============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 2 1.040 -78.044 58.845 150.182 -99.200 -91.000 TRP6 2 1.020 -76.130 59.562 151.391 -99.200 -91.000 TYR 4 0.840 -78.104 65.183 150.691 -99.200 -91.000 TYR 11 0.840 -80.731 69.294 133.836 -99.200 -91.000 TYR 36 0.840 -70.171 69.452 112.100 -99.200 -91.000 HIS 45 0.900 -69.954 58.631 123.666 -99.200 -91.000 HIS 55 0.900 -79.729 57.894 135.655 -99.200 -91.000 TYR 92 0.840 -55.164 68.312 137.557 -99.200 -91.000 HIS 106 0.900 -76.060 71.296 134.712 -99.200 -91.000 TRP 112 1.040 -54.230 65.201 141.244 -99.200 -91.000 TRP6 112 1.020 -52.714 63.915 142.506 -99.200 -91.000 HIS 126 0.900 -69.201 82.687 142.967 -99.200 -91.000 TYR 127 0.840 -69.461 79.895 139.468 -99.200 -91.000 HIS 135 0.900 -57.033 57.556 148.077 -99.200 -91.000 TYR 142 0.840 -52.166 53.381 149.650 -99.200 -91.000 TYR 154 0.840 -63.440 62.010 157.591 -99.200 -91.000 PHE 178 1.000 -57.254 58.039 138.791 -99.200 -91.000 TYR 200 0.840 -69.573 64.165 153.430 -99.200 -91.000 PHE 211 1.000 -60.106 46.925 139.242 -99.200 -91.000 HIS 214 0.900 -53.255 41.468 137.955 -99.200 -91.000 PHE 241 1.000 -73.904 60.365 142.443 -99.200 -91.000 HIS 245 0.900 -64.911 54.092 129.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h23B1 LYS 2 HA -0.18 -0.06 0.18 -0.75 4.32 3.51 3h23B1 LYS 2 HB2 -0.22 -0.02 0.02 -0.04 1.87 1.61 3h23B1 LYS 2 HB3 -0.15 0.04 0.05 -0.04 1.79 1.68 3h23B1 LYS 2 HG2 -0.36 0.05 -0.05 -0.04 1.46 1.05 3h23B1 LYS 2 HG3 -0.89 -0.01 -0.26 -0.04 1.46 0.25 3h23B1 LYS 2 HD2 -0.53 -0.03 -0.10 -0.04 1.69 0.98 3h23B1 LYS 2 HD3 -0.41 0.01 -0.06 -0.04 1.68 1.18 3h23B1 LYS 2 HE2 -0.89 0.03 -0.08 -0.04 2.99 2.01 3h23B1 LYS 2 HE3 -2.86 -0.02 -0.18 -0.04 2.99 -0.11 3h23B1 TRP 3 H -0.01 0.11 0.04 -0.55 7.97 7.56 3h23B1 TRP 3 HA -0.08 0.12 0.79 -0.75 4.62 4.70 3h23B1 TRP 3 HB2 -0.23 -0.08 0.14 -0.04 3.23 3.02 3h23B1 TRP 3 HB3 -0.48 0.03 0.12 -0.04 3.23 2.87 3h23B1 TRP 3 HD1 -0.13 0.06 -0.11 -0.04 7.22 7.00 3h23B1 TRP 3 HE1 -0.07 0.05 -0.02 -0.04 10.20 10.12 3h23B1 TRP 3 HE3 -0.00 -0.05 0.03 -0.04 7.59 7.53 3h23B1 TRP 3 HZ2 0.01 0.02 -0.11 -0.04 7.44 7.32 3h23B1 TRP 3 HZ3 0.10 0.21 -0.09 -0.04 7.13 7.31 3h23B1 TRP 3 HH2 0.05 -0.01 -0.80 -0.04 7.19 6.40 3h23B1 ASP 4 H 0.25 0.16 0.15 -0.55 8.40 8.41 3h23B1 ASP 4 HA 0.10 0.20 0.66 -0.75 4.63 4.84 3h23B1 ASP 4 HB2 0.10 -0.03 0.17 -0.04 2.71 2.90 3h23B1 ASP 4 HB3 0.08 0.07 0.05 -0.04 2.70 2.86 3h23B1 TYR 5 H 0.00 0.25 -0.45 -0.55 8.29 7.55 3h23B1 TYR 5 HA 0.06 0.08 0.56 -0.75 4.56 4.50 3h23B1 TYR 5 HB2 0.05 0.04 0.11 -0.04 3.06 3.23 3h23B1 TYR 5 HB3 0.08 0.07 -0.20 -0.04 2.98 2.89 3h23B1 TYR 5 HD2 0.11 0.07 -0.21 -0.04 7.15 7.08 3h23B1 TYR 5 HE2 0.17 0.11 -0.03 -0.04 6.85 7.06 3h23B1 ASP 6 H 0.15 0.15 0.14 -0.55 8.40 8.29 3h23B1 ASP 6 HA -0.09 0.06 0.87 -0.75 4.63 4.72 3h23B1 ASP 6 HB2 0.06 0.00 -0.08 -0.04 2.71 2.65 3h23B1 ASP 6 HB3 0.01 0.03 -0.22 -0.04 2.70 2.48 3h23B1 LEU 7 H -0.02 0.66 0.29 -0.55 8.37 8.75 3h23B1 LEU 7 HA 0.15 0.17 0.61 -0.75 4.35 4.53 3h23B1 LEU 7 HB2 0.03 0.02 0.17 -0.04 1.64 1.82 3h23B1 LEU 7 HB3 0.08 -0.11 0.17 -0.04 1.64 1.73 3h23B1 LEU 7 HG 0.22 -0.05 -0.05 -0.04 1.64 1.72 3h23B1 LEU 7 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.79 3h23B1 LEU 7 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 3h23B1 ARG 8 H 0.10 0.23 0.22 -0.55 8.46 8.46 3h23B1 ARG 8 HA 0.06 0.05 0.61 -0.75 4.34 4.31 3h23B1 ARG 8 HB2 0.06 0.02 0.22 -0.04 1.90 2.16 3h23B1 ARG 8 HB3 0.05 0.02 0.06 -0.04 1.80 1.88 3h23B1 ARG 8 HG2 0.08 0.08 -0.03 -0.04 1.67 1.76 3h23B1 ARG 8 HG3 0.05 -0.02 0.04 -0.04 1.67 1.70 3h23B1 ARG 8 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.10 3h23B1 ARG 8 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.11 3h23B1 CYS 9 H 0.07 0.74 0.30 -0.55 8.50 9.06 3h23B1 CYS 9 HA 0.11 0.27 0.99 -0.75 4.58 5.20 3h23B1 CYS 9 HB2 0.09 -0.03 0.02 -0.04 2.97 3.00 3h23B1 CYS 9 HB3 0.08 -0.08 0.11 -0.04 2.97 3.04 3h23B1 GLY 10 H 0.07 0.22 -0.15 -0.55 8.43 8.03 3h23B1 GLY 10 HA2 0.05 0.05 0.33 -0.51 4.01 3.94 3h23B1 GLY 10 HA3 0.14 0.02 0.44 -0.51 4.01 4.10 3h23B1 GLU 11 H -0.02 0.16 0.28 -0.55 8.60 8.47 3h23B1 GLU 11 HA -0.17 0.03 0.45 -0.75 4.29 3.85 3h23B1 GLU 11 HB2 -0.76 0.01 0.00 -0.04 2.09 1.30 3h23B1 GLU 11 HB3 -0.22 -0.04 0.11 -0.04 1.99 1.80 3h23B1 GLU 11 HG2 0.01 -0.05 0.15 -0.04 2.34 2.40 3h23B1 GLU 11 HG3 -0.16 0.08 0.19 -0.04 2.34 2.41 3h23B1 TYR 12 H -0.11 0.59 -0.31 -0.55 8.29 7.91 3h23B1 TYR 12 HA -0.04 0.17 0.87 -0.75 4.56 4.80 3h23B1 TYR 12 HB2 -0.15 -0.01 -0.03 -0.04 3.06 2.83 3h23B1 TYR 12 HB3 -0.07 0.01 0.02 -0.04 2.98 2.90 3h23B1 TYR 12 HD2 -0.36 0.06 -0.02 -0.04 7.15 6.79 3h23B1 TYR 12 HE2 -0.14 0.04 -0.14 -0.04 6.85 6.57 3h23B1 THR 13 H 0.10 0.26 0.17 -0.55 8.28 8.26 3h23B1 THR 13 HA 0.05 0.21 0.89 -0.75 4.39 4.79 3h23B1 THR 13 HB 0.03 -0.03 0.03 -0.04 4.32 4.31 3h23B1 THR 13 HG23 0.03 -0.02 -0.24 -0.04 1.22 0.95 3h23B1 LEU 14 H 0.03 0.70 0.20 -0.55 8.37 8.76 3h23B1 LEU 14 HA -0.03 0.18 1.00 -0.75 4.35 4.75 3h23B1 LEU 14 HB2 0.04 -0.04 0.11 -0.04 1.64 1.72 3h23B1 LEU 14 HB3 -0.04 0.03 -0.05 -0.04 1.64 1.55 3h23B1 LEU 14 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 3h23B1 LEU 14 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 3h23B1 LEU 14 HD23 -0.01 0.06 -0.04 -0.04 0.89 0.86 3h23B1 ASN 15 H -0.07 0.23 0.10 -0.55 8.53 8.24 3h23B1 ASN 15 HA -0.07 0.03 0.68 -0.75 4.76 4.65 3h23B1 ASN 15 HB2 -0.04 0.07 0.10 -0.04 2.88 2.96 3h23B1 ASN 15 HB3 -0.08 0.02 0.17 -0.04 2.79 2.86 3h23B1 ASN 15 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.04 3h23B1 ASN 15 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 3h23B1 LEU 16 H -0.15 0.21 0.30 -0.55 8.37 8.19 3h23B1 LEU 16 HA -0.30 0.16 0.59 -0.75 4.35 4.05 3h23B1 LEU 16 HB2 -0.31 0.06 0.20 -0.04 1.64 1.55 3h23B1 LEU 16 HB3 -0.64 0.01 0.16 -0.04 1.64 1.14 3h23B1 LEU 16 HG -0.33 -0.02 0.14 -0.04 1.64 1.39 3h23B1 LEU 16 HD13 -0.98 0.04 0.03 -0.04 0.93 -0.02 3h23B1 LEU 16 HD23 -0.43 -0.01 -0.04 -0.04 0.89 0.37 3h23B1 ASN 17 H -0.03 -0.04 -0.14 -0.55 8.53 7.77 3h23B1 ASN 17 HA 0.07 0.26 0.66 -0.75 4.76 5.01 3h23B1 ASN 17 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 3h23B1 ASN 17 HB3 0.01 0.11 0.08 -0.04 2.79 2.95 3h23B1 ASN 17 HD21 0.08 0.42 0.15 -0.04 7.03 7.64 3h23B1 ASN 17 HD22 0.03 -0.07 0.03 -0.04 7.74 7.69 3h23B1 GLU 18 H -0.06 0.02 -0.18 -0.55 8.60 7.84 3h23B1 GLU 18 HA -0.03 0.31 0.55 -0.75 4.29 4.37 3h23B1 GLU 18 HB2 -0.04 0.01 0.02 -0.04 2.09 2.05 3h23B1 GLU 18 HB3 -0.04 -0.08 0.02 -0.04 1.99 1.85 3h23B1 GLU 18 HG2 -0.10 0.02 0.05 -0.04 2.34 2.27 3h23B1 GLU 18 HG3 -0.09 0.06 -0.20 -0.04 2.34 2.06 3h23B1 LYS 19 H -0.10 0.27 -0.06 -0.55 8.42 7.97 3h23B1 LYS 19 HA -0.04 0.06 0.62 -0.75 4.32 4.20 3h23B1 LYS 19 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 3h23B1 LYS 19 HB3 -0.06 0.07 -0.29 -0.04 1.79 1.47 3h23B1 LYS 19 HG2 -0.21 -0.07 -0.09 -0.04 1.46 1.05 3h23B1 LYS 19 HG3 -0.27 0.14 -0.23 -0.04 1.46 1.06 3h23B1 LYS 19 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.58 3h23B1 LYS 19 HD3 -0.09 -0.03 -0.10 -0.04 1.68 1.42 3h23B1 LYS 19 HE2 -0.43 -0.03 -0.02 -0.04 2.99 2.47 3h23B1 LYS 19 HE3 -0.60 0.02 -0.02 -0.04 2.99 2.36 3h23B1 THR 20 H -0.03 0.08 0.09 -0.55 8.28 7.87 3h23B1 THR 20 HA -0.11 0.26 0.71 -0.75 4.39 4.50 3h23B1 THR 20 HB 0.01 -0.10 0.03 -0.04 4.32 4.22 3h23B1 THR 20 HG23 0.00 -0.00 -0.25 -0.04 1.22 0.94 3h23B1 LEU 21 H -0.21 0.70 0.37 -0.55 8.37 8.68 3h23B1 LEU 21 HA -0.02 0.16 0.73 -0.75 4.35 4.47 3h23B1 LEU 21 HB2 -0.34 -0.03 0.11 -0.04 1.64 1.33 3h23B1 LEU 21 HB3 0.06 -0.06 -0.09 -0.04 1.64 1.52 3h23B1 LEU 21 HG -0.33 0.19 -0.10 -0.04 1.64 1.36 3h23B1 LEU 21 HD13 -0.46 0.00 -0.15 -0.04 0.93 0.28 3h23B1 LEU 21 HD23 -0.40 0.00 -0.04 -0.04 0.89 0.42 3h23B1 ILE 22 H 0.74 0.24 0.19 -0.55 8.25 8.87 3h23B1 ILE 22 HA 0.09 0.14 0.68 -0.75 4.18 4.34 3h23B1 ILE 22 HB -0.16 -0.02 0.27 -0.04 1.89 1.94 3h23B1 ILE 22 HG12 0.14 0.11 0.06 -0.04 1.49 1.76 3h23B1 ILE 22 HG13 -0.03 0.06 -0.01 -0.04 1.21 1.19 3h23B1 ILE 22 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 3h23B1 ILE 22 HD13 0.05 -0.03 -0.28 -0.04 0.88 0.59 3h23B1 MET 23 H 0.07 0.64 0.28 -0.55 8.47 8.91 3h23B1 MET 23 HA 0.01 0.23 0.88 -0.75 4.52 4.88 3h23B1 MET 23 HB2 0.04 0.03 -0.14 -0.04 2.15 2.03 3h23B1 MET 23 HB3 0.02 -0.05 -0.03 -0.04 2.03 1.93 3h23B1 MET 23 HG2 -0.04 -0.06 -0.42 -0.04 2.63 2.08 3h23B1 MET 23 HG3 -0.03 0.05 -0.33 -0.04 2.56 2.21 3h23B1 MET 23 HE3 -0.12 0.01 -0.25 -0.04 2.10 1.71 3h23B1 GLY 24 H -0.06 0.68 0.32 -0.55 8.43 8.83 3h23B1 GLY 24 HA2 -0.06 0.14 0.62 -0.51 4.01 4.19 3h23B1 GLY 24 HA3 -0.09 0.03 0.32 -0.51 4.01 3.75 3h23B1 ILE 25 H -0.09 0.39 0.26 -0.55 8.25 8.26 3h23B1 ILE 25 HA -0.07 0.06 0.56 -0.75 4.18 3.98 3h23B1 ILE 25 HB -0.30 -0.06 0.04 -0.04 1.89 1.53 3h23B1 ILE 25 HG12 -0.14 0.01 -0.21 -0.04 1.49 1.10 3h23B1 ILE 25 HG13 -0.20 0.12 -0.19 -0.04 1.21 0.89 3h23B1 ILE 25 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.60 3h23B1 ILE 25 HD13 -0.58 -0.02 -0.29 -0.04 0.88 -0.05 3h23B1 LEU 26 H -0.02 0.65 0.31 -0.55 8.37 8.76 3h23B1 LEU 26 HA 0.10 0.03 0.64 -0.75 4.35 4.37 3h23B1 LEU 26 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 3h23B1 LEU 26 HB3 0.02 -0.10 0.11 -0.04 1.64 1.63 3h23B1 LEU 26 HG 0.09 0.06 -0.07 -0.04 1.64 1.68 3h23B1 LEU 26 HD13 -0.03 0.05 0.02 -0.04 0.93 0.93 3h23B1 LEU 26 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 3h23B1 ASN 27 H 0.51 0.15 0.18 -0.55 8.53 8.82 3h23B1 ASN 27 HA 0.07 0.04 0.71 -0.75 4.76 4.83 3h23B1 ASN 27 HB2 -0.09 0.03 0.19 -0.04 2.88 2.97 3h23B1 ASN 27 HB3 -0.05 -0.05 0.00 -0.04 2.79 2.65 3h23B1 ASN 27 HD21 -0.23 -0.01 0.03 -0.04 7.03 6.78 3h23B1 ASN 27 HD22 -0.29 0.01 0.03 -0.04 7.74 7.46 3h23B1 VAL 28 H 0.04 0.17 0.10 -0.55 8.24 8.00 3h23B1 VAL 28 HA 0.02 0.19 0.66 -0.75 4.13 4.24 3h23B1 VAL 28 HB 0.03 -0.06 0.14 -0.04 2.12 2.19 3h23B1 VAL 28 HG13 0.01 0.00 0.08 -0.04 0.97 1.03 3h23B1 VAL 28 HG23 0.02 0.17 -0.05 -0.04 0.95 1.05 3h23B1 THR 29 H -0.00 0.19 -0.41 -0.55 8.28 7.51 3h23B1 THR 29 HA 0.00 0.10 0.37 -0.75 4.39 4.10 3h23B1 THR 29 HB -0.02 0.00 0.12 -0.04 4.32 4.38 3h23B1 THR 29 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 3h23B1 PRO 30 HA 0.00 -0.03 0.42 -0.51 4.44 4.33 3h23B1 PRO 30 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 3h23B1 PRO 30 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 3h23B1 PRO 30 HG2 0.01 -0.02 0.13 -0.04 2.03 2.11 3h23B1 PRO 30 HG3 0.01 0.04 0.14 -0.04 2.03 2.17 3h23B1 PRO 30 HD2 0.00 -0.03 0.24 -0.04 3.68 3.85 3h23B1 PRO 30 HD3 0.01 0.94 0.66 -0.04 3.65 5.22 3h23B1 ASP 31 H 0.00 0.09 0.16 -0.55 8.40 8.10 3h23B1 ASP 31 HA 0.01 0.13 1.12 -0.75 4.63 5.13 3h23B1 SER 34 HA 0.01 0.01 0.19 -0.75 4.49 3.95 3h23B1 SER 34 HB2 0.01 0.04 0.11 -0.04 3.95 4.06 3h23B1 SER 34 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 3h23B1 ASP 35 H 0.01 0.12 0.00 -0.55 8.40 7.98 3h23B1 ASP 35 HA 0.00 0.11 0.74 -0.75 4.63 4.73 3h23B1 ASP 35 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 3h23B1 ASP 35 HB3 0.00 0.09 -0.13 -0.04 2.70 2.62 3h23B1 GLY 36 H 0.00 0.16 0.09 -0.55 8.43 8.13 3h23B1 GLY 36 HA2 -0.00 0.13 0.22 -0.51 4.01 3.85 3h23B1 GLY 36 HA3 0.00 0.18 0.63 -0.51 4.01 4.31 3h23B1 GLY 37 H 0.00 0.24 0.11 -0.55 8.43 8.24 3h23B1 GLY 37 HA2 0.00 0.04 -0.05 -0.51 4.01 3.49 3h23B1 GLY 37 HA3 0.01 0.04 0.37 -0.51 4.01 3.91 3h23B1 SER 38 H 0.01 0.48 0.47 -0.55 8.46 8.87 3h23B1 SER 38 HA 0.06 0.16 0.66 -0.75 4.49 4.61 3h23B1 SER 38 HB2 0.06 -0.09 0.15 -0.04 3.95 4.03 3h23B1 SER 38 HB3 0.03 0.11 0.11 -0.04 3.93 4.14 3h23B1 TYR 39 H 0.19 0.20 0.17 -0.55 8.29 8.29 3h23B1 TYR 39 HA 0.01 0.15 0.27 -0.75 4.56 4.23 3h23B1 TYR 39 HB2 0.00 0.07 0.11 -0.04 3.06 3.20 3h23B1 TYR 39 HB3 0.00 -0.00 0.11 -0.04 2.98 3.05 3h23B1 TYR 39 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 3h23B1 TYR 39 HE2 0.01 0.04 -0.03 -0.04 6.85 6.82 3h23B1 ASN 40 H 0.10 0.09 -0.14 -0.55 8.53 8.04 3h23B1 ASN 40 HA -0.07 0.14 0.33 -0.75 4.76 4.41 3h23B1 ASN 40 HB2 0.06 -0.00 0.06 -0.04 2.88 2.96 3h23B1 ASN 40 HB3 0.02 0.08 -0.02 -0.04 2.79 2.83 3h23B1 ASN 40 HD21 0.09 0.03 0.00 -0.04 7.03 7.11 3h23B1 ASN 40 HD22 0.08 0.03 0.01 -0.04 7.74 7.81 3h23B1 GLU 41 H -0.03 0.08 -0.20 -0.55 8.60 7.91 3h23B1 GLU 41 HA -0.04 0.19 0.60 -0.75 4.29 4.28 3h23B1 GLU 41 HB2 -0.02 0.05 -0.13 -0.04 2.09 1.95 3h23B1 GLU 41 HB3 -0.02 0.19 -0.01 -0.04 1.99 2.12 3h23B1 GLU 41 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 3h23B1 GLU 41 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 3h23B1 VAL 42 H -0.10 0.42 -0.17 -0.55 8.24 7.84 3h23B1 VAL 42 HA -0.06 0.09 0.34 -0.75 4.13 3.75 3h23B1 VAL 42 HB -0.08 0.08 -0.04 -0.04 2.12 2.03 3h23B1 VAL 42 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 3h23B1 VAL 42 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 3h23B1 ASP 43 H -0.36 0.46 -0.23 -0.55 8.40 7.72 3h23B1 ASP 43 HA -0.26 0.06 0.43 -0.75 4.63 4.10 3h23B1 ASP 43 HB2 -1.45 0.05 0.14 -0.04 2.71 1.40 3h23B1 ASP 43 HB3 -0.63 0.02 0.11 -0.04 2.70 2.16 3h23B1 ALA 44 H -0.15 0.36 -0.28 -0.55 8.40 7.78 3h23B1 ALA 44 HA -0.05 0.00 0.46 -0.75 4.34 4.00 3h23B1 ALA 44 HB3 -0.04 0.06 0.14 -0.04 1.41 1.53 3h23B1 ALA 45 H -0.04 0.50 -0.16 -0.55 8.40 8.15 3h23B1 ALA 45 HA 0.06 0.00 0.47 -0.75 4.34 4.12 3h23B1 ALA 45 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 3h23B1 VAL 46 H -0.04 0.51 -0.20 -0.55 8.24 7.96 3h23B1 VAL 46 HA -0.02 0.04 0.48 -0.75 4.13 3.88 3h23B1 VAL 46 HB -0.05 0.07 0.16 -0.04 2.12 2.25 3h23B1 VAL 46 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 3h23B1 VAL 46 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.85 3h23B1 ARG 47 H -0.02 0.59 -0.02 -0.55 8.46 8.45 3h23B1 ARG 47 HA 0.01 0.03 0.49 -0.75 4.34 4.11 3h23B1 ARG 47 HB2 0.00 0.12 0.15 -0.04 1.90 2.14 3h23B1 ARG 47 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 3h23B1 ARG 47 HG2 0.01 -0.02 0.05 -0.04 1.67 1.66 3h23B1 ARG 47 HG3 -0.01 0.07 0.07 -0.04 1.67 1.76 3h23B1 ARG 47 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 3h23B1 ARG 47 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3h23B1 HIS 48 H 0.09 0.40 -0.39 -0.55 8.41 7.98 3h23B1 HIS 48 HA -0.01 0.02 0.64 -0.75 4.63 4.52 3h23B1 HIS 48 HB2 -0.01 0.06 0.15 -0.04 3.26 3.42 3h23B1 HIS 48 HB3 -0.02 0.10 0.23 -0.04 3.20 3.47 3h23B1 HIS 48 HD2 -0.00 -0.01 0.16 -0.04 6.97 7.07 3h23B1 HIS 48 HE1 0.03 0.21 0.14 -0.04 7.75 8.09 3h23B1 ALA 49 H -0.02 0.64 0.00 -0.55 8.40 8.47 3h23B1 ALA 49 HA -0.20 -0.05 0.42 -0.75 4.34 3.76 3h23B1 ALA 49 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 3h23B1 LYS 50 H -0.02 0.62 -0.16 -0.55 8.42 8.30 3h23B1 LYS 50 HA -0.03 0.06 0.61 -0.75 4.32 4.20 3h23B1 LYS 50 HB2 -0.00 0.04 0.14 -0.04 1.87 2.00 3h23B1 LYS 50 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.63 3h23B1 LYS 50 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3h23B1 LYS 50 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 3h23B1 LYS 50 HD2 0.00 -0.06 -0.09 -0.04 1.69 1.50 3h23B1 LYS 50 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3h23B1 LYS 50 HE2 0.00 0.17 -0.03 -0.04 2.99 3.09 3h23B1 LYS 50 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.80 3h23B1 GLU 51 H 0.00 0.60 -0.09 -0.55 8.60 8.57 3h23B1 GLU 51 HA 0.00 0.02 0.59 -0.75 4.29 4.15 3h23B1 GLU 51 HB2 0.07 0.17 0.24 -0.04 2.09 2.53 3h23B1 GLU 51 HB3 0.07 0.10 0.21 -0.04 1.99 2.33 3h23B1 GLU 51 HG2 0.05 -0.09 -0.06 -0.04 2.34 2.20 3h23B1 GLU 51 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 3h23B1 MET 52 H -0.13 0.57 -0.14 -0.55 8.47 8.22 3h23B1 MET 52 HA -0.07 -0.09 0.23 -0.75 4.52 3.83 3h23B1 MET 52 HB2 -0.20 0.15 0.12 -0.04 2.15 2.18 3h23B1 MET 52 HB3 -0.14 -0.08 -0.01 -0.04 2.03 1.76 3h23B1 MET 52 HG2 -0.12 -0.14 0.03 -0.04 2.63 2.36 3h23B1 MET 52 HG3 -0.50 0.22 0.07 -0.04 2.56 2.31 3h23B1 MET 52 HE3 -0.40 0.02 -0.35 -0.04 2.10 1.34 3h23B1 ARG 53 H -0.09 0.58 -0.12 -0.55 8.46 8.28 3h23B1 ARG 53 HA -0.09 0.09 0.56 -0.75 4.34 4.15 3h23B1 ARG 53 HB2 -0.07 0.02 0.08 -0.04 1.90 1.88 3h23B1 ARG 53 HB3 -0.05 0.07 0.20 -0.04 1.80 1.97 3h23B1 ARG 53 HG2 -0.04 0.01 -0.10 -0.04 1.67 1.50 3h23B1 ARG 53 HG3 -0.04 -0.02 -0.06 -0.04 1.67 1.50 3h23B1 ARG 53 HD2 -0.02 0.04 -0.13 -0.04 3.22 3.06 3h23B1 ARG 53 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.02 3h23B1 ASP 54 H -0.04 0.58 -0.08 -0.55 8.40 8.31 3h23B1 ASP 54 HA -0.02 0.06 0.53 -0.75 4.63 4.44 3h23B1 ASP 54 HB2 -0.01 0.09 0.18 -0.04 2.71 2.92 3h23B1 ASP 54 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.66 3h23B1 GLU 55 H -0.05 0.25 -0.49 -0.55 8.60 7.77 3h23B1 GLU 55 HA -0.02 0.13 0.62 -0.75 4.29 4.25 3h23B1 GLU 55 HB2 -0.04 0.04 -0.00 -0.04 2.09 2.06 3h23B1 GLU 55 HB3 -0.02 -0.21 0.01 -0.04 1.99 1.73 3h23B1 GLU 55 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 3h23B1 GLU 55 HG3 -0.01 0.22 -0.04 -0.04 2.34 2.47 3h23B1 GLY 56 H -0.08 0.30 -0.18 -0.55 8.43 7.92 3h23B1 GLY 56 HA2 -0.12 0.09 0.17 -0.51 4.01 3.64 3h23B1 GLY 56 HA3 -0.10 0.11 0.75 -0.51 4.01 4.25 3h23B1 ALA 57 H -0.15 0.46 0.23 -0.55 8.40 8.39 3h23B1 ALA 57 HA -0.26 0.03 0.62 -0.75 4.34 3.97 3h23B1 ALA 57 HB3 -0.13 -0.03 -0.08 -0.04 1.41 1.13 3h23B1 HIS 58 H -0.18 0.53 0.41 -0.55 8.41 8.63 3h23B1 HIS 58 HA -0.06 0.25 0.90 -0.75 4.63 4.96 3h23B1 HIS 58 HB2 -0.01 -0.07 -0.02 -0.04 3.26 3.13 3h23B1 HIS 58 HB3 -0.04 0.02 0.11 -0.04 3.20 3.25 3h23B1 HIS 58 HD2 -0.03 0.04 -0.04 -0.04 6.97 6.89 3h23B1 HIS 58 HE1 -0.03 0.07 0.10 -0.04 7.75 7.85 3h23B1 ILE 59 H -0.03 0.25 0.25 -0.55 8.25 8.17 3h23B1 ILE 59 HA -0.06 0.37 0.70 -0.75 4.18 4.43 3h23B1 ILE 59 HB 0.02 -0.16 -0.07 -0.04 1.89 1.63 3h23B1 ILE 59 HG12 0.03 0.07 -0.19 -0.04 1.49 1.35 3h23B1 ILE 59 HG13 0.09 0.00 -0.77 -0.04 1.21 0.49 3h23B1 ILE 59 HG23 -0.03 -0.00 -0.31 -0.04 0.93 0.55 3h23B1 ILE 59 HD13 0.19 -0.02 -0.29 -0.04 0.88 0.71 3h23B1 ILE 60 H -0.06 0.75 0.23 -0.55 8.25 8.62 3h23B1 ILE 60 HA -0.07 0.16 0.89 -0.75 4.18 4.40 3h23B1 ILE 60 HB -0.05 0.05 0.09 -0.04 1.89 1.93 3h23B1 ILE 60 HG12 -0.09 -0.00 -0.30 -0.04 1.49 1.06 3h23B1 ILE 60 HG13 -0.08 0.05 -0.11 -0.04 1.21 1.04 3h23B1 ILE 60 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 3h23B1 ILE 60 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.64 3h23B1 ASP 61 H -0.05 0.73 0.20 -0.55 8.40 8.73 3h23B1 ASP 61 HA -0.03 0.23 0.87 -0.75 4.63 4.95 3h23B1 ASP 61 HB2 -0.04 -0.00 -0.14 -0.04 2.71 2.48 3h23B1 ASP 61 HB3 -0.04 -0.07 -0.01 -0.04 2.70 2.53 3h23B1 ILE 62 H -0.02 0.58 0.25 -0.55 8.25 8.51 3h23B1 ILE 62 HA -0.00 0.11 0.82 -0.75 4.18 4.36 3h23B1 ILE 62 HB -0.02 0.01 0.12 -0.04 1.89 1.96 3h23B1 ILE 62 HG12 -0.02 0.01 -0.39 -0.04 1.49 1.05 3h23B1 ILE 62 HG13 -0.02 0.10 -0.28 -0.04 1.21 0.98 3h23B1 ILE 62 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3h23B1 ILE 62 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.65 3h23B1 GLY 63 H 0.01 0.31 0.18 -0.55 8.43 8.38 3h23B1 GLY 63 HA2 -0.00 0.24 1.00 -0.51 4.01 4.73 3h23B1 GLY 63 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 3h23B1 GLY 64 H -0.00 0.21 0.16 -0.55 8.43 8.26 3h23B1 GLY 64 HA2 0.00 0.18 0.46 -0.51 4.01 4.14 3h23B1 GLY 64 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 3h23B1 GLU 65 H 0.03 0.02 -0.25 -0.55 8.60 7.85 3h23B1 GLU 65 HA 0.05 0.01 0.14 -0.75 4.29 3.75 3h23B1 VAL 74 HA 0.01 -0.11 0.23 -0.75 4.13 3.50 3h23B1 VAL 74 HB 0.01 0.00 -2.25 -0.04 2.12 -0.15 3h23B1 VAL 74 HG13 -0.01 -0.03 -0.45 -0.04 0.97 0.44 3h23B1 VAL 74 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 3h23B1 SER 75 H -0.00 0.04 0.08 -0.55 8.46 8.03 3h23B1 SER 75 HA -0.01 0.24 0.70 -0.75 4.49 4.66 3h23B1 SER 75 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.07 3h23B1 SER 75 HB3 -0.00 0.14 0.11 -0.04 3.93 4.14 3h23B1 VAL 76 H -0.03 0.21 0.16 -0.55 8.24 8.03 3h23B1 VAL 76 HA -0.05 0.07 0.46 -0.75 4.13 3.86 3h23B1 VAL 76 HB -0.02 0.03 0.11 -0.04 2.12 2.20 3h23B1 VAL 76 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 3h23B1 VAL 76 HG23 -0.04 0.01 0.09 -0.04 0.95 0.96 3h23B1 GLU 77 H -0.02 0.09 -0.18 -0.55 8.60 7.95 3h23B1 GLU 77 HA -0.01 0.12 0.44 -0.75 4.29 4.08 3h23B1 GLU 77 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 3h23B1 GLU 77 HB3 -0.01 0.10 -0.08 -0.04 1.99 1.96 3h23B1 GLU 77 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 3h23B1 GLU 77 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 3h23B1 GLU 78 H -0.01 0.06 -0.15 -0.55 8.60 7.95 3h23B1 GLU 78 HA -0.01 0.13 0.39 -0.75 4.29 4.05 3h23B1 GLU 78 HB2 -0.01 0.06 -0.07 -0.04 2.09 2.04 3h23B1 GLU 78 HB3 -0.00 0.09 0.06 -0.04 1.99 2.09 3h23B1 GLU 78 HG2 -0.00 0.09 0.01 -0.04 2.34 2.40 3h23B1 GLU 78 HG3 -0.01 -0.18 0.07 -0.04 2.34 2.19 3h23B1 GLU 79 H -0.02 0.38 -0.32 -0.55 8.60 8.09 3h23B1 GLU 79 HA -0.02 0.16 0.59 -0.75 4.29 4.27 3h23B1 GLU 79 HB2 -0.04 0.14 -0.10 -0.04 2.09 2.05 3h23B1 GLU 79 HB3 -0.05 -0.03 -0.00 -0.04 1.99 1.87 3h23B1 GLU 79 HG2 -0.05 -0.04 -0.07 -0.04 2.34 2.14 3h23B1 GLU 79 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.27 3h23B1 ILE 80 H -0.03 0.44 -0.12 -0.55 8.25 7.99 3h23B1 ILE 80 HA -0.03 0.03 0.52 -0.75 4.18 3.94 3h23B1 ILE 80 HB -0.02 0.10 0.21 -0.04 1.89 2.15 3h23B1 ILE 80 HG12 -0.03 0.00 0.05 -0.04 1.49 1.47 3h23B1 ILE 80 HG13 -0.04 -0.07 0.05 -0.04 1.21 1.12 3h23B1 ILE 80 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 3h23B1 ILE 80 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 3h23B1 LYS 81 H -0.01 0.52 0.00 -0.55 8.42 8.38 3h23B1 LYS 81 HA -0.01 0.02 0.36 -0.75 4.32 3.94 3h23B1 LYS 81 HB2 -0.01 0.13 0.17 -0.04 1.87 2.13 3h23B1 LYS 81 HB3 -0.01 0.07 0.02 -0.04 1.79 1.84 3h23B1 LYS 81 HG2 -0.00 0.20 0.11 -0.04 1.46 1.73 3h23B1 LYS 81 HG3 -0.00 -0.06 0.13 -0.04 1.46 1.48 3h23B1 LYS 81 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 3h23B1 LYS 81 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 3h23B1 LYS 81 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3h23B1 LYS 81 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 3h23B1 ARG 82 H -0.01 0.17 -0.70 -0.55 8.46 7.37 3h23B1 ARG 82 HA -0.00 -0.08 0.55 -0.75 4.34 4.05 3h23B1 ARG 82 HB2 -0.00 0.06 0.08 -0.04 1.90 1.99 3h23B1 ARG 82 HB3 -0.01 0.08 0.14 -0.04 1.80 1.97 3h23B1 ARG 82 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.54 3h23B1 ARG 82 HG3 -0.00 -0.11 0.06 -0.04 1.67 1.58 3h23B1 ARG 82 HD2 0.00 0.07 0.06 -0.04 3.22 3.32 3h23B1 ARG 82 HD3 0.00 0.05 0.05 -0.04 3.22 3.28 3h23B1 VAL 83 H -0.02 0.36 -0.10 -0.55 8.24 7.94 3h23B1 VAL 83 HA -0.01 0.13 0.67 -0.75 4.13 4.16 3h23B1 VAL 83 HB -0.02 0.07 0.05 -0.04 2.12 2.18 3h23B1 VAL 83 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 3h23B1 VAL 83 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 3h23B1 VAL 84 H -0.02 0.60 0.15 -0.55 8.24 8.42 3h23B1 VAL 84 HA -0.03 0.03 0.46 -0.75 4.13 3.84 3h23B1 VAL 84 HB -0.02 0.16 0.08 -0.04 2.12 2.30 3h23B1 VAL 84 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 3h23B1 VAL 84 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 3h23B1 PRO 85 HA -0.01 0.10 0.54 -0.51 4.44 4.56 3h23B1 PRO 85 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.20 3h23B1 PRO 85 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 3h23B1 PRO 85 HG2 -0.00 0.07 0.18 -0.04 2.03 2.23 3h23B1 PRO 85 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 3h23B1 PRO 85 HD2 -0.01 0.05 -0.49 -0.04 3.68 3.18 3h23B1 PRO 85 HD3 -0.01 0.10 0.02 -0.04 3.65 3.72 3h23B1 MET 86 H -0.01 0.24 -0.43 -0.55 8.47 7.72 3h23B1 MET 86 HA -0.02 0.03 0.47 -0.75 4.52 4.25 3h23B1 MET 86 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 3h23B1 MET 86 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.91 3h23B1 MET 86 HG2 -0.01 -0.13 -0.06 -0.04 2.63 2.38 3h23B1 MET 86 HG3 -0.01 0.22 0.14 -0.04 2.56 2.87 3h23B1 MET 86 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.96 3h23B1 ILE 87 H -0.02 0.47 -0.05 -0.55 8.25 8.11 3h23B1 ILE 87 HA -0.02 0.00 0.41 -0.75 4.18 3.82 3h23B1 ILE 87 HB -0.03 0.05 0.12 -0.04 1.89 1.99 3h23B1 ILE 87 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.34 3h23B1 ILE 87 HG13 -0.03 0.09 0.04 -0.04 1.21 1.27 3h23B1 ILE 87 HG23 -0.05 0.07 -0.29 -0.04 0.93 0.62 3h23B1 ILE 87 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 3h23B1 GLN 88 H -0.02 0.50 -0.15 -0.55 8.47 8.25 3h23B1 GLN 88 HA -0.01 0.24 0.26 -0.75 4.36 4.10 3h23B1 GLN 88 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.19 3h23B1 GLN 88 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.93 3h23B1 GLN 88 HG2 -0.01 0.11 0.11 -0.04 2.40 2.56 3h23B1 GLN 88 HG3 -0.02 0.06 0.13 -0.04 2.39 2.53 3h23B1 GLN 88 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.80 3h23B1 GLN 88 HE22 -0.01 0.06 -0.01 -0.04 7.69 7.69 3h23B1 ALA 89 H -0.01 0.43 -0.17 -0.55 8.40 8.11 3h23B1 ALA 89 HA 0.01 0.05 0.56 -0.75 4.34 4.20 3h23B1 ALA 89 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 3h23B1 VAL 90 H -0.01 0.65 -0.02 -0.55 8.24 8.31 3h23B1 VAL 90 HA -0.01 -0.05 0.47 -0.75 4.13 3.79 3h23B1 VAL 90 HB -0.01 0.12 0.14 -0.04 2.12 2.33 3h23B1 VAL 90 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 3h23B1 VAL 90 HG23 -0.02 -0.03 -0.05 -0.04 0.95 0.81 3h23B1 SER 91 H 0.01 0.85 -0.02 -0.55 8.46 8.76 3h23B1 SER 91 HA 0.07 0.10 0.33 -0.75 4.49 4.23 3h23B1 SER 91 HB2 0.10 -0.01 0.10 -0.04 3.95 4.10 3h23B1 SER 91 HB3 0.04 -0.11 0.06 -0.04 3.93 3.87 3h23B1 LYS 92 H 0.02 0.33 -0.36 -0.55 8.42 7.87 3h23B1 LYS 92 HA 0.04 0.06 0.61 -0.75 4.32 4.27 3h23B1 LYS 92 HB2 0.02 -0.07 0.12 -0.04 1.87 1.90 3h23B1 LYS 92 HB3 0.02 0.23 0.22 -0.04 1.79 2.23 3h23B1 LYS 92 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.33 3h23B1 LYS 92 HG3 0.02 0.03 -0.38 -0.04 1.46 1.09 3h23B1 LYS 92 HD2 0.02 0.02 0.11 -0.04 1.69 1.80 3h23B1 LYS 92 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 3h23B1 LYS 92 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 3h23B1 LYS 92 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3h23B1 GLU 93 H 0.02 0.38 -0.24 -0.55 8.60 8.21 3h23B1 GLU 93 HA 0.02 0.14 0.85 -0.75 4.29 4.56 3h23B1 GLU 93 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 3h23B1 GLU 93 HB3 0.01 -0.12 0.06 -0.04 1.99 1.90 3h23B1 GLU 93 HG2 0.02 -0.05 -0.24 -0.04 2.34 2.03 3h23B1 GLU 93 HG3 0.01 0.61 0.12 -0.04 2.34 3.04 3h23B1 VAL 94 H 0.02 0.84 0.17 -0.55 8.24 8.72 3h23B1 VAL 94 HA -0.00 0.08 0.84 -0.75 4.13 4.30 3h23B1 VAL 94 HB -0.02 0.04 0.08 -0.04 2.12 2.18 3h23B1 VAL 94 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.63 3h23B1 VAL 94 HG23 -0.02 -0.04 -0.22 -0.04 0.95 0.62 3h23B1 LYS 95 H 0.01 0.12 -0.03 -0.55 8.42 7.96 3h23B1 LYS 95 HA 0.12 0.25 0.58 -0.75 4.32 4.52 3h23B1 LYS 95 HB2 0.06 -0.05 0.13 -0.04 1.87 1.98 3h23B1 LYS 95 HB3 0.19 0.00 0.11 -0.04 1.79 2.06 3h23B1 LYS 95 HG2 0.07 0.03 -0.23 -0.04 1.46 1.29 3h23B1 LYS 95 HG3 0.07 -0.05 -0.03 -0.04 1.46 1.40 3h23B1 LYS 95 HD2 0.20 0.10 -0.05 -0.04 1.69 1.90 3h23B1 LYS 95 HD3 0.08 0.01 -0.05 -0.04 1.68 1.68 3h23B1 LYS 95 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 3h23B1 LYS 95 HE3 0.14 -0.02 -0.01 -0.04 2.99 3.06 3h23B1 LEU 96 H -0.16 0.57 -0.01 -0.55 8.37 8.23 3h23B1 LEU 96 HA -0.52 0.17 0.70 -0.75 4.35 3.95 3h23B1 LEU 96 HB2 -0.15 -0.07 -0.22 -0.04 1.64 1.16 3h23B1 LEU 96 HB3 -0.19 0.07 -0.22 -0.04 1.64 1.27 3h23B1 LEU 96 HG -0.10 -0.12 -0.45 -0.04 1.64 0.93 3h23B1 LEU 96 HD13 -0.10 -0.05 -0.32 -0.04 0.93 0.42 3h23B1 LEU 96 HD23 -0.10 0.07 0.03 -0.04 0.89 0.84 3h23B1 PRO 97 HA -0.44 0.17 0.81 -0.51 4.44 4.47 3h23B1 PRO 97 HB2 -0.09 -0.07 -0.08 -0.04 2.28 2.00 3h23B1 PRO 97 HB3 -0.27 0.08 0.10 -0.04 2.02 1.89 3h23B1 PRO 97 HG2 -0.12 0.02 0.03 -0.04 2.03 1.91 3h23B1 PRO 97 HG3 -0.28 0.03 0.02 -0.04 2.03 1.76 3h23B1 PRO 97 HD2 -0.24 0.50 0.36 -0.04 3.68 4.26 3h23B1 PRO 97 HD3 -0.64 0.12 0.18 -0.04 3.65 3.27 3h23B1 ILE 98 H 0.50 0.18 0.27 -0.55 8.25 8.65 3h23B1 ILE 98 HA 0.01 0.31 0.96 -0.75 4.18 4.71 3h23B1 ILE 98 HB 0.09 -0.01 0.20 -0.04 1.89 2.13 3h23B1 ILE 98 HG12 0.01 -0.06 -0.07 -0.04 1.49 1.32 3h23B1 ILE 98 HG13 0.04 0.09 -0.34 -0.04 1.21 0.97 3h23B1 ILE 98 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3h23B1 ILE 98 HD13 0.06 0.03 -0.07 -0.04 0.88 0.86 3h23B1 SER 99 H -0.01 0.47 0.20 -0.55 8.46 8.57 3h23B1 SER 99 HA -0.01 0.24 1.02 -0.75 4.49 4.99 3h23B1 SER 99 HB2 -0.05 -0.00 -0.26 -0.04 3.95 3.60 3h23B1 SER 99 HB3 -0.05 0.02 -0.13 -0.04 3.93 3.73 3h23B1 ILE 100 H -0.03 0.76 0.27 -0.55 8.25 8.70 3h23B1 ILE 100 HA -0.03 0.25 1.01 -0.75 4.18 4.66 3h23B1 ILE 100 HB -0.05 0.04 -0.01 -0.04 1.89 1.84 3h23B1 ILE 100 HG12 -0.05 -0.06 -0.23 -0.04 1.49 1.11 3h23B1 ILE 100 HG13 -0.03 -0.06 -0.68 -0.04 1.21 0.39 3h23B1 ILE 100 HG23 -0.05 0.03 0.07 -0.04 0.93 0.94 3h23B1 ILE 100 HD13 -0.03 0.05 -0.05 -0.04 0.88 0.81 3h23B1 ASP 101 H -0.02 0.65 0.21 -0.55 8.40 8.69 3h23B1 ASP 101 HA -0.01 0.29 0.71 -0.75 4.63 4.87 3h23B1 ASP 101 HB2 -0.01 0.00 -0.08 -0.04 2.71 2.58 3h23B1 ASP 101 HB3 -0.00 0.09 0.01 -0.04 2.70 2.75 3h23B1 THR 102 H 0.01 0.59 0.29 -0.55 8.28 8.62 3h23B1 THR 102 HA -0.06 0.04 0.51 -0.75 4.39 4.13 3h23B1 THR 102 HB -0.05 0.19 -0.31 -0.04 4.32 4.11 3h23B1 THR 102 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 3h23B1 TYR 103 H -0.35 0.20 0.14 -0.55 8.29 7.74 3h23B1 TYR 103 HA 0.05 0.22 0.81 -0.75 4.56 4.89 3h23B1 TYR 103 HB2 0.18 -0.07 0.17 -0.04 3.06 3.29 3h23B1 TYR 103 HB3 0.20 -0.12 0.06 -0.04 2.98 3.08 3h23B1 TYR 103 HD2 0.09 -0.06 -0.12 -0.04 7.15 7.02 3h23B1 TYR 103 HE2 0.07 0.07 -0.05 -0.04 6.85 6.89 3h23B1 LYS 104 H -0.19 0.11 0.01 -0.55 8.42 7.79 3h23B1 LYS 104 HA -0.02 0.18 0.78 -0.75 4.32 4.51 3h23B1 LYS 104 HB2 -0.14 -0.10 0.12 -0.04 1.87 1.71 3h23B1 LYS 104 HB3 -0.09 0.03 0.09 -0.04 1.79 1.78 3h23B1 LYS 104 HG2 -0.45 0.08 -0.12 -0.04 1.46 0.93 3h23B1 LYS 104 HG3 -0.55 -0.07 0.06 -0.04 1.46 0.86 3h23B1 LYS 104 HD2 -0.20 0.06 -0.03 -0.04 1.69 1.47 3h23B1 LYS 104 HD3 -0.12 -0.07 0.01 -0.04 1.68 1.46 3h23B1 LYS 104 HE2 -0.06 0.00 0.01 -0.04 2.99 2.90 3h23B1 LYS 104 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 3h23B1 ALA 105 H 0.00 0.22 0.14 -0.55 8.40 8.22 3h23B1 ALA 105 HA 0.01 0.12 0.31 -0.75 4.34 4.03 3h23B1 ALA 105 HB3 0.01 0.02 -0.08 -0.04 1.41 1.33 3h23B1 GLU 106 H -0.02 0.04 -0.16 -0.55 8.60 7.91 3h23B1 GLU 106 HA -0.01 0.17 0.46 -0.75 4.29 4.16 3h23B1 GLU 106 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 3h23B1 GLU 106 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 3h23B1 GLU 106 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.27 3h23B1 GLU 106 HG3 -0.02 0.02 -0.14 -0.04 2.34 2.16 3h23B1 VAL 107 H -0.05 -0.00 -0.19 -0.55 8.24 7.44 3h23B1 VAL 107 HA -0.05 0.09 0.50 -0.75 4.13 3.92 3h23B1 VAL 107 HB -0.08 0.02 0.05 -0.04 2.12 2.07 3h23B1 VAL 107 HG13 -0.06 0.02 -0.14 -0.04 0.97 0.76 3h23B1 VAL 107 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.85 3h23B1 ALA 108 H -0.04 0.37 -0.20 -0.55 8.40 7.98 3h23B1 ALA 108 HA -0.06 0.04 0.36 -0.75 4.34 3.93 3h23B1 ALA 108 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.36 3h23B1 LYS 109 H -0.02 0.43 -0.14 -0.55 8.42 8.13 3h23B1 LYS 109 HA -0.14 0.10 0.46 -0.75 4.32 3.99 3h23B1 LYS 109 HB2 0.06 0.00 0.11 -0.04 1.87 2.01 3h23B1 LYS 109 HB3 0.01 0.02 0.16 -0.04 1.79 1.94 3h23B1 LYS 109 HG2 0.05 -0.01 -0.16 -0.04 1.46 1.30 3h23B1 LYS 109 HG3 0.19 0.04 0.01 -0.04 1.46 1.67 3h23B1 LYS 109 HD2 0.10 -0.01 -0.01 -0.04 1.69 1.73 3h23B1 LYS 109 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.59 3h23B1 LYS 109 HE2 0.14 0.05 -0.03 -0.04 2.99 3.12 3h23B1 LYS 109 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3h23B1 GLN 110 H -0.05 0.41 -0.10 -0.55 8.47 8.19 3h23B1 GLN 110 HA -0.05 0.07 0.44 -0.75 4.36 4.06 3h23B1 GLN 110 HB2 -0.04 0.03 0.06 -0.04 2.15 2.16 3h23B1 GLN 110 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.96 3h23B1 GLN 110 HG2 -0.03 0.23 0.16 -0.04 2.40 2.72 3h23B1 GLN 110 HG3 -0.03 -0.11 0.02 -0.04 2.39 2.23 3h23B1 GLN 110 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 3h23B1 GLN 110 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.64 3h23B1 ALA 111 H -0.08 0.52 -0.14 -0.55 8.40 8.16 3h23B1 ALA 111 HA -0.07 -0.00 0.39 -0.75 4.34 3.91 3h23B1 ALA 111 HB3 -0.07 0.02 0.03 -0.04 1.41 1.34 3h23B1 ILE 112 H -0.19 0.42 -0.30 -0.55 8.25 7.63 3h23B1 ILE 112 HA -0.21 0.23 0.49 -0.75 4.18 3.94 3h23B1 ILE 112 HB -0.54 0.07 0.17 -0.04 1.89 1.55 3h23B1 ILE 112 HG12 -0.17 0.17 -0.11 -0.04 1.49 1.34 3h23B1 ILE 112 HG13 -0.17 -0.09 -0.06 -0.04 1.21 0.85 3h23B1 ILE 112 HG23 -0.63 0.02 -0.11 -0.04 0.93 0.17 3h23B1 ILE 112 HD13 -0.17 -0.04 -0.17 -0.04 0.88 0.46 3h23B1 GLU 113 H -0.22 0.39 -0.04 -0.55 8.60 8.19 3h23B1 GLU 113 HA -0.07 0.06 0.47 -0.75 4.29 3.99 3h23B1 GLU 113 HB2 -0.05 0.08 0.10 -0.04 2.09 2.17 3h23B1 GLU 113 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 3h23B1 GLU 113 HG2 -0.15 0.28 0.18 -0.04 2.34 2.61 3h23B1 GLU 113 HG3 -0.02 -0.14 -0.00 -0.04 2.34 2.14 3h23B1 ALA 114 H -0.08 0.47 -0.22 -0.55 8.40 8.03 3h23B1 ALA 114 HA -0.04 0.04 0.55 -0.75 4.34 4.14 3h23B1 ALA 114 HB3 -0.04 -0.04 0.12 -0.04 1.41 1.41 3h23B1 GLY 115 H -0.12 0.22 -0.35 -0.55 8.43 7.63 3h23B1 GLY 115 HA2 -0.14 0.06 0.15 -0.51 4.01 3.57 3h23B1 GLY 115 HA3 -0.08 0.14 0.83 -0.51 4.01 4.39 3h23B1 ALA 116 H -0.14 0.47 0.16 -0.55 8.40 8.35 3h23B1 ALA 116 HA -0.14 0.02 0.67 -0.75 4.34 4.15 3h23B1 ALA 116 HB3 -0.08 -0.05 -0.16 -0.04 1.41 1.08 3h23B1 HIS 117 H 0.08 0.37 0.41 -0.55 8.41 8.72 3h23B1 HIS 117 HA 0.02 0.22 0.79 -0.75 4.63 4.90 3h23B1 HIS 117 HB2 0.04 -0.09 0.07 -0.04 3.26 3.24 3h23B1 HIS 117 HB3 0.07 -0.00 0.09 -0.04 3.20 3.32 3h23B1 HIS 117 HD2 0.11 -0.06 -0.06 -0.04 6.97 6.91 3h23B1 HIS 117 HE1 0.16 0.10 0.15 -0.04 7.75 8.12 3h23B1 ILE 118 H 0.03 0.28 0.24 -0.55 8.25 8.24 3h23B1 ILE 118 HA 0.01 0.40 0.88 -0.75 4.18 4.71 3h23B1 ILE 118 HB -0.02 -0.16 -0.06 -0.04 1.89 1.62 3h23B1 ILE 118 HG12 -0.01 0.08 -0.14 -0.04 1.49 1.37 3h23B1 ILE 118 HG13 0.06 0.04 -0.71 -0.04 1.21 0.56 3h23B1 ILE 118 HG23 -0.09 -0.01 -0.32 -0.04 0.93 0.47 3h23B1 ILE 118 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.52 3h23B1 ILE 119 H -0.03 0.65 0.26 -0.55 8.25 8.59 3h23B1 ILE 119 HA -0.03 0.15 0.96 -0.75 4.18 4.51 3h23B1 ILE 119 HB -0.02 0.05 0.17 -0.04 1.89 2.05 3h23B1 ILE 119 HG12 -0.02 -0.08 -0.05 -0.04 1.49 1.30 3h23B1 ILE 119 HG13 -0.02 0.05 -0.24 -0.04 1.21 0.96 3h23B1 ILE 119 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.69 3h23B1 ILE 119 HD13 0.02 0.03 -0.12 -0.04 0.88 0.76 3h23B1 ASN 120 H -0.03 0.77 0.16 -0.55 8.53 8.88 3h23B1 ASN 120 HA -0.07 0.14 0.85 -0.75 4.76 4.93 3h23B1 ASN 120 HB2 -0.06 0.03 -0.27 -0.04 2.88 2.53 3h23B1 ASN 120 HB3 -0.04 -0.03 -0.18 -0.04 2.79 2.50 3h23B1 ASN 120 HD21 -0.05 -0.00 -0.19 -0.04 7.03 6.75 3h23B1 ASN 120 HD22 -0.04 -0.02 -0.19 -0.04 7.74 7.45 3h23B1 ASP 121 H -0.05 0.64 0.15 -0.55 8.40 8.60 3h23B1 ASP 121 HA 0.04 0.21 0.79 -0.75 4.63 4.92 3h23B1 ASP 121 HB2 0.02 0.10 0.05 -0.04 2.71 2.83 3h23B1 ASP 121 HB3 -0.01 0.14 0.27 -0.04 2.70 3.06 3h23B1 ILE 122 H -0.00 0.18 0.06 -0.55 8.25 7.94 3h23B1 ILE 122 HA -0.34 0.17 0.54 -0.75 4.18 3.80 3h23B1 ILE 122 HB -0.78 0.08 0.03 -0.04 1.89 1.18 3h23B1 ILE 122 HG12 0.11 -0.07 -0.03 -0.04 1.49 1.46 3h23B1 ILE 122 HG13 -0.29 -0.01 -0.24 -0.04 1.21 0.63 3h23B1 ILE 122 HG23 -0.17 0.02 -0.08 -0.04 0.93 0.66 3h23B1 ILE 122 HD13 0.02 0.02 -0.08 -0.04 0.88 0.79 3h23B1 TRP 123 H 0.11 -0.03 -0.18 -0.55 7.97 7.33 3h23B1 TRP 123 HA -0.17 0.41 0.93 -0.75 4.62 5.03 3h23B1 TRP 123 HB2 -0.13 -0.11 0.09 -0.04 3.23 3.04 3h23B1 TRP 123 HB3 -0.12 -0.07 0.13 -0.04 3.23 3.13 3h23B1 TRP 123 HD1 -0.92 -0.11 -0.09 -0.04 7.22 6.06 3h23B1 TRP 123 HE1 -0.44 0.02 -0.08 -0.04 10.20 9.65 3h23B1 TRP 123 HE3 -0.13 0.02 -0.10 -0.04 7.59 7.35 3h23B1 TRP 123 HZ2 -0.09 0.01 -0.06 -0.04 7.44 7.25 3h23B1 TRP 123 HZ3 -0.10 -0.07 -0.28 -0.04 7.13 6.64 3h23B1 TRP 123 HH2 -0.06 0.05 -0.21 -0.04 7.19 6.92 3h23B1 GLY 124 H -0.02 0.22 -0.24 -0.55 8.43 7.84 3h23B1 GLY 124 HA2 -0.02 0.05 0.37 -0.51 4.01 3.89 3h23B1 GLY 124 HA3 -0.02 0.23 0.25 -0.51 4.01 3.96 3h23B1 ALA 125 H 0.08 -0.06 -0.21 -0.55 8.40 7.66 3h23B1 ALA 125 HA 0.06 -0.06 0.14 -0.75 4.34 3.72 3h23B1 ALA 125 HB3 0.02 0.10 0.02 -0.04 1.41 1.52 3h23B1 LYS 126 H 0.13 0.29 -0.47 -0.55 8.42 7.81 3h23B1 LYS 126 HA 0.03 0.21 0.70 -0.75 4.32 4.51 3h23B1 LYS 126 HB2 0.19 0.25 0.07 -0.04 1.87 2.33 3h23B1 LYS 126 HB3 0.06 -0.07 -0.03 -0.04 1.79 1.70 3h23B1 LYS 126 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.38 3h23B1 LYS 126 HG3 0.06 0.12 -0.21 -0.04 1.46 1.40 3h23B1 LYS 126 HD2 0.09 0.10 -0.03 -0.04 1.69 1.81 3h23B1 LYS 126 HD3 0.10 -0.09 -0.02 -0.04 1.68 1.63 3h23B1 LYS 126 HE2 0.05 -0.08 -0.02 -0.04 2.99 2.91 3h23B1 LYS 126 HE3 0.05 0.01 -0.15 -0.04 2.99 2.86 3h23B1 ALA 127 H 0.09 -0.08 -0.05 -0.55 8.40 7.81 3h23B1 ALA 127 HA -0.28 0.17 0.61 -0.75 4.34 4.09 3h23B1 ALA 127 HB3 -0.30 -0.01 0.06 -0.04 1.41 1.13 3h23B1 GLU 128 H 0.07 0.03 -0.19 -0.55 8.60 7.97 3h23B1 GLU 128 HA 0.00 0.31 0.76 -0.75 4.29 4.61 3h23B1 GLU 128 HB2 0.07 0.13 0.28 -0.04 2.09 2.52 3h23B1 GLU 128 HB3 0.02 -0.15 0.16 -0.04 1.99 1.98 3h23B1 GLU 128 HG2 0.01 0.25 0.03 -0.04 2.34 2.59 3h23B1 GLU 128 HG3 0.09 0.01 -0.29 -0.04 2.34 2.10 3h23B1 PRO 129 HA 0.02 0.23 0.50 -0.51 4.44 4.68 3h23B1 PRO 129 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 3h23B1 PRO 129 HB3 0.01 0.10 0.14 -0.04 2.02 2.24 3h23B1 PRO 129 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 3h23B1 PRO 129 HG3 0.01 0.21 0.09 -0.04 2.03 2.29 3h23B1 PRO 129 HD2 -0.01 0.06 0.09 -0.04 3.68 3.78 3h23B1 PRO 129 HD3 -0.01 0.25 -0.40 -0.04 3.65 3.45 3h23B1 LYS 130 H 0.01 0.00 -0.49 -0.55 8.42 7.39 3h23B1 LYS 130 HA 0.01 0.15 0.35 -0.75 4.32 4.07 3h23B1 LYS 130 HB2 0.01 -0.12 -0.00 -0.04 1.87 1.72 3h23B1 LYS 130 HB3 0.00 0.07 0.05 -0.04 1.79 1.88 3h23B1 LYS 130 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 3h23B1 LYS 130 HG3 0.00 0.10 0.01 -0.04 1.46 1.53 3h23B1 LYS 130 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 3h23B1 LYS 130 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 3h23B1 LYS 130 HE2 -0.01 0.08 0.08 -0.04 2.99 3.10 3h23B1 LYS 130 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 3h23B1 ILE 131 H 0.03 0.43 -0.19 -0.55 8.25 7.96 3h23B1 ILE 131 HA 0.03 0.00 0.44 -0.75 4.18 3.90 3h23B1 ILE 131 HB 0.04 -0.09 -0.05 -0.04 1.89 1.75 3h23B1 ILE 131 HG12 0.03 0.08 -0.06 -0.04 1.49 1.49 3h23B1 ILE 131 HG13 0.02 -0.05 -0.12 -0.04 1.21 1.01 3h23B1 ILE 131 HG23 0.05 0.06 -0.14 -0.04 0.93 0.86 3h23B1 ILE 131 HD13 0.04 -0.04 -0.31 -0.04 0.88 0.52 3h23B1 ALA 132 H 0.03 0.42 -0.24 -0.55 8.40 8.06 3h23B1 ALA 132 HA 0.02 0.07 0.67 -0.75 4.34 4.35 3h23B1 ALA 132 HB3 0.02 0.06 0.09 -0.04 1.41 1.53 3h23B1 GLU 133 H 0.03 0.23 -0.17 -0.55 8.60 8.14 3h23B1 GLU 133 HA 0.03 0.19 0.55 -0.75 4.29 4.31 3h23B1 GLU 133 HB2 0.02 0.13 0.21 -0.04 2.09 2.40 3h23B1 GLU 133 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 3h23B1 GLU 133 HG2 0.01 0.13 0.08 -0.04 2.34 2.52 3h23B1 GLU 133 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 3h23B1 VAL 134 H 0.06 0.30 -0.03 -0.55 8.24 8.02 3h23B1 VAL 134 HA 0.19 0.06 0.52 -0.75 4.13 4.13 3h23B1 VAL 134 HB 0.08 0.06 0.13 -0.04 2.12 2.34 3h23B1 VAL 134 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.87 3h23B1 VAL 134 HG23 0.07 0.04 0.01 -0.04 0.95 1.03 3h23B1 ALA 135 H 0.08 0.38 -0.29 -0.55 8.40 8.02 3h23B1 ALA 135 HA 0.10 -0.01 0.30 -0.75 4.34 3.98 3h23B1 ALA 135 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 3h23B1 ALA 136 H 0.05 0.60 -0.05 -0.55 8.40 8.46 3h23B1 ALA 136 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 3h23B1 ALA 136 HB3 0.03 -0.02 -0.13 -0.04 1.41 1.25 3h23B1 HIS 137 H 0.13 0.36 -0.42 -0.55 8.41 7.93 3h23B1 HIS 137 HA -0.10 0.04 0.37 -0.75 4.63 4.19 3h23B1 HIS 137 HB2 -0.11 0.00 0.12 -0.04 3.26 3.24 3h23B1 HIS 137 HB3 -0.16 0.02 0.19 -0.04 3.20 3.21 3h23B1 HIS 137 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.80 3h23B1 HIS 137 HE1 -0.47 -0.04 -0.06 -0.04 7.75 7.14 3h23B1 TYR 138 H 0.19 0.48 0.05 -0.55 8.29 8.45 3h23B1 TYR 138 HA -0.15 0.09 0.72 -0.75 4.56 4.46 3h23B1 TYR 138 HB2 0.02 0.02 0.05 -0.04 3.06 3.10 3h23B1 TYR 138 HB3 -0.01 0.02 0.06 -0.04 2.98 3.00 3h23B1 TYR 138 HD2 0.05 0.16 0.03 -0.04 7.15 7.35 3h23B1 TYR 138 HE2 0.08 -0.07 -0.01 -0.04 6.85 6.81 3h23B1 ASP 139 H 0.04 0.37 -0.40 -0.55 8.40 7.87 3h23B1 ASP 139 HA 0.02 -0.00 0.27 -0.75 4.63 4.17 3h23B1 ASP 139 HB2 -0.04 0.04 -0.28 -0.04 2.71 2.39 3h23B1 ASP 139 HB3 0.01 0.08 0.25 -0.04 2.70 3.01 3h23B1 VAL 140 H 0.07 0.19 -0.04 -0.55 8.24 7.91 3h23B1 VAL 140 HA 0.06 0.27 0.83 -0.75 4.13 4.53 3h23B1 VAL 140 HB 0.04 0.27 0.03 -0.04 2.12 2.41 3h23B1 VAL 140 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 3h23B1 VAL 140 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.75 3h23B1 PRO 141 HA 0.00 0.17 0.67 -0.51 4.44 4.78 3h23B1 PRO 141 HB2 -0.03 -0.13 -0.03 -0.04 2.28 2.04 3h23B1 PRO 141 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 3h23B1 PRO 141 HG2 0.04 -0.04 -0.05 -0.04 2.03 1.93 3h23B1 PRO 141 HG3 0.05 0.08 0.04 -0.04 2.03 2.15 3h23B1 PRO 141 HD2 0.05 0.30 0.39 -0.04 3.68 4.38 3h23B1 PRO 141 HD3 0.06 0.27 0.33 -0.04 3.65 4.27 3h23B1 ILE 142 H -0.04 0.78 0.35 -0.55 8.25 8.79 3h23B1 ILE 142 HA -0.04 0.10 0.94 -0.75 4.18 4.42 3h23B1 ILE 142 HB -0.01 0.01 -0.02 -0.04 1.89 1.83 3h23B1 ILE 142 HG12 -0.04 -0.04 -0.31 -0.04 1.49 1.07 3h23B1 ILE 142 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.10 3h23B1 ILE 142 HG23 -0.03 0.03 0.08 -0.04 0.93 0.96 3h23B1 ILE 142 HD13 0.00 -0.04 -0.12 -0.04 0.88 0.68 3h23B1 ILE 143 H -0.08 0.76 0.33 -0.55 8.25 8.71 3h23B1 ILE 143 HA -0.12 0.27 0.84 -0.75 4.18 4.42 3h23B1 ILE 143 HB -0.11 -0.18 0.17 -0.04 1.89 1.73 3h23B1 ILE 143 HG12 -0.29 0.01 -0.19 -0.04 1.49 0.98 3h23B1 ILE 143 HG13 -0.20 0.05 -0.25 -0.04 1.21 0.76 3h23B1 ILE 143 HG23 -0.13 -0.01 -0.38 -0.04 0.93 0.37 3h23B1 ILE 143 HD13 -0.20 -0.02 -0.23 -0.04 0.88 0.40 3h23B1 LEU 144 H -0.10 0.90 0.31 -0.55 8.37 8.93 3h23B1 LEU 144 HA -0.07 -0.05 0.80 -0.75 4.35 4.29 3h23B1 LEU 144 HB2 -0.09 0.03 0.22 -0.04 1.64 1.76 3h23B1 LEU 144 HB3 -0.06 0.01 0.04 -0.04 1.64 1.59 3h23B1 LEU 144 HG -0.09 0.10 -0.10 -0.04 1.64 1.51 3h23B1 LEU 144 HD13 -0.11 0.00 -0.17 -0.04 0.93 0.61 3h23B1 LEU 144 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.56 3h23B1 MET 145 H -0.12 0.36 0.18 -0.55 8.47 8.35 3h23B1 MET 145 HA -0.10 0.08 0.74 -0.75 4.52 4.49 3h23B1 MET 145 HB2 -0.20 -0.03 -0.10 -0.04 2.15 1.77 3h23B1 MET 145 HB3 -0.33 0.01 0.01 -0.04 2.03 1.68 3h23B1 MET 145 HG2 -0.23 0.22 -0.04 -0.04 2.63 2.53 3h23B1 MET 145 HG3 -0.16 -0.15 -0.04 -0.04 2.56 2.17 3h23B1 MET 145 HE3 -1.27 0.09 -0.03 -0.04 2.10 0.84 3h23B1 HIS 146 H 0.00 0.54 0.20 -0.55 8.41 8.60 3h23B1 HIS 146 HA -0.09 0.08 0.66 -0.75 4.63 4.54 3h23B1 HIS 146 HB2 -0.05 0.01 0.10 -0.04 3.26 3.28 3h23B1 HIS 146 HB3 -0.07 0.06 -0.22 -0.04 3.20 2.93 3h23B1 HIS 146 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 3h23B1 HIS 146 HE1 0.23 -0.01 -0.12 -0.04 7.75 7.80 3h23B1 ASN 147 H -0.76 0.31 0.18 -0.55 8.53 7.72 3h23B1 ASN 147 HA -0.42 0.11 0.52 -0.75 4.76 4.21 3h23B1 ASN 147 HB2 -0.73 0.21 -0.41 -0.04 2.88 1.92 3h23B1 ASN 147 HB3 -0.85 -0.09 -0.07 -0.04 2.79 1.74 3h23B1 ASN 147 HD21 -1.14 -0.12 -0.07 -0.04 7.03 5.66 3h23B1 ASN 147 HD22 -1.71 0.32 -0.12 -0.04 7.74 6.19 3h23B1 ARG 148 H -0.21 0.29 0.16 -0.55 8.46 8.15 3h23B1 ARG 148 HA 0.17 0.10 0.36 -0.75 4.34 4.22 3h23B1 ARG 148 HB2 0.01 -0.15 0.21 -0.04 1.90 1.93 3h23B1 ARG 148 HB3 -0.03 0.20 0.19 -0.04 1.80 2.12 3h23B1 ARG 148 HG2 0.09 0.03 -0.22 -0.04 1.67 1.53 3h23B1 ARG 148 HG3 0.03 -0.02 -0.00 -0.04 1.67 1.64 3h23B1 ARG 148 HD2 -0.38 0.06 0.03 -0.04 3.22 2.89 3h23B1 ARG 148 HD3 -0.14 -0.17 0.03 -0.04 3.22 2.90 3h23B1 ASP 149 H 0.10 0.18 0.13 -0.55 8.40 8.27 3h23B1 ASP 149 HA 0.20 0.24 0.94 -0.75 4.63 5.25 3h23B1 ASP 149 HB2 0.07 0.02 0.19 -0.04 2.71 2.94 3h23B1 ASP 149 HB3 0.12 0.01 0.02 -0.04 2.70 2.80 3h23B1 ASN 150 H 0.00 0.31 -0.18 -0.55 8.53 8.11 3h23B1 ASN 150 HA -0.01 0.13 0.59 -0.75 4.76 4.72 3h23B1 ASN 150 HB2 -0.05 -0.03 0.10 -0.04 2.88 2.85 3h23B1 ASN 150 HB3 -0.02 0.16 -0.21 -0.04 2.79 2.67 3h23B1 ASN 150 HD21 -0.05 0.08 -0.03 -0.04 7.03 6.99 3h23B1 ASN 150 HD22 -0.02 -0.03 -0.18 -0.04 7.74 7.48 3h23B1 MET 151 H -0.04 0.20 0.04 -0.55 8.47 8.12 3h23B1 MET 151 HA -0.08 0.32 0.75 -0.75 4.52 4.76 3h23B1 MET 151 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 3h23B1 MET 151 HB3 0.16 -0.06 0.05 -0.04 2.03 2.14 3h23B1 MET 151 HG2 0.06 0.09 -0.46 -0.04 2.63 2.29 3h23B1 MET 151 HG3 0.03 0.02 -0.15 -0.04 2.56 2.41 3h23B1 MET 151 HE3 0.02 0.02 -0.08 -0.04 2.10 2.02 3h23B1 ASN 152 H -0.27 0.13 -0.43 -0.55 8.53 7.41 3h23B1 ASN 152 HA -0.05 0.18 0.74 -0.75 4.76 4.87 3h23B1 ASN 152 HB2 -0.11 -0.04 0.08 -0.04 2.88 2.78 3h23B1 ASN 152 HB3 -0.07 0.05 0.04 -0.04 2.79 2.77 3h23B1 ASN 152 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 3h23B1 ASN 152 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.64 3h23B1 TYR 153 H 0.15 0.26 0.08 -0.55 8.29 8.24 3h23B1 TYR 153 HA 0.02 0.20 0.73 -0.75 4.56 4.76 3h23B1 TYR 153 HB2 0.01 0.01 -0.03 -0.04 3.06 3.01 3h23B1 TYR 153 HB3 0.01 -0.16 -0.20 -0.04 2.98 2.58 3h23B1 TYR 153 HD2 0.02 0.02 -0.11 -0.04 7.15 7.04 3h23B1 TYR 153 HE2 0.09 0.03 -0.04 -0.04 6.85 6.89 3h23B1 ARG 154 H 0.12 0.16 0.11 -0.55 8.46 8.29 3h23B1 ARG 154 HA 0.06 0.17 0.66 -0.75 4.34 4.48 3h23B1 ARG 154 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 3h23B1 ARG 154 HB3 0.06 -0.04 0.09 -0.04 1.80 1.87 3h23B1 ARG 154 HG2 0.04 -0.00 -0.15 -0.04 1.67 1.52 3h23B1 ARG 154 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 3h23B1 ARG 154 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 3h23B1 ARG 154 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 3h23B1 ASN 155 H 0.12 0.07 -0.24 -0.55 8.53 7.93 3h23B1 ASN 155 HA 0.02 0.14 0.49 -0.75 4.76 4.65 3h23B1 ASN 155 HB2 0.03 0.25 -0.14 -0.04 2.88 2.97 3h23B1 ASN 155 HB3 0.04 -0.07 0.03 -0.04 2.79 2.75 3h23B1 ASN 155 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 3h23B1 ASN 155 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 3h23B1 LEU 156 H -0.04 0.26 0.02 -0.55 8.37 8.07 3h23B1 LEU 156 HA -0.28 0.04 0.26 -0.75 4.35 3.61 3h23B1 LEU 156 HB2 -0.28 0.02 0.10 -0.04 1.64 1.44 3h23B1 LEU 156 HB3 -0.16 -0.01 0.10 -0.04 1.64 1.53 3h23B1 LEU 156 HG -0.31 0.05 -0.29 -0.04 1.64 1.04 3h23B1 LEU 156 HD13 -0.83 0.00 -0.01 -0.04 0.93 0.05 3h23B1 LEU 156 HD23 -0.19 0.02 -0.02 -0.04 0.89 0.65 3h23B1 MET 157 H -0.08 0.11 -0.16 -0.55 8.47 7.79 3h23B1 MET 157 HA -0.12 0.11 0.40 -0.75 4.52 4.16 3h23B1 MET 157 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.12 3h23B1 MET 157 HB3 -0.04 0.10 0.02 -0.04 2.03 2.06 3h23B1 MET 157 HG2 -0.11 -0.12 -0.10 -0.04 2.63 2.27 3h23B1 MET 157 HG3 -0.06 0.12 -0.00 -0.04 2.56 2.57 3h23B1 MET 157 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 3h23B1 ALA 158 H -0.01 0.07 -0.12 -0.55 8.40 7.79 3h23B1 ALA 158 HA 0.03 0.10 0.50 -0.75 4.34 4.21 3h23B1 ALA 158 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3h23B1 ASP 159 H 0.05 0.58 -0.09 -0.55 8.40 8.40 3h23B1 ASP 159 HA 0.10 0.05 0.53 -0.75 4.63 4.56 3h23B1 ASP 159 HB2 0.27 0.08 0.03 -0.04 2.71 3.05 3h23B1 ASP 159 HB3 0.27 0.03 -0.05 -0.04 2.70 2.91 3h23B1 MET 160 H -0.06 0.68 -0.01 -0.55 8.47 8.54 3h23B1 MET 160 HA -0.23 0.03 0.61 -0.75 4.52 4.18 3h23B1 MET 160 HB2 -0.20 0.08 0.14 -0.04 2.15 2.12 3h23B1 MET 160 HB3 -0.40 -0.01 -0.03 -0.04 2.03 1.54 3h23B1 MET 160 HG2 -1.05 0.02 0.01 -0.04 2.63 1.58 3h23B1 MET 160 HG3 -0.36 0.13 0.07 -0.04 2.56 2.36 3h23B1 MET 160 HE3 -0.21 0.02 0.01 -0.04 2.10 1.88 3h23B1 ILE 161 H -0.03 0.54 -0.07 -0.55 8.25 8.14 3h23B1 ILE 161 HA -0.04 0.04 0.53 -0.75 4.18 3.95 3h23B1 ILE 161 HB 0.03 0.07 0.21 -0.04 1.89 2.16 3h23B1 ILE 161 HG12 -0.02 0.05 -0.01 -0.04 1.49 1.46 3h23B1 ILE 161 HG13 -0.04 -0.07 -0.01 -0.04 1.21 1.04 3h23B1 ILE 161 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 3h23B1 ILE 161 HD13 0.00 0.03 -0.14 -0.04 0.88 0.73 3h23B1 ALA 162 H 0.09 0.59 -0.05 -0.55 8.40 8.49 3h23B1 ALA 162 HA 0.21 0.00 0.44 -0.75 4.34 4.24 3h23B1 ALA 162 HB3 0.10 0.02 0.13 -0.04 1.41 1.63 3h23B1 ASP 163 H 0.14 0.62 -0.09 -0.55 8.40 8.53 3h23B1 ASP 163 HA 0.12 -0.01 0.52 -0.75 4.63 4.51 3h23B1 ASP 163 HB2 0.41 0.08 0.18 -0.04 2.71 3.34 3h23B1 ASP 163 HB3 0.14 -0.01 0.07 -0.04 2.70 2.86 3h23B1 LEU 164 H 0.09 0.62 -0.18 -0.55 8.37 8.36 3h23B1 LEU 164 HA 0.04 0.03 0.42 -0.75 4.35 4.09 3h23B1 LEU 164 HB2 -0.06 0.10 0.24 -0.04 1.64 1.87 3h23B1 LEU 164 HB3 -0.09 -0.04 0.06 -0.04 1.64 1.52 3h23B1 LEU 164 HG 0.10 0.02 0.04 -0.04 1.64 1.76 3h23B1 LEU 164 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 3h23B1 LEU 164 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3h23B1 TYR 165 H 0.10 0.60 -0.14 -0.55 8.29 8.30 3h23B1 TYR 165 HA 0.05 0.00 0.47 -0.75 4.56 4.33 3h23B1 TYR 165 HB2 0.05 0.11 0.17 -0.04 3.06 3.36 3h23B1 TYR 165 HB3 0.05 -0.05 -0.05 -0.04 2.98 2.89 3h23B1 TYR 165 HD2 0.07 -0.02 -0.02 -0.04 7.15 7.14 3h23B1 TYR 165 HE2 0.11 0.01 -0.03 -0.04 6.85 6.90 3h23B1 ASP 166 H 0.16 0.53 -0.05 -0.55 8.40 8.48 3h23B1 ASP 166 HA 0.09 0.00 0.61 -0.75 4.63 4.57 3h23B1 ASP 166 HB2 0.08 0.17 0.19 -0.04 2.71 3.11 3h23B1 ASP 166 HB3 0.06 -0.03 0.05 -0.04 2.70 2.73 3h23B1 SER 167 H 0.06 0.38 -0.25 -0.55 8.46 8.11 3h23B1 SER 167 HA 0.03 0.10 0.55 -0.75 4.49 4.42 3h23B1 SER 167 HB2 -0.00 0.16 0.20 -0.04 3.95 4.27 3h23B1 SER 167 HB3 -0.02 -0.10 0.00 -0.04 3.93 3.77 3h23B1 ILE 168 H 0.03 0.49 0.00 -0.55 8.25 8.22 3h23B1 ILE 168 HA -0.06 0.02 0.47 -0.75 4.18 3.86 3h23B1 ILE 168 HB 0.19 0.04 0.18 -0.04 1.89 2.25 3h23B1 ILE 168 HG12 -0.36 -0.01 -0.01 -0.04 1.49 1.07 3h23B1 ILE 168 HG13 -0.12 0.08 0.07 -0.04 1.21 1.20 3h23B1 ILE 168 HG23 0.13 0.00 -0.13 -0.04 0.93 0.90 3h23B1 ILE 168 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.59 3h23B1 LYS 169 H 0.11 0.68 -0.05 -0.55 8.42 8.61 3h23B1 LYS 169 HA 0.06 0.01 0.50 -0.75 4.32 4.14 3h23B1 LYS 169 HB2 0.07 0.05 0.14 -0.04 1.87 2.10 3h23B1 LYS 169 HB3 0.05 0.09 0.14 -0.04 1.79 2.03 3h23B1 LYS 169 HG2 0.03 -0.03 0.01 -0.04 1.46 1.42 3h23B1 LYS 169 HG3 0.03 -0.02 -0.09 -0.04 1.46 1.34 3h23B1 LYS 169 HD2 0.04 -0.01 0.07 -0.04 1.69 1.74 3h23B1 LYS 169 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3h23B1 LYS 169 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3h23B1 LYS 169 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3h23B1 ILE 170 H 0.04 0.44 -0.25 -0.55 8.25 7.92 3h23B1 ILE 170 HA 0.02 -0.02 0.40 -0.75 4.18 3.82 3h23B1 ILE 170 HB 0.02 0.20 0.22 -0.04 1.89 2.28 3h23B1 ILE 170 HG12 0.02 -0.10 0.08 -0.04 1.49 1.44 3h23B1 ILE 170 HG13 0.03 0.14 0.15 -0.04 1.21 1.49 3h23B1 ILE 170 HG23 0.02 0.00 -0.00 -0.04 0.93 0.91 3h23B1 ILE 170 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 3h23B1 ALA 171 H 0.01 0.55 -0.09 -0.55 8.40 8.32 3h23B1 ALA 171 HA 0.01 -0.05 0.49 -0.75 4.34 4.03 3h23B1 ALA 171 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 3h23B1 LYS 172 H 0.02 0.64 -0.05 -0.55 8.42 8.48 3h23B1 LYS 172 HA 0.02 0.22 0.41 -0.75 4.32 4.22 3h23B1 LYS 172 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 3h23B1 LYS 172 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 3h23B1 LYS 172 HG2 0.06 0.09 0.02 -0.04 1.46 1.58 3h23B1 LYS 172 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 3h23B1 LYS 172 HD2 0.18 -0.02 -0.04 -0.04 1.69 1.78 3h23B1 LYS 172 HD3 0.13 -0.01 -0.07 -0.04 1.68 1.68 3h23B1 LYS 172 HE2 0.15 -0.01 -0.01 -0.04 2.99 3.08 3h23B1 LYS 172 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 3h23B1 ASP 173 H 0.02 0.54 -0.12 -0.55 8.40 8.30 3h23B1 ASP 173 HA 0.02 0.02 0.51 -0.75 4.63 4.43 3h23B1 ASP 173 HB2 0.02 0.12 0.15 -0.04 2.71 2.96 3h23B1 ASP 173 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 3h23B1 ALA 174 H 0.02 0.39 -0.24 -0.55 8.40 8.02 3h23B1 ALA 174 HA 0.01 0.02 0.51 -0.75 4.34 4.13 3h23B1 ALA 174 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 3h23B1 GLY 175 H 0.02 0.28 -0.70 -0.55 8.43 7.48 3h23B1 GLY 175 HA2 0.01 0.07 0.24 -0.51 4.01 3.83 3h23B1 GLY 175 HA3 0.01 0.06 0.60 -0.51 4.01 4.17 3h23B1 VAL 176 H 0.01 0.43 -0.02 -0.55 8.24 8.11 3h23B1 VAL 176 HA 0.01 0.06 0.63 -0.75 4.13 4.09 3h23B1 VAL 176 HB -0.00 -0.09 -0.22 -0.04 2.12 1.77 3h23B1 VAL 176 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 3h23B1 VAL 176 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 3h23B1 ARG 177 H 0.01 0.17 0.10 -0.55 8.46 8.18 3h23B1 ARG 177 HA 0.02 0.10 0.48 -0.75 4.34 4.18 3h23B1 ARG 177 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.89 3h23B1 ARG 177 HB3 -0.02 -0.10 0.04 -0.04 1.80 1.68 3h23B1 ARG 177 HG2 0.00 0.03 0.00 -0.04 1.67 1.66 3h23B1 ARG 177 HG3 -0.00 0.12 0.09 -0.04 1.67 1.84 3h23B1 ARG 177 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 3h23B1 ARG 177 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 3h23B1 ASP 178 H 0.04 0.17 0.15 -0.55 8.40 8.22 3h23B1 ASP 178 HA 0.24 0.09 0.41 -0.75 4.63 4.61 3h23B1 ASP 178 HB2 0.01 -0.04 0.15 -0.04 2.71 2.78 3h23B1 ASP 178 HB3 0.11 0.10 0.05 -0.04 2.70 2.92 3h23B1 GLU 179 H -0.10 0.05 -0.28 -0.55 8.60 7.72 3h23B1 GLU 179 HA -0.47 0.11 0.23 -0.75 4.29 3.41 3h23B1 GLU 179 HB2 -0.15 -0.00 0.01 -0.04 2.09 1.91 3h23B1 GLU 179 HB3 -0.26 0.05 0.09 -0.04 1.99 1.83 3h23B1 GLU 179 HG2 -0.41 0.03 0.02 -0.04 2.34 1.93 3h23B1 GLU 179 HG3 -1.14 0.02 -0.01 -0.04 2.34 1.16 3h23B1 ASN 180 H -0.00 0.48 -0.63 -0.55 8.53 7.84 3h23B1 ASN 180 HA 0.03 0.13 0.78 -0.75 4.76 4.95 3h23B1 ASN 180 HB2 0.00 0.02 -0.01 -0.04 2.88 2.85 3h23B1 ASN 180 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 3h23B1 ASN 180 HD21 0.02 0.18 -0.23 -0.04 7.03 6.96 3h23B1 ASN 180 HD22 0.01 -0.11 -0.16 -0.04 7.74 7.44 3h23B1 ILE 181 H 0.04 0.53 -0.06 -0.55 8.25 8.22 3h23B1 ILE 181 HA -0.10 0.18 1.06 -0.75 4.18 4.56 3h23B1 ILE 181 HB -0.34 0.10 0.14 -0.04 1.89 1.74 3h23B1 ILE 181 HG12 -0.14 -0.03 -0.08 -0.04 1.49 1.20 3h23B1 ILE 181 HG13 -0.07 0.06 -0.35 -0.04 1.21 0.81 3h23B1 ILE 181 HG23 -0.54 -0.03 -0.15 -0.04 0.93 0.17 3h23B1 ILE 181 HD13 -0.16 -0.03 -0.12 -0.04 0.88 0.53 3h23B1 ILE 182 H -0.11 0.54 0.31 -0.55 8.25 8.44 3h23B1 ILE 182 HA -0.02 0.30 0.71 -0.75 4.18 4.41 3h23B1 ILE 182 HB -0.18 -0.11 -0.04 -0.04 1.89 1.51 3h23B1 ILE 182 HG12 -0.05 0.08 -0.18 -0.04 1.49 1.31 3h23B1 ILE 182 HG13 -0.08 -0.00 -0.62 -0.04 1.21 0.47 3h23B1 ILE 182 HG23 -0.26 -0.02 -0.24 -0.04 0.93 0.38 3h23B1 ILE 182 HD13 -0.41 -0.02 -0.25 -0.04 0.88 0.16 3h23B1 LEU 183 H 0.02 0.81 0.26 -0.55 8.37 8.91 3h23B1 LEU 183 HA -0.07 0.28 1.12 -0.75 4.35 4.93 3h23B1 LEU 183 HB2 0.03 0.01 -0.03 -0.04 1.64 1.60 3h23B1 LEU 183 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 3h23B1 LEU 183 HG 0.00 0.05 -0.15 -0.04 1.64 1.49 3h23B1 LEU 183 HD13 0.06 0.01 -0.06 -0.04 0.93 0.89 3h23B1 LEU 183 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 3h23B1 ASP 184 H -0.03 0.44 0.25 -0.55 8.40 8.51 3h23B1 ASP 184 HA -0.01 0.34 0.83 -0.75 4.63 5.03 3h23B1 ASP 184 HB2 -0.07 0.05 -0.36 -0.04 2.71 2.28 3h23B1 ASP 184 HB3 -0.08 -0.07 -0.00 -0.04 2.70 2.50 3h23B1 PRO 185 HA -0.01 0.15 0.54 -0.51 4.44 4.61 3h23B1 PRO 185 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.19 3h23B1 PRO 185 HB3 -0.04 0.08 0.07 -0.04 2.02 2.08 3h23B1 PRO 185 HG2 -0.01 -0.09 0.01 -0.04 2.03 1.90 3h23B1 PRO 185 HG3 -0.01 0.10 0.02 -0.04 2.03 2.10 3h23B1 PRO 185 HD2 0.00 0.11 0.33 -0.04 3.68 4.08 3h23B1 PRO 185 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 3h23B1 GLY 186 H -0.02 0.01 -0.39 -0.55 8.43 7.48 3h23B1 GLY 186 HA2 -0.03 -0.03 0.27 -0.51 4.01 3.71 3h23B1 GLY 186 HA3 -0.01 0.46 0.42 -0.51 4.01 4.37 3h23B1 ILE 187 H 0.04 0.02 -0.05 -0.55 8.25 7.72 3h23B1 ILE 187 HA -0.10 0.05 0.35 -0.75 4.18 3.73 3h23B1 ILE 187 HB 0.01 0.21 0.18 -0.04 1.89 2.24 3h23B1 ILE 187 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.33 3h23B1 ILE 187 HG13 -0.06 -0.01 -0.05 -0.04 1.21 1.05 3h23B1 ILE 187 HG23 -0.35 -0.04 -0.19 -0.04 0.93 0.32 3h23B1 ILE 187 HD13 -0.16 0.04 -0.07 -0.04 0.88 0.65 3h23B1 GLY 188 H -0.15 0.11 0.13 -0.55 8.43 7.97 3h23B1 GLY 188 HA2 -0.14 -0.07 0.31 -0.51 4.01 3.60 3h23B1 GLY 188 HA3 -0.18 0.15 0.79 -0.51 4.01 4.26 3h23B1 PHE 189 H 0.10 0.46 -0.09 -0.55 8.34 8.26 3h23B1 PHE 189 HA -0.08 0.08 0.91 -0.75 4.62 4.77 3h23B1 PHE 189 HB2 -0.12 0.29 0.11 -0.04 3.15 3.38 3h23B1 PHE 189 HB3 -0.24 -0.05 0.01 -0.04 3.06 2.74 3h23B1 PHE 189 HD2 -0.17 0.01 -0.27 -0.04 7.28 6.80 3h23B1 PHE 189 HE2 -0.09 -0.03 -0.10 -0.04 7.38 7.13 3h23B1 PHE 189 HZ -0.05 -0.05 -0.09 -0.04 7.32 7.10 3h23B1 ALA 190 H 0.03 0.15 0.11 -0.55 8.40 8.15 3h23B1 ALA 190 HA 0.06 -0.02 0.21 -0.75 4.34 3.84 3h23B1 ALA 190 HB3 0.08 0.13 0.08 -0.04 1.41 1.65 3h23B1 LYS 191 H 0.02 0.20 -0.25 -0.55 8.42 7.84 3h23B1 LYS 191 HA 0.11 0.10 0.68 -0.75 4.32 4.46 3h23B1 LYS 191 HB2 -0.03 -0.14 -0.22 -0.04 1.87 1.43 3h23B1 LYS 191 HB3 -0.08 -0.07 -0.19 -0.04 1.79 1.40 3h23B1 LYS 191 HG2 -0.13 -0.10 -0.04 -0.04 1.46 1.15 3h23B1 LYS 191 HG3 0.11 0.37 -0.42 -0.04 1.46 1.47 3h23B1 LYS 191 HD2 -0.04 -0.14 -0.06 -0.04 1.69 1.40 3h23B1 LYS 191 HD3 -0.14 -0.10 -0.18 -0.04 1.68 1.22 3h23B1 LYS 191 HE2 -0.12 -0.03 -0.06 -0.04 2.99 2.74 3h23B1 LYS 191 HE3 -0.08 -0.08 -0.06 -0.04 2.99 2.72 3h23B1 THR 192 H 0.02 0.11 0.12 -0.55 8.28 7.97 3h23B1 THR 192 HA -0.03 0.24 0.58 -0.75 4.39 4.43 3h23B1 THR 192 HB -0.03 0.11 0.18 -0.04 4.32 4.54 3h23B1 THR 192 HG23 0.03 0.05 0.05 -0.04 1.22 1.30 3h23B1 PRO 193 HA 0.00 0.04 0.43 -0.51 4.44 4.41 3h23B1 PRO 193 HB2 -0.39 0.04 0.05 -0.04 2.28 1.94 3h23B1 PRO 193 HB3 -0.34 0.08 0.08 -0.04 2.02 1.81 3h23B1 PRO 193 HG2 -0.36 0.12 0.08 -0.04 2.03 1.82 3h23B1 PRO 193 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 3h23B1 PRO 193 HD2 -0.12 0.10 0.21 -0.04 3.68 3.83 3h23B1 PRO 193 HD3 -0.08 0.17 0.22 -0.04 3.65 3.92 3h23B1 GLU 194 H -0.05 0.11 -0.25 -0.55 8.60 7.86 3h23B1 GLU 194 HA 0.04 0.17 0.47 -0.75 4.29 4.22 3h23B1 GLU 194 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.07 3h23B1 GLU 194 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 3h23B1 GLU 194 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 3h23B1 GLU 194 HG3 0.06 0.06 -0.04 -0.04 2.34 2.38 3h23B1 GLN 195 H -0.04 0.04 -0.17 -0.55 8.47 7.75 3h23B1 GLN 195 HA -0.09 0.07 0.40 -0.75 4.36 3.99 3h23B1 GLN 195 HB2 -0.07 -0.11 0.18 -0.04 2.15 2.11 3h23B1 GLN 195 HB3 -0.19 0.08 0.07 -0.04 2.02 1.94 3h23B1 GLN 195 HG2 -0.11 0.02 0.05 -0.04 2.40 2.32 3h23B1 GLN 195 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.34 3h23B1 GLN 195 HE21 0.28 0.24 0.10 -0.04 6.97 7.54 3h23B1 GLN 195 HE22 0.10 -0.00 0.05 -0.04 7.69 7.79 3h23B1 ASN 196 H -0.12 0.55 -0.32 -0.55 8.53 8.10 3h23B1 ASN 196 HA -0.26 0.05 0.42 -0.75 4.76 4.22 3h23B1 ASN 196 HB2 -0.27 0.15 0.04 -0.04 2.88 2.76 3h23B1 ASN 196 HB3 -1.14 -0.02 -0.10 -0.04 2.79 1.49 3h23B1 ASN 196 HD21 -0.15 0.03 -0.11 -0.04 7.03 6.75 3h23B1 ASN 196 HD22 -0.14 -0.02 -0.18 -0.04 7.74 7.35 3h23B1 LEU 197 H -0.01 0.34 -0.26 -0.55 8.37 7.89 3h23B1 LEU 197 HA 0.13 0.05 0.54 -0.75 4.35 4.32 3h23B1 LEU 197 HB2 0.07 0.10 0.19 -0.04 1.64 1.95 3h23B1 LEU 197 HB3 0.09 0.01 0.03 -0.04 1.64 1.73 3h23B1 LEU 197 HG 0.31 0.04 0.06 -0.04 1.64 2.01 3h23B1 LEU 197 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.02 3h23B1 LEU 197 HD23 0.25 -0.00 -0.02 -0.04 0.89 1.08 3h23B1 GLU 198 H -0.03 0.45 -0.11 -0.55 8.60 8.36 3h23B1 GLU 198 HA -0.02 0.08 0.41 -0.75 4.29 4.01 3h23B1 GLU 198 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 3h23B1 GLU 198 HB3 -0.07 0.04 0.15 -0.04 1.99 2.07 3h23B1 GLU 198 HG2 -0.08 -0.00 -0.32 -0.04 2.34 1.90 3h23B1 GLU 198 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.29 3h23B1 ALA 199 H -0.11 0.53 -0.13 -0.55 8.40 8.15 3h23B1 ALA 199 HA -0.09 0.01 0.46 -0.75 4.34 3.97 3h23B1 ALA 199 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 3h23B1 MET 200 H -0.07 0.50 -0.17 -0.55 8.47 8.19 3h23B1 MET 200 HA 0.00 -0.00 0.40 -0.75 4.52 4.17 3h23B1 MET 200 HB2 0.06 0.12 0.17 -0.04 2.15 2.47 3h23B1 MET 200 HB3 0.08 -0.01 -0.02 -0.04 2.03 2.03 3h23B1 MET 200 HG2 -0.07 0.08 0.08 -0.04 2.63 2.68 3h23B1 MET 200 HG3 0.25 -0.07 0.01 -0.04 2.56 2.71 3h23B1 MET 200 HE3 0.08 0.04 0.02 -0.04 2.10 2.21 3h23B1 ARG 201 H 0.00 0.41 -0.27 -0.55 8.46 8.05 3h23B1 ARG 201 HA 0.02 0.05 0.43 -0.75 4.34 4.09 3h23B1 ARG 201 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 3h23B1 ARG 201 HB3 -0.00 0.05 0.09 -0.04 1.80 1.89 3h23B1 ARG 201 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 3h23B1 ARG 201 HG3 0.01 0.00 0.11 -0.04 1.67 1.75 3h23B1 ARG 201 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3h23B1 ARG 201 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h23B1 ASN 202 H -0.02 0.39 -0.54 -0.55 8.53 7.81 3h23B1 ASN 202 HA -0.01 0.18 0.86 -0.75 4.76 5.04 3h23B1 ASN 202 HB2 -0.04 0.13 0.12 -0.04 2.88 3.05 3h23B1 ASN 202 HB3 -0.02 -0.12 0.18 -0.04 2.79 2.78 3h23B1 ASN 202 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.85 3h23B1 ASN 202 HD22 -0.03 0.45 0.05 -0.04 7.74 8.17 3h23B1 LEU 203 H -0.00 0.35 -0.17 -0.55 8.37 8.00 3h23B1 LEU 203 HA -0.02 0.00 0.23 -0.75 4.35 3.81 3h23B1 LEU 203 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 3h23B1 LEU 203 HB3 0.02 0.06 -0.15 -0.04 1.64 1.53 3h23B1 LEU 203 HG -0.00 -0.01 -0.05 -0.04 1.64 1.53 3h23B1 LEU 203 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 3h23B1 LEU 203 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 3h23B1 GLU 204 H 0.01 0.14 -0.27 -0.55 8.60 7.93 3h23B1 GLU 204 HA 0.02 0.31 0.48 -0.75 4.29 4.35 3h23B1 GLU 204 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 3h23B1 GLU 204 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 3h23B1 GLU 204 HG2 0.00 -0.02 -0.28 -0.04 2.34 2.00 3h23B1 GLU 204 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 3h23B1 GLN 205 H -0.00 0.42 -0.37 -0.55 8.47 7.98 3h23B1 GLN 205 HA 0.01 0.08 0.47 -0.75 4.36 4.17 3h23B1 GLN 205 HB2 -0.01 0.12 0.09 -0.04 2.15 2.31 3h23B1 GLN 205 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 3h23B1 GLN 205 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 3h23B1 GLN 205 HG3 -0.00 0.03 0.03 -0.04 2.39 2.40 3h23B1 GLN 205 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.84 3h23B1 GLN 205 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 3h23B1 LEU 206 H 0.01 0.54 -0.20 -0.55 8.37 8.17 3h23B1 LEU 206 HA -0.00 0.01 0.44 -0.75 4.35 4.05 3h23B1 LEU 206 HB2 0.03 0.17 0.02 -0.04 1.64 1.81 3h23B1 LEU 206 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 3h23B1 LEU 206 HG -0.02 0.06 0.06 -0.04 1.64 1.70 3h23B1 LEU 206 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3h23B1 LEU 206 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3h23B1 ASN 207 H 0.03 0.37 -0.50 -0.55 8.53 7.89 3h23B1 ASN 207 HA 0.10 0.08 0.41 -0.75 4.76 4.59 3h23B1 ASN 207 HB2 0.02 0.13 0.13 -0.04 2.88 3.11 3h23B1 ASN 207 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 3h23B1 ASN 207 HD21 0.04 0.37 0.21 -0.04 7.03 7.61 3h23B1 ASN 207 HD22 0.01 -0.07 0.09 -0.04 7.74 7.73 3h23B1 VAL 208 H 0.03 0.29 -0.29 -0.55 8.24 7.72 3h23B1 VAL 208 HA 0.02 0.06 0.30 -0.75 4.13 3.75 3h23B1 VAL 208 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 3h23B1 VAL 208 HG13 0.02 -0.00 0.06 -0.04 0.97 1.01 3h23B1 VAL 208 HG23 0.06 0.06 -0.10 -0.04 0.95 0.93 3h23B1 LEU 209 H 0.05 0.39 -0.53 -0.55 8.37 7.73 3h23B1 LEU 209 HA 0.10 0.04 0.43 -0.75 4.35 4.16 3h23B1 LEU 209 HB2 0.03 0.21 0.12 -0.04 1.64 1.96 3h23B1 LEU 209 HB3 0.17 -0.03 -0.03 -0.04 1.64 1.71 3h23B1 LEU 209 HG -0.73 -0.03 0.00 -0.04 1.64 0.84 3h23B1 LEU 209 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 3h23B1 LEU 209 HD23 -0.31 -0.01 0.00 -0.04 0.89 0.53 3h23B1 GLY 210 H 0.07 0.40 -0.17 -0.55 8.43 8.18 3h23B1 GLY 210 HA2 0.02 0.07 0.26 -0.51 4.01 3.84 3h23B1 GLY 210 HA3 -0.10 0.05 0.45 -0.51 4.01 3.90 3h23B1 TYR 211 H 0.25 0.04 -0.10 -0.55 8.29 7.94 3h23B1 TYR 211 HA 0.29 0.26 0.92 -0.75 4.56 5.29 3h23B1 TYR 211 HB2 0.07 -0.13 -0.07 -0.04 3.06 2.88 3h23B1 TYR 211 HB3 0.05 0.22 0.04 -0.04 2.98 3.26 3h23B1 TYR 211 HD2 0.05 0.05 -0.05 -0.04 7.15 7.16 3h23B1 TYR 211 HE2 0.07 -0.07 0.01 -0.04 6.85 6.82 3h23B1 PRO 212 HA 0.07 0.11 0.73 -0.51 4.44 4.85 3h23B1 PRO 212 HB2 0.11 -0.05 -0.02 -0.04 2.28 2.27 3h23B1 PRO 212 HB3 -0.27 0.00 0.11 -0.04 2.02 1.83 3h23B1 PRO 212 HG2 -0.26 0.08 0.07 -0.04 2.03 1.87 3h23B1 PRO 212 HG3 -1.49 0.03 0.07 -0.04 2.03 0.61 3h23B1 PRO 212 HD2 0.08 0.45 0.35 -0.04 3.68 4.53 3h23B1 PRO 212 HD3 -0.15 0.15 0.20 -0.04 3.65 3.82 3h23B1 VAL 213 H 0.16 0.14 0.26 -0.55 8.24 8.26 3h23B1 VAL 213 HA 0.09 0.37 0.92 -0.75 4.13 4.74 3h23B1 VAL 213 HB 0.13 0.01 0.05 -0.04 2.12 2.26 3h23B1 VAL 213 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.73 3h23B1 VAL 213 HG23 0.11 0.04 -0.29 -0.04 0.95 0.77 3h23B1 LEU 214 H 0.04 0.75 0.34 -0.55 8.37 8.96 3h23B1 LEU 214 HA 0.21 0.17 0.95 -0.75 4.35 4.93 3h23B1 LEU 214 HB2 -0.16 0.03 -0.10 -0.04 1.64 1.37 3h23B1 LEU 214 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.55 3h23B1 LEU 214 HG 0.05 -0.01 -0.35 -0.04 1.64 1.29 3h23B1 LEU 214 HD13 -0.21 0.01 -0.24 -0.04 0.93 0.45 3h23B1 LEU 214 HD23 -0.04 -0.04 -0.41 -0.04 0.89 0.36 3h23B1 LEU 215 H 0.10 0.72 0.28 -0.55 8.37 8.91 3h23B1 LEU 215 HA 0.04 0.12 1.06 -0.75 4.35 4.82 3h23B1 LEU 215 HB2 0.06 0.07 -0.07 -0.04 1.64 1.67 3h23B1 LEU 215 HB3 0.07 0.02 0.16 -0.04 1.64 1.84 3h23B1 LEU 215 HG 0.07 -0.11 -0.29 -0.04 1.64 1.27 3h23B1 LEU 215 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 3h23B1 LEU 215 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 3h23B1 GLY 216 H 0.04 0.19 0.09 -0.55 8.43 8.21 3h23B1 GLY 216 HA2 0.06 0.20 1.01 -0.51 4.01 4.76 3h23B1 GLY 216 HA3 0.06 0.06 0.36 -0.51 4.01 3.97 3h23B1 THR 217 H 0.10 0.13 0.14 -0.55 8.28 8.10 3h23B1 THR 217 HA 0.21 0.24 0.85 -0.75 4.39 4.94 3h23B1 THR 217 HB 0.35 -0.05 0.05 -0.04 4.32 4.63 3h23B1 THR 217 HG23 0.17 0.00 -0.23 -0.04 1.22 1.12 3h23B1 SER 218 H 0.11 0.12 0.16 -0.55 8.46 8.30 3h23B1 SER 218 HA 0.11 -0.04 0.29 -0.75 4.49 4.10 3h23B1 SER 218 HB2 0.09 0.11 0.32 -0.04 3.95 4.42 3h23B1 SER 218 HB3 0.11 0.13 0.20 -0.04 3.93 4.34 3h23B1 ARG 219 H 0.05 0.09 0.19 -0.55 8.46 8.24 3h23B1 ARG 219 HA -0.01 -0.00 0.36 -0.75 4.34 3.92 3h23B1 ARG 219 HB2 -0.07 0.13 -0.08 -0.04 1.90 1.84 3h23B1 ARG 219 HB3 -0.08 0.07 0.22 -0.04 1.80 1.96 3h23B1 ARG 219 HG2 -0.05 -0.02 -0.01 -0.04 1.67 1.55 3h23B1 ARG 219 HG3 0.04 -0.20 -0.15 -0.04 1.67 1.33 3h23B1 ARG 219 HD2 -0.83 0.01 -0.08 -0.04 3.22 2.28 3h23B1 ARG 219 HD3 -0.25 0.12 -0.00 -0.04 3.22 3.05 3h23B1 LYS 220 H 0.09 0.44 -0.22 -0.55 8.42 8.18 3h23B1 LYS 220 HA 0.07 0.14 0.52 -0.75 4.32 4.30 3h23B1 LYS 220 HB2 0.38 0.04 0.07 -0.04 1.87 2.31 3h23B1 LYS 220 HB3 0.25 -0.14 0.05 -0.04 1.79 1.91 3h23B1 LYS 220 HG2 0.10 0.03 -0.14 -0.04 1.46 1.40 3h23B1 LYS 220 HG3 0.17 0.05 -0.48 -0.04 1.46 1.16 3h23B1 LYS 220 HD2 0.12 0.01 -0.08 -0.04 1.69 1.70 3h23B1 LYS 220 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3h23B1 LYS 220 HE2 0.05 -0.05 -0.09 -0.04 2.99 2.86 3h23B1 LYS 220 HE3 0.12 -0.09 -0.26 -0.04 2.99 2.72 3h23B1 SER 221 H 0.06 0.23 0.19 -0.55 8.46 8.40 3h23B1 SER 221 HA 0.04 0.09 0.45 -0.75 4.49 4.31 3h23B1 SER 221 HB2 0.02 0.08 0.18 -0.04 3.95 4.18 3h23B1 SER 221 HB3 0.06 0.00 0.09 -0.04 3.93 4.04 3h23B1 PHE 222 H 0.47 0.12 -0.29 -0.55 8.34 8.09 3h23B1 PHE 222 HA 0.05 0.10 0.56 -0.75 4.62 4.57 3h23B1 PHE 222 HB2 0.02 0.08 0.12 -0.04 3.15 3.33 3h23B1 PHE 222 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.03 3h23B1 PHE 222 HD2 0.01 -0.04 -0.12 -0.04 7.28 7.10 3h23B1 PHE 222 HE2 0.02 0.06 -0.07 -0.04 7.38 7.35 3h23B1 PHE 222 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 3h23B1 ILE 223 H -0.42 0.33 -0.19 -0.55 8.25 7.42 3h23B1 ILE 223 HA -0.40 0.10 0.55 -0.75 4.18 3.67 3h23B1 ILE 223 HB -0.21 0.24 0.06 -0.04 1.89 1.93 3h23B1 ILE 223 HG12 -0.48 0.07 -0.11 -0.04 1.49 0.92 3h23B1 ILE 223 HG13 -1.24 -0.08 -0.05 -0.04 1.21 -0.20 3h23B1 ILE 223 HG23 -0.14 -0.00 -0.15 -0.04 0.93 0.60 3h23B1 ILE 223 HD13 -0.13 -0.03 -0.09 -0.04 0.88 0.59 3h23B1 GLY 224 H -0.07 0.29 -0.14 -0.55 8.43 7.97 3h23B1 GLY 224 HA2 -0.04 0.02 0.51 -0.51 4.01 3.99 3h23B1 GLY 224 HA3 -0.01 0.11 0.28 -0.51 4.01 3.89 3h23B1 HIS 225 H 0.11 0.27 -0.28 -0.55 8.41 7.97 3h23B1 HIS 225 HA -0.00 0.09 0.47 -0.75 4.63 4.43 3h23B1 HIS 225 HB2 0.03 -0.02 0.09 -0.04 3.26 3.32 3h23B1 HIS 225 HB3 0.04 0.02 0.16 -0.04 3.20 3.37 3h23B1 HIS 225 HD2 0.01 0.00 0.02 -0.04 6.97 6.97 3h23B1 HIS 225 HE1 0.03 -0.02 -0.09 -0.04 7.75 7.63 3h23B1 VAL 226 H -0.01 0.26 -0.26 -0.55 8.24 7.68 3h23B1 VAL 226 HA -0.18 0.06 0.53 -0.75 4.13 3.80 3h23B1 VAL 226 HB -0.09 0.00 0.20 -0.04 2.12 2.20 3h23B1 VAL 226 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.75 3h23B1 VAL 226 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 3h23B1 LEU 227 H -0.08 0.55 -0.01 -0.55 8.37 8.29 3h23B1 LEU 227 HA -0.06 0.13 0.47 -0.75 4.35 4.13 3h23B1 LEU 227 HB2 -0.06 -0.01 -0.00 -0.04 1.64 1.52 3h23B1 LEU 227 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 3h23B1 LEU 227 HG -0.09 0.02 0.03 -0.04 1.64 1.56 3h23B1 LEU 227 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 3h23B1 LEU 227 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.73 3h23B1 ASP 228 H -0.07 0.31 -0.26 -0.55 8.40 7.83 3h23B1 ASP 228 HA -0.04 0.11 0.33 -0.75 4.63 4.28 3h23B1 ASP 228 HB2 -0.06 0.04 -0.15 -0.04 2.71 2.50 3h23B1 ASP 228 HB3 -0.04 0.10 0.30 -0.04 2.70 3.02 3h23B1 LEU 229 H -0.03 0.18 0.11 -0.55 8.37 8.07 3h23B1 LEU 229 HA -0.03 0.21 0.82 -0.75 4.35 4.60 3h23B1 LEU 229 HB2 -0.04 -0.12 -0.10 -0.04 1.64 1.34 3h23B1 LEU 229 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.50 3h23B1 LEU 229 HG -0.03 0.18 -0.59 -0.04 1.64 1.15 3h23B1 LEU 229 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 3h23B1 LEU 229 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.88 3h23B1 PRO 230 HA -0.02 0.13 0.53 -0.51 4.44 4.57 3h23B1 PRO 230 HB2 -0.02 -0.10 0.03 -0.04 2.28 2.15 3h23B1 PRO 230 HB3 -0.02 0.10 0.11 -0.04 2.02 2.18 3h23B1 PRO 230 HG2 -0.02 -0.06 0.01 -0.04 2.03 1.92 3h23B1 PRO 230 HG3 -0.02 0.11 0.05 -0.04 2.03 2.14 3h23B1 PRO 230 HD2 -0.02 0.14 0.22 -0.04 3.68 3.98 3h23B1 PRO 230 HD3 -0.02 0.21 0.11 -0.04 3.65 3.91 3h23B1 VAL 231 H -0.02 0.18 0.14 -0.55 8.24 7.98 3h23B1 VAL 231 HA -0.04 0.12 0.16 -0.75 4.13 3.61 3h23B1 VAL 231 HB -0.03 0.03 0.13 -0.04 2.12 2.20 3h23B1 VAL 231 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.88 3h23B1 VAL 231 HG23 -0.07 0.05 0.04 -0.04 0.95 0.93 3h23B1 GLU 232 H -0.03 0.08 -0.30 -0.55 8.60 7.80 3h23B1 GLU 232 HA -0.05 0.17 0.74 -0.75 4.29 4.39 3h23B1 GLU 232 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 3h23B1 GLU 232 HB3 -0.04 0.00 0.03 -0.04 1.99 1.95 3h23B1 GLU 232 HG2 -0.02 0.05 -0.22 -0.04 2.34 2.10 3h23B1 GLU 232 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.30 3h23B1 GLU 233 H -0.03 0.54 -0.34 -0.55 8.60 8.22 3h23B1 GLU 233 HA -0.03 0.16 0.83 -0.75 4.29 4.51 3h23B1 GLU 233 HB2 -0.03 0.10 0.04 -0.04 2.09 2.16 3h23B1 GLU 233 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.10 3h23B1 GLU 233 HG2 -0.02 -0.09 -0.18 -0.04 2.34 2.01 3h23B1 GLU 233 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 3h23B1 ARG 234 H -0.04 0.26 -0.35 -0.55 8.46 7.78 3h23B1 ARG 234 HA -0.04 0.20 0.77 -0.75 4.34 4.50 3h23B1 ARG 234 HB2 -0.04 0.18 0.05 -0.04 1.90 2.04 3h23B1 ARG 234 HB3 -0.05 -0.14 0.11 -0.04 1.80 1.67 3h23B1 ARG 234 HG2 -0.06 0.02 -0.30 -0.04 1.67 1.29 3h23B1 ARG 234 HG3 -0.04 0.17 -0.38 -0.04 1.67 1.37 3h23B1 ARG 234 HD2 -0.04 0.10 -0.15 -0.04 3.22 3.09 3h23B1 ARG 234 HD3 -0.06 -0.11 -0.22 -0.04 3.22 2.79 3h23B1 LEU 235 H -0.02 0.24 -0.21 -0.55 8.37 7.83 3h23B1 LEU 235 HA 0.00 0.04 0.40 -0.75 4.35 4.03 3h23B1 LEU 235 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 3h23B1 LEU 235 HB3 -0.01 0.03 0.07 -0.04 1.64 1.70 3h23B1 LEU 235 HG 0.01 -0.07 0.04 -0.04 1.64 1.58 3h23B1 LEU 235 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 3h23B1 LEU 235 HD23 0.00 0.00 -0.18 -0.04 0.89 0.68 3h23B1 GLU 236 H -0.02 0.16 -0.08 -0.55 8.60 8.12 3h23B1 GLU 236 HA -0.01 0.11 0.46 -0.75 4.29 4.09 3h23B1 GLU 236 HB2 -0.02 0.02 0.04 -0.04 2.09 2.08 3h23B1 GLU 236 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 3h23B1 GLU 236 HG2 -0.01 0.09 0.00 -0.04 2.34 2.38 3h23B1 GLU 236 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 3h23B1 GLY 237 H -0.04 0.12 -0.21 -0.55 8.43 7.75 3h23B1 GLY 237 HA2 -0.06 0.11 0.43 -0.51 4.01 3.98 3h23B1 GLY 237 HA3 -0.09 0.06 0.24 -0.51 4.01 3.71 3h23B1 THR 238 H -0.03 0.48 -0.29 -0.55 8.28 7.89 3h23B1 THR 238 HA -0.01 0.01 0.50 -0.75 4.39 4.13 3h23B1 THR 238 HB 0.02 0.22 0.19 -0.04 4.32 4.70 3h23B1 THR 238 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.11 3h23B1 GLY 239 H 0.00 0.63 0.02 -0.55 8.43 8.53 3h23B1 GLY 239 HA2 0.02 -0.02 0.41 -0.51 4.01 3.91 3h23B1 GLY 239 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 3h23B1 ALA 240 H -0.01 0.44 -0.29 -0.55 8.40 8.00 3h23B1 ALA 240 HA 0.01 0.06 0.52 -0.75 4.34 4.17 3h23B1 ALA 240 HB3 -0.01 0.06 0.07 -0.04 1.41 1.48 3h23B1 THR 241 H 0.01 0.36 -0.21 -0.55 8.28 7.89 3h23B1 THR 241 HA 0.07 0.10 0.44 -0.75 4.39 4.24 3h23B1 THR 241 HB 0.18 -0.04 0.02 -0.04 4.32 4.44 3h23B1 THR 241 HG23 0.02 0.09 0.03 -0.04 1.22 1.32 3h23B1 VAL 242 H 0.04 0.46 -0.11 -0.55 8.24 8.08 3h23B1 VAL 242 HA 0.05 0.01 0.45 -0.75 4.13 3.89 3h23B1 VAL 242 HB 0.03 0.07 0.14 -0.04 2.12 2.33 3h23B1 VAL 242 HG13 0.03 0.02 -0.15 -0.04 0.97 0.82 3h23B1 VAL 242 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 3h23B1 CYS 243 H 0.03 0.57 -0.15 -0.55 8.50 8.40 3h23B1 CYS 243 HA 0.02 0.04 0.32 -0.75 4.58 4.21 3h23B1 CYS 243 HB2 0.02 0.06 0.14 -0.04 2.97 3.15 3h23B1 CYS 243 HB3 0.01 -0.00 -0.06 -0.04 2.97 2.88 3h23B1 LEU 244 H 0.03 0.53 -0.15 -0.55 8.37 8.23 3h23B1 LEU 244 HA 0.02 0.05 0.51 -0.75 4.35 4.18 3h23B1 LEU 244 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 3h23B1 LEU 244 HB3 0.05 0.02 0.10 -0.04 1.64 1.76 3h23B1 LEU 244 HG 0.03 0.02 -0.12 -0.04 1.64 1.53 3h23B1 LEU 244 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 3h23B1 LEU 244 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3h23B1 GLY 245 H 0.04 0.44 -0.33 -0.55 8.43 8.03 3h23B1 GLY 245 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 3h23B1 GLY 245 HA3 0.05 0.01 0.28 -0.51 4.01 3.85 3h23B1 ILE 246 H 0.03 0.48 -0.21 -0.55 8.25 8.00 3h23B1 ILE 246 HA 0.03 0.06 0.56 -0.75 4.18 4.08 3h23B1 ILE 246 HB 0.02 0.05 0.11 -0.04 1.89 2.03 3h23B1 ILE 246 HG12 0.02 0.07 -0.06 -0.04 1.49 1.48 3h23B1 ILE 246 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.17 3h23B1 ILE 246 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 3h23B1 ILE 246 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3h23B1 GLU 247 H 0.02 0.55 0.01 -0.55 8.60 8.63 3h23B1 GLU 247 HA 0.01 0.07 0.59 -0.75 4.29 4.20 3h23B1 GLU 247 HB2 0.01 0.11 0.18 -0.04 2.09 2.36 3h23B1 GLU 247 HB3 0.02 0.09 0.05 -0.04 1.99 2.10 3h23B1 GLU 247 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 3h23B1 GLU 247 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 3h23B1 LYS 248 H 0.03 0.36 -0.38 -0.55 8.42 7.88 3h23B1 LYS 248 HA 0.02 0.15 0.85 -0.75 4.32 4.58 3h23B1 LYS 248 HB2 0.03 0.09 0.07 -0.04 1.87 2.02 3h23B1 LYS 248 HB3 0.02 -0.17 0.01 -0.04 1.79 1.61 3h23B1 LYS 248 HG2 0.01 -0.08 0.03 -0.04 1.46 1.37 3h23B1 LYS 248 HG3 0.02 0.05 -0.13 -0.04 1.46 1.35 3h23B1 LYS 248 HD2 0.02 0.07 -0.04 -0.04 1.69 1.70 3h23B1 LYS 248 HD3 0.01 -0.29 -0.04 -0.04 1.68 1.33 3h23B1 LYS 248 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3h23B1 LYS 248 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 3h23B1 GLY 249 H 0.03 0.33 -0.42 -0.55 8.43 7.83 3h23B1 GLY 249 HA2 0.05 0.10 0.20 -0.51 4.01 3.84 3h23B1 GLY 249 HA3 0.05 0.11 0.57 -0.51 4.01 4.23 3h23B1 CYS 250 H 0.05 0.39 0.10 -0.55 8.50 8.49 3h23B1 CYS 250 HA 0.11 0.00 0.59 -0.75 4.58 4.52 3h23B1 CYS 250 HB2 0.10 0.06 0.01 -0.04 2.97 3.10 3h23B1 CYS 250 HB3 0.07 0.00 -0.06 -0.04 2.97 2.94 3h23B1 GLU 251 H 0.10 0.36 0.43 -0.55 8.60 8.93 3h23B1 GLU 251 HA -0.11 0.26 0.87 -0.75 4.29 4.56 3h23B1 GLU 251 HB2 -0.20 -0.12 0.16 -0.04 2.09 1.90 3h23B1 GLU 251 HB3 -0.72 0.00 0.09 -0.04 1.99 1.32 3h23B1 GLU 251 HG2 -0.38 -0.03 0.09 -0.04 2.34 1.98 3h23B1 GLU 251 HG3 0.05 0.16 0.07 -0.04 2.34 2.58 3h23B1 PHE 252 H 0.22 0.34 0.31 -0.55 8.34 8.66 3h23B1 PHE 252 HA -0.00 0.34 1.10 -0.75 4.62 5.31 3h23B1 PHE 252 HB2 -0.02 -0.17 0.01 -0.04 3.15 2.93 3h23B1 PHE 252 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.97 3h23B1 PHE 252 HD2 -0.04 -0.02 -0.25 -0.04 7.28 6.93 3h23B1 PHE 252 HE2 -0.12 0.03 -0.16 -0.04 7.38 7.09 3h23B1 PHE 252 HZ -0.13 0.06 -0.12 -0.04 7.32 7.08 3h23B1 VAL 253 H 0.14 0.67 0.32 -0.55 8.24 8.82 3h23B1 VAL 253 HA 0.09 0.16 0.92 -0.75 4.13 4.54 3h23B1 VAL 253 HB 0.06 -0.06 -0.02 -0.04 2.12 2.05 3h23B1 VAL 253 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 3h23B1 VAL 253 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 3h23B1 ARG 254 H 0.05 0.70 0.29 -0.55 8.46 8.95 3h23B1 ARG 254 HA 0.00 0.33 0.86 -0.75 4.34 4.78 3h23B1 ARG 254 HB2 -0.01 0.00 -0.15 -0.04 1.90 1.71 3h23B1 ARG 254 HB3 0.01 -0.11 0.12 -0.04 1.80 1.78 3h23B1 ARG 254 HG2 -0.06 -0.04 -0.29 -0.04 1.67 1.23 3h23B1 ARG 254 HG3 -0.04 0.09 -0.17 -0.04 1.67 1.51 3h23B1 ARG 254 HD2 -0.04 0.01 -0.18 -0.04 3.22 2.97 3h23B1 ARG 254 HD3 -0.01 -0.05 -0.13 -0.04 3.22 2.99 3h23B1 VAL 255 H -0.04 0.74 0.30 -0.55 8.24 8.68 3h23B1 VAL 255 HA 0.00 0.02 0.85 -0.75 4.13 4.25 3h23B1 VAL 255 HB 0.04 -0.16 -0.11 -0.04 2.12 1.86 3h23B1 VAL 255 HG13 0.03 0.02 -0.41 -0.04 0.97 0.57 3h23B1 VAL 255 HG23 0.00 0.05 -0.31 -0.04 0.95 0.65 3h23B1 HIS 256 H 0.16 0.07 0.14 -0.55 8.41 8.22 3h23B1 HIS 256 HA 0.05 0.22 0.89 -0.75 4.63 5.03 3h23B1 HIS 256 HB2 0.03 -0.06 0.04 -0.04 3.26 3.22 3h23B1 HIS 256 HB3 0.04 0.06 0.04 -0.04 3.20 3.30 3h23B1 HIS 256 HD2 0.05 0.06 -0.04 -0.04 6.97 6.99 3h23B1 HIS 256 HE1 0.04 0.15 -0.11 -0.04 7.75 7.78 3h23B1 ASP 257 H 0.10 0.04 -0.08 -0.55 8.40 7.91 3h23B1 ASP 257 HA 0.07 0.22 0.63 -0.75 4.63 4.78 3h23B1 ASP 257 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 3h23B1 ASP 257 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 3h23B1 VAL 258 H 0.03 0.34 0.05 -0.55 8.24 8.11 3h23B1 VAL 258 HA -0.01 0.05 0.11 -0.75 4.13 3.52 3h23B1 VAL 258 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 3h23B1 VAL 258 HG13 -0.07 0.09 -0.33 -0.04 0.97 0.61 3h23B1 VAL 258 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.78 3h23B1 LYS 259 H 0.00 0.06 -0.02 -0.55 8.42 7.91 3h23B1 LYS 259 HA -0.01 0.42 0.50 -0.75 4.32 4.47 3h23B1 LYS 259 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 3h23B1 LYS 259 HB3 0.01 -0.16 0.11 -0.04 1.79 1.71 3h23B1 LYS 259 HG2 0.00 -0.03 -0.21 -0.04 1.46 1.17 3h23B1 LYS 259 HG3 -0.00 0.12 0.04 -0.04 1.46 1.57 3h23B1 LYS 259 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 3h23B1 LYS 259 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 3h23B1 LYS 259 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 3h23B1 LYS 259 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 3h23B1 GLU 260 H 0.01 0.02 -0.21 -0.55 8.60 7.87 3h23B1 GLU 260 HA 0.01 0.09 0.34 -0.75 4.29 3.97 3h23B1 GLU 260 HB2 0.02 -0.01 0.05 -0.04 2.09 2.10 3h23B1 GLU 260 HB3 0.01 0.01 -0.03 -0.04 1.99 1.94 3h23B1 GLU 260 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 3h23B1 GLU 260 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 3h23B1 MET 261 H 0.01 0.43 -0.21 -0.55 8.47 8.16 3h23B1 MET 261 HA 0.02 -0.02 0.40 -0.75 4.52 4.16 3h23B1 MET 261 HB2 0.01 0.10 -0.01 -0.04 2.15 2.21 3h23B1 MET 261 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 3h23B1 MET 261 HG2 0.03 0.15 0.10 -0.04 2.63 2.87 3h23B1 MET 261 HG3 0.04 -0.18 -0.06 -0.04 2.56 2.32 3h23B1 MET 261 HE3 0.02 -0.03 -0.03 -0.04 2.10 2.02 3h23B1 SER 262 H -0.00 0.71 -0.04 -0.55 8.46 8.58 3h23B1 SER 262 HA 0.01 0.02 0.60 -0.75 4.49 4.37 3h23B1 SER 262 HB2 -0.01 0.19 0.27 -0.04 3.95 4.36 3h23B1 SER 262 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 3h23B1 ARG 263 H 0.00 0.50 -0.07 -0.55 8.46 8.34 3h23B1 ARG 263 HA 0.01 0.07 0.54 -0.75 4.34 4.20 3h23B1 ARG 263 HB2 0.00 0.09 0.14 -0.04 1.90 2.10 3h23B1 ARG 263 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 3h23B1 ARG 263 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 3h23B1 ARG 263 HG3 0.00 0.15 0.09 -0.04 1.67 1.87 3h23B1 ARG 263 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 3h23B1 ARG 263 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 3h23B1 MET 264 H 0.01 0.42 -0.10 -0.55 8.47 8.25 3h23B1 MET 264 HA 0.01 0.05 0.50 -0.75 4.52 4.32 3h23B1 MET 264 HB2 0.01 0.04 0.09 -0.04 2.15 2.26 3h23B1 MET 264 HB3 0.01 -0.03 0.02 -0.04 2.03 1.99 3h23B1 MET 264 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 3h23B1 MET 264 HG3 0.01 0.28 0.06 -0.04 2.56 2.86 3h23B1 MET 264 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 3h23B1 ALA 265 H 0.02 0.63 -0.12 -0.55 8.40 8.38 3h23B1 ALA 265 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 3h23B1 ALA 265 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 3h23B1 LYS 266 H 0.02 0.51 -0.19 -0.55 8.42 8.20 3h23B1 LYS 266 HA 0.01 0.03 0.54 -0.75 4.32 4.15 3h23B1 LYS 266 HB2 0.02 0.12 0.17 -0.04 1.87 2.13 3h23B1 LYS 266 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 3h23B1 LYS 266 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.33 3h23B1 LYS 266 HG3 0.01 -0.01 0.09 -0.04 1.46 1.52 3h23B1 LYS 266 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3h23B1 LYS 266 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3h23B1 LYS 266 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 3h23B1 LYS 266 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 3h23B1 MET 267 H 0.01 0.40 -0.19 -0.55 8.47 8.14 3h23B1 MET 267 HA 0.00 0.04 0.55 -0.75 4.52 4.36 3h23B1 MET 267 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 3h23B1 MET 267 HB3 0.01 0.02 0.17 -0.04 2.03 2.18 3h23B1 MET 267 HG2 0.00 -0.04 0.01 -0.04 2.63 2.56 3h23B1 MET 267 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.44 3h23B1 MET 267 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 3h23B1 MET 268 H 0.01 0.62 -0.01 -0.55 8.47 8.53 3h23B1 MET 268 HA 0.01 -0.02 0.42 -0.75 4.52 4.18 3h23B1 MET 268 HB2 0.01 0.12 0.19 -0.04 2.15 2.43 3h23B1 MET 268 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.93 3h23B1 MET 268 HG2 0.01 0.14 0.06 -0.04 2.63 2.80 3h23B1 MET 268 HG3 0.01 -0.07 0.03 -0.04 2.56 2.50 3h23B1 MET 268 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 3h23B1 ASP 269 H 0.00 0.70 -0.05 -0.55 8.40 8.50 3h23B1 ASP 269 HA -0.00 -0.01 0.42 -0.75 4.63 4.28 3h23B1 ASP 269 HB2 -0.00 0.10 0.19 -0.04 2.71 2.96 3h23B1 ASP 269 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 3h23B1 ALA 270 H 0.00 0.49 -0.21 -0.55 8.40 8.14 3h23B1 ALA 270 HA -0.00 0.00 0.46 -0.75 4.34 4.05 3h23B1 ALA 270 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3h23B1 MET 271 H 0.00 0.42 -0.12 -0.55 8.47 8.22 3h23B1 MET 271 HA -0.00 0.03 0.43 -0.75 4.52 4.22 3h23B1 MET 271 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 3h23B1 MET 271 HB3 0.00 -0.05 -0.00 -0.04 2.03 1.93 3h23B1 MET 271 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.57 3h23B1 MET 271 HG3 0.00 0.12 0.04 -0.04 2.56 2.68 3h23B1 MET 271 HE3 0.00 -0.00 -0.15 -0.04 2.10 1.90 3h23B1 ILE 272 H -0.00 0.58 0.05 -0.55 8.25 8.33 3h23B1 ILE 272 HA -0.00 0.06 0.59 -0.75 4.18 4.07 3h23B1 ILE 272 HB -0.00 0.01 0.10 -0.04 1.89 1.96 3h23B1 ILE 272 HG12 0.00 0.13 -0.11 -0.04 1.49 1.46 3h23B1 ILE 272 HG13 -0.00 -0.05 -0.16 -0.04 1.21 0.96 3h23B1 ILE 272 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 3h23B1 ILE 272 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 3h23B1 GLY 273 H -0.00 0.27 -0.44 -0.55 8.43 7.71 3h23B1 GLY 273 HA2 -0.01 0.03 0.24 -0.51 4.01 3.77 3h23B1 GLY 273 HA3 -0.01 0.05 0.38 -0.51 4.01 3.91 3h23B1 LYS 274 H -0.01 0.26 -0.08 -0.55 8.42 8.04 3h23B1 LYS 274 HA -0.01 0.15 0.43 -0.75 4.32 4.13 3h23B1 LYS 274 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 3h23B1 LYS 274 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 3h23B1 LYS 274 HG2 -0.02 0.03 -0.39 -0.04 1.46 1.05 3h23B1 LYS 274 HG3 -0.00 0.05 -0.08 -0.04 1.46 1.40 3h23B1 LYS 274 HD2 0.00 0.01 -0.10 -0.04 1.69 1.55 3h23B1 LYS 274 HD3 -0.01 -0.17 -0.16 -0.04 1.68 1.29 3h23B1 LYS 274 HE2 -0.03 0.05 -0.37 -0.04 2.99 2.60 3h23B1 LYS 274 HE3 0.03 0.04 -0.11 -0.04 2.99 2.91