============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 8 0.840 50.220 41.760 -32.977 -99.200 -91.000 TYR 9 0.840 53.071 31.694 -35.725 -99.200 -91.000 HIS 10 0.900 56.737 32.744 -31.507 -99.200 -91.000 PHE 17 1.000 47.216 25.594 -32.047 -99.200 -91.000 PHE 23 1.000 43.385 22.140 -16.923 -99.200 -91.000 PHE 35 1.000 51.828 14.193 -12.845 -99.200 -91.000 HIS 37 0.900 49.500 4.090 -10.640 -99.200 -91.000 TRP 79 1.040 57.978 6.357 -20.551 -99.200 -91.000 TRP6 79 1.020 58.048 8.307 -21.884 -99.200 -91.000 PHE 84 1.000 57.262 21.829 -12.235 -99.200 -91.000 TYR 87 0.840 60.314 20.173 -3.821 -99.200 -91.000 PHE 89 1.000 51.860 19.508 -10.722 -99.200 -91.000 HIS 99 0.900 51.676 17.931 -2.724 -99.200 -91.000 PHE 109 1.000 34.269 18.514 -9.846 -99.200 -91.000 PHE 114 1.000 32.002 28.786 -13.863 -99.200 -91.000 TYR 115 0.840 37.738 27.332 -14.143 -99.200 -91.000 PHE 128 1.000 31.995 27.690 -8.301 -99.200 -91.000 TYR 134 0.840 33.978 30.240 0.859 -99.200 -91.000 TYR 144 0.840 38.087 20.656 -1.800 -99.200 -91.000 PHE 145 1.000 36.707 25.101 -0.015 -99.200 -91.000 HIS 149 0.900 42.275 28.384 1.682 -99.200 -91.000 PHE 155 1.000 57.513 30.777 -2.916 -99.200 -91.000 HIS 189 0.900 61.700 31.506 12.031 -99.200 -91.000 PHE 190 1.000 58.588 37.399 14.817 -99.200 -91.000 TYR 228 0.840 34.452 38.173 5.459 -99.200 -91.000 TYR 232 0.840 38.368 41.001 12.714 -99.200 -91.000 PHE 240 1.000 42.615 41.994 8.808 -99.200 -91.000 TYR 245 0.840 43.691 37.455 -2.291 -99.200 -91.000 PHE 260 1.000 42.200 52.762 14.249 -99.200 -91.000 PHE 284 1.000 46.738 34.371 -15.970 -99.200 -91.000 TYR 286 0.840 42.190 38.300 -7.749 -99.200 -91.000 HIS 289 0.900 40.675 30.955 -5.986 -99.200 -91.000 TYR 290 0.840 37.395 39.197 -11.259 -99.200 -91.000 PHE 298 1.000 23.756 38.416 -5.441 -99.200 -91.000 PHE 303 1.000 42.861 43.767 -10.613 -99.200 -91.000 TYR 309 0.840 45.828 46.749 1.217 -99.200 -91.000 TYR 318 0.840 45.489 50.638 11.307 -99.200 -91.000 TYR 327 0.840 60.702 35.440 -1.093 -99.200 -91.000 HIS 329 0.900 52.745 35.429 -1.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1cA1 SER 2 HA -0.07 -0.01 0.25 -0.75 4.49 3.91 1x1cA1 SER 2 HB2 -0.04 0.06 0.08 -0.04 3.95 4.01 1x1cA1 SER 2 HB3 -0.04 0.03 -0.02 -0.04 3.93 3.87 1x1cA1 ASN 3 H -0.05 0.35 0.17 -0.55 8.53 8.45 1x1cA1 ASN 3 HA -0.06 0.13 0.58 -0.75 4.76 4.66 1x1cA1 ASN 3 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 1x1cA1 ASN 3 HB3 -0.04 0.03 -0.00 -0.04 2.79 2.74 1x1cA1 ASN 3 HD21 -0.04 0.03 0.04 -0.04 7.03 7.02 1x1cA1 ASN 3 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.70 1x1cA1 ASN 4 H -0.06 0.19 -0.10 -0.55 8.53 8.02 1x1cA1 ASN 4 HA -0.05 0.17 0.61 -0.75 4.76 4.73 1x1cA1 ASN 4 HB2 -0.04 0.03 0.08 -0.04 2.88 2.91 1x1cA1 ASN 4 HB3 -0.04 0.05 -0.01 -0.04 2.79 2.74 1x1cA1 ASN 4 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.94 1x1cA1 ASN 4 HD22 -0.04 -0.00 -0.15 -0.04 7.74 7.51 1x1cA1 ASP 5 H -0.09 0.08 -0.25 -0.55 8.40 7.59 1x1cA1 ASP 5 HA -0.11 0.09 0.41 -0.75 4.63 4.27 1x1cA1 ASP 5 HB2 -0.15 0.08 0.17 -0.04 2.71 2.77 1x1cA1 ASP 5 HB3 -0.35 0.03 -0.03 -0.04 2.70 2.31 1x1cA1 LEU 6 H -0.15 0.24 -0.54 -0.55 8.37 7.38 1x1cA1 LEU 6 HA -0.25 0.07 0.53 -0.75 4.35 3.94 1x1cA1 LEU 6 HB2 -0.07 0.13 0.08 -0.04 1.64 1.74 1x1cA1 LEU 6 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 1x1cA1 LEU 6 HG -0.13 0.31 0.14 -0.04 1.64 1.92 1x1cA1 LEU 6 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.87 1x1cA1 LEU 6 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.64 1x1cA1 LEU 7 H -0.04 0.19 -0.40 -0.55 8.37 7.57 1x1cA1 LEU 7 HA 0.10 0.05 0.45 -0.75 4.35 4.20 1x1cA1 LEU 7 HB2 -0.03 0.11 0.20 -0.04 1.64 1.87 1x1cA1 LEU 7 HB3 -0.05 0.09 0.12 -0.04 1.64 1.75 1x1cA1 LEU 7 HG -0.11 -0.02 0.06 -0.04 1.64 1.53 1x1cA1 LEU 7 HD13 0.07 -0.01 0.07 -0.04 0.93 1.02 1x1cA1 LEU 7 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 1x1cA1 ASN 8 H 0.02 0.24 -0.63 -0.55 8.53 7.62 1x1cA1 ASN 8 HA 0.07 0.10 0.62 -0.75 4.76 4.81 1x1cA1 ASN 8 HB2 0.08 0.17 0.18 -0.04 2.88 3.27 1x1cA1 ASN 8 HB3 0.13 -0.02 -0.00 -0.04 2.79 2.86 1x1cA1 ASN 8 HD21 -0.02 -0.05 -0.09 -0.04 7.03 6.83 1x1cA1 ASN 8 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.63 1x1cA1 TYR 9 H 0.27 0.47 0.03 -0.55 8.29 8.50 1x1cA1 TYR 9 HA 0.07 0.02 0.39 -0.75 4.56 4.28 1x1cA1 TYR 9 HB2 0.09 0.08 0.26 -0.04 3.06 3.45 1x1cA1 TYR 9 HB3 0.08 -0.01 0.03 -0.04 2.98 3.03 1x1cA1 TYR 9 HD2 0.04 -0.06 0.04 -0.04 7.15 7.13 1x1cA1 TYR 9 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 1x1cA1 TYR 10 H 0.36 0.67 -0.14 -0.55 8.29 8.64 1x1cA1 TYR 10 HA 0.12 -0.01 0.36 -0.75 4.56 4.27 1x1cA1 TYR 10 HB2 0.11 0.04 0.11 -0.04 3.06 3.28 1x1cA1 TYR 10 HB3 0.17 0.04 0.09 -0.04 2.98 3.24 1x1cA1 TYR 10 HD2 0.21 0.04 -0.01 -0.04 7.15 7.34 1x1cA1 TYR 10 HE2 0.01 0.00 -0.02 -0.04 6.85 6.79 1x1cA1 HIS 11 H 0.42 0.35 -0.43 -0.55 8.41 8.21 1x1cA1 HIS 11 HA -0.11 -0.03 0.43 -0.75 4.63 4.17 1x1cA1 HIS 11 HB2 0.10 0.12 0.31 -0.04 3.26 3.75 1x1cA1 HIS 11 HB3 0.04 -0.06 0.03 -0.04 3.20 3.16 1x1cA1 HIS 11 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 1x1cA1 HIS 11 HE1 0.15 -0.04 0.02 -0.04 7.75 7.84 1x1cA1 ARG 12 H 0.15 0.81 -0.04 -0.55 8.46 8.83 1x1cA1 ARG 12 HA 0.04 0.01 0.54 -0.75 4.34 4.18 1x1cA1 ARG 12 HB2 0.08 -0.01 0.07 -0.04 1.90 2.00 1x1cA1 ARG 12 HB3 0.06 0.09 0.18 -0.04 1.80 2.09 1x1cA1 ARG 12 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 1x1cA1 ARG 12 HG3 -0.01 -0.01 -0.18 -0.04 1.67 1.43 1x1cA1 ARG 12 HD2 0.01 -0.09 0.12 -0.04 3.22 3.22 1x1cA1 ARG 12 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 1x1cA1 ALA 13 H 0.04 0.89 0.06 -0.55 8.40 8.85 1x1cA1 ALA 13 HA -0.01 0.01 0.43 -0.75 4.34 4.01 1x1cA1 ALA 13 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1x1cA1 ASN 14 H -0.10 0.57 -0.17 -0.55 8.53 8.28 1x1cA1 ASN 14 HA 0.22 0.01 0.58 -0.75 4.76 4.81 1x1cA1 ASN 14 HB2 -0.27 0.15 0.12 -0.04 2.88 2.84 1x1cA1 ASN 14 HB3 -0.11 -0.09 0.07 -0.04 2.79 2.62 1x1cA1 ASN 14 HD21 -0.71 -0.03 -0.01 -0.04 7.03 6.24 1x1cA1 ASN 14 HD22 -0.63 -0.01 -0.01 -0.04 7.74 7.05 1x1cA1 GLU 15 H -0.02 0.42 -0.27 -0.55 8.60 8.18 1x1cA1 GLU 15 HA -0.01 -0.05 0.51 -0.75 4.29 3.99 1x1cA1 GLU 15 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 1x1cA1 GLU 15 HB3 -0.00 0.22 0.28 -0.04 1.99 2.46 1x1cA1 GLU 15 HG2 -0.03 0.01 -0.20 -0.04 2.34 2.09 1x1cA1 GLU 15 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.19 1x1cA1 LEU 16 H -0.01 0.51 -0.15 -0.55 8.37 8.18 1x1cA1 LEU 16 HA -0.04 0.01 0.38 -0.75 4.35 3.95 1x1cA1 LEU 16 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 1x1cA1 LEU 16 HB3 -0.05 0.00 -0.13 -0.04 1.64 1.43 1x1cA1 LEU 16 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 1x1cA1 LEU 16 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1x1cA1 LEU 16 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1x1cA1 VAL 17 H -0.03 0.38 -0.12 -0.55 8.24 7.92 1x1cA1 VAL 17 HA -0.16 0.11 0.60 -0.75 4.13 3.93 1x1cA1 VAL 17 HB -0.27 0.00 0.16 -0.04 2.12 1.97 1x1cA1 VAL 17 HG13 -0.61 -0.01 -0.07 -0.04 0.97 0.23 1x1cA1 VAL 17 HG23 -0.12 0.02 0.03 -0.04 0.95 0.83 1x1cA1 PHE 18 H 0.17 0.44 0.09 -0.55 8.34 8.49 1x1cA1 PHE 18 HA -0.03 0.22 1.06 -0.75 4.62 5.12 1x1cA1 PHE 18 HB2 -0.07 0.08 0.19 -0.04 3.15 3.31 1x1cA1 PHE 18 HB3 -0.04 -0.03 0.01 -0.04 3.06 2.96 1x1cA1 PHE 18 HD2 -0.06 0.00 0.08 -0.04 7.28 7.27 1x1cA1 PHE 18 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.29 1x1cA1 PHE 18 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 1x1cA1 LYS 19 H 0.11 0.42 0.18 -0.55 8.42 8.58 1x1cA1 LYS 19 HA 0.05 0.02 0.42 -0.75 4.32 4.06 1x1cA1 LYS 19 HB2 0.01 0.00 0.16 -0.04 1.87 2.00 1x1cA1 LYS 19 HB3 0.01 0.11 0.26 -0.04 1.79 2.13 1x1cA1 LYS 19 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.24 1x1cA1 LYS 19 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 1x1cA1 LYS 19 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1x1cA1 LYS 19 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1x1cA1 LYS 19 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1x1cA1 LYS 19 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1x1cA1 GLY 20 H -0.00 0.64 0.08 -0.55 8.43 8.59 1x1cA1 GLY 20 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.85 1x1cA1 GLY 20 HA3 -0.04 0.11 0.30 -0.51 4.01 3.87 1x1cA1 LEU 21 H 0.00 0.20 -0.52 -0.55 8.37 7.51 1x1cA1 LEU 21 HA 0.06 0.03 0.43 -0.75 4.35 4.12 1x1cA1 LEU 21 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1x1cA1 LEU 21 HB3 0.00 0.14 0.09 -0.04 1.64 1.83 1x1cA1 LEU 21 HG 0.03 -0.04 -0.20 -0.04 1.64 1.39 1x1cA1 LEU 21 HD13 0.05 -0.02 0.03 -0.04 0.93 0.94 1x1cA1 LEU 21 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1x1cA1 ILE 22 H 0.06 0.69 0.05 -0.55 8.25 8.51 1x1cA1 ILE 22 HA 0.05 -0.01 0.42 -0.75 4.18 3.88 1x1cA1 ILE 22 HB 0.06 0.08 0.14 -0.04 1.89 2.12 1x1cA1 ILE 22 HG12 0.10 0.24 0.21 -0.04 1.49 2.01 1x1cA1 ILE 22 HG13 0.11 -0.07 0.03 -0.04 1.21 1.24 1x1cA1 ILE 22 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 1x1cA1 ILE 22 HD13 0.06 -0.03 0.01 -0.04 0.88 0.88 1x1cA1 GLU 23 H 0.06 0.70 -0.14 -0.55 8.60 8.67 1x1cA1 GLU 23 HA 0.03 0.02 0.46 -0.75 4.29 4.04 1x1cA1 GLU 23 HB2 0.06 0.09 0.07 -0.04 2.09 2.27 1x1cA1 GLU 23 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 1x1cA1 GLU 23 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1x1cA1 GLU 23 HG3 0.03 0.23 0.04 -0.04 2.34 2.61 1x1cA1 PHE 24 H 0.18 0.52 -0.13 -0.55 8.34 8.35 1x1cA1 PHE 24 HA 0.01 -0.00 0.45 -0.75 4.62 4.32 1x1cA1 PHE 24 HB2 -0.01 0.07 0.16 -0.04 3.15 3.33 1x1cA1 PHE 24 HB3 -0.01 0.12 0.21 -0.04 3.06 3.34 1x1cA1 PHE 24 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 1x1cA1 PHE 24 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.32 1x1cA1 PHE 24 HZ 0.10 0.11 -0.21 -0.04 7.32 7.28 1x1cA1 SER 25 H 0.12 0.78 -0.05 -0.55 8.46 8.77 1x1cA1 SER 25 HA -0.08 -0.01 0.39 -0.75 4.49 4.03 1x1cA1 SER 25 HB2 0.02 0.10 0.16 -0.04 3.95 4.19 1x1cA1 SER 25 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.84 1x1cA1 CYS 26 H -0.05 0.49 -0.33 -0.55 8.50 8.06 1x1cA1 CYS 26 HA -0.10 0.02 0.56 -0.75 4.58 4.32 1x1cA1 CYS 26 HB2 -0.03 0.12 0.12 -0.04 2.97 3.14 1x1cA1 CYS 26 HB3 -0.06 -0.07 0.06 -0.04 2.97 2.86 1x1cA1 MET 27 H -0.15 0.51 -0.13 -0.55 8.47 8.16 1x1cA1 MET 27 HA -0.07 0.02 0.51 -0.75 4.52 4.23 1x1cA1 MET 27 HB2 -0.23 0.11 0.20 -0.04 2.15 2.19 1x1cA1 MET 27 HB3 -0.17 -0.06 0.02 -0.04 2.03 1.77 1x1cA1 MET 27 HG2 -0.05 0.31 0.09 -0.04 2.63 2.95 1x1cA1 MET 27 HG3 -0.06 -0.04 -0.01 -0.04 2.56 2.41 1x1cA1 MET 27 HE3 -0.95 -0.01 -0.03 -0.04 2.10 1.07 1x1cA1 LYS 28 H -0.41 0.76 -0.01 -0.55 8.42 8.21 1x1cA1 LYS 28 HA -0.21 -0.01 0.41 -0.75 4.32 3.76 1x1cA1 LYS 28 HB2 -0.91 0.04 0.11 -0.04 1.87 1.06 1x1cA1 LYS 28 HB3 -0.33 0.12 0.16 -0.04 1.79 1.70 1x1cA1 LYS 28 HG2 -0.10 -0.01 -0.14 -0.04 1.46 1.17 1x1cA1 LYS 28 HG3 -0.10 -0.07 0.10 -0.04 1.46 1.35 1x1cA1 LYS 28 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 1x1cA1 LYS 28 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 1x1cA1 LYS 28 HE2 0.12 0.38 0.19 -0.04 2.99 3.64 1x1cA1 LYS 28 HE3 0.15 -0.08 0.03 -0.04 2.99 3.05 1x1cA1 ALA 29 H -0.17 0.50 -0.19 -0.55 8.40 7.99 1x1cA1 ALA 29 HA -0.10 0.05 0.43 -0.75 4.34 3.96 1x1cA1 ALA 29 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 1x1cA1 ALA 30 H -0.22 0.43 -0.32 -0.55 8.40 7.74 1x1cA1 ALA 30 HA -0.30 0.02 0.43 -0.75 4.34 3.73 1x1cA1 ALA 30 HB3 -0.71 0.02 0.08 -0.04 1.41 0.76 1x1cA1 ILE 31 H -0.15 0.54 -0.17 -0.55 8.25 7.92 1x1cA1 ILE 31 HA 0.02 -0.00 0.45 -0.75 4.18 3.89 1x1cA1 ILE 31 HB -0.01 0.10 0.18 -0.04 1.89 2.11 1x1cA1 ILE 31 HG12 0.02 0.39 0.09 -0.04 1.49 1.95 1x1cA1 ILE 31 HG13 0.05 -0.07 -0.11 -0.04 1.21 1.05 1x1cA1 ILE 31 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.88 1x1cA1 ILE 31 HD13 0.27 -0.03 -0.02 -0.04 0.88 1.07 1x1cA1 GLU 32 H -0.06 0.66 -0.03 -0.55 8.60 8.62 1x1cA1 GLU 32 HA 0.00 0.02 0.38 -0.75 4.29 3.94 1x1cA1 GLU 32 HB2 -0.05 0.05 0.15 -0.04 2.09 2.20 1x1cA1 GLU 32 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.96 1x1cA1 GLU 32 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1x1cA1 GLU 32 HG3 -0.03 0.26 0.17 -0.04 2.34 2.70 1x1cA1 LEU 33 H -0.10 0.41 -0.29 -0.55 8.37 7.84 1x1cA1 LEU 33 HA -0.05 0.14 0.57 -0.75 4.35 4.26 1x1cA1 LEU 33 HB2 -0.14 0.05 0.17 -0.04 1.64 1.68 1x1cA1 LEU 33 HB3 -0.12 -0.09 0.03 -0.04 1.64 1.41 1x1cA1 LEU 33 HG -0.10 -0.00 0.00 -0.04 1.64 1.50 1x1cA1 LEU 33 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 1x1cA1 LEU 33 HD23 -0.13 -0.03 -0.11 -0.04 0.89 0.59 1x1cA1 ASP 34 H -0.04 0.38 -0.58 -0.55 8.40 7.61 1x1cA1 ASP 34 HA 0.03 0.02 0.34 -0.75 4.63 4.27 1x1cA1 ASP 34 HB2 0.07 0.08 -0.39 -0.04 2.71 2.42 1x1cA1 ASP 34 HB3 0.21 0.06 0.23 -0.04 2.70 3.17 1x1cA1 LEU 35 H -0.16 0.47 -0.14 -0.55 8.37 8.00 1x1cA1 LEU 35 HA -0.02 0.10 0.28 -0.75 4.35 3.96 1x1cA1 LEU 35 HB2 -0.32 0.05 0.12 -0.04 1.64 1.46 1x1cA1 LEU 35 HB3 -0.58 -0.06 -0.01 -0.04 1.64 0.95 1x1cA1 LEU 35 HG -0.20 0.04 -0.07 -0.04 1.64 1.37 1x1cA1 LEU 35 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.46 1x1cA1 LEU 35 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 1x1cA1 PHE 36 H -0.42 0.20 -0.13 -0.55 8.34 7.44 1x1cA1 PHE 36 HA 0.05 -0.00 0.22 -0.75 4.62 4.13 1x1cA1 PHE 36 HB2 0.05 0.08 -0.04 -0.04 3.15 3.19 1x1cA1 PHE 36 HB3 0.07 0.05 -0.18 -0.04 3.06 2.95 1x1cA1 PHE 36 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 1x1cA1 PHE 36 HE2 -0.18 0.01 -0.08 -0.04 7.38 7.09 1x1cA1 PHE 36 HZ -0.25 -0.00 -0.04 -0.04 7.32 6.99 1x1cA1 SER 37 H 0.12 0.17 -0.51 -0.55 8.46 7.69 1x1cA1 SER 37 HA 0.07 0.05 0.48 -0.75 4.49 4.33 1x1cA1 SER 37 HB2 0.03 -0.03 0.07 -0.04 3.95 3.97 1x1cA1 SER 37 HB3 -0.12 0.19 0.09 -0.04 3.93 4.05 1x1cA1 HIS 38 H 0.12 0.43 -0.05 -0.55 8.41 8.37 1x1cA1 HIS 38 HA 0.03 0.06 0.48 -0.75 4.63 4.44 1x1cA1 HIS 38 HB2 -0.01 0.07 0.14 -0.04 3.26 3.43 1x1cA1 HIS 38 HB3 0.01 -0.08 0.01 -0.04 3.20 3.10 1x1cA1 HIS 38 HD2 0.01 -0.07 0.03 -0.04 6.97 6.90 1x1cA1 HIS 38 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 1x1cA1 MET 39 H 0.15 0.52 -0.16 -0.55 8.47 8.44 1x1cA1 MET 39 HA 0.12 0.12 0.44 -0.75 4.52 4.45 1x1cA1 MET 39 HB2 0.18 0.05 -0.09 -0.04 2.15 2.25 1x1cA1 MET 39 HB3 0.16 -0.14 -0.08 -0.04 2.03 1.93 1x1cA1 MET 39 HG2 0.11 0.02 -0.12 -0.04 2.63 2.59 1x1cA1 MET 39 HG3 0.07 0.10 -0.10 -0.04 2.56 2.60 1x1cA1 MET 39 HE3 0.22 0.04 -0.30 -0.04 2.10 2.02 1x1cA1 ALA 40 H 0.10 0.27 -0.60 -0.55 8.40 7.62 1x1cA1 ALA 40 HA 0.09 -0.06 0.35 -0.75 4.34 3.96 1x1cA1 ALA 40 HB3 0.06 0.07 0.17 -0.04 1.41 1.66 1x1cA1 GLU 41 H 0.06 0.25 -0.55 -0.55 8.60 7.82 1x1cA1 GLU 41 HA 0.04 -0.03 0.39 -0.75 4.29 3.94 1x1cA1 GLU 41 HB2 0.07 0.08 0.21 -0.04 2.09 2.40 1x1cA1 GLU 41 HB3 0.05 -0.08 0.04 -0.04 1.99 1.95 1x1cA1 GLU 41 HG2 0.03 0.11 0.14 -0.04 2.34 2.58 1x1cA1 GLU 41 HG3 0.05 -0.06 0.10 -0.04 2.34 2.38 1x1cA1 GLY 42 H 0.08 0.28 0.05 -0.55 8.43 8.29 1x1cA1 GLY 42 HA2 0.06 0.05 0.35 -0.51 4.01 3.96 1x1cA1 GLY 42 HA3 0.05 0.01 0.39 -0.51 4.01 3.95 1x1cA1 PRO 43 HA 0.11 0.44 0.45 -0.51 4.44 4.93 1x1cA1 PRO 43 HB2 0.04 -0.02 0.01 -0.04 2.28 2.27 1x1cA1 PRO 43 HB3 0.04 -0.04 -0.11 -0.04 2.02 1.87 1x1cA1 PRO 43 HG2 0.04 0.01 0.01 -0.04 2.03 2.04 1x1cA1 PRO 43 HG3 0.06 0.00 -0.04 -0.04 2.03 2.01 1x1cA1 PRO 43 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1x1cA1 PRO 43 HD3 0.06 0.14 0.19 -0.04 3.65 3.99 1x1cA1 LYS 44 H 0.17 0.46 0.42 -0.55 8.42 8.91 1x1cA1 LYS 44 HA 0.09 0.11 0.80 -0.75 4.32 4.56 1x1cA1 LYS 44 HB2 0.12 -0.03 0.08 -0.04 1.87 2.00 1x1cA1 LYS 44 HB3 0.09 -0.14 0.10 -0.04 1.79 1.80 1x1cA1 LYS 44 HG2 0.07 -0.03 0.07 -0.04 1.46 1.53 1x1cA1 LYS 44 HG3 0.09 0.51 -0.29 -0.04 1.46 1.73 1x1cA1 LYS 44 HD2 0.09 -0.05 -0.13 -0.04 1.69 1.56 1x1cA1 LYS 44 HD3 0.07 -0.13 -0.09 -0.04 1.68 1.49 1x1cA1 LYS 44 HE2 0.07 -0.07 0.01 -0.04 2.99 2.97 1x1cA1 LYS 44 HE3 0.09 0.07 0.09 -0.04 2.99 3.19 1x1cA1 ASP 45 H 0.09 0.13 0.21 -0.55 8.40 8.29 1x1cA1 ASP 45 HA 0.22 0.31 0.81 -0.75 4.63 5.21 1x1cA1 ASP 45 HB2 0.10 -0.06 0.21 -0.04 2.71 2.92 1x1cA1 ASP 45 HB3 0.07 0.17 0.18 -0.04 2.70 3.07 1x1cA1 LEU 46 H 0.31 0.22 0.16 -0.55 8.37 8.51 1x1cA1 LEU 46 HA 0.04 0.10 0.29 -0.75 4.35 4.03 1x1cA1 LEU 46 HB2 0.23 0.05 0.17 -0.04 1.64 2.05 1x1cA1 LEU 46 HB3 0.08 -0.07 0.12 -0.04 1.64 1.73 1x1cA1 LEU 46 HG 0.05 0.03 0.00 -0.04 1.64 1.68 1x1cA1 LEU 46 HD13 0.05 0.03 -0.09 -0.04 0.93 0.87 1x1cA1 LEU 46 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 1x1cA1 ALA 47 H 0.06 0.12 -0.06 -0.55 8.40 7.97 1x1cA1 ALA 47 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1x1cA1 ALA 47 HB3 0.02 0.02 0.05 -0.04 1.41 1.47 1x1cA1 THR 48 H 0.04 0.11 -0.35 -0.55 8.28 7.53 1x1cA1 THR 48 HA 0.01 0.06 0.43 -0.75 4.39 4.14 1x1cA1 THR 48 HB 0.06 0.08 0.19 -0.04 4.32 4.61 1x1cA1 THR 48 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 1x1cA1 LEU 49 H 0.02 0.43 -0.00 -0.55 8.37 8.27 1x1cA1 LEU 49 HA -0.07 0.05 0.35 -0.75 4.35 3.93 1x1cA1 LEU 49 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 1x1cA1 LEU 49 HB3 -0.12 -0.03 -0.07 -0.04 1.64 1.38 1x1cA1 LEU 49 HG 0.07 -0.00 -0.10 -0.04 1.64 1.56 1x1cA1 LEU 49 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.72 1x1cA1 LEU 49 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1x1cA1 ALA 50 H -0.05 0.81 -0.21 -0.55 8.40 8.40 1x1cA1 ALA 50 HA -0.10 -0.07 0.31 -0.75 4.34 3.73 1x1cA1 ALA 50 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 1x1cA1 ALA 51 H -0.04 0.63 -0.09 -0.55 8.40 8.35 1x1cA1 ALA 51 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 1x1cA1 ALA 51 HB3 -0.02 0.01 0.18 -0.04 1.41 1.54 1x1cA1 ASP 52 H -0.11 0.58 -0.03 -0.55 8.40 8.29 1x1cA1 ASP 52 HA -0.13 0.01 0.44 -0.75 4.63 4.20 1x1cA1 ASP 52 HB2 -0.35 0.03 0.16 -0.04 2.71 2.50 1x1cA1 ASP 52 HB3 -1.10 -0.01 0.01 -0.04 2.70 1.55 1x1cA1 THR 53 H -0.24 0.50 -0.10 -0.55 8.28 7.90 1x1cA1 THR 53 HA -0.21 0.21 0.65 -0.75 4.39 4.28 1x1cA1 THR 53 HB -0.13 -0.05 0.09 -0.04 4.32 4.20 1x1cA1 THR 53 HG23 -0.21 0.03 -0.05 -0.04 1.22 0.94 1x1cA1 GLY 54 H -0.10 0.32 -0.32 -0.55 8.43 7.78 1x1cA1 GLY 54 HA2 -0.05 0.01 0.31 -0.51 4.01 3.78 1x1cA1 GLY 54 HA3 -0.05 0.04 0.47 -0.51 4.01 3.96 1x1cA1 SER 55 H -0.08 0.28 -0.03 -0.55 8.46 8.09 1x1cA1 SER 55 HA -0.05 0.18 0.80 -0.75 4.49 4.67 1x1cA1 SER 55 HB2 -0.08 -0.13 -0.02 -0.04 3.95 3.68 1x1cA1 SER 55 HB3 -0.08 0.11 -0.09 -0.04 3.93 3.83 1x1cA1 VAL 56 H -0.05 0.12 0.11 -0.55 8.24 7.87 1x1cA1 VAL 56 HA -0.03 0.25 0.68 -0.75 4.13 4.27 1x1cA1 VAL 56 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1x1cA1 VAL 56 HG13 -0.03 0.04 0.02 -0.04 0.97 0.96 1x1cA1 VAL 56 HG23 -0.03 -0.07 0.05 -0.04 0.95 0.86 1x1cA1 PRO 57 HA -0.04 0.00 0.27 -0.51 4.44 4.16 1x1cA1 PRO 57 HB2 -0.01 0.07 0.11 -0.04 2.28 2.41 1x1cA1 PRO 57 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 1x1cA1 PRO 57 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1x1cA1 PRO 57 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1x1cA1 PRO 57 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1x1cA1 PRO 57 HD3 -0.03 0.38 0.30 -0.04 3.65 4.26 1x1cA1 PRO 58 HA -0.00 0.05 0.41 -0.51 4.44 4.38 1x1cA1 PRO 58 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 1x1cA1 PRO 58 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1x1cA1 PRO 58 HG2 -0.02 -0.03 -0.01 -0.04 2.03 1.92 1x1cA1 PRO 58 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 1x1cA1 PRO 58 HD2 -0.02 0.03 -0.33 -0.04 3.68 3.32 1x1cA1 PRO 58 HD3 -0.01 0.14 0.07 -0.04 3.65 3.82 1x1cA1 ARG 59 H -0.03 0.25 -0.18 -0.55 8.46 7.95 1x1cA1 ARG 59 HA -0.03 0.07 0.49 -0.75 4.34 4.11 1x1cA1 ARG 59 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 1x1cA1 ARG 59 HB3 -0.04 0.02 0.01 -0.04 1.80 1.74 1x1cA1 ARG 59 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 1x1cA1 ARG 59 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 1x1cA1 ARG 59 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 1x1cA1 ARG 59 HD3 -0.03 0.03 0.02 -0.04 3.22 3.19 1x1cA1 LEU 60 H -0.07 0.52 -0.09 -0.55 8.37 8.18 1x1cA1 LEU 60 HA -0.13 0.04 0.36 -0.75 4.35 3.88 1x1cA1 LEU 60 HB2 -0.12 0.01 -0.09 -0.04 1.64 1.41 1x1cA1 LEU 60 HB3 -0.11 0.07 -0.08 -0.04 1.64 1.47 1x1cA1 LEU 60 HG -0.26 -0.04 -0.38 -0.04 1.64 0.92 1x1cA1 LEU 60 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 1x1cA1 LEU 60 HD23 -0.16 0.01 -0.26 -0.04 0.89 0.44 1x1cA1 GLU 61 H -0.09 0.61 -0.26 -0.55 8.60 8.31 1x1cA1 GLU 61 HA -0.22 -0.04 0.31 -0.75 4.29 3.58 1x1cA1 GLU 61 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1x1cA1 GLU 61 HB3 -0.01 0.27 0.12 -0.04 1.99 2.33 1x1cA1 GLU 61 HG2 0.08 -0.00 -0.10 -0.04 2.34 2.28 1x1cA1 GLU 61 HG3 0.17 -0.07 0.05 -0.04 2.34 2.45 1x1cA1 MET 62 H -0.07 0.43 -0.41 -0.55 8.47 7.87 1x1cA1 MET 62 HA -0.02 0.03 0.52 -0.75 4.52 4.30 1x1cA1 MET 62 HB2 -0.04 0.15 0.16 -0.04 2.15 2.38 1x1cA1 MET 62 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 1x1cA1 MET 62 HG2 0.00 -0.04 -0.00 -0.04 2.63 2.55 1x1cA1 MET 62 HG3 -0.01 0.15 0.07 -0.04 2.56 2.72 1x1cA1 MET 62 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 1x1cA1 LEU 63 H -0.10 0.36 0.02 -0.55 8.37 8.10 1x1cA1 LEU 63 HA -0.08 0.02 0.42 -0.75 4.35 3.95 1x1cA1 LEU 63 HB2 -0.11 0.00 0.12 -0.04 1.64 1.61 1x1cA1 LEU 63 HB3 -0.16 0.16 0.15 -0.04 1.64 1.76 1x1cA1 LEU 63 HG -0.17 -0.02 -0.25 -0.04 1.64 1.15 1x1cA1 LEU 63 HD13 -0.11 0.03 0.10 -0.04 0.93 0.92 1x1cA1 LEU 63 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 1x1cA1 LEU 64 H -0.26 0.53 -0.36 -0.55 8.37 7.73 1x1cA1 LEU 64 HA -0.39 0.01 0.33 -0.75 4.35 3.54 1x1cA1 LEU 64 HB2 -0.61 0.10 0.01 -0.04 1.64 1.09 1x1cA1 LEU 64 HB3 -1.47 0.02 -0.09 -0.04 1.64 0.06 1x1cA1 LEU 64 HG -1.83 -0.02 -0.10 -0.04 1.64 -0.34 1x1cA1 LEU 64 HD13 -0.44 0.01 -0.14 -0.04 0.93 0.32 1x1cA1 LEU 64 HD23 -1.16 -0.01 -0.16 -0.04 0.89 -0.48 1x1cA1 GLU 65 H -0.10 0.54 -0.05 -0.55 8.60 8.44 1x1cA1 GLU 65 HA 0.31 -0.01 0.35 -0.75 4.29 4.18 1x1cA1 GLU 65 HB2 0.07 0.16 0.25 -0.04 2.09 2.52 1x1cA1 GLU 65 HB3 0.06 0.02 0.05 -0.04 1.99 2.08 1x1cA1 GLU 65 HG2 0.21 -0.02 0.04 -0.04 2.34 2.53 1x1cA1 GLU 65 HG3 0.09 -0.01 0.01 -0.04 2.34 2.39 1x1cA1 THR 66 H -0.01 0.62 -0.18 -0.55 8.28 8.16 1x1cA1 THR 66 HA 0.03 0.00 0.38 -0.75 4.39 4.05 1x1cA1 THR 66 HB -0.02 0.09 0.14 -0.04 4.32 4.49 1x1cA1 THR 66 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 1x1cA1 LEU 67 H -0.03 0.72 -0.01 -0.55 8.37 8.51 1x1cA1 LEU 67 HA 0.04 -0.01 0.34 -0.75 4.35 3.98 1x1cA1 LEU 67 HB2 -0.05 0.20 0.17 -0.04 1.64 1.92 1x1cA1 LEU 67 HB3 0.07 -0.10 -0.11 -0.04 1.64 1.46 1x1cA1 LEU 67 HG 0.09 -0.07 -0.06 -0.04 1.64 1.56 1x1cA1 LEU 67 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 1x1cA1 LEU 67 HD23 -0.14 0.00 -0.11 -0.04 0.89 0.60 1x1cA1 ARG 68 H 0.11 0.61 -0.47 -0.55 8.46 8.17 1x1cA1 ARG 68 HA 0.20 0.10 0.39 -0.75 4.34 4.28 1x1cA1 ARG 68 HB2 0.42 0.16 0.10 -0.04 1.90 2.54 1x1cA1 ARG 68 HB3 0.21 0.11 0.13 -0.04 1.80 2.20 1x1cA1 ARG 68 HG2 0.18 0.07 0.01 -0.04 1.67 1.89 1x1cA1 ARG 68 HG3 0.50 -0.08 -0.27 -0.04 1.67 1.78 1x1cA1 ARG 68 HD2 -0.00 -0.09 -0.01 -0.04 3.22 3.07 1x1cA1 ARG 68 HD3 0.22 -0.03 -0.05 -0.04 3.22 3.33 1x1cA1 GLN 69 H 0.09 0.52 0.04 -0.55 8.47 8.57 1x1cA1 GLN 69 HA 0.06 0.02 0.50 -0.75 4.36 4.19 1x1cA1 GLN 69 HB2 0.04 0.08 0.20 -0.04 2.15 2.43 1x1cA1 GLN 69 HB3 0.03 -0.06 0.05 -0.04 2.02 1.99 1x1cA1 GLN 69 HG2 0.05 -0.04 0.05 -0.04 2.40 2.41 1x1cA1 GLN 69 HG3 0.07 0.15 0.06 -0.04 2.39 2.63 1x1cA1 GLN 69 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 1x1cA1 GLN 69 HE22 0.05 0.01 -0.07 -0.04 7.69 7.64 1x1cA1 MET 70 H 0.06 0.56 -0.15 -0.55 8.47 8.39 1x1cA1 MET 70 HA 0.03 0.03 0.46 -0.75 4.52 4.28 1x1cA1 MET 70 HB2 0.06 -0.02 -0.03 -0.04 2.15 2.12 1x1cA1 MET 70 HB3 0.04 -0.06 0.09 -0.04 2.03 2.06 1x1cA1 MET 70 HG2 0.03 -0.06 -0.08 -0.04 2.63 2.48 1x1cA1 MET 70 HG3 0.04 0.45 -0.15 -0.04 2.56 2.85 1x1cA1 MET 70 HE3 0.03 0.03 0.02 -0.04 2.10 2.14 1x1cA1 ARG 71 H 0.07 0.27 -0.92 -0.55 8.46 7.32 1x1cA1 ARG 71 HA 0.09 0.21 0.36 -0.75 4.34 4.24 1x1cA1 ARG 71 HB2 0.01 0.13 -0.12 -0.04 1.90 1.87 1x1cA1 ARG 71 HB3 0.04 -0.14 0.20 -0.04 1.80 1.86 1x1cA1 ARG 71 HG2 0.04 0.02 0.07 -0.04 1.67 1.77 1x1cA1 ARG 71 HG3 0.03 0.19 -0.10 -0.04 1.67 1.75 1x1cA1 ARG 71 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1x1cA1 ARG 71 HD3 0.01 -0.08 0.02 -0.04 3.22 3.13 1x1cA1 VAL 72 H 0.13 0.56 0.08 -0.55 8.24 8.46 1x1cA1 VAL 72 HA 0.27 0.07 0.75 -0.75 4.13 4.47 1x1cA1 VAL 72 HB 0.15 0.02 0.03 -0.04 2.12 2.28 1x1cA1 VAL 72 HG13 0.18 -0.03 -0.10 -0.04 0.97 0.98 1x1cA1 VAL 72 HG23 0.15 0.02 -0.15 -0.04 0.95 0.93 1x1cA1 ILE 73 H 0.17 0.23 -0.01 -0.55 8.25 8.09 1x1cA1 ILE 73 HA 0.19 0.06 0.93 -0.75 4.18 4.61 1x1cA1 ILE 73 HB 0.30 0.20 0.13 -0.04 1.89 2.47 1x1cA1 ILE 73 HG12 0.16 -0.15 -0.37 -0.04 1.49 1.09 1x1cA1 ILE 73 HG13 0.32 0.01 -0.32 -0.04 1.21 1.18 1x1cA1 ILE 73 HG23 0.22 -0.04 -0.31 -0.04 0.93 0.75 1x1cA1 ILE 73 HD13 0.03 0.06 -0.08 -0.04 0.88 0.85 1x1cA1 ASN 74 H 0.21 0.61 0.22 -0.55 8.53 9.03 1x1cA1 ASN 74 HA 0.11 0.21 0.89 -0.75 4.76 5.22 1x1cA1 ASN 74 HB2 0.08 0.02 -0.11 -0.04 2.88 2.83 1x1cA1 ASN 74 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.70 1x1cA1 ASN 74 HD21 0.08 -0.09 -0.11 -0.04 7.03 6.87 1x1cA1 ASN 74 HD22 0.08 0.13 -0.21 -0.04 7.74 7.70 1x1cA1 LEU 75 H -0.08 0.22 0.09 -0.55 8.37 8.05 1x1cA1 LEU 75 HA -0.54 0.28 0.93 -0.75 4.35 4.26 1x1cA1 LEU 75 HB2 -0.87 0.02 -0.14 -0.04 1.64 0.61 1x1cA1 LEU 75 HB3 -0.43 -0.01 0.13 -0.04 1.64 1.28 1x1cA1 LEU 75 HG -3.13 0.01 -0.14 -0.04 1.64 -1.66 1x1cA1 LEU 75 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.38 1x1cA1 LEU 75 HD23 -0.72 0.02 -0.37 -0.04 0.89 -0.23 1x1cA1 GLU 76 H -0.23 0.83 0.19 -0.55 8.60 8.84 1x1cA1 GLU 76 HA -0.14 0.13 0.99 -0.75 4.29 4.53 1x1cA1 GLU 76 HB2 -0.06 0.05 0.02 -0.04 2.09 2.07 1x1cA1 GLU 76 HB3 -0.06 0.01 0.00 -0.04 1.99 1.90 1x1cA1 GLU 76 HG2 -0.06 0.08 -0.21 -0.04 2.34 2.12 1x1cA1 GLU 76 HG3 -0.06 -0.10 -0.40 -0.04 2.34 1.75 1x1cA1 ASP 77 H -0.10 0.18 0.12 -0.55 8.40 8.05 1x1cA1 ASP 77 HA -0.07 0.03 0.34 -0.75 4.63 4.18 1x1cA1 ASP 77 HB2 -0.05 0.13 -0.09 -0.04 2.71 2.67 1x1cA1 ASP 77 HB3 -0.04 0.03 0.17 -0.04 2.70 2.82 1x1cA1 GLY 78 H -0.17 0.07 -0.20 -0.55 8.43 7.59 1x1cA1 GLY 78 HA2 -0.14 -0.03 0.24 -0.51 4.01 3.57 1x1cA1 GLY 78 HA3 -0.06 0.08 0.38 -0.51 4.01 3.91 1x1cA1 LYS 79 H -0.18 0.46 -0.62 -0.55 8.42 7.53 1x1cA1 LYS 79 HA 0.01 0.13 0.72 -0.75 4.32 4.42 1x1cA1 LYS 79 HB2 -0.03 0.12 -0.00 -0.04 1.87 1.91 1x1cA1 LYS 79 HB3 0.03 -0.06 -0.17 -0.04 1.79 1.55 1x1cA1 LYS 79 HG2 0.02 -0.08 -0.28 -0.04 1.46 1.09 1x1cA1 LYS 79 HG3 -0.02 0.16 -0.31 -0.04 1.46 1.25 1x1cA1 LYS 79 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 1x1cA1 LYS 79 HD3 0.02 0.05 -0.16 -0.04 1.68 1.56 1x1cA1 LYS 79 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1x1cA1 LYS 79 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.85 1x1cA1 TRP 80 H 0.29 0.81 0.31 -0.55 7.97 8.83 1x1cA1 TRP 80 HA 0.03 0.28 1.03 -0.75 4.62 5.21 1x1cA1 TRP 80 HB2 0.02 0.04 0.12 -0.04 3.23 3.37 1x1cA1 TRP 80 HB3 0.03 0.03 0.04 -0.04 3.23 3.30 1x1cA1 TRP 80 HD1 0.01 0.09 0.02 -0.04 7.22 7.30 1x1cA1 TRP 80 HE1 0.00 -0.11 -0.04 -0.04 10.20 10.01 1x1cA1 TRP 80 HE3 0.03 0.14 -0.15 -0.04 7.59 7.57 1x1cA1 TRP 80 HZ2 0.00 -0.02 -0.06 -0.04 7.44 7.32 1x1cA1 TRP 80 HZ3 0.02 0.06 -0.26 -0.04 7.13 6.90 1x1cA1 TRP 80 HH2 0.01 0.00 -0.18 -0.04 7.19 6.98 1x1cA1 SER 81 H 0.27 0.49 0.31 -0.55 8.46 8.98 1x1cA1 SER 81 HA 0.17 0.20 0.62 -0.75 4.49 4.73 1x1cA1 SER 81 HB2 0.10 0.05 0.04 -0.04 3.95 4.11 1x1cA1 SER 81 HB3 0.10 0.05 -0.14 -0.04 3.93 3.90 1x1cA1 LEU 82 H 0.13 0.26 0.10 -0.55 8.37 8.31 1x1cA1 LEU 82 HA 0.18 0.10 0.44 -0.75 4.35 4.31 1x1cA1 LEU 82 HB2 0.11 0.07 0.03 -0.04 1.64 1.81 1x1cA1 LEU 82 HB3 0.10 -0.12 0.04 -0.04 1.64 1.62 1x1cA1 LEU 82 HG 0.12 0.06 -0.16 -0.04 1.64 1.61 1x1cA1 LEU 82 HD13 0.27 -0.02 -0.17 -0.04 0.93 0.97 1x1cA1 LEU 82 HD23 0.15 -0.00 -0.31 -0.04 0.89 0.69 1x1cA1 THR 83 H 0.15 0.49 0.26 -0.55 8.28 8.63 1x1cA1 THR 83 HA 0.11 0.17 0.50 -0.75 4.39 4.42 1x1cA1 THR 83 HB 0.16 -0.14 0.09 -0.04 4.32 4.38 1x1cA1 THR 83 HG23 0.13 0.02 -0.46 -0.04 1.22 0.87 1x1cA1 GLU 84 H 0.11 0.18 0.12 -0.55 8.60 8.46 1x1cA1 GLU 84 HA 0.08 0.14 0.35 -0.75 4.29 4.11 1x1cA1 GLU 84 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 1x1cA1 GLU 84 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 1x1cA1 GLU 84 HG2 0.04 0.06 0.03 -0.04 2.34 2.44 1x1cA1 GLU 84 HG3 0.06 -0.05 0.11 -0.04 2.34 2.42 1x1cA1 PHE 85 H 0.25 0.08 -0.08 -0.55 8.34 8.04 1x1cA1 PHE 85 HA 0.08 0.09 0.32 -0.75 4.62 4.36 1x1cA1 PHE 85 HB2 0.06 0.02 0.11 -0.04 3.15 3.30 1x1cA1 PHE 85 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 1x1cA1 PHE 85 HD2 0.09 0.03 0.01 -0.04 7.28 7.36 1x1cA1 PHE 85 HE2 0.14 0.00 -0.04 -0.04 7.38 7.44 1x1cA1 PHE 85 HZ 0.25 -0.01 -0.04 -0.04 7.32 7.47 1x1cA1 ALA 86 H 0.17 0.07 -0.29 -0.55 8.40 7.81 1x1cA1 ALA 86 HA -0.23 0.04 0.50 -0.75 4.34 3.89 1x1cA1 ALA 86 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 1x1cA1 ASP 87 H 0.06 0.62 -0.05 -0.55 8.40 8.49 1x1cA1 ASP 87 HA 0.04 0.00 0.29 -0.75 4.63 4.21 1x1cA1 ASP 87 HB2 0.08 -0.04 0.03 -0.04 2.71 2.73 1x1cA1 ASP 87 HB3 0.09 0.08 0.05 -0.04 2.70 2.88 1x1cA1 TYR 88 H 0.08 0.18 -0.84 -0.55 8.29 7.17 1x1cA1 TYR 88 HA -0.03 0.12 0.79 -0.75 4.56 4.68 1x1cA1 TYR 88 HB2 -0.00 0.06 0.03 -0.04 3.06 3.10 1x1cA1 TYR 88 HB3 -0.05 0.04 0.06 -0.04 2.98 2.99 1x1cA1 TYR 88 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.04 1x1cA1 TYR 88 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1x1cA1 MET 89 H -0.20 0.34 0.15 -0.55 8.47 8.21 1x1cA1 MET 89 HA -0.30 0.19 1.06 -0.75 4.52 4.72 1x1cA1 MET 89 HB2 -0.85 0.15 0.18 -0.04 2.15 1.59 1x1cA1 MET 89 HB3 -0.90 -0.14 0.09 -0.04 2.03 1.04 1x1cA1 MET 89 HG2 -0.06 0.05 -0.02 -0.04 2.63 2.55 1x1cA1 MET 89 HG3 -0.22 -0.06 0.02 -0.04 2.56 2.26 1x1cA1 MET 89 HE3 0.05 -0.02 -0.03 -0.04 2.10 2.06 1x1cA1 PHE 90 H -0.19 0.77 0.22 -0.55 8.34 8.58 1x1cA1 PHE 90 HA -0.30 0.09 1.03 -0.75 4.62 4.69 1x1cA1 PHE 90 HB2 -0.82 0.00 0.04 -0.04 3.15 2.33 1x1cA1 PHE 90 HB3 -0.76 -0.04 0.10 -0.04 3.06 2.32 1x1cA1 PHE 90 HD2 -0.37 0.00 -0.05 -0.04 7.28 6.82 1x1cA1 PHE 90 HE2 -0.08 0.00 -0.09 -0.04 7.38 7.17 1x1cA1 PHE 90 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 1x1cA1 SER 91 H -0.01 0.13 -0.17 -0.55 8.46 7.86 1x1cA1 SER 91 HA 0.11 0.05 0.33 -0.75 4.49 4.23 1x1cA1 SER 91 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 1x1cA1 SER 91 HB3 0.04 -0.02 0.11 -0.04 3.93 4.02 1x1cA1 PRO 92 HA 0.13 0.06 0.43 -0.51 4.44 4.55 1x1cA1 PRO 92 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1x1cA1 PRO 92 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1x1cA1 PRO 92 HG2 0.02 -0.06 0.14 -0.04 2.03 2.08 1x1cA1 PRO 92 HG3 0.02 0.07 0.10 -0.04 2.03 2.19 1x1cA1 PRO 92 HD2 0.06 0.14 0.19 -0.04 3.68 4.04 1x1cA1 PRO 92 HD3 0.09 0.05 0.06 -0.04 3.65 3.80 1x1cA1 THR 93 H -0.00 0.12 -0.06 -0.55 8.28 7.79 1x1cA1 THR 93 HA -0.14 0.19 0.77 -0.75 4.39 4.45 1x1cA1 THR 93 HB -0.10 0.07 -0.03 -0.04 4.32 4.21 1x1cA1 THR 93 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 1x1cA1 PRO 94 HA -0.62 0.08 0.43 -0.51 4.44 3.82 1x1cA1 PRO 94 HB2 -0.35 0.01 -0.38 -0.04 2.28 1.51 1x1cA1 PRO 94 HB3 -1.02 0.04 0.00 -0.04 2.02 1.01 1x1cA1 PRO 94 HG2 -0.25 -0.01 0.02 -0.04 2.03 1.74 1x1cA1 PRO 94 HG3 -0.27 0.04 0.03 -0.04 2.03 1.79 1x1cA1 PRO 94 HD2 -0.24 0.04 0.20 -0.04 3.68 3.63 1x1cA1 PRO 94 HD3 -0.57 0.22 0.16 -0.04 3.65 3.43 1x1cA1 LYS 95 H -0.39 0.29 0.25 -0.55 8.42 8.02 1x1cA1 LYS 95 HA -0.15 0.10 0.53 -0.75 4.32 4.05 1x1cA1 LYS 95 HB2 -0.78 0.02 0.13 -0.04 1.87 1.19 1x1cA1 LYS 95 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.80 1x1cA1 LYS 95 HG2 -0.21 0.10 0.23 -0.04 1.46 1.54 1x1cA1 LYS 95 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 1x1cA1 LYS 95 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.58 1x1cA1 LYS 95 HD3 -0.11 0.03 -0.18 -0.04 1.68 1.37 1x1cA1 LYS 95 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1x1cA1 LYS 95 HE3 -0.03 0.12 0.09 -0.04 2.99 3.14 1x1cA1 GLU 96 H -0.35 0.15 -0.22 -0.55 8.60 7.64 1x1cA1 GLU 96 HA -0.11 0.19 0.66 -0.75 4.29 4.28 1x1cA1 GLU 96 HB2 -0.06 0.06 -0.10 -0.04 2.09 1.95 1x1cA1 GLU 96 HB3 -0.21 0.13 0.16 -0.04 1.99 2.03 1x1cA1 GLU 96 HG2 -0.10 -0.27 -0.20 -0.04 2.34 1.72 1x1cA1 GLU 96 HG3 -0.06 0.07 0.03 -0.04 2.34 2.34 1x1cA1 PRO 97 HA -0.11 0.10 0.33 -0.51 4.44 4.24 1x1cA1 PRO 97 HB2 -0.06 -0.03 -0.00 -0.04 2.28 2.15 1x1cA1 PRO 97 HB3 -0.06 0.02 0.03 -0.04 2.02 1.97 1x1cA1 PRO 97 HG2 -0.06 0.05 0.02 -0.04 2.03 2.01 1x1cA1 PRO 97 HG3 -0.08 0.10 0.01 -0.04 2.03 2.01 1x1cA1 PRO 97 HD2 -0.07 0.07 0.12 -0.04 3.68 3.76 1x1cA1 PRO 97 HD3 -0.09 0.27 0.02 -0.04 3.65 3.80 1x1cA1 ASN 98 H -0.09 0.08 -0.32 -0.55 8.53 7.65 1x1cA1 ASN 98 HA -0.05 0.48 1.03 -0.75 4.76 5.46 1x1cA1 ASN 98 HB2 -0.12 0.01 0.02 -0.04 2.88 2.75 1x1cA1 ASN 98 HB3 -0.10 -0.29 0.16 -0.04 2.79 2.52 1x1cA1 ASN 98 HD21 -0.04 -0.12 -0.10 -0.04 7.03 6.74 1x1cA1 ASN 98 HD22 -0.03 0.62 0.11 -0.04 7.74 8.40 1x1cA1 LEU 99 H -0.08 0.53 -0.32 -0.55 8.37 7.94 1x1cA1 LEU 99 HA -0.04 0.12 0.71 -0.75 4.35 4.39 1x1cA1 LEU 99 HB2 -0.15 -0.08 -0.10 -0.04 1.64 1.26 1x1cA1 LEU 99 HB3 -0.07 -0.01 0.12 -0.04 1.64 1.64 1x1cA1 LEU 99 HG 0.03 0.05 -0.10 -0.04 1.64 1.58 1x1cA1 LEU 99 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 1x1cA1 LEU 99 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 1x1cA1 HIS 100 H -0.01 0.62 0.20 -0.55 8.41 8.68 1x1cA1 HIS 100 HA -0.24 0.10 0.78 -0.75 4.63 4.51 1x1cA1 HIS 100 HB2 -0.17 0.12 -0.16 -0.04 3.26 3.01 1x1cA1 HIS 100 HB3 -0.11 -0.01 0.12 -0.04 3.20 3.16 1x1cA1 HIS 100 HD2 -0.24 0.06 -0.09 -0.04 6.97 6.66 1x1cA1 HIS 100 HE1 -0.04 0.17 -0.03 -0.04 7.75 7.80 1x1cA1 GLN 101 H -0.57 0.48 0.34 -0.55 8.47 8.17 1x1cA1 GLN 101 HA -0.21 0.06 0.61 -0.75 4.36 4.06 1x1cA1 GLN 101 HB2 -0.68 -0.02 0.14 -0.04 2.15 1.56 1x1cA1 GLN 101 HB3 -1.59 0.10 0.06 -0.04 2.02 0.55 1x1cA1 GLN 101 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.30 1x1cA1 GLN 101 HG3 0.02 -0.10 -0.01 -0.04 2.39 2.26 1x1cA1 GLN 101 HE21 0.11 -0.02 -0.02 -0.04 6.97 6.99 1x1cA1 GLN 101 HE22 0.17 -0.00 -0.03 -0.04 7.69 7.78 1x1cA1 THR 102 H -0.81 0.31 0.05 -0.55 8.28 7.28 1x1cA1 THR 102 HA 0.03 -0.05 0.33 -0.75 4.39 3.94 1x1cA1 THR 102 HB -0.44 0.07 0.03 -0.04 4.32 3.94 1x1cA1 THR 102 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.08 1x1cA1 PRO 103 HA 0.03 0.03 0.44 -0.51 4.44 4.44 1x1cA1 PRO 103 HB2 -0.00 -0.05 0.14 -0.04 2.28 2.33 1x1cA1 PRO 103 HB3 -0.01 0.01 0.00 -0.04 2.02 1.98 1x1cA1 PRO 103 HG2 0.09 0.14 0.06 -0.04 2.03 2.28 1x1cA1 PRO 103 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 1x1cA1 PRO 103 HD2 -0.20 0.27 -0.28 -0.04 3.68 3.43 1x1cA1 PRO 103 HD3 -0.22 0.15 -0.00 -0.04 3.65 3.53 1x1cA1 VAL 104 H 0.01 0.28 0.00 -0.55 8.24 7.98 1x1cA1 VAL 104 HA 0.08 -0.02 0.40 -0.75 4.13 3.84 1x1cA1 VAL 104 HB 0.08 0.04 0.13 -0.04 2.12 2.33 1x1cA1 VAL 104 HG13 0.07 0.06 -0.06 -0.04 0.97 1.00 1x1cA1 VAL 104 HG23 0.14 -0.03 0.04 -0.04 0.95 1.06 1x1cA1 ALA 105 H 0.08 0.62 -0.36 -0.55 8.40 8.20 1x1cA1 ALA 105 HA 0.22 -0.03 0.40 -0.75 4.34 4.18 1x1cA1 ALA 105 HB3 0.27 0.04 0.01 -0.04 1.41 1.69 1x1cA1 LYS 106 H 0.12 0.69 0.07 -0.55 8.42 8.75 1x1cA1 LYS 106 HA 0.14 -0.03 0.40 -0.75 4.32 4.08 1x1cA1 LYS 106 HB2 0.12 0.19 0.21 -0.04 1.87 2.35 1x1cA1 LYS 106 HB3 0.12 -0.06 0.04 -0.04 1.79 1.85 1x1cA1 LYS 106 HG2 0.10 -0.05 0.04 -0.04 1.46 1.51 1x1cA1 LYS 106 HG3 0.11 0.09 0.12 -0.04 1.46 1.74 1x1cA1 LYS 106 HD2 0.08 0.02 -0.02 -0.04 1.69 1.73 1x1cA1 LYS 106 HD3 0.08 -0.04 0.00 -0.04 1.68 1.68 1x1cA1 LYS 106 HE2 0.08 0.00 -0.01 -0.04 2.99 3.03 1x1cA1 LYS 106 HE3 0.10 0.01 -0.04 -0.04 2.99 3.01 1x1cA1 ALA 107 H 0.16 0.46 -0.18 -0.55 8.40 8.29 1x1cA1 ALA 107 HA 0.24 -0.01 0.40 -0.75 4.34 4.22 1x1cA1 ALA 107 HB3 0.19 0.03 0.11 -0.04 1.41 1.70 1x1cA1 MET 108 H 0.23 0.57 -0.26 -0.55 8.47 8.46 1x1cA1 MET 108 HA 0.34 -0.02 0.58 -0.75 4.52 4.67 1x1cA1 MET 108 HB2 0.31 0.18 0.21 -0.04 2.15 2.81 1x1cA1 MET 108 HB3 0.35 -0.09 0.03 -0.04 2.03 2.28 1x1cA1 MET 108 HG2 0.19 0.27 0.09 -0.04 2.63 3.14 1x1cA1 MET 108 HG3 0.18 -0.06 0.01 -0.04 2.56 2.64 1x1cA1 MET 108 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 1x1cA1 ALA 109 H 0.26 0.63 0.03 -0.55 8.40 8.77 1x1cA1 ALA 109 HA 0.30 -0.01 0.44 -0.75 4.34 4.32 1x1cA1 ALA 109 HB3 0.09 0.03 0.12 -0.04 1.41 1.62 1x1cA1 PHE 110 H 0.37 0.41 -0.39 -0.55 8.34 8.17 1x1cA1 PHE 110 HA 0.11 0.08 0.55 -0.75 4.62 4.60 1x1cA1 PHE 110 HB2 0.10 0.07 0.09 -0.04 3.15 3.36 1x1cA1 PHE 110 HB3 0.13 0.12 0.16 -0.04 3.06 3.44 1x1cA1 PHE 110 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 1x1cA1 PHE 110 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.22 1x1cA1 PHE 110 HZ -0.03 0.07 -0.05 -0.04 7.32 7.27 1x1cA1 LEU 111 H 0.41 0.52 0.05 -0.55 8.37 8.80 1x1cA1 LEU 111 HA 0.20 -0.00 0.41 -0.75 4.35 4.21 1x1cA1 LEU 111 HB2 0.47 0.10 0.15 -0.04 1.64 2.32 1x1cA1 LEU 111 HB3 -0.21 -0.07 0.05 -0.04 1.64 1.38 1x1cA1 LEU 111 HG 0.35 0.31 0.17 -0.04 1.64 2.43 1x1cA1 LEU 111 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.08 1x1cA1 LEU 111 HD23 0.38 -0.03 0.02 -0.04 0.89 1.22 1x1cA1 ALA 112 H 0.35 0.53 -0.37 -0.55 8.40 8.36 1x1cA1 ALA 112 HA 0.37 -0.06 0.38 -0.75 4.34 4.28 1x1cA1 ALA 112 HB3 0.33 0.07 0.07 -0.04 1.41 1.84 1x1cA1 ASP 113 H 0.05 0.31 -0.19 -0.55 8.40 8.02 1x1cA1 ASP 113 HA -0.01 0.03 0.48 -0.75 4.63 4.37 1x1cA1 ASP 113 HB2 -0.20 0.11 0.22 -0.04 2.71 2.80 1x1cA1 ASP 113 HB3 -0.15 -0.00 -0.00 -0.04 2.70 2.50 1x1cA1 ASP 114 H -0.26 0.72 0.11 -0.55 8.40 8.41 1x1cA1 ASP 114 HA -0.13 0.05 0.35 -0.75 4.63 4.14 1x1cA1 ASP 114 HB2 -0.72 0.02 0.06 -0.04 2.71 2.03 1x1cA1 ASP 114 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.59 1x1cA1 PHE 115 H 0.05 0.68 -0.25 -0.55 8.34 8.26 1x1cA1 PHE 115 HA -0.05 0.19 0.73 -0.75 4.62 4.73 1x1cA1 PHE 115 HB2 0.03 -0.02 -0.21 -0.04 3.15 2.90 1x1cA1 PHE 115 HB3 -0.28 -0.05 0.01 -0.04 3.06 2.70 1x1cA1 PHE 115 HD2 -0.20 0.04 -0.21 -0.04 7.28 6.87 1x1cA1 PHE 115 HE2 0.02 0.03 -0.25 -0.04 7.38 7.14 1x1cA1 PHE 115 HZ -0.03 0.01 -0.25 -0.04 7.32 7.01 1x1cA1 TYR 116 H -0.03 0.48 0.14 -0.55 8.29 8.34 1x1cA1 TYR 116 HA 0.05 0.03 0.37 -0.75 4.56 4.26 1x1cA1 TYR 116 HB2 0.02 0.02 0.17 -0.04 3.06 3.23 1x1cA1 TYR 116 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.90 1x1cA1 TYR 116 HD2 0.13 -0.02 -0.23 -0.04 7.15 6.99 1x1cA1 TYR 116 HE2 0.07 0.02 -0.04 -0.04 6.85 6.87 1x1cA1 MET 117 H 0.07 0.69 0.07 -0.55 8.47 8.76 1x1cA1 MET 117 HA 0.00 0.02 0.45 -0.75 4.52 4.23 1x1cA1 MET 117 HB2 -0.00 0.14 0.10 -0.04 2.15 2.35 1x1cA1 MET 117 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.00 1x1cA1 MET 117 HG2 0.06 0.11 0.01 -0.04 2.63 2.78 1x1cA1 MET 117 HG3 0.03 -0.04 -0.01 -0.04 2.56 2.50 1x1cA1 MET 117 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.93 1x1cA1 GLY 118 H -0.15 0.35 -0.63 -0.55 8.43 7.45 1x1cA1 GLY 118 HA2 -0.10 0.13 0.82 -0.51 4.01 4.34 1x1cA1 GLY 118 HA3 -0.15 0.06 0.26 -0.51 4.01 3.67 1x1cA1 LEU 119 H -0.16 0.48 -0.19 -0.55 8.37 7.95 1x1cA1 LEU 119 HA -0.45 0.09 0.34 -0.75 4.35 3.58 1x1cA1 LEU 119 HB2 -0.05 0.12 0.15 -0.04 1.64 1.81 1x1cA1 LEU 119 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.61 1x1cA1 LEU 119 HG -0.02 -0.04 -0.21 -0.04 1.64 1.33 1x1cA1 LEU 119 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1x1cA1 LEU 119 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 1x1cA1 SER 120 H -0.08 0.17 -0.21 -0.55 8.46 7.79 1x1cA1 SER 120 HA -0.05 0.06 0.36 -0.75 4.49 4.11 1x1cA1 SER 120 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 1x1cA1 SER 120 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93 1x1cA1 GLN 121 H -0.10 0.28 -0.37 -0.55 8.47 7.73 1x1cA1 GLN 121 HA -0.05 0.03 0.43 -0.75 4.36 4.02 1x1cA1 GLN 121 HB2 -0.11 0.25 0.07 -0.04 2.15 2.33 1x1cA1 GLN 121 HB3 -0.06 -0.03 -0.09 -0.04 2.02 1.80 1x1cA1 GLN 121 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.28 1x1cA1 GLN 121 HG3 -0.07 -0.11 0.00 -0.04 2.39 2.17 1x1cA1 GLN 121 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 1x1cA1 GLN 121 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.56 1x1cA1 ALA 122 H -0.16 0.31 -0.12 -0.55 8.40 7.88 1x1cA1 ALA 122 HA -0.03 0.17 0.47 -0.75 4.34 4.20 1x1cA1 ALA 122 HB3 -0.12 0.01 -0.02 -0.04 1.41 1.25 1x1cA1 VAL 123 H -0.05 0.57 -0.02 -0.55 8.24 8.19 1x1cA1 VAL 123 HA -0.00 0.10 0.43 -0.75 4.13 3.90 1x1cA1 VAL 123 HB -0.02 0.08 0.13 -0.04 2.12 2.26 1x1cA1 VAL 123 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1x1cA1 VAL 123 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1x1cA1 ARG 124 H -0.03 0.29 -0.47 -0.55 8.46 7.69 1x1cA1 ARG 124 HA -0.01 0.05 0.56 -0.75 4.34 4.18 1x1cA1 ARG 124 HB2 -0.03 0.07 0.21 -0.04 1.90 2.11 1x1cA1 ARG 124 HB3 -0.02 -0.09 0.20 -0.04 1.80 1.85 1x1cA1 ARG 124 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1x1cA1 ARG 124 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 1x1cA1 ARG 124 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 1x1cA1 ARG 124 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 1x1cA1 GLY 125 H -0.01 0.80 -0.51 -0.55 8.43 8.16 1x1cA1 GLY 125 HA2 -0.01 0.11 0.35 -0.51 4.01 3.96 1x1cA1 GLY 125 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 1x1cA1 GLN 126 H -0.02 0.27 -0.45 -0.55 8.47 7.72 1x1cA1 GLN 126 HA -0.01 0.04 0.43 -0.75 4.36 4.06 1x1cA1 GLN 126 HB2 -0.03 -0.05 -0.04 -0.04 2.15 1.98 1x1cA1 GLN 126 HB3 -0.02 -0.07 0.09 -0.04 2.02 1.98 1x1cA1 GLN 126 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 1x1cA1 GLN 126 HG3 -0.02 0.14 -0.03 -0.04 2.39 2.45 1x1cA1 GLN 126 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.84 1x1cA1 GLN 126 HE22 -0.02 0.06 0.03 -0.04 7.69 7.72 1x1cA1 LYS 127 H -0.02 0.28 -0.47 -0.55 8.42 7.65 1x1cA1 LYS 127 HA -0.00 0.12 0.80 -0.75 4.32 4.48 1x1cA1 LYS 127 HB2 -0.05 -0.03 -0.35 -0.04 1.87 1.39 1x1cA1 LYS 127 HB3 -0.08 -0.09 -0.26 -0.04 1.79 1.32 1x1cA1 LYS 127 HG2 0.02 0.16 -0.14 -0.04 1.46 1.46 1x1cA1 LYS 127 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 1x1cA1 LYS 127 HD2 -0.13 -0.07 -0.05 -0.04 1.69 1.40 1x1cA1 LYS 127 HD3 -0.31 -0.02 -0.13 -0.04 1.68 1.18 1x1cA1 LYS 127 HE2 -0.18 -0.10 -0.05 -0.04 2.99 2.63 1x1cA1 LYS 127 HE3 -0.05 0.04 0.09 -0.04 2.99 3.02 1x1cA1 ASN 128 H 0.05 0.13 0.16 -0.55 8.53 8.32 1x1cA1 ASN 128 HA 0.13 0.38 0.98 -0.75 4.76 5.49 1x1cA1 ASN 128 HB2 0.03 -0.10 0.02 -0.04 2.88 2.79 1x1cA1 ASN 128 HB3 0.05 0.05 0.11 -0.04 2.79 2.96 1x1cA1 ASN 128 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.89 1x1cA1 ASN 128 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.65 1x1cA1 PHE 129 H 0.22 0.47 0.20 -0.55 8.34 8.68 1x1cA1 PHE 129 HA 0.14 0.07 0.76 -0.75 4.62 4.84 1x1cA1 PHE 129 HB2 -0.63 0.01 0.03 -0.04 3.15 2.52 1x1cA1 PHE 129 HB3 -0.17 0.05 0.05 -0.04 3.06 2.94 1x1cA1 PHE 129 HD2 -0.44 0.02 -0.11 -0.04 7.28 6.71 1x1cA1 PHE 129 HE2 -0.10 -0.03 -0.10 -0.04 7.38 7.12 1x1cA1 PHE 129 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.17 1x1cA1 LYS 130 H -0.51 0.03 0.17 -0.55 8.42 7.55 1x1cA1 LYS 130 HA -0.27 0.18 0.88 -0.75 4.32 4.36 1x1cA1 LYS 130 HB2 -0.10 0.02 -0.04 -0.04 1.87 1.71 1x1cA1 LYS 130 HB3 -0.15 -0.06 0.14 -0.04 1.79 1.68 1x1cA1 LYS 130 HG2 -0.12 0.22 -0.24 -0.04 1.46 1.28 1x1cA1 LYS 130 HG3 -0.08 -0.06 -0.00 -0.04 1.46 1.27 1x1cA1 LYS 130 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1x1cA1 LYS 130 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1x1cA1 LYS 130 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1x1cA1 LYS 130 HE3 -0.03 0.12 -0.03 -0.04 2.99 3.02 1x1cA1 GLY 131 H -0.52 -0.01 0.10 -0.55 8.43 7.46 1x1cA1 GLY 131 HA2 -0.15 -0.05 0.32 -0.51 4.01 3.62 1x1cA1 GLY 131 HA3 -0.34 0.18 0.46 -0.51 4.01 3.80 1x1cA1 GLN 132 H -0.04 0.06 0.11 -0.55 8.47 8.06 1x1cA1 GLN 132 HA -0.44 0.09 0.45 -0.75 4.36 3.71 1x1cA1 GLN 132 HB2 -0.43 -0.03 0.16 -0.04 2.15 1.82 1x1cA1 GLN 132 HB3 -0.50 -0.05 0.13 -0.04 2.02 1.56 1x1cA1 GLN 132 HG2 -0.62 0.01 -0.06 -0.04 2.40 1.69 1x1cA1 GLN 132 HG3 -1.46 0.02 0.03 -0.04 2.39 0.93 1x1cA1 GLN 132 HE21 -0.13 0.01 -0.06 -0.04 6.97 6.76 1x1cA1 GLN 132 HE22 -0.38 0.01 -0.02 -0.04 7.69 7.25 1x1cA1 VAL 133 H -0.24 0.07 0.08 -0.55 8.24 7.60 1x1cA1 VAL 133 HA -0.19 0.22 0.87 -0.75 4.13 4.28 1x1cA1 VAL 133 HB -0.27 -0.05 0.10 -0.04 2.12 1.86 1x1cA1 VAL 133 HG13 -0.89 -0.01 -0.09 -0.04 0.97 -0.06 1x1cA1 VAL 133 HG23 -0.39 0.05 -0.13 -0.04 0.95 0.44 1x1cA1 PRO 134 HA 0.14 0.20 0.48 -0.51 4.44 4.76 1x1cA1 PRO 134 HB2 0.08 0.07 -0.12 -0.04 2.28 2.27 1x1cA1 PRO 134 HB3 0.04 0.09 0.03 -0.04 2.02 2.13 1x1cA1 PRO 134 HG2 0.05 -0.11 -0.02 -0.04 2.03 1.91 1x1cA1 PRO 134 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1x1cA1 PRO 134 HD2 -0.05 -0.04 0.20 -0.04 3.68 3.75 1x1cA1 PRO 134 HD3 -0.04 0.22 0.14 -0.04 3.65 3.93 1x1cA1 TYR 135 H 0.29 0.33 0.14 -0.55 8.29 8.49 1x1cA1 TYR 135 HA 0.22 0.01 0.71 -0.75 4.56 4.75 1x1cA1 TYR 135 HB2 0.21 0.04 -0.07 -0.04 3.06 3.20 1x1cA1 TYR 135 HB3 0.16 0.05 0.09 -0.04 2.98 3.23 1x1cA1 TYR 135 HD2 -0.33 0.02 -0.14 -0.04 7.15 6.66 1x1cA1 TYR 135 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.69 1x1cA1 PRO 136 HA -0.70 0.07 0.42 -0.51 4.44 3.72 1x1cA1 PRO 136 HB2 -0.22 0.03 0.02 -0.04 2.28 2.07 1x1cA1 PRO 136 HB3 -0.59 -0.01 0.11 -0.04 2.02 1.48 1x1cA1 PRO 136 HG2 -0.07 0.04 0.11 -0.04 2.03 2.07 1x1cA1 PRO 136 HG3 -0.09 -0.01 0.10 -0.04 2.03 1.99 1x1cA1 PRO 136 HD2 -0.00 0.12 0.32 -0.04 3.68 4.08 1x1cA1 PRO 136 HD3 -0.06 0.08 0.21 -0.04 3.65 3.83 1x1cA1 PRO 137 HA 0.11 0.10 0.30 -0.51 4.44 4.44 1x1cA1 PRO 137 HB2 0.12 -0.05 -0.18 -0.04 2.28 2.13 1x1cA1 PRO 137 HB3 0.16 -0.14 -0.32 -0.04 2.02 1.68 1x1cA1 PRO 137 HG2 0.56 -0.01 -0.00 -0.04 2.03 2.53 1x1cA1 PRO 137 HG3 0.76 0.25 0.04 -0.04 2.03 3.04 1x1cA1 PRO 137 HD2 -0.05 0.03 0.13 -0.04 3.68 3.76 1x1cA1 PRO 137 HD3 -0.08 0.10 0.27 -0.04 3.65 3.89 1x1cA1 VAL 138 H 0.04 -0.07 0.19 -0.55 8.24 7.84 1x1cA1 VAL 138 HA 0.02 0.16 0.86 -0.75 4.13 4.41 1x1cA1 VAL 138 HB 0.01 -0.09 0.15 -0.04 2.12 2.15 1x1cA1 VAL 138 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.88 1x1cA1 VAL 138 HG23 0.01 0.05 -0.11 -0.04 0.95 0.85 1x1cA1 THR 139 H 0.01 0.06 0.22 -0.55 8.28 8.02 1x1cA1 THR 139 HA 0.00 0.16 0.46 -0.75 4.39 4.26 1x1cA1 THR 139 HB -0.01 -0.08 0.18 -0.04 4.32 4.36 1x1cA1 THR 139 HG23 -0.01 -0.09 0.10 -0.04 1.22 1.17 1x1cA1 ARG 140 H 0.00 0.21 0.25 -0.55 8.46 8.37 1x1cA1 ARG 140 HA 0.02 0.29 0.55 -0.75 4.34 4.45 1x1cA1 ARG 140 HB2 0.01 0.06 0.18 -0.04 1.90 2.10 1x1cA1 ARG 140 HB3 0.00 -0.05 0.18 -0.04 1.80 1.89 1x1cA1 ARG 140 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.48 1x1cA1 ARG 140 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1x1cA1 ARG 140 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1x1cA1 ARG 140 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1x1cA1 GLU 141 H -0.00 0.07 -0.05 -0.55 8.60 8.07 1x1cA1 GLU 141 HA 0.00 0.13 0.35 -0.75 4.29 4.03 1x1cA1 GLU 141 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 1x1cA1 GLU 141 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1x1cA1 GLU 141 HG2 -0.05 0.02 -0.08 -0.04 2.34 2.19 1x1cA1 GLU 141 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1x1cA1 ASP 142 H -0.00 -0.10 -0.50 -0.55 8.40 7.25 1x1cA1 ASP 142 HA -0.07 0.13 0.42 -0.75 4.63 4.35 1x1cA1 ASP 142 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 1x1cA1 ASP 142 HB3 0.06 0.07 0.03 -0.04 2.70 2.82 1x1cA1 ASN 143 H 0.05 0.66 -0.11 -0.55 8.53 8.58 1x1cA1 ASN 143 HA 0.19 0.00 0.39 -0.75 4.76 4.59 1x1cA1 ASN 143 HB2 0.05 0.22 0.11 -0.04 2.88 3.22 1x1cA1 ASN 143 HB3 0.06 -0.07 -0.12 -0.04 2.79 2.61 1x1cA1 ASN 143 HD21 0.04 0.04 -0.51 -0.04 7.03 6.56 1x1cA1 ASN 143 HD22 0.05 0.30 -0.32 -0.04 7.74 7.73 1x1cA1 LEU 144 H 0.04 0.70 -0.10 -0.55 8.37 8.46 1x1cA1 LEU 144 HA 0.03 -0.04 0.31 -0.75 4.35 3.89 1x1cA1 LEU 144 HB2 0.02 0.20 0.12 -0.04 1.64 1.94 1x1cA1 LEU 144 HB3 0.03 0.07 -0.00 -0.04 1.64 1.69 1x1cA1 LEU 144 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1x1cA1 LEU 144 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1x1cA1 LEU 144 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1x1cA1 TYR 145 H 0.09 0.42 -0.43 -0.55 8.29 7.82 1x1cA1 TYR 145 HA -0.08 0.04 0.39 -0.75 4.56 4.15 1x1cA1 TYR 145 HB2 -0.17 0.02 0.12 -0.04 3.06 2.99 1x1cA1 TYR 145 HB3 -0.31 0.22 0.20 -0.04 2.98 3.06 1x1cA1 TYR 145 HD2 -0.77 0.04 -0.01 -0.04 7.15 6.37 1x1cA1 TYR 145 HE2 -0.33 0.01 -0.02 -0.04 6.85 6.47 1x1cA1 PHE 146 H 0.03 0.39 -0.11 -0.55 8.34 8.10 1x1cA1 PHE 146 HA -0.40 0.08 0.60 -0.75 4.62 4.15 1x1cA1 PHE 146 HB2 -0.07 0.08 0.23 -0.04 3.15 3.36 1x1cA1 PHE 146 HB3 -0.37 -0.06 0.03 -0.04 3.06 2.63 1x1cA1 PHE 146 HD2 0.05 -0.03 0.05 -0.04 7.28 7.31 1x1cA1 PHE 146 HE2 0.28 0.08 -0.03 -0.04 7.38 7.68 1x1cA1 PHE 146 HZ 0.32 0.12 -0.14 -0.04 7.32 7.57 1x1cA1 GLU 147 H 0.03 0.76 0.12 -0.55 8.60 8.97 1x1cA1 GLU 147 HA -0.08 -0.07 0.38 -0.75 4.29 3.77 1x1cA1 GLU 147 HB2 0.02 0.11 -0.01 -0.04 2.09 2.17 1x1cA1 GLU 147 HB3 0.02 -0.13 0.06 -0.04 1.99 1.91 1x1cA1 GLU 147 HG2 0.06 0.25 0.07 -0.04 2.34 2.68 1x1cA1 GLU 147 HG3 0.04 -0.03 -0.13 -0.04 2.34 2.19 1x1cA1 GLU 148 H -0.06 0.37 -0.78 -0.55 8.60 7.59 1x1cA1 GLU 148 HA 0.00 0.04 0.56 -0.75 4.29 4.14 1x1cA1 GLU 148 HB2 -0.01 0.13 0.10 -0.04 2.09 2.26 1x1cA1 GLU 148 HB3 -0.06 0.12 0.06 -0.04 1.99 2.08 1x1cA1 GLU 148 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 1x1cA1 GLU 148 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1x1cA1 ILE 149 H -0.09 0.45 -0.08 -0.55 8.25 7.99 1x1cA1 ILE 149 HA 0.02 0.06 0.59 -0.75 4.18 4.10 1x1cA1 ILE 149 HB 0.01 0.12 0.32 -0.04 1.89 2.29 1x1cA1 ILE 149 HG12 -0.07 -0.11 -0.06 -0.04 1.49 1.21 1x1cA1 ILE 149 HG13 -0.28 0.27 0.15 -0.04 1.21 1.31 1x1cA1 ILE 149 HG23 0.18 -0.02 -0.10 -0.04 0.93 0.95 1x1cA1 ILE 149 HD13 -0.19 -0.03 0.01 -0.04 0.88 0.63 1x1cA1 HIS 150 H 0.05 0.53 0.10 -0.55 8.41 8.54 1x1cA1 HIS 150 HA 0.06 0.04 0.29 -0.75 4.63 4.27 1x1cA1 HIS 150 HB2 0.05 -0.05 0.08 -0.04 3.26 3.31 1x1cA1 HIS 150 HB3 0.04 0.00 -0.02 -0.04 3.20 3.19 1x1cA1 HIS 150 HD2 0.10 -0.04 -0.02 -0.04 6.97 6.97 1x1cA1 HIS 150 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1x1cA1 ARG 151 H 0.09 0.37 -0.42 -0.55 8.46 7.95 1x1cA1 ARG 151 HA 0.04 -0.07 0.45 -0.75 4.34 4.00 1x1cA1 ARG 151 HB2 0.01 -0.17 0.11 -0.04 1.90 1.82 1x1cA1 ARG 151 HB3 0.04 0.25 0.23 -0.04 1.80 2.27 1x1cA1 ARG 151 HG2 0.02 0.19 0.06 -0.04 1.67 1.89 1x1cA1 ARG 151 HG3 -0.00 0.09 -0.19 -0.04 1.67 1.53 1x1cA1 ARG 151 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 1x1cA1 ARG 151 HD3 -0.01 0.04 0.02 -0.04 3.22 3.24 1x1cA1 SER 152 H 0.05 0.33 -0.37 -0.55 8.46 7.93 1x1cA1 SER 152 HA 0.01 0.17 0.43 -0.75 4.49 4.34 1x1cA1 SER 152 HB2 0.04 0.07 0.29 -0.04 3.95 4.30 1x1cA1 SER 152 HB3 0.03 0.14 0.28 -0.04 3.93 4.34 1x1cA1 ASN 153 H 0.04 0.32 -0.56 -0.55 8.53 7.79 1x1cA1 ASN 153 HA 0.01 0.19 0.72 -0.75 4.76 4.94 1x1cA1 ASN 153 HB2 0.10 -0.07 0.18 -0.04 2.88 3.05 1x1cA1 ASN 153 HB3 0.06 0.06 -0.23 -0.04 2.79 2.64 1x1cA1 ASN 153 HD21 0.13 -0.05 -0.00 -0.04 7.03 7.07 1x1cA1 ASN 153 HD22 0.13 -0.03 0.03 -0.04 7.74 7.83 1x1cA1 ALA 154 H -0.03 0.43 0.10 -0.55 8.40 8.36 1x1cA1 ALA 154 HA -0.04 0.10 0.84 -0.75 4.34 4.49 1x1cA1 ALA 154 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1x1cA1 LYS 155 H -0.15 0.67 0.07 -0.55 8.42 8.46 1x1cA1 LYS 155 HA -0.22 0.03 0.34 -0.75 4.32 3.72 1x1cA1 LYS 155 HB2 -0.26 -0.01 -0.12 -0.04 1.87 1.44 1x1cA1 LYS 155 HB3 -0.57 0.03 0.01 -0.04 1.79 1.22 1x1cA1 LYS 155 HG2 -0.76 -0.03 -0.31 -0.04 1.46 0.32 1x1cA1 LYS 155 HG3 -0.31 -0.00 -0.02 -0.04 1.46 1.08 1x1cA1 LYS 155 HD2 -0.22 0.01 -0.11 -0.04 1.69 1.32 1x1cA1 LYS 155 HD3 -0.58 0.01 -0.09 -0.04 1.68 0.98 1x1cA1 LYS 155 HE2 -0.09 0.03 -0.05 -0.04 2.99 2.84 1x1cA1 LYS 155 HE3 -0.29 -0.03 -0.08 -0.04 2.99 2.55 1x1cA1 PHE 156 H -0.19 0.19 -0.29 -0.55 8.34 7.49 1x1cA1 PHE 156 HA -0.26 0.12 0.65 -0.75 4.62 4.38 1x1cA1 PHE 156 HB2 0.13 0.04 0.05 -0.04 3.15 3.33 1x1cA1 PHE 156 HB3 0.16 0.10 0.09 -0.04 3.06 3.37 1x1cA1 PHE 156 HD2 -0.15 0.02 -0.00 -0.04 7.28 7.10 1x1cA1 PHE 156 HE2 0.02 0.02 -0.03 -0.04 7.38 7.36 1x1cA1 PHE 156 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 1x1cA1 ALA 157 H -0.25 0.21 -0.15 -0.55 8.40 7.66 1x1cA1 ALA 157 HA -0.43 0.09 0.45 -0.75 4.34 3.69 1x1cA1 ALA 157 HB3 -0.27 0.02 0.05 -0.04 1.41 1.17 1x1cA1 ILE 158 H -0.16 0.53 -0.17 -0.55 8.25 7.90 1x1cA1 ILE 158 HA -0.10 0.02 0.35 -0.75 4.18 3.70 1x1cA1 ILE 158 HB -0.16 0.12 0.10 -0.04 1.89 1.91 1x1cA1 ILE 158 HG12 -0.08 -0.07 -0.03 -0.04 1.49 1.27 1x1cA1 ILE 158 HG13 -0.11 0.16 -0.01 -0.04 1.21 1.21 1x1cA1 ILE 158 HG23 -0.12 0.01 -0.18 -0.04 0.93 0.59 1x1cA1 ILE 158 HD13 -0.09 -0.03 -0.21 -0.04 0.88 0.52 1x1cA1 GLN 159 H -0.19 0.52 -0.12 -0.55 8.47 8.13 1x1cA1 GLN 159 HA -0.14 0.04 0.30 -0.75 4.36 3.80 1x1cA1 GLN 159 HB2 -0.31 0.25 0.24 -0.04 2.15 2.28 1x1cA1 GLN 159 HB3 -0.50 0.02 0.01 -0.04 2.02 1.50 1x1cA1 GLN 159 HG2 -0.46 -0.05 -0.03 -0.04 2.40 1.83 1x1cA1 GLN 159 HG3 -0.21 -0.01 -0.04 -0.04 2.39 2.08 1x1cA1 GLN 159 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.78 1x1cA1 GLN 159 HE22 -0.16 -0.04 -0.04 -0.04 7.69 7.42 1x1cA1 LEU 160 H -0.04 0.44 -0.37 -0.55 8.37 7.86 1x1cA1 LEU 160 HA 0.19 0.03 0.34 -0.75 4.35 4.16 1x1cA1 LEU 160 HB2 0.25 0.06 0.00 -0.04 1.64 1.91 1x1cA1 LEU 160 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 1x1cA1 LEU 160 HG 0.07 -0.00 -0.28 -0.04 1.64 1.38 1x1cA1 LEU 160 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.90 1x1cA1 LEU 160 HD23 0.11 0.01 -0.24 -0.04 0.89 0.74 1x1cA1 LEU 161 H -0.03 0.42 -0.28 -0.55 8.37 7.93 1x1cA1 LEU 161 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 1x1cA1 LEU 161 HB2 -0.04 0.15 0.16 -0.04 1.64 1.86 1x1cA1 LEU 161 HB3 -0.01 0.00 -0.11 -0.04 1.64 1.49 1x1cA1 LEU 161 HG -0.03 -0.02 -0.04 -0.04 1.64 1.50 1x1cA1 LEU 161 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1x1cA1 LEU 161 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.67 1x1cA1 LEU 162 H -0.04 0.56 -0.07 -0.55 8.37 8.28 1x1cA1 LEU 162 HA 0.08 0.04 0.30 -0.75 4.35 4.01 1x1cA1 LEU 162 HB2 -0.11 0.06 0.01 -0.04 1.64 1.57 1x1cA1 LEU 162 HB3 -0.24 0.00 -0.01 -0.04 1.64 1.36 1x1cA1 LEU 162 HG -0.13 0.15 -0.01 -0.04 1.64 1.61 1x1cA1 LEU 162 HD13 -0.31 -0.03 -0.14 -0.04 0.93 0.41 1x1cA1 LEU 162 HD23 -0.33 -0.02 -0.19 -0.04 0.89 0.31 1x1cA1 GLU 163 H 0.04 0.21 -0.63 -0.55 8.60 7.67 1x1cA1 GLU 163 HA 0.05 0.12 0.61 -0.75 4.29 4.32 1x1cA1 GLU 163 HB2 0.11 0.04 0.06 -0.04 2.09 2.26 1x1cA1 GLU 163 HB3 0.08 -0.08 -0.02 -0.04 1.99 1.93 1x1cA1 GLU 163 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 1x1cA1 GLU 163 HG3 0.05 0.16 -0.00 -0.04 2.34 2.51 1x1cA1 GLU 164 H 0.06 0.45 0.05 -0.55 8.60 8.62 1x1cA1 GLU 164 HA 0.05 0.22 0.98 -0.75 4.29 4.79 1x1cA1 GLU 164 HB2 0.04 0.02 -0.03 -0.04 2.09 2.09 1x1cA1 GLU 164 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 1x1cA1 GLU 164 HG2 0.07 0.01 -0.19 -0.04 2.34 2.18 1x1cA1 GLU 164 HG3 0.04 -0.12 -0.09 -0.04 2.34 2.13 1x1cA1 ALA 165 H 0.08 0.80 0.08 -0.55 8.40 8.82 1x1cA1 ALA 165 HA -0.00 -0.06 0.39 -0.75 4.34 3.91 1x1cA1 ALA 165 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 1x1cA1 LYS 166 H -0.02 0.15 0.12 -0.55 8.42 8.11 1x1cA1 LYS 166 HA 0.07 0.10 0.74 -0.75 4.32 4.46 1x1cA1 LYS 166 HB2 -0.01 -0.01 0.18 -0.04 1.87 1.99 1x1cA1 LYS 166 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1x1cA1 LYS 166 HG2 0.04 -0.00 -0.06 -0.04 1.46 1.40 1x1cA1 LYS 166 HG3 0.02 0.21 -0.04 -0.04 1.46 1.61 1x1cA1 LYS 166 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1x1cA1 LYS 166 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1x1cA1 LYS 166 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1x1cA1 LYS 166 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x1cA1 LEU 167 H 0.03 0.22 0.02 -0.55 8.37 8.10 1x1cA1 LEU 167 HA -0.13 0.27 0.81 -0.75 4.35 4.54 1x1cA1 LEU 167 HB2 -1.13 0.05 -0.11 -0.04 1.64 0.41 1x1cA1 LEU 167 HB3 -0.40 -0.01 0.05 -0.04 1.64 1.24 1x1cA1 LEU 167 HG -0.44 -0.07 -0.59 -0.04 1.64 0.50 1x1cA1 LEU 167 HD13 -0.69 -0.00 -0.19 -0.04 0.93 -0.01 1x1cA1 LEU 167 HD23 -0.19 0.06 -0.14 -0.04 0.89 0.58 1x1cA1 ASP 168 H 0.06 0.06 0.01 -0.55 8.40 7.98 1x1cA1 ASP 168 HA 0.11 0.05 0.47 -0.75 4.63 4.50 1x1cA1 ASP 168 HB2 0.05 0.02 0.01 -0.04 2.71 2.75 1x1cA1 ASP 168 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 1x1cA1 GLY 169 H 0.04 0.13 0.15 -0.55 8.43 8.21 1x1cA1 GLY 169 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1x1cA1 GLY 169 HA3 0.01 0.12 0.51 -0.51 4.01 4.13 1x1cA1 VAL 170 H -0.01 0.55 -0.56 -0.55 8.24 7.66 1x1cA1 VAL 170 HA -0.03 0.03 0.54 -0.75 4.13 3.91 1x1cA1 VAL 170 HB -0.12 0.14 0.08 -0.04 2.12 2.18 1x1cA1 VAL 170 HG13 -0.09 -0.03 -0.35 -0.04 0.97 0.45 1x1cA1 VAL 170 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.70 1x1cA1 LYS 171 H -0.03 0.04 0.14 -0.55 8.42 8.02 1x1cA1 LYS 171 HA -0.01 0.35 0.78 -0.75 4.32 4.69 1x1cA1 LYS 171 HB2 -0.00 0.03 -0.01 -0.04 1.87 1.85 1x1cA1 LYS 171 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 1x1cA1 LYS 171 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 1x1cA1 LYS 171 HG3 -0.01 -0.06 -0.10 -0.04 1.46 1.25 1x1cA1 LYS 171 HD2 -0.01 0.10 -0.12 -0.04 1.69 1.63 1x1cA1 LYS 171 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1x1cA1 LYS 171 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1x1cA1 LYS 171 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.80 1x1cA1 LYS 172 H -0.03 0.05 0.22 -0.55 8.42 8.11 1x1cA1 LYS 172 HA -0.03 0.36 1.16 -0.75 4.32 5.05 1x1cA1 LYS 172 HB2 -0.02 -0.11 0.23 -0.04 1.87 1.92 1x1cA1 LYS 172 HB3 -0.03 0.09 0.08 -0.04 1.79 1.89 1x1cA1 LYS 172 HG2 -0.02 0.14 -0.09 -0.04 1.46 1.45 1x1cA1 LYS 172 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.30 1x1cA1 LYS 172 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.65 1x1cA1 LYS 172 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1x1cA1 LYS 172 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1x1cA1 LYS 172 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1x1cA1 MET 173 H -0.05 0.92 0.44 -0.55 8.47 9.23 1x1cA1 MET 173 HA -0.08 0.13 0.96 -0.75 4.52 4.79 1x1cA1 MET 173 HB2 -0.10 0.01 -0.20 -0.04 2.15 1.82 1x1cA1 MET 173 HB3 -0.08 0.03 -0.06 -0.04 2.03 1.87 1x1cA1 MET 173 HG2 -0.12 -0.01 -0.44 -0.04 2.63 2.02 1x1cA1 MET 173 HG3 -0.12 -0.02 -0.26 -0.04 2.56 2.11 1x1cA1 MET 173 HE3 -0.10 -0.02 -0.24 -0.04 2.10 1.70 1x1cA1 ILE 174 H -0.12 0.51 0.20 -0.55 8.25 8.30 1x1cA1 ILE 174 HA -0.11 0.23 1.00 -0.75 4.18 4.55 1x1cA1 ILE 174 HB -0.16 0.02 0.20 -0.04 1.89 1.91 1x1cA1 ILE 174 HG12 -0.06 -0.01 -0.25 -0.04 1.49 1.12 1x1cA1 ILE 174 HG13 -0.04 0.13 -0.19 -0.04 1.21 1.06 1x1cA1 ILE 174 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.51 1x1cA1 ILE 174 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.72 1x1cA1 ASP 175 H -0.15 0.56 0.15 -0.55 8.40 8.42 1x1cA1 ASP 175 HA -0.22 0.19 0.95 -0.75 4.63 4.80 1x1cA1 ASP 175 HB2 -0.11 0.03 -0.11 -0.04 2.71 2.49 1x1cA1 ASP 175 HB3 -0.10 -0.09 0.09 -0.04 2.70 2.56 1x1cA1 VAL 176 H -0.42 0.70 0.26 -0.55 8.24 8.23 1x1cA1 VAL 176 HA -0.34 0.02 0.77 -0.75 4.13 3.83 1x1cA1 VAL 176 HB -0.63 -0.00 0.16 -0.04 2.12 1.61 1x1cA1 VAL 176 HG13 -0.31 0.00 -0.08 -0.04 0.97 0.54 1x1cA1 VAL 176 HG23 -1.00 0.03 -0.07 -0.04 0.95 -0.13 1x1cA1 GLY 177 H -0.14 0.37 0.35 -0.55 8.43 8.46 1x1cA1 GLY 177 HA2 -0.03 -0.04 0.45 -0.51 4.01 3.88 1x1cA1 GLY 177 HA3 -0.02 0.06 0.54 -0.51 4.01 4.07 1x1cA1 GLY 178 H -0.07 0.32 -0.06 -0.55 8.43 8.08 1x1cA1 GLY 178 HA2 -0.04 0.06 0.15 -0.51 4.01 3.66 1x1cA1 GLY 178 HA3 -0.05 0.02 0.16 -0.51 4.01 3.63 1x1cA1 GLY 179 H 0.03 0.05 -0.31 -0.55 8.43 7.65 1x1cA1 GLY 179 HA2 0.10 0.03 0.25 -0.51 4.01 3.87 1x1cA1 GLY 179 HA3 0.08 0.12 0.60 -0.51 4.01 4.29 1x1cA1 ILE 180 H 0.05 0.19 0.15 -0.55 8.25 8.09 1x1cA1 ILE 180 HA 0.02 0.10 0.30 -0.75 4.18 3.84 1x1cA1 ILE 180 HB 0.02 0.03 0.10 -0.04 1.89 2.00 1x1cA1 ILE 180 HG12 0.00 0.04 0.01 -0.04 1.49 1.50 1x1cA1 ILE 180 HG13 0.01 -0.05 -0.12 -0.04 1.21 1.01 1x1cA1 ILE 180 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1x1cA1 ILE 180 HD13 0.01 0.02 -0.05 -0.04 0.88 0.81 1x1cA1 GLY 181 H 0.01 0.12 -0.47 -0.55 8.43 7.54 1x1cA1 GLY 181 HA2 -0.02 0.01 0.13 -0.51 4.01 3.62 1x1cA1 GLY 181 HA3 -0.01 0.31 0.72 -0.51 4.01 4.52 1x1cA1 ASP 182 H -0.00 0.08 -0.14 -0.55 8.40 7.78 1x1cA1 ASP 182 HA -0.02 0.15 0.29 -0.75 4.63 4.29 1x1cA1 ASP 182 HB2 -0.01 -0.08 0.09 -0.04 2.71 2.67 1x1cA1 ASP 182 HB3 -0.03 0.06 -0.08 -0.04 2.70 2.61 1x1cA1 ILE 183 H -0.02 0.05 -0.26 -0.55 8.25 7.46 1x1cA1 ILE 183 HA -0.05 0.13 0.43 -0.75 4.18 3.93 1x1cA1 ILE 183 HB -0.04 0.01 0.02 -0.04 1.89 1.84 1x1cA1 ILE 183 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.36 1x1cA1 ILE 183 HG13 -0.03 -0.10 -0.03 -0.04 1.21 1.00 1x1cA1 ILE 183 HG23 -0.05 0.02 -0.24 -0.04 0.93 0.62 1x1cA1 ILE 183 HD13 -0.04 0.03 -0.05 -0.04 0.88 0.78 1x1cA1 SER 184 H -0.03 0.06 -0.18 -0.55 8.46 7.77 1x1cA1 SER 184 HA -0.03 0.07 0.29 -0.75 4.49 4.06 1x1cA1 SER 184 HB2 -0.03 0.01 -0.00 -0.04 3.95 3.89 1x1cA1 SER 184 HB3 -0.03 0.08 -0.11 -0.04 3.93 3.83 1x1cA1 ALA 185 H -0.01 0.48 -0.41 -0.55 8.40 7.90 1x1cA1 ALA 185 HA 0.01 0.05 0.25 -0.75 4.34 3.89 1x1cA1 ALA 185 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.40 1x1cA1 ALA 186 H -0.01 0.42 -0.15 -0.55 8.40 8.11 1x1cA1 ALA 186 HA 0.02 0.02 0.27 -0.75 4.34 3.90 1x1cA1 ALA 186 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1x1cA1 MET 187 H 0.02 0.32 -0.42 -0.55 8.47 7.84 1x1cA1 MET 187 HA 0.18 0.03 0.38 -0.75 4.52 4.36 1x1cA1 MET 187 HB2 0.03 0.10 0.03 -0.04 2.15 2.27 1x1cA1 MET 187 HB3 0.10 -0.01 -0.09 -0.04 2.03 1.98 1x1cA1 MET 187 HG2 0.05 -0.02 -0.12 -0.04 2.63 2.49 1x1cA1 MET 187 HG3 -0.01 0.18 -0.02 -0.04 2.56 2.66 1x1cA1 MET 187 HE3 -0.14 0.01 -0.18 -0.04 2.10 1.75 1x1cA1 LEU 188 H 0.06 0.63 -0.08 -0.55 8.37 8.44 1x1cA1 LEU 188 HA 0.09 0.06 0.29 -0.75 4.35 4.04 1x1cA1 LEU 188 HB2 0.03 0.17 0.16 -0.04 1.64 1.96 1x1cA1 LEU 188 HB3 0.04 -0.01 -0.10 -0.04 1.64 1.52 1x1cA1 LEU 188 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 1x1cA1 LEU 188 HD13 0.02 0.00 -0.23 -0.04 0.93 0.68 1x1cA1 LEU 188 HD23 0.00 0.04 -0.27 -0.04 0.89 0.62 1x1cA1 LYS 189 H 0.10 0.37 -0.42 -0.55 8.42 7.92 1x1cA1 LYS 189 HA 0.03 0.05 0.37 -0.75 4.32 4.01 1x1cA1 LYS 189 HB2 0.19 0.16 0.05 -0.04 1.87 2.24 1x1cA1 LYS 189 HB3 0.06 -0.07 -0.02 -0.04 1.79 1.72 1x1cA1 LYS 189 HG2 0.04 -0.08 -0.04 -0.04 1.46 1.34 1x1cA1 LYS 189 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.42 1x1cA1 LYS 189 HD2 0.03 -0.03 -0.13 -0.04 1.69 1.51 1x1cA1 LYS 189 HD3 0.05 0.27 -0.15 -0.04 1.68 1.81 1x1cA1 LYS 189 HE2 0.01 -0.09 -0.13 -0.04 2.99 2.74 1x1cA1 LYS 189 HE3 0.02 -0.10 -0.13 -0.04 2.99 2.73 1x1cA1 HIS 190 H 0.23 0.38 -0.34 -0.55 8.41 8.14 1x1cA1 HIS 190 HA -0.14 0.14 0.92 -0.75 4.63 4.79 1x1cA1 HIS 190 HB2 -0.07 0.02 0.09 -0.04 3.26 3.26 1x1cA1 HIS 190 HB3 -0.37 -0.03 0.11 -0.04 3.20 2.86 1x1cA1 HIS 190 HD2 -0.03 0.08 -0.17 -0.04 6.97 6.81 1x1cA1 HIS 190 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.56 1x1cA1 PHE 191 H 0.19 0.48 -0.21 -0.55 8.34 8.24 1x1cA1 PHE 191 HA 0.02 0.12 0.81 -0.75 4.62 4.82 1x1cA1 PHE 191 HB2 0.01 0.04 0.07 -0.04 3.15 3.24 1x1cA1 PHE 191 HB3 0.01 -0.07 0.07 -0.04 3.06 3.03 1x1cA1 PHE 191 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 1x1cA1 PHE 191 HE2 0.00 -0.10 -0.10 -0.04 7.38 7.15 1x1cA1 PHE 191 HZ 0.01 0.25 -0.05 -0.04 7.32 7.49 1x1cA1 PRO 192 HA 0.03 0.16 0.38 -0.51 4.44 4.50 1x1cA1 PRO 192 HB2 0.01 -0.05 0.01 -0.04 2.28 2.20 1x1cA1 PRO 192 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 1x1cA1 PRO 192 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.94 1x1cA1 PRO 192 HG3 -0.04 0.11 -0.00 -0.04 2.03 2.05 1x1cA1 PRO 192 HD2 -0.02 0.04 0.07 -0.04 3.68 3.73 1x1cA1 PRO 192 HD3 -0.08 0.23 -0.56 -0.04 3.65 3.20 1x1cA1 GLU 193 H 0.09 -0.00 -0.47 -0.55 8.60 7.67 1x1cA1 GLU 193 HA 0.03 0.21 0.94 -0.75 4.29 4.71 1x1cA1 GLU 193 HB2 0.05 0.00 0.00 -0.04 2.09 2.11 1x1cA1 GLU 193 HB3 0.02 -0.02 0.08 -0.04 1.99 2.04 1x1cA1 GLU 193 HG2 0.02 0.06 -0.14 -0.04 2.34 2.25 1x1cA1 GLU 193 HG3 0.03 -0.06 -0.09 -0.04 2.34 2.18 1x1cA1 LEU 194 H 0.09 0.50 0.01 -0.55 8.37 8.43 1x1cA1 LEU 194 HA -0.00 0.21 0.55 -0.75 4.35 4.35 1x1cA1 LEU 194 HB2 0.03 -0.05 0.04 -0.04 1.64 1.61 1x1cA1 LEU 194 HB3 0.07 0.08 0.02 -0.04 1.64 1.77 1x1cA1 LEU 194 HG -0.03 -0.06 -0.33 -0.04 1.64 1.18 1x1cA1 LEU 194 HD13 -0.08 0.03 -0.20 -0.04 0.93 0.63 1x1cA1 LEU 194 HD23 -0.13 -0.04 -0.22 -0.04 0.89 0.46 1x1cA1 ASP 195 H -0.02 0.32 0.30 -0.55 8.40 8.45 1x1cA1 ASP 195 HA -0.01 0.20 0.84 -0.75 4.63 4.91 1x1cA1 ASP 195 HB2 -0.01 0.08 -0.04 -0.04 2.71 2.70 1x1cA1 ASP 195 HB3 -0.02 -0.09 0.19 -0.04 2.70 2.74 1x1cA1 SER 196 H -0.02 0.53 0.28 -0.55 8.46 8.70 1x1cA1 SER 196 HA -0.05 0.33 1.19 -0.75 4.49 5.20 1x1cA1 SER 196 HB2 -0.05 0.02 -0.13 -0.04 3.95 3.75 1x1cA1 SER 196 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 1x1cA1 THR 197 H -0.06 0.62 0.32 -0.55 8.28 8.61 1x1cA1 THR 197 HA -0.04 0.19 0.93 -0.75 4.39 4.71 1x1cA1 THR 197 HB -0.05 0.01 0.19 -0.04 4.32 4.42 1x1cA1 THR 197 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 1x1cA1 ILE 198 H -0.04 0.67 0.25 -0.55 8.25 8.58 1x1cA1 ILE 198 HA -0.09 0.12 0.84 -0.75 4.18 4.30 1x1cA1 ILE 198 HB -0.03 -0.02 0.08 -0.04 1.89 1.87 1x1cA1 ILE 198 HG12 -0.06 -0.05 -0.10 -0.04 1.49 1.25 1x1cA1 ILE 198 HG13 -0.04 0.07 -0.12 -0.04 1.21 1.07 1x1cA1 ILE 198 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 1x1cA1 ILE 198 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 1x1cA1 LEU 199 H -0.14 0.61 0.44 -0.55 8.37 8.73 1x1cA1 LEU 199 HA -0.06 0.27 0.73 -0.75 4.35 4.54 1x1cA1 LEU 199 HB2 -0.20 -0.26 0.31 -0.04 1.64 1.45 1x1cA1 LEU 199 HB3 -0.11 0.08 0.09 -0.04 1.64 1.66 1x1cA1 LEU 199 HG -0.26 0.01 -0.05 -0.04 1.64 1.30 1x1cA1 LEU 199 HD13 -0.27 -0.00 -0.11 -0.04 0.93 0.51 1x1cA1 LEU 199 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.63 1x1cA1 ASN 200 H -0.03 0.67 0.47 -0.55 8.53 9.10 1x1cA1 ASN 200 HA -0.02 0.01 0.61 -0.75 4.76 4.62 1x1cA1 ASN 200 HB2 -0.02 0.06 -0.52 -0.04 2.88 2.37 1x1cA1 ASN 200 HB3 -0.00 0.01 -0.17 -0.04 2.79 2.59 1x1cA1 ASN 200 HD21 0.04 -0.06 -0.06 -0.04 7.03 6.91 1x1cA1 ASN 200 HD22 0.01 0.28 -0.11 -0.04 7.74 7.88 1x1cA1 LEU 201 H 0.01 0.11 0.13 -0.55 8.37 8.07 1x1cA1 LEU 201 HA 0.01 0.13 0.44 -0.75 4.35 4.17 1x1cA1 LEU 201 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 1x1cA1 LEU 201 HB3 -0.00 0.10 0.04 -0.04 1.64 1.74 1x1cA1 LEU 201 HG 0.00 -0.06 0.12 -0.04 1.64 1.66 1x1cA1 LEU 201 HD13 -0.08 0.04 0.02 -0.04 0.93 0.87 1x1cA1 LEU 201 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1x1cA1 PRO 202 HA 0.01 0.06 0.45 -0.51 4.44 4.45 1x1cA1 PRO 202 HB2 0.01 0.03 0.14 -0.04 2.28 2.42 1x1cA1 PRO 202 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1x1cA1 PRO 202 HG2 0.01 0.10 0.11 -0.04 2.03 2.21 1x1cA1 PRO 202 HG3 0.01 0.05 0.13 -0.04 2.03 2.18 1x1cA1 PRO 202 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 1x1cA1 PRO 202 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 1x1cA1 GLY 203 H 0.01 0.21 -0.15 -0.55 8.43 7.96 1x1cA1 GLY 203 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1x1cA1 GLY 203 HA3 0.02 0.21 0.20 -0.51 4.01 3.92 1x1cA1 ALA 204 H 0.01 0.47 -0.94 -0.55 8.40 7.40 1x1cA1 ALA 204 HA 0.02 0.14 0.87 -0.75 4.34 4.62 1x1cA1 ALA 204 HB3 0.03 0.04 -0.08 -0.04 1.41 1.35 1x1cA1 ILE 205 H 0.01 0.42 0.05 -0.55 8.25 8.17 1x1cA1 ILE 205 HA -0.00 0.02 0.32 -0.75 4.18 3.76 1x1cA1 ILE 205 HB 0.00 0.04 0.10 -0.04 1.89 1.99 1x1cA1 ILE 205 HG12 0.00 0.13 0.10 -0.04 1.49 1.68 1x1cA1 ILE 205 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.11 1x1cA1 ILE 205 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1x1cA1 ILE 205 HD13 -0.00 0.03 -0.32 -0.04 0.88 0.54 1x1cA1 ASP 206 H 0.00 0.20 -0.18 -0.55 8.40 7.87 1x1cA1 ASP 206 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1x1cA1 ASP 206 HB2 0.00 -0.01 0.00 -0.04 2.71 2.66 1x1cA1 ASP 206 HB3 0.00 0.05 -0.05 -0.04 2.70 2.66 1x1cA1 LEU 207 H 0.01 0.15 -0.35 -0.55 8.37 7.63 1x1cA1 LEU 207 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1x1cA1 LEU 207 HB2 0.01 0.19 0.13 -0.04 1.64 1.93 1x1cA1 LEU 207 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 1x1cA1 LEU 207 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1x1cA1 LEU 207 HD13 0.02 0.00 -0.00 -0.04 0.93 0.92 1x1cA1 LEU 207 HD23 0.01 0.00 -0.01 -0.04 0.89 0.84 1x1cA1 VAL 208 H 0.00 0.44 -0.16 -0.55 8.24 7.98 1x1cA1 VAL 208 HA 0.00 0.31 0.52 -0.75 4.13 4.20 1x1cA1 VAL 208 HB -0.00 0.03 0.14 -0.04 2.12 2.24 1x1cA1 VAL 208 HG13 -0.01 -0.01 -0.33 -0.04 0.97 0.58 1x1cA1 VAL 208 HG23 0.00 -0.04 -0.15 -0.04 0.95 0.72 1x1cA1 ASN 209 H -0.00 0.65 0.06 -0.55 8.53 8.69 1x1cA1 ASN 209 HA -0.01 0.07 0.41 -0.75 4.76 4.48 1x1cA1 ASN 209 HB2 -0.00 0.04 0.12 -0.04 2.88 3.00 1x1cA1 ASN 209 HB3 -0.00 0.02 0.08 -0.04 2.79 2.84 1x1cA1 ASN 209 HD21 -0.01 0.03 0.04 -0.04 7.03 7.06 1x1cA1 ASN 209 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 1x1cA1 GLU 210 H -0.00 0.44 -0.40 -0.55 8.60 8.10 1x1cA1 GLU 210 HA -0.00 0.04 0.52 -0.75 4.29 4.09 1x1cA1 GLU 210 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1x1cA1 GLU 210 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1x1cA1 GLU 210 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 1x1cA1 GLU 210 HG3 -0.00 0.14 0.07 -0.04 2.34 2.52 1x1cA1 ASN 211 H -0.00 0.43 -0.22 -0.55 8.53 8.19 1x1cA1 ASN 211 HA -0.01 -0.00 0.41 -0.75 4.76 4.41 1x1cA1 ASN 211 HB2 -0.00 0.10 0.20 -0.04 2.88 3.14 1x1cA1 ASN 211 HB3 -0.00 0.17 0.22 -0.04 2.79 3.13 1x1cA1 ASN 211 HD21 -0.01 -0.11 -0.39 -0.04 7.03 6.48 1x1cA1 ASN 211 HD22 -0.01 0.10 -0.29 -0.04 7.74 7.51 1x1cA1 ALA 212 H -0.01 0.61 -0.07 -0.55 8.40 8.38 1x1cA1 ALA 212 HA -0.01 0.00 0.16 -0.75 4.34 3.74 1x1cA1 ALA 212 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.32 1x1cA1 ALA 213 H -0.01 0.38 -0.51 -0.55 8.40 7.71 1x1cA1 ALA 213 HA -0.00 -0.08 0.46 -0.75 4.34 3.96 1x1cA1 ALA 213 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1x1cA1 GLU 214 H -0.01 0.53 -0.01 -0.55 8.60 8.57 1x1cA1 GLU 214 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 1x1cA1 GLU 214 HB2 -0.01 0.10 0.22 -0.04 2.09 2.36 1x1cA1 GLU 214 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1x1cA1 GLU 214 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1x1cA1 GLU 214 HG3 -0.01 0.05 0.10 -0.04 2.34 2.45 1x1cA1 LYS 215 H -0.01 0.58 -0.21 -0.55 8.42 8.24 1x1cA1 LYS 215 HA -0.01 0.10 0.50 -0.75 4.32 4.16 1x1cA1 LYS 215 HB2 -0.00 0.01 -0.07 -0.04 1.87 1.76 1x1cA1 LYS 215 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1x1cA1 LYS 215 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 1x1cA1 LYS 215 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.31 1x1cA1 LYS 215 HD2 -0.01 -0.03 -0.22 -0.04 1.69 1.39 1x1cA1 LYS 215 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.51 1x1cA1 LYS 215 HE2 -0.02 -0.13 -0.09 -0.04 2.99 2.71 1x1cA1 LYS 215 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1x1cA1 GLY 216 H -0.01 0.41 -0.70 -0.55 8.43 7.58 1x1cA1 GLY 216 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 1x1cA1 GLY 216 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 1x1cA1 VAL 217 H -0.00 0.68 -0.10 -0.55 8.24 8.26 1x1cA1 VAL 217 HA -0.00 0.22 0.85 -0.75 4.13 4.44 1x1cA1 VAL 217 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 1x1cA1 VAL 217 HG13 0.01 0.11 -0.25 -0.04 0.97 0.79 1x1cA1 VAL 217 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1x1cA1 ALA 218 H -0.00 0.19 -0.13 -0.55 8.40 7.91 1x1cA1 ALA 218 HA -0.01 0.12 0.36 -0.75 4.34 4.06 1x1cA1 ALA 218 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 1x1cA1 ASP 219 H -0.00 0.08 -0.32 -0.55 8.40 7.61 1x1cA1 ASP 219 HA -0.00 0.11 0.47 -0.75 4.63 4.45 1x1cA1 ASP 219 HB2 -0.00 0.04 0.08 -0.04 2.71 2.78 1x1cA1 ASP 219 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 1x1cA1 ARG 220 H -0.00 0.38 -0.44 -0.55 8.46 7.85 1x1cA1 ARG 220 HA -0.00 0.19 0.94 -0.75 4.34 4.70 1x1cA1 ARG 220 HB2 0.00 -0.02 0.03 -0.04 1.90 1.88 1x1cA1 ARG 220 HB3 0.00 0.09 0.17 -0.04 1.80 2.03 1x1cA1 ARG 220 HG2 0.00 0.08 -0.06 -0.04 1.67 1.65 1x1cA1 ARG 220 HG3 0.00 -0.21 -0.46 -0.04 1.67 0.95 1x1cA1 ARG 220 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1x1cA1 ARG 220 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1x1cA1 MET 221 H -0.01 0.42 0.16 -0.55 8.47 8.50 1x1cA1 MET 221 HA -0.02 0.42 1.05 -0.75 4.52 5.22 1x1cA1 MET 221 HB2 -0.01 -0.00 -0.11 -0.04 2.15 1.99 1x1cA1 MET 221 HB3 -0.01 -0.05 -0.00 -0.04 2.03 1.93 1x1cA1 MET 221 HG2 -0.02 -0.05 -0.19 -0.04 2.63 2.33 1x1cA1 MET 221 HG3 -0.02 0.04 0.03 -0.04 2.56 2.56 1x1cA1 MET 221 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.92 1x1cA1 ARG 222 H -0.02 0.41 0.32 -0.55 8.46 8.62 1x1cA1 ARG 222 HA -0.01 0.03 0.56 -0.75 4.34 4.16 1x1cA1 ARG 222 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.92 1x1cA1 ARG 222 HB3 -0.01 0.20 -0.25 -0.04 1.80 1.69 1x1cA1 ARG 222 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1x1cA1 ARG 222 HG3 -0.02 0.05 -0.27 -0.04 1.67 1.40 1x1cA1 ARG 222 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.01 1x1cA1 ARG 222 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.06 1x1cA1 GLY 223 H -0.01 0.11 0.16 -0.55 8.43 8.14 1x1cA1 GLY 223 HA2 -0.02 0.21 0.77 -0.51 4.01 4.46 1x1cA1 GLY 223 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.78 1x1cA1 ILE 224 H -0.02 0.37 0.25 -0.55 8.25 8.30 1x1cA1 ILE 224 HA -0.01 0.03 0.57 -0.75 4.18 4.02 1x1cA1 ILE 224 HB -0.02 0.13 -0.27 -0.04 1.89 1.70 1x1cA1 ILE 224 HG12 -0.00 0.01 -0.34 -0.04 1.49 1.12 1x1cA1 ILE 224 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.17 1x1cA1 ILE 224 HG23 -0.03 0.04 -0.27 -0.04 0.93 0.63 1x1cA1 ILE 224 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1x1cA1 ALA 225 H -0.00 0.16 0.13 -0.55 8.40 8.14 1x1cA1 ALA 225 HA 0.00 0.38 0.82 -0.75 4.34 4.79 1x1cA1 ALA 225 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 1x1cA1 VAL 226 H 0.00 0.30 0.17 -0.55 8.24 8.16 1x1cA1 VAL 226 HA 0.03 0.11 0.63 -0.75 4.13 4.15 1x1cA1 VAL 226 HB 0.00 -0.08 -0.07 -0.04 2.12 1.94 1x1cA1 VAL 226 HG13 0.10 0.04 -0.34 -0.04 0.97 0.73 1x1cA1 VAL 226 HG23 0.02 0.00 -0.39 -0.04 0.95 0.54 1x1cA1 ASP 227 H 0.05 0.18 0.05 -0.55 8.40 8.13 1x1cA1 ASP 227 HA 0.06 0.03 0.47 -0.75 4.63 4.44 1x1cA1 ASP 227 HB2 0.07 0.09 0.15 -0.04 2.71 2.98 1x1cA1 ASP 227 HB3 0.09 -0.17 0.20 -0.04 2.70 2.79 1x1cA1 ILE 228 H -0.02 0.11 0.19 -0.55 8.25 7.98 1x1cA1 ILE 228 HA 0.19 0.14 0.17 -0.75 4.18 3.93 1x1cA1 ILE 228 HB -0.18 0.05 -0.01 -0.04 1.89 1.71 1x1cA1 ILE 228 HG12 -0.25 -0.10 0.08 -0.04 1.49 1.17 1x1cA1 ILE 228 HG13 -1.44 0.05 -0.20 -0.04 1.21 -0.42 1x1cA1 ILE 228 HG23 -0.16 0.01 0.03 -0.04 0.93 0.77 1x1cA1 ILE 228 HD13 -0.28 0.00 -0.06 -0.04 0.88 0.50 1x1cA1 TYR 229 H 0.11 -0.16 -0.47 -0.55 8.29 7.21 1x1cA1 TYR 229 HA 0.12 0.24 0.72 -0.75 4.56 4.88 1x1cA1 TYR 229 HB2 0.06 -0.13 0.07 -0.04 3.06 3.02 1x1cA1 TYR 229 HB3 0.05 0.05 -0.06 -0.04 2.98 2.98 1x1cA1 TYR 229 HD2 0.07 -0.00 -0.05 -0.04 7.15 7.12 1x1cA1 TYR 229 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.80 1x1cA1 LYS 230 H 0.19 -0.10 -0.00 -0.55 8.42 7.96 1x1cA1 LYS 230 HA 0.07 0.08 0.41 -0.75 4.32 4.13 1x1cA1 LYS 230 HB2 0.07 -0.12 0.15 -0.04 1.87 1.93 1x1cA1 LYS 230 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 1x1cA1 LYS 230 HG2 0.07 0.05 0.03 -0.04 1.46 1.56 1x1cA1 LYS 230 HG3 0.12 -0.12 0.09 -0.04 1.46 1.52 1x1cA1 LYS 230 HD2 0.06 -0.04 0.05 -0.04 1.69 1.71 1x1cA1 LYS 230 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 1x1cA1 LYS 230 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1x1cA1 LYS 230 HE3 0.06 -0.04 0.03 -0.04 2.99 2.99 1x1cA1 GLU 231 H 0.08 -0.05 -0.03 -0.55 8.60 8.06 1x1cA1 GLU 231 HA 0.02 0.03 0.37 -0.75 4.29 3.96 1x1cA1 GLU 231 HB2 0.08 0.01 0.05 -0.04 2.09 2.18 1x1cA1 GLU 231 HB3 0.07 0.21 -0.08 -0.04 1.99 2.15 1x1cA1 GLU 231 HG2 0.03 0.05 0.06 -0.04 2.34 2.45 1x1cA1 GLU 231 HG3 0.04 -0.07 0.03 -0.04 2.34 2.30 1x1cA1 SER 232 H 0.01 0.04 0.13 -0.55 8.46 8.10 1x1cA1 SER 232 HA -0.20 0.13 0.66 -0.75 4.49 4.32 1x1cA1 SER 232 HB2 -0.03 0.14 0.03 -0.04 3.95 4.05 1x1cA1 SER 232 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.90 1x1cA1 TYR 233 H -0.25 0.14 0.07 -0.55 8.29 7.70 1x1cA1 TYR 233 HA -0.01 0.01 0.39 -0.75 4.56 4.20 1x1cA1 TYR 233 HB2 0.01 0.16 -0.07 -0.04 3.06 3.11 1x1cA1 TYR 233 HB3 -0.04 -0.00 0.01 -0.04 2.98 2.91 1x1cA1 TYR 233 HD2 0.02 0.01 -0.35 -0.04 7.15 6.79 1x1cA1 TYR 233 HE2 0.24 0.01 -0.01 -0.04 6.85 7.05 1x1cA1 PRO 234 HA 0.04 0.06 0.46 -0.51 4.44 4.49 1x1cA1 PRO 234 HB2 0.00 0.10 -0.08 -0.04 2.28 2.26 1x1cA1 PRO 234 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1x1cA1 PRO 234 HG2 -0.00 0.00 -0.03 -0.04 2.03 1.96 1x1cA1 PRO 234 HG3 0.03 0.03 -0.03 -0.04 2.03 2.02 1x1cA1 PRO 234 HD2 0.01 0.08 0.08 -0.04 3.68 3.81 1x1cA1 PRO 234 HD3 0.10 0.07 0.12 -0.04 3.65 3.90 1x1cA1 GLU 235 H 0.01 0.01 0.13 -0.55 8.60 8.21 1x1cA1 GLU 235 HA 0.01 0.32 0.59 -0.75 4.29 4.46 1x1cA1 GLU 235 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.06 1x1cA1 GLU 235 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1x1cA1 GLU 235 HG2 -0.00 0.00 0.10 -0.04 2.34 2.40 1x1cA1 GLU 235 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1x1cA1 ALA 236 H -0.00 0.51 0.27 -0.55 8.40 8.64 1x1cA1 ALA 236 HA -0.02 -0.02 0.48 -0.75 4.34 4.03 1x1cA1 ALA 236 HB3 -0.03 0.05 -0.14 -0.04 1.41 1.24 1x1cA1 ASP 237 H -0.03 0.51 0.39 -0.55 8.40 8.72 1x1cA1 ASP 237 HA -0.03 0.12 0.59 -0.75 4.63 4.56 1x1cA1 ASP 237 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 1x1cA1 ASP 237 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 1x1cA1 ALA 238 H -0.05 0.27 0.18 -0.55 8.40 8.25 1x1cA1 ALA 238 HA -0.04 0.24 0.72 -0.75 4.34 4.49 1x1cA1 ALA 238 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.25 1x1cA1 VAL 239 H -0.07 0.50 0.25 -0.55 8.24 8.37 1x1cA1 VAL 239 HA -0.19 0.16 0.95 -0.75 4.13 4.30 1x1cA1 VAL 239 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 1x1cA1 VAL 239 HG13 -0.40 -0.03 -0.12 -0.04 0.97 0.38 1x1cA1 VAL 239 HG23 0.02 0.03 -0.28 -0.04 0.95 0.68 1x1cA1 LEU 240 H -0.31 0.71 0.38 -0.55 8.37 8.61 1x1cA1 LEU 240 HA -0.14 0.30 1.16 -0.75 4.35 4.91 1x1cA1 LEU 240 HB2 -0.14 0.06 -0.10 -0.04 1.64 1.42 1x1cA1 LEU 240 HB3 -0.17 -0.02 0.13 -0.04 1.64 1.54 1x1cA1 LEU 240 HG -0.10 -0.13 -0.35 -0.04 1.64 1.01 1x1cA1 LEU 240 HD13 -0.06 -0.00 -0.21 -0.04 0.93 0.62 1x1cA1 LEU 240 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.60 1x1cA1 PHE 241 H 0.05 0.59 0.20 -0.55 8.34 8.63 1x1cA1 PHE 241 HA -0.07 0.25 0.88 -0.75 4.62 4.92 1x1cA1 PHE 241 HB2 -0.07 0.05 0.35 -0.04 3.15 3.45 1x1cA1 PHE 241 HB3 -0.03 -0.23 0.15 -0.04 3.06 2.91 1x1cA1 PHE 241 HD2 -0.05 0.08 -0.01 -0.04 7.28 7.26 1x1cA1 PHE 241 HE2 0.10 0.04 -0.09 -0.04 7.38 7.39 1x1cA1 PHE 241 HZ 0.39 0.19 -0.10 -0.04 7.32 7.75 1x1cA1 CYS 242 H -0.02 0.32 -0.06 -0.55 8.50 8.20 1x1cA1 CYS 242 HA 0.02 0.11 0.99 -0.75 4.58 4.95 1x1cA1 CYS 242 HB2 -0.04 -0.02 -0.06 -0.04 2.97 2.81 1x1cA1 CYS 242 HB3 -0.03 0.05 0.03 -0.04 2.97 2.98 1x1cA1 ARG 243 H 0.05 1.04 0.45 -0.55 8.46 9.45 1x1cA1 ARG 243 HA 0.11 -0.11 0.43 -0.75 4.34 4.02 1x1cA1 ARG 243 HB2 0.01 0.02 -0.37 -0.04 1.90 1.52 1x1cA1 ARG 243 HB3 0.05 0.02 0.27 -0.04 1.80 2.10 1x1cA1 ARG 243 HG2 -0.03 -0.00 0.05 -0.04 1.67 1.65 1x1cA1 ARG 243 HG3 -0.03 -0.08 0.05 -0.04 1.67 1.57 1x1cA1 ARG 243 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1x1cA1 ARG 243 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.03 1x1cA1 ILE 244 H 0.18 0.05 -0.42 -0.55 8.25 7.51 1x1cA1 ILE 244 HA 0.09 0.27 0.98 -0.75 4.18 4.77 1x1cA1 ILE 244 HB 0.20 -0.17 -0.00 -0.04 1.89 1.88 1x1cA1 ILE 244 HG12 0.08 0.21 -0.36 -0.04 1.49 1.38 1x1cA1 ILE 244 HG13 0.08 0.26 0.05 -0.04 1.21 1.55 1x1cA1 ILE 244 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 1x1cA1 ILE 244 HD13 0.05 0.08 0.03 -0.04 0.88 0.99 1x1cA1 LEU 245 H 0.10 0.18 0.03 -0.55 8.37 8.13 1x1cA1 LEU 245 HA -0.00 0.09 0.43 -0.75 4.35 4.11 1x1cA1 LEU 245 HB2 -0.06 0.02 0.10 -0.04 1.64 1.66 1x1cA1 LEU 245 HB3 0.07 0.04 0.10 -0.04 1.64 1.81 1x1cA1 LEU 245 HG -0.13 -0.02 0.06 -0.04 1.64 1.51 1x1cA1 LEU 245 HD13 -0.21 0.00 -0.06 -0.04 0.93 0.62 1x1cA1 LEU 245 HD23 -0.68 0.02 0.00 -0.04 0.89 0.19 1x1cA1 TYR 246 H 0.13 0.16 -0.68 -0.55 8.29 7.34 1x1cA1 TYR 246 HA 0.01 0.14 0.49 -0.75 4.56 4.46 1x1cA1 TYR 246 HB2 -0.16 0.05 0.10 -0.04 3.06 3.00 1x1cA1 TYR 246 HB3 -0.03 -0.10 0.04 -0.04 2.98 2.84 1x1cA1 TYR 246 HD2 -0.23 -0.07 -0.23 -0.04 7.15 6.58 1x1cA1 TYR 246 HE2 0.05 0.15 -0.07 -0.04 6.85 6.94 1x1cA1 SER 247 H -0.29 0.14 -0.32 -0.55 8.46 7.44 1x1cA1 SER 247 HA -0.11 0.29 1.01 -0.75 4.49 4.93 1x1cA1 SER 247 HB2 -0.43 0.04 0.03 -0.04 3.95 3.54 1x1cA1 SER 247 HB3 -0.10 -0.01 -0.18 -0.04 3.93 3.59 1x1cA1 ALA 248 H -0.05 0.05 -0.11 -0.55 8.40 7.74 1x1cA1 ALA 248 HA -0.00 0.19 0.83 -0.75 4.34 4.60 1x1cA1 ALA 248 HB3 0.01 -0.02 0.00 -0.04 1.41 1.36 1x1cA1 ASN 249 H -0.01 0.13 0.11 -0.55 8.53 8.21 1x1cA1 ASN 249 HA -0.04 0.16 0.28 -0.75 4.76 4.41 1x1cA1 ASN 249 HB2 -0.02 -0.09 0.16 -0.04 2.88 2.89 1x1cA1 ASN 249 HB3 -0.00 0.16 0.11 -0.04 2.79 3.01 1x1cA1 ASN 249 HD21 -0.01 0.04 0.02 -0.04 7.03 7.05 1x1cA1 ASN 249 HD22 0.00 0.14 0.06 -0.04 7.74 7.90 1x1cA1 GLU 250 H -0.04 0.18 0.12 -0.55 8.60 8.30 1x1cA1 GLU 250 HA -0.04 0.17 0.37 -0.75 4.29 4.03 1x1cA1 GLU 250 HB2 -0.03 0.07 -0.03 -0.04 2.09 2.05 1x1cA1 GLU 250 HB3 -0.07 0.04 0.04 -0.04 1.99 1.95 1x1cA1 GLU 250 HG2 -0.03 -0.07 0.13 -0.04 2.34 2.32 1x1cA1 GLU 250 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 1x1cA1 GLN 251 H -0.02 0.11 -0.06 -0.55 8.47 7.96 1x1cA1 GLN 251 HA -0.02 0.15 0.41 -0.75 4.36 4.16 1x1cA1 GLN 251 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 1x1cA1 GLN 251 HB3 -0.01 -0.05 0.08 -0.04 2.02 1.99 1x1cA1 GLN 251 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.36 1x1cA1 GLN 251 HG3 -0.01 0.01 -0.26 -0.04 2.39 2.09 1x1cA1 GLN 251 HE21 -0.02 0.05 -0.00 -0.04 6.97 6.96 1x1cA1 GLN 251 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.61 1x1cA1 LEU 252 H -0.01 0.05 -0.29 -0.55 8.37 7.57 1x1cA1 LEU 252 HA 0.02 0.12 0.41 -0.75 4.35 4.14 1x1cA1 LEU 252 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 1x1cA1 LEU 252 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1x1cA1 LEU 252 HG 0.09 0.04 -0.07 -0.04 1.64 1.66 1x1cA1 LEU 252 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1x1cA1 LEU 252 HD23 0.07 -0.00 -0.52 -0.04 0.89 0.39 1x1cA1 SER 253 H -0.01 0.65 -0.18 -0.55 8.46 8.38 1x1cA1 SER 253 HA -0.04 -0.02 0.32 -0.75 4.49 3.99 1x1cA1 SER 253 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1x1cA1 SER 253 HB3 0.06 -0.06 -0.03 -0.04 3.93 3.87 1x1cA1 THR 254 H -0.00 0.40 -0.62 -0.55 8.28 7.51 1x1cA1 THR 254 HA 0.03 0.03 0.39 -0.75 4.39 4.09 1x1cA1 THR 254 HB -0.01 0.05 0.25 -0.04 4.32 4.57 1x1cA1 THR 254 HG23 -0.03 0.00 -0.20 -0.04 1.22 0.95 1x1cA1 ILE 255 H -0.00 0.79 0.14 -0.55 8.25 8.63 1x1cA1 ILE 255 HA -0.01 0.01 0.37 -0.75 4.18 3.80 1x1cA1 ILE 255 HB -0.01 -0.03 0.13 -0.04 1.89 1.95 1x1cA1 ILE 255 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.44 1x1cA1 ILE 255 HG13 -0.01 0.04 -0.18 -0.04 1.21 1.01 1x1cA1 ILE 255 HG23 0.02 0.03 0.20 -0.04 0.93 1.14 1x1cA1 ILE 255 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 1x1cA1 MET 256 H 0.01 0.69 -0.40 -0.55 8.47 8.21 1x1cA1 MET 256 HA 0.08 0.10 0.44 -0.75 4.52 4.38 1x1cA1 MET 256 HB2 -0.13 0.08 0.14 -0.04 2.15 2.20 1x1cA1 MET 256 HB3 -0.25 -0.07 -0.03 -0.04 2.03 1.63 1x1cA1 MET 256 HG2 0.06 0.24 -0.06 -0.04 2.63 2.83 1x1cA1 MET 256 HG3 0.03 -0.15 -0.15 -0.04 2.56 2.26 1x1cA1 MET 256 HE3 -0.02 -0.05 -0.15 -0.04 2.10 1.84 1x1cA1 CYS 257 H -0.04 0.82 0.03 -0.55 8.50 8.76 1x1cA1 CYS 257 HA 0.15 -0.02 0.41 -0.75 4.58 4.37 1x1cA1 CYS 257 HB2 0.09 0.08 0.16 -0.04 2.97 3.25 1x1cA1 CYS 257 HB3 0.25 -0.05 0.06 -0.04 2.97 3.20 1x1cA1 LYS 258 H 0.08 0.23 -0.96 -0.55 8.42 7.22 1x1cA1 LYS 258 HA 0.17 0.08 0.70 -0.75 4.32 4.52 1x1cA1 LYS 258 HB2 -0.02 0.04 -0.15 -0.04 1.87 1.71 1x1cA1 LYS 258 HB3 0.00 0.10 0.15 -0.04 1.79 2.00 1x1cA1 LYS 258 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.29 1x1cA1 LYS 258 HG3 -0.15 0.02 0.02 -0.04 1.46 1.30 1x1cA1 LYS 258 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.54 1x1cA1 LYS 258 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.46 1x1cA1 LYS 258 HE2 -0.03 0.00 0.03 -0.04 2.99 2.95 1x1cA1 LYS 258 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1x1cA1 LYS 259 H 0.02 0.75 0.17 -0.55 8.42 8.81 1x1cA1 LYS 259 HA -0.10 -0.00 0.45 -0.75 4.32 3.91 1x1cA1 LYS 259 HB2 -0.49 0.10 0.21 -0.04 1.87 1.65 1x1cA1 LYS 259 HB3 -1.00 -0.18 0.12 -0.04 1.79 0.68 1x1cA1 LYS 259 HG2 -0.24 -0.08 0.08 -0.04 1.46 1.18 1x1cA1 LYS 259 HG3 -0.13 0.35 0.17 -0.04 1.46 1.81 1x1cA1 LYS 259 HD2 -0.22 -0.13 0.08 -0.04 1.69 1.39 1x1cA1 LYS 259 HD3 -0.68 0.12 0.05 -0.04 1.68 1.12 1x1cA1 LYS 259 HE2 -0.02 -0.24 -0.07 -0.04 2.99 2.61 1x1cA1 LYS 259 HE3 0.02 0.18 0.14 -0.04 2.99 3.29 1x1cA1 ALA 260 H 0.30 0.39 -0.35 -0.55 8.40 8.20 1x1cA1 ALA 260 HA 0.33 0.08 0.33 -0.75 4.34 4.33 1x1cA1 ALA 260 HB3 0.51 0.00 -0.03 -0.04 1.41 1.84 1x1cA1 PHE 261 H 0.38 0.04 -0.61 -0.55 8.34 7.60 1x1cA1 PHE 261 HA 0.14 0.05 0.41 -0.75 4.62 4.47 1x1cA1 PHE 261 HB2 0.10 0.27 0.25 -0.04 3.15 3.73 1x1cA1 PHE 261 HB3 0.01 -0.07 0.30 -0.04 3.06 3.26 1x1cA1 PHE 261 HD2 -0.85 -0.01 -0.29 -0.04 7.28 6.09 1x1cA1 PHE 261 HE2 -0.33 -0.10 -0.26 -0.04 7.38 6.65 1x1cA1 PHE 261 HZ -0.16 -0.03 0.04 -0.04 7.32 7.12 1x1cA1 ASP 262 H 0.25 1.30 0.14 -0.55 8.40 9.55 1x1cA1 ASP 262 HA 0.19 -0.01 0.40 -0.75 4.63 4.46 1x1cA1 ASP 262 HB2 0.06 0.08 0.07 -0.04 2.71 2.89 1x1cA1 ASP 262 HB3 0.06 -0.08 0.07 -0.04 2.70 2.71 1x1cA1 ALA 263 H 0.09 0.20 -0.95 -0.55 8.40 7.20 1x1cA1 ALA 263 HA 0.03 0.09 0.88 -0.75 4.34 4.59 1x1cA1 ALA 263 HB3 0.07 0.03 -0.06 -0.04 1.41 1.41 1x1cA1 MET 264 H -0.03 0.40 -0.16 -0.55 8.47 8.13 1x1cA1 MET 264 HA -0.01 0.28 1.01 -0.75 4.52 5.05 1x1cA1 MET 264 HB2 0.04 0.43 0.07 -0.04 2.15 2.65 1x1cA1 MET 264 HB3 -0.07 0.00 -0.01 -0.04 2.03 1.90 1x1cA1 MET 264 HG2 -0.01 -0.04 -0.04 -0.04 2.63 2.49 1x1cA1 MET 264 HG3 0.01 -0.01 -0.28 -0.04 2.56 2.24 1x1cA1 MET 264 HE3 0.18 0.02 -0.25 -0.04 2.10 2.01 1x1cA1 ARG 265 H -0.07 0.08 -0.12 -0.55 8.46 7.80 1x1cA1 ARG 265 HA -0.06 -0.02 0.28 -0.75 4.34 3.78 1x1cA1 ARG 265 HB2 -0.03 -0.03 -0.11 -0.04 1.90 1.69 1x1cA1 ARG 265 HB3 -0.04 0.32 -0.07 -0.04 1.80 1.97 1x1cA1 ARG 265 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 1x1cA1 ARG 265 HG3 -0.04 -0.73 0.29 -0.04 1.67 1.15 1x1cA1 ARG 265 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1x1cA1 ARG 265 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 1x1cA1 SER 266 H -0.05 0.13 0.21 -0.55 8.46 8.20 1x1cA1 SER 266 HA -0.09 0.23 1.13 -0.75 4.49 5.01 1x1cA1 SER 266 HB2 -0.04 0.16 -0.00 -0.04 3.95 4.02 1x1cA1 SER 266 HB3 -0.06 -0.05 -0.09 -0.04 3.93 3.69 1x1cA1 GLY 267 H -0.04 0.68 0.37 -0.55 8.43 8.89 1x1cA1 GLY 267 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.88 1x1cA1 GLY 267 HA3 -0.02 0.07 0.84 -0.51 4.01 4.39 1x1cA1 GLY 268 H -0.04 0.02 -0.22 -0.55 8.43 7.64 1x1cA1 GLY 268 HA2 -0.02 0.21 0.58 -0.51 4.01 4.26 1x1cA1 GLY 268 HA3 -0.02 0.17 0.29 -0.51 4.01 3.94 1x1cA1 ARG 269 H -0.03 0.34 0.37 -0.55 8.46 8.60 1x1cA1 ARG 269 HA -0.00 0.17 1.04 -0.75 4.34 4.79 1x1cA1 ARG 269 HB2 -0.05 -0.07 0.21 -0.04 1.90 1.94 1x1cA1 ARG 269 HB3 -0.05 -0.00 0.02 -0.04 1.80 1.74 1x1cA1 ARG 269 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.52 1x1cA1 ARG 269 HG3 -0.02 0.13 0.00 -0.04 1.67 1.74 1x1cA1 ARG 269 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1x1cA1 ARG 269 HD3 -0.04 0.07 0.05 -0.04 3.22 3.26 1x1cA1 LEU 270 H -0.04 0.65 0.39 -0.55 8.37 8.82 1x1cA1 LEU 270 HA -0.04 0.08 0.81 -0.75 4.35 4.45 1x1cA1 LEU 270 HB2 -0.13 0.05 -0.03 -0.04 1.64 1.50 1x1cA1 LEU 270 HB3 -0.40 0.00 0.09 -0.04 1.64 1.29 1x1cA1 LEU 270 HG -0.52 0.01 -0.07 -0.04 1.64 1.01 1x1cA1 LEU 270 HD13 -0.26 -0.03 -0.37 -0.04 0.93 0.23 1x1cA1 LEU 270 HD23 0.19 -0.02 0.03 -0.04 0.89 1.05 1x1cA1 LEU 271 H -0.03 0.63 0.45 -0.55 8.37 8.86 1x1cA1 LEU 271 HA -0.08 0.27 1.10 -0.75 4.35 4.89 1x1cA1 LEU 271 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.55 1x1cA1 LEU 271 HB3 -0.06 -0.08 -0.04 -0.04 1.64 1.42 1x1cA1 LEU 271 HG -0.07 0.09 -0.16 -0.04 1.64 1.46 1x1cA1 LEU 271 HD13 -0.09 -0.05 -0.39 -0.04 0.93 0.36 1x1cA1 LEU 271 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.59 1x1cA1 ILE 272 H -0.09 0.64 0.27 -0.55 8.25 8.53 1x1cA1 ILE 272 HA 0.02 0.13 0.97 -0.75 4.18 4.55 1x1cA1 ILE 272 HB -0.35 -0.02 0.19 -0.04 1.89 1.67 1x1cA1 ILE 272 HG12 -0.06 0.03 -0.04 -0.04 1.49 1.38 1x1cA1 ILE 272 HG13 -0.14 0.01 -0.52 -0.04 1.21 0.52 1x1cA1 ILE 272 HG23 -0.35 -0.03 -0.12 -0.04 0.93 0.39 1x1cA1 ILE 272 HD13 -0.48 -0.01 -0.08 -0.04 0.88 0.28 1x1cA1 LEU 273 H 0.01 0.49 0.23 -0.55 8.37 8.54 1x1cA1 LEU 273 HA -0.01 0.38 1.12 -0.75 4.35 5.08 1x1cA1 LEU 273 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.59 1x1cA1 LEU 273 HB3 -0.02 -0.17 0.26 -0.04 1.64 1.67 1x1cA1 LEU 273 HG -0.07 -0.01 -0.01 -0.04 1.64 1.51 1x1cA1 LEU 273 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.70 1x1cA1 LEU 273 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.83 1x1cA1 ASP 274 H 0.02 0.65 0.34 -0.55 8.40 8.86 1x1cA1 ASP 274 HA 0.01 0.02 0.94 -0.75 4.63 4.85 1x1cA1 ASP 274 HB2 0.04 0.03 -0.02 -0.04 2.71 2.71 1x1cA1 ASP 274 HB3 -0.02 0.12 0.06 -0.04 2.70 2.83 1x1cA1 MET 275 H -0.42 0.11 0.19 -0.55 8.47 7.80 1x1cA1 MET 275 HA -0.31 0.19 0.75 -0.75 4.52 4.40 1x1cA1 MET 275 HB2 -0.49 -0.05 0.04 -0.04 2.15 1.62 1x1cA1 MET 275 HB3 -0.32 0.10 0.10 -0.04 2.03 1.88 1x1cA1 MET 275 HG2 -0.01 0.07 0.00 -0.04 2.63 2.65 1x1cA1 MET 275 HG3 -0.28 -0.08 0.03 -0.04 2.56 2.19 1x1cA1 MET 275 HE3 -0.42 -0.01 -0.02 -0.04 2.10 1.60 1x1cA1 VAL 276 H -0.26 0.79 0.40 -0.55 8.24 8.62 1x1cA1 VAL 276 HA -0.11 -0.03 0.48 -0.75 4.13 3.72 1x1cA1 VAL 276 HB -0.11 0.09 0.18 -0.04 2.12 2.24 1x1cA1 VAL 276 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 1x1cA1 VAL 276 HG23 -0.07 0.03 -0.50 -0.04 0.95 0.37 1x1cA1 ILE 277 H -0.15 0.03 0.28 -0.55 8.25 7.86 1x1cA1 ILE 277 HA -0.07 0.18 0.98 -0.75 4.18 4.52 1x1cA1 ILE 277 HB -0.28 -0.01 0.19 -0.04 1.89 1.75 1x1cA1 ILE 277 HG12 -0.33 -0.06 0.10 -0.04 1.49 1.16 1x1cA1 ILE 277 HG13 -0.60 0.00 -0.24 -0.04 1.21 0.33 1x1cA1 ILE 277 HG23 -0.38 0.09 -0.22 -0.04 0.93 0.37 1x1cA1 ILE 277 HD13 -0.59 0.02 0.09 -0.04 0.88 0.36 1x1cA1 ASP 278 H -0.10 -0.04 0.16 -0.55 8.40 7.88 1x1cA1 ASP 278 HA 0.10 0.35 1.02 -0.75 4.63 5.35 1x1cA1 ASP 278 HB2 -0.03 0.04 0.19 -0.04 2.71 2.86 1x1cA1 ASP 278 HB3 -0.23 0.11 0.11 -0.04 2.70 2.66 1x1cA1 ASP 279 H -0.01 0.06 -0.16 -0.55 8.40 7.74 1x1cA1 ASP 279 HA 0.00 0.13 0.49 -0.75 4.63 4.50 1x1cA1 ASP 279 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 1x1cA1 ASP 279 HB3 -0.01 0.14 0.07 -0.04 2.70 2.86 1x1cA1 PRO 280 HA 0.02 0.08 0.25 -0.51 4.44 4.28 1x1cA1 PRO 280 HB2 0.01 -0.03 0.05 -0.04 2.28 2.28 1x1cA1 PRO 280 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1x1cA1 PRO 280 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1x1cA1 PRO 280 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1x1cA1 PRO 280 HD2 0.01 -0.00 0.21 -0.04 3.68 3.86 1x1cA1 PRO 280 HD3 0.02 0.57 0.54 -0.04 3.65 4.73 1x1cA1 GLU 281 H 0.01 0.06 -0.27 -0.55 8.60 7.85 1x1cA1 GLU 281 HA 0.02 0.08 0.37 -0.75 4.29 4.02 1x1cA1 GLU 281 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1x1cA1 GLU 281 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 1x1cA1 GLU 281 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 1x1cA1 GLU 281 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1x1cA1 ASN 282 H 0.02 0.57 -0.67 -0.55 8.53 7.90 1x1cA1 ASN 282 HA 0.07 0.14 0.59 -0.75 4.76 4.80 1x1cA1 ASN 282 HB2 0.01 -0.13 0.04 -0.04 2.88 2.76 1x1cA1 ASN 282 HB3 0.04 0.00 0.04 -0.04 2.79 2.83 1x1cA1 ASN 282 HD21 0.01 0.01 -0.15 -0.04 7.03 6.86 1x1cA1 ASN 282 HD22 0.00 -0.09 -0.18 -0.04 7.74 7.43 1x1cA1 PRO 283 HA -0.01 0.06 0.37 -0.51 4.44 4.35 1x1cA1 PRO 283 HB2 -0.46 -0.05 -0.13 -0.04 2.28 1.60 1x1cA1 PRO 283 HB3 -0.13 0.04 0.01 -0.04 2.02 1.89 1x1cA1 PRO 283 HG2 -0.07 0.01 -0.01 -0.04 2.03 1.92 1x1cA1 PRO 283 HG3 -0.03 0.10 -0.04 -0.04 2.03 2.02 1x1cA1 PRO 283 HD2 0.11 0.03 0.10 -0.04 3.68 3.88 1x1cA1 PRO 283 HD3 0.05 0.26 -0.07 -0.04 3.65 3.85 1x1cA1 ASN 284 H 0.01 0.18 0.17 -0.55 8.53 8.34 1x1cA1 ASN 284 HA 0.06 0.19 0.88 -0.75 4.76 5.13 1x1cA1 ASN 284 HB2 -0.01 0.39 0.22 -0.04 2.88 3.44 1x1cA1 ASN 284 HB3 0.12 -0.05 0.27 -0.04 2.79 3.09 1x1cA1 ASN 284 HD21 0.07 0.02 0.06 -0.04 7.03 7.14 1x1cA1 ASN 284 HD22 0.07 0.13 0.12 -0.04 7.74 8.02 1x1cA1 PHE 285 H 0.29 0.32 0.16 -0.55 8.34 8.56 1x1cA1 PHE 285 HA 0.06 0.09 0.52 -0.75 4.62 4.53 1x1cA1 PHE 285 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 1x1cA1 PHE 285 HB3 -0.00 0.03 0.02 -0.04 3.06 3.07 1x1cA1 PHE 285 HD2 0.00 0.01 0.01 -0.04 7.28 7.26 1x1cA1 PHE 285 HE2 -0.00 0.05 -0.03 -0.04 7.38 7.35 1x1cA1 PHE 285 HZ -0.00 0.03 -0.04 -0.04 7.32 7.26 1x1cA1 ASP 286 H 0.20 0.14 -0.06 -0.55 8.40 8.13 1x1cA1 ASP 286 HA 0.15 0.12 0.41 -0.75 4.63 4.56 1x1cA1 ASP 286 HB2 0.16 0.05 0.10 -0.04 2.71 2.98 1x1cA1 ASP 286 HB3 0.17 -0.05 0.08 -0.04 2.70 2.85 1x1cA1 TYR 287 H 0.28 0.06 -0.35 -0.55 8.29 7.73 1x1cA1 TYR 287 HA 0.33 0.09 0.44 -0.75 4.56 4.68 1x1cA1 TYR 287 HB2 0.15 -0.02 0.04 -0.04 3.06 3.19 1x1cA1 TYR 287 HB3 0.08 0.10 0.14 -0.04 2.98 3.25 1x1cA1 TYR 287 HD2 0.24 -0.00 0.02 -0.04 7.15 7.36 1x1cA1 TYR 287 HE2 0.19 -0.00 -0.02 -0.04 6.85 6.98 1x1cA1 LEU 288 H 0.07 0.46 0.04 -0.55 8.37 8.39 1x1cA1 LEU 288 HA -0.21 0.04 0.40 -0.75 4.35 3.83 1x1cA1 LEU 288 HB2 -0.18 0.04 0.15 -0.04 1.64 1.61 1x1cA1 LEU 288 HB3 -0.02 0.04 -0.05 -0.04 1.64 1.56 1x1cA1 LEU 288 HG -0.10 0.01 -0.03 -0.04 1.64 1.48 1x1cA1 LEU 288 HD13 -0.21 -0.00 -0.02 -0.04 0.93 0.66 1x1cA1 LEU 288 HD23 -0.49 -0.00 -0.14 -0.04 0.89 0.21 1x1cA1 SER 289 H 0.06 0.79 -0.27 -0.55 8.46 8.49 1x1cA1 SER 289 HA 0.01 0.00 0.33 -0.75 4.49 4.09 1x1cA1 SER 289 HB2 -0.04 -0.06 0.02 -0.04 3.95 3.83 1x1cA1 SER 289 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1x1cA1 HIS 290 H 0.04 0.32 -0.27 -0.55 8.41 7.96 1x1cA1 HIS 290 HA -0.08 0.03 0.47 -0.75 4.63 4.30 1x1cA1 HIS 290 HB2 0.02 0.13 0.18 -0.04 3.26 3.55 1x1cA1 HIS 290 HB3 -0.05 -0.05 0.01 -0.04 3.20 3.07 1x1cA1 HIS 290 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.90 1x1cA1 HIS 290 HE1 0.14 -0.05 -0.02 -0.04 7.75 7.78 1x1cA1 TYR 291 H -0.04 0.69 -0.02 -0.55 8.29 8.36 1x1cA1 TYR 291 HA -0.16 -0.03 0.33 -0.75 4.56 3.96 1x1cA1 TYR 291 HB2 -0.76 0.00 0.03 -0.04 3.06 2.29 1x1cA1 TYR 291 HB3 -0.36 0.01 0.17 -0.04 2.98 2.77 1x1cA1 TYR 291 HD2 -0.09 -0.01 -0.17 -0.04 7.15 6.84 1x1cA1 TYR 291 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 1x1cA1 ILE 292 H 0.01 0.76 -0.19 -0.55 8.25 8.27 1x1cA1 ILE 292 HA -0.15 0.04 0.43 -0.75 4.18 3.73 1x1cA1 ILE 292 HB 0.09 0.05 0.06 -0.04 1.89 2.05 1x1cA1 ILE 292 HG12 0.14 -0.02 -0.01 -0.04 1.49 1.56 1x1cA1 ILE 292 HG13 0.16 -0.03 0.06 -0.04 1.21 1.35 1x1cA1 ILE 292 HG23 0.26 0.07 -0.12 -0.04 0.93 1.10 1x1cA1 ILE 292 HD13 0.04 -0.00 0.02 -0.04 0.88 0.89 1x1cA1 LEU 293 H -0.20 0.47 -0.46 -0.55 8.37 7.63 1x1cA1 LEU 293 HA -0.74 0.01 0.35 -0.75 4.35 3.21 1x1cA1 LEU 293 HB2 -0.43 0.43 0.20 -0.04 1.64 1.80 1x1cA1 LEU 293 HB3 -0.88 -0.07 -0.01 -0.04 1.64 0.64 1x1cA1 LEU 293 HG -1.97 -0.08 0.02 -0.04 1.64 -0.43 1x1cA1 LEU 293 HD13 -0.46 0.08 -0.00 -0.04 0.93 0.51 1x1cA1 LEU 293 HD23 -0.49 -0.02 0.03 -0.04 0.89 0.36 1x1cA1 GLY 294 H -0.30 0.42 -0.66 -0.55 8.43 7.34 1x1cA1 GLY 294 HA2 -0.18 0.02 0.46 -0.51 4.01 3.80 1x1cA1 GLY 294 HA3 -0.25 0.08 0.30 -0.51 4.01 3.63 1x1cA1 ALA 295 H -0.07 0.55 -0.23 -0.55 8.40 8.10 1x1cA1 ALA 295 HA -0.02 0.12 0.54 -0.75 4.34 4.22 1x1cA1 ALA 295 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 1x1cA1 GLY 296 H 0.03 0.17 -0.71 -0.55 8.43 7.37 1x1cA1 GLY 296 HA2 0.18 0.33 0.80 -0.51 4.01 4.82 1x1cA1 GLY 296 HA3 0.46 -0.08 0.19 -0.51 4.01 4.07 1x1cA1 MET 297 H -0.02 0.33 -0.24 -0.55 8.47 7.99 1x1cA1 MET 297 HA -0.05 0.19 0.92 -0.75 4.52 4.83 1x1cA1 MET 297 HB2 -0.07 -0.01 -0.05 -0.04 2.15 1.97 1x1cA1 MET 297 HB3 -0.09 -0.01 0.02 -0.04 2.03 1.91 1x1cA1 MET 297 HG2 0.03 0.06 -0.08 -0.04 2.63 2.60 1x1cA1 MET 297 HG3 -0.10 0.16 -0.04 -0.04 2.56 2.54 1x1cA1 MET 297 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.97 1x1cA1 PRO 298 HA -0.21 0.10 0.37 -0.51 4.44 4.18 1x1cA1 PRO 298 HB2 -1.06 0.00 0.01 -0.04 2.28 1.19 1x1cA1 PRO 298 HB3 -0.37 0.03 0.12 -0.04 2.02 1.76 1x1cA1 PRO 298 HG2 -1.43 0.01 0.07 -0.04 2.03 0.64 1x1cA1 PRO 298 HG3 -0.60 0.03 0.08 -0.04 2.03 1.50 1x1cA1 PRO 298 HD2 -0.22 0.08 0.22 -0.04 3.68 3.71 1x1cA1 PRO 298 HD3 -0.20 0.17 0.22 -0.04 3.65 3.80 1x1cA1 PHE 299 H -0.43 0.10 -0.43 -0.55 8.34 7.03 1x1cA1 PHE 299 HA -0.01 0.10 0.46 -0.75 4.62 4.42 1x1cA1 PHE 299 HB2 -0.01 -0.00 -0.07 -0.04 3.15 3.02 1x1cA1 PHE 299 HB3 -0.00 0.10 0.12 -0.04 3.06 3.23 1x1cA1 PHE 299 HD2 -0.00 0.06 -0.06 -0.04 7.28 7.24 1x1cA1 PHE 299 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1x1cA1 PHE 299 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1x1cA1 SER 300 H 0.06 0.22 0.11 -0.55 8.46 8.30 1x1cA1 SER 300 HA 0.01 0.03 0.67 -0.75 4.49 4.45 1x1cA1 SER 300 HB2 -0.10 0.09 0.19 -0.04 3.95 4.09 1x1cA1 SER 300 HB3 -0.05 0.05 0.13 -0.04 3.93 4.01 1x1cA1 VAL 301 H 0.01 0.08 0.20 -0.55 8.24 7.98 1x1cA1 VAL 301 HA 0.03 0.16 0.63 -0.75 4.13 4.20 1x1cA1 VAL 301 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 1x1cA1 VAL 301 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 1x1cA1 VAL 301 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 1x1cA1 LEU 302 H 0.00 -0.03 0.03 -0.55 8.37 7.82 1x1cA1 LEU 302 HA 0.07 0.02 0.38 -0.75 4.35 4.07 1x1cA1 LEU 302 HB2 0.08 0.03 0.07 -0.04 1.64 1.77 1x1cA1 LEU 302 HB3 0.21 0.06 0.01 -0.04 1.64 1.88 1x1cA1 LEU 302 HG -0.04 -0.08 0.07 -0.04 1.64 1.55 1x1cA1 LEU 302 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.76 1x1cA1 LEU 302 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.73 1x1cA1 GLY 303 H 0.14 0.51 0.31 -0.55 8.43 8.84 1x1cA1 GLY 303 HA2 0.28 0.16 0.90 -0.51 4.01 4.85 1x1cA1 GLY 303 HA3 0.13 -0.04 0.31 -0.51 4.01 3.90 1x1cA1 PHE 304 H 0.21 0.16 0.17 -0.55 8.34 8.33 1x1cA1 PHE 304 HA 0.01 0.20 0.86 -0.75 4.62 4.93 1x1cA1 PHE 304 HB2 -0.13 0.01 -0.01 -0.04 3.15 2.98 1x1cA1 PHE 304 HB3 -0.05 -0.03 0.00 -0.04 3.06 2.95 1x1cA1 PHE 304 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 1x1cA1 PHE 304 HE2 0.01 -0.04 0.02 -0.04 7.38 7.33 1x1cA1 PHE 304 HZ -0.06 0.15 0.15 -0.04 7.32 7.51 1x1cA1 LYS 305 H -0.72 0.32 0.17 -0.55 8.42 7.64 1x1cA1 LYS 305 HA -0.09 0.10 0.50 -0.75 4.32 4.08 1x1cA1 LYS 305 HB2 -0.17 -0.08 -0.04 -0.04 1.87 1.54 1x1cA1 LYS 305 HB3 -0.11 0.12 -0.35 -0.04 1.79 1.41 1x1cA1 LYS 305 HG2 -0.24 0.09 -0.28 -0.04 1.46 0.99 1x1cA1 LYS 305 HG3 -0.29 -0.13 -0.46 -0.04 1.46 0.53 1x1cA1 LYS 305 HD2 -0.27 -0.13 -0.23 -0.04 1.69 1.02 1x1cA1 LYS 305 HD3 -0.14 0.18 -0.32 -0.04 1.68 1.36 1x1cA1 LYS 305 HE2 -0.11 0.03 -0.24 -0.04 2.99 2.62 1x1cA1 LYS 305 HE3 -0.32 -0.16 -0.15 -0.04 2.99 2.32 1x1cA1 GLU 306 H -0.13 0.20 0.08 -0.55 8.60 8.21 1x1cA1 GLU 306 HA -0.16 0.13 0.71 -0.75 4.29 4.22 1x1cA1 GLU 306 HB2 -0.08 0.01 0.22 -0.04 2.09 2.19 1x1cA1 GLU 306 HB3 -0.07 -0.04 0.09 -0.04 1.99 1.93 1x1cA1 GLU 306 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1x1cA1 GLU 306 HG3 -0.02 0.05 0.03 -0.04 2.34 2.37 1x1cA1 GLN 307 H -0.20 0.26 0.16 -0.55 8.47 8.15 1x1cA1 GLN 307 HA -0.34 0.12 0.23 -0.75 4.36 3.61 1x1cA1 GLN 307 HB2 -0.06 -0.05 0.07 -0.04 2.15 2.06 1x1cA1 GLN 307 HB3 0.07 0.05 0.04 -0.04 2.02 2.14 1x1cA1 GLN 307 HG2 -0.09 0.09 0.04 -0.04 2.40 2.40 1x1cA1 GLN 307 HG3 -0.23 0.09 0.12 -0.04 2.39 2.33 1x1cA1 GLN 307 HE21 -0.12 0.79 0.22 -0.04 6.97 7.82 1x1cA1 GLN 307 HE22 -0.00 -0.04 0.06 -0.04 7.69 7.67 1x1cA1 ALA 308 H -0.08 0.04 -0.59 -0.55 8.40 7.23 1x1cA1 ALA 308 HA 0.02 0.11 0.41 -0.75 4.34 4.14 1x1cA1 ALA 308 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1x1cA1 ARG 309 H -0.17 0.78 -0.19 -0.55 8.46 8.34 1x1cA1 ARG 309 HA -0.07 0.01 0.32 -0.75 4.34 3.86 1x1cA1 ARG 309 HB2 -0.28 0.07 -0.02 -0.04 1.90 1.63 1x1cA1 ARG 309 HB3 -0.14 -0.05 0.02 -0.04 1.80 1.58 1x1cA1 ARG 309 HG2 -0.09 -0.07 0.08 -0.04 1.67 1.55 1x1cA1 ARG 309 HG3 -0.14 -0.09 0.13 -0.04 1.67 1.53 1x1cA1 ARG 309 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 1x1cA1 ARG 309 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 1x1cA1 TYR 310 H -0.14 0.34 -0.56 -0.55 8.29 7.38 1x1cA1 TYR 310 HA -0.03 0.02 0.30 -0.75 4.56 4.09 1x1cA1 TYR 310 HB2 -0.03 0.05 0.05 -0.04 3.06 3.09 1x1cA1 TYR 310 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.86 1x1cA1 TYR 310 HD2 -0.05 0.06 0.02 -0.04 7.15 7.14 1x1cA1 TYR 310 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.67 1x1cA1 LYS 311 H 0.10 0.30 -0.16 -0.55 8.42 8.11 1x1cA1 LYS 311 HA 0.07 0.06 0.32 -0.75 4.32 4.02 1x1cA1 LYS 311 HB2 0.04 0.03 -0.04 -0.04 1.87 1.86 1x1cA1 LYS 311 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 1x1cA1 LYS 311 HG2 0.03 0.38 0.14 -0.04 1.46 1.97 1x1cA1 LYS 311 HG3 0.02 -0.21 0.03 -0.04 1.46 1.26 1x1cA1 LYS 311 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1x1cA1 LYS 311 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 1x1cA1 LYS 311 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 1x1cA1 LYS 311 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1x1cA1 GLU 312 H 0.02 0.17 -0.20 -0.55 8.60 8.04 1x1cA1 GLU 312 HA 0.02 0.04 0.36 -0.75 4.29 3.96 1x1cA1 GLU 312 HB2 -0.01 0.10 0.09 -0.04 2.09 2.24 1x1cA1 GLU 312 HB3 0.00 0.00 0.00 -0.04 1.99 1.95 1x1cA1 GLU 312 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1x1cA1 GLU 312 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 1x1cA1 ILE 313 H 0.04 0.33 -0.26 -0.55 8.25 7.81 1x1cA1 ILE 313 HA 0.03 0.01 0.33 -0.75 4.18 3.79 1x1cA1 ILE 313 HB 0.12 0.03 0.16 -0.04 1.89 2.16 1x1cA1 ILE 313 HG12 -0.01 0.39 0.03 -0.04 1.49 1.87 1x1cA1 ILE 313 HG13 -0.02 -0.08 -0.12 -0.04 1.21 0.95 1x1cA1 ILE 313 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.75 1x1cA1 ILE 313 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.69 1x1cA1 LEU 314 H 0.13 0.63 0.10 -0.55 8.37 8.69 1x1cA1 LEU 314 HA 0.43 0.03 0.33 -0.75 4.35 4.38 1x1cA1 LEU 314 HB2 0.12 0.02 0.10 -0.04 1.64 1.84 1x1cA1 LEU 314 HB3 0.20 0.04 0.02 -0.04 1.64 1.85 1x1cA1 LEU 314 HG 0.08 0.03 -0.03 -0.04 1.64 1.69 1x1cA1 LEU 314 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1x1cA1 LEU 314 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.57 1x1cA1 GLU 315 H 0.11 0.63 -0.15 -0.55 8.60 8.64 1x1cA1 GLU 315 HA 0.11 0.03 0.43 -0.75 4.29 4.11 1x1cA1 GLU 315 HB2 0.05 0.10 0.14 -0.04 2.09 2.35 1x1cA1 GLU 315 HB3 0.05 -0.08 0.00 -0.04 1.99 1.92 1x1cA1 GLU 315 HG2 0.07 -0.03 0.06 -0.04 2.34 2.39 1x1cA1 GLU 315 HG3 0.08 0.02 0.14 -0.04 2.34 2.54 1x1cA1 SER 316 H 0.04 0.61 -0.14 -0.55 8.46 8.43 1x1cA1 SER 316 HA -0.00 -0.05 0.37 -0.75 4.49 4.04 1x1cA1 SER 316 HB2 -0.01 -0.15 0.14 -0.04 3.95 3.89 1x1cA1 SER 316 HB3 0.01 0.37 0.25 -0.04 3.93 4.51 1x1cA1 LEU 317 H 0.02 0.27 -0.78 -0.55 8.37 7.33 1x1cA1 LEU 317 HA -0.25 0.10 0.89 -0.75 4.35 4.34 1x1cA1 LEU 317 HB2 0.01 0.12 0.08 -0.04 1.64 1.80 1x1cA1 LEU 317 HB3 -0.68 -0.03 -0.05 -0.04 1.64 0.84 1x1cA1 LEU 317 HG -0.25 -0.04 -0.06 -0.04 1.64 1.25 1x1cA1 LEU 317 HD13 -0.02 0.02 -0.34 -0.04 0.93 0.54 1x1cA1 LEU 317 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 1x1cA1 GLY 318 H 0.03 0.20 0.22 -0.55 8.43 8.34 1x1cA1 GLY 318 HA2 0.05 -0.02 0.30 -0.51 4.01 3.84 1x1cA1 GLY 318 HA3 0.14 0.16 0.97 -0.51 4.01 4.76 1x1cA1 TYR 319 H 0.20 0.45 0.18 -0.55 8.29 8.58 1x1cA1 TYR 319 HA 0.11 0.37 0.92 -0.75 4.56 5.21 1x1cA1 TYR 319 HB2 0.11 -0.20 -0.04 -0.04 3.06 2.89 1x1cA1 TYR 319 HB3 0.08 -0.04 -0.03 -0.04 2.98 2.95 1x1cA1 TYR 319 HD2 0.10 0.03 -0.23 -0.04 7.15 7.00 1x1cA1 TYR 319 HE2 0.11 0.05 -0.12 -0.04 6.85 6.85 1x1cA1 LYS 320 H 0.13 0.30 0.23 -0.55 8.42 8.52 1x1cA1 LYS 320 HA 0.08 0.03 0.52 -0.75 4.32 4.19 1x1cA1 LYS 320 HB2 0.05 -0.11 0.14 -0.04 1.87 1.90 1x1cA1 LYS 320 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1x1cA1 LYS 320 HG2 0.06 0.12 -0.13 -0.04 1.46 1.47 1x1cA1 LYS 320 HG3 0.05 -0.02 -0.31 -0.04 1.46 1.14 1x1cA1 LYS 320 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 1x1cA1 LYS 320 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1x1cA1 LYS 320 HE2 0.02 0.05 -0.29 -0.04 2.99 2.72 1x1cA1 LYS 320 HE3 0.02 0.01 -0.17 -0.04 2.99 2.81 1x1cA1 ASP 321 H 0.05 0.10 0.15 -0.55 8.40 8.15 1x1cA1 ASP 321 HA 0.03 0.02 0.34 -0.75 4.63 4.27 1x1cA1 ASP 321 HB2 0.04 0.08 -0.23 -0.04 2.71 2.55 1x1cA1 ASP 321 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 1x1cA1 VAL 322 H 0.05 0.00 -0.24 -0.55 8.24 7.51 1x1cA1 VAL 322 HA 0.02 0.19 0.64 -0.75 4.13 4.22 1x1cA1 VAL 322 HB 0.05 -0.09 0.11 -0.04 2.12 2.14 1x1cA1 VAL 322 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.79 1x1cA1 VAL 322 HG23 0.08 0.07 0.03 -0.04 0.95 1.08 1x1cA1 THR 323 H -0.01 0.73 0.52 -0.55 8.28 8.97 1x1cA1 THR 323 HA 0.01 0.10 0.83 -0.75 4.39 4.57 1x1cA1 THR 323 HB 0.01 -0.05 0.12 -0.04 4.32 4.35 1x1cA1 THR 323 HG23 0.01 0.07 -0.18 -0.04 1.22 1.07 1x1cA1 MET 324 H 0.01 0.23 0.17 -0.55 8.47 8.33 1x1cA1 MET 324 HA -0.00 0.22 0.84 -0.75 4.52 4.82 1x1cA1 MET 324 HB2 0.02 -0.03 0.01 -0.04 2.15 2.10 1x1cA1 MET 324 HB3 0.02 -0.03 -0.09 -0.04 2.03 1.89 1x1cA1 MET 324 HG2 0.01 0.01 0.07 -0.04 2.63 2.69 1x1cA1 MET 324 HG3 0.02 0.05 -0.53 -0.04 2.56 2.06 1x1cA1 MET 324 HE3 0.07 0.02 -0.04 -0.04 2.10 2.11 1x1cA1 VAL 325 H 0.00 0.51 0.26 -0.55 8.24 8.47 1x1cA1 VAL 325 HA 0.00 0.15 0.92 -0.75 4.13 4.45 1x1cA1 VAL 325 HB 0.01 0.05 -0.02 -0.04 2.12 2.12 1x1cA1 VAL 325 HG13 0.02 0.02 0.04 -0.04 0.97 1.02 1x1cA1 VAL 325 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 1x1cA1 ARG 326 H -0.01 0.26 0.20 -0.55 8.46 8.36 1x1cA1 ARG 326 HA 0.02 0.28 1.09 -0.75 4.34 4.98 1x1cA1 ARG 326 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.86 1x1cA1 ARG 326 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.72 1x1cA1 ARG 326 HG2 0.01 0.05 -0.15 -0.04 1.67 1.54 1x1cA1 ARG 326 HG3 -0.00 -0.02 -0.36 -0.04 1.67 1.24 1x1cA1 ARG 326 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.07 1x1cA1 ARG 326 HD3 -0.02 -0.03 -0.14 -0.04 3.22 3.00 1x1cA1 LYS 327 H 0.05 0.72 0.29 -0.55 8.42 8.93 1x1cA1 LYS 327 HA -0.15 0.02 0.48 -0.75 4.32 3.92 1x1cA1 LYS 327 HB2 -0.13 0.18 -0.18 -0.04 1.87 1.70 1x1cA1 LYS 327 HB3 -0.05 0.02 -0.12 -0.04 1.79 1.59 1x1cA1 LYS 327 HG2 -1.64 -0.05 0.01 -0.04 1.46 -0.26 1x1cA1 LYS 327 HG3 -0.48 -0.02 0.15 -0.04 1.46 1.07 1x1cA1 LYS 327 HD2 -0.32 0.03 -0.08 -0.04 1.69 1.27 1x1cA1 LYS 327 HD3 -0.63 -0.01 -0.01 -0.04 1.68 0.99 1x1cA1 LYS 327 HE2 -0.17 -0.01 0.03 -0.04 2.99 2.80 1x1cA1 LYS 327 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.82 1x1cA1 TYR 328 H -0.33 0.19 0.15 -0.55 8.29 7.75 1x1cA1 TYR 328 HA -0.17 0.06 0.35 -0.75 4.56 4.05 1x1cA1 TYR 328 HB2 0.16 0.17 0.13 -0.04 3.06 3.48 1x1cA1 TYR 328 HB3 -0.22 -0.01 0.17 -0.04 2.98 2.88 1x1cA1 TYR 328 HD2 0.04 0.05 -0.15 -0.04 7.15 7.04 1x1cA1 TYR 328 HE2 0.08 0.05 -0.12 -0.04 6.85 6.82 1x1cA1 ASP 329 H -0.05 0.05 -0.19 -0.55 8.40 7.66 1x1cA1 ASP 329 HA -0.08 -0.01 0.25 -0.75 4.63 4.04 1x1cA1 ASP 329 HB2 -0.19 0.21 -0.01 -0.04 2.71 2.68 1x1cA1 ASP 329 HB3 -0.16 -0.04 0.22 -0.04 2.70 2.68 1x1cA1 HIS 330 H 0.13 0.50 -0.58 -0.55 8.41 7.90 1x1cA1 HIS 330 HA -0.02 0.04 1.11 -0.75 4.63 5.00 1x1cA1 HIS 330 HB2 0.11 0.15 0.02 -0.04 3.26 3.49 1x1cA1 HIS 330 HB3 0.03 0.05 0.04 -0.04 3.20 3.27 1x1cA1 HIS 330 HD2 -0.05 0.11 -0.40 -0.04 6.97 6.58 1x1cA1 HIS 330 HE1 0.16 -0.01 -0.02 -0.04 7.75 7.83 1x1cA1 LEU 331 H 0.08 0.62 0.25 -0.55 8.37 8.77 1x1cA1 LEU 331 HA 0.04 0.24 1.09 -0.75 4.35 4.96 1x1cA1 LEU 331 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.48 1x1cA1 LEU 331 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 1x1cA1 LEU 331 HG 0.01 0.00 -0.40 -0.04 1.64 1.21 1x1cA1 LEU 331 HD13 0.02 0.04 -0.11 -0.04 0.93 0.84 1x1cA1 LEU 331 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 1x1cA1 LEU 332 H 0.02 0.74 0.30 -0.55 8.37 8.89 1x1cA1 LEU 332 HA -0.02 0.31 1.17 -0.75 4.35 5.05 1x1cA1 LEU 332 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.46 1x1cA1 LEU 332 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 1x1cA1 LEU 332 HG -0.01 -0.01 -0.24 -0.04 1.64 1.34 1x1cA1 LEU 332 HD13 -0.04 0.03 -0.25 -0.04 0.93 0.64 1x1cA1 LEU 332 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.58 1x1cA1 VAL 333 H -0.10 0.53 0.30 -0.55 8.24 8.43 1x1cA1 VAL 333 HA -0.04 0.25 1.14 -0.75 4.13 4.73 1x1cA1 VAL 333 HB -0.06 0.12 0.15 -0.04 2.12 2.29 1x1cA1 VAL 333 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.84 1x1cA1 VAL 333 HG23 -0.32 -0.02 -0.06 -0.04 0.95 0.52 1x1cA1 GLN 334 H -0.04 0.38 0.33 -0.55 8.47 8.59 1x1cA1 GLN 334 HA -0.08 0.29 1.10 -0.75 4.36 4.91 1x1cA1 GLN 334 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1x1cA1 GLN 334 HB3 -0.04 0.11 0.12 -0.04 2.02 2.17 1x1cA1 GLN 334 HG2 -0.05 -0.02 -0.18 -0.04 2.40 2.11 1x1cA1 GLN 334 HG3 -0.03 -0.04 -0.32 -0.04 2.39 1.96 1x1cA1 GLN 334 HE21 0.01 0.46 0.26 -0.04 6.97 7.65 1x1cA1 GLN 334 HE22 -0.00 -0.07 -0.11 -0.04 7.69 7.46 1x1cA1 ALA 335 H -0.10 0.71 0.38 -0.55 8.40 8.85 1x1cA1 ALA 335 HA -0.00 0.25 0.49 -0.75 4.34 4.32 1x1cA1 ALA 335 HB3 -0.11 -0.01 -0.10 -0.04 1.41 1.15 1x1cA1 VAL 336 H 0.09 0.75 0.12 -0.55 8.24 8.65 1x1cA1 VAL 336 HA 0.07 0.26 1.04 -0.75 4.13 4.75 1x1cA1 VAL 336 HB 0.05 -0.10 -0.18 -0.04 2.12 1.86 1x1cA1 VAL 336 HG13 0.02 0.04 -0.20 -0.04 0.97 0.79 1x1cA1 VAL 336 HG23 0.02 0.01 -0.18 -0.04 0.95 0.75 1x1cA1 LYS 337 H 0.05 0.46 0.18 -0.55 8.42 8.55 1x1cA1 LYS 337 HA -0.04 0.24 0.93 -0.75 4.32 4.69 1x1cA1 LYS 337 HB2 -0.12 0.01 0.04 -0.04 1.87 1.76 1x1cA1 LYS 337 HB3 -0.13 -0.09 0.26 -0.04 1.79 1.79 1x1cA1 LYS 337 HG2 -0.34 -0.10 -0.01 -0.04 1.46 0.98 1x1cA1 LYS 337 HG3 -0.69 0.02 0.05 -0.04 1.46 0.81 1x1cA1 LYS 337 HD2 -1.43 -0.10 0.03 -0.04 1.69 0.14 1x1cA1 LYS 337 HD3 -0.45 0.12 0.03 -0.04 1.68 1.33 1x1cA1 LYS 337 HE2 -1.43 -0.10 -0.03 -0.04 2.99 1.40 1x1cA1 LYS 337 HE3 -0.75 0.24 0.04 -0.04 2.99 2.49 1x1cA1 PRO 338 HA 0.00 0.03 0.14 -0.51 4.44 4.10 1x1cA1 PRO 338 HB2 0.00 0.01 0.09 -0.04 2.28 2.33 1x1cA1 PRO 338 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1x1cA1 PRO 338 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 1x1cA1 PRO 338 HG3 0.03 0.06 0.15 -0.04 2.03 2.22 1x1cA1 PRO 338 HD2 -0.08 0.18 0.36 -0.04 3.68 4.09 1x1cA1 PRO 338 HD3 0.03 0.10 0.37 -0.04 3.65 4.11