============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 3 0.900 10.947 92.991 69.923 -99.200 -91.000 TYR 13 0.840 2.040 80.394 49.006 -99.200 -91.000 PHE 16 1.000 2.150 87.553 54.096 -99.200 -91.000 TYR 20 0.840 9.119 85.796 45.213 -99.200 -91.000 TYR 33 0.840 20.277 100.947 41.639 -99.200 -91.000 TYR 36 0.840 21.562 98.651 31.502 -99.200 -91.000 TYR 39 0.840 16.571 99.727 41.869 -99.200 -91.000 TRP 48 1.040 24.336 93.145 56.073 -99.200 -91.000 TRP6 48 1.020 25.013 92.588 58.252 -99.200 -91.000 HIS 49 0.900 23.886 97.907 56.301 -99.200 -91.000 TRP 54 1.040 18.359 90.481 68.014 -99.200 -91.000 TRP6 54 1.020 19.389 88.392 68.302 -99.200 -91.000 HIS 57 0.900 25.110 90.441 74.863 -99.200 -91.000 TYR 64 0.840 8.122 92.503 66.310 -99.200 -91.000 TYR 68 0.840 16.391 102.006 55.951 -99.200 -91.000 PHE 70 1.000 10.036 105.228 63.240 -99.200 -91.000 PHE 74 1.000 15.741 106.789 54.471 -99.200 -91.000 PHE 86 1.000 11.845 104.152 52.557 -99.200 -91.000 PHE 88 1.000 12.825 97.432 43.398 -99.200 -91.000 HIS 93 0.900 4.555 99.470 53.268 -99.200 -91.000 PHE 96 1.000 0.568 93.938 46.858 -99.200 -91.000 TRP 98 1.040 -2.072 93.846 52.216 -99.200 -91.000 TRP6 98 1.020 -0.617 92.025 52.567 -99.200 -91.000 PHE 105 1.000 11.797 98.569 55.286 -99.200 -91.000 TRP 123 1.040 9.770 86.642 54.845 -99.200 -91.000 TRP6 123 1.020 7.489 87.194 54.730 -99.200 -91.000 TYR 150 0.840 34.992 94.868 63.769 -99.200 -91.000 PHE 154 1.000 28.833 93.252 63.732 -99.200 -91.000 PHE 155 1.000 28.684 88.778 61.070 -99.200 -91.000 HIS 172 0.900 30.367 91.843 51.601 -99.200 -91.000 HIS 178 0.900 27.650 101.065 44.927 -99.200 -91.000 TYR 184 0.840 36.488 100.282 52.213 -99.200 -91.000 PHE 195 1.000 23.323 83.646 46.837 -99.200 -91.000 PHE 199 1.000 33.450 86.657 49.762 -99.200 -91.000 TYR 200 0.840 32.205 81.419 50.001 -99.200 -91.000 TRP 208 1.040 42.606 88.370 46.344 -99.200 -91.000 TRP6 208 1.020 40.913 89.551 45.241 -99.200 -91.000 TRP 220 1.040 43.425 92.984 51.218 -99.200 -91.000 TRP6 220 1.020 45.688 92.381 51.214 -99.200 -91.000 TYR 226 0.840 37.101 89.868 39.293 -99.200 -91.000 TYR 233 0.840 43.770 89.083 51.693 -99.200 -91.000 TYR 241 0.840 36.098 83.702 60.296 -99.200 -91.000 TYR 248 0.840 30.280 77.397 52.949 -99.200 -91.000 PHE 255 1.000 27.366 80.541 49.134 -99.200 -91.000 PHE 256 1.000 23.304 78.519 45.352 -99.200 -91.000 PHE 259 1.000 22.925 83.849 51.649 -99.200 -91.000 PHE 263 1.000 19.216 87.031 53.530 -99.200 -91.000 PHE 273 1.000 8.719 83.877 63.723 -99.200 -91.000 PHE 281 1.000 3.480 82.250 54.447 -99.200 -91.000 PHE 283 1.000 6.722 84.022 49.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aejA1 LEU 4 H -0.06 -0.04 0.00 -0.55 8.37 7.73 1aejA1 LEU 4 HA -0.13 -0.15 0.21 -0.75 4.35 3.52 1aejA1 LEU 4 HB2 -0.06 0.22 0.04 -0.04 1.64 1.80 1aejA1 LEU 4 HB3 -0.30 0.05 -0.13 -0.04 1.64 1.22 1aejA1 LEU 4 HG -0.03 -0.06 0.03 -0.04 1.64 1.53 1aejA1 LEU 4 HD13 0.08 0.02 -0.06 -0.04 0.93 0.94 1aejA1 LEU 4 HD23 -0.10 -0.03 0.01 -0.04 0.89 0.73 1aejA1 VAL 5 H -0.19 0.08 0.10 -0.55 8.24 7.68 1aejA1 VAL 5 HA -0.20 0.27 1.00 -0.75 4.13 4.44 1aejA1 VAL 5 HB -0.11 -0.04 0.10 -0.04 2.12 2.03 1aejA1 VAL 5 HG13 -0.09 -0.00 -0.08 -0.04 0.97 0.76 1aejA1 VAL 5 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.74 1aejA1 HIS 6 H -0.21 0.25 0.11 -0.55 8.41 8.03 1aejA1 HIS 6 HA -0.40 0.15 0.96 -0.75 4.63 4.59 1aejA1 HIS 6 HB2 -0.52 0.26 0.23 -0.04 3.26 3.20 1aejA1 HIS 6 HB3 -1.81 -0.06 -0.01 -0.04 3.20 1.28 1aejA1 HIS 6 HD2 -0.27 -0.02 0.03 -0.04 6.97 6.67 1aejA1 HIS 6 HE1 0.04 0.21 0.07 -0.04 7.75 8.03 1aejA1 VAL 7 H -0.08 0.17 0.04 -0.55 8.24 7.82 1aejA1 VAL 7 HA -0.13 0.27 1.06 -0.75 4.13 4.57 1aejA1 VAL 7 HB 0.00 -0.02 0.11 -0.04 2.12 2.16 1aejA1 VAL 7 HG13 -0.02 0.04 -0.00 -0.04 0.97 0.94 1aejA1 VAL 7 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.72 1aejA1 ALA 8 H -0.20 0.72 0.33 -0.55 8.40 8.70 1aejA1 ALA 8 HA 0.07 0.22 0.64 -0.75 4.34 4.52 1aejA1 ALA 8 HB3 -0.25 -0.01 0.06 -0.04 1.41 1.16 1aejA1 SER 9 H 0.05 0.64 0.24 -0.55 8.46 8.85 1aejA1 SER 9 HA 0.05 0.10 0.86 -0.75 4.49 4.75 1aejA1 SER 9 HB2 0.07 0.04 -0.08 -0.04 3.95 3.94 1aejA1 SER 9 HB3 0.06 -0.00 0.11 -0.04 3.93 4.06 1aejA1 VAL 10 H 0.07 0.17 0.01 -0.55 8.24 7.94 1aejA1 VAL 10 HA 0.15 -0.09 0.30 -0.75 4.13 3.73 1aejA1 VAL 10 HB 0.11 -0.02 0.04 -0.04 2.12 2.21 1aejA1 VAL 10 HG13 0.25 0.04 -0.03 -0.04 0.97 1.19 1aejA1 VAL 10 HG23 0.08 0.02 0.03 -0.04 0.95 1.03 1aejA1 GLU 11 H 0.28 -0.01 0.19 -0.55 8.60 8.51 1aejA1 GLU 11 HA 0.15 0.08 0.52 -0.75 4.29 4.29 1aejA1 GLU 11 HB2 0.36 -0.11 0.10 -0.04 2.09 2.39 1aejA1 GLU 11 HB3 0.27 0.09 0.00 -0.04 1.99 2.31 1aejA1 GLU 11 HG2 0.47 0.27 0.17 -0.04 2.34 3.21 1aejA1 GLU 11 HG3 0.25 0.08 0.18 -0.04 2.34 2.81 1aejA1 LYS 12 H 0.07 0.11 0.16 -0.55 8.42 8.20 1aejA1 LYS 12 HA 0.03 0.00 0.18 -0.75 4.32 3.78 1aejA1 LYS 12 HB2 0.03 0.03 0.18 -0.04 1.87 2.07 1aejA1 LYS 12 HB3 0.00 -0.01 0.18 -0.04 1.79 1.93 1aejA1 LYS 12 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1aejA1 LYS 12 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1aejA1 LYS 12 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1aejA1 LYS 12 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 1aejA1 GLY 13 H 0.01 0.17 0.15 -0.55 8.43 8.21 1aejA1 GLY 13 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 1aejA1 GLY 13 HA3 -0.06 0.03 0.16 -0.51 4.01 3.63 1aejA1 ARG 14 H -0.06 0.48 -0.53 -0.55 8.46 7.79 1aejA1 ARG 14 HA -0.28 0.04 0.65 -0.75 4.34 4.00 1aejA1 ARG 14 HB2 -0.01 0.03 0.01 -0.04 1.90 1.88 1aejA1 ARG 14 HB3 -0.62 -0.11 0.04 -0.04 1.80 1.07 1aejA1 ARG 14 HG2 -0.34 0.24 -0.33 -0.04 1.67 1.20 1aejA1 ARG 14 HG3 -0.67 -0.07 -0.13 -0.04 1.67 0.75 1aejA1 ARG 14 HD2 -1.85 -0.09 -0.04 -0.04 3.22 1.21 1aejA1 ARG 14 HD3 -0.69 0.02 -0.09 -0.04 3.22 2.42 1aejA1 SER 15 H -0.13 0.07 0.20 -0.55 8.46 8.05 1aejA1 SER 15 HA 0.29 0.26 0.65 -0.75 4.49 4.94 1aejA1 SER 15 HB2 0.14 -0.06 0.19 -0.04 3.95 4.18 1aejA1 SER 15 HB3 0.07 0.19 -0.10 -0.04 3.93 4.04 1aejA1 TYR 16 H 0.18 0.25 0.14 -0.55 8.29 8.31 1aejA1 TYR 16 HA -0.73 0.07 0.34 -0.75 4.56 3.49 1aejA1 TYR 16 HB2 -0.19 0.10 0.14 -0.04 3.06 3.07 1aejA1 TYR 16 HB3 -0.06 -0.02 0.16 -0.04 2.98 3.02 1aejA1 TYR 16 HD2 -0.26 -0.01 -0.03 -0.04 7.15 6.80 1aejA1 TYR 16 HE2 -0.10 0.05 -0.10 -0.04 6.85 6.66 1aejA1 GLU 17 H 0.02 0.12 -0.20 -0.55 8.60 7.99 1aejA1 GLU 17 HA -0.33 0.08 0.29 -0.75 4.29 3.58 1aejA1 GLU 17 HB2 -0.05 0.01 0.06 -0.04 2.09 2.07 1aejA1 GLU 17 HB3 -0.05 0.07 0.05 -0.04 1.99 2.02 1aejA1 GLU 17 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 1aejA1 GLU 17 HG3 0.10 0.03 0.02 -0.04 2.34 2.45 1aejA1 ASP 18 H -0.16 0.22 -0.22 -0.55 8.40 7.69 1aejA1 ASP 18 HA -0.11 0.11 0.39 -0.75 4.63 4.27 1aejA1 ASP 18 HB2 -0.58 0.08 0.18 -0.04 2.71 2.35 1aejA1 ASP 18 HB3 -0.62 0.05 0.03 -0.04 2.70 2.12 1aejA1 PHE 19 H -0.12 0.32 -0.09 -0.55 8.34 7.90 1aejA1 PHE 19 HA -0.01 0.06 0.42 -0.75 4.62 4.33 1aejA1 PHE 19 HB2 0.09 0.08 0.07 -0.04 3.15 3.35 1aejA1 PHE 19 HB3 0.14 0.01 -0.00 -0.04 3.06 3.17 1aejA1 PHE 19 HD2 0.14 0.04 -0.14 -0.04 7.28 7.27 1aejA1 PHE 19 HE2 0.45 0.01 -0.12 -0.04 7.38 7.68 1aejA1 PHE 19 HZ 0.37 -0.04 -0.01 -0.04 7.32 7.61 1aejA1 GLN 20 H -0.18 0.59 -0.08 -0.55 8.47 8.25 1aejA1 GLN 20 HE21 -0.36 0.26 0.04 -0.04 6.97 6.86 1aejA1 GLN 20 HE22 -0.08 -0.10 0.06 -0.04 7.69 7.53 1aejA1 GLN 20 HA -0.33 0.01 0.49 -0.75 4.36 3.77 1aejA1 GLN 20 HB2 -0.52 -0.01 0.07 -0.04 2.15 1.66 1aejA1 GLN 20 HB3 -0.37 0.09 0.12 -0.04 2.02 1.82 1aejA1 GLN 20 HG2 -0.12 -0.00 -0.01 -0.04 2.40 2.22 1aejA1 GLN 20 HG3 -0.10 0.01 -0.11 -0.04 2.39 2.16 1aejA1 LYS 21 H -0.16 0.42 -0.32 -0.55 8.42 7.81 1aejA1 LYS 21 HA -0.07 0.02 0.43 -0.75 4.32 3.95 1aejA1 LYS 21 HB2 -0.09 0.20 0.19 -0.04 1.87 2.13 1aejA1 LYS 21 HB3 0.06 -0.03 0.00 -0.04 1.79 1.78 1aejA1 LYS 21 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 1aejA1 LYS 21 HG3 -0.03 0.19 0.08 -0.04 1.46 1.66 1aejA1 LYS 21 HD2 0.24 0.02 0.02 -0.04 1.69 1.93 1aejA1 LYS 21 HD3 0.13 -0.01 0.00 -0.04 1.68 1.75 1aejA1 LYS 21 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1aejA1 LYS 21 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1aejA1 VAL 22 H -0.40 0.40 -0.07 -0.55 8.24 7.62 1aejA1 VAL 22 HA -0.86 0.06 0.55 -0.75 4.13 3.11 1aejA1 VAL 22 HB -0.38 0.05 0.17 -0.04 2.12 1.92 1aejA1 VAL 22 HG13 -0.43 -0.01 -0.08 -0.04 0.97 0.41 1aejA1 VAL 22 HG23 -0.96 0.06 0.05 -0.04 0.95 0.06 1aejA1 TYR 23 H -0.35 0.73 -0.00 -0.55 8.29 8.13 1aejA1 TYR 23 HA -0.37 -0.00 0.40 -0.75 4.56 3.83 1aejA1 TYR 23 HB2 -0.98 0.02 0.08 -0.04 3.06 2.14 1aejA1 TYR 23 HB3 -0.44 0.11 0.18 -0.04 2.98 2.79 1aejA1 TYR 23 HD2 -0.31 0.01 -0.19 -0.04 7.15 6.62 1aejA1 TYR 23 HE2 -0.00 -0.08 -0.09 -0.04 6.85 6.63 1aejA1 ASN 24 H 0.01 0.67 -0.12 -0.55 8.53 8.54 1aejA1 ASN 24 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 1aejA1 ASN 24 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1aejA1 ASN 24 HA 0.06 -0.06 0.38 -0.75 4.76 4.39 1aejA1 ASN 24 HB2 -0.01 0.14 0.18 -0.04 2.88 3.15 1aejA1 ASN 24 HB3 0.02 -0.06 0.03 -0.04 2.79 2.75 1aejA1 ALA 25 H -0.09 0.53 -0.28 -0.55 8.40 8.00 1aejA1 ALA 25 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1aejA1 ALA 25 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 1aejA1 ILE 26 H -0.17 0.59 -0.03 -0.55 8.25 8.09 1aejA1 ILE 26 HA -0.07 0.01 0.44 -0.75 4.18 3.81 1aejA1 ILE 26 HB -0.28 0.12 0.17 -0.04 1.89 1.86 1aejA1 ILE 26 HG12 -0.08 -0.04 0.02 -0.04 1.49 1.35 1aejA1 ILE 26 HG13 -0.18 0.11 0.07 -0.04 1.21 1.17 1aejA1 ILE 26 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1aejA1 ILE 26 HD13 -0.24 -0.02 -0.15 -0.04 0.88 0.43 1aejA1 ALA 27 H -0.24 0.73 -0.05 -0.55 8.40 8.29 1aejA1 ALA 27 HA -0.09 0.01 0.31 -0.75 4.34 3.81 1aejA1 ALA 27 HB3 -0.18 0.00 0.08 -0.04 1.41 1.27 1aejA1 LEU 28 H -0.04 0.66 -0.15 -0.55 8.37 8.29 1aejA1 LEU 28 HA 0.01 0.01 0.55 -0.75 4.35 4.16 1aejA1 LEU 28 HB2 -0.02 0.30 0.23 -0.04 1.64 2.11 1aejA1 LEU 28 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.59 1aejA1 LEU 28 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1aejA1 LEU 28 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1aejA1 LEU 28 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1aejA1 LYS 29 H -0.04 0.57 -0.09 -0.55 8.42 8.31 1aejA1 LYS 29 HA -0.04 -0.02 0.52 -0.75 4.32 4.03 1aejA1 LYS 29 HB2 -0.21 0.07 0.16 -0.04 1.87 1.85 1aejA1 LYS 29 HB3 -0.27 0.11 0.18 -0.04 1.79 1.77 1aejA1 LYS 29 HG2 -0.41 -0.07 0.03 -0.04 1.46 0.98 1aejA1 LYS 29 HG3 -0.25 -0.05 0.10 -0.04 1.46 1.21 1aejA1 LYS 29 HD2 -0.46 -0.04 0.03 -0.04 1.69 1.18 1aejA1 LYS 29 HD3 -1.13 0.04 0.03 -0.04 1.68 0.59 1aejA1 LYS 29 HE2 -0.75 0.29 0.16 -0.04 2.99 2.65 1aejA1 LYS 29 HE3 -1.40 -0.09 0.08 -0.04 2.99 1.54 1aejA1 LEU 30 H 0.15 0.64 -0.10 -0.55 8.37 8.51 1aejA1 LEU 30 HA 0.26 -0.04 0.40 -0.75 4.35 4.21 1aejA1 LEU 30 HB2 0.05 0.13 0.10 -0.04 1.64 1.88 1aejA1 LEU 30 HB3 0.05 0.00 -0.07 -0.04 1.64 1.58 1aejA1 LEU 30 HG 0.10 0.08 -0.08 -0.04 1.64 1.70 1aejA1 LEU 30 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1aejA1 LEU 30 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 1aejA1 ARG 31 H 0.07 0.36 -0.32 -0.55 8.46 8.01 1aejA1 ARG 31 HA 0.07 0.07 0.57 -0.75 4.34 4.30 1aejA1 ARG 31 HB2 0.04 0.14 0.19 -0.04 1.90 2.23 1aejA1 ARG 31 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 1aejA1 ARG 31 HG2 0.05 -0.03 0.00 -0.04 1.67 1.65 1aejA1 ARG 31 HG3 0.05 0.01 0.08 -0.04 1.67 1.77 1aejA1 ARG 31 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1aejA1 ARG 31 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 1aejA1 GLU 32 H 0.06 0.43 -0.08 -0.55 8.60 8.46 1aejA1 GLU 32 HA 0.05 0.04 0.53 -0.75 4.29 4.16 1aejA1 GLU 32 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 1aejA1 GLU 32 HB3 0.02 0.04 0.26 -0.04 1.99 2.26 1aejA1 GLU 32 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.09 1aejA1 GLU 32 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1aejA1 ASP 33 H 0.12 0.74 0.05 -0.55 8.40 8.76 1aejA1 ASP 33 HA 0.12 0.08 0.78 -0.75 4.63 4.85 1aejA1 ASP 33 HB2 0.32 0.12 0.22 -0.04 2.71 3.32 1aejA1 ASP 33 HB3 0.38 -0.13 0.21 -0.04 2.70 3.12 1aejA1 ASP 34 H 0.11 0.56 -0.39 -0.55 8.40 8.13 1aejA1 ASP 34 HA 0.10 0.11 0.41 -0.75 4.63 4.50 1aejA1 ASP 34 HB2 0.15 0.02 0.06 -0.04 2.71 2.89 1aejA1 ASP 34 HB3 0.11 0.27 0.01 -0.04 2.70 3.06 1aejA1 GLU 35 H -0.03 0.13 -0.16 -0.55 8.60 7.99 1aejA1 GLU 35 HA -1.34 0.17 0.67 -0.75 4.29 3.03 1aejA1 GLU 35 HB2 -0.41 -0.02 0.07 -0.04 2.09 1.68 1aejA1 GLU 35 HB3 -0.19 0.06 0.07 -0.04 1.99 1.89 1aejA1 GLU 35 HG2 -0.06 -0.04 -0.22 -0.04 2.34 1.99 1aejA1 GLU 35 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.28 1aejA1 TYR 36 H 0.00 0.20 -0.27 -0.55 8.29 7.68 1aejA1 TYR 36 HA -0.20 -0.04 0.34 -0.75 4.56 3.91 1aejA1 TYR 36 HB2 -0.38 0.06 0.06 -0.04 3.06 2.75 1aejA1 TYR 36 HB3 -0.52 -0.00 -0.02 -0.04 2.98 2.40 1aejA1 TYR 36 HD2 -0.43 0.02 -0.38 -0.04 7.15 6.32 1aejA1 TYR 36 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.53 1aejA1 ASP 37 H -0.62 0.10 0.15 -0.55 8.40 7.47 1aejA1 ASP 37 HA -0.38 -0.00 0.39 -0.75 4.63 3.88 1aejA1 ASP 37 HB2 -1.46 -0.05 -0.23 -0.04 2.71 0.92 1aejA1 ASP 37 HB3 -0.41 0.11 0.17 -0.04 2.70 2.53 1aejA1 ASN 38 H -0.18 0.04 0.03 -0.55 8.53 7.88 1aejA1 ASN 38 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1aejA1 ASN 38 HD22 0.08 0.05 0.04 -0.04 7.74 7.87 1aejA1 ASN 38 HA -0.00 0.03 0.34 -0.75 4.76 4.37 1aejA1 ASN 38 HB2 -0.02 0.07 -0.24 -0.04 2.88 2.65 1aejA1 ASN 38 HB3 0.05 0.04 0.18 -0.04 2.79 3.03 1aejA1 TYR 39 H -0.32 0.37 -0.30 -0.55 8.29 7.49 1aejA1 TYR 39 HA 0.00 0.25 0.30 -0.75 4.56 4.36 1aejA1 TYR 39 HB2 -0.00 0.13 -0.15 -0.04 3.06 2.99 1aejA1 TYR 39 HB3 0.01 -0.00 0.20 -0.04 2.98 3.14 1aejA1 TYR 39 HD2 0.01 0.02 -0.14 -0.04 7.15 7.00 1aejA1 TYR 39 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1aejA1 ILE 40 H -0.06 0.40 -0.50 -0.55 8.25 7.54 1aejA1 ILE 40 HA 0.03 0.04 0.71 -0.75 4.18 4.21 1aejA1 ILE 40 HB -0.09 0.01 0.16 -0.04 1.89 1.94 1aejA1 ILE 40 HG12 0.00 -0.07 0.02 -0.04 1.49 1.41 1aejA1 ILE 40 HG13 -0.01 0.13 0.01 -0.04 1.21 1.30 1aejA1 ILE 40 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 1aejA1 ILE 40 HD13 -0.03 -0.05 -0.02 -0.04 0.88 0.74 1aejA1 GLY 41 H -0.07 0.44 -0.12 -0.55 8.43 8.13 1aejA1 GLY 41 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 1aejA1 GLY 41 HA3 0.07 0.19 0.65 -0.51 4.01 4.40 1aejA1 TYR 42 H 0.18 0.28 0.12 -0.55 8.29 8.32 1aejA1 TYR 42 HA -0.02 0.08 0.41 -0.75 4.56 4.28 1aejA1 TYR 42 HB2 -0.59 0.07 0.07 -0.04 3.06 2.57 1aejA1 TYR 42 HB3 -0.85 -0.04 0.03 -0.04 2.98 2.08 1aejA1 TYR 42 HD2 -0.26 0.07 0.03 -0.04 7.15 6.95 1aejA1 TYR 42 HE2 -0.28 0.02 0.01 -0.04 6.85 6.57 1aejA1 GLY 43 H 0.01 0.21 -0.29 -0.55 8.43 7.81 1aejA1 GLY 43 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.73 1aejA1 GLY 43 HA3 -0.00 0.16 0.26 -0.51 4.01 3.92 1aejA1 PRO 44 HA 0.05 0.05 0.37 -0.51 4.44 4.40 1aejA1 PRO 44 HB2 0.06 -0.03 0.04 -0.04 2.28 2.30 1aejA1 PRO 44 HB3 0.04 0.08 -0.16 -0.04 2.02 1.94 1aejA1 PRO 44 HG2 0.02 0.14 0.14 -0.04 2.03 2.30 1aejA1 PRO 44 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1aejA1 PRO 44 HD2 0.04 0.29 -0.13 -0.04 3.68 3.83 1aejA1 PRO 44 HD3 0.03 0.13 0.06 -0.04 3.65 3.82 1aejA1 VAL 45 H 0.07 0.23 -0.20 -0.55 8.24 7.78 1aejA1 VAL 45 HA 0.04 0.04 0.33 -0.75 4.13 3.79 1aejA1 VAL 45 HB 0.11 0.02 0.04 -0.04 2.12 2.25 1aejA1 VAL 45 HG13 0.01 0.04 -0.12 -0.04 0.97 0.87 1aejA1 VAL 45 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1aejA1 LEU 46 H -0.02 0.48 -0.33 -0.55 8.37 7.95 1aejA1 LEU 46 HA -0.03 -0.01 0.54 -0.75 4.35 4.10 1aejA1 LEU 46 HB2 -0.07 0.15 0.07 -0.04 1.64 1.75 1aejA1 LEU 46 HB3 -0.04 -0.07 -0.23 -0.04 1.64 1.26 1aejA1 LEU 46 HG -0.31 0.17 -0.02 -0.04 1.64 1.43 1aejA1 LEU 46 HD13 -0.34 -0.02 -0.08 -0.04 0.93 0.45 1aejA1 LEU 46 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.67 1aejA1 VAL 47 H 0.05 0.57 0.00 -0.55 8.24 8.32 1aejA1 VAL 47 HA 0.24 0.02 0.72 -0.75 4.13 4.35 1aejA1 VAL 47 HB 0.10 -0.00 0.10 -0.04 2.12 2.28 1aejA1 VAL 47 HG13 0.05 0.03 -0.00 -0.04 0.97 1.01 1aejA1 VAL 47 HG23 0.09 0.00 -0.07 -0.04 0.95 0.94 1aejA1 ARG 48 H 0.11 0.58 -0.14 -0.55 8.46 8.46 1aejA1 ARG 48 HA 0.39 0.03 0.28 -0.75 4.34 4.29 1aejA1 ARG 48 HB2 0.12 0.06 0.03 -0.04 1.90 2.07 1aejA1 ARG 48 HB3 0.01 0.05 0.08 -0.04 1.80 1.90 1aejA1 ARG 48 HG2 -0.30 -0.03 -0.14 -0.04 1.67 1.15 1aejA1 ARG 48 HG3 0.28 -0.02 0.01 -0.04 1.67 1.90 1aejA1 ARG 48 HD2 0.10 0.01 -0.06 -0.04 3.22 3.24 1aejA1 ARG 48 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.06 1aejA1 LEU 49 H -0.00 0.58 -0.16 -0.55 8.37 8.25 1aejA1 LEU 49 HA -0.24 -0.01 0.47 -0.75 4.35 3.82 1aejA1 LEU 49 HB2 -0.14 0.05 0.17 -0.04 1.64 1.68 1aejA1 LEU 49 HB3 -0.07 0.12 0.17 -0.04 1.64 1.82 1aejA1 LEU 49 HG -0.34 -0.01 -0.15 -0.04 1.64 1.11 1aejA1 LEU 49 HD13 -0.88 -0.02 -0.00 -0.04 0.93 -0.01 1aejA1 LEU 49 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.59 1aejA1 ALA 50 H 0.10 0.50 -0.19 -0.55 8.40 8.26 1aejA1 ALA 50 HA 0.08 -0.03 0.21 -0.75 4.34 3.84 1aejA1 ALA 50 HB3 0.19 0.03 0.13 -0.04 1.41 1.72 1aejA1 TRP 51 H 0.40 0.53 -0.25 -0.55 7.97 8.10 1aejA1 TRP 51 HE1 0.36 -0.02 -0.07 -0.04 10.20 10.43 1aejA1 TRP 51 HA 0.18 0.05 0.53 -0.75 4.62 4.62 1aejA1 TRP 51 HB2 0.31 -0.03 0.05 -0.04 3.23 3.52 1aejA1 TRP 51 HB3 0.23 0.16 0.14 -0.04 3.23 3.72 1aejA1 TRP 51 HD1 0.22 -0.01 0.01 -0.04 7.22 7.40 1aejA1 TRP 51 HE3 0.23 0.01 0.00 -0.04 7.59 7.79 1aejA1 TRP 51 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1aejA1 TRP 51 HZ3 0.25 0.04 -0.00 -0.04 7.13 7.37 1aejA1 TRP 51 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 1aejA1 HIS 52 H -0.07 0.68 -0.02 -0.55 8.41 8.45 1aejA1 HIS 52 HA -0.86 0.02 0.37 -0.75 4.63 3.40 1aejA1 HIS 52 HB2 -0.29 0.11 0.14 -0.04 3.26 3.18 1aejA1 HIS 52 HB3 -0.27 -0.06 -0.06 -0.04 3.20 2.77 1aejA1 HIS 52 HD2 -1.24 -0.04 -0.06 -0.04 6.97 5.58 1aejA1 HIS 52 HE1 0.01 0.32 0.03 -0.04 7.75 8.07 1aejA1 ILE 53 H -0.09 0.61 -0.18 -0.55 8.25 8.04 1aejA1 ILE 53 HA -0.01 0.04 0.53 -0.75 4.18 3.99 1aejA1 ILE 53 HB 0.11 -0.09 -0.03 -0.04 1.89 1.84 1aejA1 ILE 53 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.29 1aejA1 ILE 53 HG13 0.03 0.21 0.03 -0.04 1.21 1.44 1aejA1 ILE 53 HG23 -0.24 0.00 -0.06 -0.04 0.93 0.59 1aejA1 ILE 53 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.87 1aejA1 SER 54 H 0.02 0.38 -0.34 -0.55 8.46 7.96 1aejA1 SER 54 HA 0.06 -0.05 0.75 -0.75 4.49 4.50 1aejA1 SER 54 HB2 0.17 0.05 0.08 -0.04 3.95 4.21 1aejA1 SER 54 HB3 0.06 0.24 0.13 -0.04 3.93 4.32 1aejA1 GLY 55 H -0.15 0.51 -0.03 -0.55 8.43 8.22 1aejA1 GLY 55 HA2 0.17 0.05 0.29 -0.51 4.01 4.01 1aejA1 GLY 55 HA3 -0.52 0.02 0.28 -0.51 4.01 3.29 1aejA1 THR 56 H -0.01 0.15 -0.67 -0.55 8.28 7.20 1aejA1 THR 56 HA 0.02 0.15 0.60 -0.75 4.39 4.40 1aejA1 THR 56 HB 0.06 -0.04 0.08 -0.04 4.32 4.38 1aejA1 THR 56 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1aejA1 TRP 57 H 0.26 0.37 -0.27 -0.55 7.97 7.77 1aejA1 TRP 57 HE1 0.02 0.02 -0.15 -0.04 10.20 10.05 1aejA1 TRP 57 HA 0.01 0.20 0.36 -0.75 4.62 4.44 1aejA1 TRP 57 HB2 0.03 0.01 0.06 -0.04 3.23 3.29 1aejA1 TRP 57 HB3 0.01 0.00 0.02 -0.04 3.23 3.22 1aejA1 TRP 57 HD1 0.04 0.21 -0.51 -0.04 7.22 6.91 1aejA1 TRP 57 HE3 0.00 0.03 -0.07 -0.04 7.59 7.52 1aejA1 TRP 57 HZ2 -0.02 0.03 -0.04 -0.04 7.44 7.37 1aejA1 TRP 57 HZ3 -0.01 0.07 -0.32 -0.04 7.13 6.83 1aejA1 TRP 57 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.09 1aejA1 ASP 58 H -0.40 0.63 0.19 -0.55 8.40 8.28 1aejA1 ASP 58 HA -0.51 0.30 0.91 -0.75 4.63 4.58 1aejA1 ASP 58 HB2 -0.16 0.16 -0.05 -0.04 2.71 2.62 1aejA1 ASP 58 HB3 -0.23 -0.14 0.19 -0.04 2.70 2.48 1aejA1 LYS 59 H -1.13 0.71 0.19 -0.55 8.42 7.64 1aejA1 LYS 59 HA -1.44 0.04 0.24 -0.75 4.32 2.42 1aejA1 LYS 59 HB2 -0.37 -0.03 0.10 -0.04 1.87 1.53 1aejA1 LYS 59 HB3 -0.82 0.11 0.12 -0.04 1.79 1.16 1aejA1 LYS 59 HG2 -0.81 0.02 0.14 -0.04 1.46 0.77 1aejA1 LYS 59 HG3 -0.73 -0.03 -0.24 -0.04 1.46 0.42 1aejA1 LYS 59 HD2 -0.18 -0.06 0.00 -0.04 1.69 1.42 1aejA1 LYS 59 HD3 -0.20 -0.03 0.04 -0.04 1.68 1.45 1aejA1 LYS 59 HE2 -0.41 -0.02 0.00 -0.04 2.99 2.53 1aejA1 LYS 59 HE3 -0.29 -0.08 -0.03 -0.04 2.99 2.56 1aejA1 HIS 60 H -0.52 0.07 -0.50 -0.55 8.41 6.91 1aejA1 HIS 60 HA -0.13 0.12 0.46 -0.75 4.63 4.32 1aejA1 HIS 60 HB2 -0.15 -0.02 0.06 -0.04 3.26 3.11 1aejA1 HIS 60 HB3 -0.10 0.01 0.03 -0.04 3.20 3.09 1aejA1 HIS 60 HD2 -0.08 0.02 -0.00 -0.04 6.97 6.86 1aejA1 HIS 60 HE1 -0.10 0.01 -0.00 -0.04 7.75 7.61 1aejA1 ASP 61 H -0.14 0.19 0.01 -0.55 8.40 7.92 1aejA1 ASP 61 HA -0.03 0.25 0.93 -0.75 4.63 5.02 1aejA1 ASP 61 HB2 -0.02 0.02 0.17 -0.04 2.71 2.83 1aejA1 ASP 61 HB3 -0.02 0.00 -0.05 -0.04 2.70 2.59 1aejA1 ASN 62 H -0.17 0.20 -0.06 -0.55 8.53 7.95 1aejA1 ASN 62 HD21 0.11 0.21 0.19 -0.04 7.03 7.50 1aejA1 ASN 62 HD22 -0.06 0.50 0.19 -0.04 7.74 8.33 1aejA1 ASN 62 HA 0.11 0.03 0.26 -0.75 4.76 4.42 1aejA1 ASN 62 HB2 0.09 -0.05 -0.12 -0.04 2.88 2.75 1aejA1 ASN 62 HB3 0.02 0.16 -0.03 -0.04 2.79 2.90 1aejA1 THR 63 H -0.04 -0.05 -0.39 -0.55 8.28 7.25 1aejA1 THR 63 HA 0.18 0.21 0.89 -0.75 4.39 4.93 1aejA1 THR 63 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 1aejA1 THR 63 HG23 0.03 0.02 -0.01 -0.04 1.22 1.23 1aejA1 GLY 64 H 0.15 0.11 0.12 -0.55 8.43 8.26 1aejA1 GLY 64 HA2 0.14 -0.01 0.28 -0.51 4.01 3.91 1aejA1 GLY 64 HA3 0.16 0.26 0.29 -0.51 4.01 4.21 1aejA1 GLY 65 H 0.18 -0.00 -0.17 -0.55 8.43 7.90 1aejA1 GLY 65 HA2 0.13 0.19 0.46 -0.51 4.01 4.27 1aejA1 GLY 65 HA3 0.12 0.21 0.57 -0.51 4.01 4.40 1aejA1 SER 66 H -0.01 0.31 0.17 -0.55 8.46 8.39 1aejA1 SER 66 HA 0.09 0.11 0.20 -0.75 4.49 4.14 1aejA1 SER 66 HB2 0.08 -0.09 0.07 -0.04 3.95 3.96 1aejA1 SER 66 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 1aejA1 TYR 67 H 0.07 0.25 -0.24 -0.55 8.29 7.83 1aejA1 TYR 67 HA -0.08 -0.05 0.21 -0.75 4.56 3.89 1aejA1 TYR 67 HB2 -0.20 0.10 -0.01 -0.04 3.06 2.92 1aejA1 TYR 67 HB3 -0.32 0.07 0.03 -0.04 2.98 2.72 1aejA1 TYR 67 HD2 -0.25 0.02 -0.13 -0.04 7.15 6.74 1aejA1 TYR 67 HE2 -0.05 0.08 -0.19 -0.04 6.85 6.65 1aejA1 GLY 68 H 0.10 0.28 -0.24 -0.55 8.43 8.03 1aejA1 GLY 68 HA2 -0.03 0.35 0.25 -0.51 4.01 4.06 1aejA1 GLY 68 HA3 0.12 0.04 0.27 -0.51 4.01 3.92 1aejA1 GLY 69 H 0.08 0.48 -0.32 -0.55 8.43 8.13 1aejA1 GLY 69 HA2 0.26 0.09 0.20 -0.51 4.01 4.05 1aejA1 GLY 69 HA3 0.07 -0.11 0.36 -0.51 4.01 3.82 1aejA1 THR 70 H 0.20 0.18 -0.33 -0.55 8.28 7.79 1aejA1 THR 70 HA 0.21 0.13 0.13 -0.75 4.39 4.10 1aejA1 THR 70 HB 0.36 -0.04 0.06 -0.04 4.32 4.66 1aejA1 THR 70 HG23 0.29 0.03 -0.27 -0.04 1.22 1.22 1aejA1 TYR 71 H 0.33 0.10 -0.43 -0.55 8.29 7.74 1aejA1 TYR 71 HA 0.09 0.06 0.35 -0.75 4.56 4.31 1aejA1 TYR 71 HB2 -0.01 0.04 -0.04 -0.04 3.06 3.02 1aejA1 TYR 71 HB3 -0.05 -0.01 -0.10 -0.04 2.98 2.78 1aejA1 TYR 71 HD2 -0.21 0.02 -0.21 -0.04 7.15 6.71 1aejA1 TYR 71 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.67 1aejA1 ARG 72 H 0.17 0.36 -0.24 -0.55 8.46 8.19 1aejA1 ARG 72 HA -0.11 0.06 0.48 -0.75 4.34 4.02 1aejA1 ARG 72 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 1aejA1 ARG 72 HB3 0.18 0.06 0.13 -0.04 1.80 2.12 1aejA1 ARG 72 HG2 -0.95 0.01 -0.06 -0.04 1.67 0.63 1aejA1 ARG 72 HG3 -0.74 -0.06 -0.23 -0.04 1.67 0.60 1aejA1 ARG 72 HD2 -0.25 -0.04 -0.02 -0.04 3.22 2.87 1aejA1 ARG 72 HD3 -0.07 -0.03 0.04 -0.04 3.22 3.11 1aejA1 PHE 73 H -0.17 0.42 -0.42 -0.55 8.34 7.62 1aejA1 PHE 73 HA -0.06 0.12 0.82 -0.75 4.62 4.74 1aejA1 PHE 73 HB2 0.02 0.14 0.15 -0.04 3.15 3.42 1aejA1 PHE 73 HB3 -0.00 -0.10 0.05 -0.04 3.06 2.97 1aejA1 PHE 73 HD2 0.03 0.04 0.06 -0.04 7.28 7.37 1aejA1 PHE 73 HE2 0.04 0.10 -0.10 -0.04 7.38 7.38 1aejA1 PHE 73 HZ 0.04 0.06 0.00 -0.04 7.32 7.38 1aejA1 LYS 74 H 0.10 0.17 0.15 -0.55 8.42 8.28 1aejA1 LYS 74 HA -0.02 0.09 0.16 -0.75 4.32 3.79 1aejA1 LYS 74 HB2 0.03 -0.04 0.10 -0.04 1.87 1.91 1aejA1 LYS 74 HB3 0.01 0.05 -0.01 -0.04 1.79 1.80 1aejA1 LYS 74 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1aejA1 LYS 74 HG3 -0.06 0.04 0.05 -0.04 1.46 1.46 1aejA1 LYS 74 HD2 0.00 0.02 0.16 -0.04 1.69 1.83 1aejA1 LYS 74 HD3 0.05 -0.04 0.11 -0.04 1.68 1.76 1aejA1 LYS 74 HE2 -0.03 0.02 0.04 -0.04 2.99 2.97 1aejA1 LYS 74 HE3 0.02 0.02 0.05 -0.04 2.99 3.03 1aejA1 LYS 75 H 0.07 0.07 -0.19 -0.55 8.42 7.81 1aejA1 LYS 75 HA 0.04 0.05 0.33 -0.75 4.32 3.98 1aejA1 LYS 75 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1aejA1 LYS 75 HB3 0.06 0.03 0.05 -0.04 1.79 1.89 1aejA1 LYS 75 HG2 0.04 0.09 -0.17 -0.04 1.46 1.39 1aejA1 LYS 75 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1aejA1 LYS 75 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1aejA1 LYS 75 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1aejA1 LYS 75 HE2 0.02 -0.05 -0.11 -0.04 2.99 2.81 1aejA1 LYS 75 HE3 0.04 0.24 -0.41 -0.04 2.99 2.81 1aejA1 GLU 76 H 0.11 0.18 -0.11 -0.55 8.60 8.24 1aejA1 GLU 76 HA 0.07 0.05 0.42 -0.75 4.29 4.08 1aejA1 GLU 76 HB2 0.14 0.02 -0.02 -0.04 2.09 2.18 1aejA1 GLU 76 HB3 0.11 0.11 0.04 -0.04 1.99 2.22 1aejA1 GLU 76 HG2 0.28 -0.01 -0.14 -0.04 2.34 2.43 1aejA1 GLU 76 HG3 0.12 0.00 -0.03 -0.04 2.34 2.39 1aejA1 PHE 77 H 0.02 0.56 -0.13 -0.55 8.34 8.24 1aejA1 PHE 77 HA -0.57 0.01 0.35 -0.75 4.62 3.66 1aejA1 PHE 77 HB2 -0.48 0.21 -0.15 -0.04 3.15 2.70 1aejA1 PHE 77 HB3 -0.25 -0.04 -0.11 -0.04 3.06 2.62 1aejA1 PHE 77 HD2 -0.78 0.13 -0.12 -0.04 7.28 6.46 1aejA1 PHE 77 HE2 -0.80 -0.04 -0.05 -0.04 7.38 6.44 1aejA1 PHE 77 HZ -0.30 -0.04 0.00 -0.04 7.32 6.94 1aejA1 ASN 78 H 0.06 0.52 -0.36 -0.55 8.53 8.21 1aejA1 ASN 78 HD21 0.05 -0.06 -0.04 -0.04 7.03 6.95 1aejA1 ASN 78 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.67 1aejA1 ASN 78 HA 0.00 0.12 0.76 -0.75 4.76 4.89 1aejA1 ASN 78 HB2 0.05 0.23 0.07 -0.04 2.88 3.18 1aejA1 ASN 78 HB3 0.03 -0.09 0.11 -0.04 2.79 2.80 1aejA1 ASP 79 H 0.02 0.31 -0.41 -0.55 8.40 7.77 1aejA1 ASP 79 HA 0.03 0.04 0.57 -0.75 4.63 4.52 1aejA1 ASP 79 HB2 0.04 0.15 0.20 -0.04 2.71 3.06 1aejA1 ASP 79 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 1aejA1 PRO 80 HA 0.02 0.10 0.44 -0.51 4.44 4.50 1aejA1 PRO 80 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 1aejA1 PRO 80 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1aejA1 PRO 80 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1aejA1 PRO 80 HG3 0.02 0.09 0.13 -0.04 2.03 2.23 1aejA1 PRO 80 HD2 0.02 -0.01 0.27 -0.04 3.68 3.92 1aejA1 PRO 80 HD3 0.02 0.30 0.36 -0.04 3.65 4.29 1aejA1 SER 81 H 0.04 0.05 -0.25 -0.55 8.46 7.76 1aejA1 SER 81 HA 0.09 0.11 0.34 -0.75 4.49 4.27 1aejA1 SER 81 HB2 0.01 0.00 -0.06 -0.04 3.95 3.86 1aejA1 SER 81 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 1aejA1 ASN 82 H 0.06 0.41 -0.52 -0.55 8.53 7.94 1aejA1 ASN 82 HD21 0.13 -0.07 -0.06 -0.04 7.03 6.99 1aejA1 ASN 82 HD22 0.15 0.53 0.10 -0.04 7.74 8.48 1aejA1 ASN 82 HA 0.09 0.14 0.72 -0.75 4.76 4.96 1aejA1 ASN 82 HB2 0.04 0.25 0.02 -0.04 2.88 3.15 1aejA1 ASN 82 HB3 0.08 -0.14 0.11 -0.04 2.79 2.80 1aejA1 ALA 83 H 0.03 0.41 -0.36 -0.55 8.40 7.94 1aejA1 ALA 83 HA -0.04 -0.06 0.43 -0.75 4.34 3.92 1aejA1 ALA 83 HB3 0.01 0.04 0.20 -0.04 1.41 1.63 1aejA1 GLY 84 H -0.05 0.11 0.22 -0.55 8.43 8.17 1aejA1 GLY 84 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.80 1aejA1 GLY 84 HA3 -0.05 0.22 0.70 -0.51 4.01 4.37 1aejA1 LEU 85 H -0.08 0.80 -0.24 -0.55 8.37 8.30 1aejA1 LEU 85 HA -0.06 0.05 0.49 -0.75 4.35 4.08 1aejA1 LEU 85 HB2 -0.11 0.23 0.15 -0.04 1.64 1.87 1aejA1 LEU 85 HB3 -0.22 -0.09 0.11 -0.04 1.64 1.39 1aejA1 LEU 85 HG -0.18 0.13 -0.08 -0.04 1.64 1.46 1aejA1 LEU 85 HD13 -0.38 -0.00 -0.02 -0.04 0.93 0.49 1aejA1 LEU 85 HD23 -0.16 -0.03 -0.09 -0.04 0.89 0.56 1aejA1 GLN 86 H -0.12 0.15 -0.24 -0.55 8.47 7.71 1aejA1 GLN 86 HE21 -0.13 -0.05 0.01 -0.04 6.97 6.76 1aejA1 GLN 86 HE22 -0.27 0.13 0.00 -0.04 7.69 7.51 1aejA1 GLN 86 HA -0.05 0.09 0.34 -0.75 4.36 3.98 1aejA1 GLN 86 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 1aejA1 GLN 86 HB3 0.14 0.01 0.03 -0.04 2.02 2.17 1aejA1 GLN 86 HG2 -0.00 0.03 0.01 -0.04 2.40 2.40 1aejA1 GLN 86 HG3 -0.88 0.08 0.03 -0.04 2.39 1.57 1aejA1 ASN 87 H 0.04 0.28 -0.37 -0.55 8.53 7.94 1aejA1 ASN 87 HD21 0.07 -0.05 0.03 -0.04 7.03 7.04 1aejA1 ASN 87 HD22 0.07 0.16 0.10 -0.04 7.74 8.03 1aejA1 ASN 87 HA 0.13 0.05 0.44 -0.75 4.76 4.62 1aejA1 ASN 87 HB2 0.07 0.14 0.06 -0.04 2.88 3.11 1aejA1 ASN 87 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.72 1aejA1 GLY 88 H 0.05 0.28 -0.20 -0.55 8.43 8.02 1aejA1 GLY 88 HA2 0.01 0.07 0.57 -0.51 4.01 4.16 1aejA1 GLY 88 HA3 0.01 0.10 0.24 -0.51 4.01 3.85 1aejA1 PHE 89 H 0.24 0.51 -0.06 -0.55 8.34 8.47 1aejA1 PHE 89 HA 0.17 0.02 0.35 -0.75 4.62 4.40 1aejA1 PHE 89 HB2 0.35 0.03 0.05 -0.04 3.15 3.54 1aejA1 PHE 89 HB3 0.28 0.10 0.16 -0.04 3.06 3.56 1aejA1 PHE 89 HD2 0.30 0.00 -0.16 -0.04 7.28 7.38 1aejA1 PHE 89 HE2 0.19 -0.02 -0.07 -0.04 7.38 7.43 1aejA1 PHE 89 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1aejA1 LYS 90 H 0.34 0.61 -0.06 -0.55 8.42 8.76 1aejA1 LYS 90 HA 0.09 0.02 0.51 -0.75 4.32 4.19 1aejA1 LYS 90 HB2 0.15 0.06 0.12 -0.04 1.87 2.16 1aejA1 LYS 90 HB3 0.09 -0.03 0.03 -0.04 1.79 1.85 1aejA1 LYS 90 HG2 0.34 -0.03 0.01 -0.04 1.46 1.73 1aejA1 LYS 90 HG3 0.34 0.15 0.07 -0.04 1.46 1.98 1aejA1 LYS 90 HD2 0.11 -0.01 0.01 -0.04 1.69 1.76 1aejA1 LYS 90 HD3 0.17 -0.01 -0.01 -0.04 1.68 1.79 1aejA1 LYS 90 HE2 0.13 -0.00 -0.07 -0.04 2.99 3.02 1aejA1 LYS 90 HE3 0.11 -0.02 -0.03 -0.04 2.99 3.00 1aejA1 PHE 91 H 0.09 0.32 -0.40 -0.55 8.34 7.80 1aejA1 PHE 91 HA -0.32 0.02 0.49 -0.75 4.62 4.06 1aejA1 PHE 91 HB2 -0.82 0.03 0.15 -0.04 3.15 2.46 1aejA1 PHE 91 HB3 -0.28 0.17 0.19 -0.04 3.06 3.11 1aejA1 PHE 91 HD2 -0.93 0.01 -0.14 -0.04 7.28 6.18 1aejA1 PHE 91 HE2 -0.21 0.02 -0.11 -0.04 7.38 7.04 1aejA1 PHE 91 HZ -0.13 0.03 -0.15 -0.04 7.32 7.03 1aejA1 LEU 92 H 0.07 0.51 -0.12 -0.55 8.37 8.29 1aejA1 LEU 92 HA -0.10 0.05 0.56 -0.75 4.35 4.10 1aejA1 LEU 92 HB2 -0.00 0.11 0.08 -0.04 1.64 1.78 1aejA1 LEU 92 HB3 -0.05 -0.09 -0.00 -0.04 1.64 1.46 1aejA1 LEU 92 HG 0.19 0.10 -0.00 -0.04 1.64 1.88 1aejA1 LEU 92 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.92 1aejA1 LEU 92 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 1aejA1 GLU 93 H -0.18 0.41 -0.30 -0.55 8.60 7.99 1aejA1 GLU 93 HA -0.17 -0.04 0.34 -0.75 4.29 3.67 1aejA1 GLU 93 HB2 -0.29 0.15 0.13 -0.04 2.09 2.04 1aejA1 GLU 93 HB3 -0.11 0.13 0.14 -0.04 1.99 2.11 1aejA1 GLU 93 HG2 -0.08 -0.04 -0.08 -0.04 2.34 2.10 1aejA1 GLU 93 HG3 -0.15 -0.03 -0.00 -0.04 2.34 2.11 1aejA1 PRO 94 HA -0.11 0.02 0.58 -0.51 4.44 4.42 1aejA1 PRO 94 HB2 -0.20 0.04 -0.02 -0.04 2.28 2.06 1aejA1 PRO 94 HB3 -0.14 -0.01 0.08 -0.04 2.02 1.91 1aejA1 PRO 94 HG2 -0.28 0.28 0.07 -0.04 2.03 2.06 1aejA1 PRO 94 HG3 -0.17 -0.01 0.08 -0.04 2.03 1.89 1aejA1 PRO 94 HD2 -0.13 0.33 0.13 -0.04 3.68 3.96 1aejA1 PRO 94 HD3 -0.10 0.04 0.02 -0.04 3.65 3.58 1aejA1 ILE 95 H -0.17 0.31 -0.32 -0.55 8.25 7.52 1aejA1 ILE 95 HA -0.04 0.02 0.46 -0.75 4.18 3.86 1aejA1 ILE 95 HB -0.13 0.18 0.14 -0.04 1.89 2.04 1aejA1 ILE 95 HG12 -0.11 -0.04 -0.09 -0.04 1.49 1.22 1aejA1 ILE 95 HG13 -0.22 -0.06 -0.05 -0.04 1.21 0.85 1aejA1 ILE 95 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1aejA1 ILE 95 HD13 -0.28 0.01 -0.03 -0.04 0.88 0.54 1aejA1 HIS 96 H -0.05 0.50 -0.11 -0.55 8.41 8.20 1aejA1 HIS 96 HA -0.16 0.08 0.34 -0.75 4.63 4.13 1aejA1 HIS 96 HB2 -0.18 0.03 0.03 -0.04 3.26 3.10 1aejA1 HIS 96 HB3 -0.15 0.03 -0.09 -0.04 3.20 2.95 1aejA1 HIS 96 HD2 -0.22 0.14 0.04 -0.04 6.97 6.88 1aejA1 HIS 96 HE1 -0.17 -0.17 -0.08 -0.04 7.75 7.28 1aejA1 LYS 97 H -0.06 0.47 -0.16 -0.55 8.42 8.12 1aejA1 LYS 97 HA -0.12 0.02 0.52 -0.75 4.32 3.99 1aejA1 LYS 97 HB2 -0.10 0.17 0.13 -0.04 1.87 2.03 1aejA1 LYS 97 HB3 -0.10 -0.06 -0.03 -0.04 1.79 1.57 1aejA1 LYS 97 HG2 -0.08 0.17 -0.00 -0.04 1.46 1.50 1aejA1 LYS 97 HG3 -0.08 -0.06 -0.02 -0.04 1.46 1.26 1aejA1 LYS 97 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 1aejA1 LYS 97 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.55 1aejA1 LYS 97 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.83 1aejA1 LYS 97 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.83 1aejA1 GLU 98 H -0.13 0.41 -0.23 -0.55 8.60 8.10 1aejA1 GLU 98 HA -0.27 0.03 0.58 -0.75 4.29 3.88 1aejA1 GLU 98 HB2 -0.22 0.00 0.10 -0.04 2.09 1.93 1aejA1 GLU 98 HB3 -0.26 0.08 0.14 -0.04 1.99 1.91 1aejA1 GLU 98 HG2 -1.42 -0.00 -0.17 -0.04 2.34 0.71 1aejA1 GLU 98 HG3 -0.43 -0.04 0.08 -0.04 2.34 1.90 1aejA1 PHE 99 H -0.10 0.52 -0.20 -0.55 8.34 8.01 1aejA1 PHE 99 HA -0.18 0.16 0.90 -0.75 4.62 4.74 1aejA1 PHE 99 HB2 -0.56 0.04 0.20 -0.04 3.15 2.80 1aejA1 PHE 99 HB3 -1.28 -0.14 0.13 -0.04 3.06 1.72 1aejA1 PHE 99 HD2 0.09 0.08 0.03 -0.04 7.28 7.44 1aejA1 PHE 99 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.27 1aejA1 PHE 99 HZ -0.03 -0.00 -0.11 -0.04 7.32 7.14 1aejA1 PRO 100 HA -0.14 0.21 0.36 -0.51 4.44 4.36 1aejA1 PRO 100 HB2 -0.05 -0.06 0.07 -0.04 2.28 2.19 1aejA1 PRO 100 HB3 -0.11 0.13 0.11 -0.04 2.02 2.11 1aejA1 PRO 100 HG2 0.09 -0.06 -0.00 -0.04 2.03 2.01 1aejA1 PRO 100 HG3 -0.01 0.05 0.03 -0.04 2.03 2.05 1aejA1 PRO 100 HD2 0.07 0.04 0.04 -0.04 3.68 3.78 1aejA1 PRO 100 HD3 -0.11 0.32 -0.42 -0.04 3.65 3.41 1aejA1 TRP 101 H 0.03 0.07 -0.38 -0.55 7.97 7.14 1aejA1 TRP 101 HE1 0.27 0.05 0.02 -0.04 10.20 10.51 1aejA1 TRP 101 HA 0.04 0.10 0.57 -0.75 4.62 4.57 1aejA1 TRP 101 HB2 0.03 -0.05 -0.00 -0.04 3.23 3.16 1aejA1 TRP 101 HB3 0.02 0.01 0.03 -0.04 3.23 3.25 1aejA1 TRP 101 HD1 0.04 0.04 -0.01 -0.04 7.22 7.26 1aejA1 TRP 101 HE3 0.01 -0.03 -0.53 -0.04 7.59 7.00 1aejA1 TRP 101 HZ2 -0.18 0.06 -0.03 -0.04 7.44 7.25 1aejA1 TRP 101 HZ3 -0.38 -0.08 -0.09 -0.04 7.13 6.55 1aejA1 TRP 101 HH2 -0.75 -0.08 -0.28 -0.04 7.19 6.04 1aejA1 ILE 102 H -0.71 0.39 -0.18 -0.55 8.25 7.20 1aejA1 ILE 102 HA 0.20 -0.05 0.71 -0.75 4.18 4.28 1aejA1 ILE 102 HB -1.19 -0.05 0.07 -0.04 1.89 0.68 1aejA1 ILE 102 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.42 1aejA1 ILE 102 HG13 0.29 -0.09 0.07 -0.04 1.21 1.44 1aejA1 ILE 102 HG23 -0.49 0.11 0.01 -0.04 0.93 0.53 1aejA1 ILE 102 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 1aejA1 SER 103 H 0.14 0.06 0.19 -0.55 8.46 8.31 1aejA1 SER 103 HA 0.04 0.21 0.72 -0.75 4.49 4.71 1aejA1 SER 103 HB2 -0.05 -0.14 0.02 -0.04 3.95 3.74 1aejA1 SER 103 HB3 0.03 0.11 0.22 -0.04 3.93 4.25 1aejA1 SER 104 H -0.06 0.19 0.13 -0.55 8.46 8.17 1aejA1 SER 104 HA -0.58 0.12 0.39 -0.75 4.49 3.67 1aejA1 SER 104 HB2 -0.10 -0.00 0.21 -0.04 3.95 4.02 1aejA1 SER 104 HB3 -0.38 0.02 0.09 -0.04 3.93 3.62 1aejA1 GLY 105 H -0.12 0.16 -0.17 -0.55 8.43 7.76 1aejA1 GLY 105 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 1aejA1 GLY 105 HA3 -0.03 0.27 0.21 -0.51 4.01 3.95 1aejA1 ASP 106 H -0.03 0.06 -0.42 -0.55 8.40 7.46 1aejA1 ASP 106 HA 0.34 0.11 0.41 -0.75 4.63 4.74 1aejA1 ASP 106 HB2 0.14 0.09 0.08 -0.04 2.71 2.98 1aejA1 ASP 106 HB3 0.48 0.01 -0.08 -0.04 2.70 3.06 1aejA1 LEU 107 H -0.20 0.58 -0.16 -0.55 8.37 8.04 1aejA1 LEU 107 HA -0.20 0.00 0.45 -0.75 4.35 3.85 1aejA1 LEU 107 HB2 -0.51 0.05 -0.00 -0.04 1.64 1.14 1aejA1 LEU 107 HB3 -0.61 0.06 0.09 -0.04 1.64 1.13 1aejA1 LEU 107 HG -0.20 -0.03 -0.25 -0.04 1.64 1.13 1aejA1 LEU 107 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.56 1aejA1 LEU 107 HD23 -0.51 0.03 -0.10 -0.04 0.89 0.27 1aejA1 PHE 108 H -0.35 0.63 -0.05 -0.55 8.34 8.01 1aejA1 PHE 108 HA -0.03 0.01 0.37 -0.75 4.62 4.22 1aejA1 PHE 108 HB2 0.03 0.08 0.06 -0.04 3.15 3.28 1aejA1 PHE 108 HB3 -0.00 -0.01 -0.07 -0.04 3.06 2.93 1aejA1 PHE 108 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.13 1aejA1 PHE 108 HE2 0.14 -0.02 -0.10 -0.04 7.38 7.36 1aejA1 PHE 108 HZ 0.45 0.01 -0.09 -0.04 7.32 7.65 1aejA1 SER 109 H 0.18 0.60 -0.14 -0.55 8.46 8.56 1aejA1 SER 109 HA 0.12 0.06 0.47 -0.75 4.49 4.38 1aejA1 SER 109 HB2 0.25 -0.02 0.08 -0.04 3.95 4.21 1aejA1 SER 109 HB3 0.18 0.05 0.13 -0.04 3.93 4.24 1aejA1 LEU 110 H 0.00 0.60 -0.09 -0.55 8.37 8.33 1aejA1 LEU 110 HA -0.59 0.01 0.48 -0.75 4.35 3.49 1aejA1 LEU 110 HB2 -1.27 0.01 0.09 -0.04 1.64 0.43 1aejA1 LEU 110 HB3 -0.40 0.11 0.14 -0.04 1.64 1.45 1aejA1 LEU 110 HG -0.48 -0.01 -0.19 -0.04 1.64 0.92 1aejA1 LEU 110 HD13 -0.89 -0.02 0.00 -0.04 0.93 -0.03 1aejA1 LEU 110 HD23 -0.57 -0.01 -0.06 -0.04 0.89 0.20 1aejA1 GLY 111 H -0.08 0.61 -0.19 -0.55 8.43 8.22 1aejA1 GLY 111 HA2 -0.11 -0.03 0.41 -0.51 4.01 3.77 1aejA1 GLY 111 HA3 -0.02 0.10 0.27 -0.51 4.01 3.86 1aejA1 GLY 112 H 0.06 0.40 -0.23 -0.55 8.43 8.12 1aejA1 GLY 112 HA2 0.14 -0.01 0.23 -0.51 4.01 3.87 1aejA1 GLY 112 HA3 0.26 0.09 0.29 -0.51 4.01 4.14 1aejA1 VAL 113 H 0.07 0.52 -0.09 -0.55 8.24 8.19 1aejA1 VAL 113 HA 0.25 0.03 0.40 -0.75 4.13 4.06 1aejA1 VAL 113 HB -0.08 0.05 0.18 -0.04 2.12 2.23 1aejA1 VAL 113 HG13 0.25 -0.03 -0.08 -0.04 0.97 1.07 1aejA1 VAL 113 HG23 0.19 0.04 -0.01 -0.04 0.95 1.14 1aejA1 THR 114 H -0.08 0.64 -0.22 -0.55 8.28 8.08 1aejA1 THR 114 HA -0.11 -0.02 0.28 -0.75 4.39 3.79 1aejA1 THR 114 HB -0.26 0.09 0.10 -0.04 4.32 4.20 1aejA1 THR 114 HG23 -0.79 -0.03 -0.09 -0.04 1.22 0.27 1aejA1 ALA 115 H -0.06 0.58 -0.17 -0.55 8.40 8.20 1aejA1 ALA 115 HA -0.06 -0.02 0.41 -0.75 4.34 3.92 1aejA1 ALA 115 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1aejA1 VAL 116 H 0.00 0.51 -0.19 -0.55 8.24 8.00 1aejA1 VAL 116 HA -0.13 -0.00 0.31 -0.75 4.13 3.55 1aejA1 VAL 116 HB -0.06 0.12 0.12 -0.04 2.12 2.27 1aejA1 VAL 116 HG13 -0.72 -0.00 -0.16 -0.04 0.97 0.04 1aejA1 VAL 116 HG23 -0.14 0.02 0.01 -0.04 0.95 0.80 1aejA1 GLN 117 H -0.01 0.53 -0.09 -0.55 8.47 8.35 1aejA1 GLN 117 HE21 0.06 0.25 -0.01 -0.04 6.97 7.22 1aejA1 GLN 117 HE22 0.18 -0.07 -0.18 -0.04 7.69 7.59 1aejA1 GLN 117 HA -0.07 0.14 0.29 -0.75 4.36 3.97 1aejA1 GLN 117 HB2 0.20 0.02 0.05 -0.04 2.15 2.39 1aejA1 GLN 117 HB3 0.12 -0.10 -0.06 -0.04 2.02 1.94 1aejA1 GLN 117 HG2 0.01 0.19 -0.02 -0.04 2.40 2.54 1aejA1 GLN 117 HG3 0.11 0.26 0.09 -0.04 2.39 2.81 1aejA1 GLU 118 H 0.01 0.65 -0.12 -0.55 8.60 8.59 1aejA1 GLU 118 HA 0.05 -0.05 0.56 -0.75 4.29 4.10 1aejA1 GLU 118 HB2 -0.03 0.12 0.12 -0.04 2.09 2.26 1aejA1 GLU 118 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 1aejA1 GLU 118 HG2 -0.08 0.17 0.09 -0.04 2.34 2.47 1aejA1 GLU 118 HG3 -0.10 -0.06 0.03 -0.04 2.34 2.17 1aejA1 MET 119 H -0.00 0.55 -0.25 -0.55 8.47 8.22 1aejA1 MET 119 HA 0.05 0.16 0.73 -0.75 4.52 4.70 1aejA1 MET 119 HB2 0.04 0.07 0.08 -0.04 2.15 2.30 1aejA1 MET 119 HB3 0.08 -0.20 0.02 -0.04 2.03 1.89 1aejA1 MET 119 HG2 0.04 0.13 0.04 -0.04 2.63 2.80 1aejA1 MET 119 HG3 0.02 0.07 0.01 -0.04 2.56 2.62 1aejA1 MET 119 HE3 0.05 -0.00 -0.33 -0.04 2.10 1.78 1aejA1 GLN 120 H 0.03 0.26 -0.87 -0.55 8.47 7.34 1aejA1 GLN 120 HE21 0.05 -0.07 0.01 -0.04 6.97 6.93 1aejA1 GLN 120 HE22 0.06 0.10 -0.03 -0.04 7.69 7.78 1aejA1 GLN 120 HA 0.04 0.20 0.30 -0.75 4.36 4.13 1aejA1 GLN 120 HB2 0.14 -0.04 0.35 -0.04 2.15 2.57 1aejA1 GLN 120 HB3 0.08 -0.06 0.13 -0.04 2.02 2.12 1aejA1 GLN 120 HG2 0.09 0.18 -0.66 -0.04 2.40 1.96 1aejA1 GLN 120 HG3 0.11 -0.07 0.04 -0.04 2.39 2.44 1aejA1 GLY 121 H -0.12 0.45 -0.11 -0.55 8.43 8.10 1aejA1 GLY 121 HA2 -0.60 0.05 0.39 -0.51 4.01 3.34 1aejA1 GLY 121 HA3 -0.93 0.00 0.20 -0.51 4.01 2.77 1aejA1 PRO 122 HA -0.08 0.04 0.53 -0.51 4.44 4.42 1aejA1 PRO 122 HB2 -0.10 0.11 0.01 -0.04 2.28 2.26 1aejA1 PRO 122 HB3 -0.16 -0.09 0.06 -0.04 2.02 1.80 1aejA1 PRO 122 HG2 -0.31 0.04 -0.08 -0.04 2.03 1.63 1aejA1 PRO 122 HG3 -0.46 0.06 0.10 -0.04 2.03 1.70 1aejA1 PRO 122 HD2 -1.42 0.08 0.09 -0.04 3.68 2.38 1aejA1 PRO 122 HD3 -1.85 0.10 0.13 -0.04 3.65 1.98 1aejA1 LYS 123 H -0.02 0.04 0.09 -0.55 8.42 7.98 1aejA1 LYS 123 HA 0.01 0.09 0.57 -0.75 4.32 4.24 1aejA1 LYS 123 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 1aejA1 LYS 123 HB3 0.01 0.00 -0.10 -0.04 1.79 1.66 1aejA1 LYS 123 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 1aejA1 LYS 123 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1aejA1 LYS 123 HD2 0.02 0.08 -0.03 -0.04 1.69 1.72 1aejA1 LYS 123 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1aejA1 LYS 123 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1aejA1 LYS 123 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1aejA1 ILE 124 H 0.08 0.14 0.05 -0.55 8.25 7.97 1aejA1 ILE 124 HA 0.05 0.21 0.87 -0.75 4.18 4.56 1aejA1 ILE 124 HB 0.19 -0.08 0.10 -0.04 1.89 2.06 1aejA1 ILE 124 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 1aejA1 ILE 124 HG13 0.30 -0.03 -0.05 -0.04 1.21 1.39 1aejA1 ILE 124 HG23 0.16 0.07 -0.06 -0.04 0.93 1.06 1aejA1 ILE 124 HD13 0.07 0.02 -0.22 -0.04 0.88 0.71 1aejA1 PRO 125 HA 0.01 0.19 0.51 -0.51 4.44 4.64 1aejA1 PRO 125 HB2 -0.06 0.00 -0.01 -0.04 2.28 2.17 1aejA1 PRO 125 HB3 -0.08 0.01 -0.06 -0.04 2.02 1.86 1aejA1 PRO 125 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.96 1aejA1 PRO 125 HG3 -0.03 0.01 -0.06 -0.04 2.03 1.91 1aejA1 PRO 125 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 1aejA1 PRO 125 HD3 0.00 0.17 -0.18 -0.04 3.65 3.60 1aejA1 TRP 126 H 0.13 0.57 0.30 -0.55 7.97 8.42 1aejA1 TRP 126 HE1 0.01 -0.05 -0.10 -0.04 10.20 10.02 1aejA1 TRP 126 HA -0.06 0.17 0.76 -0.75 4.62 4.74 1aejA1 TRP 126 HB2 0.13 0.11 -0.08 -0.04 3.23 3.35 1aejA1 TRP 126 HB3 0.24 -0.07 0.07 -0.04 3.23 3.42 1aejA1 TRP 126 HD1 0.01 0.07 -0.07 -0.04 7.22 7.19 1aejA1 TRP 126 HE3 0.48 -0.05 -0.25 -0.04 7.59 7.73 1aejA1 TRP 126 HZ2 0.00 -0.02 0.05 -0.04 7.44 7.44 1aejA1 TRP 126 HZ3 -0.54 -0.08 -0.13 -0.04 7.13 6.34 1aejA1 TRP 126 HH2 -0.08 -0.09 -0.05 -0.04 7.19 6.92 1aejA1 ARG 127 H -0.83 0.25 0.08 -0.55 8.46 7.41 1aejA1 ARG 127 HA -0.77 0.15 1.05 -0.75 4.34 4.02 1aejA1 ARG 127 HB2 -0.62 0.02 0.01 -0.04 1.90 1.27 1aejA1 ARG 127 HB3 -0.65 0.12 -0.05 -0.04 1.80 1.18 1aejA1 ARG 127 HG2 -0.57 -0.02 -0.24 -0.04 1.67 0.80 1aejA1 ARG 127 HG3 -0.54 -0.01 -0.23 -0.04 1.67 0.85 1aejA1 ARG 127 HD2 -1.96 0.01 -0.10 -0.04 3.22 1.12 1aejA1 ARG 127 HD3 -0.87 0.12 -0.12 -0.04 3.22 2.30 1aejA1 CYS 128 H -0.71 0.15 0.08 -0.55 8.50 7.47 1aejA1 CYS 128 HA -0.95 0.21 0.93 -0.75 4.58 4.02 1aejA1 CYS 128 HB2 -0.08 -0.11 0.17 -0.04 2.97 2.90 1aejA1 CYS 128 HB3 -0.79 0.01 0.04 -0.04 2.97 2.19 1aejA1 GLY 129 H -0.01 0.08 0.15 -0.55 8.43 8.11 1aejA1 GLY 129 HA2 0.05 0.19 -0.06 -0.51 4.01 3.68 1aejA1 GLY 129 HA3 0.01 0.26 0.58 -0.51 4.01 4.34 1aejA1 ARG 130 H -0.08 0.01 0.01 -0.55 8.46 7.84 1aejA1 ARG 130 HA -0.45 0.13 0.63 -0.75 4.34 3.90 1aejA1 ARG 130 HB2 -0.08 -0.25 -0.01 -0.04 1.90 1.52 1aejA1 ARG 130 HB3 -0.27 0.32 0.01 -0.04 1.80 1.82 1aejA1 ARG 130 HG2 -0.08 0.01 -0.12 -0.04 1.67 1.45 1aejA1 ARG 130 HG3 -0.08 0.00 -0.12 -0.04 1.67 1.43 1aejA1 ARG 130 HD2 0.05 -0.18 -0.67 -0.04 3.22 2.38 1aejA1 ARG 130 HD3 0.02 0.05 -0.39 -0.04 3.22 2.87 1aejA1 VAL 131 H -1.26 0.28 0.14 -0.55 8.24 6.85 1aejA1 VAL 131 HA -0.12 0.03 0.83 -0.75 4.13 4.11 1aejA1 VAL 131 HB -0.18 0.01 0.08 -0.04 2.12 1.99 1aejA1 VAL 131 HG13 0.04 0.04 -0.09 -0.04 0.97 0.91 1aejA1 VAL 131 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.84 1aejA1 ASP 132 H -0.04 0.07 0.17 -0.55 8.40 8.05 1aejA1 ASP 132 HA -0.02 0.17 0.47 -0.75 4.63 4.50 1aejA1 ASP 132 HB2 0.03 -0.01 0.16 -0.04 2.71 2.85 1aejA1 ASP 132 HB3 0.06 0.10 0.05 -0.04 2.70 2.88 1aejA1 THR 133 H 0.12 0.39 0.34 -0.55 8.28 8.59 1aejA1 THR 133 HA 0.12 0.19 0.89 -0.75 4.39 4.84 1aejA1 THR 133 HB 0.15 0.00 0.15 -0.04 4.32 4.57 1aejA1 THR 133 HG23 0.21 0.07 -0.08 -0.04 1.22 1.38 1aejA1 PRO 134 HA 0.10 0.11 0.42 -0.51 4.44 4.56 1aejA1 PRO 134 HB2 -0.03 -0.10 -0.04 -0.04 2.28 2.07 1aejA1 PRO 134 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1aejA1 PRO 134 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 1aejA1 PRO 134 HG3 0.06 0.09 0.07 -0.04 2.03 2.20 1aejA1 PRO 134 HD2 0.08 0.10 0.18 -0.04 3.68 3.99 1aejA1 PRO 134 HD3 0.10 0.19 0.25 -0.04 3.65 4.15 1aejA1 GLU 135 H -0.36 0.17 0.17 -0.55 8.60 8.04 1aejA1 GLU 135 HA -1.90 0.09 0.28 -0.75 4.29 2.01 1aejA1 GLU 135 HB2 -0.85 0.03 0.18 -0.04 2.09 1.41 1aejA1 GLU 135 HB3 -0.37 0.00 0.12 -0.04 1.99 1.70 1aejA1 GLU 135 HG2 -0.28 0.05 -0.05 -0.04 2.34 2.01 1aejA1 GLU 135 HG3 -0.67 -0.03 0.12 -0.04 2.34 1.72 1aejA1 ASP 136 H -0.18 0.03 -0.35 -0.55 8.40 7.35 1aejA1 ASP 136 HA -0.09 0.11 0.42 -0.75 4.63 4.31 1aejA1 ASP 136 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 1aejA1 ASP 136 HB3 -0.07 -0.06 0.06 -0.04 2.70 2.60 1aejA1 THR 137 H -0.05 0.57 -0.27 -0.55 8.28 7.98 1aejA1 THR 137 HA 0.04 0.13 0.73 -0.75 4.39 4.54 1aejA1 THR 137 HB 0.12 -0.02 0.08 -0.04 4.32 4.47 1aejA1 THR 137 HG23 0.08 -0.03 0.01 -0.04 1.22 1.24 1aejA1 THR 138 H -0.03 0.28 -0.27 -0.55 8.28 7.72 1aejA1 THR 138 HA 0.14 -0.02 0.38 -0.75 4.39 4.14 1aejA1 THR 138 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1aejA1 THR 138 HG23 0.13 0.00 -0.11 -0.04 1.22 1.21 1aejA1 PRO 139 HA 0.05 0.03 0.49 -0.51 4.44 4.50 1aejA1 PRO 139 HB2 0.05 0.13 0.01 -0.04 2.28 2.43 1aejA1 PRO 139 HB3 0.07 0.00 0.11 -0.04 2.02 2.16 1aejA1 PRO 139 HG2 0.09 -0.01 0.01 -0.04 2.03 2.07 1aejA1 PRO 139 HG3 0.10 -0.00 0.06 -0.04 2.03 2.15 1aejA1 PRO 139 HD2 0.14 -0.05 0.18 -0.04 3.68 3.91 1aejA1 PRO 139 HD3 0.12 0.21 0.23 -0.04 3.65 4.17 1aejA1 ASP 140 H 0.03 0.08 0.12 -0.55 8.40 8.08 1aejA1 ASP 140 HA 0.03 0.06 0.65 -0.75 4.63 4.62 1aejA1 ASP 140 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1aejA1 ASP 140 HB3 0.02 0.10 0.05 -0.04 2.70 2.83 1aejA1 ASN 141 H 0.03 0.09 0.10 -0.55 8.53 8.20 1aejA1 ASN 141 HD21 0.03 0.14 -0.01 -0.04 7.03 7.15 1aejA1 ASN 141 HD22 0.02 -0.03 0.07 -0.04 7.74 7.76 1aejA1 ASN 141 HA 0.03 0.04 0.54 -0.75 4.76 4.61 1aejA1 ASN 141 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 1aejA1 ASN 141 HB3 0.03 -0.05 0.07 -0.04 2.79 2.79 1aejA1 GLY 142 H 0.02 0.05 0.17 -0.55 8.43 8.13 1aejA1 GLY 142 HA2 0.04 0.01 0.33 -0.51 4.01 3.87 1aejA1 GLY 142 HA3 0.04 0.19 0.72 -0.51 4.01 4.45 1aejA1 ARG 143 H 0.03 0.10 -0.03 -0.55 8.46 8.01 1aejA1 ARG 143 HA 0.09 0.23 0.94 -0.75 4.34 4.85 1aejA1 ARG 143 HB2 0.02 -0.06 0.02 -0.04 1.90 1.84 1aejA1 ARG 143 HB3 0.04 0.12 0.09 -0.04 1.80 2.00 1aejA1 ARG 143 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.57 1aejA1 ARG 143 HG3 0.03 0.04 -0.25 -0.04 1.67 1.45 1aejA1 ARG 143 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1aejA1 ARG 143 HD3 0.01 0.26 -0.00 -0.04 3.22 3.45 1aejA1 LEU 144 H 0.01 -0.12 -0.07 -0.55 8.37 7.65 1aejA1 LEU 144 HA 0.01 0.29 0.74 -0.75 4.35 4.63 1aejA1 LEU 144 HB2 -0.14 -0.14 0.03 -0.04 1.64 1.34 1aejA1 LEU 144 HB3 -0.35 0.09 0.01 -0.04 1.64 1.35 1aejA1 LEU 144 HG -0.19 -0.09 -0.17 -0.04 1.64 1.15 1aejA1 LEU 144 HD13 -0.49 -0.00 -0.10 -0.04 0.93 0.30 1aejA1 LEU 144 HD23 -0.68 0.08 -0.14 -0.04 0.89 0.11 1aejA1 PRO 145 HA -0.20 0.04 0.26 -0.51 4.44 4.03 1aejA1 PRO 145 HB2 -0.22 0.06 -0.04 -0.04 2.28 2.04 1aejA1 PRO 145 HB3 -1.89 0.04 0.02 -0.04 2.02 0.15 1aejA1 PRO 145 HG2 0.05 -0.00 -0.01 -0.04 2.03 2.02 1aejA1 PRO 145 HG3 -0.18 0.04 0.01 -0.04 2.03 1.86 1aejA1 PRO 145 HD2 -0.05 0.08 0.11 -0.04 3.68 3.78 1aejA1 PRO 145 HD3 -0.17 0.23 0.18 -0.04 3.65 3.85 1aejA1 ASP 146 H 0.16 0.10 0.11 -0.55 8.40 8.22 1aejA1 ASP 146 HA 0.02 0.19 0.79 -0.75 4.63 4.88 1aejA1 ASP 146 HB2 -0.32 -0.05 0.01 -0.04 2.71 2.31 1aejA1 ASP 146 HB3 -0.07 -0.09 0.05 -0.04 2.70 2.54 1aejA1 ALA 147 H 0.04 0.24 0.14 -0.55 8.40 8.27 1aejA1 ALA 147 HA -0.00 0.21 0.74 -0.75 4.34 4.53 1aejA1 ALA 147 HB3 -0.15 0.03 0.08 -0.04 1.41 1.33 1aejA1 ASP 148 H 0.00 0.10 -0.08 -0.55 8.40 7.88 1aejA1 ASP 148 HA 0.06 0.15 0.56 -0.75 4.63 4.64 1aejA1 ASP 148 HB2 0.05 0.04 0.22 -0.04 2.71 2.98 1aejA1 ASP 148 HB3 0.14 0.03 0.12 -0.04 2.70 2.95 1aejA1 LYS 149 H -0.03 0.22 -0.61 -0.55 8.42 7.45 1aejA1 LYS 149 HA -0.05 0.28 0.98 -0.75 4.32 4.78 1aejA1 LYS 149 HB2 -0.32 0.08 -0.11 -0.04 1.87 1.49 1aejA1 LYS 149 HB3 -0.23 -0.16 0.12 -0.04 1.79 1.48 1aejA1 LYS 149 HG2 -0.38 -0.14 -0.46 -0.04 1.46 0.44 1aejA1 LYS 149 HG3 -1.57 0.04 -0.12 -0.04 1.46 -0.23 1aejA1 LYS 149 HD2 -0.32 -0.05 -0.01 -0.04 1.69 1.27 1aejA1 LYS 149 HD3 -0.18 0.11 -0.08 -0.04 1.68 1.49 1aejA1 LYS 149 HE2 -0.40 0.01 -0.04 -0.04 2.99 2.51 1aejA1 LYS 149 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.83 1aejA1 ASP 150 H 0.10 0.09 0.11 -0.55 8.40 8.15 1aejA1 ASP 150 HA 0.14 0.34 0.86 -0.75 4.63 5.21 1aejA1 ASP 150 HB2 0.12 -0.02 0.12 -0.04 2.71 2.90 1aejA1 ASP 150 HB3 0.11 0.12 -0.05 -0.04 2.70 2.84 1aejA1 ALA 151 H 0.15 0.24 0.14 -0.55 8.40 8.38 1aejA1 ALA 151 HA 0.28 0.11 0.23 -0.75 4.34 4.20 1aejA1 ALA 151 HB3 0.15 0.06 0.08 -0.04 1.41 1.66 1aejA1 GLY 152 H 0.13 0.12 -0.12 -0.55 8.43 8.01 1aejA1 GLY 152 HA2 0.08 0.08 0.42 -0.51 4.01 4.08 1aejA1 GLY 152 HA3 0.10 0.08 0.29 -0.51 4.01 3.97 1aejA1 TYR 153 H 0.26 0.10 -0.25 -0.55 8.29 7.85 1aejA1 TYR 153 HA 0.12 0.09 0.46 -0.75 4.56 4.48 1aejA1 TYR 153 HB2 0.09 -0.05 0.10 -0.04 3.06 3.16 1aejA1 TYR 153 HB3 0.11 0.17 0.13 -0.04 2.98 3.35 1aejA1 TYR 153 HD2 0.08 0.01 -0.12 -0.04 7.15 7.08 1aejA1 TYR 153 HE2 -0.02 0.09 -0.03 -0.04 6.85 6.86 1aejA1 VAL 154 H 0.34 0.41 -0.10 -0.55 8.24 8.34 1aejA1 VAL 154 HA 0.23 0.07 0.43 -0.75 4.13 4.10 1aejA1 VAL 154 HB 0.33 0.02 0.06 -0.04 2.12 2.48 1aejA1 VAL 154 HG13 0.27 0.01 -0.15 -0.04 0.97 1.07 1aejA1 VAL 154 HG23 0.28 0.04 -0.08 -0.04 0.95 1.15 1aejA1 ARG 155 H 0.26 0.56 -0.17 -0.55 8.46 8.56 1aejA1 ARG 155 HA 0.29 0.01 0.23 -0.75 4.34 4.11 1aejA1 ARG 155 HB2 0.10 -0.03 0.08 -0.04 1.90 2.01 1aejA1 ARG 155 HB3 0.09 0.07 0.17 -0.04 1.80 2.09 1aejA1 ARG 155 HG2 0.06 0.05 -0.17 -0.04 1.67 1.56 1aejA1 ARG 155 HG3 0.08 -0.04 -0.00 -0.04 1.67 1.67 1aejA1 ARG 155 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1aejA1 ARG 155 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 1aejA1 THR 156 H 0.10 0.43 -0.20 -0.55 8.28 8.06 1aejA1 THR 156 HA 0.04 0.01 0.34 -0.75 4.39 4.03 1aejA1 THR 156 HB 0.01 0.05 0.23 -0.04 4.32 4.56 1aejA1 THR 156 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1aejA1 PHE 157 H -0.05 0.70 0.02 -0.55 8.34 8.45 1aejA1 PHE 157 HA -0.17 0.02 0.43 -0.75 4.62 4.14 1aejA1 PHE 157 HB2 -0.66 -0.06 0.09 -0.04 3.15 2.48 1aejA1 PHE 157 HB3 -0.32 0.04 0.16 -0.04 3.06 2.91 1aejA1 PHE 157 HD2 -0.57 -0.03 -0.10 -0.04 7.28 6.54 1aejA1 PHE 157 HE2 -0.32 0.14 -0.09 -0.04 7.38 7.07 1aejA1 PHE 157 HZ -0.05 0.14 0.10 -0.04 7.32 7.47 1aejA1 PHE 158 H 0.30 0.53 -0.22 -0.55 8.34 8.41 1aejA1 PHE 158 HA -0.11 0.07 0.36 -0.75 4.62 4.19 1aejA1 PHE 158 HB2 0.14 0.16 0.08 -0.04 3.15 3.49 1aejA1 PHE 158 HB3 0.09 -0.05 0.01 -0.04 3.06 3.07 1aejA1 PHE 158 HD2 0.19 0.06 0.01 -0.04 7.28 7.50 1aejA1 PHE 158 HE2 0.06 -0.00 -0.04 -0.04 7.38 7.35 1aejA1 PHE 158 HZ -0.34 0.01 -0.06 -0.04 7.32 6.89 1aejA1 GLN 159 H 0.07 0.40 -0.30 -0.55 8.47 8.10 1aejA1 GLN 159 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 1aejA1 GLN 159 HE22 0.02 0.06 0.02 -0.04 7.69 7.75 1aejA1 GLN 159 HA 0.06 0.04 0.55 -0.75 4.36 4.25 1aejA1 GLN 159 HB2 0.00 0.20 0.15 -0.04 2.15 2.46 1aejA1 GLN 159 HB3 0.01 -0.09 0.05 -0.04 2.02 1.95 1aejA1 GLN 159 HG2 0.05 -0.06 0.05 -0.04 2.40 2.41 1aejA1 GLN 159 HG3 0.08 0.39 0.14 -0.04 2.39 2.96 1aejA1 ARG 160 H -0.18 0.48 -0.17 -0.55 8.46 8.04 1aejA1 ARG 160 HA -0.24 -0.04 0.51 -0.75 4.34 3.82 1aejA1 ARG 160 HB2 -0.24 0.01 0.20 -0.04 1.90 1.83 1aejA1 ARG 160 HB3 -0.42 0.18 0.16 -0.04 1.80 1.68 1aejA1 ARG 160 HG2 -0.30 -0.16 0.20 -0.04 1.67 1.37 1aejA1 ARG 160 HG3 -0.12 -0.09 0.12 -0.04 1.67 1.54 1aejA1 ARG 160 HD2 -0.12 -0.10 0.04 -0.04 3.22 3.00 1aejA1 ARG 160 HD3 -0.16 -0.01 0.06 -0.04 3.22 3.06 1aejA1 LEU 161 H -0.08 0.22 -0.33 -0.55 8.37 7.63 1aejA1 LEU 161 HA 0.32 0.09 0.60 -0.75 4.35 4.61 1aejA1 LEU 161 HB2 0.28 -0.00 0.12 -0.04 1.64 1.99 1aejA1 LEU 161 HB3 0.37 -0.02 0.16 -0.04 1.64 2.11 1aejA1 LEU 161 HG -0.14 0.00 -0.06 -0.04 1.64 1.41 1aejA1 LEU 161 HD13 0.25 -0.01 0.02 -0.04 0.93 1.15 1aejA1 LEU 161 HD23 0.32 0.04 -0.03 -0.04 0.89 1.18 1aejA1 ASN 162 H 0.02 0.24 -0.53 -0.55 8.53 7.72 1aejA1 ASN 162 HD21 0.11 -0.01 0.05 -0.04 7.03 7.14 1aejA1 ASN 162 HD22 0.07 -0.07 0.05 -0.04 7.74 7.75 1aejA1 ASN 162 HA 0.10 0.04 0.24 -0.75 4.76 4.38 1aejA1 ASN 162 HB2 0.07 -0.09 0.01 -0.04 2.88 2.82 1aejA1 ASN 162 HB3 0.03 0.07 0.13 -0.04 2.79 2.99 1aejA1 MET 163 H 0.17 0.53 -0.20 -0.55 8.47 8.42 1aejA1 MET 163 HA 0.08 0.05 0.71 -0.75 4.52 4.61 1aejA1 MET 163 HB2 0.23 0.03 0.02 -0.04 2.15 2.40 1aejA1 MET 163 HB3 0.00 -0.13 -0.05 -0.04 2.03 1.80 1aejA1 MET 163 HG2 0.25 0.26 -0.23 -0.04 2.63 2.86 1aejA1 MET 163 HG3 0.28 -0.02 -0.06 -0.04 2.56 2.72 1aejA1 MET 163 HE3 0.11 0.04 -0.03 -0.04 2.10 2.17 1aejA1 ASN 164 H 0.05 0.09 0.11 -0.55 8.53 8.23 1aejA1 ASN 164 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1aejA1 ASN 164 HD22 0.03 0.11 0.01 -0.04 7.74 7.86 1aejA1 ASN 164 HA 0.07 0.29 0.79 -0.75 4.76 5.15 1aejA1 ASN 164 HB2 0.04 -0.09 0.15 -0.04 2.88 2.95 1aejA1 ASN 164 HB3 0.04 0.16 0.02 -0.04 2.79 2.97 1aejA1 ASP 165 H 0.06 0.21 0.11 -0.55 8.40 8.24 1aejA1 ASP 165 HA 0.25 0.12 0.05 -0.75 4.63 4.30 1aejA1 ASP 165 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 1aejA1 ASP 165 HB3 0.22 0.03 -0.07 -0.04 2.70 2.84 1aejA1 ARG 166 H 0.06 0.08 -0.13 -0.55 8.46 7.91 1aejA1 ARG 166 HA 0.06 0.10 0.42 -0.75 4.34 4.17 1aejA1 ARG 166 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 1aejA1 ARG 166 HB3 0.05 -0.02 0.07 -0.04 1.80 1.86 1aejA1 ARG 166 HG2 0.12 0.05 -0.12 -0.04 1.67 1.67 1aejA1 ARG 166 HG3 0.09 0.01 0.04 -0.04 1.67 1.77 1aejA1 ARG 166 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1aejA1 ARG 166 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 1aejA1 GLU 167 H 0.04 0.03 -0.26 -0.55 8.60 7.86 1aejA1 GLU 167 HA 0.03 0.09 0.40 -0.75 4.29 4.05 1aejA1 GLU 167 HB2 0.00 -0.05 0.14 -0.04 2.09 2.15 1aejA1 GLU 167 HB3 -0.02 0.12 0.02 -0.04 1.99 2.08 1aejA1 GLU 167 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 1aejA1 GLU 167 HG3 0.03 -0.11 0.03 -0.04 2.34 2.25 1aejA1 VAL 168 H -0.08 0.57 -0.18 -0.55 8.24 8.00 1aejA1 VAL 168 HA -0.58 0.06 0.37 -0.75 4.13 3.23 1aejA1 VAL 168 HB -0.11 0.03 -0.00 -0.04 2.12 1.99 1aejA1 VAL 168 HG13 -0.45 -0.01 -0.21 -0.04 0.97 0.26 1aejA1 VAL 168 HG23 -0.33 0.05 -0.17 -0.04 0.95 0.46 1aejA1 VAL 169 H -0.05 0.53 -0.19 -0.55 8.24 7.98 1aejA1 VAL 169 HA -0.06 0.02 0.35 -0.75 4.13 3.69 1aejA1 VAL 169 HB 0.08 0.05 0.09 -0.04 2.12 2.30 1aejA1 VAL 169 HG13 0.16 -0.02 -0.20 -0.04 0.97 0.87 1aejA1 VAL 169 HG23 -0.13 0.03 0.03 -0.04 0.95 0.84 1aejA1 ALA 170 H 0.20 0.56 -0.14 -0.55 8.40 8.47 1aejA1 ALA 170 HA 0.41 -0.01 0.43 -0.75 4.34 4.42 1aejA1 ALA 170 HB3 0.18 0.00 -0.03 -0.04 1.41 1.52 1aejA1 LEU 171 H -0.00 0.65 -0.06 -0.55 8.37 8.41 1aejA1 LEU 171 HA 0.09 0.01 0.43 -0.75 4.35 4.12 1aejA1 LEU 171 HB2 -0.21 0.19 0.18 -0.04 1.64 1.76 1aejA1 LEU 171 HB3 -0.27 -0.02 -0.04 -0.04 1.64 1.28 1aejA1 LEU 171 HG -0.08 -0.02 -0.04 -0.04 1.64 1.46 1aejA1 LEU 171 HD13 -0.21 0.00 -0.18 -0.04 0.93 0.51 1aejA1 LEU 171 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1aejA1 MET 172 H -0.17 0.58 -0.21 -0.55 8.47 8.13 1aejA1 MET 172 HA -0.52 0.01 0.33 -0.75 4.52 3.59 1aejA1 MET 172 HB2 -0.22 0.17 0.11 -0.04 2.15 2.17 1aejA1 MET 172 HB3 -0.29 0.01 -0.05 -0.04 2.03 1.67 1aejA1 MET 172 HG2 -0.07 -0.02 -0.03 -0.04 2.63 2.48 1aejA1 MET 172 HG3 -0.43 -0.06 0.06 -0.04 2.56 2.09 1aejA1 MET 172 HE3 -0.09 0.02 -0.07 -0.04 2.10 1.92 1aejA1 GLY 173 H -0.08 0.47 -0.41 -0.55 8.43 7.86 1aejA1 GLY 173 HA2 -1.07 -0.08 0.38 -0.51 4.01 2.73 1aejA1 GLY 173 HA3 -0.28 0.09 0.30 -0.51 4.01 3.61 1aejA1 ALA 174 H -0.18 0.50 -0.34 -0.55 8.40 7.84 1aejA1 ALA 174 HA -0.33 0.03 0.50 -0.75 4.34 3.79 1aejA1 ALA 174 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1aejA1 HIS 175 H -0.54 0.57 -0.27 -0.55 8.41 7.63 1aejA1 HIS 175 HA -0.15 0.14 0.60 -0.75 4.63 4.46 1aejA1 HIS 175 HB2 -0.71 0.20 0.10 -0.04 3.26 2.81 1aejA1 HIS 175 HB3 -0.07 -0.07 0.05 -0.04 3.20 3.07 1aejA1 HIS 175 HD2 -0.09 0.09 -0.13 -0.04 6.97 6.80 1aejA1 HIS 175 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.58 1aejA1 ALA 176 H -0.29 0.40 -0.39 -0.55 8.40 7.58 1aejA1 ALA 176 HA -0.01 0.02 0.59 -0.75 4.34 4.18 1aejA1 ALA 176 HB3 -0.16 -0.05 0.08 -0.04 1.41 1.23 1aejA1 LEU 177 H -0.10 0.35 -0.34 -0.55 8.37 7.73 1aejA1 LEU 177 HA -0.04 0.08 0.54 -0.75 4.35 4.17 1aejA1 LEU 177 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1aejA1 LEU 177 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.52 1aejA1 LEU 177 HG -0.17 -0.06 0.02 -0.04 1.64 1.39 1aejA1 LEU 177 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 1aejA1 LEU 177 HD23 0.00 0.00 -0.29 -0.04 0.89 0.57 1aejA1 GLY 178 H -0.01 0.73 0.38 -0.55 8.43 8.98 1aejA1 GLY 178 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1aejA1 GLY 178 HA3 0.03 -0.08 0.37 -0.51 4.01 3.82 1aejA1 LYS 179 H -0.00 0.18 0.21 -0.55 8.42 8.25 1aejA1 LYS 179 HA -0.09 0.12 0.53 -0.75 4.32 4.14 1aejA1 LYS 179 HB2 -0.15 0.00 -0.26 -0.04 1.87 1.42 1aejA1 LYS 179 HB3 -0.09 0.14 -0.27 -0.04 1.79 1.52 1aejA1 LYS 179 HG2 -0.19 -0.08 -0.18 -0.04 1.46 0.96 1aejA1 LYS 179 HG3 -0.86 -0.01 -0.49 -0.04 1.46 0.07 1aejA1 LYS 179 HD2 -0.09 0.07 -0.11 -0.04 1.69 1.51 1aejA1 LYS 179 HD3 -0.10 -0.07 -0.10 -0.04 1.68 1.37 1aejA1 LYS 179 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1aejA1 LYS 179 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1aejA1 THR 180 H -0.12 0.66 0.19 -0.55 8.28 8.46 1aejA1 THR 180 HA -0.05 0.16 0.84 -0.75 4.39 4.59 1aejA1 THR 180 HB 0.09 -0.03 -0.14 -0.04 4.32 4.20 1aejA1 THR 180 HG23 -0.08 0.02 -0.14 -0.04 1.22 0.99 1aejA1 HIS 181 H 0.10 0.20 0.14 -0.55 8.41 8.31 1aejA1 HIS 181 HA 0.01 0.15 0.94 -0.75 4.63 4.97 1aejA1 HIS 181 HB2 0.01 -0.08 0.16 -0.04 3.26 3.31 1aejA1 HIS 181 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.17 1aejA1 HIS 181 HD2 -0.05 -0.03 -0.04 -0.04 6.97 6.80 1aejA1 HIS 181 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.70 1aejA1 LEU 182 H 0.04 0.19 0.10 -0.55 8.37 8.15 1aejA1 LEU 182 HA 0.01 0.03 0.19 -0.75 4.35 3.83 1aejA1 LEU 182 HB2 0.00 0.03 -0.03 -0.04 1.64 1.60 1aejA1 LEU 182 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1aejA1 LEU 182 HG -0.03 0.03 -0.12 -0.04 1.64 1.47 1aejA1 LEU 182 HD13 -0.05 -0.05 -0.27 -0.04 0.93 0.51 1aejA1 LEU 182 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 1aejA1 LYS 183 H 0.05 0.08 -0.16 -0.55 8.42 7.83 1aejA1 LYS 183 HA 0.01 0.15 0.41 -0.75 4.32 4.13 1aejA1 LYS 183 HB2 0.02 -0.05 0.08 -0.04 1.87 1.87 1aejA1 LYS 183 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 1aejA1 LYS 183 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1aejA1 LYS 183 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1aejA1 LYS 183 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1aejA1 LYS 183 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 1aejA1 LYS 183 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1aejA1 LYS 183 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1aejA1 ASN 184 H 0.08 0.19 -0.31 -0.55 8.53 7.94 1aejA1 ASN 184 HD21 -0.22 -0.06 0.01 -0.04 7.03 6.71 1aejA1 ASN 184 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 1aejA1 ASN 184 HA 0.03 0.16 0.85 -0.75 4.76 5.04 1aejA1 ASN 184 HB2 0.11 -0.03 0.12 -0.04 2.88 3.03 1aejA1 ASN 184 HB3 0.05 0.21 -0.10 -0.04 2.79 2.90 1aejA1 SER 185 H 0.09 0.34 0.13 -0.55 8.46 8.47 1aejA1 SER 185 HA 0.09 0.35 1.11 -0.75 4.49 5.28 1aejA1 SER 185 HB2 0.28 -0.02 0.09 -0.04 3.95 4.25 1aejA1 SER 185 HB3 0.15 0.09 -0.04 -0.04 3.93 4.09 1aejA1 GLY 186 H 0.00 0.51 0.14 -0.55 8.43 8.53 1aejA1 GLY 186 HA2 -0.12 0.02 0.35 -0.51 4.01 3.74 1aejA1 GLY 186 HA3 -0.22 0.15 0.62 -0.51 4.01 4.04 1aejA1 TYR 187 H 0.05 0.10 -0.29 -0.55 8.29 7.60 1aejA1 TYR 187 HA -0.01 0.19 0.71 -0.75 4.56 4.71 1aejA1 TYR 187 HB2 -0.00 -0.05 -0.15 -0.04 3.06 2.82 1aejA1 TYR 187 HB3 -0.01 0.04 -0.16 -0.04 2.98 2.81 1aejA1 TYR 187 HD2 0.00 -0.02 -0.17 -0.04 7.15 6.93 1aejA1 TYR 187 HE2 -0.00 0.14 -0.03 -0.04 6.85 6.92 1aejA1 GLU 188 H 0.11 0.25 -0.01 -0.55 8.60 8.41 1aejA1 GLU 188 HA 0.01 0.16 0.68 -0.75 4.29 4.38 1aejA1 GLU 188 HB2 0.01 -0.11 -0.34 -0.04 2.09 1.61 1aejA1 GLU 188 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.96 1aejA1 GLU 188 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 1aejA1 GLU 188 HG3 0.01 0.11 -0.16 -0.04 2.34 2.25 1aejA1 GLY 189 H -0.05 0.42 0.18 -0.55 8.43 8.43 1aejA1 GLY 189 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1aejA1 GLY 189 HA3 0.05 0.25 0.85 -0.51 4.01 4.64 1aejA1 PRO 190 HA -0.02 0.18 0.92 -0.51 4.44 5.01 1aejA1 PRO 190 HB2 -0.00 0.07 0.18 -0.04 2.28 2.49 1aejA1 PRO 190 HB3 -0.01 0.06 0.15 -0.04 2.02 2.17 1aejA1 PRO 190 HG2 0.17 0.04 0.03 -0.04 2.03 2.22 1aejA1 PRO 190 HG3 0.07 0.03 0.10 -0.04 2.03 2.19 1aejA1 PRO 190 HD2 0.11 0.29 0.34 -0.04 3.68 4.37 1aejA1 PRO 190 HD3 0.03 0.04 0.24 -0.04 3.65 3.92 1aejA1 GLY 191 H -0.04 0.34 0.15 -0.55 8.43 8.34 1aejA1 GLY 191 HA2 0.09 0.14 0.80 -0.51 4.01 4.53 1aejA1 GLY 191 HA3 0.00 0.09 0.35 -0.51 4.01 3.94 1aejA1 GLY 192 H -0.22 0.24 -0.14 -0.55 8.43 7.76 1aejA1 GLY 192 HA2 -1.42 0.04 0.45 -0.51 4.01 2.56 1aejA1 GLY 192 HA3 -0.37 0.04 0.11 -0.51 4.01 3.28 1aejA1 ALA 193 H -0.24 0.11 0.08 -0.55 8.40 7.80 1aejA1 ALA 193 HA 0.05 0.21 0.72 -0.75 4.34 4.56 1aejA1 ALA 193 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1aejA1 ALA 194 H -0.05 0.04 -0.03 -0.55 8.40 7.81 1aejA1 ALA 194 HA 0.00 0.16 0.68 -0.75 4.34 4.43 1aejA1 ALA 194 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.51 1aejA1 ASN 195 H -0.01 0.45 -0.17 -0.55 8.53 8.25 1aejA1 ASN 195 HD21 0.00 -0.03 0.03 -0.04 7.03 7.00 1aejA1 ASN 195 HD22 -0.02 0.14 0.08 -0.04 7.74 7.90 1aejA1 ASN 195 HA -0.04 0.43 1.22 -0.75 4.76 5.63 1aejA1 ASN 195 HB2 -0.03 -0.05 0.29 -0.04 2.88 3.06 1aejA1 ASN 195 HB3 -0.05 0.03 -0.03 -0.04 2.79 2.70 1aejA1 ASN 196 H 0.01 0.07 -0.17 -0.55 8.53 7.90 1aejA1 ASN 196 HD21 0.06 -0.05 0.08 -0.04 7.03 7.08 1aejA1 ASN 196 HD22 0.05 0.48 0.20 -0.04 7.74 8.43 1aejA1 ASN 196 HA 0.02 0.09 0.29 -0.75 4.76 4.41 1aejA1 ASN 196 HB2 0.04 -0.00 0.29 -0.04 2.88 3.16 1aejA1 ASN 196 HB3 0.03 0.05 0.17 -0.04 2.79 3.00 1aejA1 VAL 197 H 0.02 0.23 -0.12 -0.55 8.24 7.82 1aejA1 VAL 197 HA 0.07 0.29 0.77 -0.75 4.13 4.50 1aejA1 VAL 197 HB 0.04 -0.12 0.07 -0.04 2.12 2.08 1aejA1 VAL 197 HG13 0.09 0.02 -0.10 -0.04 0.97 0.94 1aejA1 VAL 197 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 1aejA1 PHE 198 H 0.18 0.85 0.14 -0.55 8.34 8.96 1aejA1 PHE 198 HA -0.04 0.02 0.61 -0.75 4.62 4.46 1aejA1 PHE 198 HB2 -0.14 0.03 -0.01 -0.04 3.15 2.99 1aejA1 PHE 198 HB3 -0.13 0.05 -0.14 -0.04 3.06 2.80 1aejA1 PHE 198 HD2 -0.49 -0.01 -0.13 -0.04 7.28 6.60 1aejA1 PHE 198 HE2 -1.01 -0.04 -0.09 -0.04 7.38 6.20 1aejA1 PHE 198 HZ -2.36 -0.01 -0.10 -0.04 7.32 4.80 1aejA1 THR 199 H -0.17 0.24 0.21 -0.55 8.28 8.01 1aejA1 THR 199 HA 0.33 0.27 0.84 -0.75 4.39 5.08 1aejA1 THR 199 HB 0.06 -0.11 0.16 -0.04 4.32 4.39 1aejA1 THR 199 HG23 0.07 0.05 -0.22 -0.04 1.22 1.08 1aejA1 ASN 200 H 0.12 0.18 0.14 -0.55 8.53 8.42 1aejA1 ASN 200 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1aejA1 ASN 200 HD22 0.06 0.52 0.09 -0.04 7.74 8.36 1aejA1 ASN 200 HA -0.20 0.24 0.86 -0.75 4.76 4.91 1aejA1 ASN 200 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 1aejA1 ASN 200 HB3 0.20 0.02 0.13 -0.04 2.79 3.10 1aejA1 GLU 201 H -0.02 0.13 -0.41 -0.55 8.60 7.75 1aejA1 GLU 201 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1aejA1 GLU 201 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 1aejA1 GLU 201 HB3 -0.06 0.11 0.05 -0.04 1.99 2.04 1aejA1 GLU 201 HG2 -0.10 0.14 -0.27 -0.04 2.34 2.06 1aejA1 GLU 201 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.25 1aejA1 PHE 202 H -0.11 0.22 -0.23 -0.55 8.34 7.66 1aejA1 PHE 202 HA -0.21 0.14 0.46 -0.75 4.62 4.25 1aejA1 PHE 202 HB2 -0.36 0.05 0.07 -0.04 3.15 2.87 1aejA1 PHE 202 HB3 -0.81 -0.02 0.11 -0.04 3.06 2.30 1aejA1 PHE 202 HD2 -0.80 0.03 -0.24 -0.04 7.28 6.24 1aejA1 PHE 202 HE2 -0.17 -0.04 -0.11 -0.04 7.38 7.03 1aejA1 PHE 202 HZ -0.15 -0.05 -0.04 -0.04 7.32 7.05 1aejA1 TYR 203 H -0.26 0.29 -0.23 -0.55 8.29 7.54 1aejA1 TYR 203 HA -0.16 0.06 0.30 -0.75 4.56 4.00 1aejA1 TYR 203 HB2 -0.06 0.11 0.02 -0.04 3.06 3.09 1aejA1 TYR 203 HB3 -0.03 0.08 0.01 -0.04 2.98 3.00 1aejA1 TYR 203 HD2 -0.15 0.04 0.02 -0.04 7.15 7.02 1aejA1 TYR 203 HE2 -0.99 0.03 -0.02 -0.04 6.85 5.83 1aejA1 LEU 204 H 0.06 0.30 -0.07 -0.55 8.37 8.11 1aejA1 LEU 204 HA 0.03 0.07 0.47 -0.75 4.35 4.17 1aejA1 LEU 204 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 1aejA1 LEU 204 HB3 0.02 0.00 0.03 -0.04 1.64 1.66 1aejA1 LEU 204 HG 0.05 0.04 0.04 -0.04 1.64 1.73 1aejA1 LEU 204 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1aejA1 LEU 204 HD23 0.02 0.05 0.03 -0.04 0.89 0.95 1aejA1 ASN 205 H -0.01 0.63 -0.11 -0.55 8.53 8.49 1aejA1 ASN 205 HD21 -0.28 -0.26 0.09 -0.04 7.03 6.55 1aejA1 ASN 205 HD22 -0.28 0.64 0.27 -0.04 7.74 8.32 1aejA1 ASN 205 HA 0.11 -0.03 0.29 -0.75 4.76 4.37 1aejA1 ASN 205 HB2 0.02 0.14 0.16 -0.04 2.88 3.16 1aejA1 ASN 205 HB3 0.38 -0.04 -0.02 -0.04 2.79 3.07 1aejA1 LEU 206 H -0.10 0.49 -0.17 -0.55 8.37 8.05 1aejA1 LEU 206 HA 0.10 -0.02 0.36 -0.75 4.35 4.04 1aejA1 LEU 206 HB2 -0.46 0.30 0.18 -0.04 1.64 1.61 1aejA1 LEU 206 HB3 -0.18 0.02 0.02 -0.04 1.64 1.46 1aejA1 LEU 206 HG -0.38 -0.07 -0.06 -0.04 1.64 1.10 1aejA1 LEU 206 HD13 -0.64 -0.01 -0.08 -0.04 0.93 0.16 1aejA1 LEU 206 HD23 -0.74 0.03 -0.08 -0.04 0.89 0.06 1aejA1 LEU 207 H 0.02 0.44 -0.21 -0.55 8.37 8.07 1aejA1 LEU 207 HA 0.02 0.07 0.56 -0.75 4.35 4.25 1aejA1 LEU 207 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 1aejA1 LEU 207 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 1aejA1 LEU 207 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 1aejA1 LEU 207 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1aejA1 LEU 207 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 1aejA1 ASN 208 H 0.06 0.48 -0.07 -0.55 8.53 8.46 1aejA1 ASN 208 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.83 1aejA1 ASN 208 HD22 -0.00 0.08 -0.08 -0.04 7.74 7.69 1aejA1 ASN 208 HA -0.00 0.22 1.03 -0.75 4.76 5.24 1aejA1 ASN 208 HB2 0.01 0.03 0.01 -0.04 2.88 2.90 1aejA1 ASN 208 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.70 1aejA1 GLU 209 H 0.01 0.52 -0.05 -0.55 8.60 8.54 1aejA1 GLU 209 HA -0.27 0.08 0.78 -0.75 4.29 4.13 1aejA1 GLU 209 HB2 -1.16 0.18 -0.05 -0.04 2.09 1.02 1aejA1 GLU 209 HB3 -1.11 -0.14 -0.07 -0.04 1.99 0.63 1aejA1 GLU 209 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.24 1aejA1 GLU 209 HG3 -0.14 -0.00 -0.07 -0.04 2.34 2.09 1aejA1 ASP 210 H -0.41 0.05 0.11 -0.55 8.40 7.60 1aejA1 ASP 210 HA -0.13 0.17 0.67 -0.75 4.63 4.58 1aejA1 ASP 210 HB2 -0.13 0.06 0.09 -0.04 2.71 2.69 1aejA1 ASP 210 HB3 -0.18 -0.15 0.26 -0.04 2.70 2.59 1aejA1 TRP 211 H 0.03 0.28 0.04 -0.55 7.97 7.77 1aejA1 TRP 211 HE1 -0.03 0.31 0.08 -0.04 10.20 10.52 1aejA1 TRP 211 HA 0.14 0.24 0.70 -0.75 4.62 4.96 1aejA1 TRP 211 HB2 0.17 0.01 -0.00 -0.04 3.23 3.36 1aejA1 TRP 211 HB3 0.30 -0.09 -0.16 -0.04 3.23 3.24 1aejA1 TRP 211 HD1 0.09 0.05 -0.01 -0.04 7.22 7.31 1aejA1 TRP 211 HE3 0.18 -0.05 -0.71 -0.04 7.59 6.98 1aejA1 TRP 211 HZ2 -0.02 0.02 -0.51 -0.04 7.44 6.88 1aejA1 TRP 211 HZ3 0.15 0.06 -0.67 -0.04 7.13 6.62 1aejA1 TRP 211 HH2 0.13 0.05 -0.28 -0.04 7.19 7.05 1aejA1 LYS 212 H 0.41 0.63 0.31 -0.55 8.42 9.22 1aejA1 LYS 212 HA 0.22 0.13 0.93 -0.75 4.32 4.85 1aejA1 LYS 212 HB2 0.09 0.15 0.10 -0.04 1.87 2.17 1aejA1 LYS 212 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.71 1aejA1 LYS 212 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.39 1aejA1 LYS 212 HG3 0.08 0.05 -0.04 -0.04 1.46 1.51 1aejA1 LYS 212 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1aejA1 LYS 212 HD3 0.02 0.02 -0.10 -0.04 1.68 1.58 1aejA1 LYS 212 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1aejA1 LYS 212 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1aejA1 LEU 213 H -0.13 0.16 0.10 -0.55 8.37 7.96 1aejA1 LEU 213 HA -0.93 0.11 0.54 -0.75 4.35 3.32 1aejA1 LEU 213 HB2 -1.81 -0.02 0.06 -0.04 1.64 -0.17 1aejA1 LEU 213 HB3 -0.48 -0.01 0.18 -0.04 1.64 1.29 1aejA1 LEU 213 HG -0.47 0.04 -0.20 -0.04 1.64 0.96 1aejA1 LEU 213 HD13 -1.15 0.00 -0.15 -0.04 0.93 -0.41 1aejA1 LEU 213 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.50 1aejA1 GLU 214 H -0.25 0.63 0.47 -0.55 8.60 8.90 1aejA1 GLU 214 HA -0.13 0.19 0.92 -0.75 4.29 4.52 1aejA1 GLU 214 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 1aejA1 GLU 214 HB3 -0.05 -0.02 0.12 -0.04 1.99 2.00 1aejA1 GLU 214 HG2 -0.05 0.03 -0.17 -0.04 2.34 2.10 1aejA1 GLU 214 HG3 -0.05 0.09 -0.36 -0.04 2.34 1.99 1aejA1 LYS 215 H -0.07 0.17 0.15 -0.55 8.42 8.11 1aejA1 LYS 215 HA -0.08 0.29 1.02 -0.75 4.32 4.79 1aejA1 LYS 215 HB2 -0.06 -0.05 0.07 -0.04 1.87 1.78 1aejA1 LYS 215 HB3 -0.05 0.03 -0.03 -0.04 1.79 1.69 1aejA1 LYS 215 HG2 -0.07 -0.01 -0.40 -0.04 1.46 0.95 1aejA1 LYS 215 HG3 -0.07 -0.03 -0.21 -0.04 1.46 1.10 1aejA1 LYS 215 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.51 1aejA1 LYS 215 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.53 1aejA1 LYS 215 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1aejA1 LYS 215 HE3 -0.05 0.11 -0.01 -0.04 2.99 3.00 1aejA1 ASN 216 H -0.07 0.72 0.25 -0.55 8.53 8.89 1aejA1 ASN 216 HD21 -0.36 0.46 0.15 -0.04 7.03 7.24 1aejA1 ASN 216 HD22 -0.02 -0.08 -0.01 -0.04 7.74 7.59 1aejA1 ASN 216 HA -0.03 0.20 0.77 -0.75 4.76 4.95 1aejA1 ASN 216 HB2 -0.03 -0.09 0.11 -0.04 2.88 2.82 1aejA1 ASN 216 HB3 -0.02 0.10 0.04 -0.04 2.79 2.86 1aejA1 ASP 217 H -0.03 0.17 0.12 -0.55 8.40 8.11 1aejA1 ASP 217 HA -0.03 0.15 0.33 -0.75 4.63 4.32 1aejA1 ASP 217 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.69 1aejA1 ASP 217 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1aejA1 ALA 218 H -0.07 0.03 -0.45 -0.55 8.40 7.36 1aejA1 ALA 218 HA -0.06 0.19 0.69 -0.75 4.34 4.40 1aejA1 ALA 218 HB3 -0.12 0.04 0.06 -0.04 1.41 1.35 1aejA1 ASN 219 H -0.07 0.41 -0.38 -0.55 8.53 7.95 1aejA1 ASN 219 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1aejA1 ASN 219 HD22 -0.04 0.06 -0.08 -0.04 7.74 7.64 1aejA1 ASN 219 HA -0.06 0.10 0.25 -0.75 4.76 4.30 1aejA1 ASN 219 HB2 -0.05 0.04 -0.46 -0.04 2.88 2.37 1aejA1 ASN 219 HB3 -0.05 -0.01 0.22 -0.04 2.79 2.90 1aejA1 ASN 220 H -0.13 -0.02 -0.20 -0.55 8.53 7.64 1aejA1 ASN 220 HD21 -0.23 -0.01 0.02 -0.04 7.03 6.77 1aejA1 ASN 220 HD22 -0.50 0.37 0.15 -0.04 7.74 7.72 1aejA1 ASN 220 HA -0.09 0.20 0.99 -0.75 4.76 5.11 1aejA1 ASN 220 HB2 -0.40 0.05 0.08 -0.04 2.88 2.57 1aejA1 ASN 220 HB3 -0.25 0.03 0.05 -0.04 2.79 2.58 1aejA1 GLU 221 H -0.03 0.13 0.18 -0.55 8.60 8.34 1aejA1 GLU 221 HA -0.10 0.37 1.14 -0.75 4.29 4.94 1aejA1 GLU 221 HB2 -0.08 -0.05 0.14 -0.04 2.09 2.06 1aejA1 GLU 221 HB3 -0.24 -0.00 -0.05 -0.04 1.99 1.66 1aejA1 GLU 221 HG2 -0.14 0.09 -0.16 -0.04 2.34 2.08 1aejA1 GLU 221 HG3 -0.09 -0.02 -0.06 -0.04 2.34 2.13 1aejA1 GLN 222 H -0.15 0.66 0.37 -0.55 8.47 8.81 1aejA1 GLN 222 HE21 0.08 0.39 0.10 -0.04 6.97 7.50 1aejA1 GLN 222 HE22 0.09 0.01 -0.10 -0.04 7.69 7.65 1aejA1 GLN 222 HA -0.04 0.07 0.60 -0.75 4.36 4.23 1aejA1 GLN 222 HB2 0.10 0.13 0.04 -0.04 2.15 2.38 1aejA1 GLN 222 HB3 0.26 0.01 -0.12 -0.04 2.02 2.14 1aejA1 GLN 222 HG2 0.03 0.00 -0.10 -0.04 2.40 2.29 1aejA1 GLN 222 HG3 0.03 0.01 -0.18 -0.04 2.39 2.21 1aejA1 TRP 223 H 0.16 0.53 0.19 -0.55 7.97 8.30 1aejA1 TRP 223 HE1 -0.18 -0.01 -0.09 -0.04 10.20 9.87 1aejA1 TRP 223 HA -0.01 0.16 0.73 -0.75 4.62 4.74 1aejA1 TRP 223 HB2 -0.30 -0.01 0.11 -0.04 3.23 2.98 1aejA1 TRP 223 HB3 -0.11 0.02 -0.08 -0.04 3.23 3.01 1aejA1 TRP 223 HD1 -0.19 0.03 -0.34 -0.04 7.22 6.68 1aejA1 TRP 223 HE3 -0.12 -0.02 -0.46 -0.04 7.59 6.95 1aejA1 TRP 223 HZ2 -0.17 -0.01 -0.08 -0.04 7.44 7.14 1aejA1 TRP 223 HZ3 -0.09 0.06 -0.08 -0.04 7.13 6.98 1aejA1 TRP 223 HH2 -0.10 0.01 -0.04 -0.04 7.19 7.02 1aejA1 ASP 224 H 0.23 0.72 0.39 -0.55 8.40 9.19 1aejA1 ASP 224 HA 0.39 0.31 1.13 -0.75 4.63 5.70 1aejA1 ASP 224 HB2 0.09 0.02 0.15 -0.04 2.71 2.92 1aejA1 ASP 224 HB3 0.10 0.04 0.04 -0.04 2.70 2.84 1aejA1 SER 225 H 0.18 0.67 0.26 -0.55 8.46 9.02 1aejA1 SER 225 HA -0.14 0.44 1.25 -0.75 4.49 5.29 1aejA1 SER 225 HB2 -0.59 -0.05 0.07 -0.04 3.95 3.34 1aejA1 SER 225 HB3 -1.11 0.07 -0.19 -0.04 3.93 2.66 1aejA1 LYS 226 H -0.19 0.30 0.20 -0.55 8.42 8.18 1aejA1 LYS 226 HA -0.10 0.10 0.36 -0.75 4.32 3.93 1aejA1 LYS 226 HB2 -0.16 -0.04 0.19 -0.04 1.87 1.82 1aejA1 LYS 226 HB3 -0.12 0.04 0.03 -0.04 1.79 1.70 1aejA1 LYS 226 HG2 -0.08 0.01 0.06 -0.04 1.46 1.41 1aejA1 LYS 226 HG3 -0.07 0.01 0.07 -0.04 1.46 1.43 1aejA1 LYS 226 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.60 1aejA1 LYS 226 HD3 -0.10 0.05 0.13 -0.04 1.68 1.71 1aejA1 LYS 226 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1aejA1 LYS 226 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.92 1aejA1 SER 227 H -0.32 0.03 -0.27 -0.55 8.46 7.36 1aejA1 SER 227 HA -0.27 0.11 0.31 -0.75 4.49 3.89 1aejA1 SER 227 HB2 -1.08 -0.04 -0.07 -0.04 3.95 2.72 1aejA1 SER 227 HB3 -0.77 0.04 0.07 -0.04 3.93 3.23 1aejA1 GLY 228 H -0.21 0.45 -0.56 -0.55 8.43 7.57 1aejA1 GLY 228 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 1aejA1 GLY 228 HA3 -0.09 0.13 0.74 -0.51 4.01 4.28 1aejA1 TYR 229 H -0.21 -0.07 -0.14 -0.55 8.29 7.32 1aejA1 TYR 229 HA 0.10 0.38 0.81 -0.75 4.56 5.09 1aejA1 TYR 229 HB2 0.22 -0.12 -0.16 -0.04 3.06 2.96 1aejA1 TYR 229 HB3 0.28 0.10 -0.10 -0.04 2.98 3.22 1aejA1 TYR 229 HD2 0.02 0.10 -0.35 -0.04 7.15 6.87 1aejA1 TYR 229 HE2 -0.01 0.04 -0.20 -0.04 6.85 6.64 1aejA1 MET 230 H 0.30 0.63 0.28 -0.55 8.47 9.13 1aejA1 MET 230 HA 0.40 0.28 0.95 -0.75 4.52 5.39 1aejA1 MET 230 HB2 0.14 -0.04 -0.01 -0.04 2.15 2.20 1aejA1 MET 230 HB3 0.16 0.02 -0.20 -0.04 2.03 1.96 1aejA1 MET 230 HG2 0.07 0.23 -0.29 -0.04 2.63 2.61 1aejA1 MET 230 HG3 0.08 0.05 -0.38 -0.04 2.56 2.27 1aejA1 MET 230 HE3 0.06 -0.01 -0.30 -0.04 2.10 1.81 1aejA1 MET 231 H 0.08 0.72 0.30 -0.55 8.47 9.02 1aejA1 MET 231 HA -0.12 0.17 0.64 -0.75 4.52 4.45 1aejA1 MET 231 HB2 -0.54 -0.05 0.03 -0.04 2.15 1.55 1aejA1 MET 231 HB3 -0.31 -0.04 0.01 -0.04 2.03 1.64 1aejA1 MET 231 HG2 -1.07 0.05 -0.39 -0.04 2.63 1.18 1aejA1 MET 231 HG3 -1.48 -0.00 -0.15 -0.04 2.56 0.89 1aejA1 MET 231 HE3 -0.32 0.01 -0.04 -0.04 2.10 1.72 1aejA1 LEU 232 H -0.07 0.16 0.08 -0.55 8.37 7.99 1aejA1 LEU 232 HA -0.13 0.20 0.70 -0.75 4.35 4.36 1aejA1 LEU 232 HB2 -0.07 -0.13 0.07 -0.04 1.64 1.47 1aejA1 LEU 232 HB3 -0.23 0.09 0.11 -0.04 1.64 1.57 1aejA1 LEU 232 HG -0.23 0.03 -0.04 -0.04 1.64 1.36 1aejA1 LEU 232 HD13 -0.17 0.02 -0.03 -0.04 0.93 0.71 1aejA1 LEU 232 HD23 -0.76 0.01 -0.04 -0.04 0.89 0.05 1aejA1 PRO 233 HA 0.38 0.01 0.41 -0.51 4.44 4.73 1aejA1 PRO 233 HB2 0.08 0.10 0.29 -0.04 2.28 2.71 1aejA1 PRO 233 HB3 0.17 0.01 0.05 -0.04 2.02 2.21 1aejA1 PRO 233 HG2 0.10 0.04 0.12 -0.04 2.03 2.24 1aejA1 PRO 233 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 1aejA1 PRO 233 HD2 -0.14 0.16 0.18 -0.04 3.68 3.84 1aejA1 PRO 233 HD3 -0.02 0.17 0.33 -0.04 3.65 4.09 1aejA1 THR 234 H 0.04 0.56 0.09 -0.55 8.28 8.42 1aejA1 THR 234 HA 0.12 0.05 0.29 -0.75 4.39 4.09 1aejA1 THR 234 HB 0.14 -0.02 -0.03 -0.04 4.32 4.37 1aejA1 THR 234 HG23 0.11 0.03 -0.11 -0.04 1.22 1.21 1aejA1 ASP 235 H 0.05 0.13 -0.50 -0.55 8.40 7.53 1aejA1 ASP 235 HA 0.12 0.11 0.52 -0.75 4.63 4.63 1aejA1 ASP 235 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 1aejA1 ASP 235 HB3 0.00 0.05 -0.05 -0.04 2.70 2.66 1aejA1 TYR 236 H 0.01 0.56 -0.05 -0.55 8.29 8.27 1aejA1 TYR 236 HA -0.48 0.09 0.48 -0.75 4.56 3.89 1aejA1 TYR 236 HB2 -0.67 0.02 0.01 -0.04 3.06 2.38 1aejA1 TYR 236 HB3 -0.42 0.08 0.05 -0.04 2.98 2.65 1aejA1 TYR 236 HD2 -0.86 0.00 -0.13 -0.04 7.15 6.12 1aejA1 TYR 236 HE2 -0.53 0.03 -0.06 -0.04 6.85 6.25 1aejA1 SER 237 H 0.05 0.55 -0.22 -0.55 8.46 8.29 1aejA1 SER 237 HA 0.04 -0.01 0.42 -0.75 4.49 4.18 1aejA1 SER 237 HB2 0.09 0.47 0.03 -0.04 3.95 4.50 1aejA1 SER 237 HB3 0.15 -0.12 -0.12 -0.04 3.93 3.80 1aejA1 LEU 238 H -0.08 0.45 -0.59 -0.55 8.37 7.61 1aejA1 LEU 238 HA 0.09 -0.05 0.30 -0.75 4.35 3.93 1aejA1 LEU 238 HB2 -0.09 0.17 0.02 -0.04 1.64 1.70 1aejA1 LEU 238 HB3 -0.05 -0.06 -0.02 -0.04 1.64 1.48 1aejA1 LEU 238 HG -0.03 0.18 0.08 -0.04 1.64 1.82 1aejA1 LEU 238 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 1aejA1 LEU 238 HD23 -0.46 -0.05 -0.10 -0.04 0.89 0.25 1aejA1 ILE 239 H -0.31 0.44 -0.20 -0.55 8.25 7.64 1aejA1 ILE 239 HA -0.12 0.16 0.93 -0.75 4.18 4.40 1aejA1 ILE 239 HB -0.24 0.00 0.07 -0.04 1.89 1.68 1aejA1 ILE 239 HG12 -0.83 0.08 0.12 -0.04 1.49 0.82 1aejA1 ILE 239 HG13 -0.79 -0.02 -0.12 -0.04 1.21 0.24 1aejA1 ILE 239 HG23 -0.19 0.00 -0.13 -0.04 0.93 0.57 1aejA1 ILE 239 HD13 -0.54 0.00 -0.02 -0.04 0.88 0.28 1aejA1 GLN 240 H -0.18 0.21 -0.27 -0.55 8.47 7.69 1aejA1 GLN 240 HE21 0.27 -0.03 -0.06 -0.04 6.97 7.12 1aejA1 GLN 240 HE22 0.21 0.04 -0.05 -0.04 7.69 7.84 1aejA1 GLN 240 HA -0.09 0.14 0.62 -0.75 4.36 4.27 1aejA1 GLN 240 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 1aejA1 GLN 240 HB3 0.02 -0.07 0.06 -0.04 2.02 1.98 1aejA1 GLN 240 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.31 1aejA1 GLN 240 HG3 -0.28 0.14 -0.08 -0.04 2.39 2.14 1aejA1 ASP 241 H 0.03 0.28 -0.20 -0.55 8.40 7.96 1aejA1 ASP 241 HA -0.02 0.19 0.78 -0.75 4.63 4.83 1aejA1 ASP 241 HB2 0.04 -0.02 0.05 -0.04 2.71 2.73 1aejA1 ASP 241 HB3 0.13 0.03 0.14 -0.04 2.70 2.95 1aejA1 PRO 242 HA -0.02 0.15 0.36 -0.51 4.44 4.41 1aejA1 PRO 242 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 1aejA1 PRO 242 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 1aejA1 PRO 242 HG2 -0.05 -0.08 0.10 -0.04 2.03 1.96 1aejA1 PRO 242 HG3 -0.03 0.09 0.08 -0.04 2.03 2.14 1aejA1 PRO 242 HD2 -0.04 0.03 0.25 -0.04 3.68 3.88 1aejA1 PRO 242 HD3 -0.02 0.28 0.22 -0.04 3.65 4.08 1aejA1 LYS 243 H -0.08 0.11 -0.10 -0.55 8.42 7.80 1aejA1 LYS 243 HA -0.04 0.12 0.51 -0.75 4.32 4.15 1aejA1 LYS 243 HB2 -0.22 -0.07 0.09 -0.04 1.87 1.64 1aejA1 LYS 243 HB3 -0.08 0.01 0.01 -0.04 1.79 1.69 1aejA1 LYS 243 HG2 -0.05 0.05 0.03 -0.04 1.46 1.44 1aejA1 LYS 243 HG3 -0.07 -0.04 0.04 -0.04 1.46 1.35 1aejA1 LYS 243 HD2 -0.07 0.04 0.02 -0.04 1.69 1.64 1aejA1 LYS 243 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.49 1aejA1 LYS 243 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.83 1aejA1 LYS 243 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1aejA1 TYR 244 H -0.10 0.04 -0.15 -0.55 8.29 7.52 1aejA1 TYR 244 HA -0.03 -0.00 0.38 -0.75 4.56 4.16 1aejA1 TYR 244 HB2 -0.02 0.06 0.16 -0.04 3.06 3.22 1aejA1 TYR 244 HB3 -0.01 0.09 0.06 -0.04 2.98 3.08 1aejA1 TYR 244 HD2 0.00 0.02 -0.06 -0.04 7.15 7.07 1aejA1 TYR 244 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.78 1aejA1 LEU 245 H 0.07 0.59 -0.04 -0.55 8.37 8.44 1aejA1 LEU 245 HA -0.01 0.05 0.43 -0.75 4.35 4.06 1aejA1 LEU 245 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 1aejA1 LEU 245 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.64 1aejA1 LEU 245 HG -0.04 -0.07 -0.25 -0.04 1.64 1.24 1aejA1 LEU 245 HD13 -0.06 -0.02 0.06 -0.04 0.93 0.87 1aejA1 LEU 245 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1aejA1 SER 246 H -0.02 0.46 -0.21 -0.55 8.46 8.15 1aejA1 SER 246 HA -0.05 0.06 0.49 -0.75 4.49 4.24 1aejA1 SER 246 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.88 1aejA1 SER 246 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.96 1aejA1 ILE 247 H -0.05 0.41 -0.24 -0.55 8.25 7.82 1aejA1 ILE 247 HA -0.28 0.04 0.62 -0.75 4.18 3.81 1aejA1 ILE 247 HB -0.09 0.11 0.13 -0.04 1.89 2.00 1aejA1 ILE 247 HG12 -0.10 -0.04 -0.02 -0.04 1.49 1.28 1aejA1 ILE 247 HG13 -0.05 0.12 0.01 -0.04 1.21 1.24 1aejA1 ILE 247 HG23 -0.48 -0.02 -0.03 -0.04 0.93 0.35 1aejA1 ILE 247 HD13 0.04 -0.04 -0.18 -0.04 0.88 0.67 1aejA1 VAL 248 H -0.08 0.62 0.01 -0.55 8.24 8.24 1aejA1 VAL 248 HA -0.12 -0.03 0.37 -0.75 4.13 3.60 1aejA1 VAL 248 HB -0.02 0.19 0.15 -0.04 2.12 2.40 1aejA1 VAL 248 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 1aejA1 VAL 248 HG23 0.10 0.02 -0.07 -0.04 0.95 0.96 1aejA1 LYS 249 H -0.08 0.56 -0.17 -0.55 8.42 8.18 1aejA1 LYS 249 HA -0.04 0.03 0.39 -0.75 4.32 3.95 1aejA1 LYS 249 HB2 -0.06 0.11 0.10 -0.04 1.87 1.97 1aejA1 LYS 249 HB3 -0.04 -0.04 -0.01 -0.04 1.79 1.66 1aejA1 LYS 249 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1aejA1 LYS 249 HG3 -0.04 0.15 0.05 -0.04 1.46 1.57 1aejA1 LYS 249 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1aejA1 LYS 249 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 1aejA1 LYS 249 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1aejA1 LYS 249 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 1aejA1 GLU 250 H -0.17 0.38 -0.31 -0.55 8.60 7.95 1aejA1 GLU 250 HA -0.07 0.01 0.48 -0.75 4.29 3.96 1aejA1 GLU 250 HB2 -0.15 0.07 0.18 -0.04 2.09 2.15 1aejA1 GLU 250 HB3 -0.40 0.17 0.26 -0.04 1.99 1.98 1aejA1 GLU 250 HG2 -0.07 -0.03 -0.15 -0.04 2.34 2.05 1aejA1 GLU 250 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1aejA1 TYR 251 H -0.38 0.61 -0.10 -0.55 8.29 7.87 1aejA1 TYR 251 HA -0.12 0.07 0.45 -0.75 4.56 4.21 1aejA1 TYR 251 HB2 -1.17 0.10 0.09 -0.04 3.06 2.04 1aejA1 TYR 251 HB3 -0.86 -0.07 0.06 -0.04 2.98 2.08 1aejA1 TYR 251 HD2 -0.41 0.02 -0.19 -0.04 7.15 6.53 1aejA1 TYR 251 HE2 0.05 -0.03 -0.20 -0.04 6.85 6.63 1aejA1 ALA 252 H -0.07 0.68 -0.09 -0.55 8.40 8.37 1aejA1 ALA 252 HA 0.06 0.01 0.59 -0.75 4.34 4.25 1aejA1 ALA 252 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.36 1aejA1 ASN 253 H -0.01 0.47 -0.34 -0.55 8.53 8.11 1aejA1 ASN 253 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.86 1aejA1 ASN 253 HD22 -0.02 0.47 0.08 -0.04 7.74 8.23 1aejA1 ASN 253 HA 0.01 0.14 0.87 -0.75 4.76 5.02 1aejA1 ASN 253 HB2 -0.01 0.15 0.15 -0.04 2.88 3.13 1aejA1 ASN 253 HB3 -0.00 -0.09 0.15 -0.04 2.79 2.80 1aejA1 ASP 254 H 0.05 0.29 -0.42 -0.55 8.40 7.77 1aejA1 ASP 254 HA 0.02 0.05 0.68 -0.75 4.63 4.62 1aejA1 ASP 254 HB2 0.04 0.14 -0.26 -0.04 2.71 2.59 1aejA1 ASP 254 HB3 0.09 0.06 0.14 -0.04 2.70 2.95 1aejA1 GLN 255 H 0.00 0.23 0.06 -0.55 8.47 8.21 1aejA1 GLN 255 HE21 -0.03 0.04 0.04 -0.04 6.97 6.98 1aejA1 GLN 255 HE22 -0.06 -0.09 0.07 -0.04 7.69 7.57 1aejA1 GLN 255 HA 0.10 0.15 0.56 -0.75 4.36 4.41 1aejA1 GLN 255 HB2 -0.26 0.04 0.10 -0.04 2.15 1.99 1aejA1 GLN 255 HB3 -0.03 0.03 0.15 -0.04 2.02 2.13 1aejA1 GLN 255 HG2 -0.05 -0.02 0.14 -0.04 2.40 2.43 1aejA1 GLN 255 HG3 -0.14 0.01 0.06 -0.04 2.39 2.27 1aejA1 ASP 256 H -0.05 0.11 -0.09 -0.55 8.40 7.83 1aejA1 ASP 256 HA -0.07 0.11 0.43 -0.75 4.63 4.35 1aejA1 ASP 256 HB2 -0.04 0.04 0.10 -0.04 2.71 2.76 1aejA1 ASP 256 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 1aejA1 LYS 257 H 0.06 0.11 -0.17 -0.55 8.42 7.86 1aejA1 LYS 257 HA 0.08 0.04 0.48 -0.75 4.32 4.17 1aejA1 LYS 257 HB2 0.10 -0.02 0.09 -0.04 1.87 2.00 1aejA1 LYS 257 HB3 0.20 0.14 0.06 -0.04 1.79 2.14 1aejA1 LYS 257 HG2 0.15 0.03 -0.04 -0.04 1.46 1.56 1aejA1 LYS 257 HG3 0.32 -0.01 -0.15 -0.04 1.46 1.57 1aejA1 LYS 257 HD2 0.10 -0.04 0.06 -0.04 1.69 1.76 1aejA1 LYS 257 HD3 0.08 0.01 0.01 -0.04 1.68 1.73 1aejA1 LYS 257 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1aejA1 LYS 257 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1aejA1 PHE 258 H 0.16 0.48 -0.08 -0.55 8.34 8.35 1aejA1 PHE 258 HA -0.83 -0.01 0.45 -0.75 4.62 3.48 1aejA1 PHE 258 HB2 -0.24 0.03 0.16 -0.04 3.15 3.05 1aejA1 PHE 258 HB3 0.02 0.13 0.21 -0.04 3.06 3.38 1aejA1 PHE 258 HD2 -0.16 -0.06 -0.03 -0.04 7.28 6.99 1aejA1 PHE 258 HE2 -0.05 0.19 -0.10 -0.04 7.38 7.38 1aejA1 PHE 258 HZ -0.41 -0.00 -0.16 -0.04 7.32 6.71 1aejA1 PHE 259 H 0.23 0.64 -0.05 -0.55 8.34 8.60 1aejA1 PHE 259 HA -0.37 0.02 0.44 -0.75 4.62 3.96 1aejA1 PHE 259 HB2 -0.03 0.06 0.21 -0.04 3.15 3.35 1aejA1 PHE 259 HB3 -0.07 -0.03 0.04 -0.04 3.06 2.96 1aejA1 PHE 259 HD2 -0.08 -0.07 -0.07 -0.04 7.28 7.01 1aejA1 PHE 259 HE2 0.18 0.04 -0.13 -0.04 7.38 7.42 1aejA1 PHE 259 HZ 0.21 0.37 0.02 -0.04 7.32 7.88 1aejA1 LYS 260 H 0.09 0.58 -0.12 -0.55 8.42 8.41 1aejA1 LYS 260 HA 0.03 0.02 0.41 -0.75 4.32 4.03 1aejA1 LYS 260 HB2 0.05 0.08 0.25 -0.04 1.87 2.22 1aejA1 LYS 260 HB3 0.04 -0.05 0.05 -0.04 1.79 1.78 1aejA1 LYS 260 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 1aejA1 LYS 260 HG3 0.07 0.08 0.08 -0.04 1.46 1.65 1aejA1 LYS 260 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1aejA1 LYS 260 HD3 0.04 -0.04 -0.12 -0.04 1.68 1.52 1aejA1 ASP 261 H 0.01 0.67 -0.04 -0.55 8.40 8.49 1aejA1 ASP 261 HA 0.03 0.02 0.50 -0.75 4.63 4.42 1aejA1 ASP 261 HB2 -0.02 0.13 0.14 -0.04 2.71 2.91 1aejA1 ASP 261 HB3 0.11 -0.08 0.01 -0.04 2.70 2.70 1aejA1 PHE 262 H -0.07 0.72 -0.08 -0.55 8.34 8.36 1aejA1 PHE 262 HA -0.07 -0.03 0.30 -0.75 4.62 4.06 1aejA1 PHE 262 HB2 -0.57 0.04 0.04 -0.04 3.15 2.61 1aejA1 PHE 262 HB3 -0.42 0.08 0.09 -0.04 3.06 2.77 1aejA1 PHE 262 HD2 -0.17 0.14 -0.22 -0.04 7.28 6.98 1aejA1 PHE 262 HE2 -0.41 0.06 -0.02 -0.04 7.38 6.96 1aejA1 PHE 262 HZ -0.69 0.00 -0.03 -0.04 7.32 6.56 1aejA1 SER 263 H 0.01 0.53 -0.15 -0.55 8.46 8.31 1aejA1 SER 263 HA 0.00 0.01 0.34 -0.75 4.49 4.09 1aejA1 SER 263 HB2 -0.02 0.08 0.12 -0.04 3.95 4.08 1aejA1 SER 263 HB3 -0.01 0.07 0.19 -0.04 3.93 4.15 1aejA1 LYS 264 H -0.02 0.46 -0.08 -0.55 8.42 8.22 1aejA1 LYS 264 HA -0.03 0.05 0.49 -0.75 4.32 4.07 1aejA1 LYS 264 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1aejA1 LYS 264 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1aejA1 LYS 264 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 1aejA1 LYS 264 HG3 -0.01 0.22 0.13 -0.04 1.46 1.76 1aejA1 LYS 264 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1aejA1 LYS 264 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1aejA1 LYS 264 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 1aejA1 LYS 264 HE3 0.02 0.10 -0.13 -0.04 2.99 2.94 1aejA1 ALA 265 H -0.08 0.54 -0.13 -0.55 8.40 8.19 1aejA1 ALA 265 HA -0.04 0.04 0.55 -0.75 4.34 4.13 1aejA1 ALA 265 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1aejA1 PHE 266 H -0.22 0.71 -0.08 -0.55 8.34 8.20 1aejA1 PHE 266 HA -0.21 0.03 0.52 -0.75 4.62 4.21 1aejA1 PHE 266 HB2 -1.11 0.08 0.06 -0.04 3.15 2.15 1aejA1 PHE 266 HB3 -0.30 0.04 0.05 -0.04 3.06 2.82 1aejA1 PHE 266 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.14 1aejA1 PHE 266 HE2 0.15 -0.00 -0.19 -0.04 7.38 7.29 1aejA1 PHE 266 HZ 0.15 -0.04 -0.02 -0.04 7.32 7.37 1aejA1 GLU 267 H -0.02 0.54 -0.06 -0.55 8.60 8.51 1aejA1 GLU 267 HA -0.09 0.04 0.42 -0.75 4.29 3.91 1aejA1 GLU 267 HB2 -0.02 0.10 0.16 -0.04 2.09 2.29 1aejA1 GLU 267 HB3 -0.06 -0.00 0.15 -0.04 1.99 2.04 1aejA1 GLU 267 HG2 -0.10 -0.08 -0.14 -0.04 2.34 1.98 1aejA1 GLU 267 HG3 -0.05 0.15 0.06 -0.04 2.34 2.46 1aejA1 LYS 268 H -0.06 0.51 -0.13 -0.55 8.42 8.19 1aejA1 LYS 268 HA -0.07 -0.01 0.27 -0.75 4.32 3.75 1aejA1 LYS 268 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.91 1aejA1 LYS 268 HB3 -0.03 0.05 0.20 -0.04 1.79 1.97 1aejA1 LYS 268 HG2 -0.02 0.07 -0.24 -0.04 1.46 1.23 1aejA1 LYS 268 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.34 1aejA1 LYS 268 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 1aejA1 LYS 268 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1aejA1 LYS 268 HE2 0.08 0.06 -0.08 -0.04 2.99 3.01 1aejA1 LYS 268 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 1aejA1 LEU 269 H -0.04 0.51 -0.26 -0.55 8.37 8.04 1aejA1 LEU 269 HA 0.03 0.02 0.37 -0.75 4.35 4.02 1aejA1 LEU 269 HB2 0.11 0.06 0.16 -0.04 1.64 1.92 1aejA1 LEU 269 HB3 -0.05 0.14 0.16 -0.04 1.64 1.86 1aejA1 LEU 269 HG 0.16 -0.00 -0.24 -0.04 1.64 1.51 1aejA1 LEU 269 HD13 0.41 -0.01 -0.01 -0.04 0.93 1.28 1aejA1 LEU 269 HD23 0.47 -0.02 -0.01 -0.04 0.89 1.28 1aejA1 LEU 270 H -0.16 0.55 -0.21 -0.55 8.37 8.00 1aejA1 LEU 270 HA -0.07 0.01 0.54 -0.75 4.35 4.07 1aejA1 LEU 270 HB2 -0.12 0.13 0.15 -0.04 1.64 1.75 1aejA1 LEU 270 HB3 -0.03 -0.13 0.09 -0.04 1.64 1.53 1aejA1 LEU 270 HG -0.68 0.29 0.05 -0.04 1.64 1.27 1aejA1 LEU 270 HD13 -0.17 -0.05 -0.03 -0.04 0.93 0.65 1aejA1 LEU 270 HD23 -0.21 -0.05 -0.04 -0.04 0.89 0.55 1aejA1 GLU 271 H -0.11 0.47 -0.24 -0.55 8.60 8.18 1aejA1 GLU 271 HA -0.03 0.08 0.74 -0.75 4.29 4.33 1aejA1 GLU 271 HB2 -0.07 0.09 0.00 -0.04 2.09 2.08 1aejA1 GLU 271 HB3 0.10 -0.07 0.01 -0.04 1.99 1.99 1aejA1 GLU 271 HG2 0.12 -0.04 -0.07 -0.04 2.34 2.31 1aejA1 GLU 271 HG3 -0.08 0.02 -0.18 -0.04 2.34 2.06 1aejA1 ASP 272 H -0.26 0.38 -0.10 -0.55 8.40 7.87 1aejA1 ASP 272 HA -0.63 -0.06 0.45 -0.75 4.63 3.64 1aejA1 ASP 272 HB2 -0.62 0.12 0.17 -0.04 2.71 2.34 1aejA1 ASP 272 HB3 -2.59 -0.06 -0.02 -0.04 2.70 -0.01 1aejA1 GLY 273 H -0.56 0.12 0.16 -0.55 8.43 7.60 1aejA1 GLY 273 HA2 0.10 -0.01 0.32 -0.51 4.01 3.92 1aejA1 GLY 273 HA3 -0.21 0.16 0.53 -0.51 4.01 3.98 1aejA1 ILE 274 H -0.23 0.47 -0.29 -0.55 8.25 7.65 1aejA1 ILE 274 HA -0.26 0.18 0.81 -0.75 4.18 4.15 1aejA1 ILE 274 HB -0.40 0.09 0.06 -0.04 1.89 1.59 1aejA1 ILE 274 HG12 0.05 -0.08 -0.15 -0.04 1.49 1.27 1aejA1 ILE 274 HG13 -0.14 0.12 -0.23 -0.04 1.21 0.92 1aejA1 ILE 274 HG23 -0.70 -0.02 -0.23 -0.04 0.93 -0.07 1aejA1 ILE 274 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.71 1aejA1 THR 275 H -0.26 0.81 0.41 -0.55 8.28 8.69 1aejA1 THR 275 HA -0.11 0.11 0.83 -0.75 4.39 4.47 1aejA1 THR 275 HB -0.13 -0.06 0.12 -0.04 4.32 4.22 1aejA1 THR 275 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.95 1aejA1 PHE 276 H 0.07 0.22 0.07 -0.55 8.34 8.14 1aejA1 PHE 276 HA -0.05 0.18 0.94 -0.75 4.62 4.94 1aejA1 PHE 276 HB2 -0.08 -0.03 0.11 -0.04 3.15 3.11 1aejA1 PHE 276 HB3 -0.09 0.08 0.00 -0.04 3.06 3.01 1aejA1 PHE 276 HD2 -0.12 0.02 -0.05 -0.04 7.28 7.10 1aejA1 PHE 276 HE2 -0.20 0.08 -0.14 -0.04 7.38 7.08 1aejA1 PHE 276 HZ -0.21 0.01 -0.12 -0.04 7.32 6.96 1aejA1 PRO 277 HA 0.02 0.04 0.53 -0.51 4.44 4.52 1aejA1 PRO 277 HB2 0.03 -0.02 0.01 -0.04 2.28 2.25 1aejA1 PRO 277 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1aejA1 PRO 277 HG2 0.02 0.10 0.08 -0.04 2.03 2.19 1aejA1 PRO 277 HG3 0.00 0.01 0.04 -0.04 2.03 2.03 1aejA1 PRO 277 HD2 0.05 0.13 0.25 -0.04 3.68 4.07 1aejA1 PRO 277 HD3 -0.02 0.30 0.25 -0.04 3.65 4.14 1aejA1 LYS 278 H 0.01 0.12 0.15 -0.55 8.42 8.15 1aejA1 LYS 278 HA 0.00 0.21 0.21 -0.75 4.32 3.98 1aejA1 LYS 278 HB2 0.00 -0.04 0.15 -0.04 1.87 1.94 1aejA1 LYS 278 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 1aejA1 LYS 278 HG2 -0.01 0.08 0.07 -0.04 1.46 1.56 1aejA1 LYS 278 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1aejA1 LYS 278 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1aejA1 LYS 278 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1aejA1 LYS 278 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 1aejA1 LYS 278 HE3 -0.02 -0.00 0.07 -0.04 2.99 3.00 1aejA1 ASP 279 H 0.01 -0.01 -0.38 -0.55 8.40 7.47 1aejA1 ASP 279 HA -0.00 0.18 0.79 -0.75 4.63 4.84 1aejA1 ASP 279 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 1aejA1 ASP 279 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 1aejA1 ALA 280 H 0.01 0.44 -0.38 -0.55 8.40 7.92 1aejA1 ALA 280 HA 0.02 0.01 0.57 -0.75 4.34 4.18 1aejA1 ALA 280 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1aejA1 PRO 281 HA -0.05 0.01 0.51 -0.51 4.44 4.40 1aejA1 PRO 281 HB2 -0.08 0.09 0.05 -0.04 2.28 2.30 1aejA1 PRO 281 HB3 0.06 -0.03 0.13 -0.04 2.02 2.13 1aejA1 PRO 281 HG2 -0.17 0.01 0.05 -0.04 2.03 1.88 1aejA1 PRO 281 HG3 0.10 -0.02 0.07 -0.04 2.03 2.15 1aejA1 PRO 281 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 1aejA1 PRO 281 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1aejA1 SER 282 H -0.10 0.02 0.11 -0.55 8.46 7.95 1aejA1 SER 282 HA -0.21 0.13 0.53 -0.75 4.49 4.19 1aejA1 SER 282 HB2 -0.10 -0.10 0.07 -0.04 3.95 3.78 1aejA1 SER 282 HB3 -0.14 0.13 0.04 -0.04 3.93 3.92 1aejA1 PRO 283 HA -0.50 0.11 0.51 -0.51 4.44 4.05 1aejA1 PRO 283 HB2 -0.17 -0.02 -0.12 -0.04 2.28 1.92 1aejA1 PRO 283 HB3 -0.30 0.03 -0.15 -0.04 2.02 1.56 1aejA1 PRO 283 HG2 -0.17 -0.02 0.05 -0.04 2.03 1.85 1aejA1 PRO 283 HG3 -0.21 0.06 -0.01 -0.04 2.03 1.83 1aejA1 PRO 283 HD2 -0.21 0.05 0.19 -0.04 3.68 3.67 1aejA1 PRO 283 HD3 -0.34 0.19 0.02 -0.04 3.65 3.48 1aejA1 PHE 284 H -0.43 0.63 0.33 -0.55 8.34 8.31 1aejA1 PHE 284 HA -0.17 0.10 0.76 -0.75 4.62 4.56 1aejA1 PHE 284 HB2 -0.35 0.01 0.08 -0.04 3.15 2.85 1aejA1 PHE 284 HB3 -0.42 -0.04 -0.07 -0.04 3.06 2.49 1aejA1 PHE 284 HD2 0.26 0.02 -0.06 -0.04 7.28 7.45 1aejA1 PHE 284 HE2 -0.14 -0.05 -0.04 -0.04 7.38 7.11 1aejA1 PHE 284 HZ 0.19 -0.01 -0.09 -0.04 7.32 7.37 1aejA1 ILE 285 H -0.09 0.20 0.05 -0.55 8.25 7.85 1aejA1 ILE 285 HA -0.09 0.20 0.75 -0.75 4.18 4.29 1aejA1 ILE 285 HB -0.07 -0.04 0.10 -0.04 1.89 1.84 1aejA1 ILE 285 HG12 -0.07 0.01 -0.15 -0.04 1.49 1.24 1aejA1 ILE 285 HG13 -0.05 -0.00 -0.05 -0.04 1.21 1.06 1aejA1 ILE 285 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.72 1aejA1 ILE 285 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.64 1aejA1 PHE 286 H -0.15 0.22 -0.08 -0.55 8.34 7.78 1aejA1 PHE 286 HA 0.03 0.07 0.74 -0.75 4.62 4.71 1aejA1 PHE 286 HB2 -0.56 0.02 -0.02 -0.04 3.15 2.54 1aejA1 PHE 286 HB3 -0.87 0.09 -0.02 -0.04 3.06 2.22 1aejA1 PHE 286 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.13 1aejA1 PHE 286 HE2 -0.10 -0.01 -0.12 -0.04 7.38 7.12 1aejA1 PHE 286 HZ 0.37 -0.03 -0.12 -0.04 7.32 7.49 1aejA1 LYS 287 H 0.06 0.10 0.12 -0.55 8.42 8.15 1aejA1 LYS 287 HA -0.01 0.10 0.64 -0.75 4.32 4.30 1aejA1 LYS 287 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 1aejA1 LYS 287 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 1aejA1 LYS 287 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1aejA1 LYS 287 HG3 0.07 -0.01 0.02 -0.04 1.46 1.51 1aejA1 LYS 287 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 1aejA1 LYS 287 HD3 0.04 0.07 -0.09 -0.04 1.68 1.65 1aejA1 LYS 287 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1aejA1 LYS 287 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1aejA1 THR 288 H 0.02 0.10 0.10 -0.55 8.28 7.95 1aejA1 THR 288 HA 0.22 0.21 0.61 -0.75 4.39 4.68 1aejA1 THR 288 HB 0.12 0.05 0.05 -0.04 4.32 4.51 1aejA1 THR 288 HG23 0.09 0.06 -0.05 -0.04 1.22 1.28 1aejA1 LEU 289 H 0.18 0.24 0.08 -0.55 8.37 8.32 1aejA1 LEU 289 HA 0.08 0.07 0.32 -0.75 4.35 4.07 1aejA1 LEU 289 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 1aejA1 LEU 289 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 1aejA1 LEU 289 HG 0.10 -0.02 0.06 -0.04 1.64 1.73 1aejA1 LEU 289 HD13 0.03 0.01 -0.17 -0.04 0.93 0.77 1aejA1 LEU 289 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 1aejA1 GLU 290 H 0.07 0.11 -0.22 -0.55 8.60 8.01 1aejA1 GLU 290 HA 0.04 0.12 0.16 -0.75 4.29 3.86 1aejA1 GLU 290 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1aejA1 GLU 290 HB3 0.05 -0.05 0.08 -0.04 1.99 2.03 1aejA1 GLU 290 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 1aejA1 GLU 290 HG3 0.04 0.02 0.01 -0.04 2.34 2.36 1aejA1 GLU 291 H 0.05 0.06 -0.24 -0.55 8.60 7.92 1aejA1 GLU 291 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1aejA1 GLU 291 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 1aejA1 GLU 291 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 1aejA1 GLU 291 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1aejA1 GLU 291 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 1aejA1 GLN 292 H 0.04 0.36 -0.47 -0.55 8.47 7.86 1aejA1 GLN 292 HE21 0.07 -0.04 -0.18 -0.04 6.97 6.77 1aejA1 GLN 292 HE22 0.06 0.07 -0.76 -0.04 7.69 7.02 1aejA1 GLN 292 HA 0.03 0.10 0.70 -0.75 4.36 4.43 1aejA1 GLN 292 HB2 0.04 0.04 0.05 -0.04 2.15 2.24 1aejA1 GLN 292 HB3 0.03 -0.05 0.03 -0.04 2.02 2.00 1aejA1 GLN 292 HG2 0.04 -0.03 -0.07 -0.04 2.40 2.29 1aejA1 GLN 292 HG3 0.03 0.01 -0.21 -0.04 2.39 2.18 1aejA1 GLY 293 H 0.03 0.38 -0.25 -0.55 8.43 8.05 1aejA1 GLY 293 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 1aejA1 GLY 293 HA3 0.02 0.01 0.45 -0.51 4.01 3.98 1aejA1 LEU 294 H 0.04 0.42 -0.26 -0.55 8.37 8.02 1aejA1 LEU 294 HA 0.03 0.23 0.56 -0.75 4.35 4.41 1aejA1 LEU 294 HB2 0.04 -0.08 0.06 -0.04 1.64 1.62 1aejA1 LEU 294 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 1aejA1 LEU 294 HG 0.03 0.08 -0.18 -0.04 1.64 1.53 1aejA1 LEU 294 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.87 1aejA1 LEU 294 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80