============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 6 0.900 74.881 35.629 11.393 -99.200 -91.000 HIS 32 0.900 60.881 50.316 32.782 -99.200 -91.000 TRP 36 1.040 54.643 52.498 33.109 -99.200 -91.000 TRP6 36 1.020 55.396 50.409 33.914 -99.200 -91.000 TYR 37 0.840 60.066 54.863 31.656 -99.200 -91.000 PHE 40 1.000 64.036 57.151 26.392 -99.200 -91.000 TYR 43 0.840 65.216 53.709 10.713 -99.200 -91.000 TRP 48 1.040 73.121 56.170 19.476 -99.200 -91.000 TRP6 48 1.020 74.836 57.401 18.409 -99.200 -91.000 TRP 53 1.040 74.737 51.740 22.709 -99.200 -91.000 TRP6 53 1.020 73.813 50.993 24.747 -99.200 -91.000 PHE 58 1.000 64.702 47.835 21.185 -99.200 -91.000 TYR 63 0.840 55.887 45.855 32.578 -99.200 -91.000 TYR 69 0.840 47.187 43.425 23.920 -99.200 -91.000 TYR 92 0.840 68.191 37.684 13.567 -99.200 -91.000 TRP 97 1.040 51.262 37.683 26.892 -99.200 -91.000 TRP6 97 1.020 49.568 38.953 25.848 -99.200 -91.000 HIS 98 0.900 58.172 42.415 30.720 -99.200 -91.000 TYR 108 0.840 45.205 39.434 32.048 -99.200 -91.000 PHE 115 1.000 50.861 40.738 21.089 -99.200 -91.000 PHE 116 1.000 52.848 36.027 21.584 -99.200 -91.000 TYR 123 0.840 54.961 42.536 12.083 -99.200 -91.000 TYR 126 0.840 58.721 40.911 6.999 -99.200 -91.000 TYR 131 0.840 56.436 34.818 16.711 -99.200 -91.000 TRP 144 1.040 58.207 22.961 32.219 -99.200 -91.000 TRP6 144 1.020 58.435 24.739 30.700 -99.200 -91.000 TYR 151 0.840 50.849 31.152 28.045 -99.200 -91.000 TRP 175 1.040 59.520 37.105 39.648 -99.200 -91.000 TRP6 175 1.020 59.471 36.331 41.861 -99.200 -91.000 HIS 180 0.900 67.426 20.639 37.868 -99.200 -91.000 HIS 181 0.900 61.516 21.888 38.966 -99.200 -91.000 TYR 194 0.840 62.737 25.086 27.272 -99.200 -91.000 PHE 196 1.000 69.344 32.118 34.518 -99.200 -91.000 HIS 197 0.900 63.951 36.828 32.219 -99.200 -91.000 PHE 198 1.000 72.754 37.673 34.206 -99.200 -91.000 TYR 199 0.840 66.872 40.120 37.907 -99.200 -91.000 HIS 203 0.900 76.936 37.291 46.841 -99.200 -91.000 TYR 213 0.840 69.950 19.319 35.325 -99.200 -91.000 PHE 222 1.000 67.550 35.362 23.182 -99.200 -91.000 TRP 226 1.040 71.977 40.745 30.533 -99.200 -91.000 TRP6 226 1.020 73.651 42.118 31.477 -99.200 -91.000 PHE 238 1.000 74.957 45.091 43.322 -99.200 -91.000 TRP 245 1.040 75.400 36.184 36.129 -99.200 -91.000 TRP6 245 1.020 74.389 34.151 35.504 -99.200 -91.000 PHE 248 1.000 77.214 30.435 32.533 -99.200 -91.000 TRP 256 1.040 74.384 39.042 26.397 -99.200 -91.000 TRP6 256 1.020 74.501 41.400 26.310 -99.200 -91.000 TRP 259 1.040 64.476 45.899 32.920 -99.200 -91.000 TRP6 259 1.020 62.533 45.489 31.633 -99.200 -91.000 HIS 263 0.900 63.612 59.612 30.683 -99.200 -91.000 TRP 281 1.040 71.011 58.229 23.838 -99.200 -91.000 TRP6 281 1.020 70.528 55.984 23.304 -99.200 -91.000 PHE 292 1.000 79.583 45.569 32.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5a3hA1 SER 4 HA -0.02 -0.06 0.23 -0.75 4.49 3.89 5a3hA1 SER 4 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.87 5a3hA1 SER 4 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.92 5a3hA1 VAL 5 H -0.00 0.31 0.20 -0.55 8.24 8.19 5a3hA1 VAL 5 HA 0.08 0.01 0.44 -0.75 4.13 3.91 5a3hA1 VAL 5 HB -0.00 0.33 0.39 -0.04 2.12 2.79 5a3hA1 VAL 5 HG13 0.21 -0.02 -0.05 -0.04 0.97 1.07 5a3hA1 VAL 5 HG23 0.07 0.00 0.14 -0.04 0.95 1.11 5a3hA1 VAL 6 H -0.09 0.52 0.03 -0.55 8.24 8.15 5a3hA1 VAL 6 HA -0.09 0.06 0.38 -0.75 4.13 3.72 5a3hA1 VAL 6 HB -0.15 0.01 -0.03 -0.04 2.12 1.91 5a3hA1 VAL 6 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 5a3hA1 VAL 6 HG23 -0.88 0.08 -0.39 -0.04 0.95 -0.28 5a3hA1 GLU 7 H -0.03 0.16 -0.31 -0.55 8.60 7.86 5a3hA1 GLU 7 HA -0.00 0.03 0.33 -0.75 4.29 3.89 5a3hA1 GLU 7 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.08 5a3hA1 GLU 7 HB3 -0.02 0.11 0.06 -0.04 1.99 2.09 5a3hA1 GLU 7 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 5a3hA1 GLU 7 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 5a3hA1 GLU 8 H -0.06 0.51 -0.24 -0.55 8.60 8.26 5a3hA1 GLU 8 HA -0.09 0.01 0.46 -0.75 4.29 3.92 5a3hA1 GLU 8 HB2 -0.14 -0.01 0.11 -0.04 2.09 2.01 5a3hA1 GLU 8 HB3 -0.33 0.10 0.19 -0.04 1.99 1.91 5a3hA1 GLU 8 HG2 -0.61 -0.01 -0.25 -0.04 2.34 1.43 5a3hA1 GLU 8 HG3 -0.19 -0.07 0.02 -0.04 2.34 2.07 5a3hA1 HIS 9 H 0.01 0.60 0.04 -0.55 8.41 8.52 5a3hA1 HIS 9 HA 0.07 0.00 0.53 -0.75 4.63 4.48 5a3hA1 HIS 9 HB2 0.25 0.11 0.05 -0.04 3.26 3.63 5a3hA1 HIS 9 HB3 0.12 -0.06 -0.06 -0.04 3.20 3.17 5a3hA1 HIS 9 HD2 0.12 0.03 0.05 -0.04 6.97 7.12 5a3hA1 HIS 9 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 5a3hA1 GLY 10 H 0.16 0.35 -0.05 -0.55 8.43 8.33 5a3hA1 GLY 10 HA2 0.11 0.11 0.33 -0.51 4.01 4.05 5a3hA1 GLY 10 HA3 0.10 -0.07 0.33 -0.51 4.01 3.86 5a3hA1 GLN 11 H 0.09 0.07 0.20 -0.55 8.47 8.29 5a3hA1 GLN 11 HA 0.13 0.02 0.51 -0.75 4.36 4.27 5a3hA1 GLN 11 HB2 0.07 -0.07 0.14 -0.04 2.15 2.25 5a3hA1 GLN 11 HB3 0.06 -0.02 0.14 -0.04 2.02 2.16 5a3hA1 GLN 11 HG2 0.05 -0.06 -0.03 -0.04 2.40 2.32 5a3hA1 GLN 11 HG3 0.06 0.21 -0.11 -0.04 2.39 2.51 5a3hA1 GLN 11 HE21 0.09 -0.04 -0.05 -0.04 6.97 6.93 5a3hA1 GLN 11 HE22 0.07 0.18 -0.12 -0.04 7.69 7.78 5a3hA1 LEU 12 H 0.10 0.12 0.26 -0.55 8.37 8.30 5a3hA1 LEU 12 HA 0.02 0.31 0.90 -0.75 4.35 4.83 5a3hA1 LEU 12 HB2 -0.03 -0.09 0.06 -0.04 1.64 1.54 5a3hA1 LEU 12 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.59 5a3hA1 LEU 12 HG -0.08 0.15 -0.02 -0.04 1.64 1.65 5a3hA1 LEU 12 HD13 -0.68 -0.04 -0.09 -0.04 0.93 0.08 5a3hA1 LEU 12 HD23 -0.14 -0.01 -0.26 -0.04 0.89 0.44 5a3hA1 SER 13 H 0.01 0.61 0.35 -0.55 8.46 8.88 5a3hA1 SER 13 HA 0.03 0.12 0.51 -0.75 4.49 4.39 5a3hA1 SER 13 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 5a3hA1 SER 13 HB3 0.03 0.09 -0.15 -0.04 3.93 3.85 5a3hA1 ILE 14 H 0.02 0.22 0.14 -0.55 8.25 8.07 5a3hA1 ILE 14 HA 0.02 0.31 0.88 -0.75 4.18 4.63 5a3hA1 ILE 14 HB 0.02 0.30 0.28 -0.04 1.89 2.45 5a3hA1 ILE 14 HG12 0.02 -0.10 -0.21 -0.04 1.49 1.17 5a3hA1 ILE 14 HG13 0.02 0.16 -0.21 -0.04 1.21 1.14 5a3hA1 ILE 14 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.70 5a3hA1 ILE 14 HD13 0.04 -0.00 -0.37 -0.04 0.88 0.51 5a3hA1 SER 15 H 0.01 0.75 0.22 -0.55 8.46 8.89 5a3hA1 SER 15 HA 0.01 0.12 0.84 -0.75 4.49 4.70 5a3hA1 SER 15 HB2 0.01 0.03 -0.08 -0.04 3.95 3.88 5a3hA1 SER 15 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 5a3hA1 ASN 16 H 0.01 0.17 0.11 -0.55 8.53 8.27 5a3hA1 ASN 16 HA 0.00 0.04 0.38 -0.75 4.76 4.43 5a3hA1 ASN 16 HB2 -0.00 0.15 -0.15 -0.04 2.88 2.83 5a3hA1 ASN 16 HB3 -0.01 0.02 0.20 -0.04 2.79 2.96 5a3hA1 ASN 16 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 5a3hA1 ASN 16 HD22 -0.00 0.05 -0.09 -0.04 7.74 7.66 5a3hA1 GLY 17 H 0.02 0.05 -0.21 -0.55 8.43 7.73 5a3hA1 GLY 17 HA2 0.03 0.01 0.14 -0.51 4.01 3.68 5a3hA1 GLY 17 HA3 0.01 0.11 0.15 -0.51 4.01 3.76 5a3hA1 GLU 18 H 0.01 0.34 -0.48 -0.55 8.60 7.92 5a3hA1 GLU 18 HA 0.00 0.20 1.05 -0.75 4.29 4.79 5a3hA1 GLU 18 HB2 -0.01 0.05 -0.02 -0.04 2.09 2.06 5a3hA1 GLU 18 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.94 5a3hA1 GLU 18 HG2 -0.01 0.17 -0.17 -0.04 2.34 2.28 5a3hA1 GLU 18 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.18 5a3hA1 LEU 19 H -0.01 0.20 0.21 -0.55 8.37 8.23 5a3hA1 LEU 19 HA 0.00 0.16 0.67 -0.75 4.35 4.42 5a3hA1 LEU 19 HB2 0.01 -0.07 0.13 -0.04 1.64 1.66 5a3hA1 LEU 19 HB3 -0.05 0.15 0.29 -0.04 1.64 2.00 5a3hA1 LEU 19 HG -0.07 0.04 -0.17 -0.04 1.64 1.40 5a3hA1 LEU 19 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 5a3hA1 LEU 19 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 5a3hA1 VAL 20 H -0.01 0.69 0.44 -0.55 8.24 8.82 5a3hA1 VAL 20 HA -0.03 0.16 0.93 -0.75 4.13 4.44 5a3hA1 VAL 20 HB 0.01 -0.09 -0.31 -0.04 2.12 1.69 5a3hA1 VAL 20 HG13 -0.00 -0.00 -0.36 -0.04 0.97 0.57 5a3hA1 VAL 20 HG23 0.01 0.03 -0.21 -0.04 0.95 0.73 5a3hA1 ASN 21 H 0.02 0.52 0.15 -0.55 8.53 8.67 5a3hA1 ASN 21 HA 0.06 0.26 0.57 -0.75 4.76 4.89 5a3hA1 ASN 21 HB2 0.21 0.26 0.27 -0.04 2.88 3.57 5a3hA1 ASN 21 HB3 0.11 -0.01 0.02 -0.04 2.79 2.87 5a3hA1 ASN 21 HD21 0.18 -0.04 -0.04 -0.04 7.03 7.09 5a3hA1 ASN 21 HD22 0.77 0.04 -0.04 -0.04 7.74 8.47 5a3hA1 GLU 22 H 0.10 0.57 0.26 -0.55 8.60 8.98 5a3hA1 GLU 22 HA 0.05 0.11 0.38 -0.75 4.29 4.08 5a3hA1 GLU 22 HB2 0.04 -0.07 0.18 -0.04 2.09 2.20 5a3hA1 GLU 22 HB3 0.07 0.01 0.26 -0.04 1.99 2.29 5a3hA1 GLU 22 HG2 0.07 0.20 0.03 -0.04 2.34 2.60 5a3hA1 GLU 22 HG3 0.04 -0.05 -0.15 -0.04 2.34 2.14 5a3hA1 ARG 23 H 0.06 0.06 -0.31 -0.55 8.46 7.72 5a3hA1 ARG 23 HA 0.03 0.19 0.78 -0.75 4.34 4.58 5a3hA1 ARG 23 HB2 0.05 -0.01 0.04 -0.04 1.90 1.93 5a3hA1 ARG 23 HB3 0.03 -0.02 0.15 -0.04 1.80 1.92 5a3hA1 ARG 23 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 5a3hA1 ARG 23 HG3 0.03 -0.02 -0.19 -0.04 1.67 1.45 5a3hA1 ARG 23 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 5a3hA1 ARG 23 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 5a3hA1 GLY 24 H 0.04 0.60 -0.30 -0.55 8.43 8.22 5a3hA1 GLY 24 HA2 0.02 0.09 0.20 -0.51 4.01 3.81 5a3hA1 GLY 24 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 5a3hA1 GLU 25 H 0.04 -0.02 -0.29 -0.55 8.60 7.78 5a3hA1 GLU 25 HA 0.01 0.14 0.62 -0.75 4.29 4.31 5a3hA1 GLU 25 HB2 0.06 -0.00 -0.03 -0.04 2.09 2.08 5a3hA1 GLU 25 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 5a3hA1 GLU 25 HG2 0.03 0.06 -0.14 -0.04 2.34 2.25 5a3hA1 GLU 25 HG3 0.05 -0.08 -0.13 -0.04 2.34 2.14 5a3hA1 GLN 26 H -0.00 0.08 0.18 -0.55 8.47 8.18 5a3hA1 GLN 26 HA -0.03 0.27 0.65 -0.75 4.36 4.50 5a3hA1 GLN 26 HB2 -0.02 -0.09 0.09 -0.04 2.15 2.09 5a3hA1 GLN 26 HB3 -0.04 0.10 0.03 -0.04 2.02 2.07 5a3hA1 GLN 26 HG2 -0.02 0.08 0.02 -0.04 2.40 2.44 5a3hA1 GLN 26 HG3 -0.01 -0.07 0.10 -0.04 2.39 2.37 5a3hA1 GLN 26 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 5a3hA1 GLN 26 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 5a3hA1 VAL 27 H -0.08 0.61 0.29 -0.55 8.24 8.51 5a3hA1 VAL 27 HA -0.15 0.11 0.76 -0.75 4.13 4.09 5a3hA1 VAL 27 HB -0.34 0.00 -0.17 -0.04 2.12 1.57 5a3hA1 VAL 27 HG13 -0.14 0.00 -0.26 -0.04 0.97 0.53 5a3hA1 VAL 27 HG23 -0.39 -0.02 -0.18 -0.04 0.95 0.32 5a3hA1 GLN 28 H -0.14 0.23 0.07 -0.55 8.47 8.09 5a3hA1 GLN 28 HA -0.14 0.13 0.74 -0.75 4.36 4.33 5a3hA1 GLN 28 HB2 -0.08 0.04 -0.19 -0.04 2.15 1.87 5a3hA1 GLN 28 HB3 -0.10 -0.03 0.01 -0.04 2.02 1.87 5a3hA1 GLN 28 HG2 -0.19 0.01 -0.38 -0.04 2.40 1.79 5a3hA1 GLN 28 HG3 -0.10 0.03 -0.55 -0.04 2.39 1.73 5a3hA1 GLN 28 HE21 0.11 -0.15 -0.27 -0.04 6.97 6.62 5a3hA1 GLN 28 HE22 0.10 0.58 -0.14 -0.04 7.69 8.18 5a3hA1 LEU 29 H -0.20 0.11 0.06 -0.55 8.37 7.80 5a3hA1 LEU 29 HA -0.11 0.21 0.74 -0.75 4.35 4.44 5a3hA1 LEU 29 HB2 0.01 -0.08 -0.04 -0.04 1.64 1.49 5a3hA1 LEU 29 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 5a3hA1 LEU 29 HG -0.12 -0.01 -0.19 -0.04 1.64 1.29 5a3hA1 LEU 29 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 5a3hA1 LEU 29 HD23 -0.09 0.06 -0.22 -0.04 0.89 0.60 5a3hA1 LYS 30 H -0.20 0.25 0.18 -0.55 8.42 8.10 5a3hA1 LYS 30 HA -0.91 0.23 0.72 -0.75 4.32 3.60 5a3hA1 LYS 30 HB2 -0.47 0.07 0.08 -0.04 1.87 1.51 5a3hA1 LYS 30 HB3 -1.63 -0.04 -0.00 -0.04 1.79 0.08 5a3hA1 LYS 30 HG2 -1.39 0.04 -0.06 -0.04 1.46 0.01 5a3hA1 LYS 30 HG3 -0.47 -0.01 -0.47 -0.04 1.46 0.47 5a3hA1 LYS 30 HD2 -0.17 0.08 -0.05 -0.04 1.69 1.51 5a3hA1 LYS 30 HD3 -0.17 -0.05 -0.11 -0.04 1.68 1.31 5a3hA1 LYS 30 HE2 0.16 -0.01 -0.11 -0.04 2.99 2.99 5a3hA1 LYS 30 HE3 -0.10 0.02 -0.15 -0.04 2.99 2.72 5a3hA1 GLY 31 H -0.07 0.51 0.28 -0.55 8.43 8.60 5a3hA1 GLY 31 HA2 0.07 0.10 0.72 -0.51 4.01 4.39 5a3hA1 GLY 31 HA3 0.07 0.31 0.45 -0.51 4.01 4.32 5a3hA1 MET 32 H 0.04 0.33 0.32 -0.55 8.47 8.62 5a3hA1 MET 32 HA 0.05 0.13 1.10 -0.75 4.52 5.04 5a3hA1 MET 32 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.22 5a3hA1 MET 32 HB3 -0.15 0.04 -0.01 -0.04 2.03 1.87 5a3hA1 MET 32 HG2 0.06 0.02 -0.14 -0.04 2.63 2.53 5a3hA1 MET 32 HG3 -0.28 -0.02 -0.03 -0.04 2.56 2.19 5a3hA1 MET 32 HE3 -0.10 0.03 -0.15 -0.04 2.10 1.84 5a3hA1 SER 33 H -0.14 0.74 0.32 -0.55 8.46 8.83 5a3hA1 SER 33 HA -0.41 0.09 1.07 -0.75 4.49 4.49 5a3hA1 SER 33 HB2 0.06 0.04 -0.04 -0.04 3.95 3.96 5a3hA1 SER 33 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 5a3hA1 SER 34 H -0.37 0.62 0.36 -0.55 8.46 8.53 5a3hA1 SER 34 HA -0.11 0.08 0.67 -0.75 4.49 4.38 5a3hA1 SER 34 HB2 0.11 -0.00 0.11 -0.04 3.95 4.12 5a3hA1 SER 34 HB3 0.20 0.04 0.18 -0.04 3.93 4.30 5a3hA1 HIS 35 H -0.08 0.21 0.07 -0.55 8.41 8.07 5a3hA1 HIS 35 HA -1.03 0.13 0.56 -0.75 4.63 3.54 5a3hA1 HIS 35 HB2 -0.50 -0.00 -0.10 -0.04 3.26 2.62 5a3hA1 HIS 35 HB3 0.03 0.04 0.05 -0.04 3.20 3.28 5a3hA1 HIS 35 HD2 -0.25 0.02 -0.10 -0.04 6.97 6.59 5a3hA1 HIS 35 HE1 0.19 0.03 0.00 -0.04 7.75 7.92 5a3hA1 GLY 36 H 0.90 0.10 0.09 -0.55 8.43 8.98 5a3hA1 GLY 36 HA2 0.30 0.22 0.52 -0.51 4.01 4.54 5a3hA1 GLY 36 HA3 0.01 0.00 0.36 -0.51 4.01 3.88 5a3hA1 LEU 37 H 0.05 0.47 0.34 -0.55 8.37 8.68 5a3hA1 LEU 37 HA 0.08 0.08 0.32 -0.75 4.35 4.08 5a3hA1 LEU 37 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.62 5a3hA1 LEU 37 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 5a3hA1 LEU 37 HG 0.07 0.18 -0.13 -0.04 1.64 1.72 5a3hA1 LEU 37 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 5a3hA1 LEU 37 HD23 0.12 0.01 -0.05 -0.04 0.89 0.93 5a3hA1 GLN 38 H -0.31 0.04 -0.21 -0.55 8.47 7.44 5a3hA1 GLN 38 HA -0.16 0.16 0.66 -0.75 4.36 4.27 5a3hA1 GLN 38 HB2 -0.34 0.16 0.09 -0.04 2.15 2.02 5a3hA1 GLN 38 HB3 -0.35 -0.07 0.02 -0.04 2.02 1.58 5a3hA1 GLN 38 HG2 -1.70 0.01 -0.35 -0.04 2.40 0.32 5a3hA1 GLN 38 HG3 -0.88 0.13 -0.28 -0.04 2.39 1.32 5a3hA1 GLN 38 HE21 -2.00 -0.15 -0.02 -0.04 6.97 4.76 5a3hA1 GLN 38 HE22 -1.64 0.57 0.01 -0.04 7.69 6.59 5a3hA1 TRP 39 H -0.06 0.20 -0.33 -0.55 7.97 7.23 5a3hA1 TRP 39 HA -0.27 0.26 0.93 -0.75 4.62 4.78 5a3hA1 TRP 39 HB2 -0.26 -0.02 0.06 -0.04 3.23 2.97 5a3hA1 TRP 39 HB3 -0.91 0.00 -0.06 -0.04 3.23 2.23 5a3hA1 TRP 39 HD1 -0.18 0.10 -0.07 -0.04 7.22 7.04 5a3hA1 TRP 39 HE1 -0.10 0.02 -0.05 -0.04 10.20 10.03 5a3hA1 TRP 39 HE3 0.27 -0.10 0.07 -0.04 7.59 7.79 5a3hA1 TRP 39 HZ2 -0.13 -0.00 0.02 -0.04 7.44 7.29 5a3hA1 TRP 39 HZ3 -0.35 -0.03 0.02 -0.04 7.13 6.72 5a3hA1 TRP 39 HH2 -0.32 -0.05 -0.00 -0.04 7.19 6.78 5a3hA1 TYR 40 H 0.20 0.54 0.11 -0.55 8.29 8.59 5a3hA1 TYR 40 HA 0.12 0.23 0.91 -0.75 4.56 5.06 5a3hA1 TYR 40 HB2 0.11 -0.01 0.07 -0.04 3.06 3.19 5a3hA1 TYR 40 HB3 0.15 0.01 0.26 -0.04 2.98 3.36 5a3hA1 TYR 40 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 5a3hA1 TYR 40 HE2 -0.29 0.03 -0.03 -0.04 6.85 6.52 5a3hA1 GLY 41 H 0.08 0.24 -0.15 -0.55 8.43 8.05 5a3hA1 GLY 41 HA2 0.11 0.02 0.42 -0.51 4.01 4.05 5a3hA1 GLY 41 HA3 0.05 0.17 0.37 -0.51 4.01 4.09 5a3hA1 GLN 42 H 0.00 0.07 -0.31 -0.55 8.47 7.68 5a3hA1 GLN 42 HA -0.08 0.12 0.33 -0.75 4.36 3.98 5a3hA1 GLN 42 HB2 -0.22 0.02 0.05 -0.04 2.15 1.96 5a3hA1 GLN 42 HB3 -0.12 -0.01 0.05 -0.04 2.02 1.90 5a3hA1 GLN 42 HG2 -0.96 0.06 -0.23 -0.04 2.40 1.22 5a3hA1 GLN 42 HG3 -0.47 0.03 -0.06 -0.04 2.39 1.85 5a3hA1 GLN 42 HE21 0.15 0.04 0.05 -0.04 6.97 7.16 5a3hA1 GLN 42 HE22 -0.11 0.04 -0.01 -0.04 7.69 7.57 5a3hA1 PHE 43 H 0.14 0.33 -0.33 -0.55 8.34 7.93 5a3hA1 PHE 43 HA 0.06 0.23 0.63 -0.75 4.62 4.79 5a3hA1 PHE 43 HB2 0.02 0.13 0.11 -0.04 3.15 3.38 5a3hA1 PHE 43 HB3 0.06 -0.04 0.09 -0.04 3.06 3.13 5a3hA1 PHE 43 HD2 0.06 0.06 0.01 -0.04 7.28 7.37 5a3hA1 PHE 43 HE2 -0.34 0.04 -0.21 -0.04 7.38 6.83 5a3hA1 PHE 43 HZ -0.28 0.12 -0.09 -0.04 7.32 7.03 5a3hA1 VAL 44 H 0.08 0.48 -0.41 -0.55 8.24 7.84 5a3hA1 VAL 44 HA -0.05 0.10 0.84 -0.75 4.13 4.26 5a3hA1 VAL 44 HB 0.08 0.10 0.22 -0.04 2.12 2.48 5a3hA1 VAL 44 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 5a3hA1 VAL 44 HG23 0.27 -0.02 -0.08 -0.04 0.95 1.09 5a3hA1 ASN 45 H -0.12 0.32 0.14 -0.55 8.53 8.33 5a3hA1 ASN 45 HA -0.03 0.14 0.50 -0.75 4.76 4.62 5a3hA1 ASN 45 HB2 0.00 -0.11 0.11 -0.04 2.88 2.84 5a3hA1 ASN 45 HB3 -0.02 0.22 -0.04 -0.04 2.79 2.92 5a3hA1 ASN 45 HD21 -0.03 0.41 -0.07 -0.04 7.03 7.30 5a3hA1 ASN 45 HD22 -0.04 0.17 -0.36 -0.04 7.74 7.46 5a3hA1 TYR 46 H 0.09 0.21 0.12 -0.55 8.29 8.17 5a3hA1 TYR 46 HA -0.10 0.11 0.40 -0.75 4.56 4.21 5a3hA1 TYR 46 HB2 -0.06 0.05 0.13 -0.04 3.06 3.15 5a3hA1 TYR 46 HB3 -0.05 -0.04 0.13 -0.04 2.98 2.98 5a3hA1 TYR 46 HD2 -0.05 -0.03 -0.07 -0.04 7.15 6.96 5a3hA1 TYR 46 HE2 -0.03 0.05 -0.09 -0.04 6.85 6.74 5a3hA1 GLU 47 H 0.06 0.08 -0.15 -0.55 8.60 8.05 5a3hA1 GLU 47 HA -0.12 0.11 0.46 -0.75 4.29 3.98 5a3hA1 GLU 47 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.08 5a3hA1 GLU 47 HB3 -0.07 0.00 0.08 -0.04 1.99 1.96 5a3hA1 GLU 47 HG2 0.14 -0.07 0.04 -0.04 2.34 2.40 5a3hA1 GLU 47 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 5a3hA1 SER 48 H -0.08 0.10 -0.17 -0.55 8.46 7.77 5a3hA1 SER 48 HA -0.17 0.04 0.16 -0.75 4.49 3.77 5a3hA1 SER 48 HB2 0.20 -0.06 -0.02 -0.04 3.95 4.02 5a3hA1 SER 48 HB3 0.05 0.19 0.02 -0.04 3.93 4.16 5a3hA1 MET 49 H -0.20 0.47 -0.14 -0.55 8.47 8.05 5a3hA1 MET 49 HA -0.23 0.02 0.51 -0.75 4.52 4.06 5a3hA1 MET 49 HB2 -0.30 0.00 0.06 -0.04 2.15 1.88 5a3hA1 MET 49 HB3 -0.28 0.00 -0.06 -0.04 2.03 1.64 5a3hA1 MET 49 HG2 -1.11 -0.01 -0.01 -0.04 2.63 1.46 5a3hA1 MET 49 HG3 -0.57 -0.06 0.04 -0.04 2.56 1.93 5a3hA1 MET 49 HE3 -0.22 0.02 -0.12 -0.04 2.10 1.75 5a3hA1 LYS 50 H -0.32 0.53 -0.16 -0.55 8.42 7.91 5a3hA1 LYS 50 HA -0.23 0.09 0.40 -0.75 4.32 3.83 5a3hA1 LYS 50 HB2 -0.72 0.05 0.13 -0.04 1.87 1.29 5a3hA1 LYS 50 HB3 -0.26 0.05 0.18 -0.04 1.79 1.73 5a3hA1 LYS 50 HG2 -0.08 -0.04 -0.12 -0.04 1.46 1.18 5a3hA1 LYS 50 HG3 -0.16 0.04 0.08 -0.04 1.46 1.37 5a3hA1 LYS 50 HD2 -0.15 0.00 -0.01 -0.04 1.69 1.49 5a3hA1 LYS 50 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 5a3hA1 LYS 50 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 5a3hA1 LYS 50 HE3 0.00 0.06 0.00 -0.04 2.99 3.01 5a3hA1 TRP 51 H -0.00 0.49 -0.16 -0.55 7.97 7.75 5a3hA1 TRP 51 HA -0.16 0.04 0.47 -0.75 4.62 4.21 5a3hA1 TRP 51 HB2 -0.35 0.10 0.20 -0.04 3.23 3.14 5a3hA1 TRP 51 HB3 -0.50 0.15 0.22 -0.04 3.23 3.06 5a3hA1 TRP 51 HD1 -1.16 0.12 -0.07 -0.04 7.22 6.07 5a3hA1 TRP 51 HE1 0.26 0.10 -0.02 -0.04 10.20 10.50 5a3hA1 TRP 51 HE3 -0.14 0.08 0.05 -0.04 7.59 7.53 5a3hA1 TRP 51 HZ2 0.12 0.24 -0.09 -0.04 7.44 7.67 5a3hA1 TRP 51 HZ3 -0.05 0.05 -0.01 -0.04 7.13 7.09 5a3hA1 TRP 51 HH2 0.01 0.05 -0.05 -0.04 7.19 7.17 5a3hA1 LEU 52 H -0.11 0.58 -0.11 -0.55 8.37 8.19 5a3hA1 LEU 52 HA -0.50 -0.04 0.50 -0.75 4.35 3.55 5a3hA1 LEU 52 HB2 -0.11 0.15 0.17 -0.04 1.64 1.81 5a3hA1 LEU 52 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.39 5a3hA1 LEU 52 HG -0.06 0.14 0.10 -0.04 1.64 1.78 5a3hA1 LEU 52 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.93 5a3hA1 LEU 52 HD23 -1.12 -0.03 0.01 -0.04 0.89 -0.29 5a3hA1 ARG 53 H -0.13 0.57 -0.17 -0.55 8.46 8.18 5a3hA1 ARG 53 HA -0.03 0.10 0.49 -0.75 4.34 4.15 5a3hA1 ARG 53 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.83 5a3hA1 ARG 53 HB3 -0.10 0.03 0.17 -0.04 1.80 1.85 5a3hA1 ARG 53 HG2 -0.05 -0.03 -0.18 -0.04 1.67 1.38 5a3hA1 ARG 53 HG3 -0.03 0.13 0.04 -0.04 1.67 1.78 5a3hA1 ARG 53 HD2 -0.04 0.08 0.03 -0.04 3.22 3.25 5a3hA1 ARG 53 HD3 -0.07 -0.05 0.00 -0.04 3.22 3.07 5a3hA1 ASP 54 H -0.17 0.52 -0.02 -0.55 8.40 8.18 5a3hA1 ASP 54 HA -0.10 0.14 0.57 -0.75 4.63 4.49 5a3hA1 ASP 54 HB2 -0.19 -0.03 0.14 -0.04 2.71 2.59 5a3hA1 ASP 54 HB3 -0.12 -0.05 0.01 -0.04 2.70 2.49 5a3hA1 ASP 55 H -0.49 0.58 0.07 -0.55 8.40 8.02 5a3hA1 ASP 55 HA -0.31 0.14 0.73 -0.75 4.63 4.44 5a3hA1 ASP 55 HB2 -1.77 -0.08 0.08 -0.04 2.71 0.90 5a3hA1 ASP 55 HB3 -1.33 0.06 0.13 -0.04 2.70 1.53 5a3hA1 TRP 56 H 0.07 0.24 0.10 -0.55 7.97 7.83 5a3hA1 TRP 56 HA -0.07 0.15 0.86 -0.75 4.62 4.81 5a3hA1 TRP 56 HB2 -0.00 0.14 0.20 -0.04 3.23 3.52 5a3hA1 TRP 56 HB3 0.04 -0.03 0.07 -0.04 3.23 3.26 5a3hA1 TRP 56 HD1 -0.22 -0.04 -0.16 -0.04 7.22 6.75 5a3hA1 TRP 56 HE1 0.65 -0.05 -0.08 -0.04 10.20 10.68 5a3hA1 TRP 56 HE3 0.14 0.07 -0.11 -0.04 7.59 7.65 5a3hA1 TRP 56 HZ2 0.16 -0.03 -0.06 -0.04 7.44 7.47 5a3hA1 TRP 56 HZ3 0.11 -0.05 -0.08 -0.04 7.13 7.06 5a3hA1 TRP 56 HH2 -0.00 -0.10 0.03 -0.04 7.19 7.08 5a3hA1 GLY 57 H 0.04 0.19 -0.18 -0.55 8.43 7.94 5a3hA1 GLY 57 HA2 0.01 0.18 0.32 -0.51 4.01 4.01 5a3hA1 GLY 57 HA3 0.04 0.16 0.55 -0.51 4.01 4.25 5a3hA1 ILE 58 H 0.09 0.18 -0.02 -0.55 8.25 7.94 5a3hA1 ILE 58 HA 0.04 0.22 0.45 -0.75 4.18 4.14 5a3hA1 ILE 58 HB 0.08 -0.04 0.31 -0.04 1.89 2.20 5a3hA1 ILE 58 HG12 0.00 -0.05 -0.43 -0.04 1.49 0.96 5a3hA1 ILE 58 HG13 0.04 0.05 -0.41 -0.04 1.21 0.86 5a3hA1 ILE 58 HG23 0.13 0.00 -0.01 -0.04 0.93 1.00 5a3hA1 ILE 58 HD13 0.13 0.02 -0.05 -0.04 0.88 0.94 5a3hA1 ASN 59 H 0.02 0.34 0.38 -0.55 8.53 8.73 5a3hA1 ASN 59 HA 0.06 0.21 0.90 -0.75 4.76 5.17 5a3hA1 ASN 59 HB2 0.14 -0.08 0.24 -0.04 2.88 3.14 5a3hA1 ASN 59 HB3 0.06 0.16 0.03 -0.04 2.79 3.00 5a3hA1 ASN 59 HD21 -0.06 0.26 0.22 -0.04 7.03 7.41 5a3hA1 ASN 59 HD22 0.03 0.01 0.07 -0.04 7.74 7.81 5a3hA1 VAL 60 H 0.09 0.22 0.12 -0.55 8.24 8.11 5a3hA1 VAL 60 HA 0.18 0.37 0.57 -0.75 4.13 4.50 5a3hA1 VAL 60 HB 0.19 0.10 -0.28 -0.04 2.12 2.08 5a3hA1 VAL 60 HG13 0.13 -0.04 -0.41 -0.04 0.97 0.60 5a3hA1 VAL 60 HG23 0.19 -0.02 -0.36 -0.04 0.95 0.72 5a3hA1 PHE 61 H 0.20 0.57 0.22 -0.55 8.34 8.77 5a3hA1 PHE 61 HA 0.04 0.22 0.91 -0.75 4.62 5.04 5a3hA1 PHE 61 HB2 -0.01 0.04 -0.07 -0.04 3.15 3.07 5a3hA1 PHE 61 HB3 0.00 0.01 0.04 -0.04 3.06 3.07 5a3hA1 PHE 61 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.05 5a3hA1 PHE 61 HE2 -0.01 -0.06 -0.09 -0.04 7.38 7.18 5a3hA1 PHE 61 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 5a3hA1 ARG 62 H -0.72 0.63 0.35 -0.55 8.46 8.18 5a3hA1 ARG 62 HA -0.00 0.17 1.05 -0.75 4.34 4.80 5a3hA1 ARG 62 HB2 0.00 0.05 -0.12 -0.04 1.90 1.79 5a3hA1 ARG 62 HB3 -0.13 -0.06 0.18 -0.04 1.80 1.75 5a3hA1 ARG 62 HG2 0.07 -0.13 -0.34 -0.04 1.67 1.24 5a3hA1 ARG 62 HG3 0.07 0.03 -0.14 -0.04 1.67 1.59 5a3hA1 ARG 62 HD2 0.10 0.01 -0.10 -0.04 3.22 3.19 5a3hA1 ARG 62 HD3 0.13 0.04 -0.06 -0.04 3.22 3.30 5a3hA1 ALA 63 H 0.09 0.73 0.31 -0.55 8.40 8.98 5a3hA1 ALA 63 HA 0.14 0.05 0.84 -0.75 4.34 4.61 5a3hA1 ALA 63 HB3 0.16 0.01 0.14 -0.04 1.41 1.68 5a3hA1 ALA 64 H 0.05 0.24 0.06 -0.55 8.40 8.20 5a3hA1 ALA 64 HA 0.11 0.12 0.61 -0.75 4.34 4.43 5a3hA1 ALA 64 HB3 -0.01 0.06 -0.10 -0.04 1.41 1.32 5a3hA1 MET 65 H 0.07 0.66 0.28 -0.55 8.47 8.94 5a3hA1 MET 65 HA -0.01 -0.03 0.77 -0.75 4.52 4.50 5a3hA1 MET 65 HB2 0.01 0.02 0.03 -0.04 2.15 2.18 5a3hA1 MET 65 HB3 -0.12 0.10 0.22 -0.04 2.03 2.20 5a3hA1 MET 65 HG2 -0.20 0.06 -0.13 -0.04 2.63 2.32 5a3hA1 MET 65 HG3 -0.05 -0.04 -0.07 -0.04 2.56 2.36 5a3hA1 MET 65 HE3 -1.23 -0.00 -0.05 -0.04 2.10 0.77 5a3hA1 TYR 66 H 0.13 0.12 0.15 -0.55 8.29 8.14 5a3hA1 TYR 66 HA -0.02 0.25 0.48 -0.75 4.56 4.52 5a3hA1 TYR 66 HB2 -0.34 -0.09 0.10 -0.04 3.06 2.69 5a3hA1 TYR 66 HB3 -0.21 0.13 -0.09 -0.04 2.98 2.78 5a3hA1 TYR 66 HD2 -0.08 -0.07 -0.02 -0.04 7.15 6.94 5a3hA1 TYR 66 HE2 0.27 -0.03 -0.06 -0.04 6.85 6.98 5a3hA1 THR 67 H -0.20 0.25 0.13 -0.55 8.28 7.91 5a3hA1 THR 67 HA -0.45 0.08 0.68 -0.75 4.39 3.94 5a3hA1 THR 67 HB -0.48 0.01 -0.07 -0.04 4.32 3.75 5a3hA1 THR 67 HG23 -1.80 0.05 -0.13 -0.04 1.22 -0.70 5a3hA1 SER 68 H -0.04 0.03 0.07 -0.55 8.46 7.97 5a3hA1 SER 68 HA -0.07 0.23 0.70 -0.75 4.49 4.60 5a3hA1 SER 68 HB2 0.13 0.05 0.05 -0.04 3.95 4.14 5a3hA1 SER 68 HB3 0.11 -0.06 0.09 -0.04 3.93 4.03 5a3hA1 SER 69 H 0.06 0.19 0.10 -0.55 8.46 8.27 5a3hA1 SER 69 HA 0.10 0.09 0.31 -0.75 4.49 4.25 5a3hA1 SER 69 HB2 -0.03 0.09 -0.05 -0.04 3.95 3.92 5a3hA1 SER 69 HB3 0.31 0.09 0.14 -0.04 3.93 4.43 5a3hA1 GLY 70 H -0.04 0.03 -0.20 -0.55 8.43 7.67 5a3hA1 GLY 70 HA2 -0.08 0.03 0.24 -0.51 4.01 3.69 5a3hA1 GLY 70 HA3 -0.12 0.15 0.50 -0.51 4.01 4.03 5a3hA1 GLY 71 H -0.18 0.18 -0.81 -0.55 8.43 7.07 5a3hA1 GLY 71 HA2 -0.23 0.02 0.34 -0.51 4.01 3.63 5a3hA1 GLY 71 HA3 -0.17 0.07 -0.12 -0.51 4.01 3.28 5a3hA1 TYR 72 H -0.11 0.64 0.25 -0.55 8.29 8.52 5a3hA1 TYR 72 HA -0.15 0.11 0.03 -0.75 4.56 3.79 5a3hA1 TYR 72 HB2 -0.29 0.01 0.06 -0.04 3.06 2.80 5a3hA1 TYR 72 HB3 -0.50 -0.06 0.12 -0.04 2.98 2.51 5a3hA1 TYR 72 HD2 -0.12 -0.06 -0.07 -0.04 7.15 6.86 5a3hA1 TYR 72 HE2 0.24 0.03 -0.01 -0.04 6.85 7.07 5a3hA1 ILE 73 H -0.25 0.46 -0.05 -0.55 8.25 7.86 5a3hA1 ILE 73 HA -0.33 0.08 0.40 -0.75 4.18 3.58 5a3hA1 ILE 73 HB -0.37 -0.01 0.03 -0.04 1.89 1.50 5a3hA1 ILE 73 HG12 -0.47 -0.05 0.00 -0.04 1.49 0.93 5a3hA1 ILE 73 HG13 -1.54 -0.08 -0.09 -0.04 1.21 -0.54 5a3hA1 ILE 73 HG23 -0.33 0.00 -0.09 -0.04 0.93 0.47 5a3hA1 ILE 73 HD13 -0.17 0.02 -0.04 -0.04 0.88 0.65 5a3hA1 ASP 74 H -0.17 0.18 -0.33 -0.55 8.40 7.53 5a3hA1 ASP 74 HA -0.10 0.10 0.48 -0.75 4.63 4.35 5a3hA1 ASP 74 HB2 -0.10 0.05 -0.12 -0.04 2.71 2.49 5a3hA1 ASP 74 HB3 -0.07 0.04 -0.05 -0.04 2.70 2.58 5a3hA1 ASP 75 H -0.15 0.56 -0.23 -0.55 8.40 8.03 5a3hA1 ASP 75 HA -0.10 0.17 0.65 -0.75 4.63 4.59 5a3hA1 ASP 75 HB2 -0.07 0.05 -0.12 -0.04 2.71 2.53 5a3hA1 ASP 75 HB3 -0.09 0.07 0.12 -0.04 2.70 2.75 5a3hA1 PRO 76 HA -0.26 0.05 0.39 -0.51 4.44 4.11 5a3hA1 PRO 76 HB2 -0.13 -0.02 0.08 -0.04 2.28 2.17 5a3hA1 PRO 76 HB3 -0.72 0.11 0.11 -0.04 2.02 1.48 5a3hA1 PRO 76 HG2 -0.09 -0.01 0.04 -0.04 2.03 1.93 5a3hA1 PRO 76 HG3 -0.15 0.07 0.04 -0.04 2.03 1.95 5a3hA1 PRO 76 HD2 -0.11 0.11 0.13 -0.04 3.68 3.76 5a3hA1 PRO 76 HD3 -0.22 0.29 -0.12 -0.04 3.65 3.56 5a3hA1 SER 77 H -0.03 0.16 -0.44 -0.55 8.46 7.60 5a3hA1 SER 77 HA 0.04 0.07 0.30 -0.75 4.49 4.15 5a3hA1 SER 77 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 5a3hA1 SER 77 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 5a3hA1 VAL 78 H 0.03 0.36 -0.33 -0.55 8.24 7.74 5a3hA1 VAL 78 HA 0.03 0.04 0.37 -0.75 4.13 3.81 5a3hA1 VAL 78 HB -0.03 0.12 0.04 -0.04 2.12 2.21 5a3hA1 VAL 78 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 5a3hA1 VAL 78 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.79 5a3hA1 LYS 79 H 0.23 0.67 -0.25 -0.55 8.42 8.52 5a3hA1 LYS 79 HA 0.21 -0.01 0.42 -0.75 4.32 4.18 5a3hA1 LYS 79 HB2 0.42 -0.02 0.08 -0.04 1.87 2.31 5a3hA1 LYS 79 HB3 0.46 0.03 0.14 -0.04 1.79 2.38 5a3hA1 LYS 79 HG2 0.23 0.14 0.02 -0.04 1.46 1.81 5a3hA1 LYS 79 HG3 0.18 -0.02 -0.31 -0.04 1.46 1.27 5a3hA1 LYS 79 HD2 0.23 -0.00 -0.04 -0.04 1.69 1.83 5a3hA1 LYS 79 HD3 0.45 -0.01 0.01 -0.04 1.68 2.08 5a3hA1 LYS 79 HE2 0.15 -0.01 -0.06 -0.04 2.99 3.03 5a3hA1 LYS 79 HE3 0.12 0.00 -0.06 -0.04 2.99 3.01 5a3hA1 GLU 80 H 0.11 0.50 -0.21 -0.55 8.60 8.46 5a3hA1 GLU 80 HA 0.09 0.05 0.57 -0.75 4.29 4.25 5a3hA1 GLU 80 HB2 0.05 0.15 0.13 -0.04 2.09 2.38 5a3hA1 GLU 80 HB3 0.05 -0.02 0.05 -0.04 1.99 2.02 5a3hA1 GLU 80 HG2 0.08 0.01 0.08 -0.04 2.34 2.47 5a3hA1 GLU 80 HG3 0.05 -0.00 0.05 -0.04 2.34 2.39 5a3hA1 LYS 81 H 0.07 0.28 -0.20 -0.55 8.42 8.01 5a3hA1 LYS 81 HA 0.04 0.08 0.55 -0.75 4.32 4.24 5a3hA1 LYS 81 HB2 0.04 0.00 0.11 -0.04 1.87 1.97 5a3hA1 LYS 81 HB3 0.05 0.09 0.14 -0.04 1.79 2.03 5a3hA1 LYS 81 HG2 0.05 -0.02 0.09 -0.04 1.46 1.53 5a3hA1 LYS 81 HG3 0.07 -0.06 -0.10 -0.04 1.46 1.33 5a3hA1 LYS 81 HD2 0.04 0.08 0.12 -0.04 1.69 1.89 5a3hA1 LYS 81 HD3 0.03 -0.10 0.16 -0.04 1.68 1.72 5a3hA1 LYS 81 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 5a3hA1 LYS 81 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 5a3hA1 VAL 82 H 0.10 0.35 -0.11 -0.55 8.24 8.03 5a3hA1 VAL 82 HA 0.10 -0.01 0.50 -0.75 4.13 3.96 5a3hA1 VAL 82 HB 0.20 0.25 0.20 -0.04 2.12 2.73 5a3hA1 VAL 82 HG13 0.18 -0.00 -0.08 -0.04 0.97 1.02 5a3hA1 VAL 82 HG23 0.15 0.01 0.03 -0.04 0.95 1.09 5a3hA1 LYS 83 H 0.11 0.48 -0.17 -0.55 8.42 8.28 5a3hA1 LYS 83 HA 0.05 0.02 0.34 -0.75 4.32 3.98 5a3hA1 LYS 83 HB2 0.10 0.13 0.17 -0.04 1.87 2.23 5a3hA1 LYS 83 HB3 0.19 -0.01 0.03 -0.04 1.79 1.96 5a3hA1 LYS 83 HG2 0.29 -0.01 0.01 -0.04 1.46 1.71 5a3hA1 LYS 83 HG3 0.15 0.16 0.08 -0.04 1.46 1.81 5a3hA1 LYS 83 HD2 0.09 -0.03 0.01 -0.04 1.69 1.73 5a3hA1 LYS 83 HD3 0.10 0.02 -0.01 -0.04 1.68 1.75 5a3hA1 LYS 83 HE2 0.06 0.02 -0.06 -0.04 2.99 2.96 5a3hA1 LYS 83 HE3 0.11 -0.04 -0.13 -0.04 2.99 2.89 5a3hA1 GLU 84 H 0.04 0.46 -0.21 -0.55 8.60 8.34 5a3hA1 GLU 84 HA 0.00 0.00 0.37 -0.75 4.29 3.91 5a3hA1 GLU 84 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 5a3hA1 GLU 84 HB3 0.02 0.13 0.18 -0.04 1.99 2.28 5a3hA1 GLU 84 HG2 -0.00 -0.07 -0.12 -0.04 2.34 2.10 5a3hA1 GLU 84 HG3 0.00 -0.03 0.08 -0.04 2.34 2.34 5a3hA1 ALA 85 H 0.01 0.55 -0.19 -0.55 8.40 8.22 5a3hA1 ALA 85 HA -0.07 -0.04 0.20 -0.75 4.34 3.67 5a3hA1 ALA 85 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 5a3hA1 VAL 86 H -0.10 0.57 -0.16 -0.55 8.24 8.00 5a3hA1 VAL 86 HA -0.18 0.02 0.22 -0.75 4.13 3.44 5a3hA1 VAL 86 HB -0.61 0.08 0.11 -0.04 2.12 1.66 5a3hA1 VAL 86 HG13 -0.94 0.00 -0.14 -0.04 0.97 -0.15 5a3hA1 VAL 86 HG23 -0.22 0.03 -0.07 -0.04 0.95 0.65 5a3hA1 GLU 87 H -0.14 0.64 -0.13 -0.55 8.60 8.42 5a3hA1 GLU 87 HA -0.16 0.03 0.36 -0.75 4.29 3.76 5a3hA1 GLU 87 HB2 -0.03 0.06 0.14 -0.04 2.09 2.23 5a3hA1 GLU 87 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 5a3hA1 GLU 87 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 5a3hA1 GLU 87 HG3 -0.04 0.04 0.05 -0.04 2.34 2.34 5a3hA1 ALA 88 H -0.05 0.58 -0.18 -0.55 8.40 8.21 5a3hA1 ALA 88 HA 0.14 -0.02 0.39 -0.75 4.34 4.09 5a3hA1 ALA 88 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 5a3hA1 ALA 89 H -0.08 0.55 -0.24 -0.55 8.40 8.08 5a3hA1 ALA 89 HA -0.06 -0.03 0.26 -0.75 4.34 3.75 5a3hA1 ALA 89 HB3 -0.05 0.07 -0.10 -0.04 1.41 1.28 5a3hA1 ILE 90 H -0.13 0.46 -0.19 -0.55 8.25 7.84 5a3hA1 ILE 90 HA -0.09 0.03 0.45 -0.75 4.18 3.81 5a3hA1 ILE 90 HB -0.19 0.07 0.19 -0.04 1.89 1.92 5a3hA1 ILE 90 HG12 -0.34 -0.07 0.02 -0.04 1.49 1.06 5a3hA1 ILE 90 HG13 -0.29 0.12 0.02 -0.04 1.21 1.02 5a3hA1 ILE 90 HG23 -0.09 -0.01 -0.05 -0.04 0.93 0.74 5a3hA1 ILE 90 HD13 -0.86 -0.03 -0.08 -0.04 0.88 -0.13 5a3hA1 ASP 91 H -0.02 0.58 -0.08 -0.55 8.40 8.33 5a3hA1 ASP 91 HA 0.03 0.02 0.33 -0.75 4.63 4.26 5a3hA1 ASP 91 HB2 0.16 0.06 0.18 -0.04 2.71 3.07 5a3hA1 ASP 91 HB3 0.12 -0.07 0.05 -0.04 2.70 2.77 5a3hA1 LEU 92 H 0.01 0.41 -0.26 -0.55 8.37 7.98 5a3hA1 LEU 92 HA 0.01 0.07 0.58 -0.75 4.35 4.25 5a3hA1 LEU 92 HB2 -0.07 0.04 0.02 -0.04 1.64 1.59 5a3hA1 LEU 92 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.52 5a3hA1 LEU 92 HG -0.07 0.02 -0.04 -0.04 1.64 1.51 5a3hA1 LEU 92 HD13 -0.32 -0.00 -0.23 -0.04 0.93 0.34 5a3hA1 LEU 92 HD23 -0.33 -0.00 -0.02 -0.04 0.89 0.50 5a3hA1 ASP 93 H -0.03 0.33 -0.37 -0.55 8.40 7.78 5a3hA1 ASP 93 HA -0.07 0.03 0.35 -0.75 4.63 4.19 5a3hA1 ASP 93 HB2 -0.02 0.04 -0.26 -0.04 2.71 2.43 5a3hA1 ASP 93 HB3 -0.04 0.10 0.26 -0.04 2.70 2.99 5a3hA1 ILE 94 H -0.09 0.49 -0.01 -0.55 8.25 8.10 5a3hA1 ILE 94 HA -0.13 0.14 0.83 -0.75 4.18 4.26 5a3hA1 ILE 94 HB 0.04 -0.01 -0.19 -0.04 1.89 1.69 5a3hA1 ILE 94 HG12 -0.05 -0.04 -0.14 -0.04 1.49 1.22 5a3hA1 ILE 94 HG13 -0.00 0.03 -0.31 -0.04 1.21 0.88 5a3hA1 ILE 94 HG23 -0.02 0.05 -0.17 -0.04 0.93 0.75 5a3hA1 ILE 94 HD13 0.02 -0.04 -0.27 -0.04 0.88 0.56 5a3hA1 TYR 95 H 0.13 0.52 0.21 -0.55 8.29 8.59 5a3hA1 TYR 95 HA 0.02 0.18 0.82 -0.75 4.56 4.83 5a3hA1 TYR 95 HB2 0.06 -0.03 0.14 -0.04 3.06 3.19 5a3hA1 TYR 95 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 5a3hA1 TYR 95 HD2 0.04 0.14 0.06 -0.04 7.15 7.36 5a3hA1 TYR 95 HE2 0.08 0.12 -0.11 -0.04 6.85 6.90 5a3hA1 VAL 96 H 0.13 0.82 0.31 -0.55 8.24 8.94 5a3hA1 VAL 96 HA 0.12 0.17 0.91 -0.75 4.13 4.58 5a3hA1 VAL 96 HB 0.02 0.04 -0.25 -0.04 2.12 1.90 5a3hA1 VAL 96 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 5a3hA1 VAL 96 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.76 5a3hA1 ILE 97 H 0.07 0.57 0.33 -0.55 8.25 8.67 5a3hA1 ILE 97 HA -0.01 0.41 1.03 -0.75 4.18 4.86 5a3hA1 ILE 97 HB 0.02 -0.14 0.07 -0.04 1.89 1.80 5a3hA1 ILE 97 HG12 -0.18 0.08 -0.21 -0.04 1.49 1.13 5a3hA1 ILE 97 HG13 -0.00 -0.02 -0.31 -0.04 1.21 0.83 5a3hA1 ILE 97 HG23 0.01 -0.01 -0.35 -0.04 0.93 0.54 5a3hA1 ILE 97 HD13 -0.15 -0.01 -0.28 -0.04 0.88 0.40 5a3hA1 ILE 98 H 0.06 0.70 0.31 -0.55 8.25 8.77 5a3hA1 ILE 98 HA 0.17 0.08 0.84 -0.75 4.18 4.51 5a3hA1 ILE 98 HB 0.27 0.02 0.20 -0.04 1.89 2.34 5a3hA1 ILE 98 HG12 0.06 -0.02 -0.06 -0.04 1.49 1.43 5a3hA1 ILE 98 HG13 -0.01 0.06 -0.13 -0.04 1.21 1.09 5a3hA1 ILE 98 HG23 0.34 -0.02 -0.11 -0.04 0.93 1.10 5a3hA1 ILE 98 HD13 0.04 0.01 -0.09 -0.04 0.88 0.79 5a3hA1 ASP 99 H 0.20 0.52 0.22 -0.55 8.40 8.79 5a3hA1 ASP 99 HA 0.33 0.27 0.94 -0.75 4.63 5.43 5a3hA1 ASP 99 HB2 0.20 0.04 -0.18 -0.04 2.71 2.73 5a3hA1 ASP 99 HB3 0.19 0.16 -0.02 -0.04 2.70 2.99 5a3hA1 TRP 100 H 0.60 0.77 0.20 -0.55 7.97 8.99 5a3hA1 TRP 100 HA -0.08 0.08 0.54 -0.75 4.62 4.41 5a3hA1 TRP 100 HB2 0.35 0.06 0.09 -0.04 3.23 3.69 5a3hA1 TRP 100 HB3 0.36 0.02 0.11 -0.04 3.23 3.68 5a3hA1 TRP 100 HD1 0.17 0.03 0.05 -0.04 7.22 7.43 5a3hA1 TRP 100 HE1 0.18 -0.04 -0.03 -0.04 10.20 10.27 5a3hA1 TRP 100 HE3 -1.09 0.04 -0.04 -0.04 7.59 6.46 5a3hA1 TRP 100 HZ2 0.17 0.03 -0.03 -0.04 7.44 7.56 5a3hA1 TRP 100 HZ3 -1.39 0.03 -0.07 -0.04 7.13 5.65 5a3hA1 TRP 100 HH2 0.12 -0.01 -0.24 -0.04 7.19 7.02 5a3hA1 HIS 101 H -0.12 0.74 0.06 -0.55 8.41 8.55 5a3hA1 HIS 101 HA -0.07 0.04 0.37 -0.75 4.63 4.21 5a3hA1 HIS 101 HB2 -0.07 0.08 -0.33 -0.04 3.26 2.89 5a3hA1 HIS 101 HB3 -0.28 -0.12 -0.52 -0.04 3.20 2.24 5a3hA1 HIS 101 HD2 -1.57 -0.15 -0.17 -0.04 6.97 5.03 5a3hA1 HIS 101 HE1 -0.35 0.08 -0.16 -0.04 7.75 7.28 5a3hA1 ILE 102 H -0.12 0.28 0.14 -0.55 8.25 7.99 5a3hA1 ILE 102 HA -0.16 -0.12 0.47 -0.75 4.18 3.61 5a3hA1 ILE 102 HB -0.04 0.29 -0.03 -0.04 1.89 2.08 5a3hA1 ILE 102 HG12 -0.03 -0.16 -0.20 -0.04 1.49 1.06 5a3hA1 ILE 102 HG13 -0.09 0.10 -0.59 -0.04 1.21 0.59 5a3hA1 ILE 102 HG23 0.04 0.02 -0.07 -0.04 0.93 0.87 5a3hA1 ILE 102 HD13 -0.07 0.04 -0.32 -0.04 0.88 0.49 5a3hA1 LEU 103 H -0.03 -0.13 -0.09 -0.55 8.37 7.58 5a3hA1 LEU 103 HA -0.02 0.29 0.31 -0.75 4.35 4.17 5a3hA1 LEU 103 HB2 -0.14 0.15 -0.23 -0.04 1.64 1.38 5a3hA1 LEU 103 HB3 0.12 -0.26 0.07 -0.04 1.64 1.53 5a3hA1 LEU 103 HG 0.19 -0.01 -0.19 -0.04 1.64 1.59 5a3hA1 LEU 103 HD13 0.13 0.04 -0.05 -0.04 0.93 1.01 5a3hA1 LEU 103 HD23 0.20 -0.00 -0.07 -0.04 0.89 0.97 5a3hA1 SER 104 H 0.14 0.12 0.06 -0.55 8.46 8.23 5a3hA1 SER 104 HA 0.10 0.17 0.43 -0.75 4.49 4.44 5a3hA1 SER 104 HB2 0.12 0.00 0.07 -0.04 3.95 4.09 5a3hA1 SER 104 HB3 0.10 0.00 0.10 -0.04 3.93 4.08 5a3hA1 ASP 105 H 0.07 -0.09 -0.24 -0.55 8.40 7.59 5a3hA1 ASP 105 HA 0.00 0.11 0.55 -0.75 4.63 4.54 5a3hA1 ASP 105 HB2 0.07 0.09 0.06 -0.04 2.71 2.89 5a3hA1 ASP 105 HB3 0.21 0.01 0.05 -0.04 2.70 2.92 5a3hA1 ASN 106 H -0.04 0.28 0.00 -0.55 8.53 8.23 5a3hA1 ASN 106 HA -0.10 0.20 0.05 -0.75 4.76 4.15 5a3hA1 ASN 106 HB2 -0.20 0.05 0.09 -0.04 2.88 2.77 5a3hA1 ASN 106 HB3 -0.09 0.10 0.02 -0.04 2.79 2.77 5a3hA1 ASN 106 HD21 -0.09 -0.08 -0.03 -0.04 7.03 6.79 5a3hA1 ASN 106 HD22 -0.15 0.45 0.06 -0.04 7.74 8.06 5a3hA1 ASP 107 H -0.09 0.05 -0.19 -0.55 8.40 7.63 5a3hA1 ASP 107 HA -0.12 0.21 0.82 -0.75 4.63 4.79 5a3hA1 ASP 107 HB2 -0.09 0.08 0.02 -0.04 2.71 2.68 5a3hA1 ASP 107 HB3 -0.09 -0.06 0.11 -0.04 2.70 2.61 5a3hA1 PRO 108 HA -0.15 0.06 0.32 -0.51 4.44 4.16 5a3hA1 PRO 108 HB2 -2.13 0.09 -0.03 -0.04 2.28 0.17 5a3hA1 PRO 108 HB3 -0.53 0.04 0.05 -0.04 2.02 1.54 5a3hA1 PRO 108 HG2 -0.33 0.09 -0.05 -0.04 2.03 1.70 5a3hA1 PRO 108 HG3 -0.27 0.09 -0.02 -0.04 2.03 1.79 5a3hA1 PRO 108 HD2 -0.14 0.06 0.17 -0.04 3.68 3.74 5a3hA1 PRO 108 HD3 -0.15 0.21 0.09 -0.04 3.65 3.76 5a3hA1 ASN 109 H -0.12 0.08 -0.40 -0.55 8.53 7.55 5a3hA1 ASN 109 HA 0.13 0.11 0.48 -0.75 4.76 4.73 5a3hA1 ASN 109 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.76 5a3hA1 ASN 109 HB3 0.02 0.05 0.03 -0.04 2.79 2.84 5a3hA1 ASN 109 HD21 -0.00 0.37 0.13 -0.04 7.03 7.49 5a3hA1 ASN 109 HD22 -0.04 -0.12 0.03 -0.04 7.74 7.56 5a3hA1 ILE 110 H -0.08 0.40 -0.31 -0.55 8.25 7.70 5a3hA1 ILE 110 HA -0.15 0.08 0.38 -0.75 4.18 3.73 5a3hA1 ILE 110 HB -0.30 -0.01 0.06 -0.04 1.89 1.60 5a3hA1 ILE 110 HG12 -0.16 0.04 0.04 -0.04 1.49 1.38 5a3hA1 ILE 110 HG13 -0.12 -0.02 0.07 -0.04 1.21 1.09 5a3hA1 ILE 110 HG23 -0.85 -0.01 -0.12 -0.04 0.93 -0.09 5a3hA1 ILE 110 HD13 -0.11 0.00 -0.00 -0.04 0.88 0.73 5a3hA1 TYR 111 H 0.12 0.19 -0.22 -0.55 8.29 7.83 5a3hA1 TYR 111 HA 0.18 0.24 0.93 -0.75 4.56 5.16 5a3hA1 TYR 111 HB2 0.40 0.03 0.06 -0.04 3.06 3.51 5a3hA1 TYR 111 HB3 0.44 -0.05 0.15 -0.04 2.98 3.48 5a3hA1 TYR 111 HD2 0.09 0.02 -0.03 -0.04 7.15 7.18 5a3hA1 TYR 111 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 5a3hA1 LYS 112 H 0.19 0.50 -0.35 -0.55 8.42 8.20 5a3hA1 LYS 112 HA 0.34 0.08 0.33 -0.75 4.32 4.31 5a3hA1 LYS 112 HB2 0.17 0.03 0.07 -0.04 1.87 2.10 5a3hA1 LYS 112 HB3 0.29 0.02 0.15 -0.04 1.79 2.21 5a3hA1 LYS 112 HG2 0.10 0.14 0.11 -0.04 1.46 1.77 5a3hA1 LYS 112 HG3 0.08 -0.02 -0.08 -0.04 1.46 1.40 5a3hA1 LYS 112 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 5a3hA1 LYS 112 HD3 0.11 -0.04 0.05 -0.04 1.68 1.75 5a3hA1 LYS 112 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 5a3hA1 LYS 112 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 5a3hA1 GLU 113 H 0.15 0.16 -0.13 -0.55 8.60 8.23 5a3hA1 GLU 113 HA 0.06 0.13 0.38 -0.75 4.29 4.10 5a3hA1 GLU 113 HB2 0.12 -0.04 0.08 -0.04 2.09 2.22 5a3hA1 GLU 113 HB3 0.08 0.05 0.01 -0.04 1.99 2.08 5a3hA1 GLU 113 HG2 0.07 -0.01 0.05 -0.04 2.34 2.41 5a3hA1 GLU 113 HG3 0.06 0.04 0.03 -0.04 2.34 2.43 5a3hA1 GLU 114 H 0.25 0.09 -0.21 -0.55 8.60 8.18 5a3hA1 GLU 114 HA 0.21 0.09 0.46 -0.75 4.29 4.29 5a3hA1 GLU 114 HB2 0.52 0.07 0.08 -0.04 2.09 2.73 5a3hA1 GLU 114 HB3 0.55 0.00 0.01 -0.04 1.99 2.51 5a3hA1 GLU 114 HG2 0.17 0.04 0.02 -0.04 2.34 2.53 5a3hA1 GLU 114 HG3 0.19 0.03 0.01 -0.04 2.34 2.53 5a3hA1 ALA 115 H 0.10 0.49 -0.18 -0.55 8.40 8.26 5a3hA1 ALA 115 HA -1.59 -0.03 0.46 -0.75 4.34 2.43 5a3hA1 ALA 115 HB3 -0.44 0.03 0.10 -0.04 1.41 1.06 5a3hA1 LYS 116 H -0.05 0.60 -0.08 -0.55 8.42 8.33 5a3hA1 LYS 116 HA -0.06 0.04 0.47 -0.75 4.32 4.02 5a3hA1 LYS 116 HB2 -0.02 0.08 0.18 -0.04 1.87 2.07 5a3hA1 LYS 116 HB3 -0.04 0.00 0.05 -0.04 1.79 1.75 5a3hA1 LYS 116 HG2 -0.13 0.02 -0.03 -0.04 1.46 1.28 5a3hA1 LYS 116 HG3 -0.09 0.13 0.08 -0.04 1.46 1.53 5a3hA1 LYS 116 HD2 -0.07 -0.06 -0.10 -0.04 1.69 1.42 5a3hA1 LYS 116 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 5a3hA1 LYS 116 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 5a3hA1 LYS 116 HE3 -0.08 0.21 -0.02 -0.04 2.99 3.06 5a3hA1 ASP 117 H 0.03 0.43 -0.16 -0.55 8.40 8.15 5a3hA1 ASP 117 HA 0.02 0.06 0.43 -0.75 4.63 4.38 5a3hA1 ASP 117 HB2 0.12 0.05 0.18 -0.04 2.71 3.03 5a3hA1 ASP 117 HB3 0.10 -0.03 0.00 -0.04 2.70 2.73 5a3hA1 PHE 118 H 0.08 0.59 -0.10 -0.55 8.34 8.35 5a3hA1 PHE 118 HA -0.06 0.01 0.49 -0.75 4.62 4.30 5a3hA1 PHE 118 HB2 -0.14 -0.00 0.10 -0.04 3.15 3.06 5a3hA1 PHE 118 HB3 -0.66 0.08 0.16 -0.04 3.06 2.60 5a3hA1 PHE 118 HD2 -0.88 0.03 -0.06 -0.04 7.28 6.33 5a3hA1 PHE 118 HE2 -0.31 -0.01 -0.08 -0.04 7.38 6.94 5a3hA1 PHE 118 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 5a3hA1 PHE 119 H -0.05 0.79 -0.01 -0.55 8.34 8.52 5a3hA1 PHE 119 HA -0.25 -0.01 0.63 -0.75 4.62 4.24 5a3hA1 PHE 119 HB2 -0.19 0.14 0.13 -0.04 3.15 3.19 5a3hA1 PHE 119 HB3 -0.22 0.01 0.01 -0.04 3.06 2.82 5a3hA1 PHE 119 HD2 -0.14 0.07 0.01 -0.04 7.28 7.18 5a3hA1 PHE 119 HE2 0.06 0.01 0.01 -0.04 7.38 7.42 5a3hA1 PHE 119 HZ 0.37 0.07 -0.12 -0.04 7.32 7.59 5a3hA1 ASP 120 H -0.02 0.54 -0.26 -0.55 8.40 8.11 5a3hA1 ASP 120 HA -0.04 0.10 0.35 -0.75 4.63 4.28 5a3hA1 ASP 120 HB2 -0.03 0.00 0.11 -0.04 2.71 2.75 5a3hA1 ASP 120 HB3 -0.02 0.00 0.21 -0.04 2.70 2.84 5a3hA1 GLU 121 H -0.09 0.47 -0.15 -0.55 8.60 8.29 5a3hA1 GLU 121 HA -0.06 0.02 0.33 -0.75 4.29 3.83 5a3hA1 GLU 121 HB2 -0.03 0.03 0.15 -0.04 2.09 2.20 5a3hA1 GLU 121 HB3 -0.15 0.08 0.21 -0.04 1.99 2.09 5a3hA1 GLU 121 HG2 -0.08 -0.02 -0.17 -0.04 2.34 2.03 5a3hA1 GLU 121 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 5a3hA1 MET 122 H -0.29 0.55 -0.10 -0.55 8.47 8.09 5a3hA1 MET 122 HA -0.04 0.00 0.32 -0.75 4.52 4.05 5a3hA1 MET 122 HB2 -0.06 0.05 0.07 -0.04 2.15 2.17 5a3hA1 MET 122 HB3 0.14 -0.03 -0.05 -0.04 2.03 2.06 5a3hA1 MET 122 HG2 -1.20 0.21 0.05 -0.04 2.63 1.65 5a3hA1 MET 122 HG3 -0.83 -0.08 -0.05 -0.04 2.56 1.56 5a3hA1 MET 122 HE3 -0.15 0.02 -0.09 -0.04 2.10 1.84 5a3hA1 SER 123 H 0.03 0.60 -0.17 -0.55 8.46 8.38 5a3hA1 SER 123 HA 0.30 0.01 0.48 -0.75 4.49 4.52 5a3hA1 SER 123 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 5a3hA1 SER 123 HB3 -0.18 -0.08 0.10 -0.04 3.93 3.72 5a3hA1 GLU 124 H -0.02 0.55 -0.20 -0.55 8.60 8.38 5a3hA1 GLU 124 HA -0.01 0.08 0.47 -0.75 4.29 4.08 5a3hA1 GLU 124 HB2 -0.03 0.10 0.12 -0.04 2.09 2.23 5a3hA1 GLU 124 HB3 -0.06 0.04 0.15 -0.04 1.99 2.08 5a3hA1 GLU 124 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 5a3hA1 GLU 124 HG3 -0.03 0.01 0.06 -0.04 2.34 2.35 5a3hA1 LEU 125 H -0.13 0.49 -0.10 -0.55 8.37 8.08 5a3hA1 LEU 125 HA -0.20 0.04 0.49 -0.75 4.35 3.92 5a3hA1 LEU 125 HB2 -0.58 0.07 0.19 -0.04 1.64 1.29 5a3hA1 LEU 125 HB3 -1.22 -0.07 -0.02 -0.04 1.64 0.29 5a3hA1 LEU 125 HG -0.18 0.10 0.07 -0.04 1.64 1.58 5a3hA1 LEU 125 HD13 -0.18 -0.04 -0.05 -0.04 0.93 0.62 5a3hA1 LEU 125 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.66 5a3hA1 TYR 126 H 0.03 0.56 -0.06 -0.55 8.29 8.26 5a3hA1 TYR 126 HA 0.33 0.17 0.86 -0.75 4.56 5.16 5a3hA1 TYR 126 HB2 0.08 0.11 0.01 -0.04 3.06 3.22 5a3hA1 TYR 126 HB3 0.06 -0.07 0.10 -0.04 2.98 3.02 5a3hA1 TYR 126 HD2 -0.07 0.07 -0.05 -0.04 7.15 7.06 5a3hA1 TYR 126 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 5a3hA1 GLY 127 H 0.15 0.42 -0.16 -0.55 8.43 8.28 5a3hA1 GLY 127 HA2 0.25 -0.06 0.40 -0.51 4.01 4.09 5a3hA1 GLY 127 HA3 0.13 0.31 0.38 -0.51 4.01 4.33 5a3hA1 ASP 128 H 0.10 0.08 -0.40 -0.55 8.40 7.63 5a3hA1 ASP 128 HA 0.01 0.24 0.92 -0.75 4.63 5.05 5a3hA1 ASP 128 HB2 -0.04 0.02 0.04 -0.04 2.71 2.69 5a3hA1 ASP 128 HB3 -0.17 -0.03 0.13 -0.04 2.70 2.59 5a3hA1 TYR 129 H 0.25 0.55 -0.18 -0.55 8.29 8.36 5a3hA1 TYR 129 HA 0.05 0.21 0.95 -0.75 4.56 5.01 5a3hA1 TYR 129 HB2 0.09 0.11 0.13 -0.04 3.06 3.35 5a3hA1 TYR 129 HB3 0.04 -0.14 0.05 -0.04 2.98 2.88 5a3hA1 TYR 129 HD2 0.10 -0.00 0.02 -0.04 7.15 7.23 5a3hA1 TYR 129 HE2 0.08 0.05 0.01 -0.04 6.85 6.94 5a3hA1 PRO 130 HA 0.14 0.15 0.47 -0.51 4.44 4.69 5a3hA1 PRO 130 HB2 0.18 0.18 -0.24 -0.04 2.28 2.36 5a3hA1 PRO 130 HB3 0.11 -0.01 -0.08 -0.04 2.02 2.00 5a3hA1 PRO 130 HG2 0.07 0.04 -0.04 -0.04 2.03 2.05 5a3hA1 PRO 130 HG3 0.07 0.04 -0.00 -0.04 2.03 2.10 5a3hA1 PRO 130 HD2 0.19 0.06 0.21 -0.04 3.68 4.10 5a3hA1 PRO 130 HD3 0.07 0.22 0.16 -0.04 3.65 4.06 5a3hA1 ASN 131 H 0.13 0.05 -0.26 -0.55 8.53 7.91 5a3hA1 ASN 131 HA 0.01 0.11 0.32 -0.75 4.76 4.45 5a3hA1 ASN 131 HB2 -0.04 -0.04 -0.10 -0.04 2.88 2.65 5a3hA1 ASN 131 HB3 -0.07 0.10 0.03 -0.04 2.79 2.80 5a3hA1 ASN 131 HD21 -0.08 -0.03 -0.00 -0.04 7.03 6.87 5a3hA1 ASN 131 HD22 -0.15 0.52 -0.10 -0.04 7.74 7.96 5a3hA1 VAL 132 H 0.07 0.20 -0.32 -0.55 8.24 7.64 5a3hA1 VAL 132 HA -0.08 0.12 0.61 -0.75 4.13 4.03 5a3hA1 VAL 132 HB -0.06 0.13 0.04 -0.04 2.12 2.19 5a3hA1 VAL 132 HG13 -0.60 -0.03 -0.26 -0.04 0.97 0.04 5a3hA1 VAL 132 HG23 -0.02 -0.03 -0.05 -0.04 0.95 0.80 5a3hA1 ILE 133 H -0.12 0.53 0.40 -0.55 8.25 8.51 5a3hA1 ILE 133 HA -0.09 0.33 0.83 -0.75 4.18 4.50 5a3hA1 ILE 133 HB -0.08 -0.10 0.05 -0.04 1.89 1.72 5a3hA1 ILE 133 HG12 -0.03 0.04 -0.12 -0.04 1.49 1.33 5a3hA1 ILE 133 HG13 0.03 0.10 -0.42 -0.04 1.21 0.87 5a3hA1 ILE 133 HG23 -0.16 -0.03 -0.30 -0.04 0.93 0.40 5a3hA1 ILE 133 HD13 -0.04 -0.03 -0.20 -0.04 0.88 0.56 5a3hA1 TYR 134 H 0.11 0.68 0.27 -0.55 8.29 8.80 5a3hA1 TYR 134 HA 0.19 0.07 0.85 -0.75 4.56 4.91 5a3hA1 TYR 134 HB2 -0.09 -0.00 0.14 -0.04 3.06 3.07 5a3hA1 TYR 134 HB3 -0.11 -0.06 -0.02 -0.04 2.98 2.75 5a3hA1 TYR 134 HD2 0.21 0.06 -0.11 -0.04 7.15 7.27 5a3hA1 TYR 134 HE2 0.10 0.00 -0.19 -0.04 6.85 6.73 5a3hA1 GLU 135 H 0.33 0.82 0.29 -0.55 8.60 9.48 5a3hA1 GLU 135 HA 0.10 0.34 0.95 -0.75 4.29 4.93 5a3hA1 GLU 135 HB2 0.07 0.05 -0.16 -0.04 2.09 2.01 5a3hA1 GLU 135 HB3 0.20 -0.04 0.05 -0.04 1.99 2.17 5a3hA1 GLU 135 HG2 0.19 -0.17 -0.23 -0.04 2.34 2.10 5a3hA1 GLU 135 HG3 0.13 0.07 -0.16 -0.04 2.34 2.33 5a3hA1 ILE 136 H 0.06 0.50 0.17 -0.55 8.25 8.43 5a3hA1 ILE 136 HA 0.24 0.08 0.44 -0.75 4.18 4.18 5a3hA1 ILE 136 HB -0.14 -0.03 0.08 -0.04 1.89 1.76 5a3hA1 ILE 136 HG12 0.02 0.18 0.11 -0.04 1.49 1.76 5a3hA1 ILE 136 HG13 0.23 -0.07 -0.13 -0.04 1.21 1.21 5a3hA1 ILE 136 HG23 -0.85 0.03 -0.10 -0.04 0.93 -0.03 5a3hA1 ILE 136 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.70 5a3hA1 ALA 137 H 0.23 0.13 -0.25 -0.55 8.40 7.96 5a3hA1 ALA 137 HA 0.34 0.11 0.49 -0.75 4.34 4.52 5a3hA1 ALA 137 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 5a3hA1 ASN 138 H 0.11 0.48 0.13 -0.55 8.53 8.70 5a3hA1 ASN 138 HA 0.09 0.03 0.20 -0.75 4.76 4.33 5a3hA1 ASN 138 HB2 -0.15 -0.02 -0.07 -0.04 2.88 2.59 5a3hA1 ASN 138 HB3 -0.34 -0.07 0.15 -0.04 2.79 2.48 5a3hA1 ASN 138 HD21 -0.57 -0.05 -0.17 -0.04 7.03 6.20 5a3hA1 ASN 138 HD22 -0.79 0.39 -0.09 -0.04 7.74 7.21 5a3hA1 GLU 139 H -0.11 0.15 -0.21 -0.55 8.60 7.88 5a3hA1 GLU 139 HA -0.03 0.22 0.80 -0.75 4.29 4.53 5a3hA1 GLU 139 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 5a3hA1 GLU 139 HB3 0.17 -0.08 -0.04 -0.04 1.99 2.00 5a3hA1 GLU 139 HG2 0.11 0.12 -0.31 -0.04 2.34 2.22 5a3hA1 GLU 139 HG3 0.16 -0.05 -0.51 -0.04 2.34 1.90 5a3hA1 PRO 140 HA -0.14 0.24 0.52 -0.51 4.44 4.55 5a3hA1 PRO 140 HB2 -0.03 -0.07 -0.22 -0.04 2.28 1.92 5a3hA1 PRO 140 HB3 -0.07 -0.02 0.00 -0.04 2.02 1.89 5a3hA1 PRO 140 HG2 0.08 0.06 -0.31 -0.04 2.03 1.82 5a3hA1 PRO 140 HG3 -0.02 -0.01 -0.08 -0.04 2.03 1.88 5a3hA1 PRO 140 HD2 -0.01 0.19 0.13 -0.04 3.68 3.94 5a3hA1 PRO 140 HD3 -0.00 0.38 -0.30 -0.04 3.65 3.69 5a3hA1 ASN 141 H -0.27 0.67 0.40 -0.55 8.53 8.78 5a3hA1 ASN 141 HA -0.58 -0.15 0.71 -0.75 4.76 3.99 5a3hA1 ASN 141 HB2 -2.39 -0.12 0.13 -0.04 2.88 0.46 5a3hA1 ASN 141 HB3 -1.61 0.11 -0.18 -0.04 2.79 1.07 5a3hA1 ASN 141 HD21 -0.13 0.33 -0.00 -0.04 7.03 7.19 5a3hA1 ASN 141 HD22 -0.35 0.46 -0.09 -0.04 7.74 7.72 5a3hA1 GLY 142 H -0.67 0.08 0.15 -0.55 8.43 7.44 5a3hA1 GLY 142 HA2 -0.22 0.03 0.42 -0.51 4.01 3.73 5a3hA1 GLY 142 HA3 -0.19 0.20 0.75 -0.51 4.01 4.26 5a3hA1 SER 143 H -0.07 0.18 0.15 -0.55 8.46 8.18 5a3hA1 SER 143 HA -0.05 0.11 0.38 -0.75 4.49 4.17 5a3hA1 SER 143 HB2 -0.03 -0.02 0.13 -0.04 3.95 4.00 5a3hA1 SER 143 HB3 -0.02 0.08 -0.05 -0.04 3.93 3.89 5a3hA1 ASP 144 H -0.06 0.04 -0.25 -0.55 8.40 7.58 5a3hA1 ASP 144 HA -0.04 0.18 0.66 -0.75 4.63 4.67 5a3hA1 ASP 144 HB2 -0.04 0.04 0.11 -0.04 2.71 2.77 5a3hA1 ASP 144 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 5a3hA1 VAL 145 H -0.08 0.42 -0.58 -0.55 8.24 7.45 5a3hA1 VAL 145 HA -0.06 0.13 0.82 -0.75 4.13 4.27 5a3hA1 VAL 145 HB -0.13 0.07 -0.04 -0.04 2.12 1.98 5a3hA1 VAL 145 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.80 5a3hA1 VAL 145 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.61 5a3hA1 THR 146 H -0.04 0.17 -0.02 -0.55 8.28 7.84 5a3hA1 THR 146 HA 0.01 0.31 1.10 -0.75 4.39 5.06 5a3hA1 THR 146 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 5a3hA1 THR 146 HG23 -0.05 0.05 -0.13 -0.04 1.22 1.06 5a3hA1 TRP 147 H 0.20 0.22 0.16 -0.55 7.97 8.00 5a3hA1 TRP 147 HA 0.01 0.05 0.47 -0.75 4.62 4.40 5a3hA1 TRP 147 HB2 0.03 -0.03 0.12 -0.04 3.23 3.31 5a3hA1 TRP 147 HB3 -0.01 -0.01 0.10 -0.04 3.23 3.27 5a3hA1 TRP 147 HD1 0.04 0.00 -0.18 -0.04 7.22 7.04 5a3hA1 TRP 147 HE1 0.03 0.74 0.10 -0.04 10.20 11.03 5a3hA1 TRP 147 HE3 0.07 -0.15 0.06 -0.04 7.59 7.53 5a3hA1 TRP 147 HZ2 0.20 0.08 0.02 -0.04 7.44 7.69 5a3hA1 TRP 147 HZ3 0.18 0.33 -0.02 -0.04 7.13 7.57 5a3hA1 TRP 147 HH2 0.41 0.04 -0.05 -0.04 7.19 7.55 5a3hA1 GLY 148 H 0.14 0.09 -0.03 -0.55 8.43 8.08 5a3hA1 GLY 148 HA2 -0.13 0.19 0.35 -0.51 4.01 3.92 5a3hA1 GLY 148 HA3 0.02 0.08 0.25 -0.51 4.01 3.86 5a3hA1 ASN 149 H -0.04 -0.09 -0.31 -0.55 8.53 7.54 5a3hA1 ASN 149 HA -0.06 0.28 0.73 -0.75 4.76 4.96 5a3hA1 ASN 149 HB2 -0.04 -0.13 0.02 -0.04 2.88 2.69 5a3hA1 ASN 149 HB3 -0.04 0.06 0.00 -0.04 2.79 2.78 5a3hA1 ASN 149 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 5a3hA1 ASN 149 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.63 5a3hA1 GLN 150 H -0.08 0.27 -0.05 -0.55 8.47 8.07 5a3hA1 GLN 150 HA -0.06 0.27 1.04 -0.75 4.36 4.86 5a3hA1 GLN 150 HB2 -0.06 0.00 0.19 -0.04 2.15 2.24 5a3hA1 GLN 150 HB3 -0.07 -0.07 -0.01 -0.04 2.02 1.83 5a3hA1 GLN 150 HG2 -0.06 -0.01 0.11 -0.04 2.40 2.40 5a3hA1 GLN 150 HG3 -0.05 0.05 0.01 -0.04 2.39 2.36 5a3hA1 GLN 150 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.81 5a3hA1 GLN 150 HE22 -0.04 0.05 -0.09 -0.04 7.69 7.57 5a3hA1 ILE 151 H -0.12 0.46 0.23 -0.55 8.25 8.27 5a3hA1 ILE 151 HA -0.07 0.02 0.34 -0.75 4.18 3.72 5a3hA1 ILE 151 HB -0.07 -0.03 0.13 -0.04 1.89 1.88 5a3hA1 ILE 151 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.30 5a3hA1 ILE 151 HG13 -0.00 -0.02 -0.19 -0.04 1.21 0.96 5a3hA1 ILE 151 HG23 0.12 0.06 -0.09 -0.04 0.93 0.97 5a3hA1 ILE 151 HD13 0.22 -0.00 -0.35 -0.04 0.88 0.71 5a3hA1 LYS 152 H -0.74 0.68 0.15 -0.55 8.42 7.96 5a3hA1 LYS 152 HA -0.79 0.02 0.39 -0.75 4.32 3.19 5a3hA1 LYS 152 HB2 -1.75 -0.03 0.05 -0.04 1.87 0.10 5a3hA1 LYS 152 HB3 -0.53 0.09 0.09 -0.04 1.79 1.41 5a3hA1 LYS 152 HG2 -0.22 -0.06 -0.11 -0.04 1.46 1.04 5a3hA1 LYS 152 HG3 -0.29 -0.04 0.00 -0.04 1.46 1.10 5a3hA1 LYS 152 HD2 0.08 0.15 -0.03 -0.04 1.69 1.85 5a3hA1 LYS 152 HD3 -0.12 -0.04 -0.04 -0.04 1.68 1.44 5a3hA1 LYS 152 HE2 0.02 -0.12 -0.09 -0.04 2.99 2.76 5a3hA1 LYS 152 HE3 0.19 0.14 -0.37 -0.04 2.99 2.90 5a3hA1 PRO 153 HA -0.11 0.08 0.27 -0.51 4.44 4.17 5a3hA1 PRO 153 HB2 -0.05 0.03 -0.11 -0.04 2.28 2.11 5a3hA1 PRO 153 HB3 -0.07 0.03 0.01 -0.04 2.02 1.95 5a3hA1 PRO 153 HG2 -0.09 0.21 -0.36 -0.04 2.03 1.75 5a3hA1 PRO 153 HG3 -0.10 0.11 -0.04 -0.04 2.03 1.95 5a3hA1 PRO 153 HD2 -0.22 -0.14 -0.77 -0.04 3.68 2.50 5a3hA1 PRO 153 HD3 -0.28 0.22 -0.05 -0.04 3.65 3.50 5a3hA1 TYR 154 H 0.02 0.42 -0.32 -0.55 8.29 7.86 5a3hA1 TYR 154 HA -0.07 0.01 0.47 -0.75 4.56 4.21 5a3hA1 TYR 154 HB2 -0.05 -0.04 0.05 -0.04 3.06 2.97 5a3hA1 TYR 154 HB3 -0.09 0.19 0.18 -0.04 2.98 3.21 5a3hA1 TYR 154 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.97 5a3hA1 TYR 154 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 5a3hA1 ALA 155 H -0.01 0.67 -0.04 -0.55 8.40 8.47 5a3hA1 ALA 155 HA -0.24 -0.06 0.44 -0.75 4.34 3.72 5a3hA1 ALA 155 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 5a3hA1 GLU 156 H -0.13 0.53 -0.24 -0.55 8.60 8.21 5a3hA1 GLU 156 HA -0.10 0.01 0.40 -0.75 4.29 3.85 5a3hA1 GLU 156 HB2 -0.09 0.06 0.07 -0.04 2.09 2.09 5a3hA1 GLU 156 HB3 -0.07 -0.03 0.10 -0.04 1.99 1.95 5a3hA1 GLU 156 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.21 5a3hA1 GLU 156 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 5a3hA1 GLU 157 H -0.20 0.35 -0.46 -0.55 8.60 7.75 5a3hA1 GLU 157 HA -0.11 0.15 0.91 -0.75 4.29 4.48 5a3hA1 GLU 157 HB2 -0.19 0.09 0.17 -0.04 2.09 2.11 5a3hA1 GLU 157 HB3 -0.13 -0.09 -0.03 -0.04 1.99 1.70 5a3hA1 GLU 157 HG2 -0.07 0.01 0.02 -0.04 2.34 2.26 5a3hA1 GLU 157 HG3 -0.07 0.15 -0.02 -0.04 2.34 2.36 5a3hA1 VAL 158 H -0.39 0.47 0.12 -0.55 8.24 7.89 5a3hA1 VAL 158 HA -0.24 0.08 0.67 -0.75 4.13 3.89 5a3hA1 VAL 158 HB -0.55 0.02 0.12 -0.04 2.12 1.68 5a3hA1 VAL 158 HG13 -0.41 -0.01 -0.09 -0.04 0.97 0.42 5a3hA1 VAL 158 HG23 -0.70 0.02 -0.02 -0.04 0.95 0.21 5a3hA1 ILE 159 H -0.22 0.63 0.10 -0.55 8.25 8.21 5a3hA1 ILE 159 HA -0.22 -0.01 0.27 -0.75 4.18 3.47 5a3hA1 ILE 159 HB -0.11 0.11 0.12 -0.04 1.89 1.97 5a3hA1 ILE 159 HG12 -0.14 0.00 0.00 -0.04 1.49 1.32 5a3hA1 ILE 159 HG13 -0.18 -0.07 0.10 -0.04 1.21 1.02 5a3hA1 ILE 159 HG23 -0.08 -0.00 -0.08 -0.04 0.93 0.72 5a3hA1 ILE 159 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.73 5a3hA1 PRO 160 HA -0.07 0.05 0.23 -0.51 4.44 4.13 5a3hA1 PRO 160 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.16 5a3hA1 PRO 160 HB3 -0.06 0.00 0.02 -0.04 2.02 1.94 5a3hA1 PRO 160 HG2 -0.08 0.21 0.01 -0.04 2.03 2.13 5a3hA1 PRO 160 HG3 -0.07 -0.01 0.01 -0.04 2.03 1.92 5a3hA1 PRO 160 HD2 -0.14 0.00 -0.86 -0.04 3.68 2.64 5a3hA1 PRO 160 HD3 -0.11 0.07 -0.03 -0.04 3.65 3.53 5a3hA1 ILE 161 H -0.12 0.30 -0.31 -0.55 8.25 7.56 5a3hA1 ILE 161 HA -0.07 0.01 0.45 -0.75 4.18 3.81 5a3hA1 ILE 161 HB -0.12 0.16 0.16 -0.04 1.89 2.05 5a3hA1 ILE 161 HG12 -0.10 0.23 0.14 -0.04 1.49 1.72 5a3hA1 ILE 161 HG13 -0.08 -0.12 0.09 -0.04 1.21 1.06 5a3hA1 ILE 161 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.76 5a3hA1 ILE 161 HD13 -0.05 -0.02 -0.00 -0.04 0.88 0.76 5a3hA1 ILE 162 H -0.19 0.41 -0.13 -0.55 8.25 7.79 5a3hA1 ILE 162 HA -0.20 0.03 0.36 -0.75 4.18 3.61 5a3hA1 ILE 162 HB -0.29 0.12 0.13 -0.04 1.89 1.80 5a3hA1 ILE 162 HG12 -0.47 -0.00 -0.02 -0.04 1.49 0.95 5a3hA1 ILE 162 HG13 -0.31 0.03 -0.03 -0.04 1.21 0.86 5a3hA1 ILE 162 HG23 -0.59 0.02 -0.12 -0.04 0.93 0.20 5a3hA1 ILE 162 HD13 -0.75 -0.03 -0.08 -0.04 0.88 -0.03 5a3hA1 ARG 163 H -0.12 0.59 -0.07 -0.55 8.46 8.31 5a3hA1 ARG 163 HA -0.05 0.30 0.17 -0.75 4.34 4.00 5a3hA1 ARG 163 HB2 -0.06 -0.01 0.03 -0.04 1.90 1.81 5a3hA1 ARG 163 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 5a3hA1 ARG 163 HG2 -0.09 0.04 0.00 -0.04 1.67 1.58 5a3hA1 ARG 163 HG3 -0.05 -0.12 -0.07 -0.04 1.67 1.38 5a3hA1 ARG 163 HD2 -0.02 0.09 0.04 -0.04 3.22 3.29 5a3hA1 ARG 163 HD3 -0.03 0.26 -0.02 -0.04 3.22 3.38 5a3hA1 ASN 164 H -0.06 0.40 -0.45 -0.55 8.53 7.87 5a3hA1 ASN 164 HA -0.03 -0.00 0.42 -0.75 4.76 4.40 5a3hA1 ASN 164 HB2 -0.04 0.09 0.12 -0.04 2.88 3.00 5a3hA1 ASN 164 HB3 -0.04 0.08 0.04 -0.04 2.79 2.83 5a3hA1 ASN 164 HD21 -0.02 -0.07 -0.00 -0.04 7.03 6.89 5a3hA1 ASN 164 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 5a3hA1 ASN 165 H -0.04 0.40 -0.34 -0.55 8.53 7.99 5a3hA1 ASN 165 HA -0.01 0.13 0.89 -0.75 4.76 5.01 5a3hA1 ASN 165 HB2 -0.02 0.04 -0.09 -0.04 2.88 2.77 5a3hA1 ASN 165 HB3 0.00 0.04 -0.22 -0.04 2.79 2.57 5a3hA1 ASN 165 HD21 -0.03 -0.11 0.02 -0.04 7.03 6.86 5a3hA1 ASN 165 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.66 5a3hA1 ASP 166 H -0.02 0.44 0.01 -0.55 8.40 8.28 5a3hA1 ASP 166 HA 0.05 0.20 0.76 -0.75 4.63 4.88 5a3hA1 ASP 166 HB2 0.13 0.02 -0.02 -0.04 2.71 2.80 5a3hA1 ASP 166 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 5a3hA1 PRO 167 HA -0.00 0.12 0.32 -0.51 4.44 4.37 5a3hA1 PRO 167 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.18 5a3hA1 PRO 167 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 5a3hA1 PRO 167 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 5a3hA1 PRO 167 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 5a3hA1 PRO 167 HD2 0.04 0.18 0.16 -0.04 3.68 4.01 5a3hA1 PRO 167 HD3 0.01 0.19 -0.14 -0.04 3.65 3.67 5a3hA1 ASN 168 H 0.06 -0.02 -0.19 -0.55 8.53 7.83 5a3hA1 ASN 168 HA 0.04 0.14 0.56 -0.75 4.76 4.74 5a3hA1 ASN 168 HB2 0.04 0.01 0.15 -0.04 2.88 3.03 5a3hA1 ASN 168 HB3 0.03 0.09 -0.12 -0.04 2.79 2.74 5a3hA1 ASN 168 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 5a3hA1 ASN 168 HD22 0.02 0.00 -0.11 -0.04 7.74 7.62 5a3hA1 ASN 169 H 0.12 -0.02 0.02 -0.55 8.53 8.11 5a3hA1 ASN 169 HA 0.09 0.11 0.61 -0.75 4.76 4.82 5a3hA1 ASN 169 HB2 0.28 -0.09 0.09 -0.04 2.88 3.11 5a3hA1 ASN 169 HB3 0.12 0.21 0.09 -0.04 2.79 3.16 5a3hA1 ASN 169 HD21 0.14 0.42 0.17 -0.04 7.03 7.72 5a3hA1 ASN 169 HD22 0.18 -0.12 0.07 -0.04 7.74 7.82 5a3hA1 ILE 170 H 0.06 0.13 0.17 -0.55 8.25 8.07 5a3hA1 ILE 170 HA 0.05 0.29 0.38 -0.75 4.18 4.13 5a3hA1 ILE 170 HB 0.01 -0.08 0.04 -0.04 1.89 1.82 5a3hA1 ILE 170 HG12 0.02 0.07 -0.02 -0.04 1.49 1.52 5a3hA1 ILE 170 HG13 0.01 -0.05 -0.12 -0.04 1.21 1.01 5a3hA1 ILE 170 HG23 0.02 -0.03 -0.39 -0.04 0.93 0.49 5a3hA1 ILE 170 HD13 0.03 0.01 -0.24 -0.04 0.88 0.64 5a3hA1 ILE 171 H 0.02 0.58 0.34 -0.55 8.25 8.64 5a3hA1 ILE 171 HA 0.09 0.17 0.98 -0.75 4.18 4.67 5a3hA1 ILE 171 HB -0.02 -0.01 0.13 -0.04 1.89 1.94 5a3hA1 ILE 171 HG12 0.02 -0.07 -0.06 -0.04 1.49 1.35 5a3hA1 ILE 171 HG13 0.08 0.25 -0.30 -0.04 1.21 1.20 5a3hA1 ILE 171 HG23 -0.08 -0.04 -0.14 -0.04 0.93 0.62 5a3hA1 ILE 171 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 5a3hA1 ILE 172 H 0.02 0.77 0.32 -0.55 8.25 8.81 5a3hA1 ILE 172 HA -0.02 0.23 0.83 -0.75 4.18 4.48 5a3hA1 ILE 172 HB -0.00 -0.10 0.07 -0.04 1.89 1.82 5a3hA1 ILE 172 HG12 -0.07 0.03 -0.23 -0.04 1.49 1.19 5a3hA1 ILE 172 HG13 -0.13 0.04 -0.32 -0.04 1.21 0.76 5a3hA1 ILE 172 HG23 0.08 -0.03 -0.31 -0.04 0.93 0.63 5a3hA1 ILE 172 HD13 -0.64 -0.01 -0.25 -0.04 0.88 -0.06 5a3hA1 VAL 173 H 0.01 0.79 0.35 -0.55 8.24 8.83 5a3hA1 VAL 173 HA 0.14 -0.04 0.92 -0.75 4.13 4.39 5a3hA1 VAL 173 HB 0.28 0.05 0.12 -0.04 2.12 2.53 5a3hA1 VAL 173 HG13 0.35 0.04 -0.08 -0.04 0.97 1.24 5a3hA1 VAL 173 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 5a3hA1 GLY 174 H 0.18 0.04 0.12 -0.55 8.43 8.22 5a3hA1 GLY 174 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 5a3hA1 GLY 174 HA3 0.10 0.32 0.35 -0.51 4.01 4.27 5a3hA1 THR 175 H 0.05 0.17 0.21 -0.55 8.28 8.16 5a3hA1 THR 175 HA 0.32 0.21 0.96 -0.75 4.39 5.13 5a3hA1 THR 175 HB 0.03 -0.10 -0.01 -0.04 4.32 4.20 5a3hA1 THR 175 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 5a3hA1 GLY 176 H 0.15 0.15 0.14 -0.55 8.43 8.33 5a3hA1 GLY 176 HA2 0.02 0.15 0.28 -0.51 4.01 3.95 5a3hA1 GLY 176 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 5a3hA1 THR 177 H -0.11 0.18 0.13 -0.55 8.28 7.93 5a3hA1 THR 177 HA -0.18 -0.07 0.42 -0.75 4.39 3.80 5a3hA1 THR 177 HB 0.14 0.04 0.06 -0.04 4.32 4.53 5a3hA1 THR 177 HG23 0.25 0.01 0.04 -0.04 1.22 1.48 5a3hA1 TRP 178 H -0.30 0.41 0.20 -0.55 7.97 7.73 5a3hA1 TRP 178 HA -0.03 0.12 0.17 -0.75 4.62 4.13 5a3hA1 TRP 178 HB2 0.02 0.12 -0.02 -0.04 3.23 3.31 5a3hA1 TRP 178 HB3 0.03 0.02 0.13 -0.04 3.23 3.37 5a3hA1 TRP 178 HD1 -0.05 0.05 -0.07 -0.04 7.22 7.11 5a3hA1 TRP 178 HE1 -0.03 -0.02 -0.09 -0.04 10.20 10.02 5a3hA1 TRP 178 HE3 0.02 0.12 -0.30 -0.04 7.59 7.38 5a3hA1 TRP 178 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 5a3hA1 TRP 178 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.07 5a3hA1 TRP 178 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 5a3hA1 SER 179 H 0.01 0.44 -0.20 -0.55 8.46 8.17 5a3hA1 SER 179 HA -0.01 -0.15 0.17 -0.75 4.49 3.74 5a3hA1 SER 179 HB2 -0.69 0.09 -0.12 -0.04 3.95 3.19 5a3hA1 SER 179 HB3 -0.43 0.01 -0.04 -0.04 3.93 3.43 5a3hA1 GLN 180 H 0.09 0.39 -0.29 -0.55 8.47 8.12 5a3hA1 GLN 180 HA 0.08 0.22 1.09 -0.75 4.36 5.00 5a3hA1 GLN 180 HB2 0.17 0.04 0.09 -0.04 2.15 2.41 5a3hA1 GLN 180 HB3 0.22 -0.13 0.10 -0.04 2.02 2.18 5a3hA1 GLN 180 HG2 -0.15 0.16 0.06 -0.04 2.40 2.43 5a3hA1 GLN 180 HG3 0.08 0.20 -0.20 -0.04 2.39 2.43 5a3hA1 GLN 180 HE21 0.19 -0.16 0.01 -0.04 6.97 6.97 5a3hA1 GLN 180 HE22 0.31 0.50 0.11 -0.04 7.69 8.57 5a3hA1 ASP 181 H 0.11 0.47 0.01 -0.55 8.40 8.45 5a3hA1 ASP 181 HA 0.13 0.11 0.40 -0.75 4.63 4.52 5a3hA1 ASP 181 HB2 0.13 0.08 -0.04 -0.04 2.71 2.84 5a3hA1 ASP 181 HB3 0.12 -0.16 0.22 -0.04 2.70 2.84 5a3hA1 VAL 182 H 0.15 0.64 0.12 -0.55 8.24 8.61 5a3hA1 VAL 182 HA -0.10 0.09 0.48 -0.75 4.13 3.84 5a3hA1 VAL 182 HB -0.01 0.05 -0.04 -0.04 2.12 2.08 5a3hA1 VAL 182 HG13 0.20 0.02 -0.20 -0.04 0.97 0.95 5a3hA1 VAL 182 HG23 0.05 0.06 -0.08 -0.04 0.95 0.93 5a3hA1 HIS 183 H 0.09 0.08 -0.11 -0.55 8.41 7.93 5a3hA1 HIS 183 HA 0.06 0.19 0.43 -0.75 4.63 4.55 5a3hA1 HIS 183 HB2 -0.16 0.04 0.10 -0.04 3.26 3.20 5a3hA1 HIS 183 HB3 -0.29 -0.12 0.05 -0.04 3.20 2.80 5a3hA1 HIS 183 HD2 -0.34 -0.02 -0.40 -0.04 6.97 6.17 5a3hA1 HIS 183 HE1 -0.90 0.02 -0.03 -0.04 7.75 6.80 5a3hA1 HIS 184 H -0.00 0.05 -0.20 -0.55 8.41 7.72 5a3hA1 HIS 184 HA 0.05 0.13 0.35 -0.75 4.63 4.40 5a3hA1 HIS 184 HB2 -0.03 -0.01 0.12 -0.04 3.26 3.31 5a3hA1 HIS 184 HB3 0.04 -0.03 0.00 -0.04 3.20 3.16 5a3hA1 HIS 184 HD2 0.06 0.08 0.00 -0.04 6.97 7.06 5a3hA1 HIS 184 HE1 -0.04 0.02 0.00 -0.04 7.75 7.68 5a3hA1 ALA 185 H -0.43 0.19 -0.24 -0.55 8.40 7.37 5a3hA1 ALA 185 HA -2.18 0.05 0.29 -0.75 4.34 1.75 5a3hA1 ALA 185 HB3 -1.51 0.01 0.07 -0.04 1.41 -0.06 5a3hA1 ALA 186 H -0.36 0.48 -0.28 -0.55 8.40 7.70 5a3hA1 ALA 186 HA -0.37 0.05 0.25 -0.75 4.34 3.52 5a3hA1 ALA 186 HB3 -0.19 0.02 0.11 -0.04 1.41 1.31 5a3hA1 ASP 187 H -0.10 0.27 -0.38 -0.55 8.40 7.64 5a3hA1 ASP 187 HA -0.01 0.15 0.72 -0.75 4.63 4.74 5a3hA1 ASP 187 HB2 0.09 0.01 0.07 -0.04 2.71 2.84 5a3hA1 ASP 187 HB3 0.09 -0.07 0.11 -0.04 2.70 2.79 5a3hA1 ASN 188 H -0.06 0.43 -0.57 -0.55 8.53 7.79 5a3hA1 ASN 188 HA 0.14 0.11 0.67 -0.75 4.76 4.92 5a3hA1 ASN 188 HB2 0.21 -0.01 -0.24 -0.04 2.88 2.80 5a3hA1 ASN 188 HB3 0.44 -0.05 0.05 -0.04 2.79 3.18 5a3hA1 ASN 188 HD21 0.13 -0.01 -0.00 -0.04 7.03 7.11 5a3hA1 ASN 188 HD22 0.34 -0.15 -0.03 -0.04 7.74 7.86 5a3hA1 GLN 189 H 0.08 0.16 -0.09 -0.55 8.47 8.07 5a3hA1 GLN 189 HA 0.22 0.02 0.50 -0.75 4.36 4.35 5a3hA1 GLN 189 HB2 0.10 -0.02 0.02 -0.04 2.15 2.22 5a3hA1 GLN 189 HB3 0.23 0.10 0.01 -0.04 2.02 2.32 5a3hA1 GLN 189 HG2 -0.13 -0.10 -0.02 -0.04 2.40 2.10 5a3hA1 GLN 189 HG3 -0.08 0.07 0.03 -0.04 2.39 2.36 5a3hA1 GLN 189 HE21 -0.03 0.31 -0.14 -0.04 6.97 7.07 5a3hA1 GLN 189 HE22 -0.08 0.38 0.14 -0.04 7.69 8.09 5a3hA1 LEU 190 H 0.53 0.07 0.12 -0.55 8.37 8.54 5a3hA1 LEU 190 HA 0.18 0.05 0.52 -0.75 4.35 4.34 5a3hA1 LEU 190 HB2 0.27 0.07 0.05 -0.04 1.64 1.98 5a3hA1 LEU 190 HB3 0.12 -0.11 -0.01 -0.04 1.64 1.59 5a3hA1 LEU 190 HG 0.48 0.02 0.03 -0.04 1.64 2.13 5a3hA1 LEU 190 HD13 0.24 -0.00 -0.02 -0.04 0.93 1.11 5a3hA1 LEU 190 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 5a3hA1 ALA 191 H 0.07 0.05 0.12 -0.55 8.40 8.09 5a3hA1 ALA 191 HA 0.06 0.17 0.36 -0.75 4.34 4.18 5a3hA1 ALA 191 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 5a3hA1 ASP 192 H 0.04 -0.06 -0.13 -0.55 8.40 7.70 5a3hA1 ASP 192 HA 0.01 0.11 0.36 -0.75 4.63 4.36 5a3hA1 ASP 192 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 5a3hA1 ASP 192 HB3 0.00 -0.05 -0.02 -0.04 2.70 2.59 5a3hA1 PRO 193 HA 0.03 0.15 0.41 -0.51 4.44 4.53 5a3hA1 PRO 193 HB2 0.02 0.05 0.12 -0.04 2.28 2.43 5a3hA1 PRO 193 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 5a3hA1 PRO 193 HG2 0.02 0.07 0.12 -0.04 2.03 2.19 5a3hA1 PRO 193 HG3 0.01 0.01 0.12 -0.04 2.03 2.14 5a3hA1 PRO 193 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 5a3hA1 PRO 193 HD3 0.02 0.19 0.24 -0.04 3.65 4.06 5a3hA1 ASN 194 H 0.01 0.06 -0.36 -0.55 8.53 7.70 5a3hA1 ASN 194 HA 0.02 0.19 0.90 -0.75 4.76 5.11 5a3hA1 ASN 194 HB2 0.02 0.01 0.03 -0.04 2.88 2.89 5a3hA1 ASN 194 HB3 0.03 0.03 0.04 -0.04 2.79 2.85 5a3hA1 ASN 194 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 5a3hA1 ASN 194 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 5a3hA1 VAL 195 H -0.01 0.34 -0.31 -0.55 8.24 7.70 5a3hA1 VAL 195 HA -0.06 0.27 0.96 -0.75 4.13 4.54 5a3hA1 VAL 195 HB -0.04 0.19 0.02 -0.04 2.12 2.24 5a3hA1 VAL 195 HG13 -0.34 -0.03 -0.16 -0.04 0.97 0.39 5a3hA1 VAL 195 HG23 -0.03 -0.05 -0.09 -0.04 0.95 0.74 5a3hA1 MET 196 H -0.13 0.60 0.38 -0.55 8.47 8.78 5a3hA1 MET 196 HA -0.12 0.26 0.69 -0.75 4.52 4.60 5a3hA1 MET 196 HB2 0.06 -0.12 -0.14 -0.04 2.15 1.92 5a3hA1 MET 196 HB3 0.14 -0.01 -0.27 -0.04 2.03 1.84 5a3hA1 MET 196 HG2 0.06 0.09 -0.32 -0.04 2.63 2.43 5a3hA1 MET 196 HG3 0.03 -0.02 -0.56 -0.04 2.56 1.98 5a3hA1 MET 196 HE3 0.15 -0.00 -0.27 -0.04 2.10 1.93 5a3hA1 TYR 197 H 0.11 0.79 0.33 -0.55 8.29 8.97 5a3hA1 TYR 197 HA 0.11 0.21 0.98 -0.75 4.56 5.10 5a3hA1 TYR 197 HB2 0.01 0.02 0.03 -0.04 3.06 3.08 5a3hA1 TYR 197 HB3 -0.04 -0.04 0.01 -0.04 2.98 2.87 5a3hA1 TYR 197 HD2 0.00 0.12 -0.03 -0.04 7.15 7.21 5a3hA1 TYR 197 HE2 0.26 -0.00 -0.03 -0.04 6.85 7.03 5a3hA1 ALA 198 H 0.18 0.49 0.11 -0.55 8.40 8.63 5a3hA1 ALA 198 HA 0.25 0.27 0.63 -0.75 4.34 4.73 5a3hA1 ALA 198 HB3 0.00 -0.07 -0.05 -0.04 1.41 1.25 5a3hA1 PHE 199 H 0.34 0.45 0.31 -0.55 8.34 8.88 5a3hA1 PHE 199 HA 0.04 0.32 0.83 -0.75 4.62 5.06 5a3hA1 PHE 199 HB2 0.13 -0.00 -0.09 -0.04 3.15 3.15 5a3hA1 PHE 199 HB3 0.17 -0.03 -0.01 -0.04 3.06 3.16 5a3hA1 PHE 199 HD2 0.10 -0.03 -0.08 -0.04 7.28 7.23 5a3hA1 PHE 199 HE2 -0.26 -0.07 -0.04 -0.04 7.38 6.97 5a3hA1 PHE 199 HZ 0.16 -0.15 -0.04 -0.04 7.32 7.25 5a3hA1 HIS 200 H -0.69 0.59 0.29 -0.55 8.41 8.05 5a3hA1 HIS 200 HA -0.39 0.29 1.05 -0.75 4.63 4.82 5a3hA1 HIS 200 HB2 -0.27 0.17 0.13 -0.04 3.26 3.25 5a3hA1 HIS 200 HB3 -0.40 -0.07 0.01 -0.04 3.20 2.69 5a3hA1 HIS 200 HD2 0.01 0.14 -0.37 -0.04 6.97 6.70 5a3hA1 HIS 200 HE1 -0.04 -0.06 -0.23 -0.04 7.75 7.37 5a3hA1 PHE 201 H -0.84 0.37 0.35 -0.55 8.34 7.66 5a3hA1 PHE 201 HA -0.73 0.15 0.66 -0.75 4.62 3.95 5a3hA1 PHE 201 HB2 -0.67 -0.04 0.06 -0.04 3.15 2.45 5a3hA1 PHE 201 HB3 -0.84 0.08 -0.13 -0.04 3.06 2.13 5a3hA1 PHE 201 HD2 -0.67 0.01 -0.34 -0.04 7.28 6.23 5a3hA1 PHE 201 HE2 -0.49 0.04 -0.13 -0.04 7.38 6.75 5a3hA1 PHE 201 HZ -1.44 0.05 -0.15 -0.04 7.32 5.74 5a3hA1 TYR 202 H -0.06 0.25 0.13 -0.55 8.29 8.06 5a3hA1 TYR 202 HA -0.01 0.12 0.87 -0.75 4.56 4.80 5a3hA1 TYR 202 HB2 -0.04 -0.14 -0.05 -0.04 3.06 2.78 5a3hA1 TYR 202 HB3 -0.03 0.18 -0.33 -0.04 2.98 2.76 5a3hA1 TYR 202 HD2 -0.13 -0.04 -0.11 -0.04 7.15 6.83 5a3hA1 TYR 202 HE2 -0.26 0.04 -0.16 -0.04 6.85 6.43 5a3hA1 ALA 203 H 0.31 0.63 0.18 -0.55 8.40 8.98 5a3hA1 ALA 203 HA 0.34 0.07 0.20 -0.75 4.34 4.20 5a3hA1 ALA 203 HB3 0.33 0.01 0.12 -0.04 1.41 1.83 5a3hA1 GLY 204 H 0.02 0.47 -0.51 -0.55 8.43 7.86 5a3hA1 GLY 204 HA2 -1.73 0.04 0.25 -0.51 4.01 2.05 5a3hA1 GLY 204 HA3 -0.67 -0.10 0.01 -0.51 4.01 2.75 5a3hA1 THR 205 H 0.05 0.52 -0.33 -0.55 8.28 7.97 5a3hA1 THR 205 HA -0.01 0.08 0.82 -0.75 4.39 4.53 5a3hA1 THR 205 HB 0.17 0.12 0.12 -0.04 4.32 4.69 5a3hA1 THR 205 HG23 0.10 0.03 -0.08 -0.04 1.22 1.22 5a3hA1 HIS 206 H 0.12 0.12 0.11 -0.55 8.41 8.22 5a3hA1 HIS 206 HA -0.01 0.06 0.54 -0.75 4.63 4.47 5a3hA1 HIS 206 HB2 -0.01 -0.01 0.20 -0.04 3.26 3.40 5a3hA1 HIS 206 HB3 -0.03 -0.04 0.10 -0.04 3.20 3.18 5a3hA1 HIS 206 HD2 -0.06 0.04 -0.12 -0.04 6.97 6.79 5a3hA1 HIS 206 HE1 -0.00 0.02 0.02 -0.04 7.75 7.75 5a3hA1 GLY 207 H -0.02 0.16 0.18 -0.55 8.43 8.21 5a3hA1 GLY 207 HA2 0.16 0.17 0.63 -0.51 4.01 4.46 5a3hA1 GLY 207 HA3 0.08 0.12 0.30 -0.51 4.01 4.01 5a3hA1 GLN 208 H -0.09 0.15 -0.11 -0.55 8.47 7.87 5a3hA1 GLN 208 HA -0.33 0.14 0.38 -0.75 4.36 3.80 5a3hA1 GLN 208 HB2 -0.15 0.01 0.09 -0.04 2.15 2.06 5a3hA1 GLN 208 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.96 5a3hA1 GLN 208 HG2 -0.10 0.01 -0.13 -0.04 2.40 2.15 5a3hA1 GLN 208 HG3 -0.16 0.04 0.05 -0.04 2.39 2.27 5a3hA1 GLN 208 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.88 5a3hA1 GLN 208 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.57 5a3hA1 ASN 209 H -0.04 0.12 -0.10 -0.55 8.53 7.97 5a3hA1 ASN 209 HA -0.06 0.15 0.53 -0.75 4.76 4.62 5a3hA1 ASN 209 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 5a3hA1 ASN 209 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 5a3hA1 ASN 209 HD21 -0.02 0.05 0.00 -0.04 7.03 7.02 5a3hA1 ASN 209 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 5a3hA1 LEU 210 H 0.03 0.06 -0.29 -0.55 8.37 7.61 5a3hA1 LEU 210 HA 0.12 0.06 0.51 -0.75 4.35 4.29 5a3hA1 LEU 210 HB2 0.40 0.06 0.11 -0.04 1.64 2.17 5a3hA1 LEU 210 HB3 0.64 0.08 0.03 -0.04 1.64 2.34 5a3hA1 LEU 210 HG 0.18 -0.10 0.03 -0.04 1.64 1.70 5a3hA1 LEU 210 HD13 0.29 0.01 0.01 -0.04 0.93 1.20 5a3hA1 LEU 210 HD23 0.30 0.02 0.04 -0.04 0.89 1.21 5a3hA1 ARG 211 H -0.39 0.53 -0.14 -0.55 8.46 7.90 5a3hA1 ARG 211 HA -0.79 0.07 0.50 -0.75 4.34 3.35 5a3hA1 ARG 211 HB2 -0.67 0.09 0.14 -0.04 1.90 1.41 5a3hA1 ARG 211 HB3 -0.93 0.03 -0.03 -0.04 1.80 0.82 5a3hA1 ARG 211 HG2 -2.69 0.02 0.00 -0.04 1.67 -1.04 5a3hA1 ARG 211 HG3 -2.26 0.03 0.02 -0.04 1.67 -0.59 5a3hA1 ARG 211 HD2 -0.90 0.04 -0.04 -0.04 3.22 2.28 5a3hA1 ARG 211 HD3 -1.43 0.01 -0.10 -0.04 3.22 1.66 5a3hA1 ASP 212 H -0.17 0.34 -0.17 -0.55 8.40 7.85 5a3hA1 ASP 212 HA -0.01 0.07 0.52 -0.75 4.63 4.45 5a3hA1 ASP 212 HB2 -0.05 0.05 0.20 -0.04 2.71 2.88 5a3hA1 ASP 212 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 5a3hA1 GLN 213 H -0.03 0.47 -0.24 -0.55 8.47 8.12 5a3hA1 GLN 213 HA 0.07 0.03 0.50 -0.75 4.36 4.21 5a3hA1 GLN 213 HB2 0.03 0.12 0.20 -0.04 2.15 2.46 5a3hA1 GLN 213 HB3 0.06 -0.13 0.07 -0.04 2.02 1.99 5a3hA1 GLN 213 HG2 0.02 0.18 0.04 -0.04 2.40 2.59 5a3hA1 GLN 213 HG3 0.04 -0.07 0.02 -0.04 2.39 2.34 5a3hA1 GLN 213 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.86 5a3hA1 GLN 213 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 5a3hA1 VAL 214 H -0.11 0.49 -0.10 -0.55 8.24 7.98 5a3hA1 VAL 214 HA -0.08 -0.01 0.37 -0.75 4.13 3.65 5a3hA1 VAL 214 HB 0.09 0.11 0.16 -0.04 2.12 2.44 5a3hA1 VAL 214 HG13 0.16 0.01 -0.13 -0.04 0.97 0.97 5a3hA1 VAL 214 HG23 -0.70 0.03 0.01 -0.04 0.95 0.25 5a3hA1 ASP 215 H 0.09 0.48 -0.22 -0.55 8.40 8.21 5a3hA1 ASP 215 HA 0.03 0.07 0.36 -0.75 4.63 4.35 5a3hA1 ASP 215 HB2 0.06 0.07 0.17 -0.04 2.71 2.97 5a3hA1 ASP 215 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 5a3hA1 TYR 216 H 0.12 0.41 -0.26 -0.55 8.29 8.00 5a3hA1 TYR 216 HA -0.07 0.02 0.35 -0.75 4.56 4.10 5a3hA1 TYR 216 HB2 -0.05 -0.02 0.10 -0.04 3.06 3.05 5a3hA1 TYR 216 HB3 -0.09 0.09 0.17 -0.04 2.98 3.11 5a3hA1 TYR 216 HD2 -0.26 -0.01 -0.13 -0.04 7.15 6.71 5a3hA1 TYR 216 HE2 -0.40 0.03 -0.05 -0.04 6.85 6.39 5a3hA1 ALA 217 H 0.05 0.45 -0.15 -0.55 8.40 8.21 5a3hA1 ALA 217 HA -0.19 -0.01 0.46 -0.75 4.34 3.84 5a3hA1 ALA 217 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 5a3hA1 LEU 218 H -0.05 0.59 -0.11 -0.55 8.37 8.26 5a3hA1 LEU 218 HA -0.04 0.27 0.43 -0.75 4.35 4.27 5a3hA1 LEU 218 HB2 -0.05 0.00 0.13 -0.04 1.64 1.69 5a3hA1 LEU 218 HB3 -0.05 0.01 0.04 -0.04 1.64 1.60 5a3hA1 LEU 218 HG 0.00 0.04 0.03 -0.04 1.64 1.67 5a3hA1 LEU 218 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 5a3hA1 LEU 218 HD23 0.01 0.06 0.09 -0.04 0.89 1.01 5a3hA1 ASP 219 H -0.16 0.50 -0.21 -0.55 8.40 7.99 5a3hA1 ASP 219 HA -0.11 0.03 0.50 -0.75 4.63 4.29 5a3hA1 ASP 219 HB2 -0.30 0.11 0.16 -0.04 2.71 2.65 5a3hA1 ASP 219 HB3 -0.18 -0.10 0.09 -0.04 2.70 2.47 5a3hA1 GLN 220 H -0.28 0.40 -0.37 -0.55 8.47 7.67 5a3hA1 GLN 220 HA -0.18 0.06 0.72 -0.75 4.36 4.20 5a3hA1 GLN 220 HB2 -0.21 0.02 0.11 -0.04 2.15 2.03 5a3hA1 GLN 220 HB3 -0.17 0.02 0.16 -0.04 2.02 1.99 5a3hA1 GLN 220 HG2 -0.75 0.25 0.04 -0.04 2.40 1.90 5a3hA1 GLN 220 HG3 -0.41 -0.12 -0.13 -0.04 2.39 1.69 5a3hA1 GLN 220 HE21 -0.53 -0.08 -0.12 -0.04 6.97 6.20 5a3hA1 GLN 220 HE22 -1.33 0.30 -0.01 -0.04 7.69 6.60 5a3hA1 GLY 221 H -0.09 0.50 -0.37 -0.55 8.43 7.92 5a3hA1 GLY 221 HA2 -0.03 0.09 0.25 -0.51 4.01 3.81 5a3hA1 GLY 221 HA3 -0.02 -0.01 0.50 -0.51 4.01 3.96 5a3hA1 ALA 222 H -0.05 0.27 -0.17 -0.55 8.40 7.89 5a3hA1 ALA 222 HA 0.15 0.06 0.62 -0.75 4.34 4.42 5a3hA1 ALA 222 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 5a3hA1 ALA 223 H 0.17 0.13 0.19 -0.55 8.40 8.35 5a3hA1 ALA 223 HA 0.07 0.42 0.76 -0.75 4.34 4.84 5a3hA1 ALA 223 HB3 0.06 -0.01 -0.04 -0.04 1.41 1.38 5a3hA1 ILE 224 H 0.09 0.33 0.20 -0.55 8.25 8.33 5a3hA1 ILE 224 HA 0.22 0.22 1.02 -0.75 4.18 4.88 5a3hA1 ILE 224 HB 0.12 0.04 0.07 -0.04 1.89 2.07 5a3hA1 ILE 224 HG12 0.09 0.16 -0.34 -0.04 1.49 1.36 5a3hA1 ILE 224 HG13 0.07 -0.05 -0.11 -0.04 1.21 1.08 5a3hA1 ILE 224 HG23 0.24 -0.02 -0.26 -0.04 0.93 0.84 5a3hA1 ILE 224 HD13 0.16 0.00 -0.24 -0.04 0.88 0.76 5a3hA1 PHE 225 H 0.32 0.61 0.16 -0.55 8.34 8.88 5a3hA1 PHE 225 HA 0.16 0.24 0.88 -0.75 4.62 5.14 5a3hA1 PHE 225 HB2 0.09 0.03 -0.19 -0.04 3.15 3.04 5a3hA1 PHE 225 HB3 0.14 -0.12 -0.09 -0.04 3.06 2.95 5a3hA1 PHE 225 HD2 0.12 -0.03 -0.50 -0.04 7.28 6.84 5a3hA1 PHE 225 HE2 0.08 0.01 -0.36 -0.04 7.38 7.07 5a3hA1 PHE 225 HZ 0.05 -0.01 -0.32 -0.04 7.32 6.99 5a3hA1 VAL 226 H 0.12 0.66 0.11 -0.55 8.24 8.58 5a3hA1 VAL 226 HA 0.41 0.38 0.85 -0.75 4.13 5.01 5a3hA1 VAL 226 HB 0.35 0.10 0.20 -0.04 2.12 2.73 5a3hA1 VAL 226 HG13 0.22 -0.00 -0.06 -0.04 0.97 1.09 5a3hA1 VAL 226 HG23 0.37 0.00 -0.08 -0.04 0.95 1.20 5a3hA1 SER 227 H 0.50 0.30 0.00 -0.55 8.46 8.72 5a3hA1 SER 227 HA 0.53 0.06 0.14 -0.75 4.49 4.47 5a3hA1 SER 227 HB2 0.17 -0.05 -0.04 -0.04 3.95 3.98 5a3hA1 SER 227 HB3 0.22 0.02 -0.15 -0.04 3.93 3.99 5a3hA1 GLU 228 H 0.07 0.22 -0.39 -0.55 8.60 7.96 5a3hA1 GLU 228 HA -0.04 0.22 0.65 -0.75 4.29 4.36 5a3hA1 GLU 228 HB2 -0.42 0.03 -0.33 -0.04 2.09 1.33 5a3hA1 GLU 228 HB3 -1.65 -0.03 -0.08 -0.04 1.99 0.19 5a3hA1 GLU 228 HG2 -0.21 0.04 -0.13 -0.04 2.34 1.99 5a3hA1 GLU 228 HG3 -0.20 -0.02 -0.08 -0.04 2.34 2.00 5a3hA1 TRP 229 H -0.31 0.37 0.35 -0.55 7.97 7.83 5a3hA1 TRP 229 HA -0.87 0.27 0.70 -0.75 4.62 3.96 5a3hA1 TRP 229 HB2 -2.37 0.00 0.12 -0.04 3.23 0.94 5a3hA1 TRP 229 HB3 -1.08 0.06 -0.07 -0.04 3.23 2.09 5a3hA1 TRP 229 HD1 -0.07 0.09 -0.26 -0.04 7.22 6.93 5a3hA1 TRP 229 HE1 -0.73 0.04 -0.29 -0.04 10.20 9.17 5a3hA1 TRP 229 HE3 -0.39 0.09 -0.29 -0.04 7.59 6.96 5a3hA1 TRP 229 HZ2 -1.04 0.08 -0.12 -0.04 7.44 6.32 5a3hA1 TRP 229 HZ3 0.08 -0.09 -0.25 -0.04 7.13 6.83 5a3hA1 TRP 229 HH2 0.16 0.00 -0.13 -0.04 7.19 7.18 5a3hA1 GLY 230 H -0.21 0.48 0.42 -0.55 8.43 8.57 5a3hA1 GLY 230 HA2 -0.37 0.27 1.01 -0.51 4.01 4.41 5a3hA1 GLY 230 HA3 0.05 0.01 0.37 -0.51 4.01 3.93 5a3hA1 THR 231 H -0.02 0.31 0.21 -0.55 8.28 8.22 5a3hA1 THR 231 HA 0.33 0.13 0.73 -0.75 4.39 4.82 5a3hA1 THR 231 HB 0.06 -0.12 0.07 -0.04 4.32 4.29 5a3hA1 THR 231 HG23 0.17 0.04 0.01 -0.04 1.22 1.41 5a3hA1 SER 232 H 0.16 0.03 -0.24 -0.55 8.46 7.86 5a3hA1 SER 232 HA 0.34 0.40 0.60 -0.75 4.49 5.08 5a3hA1 SER 232 HB2 0.11 -0.08 -0.19 -0.04 3.95 3.74 5a3hA1 SER 232 HB3 0.10 -0.02 -0.23 -0.04 3.93 3.74 5a3hA1 ALA 233 H 0.15 0.38 0.00 -0.55 8.40 8.39 5a3hA1 ALA 233 HA -0.04 0.08 0.54 -0.75 4.34 4.17 5a3hA1 ALA 233 HB3 -0.01 0.07 0.14 -0.04 1.41 1.57 5a3hA1 ALA 234 H -0.22 0.20 0.08 -0.55 8.40 7.92 5a3hA1 ALA 234 HA -1.71 0.13 0.23 -0.75 4.34 2.23 5a3hA1 ALA 234 HB3 -0.46 0.03 0.05 -0.04 1.41 0.99 5a3hA1 THR 235 H -0.24 0.02 -0.36 -0.55 8.28 7.15 5a3hA1 THR 235 HA -0.25 0.17 0.46 -0.75 4.39 4.02 5a3hA1 THR 235 HB -0.09 0.04 0.04 -0.04 4.32 4.28 5a3hA1 THR 235 HG23 -0.14 0.01 -0.03 -0.04 1.22 1.02 5a3hA1 GLY 236 H -0.18 0.56 -0.38 -0.55 8.43 7.89 5a3hA1 GLY 236 HA2 0.03 0.05 0.21 -0.51 4.01 3.78 5a3hA1 GLY 236 HA3 0.06 0.17 0.64 -0.51 4.01 4.37 5a3hA1 ASP 237 H -0.03 0.07 -0.25 -0.55 8.40 7.65 5a3hA1 ASP 237 HA 0.03 -0.08 0.86 -0.75 4.63 4.68 5a3hA1 ASP 237 HB2 0.01 0.12 -0.26 -0.04 2.71 2.53 5a3hA1 ASP 237 HB3 -0.00 0.07 -0.06 -0.04 2.70 2.67 5a3hA1 GLY 238 H 0.02 0.13 0.19 -0.55 8.43 8.22 5a3hA1 GLY 238 HA2 0.03 0.08 0.32 -0.51 4.01 3.94 5a3hA1 GLY 238 HA3 0.08 0.12 0.61 -0.51 4.01 4.31 5a3hA1 GLY 239 H 0.00 -0.08 0.02 -0.55 8.43 7.82 5a3hA1 GLY 239 HA2 -0.15 0.03 0.33 -0.51 4.01 3.71 5a3hA1 GLY 239 HA3 -0.28 0.29 0.83 -0.51 4.01 4.34 5a3hA1 VAL 240 H -0.32 0.22 0.13 -0.55 8.24 7.71 5a3hA1 VAL 240 HA -0.01 0.25 0.69 -0.75 4.13 4.30 5a3hA1 VAL 240 HB -0.13 -0.01 0.13 -0.04 2.12 2.08 5a3hA1 VAL 240 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 5a3hA1 VAL 240 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.71 5a3hA1 PHE 241 H 0.23 0.79 0.13 -0.55 8.34 8.94 5a3hA1 PHE 241 HA -0.01 0.14 0.85 -0.75 4.62 4.84 5a3hA1 PHE 241 HB2 0.08 -0.00 -0.12 -0.04 3.15 3.07 5a3hA1 PHE 241 HB3 0.04 -0.04 0.02 -0.04 3.06 3.04 5a3hA1 PHE 241 HD2 0.05 0.07 -0.16 -0.04 7.28 7.20 5a3hA1 PHE 241 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.16 5a3hA1 PHE 241 HZ 0.02 0.10 0.00 -0.04 7.32 7.41 5a3hA1 LEU 242 H -0.08 0.26 -0.09 -0.55 8.37 7.92 5a3hA1 LEU 242 HA -0.29 0.08 0.44 -0.75 4.35 3.82 5a3hA1 LEU 242 HB2 -0.13 0.03 0.04 -0.04 1.64 1.54 5a3hA1 LEU 242 HB3 -0.37 0.08 0.04 -0.04 1.64 1.35 5a3hA1 LEU 242 HG -0.16 -0.06 -0.08 -0.04 1.64 1.29 5a3hA1 LEU 242 HD13 -0.08 0.04 -0.02 -0.04 0.93 0.83 5a3hA1 LEU 242 HD23 -0.60 0.00 -0.10 -0.04 0.89 0.14 5a3hA1 ASP 243 H 0.01 0.09 -0.13 -0.55 8.40 7.82 5a3hA1 ASP 243 HA 0.01 0.16 0.55 -0.75 4.63 4.59 5a3hA1 ASP 243 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 5a3hA1 ASP 243 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.70 5a3hA1 GLU 244 H 0.07 0.12 -0.13 -0.55 8.60 8.12 5a3hA1 GLU 244 HA -0.02 0.04 0.46 -0.75 4.29 4.02 5a3hA1 GLU 244 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 5a3hA1 GLU 244 HB3 0.15 0.16 0.17 -0.04 1.99 2.43 5a3hA1 GLU 244 HG2 0.15 0.32 0.07 -0.04 2.34 2.83 5a3hA1 GLU 244 HG3 0.27 -0.05 -0.05 -0.04 2.34 2.47 5a3hA1 ALA 245 H 0.10 0.45 -0.13 -0.55 8.40 8.28 5a3hA1 ALA 245 HA 0.28 0.02 0.34 -0.75 4.34 4.23 5a3hA1 ALA 245 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 5a3hA1 GLN 246 H 0.07 0.51 -0.24 -0.55 8.47 8.27 5a3hA1 GLN 246 HA 0.29 0.04 0.38 -0.75 4.36 4.31 5a3hA1 GLN 246 HB2 0.23 0.04 0.14 -0.04 2.15 2.52 5a3hA1 GLN 246 HB3 0.09 0.09 0.13 -0.04 2.02 2.28 5a3hA1 GLN 246 HG2 0.11 -0.01 -0.01 -0.04 2.40 2.46 5a3hA1 GLN 246 HG3 0.09 -0.03 -0.08 -0.04 2.39 2.33 5a3hA1 GLN 246 HE21 0.08 0.08 -0.02 -0.04 6.97 7.07 5a3hA1 GLN 246 HE22 0.08 -0.05 0.03 -0.04 7.69 7.71 5a3hA1 VAL 247 H 0.01 0.36 -0.20 -0.55 8.24 7.87 5a3hA1 VAL 247 HA -0.06 0.05 0.50 -0.75 4.13 3.86 5a3hA1 VAL 247 HB -0.19 0.08 0.17 -0.04 2.12 2.14 5a3hA1 VAL 247 HG13 -0.33 -0.02 -0.12 -0.04 0.97 0.46 5a3hA1 VAL 247 HG23 -0.08 0.04 0.03 -0.04 0.95 0.89 5a3hA1 TRP 248 H 0.02 0.53 -0.10 -0.55 7.97 7.88 5a3hA1 TRP 248 HA -0.29 0.00 0.54 -0.75 4.62 4.11 5a3hA1 TRP 248 HB2 -0.42 0.12 0.14 -0.04 3.23 3.03 5a3hA1 TRP 248 HB3 -0.82 0.00 -0.08 -0.04 3.23 2.29 5a3hA1 TRP 248 HD1 -0.29 0.04 -0.14 -0.04 7.22 6.79 5a3hA1 TRP 248 HE1 -0.23 0.01 -0.07 -0.04 10.20 9.87 5a3hA1 TRP 248 HE3 -0.48 0.02 -0.01 -0.04 7.59 7.08 5a3hA1 TRP 248 HZ2 -0.09 -0.08 -0.03 -0.04 7.44 7.21 5a3hA1 TRP 248 HZ3 -0.42 0.06 -0.10 -0.04 7.13 6.64 5a3hA1 TRP 248 HH2 -0.29 0.01 -0.34 -0.04 7.19 6.53 5a3hA1 ILE 249 H 0.04 0.60 -0.10 -0.55 8.25 8.24 5a3hA1 ILE 249 HA -0.12 0.03 0.35 -0.75 4.18 3.68 5a3hA1 ILE 249 HB 0.09 0.06 0.17 -0.04 1.89 2.18 5a3hA1 ILE 249 HG12 -0.09 0.14 -0.03 -0.04 1.49 1.48 5a3hA1 ILE 249 HG13 0.13 -0.05 -0.09 -0.04 1.21 1.16 5a3hA1 ILE 249 HG23 0.11 0.01 -0.16 -0.04 0.93 0.84 5a3hA1 ILE 249 HD13 -0.44 -0.00 -0.08 -0.04 0.88 0.31 5a3hA1 ASP 250 H 0.05 0.54 -0.14 -0.55 8.40 8.31 5a3hA1 ASP 250 HA 0.05 0.05 0.44 -0.75 4.63 4.41 5a3hA1 ASP 250 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 5a3hA1 ASP 250 HB3 0.02 -0.04 0.03 -0.04 2.70 2.66 5a3hA1 PHE 251 H 0.12 0.47 -0.21 -0.55 8.34 8.17 5a3hA1 PHE 251 HA -0.08 0.00 0.42 -0.75 4.62 4.22 5a3hA1 PHE 251 HB2 -0.26 -0.03 0.10 -0.04 3.15 2.93 5a3hA1 PHE 251 HB3 -0.14 0.07 0.19 -0.04 3.06 3.14 5a3hA1 PHE 251 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 5a3hA1 PHE 251 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.25 5a3hA1 PHE 251 HZ -0.08 -0.00 -0.01 -0.04 7.32 7.18 5a3hA1 MET 252 H 0.21 0.61 -0.17 -0.55 8.47 8.57 5a3hA1 MET 252 HA 0.03 -0.01 0.36 -0.75 4.52 4.14 5a3hA1 MET 252 HB2 0.18 0.10 0.12 -0.04 2.15 2.51 5a3hA1 MET 252 HB3 0.28 0.14 0.03 -0.04 2.03 2.44 5a3hA1 MET 252 HG2 0.35 -0.06 -0.05 -0.04 2.63 2.83 5a3hA1 MET 252 HG3 0.34 0.11 0.01 -0.04 2.56 2.98 5a3hA1 MET 252 HE3 -0.94 -0.02 -0.21 -0.04 2.10 0.88 5a3hA1 ASP 253 H 0.08 0.49 -0.17 -0.55 8.40 8.26 5a3hA1 ASP 253 HA 0.04 0.05 0.39 -0.75 4.63 4.36 5a3hA1 ASP 253 HB2 0.04 0.06 0.19 -0.04 2.71 2.97 5a3hA1 ASP 253 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 5a3hA1 GLU 254 H -0.07 0.51 -0.11 -0.55 8.60 8.39 5a3hA1 GLU 254 HA -0.07 0.00 0.38 -0.75 4.29 3.85 5a3hA1 GLU 254 HB2 -0.20 0.10 0.13 -0.04 2.09 2.08 5a3hA1 GLU 254 HB3 -0.12 -0.07 0.02 -0.04 1.99 1.79 5a3hA1 GLU 254 HG2 -0.04 0.00 0.07 -0.04 2.34 2.33 5a3hA1 GLU 254 HG3 -0.05 -0.05 -0.02 -0.04 2.34 2.17 5a3hA1 ARG 255 H -0.24 0.40 -0.30 -0.55 8.46 7.77 5a3hA1 ARG 255 HA -0.17 0.12 0.79 -0.75 4.34 4.34 5a3hA1 ARG 255 HB2 -0.42 0.06 0.06 -0.04 1.90 1.55 5a3hA1 ARG 255 HB3 -0.21 -0.02 0.07 -0.04 1.80 1.60 5a3hA1 ARG 255 HG2 -0.65 -0.11 -0.05 -0.04 1.67 0.82 5a3hA1 ARG 255 HG3 -0.29 0.01 -0.00 -0.04 1.67 1.34 5a3hA1 ARG 255 HD2 -0.41 -0.04 -0.27 -0.04 3.22 2.45 5a3hA1 ARG 255 HD3 -1.31 0.18 0.01 -0.04 3.22 2.06 5a3hA1 ASN 256 H -0.07 0.31 -0.39 -0.55 8.53 7.84 5a3hA1 ASN 256 HA -0.04 0.02 0.30 -0.75 4.76 4.29 5a3hA1 ASN 256 HB2 -0.05 -0.02 -0.24 -0.04 2.88 2.53 5a3hA1 ASN 256 HB3 -0.05 0.04 0.18 -0.04 2.79 2.93 5a3hA1 ASN 256 HD21 -0.04 -0.06 -0.15 -0.04 7.03 6.75 5a3hA1 ASN 256 HD22 -0.04 0.06 -0.03 -0.04 7.74 7.69 5a3hA1 LEU 257 H 0.00 0.49 -0.01 -0.55 8.37 8.31 5a3hA1 LEU 257 HA -0.03 0.18 0.96 -0.75 4.35 4.71 5a3hA1 LEU 257 HB2 0.14 -0.12 0.08 -0.04 1.64 1.69 5a3hA1 LEU 257 HB3 0.11 -0.03 0.02 -0.04 1.64 1.70 5a3hA1 LEU 257 HG -0.05 0.03 -0.20 -0.04 1.64 1.38 5a3hA1 LEU 257 HD13 0.17 -0.05 -0.09 -0.04 0.93 0.92 5a3hA1 LEU 257 HD23 0.03 0.05 -0.01 -0.04 0.89 0.92 5a3hA1 SER 258 H -0.23 0.17 0.26 -0.55 8.46 8.11 5a3hA1 SER 258 HA -0.27 0.27 0.65 -0.75 4.49 4.39 5a3hA1 SER 258 HB2 -1.15 -0.04 0.12 -0.04 3.95 2.84 5a3hA1 SER 258 HB3 -0.90 -0.02 -0.00 -0.04 3.93 2.97 5a3hA1 TRP 259 H -0.26 0.69 0.25 -0.55 7.97 8.10 5a3hA1 TRP 259 HA 0.14 0.24 0.57 -0.75 4.62 4.82 5a3hA1 TRP 259 HB2 0.45 -0.06 -0.06 -0.04 3.23 3.51 5a3hA1 TRP 259 HB3 0.10 0.07 -0.28 -0.04 3.23 3.08 5a3hA1 TRP 259 HD1 0.02 0.19 -0.18 -0.04 7.22 7.20 5a3hA1 TRP 259 HE1 0.05 0.04 -0.08 -0.04 10.20 10.17 5a3hA1 TRP 259 HE3 0.56 -0.04 -0.52 -0.04 7.59 7.55 5a3hA1 TRP 259 HZ2 0.15 0.05 -0.14 -0.04 7.44 7.46 5a3hA1 TRP 259 HZ3 0.36 0.01 -0.04 -0.04 7.13 7.42 5a3hA1 TRP 259 HH2 0.30 0.05 -0.09 -0.04 7.19 7.41 5a3hA1 ALA 260 H 0.67 0.56 0.05 -0.55 8.40 9.14 5a3hA1 ALA 260 HA 0.45 0.18 0.64 -0.75 4.34 4.86 5a3hA1 ALA 260 HB3 0.23 0.04 -0.31 -0.04 1.41 1.33 5a3hA1 ASN 261 H 0.33 0.59 0.29 -0.55 8.53 9.18 5a3hA1 ASN 261 HA -0.99 0.13 0.72 -0.75 4.76 3.88 5a3hA1 ASN 261 HB2 -0.56 0.02 0.03 -0.04 2.88 2.33 5a3hA1 ASN 261 HB3 0.05 0.03 0.14 -0.04 2.79 2.97 5a3hA1 ASN 261 HD21 -0.75 -0.14 0.03 -0.04 7.03 6.14 5a3hA1 ASN 261 HD22 -2.61 0.01 -0.04 -0.04 7.74 5.06 5a3hA1 TRP 262 H -0.33 0.73 0.43 -0.55 7.97 8.25 5a3hA1 TRP 262 HA -0.17 0.10 0.85 -0.75 4.62 4.66 5a3hA1 TRP 262 HB2 -0.20 0.00 0.04 -0.04 3.23 3.03 5a3hA1 TRP 262 HB3 -0.21 -0.04 0.07 -0.04 3.23 3.02 5a3hA1 TRP 262 HD1 -0.07 -0.07 -0.27 -0.04 7.22 6.77 5a3hA1 TRP 262 HE1 -0.09 -0.04 -0.11 -0.04 10.20 9.92 5a3hA1 TRP 262 HE3 -0.09 0.05 -0.06 -0.04 7.59 7.46 5a3hA1 TRP 262 HZ2 -0.43 -0.09 -0.04 -0.04 7.44 6.83 5a3hA1 TRP 262 HZ3 -0.14 -0.02 -0.09 -0.04 7.13 6.83 5a3hA1 TRP 262 HH2 -0.23 -0.11 -0.15 -0.04 7.19 6.66 5a3hA1 SER 263 H -0.27 0.36 0.18 -0.55 8.46 8.19 5a3hA1 SER 263 HA -0.45 0.34 0.46 -0.75 4.49 4.09 5a3hA1 SER 263 HB2 -1.14 0.14 -0.39 -0.04 3.95 2.51 5a3hA1 SER 263 HB3 -2.78 -0.04 -0.05 -0.04 3.93 1.02 5a3hA1 LEU 264 H -0.37 0.69 0.25 -0.55 8.37 8.39 5a3hA1 LEU 264 HA -0.33 0.06 0.84 -0.75 4.35 4.16 5a3hA1 LEU 264 HB2 -0.14 0.05 0.05 -0.04 1.64 1.56 5a3hA1 LEU 264 HB3 -0.07 -0.05 0.19 -0.04 1.64 1.68 5a3hA1 LEU 264 HG -0.28 -0.03 -0.12 -0.04 1.64 1.16 5a3hA1 LEU 264 HD13 -0.31 -0.00 -0.02 -0.04 0.93 0.56 5a3hA1 LEU 264 HD23 0.28 0.01 -0.02 -0.04 0.89 1.11 5a3hA1 THR 265 H -0.49 0.32 0.32 -0.55 8.28 7.89 5a3hA1 THR 265 HA -1.09 0.17 0.48 -0.75 4.39 3.20 5a3hA1 THR 265 HB -0.62 0.08 -0.02 -0.04 4.32 3.73 5a3hA1 THR 265 HG23 -0.54 0.02 -0.17 -0.04 1.22 0.49 5a3hA1 HIS 266 H -0.76 0.15 0.10 -0.55 8.41 7.35 5a3hA1 HIS 266 HA -0.34 0.40 0.69 -0.75 4.63 4.63 5a3hA1 HIS 266 HB2 -0.10 -0.03 -0.28 -0.04 3.26 2.82 5a3hA1 HIS 266 HB3 -0.17 0.05 -0.15 -0.04 3.20 2.89 5a3hA1 HIS 266 HD2 -0.10 -0.07 -0.33 -0.04 6.97 6.43 5a3hA1 HIS 266 HE1 0.17 0.01 0.00 -0.04 7.75 7.89 5a3hA1 LYS 267 H -0.48 -0.09 -0.15 -0.55 8.42 7.15 5a3hA1 LYS 267 HA -0.07 0.05 0.36 -0.75 4.32 3.91 5a3hA1 LYS 267 HB2 -0.68 -0.03 0.06 -0.04 1.87 1.18 5a3hA1 LYS 267 HB3 -0.31 -0.02 -0.06 -0.04 1.79 1.35 5a3hA1 LYS 267 HG2 -0.09 0.02 -0.32 -0.04 1.46 1.03 5a3hA1 LYS 267 HG3 -0.06 0.02 0.01 -0.04 1.46 1.38 5a3hA1 LYS 267 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.46 5a3hA1 LYS 267 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.46 5a3hA1 LYS 267 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.82 5a3hA1 LYS 267 HE3 -0.07 0.03 -0.06 -0.04 2.99 2.85 5a3hA1 ASP 268 H -0.07 0.11 0.11 -0.55 8.40 8.00 5a3hA1 ASP 268 HA -0.07 0.21 0.53 -0.75 4.63 4.54 5a3hA1 ASP 268 HB2 -0.07 0.05 0.16 -0.04 2.71 2.81 5a3hA1 ASP 268 HB3 -0.05 -0.04 0.25 -0.04 2.70 2.82 5a3hA1 GLU 269 H -0.07 0.72 0.14 -0.55 8.60 8.84 5a3hA1 GLU 269 HA -0.02 0.08 0.68 -0.75 4.29 4.27 5a3hA1 GLU 269 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 5a3hA1 GLU 269 HB3 -0.00 0.07 -0.14 -0.04 1.99 1.87 5a3hA1 GLU 269 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.08 5a3hA1 GLU 269 HG3 0.03 -0.10 -0.13 -0.04 2.34 2.10 5a3hA1 SER 270 H 0.00 -0.03 0.25 -0.55 8.46 8.13 5a3hA1 SER 270 HA -0.02 0.11 0.24 -0.75 4.49 4.06 5a3hA1 SER 270 HB2 0.03 -0.03 -0.04 -0.04 3.95 3.87 5a3hA1 SER 270 HB3 0.00 0.11 -0.28 -0.04 3.93 3.72 5a3hA1 SER 271 H 0.04 0.45 -0.10 -0.55 8.46 8.31 5a3hA1 SER 271 HA 0.02 -0.02 0.63 -0.75 4.49 4.36 5a3hA1 SER 271 HB2 0.14 0.27 0.22 -0.04 3.95 4.54 5a3hA1 SER 271 HB3 0.11 -0.20 0.08 -0.04 3.93 3.88 5a3hA1 ALA 272 H -0.04 0.32 -0.27 -0.55 8.40 7.86 5a3hA1 ALA 272 HA -0.19 0.00 0.60 -0.75 4.34 3.99 5a3hA1 ALA 272 HB3 -0.17 0.03 0.09 -0.04 1.41 1.32 5a3hA1 ALA 273 H -0.22 0.42 0.50 -0.55 8.40 8.56 5a3hA1 ALA 273 HA -0.02 -0.09 0.51 -0.75 4.34 3.98 5a3hA1 ALA 273 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 5a3hA1 LEU 274 H -0.28 0.40 0.11 -0.55 8.37 8.05 5a3hA1 LEU 274 HA -0.25 0.19 1.16 -0.75 4.35 4.70 5a3hA1 LEU 274 HB2 -0.47 -0.03 -0.26 -0.04 1.64 0.84 5a3hA1 LEU 274 HB3 -0.47 0.09 0.04 -0.04 1.64 1.27 5a3hA1 LEU 274 HG -0.61 -0.17 -0.11 -0.04 1.64 0.71 5a3hA1 LEU 274 HD13 -0.94 -0.02 -0.22 -0.04 0.93 -0.29 5a3hA1 LEU 274 HD23 -1.35 0.04 -0.13 -0.04 0.89 -0.59 5a3hA1 MET 275 H -0.13 0.73 0.18 -0.55 8.47 8.70 5a3hA1 MET 275 HA -0.07 0.16 0.58 -0.75 4.52 4.43 5a3hA1 MET 275 HB2 -0.03 -0.06 0.03 -0.04 2.15 2.05 5a3hA1 MET 275 HB3 -0.03 -0.03 0.04 -0.04 2.03 1.97 5a3hA1 MET 275 HG2 -0.04 -0.12 -0.85 -0.04 2.63 1.58 5a3hA1 MET 275 HG3 -0.01 0.31 -0.13 -0.04 2.56 2.69 5a3hA1 MET 275 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 5a3hA1 PRO 276 HA -0.17 0.08 0.30 -0.51 4.44 4.15 5a3hA1 PRO 276 HB2 -0.06 -0.00 0.04 -0.04 2.28 2.22 5a3hA1 PRO 276 HB3 -0.15 0.01 0.09 -0.04 2.02 1.94 5a3hA1 PRO 276 HG2 -0.07 0.01 0.09 -0.04 2.03 2.02 5a3hA1 PRO 276 HG3 -0.11 0.09 0.11 -0.04 2.03 2.08 5a3hA1 PRO 276 HD2 -0.05 0.09 0.18 -0.04 3.68 3.87 5a3hA1 PRO 276 HD3 -0.07 0.19 0.23 -0.04 3.65 3.97 5a3hA1 GLY 277 H 0.01 0.06 -0.33 -0.55 8.43 7.63 5a3hA1 GLY 277 HA2 0.07 0.19 0.68 -0.51 4.01 4.44 5a3hA1 GLY 277 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 5a3hA1 ALA 278 H 0.11 0.49 -0.22 -0.55 8.40 8.23 5a3hA1 ALA 278 HA 0.22 -0.03 0.50 -0.75 4.34 4.27 5a3hA1 ALA 278 HB3 -0.21 0.01 0.05 -0.04 1.41 1.23 5a3hA1 ASN 279 H 0.42 0.09 0.13 -0.55 8.53 8.62 5a3hA1 ASN 279 HA 0.14 0.13 0.46 -0.75 4.76 4.74 5a3hA1 ASN 279 HB2 0.07 0.05 0.11 -0.04 2.88 3.07 5a3hA1 ASN 279 HB3 0.03 0.15 0.10 -0.04 2.79 3.02 5a3hA1 ASN 279 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.88 5a3hA1 ASN 279 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 5a3hA1 PRO 280 HA -0.01 0.08 0.25 -0.51 4.44 4.25 5a3hA1 PRO 280 HB2 -0.29 0.24 -0.09 -0.04 2.28 2.09 5a3hA1 PRO 280 HB3 -0.88 -0.06 -0.10 -0.04 2.02 0.94 5a3hA1 PRO 280 HG2 -0.11 0.02 0.01 -0.04 2.03 1.91 5a3hA1 PRO 280 HG3 -0.18 0.03 0.03 -0.04 2.03 1.87 5a3hA1 PRO 280 HD2 0.00 0.06 0.19 -0.04 3.68 3.90 5a3hA1 PRO 280 HD3 0.01 0.27 0.21 -0.04 3.65 4.10 5a3hA1 THR 281 H -0.02 0.09 -0.39 -0.55 8.28 7.41 5a3hA1 THR 281 HA -0.05 0.13 0.84 -0.75 4.39 4.55 5a3hA1 THR 281 HB -0.09 -0.07 0.10 -0.04 4.32 4.23 5a3hA1 THR 281 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.03 5a3hA1 GLY 282 H -0.10 0.42 -0.33 -0.55 8.43 7.87 5a3hA1 GLY 282 HA2 -2.10 0.01 0.25 -0.51 4.01 1.65 5a3hA1 GLY 282 HA3 -0.91 0.19 0.64 -0.51 4.01 3.42 5a3hA1 GLY 283 H -3.89 0.14 0.14 -0.55 8.43 4.27 5a3hA1 GLY 283 HA2 -3.17 0.06 0.30 -0.51 4.01 0.69 5a3hA1 GLY 283 HA3 -1.11 0.10 0.41 -0.51 4.01 2.90 5a3hA1 TRP 284 H -1.29 -0.01 -0.12 -0.55 7.97 6.00 5a3hA1 TRP 284 HA -0.05 -0.03 0.32 -0.75 4.62 4.11 5a3hA1 TRP 284 HB2 0.45 0.03 -0.04 -0.04 3.23 3.63 5a3hA1 TRP 284 HB3 0.18 0.04 -0.09 -0.04 3.23 3.31 5a3hA1 TRP 284 HD1 -0.01 -0.10 -0.03 -0.04 7.22 7.04 5a3hA1 TRP 284 HE1 0.07 0.63 -0.03 -0.04 10.20 10.84 5a3hA1 TRP 284 HE3 0.85 0.05 -0.06 -0.04 7.59 8.38 5a3hA1 TRP 284 HZ2 0.14 0.07 -0.07 -0.04 7.44 7.55 5a3hA1 TRP 284 HZ3 -0.33 0.03 -0.05 -0.04 7.13 6.74 5a3hA1 TRP 284 HH2 -0.04 0.05 -0.04 -0.04 7.19 7.12 5a3hA1 THR 285 H 0.22 0.04 0.17 -0.55 8.28 8.16 5a3hA1 THR 285 HA 0.19 0.23 0.66 -0.75 4.39 4.72 5a3hA1 THR 285 HB 0.10 -0.09 0.16 -0.04 4.32 4.45 5a3hA1 THR 285 HG23 0.07 0.05 0.06 -0.04 1.22 1.37 5a3hA1 GLU 286 H 0.12 0.19 0.14 -0.55 8.60 8.50 5a3hA1 GLU 286 HA 0.12 0.15 0.35 -0.75 4.29 4.15 5a3hA1 GLU 286 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 5a3hA1 GLU 286 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 5a3hA1 GLU 286 HG2 0.06 0.06 0.05 -0.04 2.34 2.46 5a3hA1 GLU 286 HG3 0.10 0.05 0.07 -0.04 2.34 2.52 5a3hA1 ALA 287 H 0.08 0.05 -0.16 -0.55 8.40 7.82 5a3hA1 ALA 287 HA 0.04 0.16 0.40 -0.75 4.34 4.18 5a3hA1 ALA 287 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 5a3hA1 GLU 288 H 0.12 0.24 -0.47 -0.55 8.60 7.94 5a3hA1 GLU 288 HA 0.03 0.07 0.57 -0.75 4.29 4.21 5a3hA1 GLU 288 HB2 0.24 0.10 0.05 -0.04 2.09 2.44 5a3hA1 GLU 288 HB3 0.10 -0.06 0.08 -0.04 1.99 2.07 5a3hA1 GLU 288 HG2 0.09 0.05 -0.17 -0.04 2.34 2.26 5a3hA1 GLU 288 HG3 0.11 -0.09 -0.10 -0.04 2.34 2.22 5a3hA1 LEU 289 H 0.08 0.36 -0.32 -0.55 8.37 7.94 5a3hA1 LEU 289 HA -0.04 0.14 1.02 -0.75 4.35 4.72 5a3hA1 LEU 289 HB2 0.06 0.09 0.04 -0.04 1.64 1.79 5a3hA1 LEU 289 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.55 5a3hA1 LEU 289 HG 0.25 0.10 -0.15 -0.04 1.64 1.80 5a3hA1 LEU 289 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 5a3hA1 LEU 289 HD23 0.43 -0.01 -0.14 -0.04 0.89 1.14 5a3hA1 SER 290 H -0.04 0.47 0.02 -0.55 8.46 8.36 5a3hA1 SER 290 HA -0.02 0.15 0.41 -0.75 4.49 4.28 5a3hA1 SER 290 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.91 5a3hA1 SER 290 HB3 -0.07 0.10 -0.27 -0.04 3.93 3.66 5a3hA1 PRO 291 HA 0.02 0.12 0.42 -0.51 4.44 4.48 5a3hA1 PRO 291 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 5a3hA1 PRO 291 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 5a3hA1 PRO 291 HG2 -0.03 0.01 0.10 -0.04 2.03 2.06 5a3hA1 PRO 291 HG3 -0.01 0.10 0.09 -0.04 2.03 2.16 5a3hA1 PRO 291 HD2 -0.03 0.11 0.20 -0.04 3.68 3.92 5a3hA1 PRO 291 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 5a3hA1 SER 292 H -0.00 0.21 -0.14 -0.55 8.46 7.99 5a3hA1 SER 292 HA 0.07 0.00 0.45 -0.75 4.49 4.26 5a3hA1 SER 292 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 5a3hA1 SER 292 HB3 -0.01 0.22 -0.05 -0.04 3.93 4.05 5a3hA1 GLY 293 H 0.02 0.15 -0.09 -0.55 8.43 7.96 5a3hA1 GLY 293 HA2 0.15 -0.02 0.50 -0.51 4.01 4.14 5a3hA1 GLY 293 HA3 0.09 0.31 0.47 -0.51 4.01 4.37 5a3hA1 THR 294 H 0.01 0.66 -0.25 -0.55 8.28 8.16 5a3hA1 THR 294 HA -0.13 0.04 0.38 -0.75 4.39 3.92 5a3hA1 THR 294 HB 0.04 0.05 0.09 -0.04 4.32 4.46 5a3hA1 THR 294 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 5a3hA1 PHE 295 H 0.17 0.37 -0.20 -0.55 8.34 8.12 5a3hA1 PHE 295 HA 0.01 0.04 0.41 -0.75 4.62 4.32 5a3hA1 PHE 295 HB2 0.04 -0.02 0.12 -0.04 3.15 3.25 5a3hA1 PHE 295 HB3 0.06 0.09 0.20 -0.04 3.06 3.37 5a3hA1 PHE 295 HD2 0.14 0.02 -0.07 -0.04 7.28 7.33 5a3hA1 PHE 295 HE2 0.19 0.01 -0.09 -0.04 7.38 7.45 5a3hA1 PHE 295 HZ 0.09 -0.00 -0.19 -0.04 7.32 7.17 5a3hA1 VAL 296 H 0.16 0.57 -0.06 -0.55 8.24 8.36 5a3hA1 VAL 296 HA 0.16 -0.00 0.29 -0.75 4.13 3.83 5a3hA1 VAL 296 HB 0.19 0.06 0.14 -0.04 2.12 2.47 5a3hA1 VAL 296 HG13 0.51 -0.00 -0.10 -0.04 0.97 1.33 5a3hA1 VAL 296 HG23 0.15 0.03 -0.01 -0.04 0.95 1.08 5a3hA1 ARG 297 H -0.50 0.60 -0.13 -0.55 8.46 7.88 5a3hA1 ARG 297 HA -0.54 0.02 0.40 -0.75 4.34 3.47 5a3hA1 ARG 297 HB2 -2.42 -0.06 0.10 -0.04 1.90 -0.51 5a3hA1 ARG 297 HB3 -0.69 0.09 0.14 -0.04 1.80 1.29 5a3hA1 ARG 297 HG2 -0.45 0.03 -0.23 -0.04 1.67 0.98 5a3hA1 ARG 297 HG3 -1.03 0.02 0.02 -0.04 1.67 0.64 5a3hA1 ARG 297 HD2 -0.78 -0.08 -0.08 -0.04 3.22 2.24 5a3hA1 ARG 297 HD3 -0.35 -0.04 -0.06 -0.04 3.22 2.73 5a3hA1 GLU 298 H -0.23 0.48 -0.17 -0.55 8.60 8.13 5a3hA1 GLU 298 HA -0.12 0.03 0.45 -0.75 4.29 3.90 5a3hA1 GLU 298 HB2 -0.18 0.10 0.16 -0.04 2.09 2.13 5a3hA1 GLU 298 HB3 -0.09 -0.07 -0.03 -0.04 1.99 1.76 5a3hA1 GLU 298 HG2 -0.08 -0.04 0.05 -0.04 2.34 2.23 5a3hA1 GLU 298 HG3 -0.09 0.33 0.10 -0.04 2.34 2.64 5a3hA1 LYS 299 H -0.21 0.51 -0.12 -0.55 8.42 8.04 5a3hA1 LYS 299 HA -0.05 -0.01 0.45 -0.75 4.32 3.96 5a3hA1 LYS 299 HB2 0.22 0.08 0.08 -0.04 1.87 2.21 5a3hA1 LYS 299 HB3 0.22 -0.03 -0.04 -0.04 1.79 1.90 5a3hA1 LYS 299 HG2 -0.95 0.22 -0.02 -0.04 1.46 0.67 5a3hA1 LYS 299 HG3 -0.32 -0.11 -0.07 -0.04 1.46 0.92 5a3hA1 LYS 299 HD2 -0.32 -0.10 -0.05 -0.04 1.69 1.17 5a3hA1 LYS 299 HD3 -0.11 0.04 -0.02 -0.04 1.68 1.55 5a3hA1 LYS 299 HE2 -0.26 0.01 -0.25 -0.04 2.99 2.44 5a3hA1 LYS 299 HE3 -0.83 -0.03 -0.03 -0.04 2.99 2.06 5a3hA1 ILE 300 H 0.14 0.50 -0.11 -0.55 8.25 8.23 5a3hA1 ILE 300 HA 0.08 -0.01 0.48 -0.75 4.18 3.97 5a3hA1 ILE 300 HB 0.20 0.11 0.11 -0.04 1.89 2.28 5a3hA1 ILE 300 HG12 0.03 -0.07 -0.12 -0.04 1.49 1.29 5a3hA1 ILE 300 HG13 0.48 0.15 0.01 -0.04 1.21 1.80 5a3hA1 ILE 300 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.70 5a3hA1 ILE 300 HD13 0.41 -0.03 -0.21 -0.04 0.88 1.02 5a3hA1 ARG 301 H -0.01 0.49 -0.01 -0.55 8.46 8.38 5a3hA1 ARG 301 HA 0.00 0.12 0.29 -0.75 4.34 4.00 5a3hA1 ARG 301 HB2 -0.06 -0.06 0.16 -0.04 1.90 1.90 5a3hA1 ARG 301 HB3 -0.03 -0.11 0.00 -0.04 1.80 1.62 5a3hA1 ARG 301 HG2 -0.03 0.04 -0.02 -0.04 1.67 1.61 5a3hA1 ARG 301 HG3 -0.06 0.10 0.18 -0.04 1.67 1.85 5a3hA1 ARG 301 HD2 -0.13 0.06 0.06 -0.04 3.22 3.17 5a3hA1 ARG 301 HD3 -0.13 -0.13 -0.07 -0.04 3.22 2.85 5a3hA1 GLU 302 H -0.00 0.45 -0.23 -0.55 8.60 8.27 5a3hA1 GLU 302 HA -0.00 -0.07 0.40 -0.75 4.29 3.86 5a3hA1 GLU 302 HB2 0.01 0.15 0.11 -0.04 2.09 2.32 5a3hA1 GLU 302 HB3 0.01 -0.12 -0.02 -0.04 1.99 1.82 5a3hA1 GLU 302 HG2 -0.00 -0.11 0.04 -0.04 2.34 2.22 5a3hA1 GLU 302 HG3 -0.02 0.14 0.08 -0.04 2.34 2.49 5a3hA1 SER 303 H 0.03 0.28 -0.51 -0.55 8.46 7.71 5a3hA1 SER 303 HA 0.02 -0.03 0.27 -0.75 4.49 4.01 5a3hA1 SER 303 HB2 0.05 0.04 0.11 -0.04 3.95 4.10 5a3hA1 SER 303 HB3 -0.00 0.21 0.13 -0.04 3.93 4.23