============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 27 0.840 35.530 131.344 89.924 -99.200 -91.000 HIS 91 0.900 48.584 125.567 86.075 -99.200 -91.000 TYR 101 0.840 54.073 112.809 86.699 -99.200 -91.000 PHE 102 1.000 56.344 119.791 80.768 -99.200 -91.000 TYR 134 0.840 52.549 134.277 104.970 -99.200 -91.000 PHE 175 1.000 44.555 120.623 93.201 -99.200 -91.000 TRP 179 1.040 50.790 106.628 96.306 -99.200 -91.000 TRP6 179 1.020 50.219 104.424 96.935 -99.200 -91.000 TYR 191 0.840 55.489 122.717 111.551 -99.200 -91.000 TRP 192 1.040 59.586 119.331 104.948 -99.200 -91.000 TRP6 192 1.020 58.996 119.017 102.684 -99.200 -91.000 PHE 193 1.000 54.264 115.596 110.008 -99.200 -91.000 HIS 200 0.900 62.332 113.886 93.305 -99.200 -91.000 PHE 206 1.000 62.198 111.241 80.921 -99.200 -91.000 TYR 221 0.840 35.808 107.488 81.697 -99.200 -91.000 TYR 223 0.840 31.880 104.453 77.729 -99.200 -91.000 TYR 231 0.840 39.843 102.901 73.306 -99.200 -91.000 HIS 244 0.900 41.429 101.109 78.469 -99.200 -91.000 HIS 275 0.900 36.390 104.293 84.964 -99.200 -91.000 PHE 281 1.000 50.184 98.534 92.352 -99.200 -91.000 TRP 295 1.040 48.549 96.455 74.138 -99.200 -91.000 TRP6 295 1.020 46.530 95.369 74.746 -99.200 -91.000 HIS 299 0.900 53.473 101.487 90.000 -99.200 -91.000 PHE 327 1.000 53.632 105.512 81.989 -99.200 -91.000 TRP 328 1.040 56.320 99.087 86.563 -99.200 -91.000 TRP6 328 1.020 57.100 97.065 85.637 -99.200 -91.000 TYR 330 0.840 61.507 109.163 85.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4pgaA1 LYS 8 HA -0.00 -0.04 0.16 -0.75 4.32 3.68 4pgaA1 LYS 8 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 4pgaA1 LYS 8 HB3 -0.00 0.00 -0.11 -0.04 1.79 1.64 4pgaA1 LYS 8 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 4pgaA1 LYS 8 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 4pgaA1 LYS 8 HD2 -0.00 0.05 0.09 -0.04 1.69 1.78 4pgaA1 LYS 8 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 4pgaA1 LYS 8 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 4pgaA1 LYS 8 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 4pgaA1 LEU 9 H -0.00 0.09 0.06 -0.55 8.37 7.97 4pgaA1 LEU 9 HA -0.01 0.06 0.69 -0.75 4.35 4.34 4pgaA1 LEU 9 HB2 -0.01 -0.07 -0.05 -0.04 1.64 1.47 4pgaA1 LEU 9 HB3 -0.01 0.13 0.03 -0.04 1.64 1.74 4pgaA1 LEU 9 HG -0.00 -0.09 0.02 -0.04 1.64 1.52 4pgaA1 LEU 9 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.76 4pgaA1 LEU 9 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 4pgaA1 ALA 10 H -0.01 0.16 0.18 -0.55 8.40 8.19 4pgaA1 ALA 10 HA -0.01 0.07 0.53 -0.75 4.34 4.18 4pgaA1 ALA 10 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 4pgaA1 ASN 11 H -0.00 0.13 0.14 -0.55 8.53 8.26 4pgaA1 ASN 11 HA -0.00 0.23 0.97 -0.75 4.76 5.21 4pgaA1 ASN 11 HB2 -0.00 -0.11 0.09 -0.04 2.88 2.83 4pgaA1 ASN 11 HB3 0.00 0.07 0.11 -0.04 2.79 2.93 4pgaA1 ASN 11 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 4pgaA1 ASN 11 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 4pgaA1 VAL 12 H -0.00 0.88 0.29 -0.55 8.24 8.86 4pgaA1 VAL 12 HA 0.00 0.30 1.12 -0.75 4.13 4.80 4pgaA1 VAL 12 HB -0.01 -0.04 -0.07 -0.04 2.12 1.95 4pgaA1 VAL 12 HG13 -0.00 -0.03 -0.38 -0.04 0.97 0.52 4pgaA1 VAL 12 HG23 -0.01 0.01 -0.39 -0.04 0.95 0.52 4pgaA1 VAL 13 H 0.01 0.57 0.33 -0.55 8.24 8.60 4pgaA1 VAL 13 HA 0.01 0.24 1.07 -0.75 4.13 4.68 4pgaA1 VAL 13 HB 0.01 -0.04 0.12 -0.04 2.12 2.18 4pgaA1 VAL 13 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 4pgaA1 VAL 13 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 4pgaA1 ILE 14 H 0.01 0.54 0.28 -0.55 8.25 8.53 4pgaA1 ILE 14 HA 0.02 0.37 1.09 -0.75 4.18 4.90 4pgaA1 ILE 14 HB 0.01 -0.10 0.15 -0.04 1.89 1.91 4pgaA1 ILE 14 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 4pgaA1 ILE 14 HG13 0.01 0.06 -0.19 -0.04 1.21 1.04 4pgaA1 ILE 14 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.69 4pgaA1 ILE 14 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 4pgaA1 LEU 15 H 0.02 0.72 0.27 -0.55 8.37 8.83 4pgaA1 LEU 15 HA 0.02 0.25 1.00 -0.75 4.35 4.87 4pgaA1 LEU 15 HB2 0.04 -0.04 0.16 -0.04 1.64 1.76 4pgaA1 LEU 15 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 4pgaA1 LEU 15 HG 0.02 0.05 -0.14 -0.04 1.64 1.53 4pgaA1 LEU 15 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 4pgaA1 LEU 15 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 4pgaA1 ALA 16 H 0.02 0.56 0.34 -0.55 8.40 8.78 4pgaA1 ALA 16 HA 0.02 0.06 0.80 -0.75 4.34 4.47 4pgaA1 ALA 16 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 4pgaA1 THR 17 H 0.01 0.50 0.36 -0.55 8.28 8.60 4pgaA1 THR 17 HA -0.01 0.16 1.03 -0.75 4.39 4.81 4pgaA1 THR 17 HB -0.07 -0.08 0.13 -0.04 4.32 4.25 4pgaA1 THR 17 HG23 0.05 0.06 -0.14 -0.04 1.22 1.15 4pgaA1 GLY 18 H -0.01 0.10 0.07 -0.55 8.43 8.05 4pgaA1 GLY 18 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 4pgaA1 GLY 18 HA3 -0.03 0.18 0.97 -0.51 4.01 4.62 4pgaA1 GLY 19 H -0.00 0.51 0.19 -0.55 8.43 8.57 4pgaA1 GLY 19 HA2 0.03 -0.08 0.50 -0.51 4.01 3.95 4pgaA1 GLY 19 HA3 0.03 0.11 0.26 -0.51 4.01 3.90 4pgaA1 THR 20 H 0.09 0.05 0.27 -0.55 8.28 8.14 4pgaA1 THR 20 HA 0.09 0.07 0.46 -0.75 4.39 4.25 4pgaA1 THR 20 HB 0.05 0.09 0.16 -0.04 4.32 4.58 4pgaA1 THR 20 HG23 -0.29 0.07 -0.51 -0.04 1.22 0.45 4pgaA1 ILE 21 H 0.02 0.08 -0.10 -0.55 8.25 7.70 4pgaA1 ILE 21 HA -0.03 0.09 0.39 -0.75 4.18 3.89 4pgaA1 ILE 21 HB 0.01 0.09 -0.25 -0.04 1.89 1.69 4pgaA1 ILE 21 HG12 0.02 0.05 -0.07 -0.04 1.49 1.45 4pgaA1 ILE 21 HG13 0.03 -0.24 0.13 -0.04 1.21 1.09 4pgaA1 ILE 21 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 4pgaA1 ILE 21 HD13 0.03 0.07 -0.02 -0.04 0.88 0.92 4pgaA1 ALA 22 H 0.01 0.18 -0.38 -0.55 8.40 7.67 4pgaA1 ALA 22 HA 0.00 0.22 0.73 -0.75 4.34 4.54 4pgaA1 ALA 22 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 4pgaA1 GLY 23 H -0.01 0.38 -0.50 -0.55 8.43 7.75 4pgaA1 GLY 23 HA2 0.07 0.10 0.48 -0.51 4.01 4.15 4pgaA1 GLY 23 HA3 0.07 -0.06 0.30 -0.51 4.01 3.81 4pgaA1 ALA 24 H 0.12 0.67 0.31 -0.55 8.40 8.95 4pgaA1 ALA 24 HA 0.02 0.01 0.72 -0.75 4.34 4.33 4pgaA1 ALA 24 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 4pgaA1 GLY 25 H 0.04 0.16 0.09 -0.55 8.43 8.17 4pgaA1 GLY 25 HA2 0.11 0.11 1.00 -0.51 4.01 4.73 4pgaA1 GLY 25 HA3 0.11 0.17 0.38 -0.51 4.01 4.16 4pgaA1 ALA 26 H 0.05 0.18 0.21 -0.55 8.40 8.30 4pgaA1 ALA 26 HA 0.02 0.12 0.35 -0.75 4.34 4.07 4pgaA1 ALA 26 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 4pgaA1 SER 27 H 0.03 0.10 0.02 -0.55 8.46 8.06 4pgaA1 SER 27 HA 0.01 0.28 0.59 -0.75 4.49 4.62 4pgaA1 SER 27 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 4pgaA1 SER 27 HB3 0.01 0.12 -0.14 -0.04 3.93 3.88 4pgaA1 ALA 28 H 0.01 0.21 0.16 -0.55 8.40 8.22 4pgaA1 ALA 28 HA 0.00 0.35 0.50 -0.75 4.34 4.43 4pgaA1 ALA 28 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 4pgaA1 ALA 29 H 0.01 0.06 -0.25 -0.55 8.40 7.67 4pgaA1 ALA 29 HA 0.01 0.14 0.46 -0.75 4.34 4.20 4pgaA1 ALA 29 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 4pgaA1 ASN 30 H 0.02 0.45 -0.48 -0.55 8.53 7.98 4pgaA1 ASN 30 HA 0.05 0.03 0.61 -0.75 4.76 4.70 4pgaA1 ASN 30 HB2 0.05 0.11 0.24 -0.04 2.88 3.23 4pgaA1 ASN 30 HB3 0.10 0.24 0.22 -0.04 2.79 3.30 4pgaA1 ASN 30 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 4pgaA1 ASN 30 HD22 0.04 -0.07 0.11 -0.04 7.74 7.78 4pgaA1 SER 31 H 0.05 0.36 0.20 -0.55 8.46 8.51 4pgaA1 SER 31 HA 0.00 0.14 0.57 -0.75 4.49 4.45 4pgaA1 SER 31 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 4pgaA1 SER 31 HB3 0.01 0.09 -0.01 -0.04 3.93 3.98 4pgaA1 ALA 32 H 0.12 -0.06 0.02 -0.55 8.40 7.93 4pgaA1 ALA 32 HA 0.33 0.27 0.94 -0.75 4.34 5.13 4pgaA1 ALA 32 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 4pgaA1 THR 33 H 0.14 -0.02 -0.08 -0.55 8.28 7.77 4pgaA1 THR 33 HA -0.15 0.21 0.95 -0.75 4.39 4.65 4pgaA1 THR 33 HB 0.02 -0.07 0.18 -0.04 4.32 4.41 4pgaA1 THR 33 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.11 4pgaA1 TYR 34 H -0.53 0.39 0.15 -0.55 8.29 7.74 4pgaA1 TYR 34 HA -0.00 0.06 0.67 -0.75 4.56 4.53 4pgaA1 TYR 34 HB2 0.00 0.07 -0.49 -0.04 3.06 2.60 4pgaA1 TYR 34 HB3 0.00 0.13 -0.40 -0.04 2.98 2.67 4pgaA1 TYR 34 HD2 0.00 -0.04 -0.86 -0.04 7.15 6.22 4pgaA1 TYR 34 HE2 0.01 -0.04 -0.15 -0.04 6.85 6.63 4pgaA1 GLN 35 H 0.17 0.84 0.33 -0.55 8.47 9.26 4pgaA1 GLN 35 HA -0.02 0.11 0.95 -0.75 4.36 4.64 4pgaA1 GLN 35 HB2 0.06 0.01 0.11 -0.04 2.15 2.28 4pgaA1 GLN 35 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 4pgaA1 GLN 35 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.34 4pgaA1 GLN 35 HG3 0.01 -0.15 -0.15 -0.04 2.39 2.06 4pgaA1 GLN 35 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 4pgaA1 GLN 35 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 4pgaA1 ALA 36 H 0.06 0.11 0.12 -0.55 8.40 8.14 4pgaA1 ALA 36 HA 0.17 0.05 0.39 -0.75 4.34 4.20 4pgaA1 ALA 36 HB3 0.10 -0.05 -0.02 -0.04 1.41 1.39 4pgaA1 ALA 37 H 0.05 0.50 -0.21 -0.55 8.40 8.19 4pgaA1 ALA 37 HA 0.02 -0.03 0.13 -0.75 4.34 3.70 4pgaA1 ALA 37 HB3 0.01 0.01 -0.45 -0.04 1.41 0.94 4pgaA1 LYS 38 H 0.03 0.56 -0.09 -0.55 8.42 8.36 4pgaA1 LYS 38 HA 0.02 0.19 0.90 -0.75 4.32 4.67 4pgaA1 LYS 38 HB2 0.03 0.06 -0.05 -0.04 1.87 1.87 4pgaA1 LYS 38 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 4pgaA1 LYS 38 HG2 0.05 0.03 -0.63 -0.04 1.46 0.87 4pgaA1 LYS 38 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 4pgaA1 LYS 38 HD2 0.02 0.14 -0.15 -0.04 1.69 1.66 4pgaA1 LYS 38 HD3 0.03 -0.07 -0.14 -0.04 1.68 1.45 4pgaA1 LYS 38 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 4pgaA1 LYS 38 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 4pgaA1 VAL 39 H 0.01 0.24 0.21 -0.55 8.24 8.16 4pgaA1 VAL 39 HA 0.01 0.17 0.74 -0.75 4.13 4.30 4pgaA1 VAL 39 HB 0.01 -0.08 0.04 -0.04 2.12 2.04 4pgaA1 VAL 39 HG13 0.01 0.04 -0.14 -0.04 0.97 0.83 4pgaA1 VAL 39 HG23 0.01 0.06 -0.18 -0.04 0.95 0.79 4pgaA1 GLY 40 H 0.01 0.15 0.13 -0.55 8.43 8.17 4pgaA1 GLY 40 HA2 0.01 0.16 0.36 -0.51 4.01 4.03 4pgaA1 GLY 40 HA3 0.01 0.06 0.28 -0.51 4.01 3.84 4pgaA1 VAL 41 H 0.01 0.20 0.13 -0.55 8.24 8.03 4pgaA1 VAL 41 HA 0.01 0.08 0.22 -0.75 4.13 3.68 4pgaA1 VAL 41 HB 0.01 0.01 0.08 -0.04 2.12 2.18 4pgaA1 VAL 41 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 4pgaA1 VAL 41 HG23 0.01 0.03 -0.02 -0.04 0.95 0.94 4pgaA1 ASP 42 H 0.01 0.09 -0.19 -0.55 8.40 7.76 4pgaA1 ASP 42 HA 0.01 0.09 0.22 -0.75 4.63 4.19 4pgaA1 ASP 42 HB2 0.01 -0.04 0.02 -0.04 2.71 2.65 4pgaA1 ASP 42 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 4pgaA1 LYS 43 H 0.01 0.22 -0.36 -0.55 8.42 7.74 4pgaA1 LYS 43 HA 0.01 0.12 0.61 -0.75 4.32 4.30 4pgaA1 LYS 43 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 4pgaA1 LYS 43 HB3 0.01 0.04 -0.08 -0.04 1.79 1.72 4pgaA1 LYS 43 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 4pgaA1 LYS 43 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 4pgaA1 LYS 43 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 4pgaA1 LYS 43 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 4pgaA1 LYS 43 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.83 4pgaA1 LYS 43 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 4pgaA1 LEU 44 H 0.01 0.40 -0.09 -0.55 8.37 8.14 4pgaA1 LEU 44 HA 0.01 0.05 0.38 -0.75 4.35 4.03 4pgaA1 LEU 44 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 4pgaA1 LEU 44 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 4pgaA1 LEU 44 HG 0.01 0.05 -0.22 -0.04 1.64 1.44 4pgaA1 LEU 44 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 4pgaA1 LEU 44 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 4pgaA1 ILE 45 H 0.01 0.47 -0.22 -0.55 8.25 7.96 4pgaA1 ILE 45 HA 0.02 0.05 0.23 -0.75 4.18 3.73 4pgaA1 ILE 45 HB 0.01 0.03 0.05 -0.04 1.89 1.94 4pgaA1 ILE 45 HG12 0.01 0.01 -0.10 -0.04 1.49 1.38 4pgaA1 ILE 45 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 4pgaA1 ILE 45 HG23 0.02 0.02 -0.20 -0.04 0.93 0.72 4pgaA1 ILE 45 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 4pgaA1 ALA 46 H 0.01 0.46 -0.08 -0.55 8.40 8.24 4pgaA1 ALA 46 HA 0.01 0.02 0.36 -0.75 4.34 3.98 4pgaA1 ALA 46 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 4pgaA1 GLY 47 H 0.01 0.32 -0.68 -0.55 8.43 7.54 4pgaA1 GLY 47 HA2 0.01 0.00 0.37 -0.51 4.01 3.88 4pgaA1 GLY 47 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 4pgaA1 VAL 48 H 0.03 0.61 -0.47 -0.55 8.24 7.85 4pgaA1 VAL 48 HA 0.03 0.13 0.74 -0.75 4.13 4.27 4pgaA1 VAL 48 HB 0.07 0.04 0.20 -0.04 2.12 2.38 4pgaA1 VAL 48 HG13 0.14 -0.07 0.01 -0.04 0.97 1.01 4pgaA1 VAL 48 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 4pgaA1 PRO 49 HA 0.03 0.11 0.32 -0.51 4.44 4.39 4pgaA1 PRO 49 HB2 0.02 0.00 -0.03 -0.04 2.28 2.24 4pgaA1 PRO 49 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 4pgaA1 PRO 49 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 4pgaA1 PRO 49 HG3 0.01 0.21 0.10 -0.04 2.03 2.31 4pgaA1 PRO 49 HD2 0.01 0.01 0.08 -0.04 3.68 3.74 4pgaA1 PRO 49 HD3 0.01 0.26 -0.26 -0.04 3.65 3.63 4pgaA1 GLU 50 H 0.06 0.11 -0.43 -0.55 8.60 7.79 4pgaA1 GLU 50 HA 0.09 0.11 0.47 -0.75 4.29 4.21 4pgaA1 GLU 50 HB2 0.13 0.00 -0.09 -0.04 2.09 2.09 4pgaA1 GLU 50 HB3 0.22 0.03 0.02 -0.04 1.99 2.21 4pgaA1 GLU 50 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.24 4pgaA1 GLU 50 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 4pgaA1 LEU 51 H 0.12 0.59 -0.24 -0.55 8.37 8.29 4pgaA1 LEU 51 HA 0.00 0.02 0.48 -0.75 4.35 4.09 4pgaA1 LEU 51 HB2 0.06 0.36 0.19 -0.04 1.64 2.21 4pgaA1 LEU 51 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 4pgaA1 LEU 51 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 4pgaA1 LEU 51 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 4pgaA1 LEU 51 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 4pgaA1 ALA 52 H 0.05 0.34 -0.38 -0.55 8.40 7.86 4pgaA1 ALA 52 HA 0.01 0.18 0.17 -0.75 4.34 3.94 4pgaA1 ALA 52 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 4pgaA1 ASP 53 H 0.05 0.26 -0.43 -0.55 8.40 7.73 4pgaA1 ASP 53 HA 0.02 0.11 0.63 -0.75 4.63 4.63 4pgaA1 ASP 53 HB2 0.08 0.09 0.06 -0.04 2.71 2.91 4pgaA1 ASP 53 HB3 0.04 -0.02 0.06 -0.04 2.70 2.75 4pgaA1 LEU 54 H -0.03 0.40 -0.12 -0.55 8.37 8.07 4pgaA1 LEU 54 HA -0.05 0.09 0.58 -0.75 4.35 4.21 4pgaA1 LEU 54 HB2 -0.14 0.11 0.13 -0.04 1.64 1.70 4pgaA1 LEU 54 HB3 -0.14 -0.01 -0.13 -0.04 1.64 1.31 4pgaA1 LEU 54 HG -0.25 -0.02 -0.05 -0.04 1.64 1.28 4pgaA1 LEU 54 HD13 -0.90 -0.07 -0.02 -0.04 0.93 -0.10 4pgaA1 LEU 54 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 4pgaA1 ALA 55 H -0.03 0.41 -0.01 -0.55 8.40 8.23 4pgaA1 ALA 55 HA -0.02 0.07 0.58 -0.75 4.34 4.22 4pgaA1 ALA 55 HB3 -0.03 0.03 -0.31 -0.04 1.41 1.07 4pgaA1 ASN 56 H -0.01 0.74 0.16 -0.55 8.53 8.88 4pgaA1 ASN 56 HA -0.00 0.09 0.88 -0.75 4.76 4.98 4pgaA1 ASN 56 HB2 -0.00 0.01 0.20 -0.04 2.88 3.04 4pgaA1 ASN 56 HB3 0.00 -0.05 0.06 -0.04 2.79 2.77 4pgaA1 ASN 56 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 4pgaA1 ASN 56 HD22 -0.00 0.15 -0.12 -0.04 7.74 7.73 4pgaA1 VAL 57 H 0.00 0.18 0.05 -0.55 8.24 7.92 4pgaA1 VAL 57 HA -0.00 0.49 1.13 -0.75 4.13 4.99 4pgaA1 VAL 57 HB 0.00 -0.06 -0.06 -0.04 2.12 1.97 4pgaA1 VAL 57 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 4pgaA1 VAL 57 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.85 4pgaA1 ARG 58 H 0.00 0.49 0.26 -0.55 8.46 8.67 4pgaA1 ARG 58 HA 0.01 0.10 0.45 -0.75 4.34 4.14 4pgaA1 ARG 58 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 4pgaA1 ARG 58 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 4pgaA1 ARG 58 HG2 0.00 0.07 -0.02 -0.04 1.67 1.69 4pgaA1 ARG 58 HG3 0.01 -0.07 -0.04 -0.04 1.67 1.53 4pgaA1 ARG 58 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 4pgaA1 ARG 58 HD3 0.00 0.01 -0.04 -0.04 3.22 3.16 4pgaA1 GLY 59 H 0.01 0.15 0.12 -0.55 8.43 8.17 4pgaA1 GLY 59 HA2 0.01 0.33 1.08 -0.51 4.01 4.92 4pgaA1 GLY 59 HA3 0.01 -0.11 0.27 -0.51 4.01 3.67 4pgaA1 GLU 60 H 0.01 0.57 0.33 -0.55 8.60 8.96 4pgaA1 GLU 60 HA 0.01 0.09 0.83 -0.75 4.29 4.47 4pgaA1 GLU 60 HB2 0.01 0.09 -0.23 -0.04 2.09 1.92 4pgaA1 GLU 60 HB3 0.01 0.01 0.05 -0.04 1.99 2.03 4pgaA1 GLU 60 HG2 0.01 -0.01 -0.40 -0.04 2.34 1.90 4pgaA1 GLU 60 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 4pgaA1 GLN 61 H 0.01 0.18 0.14 -0.55 8.47 8.25 4pgaA1 GLN 61 HA 0.01 0.03 0.91 -0.75 4.36 4.55 4pgaA1 GLN 61 HB2 0.01 -0.17 0.15 -0.04 2.15 2.10 4pgaA1 GLN 61 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 4pgaA1 GLN 61 HG2 0.00 0.00 -0.10 -0.04 2.40 2.27 4pgaA1 GLN 61 HG3 0.00 0.16 -0.21 -0.04 2.39 2.30 4pgaA1 GLN 61 HE21 0.00 -0.18 -0.04 -0.04 6.97 6.71 4pgaA1 GLN 61 HE22 -0.00 0.72 -0.03 -0.04 7.69 8.34 4pgaA1 VAL 62 H 0.01 0.58 0.40 -0.55 8.24 8.68 4pgaA1 VAL 62 HA 0.01 0.12 0.61 -0.75 4.13 4.12 4pgaA1 VAL 62 HB 0.02 0.04 0.08 -0.04 2.12 2.21 4pgaA1 VAL 62 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 4pgaA1 VAL 62 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 4pgaA1 MET 63 H -0.00 0.42 0.33 -0.55 8.47 8.67 4pgaA1 MET 63 HA -0.00 0.16 0.39 -0.75 4.52 4.31 4pgaA1 MET 63 HB2 -0.02 -0.12 0.09 -0.04 2.15 2.07 4pgaA1 MET 63 HB3 -0.01 0.15 0.01 -0.04 2.03 2.15 4pgaA1 MET 63 HG2 -0.01 -0.04 -0.09 -0.04 2.63 2.45 4pgaA1 MET 63 HG3 -0.04 0.08 0.01 -0.04 2.56 2.57 4pgaA1 MET 63 HE3 0.01 0.05 -0.05 -0.04 2.10 2.06 4pgaA1 GLN 64 H -0.01 0.19 -0.09 -0.55 8.47 8.01 4pgaA1 GLN 64 HA -0.01 0.06 0.42 -0.75 4.36 4.07 4pgaA1 GLN 64 HB2 -0.00 0.00 -0.05 -0.04 2.15 2.06 4pgaA1 GLN 64 HB3 -0.00 0.09 0.13 -0.04 2.02 2.19 4pgaA1 GLN 64 HG2 -0.00 0.07 -0.22 -0.04 2.40 2.20 4pgaA1 GLN 64 HG3 0.00 0.02 -0.17 -0.04 2.39 2.20 4pgaA1 GLN 64 HE21 0.01 -0.05 -0.50 -0.04 6.97 6.39 4pgaA1 GLN 64 HE22 0.01 0.04 -0.44 -0.04 7.69 7.26 4pgaA1 ILE 65 H -0.04 0.68 0.21 -0.55 8.25 8.55 4pgaA1 ILE 65 HA -0.02 0.31 1.07 -0.75 4.18 4.78 4pgaA1 ILE 65 HB -0.03 0.10 0.00 -0.04 1.89 1.91 4pgaA1 ILE 65 HG12 -0.07 0.13 0.05 -0.04 1.49 1.56 4pgaA1 ILE 65 HG13 -0.10 -0.19 -0.21 -0.04 1.21 0.67 4pgaA1 ILE 65 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 4pgaA1 ILE 65 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 4pgaA1 ALA 66 H -0.01 0.29 0.13 -0.55 8.40 8.27 4pgaA1 ALA 66 HA 0.01 -0.08 0.77 -0.75 4.34 4.28 4pgaA1 ALA 66 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 4pgaA1 SER 67 H 0.01 0.02 0.11 -0.55 8.46 8.06 4pgaA1 SER 67 HA -0.06 0.21 0.03 -0.75 4.49 3.92 4pgaA1 SER 67 HB2 0.05 0.17 -0.00 -0.04 3.95 4.13 4pgaA1 SER 67 HB3 -0.02 -0.14 0.10 -0.04 3.93 3.84 4pgaA1 GLU 68 H 0.02 0.01 -0.29 -0.55 8.60 7.79 4pgaA1 GLU 68 HA 0.03 0.14 0.57 -0.75 4.29 4.27 4pgaA1 GLU 68 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 4pgaA1 GLU 68 HB3 0.02 -0.11 0.07 -0.04 1.99 1.93 4pgaA1 GLU 68 HG2 -0.01 0.13 -0.25 -0.04 2.34 2.18 4pgaA1 GLU 68 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 4pgaA1 SER 69 H -0.01 0.34 -0.28 -0.55 8.46 7.96 4pgaA1 SER 69 HA -0.01 0.23 0.59 -0.75 4.49 4.55 4pgaA1 SER 69 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 4pgaA1 SER 69 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 4pgaA1 ILE 70 H -0.00 0.21 -0.43 -0.55 8.25 7.47 4pgaA1 ILE 70 HA -0.02 0.01 0.41 -0.75 4.18 3.82 4pgaA1 ILE 70 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 4pgaA1 ILE 70 HG12 -0.02 0.08 0.02 -0.04 1.49 1.53 4pgaA1 ILE 70 HG13 -0.03 -0.04 0.01 -0.04 1.21 1.11 4pgaA1 ILE 70 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 4pgaA1 ILE 70 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 4pgaA1 THR 71 H -0.03 0.05 0.21 -0.55 8.28 7.96 4pgaA1 THR 71 HA -0.03 0.33 0.95 -0.75 4.39 4.89 4pgaA1 THR 71 HB -0.03 0.01 0.15 -0.04 4.32 4.42 4pgaA1 THR 71 HG23 -0.02 0.07 -0.05 -0.04 1.22 1.19 4pgaA1 ASN 72 H -0.05 0.27 0.15 -0.55 8.53 8.35 4pgaA1 ASN 72 HA -0.14 0.09 0.42 -0.75 4.76 4.37 4pgaA1 ASN 72 HB2 -0.04 0.01 0.14 -0.04 2.88 2.95 4pgaA1 ASN 72 HB3 -0.07 0.07 0.02 -0.04 2.79 2.77 4pgaA1 ASN 72 HD21 -0.04 0.07 0.00 -0.04 7.03 7.03 4pgaA1 ASN 72 HD22 -0.03 0.09 -0.04 -0.04 7.74 7.71 4pgaA1 ASP 73 H -0.04 0.08 -0.19 -0.55 8.40 7.71 4pgaA1 ASP 73 HA -0.02 0.17 0.46 -0.75 4.63 4.48 4pgaA1 ASP 73 HB2 -0.02 -0.08 0.00 -0.04 2.71 2.57 4pgaA1 ASP 73 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.64 4pgaA1 ASP 74 H -0.03 0.03 -0.14 -0.55 8.40 7.71 4pgaA1 ASP 74 HA -0.01 0.10 0.57 -0.75 4.63 4.53 4pgaA1 ASP 74 HB2 -0.04 0.19 0.22 -0.04 2.71 3.04 4pgaA1 ASP 74 HB3 -0.02 0.00 -0.00 -0.04 2.70 2.64 4pgaA1 LEU 75 H -0.10 0.42 -0.23 -0.55 8.37 7.91 4pgaA1 LEU 75 HA -0.08 -0.01 0.37 -0.75 4.35 3.88 4pgaA1 LEU 75 HB2 -0.34 0.14 0.11 -0.04 1.64 1.50 4pgaA1 LEU 75 HB3 -0.99 0.05 -0.16 -0.04 1.64 0.50 4pgaA1 LEU 75 HG -0.18 -0.02 -0.10 -0.04 1.64 1.30 4pgaA1 LEU 75 HD13 -0.54 0.01 -0.11 -0.04 0.93 0.25 4pgaA1 LEU 75 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 4pgaA1 LEU 76 H -0.07 0.46 -0.06 -0.55 8.37 8.15 4pgaA1 LEU 76 HA 0.17 0.06 0.53 -0.75 4.35 4.36 4pgaA1 LEU 76 HB2 0.01 -0.00 0.17 -0.04 1.64 1.77 4pgaA1 LEU 76 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 4pgaA1 LEU 76 HG 0.01 -0.03 -0.05 -0.04 1.64 1.54 4pgaA1 LEU 76 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.65 4pgaA1 LEU 76 HD23 0.16 0.03 -0.11 -0.04 0.89 0.93 4pgaA1 LYS 77 H 0.02 0.57 -0.20 -0.55 8.42 8.25 4pgaA1 LYS 77 HA 0.04 0.06 0.37 -0.75 4.32 4.03 4pgaA1 LYS 77 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 4pgaA1 LYS 77 HB3 0.01 0.04 0.17 -0.04 1.79 1.98 4pgaA1 LYS 77 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 4pgaA1 LYS 77 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 4pgaA1 LYS 77 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 4pgaA1 LYS 77 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 4pgaA1 LYS 77 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 4pgaA1 LYS 77 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 4pgaA1 LEU 78 H 0.05 0.44 -0.22 -0.55 8.37 8.10 4pgaA1 LEU 78 HA 0.06 0.02 0.48 -0.75 4.35 4.16 4pgaA1 LEU 78 HB2 0.07 0.03 0.08 -0.04 1.64 1.78 4pgaA1 LEU 78 HB3 0.12 0.09 0.13 -0.04 1.64 1.95 4pgaA1 LEU 78 HG 0.12 0.02 -0.19 -0.04 1.64 1.55 4pgaA1 LEU 78 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.91 4pgaA1 LEU 78 HD23 0.15 -0.03 -0.09 -0.04 0.89 0.89 4pgaA1 GLY 79 H 0.20 0.65 -0.06 -0.55 8.43 8.68 4pgaA1 GLY 79 HA2 0.11 -0.02 0.35 -0.51 4.01 3.94 4pgaA1 GLY 79 HA3 0.21 0.11 0.28 -0.51 4.01 4.10 4pgaA1 LYS 80 H 0.08 0.53 -0.28 -0.55 8.42 8.20 4pgaA1 LYS 80 HA 0.04 0.03 0.40 -0.75 4.32 4.03 4pgaA1 LYS 80 HB2 0.05 0.20 0.15 -0.04 1.87 2.22 4pgaA1 LYS 80 HB3 0.03 -0.04 -0.11 -0.04 1.79 1.64 4pgaA1 LYS 80 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 4pgaA1 LYS 80 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 4pgaA1 LYS 80 HD2 0.05 -0.08 -0.06 -0.04 1.69 1.57 4pgaA1 LYS 80 HD3 0.07 0.17 0.06 -0.04 1.68 1.93 4pgaA1 LYS 80 HE2 0.05 0.20 0.16 -0.04 2.99 3.36 4pgaA1 LYS 80 HE3 0.03 -0.13 0.03 -0.04 2.99 2.89 4pgaA1 ARG 81 H 0.04 0.49 -0.12 -0.55 8.46 8.32 4pgaA1 ARG 81 HA 0.02 0.02 0.55 -0.75 4.34 4.18 4pgaA1 ARG 81 HB2 0.03 0.04 0.15 -0.04 1.90 2.07 4pgaA1 ARG 81 HB3 0.04 0.11 0.19 -0.04 1.80 2.10 4pgaA1 ARG 81 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.57 4pgaA1 ARG 81 HG3 0.03 -0.02 -0.18 -0.04 1.67 1.46 4pgaA1 ARG 81 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 4pgaA1 ARG 81 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 4pgaA1 VAL 82 H 0.05 0.55 -0.24 -0.55 8.24 8.04 4pgaA1 VAL 82 HA 0.03 -0.00 0.34 -0.75 4.13 3.75 4pgaA1 VAL 82 HB 0.04 0.14 0.11 -0.04 2.12 2.37 4pgaA1 VAL 82 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 4pgaA1 VAL 82 HG23 0.05 0.03 -0.07 -0.04 0.95 0.92 4pgaA1 ALA 83 H 0.02 0.52 -0.11 -0.55 8.40 8.29 4pgaA1 ALA 83 HA 0.01 0.02 0.38 -0.75 4.34 3.99 4pgaA1 ALA 83 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 4pgaA1 GLU 84 H 0.02 0.50 -0.21 -0.55 8.60 8.36 4pgaA1 GLU 84 HA 0.01 0.01 0.29 -0.75 4.29 3.85 4pgaA1 GLU 84 HB2 0.02 0.12 0.17 -0.04 2.09 2.36 4pgaA1 GLU 84 HB3 0.01 -0.06 -0.07 -0.04 1.99 1.84 4pgaA1 GLU 84 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 4pgaA1 GLU 84 HG3 0.02 0.11 0.06 -0.04 2.34 2.49 4pgaA1 LEU 85 H 0.02 0.51 -0.10 -0.55 8.37 8.24 4pgaA1 LEU 85 HA 0.01 -0.03 0.48 -0.75 4.35 4.05 4pgaA1 LEU 85 HB2 0.02 0.18 0.16 -0.04 1.64 1.95 4pgaA1 LEU 85 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 4pgaA1 LEU 85 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 4pgaA1 LEU 85 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 4pgaA1 LEU 85 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 4pgaA1 ALA 86 H 0.01 0.54 -0.23 -0.55 8.40 8.17 4pgaA1 ALA 86 HA 0.01 0.04 0.27 -0.75 4.34 3.91 4pgaA1 ALA 86 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 4pgaA1 ASP 87 H 0.01 0.32 -0.40 -0.55 8.40 7.78 4pgaA1 ASP 87 HA 0.00 0.06 0.74 -0.75 4.63 4.67 4pgaA1 ASP 87 HB2 0.00 0.17 0.14 -0.04 2.71 2.98 4pgaA1 ASP 87 HB3 0.00 -0.12 0.00 -0.04 2.70 2.55 4pgaA1 SER 88 H 0.00 0.28 -0.16 -0.55 8.46 8.04 4pgaA1 SER 88 HA 0.00 -0.03 0.57 -0.75 4.49 4.27 4pgaA1 SER 88 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 4pgaA1 SER 88 HB3 0.01 0.28 0.15 -0.04 3.93 4.33 4pgaA1 ASN 89 H 0.00 0.06 0.20 -0.55 8.53 8.25 4pgaA1 ASN 89 HA -0.00 0.27 0.50 -0.75 4.76 4.78 4pgaA1 ASN 89 HB2 -0.00 -0.07 0.11 -0.04 2.88 2.88 4pgaA1 ASN 89 HB3 -0.00 0.01 0.10 -0.04 2.79 2.86 4pgaA1 ASN 89 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 4pgaA1 ASN 89 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 4pgaA1 ASP 90 H 0.00 0.00 -0.16 -0.55 8.40 7.70 4pgaA1 ASP 90 HA 0.00 0.15 0.55 -0.75 4.63 4.59 4pgaA1 ASP 90 HB2 0.00 0.00 -0.03 -0.04 2.71 2.64 4pgaA1 ASP 90 HB3 0.00 0.01 0.12 -0.04 2.70 2.79 4pgaA1 VAL 91 H 0.00 0.33 -0.80 -0.55 8.24 7.22 4pgaA1 VAL 91 HA 0.00 0.10 0.88 -0.75 4.13 4.36 4pgaA1 VAL 91 HB 0.00 0.30 0.04 -0.04 2.12 2.42 4pgaA1 VAL 91 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.61 4pgaA1 VAL 91 HG23 0.01 -0.08 -0.21 -0.04 0.95 0.63 4pgaA1 ASP 92 H 0.00 0.58 0.30 -0.55 8.40 8.73 4pgaA1 ASP 92 HA -0.00 0.17 0.95 -0.75 4.63 4.99 4pgaA1 ASP 92 HB2 -0.00 0.02 0.17 -0.04 2.71 2.86 4pgaA1 ASP 92 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 4pgaA1 GLY 93 H 0.00 0.34 0.32 -0.55 8.43 8.54 4pgaA1 GLY 93 HA2 0.01 0.24 0.71 -0.51 4.01 4.46 4pgaA1 GLY 93 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 4pgaA1 ILE 94 H 0.02 0.82 0.26 -0.55 8.25 8.79 4pgaA1 ILE 94 HA 0.01 0.21 1.11 -0.75 4.18 4.75 4pgaA1 ILE 94 HB 0.02 -0.01 0.15 -0.04 1.89 2.00 4pgaA1 ILE 94 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.31 4pgaA1 ILE 94 HG13 0.01 -0.03 -0.55 -0.04 1.21 0.60 4pgaA1 ILE 94 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 4pgaA1 ILE 94 HD13 0.02 0.02 -0.16 -0.04 0.88 0.71 4pgaA1 VAL 95 H 0.01 0.73 0.32 -0.55 8.24 8.75 4pgaA1 VAL 95 HA 0.01 0.30 1.03 -0.75 4.13 4.72 4pgaA1 VAL 95 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 4pgaA1 VAL 95 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.66 4pgaA1 VAL 95 HG23 -0.00 0.02 -0.32 -0.04 0.95 0.60 4pgaA1 ILE 96 H 0.02 0.77 0.32 -0.55 8.25 8.82 4pgaA1 ILE 96 HA 0.04 0.26 1.08 -0.75 4.18 4.81 4pgaA1 ILE 96 HB 0.05 -0.06 0.11 -0.04 1.89 1.94 4pgaA1 ILE 96 HG12 0.06 0.01 -0.09 -0.04 1.49 1.43 4pgaA1 ILE 96 HG13 0.04 -0.06 -0.42 -0.04 1.21 0.73 4pgaA1 ILE 96 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.83 4pgaA1 ILE 96 HD13 0.05 0.01 -0.17 -0.04 0.88 0.72 4pgaA1 THR 97 H 0.04 0.33 0.18 -0.55 8.28 8.28 4pgaA1 THR 97 HA 0.05 0.36 0.99 -0.75 4.39 5.04 4pgaA1 THR 97 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 4pgaA1 THR 97 HG23 0.02 0.02 -0.08 -0.04 1.22 1.15 4pgaA1 HIS 98 H 0.10 0.56 0.38 -0.55 8.41 8.91 4pgaA1 HIS 98 HA 0.02 0.04 0.68 -0.75 4.63 4.62 4pgaA1 HIS 98 HB2 0.01 0.11 -0.42 -0.04 3.26 2.93 4pgaA1 HIS 98 HB3 0.00 0.00 -0.16 -0.04 3.20 3.00 4pgaA1 HIS 98 HD2 0.03 0.09 -0.12 -0.04 6.97 6.92 4pgaA1 HIS 98 HE1 0.05 -0.11 -0.36 -0.04 7.75 7.29 4pgaA1 GLY 99 H -0.14 0.17 0.00 -0.55 8.43 7.92 4pgaA1 GLY 99 HA2 0.10 -0.05 0.85 -0.51 4.01 4.40 4pgaA1 GLY 99 HA3 0.07 -0.12 0.44 -0.51 4.01 3.89 4pgaA1 THR 100 H 0.15 0.12 0.24 -0.55 8.28 8.25 4pgaA1 THR 100 HA 0.27 0.19 0.32 -0.75 4.39 4.41 4pgaA1 THR 100 HB 0.47 0.09 0.02 -0.04 4.32 4.86 4pgaA1 THR 100 HG23 0.20 0.00 -0.05 -0.04 1.22 1.33 4pgaA1 ASP 101 H 0.14 -0.07 -0.15 -0.55 8.40 7.77 4pgaA1 ASP 101 HA 0.08 0.16 0.19 -0.75 4.63 4.31 4pgaA1 ASP 101 HB2 0.08 -0.25 -0.04 -0.04 2.71 2.46 4pgaA1 ASP 101 HB3 0.06 0.17 -0.19 -0.04 2.70 2.70 4pgaA1 THR 102 H 0.18 -0.02 -0.26 -0.55 8.28 7.63 4pgaA1 THR 102 HA 0.11 0.30 0.82 -0.75 4.39 4.87 4pgaA1 THR 102 HB 0.11 -0.02 0.14 -0.04 4.32 4.51 4pgaA1 THR 102 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 4pgaA1 LEU 103 H 0.21 0.14 -0.42 -0.55 8.37 7.76 4pgaA1 LEU 103 HA -0.52 0.02 0.35 -0.75 4.35 3.44 4pgaA1 LEU 103 HB2 0.12 0.15 0.05 -0.04 1.64 1.91 4pgaA1 LEU 103 HB3 0.13 0.06 -0.02 -0.04 1.64 1.78 4pgaA1 LEU 103 HG -0.26 -0.02 -0.15 -0.04 1.64 1.17 4pgaA1 LEU 103 HD13 -0.16 -0.01 -0.37 -0.04 0.93 0.34 4pgaA1 LEU 103 HD23 -0.38 0.03 -0.36 -0.04 0.89 0.14 4pgaA1 GLU 104 H 0.19 0.13 -0.43 -0.55 8.60 7.95 4pgaA1 GLU 104 HA 0.10 0.14 0.15 -0.75 4.29 3.93 4pgaA1 GLU 104 HB2 0.14 0.44 0.08 -0.04 2.09 2.71 4pgaA1 GLU 104 HB3 0.28 -0.16 -0.05 -0.04 1.99 2.02 4pgaA1 GLU 104 HG2 0.12 -0.11 -0.19 -0.04 2.34 2.12 4pgaA1 GLU 104 HG3 0.11 0.05 -0.38 -0.04 2.34 2.08 4pgaA1 GLU 105 H 0.09 0.35 -0.48 -0.55 8.60 8.00 4pgaA1 GLU 105 HA 0.16 0.19 0.73 -0.75 4.29 4.61 4pgaA1 GLU 105 HB2 0.08 0.08 0.16 -0.04 2.09 2.37 4pgaA1 GLU 105 HB3 0.07 0.02 0.03 -0.04 1.99 2.07 4pgaA1 GLU 105 HG2 0.10 0.08 -0.12 -0.04 2.34 2.36 4pgaA1 GLU 105 HG3 0.09 -0.10 -0.09 -0.04 2.34 2.21 4pgaA1 THR 106 H 0.02 0.35 0.03 -0.55 8.28 8.13 4pgaA1 THR 106 HA 0.13 0.05 0.30 -0.75 4.39 4.11 4pgaA1 THR 106 HB -0.31 0.06 0.08 -0.04 4.32 4.11 4pgaA1 THR 106 HG23 0.12 0.01 -0.16 -0.04 1.22 1.14 4pgaA1 ALA 107 H -0.01 0.54 -0.14 -0.55 8.40 8.25 4pgaA1 ALA 107 HA 0.05 -0.01 0.28 -0.75 4.34 3.90 4pgaA1 ALA 107 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 4pgaA1 TYR 108 H 0.24 0.25 -0.44 -0.55 8.29 7.78 4pgaA1 TYR 108 HA 0.07 0.03 0.33 -0.75 4.56 4.24 4pgaA1 TYR 108 HB2 0.09 0.26 0.19 -0.04 3.06 3.55 4pgaA1 TYR 108 HB3 0.10 -0.02 0.12 -0.04 2.98 3.14 4pgaA1 TYR 108 HD2 0.09 -0.08 0.09 -0.04 7.15 7.20 4pgaA1 TYR 108 HE2 0.10 0.06 -0.03 -0.04 6.85 6.94 4pgaA1 PHE 109 H 0.25 0.46 -0.19 -0.55 8.34 8.31 4pgaA1 PHE 109 HA -0.16 0.05 0.39 -0.75 4.62 4.15 4pgaA1 PHE 109 HB2 -0.02 0.01 0.05 -0.04 3.15 3.15 4pgaA1 PHE 109 HB3 0.01 0.07 0.17 -0.04 3.06 3.27 4pgaA1 PHE 109 HD2 -0.05 0.01 -0.07 -0.04 7.28 7.14 4pgaA1 PHE 109 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 4pgaA1 PHE 109 HZ -0.02 0.03 -0.16 -0.04 7.32 7.13 4pgaA1 LEU 110 H 0.14 0.63 -0.04 -0.55 8.37 8.56 4pgaA1 LEU 110 HA -0.22 -0.00 0.42 -0.75 4.35 3.79 4pgaA1 LEU 110 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 4pgaA1 LEU 110 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 4pgaA1 LEU 110 HG 0.22 0.11 0.04 -0.04 1.64 1.96 4pgaA1 LEU 110 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 4pgaA1 LEU 110 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 4pgaA1 ASN 111 H 0.06 0.46 -0.30 -0.55 8.53 8.21 4pgaA1 ASN 111 HA 0.08 -0.08 0.47 -0.75 4.76 4.47 4pgaA1 ASN 111 HB2 0.17 0.14 0.14 -0.04 2.88 3.28 4pgaA1 ASN 111 HB3 0.25 0.21 0.02 -0.04 2.79 3.23 4pgaA1 ASN 111 HD21 0.13 0.05 0.03 -0.04 7.03 7.19 4pgaA1 ASN 111 HD22 0.33 0.12 -0.01 -0.04 7.74 8.14 4pgaA1 LEU 112 H -0.12 0.38 -0.44 -0.55 8.37 7.64 4pgaA1 LEU 112 HA 0.12 0.10 0.73 -0.75 4.35 4.55 4pgaA1 LEU 112 HB2 -0.31 0.12 0.12 -0.04 1.64 1.53 4pgaA1 LEU 112 HB3 -0.24 -0.09 -0.02 -0.04 1.64 1.24 4pgaA1 LEU 112 HG -0.52 0.19 0.00 -0.04 1.64 1.28 4pgaA1 LEU 112 HD13 -0.67 -0.05 -0.12 -0.04 0.93 0.06 4pgaA1 LEU 112 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 4pgaA1 VAL 113 H -0.21 0.25 -0.07 -0.55 8.24 7.65 4pgaA1 VAL 113 HA -0.02 0.34 0.73 -0.75 4.13 4.42 4pgaA1 VAL 113 HB -0.18 -0.20 -0.00 -0.04 2.12 1.69 4pgaA1 VAL 113 HG13 -0.37 0.02 -0.23 -0.04 0.97 0.35 4pgaA1 VAL 113 HG23 -0.72 0.08 -0.17 -0.04 0.95 0.11 4pgaA1 GLN 114 H -0.07 0.46 0.06 -0.55 8.47 8.37 4pgaA1 GLN 114 HA -0.03 0.07 0.94 -0.75 4.36 4.58 4pgaA1 GLN 114 HB2 -0.00 0.06 0.20 -0.04 2.15 2.36 4pgaA1 GLN 114 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.98 4pgaA1 GLN 114 HG2 -0.09 -0.02 0.08 -0.04 2.40 2.33 4pgaA1 GLN 114 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 4pgaA1 GLN 114 HE21 0.01 0.53 0.23 -0.04 6.97 7.70 4pgaA1 GLN 114 HE22 -0.03 -0.11 0.01 -0.04 7.69 7.52 4pgaA1 LYS 115 H -0.01 0.15 -0.10 -0.55 8.42 7.90 4pgaA1 LYS 115 HA 0.00 0.14 0.40 -0.75 4.32 4.12 4pgaA1 LYS 115 HB2 -0.01 -0.11 0.10 -0.04 1.87 1.81 4pgaA1 LYS 115 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 4pgaA1 LYS 115 HG2 -0.01 0.17 -0.15 -0.04 1.46 1.44 4pgaA1 LYS 115 HG3 0.00 0.05 -0.19 -0.04 1.46 1.28 4pgaA1 LYS 115 HD2 -0.02 0.18 -0.27 -0.04 1.69 1.54 4pgaA1 LYS 115 HD3 -0.01 -0.20 -0.10 -0.04 1.68 1.33 4pgaA1 LYS 115 HE2 -0.03 -0.12 -0.07 -0.04 2.99 2.74 4pgaA1 LYS 115 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.83 4pgaA1 THR 116 H 0.01 0.47 -0.18 -0.55 8.28 8.03 4pgaA1 THR 116 HA -0.00 0.14 0.37 -0.75 4.39 4.15 4pgaA1 THR 116 HB 0.00 0.07 -0.06 -0.04 4.32 4.29 4pgaA1 THR 116 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 4pgaA1 ASP 117 H -0.00 0.18 0.14 -0.55 8.40 8.17 4pgaA1 ASP 117 HA 0.03 0.21 0.55 -0.75 4.63 4.66 4pgaA1 ASP 117 HB2 -0.00 -0.12 0.29 -0.04 2.71 2.84 4pgaA1 ASP 117 HB3 -0.00 0.03 0.14 -0.04 2.70 2.82 4pgaA1 LYS 118 H 0.01 -0.01 0.09 -0.55 8.42 7.95 4pgaA1 LYS 118 HA 0.00 0.17 0.64 -0.75 4.32 4.39 4pgaA1 LYS 118 HB2 0.01 -0.13 -0.01 -0.04 1.87 1.70 4pgaA1 LYS 118 HB3 0.01 0.20 -0.04 -0.04 1.79 1.92 4pgaA1 LYS 118 HG2 -0.00 0.02 0.13 -0.04 1.46 1.57 4pgaA1 LYS 118 HG3 0.00 -0.17 0.13 -0.04 1.46 1.38 4pgaA1 LYS 118 HD2 0.00 -0.10 0.02 -0.04 1.69 1.58 4pgaA1 LYS 118 HD3 0.00 0.09 -0.07 -0.04 1.68 1.66 4pgaA1 LYS 118 HE2 -0.00 -0.13 0.11 -0.04 2.99 2.94 4pgaA1 LYS 118 HE3 -0.00 -0.10 0.11 -0.04 2.99 2.96 4pgaA1 PRO 119 HA 0.04 0.07 0.46 -0.51 4.44 4.50 4pgaA1 PRO 119 HB2 0.03 -0.13 0.11 -0.04 2.28 2.25 4pgaA1 PRO 119 HB3 0.06 0.04 -0.03 -0.04 2.02 2.05 4pgaA1 PRO 119 HG2 0.02 0.35 0.13 -0.04 2.03 2.49 4pgaA1 PRO 119 HG3 0.02 -0.04 -0.04 -0.04 2.03 1.93 4pgaA1 PRO 119 HD2 0.01 0.35 0.43 -0.04 3.68 4.43 4pgaA1 PRO 119 HD3 0.01 0.07 0.31 -0.04 3.65 3.99 4pgaA1 ILE 120 H 0.04 0.25 0.15 -0.55 8.25 8.14 4pgaA1 ILE 120 HA 0.03 0.26 0.85 -0.75 4.18 4.56 4pgaA1 ILE 120 HB 0.03 -0.06 0.12 -0.04 1.89 1.95 4pgaA1 ILE 120 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 4pgaA1 ILE 120 HG13 0.03 0.14 -0.37 -0.04 1.21 0.97 4pgaA1 ILE 120 HG23 0.03 -0.04 -0.17 -0.04 0.93 0.71 4pgaA1 ILE 120 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.76 4pgaA1 VAL 121 H 0.02 0.84 0.31 -0.55 8.24 8.85 4pgaA1 VAL 121 HA 0.02 0.29 1.07 -0.75 4.13 4.75 4pgaA1 VAL 121 HB 0.01 -0.02 0.10 -0.04 2.12 2.16 4pgaA1 VAL 121 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.71 4pgaA1 VAL 121 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 4pgaA1 VAL 122 H -0.01 0.73 0.39 -0.55 8.24 8.79 4pgaA1 VAL 122 HA -0.00 0.24 1.10 -0.75 4.13 4.71 4pgaA1 VAL 122 HB -0.08 -0.04 0.04 -0.04 2.12 1.99 4pgaA1 VAL 122 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.69 4pgaA1 VAL 122 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.81 4pgaA1 VAL 123 H -0.01 0.69 0.33 -0.55 8.24 8.71 4pgaA1 VAL 123 HA -0.09 0.06 0.87 -0.75 4.13 4.22 4pgaA1 VAL 123 HB -0.02 0.03 -0.25 -0.04 2.12 1.83 4pgaA1 VAL 123 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 4pgaA1 VAL 123 HG23 -0.02 0.06 -0.12 -0.04 0.95 0.84 4pgaA1 GLY 124 H -0.10 0.15 0.05 -0.55 8.43 7.99 4pgaA1 GLY 124 HA2 0.02 0.11 0.43 -0.51 4.01 4.07 4pgaA1 GLY 124 HA3 0.02 0.00 0.46 -0.51 4.01 3.99 4pgaA1 SER 125 H 0.04 0.15 0.21 -0.55 8.46 8.32 4pgaA1 SER 125 HA 0.03 0.17 0.59 -0.75 4.49 4.53 4pgaA1 SER 125 HB2 -0.01 -0.10 0.11 -0.04 3.95 3.90 4pgaA1 SER 125 HB3 -0.00 0.10 -0.21 -0.04 3.93 3.78 4pgaA1 MET 126 H 0.04 0.18 0.17 -0.55 8.47 8.30 4pgaA1 MET 126 HA 0.07 0.07 0.81 -0.75 4.52 4.71 4pgaA1 MET 126 HB2 0.04 -0.06 0.06 -0.04 2.15 2.14 4pgaA1 MET 126 HB3 0.04 0.21 -0.04 -0.04 2.03 2.20 4pgaA1 MET 126 HG2 0.13 -0.09 -0.03 -0.04 2.63 2.59 4pgaA1 MET 126 HG3 0.06 0.40 -0.07 -0.04 2.56 2.92 4pgaA1 MET 126 HE3 0.02 0.06 -0.09 -0.04 2.10 2.05 4pgaA1 ARG 127 H -0.04 -0.06 -0.02 -0.55 8.46 7.79 4pgaA1 ARG 127 HA -0.17 0.45 0.94 -0.75 4.34 4.81 4pgaA1 ARG 127 HB2 -0.05 -0.34 0.10 -0.04 1.90 1.57 4pgaA1 ARG 127 HB3 -0.08 0.17 0.01 -0.04 1.80 1.85 4pgaA1 ARG 127 HG2 -0.02 0.16 -0.01 -0.04 1.67 1.75 4pgaA1 ARG 127 HG3 -0.01 -0.15 -0.30 -0.04 1.67 1.16 4pgaA1 ARG 127 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 4pgaA1 ARG 127 HD3 -0.02 0.14 -0.14 -0.04 3.22 3.17 4pgaA1 PRO 128 HA -0.25 0.28 0.53 -0.51 4.44 4.50 4pgaA1 PRO 128 HB2 -0.15 -0.13 -0.29 -0.04 2.28 1.68 4pgaA1 PRO 128 HB3 -0.52 -0.01 -0.28 -0.04 2.02 1.17 4pgaA1 PRO 128 HG2 -0.15 -0.05 -0.01 -0.04 2.03 1.78 4pgaA1 PRO 128 HG3 -0.24 0.12 -0.15 -0.04 2.03 1.72 4pgaA1 PRO 128 HD2 -0.27 0.21 0.27 -0.04 3.68 3.85 4pgaA1 PRO 128 HD3 -1.30 0.13 -0.02 -0.04 3.65 2.42 4pgaA1 GLY 129 H -0.08 0.41 0.17 -0.55 8.43 8.39 4pgaA1 GLY 129 HA2 -0.04 -0.04 0.19 -0.51 4.01 3.61 4pgaA1 GLY 129 HA3 -0.03 0.10 0.35 -0.51 4.01 3.92 4pgaA1 THR 130 H -0.05 -0.02 -0.47 -0.55 8.28 7.20 4pgaA1 THR 130 HA -0.01 0.20 0.76 -0.75 4.39 4.58 4pgaA1 THR 130 HB 0.00 0.03 -0.11 -0.04 4.32 4.20 4pgaA1 THR 130 HG23 0.00 0.03 -0.02 -0.04 1.22 1.20 4pgaA1 ALA 131 H -0.05 0.26 -0.22 -0.55 8.40 7.84 4pgaA1 ALA 131 HA -0.01 0.05 0.52 -0.75 4.34 4.15 4pgaA1 ALA 131 HB3 -0.04 0.05 -0.13 -0.04 1.41 1.25 4pgaA1 MET 132 H -0.01 0.58 0.26 -0.55 8.47 8.76 4pgaA1 MET 132 HA -0.01 0.05 0.54 -0.75 4.52 4.35 4pgaA1 MET 132 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 4pgaA1 MET 132 HB3 -0.00 -0.05 0.11 -0.04 2.03 2.04 4pgaA1 MET 132 HG2 -0.00 0.11 0.04 -0.04 2.63 2.74 4pgaA1 MET 132 HG3 -0.00 0.01 -0.08 -0.04 2.56 2.45 4pgaA1 MET 132 HE3 0.00 -0.03 -0.14 -0.04 2.10 1.89 4pgaA1 SER 133 H -0.01 0.12 0.16 -0.55 8.46 8.18 4pgaA1 SER 133 HA -0.01 0.03 0.28 -0.75 4.49 4.03 4pgaA1 SER 133 HB2 -0.01 0.17 -0.12 -0.04 3.95 3.95 4pgaA1 SER 133 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 4pgaA1 ALA 134 H -0.02 0.19 -0.15 -0.55 8.40 7.87 4pgaA1 ALA 134 HA -0.03 0.02 0.26 -0.75 4.34 3.83 4pgaA1 ALA 134 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 4pgaA1 ASP 135 H -0.02 0.10 0.22 -0.55 8.40 8.15 4pgaA1 ASP 135 HA -0.01 0.24 0.65 -0.75 4.63 4.76 4pgaA1 ASP 135 HB2 0.01 -0.02 0.27 -0.04 2.71 2.93 4pgaA1 ASP 135 HB3 0.00 0.13 0.18 -0.04 2.70 2.97 4pgaA1 GLY 136 H -0.02 0.17 -0.29 -0.55 8.43 7.74 4pgaA1 GLY 136 HA2 0.00 0.09 0.07 -0.51 4.01 3.67 4pgaA1 GLY 136 HA3 -0.01 0.12 0.24 -0.51 4.01 3.85 4pgaA1 MET 137 H -0.00 0.17 -0.11 -0.55 8.47 7.98 4pgaA1 MET 137 HA 0.02 0.12 0.34 -0.75 4.52 4.25 4pgaA1 MET 137 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.18 4pgaA1 MET 137 HB3 -0.00 0.09 0.07 -0.04 2.03 2.15 4pgaA1 MET 137 HG2 -0.01 0.12 0.06 -0.04 2.63 2.76 4pgaA1 MET 137 HG3 -0.00 0.04 0.03 -0.04 2.56 2.59 4pgaA1 MET 137 HE3 -0.02 0.02 0.08 -0.04 2.10 2.14 4pgaA1 LEU 138 H 0.00 0.15 -0.12 -0.55 8.37 7.86 4pgaA1 LEU 138 HA 0.03 0.07 0.36 -0.75 4.35 4.05 4pgaA1 LEU 138 HB2 -0.02 0.02 0.09 -0.04 1.64 1.70 4pgaA1 LEU 138 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 4pgaA1 LEU 138 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 4pgaA1 LEU 138 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 4pgaA1 LEU 138 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 4pgaA1 ASN 139 H 0.02 0.29 -0.22 -0.55 8.53 8.08 4pgaA1 ASN 139 HA 0.03 0.03 0.46 -0.75 4.76 4.52 4pgaA1 ASN 139 HB2 0.01 -0.00 0.20 -0.04 2.88 3.05 4pgaA1 ASN 139 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 4pgaA1 ASN 139 HD21 0.02 -0.18 0.16 -0.04 7.03 7.00 4pgaA1 ASN 139 HD22 0.01 0.31 0.27 -0.04 7.74 8.30 4pgaA1 LEU 140 H 0.04 0.60 -0.08 -0.55 8.37 8.39 4pgaA1 LEU 140 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 4pgaA1 LEU 140 HB2 0.04 0.18 0.15 -0.04 1.64 1.96 4pgaA1 LEU 140 HB3 0.06 0.06 0.03 -0.04 1.64 1.75 4pgaA1 LEU 140 HG 0.02 -0.07 -0.08 -0.04 1.64 1.48 4pgaA1 LEU 140 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 4pgaA1 LEU 140 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 4pgaA1 TYR 141 H 0.17 0.61 0.01 -0.55 8.29 8.53 4pgaA1 TYR 141 HA 0.00 0.02 0.45 -0.75 4.56 4.28 4pgaA1 TYR 141 HB2 0.00 0.05 0.08 -0.04 3.06 3.15 4pgaA1 TYR 141 HB3 0.00 0.07 0.12 -0.04 2.98 3.12 4pgaA1 TYR 141 HD2 0.00 -0.03 -0.20 -0.04 7.15 6.88 4pgaA1 TYR 141 HE2 0.01 0.01 -0.19 -0.04 6.85 6.64 4pgaA1 ASN 142 H 0.15 0.62 -0.18 -0.55 8.53 8.58 4pgaA1 ASN 142 HA 0.01 -0.00 0.39 -0.75 4.76 4.40 4pgaA1 ASN 142 HB2 0.05 0.14 0.04 -0.04 2.88 3.07 4pgaA1 ASN 142 HB3 0.02 -0.02 -0.15 -0.04 2.79 2.59 4pgaA1 ASN 142 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.96 4pgaA1 ASN 142 HD22 0.04 -0.10 -0.10 -0.04 7.74 7.53 4pgaA1 ALA 143 H 0.01 0.45 -0.26 -0.55 8.40 8.05 4pgaA1 ALA 143 HA -0.01 0.02 0.49 -0.75 4.34 4.09 4pgaA1 ALA 143 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 4pgaA1 VAL 144 H -0.05 0.54 -0.11 -0.55 8.24 8.07 4pgaA1 VAL 144 HA -0.04 0.01 0.25 -0.75 4.13 3.61 4pgaA1 VAL 144 HB -0.12 0.09 0.12 -0.04 2.12 2.17 4pgaA1 VAL 144 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 4pgaA1 VAL 144 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.80 4pgaA1 ALA 145 H -0.17 0.46 -0.20 -0.55 8.40 7.94 4pgaA1 ALA 145 HA -0.13 0.07 0.26 -0.75 4.34 3.79 4pgaA1 ALA 145 HB3 -0.17 0.05 0.02 -0.04 1.41 1.27 4pgaA1 VAL 146 H -0.03 0.43 -0.39 -0.55 8.24 7.70 4pgaA1 VAL 146 HA 0.04 0.03 0.43 -0.75 4.13 3.88 4pgaA1 VAL 146 HB 0.00 0.08 0.09 -0.04 2.12 2.26 4pgaA1 VAL 146 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.84 4pgaA1 VAL 146 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.74 4pgaA1 ALA 147 H -0.00 0.46 -0.22 -0.55 8.40 8.09 4pgaA1 ALA 147 HA 0.03 0.04 0.23 -0.75 4.34 3.88 4pgaA1 ALA 147 HB3 0.00 -0.04 -0.12 -0.04 1.41 1.22 4pgaA1 SER 148 H -0.02 0.59 -0.24 -0.55 8.46 8.25 4pgaA1 SER 148 HA -0.01 -0.05 0.36 -0.75 4.49 4.03 4pgaA1 SER 148 HB2 -0.04 0.14 -0.00 -0.04 3.95 4.01 4pgaA1 SER 148 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 4pgaA1 ASN 149 H 0.02 0.36 -0.65 -0.55 8.53 7.72 4pgaA1 ASN 149 HA 0.01 0.07 0.77 -0.75 4.76 4.85 4pgaA1 ASN 149 HB2 0.03 0.28 0.11 -0.04 2.88 3.26 4pgaA1 ASN 149 HB3 0.10 -0.00 0.13 -0.04 2.79 2.98 4pgaA1 ASN 149 HD21 0.00 -0.04 0.06 -0.04 7.03 7.01 4pgaA1 ASN 149 HD22 0.00 0.15 0.05 -0.04 7.74 7.90 4pgaA1 LYS 150 H -0.00 0.19 0.22 -0.55 8.42 8.27 4pgaA1 LYS 150 HA -0.01 0.14 0.43 -0.75 4.32 4.12 4pgaA1 LYS 150 HB2 -0.02 0.04 0.19 -0.04 1.87 2.04 4pgaA1 LYS 150 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 4pgaA1 LYS 150 HG2 -0.02 0.04 0.11 -0.04 1.46 1.55 4pgaA1 LYS 150 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.44 4pgaA1 LYS 150 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 4pgaA1 LYS 150 HD3 -0.05 0.02 0.06 -0.04 1.68 1.66 4pgaA1 LYS 150 HE2 -0.03 0.02 0.05 -0.04 2.99 2.99 4pgaA1 LYS 150 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.91 4pgaA1 ASP 151 H -0.00 0.04 -0.24 -0.55 8.40 7.65 4pgaA1 ASP 151 HA -0.15 0.10 0.49 -0.75 4.63 4.32 4pgaA1 ASP 151 HB2 0.08 -0.04 0.01 -0.04 2.71 2.71 4pgaA1 ASP 151 HB3 -0.08 0.03 -0.08 -0.04 2.70 2.53 4pgaA1 SER 152 H 0.04 0.47 -0.38 -0.55 8.46 8.03 4pgaA1 SER 152 HA 0.06 0.02 0.55 -0.75 4.49 4.37 4pgaA1 SER 152 HB2 0.07 0.24 0.15 -0.04 3.95 4.37 4pgaA1 SER 152 HB3 0.15 -0.18 0.03 -0.04 3.93 3.89 4pgaA1 ARG 153 H -0.05 0.27 -0.24 -0.55 8.46 7.89 4pgaA1 ARG 153 HA -0.01 0.11 0.37 -0.75 4.34 4.05 4pgaA1 ARG 153 HB2 -0.05 0.05 0.16 -0.04 1.90 2.02 4pgaA1 ARG 153 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.79 4pgaA1 ARG 153 HG2 -0.01 0.02 0.16 -0.04 1.67 1.80 4pgaA1 ARG 153 HG3 -0.02 -0.01 0.17 -0.04 1.67 1.77 4pgaA1 ARG 153 HD2 -0.02 -0.05 0.08 -0.04 3.22 3.20 4pgaA1 ARG 153 HD3 -0.03 -0.03 0.09 -0.04 3.22 3.21 4pgaA1 GLY 154 H -0.00 0.33 0.28 -0.55 8.43 8.50 4pgaA1 GLY 154 HA2 0.03 -0.08 0.40 -0.51 4.01 3.84 4pgaA1 GLY 154 HA3 -0.03 0.08 0.39 -0.51 4.01 3.95 4pgaA1 LYS 155 H -0.01 0.29 -0.12 -0.55 8.42 8.03 4pgaA1 LYS 155 HA -0.04 0.15 0.63 -0.75 4.32 4.30 4pgaA1 LYS 155 HB2 0.02 0.17 0.04 -0.04 1.87 2.06 4pgaA1 LYS 155 HB3 0.04 -0.15 0.08 -0.04 1.79 1.71 4pgaA1 LYS 155 HG2 -0.34 0.21 -0.31 -0.04 1.46 0.97 4pgaA1 LYS 155 HG3 -0.82 -0.08 -0.01 -0.04 1.46 0.51 4pgaA1 LYS 155 HD2 -0.31 -0.10 0.05 -0.04 1.69 1.29 4pgaA1 LYS 155 HD3 -0.28 0.03 -0.11 -0.04 1.68 1.28 4pgaA1 LYS 155 HE2 -2.29 -0.09 -0.02 -0.04 2.99 0.55 4pgaA1 LYS 155 HE3 -0.61 -0.09 -0.01 -0.04 2.99 2.23 4pgaA1 GLY 156 H 0.07 -0.01 -0.13 -0.55 8.43 7.82 4pgaA1 GLY 156 HA2 0.07 -0.01 0.31 -0.51 4.01 3.88 4pgaA1 GLY 156 HA3 -0.35 0.15 0.80 -0.51 4.01 4.10 4pgaA1 VAL 157 H 0.03 0.06 0.19 -0.55 8.24 7.97 4pgaA1 VAL 157 HA 0.04 0.22 0.73 -0.75 4.13 4.37 4pgaA1 VAL 157 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 4pgaA1 VAL 157 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 4pgaA1 VAL 157 HG23 0.05 -0.03 -0.08 -0.04 0.95 0.85 4pgaA1 LEU 158 H 0.04 0.66 0.47 -0.55 8.37 8.99 4pgaA1 LEU 158 HA 0.05 0.20 0.92 -0.75 4.35 4.77 4pgaA1 LEU 158 HB2 0.07 0.08 0.05 -0.04 1.64 1.80 4pgaA1 LEU 158 HB3 0.05 -0.08 -0.14 -0.04 1.64 1.43 4pgaA1 LEU 158 HG 0.15 -0.09 -0.13 -0.04 1.64 1.54 4pgaA1 LEU 158 HD13 0.20 0.05 -0.33 -0.04 0.93 0.81 4pgaA1 LEU 158 HD23 0.27 0.02 -0.09 -0.04 0.89 1.05 4pgaA1 VAL 159 H -0.00 0.66 0.24 -0.55 8.24 8.59 4pgaA1 VAL 159 HA -0.05 0.28 0.82 -0.75 4.13 4.43 4pgaA1 VAL 159 HB -0.14 0.11 0.09 -0.04 2.12 2.14 4pgaA1 VAL 159 HG13 -0.04 -0.00 -0.35 -0.04 0.97 0.54 4pgaA1 VAL 159 HG23 -0.25 -0.05 -0.15 -0.04 0.95 0.45 4pgaA1 THR 160 H -0.06 0.28 0.05 -0.55 8.28 8.01 4pgaA1 THR 160 HA -0.04 0.49 1.12 -0.75 4.39 5.21 4pgaA1 THR 160 HB -0.02 -0.02 -0.13 -0.04 4.32 4.11 4pgaA1 THR 160 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.96 4pgaA1 MET 161 H -0.04 0.40 0.04 -0.55 8.47 8.32 4pgaA1 MET 161 HA -0.01 0.13 0.90 -0.75 4.52 4.79 4pgaA1 MET 161 HB2 -0.04 0.02 -0.04 -0.04 2.15 2.05 4pgaA1 MET 161 HB3 0.03 0.01 0.05 -0.04 2.03 2.08 4pgaA1 MET 161 HG2 -0.03 0.16 0.03 -0.04 2.63 2.75 4pgaA1 MET 161 HG3 -0.10 0.02 -0.47 -0.04 2.56 1.96 4pgaA1 MET 161 HE3 0.12 -0.03 -0.27 -0.04 2.10 1.89 4pgaA1 ASN 162 H 0.02 0.12 0.18 -0.55 8.53 8.30 4pgaA1 ASN 162 HA 0.02 0.01 0.35 -0.75 4.76 4.38 4pgaA1 ASN 162 HB2 0.05 0.02 -0.18 -0.04 2.88 2.73 4pgaA1 ASN 162 HB3 0.03 0.25 0.03 -0.04 2.79 3.06 4pgaA1 ASN 162 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 4pgaA1 ASN 162 HD22 0.02 0.10 0.03 -0.04 7.74 7.86 4pgaA1 ASP 163 H 0.01 0.01 -0.20 -0.55 8.40 7.67 4pgaA1 ASP 163 HA 0.01 0.05 0.27 -0.75 4.63 4.20 4pgaA1 ASP 163 HB2 -0.00 0.20 -0.04 -0.04 2.71 2.83 4pgaA1 ASP 163 HB3 0.01 0.08 0.18 -0.04 2.70 2.92 4pgaA1 GLU 164 H -0.01 0.27 -0.59 -0.55 8.60 7.73 4pgaA1 GLU 164 HA -0.03 0.22 1.08 -0.75 4.29 4.81 4pgaA1 GLU 164 HB2 -0.00 0.02 0.06 -0.04 2.09 2.12 4pgaA1 GLU 164 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 4pgaA1 GLU 164 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 4pgaA1 GLU 164 HG3 -0.00 0.27 -0.03 -0.04 2.34 2.55 4pgaA1 ILE 165 H -0.10 0.74 0.04 -0.55 8.25 8.38 4pgaA1 ILE 165 HA -0.09 0.23 0.78 -0.75 4.18 4.35 4pgaA1 ILE 165 HB -0.43 -0.14 0.01 -0.04 1.89 1.29 4pgaA1 ILE 165 HG12 -0.19 0.05 -0.20 -0.04 1.49 1.10 4pgaA1 ILE 165 HG13 -0.21 -0.12 -0.59 -0.04 1.21 0.25 4pgaA1 ILE 165 HG23 -0.28 0.02 -0.15 -0.04 0.93 0.48 4pgaA1 ILE 165 HD13 -0.72 0.02 -0.23 -0.04 0.88 -0.09 4pgaA1 GLN 166 H -0.02 0.73 0.17 -0.55 8.47 8.80 4pgaA1 GLN 166 HA 0.03 0.06 0.92 -0.75 4.36 4.62 4pgaA1 GLN 166 HB2 -0.00 0.04 0.06 -0.04 2.15 2.20 4pgaA1 GLN 166 HB3 0.05 0.02 -0.10 -0.04 2.02 1.95 4pgaA1 GLN 166 HG2 0.02 -0.02 -0.20 -0.04 2.40 2.16 4pgaA1 GLN 166 HG3 0.05 0.00 -0.13 -0.04 2.39 2.28 4pgaA1 GLN 166 HE21 0.03 -0.11 -0.04 -0.04 6.97 6.81 4pgaA1 GLN 166 HE22 0.04 0.10 -0.01 -0.04 7.69 7.78 4pgaA1 SER 167 H 0.07 0.18 0.10 -0.55 8.46 8.26 4pgaA1 SER 167 HA 0.06 0.28 0.70 -0.75 4.49 4.78 4pgaA1 SER 167 HB2 0.09 0.14 0.09 -0.04 3.95 4.22 4pgaA1 SER 167 HB3 0.09 -0.10 0.11 -0.04 3.93 3.99 4pgaA1 GLY 168 H 0.04 0.81 0.21 -0.55 8.43 8.94 4pgaA1 GLY 168 HA2 0.04 -0.04 0.13 -0.51 4.01 3.63 4pgaA1 GLY 168 HA3 0.06 0.07 0.07 -0.51 4.01 3.71 4pgaA1 ARG 169 H 0.06 0.09 -0.32 -0.55 8.46 7.73 4pgaA1 ARG 169 HA -0.07 0.08 0.40 -0.75 4.34 3.99 4pgaA1 ARG 169 HB2 0.12 0.09 0.06 -0.04 1.90 2.12 4pgaA1 ARG 169 HB3 0.04 -0.11 0.04 -0.04 1.80 1.73 4pgaA1 ARG 169 HG2 -0.15 -0.05 -0.46 -0.04 1.67 0.97 4pgaA1 ARG 169 HG3 -0.16 0.12 -0.04 -0.04 1.67 1.55 4pgaA1 ARG 169 HD2 0.11 0.07 -0.05 -0.04 3.22 3.31 4pgaA1 ARG 169 HD3 0.06 -0.10 -0.08 -0.04 3.22 3.06 4pgaA1 ASP 170 H 0.04 0.10 -0.16 -0.55 8.40 7.83 4pgaA1 ASP 170 HA -0.03 0.29 0.96 -0.75 4.63 5.10 4pgaA1 ASP 170 HB2 0.16 -0.09 0.12 -0.04 2.71 2.86 4pgaA1 ASP 170 HB3 0.12 0.06 -0.14 -0.04 2.70 2.70 4pgaA1 VAL 171 H 0.06 0.39 -0.11 -0.55 8.24 8.03 4pgaA1 VAL 171 HA 0.09 0.11 0.46 -0.75 4.13 4.03 4pgaA1 VAL 171 HB 0.07 0.02 -0.14 -0.04 2.12 2.04 4pgaA1 VAL 171 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.74 4pgaA1 VAL 171 HG23 0.22 -0.03 -0.29 -0.04 0.95 0.81 4pgaA1 SER 172 H 0.09 0.65 0.32 -0.55 8.46 8.98 4pgaA1 SER 172 HA 0.11 0.04 0.68 -0.75 4.49 4.57 4pgaA1 SER 172 HB2 0.03 0.09 -0.14 -0.04 3.95 3.88 4pgaA1 SER 172 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 4pgaA1 LYS 173 H -0.10 0.10 0.02 -0.55 8.42 7.89 4pgaA1 LYS 173 HA -0.96 0.07 0.63 -0.75 4.32 3.31 4pgaA1 LYS 173 HB2 -0.62 0.00 0.06 -0.04 1.87 1.27 4pgaA1 LYS 173 HB3 -0.20 0.02 0.15 -0.04 1.79 1.72 4pgaA1 LYS 173 HG2 -0.22 0.02 -0.21 -0.04 1.46 1.00 4pgaA1 LYS 173 HG3 -0.54 0.02 -0.07 -0.04 1.46 0.83 4pgaA1 LYS 173 HD2 -0.11 -0.05 -0.15 -0.04 1.69 1.34 4pgaA1 LYS 173 HD3 -0.06 0.01 -0.15 -0.04 1.68 1.45 4pgaA1 LYS 173 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.84 4pgaA1 LYS 173 HE3 -0.07 0.07 -0.04 -0.04 2.99 2.91 4pgaA1 SER 174 H -0.27 0.75 0.33 -0.55 8.46 8.73 4pgaA1 SER 174 HA -0.09 0.12 0.76 -0.75 4.49 4.52 4pgaA1 SER 174 HB2 -0.09 0.12 0.11 -0.04 3.95 4.05 4pgaA1 SER 174 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.81 4pgaA1 ILE 175 H -0.16 0.26 0.14 -0.55 8.25 7.95 4pgaA1 ILE 175 HA -0.06 0.14 0.88 -0.75 4.18 4.39 4pgaA1 ILE 175 HB -0.06 -0.01 -0.09 -0.04 1.89 1.69 4pgaA1 ILE 175 HG12 -0.04 0.00 -0.07 -0.04 1.49 1.34 4pgaA1 ILE 175 HG13 -0.06 -0.00 -0.64 -0.04 1.21 0.47 4pgaA1 ILE 175 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 4pgaA1 ILE 175 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.71 4pgaA1 ASN 176 H -0.05 0.16 0.11 -0.55 8.53 8.21 4pgaA1 ASN 176 HA -0.04 0.12 0.80 -0.75 4.76 4.88 4pgaA1 ASN 176 HB2 -0.03 0.03 0.13 -0.04 2.88 2.96 4pgaA1 ASN 176 HB3 -0.02 0.02 0.06 -0.04 2.79 2.81 4pgaA1 ASN 176 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.95 4pgaA1 ASN 176 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 4pgaA1 ILE 177 H 0.00 0.14 0.10 -0.55 8.25 7.95 4pgaA1 ILE 177 HA 0.03 0.05 0.39 -0.75 4.18 3.90 4pgaA1 ILE 177 HB -0.00 0.18 -0.07 -0.04 1.89 1.95 4pgaA1 ILE 177 HG12 0.02 0.02 0.00 -0.04 1.49 1.48 4pgaA1 ILE 177 HG13 0.00 -0.12 -0.18 -0.04 1.21 0.87 4pgaA1 ILE 177 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.79 4pgaA1 ILE 177 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 4pgaA1 LYS 178 H -0.01 0.63 -0.12 -0.55 8.42 8.37 4pgaA1 LYS 178 HA 0.01 0.08 0.32 -0.75 4.32 3.97 4pgaA1 LYS 178 HB2 -0.01 0.10 -0.03 -0.04 1.87 1.89 4pgaA1 LYS 178 HB3 -0.00 -0.15 -0.02 -0.04 1.79 1.58 4pgaA1 LYS 178 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 4pgaA1 LYS 178 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 4pgaA1 LYS 178 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 4pgaA1 LYS 178 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 4pgaA1 LYS 178 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 4pgaA1 LYS 178 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 4pgaA1 THR 179 H 0.01 0.19 0.17 -0.55 8.28 8.10 4pgaA1 THR 179 HA 0.04 0.00 0.46 -0.75 4.39 4.14 4pgaA1 THR 179 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 4pgaA1 THR 179 HG23 0.01 0.01 0.11 -0.04 1.22 1.30 4pgaA1 GLU 180 H 0.01 0.06 -0.36 -0.55 8.60 7.77 4pgaA1 GLU 180 HA 0.05 0.17 0.45 -0.75 4.29 4.20 4pgaA1 GLU 180 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 4pgaA1 GLU 180 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 4pgaA1 GLU 180 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.16 4pgaA1 GLU 180 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 4pgaA1 ALA 181 H 0.07 0.26 -0.61 -0.55 8.40 7.57 4pgaA1 ALA 181 HA -0.08 0.03 0.08 -0.75 4.34 3.62 4pgaA1 ALA 181 HB3 -0.10 0.01 0.06 -0.04 1.41 1.35 4pgaA1 PHE 182 H 0.22 0.07 -0.22 -0.55 8.34 7.87 4pgaA1 PHE 182 HA -0.00 0.29 0.68 -0.75 4.62 4.84 4pgaA1 PHE 182 HB2 0.00 -0.02 0.02 -0.04 3.15 3.10 4pgaA1 PHE 182 HB3 0.00 0.04 -0.18 -0.04 3.06 2.88 4pgaA1 PHE 182 HD2 0.01 0.04 -0.29 -0.04 7.28 7.00 4pgaA1 PHE 182 HE2 0.02 -0.08 -0.16 -0.04 7.38 7.12 4pgaA1 PHE 182 HZ 0.03 0.11 0.04 -0.04 7.32 7.46 4pgaA1 LYS 183 H 0.01 0.55 0.46 -0.55 8.42 8.89 4pgaA1 LYS 183 HA 0.03 0.17 0.89 -0.75 4.32 4.66 4pgaA1 LYS 183 HB2 -0.04 -0.02 -0.03 -0.04 1.87 1.75 4pgaA1 LYS 183 HB3 -0.03 0.04 0.01 -0.04 1.79 1.76 4pgaA1 LYS 183 HG2 -0.01 0.02 -0.59 -0.04 1.46 0.83 4pgaA1 LYS 183 HG3 -0.04 -0.04 -0.11 -0.04 1.46 1.23 4pgaA1 LYS 183 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.54 4pgaA1 LYS 183 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 4pgaA1 LYS 183 HE2 -0.00 0.36 -0.10 -0.04 2.99 3.21 4pgaA1 LYS 183 HE3 -0.02 -0.10 -0.06 -0.04 2.99 2.77 4pgaA1 SER 184 H -0.00 0.25 0.17 -0.55 8.46 8.33 4pgaA1 SER 184 HA -0.02 0.34 0.96 -0.75 4.49 5.01 4pgaA1 SER 184 HB2 0.06 0.05 -0.34 -0.04 3.95 3.69 4pgaA1 SER 184 HB3 0.05 0.03 -0.12 -0.04 3.93 3.86 4pgaA1 ALA 185 H -0.22 0.27 0.13 -0.55 8.40 8.04 4pgaA1 ALA 185 HA -0.35 0.16 0.46 -0.75 4.34 3.86 4pgaA1 ALA 185 HB3 -0.84 -0.00 -0.02 -0.04 1.41 0.51 4pgaA1 TRP 186 H -0.16 0.00 -0.37 -0.55 7.97 6.90 4pgaA1 TRP 186 HA 0.03 0.20 0.85 -0.75 4.62 4.95 4pgaA1 TRP 186 HB2 0.03 0.01 -0.00 -0.04 3.23 3.22 4pgaA1 TRP 186 HB3 0.03 0.04 0.13 -0.04 3.23 3.39 4pgaA1 TRP 186 HD1 0.02 -0.01 -0.05 -0.04 7.22 7.14 4pgaA1 TRP 186 HE1 0.02 0.03 -0.06 -0.04 10.20 10.14 4pgaA1 TRP 186 HE3 0.04 0.05 0.02 -0.04 7.59 7.65 4pgaA1 TRP 186 HZ2 0.07 0.06 -0.09 -0.04 7.44 7.43 4pgaA1 TRP 186 HZ3 0.06 -0.01 -0.01 -0.04 7.13 7.13 4pgaA1 TRP 186 HH2 0.15 -0.07 -0.05 -0.04 7.19 7.17 4pgaA1 GLY 187 H 0.01 0.14 -0.29 -0.55 8.43 7.75 4pgaA1 GLY 187 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 4pgaA1 GLY 187 HA3 0.07 0.21 0.52 -0.51 4.01 4.30 4pgaA1 PRO 188 HA 0.05 -0.03 0.76 -0.51 4.44 4.71 4pgaA1 PRO 188 HB2 0.01 0.16 0.18 -0.04 2.28 2.59 4pgaA1 PRO 188 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 4pgaA1 PRO 188 HG2 -0.02 0.06 0.06 -0.04 2.03 2.10 4pgaA1 PRO 188 HG3 -0.01 0.01 0.10 -0.04 2.03 2.10 4pgaA1 PRO 188 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 4pgaA1 PRO 188 HD3 0.00 0.06 0.21 -0.04 3.65 3.89 4pgaA1 LEU 189 H 0.05 0.48 0.40 -0.55 8.37 8.75 4pgaA1 LEU 189 HA 0.18 0.11 0.76 -0.75 4.35 4.65 4pgaA1 LEU 189 HB2 0.09 -0.00 0.04 -0.04 1.64 1.72 4pgaA1 LEU 189 HB3 0.42 0.15 0.08 -0.04 1.64 2.25 4pgaA1 LEU 189 HG 0.13 -0.19 -0.04 -0.04 1.64 1.51 4pgaA1 LEU 189 HD13 0.24 0.01 -0.09 -0.04 0.93 1.05 4pgaA1 LEU 189 HD23 0.17 0.03 -0.23 -0.04 0.89 0.81 4pgaA1 GLY 190 H -0.07 0.33 0.26 -0.55 8.43 8.40 4pgaA1 GLY 190 HA2 0.31 0.05 0.48 -0.51 4.01 4.33 4pgaA1 GLY 190 HA3 -0.30 0.21 0.55 -0.51 4.01 3.95 4pgaA1 MET 191 H -0.01 0.62 0.39 -0.55 8.47 8.92 4pgaA1 MET 191 HA -0.04 0.05 0.84 -0.75 4.52 4.61 4pgaA1 MET 191 HB2 0.11 -0.06 0.01 -0.04 2.15 2.18 4pgaA1 MET 191 HB3 0.03 0.10 0.08 -0.04 2.03 2.19 4pgaA1 MET 191 HG2 -0.01 0.08 0.10 -0.04 2.63 2.75 4pgaA1 MET 191 HG3 0.03 -0.07 -0.37 -0.04 2.56 2.10 4pgaA1 MET 191 HE3 -0.03 0.03 -0.02 -0.04 2.10 2.04 4pgaA1 VAL 192 H 0.01 0.53 0.02 -0.55 8.24 8.25 4pgaA1 VAL 192 HA 0.05 0.33 0.92 -0.75 4.13 4.68 4pgaA1 VAL 192 HB 0.03 -0.13 -0.10 -0.04 2.12 1.87 4pgaA1 VAL 192 HG13 0.01 -0.01 -0.34 -0.04 0.97 0.59 4pgaA1 VAL 192 HG23 -0.06 0.02 -0.38 -0.04 0.95 0.49 4pgaA1 VAL 193 H 0.24 0.85 0.16 -0.55 8.24 8.94 4pgaA1 VAL 193 HA 0.08 0.09 0.91 -0.75 4.13 4.45 4pgaA1 VAL 193 HB 0.17 0.05 0.01 -0.04 2.12 2.30 4pgaA1 VAL 193 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 4pgaA1 VAL 193 HG23 -0.00 0.02 -0.26 -0.04 0.95 0.66 4pgaA1 GLU 194 H 0.09 0.13 0.08 -0.55 8.60 8.35 4pgaA1 GLU 194 HA 0.12 0.00 0.33 -0.75 4.29 3.99 4pgaA1 GLU 194 HB2 0.09 0.08 -0.15 -0.04 2.09 2.07 4pgaA1 GLU 194 HB3 0.07 0.05 0.16 -0.04 1.99 2.24 4pgaA1 GLU 194 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 4pgaA1 GLU 194 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 4pgaA1 GLY 195 H 0.19 0.03 -0.28 -0.55 8.43 7.83 4pgaA1 GLY 195 HA2 0.03 -0.02 0.20 -0.51 4.01 3.71 4pgaA1 GLY 195 HA3 0.08 0.13 0.31 -0.51 4.01 4.03 4pgaA1 LYS 196 H 0.09 0.54 -0.59 -0.55 8.42 7.90 4pgaA1 LYS 196 HA -0.08 0.15 0.71 -0.75 4.32 4.35 4pgaA1 LYS 196 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.81 4pgaA1 LYS 196 HB3 0.08 0.09 0.08 -0.04 1.79 2.01 4pgaA1 LYS 196 HG2 -0.35 -0.06 -0.07 -0.04 1.46 0.94 4pgaA1 LYS 196 HG3 -0.79 0.11 -0.23 -0.04 1.46 0.51 4pgaA1 LYS 196 HD2 -0.12 0.01 0.05 -0.04 1.69 1.59 4pgaA1 LYS 196 HD3 -0.09 -0.04 0.00 -0.04 1.68 1.51 4pgaA1 LYS 196 HE2 -0.20 -0.05 0.01 -0.04 2.99 2.71 4pgaA1 LYS 196 HE3 -0.31 0.22 0.08 -0.04 2.99 2.94 4pgaA1 SER 197 H -0.17 0.18 0.18 -0.55 8.46 8.10 4pgaA1 SER 197 HA -0.14 0.20 0.90 -0.75 4.49 4.69 4pgaA1 SER 197 HB2 0.05 -0.02 0.05 -0.04 3.95 3.99 4pgaA1 SER 197 HB3 -0.20 0.01 -0.14 -0.04 3.93 3.56 4pgaA1 TYR 198 H -0.17 0.64 0.33 -0.55 8.29 8.55 4pgaA1 TYR 198 HA -0.12 0.15 0.92 -0.75 4.56 4.76 4pgaA1 TYR 198 HB2 -0.01 -0.09 0.11 -0.04 3.06 3.04 4pgaA1 TYR 198 HB3 -0.20 0.04 -0.05 -0.04 2.98 2.72 4pgaA1 TYR 198 HD2 -0.03 0.06 -0.11 -0.04 7.15 7.02 4pgaA1 TYR 198 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 4pgaA1 TRP 199 H 0.01 0.20 0.18 -0.55 7.97 7.80 4pgaA1 TRP 199 HA -0.02 0.13 0.71 -0.75 4.62 4.69 4pgaA1 TRP 199 HB2 -0.11 -0.03 0.08 -0.04 3.23 3.13 4pgaA1 TRP 199 HB3 -0.04 0.12 -0.02 -0.04 3.23 3.25 4pgaA1 TRP 199 HD1 -0.10 -0.00 -0.11 -0.04 7.22 6.97 4pgaA1 TRP 199 HE1 -0.05 -0.05 -0.23 -0.04 10.20 9.83 4pgaA1 TRP 199 HE3 0.02 0.19 -0.00 -0.04 7.59 7.76 4pgaA1 TRP 199 HZ2 -0.02 -0.02 -0.16 -0.04 7.44 7.21 4pgaA1 TRP 199 HZ3 0.01 -0.02 -0.05 -0.04 7.13 7.03 4pgaA1 TRP 199 HH2 -0.00 0.00 -0.09 -0.04 7.19 7.06 4pgaA1 PHE 200 H 0.31 0.73 0.54 -0.55 8.34 9.37 4pgaA1 PHE 200 HA 0.13 0.14 0.98 -0.75 4.62 5.12 4pgaA1 PHE 200 HB2 0.07 0.08 -0.05 -0.04 3.15 3.21 4pgaA1 PHE 200 HB3 0.07 -0.05 0.06 -0.04 3.06 3.10 4pgaA1 PHE 200 HD2 0.03 -0.00 -0.04 -0.04 7.28 7.23 4pgaA1 PHE 200 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.22 4pgaA1 PHE 200 HZ -0.02 -0.04 -0.10 -0.04 7.32 7.12 4pgaA1 ARG 201 H 0.32 0.45 0.42 -0.55 8.46 9.09 4pgaA1 ARG 201 HA 0.16 0.11 0.58 -0.75 4.34 4.43 4pgaA1 ARG 201 HB2 0.18 0.01 0.11 -0.04 1.90 2.15 4pgaA1 ARG 201 HB3 0.14 0.01 0.13 -0.04 1.80 2.04 4pgaA1 ARG 201 HG2 0.19 0.03 -0.51 -0.04 1.67 1.34 4pgaA1 ARG 201 HG3 0.15 0.09 -0.04 -0.04 1.67 1.82 4pgaA1 ARG 201 HD2 0.12 -0.01 0.04 -0.04 3.22 3.33 4pgaA1 ARG 201 HD3 0.11 -0.03 0.11 -0.04 3.22 3.37 4pgaA1 LEU 202 H 0.10 0.17 0.15 -0.55 8.37 8.24 4pgaA1 LEU 202 HA 0.12 0.21 0.82 -0.75 4.35 4.75 4pgaA1 LEU 202 HB2 0.03 -0.03 0.01 -0.04 1.64 1.60 4pgaA1 LEU 202 HB3 0.01 0.13 0.07 -0.04 1.64 1.81 4pgaA1 LEU 202 HG 0.05 -0.12 -0.29 -0.04 1.64 1.23 4pgaA1 LEU 202 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 4pgaA1 LEU 202 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.76 4pgaA1 PRO 203 HA 0.04 -0.08 0.48 -0.51 4.44 4.38 4pgaA1 PRO 203 HB2 0.10 0.11 0.05 -0.04 2.28 2.49 4pgaA1 PRO 203 HB3 -0.03 -0.04 0.13 -0.04 2.02 2.03 4pgaA1 PRO 203 HG2 -0.16 0.32 0.14 -0.04 2.03 2.29 4pgaA1 PRO 203 HG3 -0.01 -0.08 0.12 -0.04 2.03 2.03 4pgaA1 PRO 203 HD2 0.02 0.15 0.23 -0.04 3.68 4.05 4pgaA1 PRO 203 HD3 0.09 0.12 0.22 -0.04 3.65 4.04 4pgaA1 ALA 204 H 0.00 0.05 0.21 -0.55 8.40 8.11 4pgaA1 ALA 204 HA -0.00 0.23 0.86 -0.75 4.34 4.68 4pgaA1 ALA 204 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 4pgaA1 LYS 205 H 0.04 -0.03 0.04 -0.55 8.42 7.92 4pgaA1 LYS 205 HA -0.03 0.24 0.92 -0.75 4.32 4.69 4pgaA1 LYS 205 HB2 0.08 -0.07 -0.00 -0.04 1.87 1.83 4pgaA1 LYS 205 HB3 0.06 0.13 -0.02 -0.04 1.79 1.92 4pgaA1 LYS 205 HG2 -0.02 -0.14 -0.09 -0.04 1.46 1.16 4pgaA1 LYS 205 HG3 0.05 -0.03 -0.10 -0.04 1.46 1.34 4pgaA1 LYS 205 HD2 0.03 0.03 -0.32 -0.04 1.69 1.39 4pgaA1 LYS 205 HD3 -0.03 0.11 -0.15 -0.04 1.68 1.57 4pgaA1 LYS 205 HE2 -0.10 -0.06 -0.10 -0.04 2.99 2.69 4pgaA1 LYS 205 HE3 0.06 -0.07 -0.12 -0.04 2.99 2.81 4pgaA1 ARG 206 H -0.18 0.48 0.30 -0.55 8.46 8.51 4pgaA1 ARG 206 HA -0.20 0.01 0.21 -0.75 4.34 3.61 4pgaA1 ARG 206 HB2 -1.14 -0.05 0.03 -0.04 1.90 0.70 4pgaA1 ARG 206 HB3 -0.47 0.09 -0.05 -0.04 1.80 1.33 4pgaA1 ARG 206 HG2 -0.23 -0.01 0.04 -0.04 1.67 1.43 4pgaA1 ARG 206 HG3 -0.29 0.09 0.15 -0.04 1.67 1.59 4pgaA1 ARG 206 HD2 -0.18 -0.05 0.02 -0.04 3.22 2.97 4pgaA1 ARG 206 HD3 -0.45 -0.08 -0.02 -0.04 3.22 2.63 4pgaA1 HIS 207 H -0.28 0.20 0.10 -0.55 8.41 7.90 4pgaA1 HIS 207 HA 0.13 0.20 0.69 -0.75 4.63 4.89 4pgaA1 HIS 207 HB2 0.08 -0.12 0.15 -0.04 3.26 3.34 4pgaA1 HIS 207 HB3 0.08 0.13 -0.22 -0.04 3.20 3.15 4pgaA1 HIS 207 HD2 0.02 -0.12 -0.25 -0.04 6.97 6.58 4pgaA1 HIS 207 HE1 -0.01 0.03 -0.10 -0.04 7.75 7.62 4pgaA1 THR 208 H 0.19 0.53 0.30 -0.55 8.28 8.75 4pgaA1 THR 208 HA 0.06 0.23 0.40 -0.75 4.39 4.33 4pgaA1 THR 208 HB 0.06 0.27 0.46 -0.04 4.32 5.08 4pgaA1 THR 208 HG23 0.11 -0.02 0.16 -0.04 1.22 1.43 4pgaA1 VAL 209 H 0.00 0.15 0.25 -0.55 8.24 8.10 4pgaA1 VAL 209 HA -0.02 -0.02 0.06 -0.75 4.13 3.39 4pgaA1 VAL 209 HB -0.04 0.00 0.00 -0.04 2.12 2.04 4pgaA1 VAL 209 HG13 -0.01 0.08 -0.39 -0.04 0.97 0.61 4pgaA1 VAL 209 HG23 -0.07 0.00 0.01 -0.04 0.95 0.86 4pgaA1 ASN 210 H -0.16 0.44 -0.09 -0.55 8.53 8.18 4pgaA1 ASN 210 HA -0.08 0.26 1.07 -0.75 4.76 5.26 4pgaA1 ASN 210 HB2 -0.14 -0.06 0.21 -0.04 2.88 2.84 4pgaA1 ASN 210 HB3 -0.12 -0.02 0.08 -0.04 2.79 2.69 4pgaA1 ASN 210 HD21 -0.29 0.04 -0.02 -0.04 7.03 6.72 4pgaA1 ASN 210 HD22 -0.15 -0.03 -0.11 -0.04 7.74 7.41 4pgaA1 SER 211 H -0.01 0.73 -0.22 -0.55 8.46 8.41 4pgaA1 SER 211 HA 0.17 -0.00 0.62 -0.75 4.49 4.52 4pgaA1 SER 211 HB2 0.17 -0.09 -0.11 -0.04 3.95 3.88 4pgaA1 SER 211 HB3 0.07 0.15 -0.02 -0.04 3.93 4.10 4pgaA1 GLU 212 H -0.09 0.11 0.10 -0.55 8.60 8.17 4pgaA1 GLU 212 HA -0.17 0.17 0.59 -0.75 4.29 4.12 4pgaA1 GLU 212 HB2 -0.27 -0.02 0.13 -0.04 2.09 1.89 4pgaA1 GLU 212 HB3 -0.18 0.01 0.06 -0.04 1.99 1.84 4pgaA1 GLU 212 HG2 -1.19 -0.02 0.02 -0.04 2.34 1.10 4pgaA1 GLU 212 HG3 -1.05 0.01 -0.14 -0.04 2.34 1.11 4pgaA1 PHE 213 H -0.22 0.10 -0.40 -0.55 8.34 7.27 4pgaA1 PHE 213 HA -0.05 0.12 0.58 -0.75 4.62 4.52 4pgaA1 PHE 213 HB2 -0.12 0.34 -0.03 -0.04 3.15 3.30 4pgaA1 PHE 213 HB3 -0.11 -0.06 -0.13 -0.04 3.06 2.71 4pgaA1 PHE 213 HD2 -0.20 0.10 -0.08 -0.04 7.28 7.05 4pgaA1 PHE 213 HE2 -0.75 0.02 -0.06 -0.04 7.38 6.55 4pgaA1 PHE 213 HZ -0.31 -0.03 -0.05 -0.04 7.32 6.89 4pgaA1 ASP 214 H 0.09 0.22 0.06 -0.55 8.40 8.22 4pgaA1 ASP 214 HA 0.01 0.25 0.85 -0.75 4.63 4.98 4pgaA1 ASP 214 HB2 -0.00 0.15 -0.26 -0.04 2.71 2.56 4pgaA1 ASP 214 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 4pgaA1 ILE 215 H -0.03 0.71 0.25 -0.55 8.25 8.63 4pgaA1 ILE 215 HA -0.00 0.04 0.28 -0.75 4.18 3.74 4pgaA1 ILE 215 HB -0.09 0.04 0.02 -0.04 1.89 1.82 4pgaA1 ILE 215 HG12 0.04 -0.13 -0.35 -0.04 1.49 1.01 4pgaA1 ILE 215 HG13 0.04 0.05 -0.16 -0.04 1.21 1.10 4pgaA1 ILE 215 HG23 -0.01 0.04 0.00 -0.04 0.93 0.92 4pgaA1 ILE 215 HD13 0.10 -0.00 0.02 -0.04 0.88 0.96 4pgaA1 LYS 216 H 0.00 0.08 -0.29 -0.55 8.42 7.66 4pgaA1 LYS 216 HA 0.02 0.08 0.41 -0.75 4.32 4.07 4pgaA1 LYS 216 HB2 0.01 0.00 -0.01 -0.04 1.87 1.82 4pgaA1 LYS 216 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 4pgaA1 LYS 216 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 4pgaA1 LYS 216 HG3 0.01 -0.06 0.00 -0.04 1.46 1.36 4pgaA1 LYS 216 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 4pgaA1 LYS 216 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 4pgaA1 LYS 216 HE2 0.00 0.06 -0.01 -0.04 2.99 2.99 4pgaA1 LYS 216 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 4pgaA1 GLN 217 H 0.02 0.47 -0.30 -0.55 8.47 8.11 4pgaA1 GLN 217 HA 0.02 0.15 0.86 -0.75 4.36 4.63 4pgaA1 GLN 217 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 4pgaA1 GLN 217 HB3 0.02 -0.02 0.19 -0.04 2.02 2.17 4pgaA1 GLN 217 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 4pgaA1 GLN 217 HG3 0.01 -0.05 -0.21 -0.04 2.39 2.09 4pgaA1 GLN 217 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.91 4pgaA1 GLN 217 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.54 4pgaA1 ILE 218 H 0.03 0.51 -0.31 -0.55 8.25 7.93 4pgaA1 ILE 218 HA 0.03 0.16 0.93 -0.75 4.18 4.54 4pgaA1 ILE 218 HB 0.05 -0.00 0.11 -0.04 1.89 2.01 4pgaA1 ILE 218 HG12 0.04 0.08 -0.03 -0.04 1.49 1.54 4pgaA1 ILE 218 HG13 0.04 0.04 -0.40 -0.04 1.21 0.85 4pgaA1 ILE 218 HG23 0.07 -0.00 -0.22 -0.04 0.93 0.74 4pgaA1 ILE 218 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.61 4pgaA1 SER 219 H 0.03 0.13 0.09 -0.55 8.46 8.15 4pgaA1 SER 219 HA 0.03 0.23 0.83 -0.75 4.49 4.83 4pgaA1 SER 219 HB2 0.02 0.06 -0.08 -0.04 3.95 3.91 4pgaA1 SER 219 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 4pgaA1 SER 220 H 0.02 0.15 0.16 -0.55 8.46 8.24 4pgaA1 SER 220 HA 0.01 0.08 0.43 -0.75 4.49 4.26 4pgaA1 SER 220 HB2 0.01 0.00 -0.09 -0.04 3.95 3.83 4pgaA1 SER 220 HB3 0.01 0.03 -0.02 -0.04 3.93 3.92 4pgaA1 LEU 221 H -0.00 0.10 0.04 -0.55 8.37 7.97 4pgaA1 LEU 221 HA 0.01 0.29 0.83 -0.75 4.35 4.72 4pgaA1 LEU 221 HB2 -0.02 -0.14 0.05 -0.04 1.64 1.48 4pgaA1 LEU 221 HB3 -0.02 0.15 -0.10 -0.04 1.64 1.62 4pgaA1 LEU 221 HG -0.02 -0.02 -0.10 -0.04 1.64 1.46 4pgaA1 LEU 221 HD13 0.09 0.04 -0.20 -0.04 0.93 0.82 4pgaA1 LEU 221 HD23 -0.03 -0.04 -0.12 -0.04 0.89 0.66 4pgaA1 PRO 222 HA 0.00 0.06 0.52 -0.51 4.44 4.50 4pgaA1 PRO 222 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 4pgaA1 PRO 222 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 4pgaA1 PRO 222 HG2 -0.01 -0.05 0.05 -0.04 2.03 1.98 4pgaA1 PRO 222 HG3 -0.00 0.08 -0.08 -0.04 2.03 1.98 4pgaA1 PRO 222 HD2 -0.01 0.19 0.24 -0.04 3.68 4.07 4pgaA1 PRO 222 HD3 -0.00 0.19 0.09 -0.04 3.65 3.88 4pgaA1 GLN 223 H 0.00 0.18 0.19 -0.55 8.47 8.29 4pgaA1 GLN 223 HA -0.01 0.04 0.69 -0.75 4.36 4.34 4pgaA1 GLN 223 HB2 -0.00 0.01 0.13 -0.04 2.15 2.24 4pgaA1 GLN 223 HB3 0.00 0.19 0.19 -0.04 2.02 2.37 4pgaA1 GLN 223 HG2 0.00 -0.09 -0.38 -0.04 2.40 1.89 4pgaA1 GLN 223 HG3 -0.00 -0.05 -0.04 -0.04 2.39 2.26 4pgaA1 GLN 223 HE21 0.00 0.36 -0.29 -0.04 6.97 7.00 4pgaA1 GLN 223 HE22 0.00 -0.11 -0.33 -0.04 7.69 7.21 4pgaA1 VAL 224 H -0.00 0.25 0.18 -0.55 8.24 8.12 4pgaA1 VAL 224 HA 0.01 0.17 0.91 -0.75 4.13 4.47 4pgaA1 VAL 224 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 4pgaA1 VAL 224 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 4pgaA1 VAL 224 HG23 0.02 0.01 -0.36 -0.04 0.95 0.58 4pgaA1 ASP 225 H 0.01 0.56 0.29 -0.55 8.40 8.71 4pgaA1 ASP 225 HA 0.00 0.18 0.88 -0.75 4.63 4.94 4pgaA1 ASP 225 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 4pgaA1 ASP 225 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.65 4pgaA1 ILE 226 H -0.00 0.21 0.16 -0.55 8.25 8.06 4pgaA1 ILE 226 HA -0.00 0.29 1.10 -0.75 4.18 4.81 4pgaA1 ILE 226 HB 0.02 -0.03 0.03 -0.04 1.89 1.88 4pgaA1 ILE 226 HG12 0.04 0.06 -0.19 -0.04 1.49 1.35 4pgaA1 ILE 226 HG13 0.02 -0.08 -0.37 -0.04 1.21 0.74 4pgaA1 ILE 226 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.73 4pgaA1 ILE 226 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.68 4pgaA1 ALA 227 H -0.06 0.62 0.28 -0.55 8.40 8.70 4pgaA1 ALA 227 HA -0.12 0.14 0.91 -0.75 4.34 4.52 4pgaA1 ALA 227 HB3 -0.67 0.01 -0.10 -0.04 1.41 0.61 4pgaA1 TYR 228 H 0.12 0.14 0.12 -0.55 8.29 8.11 4pgaA1 TYR 228 HA 0.05 0.15 0.62 -0.75 4.56 4.63 4pgaA1 TYR 228 HB2 0.02 -0.02 0.06 -0.04 3.06 3.09 4pgaA1 TYR 228 HB3 0.18 -0.02 -0.02 -0.04 2.98 3.08 4pgaA1 TYR 228 HD2 0.11 -0.06 -0.14 -0.04 7.15 7.02 4pgaA1 TYR 228 HE2 -0.14 -0.03 0.02 -0.04 6.85 6.65 4pgaA1 SER 229 H -0.27 0.55 0.21 -0.55 8.46 8.40 4pgaA1 SER 229 HA -0.01 0.14 0.92 -0.75 4.49 4.79 4pgaA1 SER 229 HB2 0.30 0.02 -0.24 -0.04 3.95 3.98 4pgaA1 SER 229 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.82 4pgaA1 TYR 230 H -0.22 0.29 0.20 -0.55 8.29 8.02 4pgaA1 TYR 230 HA 0.14 0.08 0.53 -0.75 4.56 4.55 4pgaA1 TYR 230 HB2 0.11 -0.04 0.08 -0.04 3.06 3.17 4pgaA1 TYR 230 HB3 0.20 0.15 -0.10 -0.04 2.98 3.20 4pgaA1 TYR 230 HD2 0.21 0.13 -0.51 -0.04 7.15 6.94 4pgaA1 TYR 230 HE2 0.10 0.07 -0.14 -0.04 6.85 6.83 4pgaA1 GLY 231 H 0.24 0.16 0.12 -0.55 8.43 8.41 4pgaA1 GLY 231 HA2 0.06 -0.01 0.40 -0.51 4.01 3.95 4pgaA1 GLY 231 HA3 0.11 0.09 0.37 -0.51 4.01 4.07 4pgaA1 ASN 232 H 0.02 0.08 0.22 -0.55 8.53 8.30 4pgaA1 ASN 232 HA 0.01 0.01 0.36 -0.75 4.76 4.38 4pgaA1 ASN 232 HB2 0.06 -0.08 -0.30 -0.04 2.88 2.52 4pgaA1 ASN 232 HB3 0.10 0.13 0.07 -0.04 2.79 3.04 4pgaA1 ASN 232 HD21 0.04 -0.00 0.03 -0.04 7.03 7.05 4pgaA1 ASN 232 HD22 0.06 0.02 0.04 -0.04 7.74 7.83 4pgaA1 VAL 233 H -0.19 0.22 -0.15 -0.55 8.24 7.56 4pgaA1 VAL 233 HA -0.32 0.08 0.55 -0.75 4.13 3.69 4pgaA1 VAL 233 HB -1.03 -0.02 0.12 -0.04 2.12 1.15 4pgaA1 VAL 233 HG13 -0.11 -0.03 -0.01 -0.04 0.97 0.78 4pgaA1 VAL 233 HG23 -0.22 0.08 0.12 -0.04 0.95 0.89 4pgaA1 THR 234 H -0.00 0.12 0.19 -0.55 8.28 8.04 4pgaA1 THR 234 HA -0.00 0.26 0.85 -0.75 4.39 4.74 4pgaA1 THR 234 HB 0.03 -0.04 0.15 -0.04 4.32 4.42 4pgaA1 THR 234 HG23 0.02 0.06 -0.07 -0.04 1.22 1.19 4pgaA1 ASP 235 H 0.02 0.26 0.12 -0.55 8.40 8.26 4pgaA1 ASP 235 HA 0.18 0.13 0.43 -0.75 4.63 4.61 4pgaA1 ASP 235 HB2 0.00 -0.01 0.17 -0.04 2.71 2.84 4pgaA1 ASP 235 HB3 -0.06 0.08 0.16 -0.04 2.70 2.84 4pgaA1 THR 236 H 0.08 0.07 -0.55 -0.55 8.28 7.34 4pgaA1 THR 236 HA 0.06 0.09 0.13 -0.75 4.39 3.91 4pgaA1 THR 236 HB 0.06 -0.02 0.06 -0.04 4.32 4.37 4pgaA1 THR 236 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 4pgaA1 ALA 237 H 0.05 0.16 -0.05 -0.55 8.40 8.01 4pgaA1 ALA 237 HA -0.01 0.11 0.46 -0.75 4.34 4.15 4pgaA1 ALA 237 HB3 -0.09 0.03 0.07 -0.04 1.41 1.37 4pgaA1 TYR 238 H 0.12 0.09 -0.31 -0.55 8.29 7.63 4pgaA1 TYR 238 HA -0.00 0.06 0.31 -0.75 4.56 4.17 4pgaA1 TYR 238 HB2 -0.02 0.12 0.12 -0.04 3.06 3.24 4pgaA1 TYR 238 HB3 -0.04 0.06 -0.06 -0.04 2.98 2.90 4pgaA1 TYR 238 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 4pgaA1 TYR 238 HE2 0.02 0.03 -0.12 -0.04 6.85 6.74 4pgaA1 LYS 239 H 0.14 0.53 -0.05 -0.55 8.42 8.48 4pgaA1 LYS 239 HA 0.06 0.07 0.36 -0.75 4.32 4.05 4pgaA1 LYS 239 HB2 0.05 0.05 0.11 -0.04 1.87 2.05 4pgaA1 LYS 239 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 4pgaA1 LYS 239 HG2 0.04 0.05 0.02 -0.04 1.46 1.52 4pgaA1 LYS 239 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 4pgaA1 LYS 239 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.55 4pgaA1 LYS 239 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 4pgaA1 LYS 239 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 4pgaA1 LYS 239 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 4pgaA1 ALA 240 H 0.04 0.52 -0.14 -0.55 8.40 8.27 4pgaA1 ALA 240 HA 0.02 0.02 0.20 -0.75 4.34 3.83 4pgaA1 ALA 240 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 4pgaA1 LEU 241 H 0.01 0.50 -0.29 -0.55 8.37 8.04 4pgaA1 LEU 241 HA -0.00 0.03 0.49 -0.75 4.35 4.12 4pgaA1 LEU 241 HB2 -0.01 0.21 0.15 -0.04 1.64 1.94 4pgaA1 LEU 241 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.48 4pgaA1 LEU 241 HG -0.02 -0.11 -0.09 -0.04 1.64 1.38 4pgaA1 LEU 241 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 4pgaA1 LEU 241 HD23 -0.08 0.06 -0.18 -0.04 0.89 0.65 4pgaA1 ALA 242 H 0.03 0.49 -0.11 -0.55 8.40 8.26 4pgaA1 ALA 242 HA 0.02 0.09 0.35 -0.75 4.34 4.05 4pgaA1 ALA 242 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 4pgaA1 GLN 243 H 0.02 0.61 -0.03 -0.55 8.47 8.52 4pgaA1 GLN 243 HA 0.01 0.03 0.29 -0.75 4.36 3.94 4pgaA1 GLN 243 HB2 0.01 0.04 0.04 -0.04 2.15 2.21 4pgaA1 GLN 243 HB3 0.01 -0.04 -0.07 -0.04 2.02 1.88 4pgaA1 GLN 243 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 4pgaA1 GLN 243 HG3 0.02 0.03 0.01 -0.04 2.39 2.40 4pgaA1 GLN 243 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.84 4pgaA1 GLN 243 HE22 0.01 0.04 -0.05 -0.04 7.69 7.66 4pgaA1 ASN 244 H 0.01 0.29 -0.55 -0.55 8.53 7.73 4pgaA1 ASN 244 HA 0.01 0.16 0.95 -0.75 4.76 5.12 4pgaA1 ASN 244 HB2 0.00 0.16 0.17 -0.04 2.88 3.17 4pgaA1 ASN 244 HB3 0.00 -0.08 0.18 -0.04 2.79 2.85 4pgaA1 ASN 244 HD21 0.00 -0.06 0.03 -0.04 7.03 6.96 4pgaA1 ASN 244 HD22 0.00 -0.02 0.08 -0.04 7.74 7.77 4pgaA1 GLY 245 H 0.01 0.49 -0.26 -0.55 8.43 8.12 4pgaA1 GLY 245 HA2 0.01 0.03 0.18 -0.51 4.01 3.72 4pgaA1 GLY 245 HA3 0.00 0.11 0.72 -0.51 4.01 4.33 4pgaA1 ALA 246 H 0.01 0.37 0.04 -0.55 8.40 8.27 4pgaA1 ALA 246 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 4pgaA1 ALA 246 HB3 0.01 -0.00 -0.15 -0.04 1.41 1.22 4pgaA1 LYS 247 H 0.01 0.67 0.41 -0.55 8.42 8.95 4pgaA1 LYS 247 HA 0.02 0.16 0.74 -0.75 4.32 4.48 4pgaA1 LYS 247 HB2 0.01 0.02 0.10 -0.04 1.87 1.97 4pgaA1 LYS 247 HB3 0.02 -0.00 0.12 -0.04 1.79 1.88 4pgaA1 LYS 247 HG2 0.01 0.13 0.14 -0.04 1.46 1.70 4pgaA1 LYS 247 HG3 0.01 -0.13 0.12 -0.04 1.46 1.42 4pgaA1 LYS 247 HD2 0.01 0.07 0.02 -0.04 1.69 1.76 4pgaA1 LYS 247 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 4pgaA1 LYS 247 HE2 0.02 0.03 0.10 -0.04 2.99 3.10 4pgaA1 LYS 247 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 4pgaA1 ALA 248 H 0.01 0.23 0.18 -0.55 8.40 8.28 4pgaA1 ALA 248 HA 0.01 0.19 0.53 -0.75 4.34 4.32 4pgaA1 ALA 248 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 4pgaA1 LEU 249 H -0.01 0.87 0.19 -0.55 8.37 8.88 4pgaA1 LEU 249 HA 0.02 0.23 0.89 -0.75 4.35 4.74 4pgaA1 LEU 249 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 4pgaA1 LEU 249 HB3 0.08 -0.08 -0.14 -0.04 1.64 1.46 4pgaA1 LEU 249 HG 0.03 0.06 -0.28 -0.04 1.64 1.41 4pgaA1 LEU 249 HD13 0.13 0.01 -0.10 -0.04 0.93 0.93 4pgaA1 LEU 249 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 4pgaA1 ILE 250 H 0.02 0.64 0.19 -0.55 8.25 8.54 4pgaA1 ILE 250 HA -0.00 0.24 0.86 -0.75 4.18 4.52 4pgaA1 ILE 250 HB 0.02 -0.11 0.10 -0.04 1.89 1.85 4pgaA1 ILE 250 HG12 0.04 0.05 -0.16 -0.04 1.49 1.38 4pgaA1 ILE 250 HG13 0.07 0.01 -0.18 -0.04 1.21 1.06 4pgaA1 ILE 250 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 4pgaA1 ILE 250 HD13 0.05 0.02 -0.31 -0.04 0.88 0.60 4pgaA1 HIS 251 H 0.05 0.75 0.21 -0.55 8.41 8.87 4pgaA1 HIS 251 HA 0.07 0.12 0.76 -0.75 4.63 4.82 4pgaA1 HIS 251 HB2 0.00 -0.00 -0.04 -0.04 3.26 3.18 4pgaA1 HIS 251 HB3 -0.11 0.08 0.15 -0.04 3.20 3.27 4pgaA1 HIS 251 HD2 -0.10 0.06 -0.01 -0.04 6.97 6.88 4pgaA1 HIS 251 HE1 0.00 -0.13 -0.16 -0.04 7.75 7.42 4pgaA1 ALA 252 H -0.16 0.72 0.10 -0.55 8.40 8.52 4pgaA1 ALA 252 HA -0.23 0.02 0.31 -0.75 4.34 3.69 4pgaA1 ALA 252 HB3 -0.08 -0.02 -0.01 -0.04 1.41 1.26 4pgaA1 GLY 253 H -0.55 0.53 -0.17 -0.55 8.43 7.70 4pgaA1 GLY 253 HA2 -0.40 -0.04 0.16 -0.51 4.01 3.22 4pgaA1 GLY 253 HA3 -0.23 0.17 0.19 -0.51 4.01 3.64 4pgaA1 THR 254 H -0.13 0.11 0.05 -0.55 8.28 7.76 4pgaA1 THR 254 HA -0.72 0.14 0.76 -0.75 4.39 3.81 4pgaA1 THR 254 HB -0.04 0.01 -0.00 -0.04 4.32 4.25 4pgaA1 THR 254 HG23 0.10 0.01 -0.10 -0.04 1.22 1.19 4pgaA1 GLY 255 H -0.18 0.15 0.04 -0.55 8.43 7.90 4pgaA1 GLY 255 HA2 -0.06 0.09 0.31 -0.51 4.01 3.84 4pgaA1 GLY 255 HA3 -0.05 0.00 0.23 -0.51 4.01 3.69 4pgaA1 ASN 256 H -0.02 0.13 0.11 -0.55 8.53 8.20 4pgaA1 ASN 256 HA -0.02 0.19 0.42 -0.75 4.76 4.60 4pgaA1 ASN 256 HB2 -0.02 0.00 0.15 -0.04 2.88 2.98 4pgaA1 ASN 256 HB3 0.01 -0.04 0.25 -0.04 2.79 2.98 4pgaA1 ASN 256 HD21 -0.10 0.23 0.18 -0.04 7.03 7.30 4pgaA1 ASN 256 HD22 -0.07 -0.03 0.04 -0.04 7.74 7.64 4pgaA1 GLY 257 H -0.05 0.52 -0.25 -0.55 8.43 8.10 4pgaA1 GLY 257 HA2 -0.02 0.22 0.34 -0.51 4.01 4.04 4pgaA1 GLY 257 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 4pgaA1 SER 258 H 0.01 0.31 -0.35 -0.55 8.46 7.88 4pgaA1 SER 258 HA 0.05 0.04 0.15 -0.75 4.49 3.97 4pgaA1 SER 258 HB2 0.01 -0.07 -0.10 -0.04 3.95 3.75 4pgaA1 SER 258 HB3 0.02 0.01 -0.08 -0.04 3.93 3.85 4pgaA1 VAL 259 H 0.01 0.23 0.08 -0.55 8.24 8.00 4pgaA1 VAL 259 HA -0.14 0.15 0.94 -0.75 4.13 4.32 4pgaA1 VAL 259 HB -0.04 -0.00 0.02 -0.04 2.12 2.06 4pgaA1 VAL 259 HG13 -0.31 0.04 -0.18 -0.04 0.97 0.48 4pgaA1 VAL 259 HG23 -0.47 0.04 -0.16 -0.04 0.95 0.31 4pgaA1 SER 260 H -0.06 0.14 0.05 -0.55 8.46 8.05 4pgaA1 SER 260 HA -0.02 0.10 0.56 -0.75 4.49 4.37 4pgaA1 SER 260 HB2 -0.04 0.07 0.11 -0.04 3.95 4.06 4pgaA1 SER 260 HB3 -0.07 -0.01 0.05 -0.04 3.93 3.86 4pgaA1 SER 261 H -0.02 0.18 0.20 -0.55 8.46 8.28 4pgaA1 SER 261 HA -0.01 0.13 0.37 -0.75 4.49 4.24 4pgaA1 SER 261 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.03 4pgaA1 SER 261 HB3 -0.01 0.06 -0.00 -0.04 3.93 3.94 4pgaA1 ARG 262 H -0.03 0.04 -0.31 -0.55 8.46 7.61 4pgaA1 ARG 262 HA -0.02 0.24 0.72 -0.75 4.34 4.53 4pgaA1 ARG 262 HB2 -0.02 0.03 0.15 -0.04 1.90 2.02 4pgaA1 ARG 262 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.78 4pgaA1 ARG 262 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.47 4pgaA1 ARG 262 HG3 -0.03 -0.06 -0.09 -0.04 1.67 1.45 4pgaA1 ARG 262 HD2 -0.01 0.14 -0.02 -0.04 3.22 3.29 4pgaA1 ARG 262 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 4pgaA1 VAL 263 H -0.08 0.46 -0.31 -0.55 8.24 7.76 4pgaA1 VAL 263 HA -0.14 0.12 0.80 -0.75 4.13 4.16 4pgaA1 VAL 263 HB -0.24 0.06 -0.00 -0.04 2.12 1.89 4pgaA1 VAL 263 HG13 -0.70 -0.00 -0.09 -0.04 0.97 0.13 4pgaA1 VAL 263 HG23 -0.09 -0.03 -0.37 -0.04 0.95 0.41 4pgaA1 VAL 264 H -0.06 0.25 -0.16 -0.55 8.24 7.72 4pgaA1 VAL 264 HA 0.02 0.01 0.09 -0.75 4.13 3.50 4pgaA1 VAL 264 HB 0.02 0.15 0.14 -0.04 2.12 2.39 4pgaA1 VAL 264 HG13 0.14 -0.00 -0.11 -0.04 0.97 0.96 4pgaA1 VAL 264 HG23 0.07 0.04 -0.10 -0.04 0.95 0.92 4pgaA1 PRO 265 HA 0.04 0.06 0.29 -0.51 4.44 4.32 4pgaA1 PRO 265 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 4pgaA1 PRO 265 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 4pgaA1 PRO 265 HG2 -0.00 0.07 0.05 -0.04 2.03 2.10 4pgaA1 PRO 265 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 4pgaA1 PRO 265 HD2 -0.02 0.05 -0.28 -0.04 3.68 3.39 4pgaA1 PRO 265 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 4pgaA1 ALA 266 H -0.04 0.22 -0.35 -0.55 8.40 7.68 4pgaA1 ALA 266 HA -0.00 0.07 0.29 -0.75 4.34 3.94 4pgaA1 ALA 266 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 4pgaA1 LEU 267 H -0.09 0.46 -0.14 -0.55 8.37 8.05 4pgaA1 LEU 267 HA -0.12 0.04 0.50 -0.75 4.35 4.01 4pgaA1 LEU 267 HB2 -0.21 0.12 0.08 -0.04 1.64 1.58 4pgaA1 LEU 267 HB3 -0.35 0.01 -0.08 -0.04 1.64 1.18 4pgaA1 LEU 267 HG -0.63 0.02 -0.06 -0.04 1.64 0.93 4pgaA1 LEU 267 HD13 -0.49 0.00 -0.11 -0.04 0.93 0.28 4pgaA1 LEU 267 HD23 -0.80 -0.02 -0.16 -0.04 0.89 -0.12 4pgaA1 GLN 268 H 0.22 0.54 -0.04 -0.55 8.47 8.65 4pgaA1 GLN 268 HA 0.34 0.08 0.46 -0.75 4.36 4.49 4pgaA1 GLN 268 HB2 0.08 0.11 0.15 -0.04 2.15 2.45 4pgaA1 GLN 268 HB3 0.05 -0.00 0.04 -0.04 2.02 2.07 4pgaA1 GLN 268 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 4pgaA1 GLN 268 HG3 0.28 0.07 -0.02 -0.04 2.39 2.68 4pgaA1 GLN 268 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.81 4pgaA1 GLN 268 HE22 -0.17 0.01 -0.05 -0.04 7.69 7.45 4pgaA1 GLN 269 H 0.06 0.44 -0.18 -0.55 8.47 8.25 4pgaA1 GLN 269 HA 0.04 0.03 0.35 -0.75 4.36 4.03 4pgaA1 GLN 269 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 4pgaA1 GLN 269 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.96 4pgaA1 GLN 269 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 4pgaA1 GLN 269 HG3 0.02 0.10 0.05 -0.04 2.39 2.52 4pgaA1 GLN 269 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 4pgaA1 GLN 269 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 4pgaA1 LEU 270 H 0.04 0.46 -0.16 -0.55 8.37 8.15 4pgaA1 LEU 270 HA 0.03 0.02 0.40 -0.75 4.35 4.05 4pgaA1 LEU 270 HB2 0.00 0.07 0.11 -0.04 1.64 1.78 4pgaA1 LEU 270 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 4pgaA1 LEU 270 HG 0.01 0.32 0.06 -0.04 1.64 1.99 4pgaA1 LEU 270 HD13 0.03 -0.06 -0.20 -0.04 0.93 0.66 4pgaA1 LEU 270 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 4pgaA1 ARG 271 H 0.12 0.37 -0.35 -0.55 8.46 8.05 4pgaA1 ARG 271 HA 0.09 0.33 0.45 -0.75 4.34 4.46 4pgaA1 ARG 271 HB2 0.32 -0.09 0.10 -0.04 1.90 2.19 4pgaA1 ARG 271 HB3 0.30 0.07 0.24 -0.04 1.80 2.37 4pgaA1 ARG 271 HG2 0.17 0.21 0.08 -0.04 1.67 2.09 4pgaA1 ARG 271 HG3 0.11 -0.05 -0.21 -0.04 1.67 1.47 4pgaA1 ARG 271 HD2 0.35 -0.12 0.06 -0.04 3.22 3.47 4pgaA1 ARG 271 HD3 0.14 0.03 0.13 -0.04 3.22 3.48 4pgaA1 LYS 272 H 0.08 0.48 0.04 -0.55 8.42 8.47 4pgaA1 LYS 272 HA 0.03 0.02 0.43 -0.75 4.32 4.05 4pgaA1 LYS 272 HB2 0.03 0.06 0.19 -0.04 1.87 2.11 4pgaA1 LYS 272 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 4pgaA1 LYS 272 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 4pgaA1 LYS 272 HG3 0.03 0.12 0.08 -0.04 1.46 1.65 4pgaA1 LYS 272 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 4pgaA1 LYS 272 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 4pgaA1 LYS 272 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 4pgaA1 LYS 272 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.87 4pgaA1 ASN 273 H 0.04 0.47 -0.25 -0.55 8.53 8.24 4pgaA1 ASN 273 HA 0.02 0.01 0.50 -0.75 4.76 4.54 4pgaA1 ASN 273 HB2 0.03 0.07 0.07 -0.04 2.88 3.01 4pgaA1 ASN 273 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 4pgaA1 ASN 273 HD21 0.02 -0.10 -0.04 -0.04 7.03 6.86 4pgaA1 ASN 273 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 4pgaA1 GLY 274 H 0.04 0.48 -0.61 -0.55 8.43 7.80 4pgaA1 GLY 274 HA2 0.04 0.03 0.26 -0.51 4.01 3.82 4pgaA1 GLY 274 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 4pgaA1 THR 275 H 0.03 0.47 -0.02 -0.55 8.28 8.22 4pgaA1 THR 275 HA 0.02 0.34 0.98 -0.75 4.39 4.98 4pgaA1 THR 275 HB 0.02 0.17 -0.02 -0.04 4.32 4.44 4pgaA1 THR 275 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 4pgaA1 GLN 276 H 0.02 0.56 0.28 -0.55 8.47 8.79 4pgaA1 GLN 276 HA 0.05 0.11 0.67 -0.75 4.36 4.44 4pgaA1 GLN 276 HB2 0.03 -0.08 0.16 -0.04 2.15 2.22 4pgaA1 GLN 276 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.93 4pgaA1 GLN 276 HG2 0.03 0.18 0.10 -0.04 2.40 2.68 4pgaA1 GLN 276 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 4pgaA1 GLN 276 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 4pgaA1 GLN 276 HE22 0.04 0.05 0.05 -0.04 7.69 7.78 4pgaA1 ILE 277 H 0.02 0.24 0.13 -0.55 8.25 8.09 4pgaA1 ILE 277 HA -0.16 0.18 0.84 -0.75 4.18 4.28 4pgaA1 ILE 277 HB -0.60 -0.02 0.16 -0.04 1.89 1.39 4pgaA1 ILE 277 HG12 -0.07 0.19 -0.13 -0.04 1.49 1.45 4pgaA1 ILE 277 HG13 -0.45 -0.01 -0.06 -0.04 1.21 0.65 4pgaA1 ILE 277 HG23 -1.09 -0.04 -0.17 -0.04 0.93 -0.40 4pgaA1 ILE 277 HD13 -0.15 0.00 -0.19 -0.04 0.88 0.50 4pgaA1 ILE 278 H -0.09 0.74 0.14 -0.55 8.25 8.49 4pgaA1 ILE 278 HA -0.15 0.31 0.89 -0.75 4.18 4.48 4pgaA1 ILE 278 HB -0.08 -0.02 0.03 -0.04 1.89 1.77 4pgaA1 ILE 278 HG12 -0.18 0.03 -0.24 -0.04 1.49 1.06 4pgaA1 ILE 278 HG13 -0.06 -0.10 -0.49 -0.04 1.21 0.52 4pgaA1 ILE 278 HG23 -0.42 -0.01 -0.31 -0.04 0.93 0.15 4pgaA1 ILE 278 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 4pgaA1 ARG 279 H -0.08 0.74 0.30 -0.55 8.46 8.87 4pgaA1 ARG 279 HA 0.05 0.10 0.93 -0.75 4.34 4.67 4pgaA1 ARG 279 HB2 0.05 -0.13 0.24 -0.04 1.90 2.02 4pgaA1 ARG 279 HB3 0.09 0.14 0.18 -0.04 1.80 2.18 4pgaA1 ARG 279 HG2 -0.16 -0.02 -0.10 -0.04 1.67 1.34 4pgaA1 ARG 279 HG3 0.01 0.07 -0.05 -0.04 1.67 1.67 4pgaA1 ARG 279 HD2 0.06 0.27 0.00 -0.04 3.22 3.51 4pgaA1 ARG 279 HD3 0.12 -0.06 -0.10 -0.04 3.22 3.14 4pgaA1 SER 280 H -0.05 0.38 0.19 -0.55 8.46 8.44 4pgaA1 SER 280 HA 0.01 0.14 0.56 -0.75 4.49 4.45 4pgaA1 SER 280 HB2 0.00 0.02 -0.07 -0.04 3.95 3.86 4pgaA1 SER 280 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.76 4pgaA1 SER 281 H -0.03 0.35 0.19 -0.55 8.46 8.41 4pgaA1 SER 281 HA -0.25 0.08 0.53 -0.75 4.49 4.10 4pgaA1 SER 281 HB2 -0.18 0.13 -0.01 -0.04 3.95 3.84 4pgaA1 SER 281 HB3 -0.07 -0.02 -0.35 -0.04 3.93 3.46 4pgaA1 HIS 282 H -0.51 0.68 0.05 -0.55 8.41 8.09 4pgaA1 HIS 282 HA -0.01 0.18 0.94 -0.75 4.63 4.98 4pgaA1 HIS 282 HB2 0.08 -0.03 0.24 -0.04 3.26 3.51 4pgaA1 HIS 282 HB3 -0.14 -0.01 0.07 -0.04 3.20 3.08 4pgaA1 HIS 282 HD2 -1.02 0.10 0.03 -0.04 6.97 6.03 4pgaA1 HIS 282 HE1 0.00 -0.09 0.08 -0.04 7.75 7.70 4pgaA1 VAL 283 H -0.03 0.18 -0.54 -0.55 8.24 7.30 4pgaA1 VAL 283 HA 0.04 0.11 0.75 -0.75 4.13 4.28 4pgaA1 VAL 283 HB -0.04 0.10 0.11 -0.04 2.12 2.25 4pgaA1 VAL 283 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 4pgaA1 VAL 283 HG23 -0.08 -0.03 -0.02 -0.04 0.95 0.79 4pgaA1 ASN 284 H 0.02 0.17 -0.10 -0.55 8.53 8.07 4pgaA1 ASN 284 HA 0.00 0.33 0.68 -0.75 4.76 5.02 4pgaA1 ASN 284 HB2 0.01 0.02 -0.02 -0.04 2.88 2.86 4pgaA1 ASN 284 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 4pgaA1 ASN 284 HD21 0.04 0.45 -0.03 -0.04 7.03 7.46 4pgaA1 ASN 284 HD22 0.03 0.19 -0.37 -0.04 7.74 7.55 4pgaA1 GLN 285 H -0.04 0.03 -0.11 -0.55 8.47 7.81 4pgaA1 GLN 285 HA -0.08 0.18 0.81 -0.75 4.36 4.51 4pgaA1 GLN 285 HB2 -0.05 -0.06 0.03 -0.04 2.15 2.02 4pgaA1 GLN 285 HB3 -0.08 0.04 -0.09 -0.04 2.02 1.85 4pgaA1 GLN 285 HG2 -0.06 0.05 0.01 -0.04 2.40 2.37 4pgaA1 GLN 285 HG3 -0.04 -0.06 -0.05 -0.04 2.39 2.20 4pgaA1 GLN 285 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 4pgaA1 GLN 285 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 4pgaA1 GLY 286 H -0.08 0.20 -0.04 -0.55 8.43 7.96 4pgaA1 GLY 286 HA2 -0.33 0.11 0.19 -0.51 4.01 3.48 4pgaA1 GLY 286 HA3 -0.21 0.04 0.45 -0.51 4.01 3.78 4pgaA1 GLY 287 H -0.10 0.12 0.09 -0.55 8.43 8.00 4pgaA1 GLY 287 HA2 0.06 0.01 0.31 -0.51 4.01 3.88 4pgaA1 GLY 287 HA3 -0.05 0.07 0.64 -0.51 4.01 4.16 4pgaA1 PHE 288 H -0.29 0.24 0.14 -0.55 8.34 7.87 4pgaA1 PHE 288 HA 0.07 0.23 0.39 -0.75 4.62 4.55 4pgaA1 PHE 288 HB2 -0.07 -0.11 -0.56 -0.04 3.15 2.36 4pgaA1 PHE 288 HB3 0.01 0.10 -0.36 -0.04 3.06 2.77 4pgaA1 PHE 288 HD2 0.18 0.07 -0.44 -0.04 7.28 7.05 4pgaA1 PHE 288 HE2 0.12 -0.01 -0.10 -0.04 7.38 7.35 4pgaA1 PHE 288 HZ 0.07 0.01 -0.05 -0.04 7.32 7.30 4pgaA1 VAL 289 H 0.29 0.82 0.14 -0.55 8.24 8.94 4pgaA1 VAL 289 HA 0.10 0.10 0.96 -0.75 4.13 4.54 4pgaA1 VAL 289 HB 0.14 0.04 0.07 -0.04 2.12 2.32 4pgaA1 VAL 289 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 4pgaA1 VAL 289 HG23 0.04 0.01 -0.23 -0.04 0.95 0.73 4pgaA1 LEU 290 H 0.13 0.14 0.16 -0.55 8.37 8.25 4pgaA1 LEU 290 HA 0.44 0.13 0.70 -0.75 4.35 4.86 4pgaA1 LEU 290 HB2 0.08 0.04 0.10 -0.04 1.64 1.81 4pgaA1 LEU 290 HB3 0.12 -0.09 0.11 -0.04 1.64 1.74 4pgaA1 LEU 290 HG 0.20 0.11 -0.04 -0.04 1.64 1.87 4pgaA1 LEU 290 HD13 0.38 0.01 -0.02 -0.04 0.93 1.26 4pgaA1 LEU 290 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 4pgaA1 ARG 291 H 0.40 0.19 0.15 -0.55 8.46 8.66 4pgaA1 ARG 291 HA 0.18 -0.02 0.46 -0.75 4.34 4.21 4pgaA1 ARG 291 HB2 0.32 0.04 0.14 -0.04 1.90 2.36 4pgaA1 ARG 291 HB3 0.48 0.05 0.14 -0.04 1.80 2.43 4pgaA1 ARG 291 HG2 0.19 0.02 -0.18 -0.04 1.67 1.66 4pgaA1 ARG 291 HG3 0.12 -0.13 0.05 -0.04 1.67 1.67 4pgaA1 ARG 291 HD2 -0.12 0.01 0.04 -0.04 3.22 3.10 4pgaA1 ARG 291 HD3 0.32 0.05 -0.00 -0.04 3.22 3.54 4pgaA1 ASN 292 H 0.12 0.07 0.23 -0.55 8.53 8.40 4pgaA1 ASN 292 HA 0.06 0.14 0.46 -0.75 4.76 4.67 4pgaA1 ASN 292 HB2 0.09 0.23 -0.10 -0.04 2.88 3.06 4pgaA1 ASN 292 HB3 0.05 0.03 0.20 -0.04 2.79 3.04 4pgaA1 ASN 292 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.03 4pgaA1 ASN 292 HD22 0.09 0.12 -0.08 -0.04 7.74 7.83 4pgaA1 ALA 293 H 0.10 0.24 -0.26 -0.55 8.40 7.93 4pgaA1 ALA 293 HA 0.05 0.19 0.73 -0.75 4.34 4.56 4pgaA1 ALA 293 HB3 0.06 -0.00 0.07 -0.04 1.41 1.50 4pgaA1 GLU 294 H 0.07 0.15 0.14 -0.55 8.60 8.41 4pgaA1 GLU 294 HA 0.04 0.11 0.51 -0.75 4.29 4.20 4pgaA1 GLU 294 HB2 0.07 0.11 0.09 -0.04 2.09 2.33 4pgaA1 GLU 294 HB3 0.06 -0.10 -0.07 -0.04 1.99 1.84 4pgaA1 GLU 294 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 4pgaA1 GLU 294 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.26 4pgaA1 GLN 295 H 0.10 0.07 -0.07 -0.55 8.47 8.02 4pgaA1 GLN 295 HA 0.07 0.26 0.77 -0.75 4.36 4.70 4pgaA1 GLN 295 HB2 0.27 -0.05 -0.04 -0.04 2.15 2.29 4pgaA1 GLN 295 HB3 0.33 0.04 -0.15 -0.04 2.02 2.20 4pgaA1 GLN 295 HG2 0.14 -0.08 -0.32 -0.04 2.40 2.09 4pgaA1 GLN 295 HG3 0.32 0.03 -0.11 -0.04 2.39 2.60 4pgaA1 GLN 295 HE21 0.06 0.03 0.03 -0.04 6.97 7.05 4pgaA1 GLN 295 HE22 0.06 -0.24 -0.03 -0.04 7.69 7.44 4pgaA1 PRO 296 HA -0.04 0.12 0.62 -0.51 4.44 4.63 4pgaA1 PRO 296 HB2 -0.14 -0.09 0.21 -0.04 2.28 2.23 4pgaA1 PRO 296 HB3 -0.07 0.13 0.10 -0.04 2.02 2.14 4pgaA1 PRO 296 HG2 -0.22 0.02 0.10 -0.04 2.03 1.89 4pgaA1 PRO 296 HG3 -0.09 0.10 0.08 -0.04 2.03 2.07 4pgaA1 PRO 296 HD2 -0.16 0.09 0.06 -0.04 3.68 3.62 4pgaA1 PRO 296 HD3 -0.03 0.21 0.16 -0.04 3.65 3.94 4pgaA1 ASP 297 H 0.01 0.34 0.20 -0.55 8.40 8.40 4pgaA1 ASP 297 HA -0.14 0.06 0.17 -0.75 4.63 3.97 4pgaA1 ASP 297 HB2 0.05 -0.06 0.02 -0.04 2.71 2.68 4pgaA1 ASP 297 HB3 0.08 0.30 -0.16 -0.04 2.70 2.88 4pgaA1 ASP 298 H -0.04 0.06 -0.11 -0.55 8.40 7.76 4pgaA1 ASP 298 HA -0.04 0.14 0.60 -0.75 4.63 4.57 4pgaA1 ASP 298 HB2 -0.03 -0.08 0.08 -0.04 2.71 2.64 4pgaA1 ASP 298 HB3 -0.03 0.09 -0.06 -0.04 2.70 2.66 4pgaA1 LYS 299 H -0.12 0.04 -0.18 -0.55 8.42 7.60 4pgaA1 LYS 299 HA -0.11 0.09 0.43 -0.75 4.32 3.98 4pgaA1 LYS 299 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.80 4pgaA1 LYS 299 HB3 -0.18 0.06 0.17 -0.04 1.79 1.80 4pgaA1 LYS 299 HG2 -0.19 0.05 -0.23 -0.04 1.46 1.05 4pgaA1 LYS 299 HG3 -0.11 0.00 0.04 -0.04 1.46 1.35 4pgaA1 LYS 299 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.57 4pgaA1 LYS 299 HD3 -0.12 -0.03 0.04 -0.04 1.68 1.53 4pgaA1 LYS 299 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 4pgaA1 LYS 299 HE3 -0.09 -0.02 -0.00 -0.04 2.99 2.84 4pgaA1 ASN 300 H -0.44 0.33 -0.14 -0.55 8.53 7.73 4pgaA1 ASN 300 HA -0.42 0.13 0.47 -0.75 4.76 4.19 4pgaA1 ASN 300 HB2 -1.87 -0.08 -0.09 -0.04 2.88 0.80 4pgaA1 ASN 300 HB3 -1.90 0.02 0.00 -0.04 2.79 0.87 4pgaA1 ASN 300 HD21 -0.75 -0.04 -0.07 -0.04 7.03 6.13 4pgaA1 ASN 300 HD22 -2.44 -0.06 -0.18 -0.04 7.74 5.01 4pgaA1 ASP 301 H -0.21 0.21 -0.57 -0.55 8.40 7.27 4pgaA1 ASP 301 HA -0.05 0.02 0.35 -0.75 4.63 4.20 4pgaA1 ASP 301 HB2 -0.05 0.01 -0.19 -0.04 2.71 2.44 4pgaA1 ASP 301 HB3 0.01 0.12 0.20 -0.04 2.70 2.99 4pgaA1 TRP 302 H -0.05 0.22 -0.00 -0.55 7.97 7.59 4pgaA1 TRP 302 HA -0.04 0.23 0.96 -0.75 4.62 5.01 4pgaA1 TRP 302 HB2 -0.04 -0.19 -0.04 -0.04 3.23 2.92 4pgaA1 TRP 302 HB3 -0.05 0.13 0.11 -0.04 3.23 3.38 4pgaA1 TRP 302 HD1 -0.03 0.18 -0.26 -0.04 7.22 7.06 4pgaA1 TRP 302 HE1 -0.04 0.10 -0.17 -0.04 10.20 10.04 4pgaA1 TRP 302 HE3 -0.05 -0.05 -0.17 -0.04 7.59 7.27 4pgaA1 TRP 302 HZ2 -0.08 -0.03 -0.19 -0.04 7.44 7.11 4pgaA1 TRP 302 HZ3 -0.08 -0.05 -0.12 -0.04 7.13 6.84 4pgaA1 TRP 302 HH2 -0.10 -0.06 -0.07 -0.04 7.19 6.92 4pgaA1 VAL 303 H 0.09 0.73 0.35 -0.55 8.24 8.86 4pgaA1 VAL 303 HA -0.07 0.11 0.86 -0.75 4.13 4.27 4pgaA1 VAL 303 HB -0.14 -0.03 -0.06 -0.04 2.12 1.86 4pgaA1 VAL 303 HG13 -0.24 0.02 -0.25 -0.04 0.97 0.47 4pgaA1 VAL 303 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.75 4pgaA1 VAL 304 H -0.17 0.17 0.15 -0.55 8.24 7.84 4pgaA1 VAL 304 HA -0.04 0.19 0.84 -0.75 4.13 4.37 4pgaA1 VAL 304 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 4pgaA1 VAL 304 HG13 0.25 -0.01 -0.07 -0.04 0.97 1.10 4pgaA1 VAL 304 HG23 0.12 0.00 -0.23 -0.04 0.95 0.80 4pgaA1 ALA 305 H -0.04 0.71 0.22 -0.55 8.40 8.74 4pgaA1 ALA 305 HA -0.50 0.17 0.63 -0.75 4.34 3.88 4pgaA1 ALA 305 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 4pgaA1 HIS 306 H 0.28 0.04 -0.41 -0.55 8.41 7.77 4pgaA1 HIS 306 HA 0.36 0.14 0.32 -0.75 4.63 4.70 4pgaA1 HIS 306 HB2 0.41 0.13 -0.17 -0.04 3.26 3.58 4pgaA1 HIS 306 HB3 0.29 -0.08 0.29 -0.04 3.20 3.65 4pgaA1 HIS 306 HD2 0.08 -0.01 -0.01 -0.04 6.97 6.99 4pgaA1 HIS 306 HE1 -0.28 0.03 -0.01 -0.04 7.75 7.45 4pgaA1 ASP 307 H 0.22 0.21 0.22 -0.55 8.40 8.50 4pgaA1 ASP 307 HA 0.26 0.11 0.67 -0.75 4.63 4.92 4pgaA1 ASP 307 HB2 0.43 0.07 0.10 -0.04 2.71 3.27 4pgaA1 ASP 307 HB3 0.20 -0.06 -0.00 -0.04 2.70 2.79 4pgaA1 LEU 308 H 0.28 0.45 -0.08 -0.55 8.37 8.48 4pgaA1 LEU 308 HA 0.15 0.04 0.48 -0.75 4.35 4.26 4pgaA1 LEU 308 HB2 0.34 0.11 0.14 -0.04 1.64 2.19 4pgaA1 LEU 308 HB3 0.24 -0.11 -0.05 -0.04 1.64 1.68 4pgaA1 LEU 308 HG 0.30 -0.06 0.06 -0.04 1.64 1.89 4pgaA1 LEU 308 HD13 0.43 0.01 -0.03 -0.04 0.93 1.30 4pgaA1 LEU 308 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 4pgaA1 ASN 309 H 0.09 0.12 0.19 -0.55 8.53 8.38 4pgaA1 ASN 309 HA 0.07 0.20 0.55 -0.75 4.76 4.83 4pgaA1 ASN 309 HB2 0.06 0.02 0.18 -0.04 2.88 3.09 4pgaA1 ASN 309 HB3 0.05 0.15 0.15 -0.04 2.79 3.10 4pgaA1 ASN 309 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.01 4pgaA1 ASN 309 HD22 0.03 0.13 0.03 -0.04 7.74 7.89 4pgaA1 PRO 310 HA 0.06 0.10 0.21 -0.51 4.44 4.31 4pgaA1 PRO 310 HB2 0.07 -0.00 0.07 -0.04 2.28 2.38 4pgaA1 PRO 310 HB3 0.04 0.03 -0.04 -0.04 2.02 2.01 4pgaA1 PRO 310 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 4pgaA1 PRO 310 HG3 0.00 -0.02 0.01 -0.04 2.03 1.99 4pgaA1 PRO 310 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 4pgaA1 PRO 310 HD3 0.05 0.33 0.32 -0.04 3.65 4.32 4pgaA1 GLU 311 H 0.08 0.16 -0.10 -0.55 8.60 8.19 4pgaA1 GLU 311 HA 0.08 0.09 0.27 -0.75 4.29 3.98 4pgaA1 GLU 311 HB2 0.08 0.02 0.03 -0.04 2.09 2.17 4pgaA1 GLU 311 HB3 0.06 0.02 0.06 -0.04 1.99 2.08 4pgaA1 GLU 311 HG2 0.08 0.02 -0.08 -0.04 2.34 2.32 4pgaA1 GLU 311 HG3 0.07 0.02 -0.04 -0.04 2.34 2.34 4pgaA1 LYS 312 H 0.12 0.08 -0.38 -0.55 8.42 7.68 4pgaA1 LYS 312 HA 0.27 0.11 0.50 -0.75 4.32 4.45 4pgaA1 LYS 312 HB2 0.10 -0.15 0.09 -0.04 1.87 1.87 4pgaA1 LYS 312 HB3 0.15 0.04 -0.04 -0.04 1.79 1.90 4pgaA1 LYS 312 HG2 -0.09 0.04 0.09 -0.04 1.46 1.45 4pgaA1 LYS 312 HG3 -0.21 0.07 0.11 -0.04 1.46 1.39 4pgaA1 LYS 312 HD2 0.13 0.08 0.04 -0.04 1.69 1.90 4pgaA1 LYS 312 HD3 0.08 -0.24 -0.05 -0.04 1.68 1.43 4pgaA1 LYS 312 HE2 0.04 -0.12 -0.08 -0.04 2.99 2.79 4pgaA1 LYS 312 HE3 -0.07 0.08 0.09 -0.04 2.99 3.05 4pgaA1 ALA 313 H 0.20 0.61 -0.15 -0.55 8.40 8.50 4pgaA1 ALA 313 HA 0.49 0.06 0.41 -0.75 4.34 4.55 4pgaA1 ALA 313 HB3 0.21 0.03 -0.02 -0.04 1.41 1.58 4pgaA1 ARG 314 H 0.14 0.39 -0.32 -0.55 8.46 8.12 4pgaA1 ARG 314 HA 0.10 0.02 0.31 -0.75 4.34 4.02 4pgaA1 ARG 314 HB2 0.06 -0.04 -0.05 -0.04 1.90 1.83 4pgaA1 ARG 314 HB3 0.08 0.16 0.08 -0.04 1.80 2.07 4pgaA1 ARG 314 HG2 0.03 0.02 -0.34 -0.04 1.67 1.34 4pgaA1 ARG 314 HG3 0.03 -0.04 -0.12 -0.04 1.67 1.50 4pgaA1 ARG 314 HD2 0.03 -0.07 -0.18 -0.04 3.22 2.95 4pgaA1 ARG 314 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.10 4pgaA1 ILE 315 H 0.13 0.37 -0.22 -0.55 8.25 7.98 4pgaA1 ILE 315 HA 0.02 -0.00 0.39 -0.75 4.18 3.83 4pgaA1 ILE 315 HB 0.17 0.19 0.17 -0.04 1.89 2.38 4pgaA1 ILE 315 HG12 0.10 0.13 0.14 -0.04 1.49 1.82 4pgaA1 ILE 315 HG13 0.15 -0.01 0.12 -0.04 1.21 1.43 4pgaA1 ILE 315 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.75 4pgaA1 ILE 315 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 4pgaA1 LEU 316 H 0.08 0.41 -0.21 -0.55 8.37 8.10 4pgaA1 LEU 316 HA -0.37 0.06 0.29 -0.75 4.35 3.58 4pgaA1 LEU 316 HB2 -0.08 0.06 0.04 -0.04 1.64 1.62 4pgaA1 LEU 316 HB3 -0.29 0.03 0.05 -0.04 1.64 1.39 4pgaA1 LEU 316 HG -0.85 -0.03 -0.22 -0.04 1.64 0.51 4pgaA1 LEU 316 HD13 -0.47 0.00 0.00 -0.04 0.93 0.43 4pgaA1 LEU 316 HD23 -0.62 0.03 -0.08 -0.04 0.89 0.18 4pgaA1 ALA 317 H 0.12 0.52 -0.23 -0.55 8.40 8.26 4pgaA1 ALA 317 HA 0.08 0.02 0.26 -0.75 4.34 3.94 4pgaA1 ALA 317 HB3 0.20 0.00 0.03 -0.04 1.41 1.60 4pgaA1 MET 318 H -0.02 0.44 -0.34 -0.55 8.47 8.01 4pgaA1 MET 318 HA -0.02 0.02 0.09 -0.75 4.52 3.85 4pgaA1 MET 318 HB2 -0.00 0.05 0.07 -0.04 2.15 2.23 4pgaA1 MET 318 HB3 -0.02 0.07 0.15 -0.04 2.03 2.18 4pgaA1 MET 318 HG2 -0.02 -0.07 -0.10 -0.04 2.63 2.40 4pgaA1 MET 318 HG3 -0.02 0.21 0.01 -0.04 2.56 2.72 4pgaA1 MET 318 HE3 -0.06 -0.02 -0.07 -0.04 2.10 1.91 4pgaA1 VAL 319 H -0.16 0.44 -0.13 -0.55 8.24 7.84 4pgaA1 VAL 319 HA -0.16 0.02 0.41 -0.75 4.13 3.64 4pgaA1 VAL 319 HB -0.50 0.09 0.13 -0.04 2.12 1.80 4pgaA1 VAL 319 HG13 -0.88 -0.01 -0.17 -0.04 0.97 -0.13 4pgaA1 VAL 319 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 4pgaA1 ALA 320 H -0.39 0.70 -0.06 -0.55 8.40 8.11 4pgaA1 ALA 320 HA -0.36 -0.02 0.26 -0.75 4.34 3.47 4pgaA1 ALA 320 HB3 -0.15 -0.01 0.05 -0.04 1.41 1.26 4pgaA1 MET 321 H -0.08 0.44 -0.37 -0.55 8.47 7.91 4pgaA1 MET 321 HA 0.01 0.37 0.70 -0.75 4.52 4.84 4pgaA1 MET 321 HB2 -0.01 0.10 0.09 -0.04 2.15 2.29 4pgaA1 MET 321 HB3 0.01 -0.07 0.13 -0.04 2.03 2.06 4pgaA1 MET 321 HG2 0.03 0.11 0.12 -0.04 2.63 2.85 4pgaA1 MET 321 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.48 4pgaA1 MET 321 HE3 0.01 0.00 -0.21 -0.04 2.10 1.86 4pgaA1 THR 322 H -0.05 0.39 -0.19 -0.55 8.28 7.89 4pgaA1 THR 322 HA 0.01 0.04 0.66 -0.75 4.39 4.36 4pgaA1 THR 322 HB 0.02 -0.06 0.19 -0.04 4.32 4.44 4pgaA1 THR 322 HG23 -0.01 0.03 0.18 -0.04 1.22 1.38 4pgaA1 LYS 323 H 0.05 0.27 -0.38 -0.55 8.42 7.81 4pgaA1 LYS 323 HA 0.05 0.19 0.97 -0.75 4.32 4.78 4pgaA1 LYS 323 HB2 0.12 0.01 -0.07 -0.04 1.87 1.89 4pgaA1 LYS 323 HB3 0.24 0.06 0.01 -0.04 1.79 2.06 4pgaA1 LYS 323 HG2 0.08 -0.02 -0.32 -0.04 1.46 1.16 4pgaA1 LYS 323 HG3 0.04 -0.05 0.02 -0.04 1.46 1.43 4pgaA1 LYS 323 HD2 -0.04 0.07 -0.05 -0.04 1.69 1.63 4pgaA1 LYS 323 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 4pgaA1 LYS 323 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.90 4pgaA1 LYS 323 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.79 4pgaA1 THR 324 H 0.05 0.46 0.29 -0.55 8.28 8.53 4pgaA1 THR 324 HA 0.03 0.10 0.65 -0.75 4.39 4.42 4pgaA1 THR 324 HB 0.05 0.10 -0.11 -0.04 4.32 4.31 4pgaA1 THR 324 HG23 0.06 0.04 -0.13 -0.04 1.22 1.15 4pgaA1 GLN 325 H 0.03 0.03 0.15 -0.55 8.47 8.13 4pgaA1 GLN 325 HA 0.03 0.22 0.52 -0.75 4.36 4.38 4pgaA1 GLN 325 HB2 0.02 -0.05 0.01 -0.04 2.15 2.09 4pgaA1 GLN 325 HB3 0.03 0.04 0.18 -0.04 2.02 2.23 4pgaA1 GLN 325 HG2 0.02 0.12 0.07 -0.04 2.40 2.57 4pgaA1 GLN 325 HG3 0.02 -0.02 -0.26 -0.04 2.39 2.09 4pgaA1 GLN 325 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 4pgaA1 GLN 325 HE22 0.02 0.08 -0.03 -0.04 7.69 7.72 4pgaA1 ASP 326 H 0.03 -0.01 0.15 -0.55 8.40 8.03 4pgaA1 ASP 326 HA 0.02 0.17 0.83 -0.75 4.63 4.90 4pgaA1 ASP 326 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 4pgaA1 ASP 326 HB3 0.03 -0.05 0.15 -0.04 2.70 2.78 4pgaA1 SER 327 H 0.02 0.23 0.15 -0.55 8.46 8.32 4pgaA1 SER 327 HA 0.03 0.14 0.36 -0.75 4.49 4.26 4pgaA1 SER 327 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 4pgaA1 SER 327 HB3 0.02 0.04 -0.12 -0.04 3.93 3.83 4pgaA1 LYS 328 H 0.01 0.11 -0.04 -0.55 8.42 7.95 4pgaA1 LYS 328 HA -0.04 0.11 0.58 -0.75 4.32 4.21 4pgaA1 LYS 328 HB2 0.01 -0.02 0.09 -0.04 1.87 1.92 4pgaA1 LYS 328 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 4pgaA1 LYS 328 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 4pgaA1 LYS 328 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 4pgaA1 LYS 328 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 4pgaA1 LYS 328 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 4pgaA1 LYS 328 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 4pgaA1 LYS 328 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 4pgaA1 GLU 329 H 0.02 0.05 -0.28 -0.55 8.60 7.84 4pgaA1 GLU 329 HA 0.04 0.08 0.45 -0.75 4.29 4.10 4pgaA1 GLU 329 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 4pgaA1 GLU 329 HB3 0.05 0.09 -0.17 -0.04 1.99 1.92 4pgaA1 GLU 329 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 4pgaA1 GLU 329 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 4pgaA1 LEU 330 H 0.03 0.43 -0.28 -0.55 8.37 8.00 4pgaA1 LEU 330 HA 0.09 0.06 0.46 -0.75 4.35 4.20 4pgaA1 LEU 330 HB2 0.05 0.07 0.12 -0.04 1.64 1.83 4pgaA1 LEU 330 HB3 0.08 -0.02 -0.09 -0.04 1.64 1.58 4pgaA1 LEU 330 HG 0.16 -0.05 -0.08 -0.04 1.64 1.63 4pgaA1 LEU 330 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 4pgaA1 LEU 330 HD23 0.06 0.01 -0.19 -0.04 0.89 0.72 4pgaA1 GLN 331 H -0.06 0.52 -0.16 -0.55 8.47 8.23 4pgaA1 GLN 331 HA -0.25 0.05 0.43 -0.75 4.36 3.83 4pgaA1 GLN 331 HB2 -0.28 0.06 0.14 -0.04 2.15 2.03 4pgaA1 GLN 331 HB3 -0.32 0.06 0.15 -0.04 2.02 1.86 4pgaA1 GLN 331 HG2 -0.91 -0.04 0.02 -0.04 2.40 1.43 4pgaA1 GLN 331 HG3 -2.14 0.03 -0.14 -0.04 2.39 0.09 4pgaA1 GLN 331 HE21 -0.50 0.34 0.15 -0.04 6.97 6.92 4pgaA1 GLN 331 HE22 -1.36 -0.03 0.12 -0.04 7.69 6.38 4pgaA1 ARG 332 H -0.04 0.56 -0.10 -0.55 8.46 8.33 4pgaA1 ARG 332 HA 0.27 0.01 0.48 -0.75 4.34 4.34 4pgaA1 ARG 332 HB2 0.09 0.05 0.16 -0.04 1.90 2.17 4pgaA1 ARG 332 HB3 0.09 0.15 0.17 -0.04 1.80 2.17 4pgaA1 ARG 332 HG2 0.17 -0.03 0.02 -0.04 1.67 1.80 4pgaA1 ARG 332 HG3 0.11 -0.03 0.00 -0.04 1.67 1.70 4pgaA1 ARG 332 HD2 0.15 0.01 -0.39 -0.04 3.22 2.95 4pgaA1 ARG 332 HD3 0.10 -0.00 -0.08 -0.04 3.22 3.19 4pgaA1 ILE 333 H 0.09 0.61 -0.17 -0.55 8.25 8.24 4pgaA1 ILE 333 HA 0.28 0.01 0.34 -0.75 4.18 4.06 4pgaA1 ILE 333 HB 0.03 0.12 0.12 -0.04 1.89 2.12 4pgaA1 ILE 333 HG12 0.16 -0.05 0.01 -0.04 1.49 1.57 4pgaA1 ILE 333 HG13 0.11 0.10 0.07 -0.04 1.21 1.45 4pgaA1 ILE 333 HG23 -0.19 -0.02 -0.09 -0.04 0.93 0.59 4pgaA1 ILE 333 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.86 4pgaA1 PHE 334 H 0.15 0.44 -0.31 -0.55 8.34 8.06 4pgaA1 PHE 334 HA 0.14 0.01 0.46 -0.75 4.62 4.48 4pgaA1 PHE 334 HB2 -0.16 0.09 0.16 -0.04 3.15 3.20 4pgaA1 PHE 334 HB3 -0.03 -0.03 0.02 -0.04 3.06 2.98 4pgaA1 PHE 334 HD2 0.05 0.12 -0.04 -0.04 7.28 7.37 4pgaA1 PHE 334 HE2 0.06 -0.05 -0.06 -0.04 7.38 7.29 4pgaA1 PHE 334 HZ 0.04 0.15 -0.01 -0.04 7.32 7.46 4pgaA1 TRP 335 H 0.25 0.41 -0.36 -0.55 7.97 7.72 4pgaA1 TRP 335 HA -0.24 0.05 0.72 -0.75 4.62 4.40 4pgaA1 TRP 335 HB2 -0.01 0.12 0.20 -0.04 3.23 3.49 4pgaA1 TRP 335 HB3 -0.12 -0.06 0.15 -0.04 3.23 3.15 4pgaA1 TRP 335 HD1 -0.51 0.05 -0.13 -0.04 7.22 6.60 4pgaA1 TRP 335 HE1 -0.02 -0.09 0.02 -0.04 10.20 10.06 4pgaA1 TRP 335 HE3 -0.00 0.03 -0.06 -0.04 7.59 7.52 4pgaA1 TRP 335 HZ2 0.05 -0.13 0.05 -0.04 7.44 7.37 4pgaA1 TRP 335 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.06 4pgaA1 TRP 335 HH2 0.03 -0.04 -0.01 -0.04 7.19 7.13 4pgaA1 GLU 336 H 0.26 0.25 -0.32 -0.55 8.60 8.24 4pgaA1 GLU 336 HA 0.03 0.21 1.02 -0.75 4.29 4.80 4pgaA1 GLU 336 HB2 0.18 0.03 0.01 -0.04 2.09 2.28 4pgaA1 GLU 336 HB3 -0.14 -0.05 0.02 -0.04 1.99 1.77 4pgaA1 GLU 336 HG2 0.03 0.02 -0.09 -0.04 2.34 2.26 4pgaA1 GLU 336 HG3 0.16 0.13 -0.17 -0.04 2.34 2.42 4pgaA1 TYR 337 H 0.33 0.37 0.01 -0.55 8.29 8.45 4pgaA1 TYR 337 HA 0.13 0.26 0.83 -0.75 4.56 5.03 4pgaA1 TYR 337 HB2 0.05 0.08 0.10 -0.04 3.06 3.25 4pgaA1 TYR 337 HB3 0.15 -0.00 0.07 -0.04 2.98 3.15 4pgaA1 TYR 337 HD2 0.11 0.12 0.02 -0.04 7.15 7.36 4pgaA1 TYR 337 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83