============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 13 0.840 11.523 56.198 116.687 -99.200 -91.000 PHE 19 1.000 7.033 53.781 107.991 -99.200 -91.000 PHE 28 1.000 30.600 58.302 102.322 -99.200 -91.000 PHE 55 1.000 26.626 19.623 132.111 -99.200 -91.000 TYR 68 0.840 32.767 26.686 131.414 -99.200 -91.000 HIS 77 0.900 25.703 0.836 138.552 -99.200 -91.000 HIS 97 0.900 24.566 32.909 132.251 -99.200 -91.000 TYR 106 0.840 20.204 39.757 122.944 -99.200 -91.000 TYR 107 0.840 15.234 36.113 118.415 -99.200 -91.000 HIS 109 0.900 6.577 33.077 121.680 -99.200 -91.000 TRP 110 1.040 12.768 27.149 123.909 -99.200 -91.000 TRP6 110 1.020 13.185 24.860 123.519 -99.200 -91.000 PHE 116 1.000 21.747 19.046 126.626 -99.200 -91.000 PHE 118 1.000 26.991 15.072 128.648 -99.200 -91.000 PHE 120 1.000 36.629 9.117 130.245 -99.200 -91.000 TYR 134 0.840 13.854 15.356 126.576 -99.200 -91.000 HIS 153 0.900 17.646 4.751 127.467 -99.200 -91.000 TRP 156 1.040 30.102 7.986 125.829 -99.200 -91.000 TRP6 156 1.020 30.621 9.857 127.174 -99.200 -91.000 TRP 170 1.040 9.042 20.620 118.803 -99.200 -91.000 TRP6 170 1.020 9.258 22.325 120.424 -99.200 -91.000 TYR 176 0.840 8.205 29.056 117.640 -99.200 -91.000 PHE 184 1.000 0.231 25.614 128.418 -99.200 -91.000 TYR 189 0.840 12.037 17.002 134.891 -99.200 -91.000 PHE 193 1.000 20.678 8.605 136.453 -99.200 -91.000 TYR 194 0.840 29.548 7.040 137.612 -99.200 -91.000 PHE 213 1.000 32.072 20.836 124.440 -99.200 -91.000 PHE 220 1.000 16.495 25.701 119.132 -99.200 -91.000 HIS 230 0.900 21.053 36.146 130.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ar731 GLY 1 HA2 -0.00 -0.07 0.13 -0.51 4.01 3.56 1ar731 GLY 1 HA3 -0.01 -0.02 0.11 -0.51 4.01 3.58 1ar731 LEU 2 H -0.01 0.03 0.05 -0.55 8.37 7.89 1ar731 LEU 2 HA -0.00 0.08 0.53 -0.75 4.35 4.20 1ar731 LEU 2 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1ar731 LEU 2 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 1ar731 LEU 2 HG -0.01 0.13 -0.39 -0.04 1.64 1.34 1ar731 LEU 2 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 1ar731 LEU 2 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1ar731 PRO 3 HA -0.00 0.03 0.52 -0.51 4.44 4.48 1ar731 PRO 3 HB2 -0.00 -0.04 0.12 -0.04 2.28 2.32 1ar731 PRO 3 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1ar731 PRO 3 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.06 1ar731 PRO 3 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 1ar731 PRO 3 HD2 -0.00 0.01 0.24 -0.04 3.68 3.88 1ar731 PRO 3 HD3 -0.00 0.27 0.33 -0.04 3.65 4.21 1ar731 VAL 4 H -0.01 0.20 0.23 -0.55 8.24 8.12 1ar731 VAL 4 HA -0.01 0.19 0.89 -0.75 4.13 4.45 1ar731 VAL 4 HB -0.01 -0.04 -0.06 -0.04 2.12 1.96 1ar731 VAL 4 HG13 -0.01 0.06 -0.25 -0.04 0.97 0.73 1ar731 VAL 4 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 1ar731 MET 5 H -0.01 0.24 0.06 -0.55 8.47 8.21 1ar731 MET 5 HA -0.00 0.12 0.89 -0.75 4.52 4.78 1ar731 MET 5 HB2 -0.00 -0.00 -0.11 -0.04 2.15 1.99 1ar731 MET 5 HB3 -0.00 -0.02 0.10 -0.04 2.03 2.07 1ar731 MET 5 HG2 -0.00 0.13 -0.07 -0.04 2.63 2.64 1ar731 MET 5 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 1ar731 MET 5 HE3 -0.00 -0.00 -0.09 -0.04 2.10 1.97 1ar731 ASN 6 H -0.01 0.15 0.06 -0.55 8.53 8.19 1ar731 ASN 6 HA -0.01 0.01 0.60 -0.75 4.76 4.60 1ar731 ASN 6 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 1ar731 ASN 6 HB3 -0.01 0.04 0.02 -0.04 2.79 2.81 1ar731 ASN 6 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1ar731 ASN 6 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1ar731 THR 7 H -0.01 0.07 0.19 -0.55 8.28 7.99 1ar731 THR 7 HA 0.00 0.22 0.85 -0.75 4.39 4.71 1ar731 THR 7 HB 0.01 0.03 0.15 -0.04 4.32 4.46 1ar731 THR 7 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1ar731 PRO 8 HA 0.01 0.02 0.66 -0.51 4.44 4.62 1ar731 PRO 8 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1ar731 PRO 8 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1ar731 PRO 8 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1ar731 PRO 8 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1ar731 PRO 8 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 1ar731 PRO 8 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1ar731 GLY 9 H 0.02 0.16 0.15 -0.55 8.43 8.21 1ar731 GLY 9 HA2 0.03 -0.01 0.33 -0.51 4.01 3.84 1ar731 GLY 9 HA3 0.04 0.18 0.67 -0.51 4.01 4.38 1ar731 SER 10 H 0.01 0.39 -0.24 -0.55 8.46 8.07 1ar731 SER 10 HA -0.00 -0.01 0.48 -0.75 4.49 4.20 1ar731 SER 10 HB2 0.00 0.00 0.09 -0.04 3.95 4.01 1ar731 SER 10 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 1ar731 ASN 11 H -0.00 0.13 0.21 -0.55 8.53 8.32 1ar731 ASN 11 HA 0.01 0.02 0.35 -0.75 4.76 4.39 1ar731 ASN 11 HB2 0.01 0.25 0.06 -0.04 2.88 3.16 1ar731 ASN 11 HB3 0.02 -0.02 0.15 -0.04 2.79 2.89 1ar731 ASN 11 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1ar731 ASN 11 HD22 0.00 0.07 -0.23 -0.04 7.74 7.54 1ar731 GLN 12 H 0.05 0.41 -0.39 -0.55 8.47 7.99 1ar731 GLN 12 HA 0.07 0.09 0.59 -0.75 4.36 4.35 1ar731 GLN 12 HB2 0.04 -0.05 0.03 -0.04 2.15 2.13 1ar731 GLN 12 HB3 0.04 0.00 0.00 -0.04 2.02 2.03 1ar731 GLN 12 HG2 0.09 0.15 0.05 -0.04 2.40 2.65 1ar731 GLN 12 HG3 0.09 -0.15 -0.36 -0.04 2.39 1.93 1ar731 GLN 12 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.97 1ar731 GLN 12 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.70 1ar731 TYR 13 H 0.13 0.17 0.10 -0.55 8.29 8.14 1ar731 TYR 13 HA 0.06 0.19 0.85 -0.75 4.56 4.91 1ar731 TYR 13 HB2 0.03 0.09 -0.03 -0.04 3.06 3.11 1ar731 TYR 13 HB3 0.02 -0.02 0.15 -0.04 2.98 3.09 1ar731 TYR 13 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1ar731 TYR 13 HE2 0.01 0.05 -0.12 -0.04 6.85 6.75 1ar731 LEU 14 H 0.14 0.24 -0.05 -0.55 8.37 8.15 1ar731 LEU 14 HA -0.18 0.12 0.75 -0.75 4.35 4.29 1ar731 LEU 14 HB2 -0.01 0.06 0.03 -0.04 1.64 1.67 1ar731 LEU 14 HB3 0.03 0.02 0.14 -0.04 1.64 1.79 1ar731 LEU 14 HG -0.07 -0.22 -0.22 -0.04 1.64 1.09 1ar731 LEU 14 HD13 -0.07 0.02 0.01 -0.04 0.93 0.85 1ar731 LEU 14 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 1ar731 THR 15 H -0.33 0.21 0.14 -0.55 8.28 7.75 1ar731 THR 15 HA -0.14 0.10 0.26 -0.75 4.39 3.85 1ar731 THR 15 HB -0.08 0.05 0.10 -0.04 4.32 4.35 1ar731 THR 15 HG23 -0.37 0.02 0.05 -0.04 1.22 0.87 1ar731 ALA 16 H -0.09 -0.05 -0.43 -0.55 8.40 7.27 1ar731 ALA 16 HA -0.05 0.23 0.79 -0.75 4.34 4.56 1ar731 ALA 16 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.34 1ar731 ASP 17 H -0.05 0.54 -0.20 -0.55 8.40 8.15 1ar731 ASP 17 HA -0.23 0.04 0.37 -0.75 4.63 4.06 1ar731 ASP 17 HB2 -0.65 -0.10 0.09 -0.04 2.71 2.00 1ar731 ASP 17 HB3 -0.06 -0.09 0.13 -0.04 2.70 2.64 1ar731 ASN 18 H -0.81 0.09 -0.02 -0.55 8.53 7.25 1ar731 ASN 18 HA -0.14 0.20 0.84 -0.75 4.76 4.91 1ar731 ASN 18 HB2 -0.14 0.12 -0.24 -0.04 2.88 2.57 1ar731 ASN 18 HB3 -0.20 -0.06 0.14 -0.04 2.79 2.63 1ar731 ASN 18 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.94 1ar731 ASN 18 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 1ar731 PHE 19 H -0.07 0.19 0.01 -0.55 8.34 7.92 1ar731 PHE 19 HA 0.01 0.22 1.12 -0.75 4.62 5.21 1ar731 PHE 19 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 1ar731 PHE 19 HB3 0.01 0.06 0.15 -0.04 3.06 3.23 1ar731 PHE 19 HD2 0.02 0.06 0.01 -0.04 7.28 7.33 1ar731 PHE 19 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1ar731 PHE 19 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 1ar731 GLN 20 H 0.18 0.07 0.15 -0.55 8.47 8.33 1ar731 GLN 20 HA 0.06 0.12 0.66 -0.75 4.36 4.44 1ar731 GLN 20 HB2 0.05 -0.03 0.06 -0.04 2.15 2.19 1ar731 GLN 20 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1ar731 GLN 20 HG2 0.04 0.04 0.03 -0.04 2.40 2.47 1ar731 GLN 20 HG3 0.07 -0.03 0.04 -0.04 2.39 2.44 1ar731 GLN 20 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 1ar731 GLN 20 HE22 0.05 0.01 0.02 -0.04 7.69 7.73 1ar731 SER 21 H 0.02 0.25 0.17 -0.55 8.46 8.37 1ar731 SER 21 HA 0.01 0.12 0.42 -0.75 4.49 4.28 1ar731 SER 21 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1ar731 SER 21 HB3 0.03 0.09 -0.22 -0.04 3.93 3.79 1ar731 PRO 22 HA -0.00 0.03 0.44 -0.51 4.44 4.39 1ar731 PRO 22 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.18 1ar731 PRO 22 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ar731 PRO 22 HG2 -0.01 0.04 0.05 -0.04 2.03 2.06 1ar731 PRO 22 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ar731 PRO 22 HD2 -0.01 0.12 0.19 -0.04 3.68 3.93 1ar731 PRO 22 HD3 -0.01 0.13 0.15 -0.04 3.65 3.88 1ar731 CYS 23 H -0.00 0.10 0.16 -0.55 8.50 8.21 1ar731 CYS 23 HA -0.02 0.16 0.84 -0.75 4.58 4.80 1ar731 CYS 23 HB2 -0.00 0.06 0.09 -0.04 2.97 3.07 1ar731 CYS 23 HB3 0.00 -0.03 0.10 -0.04 2.97 3.00 1ar731 ALA 24 H -0.03 0.19 0.14 -0.55 8.40 8.15 1ar731 ALA 24 HA -0.01 0.13 0.52 -0.75 4.34 4.22 1ar731 ALA 24 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1ar731 LEU 25 H -0.03 0.02 -0.31 -0.55 8.37 7.51 1ar731 LEU 25 HA 0.03 0.25 0.84 -0.75 4.35 4.72 1ar731 LEU 25 HB2 -0.12 -0.05 0.12 -0.04 1.64 1.55 1ar731 LEU 25 HB3 0.07 0.02 0.09 -0.04 1.64 1.78 1ar731 LEU 25 HG -0.06 -0.10 -0.32 -0.04 1.64 1.13 1ar731 LEU 25 HD13 -0.18 -0.00 -0.03 -0.04 0.93 0.67 1ar731 LEU 25 HD23 0.04 0.06 -0.01 -0.04 0.89 0.94 1ar731 PRO 26 HA 0.04 -0.00 0.41 -0.51 4.44 4.37 1ar731 PRO 26 HB2 0.03 0.03 -0.05 -0.04 2.28 2.24 1ar731 PRO 26 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 1ar731 PRO 26 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1ar731 PRO 26 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1ar731 PRO 26 HD2 0.03 0.14 0.03 -0.04 3.68 3.84 1ar731 PRO 26 HD3 0.01 0.23 -0.53 -0.04 3.65 3.32 1ar731 GLU 27 H 0.05 0.10 0.16 -0.55 8.60 8.35 1ar731 GLU 27 HA 0.05 0.01 0.32 -0.75 4.29 3.92 1ar731 GLU 27 HB2 0.03 0.14 -0.20 -0.04 2.09 2.02 1ar731 GLU 27 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1ar731 GLU 27 HG2 0.02 -0.07 -0.10 -0.04 2.34 2.14 1ar731 GLU 27 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1ar731 PHE 28 H 0.20 0.21 -0.53 -0.55 8.34 7.67 1ar731 PHE 28 HA -0.00 0.01 0.47 -0.75 4.62 4.35 1ar731 PHE 28 HB2 -0.00 0.12 0.03 -0.04 3.15 3.26 1ar731 PHE 28 HB3 -0.00 -0.06 0.06 -0.04 3.06 3.02 1ar731 PHE 28 HD2 -0.00 -0.04 -0.24 -0.04 7.28 6.96 1ar731 PHE 28 HE2 -0.00 -0.04 -0.10 -0.04 7.38 7.20 1ar731 PHE 28 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.22 1ar731 ASP 29 H -0.49 0.11 0.13 -0.55 8.40 7.61 1ar731 ASP 29 HA -0.09 0.10 0.59 -0.75 4.63 4.47 1ar731 ASP 29 HB2 -0.18 0.02 0.14 -0.04 2.71 2.65 1ar731 ASP 29 HB3 -0.32 -0.04 0.20 -0.04 2.70 2.50 1ar731 VAL 30 H 0.10 0.24 0.14 -0.55 8.24 8.17 1ar731 VAL 30 HA 0.30 -0.01 0.40 -0.75 4.13 4.07 1ar731 VAL 30 HB 0.09 -0.04 0.05 -0.04 2.12 2.18 1ar731 VAL 30 HG13 0.09 0.04 -0.15 -0.04 0.97 0.91 1ar731 VAL 30 HG23 0.23 0.03 0.01 -0.04 0.95 1.17 1ar731 THR 31 H 0.12 0.06 0.16 -0.55 8.28 8.06 1ar731 THR 31 HA 0.01 0.10 0.66 -0.75 4.39 4.41 1ar731 THR 31 HB 0.05 -0.07 0.14 -0.04 4.32 4.41 1ar731 THR 31 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 1ar731 PRO 32 HA 0.02 0.06 0.47 -0.51 4.44 4.47 1ar731 PRO 32 HB2 0.01 0.15 -0.05 -0.04 2.28 2.34 1ar731 PRO 32 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1ar731 PRO 32 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1ar731 PRO 32 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1ar731 PRO 32 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 1ar731 PRO 32 HD3 0.00 0.26 0.28 -0.04 3.65 4.16 1ar731 PRO 33 HA 0.01 0.09 0.57 -0.51 4.44 4.60 1ar731 PRO 33 HB2 0.00 0.03 -0.03 -0.04 2.28 2.23 1ar731 PRO 33 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1ar731 PRO 33 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 1ar731 PRO 33 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1ar731 PRO 33 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 1ar731 PRO 33 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1ar731 ILE 34 H 0.00 0.16 0.19 -0.55 8.25 8.06 1ar731 ILE 34 HA 0.00 0.21 0.67 -0.75 4.18 4.31 1ar731 ILE 34 HB 0.00 -0.04 0.02 -0.04 1.89 1.82 1ar731 ILE 34 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 1ar731 ILE 34 HG13 0.00 -0.05 -0.28 -0.04 1.21 0.84 1ar731 ILE 34 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 1ar731 ILE 34 HD13 0.00 0.01 -0.06 -0.04 0.88 0.78 1ar731 ASP 35 H -0.00 0.15 0.01 -0.55 8.40 8.01 1ar731 ASP 35 HA -0.00 0.14 0.46 -0.75 4.63 4.47 1ar731 ASP 35 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1ar731 ASP 35 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 1ar731 ILE 36 H -0.00 0.41 0.14 -0.55 8.25 8.25 1ar731 ILE 36 HA -0.00 0.06 0.51 -0.75 4.18 3.99 1ar731 ILE 36 HB -0.00 -0.03 0.08 -0.04 1.89 1.89 1ar731 ILE 36 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 1ar731 ILE 36 HG13 -0.00 0.07 0.01 -0.04 1.21 1.24 1ar731 ILE 36 HG23 -0.00 0.06 -0.01 -0.04 0.93 0.93 1ar731 ILE 36 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 1ar731 PRO 37 HA -0.01 0.04 0.72 -0.51 4.44 4.68 1ar731 PRO 37 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.25 1ar731 PRO 37 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1ar731 PRO 37 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 1ar731 PRO 37 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1ar731 PRO 37 HD2 -0.00 0.05 0.25 -0.04 3.68 3.93 1ar731 PRO 37 HD3 -0.00 0.33 0.25 -0.04 3.65 4.19 1ar731 GLY 38 H -0.01 0.09 0.14 -0.55 8.43 8.10 1ar731 GLY 38 HA2 -0.01 0.01 0.27 -0.51 4.01 3.76 1ar731 GLY 38 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 1ar731 GLU 39 H -0.01 0.04 -0.03 -0.55 8.60 8.06 1ar731 GLU 39 HA -0.01 0.11 0.53 -0.75 4.29 4.16 1ar731 GLU 39 HB2 -0.01 0.09 0.04 -0.04 2.09 2.17 1ar731 GLU 39 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1ar731 GLU 39 HG2 -0.01 0.03 -0.27 -0.04 2.34 2.06 1ar731 GLU 39 HG3 -0.01 0.00 0.05 -0.04 2.34 2.35 1ar731 VAL 40 H -0.01 0.20 0.17 -0.55 8.24 8.05 1ar731 VAL 40 HA -0.01 0.15 0.94 -0.75 4.13 4.45 1ar731 VAL 40 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1ar731 VAL 40 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.74 1ar731 VAL 40 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.84 1ar731 LYS 41 H -0.01 0.11 0.12 -0.55 8.42 8.08 1ar731 LYS 41 HA -0.01 0.30 1.08 -0.75 4.32 4.93 1ar731 LYS 41 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.86 1ar731 LYS 41 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1ar731 LYS 41 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.23 1ar731 LYS 41 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1ar731 LYS 41 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1ar731 LYS 41 HD3 -0.01 0.05 -0.20 -0.04 1.68 1.49 1ar731 LYS 41 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1ar731 LYS 41 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ar731 ASN 42 H -0.01 0.12 0.10 -0.55 8.53 8.19 1ar731 ASN 42 HA -0.00 0.22 0.81 -0.75 4.76 5.03 1ar731 ASN 42 HB2 -0.01 0.12 -0.26 -0.04 2.88 2.69 1ar731 ASN 42 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.71 1ar731 ASN 42 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 1ar731 ASN 42 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 1ar731 MET 43 H 0.01 0.26 0.11 -0.55 8.47 8.30 1ar731 MET 43 HA -0.00 0.07 0.31 -0.75 4.52 4.15 1ar731 MET 43 HB2 0.03 0.02 0.08 -0.04 2.15 2.25 1ar731 MET 43 HB3 0.05 0.05 0.05 -0.04 2.03 2.14 1ar731 MET 43 HG2 0.03 -0.02 0.07 -0.04 2.63 2.67 1ar731 MET 43 HG3 0.09 0.09 0.02 -0.04 2.56 2.72 1ar731 MET 43 HE3 -0.04 0.02 -0.00 -0.04 2.10 2.04 1ar731 MET 44 H -0.01 0.09 -0.31 -0.55 8.47 7.70 1ar731 MET 44 HA -0.00 0.06 0.33 -0.75 4.52 4.16 1ar731 MET 44 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 1ar731 MET 44 HB3 0.03 0.11 -0.00 -0.04 2.03 2.13 1ar731 MET 44 HG2 -0.02 -0.11 0.01 -0.04 2.63 2.47 1ar731 MET 44 HG3 0.02 0.14 0.06 -0.04 2.56 2.74 1ar731 MET 44 HE3 0.01 -0.01 -0.23 -0.04 2.10 1.83 1ar731 GLU 45 H -0.02 0.39 -0.26 -0.55 8.60 8.16 1ar731 GLU 45 HA -0.03 0.06 0.39 -0.75 4.29 3.96 1ar731 GLU 45 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 1ar731 GLU 45 HB3 -0.03 0.02 0.04 -0.04 1.99 1.99 1ar731 GLU 45 HG2 -0.02 0.04 0.06 -0.04 2.34 2.38 1ar731 GLU 45 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.35 1ar731 LEU 46 H -0.02 0.27 -0.19 -0.55 8.37 7.88 1ar731 LEU 46 HA -0.04 0.04 0.26 -0.75 4.35 3.86 1ar731 LEU 46 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 1ar731 LEU 46 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 1ar731 LEU 46 HG -0.02 -0.02 0.08 -0.04 1.64 1.64 1ar731 LEU 46 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1ar731 LEU 46 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1ar731 ALA 47 H -0.05 0.25 -0.20 -0.55 8.40 7.86 1ar731 ALA 47 HA -0.12 0.00 0.25 -0.75 4.34 3.72 1ar731 ALA 47 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 1ar731 GLU 48 H -0.08 0.41 -0.45 -0.55 8.60 7.93 1ar731 GLU 48 HA -0.15 0.02 0.74 -0.75 4.29 4.15 1ar731 GLU 48 HB2 -0.06 0.11 0.09 -0.04 2.09 2.19 1ar731 GLU 48 HB3 -0.07 -0.09 0.09 -0.04 1.99 1.88 1ar731 GLU 48 HG2 -0.09 0.09 -0.19 -0.04 2.34 2.11 1ar731 GLU 48 HG3 -0.06 0.24 -0.06 -0.04 2.34 2.42 1ar731 ILE 49 H -0.08 0.46 -0.22 -0.55 8.25 7.86 1ar731 ILE 49 HA -0.08 0.01 0.71 -0.75 4.18 4.07 1ar731 ILE 49 HB -0.06 0.07 0.12 -0.04 1.89 1.98 1ar731 ILE 49 HG12 -0.05 -0.06 0.00 -0.04 1.49 1.34 1ar731 ILE 49 HG13 -0.06 0.11 0.04 -0.04 1.21 1.26 1ar731 ILE 49 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.78 1ar731 ILE 49 HD13 -0.04 -0.03 0.01 -0.04 0.88 0.79 1ar731 ASP 50 H -0.10 0.07 0.11 -0.55 8.40 7.93 1ar731 ASP 50 HA -0.07 0.21 0.43 -0.75 4.63 4.44 1ar731 ASP 50 HB2 -0.16 -0.05 0.11 -0.04 2.71 2.57 1ar731 ASP 50 HB3 -0.07 -0.02 -0.14 -0.04 2.70 2.42 1ar731 THR 51 H -0.02 0.48 0.42 -0.55 8.28 8.61 1ar731 THR 51 HA 0.11 0.20 0.73 -0.75 4.39 4.68 1ar731 THR 51 HB -0.02 0.02 0.23 -0.04 4.32 4.50 1ar731 THR 51 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 1ar731 MET 52 H -0.09 0.11 0.16 -0.55 8.47 8.11 1ar731 MET 52 HA -0.73 0.28 0.82 -0.75 4.52 4.14 1ar731 MET 52 HB2 -0.39 -0.05 0.10 -0.04 2.15 1.77 1ar731 MET 52 HB3 -0.50 -0.03 0.13 -0.04 2.03 1.59 1ar731 MET 52 HG2 -0.29 0.09 -0.04 -0.04 2.63 2.36 1ar731 MET 52 HG3 -0.93 0.05 0.11 -0.04 2.56 1.74 1ar731 MET 52 HE3 -0.74 -0.01 -0.01 -0.04 2.10 1.29 1ar731 ILE 53 H -0.34 0.63 0.38 -0.55 8.25 8.37 1ar731 ILE 53 HA -0.15 0.21 0.62 -0.75 4.18 4.10 1ar731 ILE 53 HB -0.87 -0.09 0.08 -0.04 1.89 0.97 1ar731 ILE 53 HG12 -0.24 0.04 -0.10 -0.04 1.49 1.15 1ar731 ILE 53 HG13 -0.26 0.02 -0.08 -0.04 1.21 0.85 1ar731 ILE 53 HG23 -0.89 0.04 -0.27 -0.04 0.93 -0.23 1ar731 ILE 53 HD13 -0.03 -0.03 -0.31 -0.04 0.88 0.47 1ar731 PRO 54 HA -0.31 0.10 0.29 -0.51 4.44 4.01 1ar731 PRO 54 HB2 -0.16 -0.03 0.13 -0.04 2.28 2.18 1ar731 PRO 54 HB3 -0.52 -0.04 -0.01 -0.04 2.02 1.41 1ar731 PRO 54 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1ar731 PRO 54 HG3 0.01 0.01 0.01 -0.04 2.03 2.03 1ar731 PRO 54 HD2 -0.09 0.42 0.24 -0.04 3.68 4.21 1ar731 PRO 54 HD3 0.11 0.28 0.26 -0.04 3.65 4.25 1ar731 PHE 55 H 0.10 0.44 -0.04 -0.55 8.34 8.28 1ar731 PHE 55 HA 0.02 -0.02 0.31 -0.75 4.62 4.18 1ar731 PHE 55 HB2 0.05 0.08 0.01 -0.04 3.15 3.24 1ar731 PHE 55 HB3 0.04 -0.05 -0.11 -0.04 3.06 2.90 1ar731 PHE 55 HD2 0.08 0.07 -0.01 -0.04 7.28 7.37 1ar731 PHE 55 HE2 0.09 -0.07 -0.08 -0.04 7.38 7.27 1ar731 PHE 55 HZ 0.19 -0.02 -0.14 -0.04 7.32 7.30 1ar731 ASP 56 H 0.10 0.64 -0.07 -0.55 8.40 8.52 1ar731 ASP 56 HA 0.06 0.15 0.81 -0.75 4.63 4.89 1ar731 ASP 56 HB2 0.07 0.07 0.02 -0.04 2.71 2.82 1ar731 ASP 56 HB3 0.02 0.05 0.19 -0.04 2.70 2.92 1ar731 LEU 57 H 0.03 0.38 -0.02 -0.55 8.37 8.21 1ar731 LEU 57 HA -0.03 0.12 0.55 -0.75 4.35 4.24 1ar731 LEU 57 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1ar731 LEU 57 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.71 1ar731 LEU 57 HG -0.01 0.24 -0.17 -0.04 1.64 1.66 1ar731 LEU 57 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1ar731 LEU 57 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1ar731 SER 58 H 0.00 0.21 -0.59 -0.55 8.46 7.53 1ar731 SER 58 HA 0.00 0.11 0.49 -0.75 4.49 4.34 1ar731 SER 58 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 1ar731 SER 58 HB3 0.00 0.10 0.06 -0.04 3.93 4.05 1ar731 ALA 59 H -0.00 0.13 0.16 -0.55 8.40 8.15 1ar731 ALA 59 HA -0.01 0.13 0.27 -0.75 4.34 3.98 1ar731 ALA 59 HB3 -0.00 0.00 0.12 -0.04 1.41 1.48 1ar731 THR 60 H -0.01 -0.03 -0.24 -0.55 8.28 7.46 1ar731 THR 60 HA -0.01 0.26 0.76 -0.75 4.39 4.64 1ar731 THR 60 HB -0.00 0.03 0.03 -0.04 4.32 4.33 1ar731 THR 60 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 1ar731 LYS 61 H -0.01 0.02 -0.25 -0.55 8.42 7.62 1ar731 LYS 61 HA -0.02 0.14 0.83 -0.75 4.32 4.51 1ar731 LYS 61 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1ar731 LYS 61 HB3 -0.02 0.02 -0.14 -0.04 1.79 1.61 1ar731 LYS 61 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.31 1ar731 LYS 61 HG3 -0.00 -0.11 -0.15 -0.04 1.46 1.16 1ar731 LYS 61 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 1ar731 LYS 61 HD3 0.00 0.15 -0.10 -0.04 1.68 1.70 1ar731 LYS 61 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1ar731 LYS 61 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1ar731 LYS 62 H -0.03 0.59 -0.12 -0.55 8.42 8.32 1ar731 LYS 62 HA -0.08 -0.01 0.36 -0.75 4.32 3.84 1ar731 LYS 62 HB2 -0.05 -0.05 -0.01 -0.04 1.87 1.73 1ar731 LYS 62 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 1ar731 LYS 62 HG2 -0.02 0.18 -0.15 -0.04 1.46 1.43 1ar731 LYS 62 HG3 -0.03 0.02 -0.16 -0.04 1.46 1.25 1ar731 LYS 62 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.47 1ar731 LYS 62 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.55 1ar731 LYS 62 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.79 1ar731 LYS 62 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 1ar731 ASN 63 H -0.10 0.10 0.14 -0.55 8.53 8.13 1ar731 ASN 63 HA -0.07 -0.01 0.35 -0.75 4.76 4.27 1ar731 ASN 63 HB2 -0.04 0.19 -0.01 -0.04 2.88 2.98 1ar731 ASN 63 HB3 -0.04 -0.04 0.19 -0.04 2.79 2.85 1ar731 ASN 63 HD21 -0.05 -0.01 -0.09 -0.04 7.03 6.84 1ar731 ASN 63 HD22 -0.04 0.08 -0.23 -0.04 7.74 7.51 1ar731 THR 64 H -0.08 0.26 -0.14 -0.55 8.28 7.77 1ar731 THR 64 HA -0.01 0.16 0.43 -0.75 4.39 4.22 1ar731 THR 64 HB -0.00 -0.13 0.18 -0.04 4.32 4.33 1ar731 THR 64 HG23 -0.02 0.11 -0.21 -0.04 1.22 1.07 1ar731 MET 65 H 0.03 0.18 0.13 -0.55 8.47 8.27 1ar731 MET 65 HA 0.16 0.09 0.39 -0.75 4.52 4.41 1ar731 MET 65 HB2 0.05 -0.01 0.15 -0.04 2.15 2.30 1ar731 MET 65 HB3 0.09 0.03 0.06 -0.04 2.03 2.16 1ar731 MET 65 HG2 0.08 -0.01 0.04 -0.04 2.63 2.69 1ar731 MET 65 HG3 0.05 0.02 0.06 -0.04 2.56 2.65 1ar731 MET 65 HE3 0.10 0.01 -0.02 -0.04 2.10 2.15 1ar731 GLU 66 H 0.01 0.09 -0.25 -0.55 8.60 7.90 1ar731 GLU 66 HA 0.04 0.03 0.27 -0.75 4.29 3.88 1ar731 GLU 66 HB2 -0.00 0.10 0.09 -0.04 2.09 2.24 1ar731 GLU 66 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1ar731 GLU 66 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 1ar731 GLU 66 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 1ar731 MET 67 H -0.09 0.41 -0.34 -0.55 8.47 7.90 1ar731 MET 67 HA -0.06 0.15 0.27 -0.75 4.52 4.12 1ar731 MET 67 HB2 -0.20 -0.06 -0.18 -0.04 2.15 1.67 1ar731 MET 67 HB3 -0.16 0.14 -0.05 -0.04 2.03 1.92 1ar731 MET 67 HG2 -0.46 0.32 0.08 -0.04 2.63 2.53 1ar731 MET 67 HG3 -1.05 -0.03 -0.23 -0.04 2.56 1.21 1ar731 MET 67 HE3 -0.22 0.01 -0.04 -0.04 2.10 1.81 1ar731 TYR 68 H -0.03 0.41 -0.27 -0.55 8.29 7.85 1ar731 TYR 68 HA 0.03 0.17 0.79 -0.75 4.56 4.80 1ar731 TYR 68 HB2 -0.00 0.10 0.08 -0.04 3.06 3.19 1ar731 TYR 68 HB3 -0.03 -0.07 0.10 -0.04 2.98 2.94 1ar731 TYR 68 HD2 -0.06 0.10 -0.30 -0.04 7.15 6.85 1ar731 TYR 68 HE2 -0.05 0.06 -0.11 -0.04 6.85 6.72 1ar731 ARG 69 H 0.09 0.49 -0.22 -0.55 8.46 8.27 1ar731 ARG 69 HA 0.12 0.18 0.80 -0.75 4.34 4.68 1ar731 ARG 69 HB2 0.05 0.06 0.17 -0.04 1.90 2.14 1ar731 ARG 69 HB3 0.05 -0.06 -0.07 -0.04 1.80 1.68 1ar731 ARG 69 HG2 0.07 0.00 -0.12 -0.04 1.67 1.58 1ar731 ARG 69 HG3 0.11 -0.03 -0.15 -0.04 1.67 1.56 1ar731 ARG 69 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.15 1ar731 ARG 69 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.13 1ar731 VAL 70 H 0.10 0.63 0.33 -0.55 8.24 8.75 1ar731 VAL 70 HA 0.02 0.14 0.92 -0.75 4.13 4.44 1ar731 VAL 70 HB -0.00 -0.04 0.19 -0.04 2.12 2.23 1ar731 VAL 70 HG13 -0.14 0.01 -0.16 -0.04 0.97 0.64 1ar731 VAL 70 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.73 1ar731 ARG 71 H 0.01 0.18 0.11 -0.55 8.46 8.21 1ar731 ARG 71 HA 0.01 0.14 0.69 -0.75 4.34 4.44 1ar731 ARG 71 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 1ar731 ARG 71 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1ar731 ARG 71 HG2 0.02 -0.03 -0.11 -0.04 1.67 1.51 1ar731 ARG 71 HG3 0.02 0.14 0.07 -0.04 1.67 1.86 1ar731 ARG 71 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1ar731 ARG 71 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.06 1ar731 LEU 72 H 0.03 0.79 0.48 -0.55 8.37 9.12 1ar731 LEU 72 HA 0.13 0.21 0.94 -0.75 4.35 4.88 1ar731 LEU 72 HB2 0.12 -0.04 -0.02 -0.04 1.64 1.66 1ar731 LEU 72 HB3 0.21 -0.01 0.11 -0.04 1.64 1.91 1ar731 LEU 72 HG 0.03 0.05 -0.12 -0.04 1.64 1.56 1ar731 LEU 72 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 1ar731 LEU 72 HD23 -0.18 0.03 -0.15 -0.04 0.89 0.55 1ar731 SER 73 H 0.20 0.28 0.24 -0.55 8.46 8.64 1ar731 SER 73 HA 0.05 0.21 0.76 -0.75 4.49 4.76 1ar731 SER 73 HB2 0.01 0.06 0.20 -0.04 3.95 4.17 1ar731 SER 73 HB3 0.03 0.02 -0.12 -0.04 3.93 3.81 1ar731 ASP 74 H 0.01 0.48 0.26 -0.55 8.40 8.59 1ar731 ASP 74 HA -0.02 0.15 0.69 -0.75 4.63 4.69 1ar731 ASP 74 HB2 -0.01 0.12 0.18 -0.04 2.71 2.97 1ar731 ASP 74 HB3 0.02 -0.04 0.05 -0.04 2.70 2.68 1ar731 LYS 75 H -0.09 -0.03 -0.53 -0.55 8.42 7.22 1ar731 LYS 75 HA -0.07 0.03 0.46 -0.75 4.32 3.98 1ar731 LYS 75 HB2 -0.11 0.07 0.07 -0.04 1.87 1.85 1ar731 LYS 75 HB3 -0.08 -0.09 0.07 -0.04 1.79 1.66 1ar731 LYS 75 HG2 -0.19 -0.06 -0.01 -0.04 1.46 1.16 1ar731 LYS 75 HG3 -0.35 0.11 -0.13 -0.04 1.46 1.05 1ar731 LYS 75 HD2 -0.12 0.04 -0.03 -0.04 1.69 1.53 1ar731 LYS 75 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.50 1ar731 LYS 75 HE2 -0.07 -0.05 0.02 -0.04 2.99 2.84 1ar731 LYS 75 HE3 -0.30 0.02 -0.01 -0.04 2.99 2.66 1ar731 PRO 76 HA -0.05 0.01 0.49 -0.51 4.44 4.39 1ar731 PRO 76 HB2 -0.04 0.09 0.02 -0.04 2.28 2.31 1ar731 PRO 76 HB3 -0.03 -0.01 0.15 -0.04 2.02 2.09 1ar731 PRO 76 HG2 -0.04 0.01 0.09 -0.04 2.03 2.04 1ar731 PRO 76 HG3 -0.03 0.02 0.11 -0.04 2.03 2.08 1ar731 PRO 76 HD2 -0.07 0.04 0.22 -0.04 3.68 3.83 1ar731 PRO 76 HD3 -0.05 0.14 0.21 -0.04 3.65 3.91 1ar731 HIS 77 H 0.04 0.03 0.14 -0.55 8.41 8.07 1ar731 HIS 77 HA -0.13 0.10 0.53 -0.75 4.63 4.38 1ar731 HIS 77 HB2 -0.04 0.02 0.06 -0.04 3.26 3.26 1ar731 HIS 77 HB3 -0.03 -0.12 0.07 -0.04 3.20 3.07 1ar731 HIS 77 HD2 -0.01 -0.12 -0.24 -0.04 6.97 6.56 1ar731 HIS 77 HE1 0.07 0.21 0.05 -0.04 7.75 8.04 1ar731 THR 78 H -0.55 0.23 0.30 -0.55 8.28 7.71 1ar731 THR 78 HA -0.25 0.15 0.77 -0.75 4.39 4.29 1ar731 THR 78 HB -0.14 0.14 0.01 -0.04 4.32 4.29 1ar731 THR 78 HG23 -0.09 0.04 0.05 -0.04 1.22 1.17 1ar731 ASP 79 H -0.07 0.16 0.14 -0.55 8.40 8.08 1ar731 ASP 79 HA 0.07 0.30 1.00 -0.75 4.63 5.25 1ar731 ASP 79 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 1ar731 ASP 79 HB3 0.01 -0.27 0.30 -0.04 2.70 2.70 1ar731 ASP 80 H 0.04 0.03 -0.23 -0.55 8.40 7.70 1ar731 ASP 80 HA 0.17 0.31 0.88 -0.75 4.63 5.24 1ar731 ASP 80 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1ar731 ASP 80 HB3 0.02 0.13 0.01 -0.04 2.70 2.81 1ar731 PRO 81 HA -1.08 0.05 0.21 -0.51 4.44 3.11 1ar731 PRO 81 HB2 -0.28 -0.03 -0.21 -0.04 2.28 1.72 1ar731 PRO 81 HB3 -0.65 0.05 -0.02 -0.04 2.02 1.36 1ar731 PRO 81 HG2 -0.08 -0.01 0.03 -0.04 2.03 1.94 1ar731 PRO 81 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1ar731 PRO 81 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1ar731 PRO 81 HD3 0.14 0.44 0.28 -0.04 3.65 4.47 1ar731 ILE 82 H -0.49 0.63 0.41 -0.55 8.25 8.25 1ar731 ILE 82 HA -0.15 0.10 0.75 -0.75 4.18 4.13 1ar731 ILE 82 HB -0.38 -0.02 0.02 -0.04 1.89 1.48 1ar731 ILE 82 HG12 -0.38 0.03 0.02 -0.04 1.49 1.12 1ar731 ILE 82 HG13 -0.39 0.00 0.00 -0.04 1.21 0.78 1ar731 ILE 82 HG23 -0.24 0.00 -0.18 -0.04 0.93 0.47 1ar731 ILE 82 HD13 -0.96 -0.02 -0.26 -0.04 0.88 -0.40 1ar731 LEU 83 H -0.34 0.21 0.20 -0.55 8.37 7.89 1ar731 LEU 83 HA -0.12 0.17 0.49 -0.75 4.35 4.13 1ar731 LEU 83 HB2 -0.11 0.03 -0.01 -0.04 1.64 1.51 1ar731 LEU 83 HB3 -0.25 0.12 -0.18 -0.04 1.64 1.29 1ar731 LEU 83 HG -0.32 -0.13 -0.06 -0.04 1.64 1.08 1ar731 LEU 83 HD13 -0.05 0.01 -0.40 -0.04 0.93 0.46 1ar731 LEU 83 HD23 -0.83 0.01 -0.17 -0.04 0.89 -0.15 1ar731 CYS 84 H -0.01 0.27 0.15 -0.55 8.50 8.36 1ar731 CYS 84 HA -0.01 0.27 1.02 -0.75 4.58 5.11 1ar731 CYS 84 HB2 0.01 -0.05 0.06 -0.04 2.97 2.95 1ar731 CYS 84 HB3 0.03 0.02 -0.01 -0.04 2.97 2.97 1ar731 LEU 85 H 0.11 0.67 0.32 -0.55 8.37 8.92 1ar731 LEU 85 HA 0.12 0.08 0.90 -0.75 4.35 4.69 1ar731 LEU 85 HB2 0.18 -0.03 -0.39 -0.04 1.64 1.36 1ar731 LEU 85 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 1ar731 LEU 85 HG 0.19 0.03 -0.10 -0.04 1.64 1.71 1ar731 LEU 85 HD13 0.15 -0.01 -0.20 -0.04 0.93 0.84 1ar731 LEU 85 HD23 0.09 -0.04 -0.15 -0.04 0.89 0.75 1ar731 SER 86 H 0.11 0.11 0.16 -0.55 8.46 8.29 1ar731 SER 86 HA 0.15 0.30 1.08 -0.75 4.49 5.26 1ar731 SER 86 HB2 0.10 -0.07 0.18 -0.04 3.95 4.12 1ar731 SER 86 HB3 0.09 0.00 -0.02 -0.04 3.93 3.96 1ar731 LEU 87 H 0.04 0.79 0.15 -0.55 8.37 8.81 1ar731 LEU 87 HA 0.12 0.06 0.50 -0.75 4.35 4.27 1ar731 LEU 87 HB2 0.15 0.02 -0.22 -0.04 1.64 1.55 1ar731 LEU 87 HB3 0.16 -0.09 -0.13 -0.04 1.64 1.54 1ar731 LEU 87 HG 0.22 -0.03 -0.13 -0.04 1.64 1.66 1ar731 LEU 87 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.89 1ar731 LEU 87 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 1ar731 SER 88 H 0.07 0.55 -0.01 -0.55 8.46 8.53 1ar731 SER 88 HA 0.19 0.29 0.76 -0.75 4.49 4.97 1ar731 SER 88 HB2 0.07 -0.15 0.17 -0.04 3.95 4.00 1ar731 SER 88 HB3 0.11 0.03 0.01 -0.04 3.93 4.04 1ar731 PRO 89 HA -0.13 0.01 -0.04 -0.51 4.44 3.78 1ar731 PRO 89 HB2 -0.44 0.09 -0.20 -0.04 2.28 1.68 1ar731 PRO 89 HB3 -0.36 0.01 -0.08 -0.04 2.02 1.56 1ar731 PRO 89 HG2 -1.74 0.08 -0.11 -0.04 2.03 0.23 1ar731 PRO 89 HG3 -0.97 0.07 -0.12 -0.04 2.03 0.97 1ar731 PRO 89 HD2 -0.11 0.17 -0.02 -0.04 3.68 3.69 1ar731 PRO 89 HD3 -0.01 0.23 -0.29 -0.04 3.65 3.54 1ar731 ALA 90 H -0.10 0.06 -0.42 -0.55 8.40 7.40 1ar731 ALA 90 HA -0.10 0.23 0.83 -0.75 4.34 4.56 1ar731 ALA 90 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1ar731 SER 91 H 0.01 0.17 -0.19 -0.55 8.46 7.90 1ar731 SER 91 HA 0.02 0.29 0.98 -0.75 4.49 5.03 1ar731 SER 91 HB2 0.05 -0.07 -0.01 -0.04 3.95 3.88 1ar731 SER 91 HB3 0.06 0.10 -0.13 -0.04 3.93 3.92 1ar731 ASP 92 H 0.02 0.54 0.18 -0.55 8.40 8.58 1ar731 ASP 92 HA 0.03 0.10 0.55 -0.75 4.63 4.56 1ar731 ASP 92 HB2 0.05 0.01 0.19 -0.04 2.71 2.92 1ar731 ASP 92 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1ar731 PRO 93 HA -0.05 0.12 0.11 -0.51 4.44 4.11 1ar731 PRO 93 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 1ar731 PRO 93 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1ar731 PRO 93 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1ar731 PRO 93 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 1ar731 PRO 93 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 1ar731 PRO 93 HD3 0.02 0.19 0.33 -0.04 3.65 4.15 1ar731 ARG 94 H 0.00 0.03 -0.30 -0.55 8.46 7.63 1ar731 ARG 94 HA -0.04 0.24 0.61 -0.75 4.34 4.40 1ar731 ARG 94 HB2 -0.00 -0.10 -0.02 -0.04 1.90 1.74 1ar731 ARG 94 HB3 -0.14 -0.03 -0.13 -0.04 1.80 1.46 1ar731 ARG 94 HG2 0.01 0.33 0.10 -0.04 1.67 2.07 1ar731 ARG 94 HG3 0.02 -0.13 -0.03 -0.04 1.67 1.48 1ar731 ARG 94 HD2 0.16 -0.01 0.08 -0.04 3.22 3.41 1ar731 ARG 94 HD3 0.08 0.04 0.12 -0.04 3.22 3.42 1ar731 LEU 95 H -0.05 0.38 -0.22 -0.55 8.37 7.93 1ar731 LEU 95 HA -0.09 0.14 0.82 -0.75 4.35 4.46 1ar731 LEU 95 HB2 -0.05 0.06 -0.02 -0.04 1.64 1.60 1ar731 LEU 95 HB3 -0.09 0.02 0.01 -0.04 1.64 1.53 1ar731 LEU 95 HG 0.02 -0.09 -0.23 -0.04 1.64 1.29 1ar731 LEU 95 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.78 1ar731 LEU 95 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 1ar731 SER 96 H -0.12 0.55 -0.10 -0.55 8.46 8.24 1ar731 SER 96 HA -0.12 0.14 0.12 -0.75 4.49 3.87 1ar731 SER 96 HB2 -0.02 0.10 -0.05 -0.04 3.95 3.94 1ar731 SER 96 HB3 -0.11 -0.05 -0.45 -0.04 3.93 3.28 1ar731 HIS 97 H -0.16 0.12 -0.53 -0.55 8.41 7.28 1ar731 HIS 97 HA 0.09 0.24 1.01 -0.75 4.63 5.22 1ar731 HIS 97 HB2 0.01 0.03 -0.06 -0.04 3.26 3.20 1ar731 HIS 97 HB3 0.04 -0.04 0.11 -0.04 3.20 3.27 1ar731 HIS 97 HD2 -0.02 0.16 0.00 -0.04 6.97 7.06 1ar731 HIS 97 HE1 -0.33 -0.01 -0.08 -0.04 7.75 7.28 1ar731 THR 98 H -0.02 0.45 -0.11 -0.55 8.28 8.05 1ar731 THR 98 HA 0.01 0.15 0.58 -0.75 4.39 4.37 1ar731 THR 98 HB -0.09 -0.06 0.11 -0.04 4.32 4.23 1ar731 THR 98 HG23 -0.09 0.05 0.02 -0.04 1.22 1.16 1ar731 MET 99 H -0.03 0.16 0.13 -0.55 8.47 8.18 1ar731 MET 99 HA -0.00 0.08 0.37 -0.75 4.52 4.22 1ar731 MET 99 HB2 -0.02 0.01 0.13 -0.04 2.15 2.23 1ar731 MET 99 HB3 -0.05 0.07 0.13 -0.04 2.03 2.14 1ar731 MET 99 HG2 -0.03 0.05 -0.03 -0.04 2.63 2.59 1ar731 MET 99 HG3 -0.04 -0.01 -0.27 -0.04 2.56 2.20 1ar731 MET 99 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.05 1ar731 LEU 100 H -0.11 0.12 -0.19 -0.55 8.37 7.64 1ar731 LEU 100 HA -0.12 0.01 0.31 -0.75 4.35 3.80 1ar731 LEU 100 HB2 -0.25 0.13 0.04 -0.04 1.64 1.52 1ar731 LEU 100 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.34 1ar731 LEU 100 HG -0.25 0.01 -0.38 -0.04 1.64 0.98 1ar731 LEU 100 HD13 -0.61 -0.00 -0.09 -0.04 0.93 0.19 1ar731 LEU 100 HD23 -0.40 -0.00 -0.20 -0.04 0.89 0.24 1ar731 GLY 101 H -0.11 0.05 -0.36 -0.55 8.43 7.47 1ar731 GLY 101 HA2 -0.12 -0.00 0.12 -0.51 4.01 3.49 1ar731 GLY 101 HA3 -0.10 0.20 0.18 -0.51 4.01 3.77 1ar731 GLU 102 H -0.03 0.60 -0.27 -0.55 8.60 8.35 1ar731 GLU 102 HA -0.14 0.07 0.43 -0.75 4.29 3.89 1ar731 GLU 102 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 1ar731 GLU 102 HB3 0.08 -0.10 -0.05 -0.04 1.99 1.88 1ar731 GLU 102 HG2 0.06 0.20 -0.17 -0.04 2.34 2.39 1ar731 GLU 102 HG3 0.08 -0.08 -0.08 -0.04 2.34 2.22 1ar731 ILE 103 H 0.03 0.55 -0.16 -0.55 8.25 8.12 1ar731 ILE 103 HA 0.24 0.00 0.40 -0.75 4.18 4.07 1ar731 ILE 103 HB 0.05 0.10 0.10 -0.04 1.89 2.10 1ar731 ILE 103 HG12 0.06 -0.07 -0.01 -0.04 1.49 1.43 1ar731 ILE 103 HG13 0.05 0.09 0.02 -0.04 1.21 1.33 1ar731 ILE 103 HG23 0.14 -0.03 -0.17 -0.04 0.93 0.83 1ar731 ILE 103 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1ar731 LEU 104 H 0.04 0.65 -0.14 -0.55 8.37 8.37 1ar731 LEU 104 HA 0.22 -0.07 0.27 -0.75 4.35 4.02 1ar731 LEU 104 HB2 -0.04 0.20 0.04 -0.04 1.64 1.80 1ar731 LEU 104 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 1ar731 LEU 104 HG 0.17 -0.03 -0.11 -0.04 1.64 1.63 1ar731 LEU 104 HD13 0.20 0.01 -0.13 -0.04 0.93 0.96 1ar731 LEU 104 HD23 -0.33 -0.03 -0.25 -0.04 0.89 0.25 1ar731 ASN 105 H -0.06 0.44 -0.42 -0.55 8.53 7.94 1ar731 ASN 105 HA -0.08 0.13 0.63 -0.75 4.76 4.69 1ar731 ASN 105 HB2 -0.42 0.18 0.19 -0.04 2.88 2.78 1ar731 ASN 105 HB3 -0.44 -0.27 0.21 -0.04 2.79 2.25 1ar731 ASN 105 HD21 -0.12 0.37 0.22 -0.04 7.03 7.46 1ar731 ASN 105 HD22 -0.27 0.37 0.04 -0.04 7.74 7.83 1ar731 TYR 106 H 0.18 0.58 -0.36 -0.55 8.29 8.14 1ar731 TYR 106 HA -0.13 0.25 0.79 -0.75 4.56 4.71 1ar731 TYR 106 HB2 -0.06 0.12 0.13 -0.04 3.06 3.20 1ar731 TYR 106 HB3 -0.33 -0.14 0.21 -0.04 2.98 2.67 1ar731 TYR 106 HD2 -0.07 0.15 0.10 -0.04 7.15 7.29 1ar731 TYR 106 HE2 -0.03 -0.04 -0.01 -0.04 6.85 6.73 1ar731 TYR 107 H 0.15 0.59 -0.13 -0.55 8.29 8.34 1ar731 TYR 107 HA 0.02 0.17 0.76 -0.75 4.56 4.76 1ar731 TYR 107 HB2 0.10 0.04 0.01 -0.04 3.06 3.17 1ar731 TYR 107 HB3 0.05 0.01 0.05 -0.04 2.98 3.04 1ar731 TYR 107 HD2 0.05 0.04 -0.44 -0.04 7.15 6.76 1ar731 TYR 107 HE2 0.02 -0.07 -0.10 -0.04 6.85 6.66 1ar731 THR 108 H 0.02 0.59 0.31 -0.55 8.28 8.65 1ar731 THR 108 HA 0.03 0.10 0.73 -0.75 4.39 4.50 1ar731 THR 108 HB -0.58 -0.03 0.07 -0.04 4.32 3.74 1ar731 THR 108 HG23 -0.07 -0.04 0.02 -0.04 1.22 1.09 1ar731 HIS 109 H 0.09 0.42 0.19 -0.55 8.41 8.56 1ar731 HIS 109 HA 0.17 0.40 1.15 -0.75 4.63 5.59 1ar731 HIS 109 HB2 -0.24 -0.11 -0.01 -0.04 3.26 2.87 1ar731 HIS 109 HB3 0.00 0.00 -0.09 -0.04 3.20 3.08 1ar731 HIS 109 HD2 0.06 0.22 -0.22 -0.04 6.97 6.98 1ar731 HIS 109 HE1 -0.05 -0.03 -0.08 -0.04 7.75 7.55 1ar731 TRP 110 H 0.19 0.56 0.25 -0.55 7.97 8.43 1ar731 TRP 110 HA 0.02 0.27 1.07 -0.75 4.62 5.23 1ar731 TRP 110 HB2 -0.15 0.02 0.04 -0.04 3.23 3.10 1ar731 TRP 110 HB3 0.10 0.01 -0.17 -0.04 3.23 3.13 1ar731 TRP 110 HD1 0.15 0.03 -0.42 -0.04 7.22 6.94 1ar731 TRP 110 HE1 0.14 0.09 -0.11 -0.04 10.20 10.28 1ar731 TRP 110 HE3 -0.43 0.05 -0.34 -0.04 7.59 6.83 1ar731 TRP 110 HZ2 0.16 0.07 -0.04 -0.04 7.44 7.59 1ar731 TRP 110 HZ3 0.39 0.21 -0.16 -0.04 7.13 7.53 1ar731 TRP 110 HH2 0.24 0.03 -0.08 -0.04 7.19 7.35 1ar731 ALA 111 H -0.57 0.64 0.39 -0.55 8.40 8.30 1ar731 ALA 111 HA -1.63 0.08 0.62 -0.75 4.34 2.67 1ar731 ALA 111 HB3 -1.66 0.00 0.07 -0.04 1.41 -0.21 1ar731 GLY 112 H -2.38 0.14 0.14 -0.55 8.43 5.80 1ar731 GLY 112 HA2 -0.50 0.03 0.33 -0.51 4.01 3.36 1ar731 GLY 112 HA3 -0.32 0.22 0.97 -0.51 4.01 4.37 1ar731 SER 113 H 0.15 0.06 0.06 -0.55 8.46 8.18 1ar731 SER 113 HA 0.34 0.32 0.87 -0.75 4.49 5.27 1ar731 SER 113 HB2 0.12 -0.12 0.04 -0.04 3.95 3.95 1ar731 SER 113 HB3 0.14 0.20 0.02 -0.04 3.93 4.24 1ar731 LEU 114 H 0.14 0.64 0.29 -0.55 8.37 8.89 1ar731 LEU 114 HA -0.12 0.14 0.99 -0.75 4.35 4.61 1ar731 LEU 114 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.48 1ar731 LEU 114 HB3 -0.29 0.02 0.03 -0.04 1.64 1.35 1ar731 LEU 114 HG 0.22 0.05 -0.22 -0.04 1.64 1.65 1ar731 LEU 114 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.61 1ar731 LEU 114 HD23 -0.41 0.00 -0.19 -0.04 0.89 0.25 1ar731 LYS 115 H -0.26 0.66 0.31 -0.55 8.42 8.58 1ar731 LYS 115 HA 0.02 0.15 0.90 -0.75 4.32 4.63 1ar731 LYS 115 HB2 -0.04 0.02 -0.16 -0.04 1.87 1.65 1ar731 LYS 115 HB3 -0.02 -0.02 -0.18 -0.04 1.79 1.53 1ar731 LYS 115 HG2 -0.13 0.09 -0.22 -0.04 1.46 1.16 1ar731 LYS 115 HG3 -0.12 -0.03 -0.14 -0.04 1.46 1.12 1ar731 LYS 115 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 1ar731 LYS 115 HD3 -0.04 -0.05 -0.23 -0.04 1.68 1.31 1ar731 LYS 115 HE2 -0.05 -0.07 -0.11 -0.04 2.99 2.72 1ar731 LYS 115 HE3 -0.08 0.12 -0.36 -0.04 2.99 2.63 1ar731 PHE 116 H 0.22 0.62 0.29 -0.55 8.34 8.92 1ar731 PHE 116 HA -0.11 0.39 1.16 -0.75 4.62 5.30 1ar731 PHE 116 HB2 0.09 -0.02 0.15 -0.04 3.15 3.33 1ar731 PHE 116 HB3 -0.14 -0.01 -0.01 -0.04 3.06 2.85 1ar731 PHE 116 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 1ar731 PHE 116 HE2 -0.05 0.00 -0.17 -0.04 7.38 7.12 1ar731 PHE 116 HZ -0.04 -0.03 -0.17 -0.04 7.32 7.05 1ar731 THR 117 H -0.10 0.60 0.31 -0.55 8.28 8.54 1ar731 THR 117 HA -0.07 0.36 1.25 -0.75 4.39 5.18 1ar731 THR 117 HB -0.05 -0.05 0.03 -0.04 4.32 4.21 1ar731 THR 117 HG23 -0.10 -0.01 -0.31 -0.04 1.22 0.76 1ar731 PHE 118 H -0.08 0.57 0.32 -0.55 8.34 8.60 1ar731 PHE 118 HA 0.17 0.31 1.23 -0.75 4.62 5.58 1ar731 PHE 118 HB2 -0.53 -0.03 0.10 -0.04 3.15 2.65 1ar731 PHE 118 HB3 0.23 0.02 -0.03 -0.04 3.06 3.24 1ar731 PHE 118 HD2 0.05 0.06 -0.18 -0.04 7.28 7.17 1ar731 PHE 118 HE2 -0.11 0.01 -0.16 -0.04 7.38 7.08 1ar731 PHE 118 HZ 0.07 0.00 -0.18 -0.04 7.32 7.18 1ar731 LEU 119 H 0.38 0.80 0.37 -0.55 8.37 9.38 1ar731 LEU 119 HA 0.30 0.21 0.95 -0.75 4.35 5.06 1ar731 LEU 119 HB2 0.23 -0.02 -0.07 -0.04 1.64 1.75 1ar731 LEU 119 HB3 0.35 -0.07 0.14 -0.04 1.64 2.03 1ar731 LEU 119 HG 0.20 0.04 -0.43 -0.04 1.64 1.42 1ar731 LEU 119 HD13 0.15 0.02 -0.10 -0.04 0.93 0.96 1ar731 LEU 119 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 1ar731 PHE 120 H 0.66 0.60 0.23 -0.55 8.34 9.28 1ar731 PHE 120 HA 0.25 0.04 0.82 -0.75 4.62 4.98 1ar731 PHE 120 HB2 0.21 -0.02 0.07 -0.04 3.15 3.37 1ar731 PHE 120 HB3 0.22 0.11 0.22 -0.04 3.06 3.57 1ar731 PHE 120 HD2 -0.03 0.04 -0.12 -0.04 7.28 7.14 1ar731 PHE 120 HE2 -0.04 0.10 -0.20 -0.04 7.38 7.20 1ar731 PHE 120 HZ -0.03 -0.01 -0.19 -0.04 7.32 7.06 1ar731 CYS 121 H -0.30 0.62 0.36 -0.55 8.50 8.63 1ar731 CYS 121 HA -0.09 0.26 1.03 -0.75 4.58 5.04 1ar731 CYS 121 HB2 -0.08 0.05 0.12 -0.04 2.97 3.01 1ar731 CYS 121 HB3 -0.05 -0.06 0.19 -0.04 2.97 3.01 1ar731 GLY 122 H -1.72 0.04 -0.22 -0.55 8.43 5.98 1ar731 GLY 122 HA2 -0.24 0.07 0.64 -0.51 4.01 3.97 1ar731 GLY 122 HA3 -0.46 0.01 0.25 -0.51 4.01 3.30 1ar731 SER 123 H 0.03 0.08 0.09 -0.55 8.46 8.12 1ar731 SER 123 HA 0.04 0.19 0.64 -0.75 4.49 4.60 1ar731 SER 123 HB2 0.04 -0.07 0.16 -0.04 3.95 4.04 1ar731 SER 123 HB3 0.03 0.07 0.15 -0.04 3.93 4.13 1ar731 MET 124 H 0.06 0.12 0.14 -0.55 8.47 8.24 1ar731 MET 124 HA 0.10 0.16 0.35 -0.75 4.52 4.38 1ar731 MET 124 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 1ar731 MET 124 HB3 0.04 -0.06 0.08 -0.04 2.03 2.05 1ar731 MET 124 HG2 0.05 0.07 0.04 -0.04 2.63 2.75 1ar731 MET 124 HG3 0.05 -0.01 0.01 -0.04 2.56 2.56 1ar731 MET 124 HE3 0.02 0.00 -0.24 -0.04 2.10 1.85 1ar731 MET 125 H 0.05 -0.03 -0.24 -0.55 8.47 7.71 1ar731 MET 125 HA 0.03 0.08 0.38 -0.75 4.52 4.25 1ar731 MET 125 HB2 0.04 -0.04 0.01 -0.04 2.15 2.11 1ar731 MET 125 HB3 0.03 0.03 0.03 -0.04 2.03 2.08 1ar731 MET 125 HG2 0.03 -0.09 -0.00 -0.04 2.63 2.52 1ar731 MET 125 HG3 0.02 0.03 -0.01 -0.04 2.56 2.57 1ar731 MET 125 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.02 1ar731 ALA 126 H 0.11 0.22 -0.48 -0.55 8.40 7.71 1ar731 ALA 126 HA 0.05 0.22 0.78 -0.75 4.34 4.63 1ar731 ALA 126 HB3 0.26 -0.01 -0.02 -0.04 1.41 1.60 1ar731 THR 127 H -0.03 0.61 0.40 -0.55 8.28 8.71 1ar731 THR 127 HA -0.19 0.27 0.96 -0.75 4.39 4.68 1ar731 THR 127 HB -0.10 -0.04 0.16 -0.04 4.32 4.30 1ar731 THR 127 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.08 1ar731 GLY 128 H -0.24 0.28 0.22 -0.55 8.43 8.15 1ar731 GLY 128 HA2 -0.12 0.16 0.41 -0.51 4.01 3.95 1ar731 GLY 128 HA3 -0.24 0.08 0.52 -0.51 4.01 3.86 1ar731 LYS 129 H -0.08 0.13 0.18 -0.55 8.42 8.10 1ar731 LYS 129 HA -0.20 0.47 1.04 -0.75 4.32 4.88 1ar731 LYS 129 HB2 -0.03 -0.16 0.13 -0.04 1.87 1.77 1ar731 LYS 129 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.78 1ar731 LYS 129 HG2 -0.05 0.07 0.04 -0.04 1.46 1.47 1ar731 LYS 129 HG3 -0.08 -0.08 -0.24 -0.04 1.46 1.02 1ar731 LYS 129 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.54 1ar731 LYS 129 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 1ar731 LYS 129 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1ar731 LYS 129 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 1ar731 LEU 130 H -0.14 0.61 0.27 -0.55 8.37 8.57 1ar731 LEU 130 HA -0.02 0.02 1.17 -0.75 4.35 4.76 1ar731 LEU 130 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 1ar731 LEU 130 HB3 -0.07 0.13 0.07 -0.04 1.64 1.73 1ar731 LEU 130 HG -0.47 -0.05 -0.31 -0.04 1.64 0.76 1ar731 LEU 130 HD13 -0.31 0.00 -0.14 -0.04 0.93 0.43 1ar731 LEU 130 HD23 -0.28 0.03 -0.12 -0.04 0.89 0.48 1ar731 LEU 131 H 0.09 0.62 0.18 -0.55 8.37 8.71 1ar731 LEU 131 HA 0.16 0.26 1.08 -0.75 4.35 5.10 1ar731 LEU 131 HB2 0.09 -0.02 -0.13 -0.04 1.64 1.54 1ar731 LEU 131 HB3 0.14 -0.09 0.01 -0.04 1.64 1.65 1ar731 LEU 131 HG 0.16 0.07 -0.17 -0.04 1.64 1.65 1ar731 LEU 131 HD13 -0.14 0.00 -0.13 -0.04 0.93 0.62 1ar731 LEU 131 HD23 -0.03 0.00 -0.48 -0.04 0.89 0.35 1ar731 VAL 132 H 0.18 0.73 0.30 -0.55 8.24 8.89 1ar731 VAL 132 HA 0.06 0.19 1.05 -0.75 4.13 4.67 1ar731 VAL 132 HB 0.16 -0.04 0.15 -0.04 2.12 2.34 1ar731 VAL 132 HG13 0.19 0.01 -0.10 -0.04 0.97 1.02 1ar731 VAL 132 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.82 1ar731 SER 133 H 0.13 0.73 0.37 -0.55 8.46 9.16 1ar731 SER 133 HA 0.21 0.33 1.24 -0.75 4.49 5.51 1ar731 SER 133 HB2 0.13 -0.06 -0.28 -0.04 3.95 3.70 1ar731 SER 133 HB3 0.21 -0.12 0.00 -0.04 3.93 3.98 1ar731 TYR 134 H 0.24 0.97 0.34 -0.55 8.29 9.28 1ar731 TYR 134 HA 0.09 0.30 1.03 -0.75 4.56 5.22 1ar731 TYR 134 HB2 0.10 -0.06 -0.04 -0.04 3.06 3.03 1ar731 TYR 134 HB3 0.10 -0.00 0.18 -0.04 2.98 3.22 1ar731 TYR 134 HD2 0.08 0.02 -0.05 -0.04 7.15 7.15 1ar731 TYR 134 HE2 0.03 0.06 -0.05 -0.04 6.85 6.85 1ar731 ALA 135 H 0.08 0.65 0.27 -0.55 8.40 8.85 1ar731 ALA 135 HA -0.20 0.17 1.07 -0.75 4.34 4.63 1ar731 ALA 135 HB3 0.10 -0.02 0.11 -0.04 1.41 1.57 1ar731 PRO 136 HA -0.31 0.22 0.66 -0.51 4.44 4.50 1ar731 PRO 136 HB2 -0.15 0.04 0.06 -0.04 2.28 2.20 1ar731 PRO 136 HB3 -0.17 0.10 0.18 -0.04 2.02 2.08 1ar731 PRO 136 HG2 -0.16 0.01 0.13 -0.04 2.03 1.97 1ar731 PRO 136 HG3 -0.24 0.04 0.12 -0.04 2.03 1.91 1ar731 PRO 136 HD2 -0.25 0.06 0.36 -0.04 3.68 3.81 1ar731 PRO 136 HD3 -0.75 0.22 0.08 -0.04 3.65 3.15 1ar731 PRO 137 HA -0.04 0.02 0.24 -0.51 4.44 4.15 1ar731 PRO 137 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.16 1ar731 PRO 137 HB3 -0.13 -0.13 0.01 -0.04 2.02 1.73 1ar731 PRO 137 HG2 -0.11 0.07 -0.03 -0.04 2.03 1.92 1ar731 PRO 137 HG3 -0.10 -0.05 -0.53 -0.04 2.03 1.31 1ar731 PRO 137 HD2 -0.11 0.11 0.13 -0.04 3.68 3.76 1ar731 PRO 137 HD3 -0.07 0.38 -0.06 -0.04 3.65 3.86 1ar731 GLY 138 H 0.11 0.11 0.13 -0.55 8.43 8.23 1ar731 GLY 138 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1ar731 GLY 138 HA3 0.01 0.23 0.73 -0.51 4.01 4.47 1ar731 ALA 139 H 0.10 0.17 -0.13 -0.55 8.40 7.99 1ar731 ALA 139 HA 0.02 0.17 0.79 -0.75 4.34 4.57 1ar731 ALA 139 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1ar731 ASP 140 H -0.01 0.09 0.06 -0.55 8.40 7.99 1ar731 ASP 140 HA -0.06 0.09 0.60 -0.75 4.63 4.52 1ar731 ASP 140 HB2 -0.04 -0.05 0.09 -0.04 2.71 2.67 1ar731 ASP 140 HB3 -0.06 0.09 -0.06 -0.04 2.70 2.63 1ar731 PRO 141 HA -0.62 0.12 0.39 -0.51 4.44 3.82 1ar731 PRO 141 HB2 -0.41 0.03 -0.07 -0.04 2.28 1.79 1ar731 PRO 141 HB3 -1.71 0.01 0.04 -0.04 2.02 0.31 1ar731 PRO 141 HG2 -0.24 -0.00 0.05 -0.04 2.03 1.79 1ar731 PRO 141 HG3 -0.53 0.01 0.05 -0.04 2.03 1.52 1ar731 PRO 141 HD2 -0.14 0.02 0.21 -0.04 3.68 3.72 1ar731 PRO 141 HD3 -0.17 0.27 0.27 -0.04 3.65 3.97 1ar731 PRO 142 HA -0.02 -0.04 0.44 -0.51 4.44 4.31 1ar731 PRO 142 HB2 0.16 0.00 -0.04 -0.04 2.28 2.36 1ar731 PRO 142 HB3 -0.00 -0.07 -0.03 -0.04 2.02 1.87 1ar731 PRO 142 HG2 0.12 0.03 -0.03 -0.04 2.03 2.11 1ar731 PRO 142 HG3 0.04 0.11 -0.08 -0.04 2.03 2.06 1ar731 PRO 142 HD2 -0.04 0.05 0.13 -0.04 3.68 3.78 1ar731 PRO 142 HD3 -0.05 0.24 0.13 -0.04 3.65 3.93 1ar731 LYS 143 H 0.02 0.08 0.22 -0.55 8.42 8.19 1ar731 LYS 143 HA 0.12 0.25 0.82 -0.75 4.32 4.75 1ar731 LYS 143 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 1ar731 LYS 143 HB3 0.04 -0.02 0.15 -0.04 1.79 1.91 1ar731 LYS 143 HG2 -0.02 0.18 -0.34 -0.04 1.46 1.24 1ar731 LYS 143 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1ar731 LYS 143 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1ar731 LYS 143 HD3 0.01 0.22 0.06 -0.04 1.68 1.93 1ar731 LYS 143 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.80 1ar731 LYS 143 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1ar731 LYS 144 H 0.04 0.03 0.15 -0.55 8.42 8.09 1ar731 LYS 144 HA 0.14 0.54 0.93 -0.75 4.32 5.17 1ar731 LYS 144 HB2 -0.05 -0.11 0.08 -0.04 1.87 1.75 1ar731 LYS 144 HB3 -0.05 -0.06 0.07 -0.04 1.79 1.72 1ar731 LYS 144 HG2 0.03 -0.05 -0.47 -0.04 1.46 0.93 1ar731 LYS 144 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 1ar731 LYS 144 HD2 0.02 -0.09 0.03 -0.04 1.69 1.60 1ar731 LYS 144 HD3 0.07 0.29 0.10 -0.04 1.68 2.11 1ar731 LYS 144 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 1ar731 LYS 144 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1ar731 ARG 145 H -0.27 0.51 0.22 -0.55 8.46 8.37 1ar731 ARG 145 HA -1.36 0.04 0.25 -0.75 4.34 2.51 1ar731 ARG 145 HB2 -0.27 0.10 0.14 -0.04 1.90 1.82 1ar731 ARG 145 HB3 -0.16 -0.03 0.12 -0.04 1.80 1.68 1ar731 ARG 145 HG2 -0.25 -0.04 -0.15 -0.04 1.67 1.20 1ar731 ARG 145 HG3 -0.33 -0.03 -0.05 -0.04 1.67 1.22 1ar731 ARG 145 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1ar731 ARG 145 HD3 0.09 0.22 0.01 -0.04 3.22 3.50 1ar731 LYS 146 H -0.16 0.07 -0.27 -0.55 8.42 7.50 1ar731 LYS 146 HA -0.12 0.08 0.28 -0.75 4.32 3.81 1ar731 LYS 146 HB2 -0.07 -0.05 0.06 -0.04 1.87 1.77 1ar731 LYS 146 HB3 -0.08 0.01 -0.03 -0.04 1.79 1.65 1ar731 LYS 146 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.35 1ar731 LYS 146 HG3 -0.06 0.03 0.04 -0.04 1.46 1.43 1ar731 LYS 146 HD2 -0.04 -0.04 0.00 -0.04 1.69 1.58 1ar731 LYS 146 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1ar731 LYS 146 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1ar731 LYS 146 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ar731 GLU 147 H -0.15 0.26 -0.19 -0.55 8.60 7.98 1ar731 GLU 147 HA -0.08 0.15 0.60 -0.75 4.29 4.21 1ar731 GLU 147 HB2 -0.07 -0.09 0.18 -0.04 2.09 2.07 1ar731 GLU 147 HB3 -0.05 0.08 -0.04 -0.04 1.99 1.94 1ar731 GLU 147 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 1ar731 GLU 147 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 1ar731 ALA 148 H -0.25 0.30 -0.04 -0.55 8.40 7.87 1ar731 ALA 148 HA -0.04 0.04 0.25 -0.75 4.34 3.84 1ar731 ALA 148 HB3 -0.23 -0.01 -0.08 -0.04 1.41 1.05 1ar731 MET 149 H -0.27 0.63 -0.26 -0.55 8.47 8.03 1ar731 MET 149 HA -0.67 -0.00 0.24 -0.75 4.52 3.33 1ar731 MET 149 HB2 -0.29 -0.08 -0.02 -0.04 2.15 1.72 1ar731 MET 149 HB3 -0.23 0.10 -0.03 -0.04 2.03 1.83 1ar731 MET 149 HG2 -0.12 0.15 -0.18 -0.04 2.63 2.44 1ar731 MET 149 HG3 -0.10 0.00 -0.51 -0.04 2.56 1.92 1ar731 MET 149 HE3 -0.05 0.04 -0.02 -0.04 2.10 2.04 1ar731 LEU 150 H -0.10 0.39 -0.45 -0.55 8.37 7.65 1ar731 LEU 150 HA -0.00 0.03 0.52 -0.75 4.35 4.15 1ar731 LEU 150 HB2 -0.04 0.19 0.12 -0.04 1.64 1.86 1ar731 LEU 150 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 1ar731 LEU 150 HG -0.06 0.09 0.06 -0.04 1.64 1.69 1ar731 LEU 150 HD13 -0.04 -0.04 0.05 -0.04 0.93 0.86 1ar731 LEU 150 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 1ar731 GLY 151 H -0.02 0.29 -0.37 -0.55 8.43 7.78 1ar731 GLY 151 HA2 0.00 0.08 0.85 -0.51 4.01 4.43 1ar731 GLY 151 HA3 -0.00 0.01 0.35 -0.51 4.01 3.87 1ar731 THR 152 H 0.01 0.34 0.35 -0.55 8.28 8.44 1ar731 THR 152 HA 0.10 0.02 0.50 -0.75 4.39 4.25 1ar731 THR 152 HB 0.26 0.03 0.32 -0.04 4.32 4.88 1ar731 THR 152 HG23 0.18 -0.01 0.02 -0.04 1.22 1.36 1ar731 HIS 153 H -0.02 0.20 0.31 -0.55 8.41 8.35 1ar731 HIS 153 HA 0.11 0.13 0.67 -0.75 4.63 4.79 1ar731 HIS 153 HB2 0.08 -0.05 -0.04 -0.04 3.26 3.21 1ar731 HIS 153 HB3 0.07 0.11 -0.29 -0.04 3.20 3.04 1ar731 HIS 153 HD2 0.05 -0.12 -0.32 -0.04 6.97 6.53 1ar731 HIS 153 HE1 0.01 0.01 0.06 -0.04 7.75 7.78 1ar731 VAL 154 H 0.20 0.63 0.32 -0.55 8.24 8.84 1ar731 VAL 154 HA 0.03 0.17 0.93 -0.75 4.13 4.52 1ar731 VAL 154 HB 0.12 -0.07 0.07 -0.04 2.12 2.19 1ar731 VAL 154 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 1ar731 VAL 154 HG23 0.06 0.05 -0.04 -0.04 0.95 0.98 1ar731 ILE 155 H 0.11 0.20 0.11 -0.55 8.25 8.12 1ar731 ILE 155 HA 0.18 0.23 1.03 -0.75 4.18 4.87 1ar731 ILE 155 HB 0.11 -0.02 0.18 -0.04 1.89 2.12 1ar731 ILE 155 HG12 0.13 0.00 -0.05 -0.04 1.49 1.53 1ar731 ILE 155 HG13 0.27 -0.03 -0.17 -0.04 1.21 1.24 1ar731 ILE 155 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 1ar731 ILE 155 HD13 0.13 0.01 -0.04 -0.04 0.88 0.94 1ar731 TRP 156 H 0.31 0.67 0.23 -0.55 7.97 8.64 1ar731 TRP 156 HA 0.03 0.09 0.73 -0.75 4.62 4.72 1ar731 TRP 156 HB2 0.05 0.01 -0.07 -0.04 3.23 3.17 1ar731 TRP 156 HB3 0.00 -0.04 0.13 -0.04 3.23 3.28 1ar731 TRP 156 HD1 0.02 0.05 -0.28 -0.04 7.22 6.97 1ar731 TRP 156 HE1 0.03 0.15 -0.36 -0.04 10.20 9.99 1ar731 TRP 156 HE3 -0.06 -0.02 -0.13 -0.04 7.59 7.33 1ar731 TRP 156 HZ2 0.16 0.23 -0.05 -0.04 7.44 7.74 1ar731 TRP 156 HZ3 0.01 -0.02 -0.16 -0.04 7.13 6.92 1ar731 TRP 156 HH2 0.28 -0.05 -0.40 -0.04 7.19 6.98 1ar731 ASP 157 H 0.30 0.21 0.13 -0.55 8.40 8.49 1ar731 ASP 157 HA -0.10 0.18 1.08 -0.75 4.63 5.03 1ar731 ASP 157 HB2 0.05 -0.03 0.05 -0.04 2.71 2.74 1ar731 ASP 157 HB3 0.08 -0.02 0.15 -0.04 2.70 2.87 1ar731 ILE 158 H -0.43 0.63 0.30 -0.55 8.25 8.21 1ar731 ILE 158 HA -0.15 0.08 0.51 -0.75 4.18 3.86 1ar731 ILE 158 HB -0.54 -0.13 0.20 -0.04 1.89 1.38 1ar731 ILE 158 HG12 -1.23 0.03 -0.09 -0.04 1.49 0.16 1ar731 ILE 158 HG13 -1.27 -0.01 -0.10 -0.04 1.21 -0.21 1ar731 ILE 158 HG23 -0.79 0.02 -0.12 -0.04 0.93 0.01 1ar731 ILE 158 HD13 -1.26 -0.04 -0.20 -0.04 0.88 -0.66 1ar731 GLY 159 H 0.07 0.34 0.14 -0.55 8.43 8.43 1ar731 GLY 159 HA2 0.00 0.12 0.37 -0.51 4.01 3.99 1ar731 GLY 159 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1ar731 LEU 160 H 0.05 0.10 0.11 -0.55 8.37 8.08 1ar731 LEU 160 HA 0.07 0.10 0.25 -0.75 4.35 4.01 1ar731 LEU 160 HB2 0.04 -0.04 0.09 -0.04 1.64 1.70 1ar731 LEU 160 HB3 0.04 0.00 0.06 -0.04 1.64 1.70 1ar731 LEU 160 HG 0.03 -0.02 0.11 -0.04 1.64 1.73 1ar731 LEU 160 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 1ar731 LEU 160 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1ar731 GLN 161 H 0.08 0.06 -0.12 -0.55 8.47 7.94 1ar731 GLN 161 HA 0.07 0.01 0.72 -0.75 4.36 4.41 1ar731 GLN 161 HB2 0.10 0.05 0.18 -0.04 2.15 2.44 1ar731 GLN 161 HB3 0.06 0.04 0.15 -0.04 2.02 2.22 1ar731 GLN 161 HG2 0.05 -0.06 0.08 -0.04 2.40 2.42 1ar731 GLN 161 HG3 0.04 0.03 0.07 -0.04 2.39 2.48 1ar731 GLN 161 HE21 0.03 0.02 -0.05 -0.04 6.97 6.93 1ar731 GLN 161 HE22 0.04 -0.06 -0.06 -0.04 7.69 7.57 1ar731 SER 162 H 0.10 0.17 0.23 -0.55 8.46 8.42 1ar731 SER 162 HA 0.24 0.20 0.45 -0.75 4.49 4.63 1ar731 SER 162 HB2 0.21 0.02 0.12 -0.04 3.95 4.26 1ar731 SER 162 HB3 0.13 0.07 0.17 -0.04 3.93 4.26 1ar731 SER 163 H 0.10 0.02 -0.25 -0.55 8.46 7.78 1ar731 SER 163 HA 0.07 0.34 1.17 -0.75 4.49 5.32 1ar731 SER 163 HB2 -0.05 -0.07 -0.11 -0.04 3.95 3.68 1ar731 SER 163 HB3 -0.06 0.08 -0.05 -0.04 3.93 3.85 1ar731 CYS 164 H -0.56 0.50 0.31 -0.55 8.50 8.20 1ar731 CYS 164 HA -0.27 0.15 0.85 -0.75 4.58 4.55 1ar731 CYS 164 HB2 -1.54 0.07 -0.26 -0.04 2.97 1.20 1ar731 CYS 164 HB3 -1.52 -0.06 -0.01 -0.04 2.97 1.34 1ar731 THR 165 H -0.11 0.19 0.14 -0.55 8.28 7.95 1ar731 THR 165 HA -0.03 0.36 1.22 -0.75 4.39 5.19 1ar731 THR 165 HB -0.03 -0.04 0.03 -0.04 4.32 4.25 1ar731 THR 165 HG23 -0.01 -0.01 -0.37 -0.04 1.22 0.79 1ar731 MET 166 H 0.13 0.66 0.31 -0.55 8.47 9.02 1ar731 MET 166 HA 0.08 0.18 0.96 -0.75 4.52 4.99 1ar731 MET 166 HB2 0.16 -0.02 -0.01 -0.04 2.15 2.23 1ar731 MET 166 HB3 0.22 -0.05 0.08 -0.04 2.03 2.24 1ar731 MET 166 HG2 0.16 0.07 -0.54 -0.04 2.63 2.29 1ar731 MET 166 HG3 0.15 0.01 -0.14 -0.04 2.56 2.53 1ar731 MET 166 HE3 0.14 -0.01 -0.26 -0.04 2.10 1.93 1ar731 VAL 167 H 0.08 0.17 0.04 -0.55 8.24 7.98 1ar731 VAL 167 HA 0.07 0.15 0.94 -0.75 4.13 4.53 1ar731 VAL 167 HB 0.06 -0.01 0.08 -0.04 2.12 2.22 1ar731 VAL 167 HG13 0.06 0.00 -0.25 -0.04 0.97 0.74 1ar731 VAL 167 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1ar731 VAL 168 H 0.08 0.63 0.20 -0.55 8.24 8.60 1ar731 VAL 168 HA -0.06 0.15 0.70 -0.75 4.13 4.17 1ar731 VAL 168 HB 0.02 -0.12 0.13 -0.04 2.12 2.10 1ar731 VAL 168 HG13 -0.82 0.02 -0.09 -0.04 0.97 0.04 1ar731 VAL 168 HG23 0.11 -0.00 -0.15 -0.04 0.95 0.87 1ar731 PRO 169 HA 0.15 -0.05 0.37 -0.51 4.44 4.40 1ar731 PRO 169 HB2 0.13 0.09 -0.13 -0.04 2.28 2.34 1ar731 PRO 169 HB3 0.12 -0.02 0.04 -0.04 2.02 2.11 1ar731 PRO 169 HG2 0.17 0.04 0.05 -0.04 2.03 2.25 1ar731 PRO 169 HG3 0.12 0.03 0.04 -0.04 2.03 2.17 1ar731 PRO 169 HD2 0.30 0.07 0.22 -0.04 3.68 4.23 1ar731 PRO 169 HD3 0.15 0.60 0.12 -0.04 3.65 4.48 1ar731 TRP 170 H 0.33 -0.00 0.05 -0.55 7.97 7.79 1ar731 TRP 170 HA 0.06 0.15 0.51 -0.75 4.62 4.58 1ar731 TRP 170 HB2 0.01 -0.15 -0.24 -0.04 3.23 2.80 1ar731 TRP 170 HB3 -0.01 -0.03 0.13 -0.04 3.23 3.28 1ar731 TRP 170 HD1 -0.08 -0.02 -0.01 -0.04 7.22 7.07 1ar731 TRP 170 HE1 -0.16 0.05 -0.04 -0.04 10.20 10.01 1ar731 TRP 170 HE3 -0.08 0.31 0.04 -0.04 7.59 7.82 1ar731 TRP 170 HZ2 -0.32 0.17 -0.15 -0.04 7.44 7.10 1ar731 TRP 170 HZ3 -1.35 0.05 -0.05 -0.04 7.13 5.74 1ar731 TRP 170 HH2 -0.63 -0.06 -0.18 -0.04 7.19 6.28 1ar731 ILE 171 H -0.17 0.31 0.15 -0.55 8.25 7.99 1ar731 ILE 171 HA -0.33 0.10 0.65 -0.75 4.18 3.84 1ar731 ILE 171 HB 0.02 0.03 0.21 -0.04 1.89 2.10 1ar731 ILE 171 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 1ar731 ILE 171 HG13 0.10 0.07 -0.59 -0.04 1.21 0.75 1ar731 ILE 171 HG23 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1ar731 ILE 171 HD13 0.11 -0.02 0.01 -0.04 0.88 0.94 1ar731 SER 172 H -0.76 0.26 0.01 -0.55 8.46 7.42 1ar731 SER 172 HA -0.51 0.21 0.93 -0.75 4.49 4.37 1ar731 SER 172 HB2 -1.64 0.01 -0.20 -0.04 3.95 2.07 1ar731 SER 172 HB3 -1.68 0.04 -0.09 -0.04 3.93 2.16 1ar731 ASN 173 H -0.32 0.16 0.17 -0.55 8.53 7.98 1ar731 ASN 173 HA -0.18 0.11 0.70 -0.75 4.76 4.64 1ar731 ASN 173 HB2 -0.17 -0.03 0.07 -0.04 2.88 2.71 1ar731 ASN 173 HB3 -0.20 0.02 0.13 -0.04 2.79 2.70 1ar731 ASN 173 HD21 -1.30 0.15 0.13 -0.04 7.03 5.97 1ar731 ASN 173 HD22 -0.45 -0.06 0.04 -0.04 7.74 7.23 1ar731 THR 174 H -0.27 0.06 0.05 -0.55 8.28 7.57 1ar731 THR 174 HA -0.04 0.12 0.57 -0.75 4.39 4.29 1ar731 THR 174 HB -0.00 -0.08 0.14 -0.04 4.32 4.34 1ar731 THR 174 HG23 -0.14 -0.01 0.03 -0.04 1.22 1.06 1ar731 THR 175 H 0.05 0.08 0.14 -0.55 8.28 8.01 1ar731 THR 175 HA 0.19 0.15 0.37 -0.75 4.39 4.35 1ar731 THR 175 HB 0.05 0.00 0.05 -0.04 4.32 4.38 1ar731 THR 175 HG23 0.05 0.00 0.03 -0.04 1.22 1.26 1ar731 TYR 176 H 0.09 0.10 -0.11 -0.55 8.29 7.82 1ar731 TYR 176 HA -0.20 0.23 0.51 -0.75 4.56 4.34 1ar731 TYR 176 HB2 -0.23 -0.12 -0.08 -0.04 3.06 2.59 1ar731 TYR 176 HB3 -0.21 0.06 -0.11 -0.04 2.98 2.68 1ar731 TYR 176 HD2 -0.11 -0.07 -0.47 -0.04 7.15 6.46 1ar731 TYR 176 HE2 -0.13 0.01 -0.31 -0.04 6.85 6.38 1ar731 ARG 177 H -0.42 0.81 0.33 -0.55 8.46 8.63 1ar731 ARG 177 HA -0.10 0.09 0.99 -0.75 4.34 4.57 1ar731 ARG 177 HB2 -1.38 -0.01 0.10 -0.04 1.90 0.57 1ar731 ARG 177 HB3 -0.08 0.12 0.17 -0.04 1.80 1.97 1ar731 ARG 177 HG2 -0.22 -0.07 0.06 -0.04 1.67 1.39 1ar731 ARG 177 HG3 -0.35 -0.05 -0.08 -0.04 1.67 1.14 1ar731 ARG 177 HD2 -0.40 -0.07 -0.03 -0.04 3.22 2.68 1ar731 ARG 177 HD3 0.10 0.14 0.04 -0.04 3.22 3.45 1ar731 GLN 178 H 0.10 0.08 0.22 -0.55 8.47 8.32 1ar731 GLN 178 HA 0.30 0.33 0.79 -0.75 4.36 5.02 1ar731 GLN 178 HB2 0.17 -0.02 0.08 -0.04 2.15 2.34 1ar731 GLN 178 HB3 0.18 0.02 0.09 -0.04 2.02 2.28 1ar731 GLN 178 HG2 0.14 0.00 -0.01 -0.04 2.40 2.50 1ar731 GLN 178 HG3 0.15 -0.08 0.06 -0.04 2.39 2.47 1ar731 GLN 178 HE21 0.10 0.01 -0.01 -0.04 6.97 7.02 1ar731 GLN 178 HE22 0.12 -0.05 -0.02 -0.04 7.69 7.69 1ar731 THR 179 H 0.25 0.52 0.19 -0.55 8.28 8.69 1ar731 THR 179 HA 0.35 0.04 0.52 -0.75 4.39 4.55 1ar731 THR 179 HB 0.13 -0.02 0.09 -0.04 4.32 4.47 1ar731 THR 179 HG23 0.34 0.02 -0.29 -0.04 1.22 1.25 1ar731 ILE 180 H 0.18 0.14 -0.66 -0.55 8.25 7.36 1ar731 ILE 180 HA 0.09 0.23 0.78 -0.75 4.18 4.53 1ar731 ILE 180 HB 0.07 -0.02 0.03 -0.04 1.89 1.94 1ar731 ILE 180 HG12 0.12 -0.10 -0.16 -0.04 1.49 1.31 1ar731 ILE 180 HG13 0.10 0.06 -0.60 -0.04 1.21 0.72 1ar731 ILE 180 HG23 0.07 0.01 -0.21 -0.04 0.93 0.76 1ar731 ILE 180 HD13 0.07 -0.00 -0.07 -0.04 0.88 0.84 1ar731 ASP 181 H 0.08 0.16 0.06 -0.55 8.40 8.15 1ar731 ASP 181 HA 0.10 0.06 0.61 -0.75 4.63 4.64 1ar731 ASP 181 HB2 0.06 0.01 0.18 -0.04 2.71 2.93 1ar731 ASP 181 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 1ar731 ASP 182 H 0.11 0.29 0.11 -0.55 8.40 8.36 1ar731 ASP 182 HA 0.09 0.11 0.62 -0.75 4.63 4.69 1ar731 ASP 182 HB2 0.11 0.13 -0.19 -0.04 2.71 2.72 1ar731 ASP 182 HB3 0.13 0.07 0.03 -0.04 2.70 2.89 1ar731 SER 183 H 0.09 0.20 0.07 -0.55 8.46 8.27 1ar731 SER 183 HA 0.07 0.07 0.38 -0.75 4.49 4.25 1ar731 SER 183 HB2 0.09 -0.03 0.14 -0.04 3.95 4.12 1ar731 SER 183 HB3 0.09 0.07 -0.01 -0.04 3.93 4.04 1ar731 PHE 184 H 0.23 0.06 -0.11 -0.55 8.34 7.96 1ar731 PHE 184 HA 0.00 0.11 0.50 -0.75 4.62 4.47 1ar731 PHE 184 HB2 0.01 -0.02 0.11 -0.04 3.15 3.21 1ar731 PHE 184 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1ar731 PHE 184 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.22 1ar731 PHE 184 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1ar731 PHE 184 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 1ar731 THR 185 H 0.10 0.14 -0.29 -0.55 8.28 7.68 1ar731 THR 185 HA -0.22 0.24 1.10 -0.75 4.39 4.75 1ar731 THR 185 HB -0.04 -0.01 0.36 -0.04 4.32 4.59 1ar731 THR 185 HG23 0.04 -0.01 0.02 -0.04 1.22 1.22 1ar731 GLU 186 H -0.03 0.28 -0.31 -0.55 8.60 7.99 1ar731 GLU 186 HA 0.06 0.01 0.60 -0.75 4.29 4.21 1ar731 GLU 186 HB2 -0.02 -0.14 0.12 -0.04 2.09 2.01 1ar731 GLU 186 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 1ar731 GLU 186 HG2 -0.04 0.23 0.15 -0.04 2.34 2.63 1ar731 GLU 186 HG3 -0.06 -0.03 -0.06 -0.04 2.34 2.15 1ar731 GLY 187 H 0.06 0.07 0.25 -0.55 8.43 8.26 1ar731 GLY 187 HA2 0.04 0.21 0.84 -0.51 4.01 4.59 1ar731 GLY 187 HA3 0.20 0.17 0.44 -0.51 4.01 4.32 1ar731 GLY 188 H -0.20 -0.05 0.10 -0.55 8.43 7.73 1ar731 GLY 188 HA2 -0.75 -0.05 0.28 -0.51 4.01 2.98 1ar731 GLY 188 HA3 -0.14 0.38 1.03 -0.51 4.01 4.77 1ar731 TYR 189 H -0.02 0.74 0.28 -0.55 8.29 8.74 1ar731 TYR 189 HA 0.12 0.19 1.15 -0.75 4.56 5.27 1ar731 TYR 189 HB2 0.05 -0.01 0.17 -0.04 3.06 3.23 1ar731 TYR 189 HB3 0.07 0.04 -0.00 -0.04 2.98 3.05 1ar731 TYR 189 HD2 0.03 0.10 -0.08 -0.04 7.15 7.16 1ar731 TYR 189 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 1ar731 ILE 190 H 0.16 0.65 0.36 -0.55 8.25 8.87 1ar731 ILE 190 HA 0.15 0.44 1.19 -0.75 4.18 5.21 1ar731 ILE 190 HB -0.05 -0.05 0.06 -0.04 1.89 1.80 1ar731 ILE 190 HG12 -0.82 -0.06 -0.10 -0.04 1.49 0.47 1ar731 ILE 190 HG13 -0.08 0.15 0.04 -0.04 1.21 1.28 1ar731 ILE 190 HG23 -0.27 -0.02 -0.22 -0.04 0.93 0.39 1ar731 ILE 190 HD13 0.06 -0.03 -0.29 -0.04 0.88 0.58 1ar731 SER 191 H 0.10 0.64 0.34 -0.55 8.46 9.00 1ar731 SER 191 HA -0.04 0.19 0.71 -0.75 4.49 4.61 1ar731 SER 191 HB2 -0.13 0.04 0.13 -0.04 3.95 3.95 1ar731 SER 191 HB3 0.09 0.02 -0.09 -0.04 3.93 3.91 1ar731 VAL 192 H -0.32 0.41 0.31 -0.55 8.24 8.09 1ar731 VAL 192 HA -0.06 0.35 1.09 -0.75 4.13 4.76 1ar731 VAL 192 HB -0.37 -0.10 0.07 -0.04 2.12 1.67 1ar731 VAL 192 HG13 -0.30 0.01 -0.14 -0.04 0.97 0.51 1ar731 VAL 192 HG23 -0.48 -0.01 -0.20 -0.04 0.95 0.22 1ar731 PHE 193 H 0.11 0.73 0.31 -0.55 8.34 8.93 1ar731 PHE 193 HA -0.11 0.14 0.96 -0.75 4.62 4.85 1ar731 PHE 193 HB2 -0.01 -0.01 -0.05 -0.04 3.15 3.03 1ar731 PHE 193 HB3 0.02 0.15 -0.03 -0.04 3.06 3.15 1ar731 PHE 193 HD2 -0.02 0.08 -0.42 -0.04 7.28 6.88 1ar731 PHE 193 HE2 -0.02 0.11 -0.32 -0.04 7.38 7.11 1ar731 PHE 193 HZ -0.03 0.01 -0.55 -0.04 7.32 6.72 1ar731 TYR 194 H 0.23 0.26 0.14 -0.55 8.29 8.36 1ar731 TYR 194 HA 0.03 0.05 0.80 -0.75 4.56 4.68 1ar731 TYR 194 HB2 -0.01 0.09 0.26 -0.04 3.06 3.37 1ar731 TYR 194 HB3 0.09 0.15 -0.03 -0.04 2.98 3.15 1ar731 TYR 194 HD2 -0.04 0.01 0.03 -0.04 7.15 7.11 1ar731 TYR 194 HE2 -0.04 0.01 0.04 -0.04 6.85 6.82 1ar731 GLN 195 H 0.11 0.52 0.29 -0.55 8.47 8.84 1ar731 GLN 195 HA 0.12 0.10 0.65 -0.75 4.36 4.48 1ar731 GLN 195 HB2 0.07 -0.06 -0.38 -0.04 2.15 1.74 1ar731 GLN 195 HB3 0.03 -0.05 -0.26 -0.04 2.02 1.70 1ar731 GLN 195 HG2 0.03 -0.02 -0.17 -0.04 2.40 2.20 1ar731 GLN 195 HG3 0.00 0.01 -0.29 -0.04 2.39 2.07 1ar731 GLN 195 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 1ar731 GLN 195 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 1ar731 THR 196 H 0.06 0.20 0.09 -0.55 8.28 8.08 1ar731 THR 196 HA -0.09 0.19 0.77 -0.75 4.39 4.51 1ar731 THR 196 HB -0.02 0.03 0.16 -0.04 4.32 4.44 1ar731 THR 196 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.09 1ar731 ARG 197 H 0.02 0.27 0.23 -0.55 8.46 8.42 1ar731 ARG 197 HA 0.07 0.08 0.31 -0.75 4.34 4.05 1ar731 ARG 197 HB2 -0.11 0.28 0.11 -0.04 1.90 2.13 1ar731 ARG 197 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.67 1ar731 ARG 197 HG2 -0.01 -0.16 -0.15 -0.04 1.67 1.30 1ar731 ARG 197 HG3 -0.03 0.18 -0.49 -0.04 1.67 1.29 1ar731 ARG 197 HD2 -0.06 0.37 -0.23 -0.04 3.22 3.26 1ar731 ARG 197 HD3 -0.03 -0.26 -0.02 -0.04 3.22 2.87 1ar731 ILE 198 H 0.01 0.23 0.15 -0.55 8.25 8.10 1ar731 ILE 198 HA -0.02 0.27 0.94 -0.75 4.18 4.61 1ar731 ILE 198 HB 0.07 0.05 -0.14 -0.04 1.89 1.83 1ar731 ILE 198 HG12 0.31 -0.07 0.01 -0.04 1.49 1.69 1ar731 ILE 198 HG13 0.23 -0.06 -0.12 -0.04 1.21 1.21 1ar731 ILE 198 HG23 0.10 0.01 -0.23 -0.04 0.93 0.76 1ar731 ILE 198 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.66 1ar731 VAL 199 H -0.03 0.51 0.25 -0.55 8.24 8.42 1ar731 VAL 199 HA -0.01 0.21 0.95 -0.75 4.13 4.53 1ar731 VAL 199 HB -0.02 -0.05 0.07 -0.04 2.12 2.07 1ar731 VAL 199 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 1ar731 VAL 199 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1ar731 VAL 200 H 0.00 0.21 0.14 -0.55 8.24 8.04 1ar731 VAL 200 HA 0.02 0.28 0.77 -0.75 4.13 4.44 1ar731 VAL 200 HB 0.02 0.10 -0.05 -0.04 2.12 2.15 1ar731 VAL 200 HG13 0.05 0.02 -0.20 -0.04 0.97 0.80 1ar731 VAL 200 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 1ar731 PRO 201 HA 0.00 0.06 0.61 -0.51 4.44 4.61 1ar731 PRO 201 HB2 0.01 0.08 0.04 -0.04 2.28 2.36 1ar731 PRO 201 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 1ar731 PRO 201 HG2 0.01 0.03 -0.02 -0.04 2.03 2.02 1ar731 PRO 201 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1ar731 PRO 201 HD2 0.02 0.03 0.04 -0.04 3.68 3.73 1ar731 PRO 201 HD3 0.01 0.35 0.07 -0.04 3.65 4.04 1ar731 LEU 202 H 0.00 0.04 0.12 -0.55 8.37 7.99 1ar731 LEU 202 HA 0.00 0.11 0.39 -0.75 4.35 4.10 1ar731 LEU 202 HB2 0.00 0.01 0.12 -0.04 1.64 1.74 1ar731 LEU 202 HB3 0.00 -0.07 0.20 -0.04 1.64 1.73 1ar731 LEU 202 HG 0.00 -0.02 0.10 -0.04 1.64 1.68 1ar731 LEU 202 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1ar731 LEU 202 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1ar731 SER 203 H 0.01 0.10 0.13 -0.55 8.46 8.15 1ar731 SER 203 HA 0.01 -0.01 0.28 -0.75 4.49 4.01 1ar731 SER 203 HB2 0.01 0.14 -0.39 -0.04 3.95 3.67 1ar731 SER 203 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 1ar731 THR 204 H 0.01 0.14 -0.38 -0.55 8.28 7.49 1ar731 THR 204 HA 0.01 0.18 0.95 -0.75 4.39 4.77 1ar731 THR 204 HB 0.02 0.07 -0.14 -0.04 4.32 4.23 1ar731 THR 204 HG23 0.03 0.01 -0.06 -0.04 1.22 1.15 1ar731 PRO 205 HA 0.01 -0.02 0.66 -0.51 4.44 4.58 1ar731 PRO 205 HB2 0.00 0.13 0.09 -0.04 2.28 2.46 1ar731 PRO 205 HB3 0.00 0.02 0.17 -0.04 2.02 2.17 1ar731 PRO 205 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 1ar731 PRO 205 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1ar731 PRO 205 HD2 0.02 0.06 0.25 -0.04 3.68 3.96 1ar731 PRO 205 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 1ar731 ARG 206 H 0.01 0.10 0.21 -0.55 8.46 8.22 1ar731 ARG 206 HA 0.02 0.20 0.70 -0.75 4.34 4.51 1ar731 ARG 206 HB2 0.01 -0.02 0.09 -0.04 1.90 1.93 1ar731 ARG 206 HB3 0.00 -0.08 0.14 -0.04 1.80 1.82 1ar731 ARG 206 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 1ar731 ARG 206 HG3 0.01 0.10 0.03 -0.04 1.67 1.76 1ar731 ARG 206 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1ar731 ARG 206 HD3 0.00 -0.03 0.02 -0.04 3.22 3.16 1ar731 GLU 207 H 0.01 0.09 -0.06 -0.55 8.60 8.10 1ar731 GLU 207 HA 0.03 0.25 1.02 -0.75 4.29 4.84 1ar731 GLU 207 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 1ar731 GLU 207 HB3 0.01 0.14 0.12 -0.04 1.99 2.22 1ar731 GLU 207 HG2 0.01 0.07 -0.07 -0.04 2.34 2.30 1ar731 GLU 207 HG3 0.01 -0.15 -0.18 -0.04 2.34 1.98 1ar731 MET 208 H 0.02 0.63 0.25 -0.55 8.47 8.82 1ar731 MET 208 HA -0.05 0.12 0.65 -0.75 4.52 4.49 1ar731 MET 208 HB2 -0.25 0.04 -0.11 -0.04 2.15 1.79 1ar731 MET 208 HB3 -0.09 0.06 -0.20 -0.04 2.03 1.76 1ar731 MET 208 HG2 -0.02 -0.03 -0.30 -0.04 2.63 2.24 1ar731 MET 208 HG3 -0.41 -0.03 -0.21 -0.04 2.56 1.87 1ar731 MET 208 HE3 0.14 0.04 -0.40 -0.04 2.10 1.84 1ar731 ASP 209 H -0.10 0.21 0.05 -0.55 8.40 8.02 1ar731 ASP 209 HA -0.01 0.35 1.09 -0.75 4.63 5.31 1ar731 ASP 209 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.66 1ar731 ASP 209 HB3 0.03 0.09 -0.05 -0.04 2.70 2.73 1ar731 ILE 210 H 0.05 0.66 0.36 -0.55 8.25 8.77 1ar731 ILE 210 HA 0.15 0.25 0.95 -0.75 4.18 4.78 1ar731 ILE 210 HB 0.43 0.03 0.01 -0.04 1.89 2.31 1ar731 ILE 210 HG12 0.05 0.12 0.05 -0.04 1.49 1.66 1ar731 ILE 210 HG13 0.14 -0.05 -0.10 -0.04 1.21 1.15 1ar731 ILE 210 HG23 0.28 -0.03 -0.09 -0.04 0.93 1.05 1ar731 ILE 210 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 1ar731 LEU 211 H 0.27 0.55 0.33 -0.55 8.37 8.97 1ar731 LEU 211 HA 0.16 0.30 1.02 -0.75 4.35 5.08 1ar731 LEU 211 HB2 0.24 -0.06 0.09 -0.04 1.64 1.86 1ar731 LEU 211 HB3 -0.08 0.04 0.11 -0.04 1.64 1.67 1ar731 LEU 211 HG 0.12 -0.03 -0.18 -0.04 1.64 1.51 1ar731 LEU 211 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.94 1ar731 LEU 211 HD23 0.08 0.04 -0.10 -0.04 0.89 0.86 1ar731 GLY 212 H 0.10 0.28 0.28 -0.55 8.43 8.54 1ar731 GLY 212 HA2 -0.17 0.30 1.13 -0.51 4.01 4.76 1ar731 GLY 212 HA3 0.14 -0.01 0.32 -0.51 4.01 3.95 1ar731 PHE 213 H -0.08 0.57 0.37 -0.55 8.34 8.65 1ar731 PHE 213 HA -0.13 0.31 1.09 -0.75 4.62 5.15 1ar731 PHE 213 HB2 -0.15 -0.04 0.07 -0.04 3.15 2.99 1ar731 PHE 213 HB3 -0.14 -0.01 -0.07 -0.04 3.06 2.80 1ar731 PHE 213 HD2 -0.09 0.07 -0.42 -0.04 7.28 6.80 1ar731 PHE 213 HE2 -0.03 -0.02 -0.17 -0.04 7.38 7.12 1ar731 PHE 213 HZ -0.03 -0.00 -0.11 -0.04 7.32 7.14 1ar731 VAL 214 H -0.12 0.53 0.39 -0.55 8.24 8.48 1ar731 VAL 214 HA -0.47 0.37 1.09 -0.75 4.13 4.37 1ar731 VAL 214 HB -0.53 -0.03 -0.06 -0.04 2.12 1.46 1ar731 VAL 214 HG13 -0.24 0.00 0.01 -0.04 0.97 0.70 1ar731 VAL 214 HG23 -0.80 0.01 -0.06 -0.04 0.95 0.05 1ar731 SER 215 H -0.36 0.53 0.33 -0.55 8.46 8.41 1ar731 SER 215 HA -0.26 0.17 0.36 -0.75 4.49 4.01 1ar731 SER 215 HB2 -0.17 0.14 -0.11 -0.04 3.95 3.77 1ar731 SER 215 HB3 -0.15 0.04 -0.53 -0.04 3.93 3.25 1ar731 ALA 216 H -0.30 0.74 0.25 -0.55 8.40 8.54 1ar731 ALA 216 HA -0.44 0.07 0.86 -0.75 4.34 4.08 1ar731 ALA 216 HB3 -0.62 -0.01 -0.07 -0.04 1.41 0.67 1ar731 CYS 217 H -0.03 0.70 0.29 -0.55 8.50 8.92 1ar731 CYS 217 HA -0.04 0.20 0.81 -0.75 4.58 4.79 1ar731 CYS 217 HB2 0.07 -0.08 0.03 -0.04 2.97 2.94 1ar731 CYS 217 HB3 0.02 -0.09 0.09 -0.04 2.97 2.94 1ar731 ASN 218 H -0.00 0.15 0.10 -0.55 8.53 8.23 1ar731 ASN 218 HA 0.00 0.13 0.32 -0.75 4.76 4.46 1ar731 ASN 218 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 1ar731 ASN 218 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 1ar731 ASN 218 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 1ar731 ASN 218 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1ar731 ASP 219 H 0.04 -0.00 -0.57 -0.55 8.40 7.31 1ar731 ASP 219 HA -0.04 0.25 0.93 -0.75 4.63 5.02 1ar731 ASP 219 HB2 -0.07 0.04 0.17 -0.04 2.71 2.81 1ar731 ASP 219 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 1ar731 PHE 220 H 0.12 0.37 -0.18 -0.55 8.34 8.11 1ar731 PHE 220 HA -0.15 0.27 1.02 -0.75 4.62 5.01 1ar731 PHE 220 HB2 -0.04 -0.04 0.14 -0.04 3.15 3.17 1ar731 PHE 220 HB3 -0.05 0.00 0.09 -0.04 3.06 3.05 1ar731 PHE 220 HD2 0.02 -0.06 -0.38 -0.04 7.28 6.82 1ar731 PHE 220 HE2 0.05 -0.02 -0.25 -0.04 7.38 7.12 1ar731 PHE 220 HZ -0.24 -0.04 -0.18 -0.04 7.32 6.83 1ar731 SER 221 H -0.66 0.68 0.38 -0.55 8.46 8.31 1ar731 SER 221 HA -0.03 0.10 0.72 -0.75 4.49 4.53 1ar731 SER 221 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 1ar731 SER 221 HB3 -0.10 0.05 -0.20 -0.04 3.93 3.64 1ar731 VAL 222 H -0.10 0.16 0.19 -0.55 8.24 7.93 1ar731 VAL 222 HA 0.13 0.32 1.02 -0.75 4.13 4.84 1ar731 VAL 222 HB -0.23 0.09 0.08 -0.04 2.12 2.01 1ar731 VAL 222 HG13 0.13 -0.01 -0.20 -0.04 0.97 0.84 1ar731 VAL 222 HG23 -0.76 -0.03 -0.12 -0.04 0.95 -0.00 1ar731 ARG 223 H 0.04 0.58 0.30 -0.55 8.46 8.83 1ar731 ARG 223 HA 0.02 0.09 0.45 -0.75 4.34 4.14 1ar731 ARG 223 HB2 -0.09 -0.14 0.10 -0.04 1.90 1.73 1ar731 ARG 223 HB3 -0.14 0.14 -0.12 -0.04 1.80 1.63 1ar731 ARG 223 HG2 -0.80 0.02 -0.25 -0.04 1.67 0.60 1ar731 ARG 223 HG3 -0.19 -0.01 -0.33 -0.04 1.67 1.10 1ar731 ARG 223 HD2 -0.23 -0.02 -0.09 -0.04 3.22 2.83 1ar731 ARG 223 HD3 -0.76 0.03 -0.16 -0.04 3.22 2.29 1ar731 LEU 224 H 0.02 0.12 0.13 -0.55 8.37 8.10 1ar731 LEU 224 HA -0.02 0.02 0.42 -0.75 4.35 4.01 1ar731 LEU 224 HB2 -0.27 -0.03 -0.03 -0.04 1.64 1.27 1ar731 LEU 224 HB3 -0.24 -0.05 0.43 -0.04 1.64 1.74 1ar731 LEU 224 HG -0.08 -0.02 0.07 -0.04 1.64 1.57 1ar731 LEU 224 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.70 1ar731 LEU 224 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 1ar731 LEU 225 H 0.01 0.01 0.10 -0.55 8.37 7.95 1ar731 LEU 225 HA -0.57 0.30 0.56 -0.75 4.35 3.89 1ar731 LEU 225 HB2 -0.10 -0.07 0.14 -0.04 1.64 1.57 1ar731 LEU 225 HB3 -0.09 -0.07 0.11 -0.04 1.64 1.55 1ar731 LEU 225 HG -0.16 0.06 -0.12 -0.04 1.64 1.38 1ar731 LEU 225 HD13 -0.47 0.08 0.09 -0.04 0.93 0.59 1ar731 LEU 225 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 1ar731 ARG 226 H -0.22 0.80 0.22 -0.55 8.46 8.71 1ar731 ARG 226 HA -0.07 0.00 0.57 -0.75 4.34 4.09 1ar731 ARG 226 HB2 -0.06 -0.08 0.05 -0.04 1.90 1.78 1ar731 ARG 226 HB3 -0.07 0.03 -0.35 -0.04 1.80 1.36 1ar731 ARG 226 HG2 -0.07 -0.10 -0.72 -0.04 1.67 0.74 1ar731 ARG 226 HG3 -0.09 0.22 -0.50 -0.04 1.67 1.25 1ar731 ARG 226 HD2 -0.04 -0.03 -0.12 -0.04 3.22 3.00 1ar731 ARG 226 HD3 -0.03 -0.12 -0.23 -0.04 3.22 2.79 1ar731 ASP 227 H -0.04 0.05 0.12 -0.55 8.40 7.97 1ar731 ASP 227 HA 0.00 0.09 0.85 -0.75 4.63 4.82 1ar731 ASP 227 HB2 -0.03 -0.05 0.12 -0.04 2.71 2.71 1ar731 ASP 227 HB3 -0.03 0.13 0.05 -0.04 2.70 2.80 1ar731 THR 228 H -0.25 0.04 0.20 -0.55 8.28 7.73 1ar731 THR 228 HA -0.25 0.39 0.85 -0.75 4.39 4.62 1ar731 THR 228 HB -1.23 0.15 -0.01 -0.04 4.32 3.19 1ar731 THR 228 HG23 -0.25 -0.03 -0.04 -0.04 1.22 0.86 1ar731 THR 229 H 0.01 0.24 0.22 -0.55 8.28 8.20 1ar731 THR 229 HA 0.01 0.23 0.93 -0.75 4.39 4.80 1ar731 THR 229 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 1ar731 THR 229 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 1ar731 HIS 230 H 0.13 0.07 -0.16 -0.55 8.41 7.90 1ar731 HIS 230 HA 0.01 0.12 0.21 -0.75 4.63 4.21 1ar731 HIS 230 HB2 -0.06 0.01 0.06 -0.04 3.26 3.23 1ar731 HIS 230 HB3 0.03 0.01 0.15 -0.04 3.20 3.36 1ar731 HIS 230 HD2 0.19 -0.01 -0.02 -0.04 6.97 7.09 1ar731 HIS 230 HE1 -0.06 0.05 0.03 -0.04 7.75 7.72 1ar731 ILE 231 H 0.04 0.33 -0.55 -0.55 8.25 7.51 1ar731 ILE 231 HA 0.03 0.05 0.44 -0.75 4.18 3.95 1ar731 ILE 231 HB 0.06 0.07 -0.14 -0.04 1.89 1.85 1ar731 ILE 231 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.42 1ar731 ILE 231 HG13 0.03 0.09 0.03 -0.04 1.21 1.32 1ar731 ILE 231 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1ar731 ILE 231 HD13 0.03 -0.01 0.10 -0.04 0.88 0.96 1ar731 GLU 232 H 0.01 0.19 0.14 -0.55 8.60 8.40 1ar731 GLU 232 HA 0.01 0.18 0.36 -0.75 4.29 4.08 1ar731 GLU 232 HB2 0.00 -0.14 0.10 -0.04 2.09 2.01 1ar731 GLU 232 HB3 0.00 0.18 0.02 -0.04 1.99 2.15 1ar731 GLU 232 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.19 1ar731 GLU 232 HG3 -0.00 -0.07 -0.10 -0.04 2.34 2.13 1ar731 GLN 233 H 0.01 0.21 -0.09 -0.55 8.47 8.05 1ar731 GLN 233 HA 0.01 0.12 0.69 -0.75 4.36 4.42 1ar731 GLN 233 HB2 0.01 0.06 -0.16 -0.04 2.15 2.02 1ar731 GLN 233 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1ar731 GLN 233 HG2 0.01 0.15 -0.10 -0.04 2.40 2.42 1ar731 GLN 233 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1ar731 GLN 233 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1ar731 GLN 233 HE22 0.01 0.02 -0.03 -0.04 7.69 7.64 1ar731 LYS 234 H 0.00 0.12 0.02 -0.55 8.42 8.01 1ar731 LYS 234 HA 0.00 0.08 0.81 -0.75 4.32 4.45 1ar731 LYS 234 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1ar731 LYS 234 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 1ar731 LYS 234 HG2 -0.00 -0.05 -0.04 -0.04 1.46 1.32 1ar731 LYS 234 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1ar731 LYS 234 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1ar731 LYS 234 HD3 0.00 0.03 0.12 -0.04 1.68 1.79 1ar731 LYS 234 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1ar731 LYS 234 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 1ar731 ALA 235 H 0.00 0.08 0.06 -0.55 8.40 7.99 1ar731 ALA 235 HA 0.00 0.04 0.17 -0.75 4.34 3.80 1ar731 ALA 235 HB3 0.00 0.04 0.01 -0.04 1.41 1.42