============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 60.299 22.189 25.413 -99.200 -91.000 PHE 7 1.000 49.771 21.197 21.577 -99.200 -91.000 PHE 25 1.000 43.863 24.208 31.434 -99.200 -91.000 TYR 40 0.840 28.169 26.178 24.735 -99.200 -91.000 PHE 57 1.000 45.281 33.274 20.695 -99.200 -91.000 TYR 64 0.840 31.669 20.966 18.475 -99.200 -91.000 HIS 108 0.900 21.480 10.605 46.695 -99.200 -91.000 PHE 111 1.000 27.412 11.609 46.001 -99.200 -91.000 PHE 113 1.000 25.106 21.627 40.448 -99.200 -91.000 TYR 115 0.840 31.242 12.786 44.367 -99.200 -91.000 PHE 120 1.000 28.685 9.155 33.819 -99.200 -91.000 PHE 123 1.000 33.487 6.300 32.589 -99.200 -91.000 TRP 133 1.040 42.071 9.641 20.482 -99.200 -91.000 TRP6 133 1.020 42.746 10.620 22.522 -99.200 -91.000 PHE 166 1.000 28.113 15.813 49.110 -99.200 -91.000 TYR 167 0.840 36.035 21.730 44.222 -99.200 -91.000 TRP 185 1.040 41.488 3.474 28.360 -99.200 -91.000 TRP6 185 1.020 40.397 5.506 28.848 -99.200 -91.000 TYR 199 0.840 43.004 28.650 48.068 -99.200 -91.000 HIS 207 0.900 31.734 40.124 41.012 -99.200 -91.000 HIS 215 0.900 42.462 31.981 56.404 -99.200 -91.000 PHE 225 1.000 43.064 33.373 45.836 -99.200 -91.000 HIS 242 0.900 59.262 17.915 23.854 -99.200 -91.000 TYR 245 0.840 58.791 5.932 31.381 -99.200 -91.000 TYR 251 0.840 52.332 15.248 36.251 -99.200 -91.000 PHE 252 1.000 48.992 17.727 43.828 -99.200 -91.000 TRP 260 1.040 52.599 27.047 54.354 -99.200 -91.000 TRP6 260 1.020 54.842 27.219 55.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5qH1 PRO 3 HA 0.01 -0.01 0.16 -0.51 4.44 4.09 1h5qH1 PRO 3 HB2 0.01 -0.05 -0.01 -0.04 2.28 2.20 1h5qH1 PRO 3 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1h5qH1 PRO 3 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.92 1h5qH1 PRO 3 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.97 1h5qH1 PRO 3 HD2 0.00 -0.02 0.03 -0.04 3.68 3.65 1h5qH1 PRO 3 HD3 0.00 -0.01 0.03 -0.04 3.65 3.64 1h5qH1 GLY 4 H 0.02 0.18 0.10 -0.55 8.43 8.19 1h5qH1 GLY 4 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1h5qH1 GLY 4 HA3 0.03 0.20 0.58 -0.51 4.01 4.32 1h5qH1 PHE 5 H 0.16 0.17 0.13 -0.55 8.34 8.24 1h5qH1 PHE 5 HA -0.05 0.12 0.74 -0.75 4.62 4.69 1h5qH1 PHE 5 HB2 -0.07 -0.01 0.06 -0.04 3.15 3.09 1h5qH1 PHE 5 HB3 -0.06 -0.02 0.17 -0.04 3.06 3.10 1h5qH1 PHE 5 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.01 1h5qH1 PHE 5 HE2 -0.49 -0.00 -0.09 -0.04 7.38 6.75 1h5qH1 PHE 5 HZ -0.54 -0.01 -0.09 -0.04 7.32 6.65 1h5qH1 THR 6 H -0.37 0.25 0.14 -0.55 8.28 7.74 1h5qH1 THR 6 HA -0.18 0.19 0.98 -0.75 4.39 4.64 1h5qH1 THR 6 HB -0.13 -0.01 -0.02 -0.04 4.32 4.11 1h5qH1 THR 6 HG23 -0.10 0.00 -0.20 -0.04 1.22 0.88 1h5qH1 ILE 7 H -0.21 0.26 0.10 -0.55 8.25 7.85 1h5qH1 ILE 7 HA -0.26 0.14 0.85 -0.75 4.18 4.16 1h5qH1 ILE 7 HB -0.22 -0.03 0.08 -0.04 1.89 1.68 1h5qH1 ILE 7 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.41 1h5qH1 ILE 7 HG13 -0.44 -0.07 -0.35 -0.04 1.21 0.30 1h5qH1 ILE 7 HG23 -0.59 0.02 -0.21 -0.04 0.93 0.11 1h5qH1 ILE 7 HD13 0.14 0.02 -0.15 -0.04 0.88 0.85 1h5qH1 SER 8 H -0.24 0.20 0.11 -0.55 8.46 7.98 1h5qH1 SER 8 HA -0.22 0.34 1.08 -0.75 4.49 4.94 1h5qH1 SER 8 HB2 -0.10 -0.00 -0.03 -0.04 3.95 3.78 1h5qH1 SER 8 HB3 -0.10 -0.01 0.11 -0.04 3.93 3.89 1h5qH1 PHE 9 H -0.04 0.81 0.19 -0.55 8.34 8.74 1h5qH1 PHE 9 HA -0.02 0.19 0.73 -0.75 4.62 4.76 1h5qH1 PHE 9 HB2 -0.02 0.02 -0.23 -0.04 3.15 2.88 1h5qH1 PHE 9 HB3 -0.01 -0.03 0.00 -0.04 3.06 2.98 1h5qH1 PHE 9 HD2 -0.02 0.06 -0.09 -0.04 7.28 7.19 1h5qH1 PHE 9 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 1h5qH1 PHE 9 HZ -0.00 0.09 -0.14 -0.04 7.32 7.22 1h5qH1 VAL 10 H 0.04 0.00 -0.16 -0.55 8.24 7.57 1h5qH1 VAL 10 HA 0.06 0.31 0.52 -0.75 4.13 4.27 1h5qH1 VAL 10 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 1h5qH1 VAL 10 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1h5qH1 VAL 10 HG23 0.02 0.01 0.10 -0.04 0.95 1.03 1h5qH1 ASN 11 H 0.04 0.21 0.28 -0.55 8.53 8.52 1h5qH1 ASN 11 HA 0.03 -0.01 0.37 -0.75 4.76 4.40 1h5qH1 ASN 11 HB2 0.02 0.20 0.01 -0.04 2.88 3.07 1h5qH1 ASN 11 HB3 0.02 -0.01 0.21 -0.04 2.79 2.97 1h5qH1 ASN 11 HD21 0.02 -0.03 0.03 -0.04 7.03 7.00 1h5qH1 ASN 11 HD22 0.02 0.04 0.10 -0.04 7.74 7.87 1h5qH1 LYS 12 H 0.06 0.47 -0.19 -0.55 8.42 8.20 1h5qH1 LYS 12 HA 0.01 0.21 0.91 -0.75 4.32 4.69 1h5qH1 LYS 12 HB2 0.10 0.06 0.00 -0.04 1.87 1.99 1h5qH1 LYS 12 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.65 1h5qH1 LYS 12 HG2 0.03 0.04 -0.10 -0.04 1.46 1.39 1h5qH1 LYS 12 HG3 0.07 0.17 -0.41 -0.04 1.46 1.25 1h5qH1 LYS 12 HD2 0.30 -0.04 0.02 -0.04 1.69 1.93 1h5qH1 LYS 12 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 1h5qH1 LYS 12 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1h5qH1 LYS 12 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1h5qH1 THR 13 H -0.01 0.24 0.25 -0.55 8.28 8.22 1h5qH1 THR 13 HA -0.01 0.34 1.10 -0.75 4.39 5.07 1h5qH1 THR 13 HB 0.01 0.09 0.17 -0.04 4.32 4.55 1h5qH1 THR 13 HG23 -0.00 -0.06 -0.32 -0.04 1.22 0.80 1h5qH1 ILE 14 H -0.05 0.70 0.34 -0.55 8.25 8.70 1h5qH1 ILE 14 HA -0.07 0.25 1.02 -0.75 4.18 4.62 1h5qH1 ILE 14 HB -0.11 -0.01 -0.00 -0.04 1.89 1.73 1h5qH1 ILE 14 HG12 -0.28 0.06 -0.29 -0.04 1.49 0.94 1h5qH1 ILE 14 HG13 -0.46 -0.04 -0.16 -0.04 1.21 0.50 1h5qH1 ILE 14 HG23 -0.12 -0.03 -0.32 -0.04 0.93 0.42 1h5qH1 ILE 14 HD13 -0.37 0.03 -0.20 -0.04 0.88 0.31 1h5qH1 ILE 15 H -0.05 0.58 0.37 -0.55 8.25 8.60 1h5qH1 ILE 15 HA -0.03 0.24 1.01 -0.75 4.18 4.64 1h5qH1 ILE 15 HB -0.10 -0.02 0.23 -0.04 1.89 1.95 1h5qH1 ILE 15 HG12 -0.12 -0.00 -0.05 -0.04 1.49 1.28 1h5qH1 ILE 15 HG13 -0.08 0.05 -0.11 -0.04 1.21 1.04 1h5qH1 ILE 15 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.61 1h5qH1 ILE 15 HD13 -0.19 -0.00 -0.05 -0.04 0.88 0.60 1h5qH1 VAL 16 H 0.01 0.64 0.33 -0.55 8.24 8.67 1h5qH1 VAL 16 HA -0.03 0.29 1.11 -0.75 4.13 4.75 1h5qH1 VAL 16 HB 0.06 -0.09 0.15 -0.04 2.12 2.20 1h5qH1 VAL 16 HG13 0.11 0.02 -0.11 -0.04 0.97 0.94 1h5qH1 VAL 16 HG23 0.01 0.03 -0.28 -0.04 0.95 0.68 1h5qH1 THR 17 H -0.02 0.57 0.37 -0.55 8.28 8.66 1h5qH1 THR 17 HA 0.03 0.10 0.95 -0.75 4.39 4.72 1h5qH1 THR 17 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1h5qH1 THR 17 HG23 -0.06 0.07 0.04 -0.04 1.22 1.23 1h5qH1 GLY 18 H 0.07 0.51 0.37 -0.55 8.43 8.83 1h5qH1 GLY 18 HA2 0.09 -0.09 0.47 -0.51 4.01 3.97 1h5qH1 GLY 18 HA3 0.07 0.04 0.58 -0.51 4.01 4.19 1h5qH1 GLY 19 H 0.10 0.37 -0.06 -0.55 8.43 8.30 1h5qH1 GLY 19 HA2 0.10 0.06 0.10 -0.51 4.01 3.76 1h5qH1 GLY 19 HA3 0.09 0.17 0.15 -0.51 4.01 3.91 1h5qH1 ASN 20 H 0.08 -0.01 -0.48 -0.55 8.53 7.57 1h5qH1 ASN 20 HA 0.03 0.30 0.66 -0.75 4.76 5.00 1h5qH1 ASN 20 HB2 -0.05 -0.01 0.04 -0.04 2.88 2.81 1h5qH1 ASN 20 HB3 -0.01 0.06 -0.09 -0.04 2.79 2.72 1h5qH1 ASN 20 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 1h5qH1 ASN 20 HD22 -0.04 0.00 -0.13 -0.04 7.74 7.53 1h5qH1 ARG 21 H 0.05 0.29 -0.09 -0.55 8.46 8.16 1h5qH1 ARG 21 HA 0.03 0.20 0.39 -0.75 4.34 4.21 1h5qH1 ARG 21 HB2 0.03 -0.06 0.16 -0.04 1.90 1.99 1h5qH1 ARG 21 HB3 0.02 0.17 -0.09 -0.04 1.80 1.85 1h5qH1 ARG 21 HG2 0.05 -0.10 -0.12 -0.04 1.67 1.46 1h5qH1 ARG 21 HG3 0.04 0.01 -0.17 -0.04 1.67 1.51 1h5qH1 ARG 21 HD2 0.04 0.04 -0.01 -0.04 3.22 3.24 1h5qH1 ARG 21 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 1h5qH1 GLY 22 H 0.02 0.15 0.15 -0.55 8.43 8.21 1h5qH1 GLY 22 HA2 0.02 0.03 0.39 -0.51 4.01 3.93 1h5qH1 GLY 22 HA3 0.03 0.06 0.44 -0.51 4.01 4.02 1h5qH1 ILE 23 H -0.00 0.18 0.21 -0.55 8.25 8.08 1h5qH1 ILE 23 HA -0.17 0.04 0.39 -0.75 4.18 3.70 1h5qH1 ILE 23 HB -0.02 0.06 0.12 -0.04 1.89 2.02 1h5qH1 ILE 23 HG12 -0.07 -0.00 0.02 -0.04 1.49 1.39 1h5qH1 ILE 23 HG13 -0.02 -0.13 0.09 -0.04 1.21 1.12 1h5qH1 ILE 23 HG23 -0.43 0.03 -0.06 -0.04 0.93 0.43 1h5qH1 ILE 23 HD13 0.01 0.03 -0.00 -0.04 0.88 0.88 1h5qH1 GLY 24 H 0.04 0.15 -0.05 -0.55 8.43 8.02 1h5qH1 GLY 24 HA2 0.29 0.04 0.31 -0.51 4.01 4.15 1h5qH1 GLY 24 HA3 0.12 0.44 0.30 -0.51 4.01 4.36 1h5qH1 LEU 25 H 0.02 0.25 -0.66 -0.55 8.37 7.44 1h5qH1 LEU 25 HA 0.05 0.31 0.30 -0.75 4.35 4.26 1h5qH1 LEU 25 HB2 0.03 -0.15 -0.53 -0.04 1.64 0.95 1h5qH1 LEU 25 HB3 0.01 0.07 -0.22 -0.04 1.64 1.46 1h5qH1 LEU 25 HG 0.04 0.01 -0.26 -0.04 1.64 1.38 1h5qH1 LEU 25 HD13 0.05 0.02 -0.06 -0.04 0.93 0.89 1h5qH1 LEU 25 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1h5qH1 ALA 26 H -0.07 0.29 -0.37 -0.55 8.40 7.70 1h5qH1 ALA 26 HA -0.03 0.03 0.35 -0.75 4.34 3.94 1h5qH1 ALA 26 HB3 -0.20 0.02 -0.08 -0.04 1.41 1.11 1h5qH1 PHE 27 H -0.13 0.45 -0.20 -0.55 8.34 7.91 1h5qH1 PHE 27 HA 0.01 -0.00 0.32 -0.75 4.62 4.20 1h5qH1 PHE 27 HB2 0.01 0.14 0.12 -0.04 3.15 3.38 1h5qH1 PHE 27 HB3 0.00 0.01 -0.07 -0.04 3.06 2.96 1h5qH1 PHE 27 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.13 1h5qH1 PHE 27 HE2 0.02 0.05 -0.19 -0.04 7.38 7.22 1h5qH1 PHE 27 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.17 1h5qH1 THR 28 H 0.14 0.56 -0.12 -0.55 8.28 8.31 1h5qH1 THR 28 HA 0.05 0.02 0.31 -0.75 4.39 4.02 1h5qH1 THR 28 HB 0.06 0.08 0.16 -0.04 4.32 4.58 1h5qH1 THR 28 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1h5qH1 ARG 29 H 0.03 0.64 -0.18 -0.55 8.46 8.40 1h5qH1 ARG 29 HA -0.17 0.06 0.40 -0.75 4.34 3.88 1h5qH1 ARG 29 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 1h5qH1 ARG 29 HB3 0.05 -0.02 -0.00 -0.04 1.80 1.79 1h5qH1 ARG 29 HG2 0.23 -0.01 -0.01 -0.04 1.67 1.84 1h5qH1 ARG 29 HG3 0.08 0.15 0.02 -0.04 1.67 1.88 1h5qH1 ARG 29 HD2 0.10 -0.06 -0.09 -0.04 3.22 3.14 1h5qH1 ARG 29 HD3 0.07 -0.08 -0.15 -0.04 3.22 3.02 1h5qH1 ALA 30 H -0.00 0.48 -0.26 -0.55 8.40 8.07 1h5qH1 ALA 30 HA -0.07 0.03 0.40 -0.75 4.34 3.95 1h5qH1 ALA 30 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 1h5qH1 VAL 31 H 0.04 0.64 -0.05 -0.55 8.24 8.32 1h5qH1 VAL 31 HA 0.21 0.05 0.41 -0.75 4.13 4.04 1h5qH1 VAL 31 HB -0.04 0.01 -0.05 -0.04 2.12 2.00 1h5qH1 VAL 31 HG13 0.04 0.00 -0.09 -0.04 0.97 0.89 1h5qH1 VAL 31 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.84 1h5qH1 ALA 32 H -0.13 0.46 -0.30 -0.55 8.40 7.89 1h5qH1 ALA 32 HA -0.03 0.29 0.42 -0.75 4.34 4.27 1h5qH1 ALA 32 HB3 -0.22 -0.00 0.00 -0.04 1.41 1.15 1h5qH1 ALA 33 H -0.51 0.51 -0.19 -0.55 8.40 7.66 1h5qH1 ALA 33 HA -0.14 0.07 0.45 -0.75 4.34 3.96 1h5qH1 ALA 33 HB3 -0.23 0.00 0.11 -0.04 1.41 1.26 1h5qH1 ALA 34 H -0.02 0.25 -0.54 -0.55 8.40 7.55 1h5qH1 ALA 34 HA -0.03 0.09 0.61 -0.75 4.34 4.26 1h5qH1 ALA 34 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 1h5qH1 GLY 35 H 0.03 0.49 -0.57 -0.55 8.43 7.84 1h5qH1 GLY 35 HA2 0.06 0.12 0.21 -0.51 4.01 3.90 1h5qH1 GLY 35 HA3 0.06 -0.06 0.56 -0.51 4.01 4.06 1h5qH1 ALA 36 H 0.13 0.44 -0.01 -0.55 8.40 8.41 1h5qH1 ALA 36 HA 0.08 0.33 0.57 -0.75 4.34 4.56 1h5qH1 ALA 36 HB3 -0.00 -0.06 -0.12 -0.04 1.41 1.19 1h5qH1 ASN 37 H 0.03 0.61 0.43 -0.55 8.53 9.06 1h5qH1 ASN 37 HA 0.04 0.12 0.82 -0.75 4.76 4.99 1h5qH1 ASN 37 HB2 0.03 0.01 0.09 -0.04 2.88 2.96 1h5qH1 ASN 37 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 1h5qH1 ASN 37 HD21 0.03 -0.06 0.04 -0.04 7.03 7.00 1h5qH1 ASN 37 HD22 0.03 0.11 -0.14 -0.04 7.74 7.69 1h5qH1 VAL 38 H 0.05 0.49 0.32 -0.55 8.24 8.54 1h5qH1 VAL 38 HA 0.01 0.33 1.19 -0.75 4.13 4.91 1h5qH1 VAL 38 HB 0.05 -0.09 0.03 -0.04 2.12 2.06 1h5qH1 VAL 38 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 1h5qH1 VAL 38 HG23 0.01 0.07 -0.31 -0.04 0.95 0.68 1h5qH1 ALA 39 H 0.03 0.63 0.29 -0.55 8.40 8.80 1h5qH1 ALA 39 HA 0.23 0.23 0.90 -0.75 4.34 4.94 1h5qH1 ALA 39 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1h5qH1 VAL 40 H 0.20 0.67 0.31 -0.55 8.24 8.87 1h5qH1 VAL 40 HA 0.10 0.20 0.93 -0.75 4.13 4.61 1h5qH1 VAL 40 HB 0.12 -0.03 0.08 -0.04 2.12 2.25 1h5qH1 VAL 40 HG13 0.12 -0.07 -0.36 -0.04 0.97 0.62 1h5qH1 VAL 40 HG23 0.08 0.05 -0.16 -0.04 0.95 0.87 1h5qH1 ILE 41 H 0.09 0.56 0.36 -0.55 8.25 8.71 1h5qH1 ILE 41 HA 0.15 0.38 1.03 -0.75 4.18 4.99 1h5qH1 ILE 41 HB 0.01 -0.05 0.16 -0.04 1.89 1.97 1h5qH1 ILE 41 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.48 1h5qH1 ILE 41 HG13 -0.01 0.01 -0.24 -0.04 1.21 0.92 1h5qH1 ILE 41 HG23 -0.02 -0.04 -0.02 -0.04 0.93 0.80 1h5qH1 ILE 41 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.63 1h5qH1 TYR 42 H -0.08 0.67 0.40 -0.55 8.29 8.73 1h5qH1 TYR 42 HA 0.03 0.02 0.86 -0.75 4.56 4.72 1h5qH1 TYR 42 HB2 0.03 -0.20 0.13 -0.04 3.06 2.97 1h5qH1 TYR 42 HB3 0.04 0.05 -0.21 -0.04 2.98 2.82 1h5qH1 TYR 42 HD2 0.04 -0.11 -0.26 -0.04 7.15 6.77 1h5qH1 TYR 42 HE2 0.01 0.08 -0.36 -0.04 6.85 6.54 1h5qH1 ARG 43 H 0.19 -0.02 0.19 -0.55 8.46 8.27 1h5qH1 ARG 43 HA -0.09 0.21 0.84 -0.75 4.34 4.55 1h5qH1 ARG 43 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1h5qH1 ARG 43 HB3 0.07 -0.09 0.17 -0.04 1.80 1.91 1h5qH1 ARG 43 HG2 0.03 0.07 -0.30 -0.04 1.67 1.44 1h5qH1 ARG 43 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1h5qH1 ARG 43 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 1h5qH1 ARG 43 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1h5qH1 SER 44 H 0.20 -0.18 0.20 -0.55 8.46 8.13 1h5qH1 SER 44 HA 0.18 0.25 0.61 -0.75 4.49 4.78 1h5qH1 SER 44 HB2 0.08 0.05 0.11 -0.04 3.95 4.14 1h5qH1 SER 44 HB3 0.07 0.16 -0.15 -0.04 3.93 3.97 1h5qH1 ALA 45 H 0.22 -0.16 0.14 -0.55 8.40 8.05 1h5qH1 ALA 45 HA 0.05 0.10 0.49 -0.75 4.34 4.23 1h5qH1 ALA 45 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1h5qH1 ALA 46 H 0.02 0.15 0.22 -0.55 8.40 8.24 1h5qH1 ALA 46 HA 0.01 0.18 0.42 -0.75 4.34 4.20 1h5qH1 ALA 46 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1h5qH1 ASP 47 H -0.04 0.02 -0.21 -0.55 8.40 7.62 1h5qH1 ASP 47 HA -0.06 0.28 0.88 -0.75 4.63 4.98 1h5qH1 ASP 47 HB2 -0.03 0.03 0.14 -0.04 2.71 2.81 1h5qH1 ASP 47 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1h5qH1 ALA 48 H -0.23 0.33 -0.38 -0.55 8.40 7.56 1h5qH1 ALA 48 HA -0.19 0.09 0.33 -0.75 4.34 3.81 1h5qH1 ALA 48 HB3 -0.87 0.01 -0.04 -0.04 1.41 0.46 1h5qH1 VAL 49 H -0.23 0.18 -0.23 -0.55 8.24 7.42 1h5qH1 VAL 49 HA -0.10 0.07 0.39 -0.75 4.13 3.74 1h5qH1 VAL 49 HB -0.06 0.01 0.05 -0.04 2.12 2.08 1h5qH1 VAL 49 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.84 1h5qH1 VAL 49 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1h5qH1 GLU 50 H -0.07 0.08 -0.22 -0.55 8.60 7.85 1h5qH1 GLU 50 HA -0.03 0.10 0.37 -0.75 4.29 3.97 1h5qH1 GLU 50 HB2 -0.03 0.06 0.08 -0.04 2.09 2.16 1h5qH1 GLU 50 HB3 -0.02 0.05 0.03 -0.04 1.99 2.00 1h5qH1 GLU 50 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1h5qH1 GLU 50 HG3 -0.04 -0.11 0.08 -0.04 2.34 2.22 1h5qH1 VAL 51 H -0.05 0.54 -0.08 -0.55 8.24 8.10 1h5qH1 VAL 51 HA -0.01 0.04 0.38 -0.75 4.13 3.78 1h5qH1 VAL 51 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 1h5qH1 VAL 51 HG13 0.01 0.06 -0.10 -0.04 0.97 0.90 1h5qH1 VAL 51 HG23 -0.02 0.01 0.03 -0.04 0.95 0.94 1h5qH1 THR 52 H -0.04 0.45 -0.28 -0.55 8.28 7.87 1h5qH1 THR 52 HA 0.03 0.05 0.36 -0.75 4.39 4.07 1h5qH1 THR 52 HB -0.02 0.10 0.11 -0.04 4.32 4.47 1h5qH1 THR 52 HG23 0.04 -0.00 -0.29 -0.04 1.22 0.92 1h5qH1 GLU 53 H -0.01 0.51 -0.10 -0.55 8.60 8.44 1h5qH1 GLU 53 HA 0.01 0.06 0.43 -0.75 4.29 4.04 1h5qH1 GLU 53 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1h5qH1 GLU 53 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.98 1h5qH1 GLU 53 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1h5qH1 GLU 53 HG3 -0.02 0.29 0.12 -0.04 2.34 2.69 1h5qH1 LYS 54 H 0.01 0.51 -0.19 -0.55 8.42 8.19 1h5qH1 LYS 54 HA -0.00 0.02 0.40 -0.75 4.32 3.98 1h5qH1 LYS 54 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 1h5qH1 LYS 54 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 1h5qH1 LYS 54 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1h5qH1 LYS 54 HG3 -0.01 0.15 0.06 -0.04 1.46 1.62 1h5qH1 LYS 54 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 1h5qH1 LYS 54 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1h5qH1 LYS 54 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1h5qH1 LYS 54 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1h5qH1 VAL 55 H 0.06 0.39 -0.25 -0.55 8.24 7.89 1h5qH1 VAL 55 HA 0.17 0.01 0.42 -0.75 4.13 3.98 1h5qH1 VAL 55 HB 0.11 0.13 0.10 -0.04 2.12 2.42 1h5qH1 VAL 55 HG13 0.25 -0.00 -0.20 -0.04 0.97 0.98 1h5qH1 VAL 55 HG23 0.11 0.05 0.01 -0.04 0.95 1.08 1h5qH1 GLY 56 H 0.07 0.39 -0.18 -0.55 8.43 8.17 1h5qH1 GLY 56 HA2 0.11 0.03 0.29 -0.51 4.01 3.93 1h5qH1 GLY 56 HA3 0.06 0.05 0.32 -0.51 4.01 3.93 1h5qH1 LYS 57 H 0.03 0.38 -0.17 -0.55 8.42 8.11 1h5qH1 LYS 57 HA 0.01 0.07 0.54 -0.75 4.32 4.19 1h5qH1 LYS 57 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1h5qH1 LYS 57 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 1h5qH1 LYS 57 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1h5qH1 LYS 57 HG3 0.01 0.14 0.06 -0.04 1.46 1.62 1h5qH1 LYS 57 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.57 1h5qH1 LYS 57 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1h5qH1 LYS 57 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1h5qH1 LYS 57 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1h5qH1 GLU 58 H -0.04 0.58 -0.09 -0.55 8.60 8.50 1h5qH1 GLU 58 HA -0.19 -0.02 0.40 -0.75 4.29 3.73 1h5qH1 GLU 58 HB2 -0.19 -0.05 0.12 -0.04 2.09 1.93 1h5qH1 GLU 58 HB3 -0.32 0.07 0.18 -0.04 1.99 1.89 1h5qH1 GLU 58 HG2 -1.44 0.06 -0.20 -0.04 2.34 0.72 1h5qH1 GLU 58 HG3 -0.42 -0.04 0.05 -0.04 2.34 1.89 1h5qH1 PHE 59 H 0.08 0.43 -0.25 -0.55 8.34 8.05 1h5qH1 PHE 59 HA 0.02 0.17 0.84 -0.75 4.62 4.90 1h5qH1 PHE 59 HB2 0.03 0.04 -0.08 -0.04 3.15 3.10 1h5qH1 PHE 59 HB3 0.03 0.11 -0.09 -0.04 3.06 3.08 1h5qH1 PHE 59 HD2 0.03 0.13 -0.01 -0.04 7.28 7.39 1h5qH1 PHE 59 HE2 0.03 -0.08 -0.02 -0.04 7.38 7.27 1h5qH1 PHE 59 HZ 0.02 -0.11 -0.04 -0.04 7.32 7.16 1h5qH1 GLY 60 H 0.06 0.22 -0.27 -0.55 8.43 7.89 1h5qH1 GLY 60 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1h5qH1 GLY 60 HA3 0.05 -0.03 0.40 -0.51 4.01 3.93 1h5qH1 VAL 61 H 0.10 0.37 0.07 -0.55 8.24 8.22 1h5qH1 VAL 61 HA 0.06 0.17 0.85 -0.75 4.13 4.46 1h5qH1 VAL 61 HB 0.06 -0.03 -0.02 -0.04 2.12 2.10 1h5qH1 VAL 61 HG13 0.09 0.06 -0.32 -0.04 0.97 0.76 1h5qH1 VAL 61 HG23 0.11 -0.03 -0.20 -0.04 0.95 0.79 1h5qH1 LYS 62 H 0.05 0.17 0.17 -0.55 8.42 8.25 1h5qH1 LYS 62 HA 0.04 0.09 0.75 -0.75 4.32 4.44 1h5qH1 LYS 62 HB2 0.04 -0.00 0.15 -0.04 1.87 2.01 1h5qH1 LYS 62 HB3 0.04 0.03 0.02 -0.04 1.79 1.84 1h5qH1 LYS 62 HG2 0.03 -0.00 0.01 -0.04 1.46 1.45 1h5qH1 LYS 62 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.40 1h5qH1 LYS 62 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1h5qH1 LYS 62 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 1h5qH1 LYS 62 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 1h5qH1 LYS 62 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1h5qH1 THR 63 H 0.04 0.23 0.27 -0.55 8.28 8.28 1h5qH1 THR 63 HA 0.06 0.33 0.89 -0.75 4.39 4.92 1h5qH1 THR 63 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 1h5qH1 THR 63 HG23 0.07 -0.00 -0.22 -0.04 1.22 1.02 1h5qH1 LYS 64 H 0.08 0.49 0.32 -0.55 8.42 8.77 1h5qH1 LYS 64 HA -0.05 0.03 0.54 -0.75 4.32 4.09 1h5qH1 LYS 64 HB2 -0.01 0.17 -0.17 -0.04 1.87 1.82 1h5qH1 LYS 64 HB3 0.09 -0.03 -0.07 -0.04 1.79 1.74 1h5qH1 LYS 64 HG2 -0.78 0.05 -0.16 -0.04 1.46 0.53 1h5qH1 LYS 64 HG3 -0.21 -0.05 0.12 -0.04 1.46 1.27 1h5qH1 LYS 64 HD2 -0.06 0.05 -0.03 -0.04 1.69 1.60 1h5qH1 LYS 64 HD3 -0.03 0.00 -0.10 -0.04 1.68 1.51 1h5qH1 LYS 64 HE2 -0.48 -0.02 -0.05 -0.04 2.99 2.40 1h5qH1 LYS 64 HE3 -0.18 -0.03 0.01 -0.04 2.99 2.74 1h5qH1 ALA 65 H -0.11 0.17 0.17 -0.55 8.40 8.07 1h5qH1 ALA 65 HA 0.16 0.28 0.99 -0.75 4.34 5.02 1h5qH1 ALA 65 HB3 0.07 -0.03 -0.04 -0.04 1.41 1.37 1h5qH1 TYR 66 H 0.36 0.72 0.32 -0.55 8.29 9.14 1h5qH1 TYR 66 HA 0.03 0.16 0.88 -0.75 4.56 4.88 1h5qH1 TYR 66 HB2 -0.02 -0.07 0.00 -0.04 3.06 2.94 1h5qH1 TYR 66 HB3 -0.04 0.04 -0.10 -0.04 2.98 2.84 1h5qH1 TYR 66 HD2 0.01 -0.00 -0.19 -0.04 7.15 6.93 1h5qH1 TYR 66 HE2 0.00 0.04 -0.17 -0.04 6.85 6.69 1h5qH1 GLN 67 H -0.09 0.21 0.08 -0.55 8.47 8.13 1h5qH1 GLN 67 HA -1.14 0.05 0.60 -0.75 4.36 3.12 1h5qH1 GLN 67 HB2 -0.36 -0.04 0.02 -0.04 2.15 1.73 1h5qH1 GLN 67 HB3 -0.15 0.03 0.16 -0.04 2.02 2.01 1h5qH1 GLN 67 HG2 -0.17 -0.05 -0.17 -0.04 2.40 1.97 1h5qH1 GLN 67 HG3 -0.39 0.06 -0.07 -0.04 2.39 1.95 1h5qH1 GLN 67 HE21 0.05 -0.04 0.02 -0.04 6.97 6.96 1h5qH1 GLN 67 HE22 0.00 0.42 0.13 -0.04 7.69 8.20 1h5qH1 CYS 68 H -0.27 0.68 0.31 -0.55 8.50 8.66 1h5qH1 CYS 68 HA -0.08 0.06 0.70 -0.75 4.58 4.51 1h5qH1 CYS 68 HB2 -0.05 0.13 -0.38 -0.04 2.97 2.63 1h5qH1 CYS 68 HB3 -0.07 -0.03 -0.08 -0.04 2.97 2.75 1h5qH1 ASP 69 H -0.05 0.19 0.09 -0.55 8.40 8.08 1h5qH1 ASP 69 HA -0.03 0.01 0.57 -0.75 4.63 4.42 1h5qH1 ASP 69 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 1h5qH1 ASP 69 HB3 -0.01 0.00 0.20 -0.04 2.70 2.85 1h5qH1 VAL 70 H -0.03 0.15 0.19 -0.55 8.24 8.00 1h5qH1 VAL 70 HA -0.05 0.14 0.27 -0.75 4.13 3.73 1h5qH1 VAL 70 HB -0.07 0.16 0.12 -0.04 2.12 2.30 1h5qH1 VAL 70 HG13 -0.05 0.01 0.05 -0.04 0.97 0.94 1h5qH1 VAL 70 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 1h5qH1 SER 71 H 0.02 -0.05 -0.50 -0.55 8.46 7.39 1h5qH1 SER 71 HA 0.24 0.24 0.61 -0.75 4.49 4.82 1h5qH1 SER 71 HB2 0.14 0.00 0.06 -0.04 3.95 4.11 1h5qH1 SER 71 HB3 0.06 -0.00 -0.17 -0.04 3.93 3.77 1h5qH1 ASN 72 H 0.05 0.50 -0.31 -0.55 8.53 8.22 1h5qH1 ASN 72 HA 0.11 0.14 0.84 -0.75 4.76 5.10 1h5qH1 ASN 72 HB2 0.03 -0.00 0.00 -0.04 2.88 2.87 1h5qH1 ASN 72 HB3 0.02 0.08 0.15 -0.04 2.79 2.99 1h5qH1 ASN 72 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1h5qH1 ASN 72 HD22 0.02 0.04 0.00 -0.04 7.74 7.77 1h5qH1 THR 73 H 0.15 0.20 0.13 -0.55 8.28 8.21 1h5qH1 THR 73 HA 0.08 0.15 0.28 -0.75 4.39 4.15 1h5qH1 THR 73 HB 0.09 -0.09 0.17 -0.04 4.32 4.45 1h5qH1 THR 73 HG23 0.08 0.03 -0.12 -0.04 1.22 1.17 1h5qH1 ASP 74 H 0.03 0.11 -0.00 -0.55 8.40 7.99 1h5qH1 ASP 74 HA -0.01 0.14 0.44 -0.75 4.63 4.45 1h5qH1 ASP 74 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 1h5qH1 ASP 74 HB3 -0.00 0.07 0.00 -0.04 2.70 2.73 1h5qH1 ILE 75 H 0.00 0.05 -0.28 -0.55 8.25 7.48 1h5qH1 ILE 75 HA -0.02 0.10 0.42 -0.75 4.18 3.92 1h5qH1 ILE 75 HB -0.01 0.09 0.06 -0.04 1.89 1.99 1h5qH1 ILE 75 HG12 -0.01 0.07 0.02 -0.04 1.49 1.53 1h5qH1 ILE 75 HG13 -0.00 -0.10 0.02 -0.04 1.21 1.09 1h5qH1 ILE 75 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1h5qH1 ILE 75 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 1h5qH1 VAL 76 H -0.03 0.45 -0.27 -0.55 8.24 7.84 1h5qH1 VAL 76 HA -0.09 -0.00 0.40 -0.75 4.13 3.68 1h5qH1 VAL 76 HB -0.08 0.16 0.09 -0.04 2.12 2.25 1h5qH1 VAL 76 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.53 1h5qH1 VAL 76 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.79 1h5qH1 THR 77 H -0.06 0.50 -0.05 -0.55 8.28 8.12 1h5qH1 THR 77 HA -0.11 0.04 0.39 -0.75 4.39 3.95 1h5qH1 THR 77 HB -0.04 0.03 0.17 -0.04 4.32 4.44 1h5qH1 THR 77 HG23 -0.06 0.00 -0.08 -0.04 1.22 1.04 1h5qH1 LYS 78 H -0.05 0.57 -0.16 -0.55 8.42 8.23 1h5qH1 LYS 78 HA -0.05 0.05 0.40 -0.75 4.32 3.96 1h5qH1 LYS 78 HB2 -0.03 0.05 0.12 -0.04 1.87 1.97 1h5qH1 LYS 78 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 1h5qH1 LYS 78 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1h5qH1 LYS 78 HG3 -0.02 0.09 0.08 -0.04 1.46 1.57 1h5qH1 LYS 78 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 1h5qH1 LYS 78 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1h5qH1 LYS 78 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1h5qH1 LYS 78 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1h5qH1 THR 79 H -0.07 0.52 -0.22 -0.55 8.28 7.96 1h5qH1 THR 79 HA -0.07 0.01 0.42 -0.75 4.39 3.99 1h5qH1 THR 79 HB -0.12 0.08 0.14 -0.04 4.32 4.38 1h5qH1 THR 79 HG23 -0.20 -0.03 -0.17 -0.04 1.22 0.78 1h5qH1 ILE 80 H -0.15 0.68 -0.10 -0.55 8.25 8.13 1h5qH1 ILE 80 HA -0.23 -0.01 0.37 -0.75 4.18 3.56 1h5qH1 ILE 80 HB -0.18 0.13 0.09 -0.04 1.89 1.89 1h5qH1 ILE 80 HG12 -0.18 0.36 0.05 -0.04 1.49 1.68 1h5qH1 ILE 80 HG13 -0.24 -0.08 -0.12 -0.04 1.21 0.73 1h5qH1 ILE 80 HG23 -0.26 0.01 -0.21 -0.04 0.93 0.43 1h5qH1 ILE 80 HD13 -0.23 -0.04 -0.06 -0.04 0.88 0.51 1h5qH1 GLN 81 H -0.11 0.50 -0.19 -0.55 8.47 8.12 1h5qH1 GLN 81 HA -0.08 0.04 0.41 -0.75 4.36 3.97 1h5qH1 GLN 81 HB2 -0.05 0.10 0.13 -0.04 2.15 2.29 1h5qH1 GLN 81 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.92 1h5qH1 GLN 81 HG2 -0.07 -0.03 0.03 -0.04 2.40 2.29 1h5qH1 GLN 81 HG3 -0.09 0.37 0.14 -0.04 2.39 2.78 1h5qH1 GLN 81 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1h5qH1 GLN 81 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.60 1h5qH1 GLN 82 H -0.07 0.50 -0.22 -0.55 8.47 8.12 1h5qH1 GLN 82 HA 0.00 0.03 0.43 -0.75 4.36 4.07 1h5qH1 GLN 82 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 1h5qH1 GLN 82 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1h5qH1 GLN 82 HG2 0.17 -0.05 -0.03 -0.04 2.40 2.45 1h5qH1 GLN 82 HG3 0.21 -0.01 -0.12 -0.04 2.39 2.43 1h5qH1 GLN 82 HE21 0.04 0.02 -0.01 -0.04 6.97 6.97 1h5qH1 GLN 82 HE22 0.08 -0.01 0.01 -0.04 7.69 7.72 1h5qH1 ILE 83 H -0.23 0.67 -0.10 -0.55 8.25 8.04 1h5qH1 ILE 83 HA -0.11 -0.01 0.40 -0.75 4.18 3.71 1h5qH1 ILE 83 HB -0.26 0.13 0.12 -0.04 1.89 1.83 1h5qH1 ILE 83 HG12 -1.09 -0.06 -0.08 -0.04 1.49 0.22 1h5qH1 ILE 83 HG13 -0.97 0.13 -0.01 -0.04 1.21 0.33 1h5qH1 ILE 83 HG23 -0.13 -0.01 -0.23 -0.04 0.93 0.51 1h5qH1 ILE 83 HD13 -0.43 -0.04 -0.17 -0.04 0.88 0.20 1h5qH1 ASP 84 H -0.10 0.60 -0.22 -0.55 8.40 8.14 1h5qH1 ASP 84 HA -0.03 -0.02 0.34 -0.75 4.63 4.16 1h5qH1 ASP 84 HB2 -0.08 0.01 0.09 -0.04 2.71 2.70 1h5qH1 ASP 84 HB3 -0.05 0.13 0.13 -0.04 2.70 2.86 1h5qH1 ALA 85 H -0.02 0.44 -0.21 -0.55 8.40 8.07 1h5qH1 ALA 85 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1h5qH1 ALA 85 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1h5qH1 ASP 86 H 0.03 0.51 -0.16 -0.55 8.40 8.24 1h5qH1 ASP 86 HA 0.04 0.03 0.41 -0.75 4.63 4.36 1h5qH1 ASP 86 HB2 0.14 -0.00 0.10 -0.04 2.71 2.91 1h5qH1 ASP 86 HB3 0.11 -0.06 -0.07 -0.04 2.70 2.63 1h5qH1 LEU 87 H 0.03 0.72 -0.03 -0.55 8.37 8.55 1h5qH1 LEU 87 HA 0.03 0.20 0.82 -0.75 4.35 4.64 1h5qH1 LEU 87 HB2 0.03 -0.02 -0.11 -0.04 1.64 1.51 1h5qH1 LEU 87 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.61 1h5qH1 LEU 87 HG 0.10 -0.10 -0.47 -0.04 1.64 1.12 1h5qH1 LEU 87 HD13 0.11 -0.04 -0.29 -0.04 0.93 0.67 1h5qH1 LEU 87 HD23 0.05 0.04 -0.16 -0.04 0.89 0.77 1h5qH1 GLY 88 H 0.01 0.35 -0.14 -0.55 8.43 8.11 1h5qH1 GLY 88 HA2 0.02 -0.17 0.15 -0.51 4.01 3.50 1h5qH1 GLY 88 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1h5qH1 PRO 89 HA 0.04 -0.05 0.40 -0.51 4.44 4.32 1h5qH1 PRO 89 HB2 0.04 0.11 -0.05 -0.04 2.28 2.35 1h5qH1 PRO 89 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1h5qH1 PRO 89 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1h5qH1 PRO 89 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1h5qH1 PRO 89 HD2 0.01 0.16 0.43 -0.04 3.68 4.24 1h5qH1 PRO 89 HD3 0.01 0.04 0.12 -0.04 3.65 3.78 1h5qH1 ILE 90 H 0.13 0.09 0.11 -0.55 8.25 8.04 1h5qH1 ILE 90 HA 0.07 0.13 0.67 -0.75 4.18 4.30 1h5qH1 ILE 90 HB 0.18 0.00 0.11 -0.04 1.89 2.14 1h5qH1 ILE 90 HG12 -0.04 0.02 -0.19 -0.04 1.49 1.24 1h5qH1 ILE 90 HG13 -0.00 -0.05 -0.13 -0.04 1.21 0.98 1h5qH1 ILE 90 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.83 1h5qH1 ILE 90 HD13 -0.16 -0.02 -0.06 -0.04 0.88 0.60 1h5qH1 SER 91 H 0.05 0.60 0.44 -0.55 8.46 9.01 1h5qH1 SER 91 HA -0.07 0.21 0.80 -0.75 4.49 4.68 1h5qH1 SER 91 HB2 -0.08 -0.00 0.04 -0.04 3.95 3.86 1h5qH1 SER 91 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 1h5qH1 GLY 92 H 0.11 0.28 0.32 -0.55 8.43 8.59 1h5qH1 GLY 92 HA2 0.25 0.26 0.79 -0.51 4.01 4.80 1h5qH1 GLY 92 HA3 -0.03 0.02 0.36 -0.51 4.01 3.85 1h5qH1 LEU 93 H 0.10 0.58 0.43 -0.55 8.37 8.93 1h5qH1 LEU 93 HA -0.06 0.15 1.02 -0.75 4.35 4.71 1h5qH1 LEU 93 HB2 -0.14 0.04 -0.06 -0.04 1.64 1.44 1h5qH1 LEU 93 HB3 -0.03 0.04 0.09 -0.04 1.64 1.71 1h5qH1 LEU 93 HG -0.08 -0.08 -0.42 -0.04 1.64 1.02 1h5qH1 LEU 93 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.65 1h5qH1 LEU 93 HD23 -0.16 -0.00 -0.18 -0.04 0.89 0.51 1h5qH1 ILE 94 H -0.09 0.81 0.36 -0.55 8.25 8.79 1h5qH1 ILE 94 HA -0.15 0.38 1.00 -0.75 4.18 4.66 1h5qH1 ILE 94 HB -0.14 -0.08 0.27 -0.04 1.89 1.90 1h5qH1 ILE 94 HG12 -0.26 0.07 -0.07 -0.04 1.49 1.19 1h5qH1 ILE 94 HG13 -0.16 0.03 -0.24 -0.04 1.21 0.80 1h5qH1 ILE 94 HG23 -0.53 -0.03 -0.14 -0.04 0.93 0.19 1h5qH1 ILE 94 HD13 -0.36 -0.01 -0.13 -0.04 0.88 0.33 1h5qH1 ALA 95 H -0.08 0.69 0.19 -0.55 8.40 8.66 1h5qH1 ALA 95 HA -0.05 -0.06 0.74 -0.75 4.34 4.21 1h5qH1 ALA 95 HB3 -0.06 0.02 0.15 -0.04 1.41 1.48 1h5qH1 ASN 96 H -0.00 0.11 0.25 -0.55 8.53 8.34 1h5qH1 ASN 96 HA 0.04 0.15 0.83 -0.75 4.76 5.03 1h5qH1 ASN 96 HB2 0.11 -0.03 -0.10 -0.04 2.88 2.82 1h5qH1 ASN 96 HB3 0.10 0.27 0.12 -0.04 2.79 3.23 1h5qH1 ASN 96 HD21 0.20 -0.18 -0.03 -0.04 7.03 6.98 1h5qH1 ASN 96 HD22 0.36 0.06 -0.00 -0.04 7.74 8.11 1h5qH1 ALA 97 H 0.02 -0.07 -0.02 -0.55 8.40 7.78 1h5qH1 ALA 97 HA 0.04 -0.05 0.34 -0.75 4.34 3.92 1h5qH1 ALA 97 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.32 1h5qH1 GLY 98 H 0.04 0.17 0.28 -0.55 8.43 8.37 1h5qH1 GLY 98 HA2 0.01 0.06 0.49 -0.51 4.01 4.05 1h5qH1 GLY 98 HA3 0.06 0.17 0.34 -0.51 4.01 4.07 1h5qH1 VAL 99 H 0.07 0.28 0.23 -0.55 8.24 8.27 1h5qH1 VAL 99 HA 0.10 0.14 0.78 -0.75 4.13 4.39 1h5qH1 VAL 99 HB 0.18 0.01 0.13 -0.04 2.12 2.40 1h5qH1 VAL 99 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.64 1h5qH1 VAL 99 HG23 -0.19 -0.00 -0.13 -0.04 0.95 0.59 1h5qH1 SER 100 H 0.17 0.27 0.21 -0.55 8.46 8.56 1h5qH1 SER 100 HA 0.26 0.13 0.61 -0.75 4.49 4.74 1h5qH1 SER 100 HB2 -0.33 0.09 -0.13 -0.04 3.95 3.54 1h5qH1 SER 100 HB3 -0.08 -0.01 -0.06 -0.04 3.93 3.74 1h5qH1 VAL 101 H 0.18 0.21 0.12 -0.55 8.24 8.20 1h5qH1 VAL 101 HA 0.07 0.18 0.72 -0.75 4.13 4.34 1h5qH1 VAL 101 HB 0.20 -0.08 0.08 -0.04 2.12 2.28 1h5qH1 VAL 101 HG13 0.04 0.00 -0.18 -0.04 0.97 0.79 1h5qH1 VAL 101 HG23 0.18 0.00 -0.13 -0.04 0.95 0.96 1h5qH1 VAL 102 H 0.02 0.21 0.06 -0.55 8.24 7.98 1h5qH1 VAL 102 HA 0.01 0.30 1.05 -0.75 4.13 4.74 1h5qH1 VAL 102 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 1h5qH1 VAL 102 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1h5qH1 VAL 102 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 1h5qH1 LYS 103 H -0.02 0.44 0.21 -0.55 8.42 8.50 1h5qH1 LYS 103 HA -0.01 0.15 0.59 -0.75 4.32 4.29 1h5qH1 LYS 103 HB2 -0.04 -0.11 -0.21 -0.04 1.87 1.47 1h5qH1 LYS 103 HB3 -0.02 0.09 -0.08 -0.04 1.79 1.73 1h5qH1 LYS 103 HG2 -0.01 0.10 0.02 -0.04 1.46 1.53 1h5qH1 LYS 103 HG3 -0.01 -0.12 -0.51 -0.04 1.46 0.78 1h5qH1 LYS 103 HD2 0.00 -0.12 -0.19 -0.04 1.69 1.34 1h5qH1 LYS 103 HD3 -0.00 0.10 -0.14 -0.04 1.68 1.59 1h5qH1 LYS 103 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.96 1h5qH1 LYS 103 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.79 1h5qH1 PRO 104 HA -0.02 0.03 0.52 -0.51 4.44 4.45 1h5qH1 PRO 104 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 1h5qH1 PRO 104 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1h5qH1 PRO 104 HG2 -0.01 0.10 0.09 -0.04 2.03 2.17 1h5qH1 PRO 104 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1h5qH1 PRO 104 HD2 -0.01 0.12 0.19 -0.04 3.68 3.93 1h5qH1 PRO 104 HD3 -0.01 0.18 0.18 -0.04 3.65 3.95 1h5qH1 ALA 105 H -0.04 0.15 0.20 -0.55 8.40 8.16 1h5qH1 ALA 105 HA -0.14 0.03 0.32 -0.75 4.34 3.80 1h5qH1 ALA 105 HB3 -0.04 0.02 0.13 -0.04 1.41 1.47 1h5qH1 THR 106 H -0.02 0.05 -0.20 -0.55 8.28 7.56 1h5qH1 THR 106 HA -0.01 0.09 0.28 -0.75 4.39 4.00 1h5qH1 THR 106 HB -0.00 0.07 0.04 -0.04 4.32 4.39 1h5qH1 THR 106 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 1h5qH1 GLU 107 H -0.03 0.32 -0.51 -0.55 8.60 7.83 1h5qH1 GLU 107 HA 0.00 0.17 0.59 -0.75 4.29 4.30 1h5qH1 GLU 107 HB2 -0.02 0.04 -0.02 -0.04 2.09 2.06 1h5qH1 GLU 107 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.00 1h5qH1 GLU 107 HG2 -0.01 -0.10 -0.05 -0.04 2.34 2.14 1h5qH1 GLU 107 HG3 -0.01 0.00 0.00 -0.04 2.34 2.30 1h5qH1 LEU 108 H -0.05 0.36 -0.21 -0.55 8.37 7.92 1h5qH1 LEU 108 HA 0.02 -0.05 0.40 -0.75 4.35 3.96 1h5qH1 LEU 108 HB2 -0.19 0.16 0.08 -0.04 1.64 1.64 1h5qH1 LEU 108 HB3 -0.10 -0.06 -0.03 -0.04 1.64 1.41 1h5qH1 LEU 108 HG -0.19 0.14 -0.14 -0.04 1.64 1.41 1h5qH1 LEU 108 HD13 -0.98 -0.04 -0.01 -0.04 0.93 -0.13 1h5qH1 LEU 108 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 1h5qH1 THR 109 H 0.17 -0.01 0.19 -0.55 8.28 8.08 1h5qH1 THR 109 HA 0.13 0.38 0.92 -0.75 4.39 5.06 1h5qH1 THR 109 HB 0.12 -0.04 0.20 -0.04 4.32 4.56 1h5qH1 THR 109 HG23 0.06 0.08 -0.00 -0.04 1.22 1.32 1h5qH1 HIS 110 H 0.20 0.27 0.18 -0.55 8.41 8.52 1h5qH1 HIS 110 HA 0.09 0.12 0.46 -0.75 4.63 4.54 1h5qH1 HIS 110 HB2 0.02 0.08 0.16 -0.04 3.26 3.48 1h5qH1 HIS 110 HB3 0.05 0.02 0.05 -0.04 3.20 3.27 1h5qH1 HIS 110 HD2 -0.04 0.05 0.02 -0.04 6.97 6.95 1h5qH1 HIS 110 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 1h5qH1 GLU 111 H 0.18 0.12 -0.09 -0.55 8.60 8.27 1h5qH1 GLU 111 HA 0.15 0.12 0.47 -0.75 4.29 4.28 1h5qH1 GLU 111 HB2 0.08 0.06 0.09 -0.04 2.09 2.29 1h5qH1 GLU 111 HB3 0.10 -0.02 0.05 -0.04 1.99 2.08 1h5qH1 GLU 111 HG2 0.10 -0.02 -0.18 -0.04 2.34 2.20 1h5qH1 GLU 111 HG3 0.10 0.02 0.04 -0.04 2.34 2.46 1h5qH1 ASP 112 H 0.23 0.06 -0.33 -0.55 8.40 7.82 1h5qH1 ASP 112 HA 0.21 0.08 0.39 -0.75 4.63 4.56 1h5qH1 ASP 112 HB2 0.44 0.15 0.10 -0.04 2.71 3.36 1h5qH1 ASP 112 HB3 0.33 -0.01 -0.02 -0.04 2.70 2.96 1h5qH1 PHE 113 H 0.42 0.45 -0.20 -0.55 8.34 8.46 1h5qH1 PHE 113 HA -0.41 -0.02 0.43 -0.75 4.62 3.87 1h5qH1 PHE 113 HB2 -0.50 0.04 0.09 -0.04 3.15 2.73 1h5qH1 PHE 113 HB3 -0.06 0.17 0.19 -0.04 3.06 3.31 1h5qH1 PHE 113 HD2 -0.90 -0.00 -0.08 -0.04 7.28 6.25 1h5qH1 PHE 113 HE2 -0.59 0.03 -0.05 -0.04 7.38 6.73 1h5qH1 PHE 113 HZ -0.74 0.05 -0.03 -0.04 7.32 6.55 1h5qH1 ALA 114 H 0.30 0.55 -0.11 -0.55 8.40 8.60 1h5qH1 ALA 114 HA 0.04 0.01 0.42 -0.75 4.34 4.06 1h5qH1 ALA 114 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 1h5qH1 PHE 115 H 0.30 0.58 -0.19 -0.55 8.34 8.48 1h5qH1 PHE 115 HA 0.06 -0.00 0.31 -0.75 4.62 4.23 1h5qH1 PHE 115 HB2 0.09 0.08 0.11 -0.04 3.15 3.38 1h5qH1 PHE 115 HB3 0.11 0.08 0.12 -0.04 3.06 3.34 1h5qH1 PHE 115 HD2 0.07 0.00 -0.15 -0.04 7.28 7.17 1h5qH1 PHE 115 HE2 0.05 0.01 -0.03 -0.04 7.38 7.38 1h5qH1 PHE 115 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 1h5qH1 VAL 116 H 0.24 0.50 -0.24 -0.55 8.24 8.18 1h5qH1 VAL 116 HA 0.02 0.03 0.41 -0.75 4.13 3.83 1h5qH1 VAL 116 HB 0.15 0.09 0.09 -0.04 2.12 2.41 1h5qH1 VAL 116 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1h5qH1 VAL 116 HG23 0.36 -0.00 -0.13 -0.04 0.95 1.14 1h5qH1 TYR 117 H -0.03 0.72 0.07 -0.55 8.29 8.50 1h5qH1 TYR 117 HA -0.17 0.03 0.42 -0.75 4.56 4.09 1h5qH1 TYR 117 HB2 -0.73 0.19 0.13 -0.04 3.06 2.61 1h5qH1 TYR 117 HB3 -0.29 -0.04 0.01 -0.04 2.98 2.62 1h5qH1 TYR 117 HD2 -0.51 0.04 0.08 -0.04 7.15 6.71 1h5qH1 TYR 117 HE2 -0.11 -0.02 0.01 -0.04 6.85 6.69 1h5qH1 ASP 118 H -0.01 0.72 -0.14 -0.55 8.40 8.43 1h5qH1 ASP 118 HA 0.13 0.02 0.47 -0.75 4.63 4.49 1h5qH1 ASP 118 HB2 -0.01 0.26 0.09 -0.04 2.71 3.01 1h5qH1 ASP 118 HB3 0.04 -0.08 -0.02 -0.04 2.70 2.60 1h5qH1 VAL 119 H -0.07 0.31 -0.40 -0.55 8.24 7.53 1h5qH1 VAL 119 HA -0.02 0.10 0.74 -0.75 4.13 4.20 1h5qH1 VAL 119 HB -0.13 0.09 0.12 -0.04 2.12 2.16 1h5qH1 VAL 119 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.59 1h5qH1 VAL 119 HG23 -0.18 -0.00 -0.06 -0.04 0.95 0.66 1h5qH1 ASN 120 H -0.10 0.64 0.19 -0.55 8.53 8.71 1h5qH1 ASN 120 HA -0.07 0.19 0.40 -0.75 4.76 4.53 1h5qH1 ASN 120 HB2 -0.27 0.03 0.08 -0.04 2.88 2.67 1h5qH1 ASN 120 HB3 -0.21 0.04 0.02 -0.04 2.79 2.60 1h5qH1 ASN 120 HD21 0.15 0.34 0.23 -0.04 7.03 7.71 1h5qH1 ASN 120 HD22 -0.19 -0.02 0.07 -0.04 7.74 7.56 1h5qH1 VAL 121 H -0.05 0.26 -0.21 -0.55 8.24 7.68 1h5qH1 VAL 121 HA -0.03 0.27 1.01 -0.75 4.13 4.63 1h5qH1 VAL 121 HB 0.10 0.01 0.16 -0.04 2.12 2.35 1h5qH1 VAL 121 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 1h5qH1 VAL 121 HG23 -0.21 0.02 -0.07 -0.04 0.95 0.65 1h5qH1 PHE 122 H 0.19 0.52 0.17 -0.55 8.34 8.67 1h5qH1 PHE 122 HA 0.11 0.06 0.42 -0.75 4.62 4.46 1h5qH1 PHE 122 HB2 0.03 -0.02 0.11 -0.04 3.15 3.23 1h5qH1 PHE 122 HB3 0.03 0.09 0.21 -0.04 3.06 3.35 1h5qH1 PHE 122 HD2 0.02 0.04 -0.00 -0.04 7.28 7.30 1h5qH1 PHE 122 HE2 0.10 0.03 -0.08 -0.04 7.38 7.40 1h5qH1 PHE 122 HZ 0.13 -0.04 -0.02 -0.04 7.32 7.36 1h5qH1 GLY 123 H 0.08 0.15 -0.40 -0.55 8.43 7.70 1h5qH1 GLY 123 HA2 -0.10 0.26 0.31 -0.51 4.01 3.97 1h5qH1 GLY 123 HA3 -0.03 0.01 0.22 -0.51 4.01 3.71 1h5qH1 VAL 124 H -0.04 0.17 -0.53 -0.55 8.24 7.29 1h5qH1 VAL 124 HA -0.07 -0.02 0.44 -0.75 4.13 3.73 1h5qH1 VAL 124 HB -0.02 0.11 0.02 -0.04 2.12 2.19 1h5qH1 VAL 124 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 1h5qH1 VAL 124 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 1h5qH1 PHE 125 H 0.05 0.62 -0.12 -0.55 8.34 8.34 1h5qH1 PHE 125 HA -0.08 0.02 0.31 -0.75 4.62 4.11 1h5qH1 PHE 125 HB2 -0.08 -0.01 0.07 -0.04 3.15 3.09 1h5qH1 PHE 125 HB3 -0.25 0.07 0.20 -0.04 3.06 3.04 1h5qH1 PHE 125 HD2 -0.37 0.02 -0.04 -0.04 7.28 6.85 1h5qH1 PHE 125 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1h5qH1 PHE 125 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 1h5qH1 ASN 126 H -0.41 0.82 -0.11 -0.55 8.53 8.28 1h5qH1 ASN 126 HA -0.66 -0.03 0.35 -0.75 4.76 3.67 1h5qH1 ASN 126 HB2 -1.05 0.03 0.07 -0.04 2.88 1.89 1h5qH1 ASN 126 HB3 -0.35 0.19 0.16 -0.04 2.79 2.74 1h5qH1 ASN 126 HD21 -0.01 0.01 -0.57 -0.04 7.03 6.42 1h5qH1 ASN 126 HD22 -0.07 0.47 -0.24 -0.04 7.74 7.86 1h5qH1 THR 127 H -0.24 0.61 -0.13 -0.55 8.28 7.98 1h5qH1 THR 127 HA -0.21 -0.03 0.40 -0.75 4.39 3.80 1h5qH1 THR 127 HB -0.14 0.12 0.18 -0.04 4.32 4.44 1h5qH1 THR 127 HG23 -0.15 -0.04 -0.08 -0.04 1.22 0.91 1h5qH1 CYS 128 H -0.18 0.66 -0.13 -0.55 8.50 8.30 1h5qH1 CYS 128 HA -0.14 -0.00 0.34 -0.75 4.58 4.03 1h5qH1 CYS 128 HB2 -0.02 0.11 0.10 -0.04 2.97 3.12 1h5qH1 CYS 128 HB3 0.29 -0.02 -0.08 -0.04 2.97 3.12 1h5qH1 ARG 129 H -0.38 0.73 -0.14 -0.55 8.46 8.11 1h5qH1 ARG 129 HA -0.11 0.02 0.38 -0.75 4.34 3.87 1h5qH1 ARG 129 HB2 -0.89 0.04 0.07 -0.04 1.90 1.08 1h5qH1 ARG 129 HB3 -0.61 0.06 0.13 -0.04 1.80 1.35 1h5qH1 ARG 129 HG2 -0.08 -0.02 -0.00 -0.04 1.67 1.52 1h5qH1 ARG 129 HG3 -0.12 -0.03 -0.04 -0.04 1.67 1.43 1h5qH1 ARG 129 HD2 -0.18 0.01 -0.48 -0.04 3.22 2.53 1h5qH1 ARG 129 HD3 -0.05 -0.03 -0.10 -0.04 3.22 3.00 1h5qH1 ALA 130 H -0.31 0.58 -0.15 -0.55 8.40 7.98 1h5qH1 ALA 130 HA -0.23 -0.00 0.37 -0.75 4.34 3.72 1h5qH1 ALA 130 HB3 -0.22 0.01 0.01 -0.04 1.41 1.16 1h5qH1 VAL 131 H -0.40 0.48 -0.18 -0.55 8.24 7.58 1h5qH1 VAL 131 HA -0.64 0.02 0.46 -0.75 4.13 3.22 1h5qH1 VAL 131 HB -0.67 0.10 0.09 -0.04 2.12 1.60 1h5qH1 VAL 131 HG13 -1.78 0.00 -0.20 -0.04 0.97 -1.05 1h5qH1 VAL 131 HG23 -0.40 0.00 -0.00 -0.04 0.95 0.51 1h5qH1 ALA 132 H -0.62 0.67 -0.09 -0.55 8.40 7.81 1h5qH1 ALA 132 HA -0.50 0.06 0.31 -0.75 4.34 3.45 1h5qH1 ALA 132 HB3 -1.45 0.01 0.03 -0.04 1.41 -0.04 1h5qH1 LYS 133 H -0.40 0.61 -0.21 -0.55 8.42 7.86 1h5qH1 LYS 133 HA -0.22 0.01 0.40 -0.75 4.32 3.76 1h5qH1 LYS 133 HB2 -0.21 0.11 0.13 -0.04 1.87 1.87 1h5qH1 LYS 133 HB3 -0.13 -0.06 -0.01 -0.04 1.79 1.54 1h5qH1 LYS 133 HG2 -0.11 -0.04 0.02 -0.04 1.46 1.29 1h5qH1 LYS 133 HG3 -0.18 0.22 0.05 -0.04 1.46 1.52 1h5qH1 LYS 133 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.51 1h5qH1 LYS 133 HD3 -0.10 -0.03 -0.06 -0.04 1.68 1.46 1h5qH1 LYS 133 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 1h5qH1 LYS 133 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1h5qH1 LEU 134 H -0.32 0.42 -0.24 -0.55 8.37 7.67 1h5qH1 LEU 134 HA -0.11 -0.01 0.47 -0.75 4.35 3.93 1h5qH1 LEU 134 HB2 -0.22 -0.04 0.10 -0.04 1.64 1.45 1h5qH1 LEU 134 HB3 -0.41 0.18 0.18 -0.04 1.64 1.55 1h5qH1 LEU 134 HG -0.03 0.05 -0.21 -0.04 1.64 1.41 1h5qH1 LEU 134 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.85 1h5qH1 LEU 134 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1h5qH1 TRP 135 H -0.25 0.52 -0.11 -0.55 7.97 7.59 1h5qH1 TRP 135 HA -0.11 -0.00 0.40 -0.75 4.62 4.15 1h5qH1 TRP 135 HB2 -0.24 0.01 0.10 -0.04 3.23 3.05 1h5qH1 TRP 135 HB3 -0.15 0.30 -0.06 -0.04 3.23 3.28 1h5qH1 TRP 135 HD1 -0.10 -0.10 -0.09 -0.04 7.22 6.89 1h5qH1 TRP 135 HE1 -0.10 0.25 0.03 -0.04 10.20 10.34 1h5qH1 TRP 135 HE3 -0.21 0.01 -0.19 -0.04 7.59 7.17 1h5qH1 TRP 135 HZ2 -0.10 -0.10 -0.51 -0.04 7.44 6.69 1h5qH1 TRP 135 HZ3 -0.08 -0.02 -0.33 -0.04 7.13 6.66 1h5qH1 TRP 135 HH2 -0.09 0.03 -0.23 -0.04 7.19 6.86 1h5qH1 LEU 136 H -0.06 0.67 -0.09 -0.55 8.37 8.35 1h5qH1 LEU 136 HA -0.02 0.07 0.45 -0.75 4.35 4.10 1h5qH1 LEU 136 HB2 -0.11 0.02 0.16 -0.04 1.64 1.67 1h5qH1 LEU 136 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.49 1h5qH1 LEU 136 HG -0.25 0.16 0.05 -0.04 1.64 1.55 1h5qH1 LEU 136 HD13 -0.29 -0.05 -0.10 -0.04 0.93 0.45 1h5qH1 LEU 136 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.80 1h5qH1 GLN 137 H -0.04 0.55 -0.15 -0.55 8.47 8.28 1h5qH1 GLN 137 HA -0.02 -0.03 0.41 -0.75 4.36 3.97 1h5qH1 GLN 137 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.17 1h5qH1 GLN 137 HB3 -0.03 0.14 0.21 -0.04 2.02 2.30 1h5qH1 GLN 137 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.16 1h5qH1 GLN 137 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.30 1h5qH1 GLN 137 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 1h5qH1 GLN 137 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 1h5qH1 LYS 138 H 0.02 0.50 -0.15 -0.55 8.42 8.23 1h5qH1 LYS 138 HA 0.00 0.05 0.52 -0.75 4.32 4.14 1h5qH1 LYS 138 HB2 0.06 0.05 0.06 -0.04 1.87 2.01 1h5qH1 LYS 138 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 1h5qH1 LYS 138 HG2 0.00 -0.06 -0.06 -0.04 1.46 1.30 1h5qH1 LYS 138 HG3 0.01 0.20 0.09 -0.04 1.46 1.72 1h5qH1 LYS 138 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1h5qH1 LYS 138 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1h5qH1 LYS 138 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1h5qH1 LYS 138 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1h5qH1 GLN 139 H 0.00 0.26 -0.65 -0.55 8.47 7.54 1h5qH1 GLN 139 HA -0.01 0.04 0.34 -0.75 4.36 3.97 1h5qH1 GLN 139 HB2 -0.02 0.08 -0.01 -0.04 2.15 2.16 1h5qH1 GLN 139 HB3 -0.02 -0.09 0.21 -0.04 2.02 2.08 1h5qH1 GLN 139 HG2 -0.01 0.01 0.07 -0.04 2.40 2.42 1h5qH1 GLN 139 HG3 -0.01 0.13 -0.10 -0.04 2.39 2.37 1h5qH1 GLN 139 HE21 -0.01 -0.10 0.01 -0.04 6.97 6.83 1h5qH1 GLN 139 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.72 1h5qH1 GLN 140 H -0.00 0.59 0.05 -0.55 8.47 8.56 1h5qH1 GLN 140 HA -0.12 0.09 0.87 -0.75 4.36 4.45 1h5qH1 GLN 140 HB2 -0.16 -0.08 0.02 -0.04 2.15 1.89 1h5qH1 GLN 140 HB3 -0.23 0.05 0.07 -0.04 2.02 1.87 1h5qH1 GLN 140 HG2 -0.03 0.04 -0.12 -0.04 2.40 2.25 1h5qH1 GLN 140 HG3 0.02 -0.06 -0.42 -0.04 2.39 1.88 1h5qH1 GLN 140 HE21 0.07 -0.12 0.01 -0.04 6.97 6.89 1h5qH1 GLN 140 HE22 0.01 0.04 -0.01 -0.04 7.69 7.70 1h5qH1 LYS 141 H -0.23 0.05 0.18 -0.55 8.42 7.86 1h5qH1 LYS 141 HA -0.26 0.22 0.65 -0.75 4.32 4.19 1h5qH1 LYS 141 HB2 -0.21 -0.11 0.13 -0.04 1.87 1.65 1h5qH1 LYS 141 HB3 -0.20 0.14 0.20 -0.04 1.79 1.89 1h5qH1 LYS 141 HG2 -0.10 0.09 0.11 -0.04 1.46 1.52 1h5qH1 LYS 141 HG3 -0.11 -0.05 0.01 -0.04 1.46 1.27 1h5qH1 LYS 141 HD2 -0.09 -0.06 0.05 -0.04 1.69 1.55 1h5qH1 LYS 141 HD3 -0.08 0.01 0.07 -0.04 1.68 1.64 1h5qH1 LYS 141 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.91 1h5qH1 LYS 141 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1h5qH1 GLY 142 H -0.41 0.49 0.39 -0.55 8.43 8.36 1h5qH1 GLY 142 HA2 -0.81 0.20 0.63 -0.51 4.01 3.52 1h5qH1 GLY 142 HA3 -2.33 -0.02 0.25 -0.51 4.01 1.40 1h5qH1 SER 143 H -0.23 0.39 0.31 -0.55 8.46 8.38 1h5qH1 SER 143 HA 0.03 0.18 1.03 -0.75 4.49 4.96 1h5qH1 SER 143 HB2 -0.06 0.07 -0.03 -0.04 3.95 3.89 1h5qH1 SER 143 HB3 -0.04 -0.01 0.20 -0.04 3.93 4.05 1h5qH1 ILE 144 H 0.12 0.65 0.30 -0.55 8.25 8.78 1h5qH1 ILE 144 HA 0.09 0.17 1.13 -0.75 4.18 4.81 1h5qH1 ILE 144 HB 0.17 0.02 0.21 -0.04 1.89 2.25 1h5qH1 ILE 144 HG12 0.13 -0.04 -0.09 -0.04 1.49 1.45 1h5qH1 ILE 144 HG13 0.46 0.04 -0.36 -0.04 1.21 1.31 1h5qH1 ILE 144 HG23 0.04 -0.05 -0.19 -0.04 0.93 0.69 1h5qH1 ILE 144 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.86 1h5qH1 VAL 145 H -0.04 0.77 0.43 -0.55 8.24 8.85 1h5qH1 VAL 145 HA -0.03 0.28 0.99 -0.75 4.13 4.62 1h5qH1 VAL 145 HB -0.17 -0.04 0.16 -0.04 2.12 2.03 1h5qH1 VAL 145 HG13 -0.16 -0.04 -0.23 -0.04 0.97 0.51 1h5qH1 VAL 145 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 1h5qH1 VAL 146 H -0.03 0.67 0.40 -0.55 8.24 8.73 1h5qH1 VAL 146 HA -0.05 0.16 1.01 -0.75 4.13 4.49 1h5qH1 VAL 146 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 1h5qH1 VAL 146 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.73 1h5qH1 VAL 146 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.74 1h5qH1 THR 147 H -0.02 0.58 0.20 -0.55 8.28 8.49 1h5qH1 THR 147 HA 0.03 0.14 0.84 -0.75 4.39 4.64 1h5qH1 THR 147 HB 0.07 0.09 0.32 -0.04 4.32 4.76 1h5qH1 THR 147 HG23 0.15 0.01 0.00 -0.04 1.22 1.34 1h5qH1 SER 148 H -0.02 0.45 0.19 -0.55 8.46 8.54 1h5qH1 SER 148 HA -0.06 0.18 0.78 -0.75 4.49 4.63 1h5qH1 SER 148 HB2 -0.07 0.04 -0.02 -0.04 3.95 3.86 1h5qH1 SER 148 HB3 -0.08 -0.08 0.07 -0.04 3.93 3.80 1h5qH1 SER 149 H -0.03 0.28 0.16 -0.55 8.46 8.33 1h5qH1 SER 149 HA 0.04 0.17 0.43 -0.75 4.49 4.38 1h5qH1 SER 149 HB2 0.06 0.32 0.08 -0.04 3.95 4.36 1h5qH1 SER 149 HB3 -0.06 -0.06 -0.17 -0.04 3.93 3.59 1h5qH1 MET 150 H 0.05 0.76 0.09 -0.55 8.47 8.82 1h5qH1 MET 150 HA 0.35 0.11 0.48 -0.75 4.52 4.70 1h5qH1 MET 150 HB2 -0.05 -0.01 0.06 -0.04 2.15 2.11 1h5qH1 MET 150 HB3 0.08 0.03 -0.08 -0.04 2.03 2.03 1h5qH1 MET 150 HG2 -0.12 0.12 0.11 -0.04 2.63 2.70 1h5qH1 MET 150 HG3 -0.10 0.02 -0.30 -0.04 2.56 2.14 1h5qH1 MET 150 HE3 -0.58 0.01 -0.02 -0.04 2.10 1.47 1h5qH1 SER 151 H 0.03 0.08 -0.41 -0.55 8.46 7.61 1h5qH1 SER 151 HA 0.03 0.21 0.42 -0.75 4.49 4.40 1h5qH1 SER 151 HB2 -0.02 0.03 -0.10 -0.04 3.95 3.82 1h5qH1 SER 151 HB3 0.07 -0.03 0.06 -0.04 3.93 4.00 1h5qH1 SER 152 H 0.05 0.40 -0.63 -0.55 8.46 7.73 1h5qH1 SER 152 HA -0.02 0.07 0.39 -0.75 4.49 4.18 1h5qH1 SER 152 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 1h5qH1 SER 152 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.77 1h5qH1 GLN 153 H 0.05 0.35 -0.26 -0.55 8.47 8.06 1h5qH1 GLN 153 HA 0.02 0.20 0.86 -0.75 4.36 4.69 1h5qH1 GLN 153 HB2 -0.09 0.02 0.05 -0.04 2.15 2.08 1h5qH1 GLN 153 HB3 -0.06 0.00 0.02 -0.04 2.02 1.95 1h5qH1 GLN 153 HG2 0.21 -0.10 -0.13 -0.04 2.40 2.34 1h5qH1 GLN 153 HG3 -0.16 -0.03 -0.03 -0.04 2.39 2.13 1h5qH1 GLN 153 HE21 0.10 0.04 -0.07 -0.04 6.97 6.99 1h5qH1 GLN 153 HE22 0.27 -0.07 -0.14 -0.04 7.69 7.70 1h5qH1 ILE 154 H 0.01 0.17 0.11 -0.55 8.25 7.98 1h5qH1 ILE 154 HA 0.02 0.25 0.96 -0.75 4.18 4.65 1h5qH1 ILE 154 HB 0.03 0.06 0.00 -0.04 1.89 1.93 1h5qH1 ILE 154 HG12 -0.04 0.09 -0.10 -0.04 1.49 1.40 1h5qH1 ILE 154 HG13 0.00 -0.10 -0.40 -0.04 1.21 0.67 1h5qH1 ILE 154 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.68 1h5qH1 ILE 154 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.64 1h5qH1 ILE 155 H 0.04 0.21 0.12 -0.55 8.25 8.08 1h5qH1 ILE 155 HA 0.07 0.07 0.81 -0.75 4.18 4.38 1h5qH1 ILE 155 HB 0.06 0.02 0.09 -0.04 1.89 2.02 1h5qH1 ILE 155 HG12 0.05 0.04 -0.05 -0.04 1.49 1.48 1h5qH1 ILE 155 HG13 0.05 -0.01 -0.01 -0.04 1.21 1.20 1h5qH1 ILE 155 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 1h5qH1 ILE 155 HD13 0.06 0.03 -0.14 -0.04 0.88 0.79 1h5qH1 ASN 156 H 0.10 0.09 0.13 -0.55 8.53 8.30 1h5qH1 ASN 156 HA 0.14 0.15 0.52 -0.75 4.76 4.82 1h5qH1 ASN 156 HB2 0.14 -0.03 0.04 -0.04 2.88 2.98 1h5qH1 ASN 156 HB3 0.26 0.08 0.06 -0.04 2.79 3.14 1h5qH1 ASN 156 HD21 -0.22 -0.05 -0.10 -0.04 7.03 6.63 1h5qH1 ASN 156 HD22 -0.17 0.05 -0.04 -0.04 7.74 7.54 1h5qH1 GLN 157 H 0.23 0.19 0.16 -0.55 8.47 8.50 1h5qH1 GLN 157 HA 0.12 0.14 1.01 -0.75 4.36 4.87 1h5qH1 GLN 157 HB2 0.30 -0.01 -0.03 -0.04 2.15 2.37 1h5qH1 GLN 157 HB3 0.21 0.20 0.06 -0.04 2.02 2.46 1h5qH1 GLN 157 HG2 0.12 0.00 -0.22 -0.04 2.40 2.26 1h5qH1 GLN 157 HG3 0.16 0.02 -0.09 -0.04 2.39 2.44 1h5qH1 GLN 157 HE21 0.09 -0.05 0.07 -0.04 6.97 7.04 1h5qH1 GLN 157 HE22 0.08 0.05 -0.05 -0.04 7.69 7.73 1h5qH1 SER 158 H 0.06 0.62 0.08 -0.55 8.46 8.67 1h5qH1 SER 158 HA 0.10 0.12 0.80 -0.75 4.49 4.76 1h5qH1 SER 158 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 1h5qH1 SER 158 HB3 0.05 -0.12 -0.02 -0.04 3.93 3.80 1h5qH1 SER 159 H -0.08 0.37 0.19 -0.55 8.46 8.40 1h5qH1 SER 159 HA -0.64 0.15 0.47 -0.75 4.49 3.71 1h5qH1 SER 159 HB2 -0.19 -0.01 0.09 -0.04 3.95 3.80 1h5qH1 SER 159 HB3 -0.12 0.06 -0.15 -0.04 3.93 3.68 1h5qH1 LEU 160 H -0.45 0.16 0.08 -0.55 8.37 7.62 1h5qH1 LEU 160 HA -0.03 0.04 0.42 -0.75 4.35 4.02 1h5qH1 LEU 160 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 1h5qH1 LEU 160 HB3 -0.08 -0.01 0.13 -0.04 1.64 1.64 1h5qH1 LEU 160 HG -0.01 0.03 -0.27 -0.04 1.64 1.34 1h5qH1 LEU 160 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1h5qH1 LEU 160 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1h5qH1 ASN 161 H 0.05 0.15 0.21 -0.55 8.53 8.38 1h5qH1 ASN 161 HA 0.03 0.02 0.32 -0.75 4.76 4.37 1h5qH1 ASN 161 HB2 -0.00 -0.04 -0.21 -0.04 2.88 2.58 1h5qH1 ASN 161 HB3 -0.01 0.13 0.11 -0.04 2.79 2.97 1h5qH1 ASN 161 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 1h5qH1 ASN 161 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1h5qH1 GLY 162 H -0.01 0.49 -0.28 -0.55 8.43 8.08 1h5qH1 GLY 162 HA2 -0.00 0.14 0.86 -0.51 4.01 4.49 1h5qH1 GLY 162 HA3 -0.03 -0.00 0.10 -0.51 4.01 3.57 1h5qH1 SER 163 H 0.02 0.15 0.09 -0.55 8.46 8.18 1h5qH1 SER 163 HA 0.06 0.24 0.40 -0.75 4.49 4.44 1h5qH1 SER 163 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1h5qH1 SER 163 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1h5qH1 LEU 164 H 0.08 0.83 0.12 -0.55 8.37 8.86 1h5qH1 LEU 164 HA 0.05 0.08 0.57 -0.75 4.35 4.29 1h5qH1 LEU 164 HB2 0.11 0.09 -0.51 -0.04 1.64 1.29 1h5qH1 LEU 164 HB3 0.10 -0.04 -0.07 -0.04 1.64 1.58 1h5qH1 LEU 164 HG 0.05 -0.04 -0.27 -0.04 1.64 1.34 1h5qH1 LEU 164 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 1h5qH1 LEU 164 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 1h5qH1 THR 165 H 0.02 0.23 -0.09 -0.55 8.28 7.89 1h5qH1 THR 165 HA 0.02 -0.00 0.28 -0.75 4.39 3.93 1h5qH1 THR 165 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 1h5qH1 THR 165 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 1h5qH1 GLN 166 H 0.04 0.21 0.22 -0.55 8.47 8.40 1h5qH1 GLN 166 HA 0.02 0.22 0.75 -0.75 4.36 4.59 1h5qH1 GLN 166 HB2 0.13 -0.17 0.24 -0.04 2.15 2.31 1h5qH1 GLN 166 HB3 0.03 0.10 -0.06 -0.04 2.02 2.06 1h5qH1 GLN 166 HG2 0.06 0.21 -0.29 -0.04 2.40 2.34 1h5qH1 GLN 166 HG3 0.15 -0.07 0.08 -0.04 2.39 2.51 1h5qH1 GLN 166 HE21 -0.10 0.02 -0.06 -0.04 6.97 6.80 1h5qH1 GLN 166 HE22 0.13 0.00 -0.01 -0.04 7.69 7.78 1h5qH1 VAL 167 H -0.05 0.23 0.14 -0.55 8.24 8.01 1h5qH1 VAL 167 HA 0.10 0.08 0.23 -0.75 4.13 3.78 1h5qH1 VAL 167 HB 0.10 0.09 0.09 -0.04 2.12 2.36 1h5qH1 VAL 167 HG13 0.02 0.01 0.10 -0.04 0.97 1.06 1h5qH1 VAL 167 HG23 -0.17 0.02 0.03 -0.04 0.95 0.79 1h5qH1 PHE 168 H 0.03 0.09 -0.22 -0.55 8.34 7.69 1h5qH1 PHE 168 HA 0.29 0.14 0.52 -0.75 4.62 4.82 1h5qH1 PHE 168 HB2 0.20 -0.02 0.02 -0.04 3.15 3.31 1h5qH1 PHE 168 HB3 0.27 0.03 0.01 -0.04 3.06 3.33 1h5qH1 PHE 168 HD2 0.26 0.02 -0.22 -0.04 7.28 7.29 1h5qH1 PHE 168 HE2 0.18 0.05 -0.08 -0.04 7.38 7.48 1h5qH1 PHE 168 HZ 0.09 0.09 -0.13 -0.04 7.32 7.33 1h5qH1 TYR 169 H 0.31 0.25 -0.09 -0.55 8.29 8.21 1h5qH1 TYR 169 HA 0.02 0.10 0.57 -0.75 4.56 4.49 1h5qH1 TYR 169 HB2 0.08 -0.15 0.21 -0.04 3.06 3.15 1h5qH1 TYR 169 HB3 0.06 0.12 0.23 -0.04 2.98 3.35 1h5qH1 TYR 169 HD2 0.03 0.09 0.03 -0.04 7.15 7.26 1h5qH1 TYR 169 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.72 1h5qH1 ASN 170 H 0.20 0.29 0.00 -0.55 8.53 8.47 1h5qH1 ASN 170 HA -0.10 0.02 0.29 -0.75 4.76 4.21 1h5qH1 ASN 170 HB2 0.10 -0.05 0.11 -0.04 2.88 3.00 1h5qH1 ASN 170 HB3 0.05 0.29 0.06 -0.04 2.79 3.15 1h5qH1 ASN 170 HD21 0.13 -0.28 0.17 -0.04 7.03 7.01 1h5qH1 ASN 170 HD22 0.07 0.65 0.35 -0.04 7.74 8.77 1h5qH1 SER 171 H 0.12 0.41 -0.21 -0.55 8.46 8.24 1h5qH1 SER 171 HA 0.07 0.11 0.40 -0.75 4.49 4.31 1h5qH1 SER 171 HB2 0.23 -0.02 0.05 -0.04 3.95 4.17 1h5qH1 SER 171 HB3 0.18 0.00 0.10 -0.04 3.93 4.17 1h5qH1 SER 172 H -0.14 0.49 -0.25 -0.55 8.46 8.02 1h5qH1 SER 172 HA -0.47 -0.01 0.47 -0.75 4.49 3.72 1h5qH1 SER 172 HB2 -0.76 -0.12 -0.00 -0.04 3.95 3.02 1h5qH1 SER 172 HB3 -0.99 0.08 0.13 -0.04 3.93 3.11 1h5qH1 LYS 173 H -0.26 0.45 -0.32 -0.55 8.42 7.74 1h5qH1 LYS 173 HA -0.19 0.09 0.55 -0.75 4.32 4.02 1h5qH1 LYS 173 HB2 -0.24 0.17 -0.09 -0.04 1.87 1.67 1h5qH1 LYS 173 HB3 -0.16 -0.13 -0.08 -0.04 1.79 1.39 1h5qH1 LYS 173 HG2 -0.76 0.14 -0.04 -0.04 1.46 0.76 1h5qH1 LYS 173 HG3 -0.59 -0.12 -0.17 -0.04 1.46 0.54 1h5qH1 LYS 173 HD2 -0.15 -0.18 -0.15 -0.04 1.69 1.17 1h5qH1 LYS 173 HD3 -0.22 0.04 -0.03 -0.04 1.68 1.43 1h5qH1 LYS 173 HE2 -0.24 -0.08 -0.01 -0.04 2.99 2.62 1h5qH1 LYS 173 HE3 -0.11 -0.07 -0.10 -0.04 2.99 2.68 1h5qH1 ALA 174 H -0.06 0.50 -0.06 -0.55 8.40 8.23 1h5qH1 ALA 174 HA -0.01 0.03 0.59 -0.75 4.34 4.19 1h5qH1 ALA 174 HB3 0.02 0.06 0.17 -0.04 1.41 1.61 1h5qH1 ALA 175 H -0.02 0.51 -0.17 -0.55 8.40 8.17 1h5qH1 ALA 175 HA 0.01 0.03 0.48 -0.75 4.34 4.10 1h5qH1 ALA 175 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1h5qH1 CYS 176 H -0.08 0.50 -0.18 -0.55 8.50 8.19 1h5qH1 CYS 176 HA -0.04 -0.01 0.47 -0.75 4.58 4.24 1h5qH1 CYS 176 HB2 -0.10 0.20 0.23 -0.04 2.97 3.26 1h5qH1 CYS 176 HB3 -0.09 0.04 0.25 -0.04 2.97 3.12 1h5qH1 SER 177 H -0.05 0.58 -0.11 -0.55 8.46 8.32 1h5qH1 SER 177 HA -0.06 0.00 0.40 -0.75 4.49 4.08 1h5qH1 SER 177 HB2 -0.04 0.12 0.14 -0.04 3.95 4.14 1h5qH1 SER 177 HB3 -0.07 -0.02 0.04 -0.04 3.93 3.83 1h5qH1 ASN 178 H -0.03 0.43 -0.29 -0.55 8.53 8.09 1h5qH1 ASN 178 HA -0.04 0.07 0.57 -0.75 4.76 4.60 1h5qH1 ASN 178 HB2 -0.02 0.04 0.11 -0.04 2.88 2.98 1h5qH1 ASN 178 HB3 -0.02 0.09 0.17 -0.04 2.79 2.99 1h5qH1 ASN 178 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 1h5qH1 ASN 178 HD22 -0.03 0.05 -0.36 -0.04 7.74 7.36 1h5qH1 LEU 179 H -0.03 0.69 -0.01 -0.55 8.37 8.47 1h5qH1 LEU 179 HA -0.05 -0.03 0.43 -0.75 4.35 3.94 1h5qH1 LEU 179 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 1h5qH1 LEU 179 HB3 -0.03 0.19 0.20 -0.04 1.64 1.96 1h5qH1 LEU 179 HG -0.01 -0.01 -0.26 -0.04 1.64 1.32 1h5qH1 LEU 179 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1h5qH1 LEU 179 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1h5qH1 VAL 180 H -0.05 0.48 -0.35 -0.55 8.24 7.77 1h5qH1 VAL 180 HA -0.06 -0.02 0.32 -0.75 4.13 3.63 1h5qH1 VAL 180 HB -0.05 0.24 0.03 -0.04 2.12 2.31 1h5qH1 VAL 180 HG13 -0.02 -0.05 -0.39 -0.04 0.97 0.47 1h5qH1 VAL 180 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 1h5qH1 LYS 181 H -0.06 0.34 -0.26 -0.55 8.42 7.88 1h5qH1 LYS 181 HA -0.06 0.02 0.57 -0.75 4.32 4.09 1h5qH1 LYS 181 HB2 -0.06 0.12 0.19 -0.04 1.87 2.08 1h5qH1 LYS 181 HB3 -0.05 -0.06 0.10 -0.04 1.79 1.73 1h5qH1 LYS 181 HG2 -0.05 0.23 0.18 -0.04 1.46 1.78 1h5qH1 LYS 181 HG3 -0.05 0.16 0.21 -0.04 1.46 1.73 1h5qH1 LYS 181 HD2 -0.04 -0.05 0.09 -0.04 1.69 1.64 1h5qH1 LYS 181 HD3 -0.04 -0.04 0.07 -0.04 1.68 1.63 1h5qH1 LYS 181 HE2 -0.05 0.04 0.05 -0.04 2.99 2.99 1h5qH1 LYS 181 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1h5qH1 GLY 182 H -0.09 0.45 -0.09 -0.55 8.43 8.15 1h5qH1 GLY 182 HA2 -0.11 0.01 0.39 -0.51 4.01 3.79 1h5qH1 GLY 182 HA3 -0.12 0.01 0.31 -0.51 4.01 3.70 1h5qH1 LEU 183 H -0.23 0.65 -0.06 -0.55 8.37 8.18 1h5qH1 LEU 183 HA -0.87 0.03 0.50 -0.75 4.35 3.25 1h5qH1 LEU 183 HB2 -0.34 0.06 0.06 -0.04 1.64 1.37 1h5qH1 LEU 183 HB3 -1.39 -0.01 -0.04 -0.04 1.64 0.15 1h5qH1 LEU 183 HG -0.21 0.16 0.03 -0.04 1.64 1.58 1h5qH1 LEU 183 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.73 1h5qH1 LEU 183 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.39 1h5qH1 ALA 184 H -0.17 0.59 -0.11 -0.55 8.40 8.16 1h5qH1 ALA 184 HA 0.00 0.06 0.44 -0.75 4.34 4.08 1h5qH1 ALA 184 HB3 -0.03 0.03 0.20 -0.04 1.41 1.56 1h5qH1 ALA 185 H -0.14 0.50 -0.29 -0.55 8.40 7.92 1h5qH1 ALA 185 HA -0.05 0.01 0.40 -0.75 4.34 3.95 1h5qH1 ALA 185 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1h5qH1 GLU 186 H -0.27 0.35 -0.17 -0.55 8.60 7.97 1h5qH1 GLU 186 HA -0.01 0.07 0.56 -0.75 4.29 4.16 1h5qH1 GLU 186 HB2 -0.53 0.08 0.12 -0.04 2.09 1.72 1h5qH1 GLU 186 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1h5qH1 GLU 186 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 1h5qH1 GLU 186 HG3 -0.14 0.07 0.05 -0.04 2.34 2.28 1h5qH1 TRP 187 H -0.03 0.43 -0.18 -0.55 7.97 7.64 1h5qH1 TRP 187 HA 0.02 0.15 0.89 -0.75 4.62 4.94 1h5qH1 TRP 187 HB2 0.04 0.13 0.00 -0.04 3.23 3.35 1h5qH1 TRP 187 HB3 0.06 -0.05 0.09 -0.04 3.23 3.29 1h5qH1 TRP 187 HD1 0.03 0.15 -0.42 -0.04 7.22 6.94 1h5qH1 TRP 187 HE1 0.02 -0.04 -0.09 -0.04 10.20 10.05 1h5qH1 TRP 187 HE3 0.05 0.06 -0.22 -0.04 7.59 7.44 1h5qH1 TRP 187 HZ2 -0.03 -0.04 -0.07 -0.04 7.44 7.25 1h5qH1 TRP 187 HZ3 -0.04 -0.05 -0.17 -0.04 7.13 6.83 1h5qH1 TRP 187 HH2 -0.15 -0.08 -0.31 -0.04 7.19 6.60 1h5qH1 ALA 188 H 0.10 0.36 -0.13 -0.55 8.40 8.19 1h5qH1 ALA 188 HA 0.08 0.11 0.42 -0.75 4.34 4.19 1h5qH1 ALA 188 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1h5qH1 SER 189 H 0.08 0.18 -0.20 -0.55 8.46 7.98 1h5qH1 SER 189 HA 0.03 0.07 0.37 -0.75 4.49 4.21 1h5qH1 SER 189 HB2 0.04 -0.01 0.09 -0.04 3.95 4.02 1h5qH1 SER 189 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1h5qH1 ALA 190 H 0.10 0.25 -0.60 -0.55 8.40 7.61 1h5qH1 ALA 190 HA 0.02 0.14 0.66 -0.75 4.34 4.40 1h5qH1 ALA 190 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 1h5qH1 GLY 191 H 0.04 0.46 -0.29 -0.55 8.43 8.10 1h5qH1 GLY 191 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 1h5qH1 GLY 191 HA3 -0.04 0.03 0.44 -0.51 4.01 3.93 1h5qH1 ILE 192 H 0.08 0.36 -0.11 -0.55 8.25 8.04 1h5qH1 ILE 192 HA -0.04 0.24 1.01 -0.75 4.18 4.64 1h5qH1 ILE 192 HB 0.24 -0.03 0.05 -0.04 1.89 2.11 1h5qH1 ILE 192 HG12 0.01 0.02 -0.12 -0.04 1.49 1.36 1h5qH1 ILE 192 HG13 -0.00 0.13 -0.37 -0.04 1.21 0.93 1h5qH1 ILE 192 HG23 0.34 -0.04 -0.25 -0.04 0.93 0.94 1h5qH1 ILE 192 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 1h5qH1 ARG 193 H 0.03 0.65 0.35 -0.55 8.46 8.93 1h5qH1 ARG 193 HA 0.08 0.07 0.84 -0.75 4.34 4.58 1h5qH1 ARG 193 HB2 0.02 0.01 0.20 -0.04 1.90 2.09 1h5qH1 ARG 193 HB3 0.03 0.06 0.14 -0.04 1.80 1.99 1h5qH1 ARG 193 HG2 0.01 -0.07 -0.11 -0.04 1.67 1.46 1h5qH1 ARG 193 HG3 -0.00 0.02 -0.12 -0.04 1.67 1.52 1h5qH1 ARG 193 HD2 0.01 0.27 -0.01 -0.04 3.22 3.45 1h5qH1 ARG 193 HD3 0.01 0.06 -0.06 -0.04 3.22 3.19 1h5qH1 VAL 194 H 0.07 0.15 0.28 -0.55 8.24 8.20 1h5qH1 VAL 194 HA 0.10 0.29 1.01 -0.75 4.13 4.77 1h5qH1 VAL 194 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 1h5qH1 VAL 194 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.86 1h5qH1 VAL 194 HG23 0.28 0.02 -0.36 -0.04 0.95 0.86 1h5qH1 ASN 195 H 0.04 0.66 0.38 -0.55 8.53 9.06 1h5qH1 ASN 195 HA 0.06 0.13 0.86 -0.75 4.76 5.04 1h5qH1 ASN 195 HB2 0.04 0.03 -0.03 -0.04 2.88 2.88 1h5qH1 ASN 195 HB3 0.23 0.03 -0.04 -0.04 2.79 2.97 1h5qH1 ASN 195 HD21 0.03 0.58 -0.19 -0.04 7.03 7.41 1h5qH1 ASN 195 HD22 0.02 0.04 -0.20 -0.04 7.74 7.56 1h5qH1 ALA 196 H 0.02 0.84 0.37 -0.55 8.40 9.08 1h5qH1 ALA 196 HA -0.02 0.21 1.04 -0.75 4.34 4.82 1h5qH1 ALA 196 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1h5qH1 LEU 197 H -0.02 0.79 0.38 -0.55 8.37 8.97 1h5qH1 LEU 197 HA 0.03 0.22 0.84 -0.75 4.35 4.68 1h5qH1 LEU 197 HB2 0.01 0.04 -0.11 -0.04 1.64 1.54 1h5qH1 LEU 197 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 1h5qH1 LEU 197 HG 0.09 0.05 -0.06 -0.04 1.64 1.68 1h5qH1 LEU 197 HD13 0.10 0.06 -0.11 -0.04 0.93 0.94 1h5qH1 LEU 197 HD23 0.19 -0.03 -0.28 -0.04 0.89 0.73 1h5qH1 SER 198 H -0.08 0.75 0.08 -0.55 8.46 8.67 1h5qH1 SER 198 HA -0.00 0.22 0.76 -0.75 4.49 4.72 1h5qH1 SER 198 HB2 -0.45 0.00 -0.17 -0.04 3.95 3.28 1h5qH1 SER 198 HB3 0.06 -0.08 -0.58 -0.04 3.93 3.29 1h5qH1 PRO 199 HA 0.05 0.13 0.55 -0.51 4.44 4.66 1h5qH1 PRO 199 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 1h5qH1 PRO 199 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 1h5qH1 PRO 199 HG2 0.08 0.04 0.01 -0.04 2.03 2.13 1h5qH1 PRO 199 HG3 0.10 0.04 -0.06 -0.04 2.03 2.06 1h5qH1 PRO 199 HD2 0.05 0.19 0.04 -0.04 3.68 3.93 1h5qH1 PRO 199 HD3 0.07 0.40 -0.08 -0.04 3.65 4.00 1h5qH1 GLY 200 H -0.00 0.53 0.20 -0.55 8.43 8.61 1h5qH1 GLY 200 HA2 -0.17 0.05 0.75 -0.51 4.01 4.13 1h5qH1 GLY 200 HA3 -0.10 0.03 0.48 -0.51 4.01 3.91 1h5qH1 TYR 201 H -0.21 0.17 0.13 -0.55 8.29 7.83 1h5qH1 TYR 201 HA -0.34 0.05 0.48 -0.75 4.56 4.01 1h5qH1 TYR 201 HB2 -0.66 0.04 0.11 -0.04 3.06 2.51 1h5qH1 TYR 201 HB3 -2.16 0.02 -0.06 -0.04 2.98 0.75 1h5qH1 TYR 201 HD2 -0.24 0.02 0.00 -0.04 7.15 6.89 1h5qH1 TYR 201 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 1h5qH1 VAL 202 H -0.09 0.18 0.19 -0.55 8.24 7.98 1h5qH1 VAL 202 HA 0.06 0.16 0.94 -0.75 4.13 4.55 1h5qH1 VAL 202 HB 0.02 -0.07 -0.02 -0.04 2.12 2.01 1h5qH1 VAL 202 HG13 0.02 0.01 -0.35 -0.04 0.97 0.62 1h5qH1 VAL 202 HG23 -0.01 0.08 -0.25 -0.04 0.95 0.72 1h5qH1 ASN 203 H 0.17 0.89 0.20 -0.55 8.53 9.24 1h5qH1 ASN 203 HA 0.25 0.02 0.69 -0.75 4.76 4.97 1h5qH1 ASN 203 HB2 0.10 0.09 0.18 -0.04 2.88 3.21 1h5qH1 ASN 203 HB3 0.06 -0.01 -0.03 -0.04 2.79 2.77 1h5qH1 ASN 203 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1h5qH1 ASN 203 HD22 0.07 0.01 -0.13 -0.04 7.74 7.65 1h5qH1 THR 204 H 0.11 0.14 0.25 -0.55 8.28 8.23 1h5qH1 THR 204 HA 0.04 0.25 0.80 -0.75 4.39 4.73 1h5qH1 THR 204 HB 0.05 -0.13 0.22 -0.04 4.32 4.41 1h5qH1 THR 204 HG23 0.04 0.05 -0.20 -0.04 1.22 1.07 1h5qH1 ASP 205 H 0.04 0.14 0.17 -0.55 8.40 8.21 1h5qH1 ASP 205 HA 0.02 0.16 0.39 -0.75 4.63 4.44 1h5qH1 ASP 205 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 1h5qH1 ASP 205 HB3 0.09 0.10 0.06 -0.04 2.70 2.91 1h5qH1 GLN 206 H 0.07 0.01 -0.22 -0.55 8.47 7.79 1h5qH1 GLN 206 HA 0.18 0.15 0.41 -0.75 4.36 4.34 1h5qH1 GLN 206 HB2 0.07 -0.03 0.02 -0.04 2.15 2.17 1h5qH1 GLN 206 HB3 0.08 0.07 -0.01 -0.04 2.02 2.12 1h5qH1 GLN 206 HG2 0.06 0.06 0.01 -0.04 2.40 2.49 1h5qH1 GLN 206 HG3 0.09 0.04 -0.00 -0.04 2.39 2.48 1h5qH1 GLN 206 HE21 0.05 -0.03 0.02 -0.04 6.97 6.97 1h5qH1 GLN 206 HE22 0.06 0.06 0.01 -0.04 7.69 7.78 1h5qH1 THR 207 H 0.06 0.16 -0.29 -0.55 8.28 7.67 1h5qH1 THR 207 HA 0.08 0.02 0.36 -0.75 4.39 4.10 1h5qH1 THR 207 HB 0.03 0.16 0.13 -0.04 4.32 4.59 1h5qH1 THR 207 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1h5qH1 ALA 208 H -0.08 0.27 -0.25 -0.55 8.40 7.78 1h5qH1 ALA 208 HA -0.13 0.07 0.43 -0.75 4.34 3.96 1h5qH1 ALA 208 HB3 -0.28 0.02 0.08 -0.04 1.41 1.20 1h5qH1 HIS 209 H -0.03 0.35 -0.50 -0.55 8.41 7.68 1h5qH1 HIS 209 HA 0.00 0.21 0.91 -0.75 4.63 4.99 1h5qH1 HIS 209 HB2 0.02 0.00 0.08 -0.04 3.26 3.32 1h5qH1 HIS 209 HB3 0.01 -0.05 0.15 -0.04 3.20 3.27 1h5qH1 HIS 209 HD2 0.02 -0.03 -0.05 -0.04 6.97 6.86 1h5qH1 HIS 209 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 1h5qH1 MET 210 H 0.03 0.32 -0.16 -0.55 8.47 8.12 1h5qH1 MET 210 HA 0.06 0.09 0.68 -0.75 4.52 4.59 1h5qH1 MET 210 HB2 0.05 -0.11 0.12 -0.04 2.15 2.17 1h5qH1 MET 210 HB3 0.06 -0.00 0.04 -0.04 2.03 2.09 1h5qH1 MET 210 HG2 0.01 0.45 0.13 -0.04 2.63 3.18 1h5qH1 MET 210 HG3 0.02 0.02 -0.30 -0.04 2.56 2.26 1h5qH1 MET 210 HE3 0.09 0.01 -0.09 -0.04 2.10 2.06 1h5qH1 ASP 211 H 0.03 0.09 0.15 -0.55 8.40 8.12 1h5qH1 ASP 211 HA 0.01 0.10 0.51 -0.75 4.63 4.51 1h5qH1 ASP 211 HB2 0.02 0.10 0.19 -0.04 2.71 2.97 1h5qH1 ASP 211 HB3 0.02 -0.06 0.22 -0.04 2.70 2.84 1h5qH1 LYS 212 H -0.00 0.22 0.25 -0.55 8.42 8.33 1h5qH1 LYS 212 HA -0.04 0.11 0.36 -0.75 4.32 4.00 1h5qH1 LYS 212 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 1h5qH1 LYS 212 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 1h5qH1 LYS 212 HG2 -0.04 0.08 0.06 -0.04 1.46 1.53 1h5qH1 LYS 212 HG3 -0.01 0.02 0.14 -0.04 1.46 1.57 1h5qH1 LYS 212 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.65 1h5qH1 LYS 212 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 1h5qH1 LYS 212 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1h5qH1 LYS 212 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1h5qH1 LYS 213 H -0.00 0.07 -0.17 -0.55 8.42 7.76 1h5qH1 LYS 213 HA 0.00 0.12 0.43 -0.75 4.32 4.12 1h5qH1 LYS 213 HB2 0.00 -0.06 0.06 -0.04 1.87 1.84 1h5qH1 LYS 213 HB3 0.00 0.07 -0.00 -0.04 1.79 1.82 1h5qH1 LYS 213 HG2 -0.00 0.06 0.03 -0.04 1.46 1.50 1h5qH1 LYS 213 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1h5qH1 LYS 213 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1h5qH1 LYS 213 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1h5qH1 LYS 213 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1h5qH1 LYS 213 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1h5qH1 ILE 214 H 0.02 0.09 -0.25 -0.55 8.25 7.56 1h5qH1 ILE 214 HA 0.07 0.29 0.54 -0.75 4.18 4.32 1h5qH1 ILE 214 HB 0.04 0.06 0.15 -0.04 1.89 2.10 1h5qH1 ILE 214 HG12 0.03 0.24 0.11 -0.04 1.49 1.82 1h5qH1 ILE 214 HG13 0.02 -0.11 0.07 -0.04 1.21 1.15 1h5qH1 ILE 214 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.91 1h5qH1 ILE 214 HD13 0.03 -0.03 0.05 -0.04 0.88 0.90 1h5qH1 ARG 215 H -0.00 0.49 -0.11 -0.55 8.46 8.29 1h5qH1 ARG 215 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1h5qH1 ARG 215 HB2 -0.06 0.02 0.02 -0.04 1.90 1.84 1h5qH1 ARG 215 HB3 -0.10 0.10 0.09 -0.04 1.80 1.85 1h5qH1 ARG 215 HG2 -0.41 0.02 -0.21 -0.04 1.67 1.03 1h5qH1 ARG 215 HG3 -0.52 -0.09 -0.01 -0.04 1.67 1.01 1h5qH1 ARG 215 HD2 -0.31 -0.07 -0.08 -0.04 3.22 2.72 1h5qH1 ARG 215 HD3 -0.14 0.14 -0.03 -0.04 3.22 3.15 1h5qH1 ASP 216 H -0.04 0.62 -0.19 -0.55 8.40 8.24 1h5qH1 ASP 216 HA -0.09 0.03 0.37 -0.75 4.63 4.19 1h5qH1 ASP 216 HB2 -0.01 0.06 0.12 -0.04 2.71 2.85 1h5qH1 ASP 216 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.60 1h5qH1 HIS 217 H 0.08 0.46 -0.27 -0.55 8.41 8.14 1h5qH1 HIS 217 HA -0.01 0.04 0.43 -0.75 4.63 4.33 1h5qH1 HIS 217 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 1h5qH1 HIS 217 HB3 -0.01 0.16 0.07 -0.04 3.20 3.38 1h5qH1 HIS 217 HD2 0.02 0.06 -0.66 -0.04 6.97 6.34 1h5qH1 HIS 217 HE1 -0.00 -0.01 -0.14 -0.04 7.75 7.56 1h5qH1 GLN 218 H -0.02 0.66 -0.11 -0.55 8.47 8.45 1h5qH1 GLN 218 HA -0.29 -0.00 0.35 -0.75 4.36 3.66 1h5qH1 GLN 218 HB2 -0.07 0.08 0.08 -0.04 2.15 2.20 1h5qH1 GLN 218 HB3 -1.19 -0.12 0.00 -0.04 2.02 0.68 1h5qH1 GLN 218 HG2 -0.09 0.02 0.07 -0.04 2.40 2.36 1h5qH1 GLN 218 HG3 0.01 0.22 0.08 -0.04 2.39 2.66 1h5qH1 GLN 218 HE21 0.16 -0.13 -0.05 -0.04 6.97 6.92 1h5qH1 GLN 218 HE22 0.15 0.33 0.05 -0.04 7.69 8.18 1h5qH1 ALA 219 H -0.04 0.49 -0.31 -0.55 8.40 7.99 1h5qH1 ALA 219 HA 0.18 -0.02 0.36 -0.75 4.34 4.11 1h5qH1 ALA 219 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 1h5qH1 SER 220 H -0.09 0.35 -0.51 -0.55 8.46 7.66 1h5qH1 SER 220 HA -0.00 0.07 0.36 -0.75 4.49 4.16 1h5qH1 SER 220 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1h5qH1 SER 220 HB3 -0.03 0.14 0.14 -0.04 3.93 4.13 1h5qH1 ASN 221 H -0.04 0.25 -0.42 -0.55 8.53 7.79 1h5qH1 ASN 221 HA 0.06 0.23 0.86 -0.75 4.76 5.15 1h5qH1 ASN 221 HB2 -0.08 -0.02 -0.06 -0.04 2.88 2.67 1h5qH1 ASN 221 HB3 0.08 -0.03 0.07 -0.04 2.79 2.86 1h5qH1 ASN 221 HD21 -0.25 0.01 0.03 -0.04 7.03 6.79 1h5qH1 ASN 221 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1h5qH1 ILE 222 H 0.13 0.38 -0.27 -0.55 8.25 7.94 1h5qH1 ILE 222 HA 0.19 0.13 0.80 -0.75 4.18 4.54 1h5qH1 ILE 222 HB 0.14 0.02 0.14 -0.04 1.89 2.14 1h5qH1 ILE 222 HG12 0.22 -0.07 -0.01 -0.04 1.49 1.59 1h5qH1 ILE 222 HG13 0.14 0.17 -0.02 -0.04 1.21 1.46 1h5qH1 ILE 222 HG23 0.10 -0.04 0.00 -0.04 0.93 0.95 1h5qH1 ILE 222 HD13 0.23 -0.03 -0.13 -0.04 0.88 0.90 1h5qH1 PRO 223 HA 0.20 0.10 0.35 -0.51 4.44 4.59 1h5qH1 PRO 223 HB2 -0.08 0.02 0.11 -0.04 2.28 2.30 1h5qH1 PRO 223 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 1h5qH1 PRO 223 HG2 -0.51 0.04 0.12 -0.04 2.03 1.63 1h5qH1 PRO 223 HG3 -0.45 0.06 0.03 -0.04 2.03 1.62 1h5qH1 PRO 223 HD2 -0.06 -0.03 -0.11 -0.04 3.68 3.44 1h5qH1 PRO 223 HD3 0.07 0.30 0.04 -0.04 3.65 4.03 1h5qH1 LEU 224 H 0.04 0.27 -0.14 -0.55 8.37 7.99 1h5qH1 LEU 224 HA 0.04 0.11 0.51 -0.75 4.35 4.25 1h5qH1 LEU 224 HB2 0.04 0.06 0.17 -0.04 1.64 1.86 1h5qH1 LEU 224 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 1h5qH1 LEU 224 HG 0.03 0.02 0.05 -0.04 1.64 1.69 1h5qH1 LEU 224 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1h5qH1 LEU 224 HD23 0.02 -0.05 0.01 -0.04 0.89 0.83 1h5qH1 ASN 225 H 0.09 0.52 -0.43 -0.55 8.53 8.16 1h5qH1 ASN 225 HA 0.08 0.18 0.32 -0.75 4.76 4.59 1h5qH1 ASN 225 HB2 0.05 0.14 -0.26 -0.04 2.88 2.76 1h5qH1 ASN 225 HB3 0.04 -0.09 0.20 -0.04 2.79 2.90 1h5qH1 ASN 225 HD21 0.06 -0.05 -0.02 -0.04 7.03 6.99 1h5qH1 ASN 225 HD22 0.05 -0.03 -0.12 -0.04 7.74 7.59 1h5qH1 ARG 226 H 0.11 0.14 -0.19 -0.55 8.46 7.98 1h5qH1 ARG 226 HA 0.09 0.03 0.47 -0.75 4.34 4.17 1h5qH1 ARG 226 HB2 0.07 -0.06 0.09 -0.04 1.90 1.96 1h5qH1 ARG 226 HB3 0.04 0.18 -0.15 -0.04 1.80 1.84 1h5qH1 ARG 226 HG2 0.07 0.13 -0.28 -0.04 1.67 1.55 1h5qH1 ARG 226 HG3 0.09 -0.01 -0.39 -0.04 1.67 1.33 1h5qH1 ARG 226 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 1h5qH1 ARG 226 HD3 0.04 0.03 -0.07 -0.04 3.22 3.18 1h5qH1 PHE 227 H 0.23 0.10 0.08 -0.55 8.34 8.20 1h5qH1 PHE 227 HA 0.09 0.11 0.54 -0.75 4.62 4.61 1h5qH1 PHE 227 HB2 0.02 -0.01 -0.02 -0.04 3.15 3.10 1h5qH1 PHE 227 HB3 0.06 -0.05 -0.22 -0.04 3.06 2.81 1h5qH1 PHE 227 HD2 0.02 -0.02 -0.36 -0.04 7.28 6.89 1h5qH1 PHE 227 HE2 -0.15 -0.01 -0.18 -0.04 7.38 7.00 1h5qH1 PHE 227 HZ -0.26 0.00 -0.03 -0.04 7.32 6.98 1h5qH1 ALA 228 H 0.11 0.64 0.32 -0.55 8.40 8.92 1h5qH1 ALA 228 HA 0.08 0.16 0.61 -0.75 4.34 4.43 1h5qH1 ALA 228 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 1h5qH1 GLN 229 H 0.04 0.16 0.17 -0.55 8.47 8.30 1h5qH1 GLN 229 HA 0.04 0.23 0.83 -0.75 4.36 4.71 1h5qH1 GLN 229 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 1h5qH1 GLN 229 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 1h5qH1 GLN 229 HG2 0.04 0.04 0.01 -0.04 2.40 2.45 1h5qH1 GLN 229 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 1h5qH1 GLN 229 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1h5qH1 GLN 229 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 1h5qH1 PRO 230 HA -0.07 0.07 0.32 -0.51 4.44 4.25 1h5qH1 PRO 230 HB2 -0.09 0.06 -0.05 -0.04 2.28 2.15 1h5qH1 PRO 230 HB3 -0.07 -0.05 -0.01 -0.04 2.02 1.85 1h5qH1 PRO 230 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1h5qH1 PRO 230 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1h5qH1 PRO 230 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 1h5qH1 PRO 230 HD3 0.02 0.46 0.23 -0.04 3.65 4.32 1h5qH1 GLU 231 H -0.02 0.14 -0.30 -0.55 8.60 7.87 1h5qH1 GLU 231 HA -0.04 0.10 0.33 -0.75 4.29 3.92 1h5qH1 GLU 231 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.04 1h5qH1 GLU 231 HB3 0.01 0.08 0.01 -0.04 1.99 2.04 1h5qH1 GLU 231 HG2 0.02 0.09 -0.01 -0.04 2.34 2.40 1h5qH1 GLU 231 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 1h5qH1 GLU 232 H -0.00 0.44 -0.37 -0.55 8.60 8.12 1h5qH1 GLU 232 HA 0.02 0.10 0.45 -0.75 4.29 4.11 1h5qH1 GLU 232 HB2 0.02 0.13 0.10 -0.04 2.09 2.30 1h5qH1 GLU 232 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 1h5qH1 GLU 232 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1h5qH1 GLU 232 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1h5qH1 MET 233 H -0.04 0.50 -0.46 -0.55 8.47 7.91 1h5qH1 MET 233 HA 0.06 0.12 0.70 -0.75 4.52 4.65 1h5qH1 MET 233 HB2 -0.25 0.12 -0.00 -0.04 2.15 1.98 1h5qH1 MET 233 HB3 0.09 -0.04 0.03 -0.04 2.03 2.07 1h5qH1 MET 233 HG2 -0.05 0.02 -0.06 -0.04 2.63 2.51 1h5qH1 MET 233 HG3 -0.07 -0.05 -0.02 -0.04 2.56 2.38 1h5qH1 MET 233 HE3 0.02 0.01 -0.19 -0.04 2.10 1.91 1h5qH1 THR 234 H 0.03 0.45 -0.20 -0.55 8.28 8.00 1h5qH1 THR 234 HA 0.36 0.08 0.24 -0.75 4.39 4.32 1h5qH1 THR 234 HB 0.15 0.01 -0.03 -0.04 4.32 4.42 1h5qH1 THR 234 HG23 -0.04 0.02 -0.16 -0.04 1.22 0.99 1h5qH1 GLY 235 H 0.07 0.19 -0.15 -0.55 8.43 8.00 1h5qH1 GLY 235 HA2 0.07 0.12 0.35 -0.51 4.01 4.03 1h5qH1 GLY 235 HA3 0.05 0.08 0.25 -0.51 4.01 3.88 1h5qH1 GLN 236 H 0.07 0.15 -0.31 -0.55 8.47 7.84 1h5qH1 GLN 236 HA -0.00 0.08 0.27 -0.75 4.36 3.96 1h5qH1 GLN 236 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.13 1h5qH1 GLN 236 HB3 0.07 0.07 -0.04 -0.04 2.02 2.08 1h5qH1 GLN 236 HG2 0.06 -0.00 -0.12 -0.04 2.40 2.29 1h5qH1 GLN 236 HG3 -0.06 0.02 -0.24 -0.04 2.39 2.06 1h5qH1 GLN 236 HE21 0.02 0.03 -0.06 -0.04 6.97 6.92 1h5qH1 GLN 236 HE22 0.08 -0.00 -0.09 -0.04 7.69 7.64 1h5qH1 ALA 237 H 0.12 0.20 -0.35 -0.55 8.40 7.83 1h5qH1 ALA 237 HA -0.04 0.04 0.38 -0.75 4.34 3.96 1h5qH1 ALA 237 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 1h5qH1 ILE 238 H 0.11 0.56 -0.12 -0.55 8.25 8.26 1h5qH1 ILE 238 HA 0.27 0.05 0.36 -0.75 4.18 4.10 1h5qH1 ILE 238 HB 0.11 0.05 0.09 -0.04 1.89 2.10 1h5qH1 ILE 238 HG12 0.30 -0.00 -0.11 -0.04 1.49 1.64 1h5qH1 ILE 238 HG13 0.17 0.06 -0.03 -0.04 1.21 1.36 1h5qH1 ILE 238 HG23 0.05 0.00 -0.18 -0.04 0.93 0.76 1h5qH1 ILE 238 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1h5qH1 LEU 239 H 0.07 0.51 -0.21 -0.55 8.37 8.19 1h5qH1 LEU 239 HA 0.12 -0.01 0.35 -0.75 4.35 4.05 1h5qH1 LEU 239 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 1h5qH1 LEU 239 HB3 -0.02 0.09 0.09 -0.04 1.64 1.76 1h5qH1 LEU 239 HG -0.00 0.04 -0.35 -0.04 1.64 1.29 1h5qH1 LEU 239 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1h5qH1 LEU 239 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 1h5qH1 LEU 240 H -0.02 0.50 -0.18 -0.55 8.37 8.12 1h5qH1 LEU 240 HA -0.05 0.02 0.34 -0.75 4.35 3.90 1h5qH1 LEU 240 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 1h5qH1 LEU 240 HB3 -0.07 -0.01 -0.09 -0.04 1.64 1.43 1h5qH1 LEU 240 HG -0.22 0.10 0.02 -0.04 1.64 1.49 1h5qH1 LEU 240 HD13 -0.15 -0.05 -0.19 -0.04 0.93 0.50 1h5qH1 LEU 240 HD23 -0.48 -0.01 -0.09 -0.04 0.89 0.27 1h5qH1 LEU 241 H 0.06 0.42 -0.34 -0.55 8.37 7.97 1h5qH1 LEU 241 HA 0.00 0.03 0.42 -0.75 4.35 4.04 1h5qH1 LEU 241 HB2 0.15 0.06 0.02 -0.04 1.64 1.83 1h5qH1 LEU 241 HB3 -0.12 -0.03 -0.04 -0.04 1.64 1.41 1h5qH1 LEU 241 HG -0.05 0.07 -0.08 -0.04 1.64 1.53 1h5qH1 LEU 241 HD13 -0.18 -0.05 -0.19 -0.04 0.93 0.47 1h5qH1 LEU 241 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 1h5qH1 SER 242 H 0.14 0.30 -0.46 -0.55 8.46 7.89 1h5qH1 SER 242 HA 0.20 0.13 0.47 -0.75 4.49 4.54 1h5qH1 SER 242 HB2 0.06 -0.11 0.12 -0.04 3.95 3.98 1h5qH1 SER 242 HB3 0.14 0.23 0.09 -0.04 3.93 4.35 1h5qH1 ASP 243 H -0.06 0.16 0.15 -0.55 8.40 8.10 1h5qH1 ASP 243 HA -0.05 0.21 0.48 -0.75 4.63 4.52 1h5qH1 ASP 243 HB2 -0.22 -0.03 0.08 -0.04 2.71 2.50 1h5qH1 ASP 243 HB3 -0.12 0.00 0.15 -0.04 2.70 2.69 1h5qH1 HIS 244 H 0.02 0.08 -0.39 -0.55 8.41 7.59 1h5qH1 HIS 244 HA 0.04 0.12 0.64 -0.75 4.63 4.68 1h5qH1 HIS 244 HB2 0.12 0.06 -0.01 -0.04 3.26 3.39 1h5qH1 HIS 244 HB3 0.13 -0.02 0.04 -0.04 3.20 3.31 1h5qH1 HIS 244 HD2 -0.08 0.00 -0.02 -0.04 6.97 6.82 1h5qH1 HIS 244 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.67 1h5qH1 ALA 245 H 0.07 0.46 -0.39 -0.55 8.40 7.99 1h5qH1 ALA 245 HA 0.07 0.05 0.58 -0.75 4.34 4.28 1h5qH1 ALA 245 HB3 0.01 0.08 0.04 -0.04 1.41 1.50 1h5qH1 THR 246 H 0.05 0.23 -0.58 -0.55 8.28 7.44 1h5qH1 THR 246 HA 0.03 0.14 0.28 -0.75 4.39 4.09 1h5qH1 THR 246 HB 0.06 -0.01 0.02 -0.04 4.32 4.34 1h5qH1 THR 246 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 1h5qH1 TYR 247 H 0.17 0.07 -0.44 -0.55 8.29 7.54 1h5qH1 TYR 247 HA 0.02 0.24 0.84 -0.75 4.56 4.91 1h5qH1 TYR 247 HB2 0.02 -0.03 -0.03 -0.04 3.06 2.99 1h5qH1 TYR 247 HB3 0.03 -0.02 0.01 -0.04 2.98 2.95 1h5qH1 TYR 247 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 1h5qH1 TYR 247 HE2 0.01 -0.02 0.01 -0.04 6.85 6.82 1h5qH1 MET 248 H 0.05 0.65 -0.28 -0.55 8.47 8.33 1h5qH1 MET 248 HA 0.05 0.10 0.94 -0.75 4.52 4.86 1h5qH1 MET 248 HB2 -0.00 0.16 0.16 -0.04 2.15 2.42 1h5qH1 MET 248 HB3 0.04 -0.10 -0.02 -0.04 2.03 1.92 1h5qH1 MET 248 HG2 0.10 0.01 -0.13 -0.04 2.63 2.57 1h5qH1 MET 248 HG3 0.09 -0.12 -0.27 -0.04 2.56 2.21 1h5qH1 MET 248 HE3 -0.26 -0.02 -0.08 -0.04 2.10 1.70 1h5qH1 THR 249 H -0.01 0.32 0.14 -0.55 8.28 8.18 1h5qH1 THR 249 HA 0.04 0.10 0.52 -0.75 4.39 4.29 1h5qH1 THR 249 HB -0.01 0.17 -0.22 -0.04 4.32 4.22 1h5qH1 THR 249 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 1h5qH1 GLY 250 H 0.02 0.82 0.39 -0.55 8.43 9.12 1h5qH1 GLY 250 HA2 -0.03 0.07 0.29 -0.51 4.01 3.83 1h5qH1 GLY 250 HA3 -0.03 0.07 0.57 -0.51 4.01 4.11 1h5qH1 GLY 251 H 0.08 0.02 -0.37 -0.55 8.43 7.62 1h5qH1 GLY 251 HA2 -0.15 0.14 0.46 -0.51 4.01 3.95 1h5qH1 GLY 251 HA3 -0.13 0.03 0.21 -0.51 4.01 3.61 1h5qH1 GLU 252 H -0.45 0.23 0.16 -0.55 8.60 8.00 1h5qH1 GLU 252 HA -0.27 0.18 0.91 -0.75 4.29 4.36 1h5qH1 GLU 252 HB2 -0.24 0.08 0.01 -0.04 2.09 1.91 1h5qH1 GLU 252 HB3 -0.32 0.00 0.15 -0.04 1.99 1.77 1h5qH1 GLU 252 HG2 -1.51 -0.07 -0.30 -0.04 2.34 0.42 1h5qH1 GLU 252 HG3 -0.53 -0.04 -0.16 -0.04 2.34 1.57 1h5qH1 TYR 253 H -0.11 0.77 0.19 -0.55 8.29 8.59 1h5qH1 TYR 253 HA -0.10 0.12 0.86 -0.75 4.56 4.68 1h5qH1 TYR 253 HB2 -0.07 0.01 0.14 -0.04 3.06 3.11 1h5qH1 TYR 253 HB3 -0.03 0.01 -0.02 -0.04 2.98 2.90 1h5qH1 TYR 253 HD2 -0.04 0.12 -0.10 -0.04 7.15 7.08 1h5qH1 TYR 253 HE2 -0.02 0.01 -0.13 -0.04 6.85 6.67 1h5qH1 PHE 254 H 0.08 0.22 0.13 -0.55 8.34 8.23 1h5qH1 PHE 254 HA 0.01 0.16 0.60 -0.75 4.62 4.65 1h5qH1 PHE 254 HB2 -0.02 0.03 0.12 -0.04 3.15 3.24 1h5qH1 PHE 254 HB3 -0.02 -0.12 0.00 -0.04 3.06 2.88 1h5qH1 PHE 254 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.19 1h5qH1 PHE 254 HE2 -0.06 0.04 -0.03 -0.04 7.38 7.28 1h5qH1 PHE 254 HZ -0.05 0.05 -0.07 -0.04 7.32 7.21 1h5qH1 ILE 255 H 0.14 0.64 0.07 -0.55 8.25 8.56 1h5qH1 ILE 255 HA 0.08 0.15 0.72 -0.75 4.18 4.38 1h5qH1 ILE 255 HB 0.07 -0.08 0.12 -0.04 1.89 1.96 1h5qH1 ILE 255 HG12 0.09 0.12 -0.24 -0.04 1.49 1.41 1h5qH1 ILE 255 HG13 0.09 0.02 -0.39 -0.04 1.21 0.90 1h5qH1 ILE 255 HG23 0.05 0.03 0.01 -0.04 0.93 0.98 1h5qH1 ILE 255 HD13 0.09 0.01 -0.02 -0.04 0.88 0.92 1h5qH1 ASP 256 H 0.06 0.20 -0.07 -0.55 8.40 8.04 1h5qH1 ASP 256 HA 0.00 0.14 0.82 -0.75 4.63 4.84 1h5qH1 ASP 256 HB2 -0.05 -0.01 0.17 -0.04 2.71 2.78 1h5qH1 ASP 256 HB3 0.02 0.11 -0.03 -0.04 2.70 2.77 1h5qH1 GLY 257 H 0.01 0.17 -0.02 -0.55 8.43 8.04 1h5qH1 GLY 257 HA2 0.01 0.12 0.30 -0.51 4.01 3.93 1h5qH1 GLY 257 HA3 0.03 0.16 0.34 -0.51 4.01 4.03 1h5qH1 GLY 258 H -0.05 -0.07 -0.36 -0.55 8.43 7.40 1h5qH1 GLY 258 HA2 -0.16 0.03 0.27 -0.51 4.01 3.65 1h5qH1 GLY 258 HA3 -0.17 0.25 0.69 -0.51 4.01 4.27 1h5qH1 GLN 259 H -0.05 0.40 -0.18 -0.55 8.47 8.09 1h5qH1 GLN 259 HA 0.00 0.23 0.42 -0.75 4.36 4.26 1h5qH1 GLN 259 HB2 0.05 0.08 0.18 -0.04 2.15 2.42 1h5qH1 GLN 259 HB3 -0.05 -0.12 0.13 -0.04 2.02 1.94 1h5qH1 GLN 259 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.27 1h5qH1 GLN 259 HG3 0.04 0.00 -0.16 -0.04 2.39 2.23 1h5qH1 GLN 259 HE21 0.30 0.14 0.07 -0.04 6.97 7.43 1h5qH1 GLN 259 HE22 0.23 -0.10 0.15 -0.04 7.69 7.93 1h5qH1 LEU 260 H -0.15 -0.05 -0.29 -0.55 8.37 7.34 1h5qH1 LEU 260 HA -0.10 0.15 0.41 -0.75 4.35 4.05 1h5qH1 LEU 260 HB2 -0.25 -0.05 -0.03 -0.04 1.64 1.27 1h5qH1 LEU 260 HB3 -0.26 0.10 0.07 -0.04 1.64 1.51 1h5qH1 LEU 260 HG -0.21 -0.14 -0.03 -0.04 1.64 1.22 1h5qH1 LEU 260 HD13 -0.82 -0.00 -0.01 -0.04 0.93 0.06 1h5qH1 LEU 260 HD23 -0.19 0.04 -0.06 -0.04 0.89 0.64 1h5qH1 ILE 261 H -0.30 0.40 -0.49 -0.55 8.25 7.31 1h5qH1 ILE 261 HA -0.21 0.06 0.53 -0.75 4.18 3.81 1h5qH1 ILE 261 HB -0.89 0.20 0.14 -0.04 1.89 1.30 1h5qH1 ILE 261 HG12 -0.25 0.01 0.03 -0.04 1.49 1.24 1h5qH1 ILE 261 HG13 -0.28 -0.20 0.02 -0.04 1.21 0.71 1h5qH1 ILE 261 HG23 -0.62 -0.00 -0.10 -0.04 0.93 0.17 1h5qH1 ILE 261 HD13 -0.33 0.00 0.05 -0.04 0.88 0.56 1h5qH1 TRP 262 H -0.16 0.28 -0.21 -0.55 7.97 7.33 1h5qH1 TRP 262 HA -0.01 0.14 0.37 -0.75 4.62 4.37 1h5qH1 TRP 262 HB2 0.00 0.09 0.12 -0.04 3.23 3.40 1h5qH1 TRP 262 HB3 0.00 -0.03 0.07 -0.04 3.23 3.23 1h5qH1 TRP 262 HD1 0.01 0.17 0.16 -0.04 7.22 7.51 1h5qH1 TRP 262 HE1 0.01 -0.01 -0.19 -0.04 10.20 9.97 1h5qH1 TRP 262 HE3 -0.00 0.05 -0.10 -0.04 7.59 7.49 1h5qH1 TRP 262 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 1h5qH1 TRP 262 HZ3 0.00 -0.00 -0.04 -0.04 7.13 7.04 1h5qH1 TRP 262 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12