============================================================================= 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. PHE 19 1.000 23.041 66.615 50.504 -99.200 -91.000 PHE 24 1.000 28.090 67.274 52.655 -99.200 -91.000 TRP 28 1.040 32.553 66.667 54.259 -99.200 -91.000 TRP6 28 1.020 33.156 66.905 51.988 -99.200 -91.000 TYR 29 0.840 40.996 66.751 57.230 -99.200 -91.000 TYR 49 0.840 36.341 74.055 62.342 -99.200 -91.000 TYR 53 0.840 28.235 67.530 57.948 -99.200 -91.000 TYR 61 0.840 24.070 64.328 57.023 -99.200 -91.000 PHE 68 1.000 46.127 71.271 69.594 -99.200 -91.000 TYR 75 0.840 36.606 64.911 70.476 -99.200 -91.000 TRP 76 1.040 29.512 72.787 68.308 -99.200 -91.000 TRP6 76 1.020 28.610 73.689 70.295 -99.200 -91.000 PHE 80 1.000 24.173 70.691 60.842 -99.200 -91.000 PHE 89 1.000 20.839 68.594 55.753 -99.200 -91.000 TYR 97 0.840 22.807 74.245 70.646 -99.200 -91.000 TYR 103 0.840 22.581 76.427 62.986 -99.200 -91.000 TYR 112 0.840 27.625 64.388 46.588 -99.200 -91.000 HIS 115 0.900 34.833 70.310 44.839 -99.200 -91.000 PHE 119 1.000 24.056 81.177 53.736 -99.200 -91.000 PHE 120 1.000 27.392 75.622 58.064 -99.200 -91.000 TYR 129 0.840 26.006 86.592 65.396 -99.200 -91.000 PHE 130 1.000 26.592 86.274 55.931 -99.200 -91.000 TYR 135 0.840 32.229 71.394 55.830 -99.200 -91.000 PHE 149 1.000 35.427 79.990 51.412 -99.200 -91.000 PHE 152 1.000 28.612 81.272 47.599 -99.200 -91.000 HIS 162 0.900 34.062 90.302 58.448 -99.200 -91.000 PHE 165 1.000 41.322 80.680 51.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hweA1 THR 4 HA 0.01 -0.05 0.17 -0.75 4.39 3.76 3hweA1 THR 4 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 3hweA1 THR 4 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 3hweA1 SER 5 H 0.01 0.36 0.13 -0.55 8.46 8.41 3hweA1 SER 5 HA 0.02 0.05 0.46 -0.75 4.49 4.27 3hweA1 SER 5 HB2 0.04 0.13 -0.05 -0.04 3.95 4.03 3hweA1 SER 5 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.77 3hweA1 ASP 6 H 0.01 0.29 0.09 -0.55 8.40 8.24 3hweA1 ASP 6 HA -0.01 0.12 0.66 -0.75 4.63 4.65 3hweA1 ASP 6 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 3hweA1 ASP 6 HB3 0.00 0.02 -0.01 -0.04 2.70 2.67 3hweA1 LEU 7 H -0.03 0.20 0.09 -0.55 8.37 8.09 3hweA1 LEU 7 HA -0.02 0.22 1.00 -0.75 4.35 4.79 3hweA1 LEU 7 HB2 -0.10 -0.04 0.00 -0.04 1.64 1.46 3hweA1 LEU 7 HB3 -0.08 0.13 -0.00 -0.04 1.64 1.65 3hweA1 LEU 7 HG -0.09 -0.14 -0.32 -0.04 1.64 1.05 3hweA1 LEU 7 HD13 -0.52 0.00 -0.16 -0.04 0.93 0.21 3hweA1 LEU 7 HD23 0.05 0.05 -0.13 -0.04 0.89 0.81 3hweA1 ILE 8 H -0.07 0.16 0.19 -0.55 8.25 7.99 3hweA1 ILE 8 HA -0.01 0.06 0.63 -0.75 4.18 4.11 3hweA1 ILE 8 HB -0.09 -0.08 0.17 -0.04 1.89 1.85 3hweA1 ILE 8 HG12 -0.04 -0.00 0.09 -0.04 1.49 1.49 3hweA1 ILE 8 HG13 -0.10 -0.07 0.11 -0.04 1.21 1.11 3hweA1 ILE 8 HG23 0.04 0.08 -0.07 -0.04 0.93 0.93 3hweA1 ILE 8 HD13 -0.26 0.04 0.10 -0.04 0.88 0.73 3hweA1 PRO 9 HA 0.01 -0.00 0.23 -0.51 4.44 4.16 3hweA1 PRO 9 HB2 -0.05 0.09 -0.07 -0.04 2.28 2.20 3hweA1 PRO 9 HB3 -0.04 -0.04 0.10 -0.04 2.02 2.00 3hweA1 PRO 9 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 3hweA1 PRO 9 HG3 -0.02 0.02 0.13 -0.04 2.03 2.12 3hweA1 PRO 9 HD2 -0.01 0.12 0.17 -0.04 3.68 3.91 3hweA1 PRO 9 HD3 -0.01 0.09 0.31 -0.04 3.65 4.00 3hweA1 ALA 10 H -0.03 0.01 0.11 -0.55 8.40 7.95 3hweA1 ALA 10 HA -0.80 0.12 0.55 -0.75 4.34 3.45 3hweA1 ALA 10 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 3hweA1 PRO 11 HA -0.20 0.11 0.43 -0.51 4.44 4.27 3hweA1 PRO 11 HB2 -0.24 0.08 -0.05 -0.04 2.28 2.02 3hweA1 PRO 11 HB3 -0.27 0.12 0.11 -0.04 2.02 1.94 3hweA1 PRO 11 HG2 -0.34 -0.04 -0.12 -0.04 2.03 1.49 3hweA1 PRO 11 HG3 -0.36 0.04 0.02 -0.04 2.03 1.68 3hweA1 PRO 11 HD2 -0.71 -0.03 0.14 -0.04 3.68 3.04 3hweA1 PRO 11 HD3 -1.53 0.25 0.20 -0.04 3.65 2.52 3hweA1 PRO 12 HA -0.10 0.06 0.55 -0.51 4.44 4.44 3hweA1 PRO 12 HB2 -0.08 -0.14 -0.00 -0.04 2.28 2.02 3hweA1 PRO 12 HB3 -0.07 0.06 0.10 -0.04 2.02 2.07 3hweA1 PRO 12 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.94 3hweA1 PRO 12 HG3 -0.08 0.05 0.06 -0.04 2.03 2.03 3hweA1 PRO 12 HD2 -0.13 0.16 0.19 -0.04 3.68 3.86 3hweA1 PRO 12 HD3 -0.10 0.17 0.15 -0.04 3.65 3.82 3hweA1 LEU 13 H -0.09 0.13 0.13 -0.55 8.37 7.99 3hweA1 LEU 13 HA -0.22 0.16 0.27 -0.75 4.35 3.81 3hweA1 LEU 13 HB2 -0.07 -0.06 0.09 -0.04 1.64 1.56 3hweA1 LEU 13 HB3 -0.10 0.04 -0.00 -0.04 1.64 1.54 3hweA1 LEU 13 HG -0.10 0.06 -0.01 -0.04 1.64 1.54 3hweA1 LEU 13 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 3hweA1 LEU 13 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 3hweA1 SER 14 H -0.09 -0.01 -0.44 -0.55 8.46 7.38 3hweA1 SER 14 HA -0.07 0.06 0.33 -0.75 4.49 4.05 3hweA1 SER 14 HB2 -0.05 0.01 0.01 -0.04 3.95 3.88 3hweA1 SER 14 HB3 -0.06 -0.05 0.03 -0.04 3.93 3.81 3hweA1 LYS 15 H -0.12 0.45 -0.50 -0.55 8.42 7.70 3hweA1 LYS 15 HA -0.05 0.16 0.80 -0.75 4.32 4.48 3hweA1 LYS 15 HB2 -0.05 0.01 0.15 -0.04 1.87 1.94 3hweA1 LYS 15 HB3 -0.05 -0.06 -0.05 -0.04 1.79 1.59 3hweA1 LYS 15 HG2 -0.10 -0.12 -0.04 -0.04 1.46 1.17 3hweA1 LYS 15 HG3 -0.15 0.11 -0.04 -0.04 1.46 1.34 3hweA1 LYS 15 HD2 -0.11 0.15 0.05 -0.04 1.69 1.74 3hweA1 LYS 15 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 3hweA1 LYS 15 HE2 -0.07 -0.10 0.00 -0.04 2.99 2.78 3hweA1 LYS 15 HE3 -0.10 0.01 0.04 -0.04 2.99 2.90 3hweA1 VAL 16 H -0.15 0.50 -0.35 -0.55 8.24 7.69 3hweA1 VAL 16 HA 0.00 0.14 0.59 -0.75 4.13 4.11 3hweA1 VAL 16 HB -0.38 -0.01 0.13 -0.04 2.12 1.82 3hweA1 VAL 16 HG13 -0.44 0.02 -0.07 -0.04 0.97 0.44 3hweA1 VAL 16 HG23 -0.85 0.00 -0.20 -0.04 0.95 -0.14 3hweA1 PRO 17 HA -0.06 0.02 0.40 -0.51 4.44 4.29 3hweA1 PRO 17 HB2 -0.13 0.07 -0.07 -0.04 2.28 2.11 3hweA1 PRO 17 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 3hweA1 PRO 17 HG2 -0.14 -0.01 -0.02 -0.04 2.03 1.82 3hweA1 PRO 17 HG3 -0.03 0.03 -0.02 -0.04 2.03 1.96 3hweA1 PRO 17 HD2 0.02 0.06 0.05 -0.04 3.68 3.78 3hweA1 PRO 17 HD3 0.10 0.22 -0.25 -0.04 3.65 3.68 3hweA1 LEU 18 H -0.06 0.11 0.16 -0.55 8.37 8.03 3hweA1 LEU 18 HA -0.10 0.26 0.81 -0.75 4.35 4.57 3hweA1 LEU 18 HB2 -0.09 0.03 -0.05 -0.04 1.64 1.50 3hweA1 LEU 18 HB3 -0.06 -0.10 0.07 -0.04 1.64 1.52 3hweA1 LEU 18 HG -0.06 0.11 -0.38 -0.04 1.64 1.28 3hweA1 LEU 18 HD13 -0.16 0.06 -0.03 -0.04 0.93 0.76 3hweA1 LEU 18 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3hweA1 GLN 19 H -0.08 0.67 0.17 -0.55 8.47 8.68 3hweA1 GLN 19 HA -0.00 -0.02 0.44 -0.75 4.36 4.03 3hweA1 GLN 19 HB2 -0.03 -0.08 -0.33 -0.04 2.15 1.68 3hweA1 GLN 19 HB3 0.03 -0.03 0.01 -0.04 2.02 1.98 3hweA1 GLN 19 HG2 0.08 -0.10 -0.11 -0.04 2.40 2.23 3hweA1 GLN 19 HG3 0.20 0.12 -0.40 -0.04 2.39 2.26 3hweA1 GLN 19 HE21 0.08 -0.13 0.06 -0.04 6.97 6.94 3hweA1 GLN 19 HE22 0.13 0.70 -0.02 -0.04 7.69 8.45 3hweA1 GLN 20 H 0.03 0.07 0.22 -0.55 8.47 8.25 3hweA1 GLN 20 HA 0.04 0.04 0.42 -0.75 4.36 4.10 3hweA1 ASN 21 H 0.06 0.10 0.15 -0.55 8.53 8.29 3hweA1 ASN 21 HA 0.08 -0.01 0.35 -0.75 4.76 4.43 3hweA1 ASN 21 HB2 0.08 0.13 -0.01 -0.04 2.88 3.04 3hweA1 ASN 21 HB3 0.05 -0.02 0.07 -0.04 2.79 2.85 3hweA1 ASN 21 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 3hweA1 ASN 21 HD22 0.05 0.05 -0.14 -0.04 7.74 7.66 3hweA1 PHE 22 H 0.22 0.09 -0.04 -0.55 8.34 8.06 3hweA1 PHE 22 HA 0.20 0.13 0.31 -0.75 4.62 4.51 3hweA1 PHE 22 HB2 0.02 0.27 -0.17 -0.04 3.15 3.23 3hweA1 PHE 22 HB3 0.03 -0.13 -0.08 -0.04 3.06 2.84 3hweA1 PHE 22 HD2 0.06 0.01 -0.12 -0.04 7.28 7.19 3hweA1 PHE 22 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 3hweA1 PHE 22 HZ -0.15 0.06 -0.13 -0.04 7.32 7.06 3hweA1 GLN 23 H -0.12 0.25 0.10 -0.55 8.47 8.16 3hweA1 GLN 23 HA -0.17 0.13 0.78 -0.75 4.36 4.35 3hweA1 GLN 23 HB2 -0.69 0.03 0.18 -0.04 2.15 1.62 3hweA1 GLN 23 HB3 -0.28 -0.10 0.07 -0.04 2.02 1.67 3hweA1 GLN 23 HG2 -0.15 0.24 -0.00 -0.04 2.40 2.44 3hweA1 GLN 23 HG3 -0.27 -0.00 0.01 -0.04 2.39 2.08 3hweA1 GLN 23 HE21 -0.01 -0.04 -0.14 -0.04 6.97 6.74 3hweA1 GLN 23 HE22 -0.01 0.17 -0.17 -0.04 7.69 7.64 3hweA1 ASP 24 H -0.12 0.29 0.06 -0.55 8.40 8.09 3hweA1 ASP 24 HA -0.02 0.09 0.21 -0.75 4.63 4.14 3hweA1 ASP 24 HB2 0.20 0.05 -0.04 -0.04 2.71 2.88 3hweA1 ASP 24 HB3 0.42 0.03 0.04 -0.04 2.70 3.15 3hweA1 ASN 25 H 0.01 0.08 -0.11 -0.55 8.53 7.96 3hweA1 ASN 25 HA 0.11 0.08 0.44 -0.75 4.76 4.64 3hweA1 ASN 25 HB2 0.02 0.06 0.02 -0.04 2.88 2.94 3hweA1 ASN 25 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3hweA1 ASN 25 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 3hweA1 ASN 25 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 3hweA1 GLN 26 H -0.06 0.06 -0.32 -0.55 8.47 7.60 3hweA1 GLN 26 HA 0.01 0.10 0.45 -0.75 4.36 4.16 3hweA1 GLN 26 HB2 -0.48 0.08 0.07 -0.04 2.15 1.78 3hweA1 GLN 26 HB3 -0.23 0.01 0.01 -0.04 2.02 1.77 3hweA1 GLN 26 HG2 -0.12 0.03 -0.01 -0.04 2.40 2.26 3hweA1 GLN 26 HG3 -0.20 -0.10 -0.00 -0.04 2.39 2.05 3hweA1 GLN 26 HE21 -0.24 0.01 -0.00 -0.04 6.97 6.70 3hweA1 GLN 26 HE22 -0.25 -0.05 0.00 -0.04 7.69 7.36 3hweA1 PHE 27 H 0.32 0.22 -0.34 -0.55 8.34 7.98 3hweA1 PHE 27 HA 0.48 0.10 0.58 -0.75 4.62 5.04 3hweA1 PHE 27 HB2 0.20 -0.05 -0.02 -0.04 3.15 3.25 3hweA1 PHE 27 HB3 0.38 0.03 -0.04 -0.04 3.06 3.40 3hweA1 PHE 27 HD2 -0.11 -0.03 -0.10 -0.04 7.28 7.01 3hweA1 PHE 27 HE2 -0.78 -0.04 -0.09 -0.04 7.38 6.43 3hweA1 PHE 27 HZ -0.45 -0.04 -0.12 -0.04 7.32 6.67 3hweA1 GLN 28 H 0.27 0.18 -0.43 -0.55 8.47 7.94 3hweA1 GLN 28 HA 0.29 0.00 0.46 -0.75 4.36 4.36 3hweA1 GLN 28 HB2 0.12 0.14 0.12 -0.04 2.15 2.49 3hweA1 GLN 28 HB3 0.13 -0.04 0.14 -0.04 2.02 2.22 3hweA1 GLN 28 HG2 0.48 -0.12 -0.02 -0.04 2.40 2.69 3hweA1 GLN 28 HG3 0.30 0.11 0.15 -0.04 2.39 2.91 3hweA1 GLN 28 HE21 0.06 -0.05 0.05 -0.04 6.97 6.99 3hweA1 GLN 28 HE22 0.08 0.25 0.13 -0.04 7.69 8.12 3hweA1 GLY 29 H 0.09 0.59 0.39 -0.55 8.43 8.96 3hweA1 GLY 29 HA2 -0.07 -0.07 0.34 -0.51 4.01 3.69 3hweA1 GLY 29 HA3 -0.21 0.23 0.79 -0.51 4.01 4.31 3hweA1 LYS 30 H -0.24 0.10 0.17 -0.55 8.42 7.89 3hweA1 LYS 30 HA -0.15 0.08 0.61 -0.75 4.32 4.11 3hweA1 LYS 30 HB2 -0.17 -0.06 0.08 -0.04 1.87 1.67 3hweA1 LYS 30 HB3 -0.29 0.02 0.10 -0.04 1.79 1.58 3hweA1 LYS 30 HG2 -0.47 0.06 -0.20 -0.04 1.46 0.81 3hweA1 LYS 30 HG3 -0.22 -0.06 -0.10 -0.04 1.46 1.04 3hweA1 LYS 30 HD2 -0.50 -0.01 -0.08 -0.04 1.69 1.06 3hweA1 LYS 30 HD3 -0.56 0.09 -0.06 -0.04 1.68 1.11 3hweA1 LYS 30 HE2 -0.11 -0.05 -0.08 -0.04 2.99 2.71 3hweA1 LYS 30 HE3 -0.12 -0.08 -0.02 -0.04 2.99 2.73 3hweA1 TRP 31 H -0.08 0.48 0.33 -0.55 7.97 8.15 3hweA1 TRP 31 HA -0.24 0.23 0.75 -0.75 4.62 4.61 3hweA1 TRP 31 HB2 -0.72 0.01 0.10 -0.04 3.23 2.58 3hweA1 TRP 31 HB3 -0.54 -0.09 -0.09 -0.04 3.23 2.47 3hweA1 TRP 31 HD1 -0.39 0.04 -0.11 -0.04 7.22 6.72 3hweA1 TRP 31 HE1 -1.23 0.36 -0.08 -0.04 10.20 9.21 3hweA1 TRP 31 HE3 -0.02 -0.05 -0.53 -0.04 7.59 6.94 3hweA1 TRP 31 HZ2 -0.56 -0.01 -0.03 -0.04 7.44 6.80 3hweA1 TRP 31 HZ3 -0.00 -0.10 -0.67 -0.04 7.13 6.31 3hweA1 TRP 31 HH2 -0.13 -0.23 -0.30 -0.04 7.19 6.49 3hweA1 TYR 32 H 0.26 0.85 0.27 -0.55 8.29 9.13 3hweA1 TYR 32 HA 0.00 0.15 0.97 -0.75 4.56 4.94 3hweA1 TYR 32 HB2 0.07 0.20 0.03 -0.04 3.06 3.32 3hweA1 TYR 32 HB3 0.03 -0.01 -0.09 -0.04 2.98 2.86 3hweA1 TYR 32 HD2 -0.00 0.11 -0.29 -0.04 7.15 6.92 3hweA1 TYR 32 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.80 3hweA1 VAL 33 H -0.06 0.65 0.32 -0.55 8.24 8.60 3hweA1 VAL 33 HA 0.13 0.08 0.65 -0.75 4.13 4.24 3hweA1 VAL 33 HB -0.61 -0.08 0.24 -0.04 2.12 1.63 3hweA1 VAL 33 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.68 3hweA1 VAL 33 HG23 -0.51 0.01 -0.10 -0.04 0.95 0.31 3hweA1 VAL 34 H 0.08 0.51 0.39 -0.55 8.24 8.67 3hweA1 VAL 34 HA 0.08 0.19 0.69 -0.75 4.13 4.33 3hweA1 VAL 34 HB 0.09 0.02 0.08 -0.04 2.12 2.27 3hweA1 VAL 34 HG13 0.12 0.02 -0.09 -0.04 0.97 0.98 3hweA1 VAL 34 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.80 3hweA1 GLY 35 H -0.16 0.33 0.25 -0.55 8.43 8.31 3hweA1 GLY 35 HA2 -0.28 0.28 0.98 -0.51 4.01 4.48 3hweA1 GLY 35 HA3 -0.72 -0.07 0.37 -0.51 4.01 3.08 3hweA1 LEU 36 H -0.12 0.91 0.36 -0.55 8.37 8.97 3hweA1 LEU 36 HA 0.08 0.17 1.04 -0.75 4.35 4.88 3hweA1 LEU 36 HB2 0.02 -0.01 -0.24 -0.04 1.64 1.36 3hweA1 LEU 36 HB3 0.02 -0.05 0.03 -0.04 1.64 1.59 3hweA1 LEU 36 HG 0.08 -0.01 -0.02 -0.04 1.64 1.65 3hweA1 LEU 36 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.89 3hweA1 LEU 36 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 3hweA1 ALA 37 H 0.18 0.61 0.42 -0.55 8.40 9.07 3hweA1 ALA 37 HA -0.01 0.36 1.00 -0.75 4.34 4.95 3hweA1 ALA 37 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.27 3hweA1 GLY 38 H -0.08 0.62 0.38 -0.55 8.43 8.81 3hweA1 GLY 38 HA2 -0.54 0.06 0.48 -0.51 4.01 3.50 3hweA1 GLY 38 HA3 -0.28 0.05 0.75 -0.51 4.01 4.02 3hweA1 ASN 39 H -0.81 0.38 0.36 -0.55 8.53 7.91 3hweA1 ASN 39 HA -0.52 0.15 0.61 -0.75 4.76 4.24 3hweA1 ASN 39 HB2 -0.14 -0.15 0.26 -0.04 2.88 2.80 3hweA1 ASN 39 HB3 -0.27 0.14 0.17 -0.04 2.79 2.78 3hweA1 ASN 39 HD21 0.05 0.13 0.29 -0.04 7.03 7.47 3hweA1 ASN 39 HD22 0.10 0.47 0.09 -0.04 7.74 8.36 3hweA1 ALA 40 H -0.10 0.04 -0.04 -0.55 8.40 7.76 3hweA1 ALA 40 HA 0.09 0.23 0.83 -0.75 4.34 4.74 3hweA1 ALA 40 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 3hweA1 ILE 41 H 0.01 0.11 -0.39 -0.55 8.25 7.44 3hweA1 ILE 41 HA -0.03 0.07 0.63 -0.75 4.18 4.10 3hweA1 ILE 41 HB 0.00 0.13 0.06 -0.04 1.89 2.04 3hweA1 ILE 41 HG12 -0.07 -0.16 -0.19 -0.04 1.49 1.03 3hweA1 ILE 41 HG13 -0.04 0.02 -0.34 -0.04 1.21 0.81 3hweA1 ILE 41 HG23 -0.01 -0.00 -0.33 -0.04 0.93 0.55 3hweA1 ILE 41 HD13 -0.06 0.02 -0.18 -0.04 0.88 0.62 3hweA1 LEU 42 H -0.05 0.18 0.09 -0.55 8.37 8.05 3hweA1 LEU 42 HA -0.25 0.30 0.96 -0.75 4.35 4.61 3hweA1 LEU 42 HB2 -0.12 0.04 -0.33 -0.04 1.64 1.18 3hweA1 LEU 42 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 3hweA1 LEU 42 HG -0.13 0.06 -0.07 -0.04 1.64 1.46 3hweA1 LEU 42 HD13 -0.45 0.05 0.02 -0.04 0.93 0.51 3hweA1 LEU 42 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.70 3hweA1 ARG 43 H -0.12 0.62 0.23 -0.55 8.46 8.64 3hweA1 ARG 43 HA -0.02 -0.01 0.41 -0.75 4.34 3.95 3hweA1 GLU 44 H -0.01 0.16 0.08 -0.55 8.60 8.28 3hweA1 GLU 44 HA -0.02 0.12 0.84 -0.75 4.29 4.47 3hweA1 ASP 45 H -0.01 0.20 0.02 -0.55 8.40 8.07 3hweA1 ASP 45 HA 0.01 0.11 0.33 -0.75 4.63 4.32 3hweA1 ASP 45 HB2 0.00 -0.00 0.00 -0.04 2.71 2.67 3hweA1 ASP 45 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 3hweA1 LYS 46 H -0.01 0.00 -0.21 -0.55 8.42 7.65 3hweA1 LYS 46 HA -0.00 0.07 0.48 -0.75 4.32 4.11 3hweA1 ASP 47 H -0.01 0.05 -0.34 -0.55 8.40 7.56 3hweA1 ASP 47 HA -0.00 0.19 0.77 -0.75 4.63 4.84 3hweA1 ASP 47 HB2 -0.02 -0.04 -0.13 -0.04 2.71 2.49 3hweA1 ASP 47 HB3 -0.02 -0.04 0.12 -0.04 2.70 2.71 3hweA1 PRO 48 HA 0.01 0.02 0.47 -0.51 4.44 4.44 3hweA1 PRO 48 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 3hweA1 PRO 48 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 3hweA1 PRO 48 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 3hweA1 PRO 48 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 3hweA1 PRO 48 HD2 0.01 0.03 0.10 -0.04 3.68 3.78 3hweA1 PRO 48 HD3 0.01 0.28 -0.44 -0.04 3.65 3.46 3hweA1 GLN 49 H 0.03 0.05 0.15 -0.55 8.47 8.15 3hweA1 GLN 49 HA 0.02 0.04 0.44 -0.75 4.36 4.11 3hweA1 GLN 49 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 3hweA1 GLN 49 HB3 0.05 -0.07 0.06 -0.04 2.02 2.02 3hweA1 GLN 49 HG2 0.09 -0.04 -0.11 -0.04 2.40 2.29 3hweA1 GLN 49 HG3 0.11 0.16 -0.36 -0.04 2.39 2.26 3hweA1 GLN 49 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 3hweA1 GLN 49 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 3hweA1 LYS 50 H 0.05 0.09 0.23 -0.55 8.42 8.24 3hweA1 LYS 50 HA 0.09 0.14 0.77 -0.75 4.32 4.56 3hweA1 LYS 50 HB2 0.09 -0.03 0.18 -0.04 1.87 2.07 3hweA1 LYS 50 HB3 0.15 0.04 0.11 -0.04 1.79 2.06 3hweA1 LYS 50 HG2 0.10 0.02 0.07 -0.04 1.46 1.61 3hweA1 LYS 50 HG3 0.06 0.09 0.08 -0.04 1.46 1.64 3hweA1 LYS 50 HD2 0.06 0.08 0.10 -0.04 1.69 1.89 3hweA1 LYS 50 HD3 0.28 -0.08 0.06 -0.04 1.68 1.90 3hweA1 MET 51 H 0.11 0.50 0.12 -0.55 8.47 8.64 3hweA1 MET 51 HA 0.13 0.11 0.40 -0.75 4.52 4.40 3hweA1 MET 51 HB2 0.08 0.11 -0.38 -0.04 2.15 1.92 3hweA1 MET 51 HB3 0.09 -0.18 0.02 -0.04 2.03 1.92 3hweA1 MET 51 HG2 0.16 -0.03 -0.16 -0.04 2.63 2.56 3hweA1 MET 51 HG3 0.07 0.22 0.02 -0.04 2.56 2.82 3hweA1 MET 51 HE3 0.03 0.08 0.00 -0.04 2.10 2.17 3hweA1 TYR 52 H -0.03 0.24 0.27 -0.55 8.29 8.23 3hweA1 TYR 52 HA 0.09 0.13 0.69 -0.75 4.56 4.71 3hweA1 TYR 52 HB2 0.04 0.17 0.20 -0.04 3.06 3.42 3hweA1 TYR 52 HB3 0.04 0.02 -0.06 -0.04 2.98 2.94 3hweA1 TYR 52 HD2 0.04 0.11 -0.13 -0.04 7.15 7.14 3hweA1 TYR 52 HE2 0.04 -0.01 -0.13 -0.04 6.85 6.72 3hweA1 ALA 53 H 0.22 0.55 0.37 -0.55 8.40 9.00 3hweA1 ALA 53 HA -0.09 0.26 1.17 -0.75 4.34 4.92 3hweA1 ALA 53 HB3 -0.13 -0.00 0.01 -0.04 1.41 1.25 3hweA1 THR 54 H -0.07 0.68 0.37 -0.55 8.28 8.71 3hweA1 THR 54 HA 0.04 0.26 1.06 -0.75 4.39 5.01 3hweA1 THR 54 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 3hweA1 THR 54 HG23 -0.10 -0.01 -0.32 -0.04 1.22 0.75 3hweA1 ILE 55 H -0.05 0.83 0.33 -0.55 8.25 8.82 3hweA1 ILE 55 HA 0.02 0.28 0.84 -0.75 4.18 4.56 3hweA1 ILE 55 HB -0.03 0.01 0.18 -0.04 1.89 2.01 3hweA1 ILE 55 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.32 3hweA1 ILE 55 HG13 -0.07 -0.02 -0.14 -0.04 1.21 0.94 3hweA1 ILE 55 HG23 -0.01 -0.02 -0.28 -0.04 0.93 0.58 3hweA1 ILE 55 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 3hweA1 TYR 56 H 0.25 0.67 0.25 -0.55 8.29 8.91 3hweA1 TYR 56 HA -0.05 0.11 0.79 -0.75 4.56 4.66 3hweA1 TYR 56 HB2 0.01 0.20 0.15 -0.04 3.06 3.39 3hweA1 TYR 56 HB3 -0.47 -0.08 -0.14 -0.04 2.98 2.25 3hweA1 TYR 56 HD2 -0.45 0.06 -0.16 -0.04 7.15 6.56 3hweA1 TYR 56 HE2 0.08 -0.02 -0.17 -0.04 6.85 6.70 3hweA1 GLU 57 H 0.20 0.29 0.09 -0.55 8.60 8.62 3hweA1 GLU 57 HA 0.23 0.11 0.87 -0.75 4.29 4.75 3hweA1 GLU 57 HB2 0.08 0.07 0.01 -0.04 2.09 2.21 3hweA1 GLU 57 HB3 0.07 0.03 -0.06 -0.04 1.99 1.98 3hweA1 LEU 58 H 0.22 0.14 0.09 -0.55 8.37 8.27 3hweA1 LEU 58 HA -0.00 0.22 0.48 -0.75 4.35 4.30 3hweA1 LEU 58 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 3hweA1 LEU 58 HB3 -0.01 0.10 -0.04 -0.04 1.64 1.65 3hweA1 LEU 58 HG -0.13 0.01 -0.16 -0.04 1.64 1.32 3hweA1 LEU 58 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 3hweA1 LEU 58 HD23 -0.34 -0.02 -0.28 -0.04 0.89 0.21 3hweA1 LYS 59 H 0.01 0.30 0.21 -0.55 8.42 8.39 3hweA1 LYS 59 HA 0.02 0.23 0.78 -0.75 4.32 4.59 3hweA1 LYS 59 HB2 0.02 -0.18 0.04 -0.04 1.87 1.70 3hweA1 LYS 59 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 3hweA1 LYS 59 HG2 0.04 0.11 -0.24 -0.04 1.46 1.33 3hweA1 LYS 59 HG3 0.04 0.27 -0.09 -0.04 1.46 1.63 3hweA1 LYS 59 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 3hweA1 LYS 59 HD3 0.02 0.03 -0.18 -0.04 1.68 1.51 3hweA1 LYS 59 HE2 0.03 -0.03 -0.13 -0.04 2.99 2.82 3hweA1 LYS 59 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 3hweA1 GLU 60 H 0.01 0.17 0.14 -0.55 8.60 8.38 3hweA1 GLU 60 HA 0.01 0.12 0.44 -0.75 4.29 4.11 3hweA1 ASP 61 H 0.02 0.03 -0.17 -0.55 8.40 7.73 3hweA1 ASP 61 HA 0.02 0.19 0.45 -0.75 4.63 4.53 3hweA1 ASP 61 HB2 0.03 0.07 0.14 -0.04 2.71 2.90 3hweA1 ASP 61 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 3hweA1 LYS 62 H 0.01 0.44 -0.69 -0.55 8.42 7.63 3hweA1 LYS 62 HA -0.02 0.04 0.26 -0.75 4.32 3.85 3hweA1 LYS 62 HB2 0.03 0.18 -0.12 -0.04 1.87 1.92 3hweA1 LYS 62 HB3 0.02 -0.07 0.17 -0.04 1.79 1.86 3hweA1 LYS 62 HG2 0.01 0.13 -0.14 -0.04 1.46 1.42 3hweA1 LYS 62 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 3hweA1 LYS 62 HD2 0.01 -0.09 0.01 -0.04 1.69 1.58 3hweA1 LYS 62 HD3 -0.00 0.05 0.02 -0.04 1.68 1.71 3hweA1 LYS 62 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 3hweA1 LYS 62 HE3 0.01 0.10 0.02 -0.04 2.99 3.08 3hweA1 SER 63 H 0.03 -0.09 -0.43 -0.55 8.46 7.41 3hweA1 SER 63 HA 0.11 0.24 0.88 -0.75 4.49 4.97 3hweA1 SER 63 HB2 0.06 -0.14 -0.03 -0.04 3.95 3.80 3hweA1 SER 63 HB3 0.10 0.08 -0.10 -0.04 3.93 3.96 3hweA1 TYR 64 H 0.23 0.61 0.25 -0.55 8.29 8.83 3hweA1 TYR 64 HA 0.10 0.18 0.63 -0.75 4.56 4.72 3hweA1 TYR 64 HB2 0.09 -0.00 0.13 -0.04 3.06 3.24 3hweA1 TYR 64 HB3 0.02 -0.00 -0.18 -0.04 2.98 2.77 3hweA1 TYR 64 HD2 -0.05 -0.05 -0.28 -0.04 7.15 6.73 3hweA1 TYR 64 HE2 0.33 -0.01 -0.20 -0.04 6.85 6.93 3hweA1 ASN 65 H 0.15 0.74 0.21 -0.55 8.53 9.09 3hweA1 ASN 65 HA -0.05 0.12 0.87 -0.75 4.76 4.94 3hweA1 ASN 65 HB2 0.01 -0.02 0.05 -0.04 2.88 2.89 3hweA1 ASN 65 HB3 -0.00 -0.00 0.19 -0.04 2.79 2.93 3hweA1 VAL 66 H -0.29 0.58 0.23 -0.55 8.24 8.21 3hweA1 VAL 66 HA -0.44 0.30 0.74 -0.75 4.13 3.98 3hweA1 VAL 66 HB -0.77 0.01 0.04 -0.04 2.12 1.36 3hweA1 VAL 66 HG13 -0.73 -0.00 -0.27 -0.04 0.97 -0.07 3hweA1 VAL 66 HG23 -1.26 -0.03 -0.16 -0.04 0.95 -0.54 3hweA1 THR 67 H -0.20 0.65 0.34 -0.55 8.28 8.53 3hweA1 THR 67 HA -0.07 0.27 1.03 -0.75 4.39 4.86 3hweA1 THR 67 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 3hweA1 THR 67 HG23 0.10 -0.00 -0.24 -0.04 1.22 1.03 3hweA1 SER 68 H 0.10 0.75 0.31 -0.55 8.46 9.07 3hweA1 SER 68 HA 0.13 0.30 1.18 -0.75 4.49 5.34 3hweA1 SER 68 HB2 0.32 0.01 0.16 -0.04 3.95 4.39 3hweA1 SER 68 HB3 0.15 -0.02 -0.04 -0.04 3.93 3.99 3hweA1 VAL 69 H 0.12 0.76 0.37 -0.55 8.24 8.95 3hweA1 VAL 69 HA -0.16 0.33 1.03 -0.75 4.13 4.57 3hweA1 VAL 69 HB 0.07 -0.01 -0.09 -0.04 2.12 2.05 3hweA1 VAL 69 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 3hweA1 VAL 69 HG23 -0.29 0.00 -0.21 -0.04 0.95 0.41 3hweA1 LEU 70 H -0.13 0.54 0.31 -0.55 8.37 8.54 3hweA1 LEU 70 HA 0.10 0.18 0.90 -0.75 4.35 4.78 3hweA1 LEU 70 HB2 -0.08 0.01 -0.14 -0.04 1.64 1.38 3hweA1 LEU 70 HB3 -0.05 0.08 0.02 -0.04 1.64 1.66 3hweA1 LEU 70 HG -0.10 -0.07 -0.42 -0.04 1.64 1.01 3hweA1 LEU 70 HD13 -0.10 0.04 -0.06 -0.04 0.93 0.77 3hweA1 LEU 70 HD23 -0.54 0.01 -0.13 -0.04 0.89 0.19 3hweA1 PHE 71 H 0.18 0.28 0.13 -0.55 8.34 8.38 3hweA1 PHE 71 HA -0.04 0.24 0.74 -0.75 4.62 4.81 3hweA1 PHE 71 HB2 0.00 0.05 -0.05 -0.04 3.15 3.11 3hweA1 PHE 71 HB3 0.01 0.06 0.18 -0.04 3.06 3.27 3hweA1 PHE 71 HD2 -0.00 0.11 -0.15 -0.04 7.28 7.20 3hweA1 PHE 71 HE2 0.00 0.05 -0.20 -0.04 7.38 7.19 3hweA1 PHE 71 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 3hweA1 ARG 72 H -0.11 0.76 0.31 -0.55 8.46 8.87 3hweA1 ARG 72 HA -0.30 0.10 0.82 -0.75 4.34 4.21 3hweA1 LYS 73 H -0.24 0.20 0.13 -0.55 8.42 7.97 3hweA1 LYS 73 HA -0.14 0.06 0.33 -0.75 4.32 3.82 3hweA1 LYS 74 H -0.47 0.05 -0.21 -0.55 8.42 7.24 3hweA1 LYS 74 HA -0.13 0.00 0.20 -0.75 4.32 3.63 3hweA1 LYS 74 HB2 -0.01 0.00 -0.06 -0.04 1.87 1.76 3hweA1 LYS 74 HB3 0.07 0.00 0.19 -0.04 1.79 2.01 3hweA1 LYS 74 HG2 0.03 0.00 0.00 -0.04 1.46 1.45 3hweA1 LYS 74 HG3 -0.07 0.00 -0.17 -0.04 1.46 1.18 3hweA1 LYS 74 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 3hweA1 LYS 74 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3hweA1 LYS 74 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 3hweA1 LYS 74 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 3hweA1 LYS 75 H -0.11 0.35 -0.52 -0.55 8.42 7.60 3hweA1 LYS 75 HA 0.16 0.13 0.73 -0.75 4.32 4.58 3hweA1 LYS 75 HB2 0.01 0.11 -0.06 -0.04 1.87 1.89 3hweA1 LYS 75 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 3hweA1 LYS 75 HG2 0.06 0.06 -0.01 -0.04 1.46 1.52 3hweA1 LYS 75 HG3 0.02 0.13 -0.28 -0.04 1.46 1.28 3hweA1 LYS 75 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 3hweA1 LYS 75 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 3hweA1 LYS 75 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 3hweA1 LYS 75 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 3hweA1 CYS 76 H 0.10 0.16 0.14 -0.55 8.50 8.36 3hweA1 CYS 76 HA 0.02 0.25 0.90 -0.75 4.58 4.99 3hweA1 CYS 76 HB2 0.07 -0.00 0.12 -0.04 2.97 3.11 3hweA1 CYS 76 HB3 -0.29 0.06 -0.03 -0.04 2.97 2.67 3hweA1 ASP 77 H -0.14 0.72 0.36 -0.55 8.40 8.79 3hweA1 ASP 77 HA -0.01 0.14 0.91 -0.75 4.63 4.93 3hweA1 ASP 77 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.67 3hweA1 ASP 77 HB3 0.01 0.01 -0.05 -0.04 2.70 2.63 3hweA1 TYR 78 H 0.20 0.18 0.10 -0.55 8.29 8.22 3hweA1 TYR 78 HA 0.09 0.39 1.00 -0.75 4.56 5.28 3hweA1 TYR 78 HB2 0.03 -0.03 0.16 -0.04 3.06 3.18 3hweA1 TYR 78 HB3 0.02 0.02 -0.03 -0.04 2.98 2.95 3hweA1 TYR 78 HD2 0.03 0.04 -0.09 -0.04 7.15 7.08 3hweA1 TYR 78 HE2 0.03 0.03 -0.08 -0.04 6.85 6.78 3hweA1 TRP 79 H 0.26 0.57 0.23 -0.55 7.97 8.48 3hweA1 TRP 79 HA 0.02 0.08 0.72 -0.75 4.62 4.69 3hweA1 TRP 79 HB2 -0.04 -0.01 -0.01 -0.04 3.23 3.12 3hweA1 TRP 79 HB3 -0.04 -0.04 0.17 -0.04 3.23 3.28 3hweA1 TRP 79 HD1 -0.05 -0.05 -0.13 -0.04 7.22 6.94 3hweA1 TRP 79 HE1 -0.07 -0.02 -0.16 -0.04 10.20 9.90 3hweA1 TRP 79 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.53 3hweA1 TRP 79 HZ2 -0.13 -0.02 -0.09 -0.04 7.44 7.17 3hweA1 TRP 79 HZ3 0.07 -0.00 -0.01 -0.04 7.13 7.14 3hweA1 TRP 79 HH2 0.25 0.01 -0.03 -0.04 7.19 7.38 3hweA1 ILE 80 H -0.42 0.20 0.20 -0.55 8.25 7.68 3hweA1 ILE 80 HA -0.24 0.33 1.03 -0.75 4.18 4.53 3hweA1 ILE 80 HB -0.21 -0.03 0.08 -0.04 1.89 1.69 3hweA1 ILE 80 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.59 3hweA1 ARG 81 H -0.31 0.78 0.36 -0.55 8.46 8.74 3hweA1 ARG 81 HA -0.20 0.08 0.44 -0.75 4.34 3.91 3hweA1 ARG 81 HB2 -0.11 -0.02 0.12 -0.04 1.90 1.85 3hweA1 ARG 81 HB3 -0.40 0.12 -0.12 -0.04 1.80 1.36 3hweA1 ARG 81 HG2 -0.31 -0.05 -0.34 -0.04 1.67 0.93 3hweA1 ARG 81 HG3 -0.08 -0.01 -0.17 -0.04 1.67 1.37 3hweA1 ARG 81 HD2 -0.52 -0.01 -0.39 -0.04 3.22 2.25 3hweA1 ARG 81 HD3 -0.35 0.17 -0.05 -0.04 3.22 2.95 3hweA1 THR 82 H -0.03 0.24 0.18 -0.55 8.28 8.12 3hweA1 THR 82 HA -0.06 0.27 1.01 -0.75 4.39 4.86 3hweA1 THR 82 HB 0.05 -0.08 0.12 -0.04 4.32 4.36 3hweA1 THR 82 HG23 0.09 0.02 -0.23 -0.04 1.22 1.06 3hweA1 PHE 83 H 0.12 0.43 0.23 -0.55 8.34 8.57 3hweA1 PHE 83 HA 0.13 0.25 0.95 -0.75 4.62 5.20 3hweA1 PHE 83 HB2 0.08 -0.07 0.11 -0.04 3.15 3.22 3hweA1 PHE 83 HB3 -0.05 0.02 -0.10 -0.04 3.06 2.88 3hweA1 PHE 83 HD2 0.05 0.07 -0.28 -0.04 7.28 7.08 3hweA1 PHE 83 HE2 0.25 0.01 -0.21 -0.04 7.38 7.40 3hweA1 PHE 83 HZ 0.41 0.02 -0.19 -0.04 7.32 7.51 3hweA1 VAL 84 H 0.30 0.82 0.27 -0.55 8.24 9.08 3hweA1 VAL 84 HA 0.24 0.11 0.80 -0.75 4.13 4.53 3hweA1 VAL 84 HB 0.16 -0.01 -0.01 -0.04 2.12 2.21 3hweA1 VAL 84 HG13 0.10 0.05 -0.05 -0.04 0.97 1.03 3hweA1 VAL 84 HG23 0.13 -0.02 -0.13 -0.04 0.95 0.90 3hweA1 PRO 85 HA -0.14 0.05 0.53 -0.51 4.44 4.36 3hweA1 PRO 85 HB2 0.03 0.03 0.09 -0.04 2.28 2.38 3hweA1 PRO 85 HB3 -0.04 0.00 0.09 -0.04 2.02 2.03 3hweA1 PRO 85 HG2 0.10 0.07 0.08 -0.04 2.03 2.23 3hweA1 PRO 85 HG3 0.24 0.06 0.15 -0.04 2.03 2.43 3hweA1 PRO 85 HD2 0.14 0.06 0.21 -0.04 3.68 4.04 3hweA1 PRO 85 HD3 0.25 0.13 0.36 -0.04 3.65 4.35 3hweA1 GLY 86 H -0.29 0.74 0.38 -0.55 8.43 8.70 3hweA1 GLY 86 HA2 -0.02 0.13 0.54 -0.51 4.01 4.15 3hweA1 GLY 86 HA3 -0.08 -0.08 0.20 -0.51 4.01 3.54 3hweA1 SER 87 H -0.06 0.10 0.09 -0.55 8.46 8.05 3hweA1 SER 87 HA -0.04 0.06 0.27 -0.75 4.49 4.03 3hweA1 SER 87 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 3hweA1 SER 87 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.96 3hweA1 GLN 88 H -0.12 0.09 -0.14 -0.55 8.47 7.76 3hweA1 GLN 88 HA -0.07 0.20 0.73 -0.75 4.36 4.47 3hweA1 GLN 88 HB2 -0.07 0.08 0.07 -0.04 2.15 2.19 3hweA1 GLN 88 HB3 -0.05 0.04 -0.04 -0.04 2.02 1.93 3hweA1 GLN 88 HG2 -0.08 -0.15 -0.09 -0.04 2.40 2.04 3hweA1 GLN 88 HG3 -0.11 0.04 -0.14 -0.04 2.39 2.14 3hweA1 GLN 88 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 3hweA1 GLN 88 HE22 -0.07 -0.03 -0.07 -0.04 7.69 7.48 3hweA1 PRO 89 HA -0.15 0.03 0.52 -0.51 4.44 4.33 3hweA1 PRO 89 HB2 0.09 -0.05 0.10 -0.04 2.28 2.39 3hweA1 PRO 89 HB3 0.13 0.05 0.14 -0.04 2.02 2.30 3hweA1 PRO 89 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 3hweA1 PRO 89 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 3hweA1 PRO 89 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 3hweA1 PRO 89 HD3 -0.03 0.17 0.24 -0.04 3.65 3.99 3hweA1 GLY 90 H -0.52 0.13 0.17 -0.55 8.43 7.67 3hweA1 GLY 90 HA2 -1.49 -0.04 0.32 -0.51 4.01 2.30 3hweA1 GLY 90 HA3 -0.55 0.24 0.76 -0.51 4.01 3.94 3hweA1 GLU 91 H -0.62 0.33 0.04 -0.55 8.60 7.81 3hweA1 GLU 91 HA -0.22 0.30 1.00 -0.75 4.29 4.61 3hweA1 GLU 91 HB2 -0.20 0.02 -0.12 -0.04 2.09 1.74 3hweA1 GLU 91 HB3 -0.23 -0.08 0.11 -0.04 1.99 1.74 3hweA1 GLU 91 HG2 -0.10 -0.04 0.04 -0.04 2.34 2.21 3hweA1 GLU 91 HG3 -0.10 0.17 0.17 -0.04 2.34 2.55 3hweA1 PHE 92 H 0.01 0.63 0.38 -0.55 8.34 8.80 3hweA1 PHE 92 HA 0.01 0.15 1.02 -0.75 4.62 5.04 3hweA1 PHE 92 HB2 -0.19 -0.07 -0.10 -0.04 3.15 2.75 3hweA1 PHE 92 HB3 0.07 0.06 -0.10 -0.04 3.06 3.05 3hweA1 PHE 92 HD2 0.02 0.03 -0.52 -0.04 7.28 6.77 3hweA1 PHE 92 HE2 -0.11 0.05 -0.18 -0.04 7.38 7.09 3hweA1 PHE 92 HZ 0.37 -0.03 -0.12 -0.04 7.32 7.50 3hweA1 THR 93 H 0.22 0.84 0.33 -0.55 8.28 9.11 3hweA1 THR 93 HA 0.17 0.24 0.78 -0.75 4.39 4.82 3hweA1 THR 93 HB 0.09 -0.02 0.09 -0.04 4.32 4.44 3hweA1 THR 93 HG23 0.11 0.02 -0.13 -0.04 1.22 1.19 3hweA1 LEU 94 H 0.18 0.20 0.15 -0.55 8.37 8.36 3hweA1 LEU 94 HA 0.17 0.21 0.63 -0.75 4.35 4.60 3hweA1 LEU 94 HB2 -0.40 -0.03 0.01 -0.04 1.64 1.18 3hweA1 LEU 94 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3hweA1 LEU 94 HG 0.02 0.20 -0.17 -0.04 1.64 1.65 3hweA1 LEU 94 HD13 -0.17 0.03 -0.05 -0.04 0.93 0.70 3hweA1 LEU 94 HD23 -0.46 -0.01 -0.10 -0.04 0.89 0.28 3hweA1 GLY 95 H 0.14 0.68 0.34 -0.55 8.43 9.05 3hweA1 GLY 95 HA2 0.09 0.08 0.78 -0.51 4.01 4.45 3hweA1 GLY 95 HA3 0.09 0.01 0.30 -0.51 4.01 3.90 3hweA1 ASN 96 H 0.05 0.14 0.14 -0.55 8.53 8.32 3hweA1 ASN 96 HA 0.03 -0.01 0.36 -0.75 4.76 4.38 3hweA1 ASN 96 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.78 3hweA1 ASN 96 HB3 -0.01 0.18 0.18 -0.04 2.79 3.10 3hweA1 ASN 96 HD21 -0.08 0.03 0.02 -0.04 7.03 6.95 3hweA1 ASN 96 HD22 -0.07 0.03 0.02 -0.04 7.74 7.67 3hweA1 ILE 97 H 0.10 0.14 -0.16 -0.55 8.25 7.78 3hweA1 ILE 97 HA 0.30 0.13 0.35 -0.75 4.18 4.21 3hweA1 ILE 97 HB 0.12 0.07 -0.02 -0.04 1.89 2.01 3hweA1 ILE 97 HG12 0.15 0.19 -0.11 -0.04 1.49 1.67 3hweA1 ILE 97 HG13 0.15 -0.03 -0.05 -0.04 1.21 1.25 3hweA1 ILE 97 HG23 0.09 -0.00 -0.12 -0.04 0.93 0.86 3hweA1 ILE 97 HD13 0.13 -0.02 -0.27 -0.04 0.88 0.68 3hweA1 LYS 98 H 0.05 -0.04 -0.30 -0.55 8.42 7.58 3hweA1 LYS 98 HA 0.05 0.13 0.32 -0.75 4.32 4.06 3hweA1 SER 99 H -0.09 0.28 -0.44 -0.55 8.46 7.67 3hweA1 SER 99 HA -0.13 0.06 0.44 -0.75 4.49 4.11 3hweA1 SER 99 HB2 -0.35 -0.02 0.13 -0.04 3.95 3.67 3hweA1 SER 99 HB3 -0.20 -0.10 0.07 -0.04 3.93 3.66 3hweA1 TYR 100 H 0.06 0.44 -0.48 -0.55 8.29 7.76 3hweA1 TYR 100 HA 0.07 0.18 0.90 -0.75 4.56 4.96 3hweA1 TYR 100 HB2 0.07 0.04 0.18 -0.04 3.06 3.31 3hweA1 TYR 100 HB3 0.11 -0.01 0.04 -0.04 2.98 3.07 3hweA1 TYR 100 HD2 0.12 0.01 0.01 -0.04 7.15 7.24 3hweA1 TYR 100 HE2 -0.08 0.03 -0.05 -0.04 6.85 6.71 3hweA1 PRO 101 HA 0.07 0.04 0.42 -0.51 4.44 4.46 3hweA1 PRO 101 HB2 0.06 0.00 0.05 -0.04 2.28 2.35 3hweA1 PRO 101 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 3hweA1 PRO 101 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 3hweA1 PRO 101 HG3 0.03 0.06 0.03 -0.04 2.03 2.10 3hweA1 PRO 101 HD2 0.11 0.06 0.19 -0.04 3.68 4.00 3hweA1 PRO 101 HD3 0.03 0.40 0.03 -0.04 3.65 4.08 3hweA1 GLY 102 H 0.07 0.16 0.16 -0.55 8.43 8.28 3hweA1 GLY 102 HA2 0.07 -0.01 0.40 -0.51 4.01 3.95 3hweA1 GLY 102 HA3 0.08 0.13 0.64 -0.51 4.01 4.34 3hweA1 LEU 103 H 0.13 0.46 -0.42 -0.55 8.37 7.99 3hweA1 LEU 103 HA 0.13 0.06 0.65 -0.75 4.35 4.43 3hweA1 LEU 103 HB2 0.17 -0.01 0.00 -0.04 1.64 1.76 3hweA1 LEU 103 HB3 0.19 0.20 0.19 -0.04 1.64 2.18 3hweA1 LEU 103 HG 0.17 -0.08 -0.14 -0.04 1.64 1.55 3hweA1 LEU 103 HD13 0.19 0.03 -0.05 -0.04 0.93 1.07 3hweA1 LEU 103 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 3hweA1 THR 104 H 0.10 0.52 0.47 -0.55 8.28 8.83 3hweA1 THR 104 HA 0.08 0.19 0.93 -0.75 4.39 4.84 3hweA1 THR 104 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 3hweA1 THR 104 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 3hweA1 SER 105 H 0.12 0.31 0.31 -0.55 8.46 8.65 3hweA1 SER 105 HA 0.11 0.12 0.67 -0.75 4.49 4.64 3hweA1 SER 105 HB2 0.06 0.10 -0.15 -0.04 3.95 3.92 3hweA1 SER 105 HB3 0.07 -0.10 0.03 -0.04 3.93 3.89 3hweA1 TYR 106 H 0.16 0.25 0.20 -0.55 8.29 8.35 3hweA1 TYR 106 HA 0.06 0.25 0.87 -0.75 4.56 4.98 3hweA1 TYR 106 HB2 0.06 0.04 -0.24 -0.04 3.06 2.88 3hweA1 TYR 106 HB3 0.07 -0.18 0.10 -0.04 2.98 2.93 3hweA1 TYR 106 HD2 0.02 -0.02 -0.22 -0.04 7.15 6.88 3hweA1 TYR 106 HE2 0.04 -0.00 -0.18 -0.04 6.85 6.66 3hweA1 LEU 107 H -0.30 0.56 0.34 -0.55 8.37 8.42 3hweA1 LEU 107 HA 0.05 0.26 1.11 -0.75 4.35 5.02 3hweA1 LEU 107 HB2 0.02 -0.05 -0.04 -0.04 1.64 1.53 3hweA1 LEU 107 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 3hweA1 LEU 107 HG 0.03 0.04 -0.26 -0.04 1.64 1.41 3hweA1 LEU 107 HD13 0.00 0.03 0.13 -0.04 0.93 1.05 3hweA1 LEU 107 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 3hweA1 VAL 108 H -0.00 0.61 0.36 -0.55 8.24 8.65 3hweA1 VAL 108 HA -0.29 0.30 1.03 -0.75 4.13 4.42 3hweA1 VAL 108 HB -0.04 -0.12 0.01 -0.04 2.12 1.92 3hweA1 VAL 108 HG13 -0.46 0.01 -0.11 -0.04 0.97 0.36 3hweA1 VAL 108 HG23 -0.51 0.00 -0.26 -0.04 0.95 0.14 3hweA1 ARG 109 H -0.23 0.62 0.31 -0.55 8.46 8.60 3hweA1 ARG 109 HA -0.12 0.21 0.83 -0.75 4.34 4.50 3hweA1 ARG 109 HB2 -0.00 -0.02 -0.12 -0.04 1.90 1.71 3hweA1 ARG 109 HB3 0.07 -0.02 0.09 -0.04 1.80 1.89 3hweA1 ARG 109 HG2 -0.09 0.17 -0.22 -0.04 1.67 1.49 3hweA1 ARG 109 HG3 -0.13 0.03 -0.08 -0.04 1.67 1.45 3hweA1 ARG 109 HD2 -0.11 -0.05 -0.09 -0.04 3.22 2.93 3hweA1 ARG 109 HD3 -0.08 -0.08 -0.04 -0.04 3.22 2.99 3hweA1 VAL 110 H -0.24 0.81 0.31 -0.55 8.24 8.57 3hweA1 VAL 110 HA -0.21 -0.00 0.72 -0.75 4.13 3.88 3hweA1 VAL 110 HB -0.43 -0.01 0.26 -0.04 2.12 1.90 3hweA1 VAL 110 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 3hweA1 VAL 110 HG23 -0.59 0.02 0.00 -0.04 0.95 0.35 3hweA1 VAL 111 H -0.10 0.37 0.50 -0.55 8.24 8.46 3hweA1 VAL 111 HA -0.11 0.36 0.34 -0.75 4.13 3.97 3hweA1 VAL 111 HB -0.14 -0.03 0.09 -0.04 2.12 2.00 3hweA1 VAL 111 HG13 -0.45 -0.02 -0.17 -0.04 0.97 0.30 3hweA1 VAL 111 HG23 0.07 0.03 -0.03 -0.04 0.95 0.98 3hweA1 SER 112 H -0.09 0.41 0.25 -0.55 8.46 8.49 3hweA1 SER 112 HA -0.04 0.10 0.47 -0.75 4.49 4.26 3hweA1 SER 112 HB2 0.00 -0.04 0.00 -0.04 3.95 3.87 3hweA1 SER 112 HB3 -0.08 0.18 -0.11 -0.04 3.93 3.88 3hweA1 THR 113 H -0.05 0.32 0.15 -0.55 8.28 8.15 3hweA1 THR 113 HA -0.06 0.10 0.52 -0.75 4.39 4.19 3hweA1 THR 113 HB -0.00 0.11 0.11 -0.04 4.32 4.50 3hweA1 THR 113 HG23 -0.35 0.00 -0.12 -0.04 1.22 0.71 3hweA1 ASN 114 H -0.39 0.27 0.19 -0.55 8.53 8.06 3hweA1 ASN 114 HA 0.03 0.27 0.89 -0.75 4.76 5.19 3hweA1 ASN 114 HB2 0.02 0.06 0.22 -0.04 2.88 3.14 3hweA1 ASN 114 HB3 -0.12 0.02 0.09 -0.04 2.79 2.74 3hweA1 ASN 114 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 3hweA1 ASN 114 HD22 0.06 0.08 0.05 -0.04 7.74 7.88 3hweA1 TYR 115 H -0.11 0.15 -0.05 -0.55 8.29 7.72 3hweA1 TYR 115 HA 0.38 0.10 0.31 -0.75 4.56 4.60 3hweA1 TYR 115 HB2 0.06 0.12 -0.08 -0.04 3.06 3.11 3hweA1 TYR 115 HB3 0.09 0.19 -0.06 -0.04 2.98 3.16 3hweA1 TYR 115 HD2 0.16 0.07 -0.40 -0.04 7.15 6.93 3hweA1 TYR 115 HE2 -0.07 0.04 -0.04 -0.04 6.85 6.75 3hweA1 ASN 116 H 0.11 0.52 0.06 -0.55 8.53 8.67 3hweA1 ASN 116 HA -0.08 0.30 0.75 -0.75 4.76 4.97 3hweA1 ASN 116 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.97 3hweA1 ASN 116 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 3hweA1 ASN 116 HD21 0.05 -0.03 0.07 -0.04 7.03 7.07 3hweA1 ASN 116 HD22 0.03 -0.00 0.07 -0.04 7.74 7.79 3hweA1 GLN 117 H 0.05 -0.09 -0.25 -0.55 8.47 7.63 3hweA1 GLN 117 HA 0.06 0.21 0.96 -0.75 4.36 4.84 3hweA1 GLN 117 HB2 0.11 -0.09 0.09 -0.04 2.15 2.22 3hweA1 GLN 117 HB3 0.21 -0.02 0.03 -0.04 2.02 2.19 3hweA1 GLN 117 HG2 0.07 0.03 -0.01 -0.04 2.40 2.45 3hweA1 GLN 117 HG3 0.04 0.06 -0.55 -0.04 2.39 1.90 3hweA1 GLN 117 HE21 0.07 0.00 -0.01 -0.04 6.97 6.99 3hweA1 GLN 117 HE22 0.05 0.04 -0.06 -0.04 7.69 7.67 3hweA1 HIS 118 H -0.14 -0.03 0.13 -0.55 8.41 7.83 3hweA1 HIS 118 HA 0.37 0.44 1.07 -0.75 4.63 5.76 3hweA1 HIS 118 HB2 0.10 0.09 0.08 -0.04 3.26 3.48 3hweA1 HIS 118 HB3 0.13 -0.00 -0.10 -0.04 3.20 3.19 3hweA1 HIS 118 HD2 0.09 0.01 -0.02 -0.04 6.97 7.00 3hweA1 HIS 118 HE1 0.04 0.06 -0.12 -0.04 7.75 7.68 3hweA1 ALA 119 H 0.14 0.60 0.33 -0.55 8.40 8.93 3hweA1 ALA 119 HA 0.00 0.13 0.67 -0.75 4.34 4.38 3hweA1 ALA 119 HB3 -0.48 0.02 0.01 -0.04 1.41 0.92 3hweA1 MET 120 H -0.04 0.65 0.38 -0.55 8.47 8.92 3hweA1 MET 120 HA -0.07 0.35 1.08 -0.75 4.52 5.13 3hweA1 MET 120 HB2 -0.06 -0.08 0.17 -0.04 2.15 2.13 3hweA1 MET 120 HB3 0.05 0.07 0.03 -0.04 2.03 2.13 3hweA1 MET 120 HG2 0.10 0.08 0.08 -0.04 2.63 2.85 3hweA1 MET 120 HG3 0.05 -0.10 -0.15 -0.04 2.56 2.32 3hweA1 MET 120 HE3 -0.29 -0.00 -0.10 -0.04 2.10 1.66 3hweA1 VAL 121 H -0.11 0.57 0.35 -0.55 8.24 8.49 3hweA1 VAL 121 HA -0.14 0.09 1.15 -0.75 4.13 4.48 3hweA1 VAL 121 HB -0.18 -0.02 0.05 -0.04 2.12 1.92 3hweA1 VAL 121 HG13 -0.58 0.01 -0.22 -0.04 0.97 0.13 3hweA1 VAL 121 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 3hweA1 PHE 122 H -0.08 0.81 0.42 -0.55 8.34 8.94 3hweA1 PHE 122 HA 0.06 0.21 1.07 -0.75 4.62 5.21 3hweA1 PHE 122 HB2 0.10 -0.03 0.05 -0.04 3.15 3.23 3hweA1 PHE 122 HB3 -0.07 0.06 0.21 -0.04 3.06 3.23 3hweA1 PHE 122 HD2 0.02 -0.07 -0.15 -0.04 7.28 7.04 3hweA1 PHE 122 HE2 -0.05 -0.03 -0.13 -0.04 7.38 7.13 3hweA1 PHE 122 HZ -0.17 0.01 -0.09 -0.04 7.32 7.03 3hweA1 PHE 123 H -0.26 0.86 0.50 -0.55 8.34 8.89 3hweA1 PHE 123 HA -0.28 0.30 1.14 -0.75 4.62 5.02 3hweA1 PHE 123 HB2 -0.20 -0.06 0.08 -0.04 3.15 2.93 3hweA1 PHE 123 HB3 -0.26 -0.01 0.03 -0.04 3.06 2.77 3hweA1 PHE 123 HD2 0.01 0.09 -0.11 -0.04 7.28 7.22 3hweA1 PHE 123 HE2 0.17 -0.02 -0.14 -0.04 7.38 7.36 3hweA1 PHE 123 HZ 0.30 -0.00 -0.16 -0.04 7.32 7.42 3hweA1 LYS 124 H -0.30 0.56 0.34 -0.55 8.42 8.47 3hweA1 LYS 124 HA -0.11 0.22 0.92 -0.75 4.32 4.59 3hweA1 LYS 124 HB2 -0.13 0.05 -0.12 -0.04 1.87 1.63 3hweA1 LYS 124 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 3hweA1 LYS 124 HG2 0.01 -0.06 -0.26 -0.04 1.46 1.11 3hweA1 LYS 124 HG3 0.07 0.12 -0.01 -0.04 1.46 1.60 3hweA1 LYS 124 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.56 3hweA1 LYS 124 HD3 0.17 0.05 -0.08 -0.04 1.68 1.77 3hweA1 LYS 124 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 3hweA1 LYS 124 HE3 0.06 -0.05 -0.09 -0.04 2.99 2.86 3hweA1 LYS 125 H -0.02 0.61 0.31 -0.55 8.42 8.77 3hweA1 LYS 125 HA -0.04 0.20 1.03 -0.75 4.32 4.76 3hweA1 LYS 125 HB2 0.18 0.08 0.11 -0.04 1.87 2.20 3hweA1 LYS 125 HB3 -0.20 -0.08 -0.02 -0.04 1.79 1.45 3hweA1 LYS 125 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 3hweA1 LYS 125 HG3 0.20 -0.01 -0.14 -0.04 1.46 1.47 3hweA1 LYS 125 HD2 0.13 0.02 -0.10 -0.04 1.69 1.70 3hweA1 LYS 125 HD3 0.13 -0.02 -0.09 -0.04 1.68 1.66 3hweA1 LYS 125 HE2 -0.18 -0.03 -0.10 -0.04 2.99 2.64 3hweA1 LYS 125 HE3 -0.19 0.02 -0.09 -0.04 2.99 2.68 3hweA1 VAL 126 H 0.10 0.48 0.29 -0.55 8.24 8.56 3hweA1 VAL 126 HA 0.08 0.35 0.90 -0.75 4.13 4.71 3hweA1 VAL 126 HB 0.06 -0.09 0.12 -0.04 2.12 2.16 3hweA1 VAL 126 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.68 3hweA1 VAL 126 HG23 0.03 0.01 -0.18 -0.04 0.95 0.76 3hweA1 SER 127 H 0.16 0.69 0.18 -0.55 8.46 8.94 3hweA1 SER 127 HA 0.12 0.22 0.82 -0.75 4.49 4.89 3hweA1 SER 127 HB2 0.14 0.00 -0.23 -0.04 3.95 3.82 3hweA1 SER 127 HB3 0.21 0.04 -0.04 -0.04 3.93 4.10 3hweA1 GLN 128 H 0.09 0.43 0.18 -0.55 8.47 8.62 3hweA1 GLN 128 HA 0.06 0.03 0.36 -0.75 4.36 4.05 3hweA1 GLN 128 HB2 0.10 0.15 0.11 -0.04 2.15 2.47 3hweA1 GLN 128 HB3 0.06 0.02 0.27 -0.04 2.02 2.32 3hweA1 GLN 128 HG2 0.05 0.01 0.04 -0.04 2.40 2.46 3hweA1 GLN 128 HG3 0.06 -0.03 0.10 -0.04 2.39 2.47 3hweA1 GLN 128 HE21 0.05 0.03 -0.04 -0.04 6.97 6.96 3hweA1 GLN 128 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 3hweA1 ASN 129 H 0.05 0.10 -0.22 -0.55 8.53 7.91 3hweA1 ASN 129 HA 0.02 -0.03 0.16 -0.75 4.76 4.16 3hweA1 ASN 129 HB2 0.01 0.22 -0.07 -0.04 2.88 3.01 3hweA1 ASN 129 HB3 0.00 -0.01 0.15 -0.04 2.79 2.89 3hweA1 ASN 129 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 3hweA1 ASN 129 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 3hweA1 ARG 130 H 0.04 0.39 -0.69 -0.55 8.46 7.65 3hweA1 ARG 130 HA -0.13 0.13 0.83 -0.75 4.34 4.42 3hweA1 ARG 130 HB2 0.04 0.15 0.11 -0.04 1.90 2.15 3hweA1 ARG 130 HB3 -0.53 -0.02 -0.09 -0.04 1.80 1.12 3hweA1 ARG 130 HG2 -0.07 -0.01 -0.08 -0.04 1.67 1.47 3hweA1 ARG 130 HG3 0.01 0.19 -0.12 -0.04 1.67 1.71 3hweA1 ARG 130 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 3hweA1 ARG 130 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 3hweA1 GLU 131 H -0.19 0.19 0.10 -0.55 8.60 8.16 3hweA1 GLU 131 HA -0.04 0.16 0.76 -0.75 4.29 4.41 3hweA1 GLU 131 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.03 3hweA1 GLU 131 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.04 3hweA1 GLU 131 HG2 0.02 0.02 -0.17 -0.04 2.34 2.17 3hweA1 GLU 131 HG3 0.01 0.03 -0.10 -0.04 2.34 2.23 3hweA1 TYR 132 H 0.12 0.76 0.45 -0.55 8.29 9.06 3hweA1 TYR 132 HA 0.01 0.14 0.89 -0.75 4.56 4.86 3hweA1 TYR 132 HB2 -0.03 -0.03 0.11 -0.04 3.06 3.07 3hweA1 TYR 132 HB3 -0.07 -0.04 0.01 -0.04 2.98 2.84 3hweA1 TYR 132 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.03 3hweA1 TYR 132 HE2 -0.01 0.06 -0.05 -0.04 6.85 6.81 3hweA1 PHE 133 H -0.05 0.18 0.29 -0.55 8.34 8.21 3hweA1 PHE 133 HA -0.17 0.16 0.77 -0.75 4.62 4.62 3hweA1 PHE 133 HB2 -0.37 0.17 0.27 -0.04 3.15 3.17 3hweA1 PHE 133 HB3 -0.07 -0.03 -0.04 -0.04 3.06 2.89 3hweA1 PHE 133 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.11 3hweA1 PHE 133 HE2 -0.04 0.15 -0.17 -0.04 7.38 7.28 3hweA1 PHE 133 HZ -0.08 0.11 -0.11 -0.04 7.32 7.21 3hweA1 LYS 134 H -0.14 0.64 0.42 -0.55 8.42 8.79 3hweA1 LYS 134 HA -0.21 0.12 0.87 -0.75 4.32 4.34 3hweA1 LYS 134 HB2 -0.04 0.20 0.18 -0.04 1.87 2.16 3hweA1 LYS 134 HB3 -0.13 -0.06 -0.05 -0.04 1.79 1.50 3hweA1 LYS 134 HG2 -0.07 -0.08 -0.09 -0.04 1.46 1.18 3hweA1 LYS 134 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 3hweA1 LYS 134 HD2 -0.11 0.05 -0.13 -0.04 1.69 1.46 3hweA1 LYS 134 HD3 -0.15 -0.02 -0.14 -0.04 1.68 1.33 3hweA1 LYS 134 HE2 -0.42 -0.04 -0.14 -0.04 2.99 2.35 3hweA1 LYS 134 HE3 -0.81 -0.01 -0.15 -0.04 2.99 1.98 3hweA1 ILE 135 H 0.09 0.66 0.37 -0.55 8.25 8.82 3hweA1 ILE 135 HA 0.28 0.27 1.12 -0.75 4.18 5.10 3hweA1 ILE 135 HB 0.32 -0.06 0.07 -0.04 1.89 2.18 3hweA1 ILE 135 HG12 0.26 0.03 -0.09 -0.04 1.49 1.65 3hweA1 ILE 135 HG13 0.45 0.05 -0.17 -0.04 1.21 1.50 3hweA1 ILE 135 HG23 0.50 0.00 -0.12 -0.04 0.93 1.27 3hweA1 ILE 135 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.85 3hweA1 THR 136 H 0.20 0.56 0.35 -0.55 8.28 8.84 3hweA1 THR 136 HA -0.02 0.27 1.10 -0.75 4.39 4.99 3hweA1 THR 136 HB -0.28 0.04 -0.01 -0.04 4.32 4.03 3hweA1 THR 136 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 3hweA1 LEU 137 H -0.43 0.85 0.30 -0.55 8.37 8.54 3hweA1 LEU 137 HA -0.25 0.19 1.03 -0.75 4.35 4.57 3hweA1 LEU 137 HB2 -1.85 0.00 0.07 -0.04 1.64 -0.19 3hweA1 LEU 137 HB3 -0.55 -0.15 0.29 -0.04 1.64 1.20 3hweA1 LEU 137 HG -0.31 -0.02 -0.02 -0.04 1.64 1.25 3hweA1 LEU 137 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.69 3hweA1 LEU 137 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 3hweA1 TYR 138 H -0.12 0.64 0.27 -0.55 8.29 8.53 3hweA1 TYR 138 HA 0.05 0.23 0.72 -0.75 4.56 4.81 3hweA1 TYR 138 HB2 -0.54 -0.06 0.07 -0.04 3.06 2.49 3hweA1 TYR 138 HB3 -0.16 0.04 -0.12 -0.04 2.98 2.70 3hweA1 TYR 138 HD2 -0.37 0.03 -0.22 -0.04 7.15 6.55 3hweA1 TYR 138 HE2 0.12 -0.02 -0.15 -0.04 6.85 6.76 3hweA1 GLY 139 H 0.40 0.79 0.44 -0.55 8.43 9.52 3hweA1 GLY 139 HA2 0.38 0.11 1.05 -0.51 4.01 5.04 3hweA1 GLY 139 HA3 0.25 0.07 0.35 -0.51 4.01 4.17 3hweA1 ARG 140 H 0.23 0.76 0.37 -0.55 8.46 9.27 3hweA1 ARG 140 HA -0.20 0.13 0.51 -0.75 4.34 4.02 3hweA1 ARG 140 HB2 -0.09 -0.07 -0.03 -0.04 1.90 1.67 3hweA1 ARG 140 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.72 3hweA1 ARG 140 HG2 -0.25 0.05 0.01 -0.04 1.67 1.43 3hweA1 ARG 140 HG3 -0.37 0.00 0.11 -0.04 1.67 1.38 3hweA1 ARG 140 HD2 -1.49 -0.13 -0.25 -0.04 3.22 1.31 3hweA1 ARG 140 HD3 -0.65 0.08 -0.04 -0.04 3.22 2.57 3hweA1 THR 141 H 0.10 0.03 0.05 -0.55 8.28 7.91 3hweA1 THR 141 HA 0.01 0.21 0.78 -0.75 4.39 4.65 3hweA1 THR 141 HB -0.05 -0.16 0.20 -0.04 4.32 4.27 3hweA1 THR 141 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3hweA1 LYS 142 H -0.26 0.11 0.11 -0.55 8.42 7.82 3hweA1 LYS 142 HA -0.25 0.17 0.47 -0.75 4.32 3.96 3hweA1 LYS 142 HB2 -0.21 -0.05 0.05 -0.04 1.87 1.62 3hweA1 LYS 142 HB3 -0.19 0.02 0.09 -0.04 1.79 1.66 3hweA1 LYS 142 HG2 -1.02 0.06 -0.04 -0.04 1.46 0.41 3hweA1 LYS 142 HG3 -0.83 -0.03 0.01 -0.04 1.46 0.57 3hweA1 LYS 142 HD2 -0.20 -0.05 -0.01 -0.04 1.69 1.38 3hweA1 LYS 142 HD3 -0.19 -0.04 0.02 -0.04 1.68 1.44 3hweA1 LYS 142 HE2 -0.17 0.03 -0.06 -0.04 2.99 2.74 3hweA1 LYS 142 HE3 -0.27 -0.02 -0.04 -0.04 2.99 2.61 3hweA1 GLU 143 H -0.05 0.02 -0.14 -0.55 8.60 7.88 3hweA1 GLU 143 HA -0.01 0.23 0.88 -0.75 4.29 4.63 3hweA1 GLU 143 HB2 -0.02 -0.07 0.04 -0.04 2.09 2.00 3hweA1 GLU 143 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 3hweA1 GLU 143 HG2 -0.05 -0.03 -0.27 -0.04 2.34 1.96 3hweA1 GLU 143 HG3 -0.04 -0.03 -0.04 -0.04 2.34 2.20 3hweA1 LEU 144 H 0.01 0.27 0.13 -0.55 8.37 8.24 3hweA1 LEU 144 HA 0.04 0.13 0.65 -0.75 4.35 4.42 3hweA1 LEU 144 HB2 0.05 0.07 -0.04 -0.04 1.64 1.68 3hweA1 LEU 144 HB3 0.05 -0.17 0.09 -0.04 1.64 1.57 3hweA1 LEU 144 HG 0.09 0.06 -0.43 -0.04 1.64 1.32 3hweA1 LEU 144 HD13 0.12 0.01 -0.14 -0.04 0.93 0.88 3hweA1 LEU 144 HD23 0.14 0.03 0.08 -0.04 0.89 1.10 3hweA1 THR 145 H 0.02 0.07 0.11 -0.55 8.28 7.93 3hweA1 THR 145 HA -0.00 0.18 0.39 -0.75 4.39 4.20 3hweA1 THR 145 HB 0.00 -0.04 0.18 -0.04 4.32 4.42 3hweA1 THR 145 HG23 0.02 0.05 0.06 -0.04 1.22 1.30 3hweA1 SER 146 H -0.01 0.17 0.18 -0.55 8.46 8.26 3hweA1 SER 146 HA -0.04 0.19 0.58 -0.75 4.49 4.47 3hweA1 SER 146 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 3hweA1 SER 146 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.91 3hweA1 GLU 147 H -0.00 0.08 -0.02 -0.55 8.60 8.12 3hweA1 GLU 147 HA 0.01 0.12 0.38 -0.75 4.29 4.05 3hweA1 LEU 148 H -0.01 0.02 -0.29 -0.55 8.37 7.54 3hweA1 LEU 148 HA -0.03 0.07 0.25 -0.75 4.35 3.89 3hweA1 LEU 148 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 3hweA1 LEU 148 HB3 -0.02 0.10 -0.10 -0.04 1.64 1.58 3hweA1 LYS 149 H 0.04 0.30 -0.38 -0.55 8.42 7.83 3hweA1 LYS 149 HA 0.30 0.08 0.47 -0.75 4.32 4.41 3hweA1 LYS 149 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 3hweA1 LYS 149 HB3 -0.05 0.00 -0.01 -0.04 1.79 1.69 3hweA1 LYS 149 HG2 0.15 -0.02 -0.07 -0.04 1.46 1.49 3hweA1 LYS 149 HG3 0.01 0.14 -0.07 -0.04 1.46 1.50 3hweA1 LYS 149 HD2 -0.36 -0.04 -0.02 -0.04 1.69 1.22 3hweA1 LYS 149 HD3 -0.51 0.06 -0.02 -0.04 1.68 1.17 3hweA1 LYS 149 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 3hweA1 LYS 149 HE3 -0.05 0.14 -0.12 -0.04 2.99 2.91 3hweA1 GLU 150 H 0.07 0.61 -0.03 -0.55 8.60 8.70 3hweA1 GLU 150 HA 0.13 0.04 0.53 -0.75 4.29 4.23 3hweA1 GLU 150 HB2 0.05 0.08 0.14 -0.04 2.09 2.32 3hweA1 GLU 150 HB3 0.05 -0.03 0.01 -0.04 1.99 1.99 3hweA1 GLU 150 HG2 0.03 0.13 0.07 -0.04 2.34 2.52 3hweA1 GLU 150 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 3hweA1 ASN 151 H 0.09 0.59 -0.11 -0.55 8.53 8.55 3hweA1 ASN 151 HA 0.08 0.01 0.39 -0.75 4.76 4.49 3hweA1 ASN 151 HB2 0.04 0.08 0.07 -0.04 2.88 3.03 3hweA1 ASN 151 HB3 0.08 0.11 -0.01 -0.04 2.79 2.93 3hweA1 ASN 151 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.89 3hweA1 ASN 151 HD22 0.01 0.03 -0.17 -0.04 7.74 7.57 3hweA1 PHE 152 H 0.30 0.36 -0.37 -0.55 8.34 8.08 3hweA1 PHE 152 HA 0.17 0.02 0.46 -0.75 4.62 4.52 3hweA1 PHE 152 HB2 0.12 -0.01 0.07 -0.04 3.15 3.29 3hweA1 PHE 152 HB3 0.20 0.16 0.17 -0.04 3.06 3.55 3hweA1 PHE 152 HD2 0.09 0.02 -0.09 -0.04 7.28 7.26 3hweA1 PHE 152 HE2 -0.19 0.02 -0.27 -0.04 7.38 6.91 3hweA1 PHE 152 HZ -0.08 0.02 -0.31 -0.04 7.32 6.91 3hweA1 ILE 153 H 0.25 0.60 -0.02 -0.55 8.25 8.53 3hweA1 ILE 153 HA -0.16 0.03 0.36 -0.75 4.18 3.66 3hweA1 ILE 153 HB 0.12 0.04 0.22 -0.04 1.89 2.23 3hweA1 ILE 153 HG12 0.30 -0.01 0.00 -0.04 1.49 1.74 3hweA1 ILE 153 HG13 0.51 0.23 0.05 -0.04 1.21 1.96 3hweA1 ILE 153 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 3hweA1 ILE 153 HD13 0.23 -0.03 -0.04 -0.04 0.88 1.00 3hweA1 ARG 154 H 0.07 0.69 -0.17 -0.55 8.46 8.50 3hweA1 ARG 154 HA 0.01 0.04 0.41 -0.75 4.34 4.04 3hweA1 ARG 154 HB2 0.04 -0.05 0.04 -0.04 1.90 1.88 3hweA1 ARG 154 HB3 0.06 0.18 0.08 -0.04 1.80 2.08 3hweA1 ARG 154 HG2 0.06 0.01 -0.26 -0.04 1.67 1.45 3hweA1 ARG 154 HG3 0.04 -0.05 -0.04 -0.04 1.67 1.58 3hweA1 ARG 154 HD2 0.07 0.04 0.00 -0.04 3.22 3.29 3hweA1 ARG 154 HD3 0.09 0.05 -0.06 -0.04 3.22 3.25 3hweA1 PHE 155 H 0.16 0.45 -0.21 -0.55 8.34 8.18 3hweA1 PHE 155 HA -0.02 0.04 0.55 -0.75 4.62 4.44 3hweA1 PHE 155 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 3hweA1 PHE 155 HB3 -0.01 0.05 0.15 -0.04 3.06 3.22 3hweA1 PHE 155 HD2 0.03 -0.02 -0.04 -0.04 7.28 7.21 3hweA1 PHE 155 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 3hweA1 PHE 155 HZ -0.09 0.02 -0.00 -0.04 7.32 7.21 3hweA1 SER 156 H -0.18 0.64 -0.10 -0.55 8.46 8.28 3hweA1 SER 156 HA -0.30 0.00 0.38 -0.75 4.49 3.83 3hweA1 SER 156 HB2 -0.31 0.18 0.10 -0.04 3.95 3.88 3hweA1 SER 156 HB3 -0.23 -0.04 -0.07 -0.04 3.93 3.55 3hweA1 LYS 157 H -0.10 0.35 -0.33 -0.55 8.42 7.78 3hweA1 LYS 157 HA -0.06 0.19 0.55 -0.75 4.32 4.24 3hweA1 LYS 157 HB2 -0.03 0.06 0.15 -0.04 1.87 2.01 3hweA1 LYS 157 HB3 -0.03 -0.08 -0.01 -0.04 1.79 1.63 3hweA1 LYS 157 HG2 -0.02 0.11 0.07 -0.04 1.46 1.58 3hweA1 LYS 157 HG3 -0.04 0.09 0.02 -0.04 1.46 1.48 3hweA1 LYS 157 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 3hweA1 LYS 157 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3hweA1 LYS 157 HE2 0.01 -0.09 0.00 -0.04 2.99 2.87 3hweA1 LYS 157 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 3hweA1 SER 158 H -0.09 0.41 -0.17 -0.55 8.46 8.06 3hweA1 SER 158 HA -0.05 -0.03 0.38 -0.75 4.49 4.04 3hweA1 SER 158 HB2 -0.02 -0.09 0.14 -0.04 3.95 3.94 3hweA1 SER 158 HB3 0.01 0.04 0.19 -0.04 3.93 4.13 3hweA1 LEU 159 H -0.20 0.27 -0.65 -0.55 8.37 7.25 3hweA1 LEU 159 HA -0.16 0.13 0.81 -0.75 4.35 4.37 3hweA1 LEU 159 HB2 -0.08 0.05 0.03 -0.04 1.64 1.60 3hweA1 LEU 159 HB3 -0.18 -0.05 0.14 -0.04 1.64 1.51 3hweA1 LEU 159 HG -0.65 0.15 -0.06 -0.04 1.64 1.04 3hweA1 LEU 159 HD13 -0.26 -0.04 -0.06 -0.04 0.93 0.53 3hweA1 LEU 159 HD23 -0.27 0.05 -0.11 -0.04 0.89 0.52 3hweA1 GLY 160 H -0.06 0.60 -0.19 -0.55 8.43 8.23 3hweA1 GLY 160 HA2 -0.03 -0.03 0.24 -0.51 4.01 3.68 3hweA1 GLY 160 HA3 -0.02 0.11 0.50 -0.51 4.01 4.09 3hweA1 LEU 161 H -0.03 0.34 0.04 -0.55 8.37 8.17 3hweA1 LEU 161 HA -0.05 0.15 0.66 -0.75 4.35 4.34 3hweA1 LEU 161 HB2 -0.07 -0.03 -0.16 -0.04 1.64 1.34 3hweA1 LEU 161 HB3 -0.04 0.03 -0.09 -0.04 1.64 1.50 3hweA1 LEU 161 HG 0.09 0.09 -0.17 -0.04 1.64 1.60 3hweA1 LEU 161 HD13 -0.09 -0.05 -0.08 -0.04 0.93 0.67 3hweA1 LEU 161 HD23 -0.23 0.03 -0.21 -0.04 0.89 0.43 3hweA1 PRO 162 HA 0.02 0.15 0.65 -0.51 4.44 4.75 3hweA1 PRO 162 HB2 0.05 -0.15 0.10 -0.04 2.28 2.24 3hweA1 PRO 162 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 3hweA1 PRO 162 HG2 0.25 -0.08 -0.02 -0.04 2.03 2.13 3hweA1 PRO 162 HG3 0.14 0.08 0.07 -0.04 2.03 2.28 3hweA1 PRO 162 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 3hweA1 PRO 162 HD3 0.00 0.32 0.26 -0.04 3.65 4.20 3hweA1 GLU 163 H 0.02 0.13 0.16 -0.55 8.60 8.37 3hweA1 GLU 163 HA 0.02 0.13 0.27 -0.75 4.29 3.96 3hweA1 GLU 163 HB2 0.02 -0.01 0.18 -0.04 2.09 2.24 3hweA1 GLU 163 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 3hweA1 GLU 163 HG2 0.04 -0.01 0.02 -0.04 2.34 2.34 3hweA1 GLU 163 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 3hweA1 ASN 164 H 0.01 0.06 -0.10 -0.55 8.53 7.95 3hweA1 ASN 164 HA -0.02 0.15 0.53 -0.75 4.76 4.66 3hweA1 ASN 164 HB2 -0.08 0.02 0.20 -0.04 2.88 2.98 3hweA1 ASN 164 HB3 -0.03 -0.04 0.11 -0.04 2.79 2.79 3hweA1 ASN 164 HD21 -0.10 0.03 -0.04 -0.04 7.03 6.89 3hweA1 ASN 164 HD22 -0.13 0.00 0.02 -0.04 7.74 7.59 3hweA1 HIS 165 H 0.07 0.36 -0.50 -0.55 8.41 7.78 3hweA1 HIS 165 HA -0.05 0.31 0.94 -0.75 4.63 5.08 3hweA1 HIS 165 HB2 -0.05 0.02 0.10 -0.04 3.26 3.29 3hweA1 HIS 165 HB3 -0.09 -0.04 0.25 -0.04 3.20 3.28 3hweA1 HIS 165 HD2 -0.02 -0.12 0.00 -0.04 6.97 6.78 3hweA1 HIS 165 HE1 -0.04 0.09 -0.05 -0.04 7.75 7.71 3hweA1 ILE 166 H -0.00 0.42 -0.12 -0.55 8.25 7.99 3hweA1 ILE 166 HA -0.06 0.16 1.04 -0.75 4.18 4.57 3hweA1 ILE 166 HB -0.03 0.05 0.16 -0.04 1.89 2.04 3hweA1 ILE 166 HG12 -0.16 -0.03 -0.15 -0.04 1.49 1.11 3hweA1 ILE 166 HG13 -0.04 0.11 -0.26 -0.04 1.21 0.98 3hweA1 ILE 166 HG23 -0.24 -0.03 -0.15 -0.04 0.93 0.47 3hweA1 ILE 166 HD13 -0.12 -0.03 -0.09 -0.04 0.88 0.60 3hweA1 VAL 167 H -0.08 0.97 0.37 -0.55 8.24 8.96 3hweA1 VAL 167 HA -0.00 0.15 0.91 -0.75 4.13 4.43 3hweA1 VAL 167 HB 0.03 -0.07 -0.00 -0.04 2.12 2.03 3hweA1 VAL 167 HG13 -0.02 0.03 -0.42 -0.04 0.97 0.52 3hweA1 VAL 167 HG23 0.00 0.04 -0.19 -0.04 0.95 0.76 3hweA1 PHE 168 H 0.20 0.16 0.07 -0.55 8.34 8.22 3hweA1 PHE 168 HA 0.06 0.25 0.97 -0.75 4.62 5.15 3hweA1 PHE 168 HB2 0.05 -0.10 0.20 -0.04 3.15 3.26 3hweA1 PHE 168 HB3 0.04 0.14 0.15 -0.04 3.06 3.35 3hweA1 PHE 168 HD2 0.06 0.15 0.01 -0.04 7.28 7.46 3hweA1 PHE 168 HE2 0.13 -0.04 -0.06 -0.04 7.38 7.38 3hweA1 PHE 168 HZ 0.25 0.02 -0.05 -0.04 7.32 7.50 3hweA1 PRO 169 HA 0.09 0.14 0.33 -0.51 4.44 4.49 3hweA1 PRO 169 HB2 0.08 0.04 -0.07 -0.04 2.28 2.30 3hweA1 PRO 169 HB3 0.12 0.07 -0.58 -0.04 2.02 1.58 3hweA1 PRO 169 HG2 0.05 0.08 -0.14 -0.04 2.03 1.98 3hweA1 PRO 169 HG3 0.09 -0.04 -0.16 -0.04 2.03 1.87 3hweA1 PRO 169 HD2 0.06 0.18 -0.35 -0.04 3.68 3.52 3hweA1 PRO 169 HD3 0.01 0.09 -0.27 -0.04 3.65 3.44 3hweA1 VAL 170 H 0.08 0.50 0.29 -0.55 8.24 8.55 3hweA1 VAL 170 HA 0.06 0.14 0.58 -0.75 4.13 4.16 3hweA1 VAL 170 HB 0.05 -0.01 0.12 -0.04 2.12 2.25 3hweA1 VAL 170 HG13 0.06 0.03 0.02 -0.04 0.97 1.04 3hweA1 VAL 170 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 3hweA1 PRO 171 HA 0.01 0.01 0.47 -0.51 4.44 4.42 3hweA1 PRO 171 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 3hweA1 PRO 171 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 3hweA1 PRO 171 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.02 3hweA1 PRO 171 HG3 -0.02 0.18 0.12 -0.04 2.03 2.28 3hweA1 PRO 171 HD2 0.02 0.01 0.25 -0.04 3.68 3.92 3hweA1 PRO 171 HD3 0.04 0.36 0.35 -0.04 3.65 4.35 3hweA1 ILE 172 H 0.02 0.21 0.23 -0.55 8.25 8.16 3hweA1 ILE 172 HA 0.00 0.16 0.74 -0.75 4.18 4.32 3hweA1 ILE 172 HB -0.01 -0.24 0.20 -0.04 1.89 1.80 3hweA1 ILE 172 HG12 0.09 0.06 0.06 -0.04 1.49 1.66 3hweA1 ILE 172 HG13 0.03 -0.02 -0.23 -0.04 1.21 0.95 3hweA1 ILE 172 HG23 0.09 0.07 -0.08 -0.04 0.93 0.96 3hweA1 ILE 172 HD13 0.12 -0.01 0.06 -0.04 0.88 1.01 3hweA1 ASP 173 H -0.07 0.05 0.17 -0.55 8.40 8.01 3hweA1 ASP 173 HA -0.03 0.26 0.87 -0.75 4.63 4.97 3hweA1 ASP 173 HB2 -0.06 -0.02 0.05 -0.04 2.71 2.64 3hweA1 ASP 173 HB3 -0.05 -0.01 0.00 -0.04 2.70 2.61 3hweA1 GLN 174 H -0.23 0.01 0.10 -0.55 8.47 7.80 3hweA1 GLN 174 HA -0.21 0.08 0.43 -0.75 4.36 3.91 3hweA1 GLN 174 HB2 -1.19 0.02 0.06 -0.04 2.15 1.00 3hweA1 GLN 174 HB3 -0.81 0.04 -0.05 -0.04 2.02 1.16 3hweA1 GLN 174 HG2 -0.63 0.05 -0.01 -0.04 2.40 1.76 3hweA1 GLN 174 HG3 -0.30 0.02 -0.01 -0.04 2.39 2.06 3hweA1 GLN 174 HE21 -0.01 0.04 0.03 -0.04 6.97 6.98 3hweA1 GLN 174 HE22 -0.10 0.03 0.00 -0.04 7.69 7.59 3hweA1 CYS 175 H -0.09 0.15 0.09 -0.55 8.50 8.10 3hweA1 CYS 175 HA 0.01 0.03 0.34 -0.75 4.58 4.20 3hweA1 CYS 175 HB2 0.00 0.19 -0.16 -0.04 2.97 2.97 3hweA1 CYS 175 HB3 -0.04 0.01 -0.15 -0.04 2.97 2.75 3hweA1 ILE 176 H 0.02 0.58 -0.40 -0.55 8.25 7.90 3hweA1 ILE 176 HA 0.05 0.12 0.24 -0.75 4.18 3.84 3hweA1 ILE 176 HB 0.21 -0.01 0.00 -0.04 1.89 2.05 3hweA1 ILE 176 HG12 0.07 0.07 -0.26 -0.04 1.49 1.32 3hweA1 ILE 176 HG13 0.18 0.01 -0.34 -0.04 1.21 1.02 3hweA1 ILE 176 HG23 0.12 0.03 -0.03 -0.04 0.93 1.00 3hweA1 ILE 176 HD13 0.19 0.03 -0.16 -0.04 0.88 0.90 3hweA1 ASP 177 H 0.04 0.01 -0.66 -0.55 8.40 7.24 3hweA1 ASP 177 HA 0.09 0.25 0.64 -0.75 4.63 4.86 3hweA1 ASP 177 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 3hweA1 ASP 177 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69