.04 2.03 1.40 3dxfA1 PRO 153 HG3 -0.07 0.19 -0.23 -0.04 2.03 1.88 3dxfA1 PRO 153 HD2 -0.02 -0.04 -0.05 -0.04 3.68 3.53 3dxfA1 PRO 153 HD3 -0.03 0.26 0.10 -0.04 3.65 3.93 3dxfA1 CYS 154 H -0.08 0.18 0.09 -0.55 8.50 8.14 3dxfA1 CYS 154 HA -0.10 -0.04 0.49 -0.75 4.58 4.19 3dxfA1 CYS 154 HB2 0.04 -0.01 0.12 -0.04 2.97 3.08 3dxfA1 CYS 154 HB3 -0.05 0.12 0.14 -0.04 2.97 3.14 3dxfA1 TYR 155 H -0.34 0.04 0.20 -0.55 8.29 7.64 3dxfA1 TYR 155 HA -0.29 0.39 0.63 -0.75 4.56 4.53 3dxfA1 TYR 155 HB2 -0.05 -0.17 0.02 -0.04 3.06 2.83 3dxfA1 TYR 155 HB3 -0.19 -0.20 0.22 -0.04 2.98 2.77 3dxfA1 TYR 155 HD2 -0.04 0.07 -0.04 -0.04 7.15 7.10 3dxfA1 TYR 155 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 3dxfA1 PHE 156 H -0.61 0.40 0.19 -0.55 8.34 7.77 3dxfA1 PHE 156 HA -0.15 0.15 0.43 -0.75 4.62 4.30 3dxfA1 PHE 156 HB2 -1.88 -0.07 -0.00 -0.04 3.15 1.15 3dxfA1 PHE 156 HB3 -1.45 0.10 -0.06 -0.04 3.06 1.61 3dxfA1 PHE 156 HD2 -0.44 0.04 -0.15 -0.04 7.28 6.69 3dxfA1 PHE 156 HE2 0.03 0.17 -0.36 -0.04 7.38 7.18 3dxfA1 PHE 156 HZ -0.00 0.00 -0.35 -0.04 7.32 6.93 3dxfA1 GLU 157 H -0.22 -0.01 -0.13 -0.55 8.60 7.70 3dxfA1 GLU 157 HA 0.13 0.19 0.31 -0.75 4.29 4.17 3dxfA1 GLU 157 HB2 0.09 -0.08 0.03 -0.04 2.09 2.09 3dxfA1 GLU 157 HB3 0.10 0.10 0.04 -0.04 1.99 2.19 3dxfA1 GLU 157 HG2 0.07 0.09 0.03 -0.04 2.34 2.49 3dxfA1 GLU 157 HG3 0.29 0.15 0.02 -0.04 2.34 2.75 3dxfA1 ASN 158 H 0.16 0.31 -0.69 -0.55 8.53 7.77 3dxfA1 ASN 158 HA 0.17 -0.01 0.50 -0.75 4.76 4.67 3dxfA1 ASN 158 HB2 0.28 0.40 0.06 -0.04 2.88 3.59 3dxfA1 ASN 158 HB3 0.62 -0.03 0.00 -0.04 2.79 3.34 3dxfA1 ASN 158 HD21 -0.12 -0.01 0.08 -0.04 7.03 6.95 3dxfA1 ASN 158 HD22 0.19 0.08 0.06 -0.04 7.74 8.03 3dxfA1 LEU 159 H 0.24 0.63 -0.29 -0.55 8.37 8.41 3dxfA1 LEU 159 HA 0.35 0.06 0.16 -0.75 4.35 4.17 3dxfA1 LEU 159 HB2 0.53 0.10 -0.02 -0.04 1.64 2.21 3dxfA1 LEU 159 HB3 0.53 0.04 0.01 -0.04 1.64 2.18 3dxfA1 LEU 159 HG 0.31 -0.05 0.00 -0.04 1.64 1.86 3dxfA1 LEU 159 HD13 0.42 -0.01 -0.05 -0.04 0.93 1.25 3dxfA1 LEU 159 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 3dxfA1 LEU 160 H 0.11 0.25 -0.69 -0.55 8.37 7.50 3dxfA1 LEU 160 HA -0.13 0.20 0.68 -0.75 4.35 4.35 3dxfA1 LEU 160 HB2 -0.01 0.11 0.06 -0.04 1.64 1.77 3dxfA1 LEU 160 HB3 -0.12 0.03 0.05 -0.04 1.64 1.57 3dxfA1 LEU 160 HG -0.07 -0.10 -0.20 -0.04 1.64 1.22 3dxfA1 LEU 160 HD13 0.15 -0.02 -0.00 -0.04 0.93 1.01 3dxfA1 LEU 160 HD23 -0.74 0.04 -0.18 -0.04 0.89 -0.03 3dxfA1 SER 161 H 0.02 0.14 -0.25 -0.55 8.46 7.82 3dxfA1 SER 161 HA -0.09 0.28 0.91 -0.75 4.49 4.84 3dxfA1 SER 161 HB2 -0.39 0.02 0.07 -0.04 3.95 3.60 3dxfA1 SER 161 HB3 -0.16 0.07 -0.06 -0.04 3.93 3.74 3dxfA1 HIS 162 H -0.38 0.04 0.21 -0.55 8.41 7.73 3dxfA1 HIS 162 HA -0.22 0.08 0.37 -0.75 4.63 4.11 3dxfA1 HIS 162 HB2 -0.48 -0.02 0.14 -0.04 3.26 2.86 3dxfA1 HIS 162 HB3 -0.69 0.01 0.07 -0.04 3.20 2.55 3dxfA1 HIS 162 HD2 -0.06 -0.06 0.09 -0.04 6.97 6.90 3dxfA1 HIS 162 HE1 -0.22 0.02 0.02 -0.04 7.75 7.53 3dxfA1 PHE 163 H 0.15 0.53 -0.14 -0.55 8.34 8.34 3dxfA1 PHE 163 HA 0.11 0.24 0.78 -0.75 4.62 4.99 3dxfA1 PHE 163 HB2 0.13 -0.05 -0.22 -0.04 3.15 2.97 3dxfA1 PHE 163 HB3 0.09 -0.03 0.04 -0.04 3.06 3.12 3dxfA1 PHE 163 HD2 0.12 0.16 -0.03 -0.04 7.28 7.49 3dxfA1 PHE 163 HE2 0.19 -0.05 -0.02 -0.04 7.38 7.46 3dxfA1 PHE 163 HZ 0.45 -0.04 -0.04 -0.04 7.32 7.65 3dxfA1 LEU 164 H 0.10 0.31 -0.55 -0.55 8.37 7.68 3dxfA1 LEU 164 HA 0.22 0.34 0.34 -0.75 4.35 4.49 3dxfA1 LEU 164 HB2 0.07 -0.05 -0.37 -0.04 1.64 1.25 3dxfA1 LEU 164 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 3dxfA1 LEU 164 HG 0.13 0.21 -0.31 -0.04 1.64 1.63 3dxfA1 LEU 164 HD13 0.14 -0.00 0.05 -0.04 0.93 1.08 3dxfA1 LEU 164 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 3dxfA1 PRO 165 HA 0.16 0.16 0.56 -0.51 4.44 4.81 3dxfA1 PRO 165 HB2 0.09 -0.01 -0.07 -0.04 2.28 2.25 3dxfA1 PRO 165 HB3 0.16 -0.08 -0.21 -0.04 2.02 1.84 3dxfA1 PRO 165 HG2 0.04 0.00 -0.01 -0.04 2.03 2.02 3dxfA1 PRO 165 HG3 0.13 -0.04 -0.00 -0.04 2.03 2.08 3dxfA1 PRO 165 HD2 0.24 0.08 0.19 -0.04 3.68 4.15 3dxfA1 PRO 165 HD3 0.27 0.22 0.27 -0.04 3.65 4.37 3dxfA1 GLN 166 H 0.15 0.34 0.33 -0.55 8.47 8.74 3dxfA1 GLN 166 HA 0.17 0.13 0.76 -0.75 4.36 4.67 3dxfA1 GLN 166 HB2 0.08 -0.07 0.12 -0.04 2.15 2.24 3dxfA1 GLN 166 HB3 0.06 0.06 0.03 -0.04 2.02 2.13 3dxfA1 GLN 166 HG2 0.09 0.15 0.00 -0.04 2.40 2.60 3dxfA1 GLN 166 HG3 0.05 -0.06 0.03 -0.04 2.39 2.37 3dxfA1 GLN 166 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.92 3dxfA1 GLN 166 HE22 0.07 0.16 -0.10 -0.04 7.69 7.78 3dxfA1 LYS 167 H 0.12 0.14 0.13 -0.55 8.42 8.25 3dxfA1 LYS 167 HA -0.55 0.08 0.51 -0.75 4.32 3.60 3dxfA1 LYS 167 HB2 -0.03 0.00 0.13 -0.04 1.87 1.93 3dxfA1 LYS 167 HB3 -0.07 -0.02 0.10 -0.04 1.79 1.76 3dxfA1 LYS 167 HG2 -0.18 0.03 -0.02 -0.04 1.46 1.25 3dxfA1 LYS 167 HG3 -0.58 0.03 0.03 -0.04 1.46 0.90 3dxfA1 LYS 167 HD2 -0.14 0.12 -0.04 -0.04 1.69 1.58 3dxfA1 LYS 167 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 3dxfA1 LYS 167 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.90 3dxfA1 LYS 167 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 3dxfA1 ALA 168 H -0.23 0.71 0.43 -0.55 8.40 8.76 3dxfA1 ALA 168 HA -0.02 0.13 0.50 -0.75 4.34 4.21 3dxfA1 ALA 168 HB3 0.01 -0.04 -0.10 -0.04 1.41 1.24 3dxfA1 PRO 169 HA -0.03 0.14 0.38 -0.51 4.44 4.42 3dxfA1 PRO 169 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 3dxfA1 PRO 169 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 3dxfA1 PRO 169 HG2 -0.02 0.04 0.06 -0.04 2.03 2.08 3dxfA1 PRO 169 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3dxfA1 PRO 169 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 3dxfA1 PRO 169 HD3 -0.01 0.16 0.20 -0.04 3.65 3.97 3dxfA1 ASP 170 H -0.03 0.06 -0.30 -0.55 8.40 7.58 3dxfA1 ASP 170 HA -0.02 0.17 0.55 -0.75 4.63 4.58 3dxfA1 ASP 170 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 3dxfA1 ASP 170 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 3dxfA1 GLY 171 H -0.06 0.54 -0.50 -0.55 8.43 7.86 3dxfA1 GLY 171 HA2 -0.10 0.08 0.28 -0.51 4.01 3.75 3dxfA1 GLY 171 HA3 -0.05 0.05 0.23 -0.51 4.01 3.72 3dxfA1 LYS 172 H -0.07 -0.10 -0.68 -0.55 8.42 7.02 3dxfA1 LYS 172 HA -0.05 0.18 0.68 -0.75 4.32 4.38 3dxfA1 LYS 172 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 3dxfA1 LYS 172 HB3 0.00 -0.05 0.19 -0.04 1.79 1.89 3dxfA1 LYS 172 HG2 0.00 0.04 0.13 -0.04 1.46 1.59 3dxfA1 LYS 172 HG3 -0.01 0.07 -0.19 -0.04 1.46 1.29 3dxfA1 LYS 172 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 3dxfA1 LYS 172 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 3dxfA1 LYS 172 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3dxfA1 LYS 172 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3dxfA1 SER 173 H -0.18 0.19 0.10 -0.55 8.46 8.02 3dxfA1 SER 173 HA 0.05 0.17 0.42 -0.75 4.49 4.38 3dxfA1 SER 173 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 3dxfA1 SER 173 HB3 0.09 0.10 -0.02 -0.04 3.93 4.07 3dxfA1 TYR 174 H 0.14 0.78 0.38 -0.55 8.29 9.04 3dxfA1 TYR 174 HA 0.05 0.12 0.97 -0.75 4.56 4.96 3dxfA1 TYR 174 HB2 0.00 0.01 -0.08 -0.04 3.06 2.96 3dxfA1 TYR 174 HB3 0.05 0.00 -0.21 -0.04 2.98 2.78 3dxfA1 TYR 174 HD2 0.02 0.05 -0.49 -0.04 7.15 6.69 3dxfA1 TYR 174 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 3dxfA1 LEU 175 H 0.18 0.76 0.24 -0.55 8.37 9.01 3dxfA1 LEU 175 HA 0.14 0.27 1.02 -0.75 4.35 5.02 3dxfA1 LEU 175 HB2 0.08 0.06 0.09 -0.04 1.64 1.82 3dxfA1 LEU 175 HB3 0.07 -0.05 -0.06 -0.04 1.64 1.56 3dxfA1 LEU 175 HG 0.09 -0.08 -0.28 -0.04 1.64 1.33 3dxfA1 LEU 175 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3dxfA1 LEU 175 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 3dxfA1 LEU 176 H 0.09 0.67 0.33 -0.55 8.37 8.92 3dxfA1 LEU 176 HA 0.11 0.25 0.90 -0.75 4.35 4.86 3dxfA1 LEU 176 HB2 0.09 0.08 -0.06 -0.04 1.64 1.71 3dxfA1 LEU 176 HB3 0.07 -0.09 0.12 -0.04 1.64 1.69 3dxfA1 LEU 176 HG 0.03 -0.12 -0.37 -0.04 1.64 1.14 3dxfA1 LEU 176 HD13 0.13 0.03 -0.06 -0.04 0.93 1.00 3dxfA1 LEU 176 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 3dxfA1 SER 177 H 0.11 0.38 0.04 -0.55 8.46 8.45 3dxfA1 SER 177 HA -0.01 -0.04 0.82 -0.75 4.49 4.50 3dxfA1 SER 177 HB2 0.07 0.12 0.16 -0.04 3.95 4.27 3dxfA1 SER 177 HB3 -0.04 -0.03 0.02 -0.04 3.93 3.83 3dxfA1 LEU 178 H -0.09 0.13 -0.06 -0.55 8.37 7.80 3dxfA1 LEU 178 HA -0.27 0.23 0.68 -0.75 4.35 4.24 3dxfA1 LEU 178 HB2 -0.22 0.12 -0.22 -0.04 1.64 1.28 3dxfA1 LEU 178 HB3 -0.18 -0.11 0.12 -0.04 1.64 1.43 3dxfA1 LEU 178 HG -0.27 -0.06 -0.10 -0.04 1.64 1.17 3dxfA1 LEU 178 HD13 -0.84 0.03 -0.04 -0.04 0.93 0.04 3dxfA1 LEU 178 HD23 -0.62 -0.00 -0.06 -0.04 0.89 0.17 3dxfA1 PRO 179 HA -0.23 0.35 0.22 -0.51 4.44 4.27 3dxfA1 PRO 179 HB2 -0.27 0.01 -0.08 -0.04 2.28 1.89 3dxfA1 PRO 179 HB3 -0.28 -0.03 -0.63 -0.04 2.02 1.03 3dxfA1 PRO 179 HG2 -1.31 0.04 -0.05 -0.04 2.03 0.67 3dxfA1 PRO 179 HG3 -0.45 0.04 -0.13 -0.04 2.03 1.46 3dxfA1 PRO 179 HD2 -1.25 0.13 0.01 -0.04 3.68 2.52 3dxfA1 PRO 179 HD3 -0.31 0.19 -0.10 -0.04 3.65 3.38 3dxfA1 THR 180 H -0.14 0.58 0.24 -0.55 8.28 8.42 3dxfA1 THR 180 HA 0.19 0.13 0.50 -0.75 4.39 4.45 3dxfA1 THR 180 HB 0.08 0.38 0.12 -0.04 4.32 4.86 3dxfA1 THR 180 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 3dxfA1 GLY 181 H -0.03 0.07 0.00 -0.55 8.43 7.93 3dxfA1 GLY 181 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 3dxfA1 GLY 181 HA3 0.02 0.12 0.69 -0.51 4.01 4.33 3dxfA1 ASP 182 H 0.02 0.20 0.17 -0.55 8.40 8.24 3dxfA1 ASP 182 HA 0.03 0.05 0.70 -0.75 4.63 4.65 3dxfA1 ASP 182 HB2 0.02 0.06 0.08 -0.04 2.71 2.83 3dxfA1 ASP 182 HB3 0.02 0.03 0.18 -0.04 2.70 2.89 3dxfA1 VAL 183 H 0.04 0.24 -0.30 -0.55 8.24 7.67 3dxfA1 VAL 183 HA 0.03 0.20 0.77 -0.75 4.13 4.37 3dxfA1 VAL 183 HB 0.06 0.09 0.14 -0.04 2.12 2.38 3dxfA1 VAL 183 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 3dxfA1 VAL 183 HG23 0.03 -0.04 0.08 -0.04 0.95 0.98 3dxfA1 PRO 184 HA 0.08 -0.12 -0.23 -0.51 4.44 3.66 3dxfA1 PRO 184 HB2 -0.01 0.04 -0.13 -0.04 2.28 2.13 3dxfA1 PRO 184 HB3 0.01 0.03 -0.35 -0.04 2.02 1.67 3dxfA1 PRO 184 HG2 0.01 0.07 0.04 -0.04 2.03 2.10 3dxfA1 PRO 184 HG3 0.03 -0.02 0.01 -0.04 2.03 2.01 3dxfA1 PRO 184 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 3dxfA1 PRO 184 HD3 0.02 0.31 0.32 -0.04 3.65 4.25 3dxfA1 MET 185 H 0.10 0.64 0.09 -0.55 8.47 8.75 3dxfA1 MET 185 HA -0.09 0.18 0.82 -0.75 4.52 4.68 3dxfA1 MET 185 HB2 0.05 0.01 0.09 -0.04 2.15 2.25 3dxfA1 MET 185 HB3 0.00 -0.03 0.13 -0.04 2.03 2.09 3dxfA1 MET 185 HG2 -0.34 0.22 0.02 -0.04 2.63 2.50 3dxfA1 MET 185 HG3 -0.37 -0.02 0.07 -0.04 2.56 2.20 3dxfA1 MET 185 HE3 -0.24 0.02 -0.09 -0.04 2.10 1.75 3dxfA1 ASP 186 H -0.21 0.16 0.20 -0.55 8.40 8.00 3dxfA1 ASP 186 HA -0.03 0.22 0.76 -0.75 4.63 4.83 3dxfA1 ASP 186 HB2 -0.18 -0.05 0.13 -0.04 2.71 2.56 3dxfA1 ASP 186 HB3 -0.08 0.06 0.08 -0.04 2.70 2.72 3dxfA1 GLY 187 H 0.03 0.39 0.43 -0.55 8.43 8.74 3dxfA1 GLY 187 HA2 -0.05 0.22 0.53 -0.51 4.01 4.20 3dxfA1 GLY 187 HA3 0.26 -0.00 0.26 -0.51 4.01 4.02 3dxfA1 MET 188 H -0.59 0.50 0.17 -0.55 8.47 8.00 3dxfA1 MET 188 HA -0.72 0.13 0.32 -0.75 4.52 3.50 3dxfA1 MET 188 HB2 -0.21 0.08 -0.01 -0.04 2.15 1.96 3dxfA1 MET 188 HB3 -0.17 0.03 -0.23 -0.04 2.03 1.62 3dxfA1 MET 188 HG2 -0.14 0.02 -0.31 -0.04 2.63 2.16 3dxfA1 MET 188 HG3 -0.23 -0.10 -0.65 -0.04 2.56 1.54 3dxfA1 MET 188 HE3 -0.10 0.05 -0.26 -0.04 2.10 1.74 3dxfA1 SER 189 H -0.44 0.32 0.10 -0.55 8.46 7.89 3dxfA1 SER 189 HA -0.63 -0.10 0.83 -0.75 4.49 3.84 3dxfA1 SER 189 HB2 -0.21 0.11 0.09 -0.04 3.95 3.90 3dxfA1 SER 189 HB3 -0.00 0.06 0.16 -0.04 3.93 4.10 3dxfA1 VAL 190 H -0.33 0.07 0.19 -0.55 8.24 7.62 3dxfA1 VAL 190 HA -0.33 0.16 0.34 -0.75 4.13 3.55 3dxfA1 VAL 190 HB -1.44 -0.01 0.09 -0.04 2.12 0.72 3dxfA1 VAL 190 HG13 -0.35 0.00 0.01 -0.04 0.97 0.59 3dxfA1 VAL 190 HG23 -0.55 0.04 -0.15 -0.04 0.95 0.25 3dxfA1 SER 191 H -0.10 0.02 -0.23 -0.55 8.46 7.60 3dxfA1 SER 191 HA -0.06 0.13 0.42 -0.75 4.49 4.22 3dxfA1 SER 191 HB2 0.07 -0.01 -0.04 -0.04 3.95 3.94 3dxfA1 SER 191 HB3 0.04 0.13 0.04 -0.04 3.93 4.10 3dxfA1 ASP 192 H -0.07 0.24 -0.49 -0.55 8.40 7.53 3dxfA1 ASP 192 HA -0.01 0.19 0.55 -0.75 4.63 4.61 3dxfA1 ASP 192 HB2 -0.05 0.13 0.07 -0.04 2.71 2.81 3dxfA1 ASP 192 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 3dxfA1 LEU 193 H -0.11 0.33 -0.45 -0.55 8.37 7.59 3dxfA1 LEU 193 HA -0.09 0.07 0.50 -0.75 4.35 4.08 3dxfA1 LEU 193 HB2 -0.12 -0.08 0.05 -0.04 1.64 1.45 3dxfA1 LEU 193 HB3 -0.15 0.18 0.12 -0.04 1.64 1.75 3dxfA1 LEU 193 HG -0.23 0.03 -0.29 -0.04 1.64 1.11 3dxfA1 LEU 193 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 3dxfA1 LEU 193 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3dxfA1 GLY 194 H -0.10 0.18 -0.29 -0.55 8.43 7.68 3dxfA1 GLY 194 HA2 -0.17 -0.04 0.15 -0.51 4.01 3.44 3dxfA1 GLY 194 HA3 -0.08 0.21 0.12 -0.51 4.01 3.75 3dxfA1 PRO 195 HA -0.01 0.06 0.51 -0.51 4.44 4.49 3dxfA1 PRO 195 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 3dxfA1 PRO 195 HB3 -0.00 0.07 0.07 -0.04 2.02 2.13 3dxfA1 PRO 195 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 3dxfA1 PRO 195 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 3dxfA1 PRO 195 HD2 -0.04 0.15 -0.25 -0.04 3.68 3.50 3dxfA1 PRO 195 HD3 -0.03 0.12 0.05 -0.04 3.65 3.75 3dxfA1 VAL 196 H -0.05 0.26 -0.34 -0.55 8.24 7.55 3dxfA1 VAL 196 HA -0.05 0.24 0.36 -0.75 4.13 3.93 3dxfA1 VAL 196 HB -0.07 -0.03 -0.01 -0.04 2.12 1.98 3dxfA1 VAL 196 HG13 -0.05 0.03 -0.00 -0.04 0.97 0.91 3dxfA1 VAL 196 HG23 -0.06 0.04 -0.16 -0.04 0.95 0.72 3dxfA1 VAL 197 H -0.09 0.44 -0.18 -0.55 8.24 7.86 3dxfA1 VAL 197 HA -0.02 0.03 0.43 -0.75 4.13 3.82 3dxfA1 VAL 197 HB -0.22 0.16 0.09 -0.04 2.12 2.11 3dxfA1 VAL 197 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 3dxfA1 VAL 197 HG23 -0.30 0.00 -0.07 -0.04 0.95 0.54 3dxfA1 LEU 198 H -0.02 0.38 -0.15 -0.55 8.37 8.03 3dxfA1 LEU 198 HA 0.12 0.02 0.37 -0.75 4.35 4.11 3dxfA1 LEU 198 HB2 0.05 -0.02 0.01 -0.04 1.64 1.65 3dxfA1 LEU 198 HB3 0.03 0.14 0.12 -0.04 1.64 1.89 3dxfA1 LEU 198 HG 0.10 0.04 -0.26 -0.04 1.64 1.47 3dxfA1 LEU 198 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.08 3dxfA1 LEU 198 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 3dxfA1 SER 199 H 0.01 0.51 -0.22 -0.55 8.46 8.22 3dxfA1 SER 199 HA 0.06 0.02 0.48 -0.75 4.49 4.30 3dxfA1 SER 199 HB2 -0.07 0.06 0.20 -0.04 3.95 4.11 3dxfA1 SER 199 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 3dxfA1 LEU 200 H -0.02 0.46 -0.20 -0.55 8.37 8.06 3dxfA1 LEU 200 HA 0.07 0.02 0.29 -0.75 4.35 3.97 3dxfA1 LEU 200 HB2 0.06 0.09 0.16 -0.04 1.64 1.91 3dxfA1 LEU 200 HB3 0.30 -0.02 -0.13 -0.04 1.64 1.75 3dxfA1 LEU 200 HG 0.13 -0.04 -0.06 -0.04 1.64 1.64 3dxfA1 LEU 200 HD13 -0.50 0.01 -0.06 -0.04 0.93 0.34 3dxfA1 LEU 200 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 3dxfA1 LEU 201 H 0.17 0.54 -0.29 -0.55 8.37 8.24 3dxfA1 LEU 201 HA 0.33 -0.03 0.22 -0.75 4.35 4.12 3dxfA1 LEU 201 HB2 0.19 0.08 0.12 -0.04 1.64 1.99 3dxfA1 LEU 201 HB3 0.23 -0.00 -0.17 -0.04 1.64 1.66 3dxfA1 LEU 201 HG -0.25 -0.03 -0.12 -0.04 1.64 1.19 3dxfA1 LEU 201 HD13 0.14 0.01 -0.16 -0.04 0.93 0.89 3dxfA1 LEU 201 HD23 -0.06 -0.02 -0.26 -0.04 0.89 0.51 3dxfA1 LYS 202 H 0.21 0.42 -0.32 -0.55 8.42 8.17 3dxfA1 LYS 202 HA 0.24 0.04 0.54 -0.75 4.32 4.39 3dxfA1 LYS 202 HB2 0.12 0.13 0.13 -0.04 1.87 2.21 3dxfA1 LYS 202 HB3 0.08 -0.08 0.02 -0.04 1.79 1.77 3dxfA1 LYS 202 HG2 0.03 -0.04 -0.00 -0.04 1.46 1.41 3dxfA1 LYS 202 HG3 0.22 0.09 -0.00 -0.04 1.46 1.73 3dxfA1 LYS 202 HD2 0.06 0.01 -0.07 -0.04 1.69 1.64 3dxfA1 LYS 202 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 3dxfA1 LYS 202 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.81 3dxfA1 LYS 202 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 3dxfA1 MET 203 H 0.15 0.38 -0.34 -0.55 8.47 8.11 3dxfA1 MET 203 HA 0.06 0.14 0.86 -0.75 4.52 4.82 3dxfA1 MET 203 HB2 0.29 0.07 0.11 -0.04 2.15 2.58 3dxfA1 MET 203 HB3 0.05 -0.13 0.13 -0.04 2.03 2.03 3dxfA1 MET 203 HG2 0.11 -0.01 -0.34 -0.04 2.63 2.35 3dxfA1 MET 203 HG3 0.12 -0.03 -0.05 -0.04 2.56 2.56 3dxfA1 MET 203 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.03 3dxfA1 PRO 204 HA -0.62 0.07 0.35 -0.51 4.44 3.73 3dxfA1 PRO 204 HB2 -0.56 0.03 -0.07 -0.04 2.28 1.64 3dxfA1 PRO 204 HB3 -1.50 0.05 0.01 -0.04 2.02 0.54 3dxfA1 PRO 204 HG2 0.02 -0.09 0.04 -0.04 2.03 1.96 3dxfA1 PRO 204 HG3 0.09 0.12 -0.01 -0.04 2.03 2.18 3dxfA1 PRO 204 HD2 0.05 0.19 -0.23 -0.04 3.68 3.65 3dxfA1 PRO 204 HD3 0.03 0.37 -0.45 -0.04 3.65 3.56 3dxfA1 GLU 205 H -0.07 0.19 -0.15 -0.55 8.60 8.02 3dxfA1 GLU 205 HA -0.06 0.09 0.41 -0.75 4.29 3.98 3dxfA1 GLU 205 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 3dxfA1 GLU 205 HB3 -0.00 0.03 0.09 -0.04 1.99 2.06 3dxfA1 GLU 205 HG2 -0.05 0.04 -0.22 -0.04 2.34 2.06 3dxfA1 GLU 205 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.25 3dxfA1 LYS 206 H -0.11 0.34 -0.45 -0.55 8.42 7.65 3dxfA1 LYS 206 HA -0.20 0.10 0.62 -0.75 4.32 4.09 3dxfA1 LYS 206 HB2 -0.44 0.25 0.11 -0.04 1.87 1.75 3dxfA1 LYS 206 HB3 -0.88 -0.05 -0.01 -0.04 1.79 0.80 3dxfA1 LYS 206 HG2 -0.13 -0.06 -0.06 -0.04 1.46 1.18 3dxfA1 LYS 206 HG3 -0.18 -0.01 -0.00 -0.04 1.46 1.23 3dxfA1 LYS 206 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.46 3dxfA1 LYS 206 HD3 -0.18 0.06 0.05 -0.04 1.68 1.58 3dxfA1 LYS 206 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3dxfA1 LYS 206 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.83 3dxfA1 TYR 207 H 0.01 0.31 -0.08 -0.55 8.29 7.97 3dxfA1 TYR 207 HA 0.04 0.12 0.63 -0.75 4.56 4.60 3dxfA1 TYR 207 HB2 0.10 0.09 0.02 -0.04 3.06 3.22 3dxfA1 TYR 207 HB3 0.09 -0.10 0.04 -0.04 2.98 2.97 3dxfA1 TYR 207 HD2 0.03 0.10 -0.06 -0.04 7.15 7.18 3dxfA1 TYR 207 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 3dxfA1 VAL 208 H 0.07 0.31 -0.02 -0.55 8.24 8.04 3dxfA1 VAL 208 HA 0.24 -0.05 0.30 -0.75 4.13 3.86 3dxfA1 VAL 208 HB 0.08 0.21 0.07 -0.04 2.12 2.44 3dxfA1 VAL 208 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 3dxfA1 VAL 208 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.91 3dxfA1 GLY 209 H 0.08 0.39 0.20 -0.55 8.43 8.56 3dxfA1 GLY 209 HA2 0.03 -0.00 0.43 -0.51 4.01 3.97 3dxfA1 GLY 209 HA3 0.04 0.11 0.68 -0.51 4.01 4.32 3dxfA1 GLN 210 H 0.09 0.30 -0.03 -0.55 8.47 8.29 3dxfA1 GLN 210 HA 0.05 0.06 0.38 -0.75 4.36 4.10 3dxfA1 GLN 210 HB2 0.13 0.27 0.13 -0.04 2.15 2.64 3dxfA1 GLN 210 HB3 0.09 -0.12 -0.06 -0.04 2.02 1.89 3dxfA1 GLN 210 HG2 0.06 -0.08 -0.10 -0.04 2.40 2.24 3dxfA1 GLN 210 HG3 0.07 0.17 -0.27 -0.04 2.39 2.32 3dxfA1 GLN 210 HE21 0.01 0.02 0.09 -0.04 6.97 7.05 3dxfA1 GLN 210 HE22 0.02 0.08 -0.03 -0.04 7.69 7.72 3dxfA1 ASN 211 H 0.04 0.19 0.12 -0.55 8.53 8.33 3dxfA1 ASN 211 HA 0.02 0.12 0.96 -0.75 4.76 5.10 3dxfA1 ASN 211 HB2 0.04 -0.00 0.19 -0.04 2.88 3.06 3dxfA1 ASN 211 HB3 0.03 -0.07 -0.05 -0.04 2.79 2.66 3dxfA1 ASN 211 HD21 0.04 0.02 -0.07 -0.04 7.03 6.97 3dxfA1 ASN 211 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 3dxfA1 ILE 212 H 0.01 0.84 0.15 -0.55 8.25 8.70 3dxfA1 ILE 212 HA 0.03 0.12 0.63 -0.75 4.18 4.21 3dxfA1 ILE 212 HB 0.00 0.07 0.17 -0.04 1.89 2.09 3dxfA1 ILE 212 HG12 0.07 -0.00 -0.12 -0.04 1.49 1.39 3dxfA1 ILE 212 HG13 0.06 -0.06 -0.27 -0.04 1.21 0.90 3dxfA1 ILE 212 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.65 3dxfA1 ILE 212 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 3dxfA1 GLY 213 H 0.02 0.23 0.21 -0.55 8.43 8.35 3dxfA1 GLY 213 HA2 0.01 0.04 0.81 -0.51 4.01 4.36 3dxfA1 GLY 213 HA3 0.02 0.44 0.60 -0.51 4.01 4.56 3dxfA1 LEU 214 H -0.01 0.87 0.33 -0.55 8.37 9.02 3dxfA1 LEU 214 HA -0.02 0.13 0.65 -0.75 4.35 4.36 3dxfA1 LEU 214 HB2 -0.03 -0.02 0.00 -0.04 1.64 1.56 3dxfA1 LEU 214 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.46 3dxfA1 LEU 214 HG -0.02 0.05 -0.15 -0.04 1.64 1.47 3dxfA1 LEU 214 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.69 3dxfA1 LEU 214 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.64 3dxfA1 SER 215 H -0.02 0.37 0.10 -0.55 8.46 8.36 3dxfA1 SER 215 HA -0.05 0.10 0.25 -0.75 4.49 4.04 3dxfA1 SER 215 HB2 -0.03 0.15 -0.22 -0.04 3.95 3.81 3dxfA1 SER 215 HB3 -0.02 -0.07 -0.37 -0.04 3.93 3.44 3dxfA1 THR 216 H 0.02 0.58 0.40 -0.55 8.28 8.73 3dxfA1 THR 216 HA 0.03 0.25 0.88 -0.75 4.39 4.79 3dxfA1 THR 216 HB 0.04 -0.03 -0.10 -0.04 4.32 4.19 3dxfA1 THR 216 HG23 0.24 0.13 0.08 -0.04 1.22 1.63 3dxfA1 CYS 217 H 0.03 0.23 0.26 -0.55 8.50 8.47 3dxfA1 CYS 217 HA -0.06 0.12 0.52 -0.75 4.58 4.40 3dxfA1 CYS 217 HB2 -0.23 0.04 0.05 -0.04 2.97 2.78 3dxfA1 CYS 217 HB3 0.06 0.17 -0.11 -0.04 2.97 3.04 3dxfA1 ARG 218 H -0.28 0.26 0.10 -0.55 8.46 7.99 3dxfA1 ARG 218 HA -0.04 0.36 0.45 -0.75 4.34 4.36 3dxfA1 ARG 218 HB2 -0.05 0.02 -0.50 -0.04 1.90 1.33 3dxfA1 ARG 218 HB3 -0.06 0.01 -0.26 -0.04 1.80 1.45 3dxfA1 ARG 218 HG2 -0.08 -0.14 -0.15 -0.04 1.67 1.27 3dxfA1 ARG 218 HG3 -0.07 0.01 -0.02 -0.04 1.67 1.54 3dxfA1 ARG 218 HD2 -0.05 -0.00 -0.10 -0.04 3.22 3.03 3dxfA1 ARG 218 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 3dxfA1 HIS 219 H 0.19 0.64 0.17 -0.55 8.41 8.86 3dxfA1 HIS 219 HA 0.06 0.18 0.90 -0.75 4.63 5.02 3dxfA1 HIS 219 HB2 0.06 0.02 -0.04 -0.04 3.26 3.27 3dxfA1 HIS 219 HB3 0.05 -0.04 -0.01 -0.04 3.20 3.16 3dxfA1 HIS 219 HD2 -0.28 -0.01 -0.17 -0.04 6.97 6.46 3dxfA1 HIS 219 HE1 -0.03 0.06 -0.02 -0.04 7.75 7.71 3dxfA1 THR 220 H 0.17 0.16 0.12 -0.55 8.28 8.18 3dxfA1 THR 220 HA 0.11 0.31 0.57 -0.75 4.39 4.62 3dxfA1 THR 220 HB 0.06 0.18 0.10 -0.04 4.32 4.62 3dxfA1 THR 220 HG23 0.06 0.04 -0.31 -0.04 1.22 0.97 3dxfA1 ALA 221 H 0.04 0.31 0.19 -0.55 8.40 8.40 3dxfA1 ALA 221 HA 0.04 0.09 0.45 -0.75 4.34 4.16 3dxfA1 ALA 221 HB3 -0.03 0.04 0.24 -0.04 1.41 1.62 3dxfA1 GLU 222 H 0.06 0.15 -0.17 -0.55 8.60 8.10 3dxfA1 GLU 222 HA 0.05 0.07 0.51 -0.75 4.29 4.16 3dxfA1 GLU 222 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 3dxfA1 GLU 222 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 3dxfA1 GLU 222 HG2 0.03 0.01 0.04 -0.04 2.34 2.39 3dxfA1 GLU 222 HG3 0.04 -0.00 0.08 -0.04 2.34 2.41 3dxfA1 GLU 223 H 0.09 0.06 -0.21 -0.55 8.60 8.00 3dxfA1 GLU 223 HA -0.01 0.10 0.52 -0.75 4.29 4.15 3dxfA1 GLU 223 HB2 0.15 0.02 0.14 -0.04 2.09 2.35 3dxfA1 GLU 223 HB3 -0.08 0.03 0.02 -0.04 1.99 1.92 3dxfA1 GLU 223 HG2 0.04 0.08 0.05 -0.04 2.34 2.47 3dxfA1 GLU 223 HG3 0.07 -0.07 0.06 -0.04 2.34 2.36 3dxfA1 TYR 224 H 0.26 0.55 -0.14 -0.55 8.29 8.42 3dxfA1 TYR 224 HA -0.09 -0.00 0.41 -0.75 4.56 4.13 3dxfA1 TYR 224 HB2 0.01 0.01 0.12 -0.04 3.06 3.15 3dxfA1 TYR 224 HB3 0.00 0.04 -0.10 -0.04 2.98 2.88 3dxfA1 TYR 224 HD2 0.06 0.08 -0.18 -0.04 7.15 7.07 3dxfA1 TYR 224 HE2 0.12 0.04 -0.06 -0.04 6.85 6.91 3dxfA1 ALA 225 H 0.11 0.58 -0.15 -0.55 8.40 8.39 3dxfA1 ALA 225 HA 0.04 0.01 0.35 -0.75 4.34 3.98 3dxfA1 ALA 225 HB3 0.04 0.09 -0.04 -0.04 1.41 1.45 3dxfA1 ALA 226 H -0.00 0.45 -0.16 -0.55 8.40 8.15 3dxfA1 ALA 226 HA -0.04 0.04 0.48 -0.75 4.34 4.07 3dxfA1 ALA 226 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 3dxfA1 LEU 227 H -0.10 0.57 -0.11 -0.55 8.37 8.19 3dxfA1 LEU 227 HA -0.05 0.06 0.53 -0.75 4.35 4.14 3dxfA1 LEU 227 HB2 -0.23 0.07 0.07 -0.04 1.64 1.51 3dxfA1 LEU 227 HB3 -0.07 -0.05 -0.04 -0.04 1.64 1.44 3dxfA1 LEU 227 HG -0.21 0.09 0.01 -0.04 1.64 1.49 3dxfA1 LEU 227 HD13 -0.56 -0.05 -0.11 -0.04 0.93 0.18 3dxfA1 LEU 227 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 3dxfA1 LEU 228 H -0.05 0.53 -0.17 -0.55 8.37 8.12 3dxfA1 LEU 228 HA -0.12 0.01 0.54 -0.75 4.35 4.02 3dxfA1 LEU 228 HB2 -0.05 0.12 0.19 -0.04 1.64 1.86 3dxfA1 LEU 228 HB3 -0.16 -0.00 -0.04 -0.04 1.64 1.40 3dxfA1 LEU 228 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 3dxfA1 LEU 228 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 3dxfA1 LEU 228 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.55 3dxfA1 THR 229 H -0.07 0.55 -0.06 -0.55 8.28 8.15 3dxfA1 THR 229 HA -0.09 0.37 0.49 -0.75 4.39 4.41 3dxfA1 THR 229 HB -0.08 0.16 0.18 -0.04 4.32 4.54 3dxfA1 THR 229 HG23 -0.07 -0.02 -0.18 -0.04 1.22 0.91 3dxfA1 LYS 230 H -0.10 0.29 -0.30 -0.55 8.42 7.76 3dxfA1 LYS 230 HA -0.15 0.04 0.24 -0.75 4.32 3.70 3dxfA1 LYS 230 HB2 -0.29 0.04 0.10 -0.04 1.87 1.68 3dxfA1 LYS 230 HB3 -0.31 -0.03 0.04 -0.04 1.79 1.45 3dxfA1 LYS 230 HG2 -0.10 0.50 0.18 -0.04 1.46 2.00 3dxfA1 LYS 230 HG3 -0.12 -0.09 0.01 -0.04 1.46 1.22 3dxfA1 LYS 230 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 3dxfA1 LYS 230 HD3 -0.11 0.02 -0.08 -0.04 1.68 1.47 3dxfA1 LYS 230 HE2 -0.07 0.06 0.04 -0.04 2.99 2.98 3dxfA1 LYS 230 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 3dxfA1 HIS 231 H -0.06 0.25 -0.29 -0.55 8.41 7.77 3dxfA1 HIS 231 HA -0.08 0.18 0.78 -0.75 4.63 4.76 3dxfA1 HIS 231 HB2 -0.13 0.01 0.04 -0.04 3.26 3.14 3dxfA1 HIS 231 HB3 -0.10 0.13 -0.14 -0.04 3.20 3.05 3dxfA1 HIS 231 HD2 -0.10 0.26 0.06 -0.04 6.97 7.15 3dxfA1 HIS 231 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.60 3dxfA1 THR 232 H -0.10 0.55 0.07 -0.55 8.28 8.25 3dxfA1 THR 232 HA -0.07 0.10 0.64 -0.75 4.39 4.30 3dxfA1 THR 232 HB -0.17 -0.03 0.08 -0.04 4.32 4.16 3dxfA1 THR 232 HG23 -0.55 -0.04 0.04 -0.04 1.22 0.63 3dxfA1 ARG 233 H -0.08 0.25 -0.33 -0.55 8.46 7.75 3dxfA1 ARG 233 HA -0.06 0.08 0.22 -0.75 4.34 3.84 3dxfA1 ARG 233 HB2 -0.04 0.04 -0.43 -0.04 1.90 1.42 3dxfA1 ARG 233 HB3 -0.02 0.03 0.15 -0.04 1.80 1.92 3dxfA1 ARG 233 HG2 -0.03 -0.06 0.08 -0.04 1.67 1.62 3dxfA1 ARG 233 HG3 -0.05 0.03 0.00 -0.04 1.67 1.62 3dxfA1 ARG 233 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 3dxfA1 ARG 233 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.10 3dxfA1 LYS 234 H -0.07 0.16 -0.27 -0.55 8.42 7.68 3dxfA1 LYS 234 HA 0.03 0.14 0.69 -0.75 4.32 4.43 3dxfA1 LYS 234 HB2 -0.12 -0.03 -0.14 -0.04 1.87 1.54 3dxfA1 LYS 234 HB3 0.11 -0.03 -0.19 -0.04 1.79 1.63 3dxfA1 LYS 234 HG2 0.15 -0.02 -0.04 -0.04 1.46 1.50 3dxfA1 LYS 234 HG3 0.02 0.17 -0.33 -0.04 1.46 1.28 3dxfA1 LYS 234 HD2 -0.08 0.04 -0.11 -0.04 1.69 1.50 3dxfA1 LYS 234 HD3 -0.17 -0.07 -0.13 -0.04 1.68 1.28 3dxfA1 LYS 234 HE2 0.14 -0.01 -0.05 -0.04 2.99 3.02 3dxfA1 LYS 234 HE3 0.04 0.05 -0.05 -0.04 2.99 2.99 3dxfA1 VAL 235 H 0.04 0.22 0.07 -0.55 8.24 8.02 3dxfA1 VAL 235 HA -0.09 0.04 0.43 -0.75 4.13 3.76 3dxfA1 VAL 235 HB -0.05 -0.03 0.24 -0.04 2.12 2.25 3dxfA1 VAL 235 HG13 -0.37 -0.01 -0.12 -0.04 0.97 0.44 3dxfA1 VAL 235 HG23 -0.01 0.03 0.06 -0.04 0.95 0.98 3dxfA1 VAL 236 H -0.12 0.21 0.22 -0.55 8.24 8.00 3dxfA1 VAL 236 HA 0.01 0.17 0.97 -0.75 4.13 4.53 3dxfA1 VAL 236 HB -0.04 0.08 0.17 -0.04 2.12 2.28 3dxfA1 VAL 236 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.73 3dxfA1 VAL 236 HG23 -0.07 0.08 -0.26 -0.04 0.95 0.65 3dxfA1 HIS 237 H 0.01 0.89 0.31 -0.55 8.41 9.07 3dxfA1 HIS 237 HA 0.03 0.10 0.83 -0.75 4.63 4.84 3dxfA1 HIS 237 HB2 0.03 -0.01 0.02 -0.04 3.26 3.26 3dxfA1 HIS 237 HB3 0.02 0.05 0.03 -0.04 3.20 3.25 3dxfA1 HIS 237 HD2 0.02 0.01 -0.09 -0.04 6.97 6.86 3dxfA1 HIS 237 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 3dxfA1 ASP 238 H 0.11 0.16 0.18 -0.55 8.40 8.30 3dxfA1 ASP 238 HA 0.06 0.07 0.72 -0.75 4.63 4.73 3dxfA1 ASP 238 HB2 0.05 0.04 0.08 -0.04 2.71 2.84 3dxfA1 ASP 238 HB3 0.05 0.06 0.17 -0.04 2.70 2.94 3dxfA1 ALA 239 H 0.04 0.63 0.35 -0.55 8.40 8.87 3dxfA1 ALA 239 HA 0.02 0.17 0.55 -0.75 4.34 4.33 3dxfA1 ALA 239 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 3dxfA1 LYS 240 H -0.00 -0.02 -0.16 -0.55 8.42 7.68 3dxfA1 LYS 240 HA -0.02 -0.04 0.27 -0.75 4.32 3.78 3dxfA1 LYS 240 HB2 -0.01 0.20 -0.13 -0.04 1.87 1.89 3dxfA1 LYS 240 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 3dxfA1 LYS 240 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.31 3dxfA1 LYS 240 HG3 0.01 0.07 -0.32 -0.04 1.46 1.18 3dxfA1 LYS 240 HD2 -0.00 0.06 -0.10 -0.04 1.69 1.61 3dxfA1 LYS 240 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.59 3dxfA1 LYS 240 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 3dxfA1 LYS 240 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3dxfA1 MET 241 H -0.06 -0.06 -0.10 -0.55 8.47 7.70 3dxfA1 MET 241 HA -0.08 0.14 0.49 -0.75 4.52 4.31 3dxfA1 MET 241 HB2 -0.11 0.03 -0.01 -0.04 2.15 2.02 3dxfA1 MET 241 HB3 -0.18 -0.15 -0.18 -0.04 2.03 1.48 3dxfA1 MET 241 HG2 -0.26 0.15 -0.10 -0.04 2.63 2.38 3dxfA1 MET 241 HG3 -0.19 0.03 0.02 -0.04 2.56 2.38 3dxfA1 MET 241 HE3 -1.04 -0.01 -0.08 -0.04 2.10 0.94 3dxfA1 THR 242 H -0.09 0.13 0.20 -0.55 8.28 7.97 3dxfA1 THR 242 HA -0.06 0.29 0.86 -0.75 4.39 4.72 3dxfA1 THR 242 HB -0.01 0.02 0.16 -0.04 4.32 4.45 3dxfA1 THR 242 HG23 -0.02 0.07 -0.05 -0.04 1.22 1.18 3dxfA1 PRO 243 HA 0.21 0.07 0.66 -0.51 4.44 4.86 3dxfA1 PRO 243 HB2 0.09 0.02 0.06 -0.04 2.28 2.41 3dxfA1 PRO 243 HB3 0.18 0.12 0.24 -0.04 2.02 2.53 3dxfA1 PRO 243 HG2 0.10 0.09 0.02 -0.04 2.03 2.21 3dxfA1 PRO 243 HG3 0.15 0.14 0.09 -0.04 2.03 2.37 3dxfA1 PRO 243 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 3dxfA1 PRO 243 HD3 -0.01 0.25 0.17 -0.04 3.65 4.03 3dxfA1 GLU 244 H 0.03 0.18 -0.14 -0.55 8.60 8.12 3dxfA1 GLU 244 HA 0.05 0.08 0.41 -0.75 4.29 4.07 3dxfA1 GLU 244 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 3dxfA1 GLU 244 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 3dxfA1 GLU 244 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.23 3dxfA1 GLU 244 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 3dxfA1 ASP 245 H -0.02 0.19 -0.38 -0.55 8.40 7.63 3dxfA1 ASP 245 HA -0.01 0.11 0.46 -0.75 4.63 4.44 3dxfA1 ASP 245 HB2 -0.15 0.13 0.14 -0.04 2.71 2.80 3dxfA1 ASP 245 HB3 -0.08 0.06 0.04 -0.04 2.70 2.68 3dxfA1 TYR 246 H 0.01 0.28 -0.10 -0.55 8.29 7.93 3dxfA1 TYR 246 HA 0.04 0.07 0.53 -0.75 4.56 4.45 3dxfA1 TYR 246 HB2 0.05 0.24 0.25 -0.04 3.06 3.56 3dxfA1 TYR 246 HB3 0.05 -0.04 0.04 -0.04 2.98 2.99 3dxfA1 TYR 246 HD2 0.07 -0.01 0.06 -0.04 7.15 7.23 3dxfA1 TYR 246 HE2 0.07 0.04 -0.05 -0.04 6.85 6.87 3dxfA1 GLU 247 H 0.13 0.31 -0.20 -0.55 8.60 8.29 3dxfA1 GLU 247 HA 0.04 -0.07 0.34 -0.75 4.29 3.85 3dxfA1 GLU 247 HB2 0.04 0.14 0.09 -0.04 2.09 2.32 3dxfA1 GLU 247 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 3dxfA1 GLU 247 HG2 0.05 -0.13 -0.06 -0.04 2.34 2.15 3dxfA1 GLU 247 HG3 0.09 0.08 0.03 -0.04 2.34 2.50 3dxfA1 LYS 248 H 0.03 0.38 -0.18 -0.55 8.42 8.11 3dxfA1 LYS 248 HA -0.01 0.05 0.55 -0.75 4.32 4.16 3dxfA1 LYS 248 HB2 0.01 0.07 0.19 -0.04 1.87 2.10 3dxfA1 LYS 248 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 3dxfA1 LYS 248 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3dxfA1 LYS 248 HG3 0.01 0.14 -0.00 -0.04 1.46 1.57 3dxfA1 LYS 248 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3dxfA1 LYS 248 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 3dxfA1 LYS 248 HE2 -0.00 -0.11 -0.19 -0.04 2.99 2.65 3dxfA1 LYS 248 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 3dxfA1 LEU 249 H 0.04 0.38 -0.17 -0.55 8.37 8.08 3dxfA1 LEU 249 HA 0.06 0.06 0.54 -0.75 4.35 4.25 3dxfA1 LEU 249 HB2 0.14 0.09 0.27 -0.04 1.64 2.10 3dxfA1 LEU 249 HB3 0.29 -0.14 0.01 -0.04 1.64 1.76 3dxfA1 LEU 249 HG 0.09 0.02 0.05 -0.04 1.64 1.75 3dxfA1 LEU 249 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 3dxfA1 LEU 249 HD23 0.26 0.00 0.04 -0.04 0.89 1.15 3dxfA1 GLY 250 H -0.02 0.55 0.08 -0.55 8.43 8.48 3dxfA1 GLY 250 HA2 -0.11 -0.10 0.35 -0.51 4.01 3.64 3dxfA1 GLY 250 HA3 -0.28 0.14 0.13 -0.51 4.01 3.50 3dxfA1 PHE 251 H -0.03 0.02 -0.20 -0.55 8.34 7.58 3dxfA1 PHE 251 HA 0.04 0.26 0.81 -0.75 4.62 4.97 3dxfA1 PHE 251 HB2 0.05 -0.05 0.04 -0.04 3.15 3.14 3dxfA1 PHE 251 HB3 0.03 0.05 0.18 -0.04 3.06 3.28 3dxfA1 PHE 251 HD2 0.03 -0.08 -0.01 -0.04 7.28 7.18 3dxfA1 PHE 251 HE2 0.02 -0.04 0.02 -0.04 7.38 7.35 3dxfA1 PHE 251 HZ 0.02 -0.03 0.02 -0.04 7.32 7.28 3dxfA1 PRO 252 HA 0.14 0.00 0.42 -0.51 4.44 4.49 3dxfA1 PRO 252 HB2 0.14 0.02 0.21 -0.04 2.28 2.60 3dxfA1 PRO 252 HB3 0.14 0.05 0.14 -0.04 2.02 2.31 3dxfA1 PRO 252 HG2 0.10 0.07 0.12 -0.04 2.03 2.28 3dxfA1 PRO 252 HG3 0.15 0.08 0.12 -0.04 2.03 2.33 3dxfA1 PRO 252 HD2 0.19 0.11 0.17 -0.04 3.68 4.11 3dxfA1 PRO 252 HD3 0.41 0.18 0.23 -0.04 3.65 4.43 3dxfA1 GLY 253 H 0.12 0.16 0.31 -0.55 8.43 8.48 3dxfA1 GLY 253 HA2 0.17 -0.07 0.37 -0.51 4.01 3.97 3dxfA1 GLY 253 HA3 0.35 0.17 0.44 -0.51 4.01 4.46 3dxfA1 ALA 254 H 0.07 0.64 0.01 -0.55 8.40 8.58 3dxfA1 ALA 254 HA -0.10 0.08 0.26 -0.75 4.34 3.83 3dxfA1 ALA 254 HB3 0.09 0.03 -0.04 -0.04 1.41 1.45 3dxfA1 ARG 255 H 0.02 0.15 -0.08 -0.55 8.46 8.00 3dxfA1 ARG 255 HA 0.03 0.12 0.49 -0.75 4.34 4.22 3dxfA1 ARG 255 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 3dxfA1 ARG 255 HB3 0.01 0.06 0.04 -0.04 1.80 1.87 3dxfA1 ARG 255 HG2 0.01 0.04 0.04 -0.04 1.67 1.73 3dxfA1 ARG 255 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 3dxfA1 ARG 255 HD2 0.00 0.02 0.02 -0.04 3.22 3.23 3dxfA1 ARG 255 HD3 -0.00 0.10 0.03 -0.04 3.22 3.31 3dxfA1 ASP 256 H 0.02 0.06 -0.28 -0.55 8.40 7.65 3dxfA1 ASP 256 HA 0.00 0.12 0.72 -0.75 4.63 4.73 3dxfA1 ASP 256 HB2 0.04 0.24 0.17 -0.04 2.71 3.13 3dxfA1 ASP 256 HB3 0.10 -0.14 0.07 -0.04 2.70 2.68 3dxfA1 LEU 257 H -0.09 0.54 -0.07 -0.55 8.37 8.20 3dxfA1 LEU 257 HA -0.03 0.01 0.49 -0.75 4.35 4.07 3dxfA1 LEU 257 HB2 -0.69 0.09 0.18 -0.04 1.64 1.18 3dxfA1 LEU 257 HB3 -0.60 0.01 0.02 -0.04 1.64 1.03 3dxfA1 LEU 257 HG -0.17 0.07 0.06 -0.04 1.64 1.56 3dxfA1 LEU 257 HD13 -0.35 0.01 -0.04 -0.04 0.93 0.51 3dxfA1 LEU 257 HD23 -0.16 -0.02 -0.00 -0.04 0.89 0.67 3dxfA1 ALA 258 H -0.06 0.72 0.09 -0.55 8.40 8.60 3dxfA1 ALA 258 HA 0.30 -0.01 0.56 -0.75 4.34 4.43 3dxfA1 ALA 258 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 3dxfA1 ASN 259 H 0.01 0.48 -0.22 -0.55 8.53 8.25 3dxfA1 ASN 259 HA -0.00 0.05 0.40 -0.75 4.76 4.45 3dxfA1 ASN 259 HB2 -0.06 0.11 0.21 -0.04 2.88 3.10 3dxfA1 ASN 259 HB3 -0.11 -0.17 -0.13 -0.04 2.79 2.34 3dxfA1 ASN 259 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.05 3dxfA1 ASN 259 HD22 0.01 -0.02 0.15 -0.04 7.74 7.83 3dxfA1 MET 260 H -0.11 0.47 -0.19 -0.55 8.47 8.09 3dxfA1 MET 260 HA -0.71 -0.04 0.52 -0.75 4.52 3.54 3dxfA1 MET 260 HB2 -0.21 -0.07 0.14 -0.04 2.15 1.97 3dxfA1 MET 260 HB3 -0.20 0.23 0.22 -0.04 2.03 2.24 3dxfA1 MET 260 HG2 -1.26 0.03 -0.26 -0.04 2.63 1.09 3dxfA1 MET 260 HG3 -1.02 -0.06 0.02 -0.04 2.56 1.46 3dxfA1 MET 260 HE3 -0.46 0.01 -0.05 -0.04 2.10 1.56 3dxfA1 PHE 261 H 0.07 0.53 -0.11 -0.55 8.34 8.27 3dxfA1 PHE 261 HA -0.05 0.03 0.57 -0.75 4.62 4.41 3dxfA1 PHE 261 HB2 0.10 0.06 0.21 -0.04 3.15 3.48 3dxfA1 PHE 261 HB3 0.09 0.16 0.07 -0.04 3.06 3.35 3dxfA1 PHE 261 HD2 0.21 0.09 -0.08 -0.04 7.28 7.46 3dxfA1 PHE 261 HE2 0.25 -0.01 -0.10 -0.04 7.38 7.48 3dxfA1 PHE 261 HZ -0.12 -0.00 -0.06 -0.04 7.32 7.10 3dxfA1 ARG 262 H 0.08 0.40 -0.07 -0.55 8.46 8.32 3dxfA1 ARG 262 HA 0.08 0.08 0.63 -0.75 4.34 4.37 3dxfA1 ARG 262 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 3dxfA1 ARG 262 HB3 0.04 0.02 0.02 -0.04 1.80 1.85 3dxfA1 ARG 262 HG2 0.06 -0.01 0.04 -0.04 1.67 1.73 3dxfA1 ARG 262 HG3 0.09 0.09 0.01 -0.04 1.67 1.81 3dxfA1 ARG 262 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 3dxfA1 ARG 262 HD3 0.03 0.06 -0.01 -0.04 3.22 3.26 3dxfA1 PHE 263 H -0.00 0.46 -0.22 -0.55 8.34 8.02 3dxfA1 PHE 263 HA -0.08 0.09 0.62 -0.75 4.62 4.50 3dxfA1 PHE 263 HB2 -0.28 -0.04 0.06 -0.04 3.15 2.85 3dxfA1 PHE 263 HB3 -0.49 0.14 0.17 -0.04 3.06 2.83 3dxfA1 PHE 263 HD2 -0.18 0.05 -0.06 -0.04 7.28 7.05 3dxfA1 PHE 263 HE2 0.08 0.02 -0.08 -0.04 7.38 7.36 3dxfA1 PHE 263 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 3dxfA1 TYR 264 H -0.06 0.39 -0.11 -0.55 8.29 7.96 3dxfA1 TYR 264 HA -0.19 0.02 0.46 -0.75 4.56 4.09 3dxfA1 TYR 264 HB2 0.02 0.12 0.20 -0.04 3.06 3.36 3dxfA1 TYR 264 HB3 -0.01 -0.00 0.04 -0.04 2.98 2.97 3dxfA1 TYR 264 HD2 -0.24 0.00 -0.02 -0.04 7.15 6.85 3dxfA1 TYR 264 HE2 -0.07 -0.04 -0.03 -0.04 6.85 6.67 3dxfA1 ALA 265 H 0.09 0.29 -0.36 -0.55 8.40 7.87 3dxfA1 ALA 265 HA 0.05 0.04 0.47 -0.75 4.34 4.15 3dxfA1 ALA 265 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 3dxfA1 LEU 266 H -0.10 0.28 -0.54 -0.55 8.37 7.46 3dxfA1 LEU 266 HA -0.05 0.06 0.54 -0.75 4.35 4.15 3dxfA1 LEU 266 HB2 -0.33 0.11 -0.06 -0.04 1.64 1.32 3dxfA1 LEU 266 HB3 -0.11 -0.04 0.10 -0.04 1.64 1.55 3dxfA1 LEU 266 HG -0.06 0.13 0.12 -0.04 1.64 1.80 3dxfA1 LEU 266 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 3dxfA1 LEU 266 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 3dxfA1 ARG 267 H -0.09 0.42 -0.62 -0.55 8.46 7.63 3dxfA1 ARG 267 HA -0.08 0.07 0.37 -0.75 4.34 3.95 3dxfA1 ARG 267 HB2 -0.05 0.14 0.03 -0.04 1.90 1.98 3dxfA1 ARG 267 HB3 -0.05 -0.06 0.12 -0.04 1.80 1.77 3dxfA1 ARG 267 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 3dxfA1 ARG 267 HG3 -0.03 0.12 -0.23 -0.04 1.67 1.49 3dxfA1 ARG 267 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.11 3dxfA1 ARG 267 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 3dxfA1 PRO 268 HA -0.20 0.09 0.14 -0.51 4.44 3.96 3dxfA1 PRO 268 HB2 0.09 -0.01 -0.14 -0.04 2.28 2.18 3dxfA1 PRO 268 HB3 -0.43 -0.00 -0.04 -0.04 2.02 1.51 3dxfA1 PRO 268 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.89 3dxfA1 PRO 268 HG3 0.19 -0.04 -0.02 -0.04 2.03 2.11 3dxfA1 PRO 268 HD2 -0.10 0.11 0.22 -0.04 3.68 3.88 3dxfA1 PRO 268 HD3 -0.17 0.17 0.21 -0.04 3.65 3.81 3dxfA1 ASP 269 H 0.04 0.07 0.07 -0.55 8.40 8.04 3dxfA1 ASP 269 HA 0.01 0.14 0.42 -0.75 4.63 4.44 3dxfA1 ASP 269 HB2 0.05 0.03 0.14 -0.04 2.71 2.88 3dxfA1 ASP 269 HB3 0.06 -0.06 0.21 -0.04 2.70 2.88 3dxfA1 ARG 270 H -0.01 0.52 0.27 -0.55 8.46 8.69 3dxfA1 ARG 270 HA 0.01 0.05 0.66 -0.75 4.34 4.31 3dxfA1 ARG 270 HB2 -0.03 -0.01 -0.01 -0.04 1.90 1.80 3dxfA1 ARG 270 HB3 -0.02 0.07 -0.38 -0.04 1.80 1.42 3dxfA1 ARG 270 HG2 0.01 -0.06 -0.60 -0.04 1.67 0.98 3dxfA1 ARG 270 HG3 -0.06 -0.08 -0.13 -0.04 1.67 1.35 3dxfA1 ARG 270 HD2 -0.02 0.27 -0.11 -0.04 3.22 3.32 3dxfA1 ARG 270 HD3 0.02 -0.06 -0.13 -0.04 3.22 3.01 3dxfA1 ASP 271 H 0.00 0.87 0.06 -0.55 8.40 8.79 3dxfA1 ASP 271 HA 0.00 0.11 0.57 -0.75 4.63 4.56 3dxfA1 ASP 271 HB2 0.02 0.05 0.02 -0.04 2.71 2.75 3dxfA1 ASP 271 HB3 0.01 0.03 0.21 -0.04 2.70 2.92 3dxfA1 ILE 272 H -0.00 0.24 0.09 -0.55 8.25 8.03 3dxfA1 ILE 272 HA -0.00 0.38 0.40 -0.75 4.18 4.20 3dxfA1 ILE 272 HB -0.00 -0.05 0.07 -0.04 1.89 1.88 3dxfA1 ILE 272 HG12 -0.01 -0.13 -0.53 -0.04 1.49 0.79 3dxfA1 ILE 272 HG13 -0.01 0.05 -0.17 -0.04 1.21 1.03 3dxfA1 ILE 272 HG23 0.01 0.02 -0.23 -0.04 0.93 0.69 3dxfA1 ILE 272 HD13 -0.03 0.02 -0.19 -0.04 0.88 0.64 3dxfA1 GLU 273 H 0.01 0.08 -0.03 -0.55 8.60 8.12 3dxfA1 GLU 273 HA 0.02 0.12 0.33 -0.75 4.29 4.00 3dxfA1 GLU 273 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 3dxfA1 GLU 273 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 3dxfA1 GLU 273 HG2 0.02 0.04 -0.22 -0.04 2.34 2.15 3dxfA1 GLU 273 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 3dxfA1 LEU 274 H 0.02 0.03 -0.36 -0.55 8.37 7.52 3dxfA1 LEU 274 HA 0.04 0.12 0.45 -0.75 4.35 4.21 3dxfA1 LEU 274 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 3dxfA1 LEU 274 HB3 0.02 0.09 -0.03 -0.04 1.64 1.68 3dxfA1 LEU 274 HG 0.08 0.00 -0.02 -0.04 1.64 1.67 3dxfA1 LEU 274 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 3dxfA1 LEU 274 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 3dxfA1 THR 275 H 0.00 0.51 -0.03 -0.55 8.28 8.21 3dxfA1 THR 275 HA -0.03 -0.01 0.42 -0.75 4.39 4.02 3dxfA1 THR 275 HB -0.01 0.27 0.30 -0.04 4.32 4.84 3dxfA1 THR 275 HG23 -0.03 -0.04 -0.11 -0.04 1.22 1.00 3dxfA1 LEU 276 H 0.01 0.63 -0.14 -0.55 8.37 8.32 3dxfA1 LEU 276 HA 0.01 0.21 0.34 -0.75 4.35 4.16 3dxfA1 LEU 276 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 3dxfA1 LEU 276 HB3 0.02 -0.00 0.03 -0.04 1.64 1.64 3dxfA1 LEU 276 HG 0.02 0.06 0.05 -0.04 1.64 1.73 3dxfA1 LEU 276 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 3dxfA1 LEU 276 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 3dxfA1 ARG 277 H 0.02 0.27 -0.34 -0.55 8.46 7.86 3dxfA1 ARG 277 HA 0.03 0.04 0.58 -0.75 4.34 4.23 3dxfA1 ARG 277 HB2 0.04 0.01 0.12 -0.04 1.90 2.04 3dxfA1 ARG 277 HB3 0.05 0.09 0.12 -0.04 1.80 2.02 3dxfA1 ARG 277 HG2 0.09 0.03 -0.12 -0.04 1.67 1.63 3dxfA1 ARG 277 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 3dxfA1 ARG 277 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.21 3dxfA1 ARG 277 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.18 3dxfA1 LEU 278 H -0.01 0.35 -0.27 -0.55 8.37 7.89 3dxfA1 LEU 278 HA -0.04 0.08 0.54 -0.75 4.35 4.17 3dxfA1 LEU 278 HB2 -0.07 0.03 0.15 -0.04 1.64 1.72 3dxfA1 LEU 278 HB3 -0.11 -0.06 0.08 -0.04 1.64 1.51 3dxfA1 LEU 278 HG -0.09 0.15 -0.01 -0.04 1.64 1.64 3dxfA1 LEU 278 HD13 -0.16 -0.04 -0.13 -0.04 0.93 0.56 3dxfA1 LEU 278 HD23 -0.56 0.00 -0.10 -0.04 0.89 0.19 3dxfA1 ASN 279 H -0.01 0.78 0.06 -0.55 8.53 8.82 3dxfA1 ASN 279 HA -0.00 0.21 0.49 -0.75 4.76 4.70 3dxfA1 ASN 279 HB2 -0.02 -0.04 -0.11 -0.04 2.88 2.66 3dxfA1 ASN 279 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.88 3dxfA1 ASN 279 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 3dxfA1 ASN 279 HD22 -0.02 0.56 0.15 -0.04 7.74 8.39 3dxfA1 PRO 280 HA 0.02 0.22 0.50 -0.51 4.44 4.68 3dxfA1 PRO 280 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.18 3dxfA1 PRO 280 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 3dxfA1 PRO 280 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 3dxfA1 PRO 280 HG3 0.02 0.20 0.01 -0.04 2.03 2.22 3dxfA1 PRO 280 HD2 0.01 0.00 0.05 -0.04 3.68 3.71 3dxfA1 PRO 280 HD3 0.01 0.29 -0.36 -0.04 3.65 3.54 3dxfA1 LYS 281 H 0.02 0.06 -0.37 -0.55 8.42 7.58 3dxfA1 LYS 281 HA 0.04 0.17 0.65 -0.75 4.32 4.42 3dxfA1 LYS 281 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.80 3dxfA1 LYS 281 HB3 0.04 -0.03 0.06 -0.04 1.79 1.81 3dxfA1 LYS 281 HG2 0.02 0.02 -0.05 -0.04 1.46 1.42 3dxfA1 LYS 281 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.33 3dxfA1 LYS 281 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 3dxfA1 LYS 281 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 3dxfA1 LYS 281 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3dxfA1 LYS 281 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3dxfA1 ALA 282 H 0.03 0.43 -0.31 -0.55 8.40 8.01 3dxfA1 ALA 282 HA 0.06 -0.10 0.44 -0.75 4.34 3.98 3dxfA1 ALA 282 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3dxfA1 LEU 283 H 0.14 -0.03 0.18 -0.55 8.37 8.12 3dxfA1 LEU 283 HA 0.14 0.17 0.51 -0.75 4.35 4.42 3dxfA1 LEU 283 HB2 0.39 -0.15 0.06 -0.04 1.64 1.91 3dxfA1 LEU 283 HB3 0.27 -0.08 -0.05 -0.04 1.64 1.73 3dxfA1 LEU 283 HG 0.19 0.04 0.05 -0.04 1.64 1.87 3dxfA1 LEU 283 HD13 0.30 0.00 -0.11 -0.04 0.93 1.08 3dxfA1 LEU 283 HD23 0.10 0.03 -0.10 -0.04 0.89 0.88 3dxfA1 THR 284 H 0.13 0.16 0.15 -0.55 8.28 8.17 3dxfA1 THR 284 HA 0.22 0.18 0.54 -0.75 4.39 4.57 3dxfA1 THR 284 HB 0.11 -0.09 0.13 -0.04 4.32 4.44 3dxfA1 THR 284 HG23 0.08 0.14 0.10 -0.04 1.22 1.49 3dxfA1 LEU 285 H 0.05 0.20 0.00 -0.55 8.37 8.08 3dxfA1 LEU 285 HA -1.25 0.08 0.40 -0.75 4.35 2.82 3dxfA1 LEU 285 HB2 -0.60 0.03 -0.02 -0.04 1.64 1.01 3dxfA1 LEU 285 HB3 -0.27 -0.01 0.02 -0.04 1.64 1.34 3dxfA1 LEU 285 HG -0.45 0.04 -0.31 -0.04 1.64 0.89 3dxfA1 LEU 285 HD13 -0.64 0.00 -0.06 -0.04 0.93 0.20 3dxfA1 LEU 285 HD23 -1.15 0.02 -0.11 -0.04 0.89 -0.39 3dxfA1 ASP 286 H -0.06 0.09 -0.15 -0.55 8.40 7.73 3dxfA1 ASP 286 HA -0.16 0.14 0.32 -0.75 4.63 4.18 3dxfA1 ASP 286 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 3dxfA1 ASP 286 HB3 0.01 -0.04 0.03 -0.04 2.70 2.67 3dxfA1 GLN 287 H 0.02 -0.00 -0.27 -0.55 8.47 7.67 3dxfA1 GLN 287 HA -0.02 0.15 0.47 -0.75 4.36 4.20 3dxfA1 GLN 287 HB2 0.11 -0.12 0.10 -0.04 2.15 2.20 3dxfA1 GLN 287 HB3 0.07 0.11 -0.01 -0.04 2.02 2.15 3dxfA1 GLN 287 HG2 0.04 0.10 0.02 -0.04 2.40 2.52 3dxfA1 GLN 287 HG3 0.04 -0.09 0.01 -0.04 2.39 2.31 3dxfA1 GLN 287 HE21 0.05 0.10 0.02 -0.04 6.97 7.10 3dxfA1 GLN 287 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3dxfA1 TRP 288 H 0.21 0.46 -0.30 -0.55 7.97 7.79 3dxfA1 TRP 288 HA 0.16 0.08 0.47 -0.75 4.62 4.57 3dxfA1 TRP 288 HB2 0.24 0.00 -0.01 -0.04 3.23 3.43 3dxfA1 TRP 288 HB3 -0.15 0.06 0.04 -0.04 3.23 3.14 3dxfA1 TRP 288 HD1 0.10 0.01 -0.00 -0.04 7.22 7.29 3dxfA1 TRP 288 HE1 -0.45 -0.03 -0.03 -0.04 10.20 9.65 3dxfA1 TRP 288 HE3 -0.06 0.10 -0.30 -0.04 7.59 7.28 3dxfA1 TRP 288 HZ2 -0.09 -0.01 -0.11 -0.04 7.44 7.19 3dxfA1 TRP 288 HZ3 0.36 0.07 -0.19 -0.04 7.13 7.32 3dxfA1 TRP 288 HH2 0.09 0.06 -0.22 -0.04 7.19 7.08 3dxfA1 LEU 289 H -0.02 0.58 -0.18 -0.55 8.37 8.20 3dxfA1 LEU 289 HA -0.19 0.03 0.28 -0.75 4.35 3.71 3dxfA1 LEU 289 HB2 -0.48 0.07 0.05 -0.04 1.64 1.24 3dxfA1 LEU 289 HB3 -0.28 0.03 -0.08 -0.04 1.64 1.27 3dxfA1 LEU 289 HG 0.14 -0.01 -0.06 -0.04 1.64 1.66 3dxfA1 LEU 289 HD13 -0.08 0.01 -0.32 -0.04 0.93 0.51 3dxfA1 LEU 289 HD23 0.18 -0.00 -0.10 -0.04 0.89 0.92 3dxfA1 GLU 290 H -0.41 0.28 -0.34 -0.55 8.60 7.59 3dxfA1 GLU 290 HA -0.05 0.11 0.52 -0.75 4.29 4.11 3dxfA1 GLU 290 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 3dxfA1 GLU 290 HB3 -0.11 0.05 0.17 -0.04 1.99 2.06 3dxfA1 GLU 290 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.10 3dxfA1 GLU 290 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 3dxfA1 GLN 291 H -0.17 0.38 -0.12 -0.55 8.47 8.01 3dxfA1 GLN 291 HA -0.21 0.08 0.45 -0.75 4.36 3.93 3dxfA1 GLN 291 HB2 -0.14 0.01 0.14 -0.04 2.15 2.11 3dxfA1 GLN 291 HB3 -0.41 -0.04 0.03 -0.04 2.02 1.56 3dxfA1 GLN 291 HG2 -0.06 0.03 0.06 -0.04 2.40 2.39 3dxfA1 GLN 291 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.28 3dxfA1 GLN 291 HE21 -0.09 -0.00 0.02 -0.04 6.97 6.85 3dxfA1 GLN 291 HE22 -0.14 -0.03 0.02 -0.04 7.69 7.50 3dxfA1 HIS 292 H -0.38 0.25 -0.46 -0.55 8.41 7.27 3dxfA1 HIS 292 HA -0.31 0.22 0.77 -0.75 4.63 4.55 3dxfA1 HIS 292 HB2 -1.87 0.14 -0.00 -0.04 3.26 1.48 3dxfA1 HIS 292 HB3 -0.82 -0.13 0.09 -0.04 3.20 2.30 3dxfA1 HIS 292 HD2 -0.75 0.04 -0.01 -0.04 6.97 6.21 3dxfA1 HIS 292 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3dxfA1 LYS 293 H -0.16 0.32 -0.24 -0.55 8.42 7.79 3dxfA1 LYS 293 HA 0.11 -0.09 0.73 -0.75 4.32 4.32 3dxfA1 LYS 293 HB2 -0.01 0.02 0.02 -0.04 1.87 1.86 3dxfA1 LYS 293 HB3 -0.03 0.11 0.08 -0.04 1.79 1.91 3dxfA1 LYS 293 HG2 -0.06 0.04 0.11 -0.04 1.46 1.51 3dxfA1 LYS 293 HG3 -0.02 -0.06 -0.04 -0.04 1.46 1.29 3dxfA1 LYS 293 HD2 0.04 0.36 0.17 -0.04 1.69 2.21 3dxfA1 LYS 293 HD3 0.04 -0.07 0.20 -0.04 1.68 1.80 3dxfA1 LYS 293 HE2 -0.02 0.04 0.10 -0.04 2.99 3.07 3dxfA1 LYS 293 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94 3dxfA1 GLY 294 H 0.13 0.06 0.07 -0.55 8.43 8.14 3dxfA1 GLY 294 HA2 0.02 0.08 0.34 -0.51 4.01 3.95 3dxfA1 GLY 294 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 3dxfA1 ASP 295 H 0.00 0.32 -0.36 -0.55 8.40 7.82 3dxfA1 ASP 295 HA -0.04 0.06 0.54 -0.75 4.63 4.43 3dxfA1 ASP 295 HB2 -0.14 0.16 0.08 -0.04 2.71 2.77 3dxfA1 ASP 295 HB3 -0.14 -0.09 0.02 -0.04 2.70 2.45 3dxfA1 PHE 296 H 0.24 -0.07 -0.21 -0.55 8.34 7.75 3dxfA1 PHE 296 HA 0.01 0.19 0.42 -0.75 4.62 4.49 3dxfA1 PHE 296 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.08 3dxfA1 PHE 296 HB3 -0.06 0.07 0.03 -0.04 3.06 3.06 3dxfA1 PHE 296 HD2 -0.02 0.03 0.03 -0.04 7.28 7.28 3dxfA1 PHE 296 HE2 0.14 0.10 -0.11 -0.04 7.38 7.46 3dxfA1 PHE 296 HZ 0.36 -0.10 -0.18 -0.04 7.32 7.36