============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 5 1.000 28.777 35.634 11.298 -99.200 -91.000 PHE 17 1.000 34.635 31.463 2.240 -99.200 -91.000 HIS 47 0.900 39.304 21.906 8.447 -99.200 -91.000 TYR 55 0.840 47.331 30.143 11.361 -99.200 -91.000 TYR 64 0.840 20.731 31.670 21.155 -99.200 -91.000 HIS 92 0.900 0.910 34.822 12.483 -99.200 -91.000 TYR 126 0.840 8.268 47.743 15.056 -99.200 -91.000 TRP 129 1.040 13.957 49.434 18.581 -99.200 -91.000 TRP6 129 1.020 11.767 50.267 18.402 -99.200 -91.000 PHE 140 1.000 22.489 48.155 12.185 -99.200 -91.000 TYR 156 0.840 29.883 47.122 -16.578 -99.200 -91.000 TRP 167 1.040 22.799 53.977 -2.152 -99.200 -91.000 TRP6 167 1.020 22.903 56.060 -1.032 -99.200 -91.000 HIS 172 0.900 15.312 42.643 0.623 -99.200 -91.000 PHE 177 1.000 11.120 54.349 -3.043 -99.200 -91.000 PHE 185 1.000 23.300 55.791 -14.140 -99.200 -91.000 TRP 191 1.040 16.399 56.148 -14.852 -99.200 -91.000 TRP6 191 1.020 17.572 55.310 -12.982 -99.200 -91.000 PHE 200 1.000 8.345 40.978 -10.539 -99.200 -91.000 PHE 214 1.000 28.126 31.901 -3.775 -99.200 -91.000 TYR 221 0.840 33.226 42.642 3.025 -99.200 -91.000 TYR 245 0.840 13.291 60.360 4.994 -99.200 -91.000 TYR 294 0.840 5.634 41.899 17.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x0iA1 MET 22 HA 0.02 -0.05 0.30 -0.75 4.52 4.04 2x0iA1 MET 22 HB2 0.02 0.05 0.12 -0.04 2.15 2.31 2x0iA1 MET 22 HB3 0.03 -0.03 0.22 -0.04 2.03 2.21 2x0iA1 MET 22 HG2 0.03 -0.02 -0.30 -0.04 2.63 2.30 2x0iA1 MET 22 HG3 0.02 0.02 0.00 -0.04 2.56 2.57 2x0iA1 MET 22 HE3 0.03 0.04 -0.03 -0.04 2.10 2.10 2x0iA1 LYS 23 H 0.02 0.16 0.21 -0.55 8.42 8.25 2x0iA1 LYS 23 HA 0.04 0.27 1.04 -0.75 4.32 4.91 2x0iA1 LYS 23 HB2 0.02 0.02 -0.05 -0.04 1.87 1.82 2x0iA1 LYS 23 HB3 0.02 -0.02 -0.09 -0.04 1.79 1.66 2x0iA1 LYS 23 HG2 0.03 -0.04 -0.36 -0.04 1.46 1.05 2x0iA1 LYS 23 HG3 0.04 -0.05 -0.13 -0.04 1.46 1.27 2x0iA1 LYS 23 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.52 2x0iA1 LYS 23 HD3 0.02 -0.13 -0.34 -0.04 1.68 1.18 2x0iA1 LYS 23 HE2 0.02 0.40 -0.28 -0.04 2.99 3.09 2x0iA1 LYS 23 HE3 0.02 -0.15 -0.16 -0.04 2.99 2.66 2x0iA1 LEU 24 H 0.08 0.65 0.35 -0.55 8.37 8.91 2x0iA1 LEU 24 HA -0.03 0.19 1.09 -0.75 4.35 4.84 2x0iA1 LEU 24 HB2 0.31 -0.03 0.15 -0.04 1.64 2.03 2x0iA1 LEU 24 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 2x0iA1 LEU 24 HG 0.09 0.03 -0.19 -0.04 1.64 1.54 2x0iA1 LEU 24 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.98 2x0iA1 LEU 24 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2x0iA1 GLY 25 H -0.18 0.61 0.42 -0.55 8.43 8.73 2x0iA1 GLY 25 HA2 0.06 0.18 1.01 -0.51 4.01 4.76 2x0iA1 GLY 25 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 2x0iA1 PHE 26 H 0.14 0.40 0.17 -0.55 8.34 8.50 2x0iA1 PHE 26 HA -0.02 0.22 1.03 -0.75 4.62 5.10 2x0iA1 PHE 26 HB2 -0.02 0.08 0.18 -0.04 3.15 3.35 2x0iA1 PHE 26 HB3 -0.01 0.00 -0.02 -0.04 3.06 2.98 2x0iA1 PHE 26 HD2 0.00 0.06 -0.14 -0.04 7.28 7.15 2x0iA1 PHE 26 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.18 2x0iA1 PHE 26 HZ 0.03 0.03 -0.16 -0.04 7.32 7.18 2x0iA1 VAL 27 H 0.00 0.45 0.09 -0.55 8.24 8.23 2x0iA1 VAL 27 HA -0.03 0.16 0.96 -0.75 4.13 4.46 2x0iA1 VAL 27 HB 0.03 -0.05 0.16 -0.04 2.12 2.22 2x0iA1 VAL 27 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 2x0iA1 VAL 27 HG23 0.01 0.02 -0.15 -0.04 0.95 0.80 2x0iA1 GLY 28 H -0.00 0.82 0.26 -0.55 8.43 8.95 2x0iA1 GLY 28 HA2 0.02 -0.10 0.47 -0.51 4.01 3.89 2x0iA1 GLY 28 HA3 0.03 0.03 0.80 -0.51 4.01 4.37 2x0iA1 ALA 29 H -0.00 0.11 0.03 -0.55 8.40 7.99 2x0iA1 ALA 29 HA -0.02 0.21 0.68 -0.75 4.34 4.45 2x0iA1 ALA 29 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33 2x0iA1 GLY 30 H 0.00 0.01 -0.40 -0.55 8.43 7.49 2x0iA1 GLY 30 HA2 -0.02 0.21 0.46 -0.51 4.01 4.15 2x0iA1 GLY 30 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2x0iA1 ARG 31 H -0.03 0.17 0.09 -0.55 8.46 8.13 2x0iA1 ARG 31 HA -0.06 0.17 0.26 -0.75 4.34 3.95 2x0iA1 ARG 31 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.84 2x0iA1 ARG 31 HB3 -0.09 0.05 -0.04 -0.04 1.80 1.68 2x0iA1 ARG 31 HG2 -0.06 0.07 -0.01 -0.04 1.67 1.63 2x0iA1 ARG 31 HG3 -0.04 -0.08 0.07 -0.04 1.67 1.58 2x0iA1 ARG 31 HD2 -0.07 0.03 -0.08 -0.04 3.22 3.05 2x0iA1 ARG 31 HD3 -0.04 0.06 -0.04 -0.04 3.22 3.16 2x0iA1 VAL 32 H -0.02 0.03 -0.17 -0.55 8.24 7.54 2x0iA1 VAL 32 HA -0.01 0.15 0.40 -0.75 4.13 3.92 2x0iA1 VAL 32 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 2x0iA1 VAL 32 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 2x0iA1 VAL 32 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.91 2x0iA1 GLY 33 H 0.02 -0.06 -0.29 -0.55 8.43 7.56 2x0iA1 GLY 33 HA2 0.16 0.08 0.36 -0.51 4.01 4.10 2x0iA1 GLY 33 HA3 0.07 0.34 0.22 -0.51 4.01 4.13 2x0iA1 SER 34 H -0.04 0.49 -0.42 -0.55 8.46 7.95 2x0iA1 SER 34 HA -0.16 0.07 0.26 -0.75 4.49 3.90 2x0iA1 SER 34 HB2 -0.09 -0.01 -0.02 -0.04 3.95 3.79 2x0iA1 SER 34 HB3 -0.07 0.08 -0.03 -0.04 3.93 3.87 2x0iA1 THR 35 H -0.02 0.41 -0.24 -0.55 8.28 7.88 2x0iA1 THR 35 HA 0.10 0.08 0.45 -0.75 4.39 4.26 2x0iA1 THR 35 HB 0.01 0.01 0.03 -0.04 4.32 4.33 2x0iA1 THR 35 HG23 0.22 -0.03 -0.08 -0.04 1.22 1.28 2x0iA1 SER 36 H 0.05 0.61 -0.27 -0.55 8.46 8.30 2x0iA1 SER 36 HA 0.13 -0.03 0.50 -0.75 4.49 4.33 2x0iA1 SER 36 HB2 0.18 0.20 0.19 -0.04 3.95 4.49 2x0iA1 SER 36 HB3 0.37 -0.03 -0.09 -0.04 3.93 4.15 2x0iA1 ALA 37 H -0.23 0.58 -0.14 -0.55 8.40 8.06 2x0iA1 ALA 37 HA -0.26 0.00 0.22 -0.75 4.34 3.54 2x0iA1 ALA 37 HB3 -1.03 0.02 -0.00 -0.04 1.41 0.36 2x0iA1 PHE 38 H 0.06 0.52 -0.26 -0.55 8.34 8.11 2x0iA1 PHE 38 HA -0.08 0.04 0.36 -0.75 4.62 4.19 2x0iA1 PHE 38 HB2 -0.06 0.01 0.07 -0.04 3.15 3.13 2x0iA1 PHE 38 HB3 -0.03 0.05 0.16 -0.04 3.06 3.19 2x0iA1 PHE 38 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.20 2x0iA1 PHE 38 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2x0iA1 PHE 38 HZ -0.03 0.01 -0.06 -0.04 7.32 7.20 2x0iA1 THR 39 H 0.07 0.57 -0.21 -0.55 8.28 8.16 2x0iA1 THR 39 HA -0.37 -0.01 0.19 -0.75 4.39 3.44 2x0iA1 THR 39 HB 0.03 0.13 0.12 -0.04 4.32 4.55 2x0iA1 THR 39 HG23 -0.30 -0.03 -0.18 -0.04 1.22 0.68 2x0iA1 CYS 40 H 0.03 0.55 -0.22 -0.55 8.50 8.31 2x0iA1 CYS 40 HA 0.11 -0.03 0.34 -0.75 4.58 4.25 2x0iA1 CYS 40 HB2 0.16 0.14 0.06 -0.04 2.97 3.29 2x0iA1 CYS 40 HB3 0.16 -0.03 -0.07 -0.04 2.97 3.00 2x0iA1 LEU 41 H -0.06 0.56 -0.18 -0.55 8.37 8.15 2x0iA1 LEU 41 HA -0.02 0.02 0.39 -0.75 4.35 3.99 2x0iA1 LEU 41 HB2 -0.02 -0.06 0.06 -0.04 1.64 1.58 2x0iA1 LEU 41 HB3 -0.09 0.15 0.18 -0.04 1.64 1.84 2x0iA1 LEU 41 HG -0.07 0.02 -0.21 -0.04 1.64 1.35 2x0iA1 LEU 41 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 2x0iA1 LEU 41 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.79 2x0iA1 LEU 42 H -0.27 0.40 -0.36 -0.55 8.37 7.60 2x0iA1 LEU 42 HA -0.19 0.05 0.34 -0.75 4.35 3.79 2x0iA1 LEU 42 HB2 -0.43 0.15 0.10 -0.04 1.64 1.43 2x0iA1 LEU 42 HB3 -0.30 -0.08 -0.01 -0.04 1.64 1.21 2x0iA1 LEU 42 HG -1.04 0.07 -0.10 -0.04 1.64 0.52 2x0iA1 LEU 42 HD13 -0.60 -0.05 -0.07 -0.04 0.93 0.17 2x0iA1 LEU 42 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.56 2x0iA1 ASN 43 H -0.12 0.27 -0.33 -0.55 8.53 7.80 2x0iA1 ASN 43 HA -0.06 0.19 0.97 -0.75 4.76 5.11 2x0iA1 ASN 43 HB2 -0.25 0.00 -0.05 -0.04 2.88 2.55 2x0iA1 ASN 43 HB3 0.01 -0.08 0.07 -0.04 2.79 2.75 2x0iA1 ASN 43 HD21 -0.42 -0.10 -0.10 -0.04 7.03 6.37 2x0iA1 ASN 43 HD22 -0.78 0.09 -0.09 -0.04 7.74 6.93 2x0iA1 LEU 44 H 0.01 0.54 0.13 -0.55 8.37 8.50 2x0iA1 LEU 44 HA 0.06 0.16 1.01 -0.75 4.35 4.83 2x0iA1 LEU 44 HB2 0.08 0.11 0.01 -0.04 1.64 1.80 2x0iA1 LEU 44 HB3 0.07 -0.02 -0.11 -0.04 1.64 1.53 2x0iA1 LEU 44 HG 0.24 -0.05 -0.29 -0.04 1.64 1.50 2x0iA1 LEU 44 HD13 0.13 -0.03 -0.14 -0.04 0.93 0.84 2x0iA1 LEU 44 HD23 0.09 0.03 -0.02 -0.04 0.89 0.95 2x0iA1 ASP 45 H 0.04 0.13 0.05 -0.55 8.40 8.07 2x0iA1 ASP 45 HA 0.02 0.16 0.61 -0.75 4.63 4.67 2x0iA1 ASP 45 HB2 0.03 -0.02 0.21 -0.04 2.71 2.89 2x0iA1 ASP 45 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 2x0iA1 VAL 46 H 0.03 0.42 0.03 -0.55 8.24 8.17 2x0iA1 VAL 46 HA 0.04 0.18 0.75 -0.75 4.13 4.34 2x0iA1 VAL 46 HB 0.06 0.03 -0.13 -0.04 2.12 2.03 2x0iA1 VAL 46 HG13 0.07 -0.03 -0.28 -0.04 0.97 0.69 2x0iA1 VAL 46 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 2x0iA1 ASP 47 H 0.04 0.56 0.33 -0.55 8.40 8.79 2x0iA1 ASP 47 HA 0.04 0.09 0.73 -0.75 4.63 4.73 2x0iA1 ASP 47 HB2 0.03 0.10 0.11 -0.04 2.71 2.91 2x0iA1 ASP 47 HB3 0.03 -0.10 0.06 -0.04 2.70 2.65 2x0iA1 GLU 48 H 0.04 0.44 0.33 -0.55 8.60 8.87 2x0iA1 GLU 48 HA 0.04 0.30 0.89 -0.75 4.29 4.76 2x0iA1 GLU 48 HB2 0.03 -0.02 -0.06 -0.04 2.09 2.00 2x0iA1 GLU 48 HB3 0.03 -0.05 0.08 -0.04 1.99 2.01 2x0iA1 GLU 48 HG2 0.04 -0.04 -0.20 -0.04 2.34 2.10 2x0iA1 GLU 48 HG3 0.03 0.20 0.09 -0.04 2.34 2.62 2x0iA1 ILE 49 H 0.04 0.78 0.37 -0.55 8.25 8.89 2x0iA1 ILE 49 HA 0.14 0.17 0.89 -0.75 4.18 4.63 2x0iA1 ILE 49 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 2x0iA1 ILE 49 HG12 0.15 -0.02 -0.01 -0.04 1.49 1.57 2x0iA1 ILE 49 HG13 0.06 -0.00 -0.41 -0.04 1.21 0.82 2x0iA1 ILE 49 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.67 2x0iA1 ILE 49 HD13 -0.00 -0.00 -0.14 -0.04 0.88 0.70 2x0iA1 ALA 50 H 0.17 0.67 0.35 -0.55 8.40 9.04 2x0iA1 ALA 50 HA 0.04 0.32 1.08 -0.75 4.34 5.02 2x0iA1 ALA 50 HB3 0.03 -0.03 -0.07 -0.04 1.41 1.30 2x0iA1 LEU 51 H 0.01 0.45 0.24 -0.55 8.37 8.52 2x0iA1 LEU 51 HA 0.08 0.27 1.04 -0.75 4.35 4.98 2x0iA1 LEU 51 HB2 -0.03 -0.01 0.19 -0.04 1.64 1.74 2x0iA1 LEU 51 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 2x0iA1 LEU 51 HG -0.03 -0.02 -0.56 -0.04 1.64 0.99 2x0iA1 LEU 51 HD13 -0.09 -0.00 -0.19 -0.04 0.93 0.61 2x0iA1 LEU 51 HD23 -0.20 0.01 -0.16 -0.04 0.89 0.49 2x0iA1 VAL 52 H -0.03 0.70 0.26 -0.55 8.24 8.61 2x0iA1 VAL 52 HA -0.12 0.28 0.79 -0.75 4.13 4.31 2x0iA1 VAL 52 HB -0.30 -0.05 0.02 -0.04 2.12 1.74 2x0iA1 VAL 52 HG13 -0.76 -0.04 -0.33 -0.04 0.97 -0.20 2x0iA1 VAL 52 HG23 -0.20 0.02 -0.32 -0.04 0.95 0.41 2x0iA1 ASP 53 H -0.09 0.55 0.30 -0.55 8.40 8.60 2x0iA1 ASP 53 HA -0.03 -0.02 0.55 -0.75 4.63 4.38 2x0iA1 ASP 53 HB2 -0.03 0.08 -0.31 -0.04 2.71 2.41 2x0iA1 ASP 53 HB3 -0.03 0.19 -0.11 -0.04 2.70 2.71 2x0iA1 ILE 54 H 0.02 0.14 0.14 -0.55 8.25 7.99 2x0iA1 ILE 54 HA 0.03 0.14 0.34 -0.75 4.18 3.93 2x0iA1 ILE 54 HB 0.02 -0.01 -0.09 -0.04 1.89 1.77 2x0iA1 ILE 54 HG12 0.07 0.06 0.06 -0.04 1.49 1.64 2x0iA1 ILE 54 HG13 0.04 -0.11 0.13 -0.04 1.21 1.23 2x0iA1 ILE 54 HG23 0.03 0.02 0.08 -0.04 0.93 1.02 2x0iA1 ILE 54 HD13 0.04 0.03 0.02 -0.04 0.88 0.91 2x0iA1 ALA 55 H 0.00 -0.01 -0.30 -0.55 8.40 7.54 2x0iA1 ALA 55 HA -0.00 0.13 0.68 -0.75 4.34 4.41 2x0iA1 ALA 55 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 2x0iA1 GLU 56 H -0.00 0.34 0.05 -0.55 8.60 8.44 2x0iA1 GLU 56 HA -0.01 0.16 0.12 -0.75 4.29 3.80 2x0iA1 GLU 56 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 2x0iA1 GLU 56 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 2x0iA1 GLU 56 HG2 -0.01 -0.09 -0.02 -0.04 2.34 2.18 2x0iA1 GLU 56 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 2x0iA1 ASP 57 H -0.01 0.13 -0.04 -0.55 8.40 7.93 2x0iA1 ASP 57 HA -0.01 0.11 0.33 -0.75 4.63 4.30 2x0iA1 ASP 57 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2x0iA1 ASP 57 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.68 2x0iA1 LEU 58 H -0.02 0.03 -0.35 -0.55 8.37 7.49 2x0iA1 LEU 58 HA -0.03 0.05 0.36 -0.75 4.35 3.99 2x0iA1 LEU 58 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.60 2x0iA1 LEU 58 HB3 -0.02 0.08 0.02 -0.04 1.64 1.68 2x0iA1 LEU 58 HG -0.03 0.07 -0.34 -0.04 1.64 1.30 2x0iA1 LEU 58 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 2x0iA1 LEU 58 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 2x0iA1 ALA 59 H -0.02 0.49 -0.28 -0.55 8.40 8.04 2x0iA1 ALA 59 HA -0.04 0.01 0.39 -0.75 4.34 3.95 2x0iA1 ALA 59 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2x0iA1 VAL 60 H -0.03 0.39 -0.18 -0.55 8.24 7.88 2x0iA1 VAL 60 HA -0.03 0.06 0.44 -0.75 4.13 3.84 2x0iA1 VAL 60 HB -0.02 0.05 0.18 -0.04 2.12 2.29 2x0iA1 VAL 60 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2x0iA1 VAL 60 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 2x0iA1 GLY 61 H -0.04 0.59 -0.04 -0.55 8.43 8.41 2x0iA1 GLY 61 HA2 -0.06 0.02 0.37 -0.51 4.01 3.83 2x0iA1 GLY 61 HA3 -0.05 0.05 0.28 -0.51 4.01 3.78 2x0iA1 GLU 62 H -0.06 0.49 -0.25 -0.55 8.60 8.23 2x0iA1 GLU 62 HA -0.09 0.01 0.44 -0.75 4.29 3.90 2x0iA1 GLU 62 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 2x0iA1 GLU 62 HB3 -0.09 -0.04 -0.03 -0.04 1.99 1.79 2x0iA1 GLU 62 HG2 -0.06 0.20 0.08 -0.04 2.34 2.53 2x0iA1 GLU 62 HG3 -0.06 0.04 0.05 -0.04 2.34 2.33 2x0iA1 ALA 63 H -0.06 0.37 -0.36 -0.55 8.40 7.80 2x0iA1 ALA 63 HA -0.07 0.02 0.21 -0.75 4.34 3.75 2x0iA1 ALA 63 HB3 -0.04 0.07 -0.06 -0.04 1.41 1.34 2x0iA1 MET 64 H -0.09 0.62 -0.01 -0.55 8.47 8.45 2x0iA1 MET 64 HA -0.15 0.04 0.41 -0.75 4.52 4.07 2x0iA1 MET 64 HB2 -0.15 0.05 0.15 -0.04 2.15 2.16 2x0iA1 MET 64 HB3 -0.21 -0.04 0.03 -0.04 2.03 1.77 2x0iA1 MET 64 HG2 -0.04 -0.00 0.06 -0.04 2.63 2.60 2x0iA1 MET 64 HG3 -0.06 0.20 -0.01 -0.04 2.56 2.66 2x0iA1 MET 64 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.97 2x0iA1 ASP 65 H -0.19 0.60 -0.17 -0.55 8.40 8.09 2x0iA1 ASP 65 HA -0.35 -0.02 0.39 -0.75 4.63 3.90 2x0iA1 ASP 65 HB2 -0.13 0.07 0.13 -0.04 2.71 2.74 2x0iA1 ASP 65 HB3 -0.13 0.07 0.09 -0.04 2.70 2.69 2x0iA1 LEU 66 H -0.11 0.66 -0.15 -0.55 8.37 8.22 2x0iA1 LEU 66 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2x0iA1 LEU 66 HB2 -0.06 0.14 0.08 -0.04 1.64 1.77 2x0iA1 LEU 66 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2x0iA1 LEU 66 HG -0.08 0.19 0.01 -0.04 1.64 1.72 2x0iA1 LEU 66 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.58 2x0iA1 LEU 66 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 2x0iA1 ALA 67 H -0.10 0.50 -0.25 -0.55 8.40 8.00 2x0iA1 ALA 67 HA -0.01 0.07 0.39 -0.75 4.34 4.03 2x0iA1 ALA 67 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2x0iA1 HIS 68 H -0.12 0.50 -0.01 -0.55 8.41 8.23 2x0iA1 HIS 68 HA -0.02 0.01 0.44 -0.75 4.63 4.30 2x0iA1 HIS 68 HB2 -0.02 0.07 0.10 -0.04 3.26 3.37 2x0iA1 HIS 68 HB3 -0.02 -0.05 0.02 -0.04 3.20 3.11 2x0iA1 HIS 68 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2x0iA1 HIS 68 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.58 2x0iA1 ALA 69 H 0.05 0.56 -0.23 -0.55 8.40 8.24 2x0iA1 ALA 69 HA 0.07 -0.05 0.40 -0.75 4.34 4.01 2x0iA1 ALA 69 HB3 0.17 0.02 0.10 -0.04 1.41 1.65 2x0iA1 ALA 70 H 0.01 0.69 -0.11 -0.55 8.40 8.45 2x0iA1 ALA 70 HA -0.05 -0.05 0.22 -0.75 4.34 3.71 2x0iA1 ALA 70 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 2x0iA1 ALA 71 H -0.09 0.50 -0.17 -0.55 8.40 8.09 2x0iA1 ALA 71 HA -0.59 0.13 0.38 -0.75 4.34 3.50 2x0iA1 ALA 71 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.36 2x0iA1 GLY 71 H -0.05 0.58 -0.32 -0.55 8.43 8.09 2x0iA1 GLY 71 HA2 -0.03 0.00 0.57 -0.51 4.01 4.05 2x0iA1 GLY 71 HA3 -0.02 0.00 0.35 -0.51 4.01 3.83 2x0iA1 ILE 72 H -0.08 0.61 -0.17 -0.55 8.25 8.06 2x0iA1 ILE 72 HA -0.03 0.14 0.74 -0.75 4.18 4.29 2x0iA1 ILE 72 HB -0.04 -0.02 0.21 -0.04 1.89 2.00 2x0iA1 ILE 72 HG12 -0.06 0.06 0.01 -0.04 1.49 1.46 2x0iA1 ILE 72 HG13 -0.06 -0.04 -0.01 -0.04 1.21 1.05 2x0iA1 ILE 72 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.78 2x0iA1 ILE 72 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.75 2x0iA1 ASP 73 H -0.09 0.31 -0.22 -0.55 8.40 7.85 2x0iA1 ASP 73 HA -0.04 0.08 0.30 -0.75 4.63 4.21 2x0iA1 ASP 73 HB2 0.05 0.09 -0.22 -0.04 2.71 2.58 2x0iA1 ASP 73 HB3 0.15 -0.06 0.15 -0.04 2.70 2.90 2x0iA1 LYS 74 H -0.14 0.21 -0.46 -0.55 8.42 7.48 2x0iA1 LYS 74 HA 0.06 0.09 0.83 -0.75 4.32 4.54 2x0iA1 LYS 74 HB2 -0.07 -0.00 0.04 -0.04 1.87 1.79 2x0iA1 LYS 74 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2x0iA1 LYS 74 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.37 2x0iA1 LYS 74 HG3 -0.03 0.08 -0.06 -0.04 1.46 1.41 2x0iA1 LYS 74 HD2 -0.04 0.13 0.08 -0.04 1.69 1.82 2x0iA1 LYS 74 HD3 -0.00 -0.06 0.07 -0.04 1.68 1.65 2x0iA1 LYS 74 HE2 -0.01 -0.11 -0.08 -0.04 2.99 2.75 2x0iA1 LYS 74 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2x0iA1 TYR 75 H 0.16 0.13 -0.00 -0.55 8.29 8.03 2x0iA1 TYR 75 HA 0.02 0.18 0.77 -0.75 4.56 4.77 2x0iA1 TYR 75 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 2x0iA1 TYR 75 HB3 0.01 -0.04 0.13 -0.04 2.98 3.05 2x0iA1 TYR 75 HD2 0.01 0.02 -0.21 -0.04 7.15 6.94 2x0iA1 TYR 75 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2x0iA1 PRO 76 HA 0.06 0.12 0.60 -0.51 4.44 4.71 2x0iA1 PRO 76 HB2 0.04 -0.04 -0.40 -0.04 2.28 1.84 2x0iA1 PRO 76 HB3 0.04 0.41 0.04 -0.04 2.02 2.46 2x0iA1 PRO 76 HG2 0.02 -0.06 -0.22 -0.04 2.03 1.72 2x0iA1 PRO 76 HG3 0.01 0.04 -0.11 -0.04 2.03 1.93 2x0iA1 PRO 76 HD2 -0.01 0.14 -0.18 -0.04 3.68 3.58 2x0iA1 PRO 76 HD3 0.02 0.04 -0.11 -0.04 3.65 3.55 2x0iA1 LYS 77 H 0.04 0.73 0.40 -0.55 8.42 9.04 2x0iA1 LYS 77 HA 0.04 0.06 0.70 -0.75 4.32 4.37 2x0iA1 LYS 77 HB2 0.03 0.04 0.17 -0.04 1.87 2.06 2x0iA1 LYS 77 HB3 0.03 -0.05 0.25 -0.04 1.79 1.99 2x0iA1 LYS 77 HG2 0.02 -0.04 -0.21 -0.04 1.46 1.20 2x0iA1 LYS 77 HG3 0.03 -0.00 0.01 -0.04 1.46 1.45 2x0iA1 LYS 77 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 2x0iA1 LYS 77 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2x0iA1 LYS 77 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.85 2x0iA1 LYS 77 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 2x0iA1 ILE 78 H 0.02 0.23 0.14 -0.55 8.25 8.09 2x0iA1 ILE 78 HA 0.01 0.34 1.10 -0.75 4.18 4.88 2x0iA1 ILE 78 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 2x0iA1 ILE 78 HG12 0.01 0.00 -0.30 -0.04 1.49 1.16 2x0iA1 ILE 78 HG13 0.01 0.14 -0.42 -0.04 1.21 0.90 2x0iA1 ILE 78 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 2x0iA1 ILE 78 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 2x0iA1 VAL 79 H 0.01 0.56 0.29 -0.55 8.24 8.54 2x0iA1 VAL 79 HA -0.00 0.14 0.93 -0.75 4.13 4.44 2x0iA1 VAL 79 HB 0.00 -0.06 -0.01 -0.04 2.12 2.00 2x0iA1 VAL 79 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2x0iA1 VAL 79 HG23 0.01 0.01 0.04 -0.04 0.95 0.98 2x0iA1 GLY 80 H -0.01 0.22 0.20 -0.55 8.43 8.29 2x0iA1 GLY 80 HA2 -0.02 0.16 0.91 -0.51 4.01 4.55 2x0iA1 GLY 80 HA3 -0.03 0.12 0.22 -0.51 4.01 3.81 2x0iA1 GLY 81 H -0.04 0.71 0.28 -0.55 8.43 8.83 2x0iA1 GLY 81 HA2 -0.02 0.09 0.40 -0.51 4.01 3.96 2x0iA1 GLY 81 HA3 -0.02 -0.03 0.50 -0.51 4.01 3.95 2x0iA1 ALA 84 H -0.02 0.08 0.21 -0.55 8.40 8.12 2x0iA1 ALA 84 HA -0.07 0.08 0.98 -0.75 4.34 4.58 2x0iA1 ALA 84 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2x0iA1 ASP 84 H -0.01 0.02 0.11 -0.55 8.40 7.97 2x0iA1 ASP 84 HA 0.10 0.17 0.72 -0.75 4.63 4.87 2x0iA1 ASP 84 HB2 0.02 0.01 0.15 -0.04 2.71 2.84 2x0iA1 ASP 84 HB3 0.05 -0.04 0.01 -0.04 2.70 2.68 2x0iA1 TYR 85 H 0.35 0.24 0.15 -0.55 8.29 8.48 2x0iA1 TYR 85 HA 0.01 0.05 0.19 -0.75 4.56 4.06 2x0iA1 TYR 85 HB2 0.00 0.04 0.06 -0.04 3.06 3.11 2x0iA1 TYR 85 HB3 -0.00 0.12 -0.08 -0.04 2.98 2.98 2x0iA1 TYR 85 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 2x0iA1 TYR 85 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 2x0iA1 SER 86 H 0.09 -0.00 -0.42 -0.55 8.46 7.59 2x0iA1 SER 86 HA 0.05 0.13 0.40 -0.75 4.49 4.32 2x0iA1 SER 86 HB2 0.03 0.08 -0.09 -0.04 3.95 3.93 2x0iA1 SER 86 HB3 0.04 0.05 0.06 -0.04 3.93 4.03 2x0iA1 LEU 87 H 0.00 0.33 -0.34 -0.55 8.37 7.81 2x0iA1 LEU 87 HA 0.01 0.06 0.22 -0.75 4.35 3.88 2x0iA1 LEU 87 HB2 -0.04 0.01 -0.17 -0.04 1.64 1.40 2x0iA1 LEU 87 HB3 -0.01 0.00 -0.11 -0.04 1.64 1.48 2x0iA1 LEU 87 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 2x0iA1 LEU 87 HD13 -0.03 -0.01 -0.29 -0.04 0.93 0.56 2x0iA1 LEU 87 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2x0iA1 LEU 88 H 0.02 0.46 -0.77 -0.55 8.37 7.53 2x0iA1 LEU 88 HA 0.01 0.04 0.31 -0.75 4.35 3.95 2x0iA1 LEU 88 HB2 0.05 0.17 -0.06 -0.04 1.64 1.76 2x0iA1 LEU 88 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.50 2x0iA1 LEU 88 HG -0.04 -0.03 -0.16 -0.04 1.64 1.37 2x0iA1 LEU 88 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.76 2x0iA1 LEU 88 HD23 -0.02 -0.01 -0.26 -0.04 0.89 0.57 2x0iA1 LYS 89 H 0.02 0.46 -0.13 -0.55 8.42 8.22 2x0iA1 LYS 89 HA 0.02 0.06 0.32 -0.75 4.32 3.95 2x0iA1 LYS 89 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 2x0iA1 LYS 89 HB3 0.01 -0.05 0.03 -0.04 1.79 1.75 2x0iA1 LYS 89 HG2 0.02 0.27 0.17 -0.04 1.46 1.87 2x0iA1 LYS 89 HG3 0.03 -0.04 0.17 -0.04 1.46 1.58 2x0iA1 LYS 89 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2x0iA1 LYS 89 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 2x0iA1 LYS 89 HE2 0.03 -0.14 0.10 -0.04 2.99 2.93 2x0iA1 LYS 89 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 2x0iA1 GLY 90 H 0.01 0.09 0.18 -0.55 8.43 8.16 2x0iA1 GLY 90 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 2x0iA1 GLY 90 HA3 0.01 0.14 0.59 -0.51 4.01 4.24 2x0iA1 SER 91 H 0.00 0.56 -0.14 -0.55 8.46 8.34 2x0iA1 SER 91 HA 0.00 0.00 0.22 -0.75 4.49 3.96 2x0iA1 SER 91 HB2 -0.02 -0.05 -0.05 -0.04 3.95 3.79 2x0iA1 SER 91 HB3 -0.04 0.01 -0.08 -0.04 3.93 3.78 2x0iA1 GLU 92 H -0.00 0.39 0.40 -0.55 8.60 8.84 2x0iA1 GLU 92 HA 0.00 0.13 0.70 -0.75 4.29 4.36 2x0iA1 GLU 92 HB2 0.01 0.01 0.24 -0.04 2.09 2.30 2x0iA1 GLU 92 HB3 0.00 0.02 0.26 -0.04 1.99 2.23 2x0iA1 GLU 92 HG2 0.01 -0.06 -0.14 -0.04 2.34 2.11 2x0iA1 GLU 92 HG3 0.01 0.03 0.15 -0.04 2.34 2.49 2x0iA1 ILE 93 H -0.04 0.23 0.15 -0.55 8.25 8.04 2x0iA1 ILE 93 HA -0.06 0.32 0.69 -0.75 4.18 4.38 2x0iA1 ILE 93 HB -0.02 0.10 -0.22 -0.04 1.89 1.71 2x0iA1 ILE 93 HG12 -0.13 -0.08 -0.19 -0.04 1.49 1.04 2x0iA1 ILE 93 HG13 -0.09 0.06 -0.12 -0.04 1.21 1.02 2x0iA1 ILE 93 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.70 2x0iA1 ILE 93 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 2x0iA1 ILE 94 H -0.14 0.55 0.24 -0.55 8.25 8.36 2x0iA1 ILE 94 HA -0.25 0.29 1.13 -0.75 4.18 4.59 2x0iA1 ILE 94 HB -0.09 0.08 0.09 -0.04 1.89 1.93 2x0iA1 ILE 94 HG12 -0.07 -0.09 -0.12 -0.04 1.49 1.16 2x0iA1 ILE 94 HG13 -0.07 -0.00 -0.53 -0.04 1.21 0.56 2x0iA1 ILE 94 HG23 -0.08 -0.06 -0.42 -0.04 0.93 0.34 2x0iA1 ILE 94 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 2x0iA1 VAL 95 H -0.55 0.67 0.34 -0.55 8.24 8.16 2x0iA1 VAL 95 HA -0.16 0.19 1.00 -0.75 4.13 4.41 2x0iA1 VAL 95 HB -0.39 0.02 0.19 -0.04 2.12 1.90 2x0iA1 VAL 95 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.71 2x0iA1 VAL 95 HG23 -0.20 0.01 -0.07 -0.04 0.95 0.65 2x0iA1 VAL 96 H -0.08 0.83 0.36 -0.55 8.24 8.80 2x0iA1 VAL 96 HA -0.00 0.15 0.95 -0.75 4.13 4.48 2x0iA1 VAL 96 HB -0.03 -0.03 0.26 -0.04 2.12 2.28 2x0iA1 VAL 96 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 2x0iA1 VAL 96 HG23 -0.03 0.05 -0.10 -0.04 0.95 0.82 2x0iA1 THR 97 H 0.04 0.75 0.41 -0.55 8.28 8.93 2x0iA1 THR 97 HA 0.02 0.04 0.89 -0.75 4.39 4.59 2x0iA1 THR 97 HB 0.03 -0.14 0.07 -0.04 4.32 4.24 2x0iA1 THR 97 HG23 0.05 0.01 -0.27 -0.04 1.22 0.96 2x0iA1 ALA 98 H 0.03 0.19 0.10 -0.55 8.40 8.17 2x0iA1 ALA 98 HA 0.03 -0.08 0.40 -0.75 4.34 3.94 2x0iA1 ALA 98 HB3 0.04 0.01 -0.09 -0.04 1.41 1.33 2x0iA1 GLY 99 H 0.02 0.15 0.22 -0.55 8.43 8.27 2x0iA1 GLY 99 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 2x0iA1 GLY 99 HA3 0.02 0.18 0.79 -0.51 4.01 4.50 2x0iA1 LEU 100 H 0.02 0.32 0.18 -0.55 8.37 8.34 2x0iA1 LEU 100 HA 0.01 0.08 0.76 -0.75 4.35 4.44 2x0iA1 LEU 100 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 2x0iA1 LEU 100 HB3 0.02 0.20 0.09 -0.04 1.64 1.91 2x0iA1 LEU 100 HG 0.02 -0.15 -0.64 -0.04 1.64 0.83 2x0iA1 LEU 100 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 2x0iA1 LEU 100 HD23 0.01 0.02 0.08 -0.04 0.89 0.96 2x0iA1 ALA 101 H 0.01 0.08 0.14 -0.55 8.40 8.09 2x0iA1 ALA 101 HA 0.02 0.16 0.76 -0.75 4.34 4.53 2x0iA1 ALA 101 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2x0iA1 ARG 102 H 0.01 0.23 0.16 -0.55 8.46 8.31 2x0iA1 ARG 102 HA 0.01 0.14 0.69 -0.75 4.34 4.43 2x0iA1 ARG 102 HB2 0.02 -0.03 -0.36 -0.04 1.90 1.48 2x0iA1 ARG 102 HB3 0.01 0.06 -0.08 -0.04 1.80 1.75 2x0iA1 ARG 102 HG2 0.01 0.24 -0.03 -0.04 1.67 1.85 2x0iA1 ARG 102 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 2x0iA1 ARG 102 HD2 0.02 -0.02 -0.09 -0.04 3.22 3.09 2x0iA1 ARG 102 HD3 0.02 -0.00 -0.08 -0.04 3.22 3.11 2x0iA1 LYS 103 H 0.01 0.18 -0.12 -0.55 8.42 7.94 2x0iA1 LYS 103 HA 0.00 0.08 0.22 -0.75 4.32 3.87 2x0iA1 LYS 103 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.64 2x0iA1 LYS 103 HB3 -0.00 -0.01 0.18 -0.04 1.79 1.91 2x0iA1 LYS 103 HG2 -0.00 -0.07 0.09 -0.04 1.46 1.43 2x0iA1 LYS 103 HG3 0.00 0.19 0.40 -0.04 1.46 2.01 2x0iA1 LYS 103 HD2 0.00 -0.09 0.03 -0.04 1.69 1.59 2x0iA1 LYS 103 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 2x0iA1 LYS 103 HE2 -0.00 0.09 -0.04 -0.04 2.99 2.99 2x0iA1 LYS 103 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2x0iA1 PRO 105 HA -0.00 0.03 0.25 -0.51 4.44 4.21 2x0iA1 PRO 105 HB2 0.00 0.02 0.21 -0.04 2.28 2.47 2x0iA1 PRO 105 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 2x0iA1 PRO 105 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2x0iA1 PRO 105 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 2x0iA1 PRO 105 HD2 0.00 0.05 -0.07 -0.04 3.68 3.63 2x0iA1 PRO 105 HD3 -0.00 0.16 0.13 -0.04 3.65 3.90 2x0iA1 GLY 106 H -0.00 0.07 -0.27 -0.55 8.43 7.68 2x0iA1 GLY 106 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 2x0iA1 GLY 106 HA3 0.00 0.04 0.52 -0.51 4.01 4.06 2x0iA1 MET 107 H 0.00 0.63 0.22 -0.55 8.47 8.77 2x0iA1 MET 107 HA 0.01 -0.15 0.33 -0.75 4.52 3.95 2x0iA1 MET 107 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 2x0iA1 MET 107 HB3 0.01 -0.09 0.01 -0.04 2.03 1.92 2x0iA1 MET 107 HG2 0.00 0.25 0.20 -0.04 2.63 3.05 2x0iA1 MET 107 HG3 0.01 -0.06 0.07 -0.04 2.56 2.54 2x0iA1 MET 107 HE3 0.00 -0.01 0.05 -0.04 2.10 2.10 2x0iA1 THR 108 H 0.01 0.03 0.11 -0.55 8.28 7.89 2x0iA1 THR 108 HA 0.01 0.11 0.13 -0.75 4.39 3.89 2x0iA1 THR 108 HB 0.02 0.09 0.11 -0.04 4.32 4.50 2x0iA1 THR 108 HG23 0.02 0.03 0.09 -0.04 1.22 1.32 2x0iA1 ARG 109 H 0.02 0.16 0.15 -0.55 8.46 8.23 2x0iA1 ARG 109 HA 0.02 0.15 0.58 -0.75 4.34 4.34 2x0iA1 ARG 109 HB2 0.02 -0.03 0.23 -0.04 1.90 2.09 2x0iA1 ARG 109 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 2x0iA1 ARG 109 HG2 0.01 0.00 0.06 -0.04 1.67 1.71 2x0iA1 ARG 109 HG3 0.01 0.06 0.08 -0.04 1.67 1.78 2x0iA1 ARG 109 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 2x0iA1 ARG 109 HD3 0.01 0.03 0.06 -0.04 3.22 3.27 2x0iA1 LEU 110 H 0.03 0.14 0.05 -0.55 8.37 8.05 2x0iA1 LEU 110 HA 0.03 0.07 0.36 -0.75 4.35 4.06 2x0iA1 LEU 110 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 2x0iA1 LEU 110 HB3 0.07 -0.03 0.04 -0.04 1.64 1.68 2x0iA1 LEU 110 HG 0.24 0.02 -0.13 -0.04 1.64 1.73 2x0iA1 LEU 110 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2x0iA1 LEU 110 HD23 0.09 0.02 -0.00 -0.04 0.89 0.96 2x0iA1 ASP 111 H 0.06 0.01 -0.54 -0.55 8.40 7.38 2x0iA1 ASP 111 HA 0.10 0.08 0.43 -0.75 4.63 4.49 2x0iA1 ASP 111 HB2 0.04 -0.13 0.05 -0.04 2.71 2.63 2x0iA1 ASP 111 HB3 0.04 0.14 -0.03 -0.04 2.70 2.81 2x0iA1 LEU 112 H 0.04 0.47 -0.07 -0.55 8.37 8.27 2x0iA1 LEU 112 HA 0.04 0.00 0.48 -0.75 4.35 4.12 2x0iA1 LEU 112 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 2x0iA1 LEU 112 HB3 0.03 0.04 0.08 -0.04 1.64 1.74 2x0iA1 LEU 112 HG 0.03 0.41 0.24 -0.04 1.64 2.27 2x0iA1 LEU 112 HD13 0.02 0.00 -0.25 -0.04 0.93 0.67 2x0iA1 LEU 112 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2x0iA1 ALA 113 H 0.04 0.35 -0.15 -0.55 8.40 8.09 2x0iA1 ALA 113 HA 0.00 0.02 0.38 -0.75 4.34 4.00 2x0iA1 ALA 113 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2x0iA1 HIS 114 H 0.09 0.57 -0.09 -0.55 8.41 8.43 2x0iA1 HIS 114 HA 0.05 0.07 0.51 -0.75 4.63 4.51 2x0iA1 HIS 114 HB2 0.03 0.10 0.19 -0.04 3.26 3.54 2x0iA1 HIS 114 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.15 2x0iA1 HIS 114 HD2 0.04 0.01 0.04 -0.04 6.97 7.02 2x0iA1 HIS 114 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 2x0iA1 LYS 115 H 0.12 0.52 -0.04 -0.55 8.42 8.46 2x0iA1 LYS 115 HA 0.07 0.01 0.38 -0.75 4.32 4.03 2x0iA1 LYS 115 HB2 0.05 0.03 0.23 -0.04 1.87 2.13 2x0iA1 LYS 115 HB3 0.04 -0.07 0.03 -0.04 1.79 1.75 2x0iA1 LYS 115 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 2x0iA1 LYS 115 HG3 0.06 0.24 0.10 -0.04 1.46 1.82 2x0iA1 LYS 115 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 2x0iA1 LYS 115 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2x0iA1 LYS 115 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2x0iA1 LYS 115 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2x0iA1 ASN 116 H 0.04 0.99 0.07 -0.55 8.53 9.09 2x0iA1 ASN 116 HA 0.03 -0.07 0.49 -0.75 4.76 4.46 2x0iA1 ASN 116 HB2 0.02 0.16 0.11 -0.04 2.88 3.14 2x0iA1 ASN 116 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.70 2x0iA1 ASN 116 HD21 0.02 0.31 0.21 -0.04 7.03 7.53 2x0iA1 ASN 116 HD22 0.02 0.25 0.10 -0.04 7.74 8.07 2x0iA1 ALA 117 H 0.04 0.65 -0.21 -0.55 8.40 8.33 2x0iA1 ALA 117 HA 0.01 -0.07 0.38 -0.75 4.34 3.91 2x0iA1 ALA 117 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 2x0iA1 GLY 118 H 0.07 0.50 -0.33 -0.55 8.43 8.13 2x0iA1 GLY 118 HA2 0.07 0.04 0.43 -0.51 4.01 4.04 2x0iA1 GLY 118 HA3 0.06 0.05 0.32 -0.51 4.01 3.92 2x0iA1 ILE 119 H 0.04 0.37 -0.07 -0.55 8.25 8.04 2x0iA1 ILE 119 HA 0.03 0.02 0.45 -0.75 4.18 3.92 2x0iA1 ILE 119 HB 0.03 0.10 0.14 -0.04 1.89 2.12 2x0iA1 ILE 119 HG12 0.03 -0.04 -0.00 -0.04 1.49 1.45 2x0iA1 ILE 119 HG13 0.03 0.24 0.08 -0.04 1.21 1.52 2x0iA1 ILE 119 HG23 0.04 -0.04 -0.16 -0.04 0.93 0.73 2x0iA1 ILE 119 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.77 2x0iA1 ILE 120 H 0.02 0.85 -0.02 -0.55 8.25 8.55 2x0iA1 ILE 120 HA 0.01 -0.04 0.43 -0.75 4.18 3.83 2x0iA1 ILE 120 HB -0.00 0.09 0.10 -0.04 1.89 2.03 2x0iA1 ILE 120 HG12 0.01 0.12 -0.01 -0.04 1.49 1.56 2x0iA1 ILE 120 HG13 0.00 -0.06 -0.09 -0.04 1.21 1.03 2x0iA1 ILE 120 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.67 2x0iA1 ILE 120 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2x0iA1 LYS 121 H 0.03 0.60 -0.07 -0.55 8.42 8.43 2x0iA1 LYS 121 HA 0.01 0.05 0.40 -0.75 4.32 4.03 2x0iA1 LYS 121 HB2 0.12 0.03 0.13 -0.04 1.87 2.10 2x0iA1 LYS 121 HB3 0.06 0.11 0.14 -0.04 1.79 2.06 2x0iA1 LYS 121 HG2 0.02 -0.03 -0.25 -0.04 1.46 1.16 2x0iA1 LYS 121 HG3 0.05 0.01 0.04 -0.04 1.46 1.52 2x0iA1 LYS 121 HD2 0.12 0.02 0.00 -0.04 1.69 1.80 2x0iA1 LYS 121 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 2x0iA1 LYS 121 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2x0iA1 LYS 121 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2x0iA1 ASP 122 H 0.01 0.35 -0.47 -0.55 8.40 7.74 2x0iA1 ASP 122 HA -0.04 0.01 0.31 -0.75 4.63 4.16 2x0iA1 ASP 122 HB2 0.00 0.28 0.18 -0.04 2.71 3.13 2x0iA1 ASP 122 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2x0iA1 ILE 123 H -0.01 0.45 -0.23 -0.55 8.25 7.91 2x0iA1 ILE 123 HA -0.11 -0.02 0.48 -0.75 4.18 3.78 2x0iA1 ILE 123 HB 0.02 0.14 0.18 -0.04 1.89 2.19 2x0iA1 ILE 123 HG12 0.18 -0.10 -0.03 -0.04 1.49 1.50 2x0iA1 ILE 123 HG13 0.05 0.18 0.00 -0.04 1.21 1.40 2x0iA1 ILE 123 HG23 0.10 -0.03 -0.18 -0.04 0.93 0.78 2x0iA1 ILE 123 HD13 0.07 -0.05 -0.12 -0.04 0.88 0.74 2x0iA1 ALA 124 H -0.02 0.61 -0.02 -0.55 8.40 8.42 2x0iA1 ALA 124 HA -0.03 -0.03 0.29 -0.75 4.34 3.82 2x0iA1 ALA 124 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.37 2x0iA1 LYS 125 H -0.06 0.41 -0.31 -0.55 8.42 7.91 2x0iA1 LYS 125 HA -0.06 0.05 0.38 -0.75 4.32 3.95 2x0iA1 LYS 125 HB2 -0.08 0.08 0.09 -0.04 1.87 1.91 2x0iA1 LYS 125 HB3 -0.06 -0.07 0.04 -0.04 1.79 1.66 2x0iA1 LYS 125 HG2 -0.04 0.28 0.09 -0.04 1.46 1.76 2x0iA1 LYS 125 HG3 -0.04 -0.08 0.02 -0.04 1.46 1.32 2x0iA1 LYS 125 HD2 -0.04 -0.09 0.06 -0.04 1.69 1.57 2x0iA1 LYS 125 HD3 -0.05 0.06 0.02 -0.04 1.68 1.67 2x0iA1 LYS 125 HE2 -0.03 0.01 0.07 -0.04 2.99 3.00 2x0iA1 LYS 125 HE3 -0.03 -0.11 0.03 -0.04 2.99 2.84 2x0iA1 LYS 126 H -0.16 0.36 -0.21 -0.55 8.42 7.86 2x0iA1 LYS 126 HA -0.15 0.01 0.38 -0.75 4.32 3.81 2x0iA1 LYS 126 HB2 -0.63 0.09 0.18 -0.04 1.87 1.46 2x0iA1 LYS 126 HB3 -0.73 -0.13 -0.01 -0.04 1.79 0.87 2x0iA1 LYS 126 HG2 -0.32 -0.05 0.02 -0.04 1.46 1.08 2x0iA1 LYS 126 HG3 -0.31 0.15 0.08 -0.04 1.46 1.34 2x0iA1 LYS 126 HD2 -1.38 -0.03 0.00 -0.04 1.69 0.25 2x0iA1 LYS 126 HD3 -0.78 -0.11 0.02 -0.04 1.68 0.76 2x0iA1 LYS 126 HE2 -0.18 -0.02 0.01 -0.04 2.99 2.76 2x0iA1 LYS 126 HE3 -0.22 0.15 0.00 -0.04 2.99 2.88 2x0iA1 ILE 127 H -0.04 0.70 -0.10 -0.55 8.25 8.25 2x0iA1 ILE 127 HA 0.07 -0.06 0.28 -0.75 4.18 3.72 2x0iA1 ILE 127 HB -0.00 0.12 0.02 -0.04 1.89 1.99 2x0iA1 ILE 127 HG12 0.10 -0.07 -0.10 -0.04 1.49 1.38 2x0iA1 ILE 127 HG13 0.09 0.06 -0.12 -0.04 1.21 1.21 2x0iA1 ILE 127 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 2x0iA1 ILE 127 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.68 2x0iA1 VAL 128 H -0.03 0.44 -0.43 -0.55 8.24 7.67 2x0iA1 VAL 128 HA -0.01 0.13 0.41 -0.75 4.13 3.90 2x0iA1 VAL 128 HB -0.04 0.14 0.16 -0.04 2.12 2.34 2x0iA1 VAL 128 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.82 2x0iA1 VAL 128 HG23 -0.03 0.02 0.04 -0.04 0.95 0.93 2x0iA1 GLU 129 H -0.03 0.46 -0.07 -0.55 8.60 8.41 2x0iA1 GLU 129 HA -0.01 0.15 0.73 -0.75 4.29 4.41 2x0iA1 GLU 129 HB2 -0.02 -0.06 0.18 -0.04 2.09 2.16 2x0iA1 GLU 129 HB3 -0.03 -0.00 0.09 -0.04 1.99 2.01 2x0iA1 GLU 129 HG2 -0.05 0.17 0.08 -0.04 2.34 2.50 2x0iA1 GLU 129 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2x0iA1 ASN 130 H 0.01 0.14 -0.90 -0.55 8.53 7.24 2x0iA1 ASN 130 HA 0.02 0.06 0.62 -0.75 4.76 4.71 2x0iA1 ASN 130 HB2 0.06 0.26 -0.17 -0.04 2.88 2.99 2x0iA1 ASN 130 HB3 0.06 -0.04 -0.21 -0.04 2.79 2.57 2x0iA1 ASN 130 HD21 0.05 -0.18 -0.11 -0.04 7.03 6.75 2x0iA1 ASN 130 HD22 0.02 0.26 -0.26 -0.04 7.74 7.72 2x0iA1 ALA 131 H 0.02 0.52 -0.10 -0.55 8.40 8.29 2x0iA1 ALA 131 HA 0.01 0.07 0.80 -0.75 4.34 4.46 2x0iA1 ALA 131 HB3 0.01 0.01 -0.11 -0.04 1.41 1.29 2x0iA1 PRO 132 HA -0.00 0.09 0.46 -0.51 4.44 4.47 2x0iA1 PRO 132 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 2x0iA1 PRO 132 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2x0iA1 PRO 132 HG2 0.00 -0.02 0.02 -0.04 2.03 1.99 2x0iA1 PRO 132 HG3 -0.00 0.21 0.09 -0.04 2.03 2.29 2x0iA1 PRO 132 HD2 0.01 0.07 0.02 -0.04 3.68 3.74 2x0iA1 PRO 132 HD3 0.01 0.02 -0.71 -0.04 3.65 2.93 2x0iA1 GLU 132 H 0.00 0.04 -0.29 -0.55 8.60 7.81 2x0iA1 GLU 132 HA 0.01 0.17 0.52 -0.75 4.29 4.23 2x0iA1 GLU 132 HB2 0.01 -0.00 0.04 -0.04 2.09 2.09 2x0iA1 GLU 132 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2x0iA1 GLU 132 HG2 0.01 0.04 -0.12 -0.04 2.34 2.23 2x0iA1 GLU 132 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.20 2x0iA1 SER 133 H -0.00 0.37 -0.38 -0.55 8.46 7.90 2x0iA1 SER 133 HA -0.01 0.20 0.42 -0.75 4.49 4.35 2x0iA1 SER 133 HB2 -0.03 -0.06 -0.10 -0.04 3.95 3.72 2x0iA1 SER 133 HB3 -0.03 -0.10 -0.25 -0.04 3.93 3.51 2x0iA1 LYS 134 H -0.01 0.48 0.31 -0.55 8.42 8.64 2x0iA1 LYS 134 HA -0.02 0.18 0.79 -0.75 4.32 4.52 2x0iA1 LYS 134 HB2 0.00 0.05 0.28 -0.04 1.87 2.17 2x0iA1 LYS 134 HB3 -0.02 -0.11 -0.01 -0.04 1.79 1.61 2x0iA1 LYS 134 HG2 0.12 -0.04 0.04 -0.04 1.46 1.54 2x0iA1 LYS 134 HG3 0.18 -0.02 0.12 -0.04 1.46 1.70 2x0iA1 LYS 134 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 2x0iA1 LYS 134 HD3 0.03 0.14 0.20 -0.04 1.68 2.01 2x0iA1 LYS 134 HE2 0.07 -0.08 -0.29 -0.04 2.99 2.65 2x0iA1 LYS 134 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.91 2x0iA1 ILE 135 H -0.21 0.80 0.37 -0.55 8.25 8.66 2x0iA1 ILE 135 HA -0.17 0.14 1.15 -0.75 4.18 4.55 2x0iA1 ILE 135 HB -0.13 -0.03 0.20 -0.04 1.89 1.88 2x0iA1 ILE 135 HG12 -0.07 0.02 -0.24 -0.04 1.49 1.15 2x0iA1 ILE 135 HG13 -0.06 0.23 -0.15 -0.04 1.21 1.19 2x0iA1 ILE 135 HG23 -0.10 -0.04 -0.17 -0.04 0.93 0.58 2x0iA1 ILE 135 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 2x0iA1 LEU 136 H -0.23 0.65 0.26 -0.55 8.37 8.51 2x0iA1 LEU 136 HA -0.45 0.26 0.93 -0.75 4.35 4.34 2x0iA1 LEU 136 HB2 -0.21 0.04 -0.08 -0.04 1.64 1.35 2x0iA1 LEU 136 HB3 -0.15 -0.07 0.13 -0.04 1.64 1.51 2x0iA1 LEU 136 HG -0.07 -0.05 -0.24 -0.04 1.64 1.24 2x0iA1 LEU 136 HD13 0.01 0.03 -0.18 -0.04 0.93 0.75 2x0iA1 LEU 136 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 2x0iA1 VAL 137 H -0.16 0.75 0.43 -0.55 8.24 8.72 2x0iA1 VAL 137 HA -0.06 0.11 0.82 -0.75 4.13 4.25 2x0iA1 VAL 137 HB -0.04 -0.05 0.03 -0.04 2.12 2.02 2x0iA1 VAL 137 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 2x0iA1 VAL 137 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.80 2x0iA1 VAL 138 H -0.02 0.37 0.40 -0.55 8.24 8.44 2x0iA1 VAL 138 HA -0.02 0.17 1.00 -0.75 4.13 4.53 2x0iA1 VAL 138 HB 0.01 0.05 0.02 -0.04 2.12 2.15 2x0iA1 VAL 138 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2x0iA1 VAL 138 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 2x0iA1 THR 139 H 0.00 0.17 0.24 -0.55 8.28 8.15 2x0iA1 THR 139 HA 0.02 -0.01 0.34 -0.75 4.39 3.99 2x0iA1 THR 139 HB 0.01 -0.05 -0.07 -0.04 4.32 4.17 2x0iA1 THR 139 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 2x0iA1 ASN 140 H 0.03 0.10 0.17 -0.55 8.53 8.28 2x0iA1 ASN 140 HA 0.05 -0.11 0.60 -0.75 4.76 4.55 2x0iA1 ASN 140 HB2 0.04 0.02 0.20 -0.04 2.88 3.10 2x0iA1 ASN 140 HB3 0.04 0.04 0.06 -0.04 2.79 2.89 2x0iA1 ASN 140 HD21 0.15 -0.00 0.05 -0.04 7.03 7.19 2x0iA1 ASN 140 HD22 0.07 0.00 0.07 -0.04 7.74 7.84 2x0iA1 PRO 141 HA 0.06 0.02 0.41 -0.51 4.44 4.42 2x0iA1 PRO 141 HB2 0.02 -0.09 0.17 -0.04 2.28 2.33 2x0iA1 PRO 141 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2x0iA1 PRO 141 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2x0iA1 PRO 141 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2x0iA1 PRO 141 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 2x0iA1 PRO 141 HD3 0.02 0.22 0.50 -0.04 3.65 4.35 2x0iA1 MET 142 H 0.10 0.16 0.13 -0.55 8.47 8.32 2x0iA1 MET 142 HA 0.03 0.31 0.11 -0.75 4.52 4.22 2x0iA1 MET 142 HB2 0.04 0.18 0.01 -0.04 2.15 2.34 2x0iA1 MET 142 HB3 0.05 -0.16 0.09 -0.04 2.03 1.97 2x0iA1 MET 142 HG2 -0.01 -0.05 -0.27 -0.04 2.63 2.26 2x0iA1 MET 142 HG3 -0.05 0.32 -0.01 -0.04 2.56 2.78 2x0iA1 MET 142 HE3 -0.08 -0.01 -0.20 -0.04 2.10 1.77 2x0iA1 ASP 143 H 0.07 0.07 -0.08 -0.55 8.40 7.91 2x0iA1 ASP 143 HA 0.04 0.02 0.23 -0.75 4.63 4.16 2x0iA1 ASP 143 HB2 0.04 -0.02 0.01 -0.04 2.71 2.70 2x0iA1 ASP 143 HB3 0.03 0.26 -0.07 -0.04 2.70 2.88 2x0iA1 VAL 144 H 0.03 0.28 -0.34 -0.55 8.24 7.67 2x0iA1 VAL 144 HA 0.02 0.08 0.49 -0.75 4.13 3.98 2x0iA1 VAL 144 HB 0.00 0.12 0.13 -0.04 2.12 2.33 2x0iA1 VAL 144 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2x0iA1 VAL 144 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 2x0iA1 MET 145 H 0.02 0.46 -0.08 -0.55 8.47 8.32 2x0iA1 MET 145 HA -0.02 0.06 0.37 -0.75 4.52 4.17 2x0iA1 MET 145 HB2 0.01 0.09 -0.09 -0.04 2.15 2.12 2x0iA1 MET 145 HB3 -0.00 -0.05 -0.09 -0.04 2.03 1.85 2x0iA1 MET 145 HG2 0.01 0.01 -0.30 -0.04 2.63 2.31 2x0iA1 MET 145 HG3 0.01 0.04 -0.44 -0.04 2.56 2.12 2x0iA1 MET 145 HE3 0.00 0.05 -0.08 -0.04 2.10 2.03 2x0iA1 THR 146 H 0.03 0.79 -0.17 -0.55 8.28 8.38 2x0iA1 THR 146 HA 0.01 0.03 0.28 -0.75 4.39 3.96 2x0iA1 THR 146 HB 0.06 0.04 -0.12 -0.04 4.32 4.26 2x0iA1 THR 146 HG23 0.03 0.04 -0.29 -0.04 1.22 0.96 2x0iA1 TYR 147 H 0.16 0.37 -0.34 -0.55 8.29 7.92 2x0iA1 TYR 147 HA 0.16 0.03 0.35 -0.75 4.56 4.35 2x0iA1 TYR 147 HB2 0.04 -0.14 0.12 -0.04 3.06 3.03 2x0iA1 TYR 147 HB3 -0.00 0.14 0.14 -0.04 2.98 3.22 2x0iA1 TYR 147 HD2 0.00 -0.07 -0.28 -0.04 7.15 6.77 2x0iA1 TYR 147 HE2 0.21 -0.04 -0.26 -0.04 6.85 6.72 2x0iA1 ILE 148 H 0.05 0.45 -0.16 -0.55 8.25 8.05 2x0iA1 ILE 148 HA -0.26 0.04 0.28 -0.75 4.18 3.49 2x0iA1 ILE 148 HB -0.13 0.02 0.10 -0.04 1.89 1.84 2x0iA1 ILE 148 HG12 -1.31 0.01 -0.00 -0.04 1.49 0.15 2x0iA1 ILE 148 HG13 -0.22 0.09 0.06 -0.04 1.21 1.10 2x0iA1 ILE 148 HG23 -0.22 0.00 -0.09 -0.04 0.93 0.58 2x0iA1 ILE 148 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.60 2x0iA1 MET 149 H -0.01 0.53 -0.38 -0.55 8.47 8.07 2x0iA1 MET 149 HA -0.04 -0.00 0.37 -0.75 4.52 4.10 2x0iA1 MET 149 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 2x0iA1 MET 149 HB3 0.01 0.12 0.10 -0.04 2.03 2.22 2x0iA1 MET 149 HG2 -0.03 -0.04 -0.09 -0.04 2.63 2.43 2x0iA1 MET 149 HG3 -0.01 0.06 -0.25 -0.04 2.56 2.33 2x0iA1 MET 149 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.96 2x0iA1 TRP 150 H 0.14 0.44 -0.09 -0.55 7.97 7.91 2x0iA1 TRP 150 HA -0.10 0.02 0.30 -0.75 4.62 4.09 2x0iA1 TRP 150 HB2 -0.09 -0.05 0.05 -0.04 3.23 3.10 2x0iA1 TRP 150 HB3 -0.22 0.01 0.12 -0.04 3.23 3.09 2x0iA1 TRP 150 HD1 -0.05 0.01 -0.30 -0.04 7.22 6.84 2x0iA1 TRP 150 HE1 -0.04 -0.11 0.05 -0.04 10.20 10.06 2x0iA1 TRP 150 HE3 -0.77 0.06 -0.07 -0.04 7.59 6.77 2x0iA1 TRP 150 HZ2 -0.03 -0.05 -0.01 -0.04 7.44 7.31 2x0iA1 TRP 150 HZ3 -0.32 -0.04 -0.09 -0.04 7.13 6.64 2x0iA1 TRP 150 HH2 -0.01 -0.05 -0.04 -0.04 7.19 7.05 2x0iA1 LYS 151 H -0.21 0.41 -0.33 -0.55 8.42 7.74 2x0iA1 LYS 151 HA -1.00 0.04 0.38 -0.75 4.32 3.00 2x0iA1 LYS 151 HB2 -0.45 -0.02 0.03 -0.04 1.87 1.39 2x0iA1 LYS 151 HB3 -0.13 0.02 0.08 -0.04 1.79 1.72 2x0iA1 LYS 151 HG2 0.23 -0.05 -0.04 -0.04 1.46 1.55 2x0iA1 LYS 151 HG3 -0.08 0.01 -0.13 -0.04 1.46 1.23 2x0iA1 LYS 151 HD2 -0.50 0.05 0.02 -0.04 1.69 1.22 2x0iA1 LYS 151 HD3 -0.27 -0.04 -0.03 -0.04 1.68 1.30 2x0iA1 LYS 151 HE2 0.17 0.01 -0.02 -0.04 2.99 3.11 2x0iA1 LYS 151 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2x0iA1 GLU 152 H -0.14 0.47 -0.10 -0.55 8.60 8.29 2x0iA1 GLU 152 HA -0.08 0.02 0.38 -0.75 4.29 3.87 2x0iA1 GLU 152 HB2 -0.04 0.05 0.13 -0.04 2.09 2.18 2x0iA1 GLU 152 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.98 2x0iA1 GLU 152 HG2 0.06 0.08 0.09 -0.04 2.34 2.53 2x0iA1 GLU 152 HG3 0.07 -0.15 0.07 -0.04 2.34 2.29 2x0iA1 SER 153 H -0.16 0.48 -0.24 -0.55 8.46 7.99 2x0iA1 SER 153 HA -0.08 0.07 0.81 -0.75 4.49 4.53 2x0iA1 SER 153 HB2 -0.05 -0.05 0.01 -0.04 3.95 3.81 2x0iA1 SER 153 HB3 -0.05 -0.06 0.01 -0.04 3.93 3.78 2x0iA1 GLY 154 H -0.08 0.09 0.08 -0.55 8.43 7.98 2x0iA1 GLY 154 HA2 -0.15 0.07 0.22 -0.51 4.01 3.65 2x0iA1 GLY 154 HA3 -0.07 -0.07 0.33 -0.51 4.01 3.68 2x0iA1 LYS 155 H -0.08 -0.04 -1.04 -0.55 8.42 6.71 2x0iA1 LYS 155 HA 0.03 -0.01 0.01 -0.75 4.32 3.60 2x0iA1 LYS 155 HB2 0.08 0.01 -0.03 -0.04 1.87 1.88 2x0iA1 LYS 155 HB3 0.09 0.00 0.02 -0.04 1.79 1.87 2x0iA1 LYS 155 HG2 0.01 0.04 0.00 -0.04 1.46 1.46 2x0iA1 LYS 155 HG3 -0.02 -0.15 -0.06 -0.04 1.46 1.19 2x0iA1 LYS 155 HD2 -0.00 -0.10 -0.06 -0.04 1.69 1.48 2x0iA1 LYS 155 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.59 2x0iA1 LYS 155 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2x0iA1 LYS 155 HE3 -0.01 0.14 0.00 -0.04 2.99 3.08 2x0iA1 PRO 156 HA 0.27 0.10 0.60 -0.51 4.44 4.90 2x0iA1 PRO 156 HB2 0.09 -0.16 0.04 -0.04 2.28 2.22 2x0iA1 PRO 156 HB3 0.09 0.03 0.15 -0.04 2.02 2.25 2x0iA1 PRO 156 HG2 0.06 0.07 0.09 -0.04 2.03 2.20 2x0iA1 PRO 156 HG3 0.07 0.07 0.10 -0.04 2.03 2.22 2x0iA1 PRO 156 HD2 0.08 0.11 0.20 -0.04 3.68 4.03 2x0iA1 PRO 156 HD3 0.06 0.17 0.12 -0.04 3.65 3.96 2x0iA1 ARG 157 H 0.12 0.15 0.20 -0.55 8.46 8.37 2x0iA1 ARG 157 HA -0.35 0.15 0.28 -0.75 4.34 3.67 2x0iA1 ARG 157 HB2 -0.47 -0.01 0.26 -0.04 1.90 1.63 2x0iA1 ARG 157 HB3 -0.75 0.03 0.15 -0.04 1.80 1.18 2x0iA1 ARG 157 HG2 -0.06 -0.04 0.13 -0.04 1.67 1.65 2x0iA1 ARG 157 HG3 -0.12 0.02 -0.07 -0.04 1.67 1.47 2x0iA1 ARG 157 HD2 -0.26 0.24 0.04 -0.04 3.22 3.20 2x0iA1 ARG 157 HD3 -0.20 -0.02 0.00 -0.04 3.22 2.96 2x0iA1 ASN 158 H 0.06 0.02 -0.75 -0.55 8.53 7.31 2x0iA1 ASN 158 HA 0.01 0.22 0.90 -0.75 4.76 5.13 2x0iA1 ASN 158 HB2 -0.02 0.25 0.23 -0.04 2.88 3.30 2x0iA1 ASN 158 HB3 -0.01 -0.14 0.06 -0.04 2.79 2.66 2x0iA1 ASN 158 HD21 0.03 -0.05 0.01 -0.04 7.03 6.97 2x0iA1 ASN 158 HD22 0.01 0.15 0.07 -0.04 7.74 7.93 2x0iA1 GLU 159 H 0.12 0.44 0.03 -0.55 8.60 8.65 2x0iA1 GLU 159 HA 0.19 0.17 0.90 -0.75 4.29 4.79 2x0iA1 GLU 159 HB2 0.09 0.05 0.09 -0.04 2.09 2.28 2x0iA1 GLU 159 HB3 0.05 0.08 0.14 -0.04 1.99 2.22 2x0iA1 GLU 159 HG2 0.07 0.08 -0.05 -0.04 2.34 2.40 2x0iA1 GLU 159 HG3 0.07 -0.14 -0.12 -0.04 2.34 2.11 2x0iA1 VAL 160 H 0.16 0.19 -0.20 -0.55 8.24 7.84 2x0iA1 VAL 160 HA -0.22 0.28 0.98 -0.75 4.13 4.42 2x0iA1 VAL 160 HB 0.17 -0.02 0.06 -0.04 2.12 2.29 2x0iA1 VAL 160 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2x0iA1 VAL 160 HG23 0.07 0.01 -0.23 -0.04 0.95 0.77 2x0iA1 PHE 161 H -0.59 0.61 0.35 -0.55 8.34 8.15 2x0iA1 PHE 161 HA -0.05 0.14 0.63 -0.75 4.62 4.59 2x0iA1 PHE 161 HB2 -0.07 -0.13 0.07 -0.04 3.15 2.98 2x0iA1 PHE 161 HB3 -0.07 0.12 0.00 -0.04 3.06 3.06 2x0iA1 PHE 161 HD2 -0.05 -0.01 -0.50 -0.04 7.28 6.67 2x0iA1 PHE 161 HE2 -0.04 0.06 -0.17 -0.04 7.38 7.19 2x0iA1 PHE 161 HZ -0.04 0.04 -0.17 -0.04 7.32 7.11 2x0iA1 GLY 162 H 0.14 0.42 0.32 -0.55 8.43 8.76 2x0iA1 GLY 162 HA2 -0.02 0.26 1.18 -0.51 4.01 4.92 2x0iA1 GLY 162 HA3 0.00 -0.04 0.23 -0.51 4.01 3.69 2x0iA1 MET 163 H -0.03 0.58 0.25 -0.55 8.47 8.72 2x0iA1 MET 163 HA -0.04 0.06 0.83 -0.75 4.52 4.61 2x0iA1 MET 163 HB2 -0.01 0.07 0.02 -0.04 2.15 2.19 2x0iA1 MET 163 HB3 -0.04 0.05 0.12 -0.04 2.03 2.12 2x0iA1 MET 163 HG2 -0.04 -0.05 -0.10 -0.04 2.63 2.41 2x0iA1 MET 163 HG3 -0.00 0.05 -0.21 -0.04 2.56 2.36 2x0iA1 MET 163 HE3 -0.01 0.04 -0.03 -0.04 2.10 2.07 2x0iA1 GLY 164 H -0.13 0.10 0.07 -0.55 8.43 7.92 2x0iA1 GLY 164 HA2 -0.63 0.12 0.42 -0.51 4.01 3.41 2x0iA1 GLY 164 HA3 -0.53 0.04 0.35 -0.51 4.01 3.36 2x0iA1 ASN 165 H -0.10 0.20 0.03 -0.55 8.53 8.11 2x0iA1 ASN 165 HA 0.01 0.04 0.24 -0.75 4.76 4.30 2x0iA1 ASN 165 HB2 -0.12 -0.01 -0.14 -0.04 2.88 2.56 2x0iA1 ASN 165 HB3 -0.12 0.25 0.03 -0.04 2.79 2.90 2x0iA1 ASN 165 HD21 0.00 0.20 -0.53 -0.04 7.03 6.65 2x0iA1 ASN 165 HD22 0.06 -0.17 -0.23 -0.04 7.74 7.36 2x0iA1 GLN 166 H -0.10 0.27 -0.07 -0.55 8.47 8.03 2x0iA1 GLN 166 HA -0.03 0.10 0.50 -0.75 4.36 4.17 2x0iA1 GLN 166 HB2 -0.07 0.17 0.07 -0.04 2.15 2.27 2x0iA1 GLN 166 HB3 -0.04 -0.17 0.02 -0.04 2.02 1.79 2x0iA1 GLN 166 HG2 -0.01 0.13 -0.04 -0.04 2.40 2.44 2x0iA1 GLN 166 HG3 0.01 -0.07 -0.29 -0.04 2.39 2.01 2x0iA1 GLN 166 HE21 0.07 0.07 -0.05 -0.04 6.97 7.02 2x0iA1 GLN 166 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.55 2x0iA1 LEU 167 H -0.03 0.10 -0.23 -0.55 8.37 7.67 2x0iA1 LEU 167 HA 0.04 0.05 0.35 -0.75 4.35 4.04 2x0iA1 LEU 167 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.57 2x0iA1 LEU 167 HB3 -0.02 0.14 0.08 -0.04 1.64 1.80 2x0iA1 LEU 167 HG 0.12 0.03 -0.33 -0.04 1.64 1.42 2x0iA1 LEU 167 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 2x0iA1 LEU 167 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2x0iA1 ASP 168 H 0.06 0.48 -0.14 -0.55 8.40 8.25 2x0iA1 ASP 168 HA 0.09 -0.01 0.37 -0.75 4.63 4.33 2x0iA1 ASP 168 HB2 0.07 0.15 0.12 -0.04 2.71 3.01 2x0iA1 ASP 168 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.65 2x0iA1 SER 169 H 0.06 0.72 -0.13 -0.55 8.46 8.56 2x0iA1 SER 169 HA 0.12 -0.06 0.36 -0.75 4.49 4.15 2x0iA1 SER 169 HB2 0.14 0.15 0.21 -0.04 3.95 4.41 2x0iA1 SER 169 HB3 0.28 0.17 0.22 -0.04 3.93 4.56 2x0iA1 GLN 170 H 0.07 0.57 -0.07 -0.55 8.47 8.50 2x0iA1 GLN 170 HA 0.06 0.05 0.43 -0.75 4.36 4.15 2x0iA1 GLN 170 HB2 0.06 0.09 0.17 -0.04 2.15 2.43 2x0iA1 GLN 170 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 2x0iA1 GLN 170 HG2 0.06 0.02 -0.01 -0.04 2.40 2.43 2x0iA1 GLN 170 HG3 0.06 0.15 -0.01 -0.04 2.39 2.56 2x0iA1 GLN 170 HE21 0.07 0.10 0.04 -0.04 6.97 7.14 2x0iA1 GLN 170 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 2x0iA1 ARG 171 H 0.06 0.51 -0.17 -0.55 8.46 8.30 2x0iA1 ARG 171 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 2x0iA1 ARG 171 HB2 0.05 0.17 0.13 -0.04 1.90 2.21 2x0iA1 ARG 171 HB3 0.04 -0.08 0.04 -0.04 1.80 1.76 2x0iA1 ARG 171 HG2 0.06 -0.07 0.00 -0.04 1.67 1.62 2x0iA1 ARG 171 HG3 0.07 0.27 0.05 -0.04 1.67 2.02 2x0iA1 ARG 171 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 2x0iA1 ARG 171 HD3 0.06 -0.05 -0.07 -0.04 3.22 3.12 2x0iA1 LEU 172 H 0.06 0.53 -0.17 -0.55 8.37 8.24 2x0iA1 LEU 172 HA 0.03 -0.07 0.31 -0.75 4.35 3.86 2x0iA1 LEU 172 HB2 0.08 -0.03 -0.01 -0.04 1.64 1.64 2x0iA1 LEU 172 HB3 0.09 0.26 0.14 -0.04 1.64 2.10 2x0iA1 LEU 172 HG 0.08 0.06 -0.35 -0.04 1.64 1.38 2x0iA1 LEU 172 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.82 2x0iA1 LEU 172 HD23 0.19 -0.04 -0.33 -0.04 0.89 0.67 2x0iA1 LYS 173 H 0.04 0.80 -0.09 -0.55 8.42 8.62 2x0iA1 LYS 173 HA -0.03 -0.05 0.23 -0.75 4.32 3.71 2x0iA1 LYS 173 HB2 0.03 0.09 0.12 -0.04 1.87 2.06 2x0iA1 LYS 173 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 2x0iA1 LYS 173 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.31 2x0iA1 LYS 173 HG3 0.07 0.18 0.05 -0.04 1.46 1.71 2x0iA1 LYS 173 HD2 0.11 -0.00 -0.06 -0.04 1.69 1.70 2x0iA1 LYS 173 HD3 0.07 -0.05 -0.07 -0.04 1.68 1.60 2x0iA1 LYS 173 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2x0iA1 LYS 173 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 2x0iA1 GLU 174 H 0.01 0.47 -0.38 -0.55 8.60 8.16 2x0iA1 GLU 174 HA 0.01 0.04 0.50 -0.75 4.29 4.08 2x0iA1 GLU 174 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2x0iA1 GLU 174 HB3 0.02 0.06 0.17 -0.04 1.99 2.19 2x0iA1 GLU 174 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2x0iA1 GLU 174 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.27 2x0iA1 ARG 175 H -0.00 0.54 0.07 -0.55 8.46 8.51 2x0iA1 ARG 175 HA -0.01 -0.00 0.30 -0.75 4.34 3.86 2x0iA1 ARG 175 HB2 -0.03 0.07 0.05 -0.04 1.90 1.95 2x0iA1 ARG 175 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.70 2x0iA1 ARG 175 HG2 0.01 0.11 0.05 -0.04 1.67 1.80 2x0iA1 ARG 175 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.53 2x0iA1 ARG 175 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2x0iA1 ARG 175 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2x0iA1 LEU 176 H -0.09 0.50 -0.59 -0.55 8.37 7.64 2x0iA1 LEU 176 HA -0.27 -0.03 0.55 -0.75 4.35 3.85 2x0iA1 LEU 176 HB2 -0.23 0.19 0.03 -0.04 1.64 1.60 2x0iA1 LEU 176 HB3 -0.56 -0.03 -0.12 -0.04 1.64 0.88 2x0iA1 LEU 176 HG -0.18 0.13 -0.14 -0.04 1.64 1.41 2x0iA1 LEU 176 HD13 -0.39 -0.01 -0.15 -0.04 0.93 0.33 2x0iA1 LEU 176 HD23 -0.56 -0.03 -0.13 -0.04 0.89 0.13 2x0iA1 TYR 177 H 0.01 0.52 0.05 -0.55 8.29 8.32 2x0iA1 TYR 177 HA -0.13 0.25 0.24 -0.75 4.56 4.17 2x0iA1 TYR 177 HB2 -0.08 -0.02 0.11 -0.04 3.06 3.03 2x0iA1 TYR 177 HB3 -0.07 0.03 0.13 -0.04 2.98 3.03 2x0iA1 TYR 177 HD2 -0.05 -0.04 -0.14 -0.04 7.15 6.89 2x0iA1 TYR 177 HE2 -0.03 -0.05 0.01 -0.04 6.85 6.74 2x0iA1 ASN 178 H 0.04 0.50 -0.35 -0.55 8.53 8.17 2x0iA1 ASN 178 HA 0.01 0.04 0.49 -0.75 4.76 4.55 2x0iA1 ASN 178 HB2 0.03 -0.01 -0.00 -0.04 2.88 2.86 2x0iA1 ASN 178 HB3 -0.02 0.11 0.06 -0.04 2.79 2.90 2x0iA1 ASN 178 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.93 2x0iA1 ASN 178 HD22 -0.02 0.07 0.19 -0.04 7.74 7.94 2x0iA1 ALA 179 H -0.12 0.39 -0.20 -0.55 8.40 7.93 2x0iA1 ALA 179 HA -0.09 0.04 0.45 -0.75 4.34 3.98 2x0iA1 ALA 179 HB3 -0.14 -0.05 0.21 -0.04 1.41 1.38 2x0iA1 GLY 180 H -0.21 0.35 -0.90 -0.55 8.43 7.12 2x0iA1 GLY 180 HA2 -0.20 -0.00 0.27 -0.51 4.01 3.56 2x0iA1 GLY 180 HA3 -0.13 0.09 0.72 -0.51 4.01 4.18 2x0iA1 ALA 182 H -0.22 0.10 -0.38 -0.55 8.40 7.36 2x0iA1 ALA 182 HA -0.06 0.20 0.28 -0.75 4.34 4.00 2x0iA1 ALA 182 HB3 -0.54 -0.05 -0.26 -0.04 1.41 0.51 2x0iA1 ARG 183 H 0.04 0.57 0.28 -0.55 8.46 8.80 2x0iA1 ARG 183 HA 0.02 0.11 0.74 -0.75 4.34 4.47 2x0iA1 ARG 183 HB2 -0.08 0.25 -0.09 -0.04 1.90 1.94 2x0iA1 ARG 183 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.70 2x0iA1 ARG 183 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 2x0iA1 ARG 183 HG3 0.04 -0.05 0.01 -0.04 1.67 1.62 2x0iA1 ARG 183 HD2 0.12 -0.08 0.24 -0.04 3.22 3.46 2x0iA1 ARG 183 HD3 0.07 0.11 0.11 -0.04 3.22 3.47 2x0iA1 ASN 186 H 0.07 0.18 0.14 -0.55 8.53 8.38 2x0iA1 ASN 186 HA 0.05 0.07 0.31 -0.75 4.76 4.44 2x0iA1 ASN 186 HB2 0.05 -0.00 -0.13 -0.04 2.88 2.76 2x0iA1 ASN 186 HB3 0.04 0.01 0.23 -0.04 2.79 3.04 2x0iA1 ASN 186 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 2x0iA1 ASN 186 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.67 2x0iA1 ILE 187 H 0.06 0.04 -0.33 -0.55 8.25 7.47 2x0iA1 ILE 187 HA 0.15 0.15 0.57 -0.75 4.18 4.30 2x0iA1 ILE 187 HB 0.02 -0.01 0.09 -0.04 1.89 1.94 2x0iA1 ILE 187 HG12 -0.09 0.03 -0.25 -0.04 1.49 1.13 2x0iA1 ILE 187 HG13 0.03 -0.04 -0.16 -0.04 1.21 1.01 2x0iA1 ILE 187 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2x0iA1 ILE 187 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.56 2x0iA1 ARG 187 H 0.07 0.51 0.45 -0.55 8.46 8.94 2x0iA1 ARG 187 HA 0.01 0.06 0.53 -0.75 4.34 4.19 2x0iA1 ARG 187 HB2 0.01 0.01 0.09 -0.04 1.90 1.98 2x0iA1 ARG 187 HB3 -0.01 -0.01 0.17 -0.04 1.80 1.91 2x0iA1 ARG 187 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 2x0iA1 ARG 187 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.49 2x0iA1 ARG 187 HD2 -0.00 0.03 0.20 -0.04 3.22 3.41 2x0iA1 ARG 187 HD3 0.01 -0.01 0.05 -0.04 3.22 3.22 2x0iA1 ARG 188 H -0.02 0.33 0.26 -0.55 8.46 8.48 2x0iA1 ARG 188 HA -0.21 0.15 0.52 -0.75 4.34 4.05 2x0iA1 ARG 188 HB2 -0.27 0.08 -0.10 -0.04 1.90 1.56 2x0iA1 ARG 188 HB3 -0.29 0.09 0.06 -0.04 1.80 1.62 2x0iA1 ARG 188 HG2 -1.10 -0.08 -0.16 -0.04 1.67 0.29 2x0iA1 ARG 188 HG3 -1.31 -0.05 0.04 -0.04 1.67 0.31 2x0iA1 ARG 188 HD2 -2.11 -0.06 -0.04 -0.04 3.22 0.98 2x0iA1 ARG 188 HD3 -0.48 0.04 -0.01 -0.04 3.22 2.73 2x0iA1 ALA 189 H -0.43 0.22 -0.08 -0.55 8.40 7.56 2x0iA1 ALA 189 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2x0iA1 ALA 189 HB3 0.07 0.04 -0.08 -0.04 1.41 1.40 2x0iA1 TRP 190 H 0.06 0.14 0.03 -0.55 7.97 7.66 2x0iA1 TRP 190 HA 0.02 0.30 1.16 -0.75 4.62 5.34 2x0iA1 TRP 190 HB2 -0.01 -0.04 -0.05 -0.04 3.23 3.09 2x0iA1 TRP 190 HB3 -0.04 0.06 -0.07 -0.04 3.23 3.14 2x0iA1 TRP 190 HD1 0.01 0.12 -0.08 -0.04 7.22 7.23 2x0iA1 TRP 190 HE1 0.00 0.10 0.01 -0.04 10.20 10.28 2x0iA1 TRP 190 HE3 -0.01 -0.06 -0.09 -0.04 7.59 7.39 2x0iA1 TRP 190 HZ2 -0.00 0.17 0.02 -0.04 7.44 7.59 2x0iA1 TRP 190 HZ3 0.00 0.02 -0.08 -0.04 7.13 7.02 2x0iA1 TRP 190 HH2 -0.00 0.04 -0.07 -0.04 7.19 7.11 2x0iA1 ILE 191 H 0.16 0.24 0.14 -0.55 8.25 8.25 2x0iA1 ILE 191 HA -0.03 0.15 0.91 -0.75 4.18 4.46 2x0iA1 ILE 191 HB 0.03 -0.05 -0.05 -0.04 1.89 1.79 2x0iA1 ILE 191 HG12 0.07 -0.00 -0.15 -0.04 1.49 1.36 2x0iA1 ILE 191 HG13 0.10 -0.06 -0.40 -0.04 1.21 0.81 2x0iA1 ILE 191 HG23 -0.06 0.04 -0.18 -0.04 0.93 0.69 2x0iA1 ILE 191 HD13 0.06 0.03 -0.21 -0.04 0.88 0.72 2x0iA1 ILE 192 H -0.46 0.51 0.23 -0.55 8.25 7.98 2x0iA1 ILE 192 HA -0.19 0.12 0.79 -0.75 4.18 4.14 2x0iA1 ILE 192 HB -0.23 0.22 0.18 -0.04 1.89 2.01 2x0iA1 ILE 192 HG12 -0.53 -0.07 -0.07 -0.04 1.49 0.78 2x0iA1 ILE 192 HG13 -1.25 0.04 -0.24 -0.04 1.21 -0.28 2x0iA1 ILE 192 HG23 -0.10 -0.04 -0.31 -0.04 0.93 0.44 2x0iA1 ILE 192 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 2x0iA1 GLY 193 H -0.17 0.63 0.27 -0.55 8.43 8.62 2x0iA1 GLY 193 HA2 0.03 0.06 0.35 -0.51 4.01 3.93 2x0iA1 GLY 193 HA3 -0.00 0.19 0.71 -0.51 4.01 4.40 2x0iA1 GLU 194 H 0.07 0.23 0.01 -0.55 8.60 8.36 2x0iA1 GLU 194 HA 0.04 0.00 0.36 -0.75 4.29 3.94 2x0iA1 GLU 194 HB2 0.04 0.10 0.03 -0.04 2.09 2.22 2x0iA1 GLU 194 HB3 0.04 -0.10 -0.21 -0.04 1.99 1.68 2x0iA1 GLU 194 HG2 0.03 0.02 -0.43 -0.04 2.34 1.93 2x0iA1 GLU 194 HG3 0.03 0.07 -0.07 -0.04 2.34 2.33 2x0iA1 HIS 195 H 0.12 0.08 0.06 -0.55 8.41 8.13 2x0iA1 HIS 195 HA -0.01 0.17 0.63 -0.75 4.63 4.67 2x0iA1 HIS 195 HB2 -0.01 -0.05 0.06 -0.04 3.26 3.22 2x0iA1 HIS 195 HB3 0.00 -0.12 0.21 -0.04 3.20 3.25 2x0iA1 HIS 195 HD2 0.01 -0.09 0.08 -0.04 6.97 6.92 2x0iA1 HIS 195 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 2x0iA1 GLY 196 H -0.06 0.55 -0.12 -0.55 8.43 8.25 2x0iA1 GLY 196 HA2 -0.14 0.10 0.28 -0.51 4.01 3.73 2x0iA1 GLY 196 HA3 -0.05 0.02 0.43 -0.51 4.01 3.90 2x0iA1 ASP 197 H 0.01 0.14 0.11 -0.55 8.40 8.12 2x0iA1 ASP 197 HA 0.04 0.14 0.25 -0.75 4.63 4.31 2x0iA1 ASP 197 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 2x0iA1 ASP 197 HB3 0.07 0.07 0.07 -0.04 2.70 2.87 2x0iA1 SER 198 H 0.03 -0.02 -0.22 -0.55 8.46 7.71 2x0iA1 SER 198 HA 0.05 0.22 0.46 -0.75 4.49 4.47 2x0iA1 SER 198 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 2x0iA1 SER 198 HB3 0.04 -0.04 0.05 -0.04 3.93 3.94 2x0iA1 MET 199 H 0.04 0.24 -0.61 -0.55 8.47 7.59 2x0iA1 MET 199 HA 0.05 0.04 0.59 -0.75 4.52 4.45 2x0iA1 MET 199 HB2 -0.04 -0.05 0.06 -0.04 2.15 2.08 2x0iA1 MET 199 HB3 0.00 0.08 0.15 -0.04 2.03 2.22 2x0iA1 MET 199 HG2 -0.00 0.11 0.04 -0.04 2.63 2.73 2x0iA1 MET 199 HG3 0.00 -0.05 -0.27 -0.04 2.56 2.20 2x0iA1 MET 199 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.92 2x0iA1 PHE 200 H -0.29 0.49 0.29 -0.55 8.34 8.28 2x0iA1 PHE 200 HA 0.00 0.10 0.61 -0.75 4.62 4.57 2x0iA1 PHE 200 HB2 -0.02 -0.03 0.09 -0.04 3.15 3.14 2x0iA1 PHE 200 HB3 -0.02 0.17 -0.16 -0.04 3.06 3.01 2x0iA1 PHE 200 HD2 -0.03 0.20 -0.24 -0.04 7.28 7.17 2x0iA1 PHE 200 HE2 -0.04 -0.05 -0.21 -0.04 7.38 7.04 2x0iA1 PHE 200 HZ -0.08 0.04 -0.10 -0.04 7.32 7.14 2x0iA1 VAL 201 H 0.15 0.16 0.18 -0.55 8.24 8.18 2x0iA1 VAL 201 HA 0.04 0.18 0.79 -0.75 4.13 4.39 2x0iA1 VAL 201 HB 0.07 -0.04 0.16 -0.04 2.12 2.26 2x0iA1 VAL 201 HG13 0.16 -0.00 -0.17 -0.04 0.97 0.91 2x0iA1 VAL 201 HG23 0.22 0.02 0.01 -0.04 0.95 1.15 2x0iA1 ALA 202 H 0.05 0.51 0.18 -0.55 8.40 8.59 2x0iA1 ALA 202 HA 0.12 0.11 0.70 -0.75 4.34 4.53 2x0iA1 ALA 202 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 2x0iA1 LYS 203 H -0.15 0.41 -0.20 -0.55 8.42 7.93 2x0iA1 LYS 203 HA -0.46 0.05 0.24 -0.75 4.32 3.40 2x0iA1 LYS 203 HB2 -0.33 -0.05 0.09 -0.04 1.87 1.54 2x0iA1 LYS 203 HB3 -0.59 0.07 0.00 -0.04 1.79 1.23 2x0iA1 LYS 203 HG2 -2.05 0.02 0.04 -0.04 1.46 -0.58 2x0iA1 LYS 203 HG3 -0.65 0.00 0.02 -0.04 1.46 0.79 2x0iA1 LYS 203 HD2 -0.32 -0.02 0.04 -0.04 1.69 1.34 2x0iA1 LYS 203 HD3 -0.61 0.01 0.02 -0.04 1.68 1.06 2x0iA1 LYS 203 HE2 -0.31 -0.03 0.01 -0.04 2.99 2.62 2x0iA1 LYS 203 HE3 -0.19 0.02 0.05 -0.04 2.99 2.83 2x0iA1 SER 204 H -0.08 -0.02 -0.39 -0.55 8.46 7.43 2x0iA1 SER 204 HA -0.08 0.09 0.32 -0.75 4.49 4.06 2x0iA1 SER 204 HB2 -0.03 0.04 0.13 -0.04 3.95 4.05 2x0iA1 SER 204 HB3 -0.03 -0.18 0.13 -0.04 3.93 3.81 2x0iA1 LEU 205 H -0.05 0.51 -0.34 -0.55 8.37 7.95 2x0iA1 LEU 205 HA -0.07 0.25 0.91 -0.75 4.35 4.68 2x0iA1 LEU 205 HB2 -0.07 -0.04 -0.00 -0.04 1.64 1.48 2x0iA1 LEU 205 HB3 -0.21 0.00 0.06 -0.04 1.64 1.44 2x0iA1 LEU 205 HG 0.03 -0.19 -0.24 -0.04 1.64 1.20 2x0iA1 LEU 205 HD13 0.22 -0.00 -0.08 -0.04 0.93 1.03 2x0iA1 LEU 205 HD23 0.01 0.09 -0.09 -0.04 0.89 0.86 2x0iA1 ALA 206 H -0.03 0.25 -0.06 -0.55 8.40 8.02 2x0iA1 ALA 206 HA 0.08 0.05 0.37 -0.75 4.34 4.08 2x0iA1 ALA 206 HB3 0.37 -0.02 0.06 -0.04 1.41 1.78 2x0iA1 ASP 207 H 0.13 0.54 0.26 -0.55 8.40 8.77 2x0iA1 ASP 207 HA -0.11 0.12 0.84 -0.75 4.63 4.73 2x0iA1 ASP 207 HB2 -0.07 0.16 -0.14 -0.04 2.71 2.61 2x0iA1 ASP 207 HB3 -0.04 -0.20 0.26 -0.04 2.70 2.67 2x0iA1 PHE 208 H -0.29 0.24 0.10 -0.55 8.34 7.84 2x0iA1 PHE 208 HA -0.01 0.18 0.49 -0.75 4.62 4.53 2x0iA1 PHE 208 HB2 -0.02 0.14 -0.07 -0.04 3.15 3.15 2x0iA1 PHE 208 HB3 -0.01 0.09 -0.02 -0.04 3.06 3.08 2x0iA1 PHE 208 HD2 -0.01 0.12 -0.42 -0.04 7.28 6.93 2x0iA1 PHE 208 HE2 0.01 0.04 -0.11 -0.04 7.38 7.28 2x0iA1 PHE 208 HZ -0.55 -0.10 -0.09 -0.04 7.32 6.54 2x0iA1 ASP 209 H 0.14 0.36 0.19 -0.55 8.40 8.54 2x0iA1 ASP 209 HA 0.03 0.01 0.53 -0.75 4.63 4.44 2x0iA1 ASP 209 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 2x0iA1 ASP 209 HB3 0.03 -0.03 0.05 -0.04 2.70 2.70 2x0iA1 GLY 212 H 0.03 0.04 0.10 -0.55 8.43 8.05 2x0iA1 GLY 212 HA2 0.02 -0.06 0.36 -0.51 4.01 3.82 2x0iA1 GLY 212 HA3 0.05 0.23 0.62 -0.51 4.01 4.39 2x0iA1 GLU 219 H 0.01 0.10 0.13 -0.55 8.60 8.29 2x0iA1 GLU 219 HA 0.02 0.07 0.63 -0.75 4.29 4.26 2x0iA1 GLU 219 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2x0iA1 GLU 219 HB3 -0.00 0.00 0.15 -0.04 1.99 2.10 2x0iA1 GLU 219 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2x0iA1 GLU 219 HG3 -0.01 0.06 -0.30 -0.04 2.34 2.04 2x0iA1 VAL 220 H -0.06 0.15 0.21 -0.55 8.24 7.99 2x0iA1 VAL 220 HA -0.12 0.32 0.84 -0.75 4.13 4.42 2x0iA1 VAL 220 HB -0.31 -0.08 0.04 -0.04 2.12 1.73 2x0iA1 VAL 220 HG13 -0.18 0.11 -0.33 -0.04 0.97 0.53 2x0iA1 VAL 220 HG23 -0.61 -0.03 -0.16 -0.04 0.95 0.11 2x0iA1 ASP 224 H -0.15 0.26 0.12 -0.55 8.40 8.08 2x0iA1 ASP 224 HA -0.02 0.19 0.89 -0.75 4.63 4.94 2x0iA1 ASP 224 HB2 -0.03 0.14 0.11 -0.04 2.71 2.89 2x0iA1 ASP 224 HB3 -0.04 -0.04 0.27 -0.04 2.70 2.86 2x0iA1 TRP 225 H 0.11 0.34 0.09 -0.55 7.97 7.96 2x0iA1 TRP 225 HA 0.04 0.05 0.33 -0.75 4.62 4.29 2x0iA1 TRP 225 HB2 0.03 0.02 0.09 -0.04 3.23 3.33 2x0iA1 TRP 225 HB3 0.04 0.01 0.03 -0.04 3.23 3.27 2x0iA1 TRP 225 HD1 0.03 0.04 0.07 -0.04 7.22 7.32 2x0iA1 TRP 225 HE1 0.02 0.07 0.02 -0.04 10.20 10.27 2x0iA1 TRP 225 HE3 0.06 -0.07 0.03 -0.04 7.59 7.57 2x0iA1 TRP 225 HZ2 0.08 0.10 -0.02 -0.04 7.44 7.56 2x0iA1 TRP 225 HZ3 0.09 -0.02 -0.07 -0.04 7.13 7.09 2x0iA1 TRP 225 HH2 0.25 0.02 -0.05 -0.04 7.19 7.37 2x0iA1 GLU 226 H 0.16 0.05 -0.35 -0.55 8.60 7.91 2x0iA1 GLU 226 HA 0.11 0.11 0.46 -0.75 4.29 4.21 2x0iA1 GLU 226 HB2 0.06 -0.10 0.12 -0.04 2.09 2.13 2x0iA1 GLU 226 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 2x0iA1 GLU 226 HG2 0.08 0.03 0.02 -0.04 2.34 2.44 2x0iA1 GLU 226 HG3 0.10 -0.06 0.05 -0.04 2.34 2.39 2x0iA1 ALA 227 H 0.03 0.07 -0.04 -0.55 8.40 7.92 2x0iA1 ALA 227 HA 0.02 0.04 0.28 -0.75 4.34 3.92 2x0iA1 ALA 227 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2x0iA1 VAL 228 H -0.00 0.45 -0.19 -0.55 8.24 7.95 2x0iA1 VAL 228 HA -0.02 0.03 0.28 -0.75 4.13 3.67 2x0iA1 VAL 228 HB -0.01 -0.03 0.03 -0.04 2.12 2.06 2x0iA1 VAL 228 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 2x0iA1 VAL 228 HG23 -0.18 0.06 -0.06 -0.04 0.95 0.73 2x0iA1 GLU 229 H 0.16 0.45 -0.03 -0.55 8.60 8.63 2x0iA1 GLU 229 HA 0.11 -0.07 0.33 -0.75 4.29 3.90 2x0iA1 GLU 229 HB2 0.17 0.39 0.26 -0.04 2.09 2.87 2x0iA1 GLU 229 HB3 0.07 0.03 -0.01 -0.04 1.99 2.04 2x0iA1 GLU 229 HG2 0.17 -0.11 0.12 -0.04 2.34 2.48 2x0iA1 GLU 229 HG3 0.13 -0.01 0.10 -0.04 2.34 2.52 2x0iA1 ASN 230 H 0.02 0.32 -0.71 -0.55 8.53 7.61 2x0iA1 ASN 230 HA -0.13 0.03 0.34 -0.75 4.76 4.24 2x0iA1 ASN 230 HB2 -0.00 0.14 0.16 -0.04 2.88 3.14 2x0iA1 ASN 230 HB3 -0.03 -0.07 -0.01 -0.04 2.79 2.65 2x0iA1 ASN 230 HD21 0.03 -0.14 -0.21 -0.04 7.03 6.68 2x0iA1 ASN 230 HD22 0.02 -0.07 -0.16 -0.04 7.74 7.50 2x0iA1 ASP 231 H -0.01 0.52 0.15 -0.55 8.40 8.51 2x0iA1 ASP 231 HA 0.02 -0.00 0.35 -0.75 4.63 4.25 2x0iA1 ASP 231 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 2x0iA1 ASP 231 HB3 0.02 -0.04 0.01 -0.04 2.70 2.64 2x0iA1 VAL 232 H -0.01 0.41 -0.15 -0.55 8.24 7.94 2x0iA1 VAL 232 HA 0.02 -0.06 0.25 -0.75 4.13 3.58 2x0iA1 VAL 232 HB -0.00 0.16 -0.03 -0.04 2.12 2.21 2x0iA1 VAL 232 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 2x0iA1 VAL 232 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 2x0iA1 ARG 233 H -0.16 0.46 -0.24 -0.55 8.46 7.97 2x0iA1 ARG 233 HA -0.06 -0.01 0.30 -0.75 4.34 3.81 2x0iA1 ARG 233 HB2 -0.21 0.09 0.14 -0.04 1.90 1.87 2x0iA1 ARG 233 HB3 -0.74 0.08 0.11 -0.04 1.80 1.21 2x0iA1 ARG 233 HG2 -0.03 -0.09 -0.07 -0.04 1.67 1.45 2x0iA1 ARG 233 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 2x0iA1 ARG 233 HD2 -0.01 -0.11 0.06 -0.04 3.22 3.12 2x0iA1 ARG 233 HD3 -0.03 0.27 0.20 -0.04 3.22 3.61 2x0iA1 PHE 234 H -0.06 0.56 -0.11 -0.55 8.34 8.17 2x0iA1 PHE 234 HA 0.00 0.10 0.82 -0.75 4.62 4.78 2x0iA1 PHE 234 HB2 0.01 0.13 0.06 -0.04 3.15 3.31 2x0iA1 PHE 234 HB3 0.01 -0.06 0.13 -0.04 3.06 3.10 2x0iA1 PHE 234 HD2 0.01 0.05 -0.18 -0.04 7.28 7.12 2x0iA1 PHE 234 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.30 2x0iA1 PHE 234 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2x0iA1 VAL 235 H 0.08 0.43 -0.23 -0.55 8.24 7.98 2x0iA1 VAL 235 HA 0.08 0.08 0.51 -0.75 4.13 4.05 2x0iA1 VAL 235 HB 0.05 0.07 0.07 -0.04 2.12 2.27 2x0iA1 VAL 235 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 2x0iA1 VAL 235 HG23 0.04 0.09 -0.23 -0.04 0.95 0.81 2x0iA1 ALA 236 H 0.07 0.31 -0.13 -0.55 8.40 8.10 2x0iA1 ALA 236 HA 0.05 0.01 0.32 -0.75 4.34 3.97 2x0iA1 ALA 236 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 2x0iA1 ALA 237 H 0.07 0.21 -0.36 -0.55 8.40 7.77 2x0iA1 ALA 237 HA 0.02 0.06 0.65 -0.75 4.34 4.31 2x0iA1 ALA 237 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 2x0iA1 GLU 238 H 0.06 0.35 -0.19 -0.55 8.60 8.27 2x0iA1 GLU 238 HA 0.02 0.04 0.45 -0.75 4.29 4.06 2x0iA1 GLU 238 HB2 0.07 0.22 0.24 -0.04 2.09 2.57 2x0iA1 GLU 238 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 2x0iA1 GLU 238 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 2x0iA1 GLU 238 HG3 0.03 -0.01 0.06 -0.04 2.34 2.39 2x0iA1 VAL 239 H 0.04 0.47 -0.32 -0.55 8.24 7.88 2x0iA1 VAL 239 HA 0.03 0.09 0.48 -0.75 4.13 3.97 2x0iA1 VAL 239 HB 0.04 0.14 0.06 -0.04 2.12 2.31 2x0iA1 VAL 239 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 2x0iA1 VAL 239 HG23 0.04 0.00 -0.03 -0.04 0.95 0.93 2x0iA1 ILE 240 H 0.02 0.34 -0.08 -0.55 8.25 7.98 2x0iA1 ILE 240 HA 0.01 -0.08 0.08 -0.75 4.18 3.43 2x0iA1 ILE 240 HB 0.01 0.02 0.13 -0.04 1.89 2.01 2x0iA1 ILE 240 HG12 0.01 -0.15 -0.03 -0.04 1.49 1.28 2x0iA1 ILE 240 HG13 0.02 0.09 0.05 -0.04 1.21 1.33 2x0iA1 ILE 240 HG23 0.00 0.05 -0.20 -0.04 0.93 0.74 2x0iA1 ILE 240 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.71 2x0iA1 LYS 241 H 0.01 0.53 -0.33 -0.55 8.42 8.08 2x0iA1 LYS 241 HA 0.00 0.05 0.41 -0.75 4.32 4.03 2x0iA1 LYS 241 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 2x0iA1 LYS 241 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 2x0iA1 LYS 241 HG2 0.01 0.20 0.09 -0.04 1.46 1.72 2x0iA1 LYS 241 HG3 0.01 0.01 -0.18 -0.04 1.46 1.25 2x0iA1 LYS 241 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2x0iA1 LYS 241 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 2x0iA1 LYS 241 HE2 0.01 0.01 0.10 -0.04 2.99 3.07 2x0iA1 LYS 241 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2x0iA1 ARG 242 H 0.01 0.23 -0.39 -0.55 8.46 7.77 2x0iA1 ARG 242 HA 0.01 0.13 0.68 -0.75 4.34 4.41 2x0iA1 ARG 242 HB2 0.02 -0.02 0.23 -0.04 1.90 2.09 2x0iA1 ARG 242 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 2x0iA1 ARG 242 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.59 2x0iA1 ARG 242 HG3 0.01 0.25 0.10 -0.04 1.67 1.99 2x0iA1 ARG 242 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2x0iA1 ARG 242 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 2x0iA1 LYS 243 H 0.01 0.63 0.21 -0.55 8.42 8.71 2x0iA1 LYS 243 HA 0.01 0.08 0.45 -0.75 4.32 4.11 2x0iA1 LYS 243 HB2 0.03 -0.04 0.12 -0.04 1.87 1.93 2x0iA1 LYS 243 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 2x0iA1 LYS 243 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.26 2x0iA1 LYS 243 HG3 0.02 0.01 0.10 -0.04 1.46 1.54 2x0iA1 LYS 243 HD2 0.07 -0.01 0.05 -0.04 1.69 1.76 2x0iA1 LYS 243 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 2x0iA1 LYS 243 HE2 -0.16 -0.24 0.06 -0.04 2.99 2.61 2x0iA1 LYS 243 HE3 -0.14 0.05 -0.05 -0.04 2.99 2.80 2x0iA1 GLY 244 H 0.00 0.29 -0.31 -0.55 8.43 7.87 2x0iA1 GLY 244 HA2 -0.00 0.09 0.32 -0.51 4.01 3.90 2x0iA1 GLY 244 HA3 -0.01 0.12 0.79 -0.51 4.01 4.40 2x0iA1 ALA 245 H -0.02 0.30 -0.25 -0.55 8.40 7.88 2x0iA1 ALA 245 HA -0.01 0.06 0.44 -0.75 4.34 4.09 2x0iA1 ALA 245 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.27 2x0iA1 THR 246 H -0.01 0.19 0.11 -0.55 8.28 8.02 2x0iA1 THR 246 HA -0.02 0.12 0.82 -0.75 4.39 4.57 2x0iA1 THR 246 HB 0.03 -0.03 -0.02 -0.04 4.32 4.26 2x0iA1 THR 246 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 2x0iA1 ILE 247 H -0.11 0.05 0.09 -0.55 8.25 7.73 2x0iA1 ILE 247 HA -0.10 0.21 0.92 -0.75 4.18 4.45 2x0iA1 ILE 247 HB -0.77 -0.01 0.03 -0.04 1.89 1.10 2x0iA1 ILE 247 HG12 -0.15 -0.00 -0.40 -0.04 1.49 0.90 2x0iA1 ILE 247 HG13 -0.18 -0.06 -0.66 -0.04 1.21 0.27 2x0iA1 ILE 247 HG23 -0.28 0.01 -0.23 -0.04 0.93 0.39 2x0iA1 ILE 247 HD13 -0.24 0.03 -0.14 -0.04 0.88 0.50 2x0iA1 PHE 248 H -0.24 0.12 0.14 -0.55 8.34 7.80 2x0iA1 PHE 248 HA 0.04 0.13 0.26 -0.75 4.62 4.30 2x0iA1 PHE 248 HB2 0.03 -0.03 0.11 -0.04 3.15 3.21 2x0iA1 PHE 248 HB3 0.03 0.10 0.02 -0.04 3.06 3.17 2x0iA1 PHE 248 HD2 0.04 0.01 0.00 -0.04 7.28 7.29 2x0iA1 PHE 248 HE2 0.01 0.05 -0.02 -0.04 7.38 7.39 2x0iA1 PHE 248 HZ -0.01 0.05 -0.02 -0.04 7.32 7.30 2x0iA1 GLY 249 H 0.14 0.02 -0.07 -0.55 8.43 7.97 2x0iA1 GLY 249 HA2 0.10 0.11 0.44 -0.51 4.01 4.15 2x0iA1 GLY 249 HA3 0.08 0.04 0.22 -0.51 4.01 3.85 2x0iA1 PRO 250 HA 0.04 -0.03 0.34 -0.51 4.44 4.28 2x0iA1 PRO 250 HB2 0.03 0.16 -0.07 -0.04 2.28 2.36 2x0iA1 PRO 250 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 2x0iA1 PRO 250 HG2 0.01 0.21 -0.42 -0.04 2.03 1.79 2x0iA1 PRO 250 HG3 0.04 0.01 -0.10 -0.04 2.03 1.95 2x0iA1 PRO 250 HD2 0.03 -0.13 -0.71 -0.04 3.68 2.83 2x0iA1 PRO 250 HD3 0.05 0.06 -0.11 -0.04 3.65 3.62 2x0iA1 ALA 251 H 0.08 0.51 -0.28 -0.55 8.40 8.17 2x0iA1 ALA 251 HA 0.10 0.00 0.29 -0.75 4.34 3.99 2x0iA1 ALA 251 HB3 0.13 0.03 -0.10 -0.04 1.41 1.43 2x0iA1 VAL 252 H 0.13 0.50 -0.06 -0.55 8.24 8.26 2x0iA1 VAL 252 HA 0.19 0.06 0.35 -0.75 4.13 3.98 2x0iA1 VAL 252 HB 0.11 0.06 0.14 -0.04 2.12 2.38 2x0iA1 VAL 252 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.96 2x0iA1 VAL 252 HG23 0.08 0.04 0.04 -0.04 0.95 1.07 2x0iA1 ALA 253 H 0.09 0.50 -0.17 -0.55 8.40 8.28 2x0iA1 ALA 253 HA 0.05 0.02 0.30 -0.75 4.34 3.95 2x0iA1 ALA 253 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 2x0iA1 ILE 254 H 0.07 0.62 -0.11 -0.55 8.25 8.29 2x0iA1 ILE 254 HA 0.04 -0.08 0.39 -0.75 4.18 3.78 2x0iA1 ILE 254 HB 0.11 0.19 0.15 -0.04 1.89 2.31 2x0iA1 ILE 254 HG12 0.03 -0.09 -0.02 -0.04 1.49 1.36 2x0iA1 ILE 254 HG13 0.04 0.14 0.06 -0.04 1.21 1.41 2x0iA1 ILE 254 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.80 2x0iA1 ILE 254 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 2x0iA1 TYR 255 H 0.22 0.73 -0.12 -0.55 8.29 8.56 2x0iA1 TYR 255 HA 0.05 -0.03 0.40 -0.75 4.56 4.23 2x0iA1 TYR 255 HB2 0.04 -0.03 -0.03 -0.04 3.06 3.00 2x0iA1 TYR 255 HB3 0.04 0.07 0.15 -0.04 2.98 3.20 2x0iA1 TYR 255 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.04 2x0iA1 TYR 255 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 2x0iA1 ARG 256 H 0.01 0.70 -0.06 -0.55 8.46 8.55 2x0iA1 ARG 256 HA -0.52 0.01 0.27 -0.75 4.34 3.35 2x0iA1 ARG 256 HB2 -0.03 0.07 0.13 -0.04 1.90 2.03 2x0iA1 ARG 256 HB3 -0.08 -0.05 -0.04 -0.04 1.80 1.59 2x0iA1 ARG 256 HG2 0.07 0.08 -0.02 -0.04 1.67 1.76 2x0iA1 ARG 256 HG3 0.03 -0.06 -0.05 -0.04 1.67 1.54 2x0iA1 ARG 256 HD2 -0.29 0.01 -0.04 -0.04 3.22 2.86 2x0iA1 ARG 256 HD3 0.05 0.00 -0.04 -0.04 3.22 3.19 2x0iA1 MET 257 H -0.04 0.47 -0.23 -0.55 8.47 8.12 2x0iA1 MET 257 HA -0.05 0.01 0.45 -0.75 4.52 4.18 2x0iA1 MET 257 HB2 0.02 0.11 0.07 -0.04 2.15 2.31 2x0iA1 MET 257 HB3 0.07 -0.03 -0.09 -0.04 2.03 1.94 2x0iA1 MET 257 HG2 -0.04 -0.03 -0.09 -0.04 2.63 2.43 2x0iA1 MET 257 HG3 -0.01 0.14 -0.05 -0.04 2.56 2.60 2x0iA1 MET 257 HE3 -0.05 -0.02 0.04 -0.04 2.10 2.03 2x0iA1 VAL 258 H -0.02 0.62 -0.04 -0.55 8.24 8.26 2x0iA1 VAL 258 HA 0.01 -0.01 0.31 -0.75 4.13 3.68 2x0iA1 VAL 258 HB 0.05 0.09 0.08 -0.04 2.12 2.30 2x0iA1 VAL 258 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 2x0iA1 VAL 258 HG23 0.02 0.08 -0.04 -0.04 0.95 0.96 2x0iA1 LYS 259 H -0.19 0.82 -0.14 -0.55 8.42 8.36 2x0iA1 LYS 259 HA -0.06 0.02 0.36 -0.75 4.32 3.89 2x0iA1 LYS 259 HB2 -0.56 0.04 0.00 -0.04 1.87 1.32 2x0iA1 LYS 259 HB3 -0.32 0.09 0.09 -0.04 1.79 1.60 2x0iA1 LYS 259 HG2 -0.09 -0.04 -0.26 -0.04 1.46 1.02 2x0iA1 LYS 259 HG3 -0.06 0.02 -0.04 -0.04 1.46 1.34 2x0iA1 LYS 259 HD2 -0.30 0.01 -0.08 -0.04 1.69 1.28 2x0iA1 LYS 259 HD3 -0.21 -0.03 -0.05 -0.04 1.68 1.34 2x0iA1 LYS 259 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.92 2x0iA1 LYS 259 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2x0iA1 ALA 260 H -0.11 0.52 -0.18 -0.55 8.40 8.08 2x0iA1 ALA 260 HA -0.05 -0.07 0.30 -0.75 4.34 3.76 2x0iA1 ALA 260 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 2x0iA1 VAL 261 H -0.02 0.36 -0.52 -0.55 8.24 7.51 2x0iA1 VAL 261 HA -0.01 0.05 0.52 -0.75 4.13 3.93 2x0iA1 VAL 261 HB 0.03 0.04 0.09 -0.04 2.12 2.23 2x0iA1 VAL 261 HG13 0.05 0.04 -0.09 -0.04 0.97 0.93 2x0iA1 VAL 261 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 2x0iA1 VAL 262 H -0.00 0.73 0.14 -0.55 8.24 8.56 2x0iA1 VAL 262 HA 0.01 0.06 0.40 -0.75 4.13 3.85 2x0iA1 VAL 262 HB 0.02 -0.00 0.06 -0.04 2.12 2.15 2x0iA1 VAL 262 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 2x0iA1 VAL 262 HG23 0.01 0.12 -0.00 -0.04 0.95 1.04 2x0iA1 GLU 263 H -0.01 0.41 -0.40 -0.55 8.60 8.06 2x0iA1 GLU 263 HA 0.00 0.20 0.80 -0.75 4.29 4.53 2x0iA1 GLU 263 HB2 -0.01 0.14 -0.01 -0.04 2.09 2.17 2x0iA1 GLU 263 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 2x0iA1 GLU 263 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 2x0iA1 GLU 263 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.15 2x0iA1 ASP 264 H -0.01 0.37 -0.49 -0.55 8.40 7.73 2x0iA1 ASP 264 HA -0.01 -0.08 0.44 -0.75 4.63 4.22 2x0iA1 ASP 264 HB2 -0.00 0.07 0.02 -0.04 2.71 2.75 2x0iA1 ASP 264 HB3 -0.00 0.12 0.09 -0.04 2.70 2.87 2x0iA1 THR 265 H -0.02 0.32 -0.06 -0.55 8.28 7.97 2x0iA1 THR 265 HA -0.01 0.18 0.42 -0.75 4.39 4.23 2x0iA1 THR 265 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 2x0iA1 THR 265 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 2x0iA1 GLY 266 H -0.03 0.22 0.05 -0.55 8.43 8.13 2x0iA1 GLY 266 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2x0iA1 GLY 266 HA3 -0.01 0.03 0.47 -0.51 4.01 3.98 2x0iA1 GLU 267 H -0.03 -0.04 -0.28 -0.55 8.60 7.71 2x0iA1 GLU 267 HA 0.01 0.07 0.30 -0.75 4.29 3.92 2x0iA1 GLU 267 HB2 -0.03 -0.05 -0.02 -0.04 2.09 1.94 2x0iA1 GLU 267 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2x0iA1 GLU 267 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2x0iA1 GLU 267 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.23 2x0iA1 ILE 268 H 0.07 0.14 0.17 -0.55 8.25 8.08 2x0iA1 ILE 268 HA -0.10 0.52 1.23 -0.75 4.18 5.08 2x0iA1 ILE 268 HB 0.20 -0.04 0.15 -0.04 1.89 2.16 2x0iA1 ILE 268 HG12 0.02 -0.08 -0.14 -0.04 1.49 1.25 2x0iA1 ILE 268 HG13 -0.01 0.15 -0.22 -0.04 1.21 1.09 2x0iA1 ILE 268 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 2x0iA1 ILE 268 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.88 2x0iA1 ILE 269 H -0.25 0.61 0.26 -0.55 8.25 8.32 2x0iA1 ILE 269 HA -0.39 0.20 0.89 -0.75 4.18 4.12 2x0iA1 ILE 269 HB -0.18 -0.01 -0.08 -0.04 1.89 1.58 2x0iA1 ILE 269 HG12 -0.05 0.08 -0.29 -0.04 1.49 1.19 2x0iA1 ILE 269 HG13 -0.09 -0.06 -0.61 -0.04 1.21 0.41 2x0iA1 ILE 269 HG23 -0.14 0.02 -0.19 -0.04 0.93 0.58 2x0iA1 ILE 269 HD13 -0.08 -0.00 -0.21 -0.04 0.88 0.55 2x0iA1 PRO 270 HA -0.42 0.09 0.26 -0.51 4.44 3.85 2x0iA1 PRO 270 HB2 -0.23 -0.14 -0.05 -0.04 2.28 1.83 2x0iA1 PRO 270 HB3 -0.39 0.08 -0.04 -0.04 2.02 1.63 2x0iA1 PRO 270 HG2 -0.24 -0.11 -0.05 -0.04 2.03 1.59 2x0iA1 PRO 270 HG3 -0.36 0.02 0.01 -0.04 2.03 1.66 2x0iA1 PRO 270 HD2 -0.59 0.16 0.22 -0.04 3.68 3.44 2x0iA1 PRO 270 HD3 -2.12 0.16 0.07 -0.04 3.65 1.71 2x0iA1 THR 271 H -0.21 0.59 0.35 -0.55 8.28 8.46 2x0iA1 THR 271 HA -0.10 0.06 0.93 -0.75 4.39 4.53 2x0iA1 THR 271 HB -0.18 0.02 0.02 -0.04 4.32 4.14 2x0iA1 THR 271 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 2x0iA1 SER 272 H -0.01 0.62 0.27 -0.55 8.46 8.79 2x0iA1 SER 272 HA -0.03 0.11 0.43 -0.75 4.49 4.25 2x0iA1 SER 272 HB2 -0.01 -0.11 -0.11 -0.04 3.95 3.68 2x0iA1 SER 272 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2x0iA1 MET 273 H -0.03 0.55 0.30 -0.55 8.47 8.75 2x0iA1 MET 273 HA -0.02 0.24 1.04 -0.75 4.52 5.03 2x0iA1 MET 273 HB2 -0.06 0.01 -0.00 -0.04 2.15 2.06 2x0iA1 MET 273 HB3 -0.09 0.12 -0.08 -0.04 2.03 1.94 2x0iA1 MET 273 HG2 -0.02 0.13 -0.28 -0.04 2.63 2.42 2x0iA1 MET 273 HG3 -0.09 -0.06 -0.52 -0.04 2.56 1.85 2x0iA1 MET 273 HE3 -0.10 -0.01 -0.21 -0.04 2.10 1.74 2x0iA1 ILE 274 H -0.20 0.33 0.21 -0.55 8.25 8.03 2x0iA1 ILE 274 HA -0.14 0.14 0.56 -0.75 4.18 3.99 2x0iA1 ILE 274 HB -0.78 0.05 0.22 -0.04 1.89 1.35 2x0iA1 ILE 274 HG12 -1.07 0.09 -0.04 -0.04 1.49 0.43 2x0iA1 ILE 274 HG13 -0.17 -0.09 -0.16 -0.04 1.21 0.75 2x0iA1 ILE 274 HG23 -1.08 -0.02 -0.18 -0.04 0.93 -0.38 2x0iA1 ILE 274 HD13 -0.18 0.00 -0.05 -0.04 0.88 0.61 2x0iA1 LEU 275 H -0.06 0.55 0.37 -0.55 8.37 8.69 2x0iA1 LEU 275 HA -0.06 0.10 0.83 -0.75 4.35 4.47 2x0iA1 LEU 275 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 2x0iA1 LEU 275 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 2x0iA1 LEU 275 HG -0.00 0.17 -0.01 -0.04 1.64 1.75 2x0iA1 LEU 275 HD13 0.09 0.01 -0.12 -0.04 0.93 0.86 2x0iA1 LEU 275 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 2x0iA1 GLN 276 H -0.05 0.13 0.10 -0.55 8.47 8.11 2x0iA1 GLN 276 HA -0.00 0.09 0.95 -0.75 4.36 4.65 2x0iA1 GLN 276 HB2 -0.04 -0.00 0.19 -0.04 2.15 2.26 2x0iA1 GLN 276 HB3 0.00 0.04 0.22 -0.04 2.02 2.24 2x0iA1 GLN 276 HG2 -0.15 -0.04 -0.63 -0.04 2.40 1.55 2x0iA1 GLN 276 HG3 -0.09 0.03 -0.05 -0.04 2.39 2.25 2x0iA1 GLN 276 HE21 0.22 0.04 0.01 -0.04 6.97 7.20 2x0iA1 GLN 276 HE22 0.09 -0.01 0.02 -0.04 7.69 7.75 2x0iA1 GLY 277 H 0.01 0.57 0.02 -0.55 8.43 8.48 2x0iA1 GLY 277 HA2 0.00 0.01 0.22 -0.51 4.01 3.73 2x0iA1 GLY 277 HA3 -0.02 0.22 0.90 -0.51 4.01 4.60 2x0iA1 GLU 278 H -0.03 0.05 -0.03 -0.55 8.60 8.03 2x0iA1 GLU 278 HA -0.19 0.02 0.36 -0.75 4.29 3.73 2x0iA1 GLU 278 HB2 0.05 -0.01 0.10 -0.04 2.09 2.18 2x0iA1 GLU 278 HB3 -0.32 0.06 0.01 -0.04 1.99 1.70 2x0iA1 GLU 278 HG2 -0.09 0.08 0.02 -0.04 2.34 2.30 2x0iA1 GLU 278 HG3 -0.12 0.03 0.04 -0.04 2.34 2.24 2x0iA1 TYR 279 H -0.30 0.14 0.21 -0.55 8.29 7.78 2x0iA1 TYR 279 HA 0.00 0.01 0.36 -0.75 4.56 4.18 2x0iA1 TYR 279 HB2 0.01 0.18 0.04 -0.04 3.06 3.24 2x0iA1 TYR 279 HB3 0.01 -0.03 0.18 -0.04 2.98 3.10 2x0iA1 TYR 279 HD2 0.01 0.04 -0.15 -0.04 7.15 7.01 2x0iA1 TYR 279 HE2 0.00 0.05 -0.00 -0.04 6.85 6.86 2x0iA1 GLY 280 H 0.02 0.45 -0.23 -0.55 8.43 8.12 2x0iA1 GLY 280 HA2 0.02 0.02 0.25 -0.51 4.01 3.80 2x0iA1 GLY 280 HA3 0.04 0.04 0.52 -0.51 4.01 4.10 2x0iA1 ILE 282 H 0.07 0.35 -0.41 -0.55 8.25 7.71 2x0iA1 ILE 282 HA 0.04 0.17 0.78 -0.75 4.18 4.41 2x0iA1 ILE 282 HB 0.09 0.10 -0.06 -0.04 1.89 1.98 2x0iA1 ILE 282 HG12 0.04 0.04 -0.22 -0.04 1.49 1.32 2x0iA1 ILE 282 HG13 0.10 0.08 -0.42 -0.04 1.21 0.93 2x0iA1 ILE 282 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.70 2x0iA1 ILE 282 HD13 0.04 -0.04 -0.26 -0.04 0.88 0.58 2x0iA1 GLU 283 H 0.03 0.30 0.10 -0.55 8.60 8.48 2x0iA1 GLU 283 HA 0.03 0.18 0.36 -0.75 4.29 4.11 2x0iA1 GLU 283 HB2 0.05 0.06 -0.02 -0.04 2.09 2.14 2x0iA1 GLU 283 HB3 0.03 -0.07 -0.02 -0.04 1.99 1.88 2x0iA1 GLU 283 HG2 0.03 -0.09 -0.61 -0.04 2.34 1.62 2x0iA1 GLU 283 HG3 0.03 0.05 -0.13 -0.04 2.34 2.24 2x0iA1 ASN 284 H 0.07 0.29 0.26 -0.55 8.53 8.60 2x0iA1 ASN 284 HA 0.26 0.04 0.35 -0.75 4.76 4.66 2x0iA1 ASN 284 HB2 0.12 -0.07 -0.15 -0.04 2.88 2.73 2x0iA1 ASN 284 HB3 0.08 0.11 0.24 -0.04 2.79 3.17 2x0iA1 ASN 284 HD21 0.20 0.05 0.03 -0.04 7.03 7.27 2x0iA1 ASN 284 HD22 0.10 -0.03 0.04 -0.04 7.74 7.81 2x0iA1 VAL 285 H 0.09 0.24 0.03 -0.55 8.24 8.06 2x0iA1 VAL 285 HA -0.16 0.11 0.59 -0.75 4.13 3.91 2x0iA1 VAL 285 HB -0.01 -0.05 -0.34 -0.04 2.12 1.69 2x0iA1 VAL 285 HG13 -0.02 -0.05 -0.30 -0.04 0.97 0.56 2x0iA1 VAL 285 HG23 -0.12 0.10 -0.06 -0.04 0.95 0.83 2x0iA1 ALA 286 H 0.10 0.19 0.10 -0.55 8.40 8.24 2x0iA1 ALA 286 HA 0.02 0.38 0.77 -0.75 4.34 4.76 2x0iA1 ALA 286 HB3 0.10 0.05 -0.11 -0.04 1.41 1.41 2x0iA1 VAL 287 H -0.00 0.63 0.27 -0.55 8.24 8.58 2x0iA1 VAL 287 HA 0.01 -0.01 0.29 -0.75 4.13 3.66 2x0iA1 VAL 287 HB 0.01 0.14 -0.26 -0.04 2.12 1.97 2x0iA1 VAL 287 HG13 -0.00 0.03 -0.26 -0.04 0.97 0.70 2x0iA1 VAL 287 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2x0iA1 GLY 288 H -0.02 0.24 -0.02 -0.55 8.43 8.07 2x0iA1 GLY 288 HA2 -0.07 0.23 0.24 -0.51 4.01 3.90 2x0iA1 GLY 288 HA3 -0.07 0.02 0.25 -0.51 4.01 3.70 2x0iA1 VAL 289 H -0.11 0.72 0.45 -0.55 8.24 8.75 2x0iA1 VAL 289 HA -0.14 0.11 0.88 -0.75 4.13 4.22 2x0iA1 VAL 289 HB -0.02 0.08 0.05 -0.04 2.12 2.19 2x0iA1 VAL 289 HG13 -0.08 -0.01 -0.37 -0.04 0.97 0.47 2x0iA1 VAL 289 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 2x0iA1 PRO 290 HA -0.50 -0.05 0.26 -0.51 4.44 3.65 2x0iA1 PRO 290 HB2 -0.05 0.11 0.02 -0.04 2.28 2.32 2x0iA1 PRO 290 HB3 -0.40 0.05 -0.05 -0.04 2.02 1.58 2x0iA1 PRO 290 HG2 0.11 0.07 0.00 -0.04 2.03 2.18 2x0iA1 PRO 290 HG3 -0.09 -0.02 -0.01 -0.04 2.03 1.87 2x0iA1 PRO 290 HD2 -0.02 0.16 0.18 -0.04 3.68 3.95 2x0iA1 PRO 290 HD3 -0.10 0.05 0.16 -0.04 3.65 3.72 2x0iA1 ALA 291 H -0.32 0.27 0.15 -0.55 8.40 7.95 2x0iA1 ALA 291 HA -0.13 -0.08 0.98 -0.75 4.34 4.35 2x0iA1 ALA 291 HB3 -0.21 0.03 -0.03 -0.04 1.41 1.15 2x0iA1 LYS 292 H -0.13 0.61 0.30 -0.55 8.42 8.64 2x0iA1 LYS 292 HA -0.09 0.36 0.95 -0.75 4.32 4.79 2x0iA1 LYS 292 HB2 -0.06 -0.08 0.04 -0.04 1.87 1.73 2x0iA1 LYS 292 HB3 -0.08 -0.06 0.05 -0.04 1.79 1.67 2x0iA1 LYS 292 HG2 -0.04 0.33 -0.09 -0.04 1.46 1.62 2x0iA1 LYS 292 HG3 -0.03 -0.09 -0.04 -0.04 1.46 1.26 2x0iA1 LYS 292 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 2x0iA1 LYS 292 HD3 -0.04 -0.06 -0.14 -0.04 1.68 1.40 2x0iA1 LYS 292 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 2x0iA1 LYS 292 HE3 -0.02 0.20 0.12 -0.04 2.99 3.25 2x0iA1 LEU 293 H -0.11 0.65 0.16 -0.55 8.37 8.52 2x0iA1 LEU 293 HA -0.19 0.47 0.97 -0.75 4.35 4.84 2x0iA1 LEU 293 HB2 -0.10 -0.09 -0.03 -0.04 1.64 1.38 2x0iA1 LEU 293 HB3 -0.12 0.05 -0.10 -0.04 1.64 1.43 2x0iA1 LEU 293 HG -0.17 -0.01 -0.15 -0.04 1.64 1.27 2x0iA1 LEU 293 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.66 2x0iA1 LEU 293 HD23 -0.41 -0.01 -0.44 -0.04 0.89 -0.01 2x0iA1 GLY 294 H -0.08 0.62 0.32 -0.55 8.43 8.75 2x0iA1 GLY 294 HA2 -0.03 0.11 0.60 -0.51 4.01 4.17 2x0iA1 GLY 294 HA3 -0.03 0.01 0.33 -0.51 4.01 3.80 2x0iA1 LYS 295 H -0.01 0.16 0.23 -0.55 8.42 8.25 2x0iA1 LYS 295 HA 0.01 0.26 0.42 -0.75 4.32 4.26 2x0iA1 LYS 295 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 2x0iA1 LYS 295 HB3 0.00 0.04 0.19 -0.04 1.79 1.98 2x0iA1 LYS 295 HG2 -0.00 -0.08 0.12 -0.04 1.46 1.46 2x0iA1 LYS 295 HG3 -0.00 0.03 -0.14 -0.04 1.46 1.30 2x0iA1 LYS 295 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2x0iA1 LYS 295 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 2x0iA1 LYS 295 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2x0iA1 LYS 295 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2x0iA1 ASN 296 H -0.01 -0.02 -0.44 -0.55 8.53 7.52 2x0iA1 ASN 296 HA 0.01 0.21 0.68 -0.75 4.76 4.91 2x0iA1 ASN 296 HB2 -0.02 -0.03 -0.06 -0.04 2.88 2.74 2x0iA1 ASN 296 HB3 -0.00 0.01 0.08 -0.04 2.79 2.83 2x0iA1 ASN 296 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 2x0iA1 ASN 296 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2x0iA1 GLY 297 H 0.00 0.54 -0.31 -0.55 8.43 8.12 2x0iA1 GLY 297 HA2 0.10 -0.04 0.33 -0.51 4.01 3.88 2x0iA1 GLY 297 HA3 0.09 0.32 0.90 -0.51 4.01 4.81 2x0iA1 ALA 298 H -0.15 0.58 0.30 -0.55 8.40 8.59 2x0iA1 ALA 298 HA -0.32 0.42 0.99 -0.75 4.34 4.68 2x0iA1 ALA 298 HB3 -0.82 -0.03 -0.11 -0.04 1.41 0.41 2x0iA1 GLU 301 H -0.18 0.27 0.22 -0.55 8.60 8.37 2x0iA1 GLU 301 HA -0.10 0.10 0.69 -0.75 4.29 4.23 2x0iA1 GLU 301 HB2 -0.08 -0.01 -0.03 -0.04 2.09 1.93 2x0iA1 GLU 301 HB3 -0.06 0.00 -0.06 -0.04 1.99 1.83 2x0iA1 GLU 301 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 2x0iA1 GLU 301 HG3 -0.08 0.05 -0.67 -0.04 2.34 1.61 2x0iA1 VAL 302 H -0.07 0.15 0.07 -0.55 8.24 7.84 2x0iA1 VAL 302 HA -0.06 0.08 0.38 -0.75 4.13 3.77 2x0iA1 VAL 302 HB -0.04 -0.05 0.10 -0.04 2.12 2.09 2x0iA1 VAL 302 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 2x0iA1 VAL 302 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2x0iA1 ALA 303 H -0.06 0.18 0.39 -0.55 8.40 8.36 2x0iA1 ALA 303 HA -0.02 0.04 0.52 -0.75 4.34 4.12 2x0iA1 ALA 303 HB3 -0.02 0.00 -0.22 -0.04 1.41 1.13 2x0iA1 ASP 304 H -0.00 0.16 0.12 -0.55 8.40 8.12 2x0iA1 ASP 304 HA -0.00 0.05 0.58 -0.75 4.63 4.51 2x0iA1 ASP 304 HB2 -0.01 0.00 0.17 -0.04 2.71 2.83 2x0iA1 ASP 304 HB3 -0.03 -0.04 -0.00 -0.04 2.70 2.59 2x0iA1 ILE 305 H 0.12 0.30 0.15 -0.55 8.25 8.27 2x0iA1 ILE 305 HA 0.08 0.13 0.77 -0.75 4.18 4.40 2x0iA1 ILE 305 HB 0.17 -0.01 -0.02 -0.04 1.89 1.99 2x0iA1 ILE 305 HG12 0.11 0.10 -0.16 -0.04 1.49 1.49 2x0iA1 ILE 305 HG13 0.10 -0.04 -0.78 -0.04 1.21 0.45 2x0iA1 ILE 305 HG23 0.16 0.02 -0.16 -0.04 0.93 0.90 2x0iA1 ILE 305 HD13 0.26 -0.01 -0.13 -0.04 0.88 0.95 2x0iA1 LYS 306 H 0.07 0.15 0.07 -0.55 8.42 8.16 2x0iA1 LYS 306 HA 0.12 0.05 0.56 -0.75 4.32 4.29 2x0iA1 LYS 306 HB2 0.04 0.01 0.09 -0.04 1.87 1.98 2x0iA1 LYS 306 HB3 0.05 0.02 -0.06 -0.04 1.79 1.76 2x0iA1 LYS 306 HG2 0.03 0.00 0.00 -0.04 1.46 1.46 2x0iA1 LYS 306 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 2x0iA1 LYS 306 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2x0iA1 LYS 306 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2x0iA1 LYS 306 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2x0iA1 LYS 306 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2x0iA1 LEU 307 H 0.13 0.19 0.20 -0.55 8.37 8.35 2x0iA1 LEU 307 HA 0.07 0.15 0.86 -0.75 4.35 4.67 2x0iA1 LEU 307 HB2 0.08 0.02 0.01 -0.04 1.64 1.71 2x0iA1 LEU 307 HB3 0.06 -0.13 0.02 -0.04 1.64 1.55 2x0iA1 LEU 307 HG 0.15 0.18 -0.21 -0.04 1.64 1.72 2x0iA1 LEU 307 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 2x0iA1 LEU 307 HD23 0.11 0.02 -0.12 -0.04 0.89 0.86 2x0iA1 SER 308 H 0.02 0.10 0.11 -0.55 8.46 8.14 2x0iA1 SER 308 HA -0.01 0.13 0.46 -0.75 4.49 4.32 2x0iA1 SER 308 HB2 -0.03 0.14 0.17 -0.04 3.95 4.18 2x0iA1 SER 308 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.98 2x0iA1 ASP 309 H -0.02 0.18 0.22 -0.55 8.40 8.24 2x0iA1 ASP 309 HA -0.00 0.20 0.60 -0.75 4.63 4.67 2x0iA1 ASP 309 HB2 -0.02 -0.04 0.18 -0.04 2.71 2.79 2x0iA1 ASP 309 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 2x0iA1 GLU 310 H -0.05 0.09 -0.02 -0.55 8.60 8.08 2x0iA1 GLU 310 HA -0.08 0.15 0.48 -0.75 4.29 4.09 2x0iA1 GLU 310 HB2 -0.06 0.03 0.11 -0.04 2.09 2.13 2x0iA1 GLU 310 HB3 -0.09 -0.01 0.02 -0.04 1.99 1.87 2x0iA1 GLU 310 HG2 -0.14 -0.03 0.04 -0.04 2.34 2.18 2x0iA1 GLU 310 HG3 -0.08 0.05 0.07 -0.04 2.34 2.33 2x0iA1 GLU 311 H -0.05 -0.02 -0.61 -0.55 8.60 7.37 2x0iA1 GLU 311 HA -0.23 0.08 0.34 -0.75 4.29 3.73 2x0iA1 GLU 311 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 2x0iA1 GLU 311 HB3 0.08 0.08 -0.09 -0.04 1.99 2.02 2x0iA1 GLU 311 HG2 0.33 0.07 0.01 -0.04 2.34 2.71 2x0iA1 GLU 311 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2x0iA1 ILE 312 H -0.04 0.38 -0.35 -0.55 8.25 7.69 2x0iA1 ILE 312 HA -0.04 0.07 0.45 -0.75 4.18 3.91 2x0iA1 ILE 312 HB 0.00 0.09 0.11 -0.04 1.89 2.05 2x0iA1 ILE 312 HG12 0.03 0.29 0.11 -0.04 1.49 1.88 2x0iA1 ILE 312 HG13 0.07 -0.02 0.07 -0.04 1.21 1.29 2x0iA1 ILE 312 HG23 0.08 -0.01 0.02 -0.04 0.93 0.97 2x0iA1 ILE 312 HD13 0.18 -0.03 0.02 -0.04 0.88 1.01 2x0iA1 GLU 313 H -0.09 0.30 -0.21 -0.55 8.60 8.05 2x0iA1 GLU 313 HA -0.06 0.09 0.47 -0.75 4.29 4.03 2x0iA1 GLU 313 HB2 -0.11 0.09 0.19 -0.04 2.09 2.22 2x0iA1 GLU 313 HB3 -0.08 -0.01 0.02 -0.04 1.99 1.88 2x0iA1 GLU 313 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 2x0iA1 GLU 313 HG3 -0.04 0.00 0.04 -0.04 2.34 2.30 2x0iA1 LYS 314 H -0.31 0.44 -0.14 -0.55 8.42 7.87 2x0iA1 LYS 314 HA -0.28 0.02 0.33 -0.75 4.32 3.63 2x0iA1 LYS 314 HB2 -1.47 0.09 0.08 -0.04 1.87 0.52 2x0iA1 LYS 314 HB3 -1.53 0.03 0.00 -0.04 1.79 0.25 2x0iA1 LYS 314 HG2 -0.34 -0.02 0.03 -0.04 1.46 1.09 2x0iA1 LYS 314 HG3 -0.40 0.19 0.07 -0.04 1.46 1.27 2x0iA1 LYS 314 HD2 -0.60 -0.05 -0.05 -0.04 1.69 0.95 2x0iA1 LYS 314 HD3 -0.48 0.04 -0.02 -0.04 1.68 1.18 2x0iA1 LYS 314 HE2 -0.15 0.02 -0.00 -0.04 2.99 2.83 2x0iA1 LYS 314 HE3 -0.17 -0.05 -0.04 -0.04 2.99 2.69 2x0iA1 LEU 315 H -0.17 0.31 -0.54 -0.55 8.37 7.42 2x0iA1 LEU 315 HA 0.21 -0.03 0.50 -0.75 4.35 4.27 2x0iA1 LEU 315 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 2x0iA1 LEU 315 HB3 -0.04 0.16 0.15 -0.04 1.64 1.87 2x0iA1 LEU 315 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 2x0iA1 LEU 315 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 2x0iA1 LEU 315 HD23 -0.41 0.01 -0.06 -0.04 0.89 0.40 2x0iA1 ARG 316 H -0.03 0.70 0.05 -0.55 8.46 8.62 2x0iA1 ARG 316 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 2x0iA1 ARG 316 HB2 -0.02 0.03 0.22 -0.04 1.90 2.09 2x0iA1 ARG 316 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 2x0iA1 ARG 316 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 2x0iA1 ARG 316 HG3 0.02 0.09 0.10 -0.04 1.67 1.84 2x0iA1 ARG 316 HD2 0.03 0.11 0.03 -0.04 3.22 3.35 2x0iA1 ARG 316 HD3 0.00 -0.10 -0.08 -0.04 3.22 3.00 2x0iA1 ASN 317 H -0.05 0.84 -0.08 -0.55 8.53 8.70 2x0iA1 ASN 317 HA -0.01 0.02 0.51 -0.75 4.76 4.52 2x0iA1 ASN 317 HB2 -0.05 0.14 0.14 -0.04 2.88 3.07 2x0iA1 ASN 317 HB3 -0.02 -0.07 -0.00 -0.04 2.79 2.66 2x0iA1 ASN 317 HD21 -0.06 -0.04 -0.07 -0.04 7.03 6.82 2x0iA1 ASN 317 HD22 -0.08 -0.00 -0.04 -0.04 7.74 7.58 2x0iA1 SER 318 H 0.02 0.51 -0.18 -0.55 8.46 8.27 2x0iA1 SER 318 HA 0.03 -0.06 0.40 -0.75 4.49 4.10 2x0iA1 SER 318 HB2 0.09 0.22 0.25 -0.04 3.95 4.47 2x0iA1 SER 318 HB3 0.06 -0.21 0.06 -0.04 3.93 3.80 2x0iA1 ALA 319 H 0.02 0.61 -0.17 -0.55 8.40 8.31 2x0iA1 ALA 319 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 2x0iA1 ALA 319 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 2x0iA1 LYS 320 H 0.00 0.54 -0.20 -0.55 8.42 8.21 2x0iA1 LYS 320 HA -0.00 0.03 0.44 -0.75 4.32 4.03 2x0iA1 LYS 320 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 2x0iA1 LYS 320 HB3 -0.00 0.13 0.24 -0.04 1.79 2.12 2x0iA1 LYS 320 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2x0iA1 LYS 320 HG3 0.00 -0.05 -0.20 -0.04 1.46 1.17 2x0iA1 LYS 320 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 2x0iA1 LYS 320 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2x0iA1 LYS 320 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2x0iA1 LYS 320 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2x0iA1 ILE 321 H 0.00 0.60 0.01 -0.55 8.25 8.32 2x0iA1 ILE 321 HA 0.00 0.01 0.45 -0.75 4.18 3.88 2x0iA1 ILE 321 HB 0.01 0.09 0.17 -0.04 1.89 2.13 2x0iA1 ILE 321 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 2x0iA1 ILE 321 HG13 0.01 0.15 0.08 -0.04 1.21 1.41 2x0iA1 ILE 321 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.76 2x0iA1 ILE 321 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2x0iA1 LEU 322 H 0.00 0.68 -0.11 -0.55 8.37 8.39 2x0iA1 LEU 322 HA -0.01 -0.08 0.45 -0.75 4.35 3.96 2x0iA1 LEU 322 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 2x0iA1 LEU 322 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 2x0iA1 LEU 322 HG 0.01 0.07 0.06 -0.04 1.64 1.74 2x0iA1 LEU 322 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 2x0iA1 LEU 322 HD23 0.01 -0.05 -0.05 -0.04 0.89 0.76 2x0iA1 ARG 323 H -0.02 0.74 -0.13 -0.55 8.46 8.50 2x0iA1 ARG 323 HA -0.08 0.01 0.45 -0.75 4.34 3.97 2x0iA1 ARG 323 HB2 -0.03 0.09 0.13 -0.04 1.90 2.05 2x0iA1 ARG 323 HB3 -0.02 0.04 0.19 -0.04 1.80 1.97 2x0iA1 ARG 323 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 2x0iA1 ARG 323 HG3 -0.02 -0.08 -0.05 -0.04 1.67 1.48 2x0iA1 ARG 323 HD2 -0.11 -0.07 0.14 -0.04 3.22 3.14 2x0iA1 ARG 323 HD3 -0.04 0.13 0.05 -0.04 3.22 3.32 2x0iA1 GLU 324 H -0.01 0.67 -0.07 -0.55 8.60 8.64 2x0iA1 GLU 324 HA -0.00 0.01 0.49 -0.75 4.29 4.04 2x0iA1 GLU 324 HB2 -0.00 0.19 0.26 -0.04 2.09 2.49 2x0iA1 GLU 324 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 2x0iA1 GLU 324 HG2 -0.00 0.19 0.04 -0.04 2.34 2.53 2x0iA1 GLU 324 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 2x0iA1 ARG 325 H -0.01 0.54 -0.05 -0.55 8.46 8.38 2x0iA1 ARG 325 HA -0.01 -0.03 0.28 -0.75 4.34 3.83 2x0iA1 ARG 325 HB2 -0.02 0.11 0.14 -0.04 1.90 2.10 2x0iA1 ARG 325 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.74 2x0iA1 ARG 325 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 2x0iA1 ARG 325 HG3 -0.00 0.38 0.15 -0.04 1.67 2.16 2x0iA1 ARG 325 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 2x0iA1 ARG 325 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2x0iA1 LEU 326 H -0.04 0.45 -0.40 -0.55 8.37 7.84 2x0iA1 LEU 326 HA 0.00 0.06 0.61 -0.75 4.35 4.27 2x0iA1 LEU 326 HB2 -0.11 0.19 0.21 -0.04 1.64 1.89 2x0iA1 LEU 326 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.48 2x0iA1 LEU 326 HG -0.11 -0.03 0.03 -0.04 1.64 1.49 2x0iA1 LEU 326 HD13 -0.58 0.01 0.02 -0.04 0.93 0.34 2x0iA1 LEU 326 HD23 -0.07 0.00 0.04 -0.04 0.89 0.82 2x0iA1 GLU 327 H -0.00 0.63 0.09 -0.55 8.60 8.77 2x0iA1 GLU 327 HA 0.03 -0.10 0.52 -0.75 4.29 3.99 2x0iA1 GLU 327 HB2 0.01 0.14 0.21 -0.04 2.09 2.41 2x0iA1 GLU 327 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2x0iA1 GLU 327 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 2x0iA1 GLU 327 HG3 -0.00 0.16 0.16 -0.04 2.34 2.61 2x0iA1 GLU 328 H 0.01 0.51 -0.23 -0.55 8.60 8.34 2x0iA1 GLU 328 HA 0.03 0.02 0.43 -0.75 4.29 4.02 2x0iA1 GLU 328 HB2 0.01 0.01 0.04 -0.04 2.09 2.12 2x0iA1 GLU 328 HB3 -0.01 0.24 0.03 -0.04 1.99 2.20 2x0iA1 GLU 328 HG2 0.02 -0.09 0.01 -0.04 2.34 2.24 2x0iA1 GLU 328 HG3 0.06 0.02 0.05 -0.04 2.34 2.43 2x0iA1 LEU 329 H 0.04 0.38 -0.70 -0.55 8.37 7.54 2x0iA1 LEU 329 HA -0.04 0.12 0.66 -0.75 4.35 4.34 2x0iA1 LEU 329 HB2 0.15 0.10 0.13 -0.04 1.64 1.97 2x0iA1 LEU 329 HB3 0.15 -0.03 0.08 -0.04 1.64 1.81 2x0iA1 LEU 329 HG -0.10 0.13 -0.05 -0.04 1.64 1.57 2x0iA1 LEU 329 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 2x0iA1 LEU 329 HD23 -0.58 -0.01 -0.12 -0.04 0.89 0.14 2x0iA1 GLY 330 H 0.05 0.27 -0.12 -0.55 8.43 8.08 2x0iA1 GLY 330 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2x0iA1 GLY 330 HA3 -0.09 0.13 0.64 -0.51 4.01 4.19 2x0iA1 TYR 331 H 0.15 0.36 -0.06 -0.55 8.29 8.19 2x0iA1 TYR 331 HA 0.06 0.26 0.68 -0.75 4.56 4.81 2x0iA1 TYR 331 HB2 0.04 0.00 -0.03 -0.04 3.06 3.03 2x0iA1 TYR 331 HB3 0.18 -0.01 -0.02 -0.04 2.98 3.09 2x0iA1 TYR 331 HD2 0.09 -0.01 -0.16 -0.04 7.15 7.03 2x0iA1 TYR 331 HE2 0.02 0.01 -0.06 -0.04 6.85 6.79