============================================================================= 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 -79.235 59.707 150.586 -99.200 -91.000 TRP6 2 1.020 -77.412 60.553 151.802 -99.200 -91.000 TYR 4 0.840 -79.143 65.947 150.958 -99.200 -91.000 TYR 11 0.840 -81.992 70.002 134.093 -99.200 -91.000 TYR 35 0.840 -72.175 70.306 112.434 -99.200 -91.000 HIS 44 0.900 -71.267 59.382 123.879 -99.200 -91.000 HIS 54 0.900 -80.971 58.525 136.029 -99.200 -91.000 TYR 93 0.840 -56.554 68.901 137.589 -99.200 -91.000 HIS 107 0.900 -77.156 71.867 134.858 -99.200 -91.000 TRP 113 1.040 -55.575 65.782 141.192 -99.200 -91.000 TRP6 113 1.020 -54.092 64.460 142.520 -99.200 -91.000 HIS 127 0.900 -70.303 83.668 143.268 -99.200 -91.000 TYR 128 0.840 -70.522 80.563 139.686 -99.200 -91.000 HIS 136 0.900 -58.122 58.228 148.260 -99.200 -91.000 TYR 143 0.840 -53.533 54.075 149.886 -99.200 -91.000 TYR 155 0.840 -64.601 62.586 157.827 -99.200 -91.000 PHE 179 1.000 -58.528 58.649 138.956 -99.200 -91.000 TYR 201 0.840 -70.718 64.858 153.569 -99.200 -91.000 PHE 212 1.000 -61.407 47.646 139.342 -99.200 -91.000 HIS 215 0.900 -53.899 42.284 137.742 -99.200 -91.000 PHE 242 1.000 -74.948 60.969 142.749 -99.200 -91.000 HIS 246 0.900 -66.193 54.765 129.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2nB1 LYS 2 HA -0.16 -0.06 0.17 -0.75 4.32 3.51 3h2nB1 LYS 2 HB2 -0.17 -0.01 0.03 -0.04 1.87 1.67 3h2nB1 LYS 2 HB3 -0.16 -0.00 0.04 -0.04 1.79 1.63 3h2nB1 LYS 2 HG2 -0.99 0.00 -0.49 -0.04 1.46 -0.06 3h2nB1 LYS 2 HG3 -0.49 -0.04 -0.10 -0.04 1.46 0.79 3h2nB1 LYS 2 HD2 -0.24 -0.00 -0.04 -0.04 1.69 1.37 3h2nB1 LYS 2 HD3 -0.25 0.04 -0.05 -0.04 1.68 1.38 3h2nB1 LYS 2 HE2 -1.12 -0.03 -0.10 -0.04 2.99 1.70 3h2nB1 LYS 2 HE3 -0.42 -0.02 -0.06 -0.04 2.99 2.44 3h2nB1 TRP 3 H 0.04 0.10 0.07 -0.55 7.97 7.63 3h2nB1 TRP 3 HA -0.05 0.12 0.83 -0.75 4.62 4.77 3h2nB1 TRP 3 HB2 -0.19 -0.07 0.10 -0.04 3.23 3.03 3h2nB1 TRP 3 HB3 -0.39 0.00 0.12 -0.04 3.23 2.92 3h2nB1 TRP 3 HD1 -0.13 0.10 -0.10 -0.04 7.22 7.05 3h2nB1 TRP 3 HE1 -0.07 0.04 -0.01 -0.04 10.20 10.12 3h2nB1 TRP 3 HE3 0.05 -0.10 0.09 -0.04 7.59 7.59 3h2nB1 TRP 3 HZ2 0.02 -0.01 -0.19 -0.04 7.44 7.23 3h2nB1 TRP 3 HZ3 0.14 0.15 0.03 -0.04 7.13 7.41 3h2nB1 TRP 3 HH2 0.06 -0.06 -0.63 -0.04 7.19 6.52 3h2nB1 ASP 4 H 0.36 0.13 0.14 -0.55 8.40 8.49 3h2nB1 ASP 4 HA 0.12 0.28 0.94 -0.75 4.63 5.21 3h2nB1 ASP 4 HB2 0.10 -0.03 0.16 -0.04 2.71 2.89 3h2nB1 ASP 4 HB3 0.08 0.07 -0.08 -0.04 2.70 2.72 3h2nB1 TYR 5 H 0.10 0.13 -0.06 -0.55 8.29 7.91 3h2nB1 TYR 5 HA 0.06 0.12 0.50 -0.75 4.56 4.48 3h2nB1 TYR 5 HB2 0.04 0.09 0.16 -0.04 3.06 3.31 3h2nB1 TYR 5 HB3 0.07 0.02 -0.03 -0.04 2.98 3.00 3h2nB1 TYR 5 HD2 0.10 0.08 -0.10 -0.04 7.15 7.19 3h2nB1 TYR 5 HE2 0.17 0.12 0.03 -0.04 6.85 7.13 3h2nB1 ASP 6 H 0.11 0.13 0.10 -0.55 8.40 8.20 3h2nB1 ASP 6 HA -0.13 0.09 0.95 -0.75 4.63 4.78 3h2nB1 ASP 6 HB2 0.04 0.01 -0.25 -0.04 2.71 2.46 3h2nB1 ASP 6 HB3 -0.02 0.07 -0.23 -0.04 2.70 2.48 3h2nB1 LEU 7 H -0.05 0.73 0.28 -0.55 8.37 8.79 3h2nB1 LEU 7 HA 0.12 0.15 0.65 -0.75 4.35 4.53 3h2nB1 LEU 7 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 3h2nB1 LEU 7 HB3 0.05 -0.11 0.11 -0.04 1.64 1.65 3h2nB1 LEU 7 HG 0.14 -0.03 -0.06 -0.04 1.64 1.65 3h2nB1 LEU 7 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.78 3h2nB1 LEU 7 HD23 0.10 0.03 0.02 -0.04 0.89 1.00 3h2nB1 ARG 8 H 0.09 0.25 0.21 -0.55 8.46 8.46 3h2nB1 ARG 8 HA 0.05 0.11 0.79 -0.75 4.34 4.53 3h2nB1 ARG 8 HB2 0.06 0.03 0.19 -0.04 1.90 2.14 3h2nB1 ARG 8 HB3 0.04 0.02 0.03 -0.04 1.80 1.86 3h2nB1 ARG 8 HG2 0.08 0.10 -0.07 -0.04 1.67 1.74 3h2nB1 ARG 8 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 3h2nB1 ARG 8 HD2 0.04 0.02 -0.16 -0.04 3.22 3.08 3h2nB1 ARG 8 HD3 0.05 -0.06 -0.10 -0.04 3.22 3.06 3h2nB1 CYS 9 H 0.05 0.68 0.15 -0.55 8.50 8.83 3h2nB1 CYS 9 HA 0.09 0.22 0.79 -0.75 4.58 4.93 3h2nB1 CYS 9 HB2 0.06 0.02 0.05 -0.04 2.97 3.06 3h2nB1 CYS 9 HB3 0.05 -0.07 0.08 -0.04 2.97 2.98 3h2nB1 GLY 10 H 0.06 0.18 -0.08 -0.55 8.43 8.05 3h2nB1 GLY 10 HA2 0.05 0.05 0.32 -0.51 4.01 3.91 3h2nB1 GLY 10 HA3 0.11 0.05 0.42 -0.51 4.01 4.08 3h2nB1 GLU 11 H -0.09 0.14 0.22 -0.55 8.60 8.34 3h2nB1 GLU 11 HA -0.15 0.10 0.66 -0.75 4.29 4.15 3h2nB1 GLU 11 HB2 -0.39 -0.02 0.07 -0.04 2.09 1.71 3h2nB1 GLU 11 HB3 -0.21 -0.03 0.11 -0.04 1.99 1.82 3h2nB1 GLU 11 HG2 -0.52 0.00 0.17 -0.04 2.34 1.95 3h2nB1 GLU 11 HG3 -1.90 0.01 -0.10 -0.04 2.34 0.30 3h2nB1 TYR 12 H -0.13 0.42 -0.17 -0.55 8.29 7.86 3h2nB1 TYR 12 HA -0.04 0.15 0.78 -0.75 4.56 4.70 3h2nB1 TYR 12 HB2 -0.16 -0.01 -0.02 -0.04 3.06 2.83 3h2nB1 TYR 12 HB3 -0.07 0.03 -0.00 -0.04 2.98 2.90 3h2nB1 TYR 12 HD2 -0.34 0.07 -0.03 -0.04 7.15 6.80 3h2nB1 TYR 12 HE2 -0.07 0.05 -0.13 -0.04 6.85 6.66 3h2nB1 THR 13 H 0.10 0.26 0.18 -0.55 8.28 8.27 3h2nB1 THR 13 HA 0.05 0.27 0.97 -0.75 4.39 4.92 3h2nB1 THR 13 HB 0.03 -0.04 0.07 -0.04 4.32 4.33 3h2nB1 THR 13 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 3h2nB1 LEU 14 H 0.02 0.87 0.23 -0.55 8.37 8.95 3h2nB1 LEU 14 HA -0.03 0.16 0.94 -0.75 4.35 4.67 3h2nB1 LEU 14 HB2 0.03 -0.04 0.11 -0.04 1.64 1.70 3h2nB1 LEU 14 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.57 3h2nB1 LEU 14 HG 0.03 -0.01 -0.29 -0.04 1.64 1.32 3h2nB1 LEU 14 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 3h2nB1 LEU 14 HD23 0.00 0.05 -0.02 -0.04 0.89 0.88 3h2nB1 ASN 15 H -0.06 0.22 0.06 -0.55 8.53 8.21 3h2nB1 ASN 15 HA -0.08 0.05 0.82 -0.75 4.76 4.80 3h2nB1 ASN 15 HB2 -0.04 0.07 0.11 -0.04 2.88 2.98 3h2nB1 ASN 15 HB3 -0.07 0.03 0.16 -0.04 2.79 2.87 3h2nB1 ASN 15 HD21 -0.01 0.07 0.01 -0.04 7.03 7.06 3h2nB1 ASN 15 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 3h2nB1 LEU 16 H -0.15 0.20 0.25 -0.55 8.37 8.13 3h2nB1 LEU 16 HA -0.27 0.22 0.66 -0.75 4.35 4.20 3h2nB1 LEU 16 HB2 -0.38 0.04 0.13 -0.04 1.64 1.38 3h2nB1 LEU 16 HB3 -0.55 0.01 0.18 -0.04 1.64 1.25 3h2nB1 LEU 16 HG -0.35 -0.03 0.00 -0.04 1.64 1.22 3h2nB1 LEU 16 HD13 -0.97 0.06 0.01 -0.04 0.93 -0.01 3h2nB1 LEU 16 HD23 -0.48 -0.00 -0.03 -0.04 0.89 0.34 3h2nB1 ASN 17 H -0.03 -0.06 -0.08 -0.55 8.53 7.81 3h2nB1 ASN 17 HA 0.07 0.27 0.95 -0.75 4.76 5.29 3h2nB1 ASN 17 HB2 0.02 -0.06 0.04 -0.04 2.88 2.84 3h2nB1 ASN 17 HB3 0.02 0.11 0.05 -0.04 2.79 2.93 3h2nB1 ASN 17 HD21 0.13 0.28 0.12 -0.04 7.03 7.52 3h2nB1 ASN 17 HD22 0.04 -0.06 0.02 -0.04 7.74 7.71 3h2nB1 GLU 18 H -0.05 -0.09 -0.07 -0.55 8.60 7.85 3h2nB1 GLU 18 HA -0.03 0.14 0.39 -0.75 4.29 4.04 3h2nB1 GLU 18 HB2 -0.08 -0.03 0.08 -0.04 2.09 2.02 3h2nB1 GLU 18 HB3 -0.06 0.03 -0.13 -0.04 1.99 1.79 3h2nB1 GLU 18 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 3h2nB1 GLU 18 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.25 3h2nB1 LYS 19 H -0.11 0.27 -0.18 -0.55 8.42 7.84 3h2nB1 LYS 19 HA -0.05 0.07 0.69 -0.75 4.32 4.28 3h2nB1 LYS 19 HB2 -0.05 0.01 0.02 -0.04 1.87 1.81 3h2nB1 LYS 19 HB3 -0.05 0.10 -0.45 -0.04 1.79 1.34 3h2nB1 LYS 19 HG2 -0.18 -0.10 -0.15 -0.04 1.46 0.98 3h2nB1 LYS 19 HG3 -0.28 0.07 -0.37 -0.04 1.46 0.84 3h2nB1 LYS 19 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 3h2nB1 LYS 19 HD3 -0.03 -0.00 -0.09 -0.04 1.68 1.51 3h2nB1 LYS 19 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.80 3h2nB1 LYS 19 HE3 -0.38 -0.02 -0.03 -0.04 2.99 2.51 3h2nB1 THR 20 H -0.04 0.07 0.06 -0.55 8.28 7.82 3h2nB1 THR 20 HA -0.12 0.23 0.67 -0.75 4.39 4.42 3h2nB1 THR 20 HB -0.00 -0.09 0.01 -0.04 4.32 4.21 3h2nB1 THR 20 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.87 3h2nB1 LEU 21 H -0.24 0.62 0.28 -0.55 8.37 8.48 3h2nB1 LEU 21 HA -0.17 0.13 0.67 -0.75 4.35 4.23 3h2nB1 LEU 21 HB2 -0.29 -0.02 0.14 -0.04 1.64 1.43 3h2nB1 LEU 21 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 3h2nB1 LEU 21 HG -0.35 0.17 -0.00 -0.04 1.64 1.41 3h2nB1 LEU 21 HD13 -0.47 0.00 -0.11 -0.04 0.93 0.31 3h2nB1 LEU 21 HD23 -0.41 0.01 -0.02 -0.04 0.89 0.43 3h2nB1 ILE 22 H 0.79 0.25 0.20 -0.55 8.25 8.94 3h2nB1 ILE 22 HA 0.11 0.16 0.73 -0.75 4.18 4.43 3h2nB1 ILE 22 HB -0.05 0.01 0.25 -0.04 1.89 2.06 3h2nB1 ILE 22 HG12 0.25 0.10 0.03 -0.04 1.49 1.83 3h2nB1 ILE 22 HG13 0.03 0.10 -0.04 -0.04 1.21 1.26 3h2nB1 ILE 22 HG23 -0.00 -0.03 -0.27 -0.04 0.93 0.59 3h2nB1 ILE 22 HD13 0.07 -0.03 -0.27 -0.04 0.88 0.61 3h2nB1 MET 23 H 0.08 0.74 0.33 -0.55 8.47 9.08 3h2nB1 MET 23 HA 0.02 0.23 0.99 -0.75 4.52 5.00 3h2nB1 MET 23 HB2 0.04 0.04 -0.14 -0.04 2.15 2.05 3h2nB1 MET 23 HB3 0.03 -0.06 -0.01 -0.04 2.03 1.94 3h2nB1 MET 23 HG2 -0.03 -0.05 -0.43 -0.04 2.63 2.08 3h2nB1 MET 23 HG3 -0.03 0.05 -0.30 -0.04 2.56 2.24 3h2nB1 MET 23 HE3 -0.11 0.02 -0.27 -0.04 2.10 1.70 3h2nB1 GLY 24 H -0.05 0.83 0.35 -0.55 8.43 9.02 3h2nB1 GLY 24 HA2 -0.06 0.13 0.55 -0.51 4.01 4.11 3h2nB1 GLY 24 HA3 -0.09 0.04 0.33 -0.51 4.01 3.77 3h2nB1 ILE 25 H -0.10 0.44 0.25 -0.55 8.25 8.29 3h2nB1 ILE 25 HA -0.09 0.14 0.78 -0.75 4.18 4.26 3h2nB1 ILE 25 HB -0.33 -0.06 0.03 -0.04 1.89 1.48 3h2nB1 ILE 25 HG12 -0.15 0.01 -0.21 -0.04 1.49 1.10 3h2nB1 ILE 25 HG13 -0.18 0.11 -0.16 -0.04 1.21 0.93 3h2nB1 ILE 25 HG23 -0.11 0.03 -0.17 -0.04 0.93 0.64 3h2nB1 ILE 25 HD13 -0.64 -0.02 -0.30 -0.04 0.88 -0.13 3h2nB1 LEU 26 H -0.05 0.51 0.24 -0.55 8.37 8.52 3h2nB1 LEU 26 HA -0.00 0.00 0.54 -0.75 4.35 4.14 3h2nB1 LEU 26 HB2 -0.04 0.07 0.02 -0.04 1.64 1.65 3h2nB1 LEU 26 HB3 0.01 -0.08 0.01 -0.04 1.64 1.53 3h2nB1 LEU 26 HG 0.09 0.08 -0.02 -0.04 1.64 1.74 3h2nB1 LEU 26 HD13 -0.07 0.07 0.03 -0.04 0.93 0.91 3h2nB1 LEU 26 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 3h2nB1 ASN 27 H 0.57 0.12 0.16 -0.55 8.53 8.84 3h2nB1 ASN 27 HA 0.09 0.02 0.49 -0.75 4.76 4.60 3h2nB1 ASN 27 HB2 0.04 -0.00 0.19 -0.04 2.88 3.07 3h2nB1 ASN 27 HB3 -0.02 -0.01 0.00 -0.04 2.79 2.73 3h2nB1 ASN 27 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.90 3h2nB1 ASN 27 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 3h2nB1 VAL 28 H 0.05 0.17 0.10 -0.55 8.24 8.01 3h2nB1 VAL 28 HA 0.02 0.17 0.83 -0.75 4.13 4.40 3h2nB1 VAL 28 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 3h2nB1 VAL 28 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3h2nB1 VAL 28 HG23 0.02 0.07 -0.12 -0.04 0.95 0.89 3h2nB1 THR 29 H 0.01 0.22 -0.12 -0.55 8.28 7.84 3h2nB1 THR 29 HA 0.01 0.23 0.91 -0.75 4.39 4.78 3h2nB1 THR 29 HB -0.01 0.00 0.12 -0.04 4.32 4.40 3h2nB1 THR 29 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 3h2nB1 PRO 30 HA 0.00 0.09 0.28 -0.51 4.44 4.30 3h2nB1 PRO 30 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 3h2nB1 PRO 30 HB3 0.01 0.09 0.06 -0.04 2.02 2.13 3h2nB1 PRO 30 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3h2nB1 PRO 30 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 3h2nB1 PRO 30 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 3h2nB1 PRO 30 HD3 0.01 0.15 -0.24 -0.04 3.65 3.53 3h2nB1 SER 34 HA 0.01 0.00 0.22 -0.75 4.49 3.97 3h2nB1 SER 34 HB2 0.01 -0.07 0.17 -0.04 3.95 4.03 3h2nB1 SER 34 HB3 0.01 -0.19 0.22 -0.04 3.93 3.93 3h2nB1 ASP 35 H 0.01 0.06 0.09 -0.55 8.40 8.00 3h2nB1 ASP 35 HA 0.00 0.07 0.24 -0.75 4.63 4.19 3h2nB1 GLY 36 H 0.01 -0.09 -0.24 -0.55 8.43 7.56 3h2nB1 GLY 36 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 3h2nB1 GLY 36 HA3 -0.00 0.24 0.69 -0.51 4.01 4.43 3h2nB1 GLY 37 H -0.00 0.09 0.14 -0.55 8.43 8.11 3h2nB1 GLY 37 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 3h2nB1 GLY 37 HA3 0.01 0.25 0.79 -0.51 4.01 4.55 3h2nB1 SER 38 H 0.01 -0.01 0.04 -0.55 8.46 7.96 3h2nB1 SER 38 HA 0.05 0.14 0.35 -0.75 4.49 4.27 3h2nB1 SER 38 HB2 0.05 -0.00 0.17 -0.04 3.95 4.13 3h2nB1 SER 38 HB3 0.03 0.06 0.14 -0.04 3.93 4.12 3h2nB1 TYR 39 H 0.17 0.16 0.20 -0.55 8.29 8.27 3h2nB1 TYR 39 HA 0.00 0.17 0.40 -0.75 4.56 4.39 3h2nB1 TYR 39 HB2 0.00 0.07 0.13 -0.04 3.06 3.22 3h2nB1 TYR 39 HB3 0.00 -0.02 0.11 -0.04 2.98 3.03 3h2nB1 TYR 39 HD2 0.00 0.00 -0.10 -0.04 7.15 7.01 3h2nB1 TYR 39 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 3h2nB1 ASN 40 H 0.10 0.05 -0.11 -0.55 8.53 8.02 3h2nB1 ASN 40 HA -0.03 0.14 0.44 -0.75 4.76 4.56 3h2nB1 ASN 40 HB2 0.04 0.00 0.07 -0.04 2.88 2.96 3h2nB1 ASN 40 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 3h2nB1 ASN 40 HD21 0.11 0.06 0.02 -0.04 7.03 7.17 3h2nB1 ASN 40 HD22 0.09 -0.05 0.07 -0.04 7.74 7.80 3h2nB1 GLU 41 H -0.01 0.02 -0.19 -0.55 8.60 7.87 3h2nB1 GLU 41 HA -0.03 0.13 0.41 -0.75 4.29 4.05 3h2nB1 GLU 41 HB2 -0.01 -0.10 0.12 -0.04 2.09 2.06 3h2nB1 GLU 41 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.98 3h2nB1 GLU 41 HG2 -0.01 0.20 0.10 -0.04 2.34 2.59 3h2nB1 GLU 41 HG3 -0.00 0.00 0.12 -0.04 2.34 2.42 3h2nB1 VAL 42 H -0.07 0.43 -0.15 -0.55 8.24 7.90 3h2nB1 VAL 42 HA -0.06 0.03 0.19 -0.75 4.13 3.54 3h2nB1 VAL 42 HB -0.09 0.10 0.02 -0.04 2.12 2.11 3h2nB1 VAL 42 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.77 3h2nB1 VAL 42 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 3h2nB1 ASP 43 H -0.33 0.45 -0.22 -0.55 8.40 7.76 3h2nB1 ASP 43 HA -0.26 0.05 0.51 -0.75 4.63 4.17 3h2nB1 ASP 43 HB2 -1.41 -0.03 0.14 -0.04 2.71 1.38 3h2nB1 ASP 43 HB3 -0.60 0.08 0.17 -0.04 2.70 2.31 3h2nB1 ALA 44 H -0.12 0.59 -0.15 -0.55 8.40 8.16 3h2nB1 ALA 44 HA -0.04 -0.02 0.53 -0.75 4.34 4.06 3h2nB1 ALA 44 HB3 -0.03 0.01 0.16 -0.04 1.41 1.51 3h2nB1 ALA 45 H -0.04 0.47 -0.19 -0.55 8.40 8.08 3h2nB1 ALA 45 HA 0.06 0.01 0.52 -0.75 4.34 4.17 3h2nB1 ALA 45 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 3h2nB1 VAL 46 H -0.05 0.49 -0.08 -0.55 8.24 8.06 3h2nB1 VAL 46 HA -0.02 0.06 0.45 -0.75 4.13 3.86 3h2nB1 VAL 46 HB -0.05 0.06 0.14 -0.04 2.12 2.22 3h2nB1 VAL 46 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 3h2nB1 VAL 46 HG23 -0.04 0.10 -0.04 -0.04 0.95 0.92 3h2nB1 ARG 47 H -0.01 0.38 -0.30 -0.55 8.46 7.99 3h2nB1 ARG 47 HA 0.01 0.06 0.33 -0.75 4.34 3.98 3h2nB1 ARG 47 HB2 -0.00 0.13 0.18 -0.04 1.90 2.16 3h2nB1 ARG 47 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 3h2nB1 ARG 47 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 3h2nB1 ARG 47 HG3 -0.01 0.07 0.04 -0.04 1.67 1.72 3h2nB1 ARG 47 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 3h2nB1 ARG 47 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3h2nB1 HIS 48 H 0.11 0.44 -0.13 -0.55 8.41 8.29 3h2nB1 HIS 48 HA -0.01 -0.00 0.51 -0.75 4.63 4.37 3h2nB1 HIS 48 HB2 -0.01 0.16 0.23 -0.04 3.26 3.59 3h2nB1 HIS 48 HB3 -0.02 0.09 0.20 -0.04 3.20 3.42 3h2nB1 HIS 48 HD2 -0.00 -0.03 0.12 -0.04 6.97 7.00 3h2nB1 HIS 48 HE1 0.03 0.21 0.13 -0.04 7.75 8.07 3h2nB1 ALA 49 H -0.00 0.72 -0.06 -0.55 8.40 8.51 3h2nB1 ALA 49 HA -0.16 -0.07 0.43 -0.75 4.34 3.79 3h2nB1 ALA 49 HB3 -0.05 0.04 0.08 -0.04 1.41 1.45 3h2nB1 LYS 50 H -0.01 0.48 -0.40 -0.55 8.42 7.93 3h2nB1 LYS 50 HA -0.03 0.05 0.38 -0.75 4.32 3.97 3h2nB1 LYS 50 HB2 0.00 0.11 0.20 -0.04 1.87 2.14 3h2nB1 LYS 50 HB3 -0.00 -0.07 0.00 -0.04 1.79 1.68 3h2nB1 LYS 50 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 3h2nB1 LYS 50 HG3 -0.01 0.10 -0.01 -0.04 1.46 1.50 3h2nB1 LYS 50 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 3h2nB1 LYS 50 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 3h2nB1 LYS 50 HE2 0.00 0.13 0.01 -0.04 2.99 3.09 3h2nB1 LYS 50 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.88 3h2nB1 GLU 51 H 0.01 0.45 -0.10 -0.55 8.60 8.41 3h2nB1 GLU 51 HA 0.00 0.05 0.53 -0.75 4.29 4.12 3h2nB1 GLU 51 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 3h2nB1 GLU 51 HB3 0.08 0.11 0.25 -0.04 1.99 2.40 3h2nB1 GLU 51 HG2 0.03 -0.06 -0.14 -0.04 2.34 2.13 3h2nB1 GLU 51 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 3h2nB1 MET 52 H -0.09 0.67 0.02 -0.55 8.47 8.53 3h2nB1 MET 52 HA -0.06 -0.08 0.56 -0.75 4.52 4.18 3h2nB1 MET 52 HB2 -0.18 0.16 0.08 -0.04 2.15 2.17 3h2nB1 MET 52 HB3 -0.13 -0.09 0.01 -0.04 2.03 1.78 3h2nB1 MET 52 HG2 -0.10 -0.14 0.05 -0.04 2.63 2.40 3h2nB1 MET 52 HG3 -0.34 0.15 0.05 -0.04 2.56 2.38 3h2nB1 MET 52 HE3 -0.41 0.00 -0.31 -0.04 2.10 1.34 3h2nB1 ARG 53 H -0.08 0.62 -0.23 -0.55 8.46 8.22 3h2nB1 ARG 53 HA -0.09 0.10 0.45 -0.75 4.34 4.04 3h2nB1 ARG 53 HB2 -0.06 0.02 0.04 -0.04 1.90 1.85 3h2nB1 ARG 53 HB3 -0.04 0.10 0.18 -0.04 1.80 2.00 3h2nB1 ARG 53 HG2 -0.05 -0.01 -0.22 -0.04 1.67 1.36 3h2nB1 ARG 53 HG3 -0.06 0.05 -0.06 -0.04 1.67 1.56 3h2nB1 ARG 53 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3h2nB1 ARG 53 HD3 -0.02 -0.07 -0.00 -0.04 3.22 3.09 3h2nB1 ASP 54 H -0.03 0.62 -0.02 -0.55 8.40 8.42 3h2nB1 ASP 54 HA -0.03 0.02 0.41 -0.75 4.63 4.28 3h2nB1 ASP 54 HB2 -0.01 0.06 0.22 -0.04 2.71 2.94 3h2nB1 ASP 54 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.60 3h2nB1 GLU 55 H -0.04 0.28 -0.48 -0.55 8.60 7.81 3h2nB1 GLU 55 HA -0.02 0.10 0.59 -0.75 4.29 4.20 3h2nB1 GLU 55 HB2 -0.03 0.01 0.08 -0.04 2.09 2.12 3h2nB1 GLU 55 HB3 -0.02 -0.21 -0.06 -0.04 1.99 1.66 3h2nB1 GLU 55 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3h2nB1 GLU 55 HG3 -0.01 0.24 -0.03 -0.04 2.34 2.50 3h2nB1 GLY 56 H -0.09 0.44 -0.02 -0.55 8.43 8.21 3h2nB1 GLY 56 HA2 -0.14 0.08 0.16 -0.51 4.01 3.60 3h2nB1 GLY 56 HA3 -0.10 0.10 0.81 -0.51 4.01 4.31 3h2nB1 ALA 57 H -0.14 0.40 0.17 -0.55 8.40 8.28 3h2nB1 ALA 57 HA -0.18 -0.03 0.53 -0.75 4.34 3.90 3h2nB1 ALA 57 HB3 -0.11 -0.02 -0.10 -0.04 1.41 1.15 3h2nB1 HIS 58 H -0.09 0.52 0.44 -0.55 8.41 8.74 3h2nB1 HIS 58 HA -0.06 0.23 0.87 -0.75 4.63 4.92 3h2nB1 HIS 58 HB2 -0.00 -0.10 0.06 -0.04 3.26 3.18 3h2nB1 HIS 58 HB3 -0.03 0.01 0.12 -0.04 3.20 3.26 3h2nB1 HIS 58 HD2 -0.03 0.01 0.01 -0.04 6.97 6.92 3h2nB1 HIS 58 HE1 -0.02 0.07 0.11 -0.04 7.75 7.86 3h2nB1 ILE 59 H 0.01 0.30 0.32 -0.55 8.25 8.32 3h2nB1 ILE 59 HA -0.05 0.40 0.73 -0.75 4.18 4.50 3h2nB1 ILE 59 HB 0.03 -0.16 -0.09 -0.04 1.89 1.64 3h2nB1 ILE 59 HG12 0.02 0.05 -0.20 -0.04 1.49 1.32 3h2nB1 ILE 59 HG13 0.08 0.06 -0.67 -0.04 1.21 0.63 3h2nB1 ILE 59 HG23 -0.02 -0.01 -0.39 -0.04 0.93 0.46 3h2nB1 ILE 59 HD13 0.17 -0.02 -0.28 -0.04 0.88 0.71 3h2nB1 ILE 60 H -0.05 0.76 0.23 -0.55 8.25 8.65 3h2nB1 ILE 60 HA -0.07 0.13 0.94 -0.75 4.18 4.43 3h2nB1 ILE 60 HB -0.04 0.03 0.07 -0.04 1.89 1.91 3h2nB1 ILE 60 HG12 -0.08 0.05 -0.26 -0.04 1.49 1.15 3h2nB1 ILE 60 HG13 -0.07 0.05 -0.12 -0.04 1.21 1.03 3h2nB1 ILE 60 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 3h2nB1 ILE 60 HD13 -0.11 0.00 -0.13 -0.04 0.88 0.61 3h2nB1 ASP 61 H -0.06 0.77 0.24 -0.55 8.40 8.80 3h2nB1 ASP 61 HA -0.04 0.13 0.71 -0.75 4.63 4.69 3h2nB1 ASP 61 HB2 -0.05 -0.02 -0.15 -0.04 2.71 2.45 3h2nB1 ASP 61 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.60 3h2nB1 ILE 62 H -0.03 0.80 0.36 -0.55 8.25 8.84 3h2nB1 ILE 62 HA -0.02 0.16 1.03 -0.75 4.18 4.59 3h2nB1 ILE 62 HB -0.03 -0.01 0.07 -0.04 1.89 1.89 3h2nB1 ILE 62 HG12 -0.03 -0.01 -0.32 -0.04 1.49 1.09 3h2nB1 ILE 62 HG13 -0.03 0.10 -0.21 -0.04 1.21 1.03 3h2nB1 ILE 62 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 3h2nB1 ILE 62 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.64 3h2nB1 GLY 63 H -0.00 0.27 0.06 -0.55 8.43 8.22 3h2nB1 GLY 63 HA2 -0.00 0.06 0.36 -0.51 4.01 3.91 3h2nB1 GLY 63 HA3 0.01 0.02 0.18 -0.51 4.01 3.72 3h2nB1 GLY 64 H -0.01 0.26 0.19 -0.55 8.43 8.32 3h2nB1 GLY 64 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 3h2nB1 GLY 64 HA3 -0.03 -0.05 0.32 -0.51 4.01 3.74 3h2nB1 GLU 65 H 0.02 0.15 -0.04 -0.55 8.60 8.19 3h2nB1 GLU 65 HA 0.03 0.19 0.79 -0.75 4.29 4.54 3h2nB1 SER 66 H 0.05 0.27 0.08 -0.55 8.46 8.31 3h2nB1 SER 66 HA 0.09 0.09 0.72 -0.75 4.49 4.64 3h2nB1 SER 66 HB2 0.05 0.07 0.11 -0.04 3.95 4.13 3h2nB1 SER 66 HB3 0.06 -0.03 -0.03 -0.04 3.93 3.89 3h2nB1 THR 67 H 0.10 0.16 0.06 -0.55 8.28 8.06 3h2nB1 THR 67 HA 0.06 0.15 0.41 -0.75 4.39 4.26 3h2nB1 VAL 74 HA 0.00 -0.11 0.24 -0.75 4.13 3.51 3h2nB1 SER 75 H -0.00 0.00 0.11 -0.55 8.46 8.03 3h2nB1 SER 75 HA -0.01 0.24 0.13 -0.75 4.49 4.10 3h2nB1 SER 75 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.97 3h2nB1 SER 75 HB3 -0.01 -0.17 0.23 -0.04 3.93 3.94 3h2nB1 VAL 76 H -0.02 0.21 0.16 -0.55 8.24 8.04 3h2nB1 VAL 76 HA -0.05 0.07 0.59 -0.75 4.13 3.99 3h2nB1 VAL 76 HB -0.02 0.01 0.16 -0.04 2.12 2.23 3h2nB1 VAL 76 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 3h2nB1 VAL 76 HG23 -0.04 0.01 0.09 -0.04 0.95 0.97 3h2nB1 GLU 77 H -0.02 0.08 -0.07 -0.55 8.60 8.05 3h2nB1 GLU 77 HA -0.02 0.12 0.34 -0.75 4.29 3.98 3h2nB1 GLU 77 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 3h2nB1 GLU 77 HB3 -0.01 0.10 0.05 -0.04 1.99 2.09 3h2nB1 GLU 77 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.34 3h2nB1 GLU 77 HG3 -0.01 0.11 0.04 -0.04 2.34 2.43 3h2nB1 GLU 78 H -0.01 -0.06 -0.16 -0.55 8.60 7.82 3h2nB1 GLU 78 HA -0.01 0.15 0.47 -0.75 4.29 4.15 3h2nB1 GLU 78 HB2 -0.01 -0.28 0.09 -0.04 2.09 1.86 3h2nB1 GLU 78 HB3 -0.01 0.16 -0.17 -0.04 1.99 1.93 3h2nB1 GLU 78 HG2 -0.00 0.11 0.02 -0.04 2.34 2.42 3h2nB1 GLU 78 HG3 -0.00 0.11 0.06 -0.04 2.34 2.46 3h2nB1 GLU 79 H -0.02 0.56 -0.13 -0.55 8.60 8.46 3h2nB1 GLU 79 HA -0.02 0.13 0.38 -0.75 4.29 4.02 3h2nB1 GLU 79 HB2 -0.04 0.09 0.01 -0.04 2.09 2.11 3h2nB1 GLU 79 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 3h2nB1 GLU 79 HG2 -0.05 -0.01 -0.17 -0.04 2.34 2.07 3h2nB1 GLU 79 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 3h2nB1 ILE 80 H -0.03 0.37 -0.34 -0.55 8.25 7.70 3h2nB1 ILE 80 HA -0.04 0.02 0.43 -0.75 4.18 3.83 3h2nB1 ILE 80 HB -0.02 0.12 0.14 -0.04 1.89 2.09 3h2nB1 ILE 80 HG12 -0.04 0.00 -0.01 -0.04 1.49 1.40 3h2nB1 ILE 80 HG13 -0.04 -0.08 0.01 -0.04 1.21 1.06 3h2nB1 ILE 80 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.73 3h2nB1 ILE 80 HD13 -0.03 -0.04 -0.20 -0.04 0.88 0.58 3h2nB1 LYS 81 H -0.02 0.41 -0.06 -0.55 8.42 8.19 3h2nB1 LYS 81 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 3h2nB1 LYS 81 HB2 -0.01 0.08 0.27 -0.04 1.87 2.17 3h2nB1 LYS 81 HB3 -0.01 0.12 0.03 -0.04 1.79 1.89 3h2nB1 LYS 81 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.45 3h2nB1 LYS 81 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.47 3h2nB1 LYS 81 HD2 -0.01 -0.07 -0.17 -0.04 1.69 1.40 3h2nB1 LYS 81 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 3h2nB1 LYS 81 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3h2nB1 LYS 81 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3h2nB1 ARG 82 H -0.01 0.39 -0.28 -0.55 8.46 8.01 3h2nB1 ARG 82 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 3h2nB1 ARG 82 HB2 -0.01 0.12 0.08 -0.04 1.90 2.05 3h2nB1 ARG 82 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 3h2nB1 ARG 82 HG2 -0.01 -0.11 0.05 -0.04 1.67 1.55 3h2nB1 ARG 82 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.62 3h2nB1 ARG 82 HD2 -0.00 0.05 -0.11 -0.04 3.22 3.12 3h2nB1 ARG 82 HD3 0.00 -0.07 -0.13 -0.04 3.22 2.98 3h2nB1 VAL 83 H -0.02 0.49 -0.11 -0.55 8.24 8.05 3h2nB1 VAL 83 HA -0.02 0.12 0.76 -0.75 4.13 4.24 3h2nB1 VAL 83 HB -0.03 0.06 0.06 -0.04 2.12 2.17 3h2nB1 VAL 83 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 3h2nB1 VAL 83 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.73 3h2nB1 VAL 84 H -0.03 0.65 -0.01 -0.55 8.24 8.30 3h2nB1 VAL 84 HA -0.04 0.01 0.29 -0.75 4.13 3.63 3h2nB1 VAL 84 HB -0.03 0.27 0.09 -0.04 2.12 2.41 3h2nB1 VAL 84 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.71 3h2nB1 VAL 84 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.74 3h2nB1 PRO 85 HA -0.01 0.08 0.56 -0.51 4.44 4.56 3h2nB1 PRO 85 HB2 -0.01 -0.02 -0.03 -0.04 2.28 2.18 3h2nB1 PRO 85 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3h2nB1 PRO 85 HG2 -0.01 0.18 0.00 -0.04 2.03 2.16 3h2nB1 PRO 85 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 3h2nB1 PRO 85 HD2 -0.02 0.09 -0.39 -0.04 3.68 3.33 3h2nB1 PRO 85 HD3 -0.02 0.11 0.05 -0.04 3.65 3.75 3h2nB1 MET 86 H -0.02 0.28 -0.46 -0.55 8.47 7.73 3h2nB1 MET 86 HA -0.02 0.02 0.37 -0.75 4.52 4.13 3h2nB1 MET 86 HB2 -0.02 0.25 0.05 -0.04 2.15 2.39 3h2nB1 MET 86 HB3 -0.02 -0.06 -0.03 -0.04 2.03 1.88 3h2nB1 MET 86 HG2 -0.02 -0.15 -0.06 -0.04 2.63 2.36 3h2nB1 MET 86 HG3 -0.02 0.33 0.12 -0.04 2.56 2.95 3h2nB1 MET 86 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.92 3h2nB1 ILE 87 H -0.03 0.35 -0.15 -0.55 8.25 7.87 3h2nB1 ILE 87 HA -0.03 0.02 0.48 -0.75 4.18 3.89 3h2nB1 ILE 87 HB -0.05 0.09 0.04 -0.04 1.89 1.93 3h2nB1 ILE 87 HG12 -0.04 -0.07 -0.07 -0.04 1.49 1.27 3h2nB1 ILE 87 HG13 -0.04 0.20 0.02 -0.04 1.21 1.35 3h2nB1 ILE 87 HG23 -0.07 0.06 -0.29 -0.04 0.93 0.58 3h2nB1 ILE 87 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 3h2nB1 GLN 88 H -0.03 0.42 -0.09 -0.55 8.47 8.23 3h2nB1 GLN 88 HA -0.02 0.23 0.54 -0.75 4.36 4.36 3h2nB1 GLN 88 HB2 -0.01 0.03 0.23 -0.04 2.15 2.35 3h2nB1 GLN 88 HB3 -0.01 -0.07 -0.02 -0.04 2.02 1.89 3h2nB1 GLN 88 HG2 -0.01 -0.01 0.09 -0.04 2.40 2.43 3h2nB1 GLN 88 HG3 -0.03 0.14 0.16 -0.04 2.39 2.63 3h2nB1 GLN 88 HE21 -0.01 -0.09 -0.04 -0.04 6.97 6.79 3h2nB1 GLN 88 HE22 -0.02 0.06 0.01 -0.04 7.69 7.70 3h2nB1 ALA 89 H -0.01 0.52 -0.14 -0.55 8.40 8.22 3h2nB1 ALA 89 HA -0.00 0.04 0.45 -0.75 4.34 4.08 3h2nB1 ALA 89 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 3h2nB1 VAL 90 H -0.01 0.57 -0.14 -0.55 8.24 8.10 3h2nB1 VAL 90 HA -0.01 -0.03 0.36 -0.75 4.13 3.70 3h2nB1 VAL 90 HB -0.01 0.12 0.17 -0.04 2.12 2.36 3h2nB1 VAL 90 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 3h2nB1 VAL 90 HG23 -0.02 -0.03 -0.02 -0.04 0.95 0.84 3h2nB1 SER 91 H 0.01 0.63 -0.10 -0.55 8.46 8.45 3h2nB1 SER 91 HA 0.08 0.15 0.50 -0.75 4.49 4.46 3h2nB1 SER 91 HB2 0.08 -0.03 0.13 -0.04 3.95 4.09 3h2nB1 SER 91 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 3h2nB1 LYS 92 H 0.02 0.40 -0.19 -0.55 8.42 8.10 3h2nB1 LYS 92 HA 0.04 0.01 0.54 -0.75 4.32 4.16 3h2nB1 LYS 92 HB2 0.02 0.12 0.18 -0.04 1.87 2.15 3h2nB1 LYS 92 HB3 0.01 0.05 0.13 -0.04 1.79 1.95 3h2nB1 LYS 92 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 3h2nB1 LYS 92 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 3h2nB1 LYS 92 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 3h2nB1 LYS 92 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 3h2nB1 LYS 92 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 3h2nB1 LYS 92 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 3h2nB1 GLU 93 H 0.02 0.28 -0.35 -0.55 8.60 8.01 3h2nB1 GLU 93 HA 0.02 0.14 0.51 -0.75 4.29 4.21 3h2nB1 GLU 93 HB2 0.00 0.20 0.09 -0.04 2.09 2.34 3h2nB1 GLU 93 HB3 0.01 -0.10 -0.03 -0.04 1.99 1.83 3h2nB1 GLU 93 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.24 3h2nB1 GLU 93 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 3h2nB1 VAL 94 H 0.02 0.90 0.16 -0.55 8.24 8.77 3h2nB1 VAL 94 HA 0.01 0.05 0.77 -0.75 4.13 4.20 3h2nB1 VAL 94 HB -0.02 0.07 0.08 -0.04 2.12 2.21 3h2nB1 VAL 94 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.61 3h2nB1 VAL 94 HG23 -0.02 -0.05 -0.19 -0.04 0.95 0.65 3h2nB1 LYS 95 H 0.02 0.10 0.01 -0.55 8.42 8.00 3h2nB1 LYS 95 HA 0.14 0.23 0.63 -0.75 4.32 4.57 3h2nB1 LYS 95 HB2 0.08 -0.04 0.19 -0.04 1.87 2.06 3h2nB1 LYS 95 HB3 0.25 -0.00 0.05 -0.04 1.79 2.05 3h2nB1 LYS 95 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.40 3h2nB1 LYS 95 HG3 0.08 -0.05 -0.00 -0.04 1.46 1.44 3h2nB1 LYS 95 HD2 0.12 -0.06 -0.05 -0.04 1.69 1.66 3h2nB1 LYS 95 HD3 0.14 0.18 -0.26 -0.04 1.68 1.70 3h2nB1 LYS 95 HE2 0.06 0.28 -0.20 -0.04 2.99 3.10 3h2nB1 LYS 95 HE3 0.05 -0.10 -0.07 -0.04 2.99 2.83 3h2nB1 LEU 96 H -0.20 0.62 0.21 -0.55 8.37 8.45 3h2nB1 LEU 96 HA -0.54 0.13 0.58 -0.75 4.35 3.77 3h2nB1 LEU 96 HB2 -0.14 -0.08 -0.26 -0.04 1.64 1.12 3h2nB1 LEU 96 HB3 -0.18 0.06 -0.21 -0.04 1.64 1.26 3h2nB1 LEU 96 HG -0.10 -0.07 -0.38 -0.04 1.64 1.05 3h2nB1 LEU 96 HD13 -0.10 -0.04 -0.34 -0.04 0.93 0.40 3h2nB1 LEU 96 HD23 -0.12 0.06 0.09 -0.04 0.89 0.88 3h2nB1 PRO 97 HA -0.35 0.18 0.77 -0.51 4.44 4.53 3h2nB1 PRO 97 HB2 -0.07 -0.07 -0.10 -0.04 2.28 1.99 3h2nB1 PRO 97 HB3 -0.33 0.09 0.09 -0.04 2.02 1.84 3h2nB1 PRO 97 HG2 -0.10 -0.00 0.00 -0.04 2.03 1.89 3h2nB1 PRO 97 HG3 -0.21 0.02 -0.01 -0.04 2.03 1.79 3h2nB1 PRO 97 HD2 -0.22 0.54 0.38 -0.04 3.68 4.34 3h2nB1 PRO 97 HD3 -0.55 0.09 0.19 -0.04 3.65 3.34 3h2nB1 ILE 98 H 0.68 0.21 0.29 -0.55 8.25 8.88 3h2nB1 ILE 98 HA 0.02 0.27 1.01 -0.75 4.18 4.73 3h2nB1 ILE 98 HB 0.04 -0.00 0.20 -0.04 1.89 2.08 3h2nB1 ILE 98 HG12 0.00 -0.05 -0.07 -0.04 1.49 1.33 3h2nB1 ILE 98 HG13 0.06 0.10 -0.32 -0.04 1.21 1.01 3h2nB1 ILE 98 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 3h2nB1 ILE 98 HD13 0.02 0.03 -0.06 -0.04 0.88 0.83 3h2nB1 SER 99 H -0.01 0.48 0.21 -0.55 8.46 8.59 3h2nB1 SER 99 HA -0.01 0.31 1.16 -0.75 4.49 5.20 3h2nB1 SER 99 HB2 -0.04 -0.04 -0.34 -0.04 3.95 3.49 3h2nB1 SER 99 HB3 -0.04 0.03 -0.19 -0.04 3.93 3.69 3h2nB1 ILE 100 H -0.03 0.55 0.24 -0.55 8.25 8.45 3h2nB1 ILE 100 HA -0.03 0.23 0.85 -0.75 4.18 4.47 3h2nB1 ILE 100 HB -0.05 0.08 0.02 -0.04 1.89 1.90 3h2nB1 ILE 100 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.31 3h2nB1 ILE 100 HG13 -0.04 -0.19 -0.37 -0.04 1.21 0.56 3h2nB1 ILE 100 HG23 -0.05 0.02 0.14 -0.04 0.93 1.00 3h2nB1 ILE 100 HD13 -0.04 0.06 -0.04 -0.04 0.88 0.83 3h2nB1 ASP 101 H -0.02 0.56 0.04 -0.55 8.40 8.43 3h2nB1 ASP 101 HA -0.02 0.21 0.70 -0.75 4.63 4.76 3h2nB1 ASP 101 HB2 -0.02 -0.00 -0.11 -0.04 2.71 2.53 3h2nB1 ASP 101 HB3 -0.01 -0.08 -0.04 -0.04 2.70 2.54 3h2nB1 THR 102 H -0.01 0.33 0.09 -0.55 8.28 8.15 3h2nB1 THR 102 HA -0.04 0.17 0.72 -0.75 4.39 4.48 3h2nB1 THR 102 HB -0.07 0.09 -0.15 -0.04 4.32 4.15 3h2nB1 THR 102 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.00 3h2nB1 TYR 103 H -0.38 0.07 0.19 -0.55 8.29 7.62 3h2nB1 TYR 103 HA 0.05 0.15 0.30 -0.75 4.56 4.31 3h2nB1 TYR 103 HB2 0.16 -0.07 0.13 -0.04 3.06 3.24 3h2nB1 TYR 103 HB3 0.21 -0.06 0.14 -0.04 2.98 3.22 3h2nB1 TYR 103 HD2 0.09 -0.02 -0.19 -0.04 7.15 6.98 3h2nB1 TYR 103 HE2 0.08 0.07 -0.06 -0.04 6.85 6.90 3h2nB1 LYS 104 H -0.19 0.02 0.17 -0.55 8.42 7.87 3h2nB1 LYS 104 HA -0.00 0.20 0.59 -0.75 4.32 4.35 3h2nB1 LYS 104 HB2 -0.17 -0.04 0.14 -0.04 1.87 1.76 3h2nB1 LYS 104 HB3 -0.09 -0.02 0.09 -0.04 1.79 1.73 3h2nB1 LYS 104 HG2 -0.19 0.12 -0.08 -0.04 1.46 1.27 3h2nB1 LYS 104 HG3 -0.79 -0.10 0.02 -0.04 1.46 0.55 3h2nB1 LYS 104 HD2 -0.18 -0.02 0.03 -0.04 1.69 1.48 3h2nB1 LYS 104 HD3 -0.10 0.00 0.02 -0.04 1.68 1.56 3h2nB1 LYS 104 HE2 -0.08 0.06 -0.05 -0.04 2.99 2.87 3h2nB1 LYS 104 HE3 -0.09 0.05 -0.03 -0.04 2.99 2.87 3h2nB1 ALA 105 H -0.00 0.22 0.17 -0.55 8.40 8.23 3h2nB1 ALA 105 HA 0.01 0.14 0.34 -0.75 4.34 4.08 3h2nB1 ALA 105 HB3 0.01 0.04 -0.05 -0.04 1.41 1.38 3h2nB1 GLU 106 H -0.03 0.05 -0.08 -0.55 8.60 8.00 3h2nB1 GLU 106 HA -0.02 0.17 0.27 -0.75 4.29 3.96 3h2nB1 GLU 106 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 3h2nB1 GLU 106 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 3h2nB1 GLU 106 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.29 3h2nB1 GLU 106 HG3 -0.02 0.04 -0.10 -0.04 2.34 2.21 3h2nB1 VAL 107 H -0.06 -0.03 -0.24 -0.55 8.24 7.36 3h2nB1 VAL 107 HA -0.05 0.11 0.35 -0.75 4.13 3.78 3h2nB1 VAL 107 HB -0.09 0.01 0.04 -0.04 2.12 2.04 3h2nB1 VAL 107 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.75 3h2nB1 VAL 107 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 3h2nB1 ALA 108 H -0.04 0.28 -0.35 -0.55 8.40 7.74 3h2nB1 ALA 108 HA -0.06 0.06 0.41 -0.75 4.34 3.99 3h2nB1 ALA 108 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 3h2nB1 LYS 109 H -0.03 0.46 -0.09 -0.55 8.42 8.20 3h2nB1 LYS 109 HA -0.16 0.11 0.43 -0.75 4.32 3.94 3h2nB1 LYS 109 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 3h2nB1 LYS 109 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 3h2nB1 LYS 109 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 3h2nB1 LYS 109 HG3 0.19 0.05 0.01 -0.04 1.46 1.67 3h2nB1 LYS 109 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.69 3h2nB1 LYS 109 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 3h2nB1 LYS 109 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 3h2nB1 LYS 109 HE3 0.14 0.05 -0.04 -0.04 2.99 3.10 3h2nB1 GLN 110 H -0.06 0.48 -0.02 -0.55 8.47 8.33 3h2nB1 GLN 110 HA -0.06 0.05 0.31 -0.75 4.36 3.90 3h2nB1 GLN 110 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 3h2nB1 GLN 110 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 3h2nB1 GLN 110 HG2 -0.04 0.26 0.14 -0.04 2.40 2.72 3h2nB1 GLN 110 HG3 -0.04 -0.09 -0.02 -0.04 2.39 2.20 3h2nB1 GLN 110 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3h2nB1 GLN 110 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 3h2nB1 ALA 111 H -0.08 0.32 -0.38 -0.55 8.40 7.71 3h2nB1 ALA 111 HA -0.08 0.01 0.33 -0.75 4.34 3.86 3h2nB1 ALA 111 HB3 -0.08 0.04 0.07 -0.04 1.41 1.41 3h2nB1 ILE 112 H -0.19 0.43 -0.27 -0.55 8.25 7.67 3h2nB1 ILE 112 HA -0.18 0.11 0.55 -0.75 4.18 3.90 3h2nB1 ILE 112 HB -0.51 0.04 0.15 -0.04 1.89 1.53 3h2nB1 ILE 112 HG12 -0.12 0.14 -0.25 -0.04 1.49 1.23 3h2nB1 ILE 112 HG13 -0.14 -0.09 -0.10 -0.04 1.21 0.84 3h2nB1 ILE 112 HG23 -0.37 0.04 -0.11 -0.04 0.93 0.45 3h2nB1 ILE 112 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.55 3h2nB1 GLU 113 H -0.24 0.53 0.03 -0.55 8.60 8.37 3h2nB1 GLU 113 HA -0.10 0.09 0.58 -0.75 4.29 4.11 3h2nB1 GLU 113 HB2 -0.11 0.02 0.11 -0.04 2.09 2.08 3h2nB1 GLU 113 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 3h2nB1 GLU 113 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 3h2nB1 GLU 113 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 3h2nB1 ALA 114 H -0.10 0.56 -0.21 -0.55 8.40 8.11 3h2nB1 ALA 114 HA -0.05 0.02 0.48 -0.75 4.34 4.04 3h2nB1 ALA 114 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 3h2nB1 GLY 115 H -0.12 0.26 -0.66 -0.55 8.43 7.36 3h2nB1 GLY 115 HA2 -0.13 0.05 0.21 -0.51 4.01 3.63 3h2nB1 GLY 115 HA3 -0.10 0.11 0.73 -0.51 4.01 4.25 3h2nB1 ALA 116 H -0.16 0.41 0.24 -0.55 8.40 8.34 3h2nB1 ALA 116 HA -0.23 0.07 0.68 -0.75 4.34 4.10 3h2nB1 ALA 116 HB3 -0.09 -0.06 -0.15 -0.04 1.41 1.07 3h2nB1 HIS 117 H 0.02 0.64 0.41 -0.55 8.41 8.94 3h2nB1 HIS 117 HA 0.02 0.26 0.75 -0.75 4.63 4.91 3h2nB1 HIS 117 HB2 0.03 -0.07 0.09 -0.04 3.26 3.27 3h2nB1 HIS 117 HB3 0.07 -0.00 0.03 -0.04 3.20 3.26 3h2nB1 HIS 117 HD2 0.10 -0.03 -0.09 -0.04 6.97 6.91 3h2nB1 HIS 117 HE1 0.18 0.14 0.14 -0.04 7.75 8.16 3h2nB1 ILE 118 H 0.04 0.25 0.32 -0.55 8.25 8.31 3h2nB1 ILE 118 HA 0.02 0.36 0.67 -0.75 4.18 4.48 3h2nB1 ILE 118 HB -0.00 -0.13 -0.10 -0.04 1.89 1.62 3h2nB1 ILE 118 HG12 0.00 0.09 -0.17 -0.04 1.49 1.38 3h2nB1 ILE 118 HG13 0.07 -0.02 -0.51 -0.04 1.21 0.71 3h2nB1 ILE 118 HG23 -0.09 -0.02 -0.36 -0.04 0.93 0.43 3h2nB1 ILE 118 HD13 -0.01 -0.02 -0.27 -0.04 0.88 0.54 3h2nB1 ILE 119 H -0.01 0.68 0.25 -0.55 8.25 8.62 3h2nB1 ILE 119 HA -0.03 0.12 0.98 -0.75 4.18 4.50 3h2nB1 ILE 119 HB -0.01 0.03 0.16 -0.04 1.89 2.03 3h2nB1 ILE 119 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.33 3h2nB1 ILE 119 HG13 0.00 0.12 -0.14 -0.04 1.21 1.15 3h2nB1 ILE 119 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.70 3h2nB1 ILE 119 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 3h2nB1 ASN 120 H -0.03 0.53 0.17 -0.55 8.53 8.65 3h2nB1 ASN 120 HA -0.06 0.13 0.92 -0.75 4.76 4.99 3h2nB1 ASN 120 HB2 -0.06 0.03 -0.34 -0.04 2.88 2.47 3h2nB1 ASN 120 HB3 -0.04 -0.05 -0.14 -0.04 2.79 2.52 3h2nB1 ASN 120 HD21 -0.05 -0.01 -0.20 -0.04 7.03 6.73 3h2nB1 ASN 120 HD22 -0.04 -0.03 -0.19 -0.04 7.74 7.44 3h2nB1 ASP 121 H -0.04 0.62 0.19 -0.55 8.40 8.62 3h2nB1 ASP 121 HA 0.05 0.48 0.81 -0.75 4.63 5.21 3h2nB1 ASP 121 HB2 0.03 0.06 -0.05 -0.04 2.71 2.72 3h2nB1 ASP 121 HB3 0.01 0.18 0.27 -0.04 2.70 3.11 3h2nB1 ILE 122 H 0.00 0.34 0.20 -0.55 8.25 8.24 3h2nB1 ILE 122 HA -0.35 0.10 0.31 -0.75 4.18 3.48 3h2nB1 ILE 122 HB -0.86 0.05 0.05 -0.04 1.89 1.08 3h2nB1 ILE 122 HG12 0.08 0.05 -0.04 -0.04 1.49 1.54 3h2nB1 ILE 122 HG13 -0.13 -0.07 -0.12 -0.04 1.21 0.85 3h2nB1 ILE 122 HG23 -0.24 0.03 -0.06 -0.04 0.93 0.61 3h2nB1 ILE 122 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.68 3h2nB1 TRP 123 H 0.09 -0.07 -0.36 -0.55 7.97 7.08 3h2nB1 TRP 123 HA -0.19 0.34 0.84 -0.75 4.62 4.85 3h2nB1 TRP 123 HB2 -0.14 -0.08 0.04 -0.04 3.23 3.01 3h2nB1 TRP 123 HB3 -0.14 -0.10 0.09 -0.04 3.23 3.03 3h2nB1 TRP 123 HD1 -1.09 -0.08 -0.10 -0.04 7.22 5.91 3h2nB1 TRP 123 HE1 -0.46 0.02 -0.08 -0.04 10.20 9.64 3h2nB1 TRP 123 HE3 -0.15 0.03 -0.05 -0.04 7.59 7.37 3h2nB1 TRP 123 HZ2 -0.10 0.01 -0.07 -0.04 7.44 7.24 3h2nB1 TRP 123 HZ3 -0.11 -0.08 -0.27 -0.04 7.13 6.63 3h2nB1 TRP 123 HH2 -0.07 0.02 -0.25 -0.04 7.19 6.84 3h2nB1 GLY 124 H 0.02 0.22 -0.14 -0.55 8.43 7.97 3h2nB1 GLY 124 HA2 -0.01 0.06 0.42 -0.51 4.01 3.98 3h2nB1 GLY 124 HA3 0.01 0.21 0.26 -0.51 4.01 3.98 3h2nB1 ALA 125 H 0.08 -0.04 -0.15 -0.55 8.40 7.75 3h2nB1 ALA 125 HA 0.06 -0.08 0.15 -0.75 4.34 3.71 3h2nB1 ALA 125 HB3 0.02 0.12 0.07 -0.04 1.41 1.58 3h2nB1 LYS 126 H 0.11 0.46 -0.45 -0.55 8.42 7.98 3h2nB1 LYS 126 HA 0.01 0.22 0.72 -0.75 4.32 4.51 3h2nB1 LYS 126 HB2 0.12 0.03 0.03 -0.04 1.87 2.02 3h2nB1 LYS 126 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 3h2nB1 LYS 126 HG2 0.05 0.03 -0.18 -0.04 1.46 1.32 3h2nB1 LYS 126 HG3 0.09 0.17 0.01 -0.04 1.46 1.70 3h2nB1 LYS 126 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 3h2nB1 LYS 126 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 3h2nB1 LYS 126 HE2 0.06 -0.07 -0.10 -0.04 2.99 2.84 3h2nB1 LYS 126 HE3 0.05 0.06 -0.15 -0.04 2.99 2.91 3h2nB1 ALA 127 H 0.04 -0.07 -0.18 -0.55 8.40 7.64 3h2nB1 ALA 127 HA -0.36 0.14 0.42 -0.75 4.34 3.79 3h2nB1 ALA 127 HB3 -0.18 -0.00 0.03 -0.04 1.41 1.21 3h2nB1 GLU 128 H 0.03 -0.00 -0.38 -0.55 8.60 7.70 3h2nB1 GLU 128 HA -0.01 0.21 0.71 -0.75 4.29 4.45 3h2nB1 GLU 128 HB2 0.09 0.27 0.12 -0.04 2.09 2.53 3h2nB1 GLU 128 HB3 0.03 -0.20 0.19 -0.04 1.99 1.97 3h2nB1 GLU 128 HG2 0.01 0.15 0.04 -0.04 2.34 2.50 3h2nB1 GLU 128 HG3 0.08 0.06 -0.29 -0.04 2.34 2.15 3h2nB1 PRO 129 HA 0.02 0.20 0.34 -0.51 4.44 4.49 3h2nB1 PRO 129 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 3h2nB1 PRO 129 HB3 0.01 0.12 0.10 -0.04 2.02 2.21 3h2nB1 PRO 129 HG2 -0.01 0.06 0.04 -0.04 2.03 2.07 3h2nB1 PRO 129 HG3 -0.01 0.22 0.04 -0.04 2.03 2.25 3h2nB1 PRO 129 HD2 -0.01 0.08 0.09 -0.04 3.68 3.79 3h2nB1 PRO 129 HD3 -0.02 0.24 -0.34 -0.04 3.65 3.49 3h2nB1 LYS 130 H 0.01 0.13 -0.15 -0.55 8.42 7.85 3h2nB1 LYS 130 HA 0.01 0.11 0.52 -0.75 4.32 4.20 3h2nB1 LYS 130 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 3h2nB1 LYS 130 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 3h2nB1 LYS 130 HG2 0.00 0.07 0.07 -0.04 1.46 1.56 3h2nB1 LYS 130 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 3h2nB1 LYS 130 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3h2nB1 LYS 130 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3h2nB1 LYS 130 HE2 -0.01 0.05 0.01 -0.04 2.99 3.01 3h2nB1 LYS 130 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3h2nB1 ILE 131 H 0.03 0.74 -0.18 -0.55 8.25 8.29 3h2nB1 ILE 131 HA 0.03 -0.00 0.50 -0.75 4.18 3.96 3h2nB1 ILE 131 HB 0.04 0.01 -0.05 -0.04 1.89 1.85 3h2nB1 ILE 131 HG12 0.03 0.06 -0.10 -0.04 1.49 1.43 3h2nB1 ILE 131 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.07 3h2nB1 ILE 131 HG23 0.04 0.02 -0.13 -0.04 0.93 0.83 3h2nB1 ILE 131 HD13 0.04 -0.04 -0.36 -0.04 0.88 0.48 3h2nB1 ALA 132 H 0.03 0.61 -0.06 -0.55 8.40 8.43 3h2nB1 ALA 132 HA 0.03 0.06 0.60 -0.75 4.34 4.27 3h2nB1 ALA 132 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 3h2nB1 GLU 133 H 0.03 0.14 -0.20 -0.55 8.60 8.03 3h2nB1 GLU 133 HA 0.03 0.23 0.59 -0.75 4.29 4.38 3h2nB1 GLU 133 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 3h2nB1 GLU 133 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 3h2nB1 GLU 133 HG2 0.02 0.09 0.05 -0.04 2.34 2.46 3h2nB1 GLU 133 HG3 0.01 -0.12 0.10 -0.04 2.34 2.29 3h2nB1 VAL 134 H 0.06 0.23 -0.32 -0.55 8.24 7.65 3h2nB1 VAL 134 HA 0.16 0.08 0.46 -0.75 4.13 4.07 3h2nB1 VAL 134 HB 0.08 0.11 0.18 -0.04 2.12 2.46 3h2nB1 VAL 134 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.92 3h2nB1 VAL 134 HG23 0.07 0.03 0.01 -0.04 0.95 1.01 3h2nB1 ALA 135 H 0.08 0.44 -0.03 -0.55 8.40 8.35 3h2nB1 ALA 135 HA 0.12 0.03 0.37 -0.75 4.34 4.10 3h2nB1 ALA 135 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 3h2nB1 ALA 136 H 0.06 0.41 -0.40 -0.55 8.40 7.92 3h2nB1 ALA 136 HA 0.02 0.03 0.22 -0.75 4.34 3.85 3h2nB1 ALA 136 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 3h2nB1 HIS 137 H 0.09 0.25 -0.35 -0.55 8.41 7.85 3h2nB1 HIS 137 HA -0.12 0.07 0.58 -0.75 4.63 4.40 3h2nB1 HIS 137 HB2 -0.13 0.06 0.15 -0.04 3.26 3.31 3h2nB1 HIS 137 HB3 -0.28 0.01 0.15 -0.04 3.20 3.04 3h2nB1 HIS 137 HD2 -0.12 -0.01 0.03 -0.04 6.97 6.83 3h2nB1 HIS 137 HE1 -0.29 -0.03 -0.04 -0.04 7.75 7.34 3h2nB1 TYR 138 H 0.12 0.53 -0.06 -0.55 8.29 8.33 3h2nB1 TYR 138 HA -0.03 0.08 0.64 -0.75 4.56 4.50 3h2nB1 TYR 138 HB2 0.04 0.00 0.05 -0.04 3.06 3.11 3h2nB1 TYR 138 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 3h2nB1 TYR 138 HD2 0.06 0.15 0.02 -0.04 7.15 7.34 3h2nB1 TYR 138 HE2 0.06 -0.07 -0.02 -0.04 6.85 6.78 3h2nB1 ASP 139 H 0.05 0.26 -0.36 -0.55 8.40 7.80 3h2nB1 ASP 139 HA 0.02 0.01 0.28 -0.75 4.63 4.18 3h2nB1 ASP 139 HB2 -0.05 0.05 -0.25 -0.04 2.71 2.42 3h2nB1 ASP 139 HB3 0.00 0.15 0.17 -0.04 2.70 2.98 3h2nB1 VAL 140 H 0.08 0.23 0.05 -0.55 8.24 8.06 3h2nB1 VAL 140 HA 0.06 0.24 0.77 -0.75 4.13 4.45 3h2nB1 VAL 140 HB 0.06 0.28 0.11 -0.04 2.12 2.52 3h2nB1 VAL 140 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.81 3h2nB1 VAL 140 HG23 0.07 -0.05 -0.11 -0.04 0.95 0.82 3h2nB1 PRO 141 HA 0.01 0.17 0.55 -0.51 4.44 4.67 3h2nB1 PRO 141 HB2 -0.02 -0.15 -0.04 -0.04 2.28 2.03 3h2nB1 PRO 141 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 3h2nB1 PRO 141 HG2 0.04 -0.05 -0.07 -0.04 2.03 1.91 3h2nB1 PRO 141 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 3h2nB1 PRO 141 HD2 0.06 0.23 0.32 -0.04 3.68 4.25 3h2nB1 PRO 141 HD3 0.06 0.33 0.37 -0.04 3.65 4.36 3h2nB1 ILE 142 H -0.03 0.65 0.30 -0.55 8.25 8.62 3h2nB1 ILE 142 HA -0.04 0.12 0.88 -0.75 4.18 4.39 3h2nB1 ILE 142 HB -0.00 0.03 0.00 -0.04 1.89 1.88 3h2nB1 ILE 142 HG12 -0.03 0.02 -0.33 -0.04 1.49 1.10 3h2nB1 ILE 142 HG13 -0.02 -0.04 0.03 -0.04 1.21 1.14 3h2nB1 ILE 142 HG23 -0.03 0.05 0.07 -0.04 0.93 0.97 3h2nB1 ILE 142 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.68 3h2nB1 ILE 143 H -0.07 0.55 0.32 -0.55 8.25 8.50 3h2nB1 ILE 143 HA -0.12 0.26 0.76 -0.75 4.18 4.33 3h2nB1 ILE 143 HB -0.11 -0.17 0.12 -0.04 1.89 1.70 3h2nB1 ILE 143 HG12 -0.27 0.01 -0.22 -0.04 1.49 0.96 3h2nB1 ILE 143 HG13 -0.19 0.04 -0.35 -0.04 1.21 0.67 3h2nB1 ILE 143 HG23 -0.12 -0.02 -0.39 -0.04 0.93 0.36 3h2nB1 ILE 143 HD13 -0.21 -0.01 -0.27 -0.04 0.88 0.35 3h2nB1 LEU 144 H -0.09 0.82 0.26 -0.55 8.37 8.81 3h2nB1 LEU 144 HA -0.05 -0.01 0.96 -0.75 4.35 4.50 3h2nB1 LEU 144 HB2 -0.08 0.02 0.25 -0.04 1.64 1.78 3h2nB1 LEU 144 HB3 -0.05 0.01 0.07 -0.04 1.64 1.63 3h2nB1 LEU 144 HG -0.09 0.07 -0.19 -0.04 1.64 1.39 3h2nB1 LEU 144 HD13 -0.11 0.00 -0.15 -0.04 0.93 0.63 3h2nB1 LEU 144 HD23 -0.03 0.02 -0.24 -0.04 0.89 0.60 3h2nB1 MET 145 H -0.10 0.48 0.15 -0.55 8.47 8.45 3h2nB1 MET 145 HA -0.08 0.06 0.67 -0.75 4.52 4.41 3h2nB1 MET 145 HB2 -0.18 -0.06 -0.13 -0.04 2.15 1.74 3h2nB1 MET 145 HB3 -0.31 0.01 -0.04 -0.04 2.03 1.65 3h2nB1 MET 145 HG2 -0.18 0.20 -0.10 -0.04 2.63 2.50 3h2nB1 MET 145 HG3 -0.12 -0.15 -0.04 -0.04 2.56 2.20 3h2nB1 MET 145 HE3 -1.35 0.08 -0.09 -0.04 2.10 0.70 3h2nB1 HIS 146 H 0.02 0.66 0.24 -0.55 8.41 8.78 3h2nB1 HIS 146 HA -0.06 0.06 0.64 -0.75 4.63 4.51 3h2nB1 HIS 146 HB2 -0.04 -0.00 0.12 -0.04 3.26 3.29 3h2nB1 HIS 146 HB3 -0.06 0.09 -0.16 -0.04 3.20 3.03 3h2nB1 HIS 146 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 3h2nB1 HIS 146 HE1 0.27 -0.03 -0.16 -0.04 7.75 7.79 3h2nB1 ASN 147 H -0.36 0.30 0.19 -0.55 8.53 8.12 3h2nB1 ASN 147 HA -0.47 0.15 0.56 -0.75 4.76 4.24 3h2nB1 ASN 147 HB2 -0.79 0.31 -0.06 -0.04 2.88 2.30 3h2nB1 ASN 147 HB3 -0.85 -0.11 0.00 -0.04 2.79 1.80 3h2nB1 ASN 147 HD21 -1.24 -0.12 -0.03 -0.04 7.03 5.60 3h2nB1 ASN 147 HD22 -1.65 0.39 -0.02 -0.04 7.74 6.42 3h2nB1 ARG 148 H -0.19 0.28 0.14 -0.55 8.46 8.13 3h2nB1 ARG 148 HA 0.22 0.11 0.21 -0.75 4.34 4.13 3h2nB1 ARG 148 HB2 0.04 -0.11 0.18 -0.04 1.90 1.97 3h2nB1 ARG 148 HB3 -0.02 0.17 0.14 -0.04 1.80 2.05 3h2nB1 ARG 148 HG2 0.11 0.03 -0.14 -0.04 1.67 1.63 3h2nB1 ARG 148 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 3h2nB1 ARG 148 HD2 -0.30 0.05 -0.02 -0.04 3.22 2.91 3h2nB1 ARG 148 HD3 -0.12 -0.17 -0.02 -0.04 3.22 2.87 3h2nB1 ASP 149 H 0.12 0.17 0.11 -0.55 8.40 8.25 3h2nB1 ASP 149 HA 0.22 0.20 0.69 -0.75 4.63 4.98 3h2nB1 ASP 149 HB2 0.08 0.02 0.18 -0.04 2.71 2.94 3h2nB1 ASP 149 HB3 0.11 0.01 0.04 -0.04 2.70 2.82 3h2nB1 ASN 150 H 0.02 0.27 -0.22 -0.55 8.53 8.05 3h2nB1 ASN 150 HA 0.00 0.15 0.63 -0.75 4.76 4.79 3h2nB1 ASN 150 HB2 -0.05 -0.03 0.08 -0.04 2.88 2.85 3h2nB1 ASN 150 HB3 -0.02 0.10 -0.24 -0.04 2.79 2.58 3h2nB1 ASN 150 HD21 -0.07 0.07 -0.04 -0.04 7.03 6.95 3h2nB1 ASN 150 HD22 -0.02 -0.06 -0.10 -0.04 7.74 7.51 3h2nB1 MET 151 H -0.03 0.18 0.01 -0.55 8.47 8.08 3h2nB1 MET 151 HA 0.02 0.38 0.84 -0.75 4.52 5.01 3h2nB1 MET 151 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 3h2nB1 MET 151 HB3 0.14 -0.10 0.08 -0.04 2.03 2.11 3h2nB1 MET 151 HG2 0.11 0.09 -0.63 -0.04 2.63 2.15 3h2nB1 MET 151 HG3 0.04 -0.05 -0.39 -0.04 2.56 2.12 3h2nB1 MET 151 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 3h2nB1 ASN 152 H -0.30 0.17 -0.32 -0.55 8.53 7.54 3h2nB1 ASN 152 HA -0.04 0.18 0.90 -0.75 4.76 5.05 3h2nB1 ASN 152 HB2 -0.11 -0.02 0.08 -0.04 2.88 2.79 3h2nB1 ASN 152 HB3 -0.06 0.06 0.00 -0.04 2.79 2.75 3h2nB1 ASN 152 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 3h2nB1 ASN 152 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 3h2nB1 TYR 153 H 0.16 0.24 0.03 -0.55 8.29 8.17 3h2nB1 TYR 153 HA 0.02 0.18 0.77 -0.75 4.56 4.78 3h2nB1 TYR 153 HB2 0.01 0.01 -0.02 -0.04 3.06 3.02 3h2nB1 TYR 153 HB3 0.01 -0.12 -0.28 -0.04 2.98 2.55 3h2nB1 TYR 153 HD2 0.02 0.00 -0.14 -0.04 7.15 7.00 3h2nB1 TYR 153 HE2 0.09 0.09 -0.01 -0.04 6.85 6.98 3h2nB1 ARG 154 H 0.09 0.17 0.11 -0.55 8.46 8.28 3h2nB1 ARG 154 HA 0.05 0.15 0.66 -0.75 4.34 4.45 3h2nB1 ARG 154 HB2 0.04 0.05 0.09 -0.04 1.90 2.04 3h2nB1 ARG 154 HB3 0.06 -0.06 0.13 -0.04 1.80 1.89 3h2nB1 ARG 154 HG2 0.04 0.00 -0.23 -0.04 1.67 1.43 3h2nB1 ARG 154 HG3 0.03 0.03 0.02 -0.04 1.67 1.70 3h2nB1 ARG 154 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 3h2nB1 ARG 154 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 3h2nB1 ASN 155 H 0.11 0.15 -0.10 -0.55 8.53 8.14 3h2nB1 ASN 155 HA 0.03 0.13 0.48 -0.75 4.76 4.66 3h2nB1 ASN 155 HB2 0.03 0.22 -0.05 -0.04 2.88 3.04 3h2nB1 ASN 155 HB3 0.04 -0.02 0.00 -0.04 2.79 2.77 3h2nB1 ASN 155 HD21 0.01 0.05 -0.00 -0.04 7.03 7.04 3h2nB1 ASN 155 HD22 0.02 0.10 0.00 -0.04 7.74 7.81 3h2nB1 LEU 156 H -0.02 0.26 0.01 -0.55 8.37 8.08 3h2nB1 LEU 156 HA -0.30 0.05 0.26 -0.75 4.35 3.61 3h2nB1 LEU 156 HB2 -0.23 0.03 0.10 -0.04 1.64 1.49 3h2nB1 LEU 156 HB3 -0.15 -0.02 0.14 -0.04 1.64 1.56 3h2nB1 LEU 156 HG -0.31 0.04 -0.20 -0.04 1.64 1.13 3h2nB1 LEU 156 HD13 -0.93 0.00 -0.01 -0.04 0.93 -0.06 3h2nB1 LEU 156 HD23 -0.19 0.01 0.00 -0.04 0.89 0.66 3h2nB1 MET 157 H -0.07 0.12 -0.11 -0.55 8.47 7.85 3h2nB1 MET 157 HA -0.12 0.10 0.18 -0.75 4.52 3.93 3h2nB1 MET 157 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 3h2nB1 MET 157 HB3 -0.04 0.11 -0.01 -0.04 2.03 2.04 3h2nB1 MET 157 HG2 -0.10 -0.14 -0.06 -0.04 2.63 2.29 3h2nB1 MET 157 HG3 -0.05 0.11 -0.02 -0.04 2.56 2.56 3h2nB1 MET 157 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.96 3h2nB1 ALA 158 H -0.01 0.05 -0.19 -0.55 8.40 7.70 3h2nB1 ALA 158 HA 0.03 0.12 0.45 -0.75 4.34 4.18 3h2nB1 ALA 158 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 3h2nB1 ASP 159 H 0.05 0.67 -0.03 -0.55 8.40 8.55 3h2nB1 ASP 159 HA 0.10 0.03 0.57 -0.75 4.63 4.58 3h2nB1 ASP 159 HB2 0.27 0.11 0.13 -0.04 2.71 3.18 3h2nB1 ASP 159 HB3 0.29 0.01 -0.01 -0.04 2.70 2.96 3h2nB1 MET 160 H -0.08 0.80 0.04 -0.55 8.47 8.68 3h2nB1 MET 160 HA -0.36 0.01 0.45 -0.75 4.52 3.87 3h2nB1 MET 160 HB2 -0.22 0.10 0.05 -0.04 2.15 2.04 3h2nB1 MET 160 HB3 -0.48 -0.01 -0.02 -0.04 2.03 1.47 3h2nB1 MET 160 HG2 -0.78 0.01 -0.02 -0.04 2.63 1.80 3h2nB1 MET 160 HG3 -0.38 0.16 -0.00 -0.04 2.56 2.30 3h2nB1 MET 160 HE3 -0.20 0.01 0.00 -0.04 2.10 1.87 3h2nB1 ILE 161 H -0.03 0.48 -0.20 -0.55 8.25 7.94 3h2nB1 ILE 161 HA -0.04 0.02 0.54 -0.75 4.18 3.95 3h2nB1 ILE 161 HB 0.04 0.04 0.18 -0.04 1.89 2.11 3h2nB1 ILE 161 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 3h2nB1 ILE 161 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.09 3h2nB1 ILE 161 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.90 3h2nB1 ILE 161 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 3h2nB1 ALA 162 H 0.09 0.63 0.01 -0.55 8.40 8.58 3h2nB1 ALA 162 HA 0.19 0.00 0.55 -0.75 4.34 4.33 3h2nB1 ALA 162 HB3 0.10 0.02 0.18 -0.04 1.41 1.67 3h2nB1 ASP 163 H 0.13 0.73 -0.03 -0.55 8.40 8.69 3h2nB1 ASP 163 HA 0.13 -0.04 0.39 -0.75 4.63 4.35 3h2nB1 ASP 163 HB2 0.34 0.13 0.21 -0.04 2.71 3.35 3h2nB1 ASP 163 HB3 0.27 0.00 0.04 -0.04 2.70 2.97 3h2nB1 LEU 164 H 0.08 0.72 -0.06 -0.55 8.37 8.56 3h2nB1 LEU 164 HA 0.03 0.03 0.54 -0.75 4.35 4.19 3h2nB1 LEU 164 HB2 -0.08 0.06 0.17 -0.04 1.64 1.76 3h2nB1 LEU 164 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.51 3h2nB1 LEU 164 HG 0.08 0.06 0.07 -0.04 1.64 1.81 3h2nB1 LEU 164 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.72 3h2nB1 LEU 164 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3h2nB1 TYR 165 H 0.08 0.69 -0.07 -0.55 8.29 8.44 3h2nB1 TYR 165 HA 0.05 0.00 0.60 -0.75 4.56 4.46 3h2nB1 TYR 165 HB2 0.05 0.14 0.21 -0.04 3.06 3.42 3h2nB1 TYR 165 HB3 0.05 0.00 -0.04 -0.04 2.98 2.94 3h2nB1 TYR 165 HD2 0.07 0.00 -0.00 -0.04 7.15 7.18 3h2nB1 TYR 165 HE2 0.10 0.01 -0.01 -0.04 6.85 6.90 3h2nB1 ASP 166 H 0.15 0.59 -0.08 -0.55 8.40 8.50 3h2nB1 ASP 166 HA 0.09 0.00 0.57 -0.75 4.63 4.54 3h2nB1 ASP 166 HB2 0.09 0.22 0.20 -0.04 2.71 3.17 3h2nB1 ASP 166 HB3 0.06 -0.05 0.04 -0.04 2.70 2.71 3h2nB1 SER 167 H 0.06 0.41 -0.20 -0.55 8.46 8.18 3h2nB1 SER 167 HA 0.03 0.07 0.52 -0.75 4.49 4.36 3h2nB1 SER 167 HB2 -0.01 0.11 0.17 -0.04 3.95 4.18 3h2nB1 SER 167 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 3h2nB1 ILE 168 H 0.02 0.43 -0.02 -0.55 8.25 8.13 3h2nB1 ILE 168 HA -0.05 0.02 0.47 -0.75 4.18 3.86 3h2nB1 ILE 168 HB 0.16 0.05 0.18 -0.04 1.89 2.25 3h2nB1 ILE 168 HG12 -0.29 -0.01 0.01 -0.04 1.49 1.16 3h2nB1 ILE 168 HG13 -0.10 0.20 0.16 -0.04 1.21 1.43 3h2nB1 ILE 168 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 3h2nB1 ILE 168 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.63 3h2nB1 LYS 169 H 0.10 0.57 -0.11 -0.55 8.42 8.42 3h2nB1 LYS 169 HA 0.06 0.01 0.42 -0.75 4.32 4.05 3h2nB1 LYS 169 HB2 0.08 0.08 0.15 -0.04 1.87 2.13 3h2nB1 LYS 169 HB3 0.05 0.08 0.11 -0.04 1.79 1.99 3h2nB1 LYS 169 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 3h2nB1 LYS 169 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 3h2nB1 LYS 169 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 3h2nB1 LYS 169 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 3h2nB1 LYS 169 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3h2nB1 LYS 169 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3h2nB1 ILE 170 H 0.04 0.43 -0.25 -0.55 8.25 7.92 3h2nB1 ILE 170 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 3h2nB1 ILE 170 HB 0.02 0.14 0.19 -0.04 1.89 2.20 3h2nB1 ILE 170 HG12 0.02 -0.10 0.05 -0.04 1.49 1.42 3h2nB1 ILE 170 HG13 0.03 0.19 0.16 -0.04 1.21 1.55 3h2nB1 ILE 170 HG23 0.02 -0.00 0.01 -0.04 0.93 0.92 3h2nB1 ILE 170 HD13 0.02 0.00 -0.05 -0.04 0.88 0.82 3h2nB1 ALA 171 H 0.01 0.64 -0.01 -0.55 8.40 8.50 3h2nB1 ALA 171 HA 0.01 -0.08 0.49 -0.75 4.34 4.00 3h2nB1 ALA 171 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 3h2nB1 LYS 172 H 0.02 0.83 -0.01 -0.55 8.42 8.71 3h2nB1 LYS 172 HA 0.03 0.13 0.20 -0.75 4.32 3.93 3h2nB1 LYS 172 HB2 0.05 0.08 0.09 -0.04 1.87 2.05 3h2nB1 LYS 172 HB3 0.05 -0.06 -0.03 -0.04 1.79 1.71 3h2nB1 LYS 172 HG2 0.06 0.07 -0.00 -0.04 1.46 1.55 3h2nB1 LYS 172 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.42 3h2nB1 LYS 172 HD2 0.17 -0.03 -0.03 -0.04 1.69 1.76 3h2nB1 LYS 172 HD3 0.12 -0.02 -0.07 -0.04 1.68 1.67 3h2nB1 LYS 172 HE2 0.13 -0.02 -0.04 -0.04 2.99 3.02 3h2nB1 LYS 172 HE3 0.08 0.01 -0.05 -0.04 2.99 2.98 3h2nB1 ASP 173 H 0.02 0.54 -0.24 -0.55 8.40 8.18 3h2nB1 ASP 173 HA 0.02 -0.01 0.43 -0.75 4.63 4.31 3h2nB1 ASP 173 HB2 0.02 0.25 0.19 -0.04 2.71 3.13 3h2nB1 ASP 173 HB3 0.01 -0.09 -0.04 -0.04 2.70 2.54 3h2nB1 ALA 174 H 0.02 0.42 -0.34 -0.55 8.40 7.96 3h2nB1 ALA 174 HA 0.01 0.07 0.64 -0.75 4.34 4.31 3h2nB1 ALA 174 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 3h2nB1 GLY 175 H 0.02 0.24 -0.37 -0.55 8.43 7.77 3h2nB1 GLY 175 HA2 0.01 0.03 0.18 -0.51 4.01 3.72 3h2nB1 GLY 175 HA3 0.01 0.13 0.76 -0.51 4.01 4.40 3h2nB1 VAL 176 H 0.02 0.33 -0.03 -0.55 8.24 8.00 3h2nB1 VAL 176 HA 0.01 0.05 0.41 -0.75 4.13 3.85 3h2nB1 VAL 176 HB 0.01 -0.11 -0.17 -0.04 2.12 1.80 3h2nB1 VAL 176 HG13 -0.00 0.05 -0.25 -0.04 0.97 0.72 3h2nB1 VAL 176 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 3h2nB1 ARG 177 H 0.01 0.17 0.18 -0.55 8.46 8.26 3h2nB1 ARG 177 HA 0.02 0.06 0.39 -0.75 4.34 4.05 3h2nB1 ARG 177 HB2 -0.01 -0.00 -0.00 -0.04 1.90 1.85 3h2nB1 ARG 177 HB3 -0.02 -0.12 0.04 -0.04 1.80 1.66 3h2nB1 ARG 177 HG2 -0.00 0.01 0.07 -0.04 1.67 1.71 3h2nB1 ARG 177 HG3 -0.00 0.12 0.13 -0.04 1.67 1.87 3h2nB1 ARG 177 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.12 3h2nB1 ARG 177 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 3h2nB1 ASP 178 H 0.03 0.13 0.16 -0.55 8.40 8.17 3h2nB1 ASP 178 HA 0.19 0.12 0.23 -0.75 4.63 4.42 3h2nB1 ASP 178 HB2 0.02 -0.07 0.16 -0.04 2.71 2.78 3h2nB1 ASP 178 HB3 0.12 0.09 -0.05 -0.04 2.70 2.81 3h2nB1 GLU 179 H -0.10 0.05 -0.12 -0.55 8.60 7.88 3h2nB1 GLU 179 HA -0.47 0.10 0.37 -0.75 4.29 3.54 3h2nB1 GLU 179 HB2 -0.17 0.01 0.00 -0.04 2.09 1.89 3h2nB1 GLU 179 HB3 -0.46 0.06 0.11 -0.04 1.99 1.65 3h2nB1 GLU 179 HG2 -0.41 0.03 0.04 -0.04 2.34 1.96 3h2nB1 GLU 179 HG3 -0.80 0.02 0.04 -0.04 2.34 1.56 3h2nB1 ASN 180 H 0.01 0.37 -0.89 -0.55 8.53 7.47 3h2nB1 ASN 180 HA 0.04 0.17 0.89 -0.75 4.76 5.10 3h2nB1 ASN 180 HB2 0.01 0.10 -0.08 -0.04 2.88 2.87 3h2nB1 ASN 180 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 3h2nB1 ASN 180 HD21 0.02 0.22 -0.26 -0.04 7.03 6.97 3h2nB1 ASN 180 HD22 0.01 -0.11 -0.17 -0.04 7.74 7.43 3h2nB1 ILE 181 H 0.07 0.54 -0.08 -0.55 8.25 8.23 3h2nB1 ILE 181 HA -0.08 0.15 1.00 -0.75 4.18 4.50 3h2nB1 ILE 181 HB -0.26 0.11 0.13 -0.04 1.89 1.83 3h2nB1 ILE 181 HG12 -0.12 -0.05 -0.05 -0.04 1.49 1.23 3h2nB1 ILE 181 HG13 -0.05 0.08 -0.34 -0.04 1.21 0.87 3h2nB1 ILE 181 HG23 -0.53 -0.04 -0.15 -0.04 0.93 0.17 3h2nB1 ILE 181 HD13 -0.10 -0.04 -0.07 -0.04 0.88 0.63 3h2nB1 ILE 182 H -0.11 0.51 0.35 -0.55 8.25 8.45 3h2nB1 ILE 182 HA -0.00 0.29 0.76 -0.75 4.18 4.47 3h2nB1 ILE 182 HB -0.17 -0.10 -0.08 -0.04 1.89 1.49 3h2nB1 ILE 182 HG12 -0.00 0.12 -0.19 -0.04 1.49 1.37 3h2nB1 ILE 182 HG13 -0.06 -0.02 -0.63 -0.04 1.21 0.46 3h2nB1 ILE 182 HG23 -0.23 -0.02 -0.23 -0.04 0.93 0.41 3h2nB1 ILE 182 HD13 -0.30 -0.02 -0.24 -0.04 0.88 0.27 3h2nB1 LEU 183 H 0.02 0.81 0.32 -0.55 8.37 8.97 3h2nB1 LEU 183 HA -0.07 0.26 1.15 -0.75 4.35 4.93 3h2nB1 LEU 183 HB2 0.02 0.02 -0.02 -0.04 1.64 1.62 3h2nB1 LEU 183 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 3h2nB1 LEU 183 HG -0.06 0.04 -0.20 -0.04 1.64 1.38 3h2nB1 LEU 183 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3h2nB1 LEU 183 HD23 -0.21 0.02 -0.12 -0.04 0.89 0.54 3h2nB1 ASP 184 H -0.03 0.49 0.29 -0.55 8.40 8.59 3h2nB1 ASP 184 HA 0.00 0.37 0.95 -0.75 4.63 5.20 3h2nB1 ASP 184 HB2 -0.06 0.03 -0.33 -0.04 2.71 2.30 3h2nB1 ASP 184 HB3 -0.07 -0.09 0.01 -0.04 2.70 2.51 3h2nB1 PRO 185 HA -0.01 0.13 0.49 -0.51 4.44 4.54 3h2nB1 PRO 185 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.15 3h2nB1 PRO 185 HB3 -0.03 0.10 0.07 -0.04 2.02 2.11 3h2nB1 PRO 185 HG2 0.00 -0.17 0.04 -0.04 2.03 1.87 3h2nB1 PRO 185 HG3 0.00 0.09 0.03 -0.04 2.03 2.11 3h2nB1 PRO 185 HD2 0.02 0.35 0.40 -0.04 3.68 4.41 3h2nB1 PRO 185 HD3 0.02 0.19 0.12 -0.04 3.65 3.94 3h2nB1 GLY 186 H 0.01 0.02 -0.31 -0.55 8.43 7.60 3h2nB1 GLY 186 HA2 0.04 -0.03 0.25 -0.51 4.01 3.76 3h2nB1 GLY 186 HA3 0.02 0.42 0.31 -0.51 4.01 4.25 3h2nB1 ILE 187 H 0.04 -0.03 -0.07 -0.55 8.25 7.65 3h2nB1 ILE 187 HA -0.11 0.05 0.33 -0.75 4.18 3.70 3h2nB1 ILE 187 HB -0.01 0.10 0.05 -0.04 1.89 1.98 3h2nB1 ILE 187 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 3h2nB1 ILE 187 HG13 -0.07 0.01 -0.07 -0.04 1.21 1.03 3h2nB1 ILE 187 HG23 -0.42 -0.03 -0.14 -0.04 0.93 0.30 3h2nB1 ILE 187 HD13 -0.16 0.05 -0.08 -0.04 0.88 0.65 3h2nB1 GLY 188 H -0.19 0.10 0.15 -0.55 8.43 7.94 3h2nB1 GLY 188 HA2 -0.17 -0.08 0.36 -0.51 4.01 3.61 3h2nB1 GLY 188 HA3 -0.25 0.17 0.83 -0.51 4.01 4.25 3h2nB1 PHE 189 H 0.12 0.67 -0.04 -0.55 8.34 8.54 3h2nB1 PHE 189 HA -0.09 0.12 1.10 -0.75 4.62 5.00 3h2nB1 PHE 189 HB2 -0.19 0.26 0.15 -0.04 3.15 3.33 3h2nB1 PHE 189 HB3 -0.28 -0.07 0.08 -0.04 3.06 2.76 3h2nB1 PHE 189 HD2 -0.19 0.02 -0.19 -0.04 7.28 6.88 3h2nB1 PHE 189 HE2 -0.10 -0.03 -0.07 -0.04 7.38 7.14 3h2nB1 PHE 189 HZ -0.07 -0.04 -0.07 -0.04 7.32 7.10 3h2nB1 ALA 190 H 0.05 0.16 0.12 -0.55 8.40 8.18 3h2nB1 ALA 190 HA 0.07 -0.01 0.19 -0.75 4.34 3.84 3h2nB1 ALA 190 HB3 0.08 0.15 0.04 -0.04 1.41 1.64 3h2nB1 LYS 191 H 0.02 0.12 -0.50 -0.55 8.42 7.51 3h2nB1 LYS 191 HA 0.11 0.09 0.67 -0.75 4.32 4.44 3h2nB1 LYS 191 HB2 -0.07 -0.14 -0.11 -0.04 1.87 1.52 3h2nB1 LYS 191 HB3 -0.08 -0.13 -0.10 -0.04 1.79 1.44 3h2nB1 LYS 191 HG2 -0.07 -0.02 -0.10 -0.04 1.46 1.23 3h2nB1 LYS 191 HG3 0.09 0.38 -0.50 -0.04 1.46 1.40 3h2nB1 LYS 191 HD2 -0.07 -0.20 -0.04 -0.04 1.69 1.35 3h2nB1 LYS 191 HD3 -0.14 -0.10 -0.19 -0.04 1.68 1.21 3h2nB1 LYS 191 HE2 -0.05 0.03 -0.10 -0.04 2.99 2.83 3h2nB1 LYS 191 HE3 -0.12 -0.12 -0.07 -0.04 2.99 2.63 3h2nB1 THR 192 H 0.04 0.14 0.11 -0.55 8.28 8.02 3h2nB1 THR 192 HA -0.02 0.21 0.59 -0.75 4.39 4.42 3h2nB1 THR 192 HB -0.03 0.10 0.15 -0.04 4.32 4.50 3h2nB1 THR 192 HG23 0.03 0.05 0.09 -0.04 1.22 1.35 3h2nB1 PRO 193 HA -0.01 0.03 0.44 -0.51 4.44 4.39 3h2nB1 PRO 193 HB2 -0.28 0.11 -0.01 -0.04 2.28 2.05 3h2nB1 PRO 193 HB3 -0.18 0.04 0.11 -0.04 2.02 1.95 3h2nB1 PRO 193 HG2 -0.28 0.02 0.10 -0.04 2.03 1.83 3h2nB1 PRO 193 HG3 -0.45 0.12 0.09 -0.04 2.03 1.75 3h2nB1 PRO 193 HD2 -0.09 0.10 0.25 -0.04 3.68 3.90 3h2nB1 PRO 193 HD3 -0.10 0.18 0.17 -0.04 3.65 3.86 3h2nB1 GLU 194 H -0.05 0.11 -0.31 -0.55 8.60 7.81 3h2nB1 GLU 194 HA 0.03 0.15 0.41 -0.75 4.29 4.12 3h2nB1 GLU 194 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 3h2nB1 GLU 194 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.94 3h2nB1 GLU 194 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 3h2nB1 GLU 194 HG3 0.01 -0.01 0.00 -0.04 2.34 2.31 3h2nB1 GLN 195 H -0.04 0.10 -0.18 -0.55 8.47 7.80 3h2nB1 GLN 195 HA -0.08 0.10 0.58 -0.75 4.36 4.22 3h2nB1 GLN 195 HB2 -0.05 -0.04 0.16 -0.04 2.15 2.18 3h2nB1 GLN 195 HB3 -0.16 0.07 0.02 -0.04 2.02 1.90 3h2nB1 GLN 195 HG2 -0.08 0.00 0.05 -0.04 2.40 2.33 3h2nB1 GLN 195 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 3h2nB1 GLN 195 HE21 0.32 0.22 0.06 -0.04 6.97 7.53 3h2nB1 GLN 195 HE22 0.13 -0.01 0.03 -0.04 7.69 7.81 3h2nB1 ASN 196 H -0.12 0.50 -0.23 -0.55 8.53 8.13 3h2nB1 ASN 196 HA -0.27 0.03 0.52 -0.75 4.76 4.29 3h2nB1 ASN 196 HB2 -0.23 0.19 0.10 -0.04 2.88 2.89 3h2nB1 ASN 196 HB3 -1.04 -0.02 -0.06 -0.04 2.79 1.64 3h2nB1 ASN 196 HD21 -0.14 0.05 -0.10 -0.04 7.03 6.81 3h2nB1 ASN 196 HD22 -0.11 -0.01 -0.19 -0.04 7.74 7.39 3h2nB1 LEU 197 H -0.03 0.41 -0.22 -0.55 8.37 7.99 3h2nB1 LEU 197 HA 0.08 0.05 0.53 -0.75 4.35 4.25 3h2nB1 LEU 197 HB2 0.05 0.10 0.10 -0.04 1.64 1.85 3h2nB1 LEU 197 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 3h2nB1 LEU 197 HG 0.22 0.17 0.09 -0.04 1.64 2.07 3h2nB1 LEU 197 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.97 3h2nB1 LEU 197 HD23 0.27 -0.00 -0.03 -0.04 0.89 1.09 3h2nB1 GLU 198 H -0.05 0.36 -0.26 -0.55 8.60 8.11 3h2nB1 GLU 198 HA -0.02 0.09 0.48 -0.75 4.29 4.08 3h2nB1 GLU 198 HB2 -0.03 0.03 0.11 -0.04 2.09 2.15 3h2nB1 GLU 198 HB3 -0.07 0.05 0.23 -0.04 1.99 2.17 3h2nB1 GLU 198 HG2 -0.08 -0.03 -0.22 -0.04 2.34 1.97 3h2nB1 GLU 198 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 3h2nB1 ALA 199 H -0.11 0.49 -0.14 -0.55 8.40 8.09 3h2nB1 ALA 199 HA -0.09 0.02 0.33 -0.75 4.34 3.84 3h2nB1 ALA 199 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 3h2nB1 MET 200 H -0.08 0.49 -0.14 -0.55 8.47 8.20 3h2nB1 MET 200 HA -0.01 -0.00 0.41 -0.75 4.52 4.17 3h2nB1 MET 200 HB2 0.04 0.12 0.12 -0.04 2.15 2.39 3h2nB1 MET 200 HB3 0.07 -0.00 -0.04 -0.04 2.03 2.01 3h2nB1 MET 200 HG2 -0.12 0.14 0.08 -0.04 2.63 2.68 3h2nB1 MET 200 HG3 0.21 -0.06 -0.01 -0.04 2.56 2.66 3h2nB1 MET 200 HE3 0.08 0.05 0.03 -0.04 2.10 2.21 3h2nB1 ARG 201 H -0.01 0.34 -0.45 -0.55 8.46 7.79 3h2nB1 ARG 201 HA 0.01 0.05 0.36 -0.75 4.34 4.02 3h2nB1 ARG 201 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 3h2nB1 ARG 201 HB3 -0.00 0.07 0.20 -0.04 1.80 2.02 3h2nB1 ARG 201 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 3h2nB1 ARG 201 HG3 0.01 -0.01 0.11 -0.04 1.67 1.74 3h2nB1 ARG 201 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3h2nB1 ARG 201 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 3h2nB1 ASN 202 H -0.02 0.35 -0.44 -0.55 8.53 7.88 3h2nB1 ASN 202 HA -0.01 0.17 0.85 -0.75 4.76 5.02 3h2nB1 ASN 202 HB2 -0.04 0.09 0.08 -0.04 2.88 2.97 3h2nB1 ASN 202 HB3 -0.02 -0.12 0.16 -0.04 2.79 2.77 3h2nB1 ASN 202 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.87 3h2nB1 ASN 202 HD22 -0.03 0.33 0.03 -0.04 7.74 8.02 3h2nB1 LEU 203 H -0.01 0.40 -0.23 -0.55 8.37 7.99 3h2nB1 LEU 203 HA -0.01 -0.01 0.31 -0.75 4.35 3.88 3h2nB1 LEU 203 HB2 0.01 0.20 0.12 -0.04 1.64 1.93 3h2nB1 LEU 203 HB3 0.02 0.06 -0.12 -0.04 1.64 1.56 3h2nB1 LEU 203 HG -0.01 0.02 -0.00 -0.04 1.64 1.61 3h2nB1 LEU 203 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 3h2nB1 LEU 203 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.81 3h2nB1 GLU 204 H 0.01 0.12 -0.32 -0.55 8.60 7.86 3h2nB1 GLU 204 HA 0.02 0.27 0.47 -0.75 4.29 4.29 3h2nB1 GLU 204 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 3h2nB1 GLU 204 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 3h2nB1 GLU 204 HG2 0.00 -0.02 -0.26 -0.04 2.34 2.02 3h2nB1 GLU 204 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 3h2nB1 GLN 205 H -0.00 0.57 -0.27 -0.55 8.47 8.22 3h2nB1 GLN 205 HA 0.01 0.05 0.41 -0.75 4.36 4.07 3h2nB1 GLN 205 HB2 -0.01 0.14 0.10 -0.04 2.15 2.34 3h2nB1 GLN 205 HB3 0.00 -0.07 0.04 -0.04 2.02 1.94 3h2nB1 GLN 205 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 3h2nB1 GLN 205 HG3 -0.00 0.03 0.07 -0.04 2.39 2.45 3h2nB1 GLN 205 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.84 3h2nB1 GLN 205 HE22 -0.01 0.06 0.05 -0.04 7.69 7.75 3h2nB1 LEU 206 H 0.01 0.53 -0.27 -0.55 8.37 8.09 3h2nB1 LEU 206 HA 0.00 -0.00 0.36 -0.75 4.35 3.96 3h2nB1 LEU 206 HB2 0.03 0.21 0.05 -0.04 1.64 1.89 3h2nB1 LEU 206 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 3h2nB1 LEU 206 HG -0.02 0.05 0.03 -0.04 1.64 1.67 3h2nB1 LEU 206 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3h2nB1 LEU 206 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 3h2nB1 ASN 207 H 0.03 0.40 -0.39 -0.55 8.53 8.03 3h2nB1 ASN 207 HA 0.10 0.08 0.40 -0.75 4.76 4.58 3h2nB1 ASN 207 HB2 0.02 0.15 0.12 -0.04 2.88 3.12 3h2nB1 ASN 207 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 3h2nB1 ASN 207 HD21 0.03 0.34 0.21 -0.04 7.03 7.57 3h2nB1 ASN 207 HD22 0.01 -0.06 0.09 -0.04 7.74 7.74 3h2nB1 VAL 208 H 0.03 0.33 -0.35 -0.55 8.24 7.70 3h2nB1 VAL 208 HA 0.02 0.09 0.29 -0.75 4.13 3.78 3h2nB1 VAL 208 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 3h2nB1 VAL 208 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 3h2nB1 VAL 208 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 3h2nB1 LEU 209 H 0.06 0.40 -0.42 -0.55 8.37 7.87 3h2nB1 LEU 209 HA 0.16 0.04 0.43 -0.75 4.35 4.23 3h2nB1 LEU 209 HB2 0.10 0.09 0.07 -0.04 1.64 1.86 3h2nB1 LEU 209 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 3h2nB1 LEU 209 HG -0.09 0.05 0.06 -0.04 1.64 1.63 3h2nB1 LEU 209 HD13 -0.97 -0.01 -0.02 -0.04 0.93 -0.11 3h2nB1 LEU 209 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 3h2nB1 GLY 210 H 0.08 0.38 -0.28 -0.55 8.43 8.06 3h2nB1 GLY 210 HA2 0.01 0.05 0.25 -0.51 4.01 3.82 3h2nB1 GLY 210 HA3 -0.10 0.08 0.50 -0.51 4.01 3.97 3h2nB1 TYR 211 H 0.28 0.05 -0.15 -0.55 8.29 7.91 3h2nB1 TYR 211 HA 0.33 0.29 1.02 -0.75 4.56 5.45 3h2nB1 TYR 211 HB2 0.08 -0.13 -0.10 -0.04 3.06 2.86 3h2nB1 TYR 211 HB3 0.06 0.21 -0.00 -0.04 2.98 3.21 3h2nB1 TYR 211 HD2 0.05 0.05 -0.08 -0.04 7.15 7.13 3h2nB1 TYR 211 HE2 0.06 -0.04 -0.00 -0.04 6.85 6.83 3h2nB1 PRO 212 HA 0.18 0.07 0.61 -0.51 4.44 4.79 3h2nB1 PRO 212 HB2 0.11 -0.05 0.02 -0.04 2.28 2.32 3h2nB1 PRO 212 HB3 -0.12 0.01 0.09 -0.04 2.02 1.95 3h2nB1 PRO 212 HG2 -0.40 0.06 0.08 -0.04 2.03 1.73 3h2nB1 PRO 212 HG3 -1.65 0.04 0.09 -0.04 2.03 0.47 3h2nB1 PRO 212 HD2 0.08 0.38 0.32 -0.04 3.68 4.42 3h2nB1 PRO 212 HD3 -0.32 0.16 0.22 -0.04 3.65 3.67 3h2nB1 VAL 213 H 0.19 0.16 0.27 -0.55 8.24 8.31 3h2nB1 VAL 213 HA 0.11 0.34 1.01 -0.75 4.13 4.84 3h2nB1 VAL 213 HB 0.12 -0.08 0.09 -0.04 2.12 2.22 3h2nB1 VAL 213 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.82 3h2nB1 VAL 213 HG23 0.14 0.04 -0.18 -0.04 0.95 0.91 3h2nB1 LEU 214 H 0.05 0.80 0.35 -0.55 8.37 9.02 3h2nB1 LEU 214 HA 0.23 0.21 1.04 -0.75 4.35 5.08 3h2nB1 LEU 214 HB2 -0.21 0.06 -0.16 -0.04 1.64 1.29 3h2nB1 LEU 214 HB3 -0.09 -0.00 -0.06 -0.04 1.64 1.44 3h2nB1 LEU 214 HG 0.05 -0.02 -0.34 -0.04 1.64 1.29 3h2nB1 LEU 214 HD13 -0.28 0.01 -0.25 -0.04 0.93 0.37 3h2nB1 LEU 214 HD23 -0.04 -0.04 -0.41 -0.04 0.89 0.36 3h2nB1 LEU 215 H 0.11 0.69 0.23 -0.55 8.37 8.85 3h2nB1 LEU 215 HA 0.05 0.12 1.09 -0.75 4.35 4.86 3h2nB1 LEU 215 HB2 0.06 0.08 0.02 -0.04 1.64 1.76 3h2nB1 LEU 215 HB3 0.07 0.07 0.20 -0.04 1.64 1.94 3h2nB1 LEU 215 HG 0.08 -0.16 -0.35 -0.04 1.64 1.16 3h2nB1 LEU 215 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3h2nB1 LEU 215 HD23 0.07 0.01 -0.05 -0.04 0.89 0.89 3h2nB1 GLY 216 H 0.05 0.17 0.06 -0.55 8.43 8.17 3h2nB1 GLY 216 HA2 0.06 0.18 0.98 -0.51 4.01 4.73 3h2nB1 GLY 216 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 3h2nB1 THR 217 H 0.10 0.22 0.07 -0.55 8.28 8.12 3h2nB1 THR 217 HA 0.19 0.28 0.92 -0.75 4.39 5.02 3h2nB1 THR 217 HB 0.34 -0.05 0.05 -0.04 4.32 4.63 3h2nB1 THR 217 HG23 0.15 0.00 -0.18 -0.04 1.22 1.16 3h2nB1 SER 218 H 0.12 0.22 0.05 -0.55 8.46 8.31 3h2nB1 SER 218 HA 0.11 -0.04 0.26 -0.75 4.49 4.06 3h2nB1 SER 218 HB2 0.13 0.19 0.35 -0.04 3.95 4.58 3h2nB1 SER 218 HB3 0.29 0.10 0.18 -0.04 3.93 4.46 3h2nB1 ARG 219 H 0.03 0.11 0.20 -0.55 8.46 8.25 3h2nB1 ARG 219 HA -0.04 0.02 0.33 -0.75 4.34 3.89 3h2nB1 ARG 219 HB2 -0.15 0.15 -0.10 -0.04 1.90 1.76 3h2nB1 ARG 219 HB3 -0.11 0.05 0.19 -0.04 1.80 1.89 3h2nB1 ARG 219 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.50 3h2nB1 ARG 219 HG3 -0.06 -0.21 -0.19 -0.04 1.67 1.17 3h2nB1 ARG 219 HD2 -0.70 0.02 -0.08 -0.04 3.22 2.42 3h2nB1 ARG 219 HD3 -0.21 0.20 0.01 -0.04 3.22 3.17 3h2nB1 LYS 220 H 0.08 0.48 -0.18 -0.55 8.42 8.24 3h2nB1 LYS 220 HA 0.05 0.13 0.05 -0.75 4.32 3.79 3h2nB1 LYS 220 HB2 0.34 0.09 0.04 -0.04 1.87 2.30 3h2nB1 LYS 220 HB3 0.19 -0.16 0.08 -0.04 1.79 1.86 3h2nB1 LYS 220 HG2 0.04 -0.00 -0.09 -0.04 1.46 1.37 3h2nB1 LYS 220 HG3 0.13 0.06 -0.47 -0.04 1.46 1.14 3h2nB1 LYS 220 HD2 0.09 -0.02 -0.08 -0.04 1.69 1.63 3h2nB1 LYS 220 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.53 3h2nB1 LYS 220 HE2 0.06 -0.06 -0.13 -0.04 2.99 2.82 3h2nB1 LYS 220 HE3 0.11 -0.06 -0.29 -0.04 2.99 2.70 3h2nB1 SER 221 H 0.05 0.21 0.18 -0.55 8.46 8.35 3h2nB1 SER 221 HA 0.02 0.11 0.45 -0.75 4.49 4.32 3h2nB1 SER 221 HB2 0.01 0.08 0.15 -0.04 3.95 4.14 3h2nB1 SER 221 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 3h2nB1 PHE 222 H 0.42 0.11 -0.23 -0.55 8.34 8.08 3h2nB1 PHE 222 HA 0.03 0.10 0.51 -0.75 4.62 4.50 3h2nB1 PHE 222 HB2 0.01 0.08 0.11 -0.04 3.15 3.31 3h2nB1 PHE 222 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.04 3h2nB1 PHE 222 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.09 3h2nB1 PHE 222 HE2 0.01 0.07 -0.07 -0.04 7.38 7.34 3h2nB1 PHE 222 HZ 0.01 0.01 -0.07 -0.04 7.32 7.24 3h2nB1 ILE 223 H -0.42 0.31 -0.33 -0.55 8.25 7.26 3h2nB1 ILE 223 HA -0.50 0.10 0.53 -0.75 4.18 3.56 3h2nB1 ILE 223 HB -0.24 0.22 -0.03 -0.04 1.89 1.79 3h2nB1 ILE 223 HG12 -0.55 0.07 -0.11 -0.04 1.49 0.86 3h2nB1 ILE 223 HG13 -1.31 -0.08 -0.08 -0.04 1.21 -0.30 3h2nB1 ILE 223 HG23 -0.16 -0.00 -0.18 -0.04 0.93 0.55 3h2nB1 ILE 223 HD13 -0.15 -0.03 -0.15 -0.04 0.88 0.51 3h2nB1 GLY 224 H -0.08 0.29 -0.18 -0.55 8.43 7.92 3h2nB1 GLY 224 HA2 -0.05 0.05 0.43 -0.51 4.01 3.93 3h2nB1 GLY 224 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 3h2nB1 HIS 225 H 0.10 0.40 -0.16 -0.55 8.41 8.21 3h2nB1 HIS 225 HA -0.01 0.07 0.46 -0.75 4.63 4.40 3h2nB1 HIS 225 HB2 0.02 -0.02 0.10 -0.04 3.26 3.32 3h2nB1 HIS 225 HB3 0.04 0.03 0.12 -0.04 3.20 3.35 3h2nB1 HIS 225 HD2 0.04 0.02 -0.18 -0.04 6.97 6.80 3h2nB1 HIS 225 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 3h2nB1 VAL 226 H -0.01 0.28 -0.35 -0.55 8.24 7.62 3h2nB1 VAL 226 HA -0.10 0.09 0.62 -0.75 4.13 3.99 3h2nB1 VAL 226 HB -0.08 0.01 0.18 -0.04 2.12 2.19 3h2nB1 VAL 226 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 3h2nB1 VAL 226 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 3h2nB1 LEU 227 H -0.08 0.54 -0.00 -0.55 8.37 8.28 3h2nB1 LEU 227 HA -0.06 0.09 0.19 -0.75 4.35 3.82 3h2nB1 LEU 227 HB2 -0.07 0.05 0.04 -0.04 1.64 1.61 3h2nB1 LEU 227 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 3h2nB1 LEU 227 HG -0.09 0.02 0.04 -0.04 1.64 1.57 3h2nB1 LEU 227 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.79 3h2nB1 LEU 227 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 3h2nB1 ASP 228 H -0.08 0.26 -0.43 -0.55 8.40 7.60 3h2nB1 ASP 228 HA -0.05 0.11 0.32 -0.75 4.63 4.25 3h2nB1 ASP 228 HB2 -0.08 0.05 -0.01 -0.04 2.71 2.63 3h2nB1 ASP 228 HB3 -0.05 0.08 0.17 -0.04 2.70 2.86 3h2nB1 LEU 229 H -0.04 0.23 0.08 -0.55 8.37 8.10 3h2nB1 LEU 229 HA -0.03 0.19 0.77 -0.75 4.35 4.53 3h2nB1 LEU 229 HB2 -0.05 -0.12 -0.15 -0.04 1.64 1.29 3h2nB1 LEU 229 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.49 3h2nB1 LEU 229 HG -0.04 0.28 -0.43 -0.04 1.64 1.41 3h2nB1 LEU 229 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 3h2nB1 LEU 229 HD23 -0.03 -0.00 0.07 -0.04 0.89 0.89 3h2nB1 PRO 230 HA -0.02 0.15 0.57 -0.51 4.44 4.63 3h2nB1 PRO 230 HB2 -0.02 -0.07 0.02 -0.04 2.28 2.17 3h2nB1 PRO 230 HB3 -0.02 0.10 0.09 -0.04 2.02 2.16 3h2nB1 PRO 230 HG2 -0.03 -0.10 0.01 -0.04 2.03 1.88 3h2nB1 PRO 230 HG3 -0.02 0.11 0.05 -0.04 2.03 2.13 3h2nB1 PRO 230 HD2 -0.03 0.12 0.21 -0.04 3.68 3.95 3h2nB1 PRO 230 HD3 -0.02 0.21 0.14 -0.04 3.65 3.94 3h2nB1 VAL 231 H -0.03 0.17 0.14 -0.55 8.24 7.97 3h2nB1 VAL 231 HA -0.05 0.12 0.18 -0.75 4.13 3.63 3h2nB1 VAL 231 HB -0.04 0.02 0.14 -0.04 2.12 2.21 3h2nB1 VAL 231 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.85 3h2nB1 VAL 231 HG23 -0.09 0.05 0.03 -0.04 0.95 0.89 3h2nB1 GLU 232 H -0.04 0.09 -0.27 -0.55 8.60 7.84 3h2nB1 GLU 232 HA -0.06 0.13 0.71 -0.75 4.29 4.32 3h2nB1 GLU 232 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 3h2nB1 GLU 232 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.95 3h2nB1 GLU 232 HG2 -0.03 0.05 -0.25 -0.04 2.34 2.07 3h2nB1 GLU 232 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.28 3h2nB1 GLU 233 H -0.04 0.66 -0.19 -0.55 8.60 8.49 3h2nB1 GLU 233 HA -0.03 0.15 0.84 -0.75 4.29 4.49 3h2nB1 GLU 233 HB2 -0.03 0.11 0.07 -0.04 2.09 2.20 3h2nB1 GLU 233 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.10 3h2nB1 GLU 233 HG2 -0.03 -0.10 -0.17 -0.04 2.34 2.01 3h2nB1 GLU 233 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 3h2nB1 ARG 234 H -0.05 0.26 -0.42 -0.55 8.46 7.70 3h2nB1 ARG 234 HA -0.05 0.22 0.84 -0.75 4.34 4.58 3h2nB1 ARG 234 HB2 -0.06 0.10 0.03 -0.04 1.90 1.93 3h2nB1 ARG 234 HB3 -0.08 -0.14 0.08 -0.04 1.80 1.62 3h2nB1 ARG 234 HG2 -0.07 0.04 -0.36 -0.04 1.67 1.24 3h2nB1 ARG 234 HG3 -0.05 0.11 -0.49 -0.04 1.67 1.19 3h2nB1 ARG 234 HD2 -0.06 0.14 -0.06 -0.04 3.22 3.20 3h2nB1 ARG 234 HD3 -0.08 -0.09 -0.21 -0.04 3.22 2.80 3h2nB1 LEU 235 H -0.03 0.25 -0.16 -0.55 8.37 7.88 3h2nB1 LEU 235 HA -0.01 0.05 0.50 -0.75 4.35 4.14 3h2nB1 LEU 235 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 3h2nB1 LEU 235 HB3 -0.01 0.05 0.06 -0.04 1.64 1.69 3h2nB1 LEU 235 HG 0.01 -0.08 0.04 -0.04 1.64 1.57 3h2nB1 LEU 235 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 3h2nB1 LEU 235 HD23 -0.00 0.00 -0.24 -0.04 0.89 0.61 3h2nB1 GLU 236 H -0.02 0.18 -0.06 -0.55 8.60 8.14 3h2nB1 GLU 236 HA -0.01 0.13 0.57 -0.75 4.29 4.22 3h2nB1 GLU 236 HB2 -0.03 0.02 0.05 -0.04 2.09 2.10 3h2nB1 GLU 236 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.98 3h2nB1 GLU 236 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 3h2nB1 GLU 236 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 3h2nB1 GLY 237 H -0.05 0.13 -0.21 -0.55 8.43 7.75 3h2nB1 GLY 237 HA2 -0.07 0.12 0.42 -0.51 4.01 3.97 3h2nB1 GLY 237 HA3 -0.10 0.08 0.21 -0.51 4.01 3.70 3h2nB1 THR 238 H -0.04 0.42 -0.34 -0.55 8.28 7.77 3h2nB1 THR 238 HA -0.02 0.01 0.38 -0.75 4.39 4.01 3h2nB1 THR 238 HB 0.01 0.16 0.19 -0.04 4.32 4.64 3h2nB1 THR 238 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.08 3h2nB1 GLY 239 H -0.00 0.49 -0.14 -0.55 8.43 8.23 3h2nB1 GLY 239 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 3h2nB1 GLY 239 HA3 0.01 0.11 0.30 -0.51 4.01 3.92 3h2nB1 ALA 240 H -0.01 0.49 -0.21 -0.55 8.40 8.12 3h2nB1 ALA 240 HA 0.01 0.05 0.50 -0.75 4.34 4.14 3h2nB1 ALA 240 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3h2nB1 THR 241 H 0.01 0.37 -0.17 -0.55 8.28 7.94 3h2nB1 THR 241 HA 0.09 0.05 0.45 -0.75 4.39 4.21 3h2nB1 THR 241 HB 0.20 -0.06 0.02 -0.04 4.32 4.44 3h2nB1 THR 241 HG23 0.04 0.07 0.03 -0.04 1.22 1.32 3h2nB1 VAL 242 H 0.04 0.58 -0.12 -0.55 8.24 8.19 3h2nB1 VAL 242 HA 0.05 -0.00 0.53 -0.75 4.13 3.96 3h2nB1 VAL 242 HB 0.03 0.08 0.16 -0.04 2.12 2.35 3h2nB1 VAL 242 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 3h2nB1 VAL 242 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 3h2nB1 CYS 243 H 0.03 0.61 -0.04 -0.55 8.50 8.54 3h2nB1 CYS 243 HA 0.02 0.03 0.34 -0.75 4.58 4.21 3h2nB1 CYS 243 HB2 0.02 0.09 0.16 -0.04 2.97 3.19 3h2nB1 CYS 243 HB3 0.02 -0.00 -0.01 -0.04 2.97 2.93 3h2nB1 LEU 244 H 0.03 0.53 -0.13 -0.55 8.37 8.26 3h2nB1 LEU 244 HA 0.02 0.06 0.42 -0.75 4.35 4.10 3h2nB1 LEU 244 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 3h2nB1 LEU 244 HB3 0.05 0.00 0.07 -0.04 1.64 1.72 3h2nB1 LEU 244 HG 0.03 0.04 -0.15 -0.04 1.64 1.52 3h2nB1 LEU 244 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 3h2nB1 LEU 244 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 3h2nB1 GLY 245 H 0.05 0.53 -0.21 -0.55 8.43 8.25 3h2nB1 GLY 245 HA2 0.04 0.01 0.35 -0.51 4.01 3.89 3h2nB1 GLY 245 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 3h2nB1 ILE 246 H 0.03 0.49 -0.24 -0.55 8.25 7.98 3h2nB1 ILE 246 HA 0.03 0.04 0.55 -0.75 4.18 4.04 3h2nB1 ILE 246 HB 0.02 0.08 0.12 -0.04 1.89 2.07 3h2nB1 ILE 246 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 3h2nB1 ILE 246 HG13 0.03 0.05 -0.00 -0.04 1.21 1.25 3h2nB1 ILE 246 HG23 0.01 0.01 -0.13 -0.04 0.93 0.79 3h2nB1 ILE 246 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 3h2nB1 GLU 247 H 0.02 0.63 0.02 -0.55 8.60 8.73 3h2nB1 GLU 247 HA 0.01 0.06 0.53 -0.75 4.29 4.14 3h2nB1 GLU 247 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 3h2nB1 GLU 247 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 3h2nB1 GLU 247 HG2 0.01 0.03 0.12 -0.04 2.34 2.45 3h2nB1 GLU 247 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 3h2nB1 LYS 248 H 0.02 0.23 -0.63 -0.55 8.42 7.50 3h2nB1 LYS 248 HA 0.01 0.15 0.74 -0.75 4.32 4.47 3h2nB1 LYS 248 HB2 0.03 0.08 0.06 -0.04 1.87 2.00 3h2nB1 LYS 248 HB3 0.02 -0.16 0.03 -0.04 1.79 1.65 3h2nB1 LYS 248 HG2 0.01 -0.06 0.00 -0.04 1.46 1.38 3h2nB1 LYS 248 HG3 0.02 0.05 -0.13 -0.04 1.46 1.35 3h2nB1 LYS 248 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 3h2nB1 LYS 248 HD3 0.01 -0.29 -0.02 -0.04 1.68 1.33 3h2nB1 LYS 248 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 3h2nB1 LYS 248 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 3h2nB1 GLY 249 H 0.03 0.49 -0.31 -0.55 8.43 8.09 3h2nB1 GLY 249 HA2 0.04 0.09 0.23 -0.51 4.01 3.86 3h2nB1 GLY 249 HA3 0.04 0.07 0.52 -0.51 4.01 4.13 3h2nB1 CYS 250 H 0.05 0.37 0.11 -0.55 8.50 8.48 3h2nB1 CYS 250 HA 0.10 0.00 0.53 -0.75 4.58 4.46 3h2nB1 CYS 250 HB2 0.06 0.00 -0.15 -0.04 2.97 2.83 3h2nB1 CYS 250 HB3 0.09 0.00 0.04 -0.04 2.97 3.06 3h2nB1 GLU 251 H 0.11 0.45 0.44 -0.55 8.60 9.05 3h2nB1 GLU 251 HA -0.12 0.27 0.92 -0.75 4.29 4.61 3h2nB1 GLU 251 HB2 -0.08 -0.11 0.19 -0.04 2.09 2.05 3h2nB1 GLU 251 HB3 -0.76 -0.01 0.08 -0.04 1.99 1.26 3h2nB1 GLU 251 HG2 -0.28 -0.03 0.09 -0.04 2.34 2.09 3h2nB1 GLU 251 HG3 0.00 0.16 0.10 -0.04 2.34 2.56 3h2nB1 PHE 252 H 0.20 0.38 0.32 -0.55 8.34 8.69 3h2nB1 PHE 252 HA -0.00 0.36 0.93 -0.75 4.62 5.15 3h2nB1 PHE 252 HB2 -0.01 -0.19 -0.08 -0.04 3.15 2.83 3h2nB1 PHE 252 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.97 3h2nB1 PHE 252 HD2 -0.04 0.02 -0.28 -0.04 7.28 6.94 3h2nB1 PHE 252 HE2 -0.10 0.01 -0.18 -0.04 7.38 7.06 3h2nB1 PHE 252 HZ -0.14 0.06 -0.14 -0.04 7.32 7.06 3h2nB1 VAL 253 H 0.14 0.62 0.31 -0.55 8.24 8.76 3h2nB1 VAL 253 HA 0.09 0.20 0.77 -0.75 4.13 4.44 3h2nB1 VAL 253 HB 0.07 -0.06 0.04 -0.04 2.12 2.13 3h2nB1 VAL 253 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 3h2nB1 VAL 253 HG23 0.06 0.01 -0.11 -0.04 0.95 0.87 3h2nB1 ARG 254 H 0.05 0.57 0.24 -0.55 8.46 8.77 3h2nB1 ARG 254 HA 0.01 0.30 0.78 -0.75 4.34 4.67 3h2nB1 ARG 254 HB2 0.00 -0.00 -0.12 -0.04 1.90 1.74 3h2nB1 ARG 254 HB3 0.02 -0.14 0.13 -0.04 1.80 1.78 3h2nB1 ARG 254 HG2 -0.05 -0.04 -0.29 -0.04 1.67 1.25 3h2nB1 ARG 254 HG3 -0.04 0.10 -0.15 -0.04 1.67 1.54 3h2nB1 ARG 254 HD2 -0.03 0.01 -0.18 -0.04 3.22 2.98 3h2nB1 ARG 254 HD3 0.00 -0.06 -0.14 -0.04 3.22 2.99 3h2nB1 VAL 255 H -0.03 0.80 0.30 -0.55 8.24 8.76 3h2nB1 VAL 255 HA 0.03 0.09 1.08 -0.75 4.13 4.58 3h2nB1 VAL 255 HB 0.06 -0.17 -0.17 -0.04 2.12 1.80 3h2nB1 VAL 255 HG13 0.05 -0.01 -0.40 -0.04 0.97 0.57 3h2nB1 VAL 255 HG23 0.02 0.05 -0.31 -0.04 0.95 0.66 3h2nB1 HIS 256 H 0.25 0.07 0.14 -0.55 8.41 8.33 3h2nB1 HIS 256 HA 0.04 0.22 0.96 -0.75 4.63 5.10 3h2nB1 HIS 256 HB2 0.03 -0.06 0.05 -0.04 3.26 3.24 3h2nB1 HIS 256 HB3 0.05 0.07 0.05 -0.04 3.20 3.33 3h2nB1 HIS 256 HD2 0.05 0.05 -0.04 -0.04 6.97 6.98 3h2nB1 HIS 256 HE1 0.03 0.19 -0.05 -0.04 7.75 7.88 3h2nB1 ASP 257 H 0.11 0.04 -0.06 -0.55 8.40 7.95 3h2nB1 ASP 257 HA 0.07 0.23 0.61 -0.75 4.63 4.78 3h2nB1 ASP 257 HB2 0.04 -0.03 0.18 -0.04 2.71 2.86 3h2nB1 ASP 257 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 3h2nB1 VAL 258 H 0.04 0.45 0.01 -0.55 8.24 8.19 3h2nB1 VAL 258 HA 0.00 0.04 0.11 -0.75 4.13 3.53 3h2nB1 VAL 258 HB -0.02 0.01 0.06 -0.04 2.12 2.13 3h2nB1 VAL 258 HG13 -0.06 0.07 -0.35 -0.04 0.97 0.59 3h2nB1 VAL 258 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 3h2nB1 LYS 259 H 0.01 0.04 -0.16 -0.55 8.42 7.76 3h2nB1 LYS 259 HA -0.01 0.41 0.33 -0.75 4.32 4.31 3h2nB1 LYS 259 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 3h2nB1 LYS 259 HB3 0.01 -0.14 0.10 -0.04 1.79 1.72 3h2nB1 LYS 259 HG2 0.00 -0.03 -0.27 -0.04 1.46 1.12 3h2nB1 LYS 259 HG3 -0.00 0.13 0.04 -0.04 1.46 1.59 3h2nB1 LYS 259 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3h2nB1 LYS 259 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 3h2nB1 LYS 259 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3h2nB1 LYS 259 HE3 0.00 0.07 -0.01 -0.04 2.99 3.01 3h2nB1 GLU 260 H 0.01 -0.01 -0.18 -0.55 8.60 7.89 3h2nB1 GLU 260 HA 0.01 0.12 0.40 -0.75 4.29 4.06 3h2nB1 GLU 260 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 3h2nB1 GLU 260 HB3 0.01 0.01 -0.03 -0.04 1.99 1.95 3h2nB1 GLU 260 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 3h2nB1 GLU 260 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 3h2nB1 MET 261 H 0.02 0.56 -0.08 -0.55 8.47 8.42 3h2nB1 MET 261 HA 0.02 -0.01 0.42 -0.75 4.52 4.20 3h2nB1 MET 261 HB2 0.03 0.14 -0.07 -0.04 2.15 2.21 3h2nB1 MET 261 HB3 0.03 -0.02 -0.05 -0.04 2.03 1.95 3h2nB1 MET 261 HG2 0.03 0.10 0.06 -0.04 2.63 2.78 3h2nB1 MET 261 HG3 0.05 -0.13 -0.09 -0.04 2.56 2.34 3h2nB1 MET 261 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.01 3h2nB1 SER 262 H 0.01 0.48 -0.34 -0.55 8.46 8.06 3h2nB1 SER 262 HA 0.02 0.02 0.53 -0.75 4.49 4.31 3h2nB1 SER 262 HB2 -0.01 0.17 0.20 -0.04 3.95 4.27 3h2nB1 SER 262 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 3h2nB1 ARG 263 H 0.01 0.44 -0.09 -0.55 8.46 8.26 3h2nB1 ARG 263 HA 0.01 0.09 0.63 -0.75 4.34 4.32 3h2nB1 ARG 263 HB2 0.01 0.12 0.18 -0.04 1.90 2.16 3h2nB1 ARG 263 HB3 0.01 -0.06 0.02 -0.04 1.80 1.73 3h2nB1 ARG 263 HG2 0.00 -0.00 0.07 -0.04 1.67 1.70 3h2nB1 ARG 263 HG3 0.00 0.31 0.16 -0.04 1.67 2.10 3h2nB1 ARG 263 HD2 0.00 -0.07 -0.00 -0.04 3.22 3.11 3h2nB1 ARG 263 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 3h2nB1 MET 264 H 0.01 0.33 -0.18 -0.55 8.47 8.09 3h2nB1 MET 264 HA 0.01 0.07 0.39 -0.75 4.52 4.24 3h2nB1 MET 264 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 3h2nB1 MET 264 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.98 3h2nB1 MET 264 HG2 0.01 0.01 0.01 -0.04 2.63 2.61 3h2nB1 MET 264 HG3 0.01 0.11 0.02 -0.04 2.56 2.66 3h2nB1 MET 264 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.01 3h2nB1 ALA 265 H 0.02 0.67 -0.05 -0.55 8.40 8.49 3h2nB1 ALA 265 HA 0.02 -0.04 0.35 -0.75 4.34 3.92 3h2nB1 ALA 265 HB3 0.03 0.02 0.07 -0.04 1.41 1.50 3h2nB1 LYS 266 H 0.02 0.51 -0.30 -0.55 8.42 8.09 3h2nB1 LYS 266 HA 0.01 0.01 0.40 -0.75 4.32 3.99 3h2nB1 LYS 266 HB2 0.02 0.16 0.18 -0.04 1.87 2.19 3h2nB1 LYS 266 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 3h2nB1 LYS 266 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.31 3h2nB1 LYS 266 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 3h2nB1 LYS 266 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 3h2nB1 LYS 266 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3h2nB1 LYS 266 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3h2nB1 LYS 266 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3h2nB1 MET 267 H 0.01 0.38 -0.31 -0.55 8.47 8.00 3h2nB1 MET 267 HA 0.00 0.05 0.56 -0.75 4.52 4.39 3h2nB1 MET 267 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 3h2nB1 MET 267 HB3 0.01 0.02 0.16 -0.04 2.03 2.18 3h2nB1 MET 267 HG2 0.00 -0.05 -0.01 -0.04 2.63 2.53 3h2nB1 MET 267 HG3 0.00 -0.02 -0.08 -0.04 2.56 2.43 3h2nB1 MET 267 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 3h2nB1 MET 268 H 0.01 0.61 0.00 -0.55 8.47 8.55 3h2nB1 MET 268 HA 0.01 -0.00 0.51 -0.75 4.52 4.28 3h2nB1 MET 268 HB2 0.01 0.12 0.20 -0.04 2.15 2.44 3h2nB1 MET 268 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.96 3h2nB1 MET 268 HG2 0.01 0.09 0.03 -0.04 2.63 2.72 3h2nB1 MET 268 HG3 0.02 -0.06 0.03 -0.04 2.56 2.50 3h2nB1 MET 268 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 3h2nB1 ASP 269 H 0.00 0.66 0.05 -0.55 8.40 8.56 3h2nB1 ASP 269 HA -0.00 -0.04 0.38 -0.75 4.63 4.22 3h2nB1 ASP 269 HB2 -0.00 0.17 0.14 -0.04 2.71 2.97 3h2nB1 ASP 269 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 3h2nB1 ALA 270 H 0.00 0.37 -0.40 -0.55 8.40 7.82 3h2nB1 ALA 270 HA -0.00 0.03 0.36 -0.75 4.34 3.97 3h2nB1 ALA 270 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3h2nB1 MET 271 H 0.00 0.41 -0.05 -0.55 8.47 8.29 3h2nB1 MET 271 HA -0.00 0.04 0.59 -0.75 4.52 4.39 3h2nB1 MET 271 HB2 0.00 0.04 0.23 -0.04 2.15 2.38 3h2nB1 MET 271 HB3 0.00 -0.06 0.04 -0.04 2.03 1.97 3h2nB1 MET 271 HG2 0.00 -0.04 0.05 -0.04 2.63 2.60 3h2nB1 MET 271 HG3 0.00 0.07 0.06 -0.04 2.56 2.66 3h2nB1 MET 271 HE3 0.00 0.01 -0.06 -0.04 2.10 2.02 3h2nB1 ILE 272 H -0.00 0.61 -0.00 -0.55 8.25 8.31 3h2nB1 ILE 272 HA -0.00 0.06 0.36 -0.75 4.18 3.84 3h2nB1 ILE 272 HB -0.00 0.01 0.10 -0.04 1.89 1.96 3h2nB1 ILE 272 HG12 -0.00 -0.07 -0.14 -0.04 1.49 1.23 3h2nB1 ILE 272 HG13 -0.00 0.03 -0.23 -0.04 1.21 0.97 3h2nB1 ILE 272 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 3h2nB1 ILE 272 HD13 0.00 0.00 -0.16 -0.04 0.88 0.69 3h2nB1 GLY 273 H -0.00 0.31 -0.43 -0.55 8.43 7.76 3h2nB1 GLY 273 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 3h2nB1 GLY 273 HA3 -0.01 0.08 0.59 -0.51 4.01 4.16 3h2nB1 LYS 274 H -0.01 0.10 -0.13 -0.55 8.42 7.83 3h2nB1 LYS 274 HA -0.01 0.17 0.47 -0.75 4.32 4.19 3h2nB1 LYS 274 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.76 3h2nB1 LYS 274 HB3 -0.01 -0.13 0.04 -0.04 1.79 1.65 3h2nB1 LYS 274 HG2 -0.02 0.15 -0.32 -0.04 1.46 1.23 3h2nB1 LYS 274 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.41 3h2nB1 LYS 274 HD2 -0.04 -0.28 -0.41 -0.04 1.69 0.92 3h2nB1 LYS 274 HD3 -0.02 0.12 -0.35 -0.04 1.68 1.38 3h2nB1 LYS 274 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 3h2nB1 LYS 274 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.80