============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 7 1.040 15.930 19.572 39.399 -99.200 -91.000 TRP6 7 1.020 14.054 18.169 38.968 -99.200 -91.000 TYR 12 0.840 15.633 14.319 39.505 -99.200 -91.000 TRP 25 1.040 36.902 18.519 31.790 -99.200 -91.000 TRP6 25 1.020 36.482 16.272 31.126 -99.200 -91.000 PHE 27 1.000 34.985 15.974 40.127 -99.200 -91.000 PHE 38 1.000 16.394 10.087 41.530 -99.200 -91.000 PHE 68 1.000 34.786 22.865 25.117 -99.200 -91.000 PHE 73 1.000 26.449 15.765 29.218 -99.200 -91.000 TYR 75 0.840 34.125 8.028 27.145 -99.200 -91.000 TYR 88 0.840 38.261 4.469 35.322 -99.200 -91.000 TYR 90 0.840 38.997 13.077 40.698 -99.200 -91.000 TYR 99 0.840 33.667 1.646 29.656 -99.200 -91.000 PHE 111 1.000 25.884 17.288 23.055 -99.200 -91.000 HIS 140 0.900 36.075 37.863 37.812 -99.200 -91.000 PHE 143 1.000 32.249 30.767 41.786 -99.200 -91.000 PHE 145 1.000 40.230 33.057 47.702 -99.200 -91.000 TYR 146 0.840 29.051 32.122 47.651 -99.200 -91.000 TYR 151 0.840 30.268 35.672 42.441 -99.200 -91.000 PHE 152 1.000 26.096 41.794 39.605 -99.200 -91.000 HIS 163 0.900 34.337 25.815 38.199 -99.200 -91.000 TYR 170 0.840 13.807 27.903 38.850 -99.200 -91.000 PHE 172 1.000 10.651 33.567 45.612 -99.200 -91.000 TYR 182 0.840 18.296 31.354 45.251 -99.200 -91.000 TRP 183 1.040 20.603 31.120 37.135 -99.200 -91.000 TRP6 183 1.020 18.901 29.856 36.004 -99.200 -91.000 TRP 189 1.040 36.267 24.483 42.851 -99.200 -91.000 TRP6 189 1.020 36.020 26.819 42.678 -99.200 -91.000 TRP 193 1.040 34.149 27.483 47.174 -99.200 -91.000 TRP6 193 1.020 32.044 27.786 46.062 -99.200 -91.000 TYR 198 0.840 24.870 22.242 46.577 -99.200 -91.000 HIS 208 0.900 26.966 38.666 37.533 -99.200 -91.000 TYR 217 0.840 18.846 18.831 28.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6sB1 LEU 1 HA 0.05 -0.04 0.16 -0.75 4.35 3.76 3h6sB1 LEU 1 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.51 3h6sB1 LEU 1 HB3 0.10 0.12 -0.08 -0.04 1.64 1.75 3h6sB1 LEU 1 HG 0.03 -0.07 -0.02 -0.04 1.64 1.54 3h6sB1 LEU 1 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 3h6sB1 LEU 1 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 3h6sB1 PRO 2 HA -0.00 -0.01 0.41 -0.51 4.44 4.33 3h6sB1 PRO 2 HB2 -0.10 0.05 -0.03 -0.04 2.28 2.16 3h6sB1 PRO 2 HB3 -0.09 0.02 0.18 -0.04 2.02 2.09 3h6sB1 PRO 2 HG2 -0.05 0.07 0.09 -0.04 2.03 2.10 3h6sB1 PRO 2 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 3h6sB1 PRO 2 HD2 0.13 0.07 0.11 -0.04 3.68 3.95 3h6sB1 PRO 2 HD3 0.05 0.10 0.14 -0.04 3.65 3.91 3h6sB1 LYS 3 H 0.01 0.07 0.20 -0.55 8.42 8.14 3h6sB1 LYS 3 HA 0.10 0.21 0.74 -0.75 4.32 4.62 3h6sB1 LYS 3 HB2 0.06 -0.05 0.13 -0.04 1.87 1.97 3h6sB1 LYS 3 HB3 -0.07 -0.00 0.13 -0.04 1.79 1.81 3h6sB1 LYS 3 HG2 -0.04 0.16 -0.03 -0.04 1.46 1.51 3h6sB1 LYS 3 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 3h6sB1 LYS 3 HD2 -0.29 -0.05 0.03 -0.04 1.69 1.35 3h6sB1 LYS 3 HD3 -0.13 0.00 -0.01 -0.04 1.68 1.50 3h6sB1 LYS 3 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 3h6sB1 LYS 3 HE3 -0.05 0.02 0.03 -0.04 2.99 2.95 3h6sB1 SER 4 H -0.10 0.17 -0.08 -0.55 8.46 7.90 3h6sB1 SER 4 HA -0.32 0.24 0.72 -0.75 4.49 4.37 3h6sB1 SER 4 HB2 -0.04 -0.10 -0.04 -0.04 3.95 3.74 3h6sB1 SER 4 HB3 -0.18 0.00 -0.12 -0.04 3.93 3.60 3h6sB1 VAL 5 H -0.59 0.72 0.39 -0.55 8.24 8.21 3h6sB1 VAL 5 HA -0.49 0.13 0.73 -0.75 4.13 3.74 3h6sB1 VAL 5 HB -0.83 -0.13 -0.01 -0.04 2.12 1.11 3h6sB1 VAL 5 HG13 -0.65 0.03 -0.11 -0.04 0.97 0.20 3h6sB1 VAL 5 HG23 -0.40 0.01 -0.26 -0.04 0.95 0.26 3h6sB1 ASP 6 H -0.51 0.26 0.01 -0.55 8.40 7.61 3h6sB1 ASP 6 HA -0.11 0.17 0.54 -0.75 4.63 4.47 3h6sB1 ASP 6 HB2 -0.12 0.14 -0.02 -0.04 2.71 2.66 3h6sB1 ASP 6 HB3 -0.15 0.00 0.15 -0.04 2.70 2.66 3h6sB1 TRP 7 H -0.03 0.83 0.24 -0.55 7.97 8.46 3h6sB1 TRP 7 HA -0.13 0.09 0.36 -0.75 4.62 4.19 3h6sB1 TRP 7 HB2 -0.03 0.04 0.15 -0.04 3.23 3.35 3h6sB1 TRP 7 HB3 -0.11 -0.01 0.12 -0.04 3.23 3.19 3h6sB1 TRP 7 HD1 -0.01 -0.00 -0.27 -0.04 7.22 6.89 3h6sB1 TRP 7 HE1 -0.03 0.53 -0.04 -0.04 10.20 10.62 3h6sB1 TRP 7 HE3 -1.10 -0.08 0.04 -0.04 7.59 6.41 3h6sB1 TRP 7 HZ2 -0.10 0.28 -0.09 -0.04 7.44 7.49 3h6sB1 TRP 7 HZ3 -0.36 0.01 -0.02 -0.04 7.13 6.72 3h6sB1 TRP 7 HH2 -0.12 0.04 -0.07 -0.04 7.19 7.00 3h6sB1 ARG 8 H 0.06 0.03 -0.67 -0.55 8.46 7.33 3h6sB1 ARG 8 HA 0.11 0.06 0.31 -0.75 4.34 4.07 3h6sB1 ARG 8 HB2 -0.04 -0.03 0.02 -0.04 1.90 1.81 3h6sB1 ARG 8 HB3 -0.01 0.07 -0.04 -0.04 1.80 1.78 3h6sB1 ARG 8 HG2 0.10 0.07 -0.06 -0.04 1.67 1.73 3h6sB1 ARG 8 HG3 0.04 -0.06 -0.06 -0.04 1.67 1.54 3h6sB1 ARG 8 HD2 -0.22 0.04 -0.06 -0.04 3.22 2.94 3h6sB1 ARG 8 HD3 -0.71 0.02 -0.09 -0.04 3.22 2.40 3h6sB1 LYS 9 H -0.03 0.29 -0.07 -0.55 8.42 8.06 3h6sB1 LYS 9 HA -0.00 0.03 0.38 -0.75 4.32 3.97 3h6sB1 LYS 9 HB2 -0.09 0.15 0.09 -0.04 1.87 1.98 3h6sB1 LYS 9 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 3h6sB1 LYS 9 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.37 3h6sB1 LYS 9 HG3 -0.09 -0.00 0.11 -0.04 1.46 1.44 3h6sB1 LYS 9 HD2 -0.06 0.03 0.03 -0.04 1.69 1.64 3h6sB1 LYS 9 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 3h6sB1 LYS 9 HE2 -0.12 0.00 -0.01 -0.04 2.99 2.82 3h6sB1 LYS 9 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.85 3h6sB1 LYS 10 H 0.13 0.24 -0.69 -0.55 8.42 7.54 3h6sB1 LYS 10 HA 0.16 0.20 0.82 -0.75 4.32 4.75 3h6sB1 LYS 10 HB2 0.55 0.03 0.03 -0.04 1.87 2.43 3h6sB1 LYS 10 HB3 0.53 0.04 0.15 -0.04 1.79 2.47 3h6sB1 LYS 10 HG2 -0.15 -0.05 -0.09 -0.04 1.46 1.13 3h6sB1 LYS 10 HG3 0.01 0.03 -0.03 -0.04 1.46 1.44 3h6sB1 LYS 10 HD2 0.09 0.06 -0.06 -0.04 1.69 1.73 3h6sB1 LYS 10 HD3 0.02 -0.06 -0.76 -0.04 1.68 0.84 3h6sB1 LYS 10 HE2 -0.16 -0.04 -0.06 -0.04 2.99 2.69 3h6sB1 LYS 10 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3h6sB1 GLY 11 H 0.07 0.41 -0.22 -0.55 8.43 8.15 3h6sB1 GLY 11 HA2 -0.10 0.02 0.30 -0.51 4.01 3.72 3h6sB1 GLY 11 HA3 -0.17 0.06 0.28 -0.51 4.01 3.67 3h6sB1 TYR 12 H 0.18 0.34 -0.06 -0.55 8.29 8.19 3h6sB1 TYR 12 HA -0.69 0.19 0.56 -0.75 4.56 3.87 3h6sB1 TYR 12 HB2 0.23 0.11 0.12 -0.04 3.06 3.48 3h6sB1 TYR 12 HB3 -0.03 -0.07 0.11 -0.04 2.98 2.95 3h6sB1 TYR 12 HD2 0.08 -0.03 0.00 -0.04 7.15 7.16 3h6sB1 TYR 12 HE2 0.12 0.05 0.05 -0.04 6.85 7.03 3h6sB1 VAL 13 H -0.02 0.13 -0.26 -0.55 8.24 7.54 3h6sB1 VAL 13 HA 0.05 0.15 0.79 -0.75 4.13 4.37 3h6sB1 VAL 13 HB 0.12 -0.03 -0.00 -0.04 2.12 2.16 3h6sB1 VAL 13 HG13 0.20 0.06 -0.16 -0.04 0.97 1.03 3h6sB1 VAL 13 HG23 0.20 -0.00 -0.35 -0.04 0.95 0.76 3h6sB1 THR 14 H 0.03 0.08 0.06 -0.55 8.28 7.90 3h6sB1 THR 14 HA 0.02 0.13 0.42 -0.75 4.39 4.21 3h6sB1 THR 14 HB 0.03 0.02 0.13 -0.04 4.32 4.45 3h6sB1 THR 14 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 3h6sB1 PRO 15 HA 0.09 0.08 0.44 -0.51 4.44 4.53 3h6sB1 PRO 15 HB2 0.05 0.01 -0.00 -0.04 2.28 2.29 3h6sB1 PRO 15 HB3 0.06 0.02 0.11 -0.04 2.02 2.16 3h6sB1 PRO 15 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 3h6sB1 PRO 15 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 3h6sB1 PRO 15 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 3h6sB1 PRO 15 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 3h6sB1 VAL 16 H 0.09 0.11 0.12 -0.55 8.24 8.01 3h6sB1 VAL 16 HA -0.03 0.08 0.45 -0.75 4.13 3.87 3h6sB1 VAL 16 HB 0.05 -0.08 0.01 -0.04 2.12 2.06 3h6sB1 VAL 16 HG13 -0.04 0.06 -0.28 -0.04 0.97 0.67 3h6sB1 VAL 16 HG23 -0.01 0.06 0.09 -0.04 0.95 1.04 3h6sB1 LYS 17 H -0.04 0.15 0.16 -0.55 8.42 8.13 3h6sB1 LYS 17 HA 0.01 0.25 0.89 -0.75 4.32 4.72 3h6sB1 LYS 17 HB2 0.11 -0.02 0.05 -0.04 1.87 1.97 3h6sB1 LYS 17 HB3 0.14 -0.11 0.10 -0.04 1.79 1.89 3h6sB1 LYS 17 HG2 0.07 0.01 -0.09 -0.04 1.46 1.41 3h6sB1 LYS 17 HG3 0.06 0.27 -0.16 -0.04 1.46 1.59 3h6sB1 LYS 17 HD2 0.19 -0.03 -0.01 -0.04 1.69 1.80 3h6sB1 LYS 17 HD3 0.08 -0.07 0.00 -0.04 1.68 1.66 3h6sB1 LYS 17 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3h6sB1 LYS 17 HE3 0.02 0.07 -0.04 -0.04 2.99 3.01 3h6sB1 ASN 18 H -0.07 0.23 0.06 -0.55 8.53 8.21 3h6sB1 ASN 18 HA -0.18 0.19 0.83 -0.75 4.76 4.85 3h6sB1 ASN 18 HB2 -0.00 0.01 -0.23 -0.04 2.88 2.61 3h6sB1 ASN 18 HB3 0.01 0.02 0.04 -0.04 2.79 2.83 3h6sB1 ASN 18 HD21 0.02 0.06 -0.10 -0.04 7.03 6.96 3h6sB1 ASN 18 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 3h6sB1 GLN 19 H -0.39 0.70 0.28 -0.55 8.47 8.51 3h6sB1 GLN 19 HA -0.41 -0.01 0.41 -0.75 4.36 3.60 3h6sB1 GLN 19 HB2 -0.04 -0.03 0.14 -0.04 2.15 2.18 3h6sB1 GLN 19 HB3 -0.79 -0.07 0.14 -0.04 2.02 1.26 3h6sB1 GLN 19 HG2 -0.02 0.13 0.21 -0.04 2.40 2.68 3h6sB1 GLN 19 HG3 -0.05 0.23 -0.08 -0.04 2.39 2.44 3h6sB1 GLN 19 HE21 0.10 -0.09 0.03 -0.04 6.97 6.97 3h6sB1 GLN 19 HE22 0.03 0.65 0.27 -0.04 7.69 8.60 3h6sB1 LYS 20 H -0.05 0.01 -0.19 -0.55 8.42 7.63 3h6sB1 LYS 20 HA -0.03 0.03 0.27 -0.75 4.32 3.84 3h6sB1 LYS 20 HB2 0.09 0.19 -0.17 -0.04 1.87 1.94 3h6sB1 LYS 20 HB3 0.01 -0.10 0.17 -0.04 1.79 1.84 3h6sB1 LYS 20 HG2 0.10 0.13 -0.28 -0.04 1.46 1.37 3h6sB1 LYS 20 HG3 0.06 0.03 -0.10 -0.04 1.46 1.41 3h6sB1 LYS 20 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3h6sB1 LYS 20 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 3h6sB1 LYS 20 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 3h6sB1 LYS 20 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3h6sB1 GLN 21 H -0.00 0.14 0.16 -0.55 8.47 8.22 3h6sB1 GLN 21 HA -0.04 0.08 0.34 -0.75 4.36 4.00 3h6sB1 GLN 21 HB2 -0.02 0.08 0.19 -0.04 2.15 2.36 3h6sB1 GLN 21 HB3 -0.02 -0.01 0.24 -0.04 2.02 2.19 3h6sB1 GLN 21 HG2 -0.04 0.01 -0.00 -0.04 2.40 2.33 3h6sB1 GLN 21 HG3 -0.02 -0.06 0.07 -0.04 2.39 2.34 3h6sB1 GLN 21 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 3h6sB1 GLN 21 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 3h6sB1 CYS 22 H 0.04 0.53 -0.47 -0.55 8.50 8.05 3h6sB1 CYS 22 HA 0.04 0.11 0.87 -0.75 4.58 4.85 3h6sB1 CYS 22 HB2 0.03 0.31 -0.21 -0.04 2.97 3.06 3h6sB1 CYS 22 HB3 0.19 0.09 0.08 -0.04 2.97 3.29 3h6sB1 GLY 23 H 0.06 0.32 0.21 -0.55 8.43 8.48 3h6sB1 GLY 23 HA2 0.06 0.08 0.71 -0.51 4.01 4.34 3h6sB1 GLY 23 HA3 0.08 0.15 0.46 -0.51 4.01 4.19 3h6sB1 SER 24 H 0.07 0.45 -0.61 -0.55 8.46 7.81 3h6sB1 SER 24 HA -0.35 0.24 0.23 -0.75 4.49 3.86 3h6sB1 SER 24 HB2 -0.44 -0.11 -0.02 -0.04 3.95 3.34 3h6sB1 SER 24 HB3 -0.04 -0.01 -0.25 -0.04 3.93 3.60 3h6sB1 TRP 26 HA -0.12 -0.04 0.26 -0.75 4.62 3.97 3h6sB1 TRP 26 HB2 -0.14 -0.13 -0.44 -0.04 3.23 2.47 3h6sB1 TRP 26 HB3 -0.14 0.16 -0.09 -0.04 3.23 3.12 3h6sB1 TRP 26 HD1 -0.07 0.14 -0.01 -0.04 7.22 7.24 3h6sB1 TRP 26 HE1 -0.04 0.42 -0.25 -0.04 10.20 10.28 3h6sB1 TRP 26 HE3 -0.16 -0.04 -0.63 -0.04 7.59 6.72 3h6sB1 TRP 26 HZ2 -0.06 -0.04 -0.12 -0.04 7.44 7.17 3h6sB1 TRP 26 HZ3 -0.15 0.03 -0.17 -0.04 7.13 6.80 3h6sB1 TRP 26 HH2 -0.14 0.23 -0.43 -0.04 7.19 6.81 3h6sB1 ALA 27 H -1.66 0.33 -0.87 -0.55 8.40 5.65 3h6sB1 ALA 27 HA -0.66 0.04 0.46 -0.75 4.34 3.43 3h6sB1 ALA 27 HB3 -1.24 0.01 0.04 -0.04 1.41 0.18 3h6sB1 PHE 28 H -0.19 0.48 0.10 -0.55 8.34 8.17 3h6sB1 PHE 28 HA -0.25 0.03 0.32 -0.75 4.62 3.96 3h6sB1 PHE 28 HB2 -0.24 0.07 -0.07 -0.04 3.15 2.87 3h6sB1 PHE 28 HB3 -0.21 0.04 -0.13 -0.04 3.06 2.73 3h6sB1 PHE 28 HD2 -0.28 0.16 0.02 -0.04 7.28 7.14 3h6sB1 PHE 28 HE2 -0.42 0.00 -0.03 -0.04 7.38 6.89 3h6sB1 PHE 28 HZ -1.68 0.05 -0.08 -0.04 7.32 5.56 3h6sB1 SER 29 H -0.09 0.15 -0.37 -0.55 8.46 7.60 3h6sB1 SER 29 HA -0.06 0.10 0.32 -0.75 4.49 4.10 3h6sB1 SER 29 HB2 -0.12 0.09 -0.35 -0.04 3.95 3.53 3h6sB1 SER 29 HB3 -0.06 0.03 -0.02 -0.04 3.93 3.84 3h6sB1 ALA 30 H -0.11 0.48 -0.23 -0.55 8.40 8.00 3h6sB1 ALA 30 HA 0.02 0.03 0.41 -0.75 4.34 4.05 3h6sB1 ALA 30 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 3h6sB1 THR 31 H -0.13 0.56 -0.15 -0.55 8.28 8.00 3h6sB1 THR 31 HA 0.01 0.05 0.36 -0.75 4.39 4.06 3h6sB1 THR 31 HB -0.10 -0.07 -0.01 -0.04 4.32 4.10 3h6sB1 THR 31 HG23 -0.19 0.01 -0.25 -0.04 1.22 0.75 3h6sB1 GLY 32 H -0.02 0.52 -0.26 -0.55 8.43 8.12 3h6sB1 GLY 32 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 3h6sB1 GLY 32 HA3 0.02 0.09 0.25 -0.51 4.01 3.85 3h6sB1 ALA 33 H 0.09 0.45 -0.24 -0.55 8.40 8.16 3h6sB1 ALA 33 HA 0.05 0.15 0.42 -0.75 4.34 4.21 3h6sB1 ALA 33 HB3 0.24 0.01 0.11 -0.04 1.41 1.72 3h6sB1 LEU 34 H 0.13 0.49 -0.13 -0.55 8.37 8.31 3h6sB1 LEU 34 HA -0.00 0.05 0.62 -0.75 4.35 4.26 3h6sB1 LEU 34 HB2 0.19 0.02 0.08 -0.04 1.64 1.89 3h6sB1 LEU 34 HB3 0.09 -0.00 0.15 -0.04 1.64 1.84 3h6sB1 LEU 34 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 3h6sB1 LEU 34 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3h6sB1 LEU 34 HD23 0.14 -0.02 -0.15 -0.04 0.89 0.82 3h6sB1 GLU 35 H 0.04 0.69 -0.05 -0.55 8.60 8.74 3h6sB1 GLU 35 HA 0.03 -0.00 0.19 -0.75 4.29 3.75 3h6sB1 GLU 35 HB2 0.02 0.14 0.15 -0.04 2.09 2.36 3h6sB1 GLU 35 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 3h6sB1 GLU 35 HG2 0.01 0.17 0.05 -0.04 2.34 2.54 3h6sB1 GLU 35 HG3 0.01 0.02 0.10 -0.04 2.34 2.44 3h6sB1 GLY 36 H 0.03 0.33 -0.29 -0.55 8.43 7.96 3h6sB1 GLY 36 HA2 0.08 0.16 0.73 -0.51 4.01 4.47 3h6sB1 GLY 36 HA3 0.05 0.07 0.41 -0.51 4.01 4.03 3h6sB1 GLN 37 H -0.00 0.41 -0.03 -0.55 8.47 8.29 3h6sB1 GLN 37 HA -0.02 0.09 0.61 -0.75 4.36 4.28 3h6sB1 GLN 37 HB2 -0.04 0.02 0.23 -0.04 2.15 2.32 3h6sB1 GLN 37 HB3 -0.03 -0.12 0.11 -0.04 2.02 1.93 3h6sB1 GLN 37 HG2 -0.06 0.19 0.15 -0.04 2.40 2.64 3h6sB1 GLN 37 HG3 -0.04 0.09 0.09 -0.04 2.39 2.49 3h6sB1 GLN 37 HE21 -0.20 0.56 0.06 -0.04 6.97 7.35 3h6sB1 GLN 37 HE22 -0.14 -0.09 -0.12 -0.04 7.69 7.30 3h6sB1 MET 38 H 0.01 0.79 0.11 -0.55 8.47 8.83 3h6sB1 MET 38 HA -0.02 -0.01 0.38 -0.75 4.52 4.12 3h6sB1 MET 38 HB2 0.03 0.06 0.17 -0.04 2.15 2.36 3h6sB1 MET 38 HB3 0.02 0.03 0.09 -0.04 2.03 2.12 3h6sB1 MET 38 HG2 0.02 0.00 0.06 -0.04 2.63 2.67 3h6sB1 MET 38 HG3 0.02 0.07 0.15 -0.04 2.56 2.76 3h6sB1 MET 38 HE3 0.01 0.04 0.09 -0.04 2.10 2.20 3h6sB1 PHE 39 H 0.07 0.31 -0.50 -0.55 8.34 7.66 3h6sB1 PHE 39 HA -0.13 0.06 0.31 -0.75 4.62 4.11 3h6sB1 PHE 39 HB2 -0.15 0.00 0.05 -0.04 3.15 3.01 3h6sB1 PHE 39 HB3 -0.36 0.15 0.21 -0.04 3.06 3.02 3h6sB1 PHE 39 HD2 -0.89 -0.07 -0.41 -0.04 7.28 5.88 3h6sB1 PHE 39 HE2 -0.18 0.01 -0.06 -0.04 7.38 7.11 3h6sB1 PHE 39 HZ -0.01 -0.04 0.00 -0.04 7.32 7.24 3h6sB1 ARG 40 H -0.14 0.54 0.03 -0.55 8.46 8.33 3h6sB1 ARG 40 HA -0.30 0.00 0.44 -0.75 4.34 3.72 3h6sB1 ARG 40 HB2 0.11 0.09 0.23 -0.04 1.90 2.29 3h6sB1 ARG 40 HB3 -0.04 0.06 0.24 -0.04 1.80 2.02 3h6sB1 ARG 40 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 3h6sB1 ARG 40 HG3 0.14 -0.03 0.07 -0.04 1.67 1.82 3h6sB1 ARG 40 HD2 -0.02 0.16 0.12 -0.04 3.22 3.44 3h6sB1 ARG 40 HD3 -0.02 -0.08 0.04 -0.04 3.22 3.12 3h6sB1 LYS 41 H -0.13 0.36 -0.44 -0.55 8.42 7.66 3h6sB1 LYS 41 HA -0.08 0.03 0.50 -0.75 4.32 4.01 3h6sB1 LYS 41 HB2 -0.05 -0.11 0.08 -0.04 1.87 1.76 3h6sB1 LYS 41 HB3 -0.06 0.18 0.17 -0.04 1.79 2.04 3h6sB1 LYS 41 HG2 -0.05 0.04 -0.23 -0.04 1.46 1.18 3h6sB1 LYS 41 HG3 -0.05 -0.06 -0.12 -0.04 1.46 1.19 3h6sB1 LYS 41 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 3h6sB1 LYS 41 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 3h6sB1 LYS 41 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3h6sB1 LYS 41 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3h6sB1 THR 42 H -0.19 0.39 0.07 -0.55 8.28 8.00 3h6sB1 THR 42 HA -0.10 0.26 1.26 -0.75 4.39 5.06 3h6sB1 THR 42 HB -0.06 -0.07 0.16 -0.04 4.32 4.31 3h6sB1 THR 42 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 3h6sB1 GLY 43 H -0.49 0.77 0.15 -0.55 8.43 8.31 3h6sB1 GLY 43 HA2 -0.82 0.08 0.36 -0.51 4.01 3.12 3h6sB1 GLY 43 HA3 -0.25 0.02 0.42 -0.51 4.01 3.70 3h6sB1 LYS 44 H -0.11 0.06 -0.67 -0.55 8.42 7.15 3h6sB1 LYS 44 HA 0.10 0.15 1.00 -0.75 4.32 4.82 3h6sB1 LYS 44 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 3h6sB1 LYS 44 HB3 0.04 -0.03 -0.14 -0.04 1.79 1.61 3h6sB1 LYS 44 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.40 3h6sB1 LYS 44 HG3 0.02 0.07 -0.10 -0.04 1.46 1.41 3h6sB1 LYS 44 HD2 -0.01 0.12 -0.01 -0.04 1.69 1.74 3h6sB1 LYS 44 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3h6sB1 LYS 44 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3h6sB1 LYS 44 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 3h6sB1 LEU 45 H 0.18 0.18 0.11 -0.55 8.37 8.29 3h6sB1 LEU 45 HA 0.13 0.16 0.60 -0.75 4.35 4.49 3h6sB1 LEU 45 HB2 -0.06 0.21 0.06 -0.04 1.64 1.80 3h6sB1 LEU 45 HB3 0.03 -0.08 0.16 -0.04 1.64 1.71 3h6sB1 LEU 45 HG -0.01 -0.15 -0.31 -0.04 1.64 1.13 3h6sB1 LEU 45 HD13 -0.09 0.00 -0.22 -0.04 0.93 0.59 3h6sB1 LEU 45 HD23 -0.09 0.04 -0.25 -0.04 0.89 0.55 3h6sB1 VAL 46 H 0.05 0.31 0.12 -0.55 8.24 8.17 3h6sB1 VAL 46 HA 0.03 0.12 0.94 -0.75 4.13 4.48 3h6sB1 VAL 46 HB 0.04 0.06 0.03 -0.04 2.12 2.20 3h6sB1 VAL 46 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 3h6sB1 VAL 46 HG23 0.04 0.04 -0.33 -0.04 0.95 0.65 3h6sB1 SER 47 H 0.02 0.14 0.12 -0.55 8.46 8.20 3h6sB1 SER 47 HA 0.01 0.07 0.38 -0.75 4.49 4.19 3h6sB1 SER 47 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 3h6sB1 SER 47 HB3 0.02 -0.11 0.14 -0.04 3.93 3.94 3h6sB1 LEU 48 H -0.02 0.13 0.21 -0.55 8.37 8.14 3h6sB1 LEU 48 HA 0.00 0.15 0.81 -0.75 4.35 4.56 3h6sB1 LEU 48 HB2 -0.04 -0.08 0.03 -0.04 1.64 1.51 3h6sB1 LEU 48 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.57 3h6sB1 LEU 48 HG 0.01 0.18 0.03 -0.04 1.64 1.81 3h6sB1 LEU 48 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 3h6sB1 LEU 48 HD23 0.03 0.01 -0.17 -0.04 0.89 0.73 3h6sB1 SER 49 H -0.03 0.61 0.10 -0.55 8.46 8.60 3h6sB1 SER 49 HA -0.11 0.11 0.67 -0.75 4.49 4.41 3h6sB1 SER 49 HB2 0.01 0.30 -0.39 -0.04 3.95 3.84 3h6sB1 SER 49 HB3 -0.05 0.09 0.01 -0.04 3.93 3.94 3h6sB1 GLU 50 H -0.35 0.28 0.18 -0.55 8.60 8.17 3h6sB1 GLU 50 HA -0.43 0.14 0.43 -0.75 4.29 3.68 3h6sB1 GLU 50 HB2 -0.94 0.01 -0.02 -0.04 2.09 1.10 3h6sB1 GLU 50 HB3 -0.89 -0.03 -0.06 -0.04 1.99 0.97 3h6sB1 GLU 50 HG2 -2.47 -0.02 -0.19 -0.04 2.34 -0.38 3h6sB1 GLU 50 HG3 -0.81 0.12 -0.28 -0.04 2.34 1.33 3h6sB1 GLN 51 H -0.13 0.19 -0.17 -0.55 8.47 7.81 3h6sB1 GLN 51 HA -0.02 0.03 0.46 -0.75 4.36 4.07 3h6sB1 GLN 51 HB2 0.14 -0.11 -0.05 -0.04 2.15 2.08 3h6sB1 GLN 51 HB3 -0.14 0.19 -0.20 -0.04 2.02 1.84 3h6sB1 GLN 51 HG2 0.21 0.25 -0.04 -0.04 2.40 2.77 3h6sB1 GLN 51 HG3 0.11 -0.00 -0.12 -0.04 2.39 2.34 3h6sB1 GLN 51 HE21 -0.02 0.18 0.08 -0.04 6.97 7.17 3h6sB1 GLN 51 HE22 0.05 -0.01 0.05 -0.04 7.69 7.74 3h6sB1 ASN 52 H -0.52 0.19 -0.45 -0.55 8.53 7.21 3h6sB1 ASN 52 HA -0.77 0.02 0.27 -0.75 4.76 3.52 3h6sB1 ASN 52 HB2 -0.48 0.03 0.07 -0.04 2.88 2.46 3h6sB1 ASN 52 HB3 -0.18 0.22 0.13 -0.04 2.79 2.91 3h6sB1 ASN 52 HD21 0.24 0.07 -0.02 -0.04 7.03 7.27 3h6sB1 ASN 52 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.66 3h6sB1 LEU 53 H -0.25 0.25 -0.30 -0.55 8.37 7.53 3h6sB1 LEU 53 HA -0.25 0.06 0.21 -0.75 4.35 3.63 3h6sB1 LEU 53 HB2 -0.33 0.08 0.18 -0.04 1.64 1.54 3h6sB1 LEU 53 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.48 3h6sB1 LEU 53 HG -0.12 0.11 0.02 -0.04 1.64 1.61 3h6sB1 LEU 53 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.78 3h6sB1 LEU 53 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 3h6sB1 VAL 54 H -0.14 0.46 -0.20 -0.55 8.24 7.81 3h6sB1 VAL 54 HA 0.37 0.04 0.29 -0.75 4.13 4.07 3h6sB1 VAL 54 HB 0.19 -0.16 -0.07 -0.04 2.12 2.04 3h6sB1 VAL 54 HG13 -0.16 0.05 -0.08 -0.04 0.97 0.73 3h6sB1 VAL 54 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 3h6sB1 ASP 55 H -0.05 0.71 -0.05 -0.55 8.40 8.47 3h6sB1 ASP 55 HA 0.05 0.04 0.59 -0.75 4.63 4.56 3h6sB1 ASP 55 HB2 0.09 0.06 0.08 -0.04 2.71 2.90 3h6sB1 ASP 55 HB3 0.16 -0.06 -0.20 -0.04 2.70 2.56 3h6sB1 CYS 56 H -0.13 0.35 -0.30 -0.55 8.50 7.88 3h6sB1 CYS 56 HA -0.01 0.22 0.86 -0.75 4.58 4.89 3h6sB1 CYS 56 HB2 -0.39 0.14 0.03 -0.04 2.97 2.70 3h6sB1 CYS 56 HB3 0.06 0.00 0.10 -0.04 2.97 3.08 3h6sB1 SER 57 H -0.19 0.36 -0.01 -0.55 8.46 8.08 3h6sB1 SER 57 HA -0.15 0.22 0.63 -0.75 4.49 4.43 3h6sB1 SER 57 HB2 -0.09 -0.02 0.12 -0.04 3.95 3.92 3h6sB1 SER 57 HB3 -0.57 0.03 0.06 -0.04 3.93 3.40 3h6sB1 ARG 58 H -0.04 0.17 -0.41 -0.55 8.46 7.63 3h6sB1 ARG 58 HA -0.07 0.31 0.56 -0.75 4.34 4.39 3h6sB1 ARG 58 HB2 -0.00 0.03 0.04 -0.04 1.90 1.93 3h6sB1 ARG 58 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.74 3h6sB1 ARG 58 HG2 -0.03 0.19 0.10 -0.04 1.67 1.89 3h6sB1 ARG 58 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.50 3h6sB1 ARG 58 HD2 0.01 0.04 -0.03 -0.04 3.22 3.21 3h6sB1 ARG 58 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3h6sB1 PRO 59 HA 0.01 0.08 0.46 -0.51 4.44 4.48 3h6sB1 PRO 59 HB2 0.08 0.04 0.08 -0.04 2.28 2.43 3h6sB1 PRO 59 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3h6sB1 PRO 59 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 3h6sB1 PRO 59 HG3 0.03 0.00 0.04 -0.04 2.03 2.07 3h6sB1 PRO 59 HD2 0.04 0.41 0.11 -0.04 3.68 4.20 3h6sB1 PRO 59 HD3 0.02 0.04 0.02 -0.04 3.65 3.69 3h6sB1 GLN 60 H 0.04 0.17 -0.41 -0.55 8.47 7.72 3h6sB1 GLN 60 HA 0.01 0.11 0.33 -0.75 4.36 4.06 3h6sB1 GLN 60 HB2 0.04 0.06 0.07 -0.04 2.15 2.28 3h6sB1 GLN 60 HB3 0.02 -0.04 0.15 -0.04 2.02 2.12 3h6sB1 GLN 60 HG2 0.15 -0.04 -0.08 -0.04 2.40 2.39 3h6sB1 GLN 60 HG3 0.07 0.01 -0.12 -0.04 2.39 2.31 3h6sB1 GLN 60 HE21 0.13 0.04 -0.04 -0.04 6.97 7.07 3h6sB1 GLN 60 HE22 0.05 0.02 -0.09 -0.04 7.69 7.63 3h6sB1 GLY 61 H -0.04 0.53 -0.63 -0.55 8.43 7.74 3h6sB1 GLY 61 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 3h6sB1 GLY 61 HA3 -0.06 0.06 0.64 -0.51 4.01 4.15 3h6sB1 ASN 62 H -0.15 0.36 -0.03 -0.55 8.53 8.17 3h6sB1 ASN 62 HA -0.43 0.10 0.79 -0.75 4.76 4.47 3h6sB1 ASN 62 HB2 -0.37 0.07 -0.16 -0.04 2.88 2.38 3h6sB1 ASN 62 HB3 -0.96 -0.07 0.01 -0.04 2.79 1.72 3h6sB1 ASN 62 HD21 -0.32 -0.02 -0.23 -0.04 7.03 6.41 3h6sB1 ASN 62 HD22 -0.32 0.04 -0.13 -0.04 7.74 7.28 3h6sB1 GLN 63 H -0.37 0.72 0.13 -0.55 8.47 8.40 3h6sB1 GLN 63 HA -0.06 0.20 0.87 -0.75 4.36 4.62 3h6sB1 GLN 63 HB2 -0.11 0.01 -0.29 -0.04 2.15 1.71 3h6sB1 GLN 63 HB3 -0.08 0.01 -0.17 -0.04 2.02 1.74 3h6sB1 GLN 63 HG2 -0.04 0.01 -0.05 -0.04 2.40 2.28 3h6sB1 GLN 63 HG3 -0.02 -0.09 0.07 -0.04 2.39 2.32 3h6sB1 GLN 63 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 3h6sB1 GLN 63 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.57 3h6sB1 GLY 64 H 0.07 0.07 -0.15 -0.55 8.43 7.88 3h6sB1 GLY 64 HA2 0.39 0.03 0.29 -0.51 4.01 4.22 3h6sB1 GLY 64 HA3 0.15 0.03 0.19 -0.51 4.01 3.87 3h6sB1 CYS 65 H 0.12 0.14 0.10 -0.55 8.50 8.32 3h6sB1 CYS 65 HA 0.16 -0.04 0.15 -0.75 4.58 4.10 3h6sB1 CYS 65 HB2 0.06 0.06 0.08 -0.04 2.97 3.13 3h6sB1 CYS 65 HB3 0.06 -0.01 0.15 -0.04 2.97 3.12 3h6sB1 ASN 66 H 0.10 0.40 -0.31 -0.55 8.53 8.17 3h6sB1 ASN 66 HA 0.04 0.05 0.65 -0.75 4.76 4.75 3h6sB1 ASN 66 HB2 0.01 0.27 0.12 -0.04 2.88 3.25 3h6sB1 ASN 66 HB3 -0.01 -0.04 0.12 -0.04 2.79 2.82 3h6sB1 ASN 66 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 3h6sB1 ASN 66 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 3h6sB1 GLY 67 H 0.24 0.46 -0.44 -0.55 8.43 8.15 3h6sB1 GLY 67 HA2 0.15 0.11 0.31 -0.51 4.01 4.07 3h6sB1 GLY 67 HA3 -0.10 0.23 1.00 -0.51 4.01 4.63 3h6sB1 GLY 68 H -0.50 0.33 0.20 -0.55 8.43 7.90 3h6sB1 GLY 68 HA2 -0.72 0.15 0.32 -0.51 4.01 3.25 3h6sB1 GLY 68 HA3 -1.95 0.01 0.44 -0.51 4.01 1.99 3h6sB1 PHE 69 H -0.49 0.27 0.09 -0.55 8.34 7.65 3h6sB1 PHE 69 HA -0.15 0.24 0.93 -0.75 4.62 4.89 3h6sB1 PHE 69 HB2 -0.26 0.01 0.03 -0.04 3.15 2.89 3h6sB1 PHE 69 HB3 -0.21 -0.10 -0.03 -0.04 3.06 2.68 3h6sB1 PHE 69 HD2 -0.18 0.01 -0.04 -0.04 7.28 7.03 3h6sB1 PHE 69 HE2 -0.10 0.04 -0.04 -0.04 7.38 7.24 3h6sB1 PHE 69 HZ -0.08 0.02 -0.03 -0.04 7.32 7.19 3h6sB1 MET 70 H 0.00 0.25 0.08 -0.55 8.47 8.24 3h6sB1 MET 70 HA -0.17 0.12 0.34 -0.75 4.52 4.05 3h6sB1 MET 70 HB2 -0.20 0.03 0.05 -0.04 2.15 2.00 3h6sB1 MET 70 HB3 -0.53 0.05 -0.03 -0.04 2.03 1.49 3h6sB1 MET 70 HG2 -0.08 0.01 -0.09 -0.04 2.63 2.44 3h6sB1 MET 70 HG3 -0.01 0.22 0.07 -0.04 2.56 2.79 3h6sB1 MET 70 HE3 -0.05 0.04 -0.21 -0.04 2.10 1.84 3h6sB1 ALA 71 H -0.27 0.13 -0.18 -0.55 8.40 7.54 3h6sB1 ALA 71 HA -0.80 0.07 0.10 -0.75 4.34 2.95 3h6sB1 ALA 71 HB3 -0.67 0.04 -0.02 -0.04 1.41 0.71 3h6sB1 ARG 72 H -0.20 0.03 -0.45 -0.55 8.46 7.29 3h6sB1 ARG 72 HA -0.09 0.06 0.19 -0.75 4.34 3.75 3h6sB1 ARG 72 HB2 -0.15 -0.07 0.00 -0.04 1.90 1.64 3h6sB1 ARG 72 HB3 -0.11 0.10 -0.15 -0.04 1.80 1.60 3h6sB1 ARG 72 HG2 -0.10 0.08 0.02 -0.04 1.67 1.63 3h6sB1 ARG 72 HG3 -0.20 -0.18 -0.03 -0.04 1.67 1.22 3h6sB1 ARG 72 HD2 0.02 -0.11 -0.11 -0.04 3.22 2.98 3h6sB1 ARG 72 HD3 -0.08 0.28 0.06 -0.04 3.22 3.44 3h6sB1 ALA 73 H -0.16 0.41 -0.19 -0.55 8.40 7.91 3h6sB1 ALA 73 HA 0.10 0.03 0.53 -0.75 4.34 4.25 3h6sB1 ALA 73 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 3h6sB1 PHE 74 H -0.33 0.56 -0.07 -0.55 8.34 7.94 3h6sB1 PHE 74 HA 0.06 0.03 0.35 -0.75 4.62 4.30 3h6sB1 PHE 74 HB2 -0.13 0.13 -0.03 -0.04 3.15 3.08 3h6sB1 PHE 74 HB3 0.13 -0.01 -0.12 -0.04 3.06 3.02 3h6sB1 PHE 74 HD2 -0.13 -0.03 -0.19 -0.04 7.28 6.89 3h6sB1 PHE 74 HE2 -0.01 0.07 -0.23 -0.04 7.38 7.17 3h6sB1 PHE 74 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 3h6sB1 GLN 75 H 0.11 0.50 -0.25 -0.55 8.47 8.28 3h6sB1 GLN 75 HA 0.21 0.00 0.45 -0.75 4.36 4.27 3h6sB1 GLN 75 HB2 0.23 -0.02 0.04 -0.04 2.15 2.35 3h6sB1 GLN 75 HB3 0.08 0.20 0.15 -0.04 2.02 2.41 3h6sB1 GLN 75 HG2 0.08 0.01 -0.02 -0.04 2.40 2.44 3h6sB1 GLN 75 HG3 0.07 0.00 -0.18 -0.04 2.39 2.24 3h6sB1 GLN 75 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3h6sB1 GLN 75 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 3h6sB1 TYR 76 H 0.18 0.49 -0.14 -0.55 8.29 8.27 3h6sB1 TYR 76 HA -0.00 -0.01 0.40 -0.75 4.56 4.19 3h6sB1 TYR 76 HB2 -0.01 -0.07 0.12 -0.04 3.06 3.06 3h6sB1 TYR 76 HB3 0.01 0.13 0.19 -0.04 2.98 3.27 3h6sB1 TYR 76 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.94 3h6sB1 TYR 76 HE2 -0.10 0.01 -0.09 -0.04 6.85 6.63 3h6sB1 VAL 77 H 0.14 0.34 -0.33 -0.55 8.24 7.83 3h6sB1 VAL 77 HA -0.28 0.16 0.51 -0.75 4.13 3.76 3h6sB1 VAL 77 HB 0.12 0.02 0.06 -0.04 2.12 2.28 3h6sB1 VAL 77 HG13 0.02 0.00 -0.24 -0.04 0.97 0.71 3h6sB1 VAL 77 HG23 0.20 0.02 -0.12 -0.04 0.95 1.01 3h6sB1 LYS 78 H 0.02 0.37 -0.22 -0.55 8.42 8.04 3h6sB1 LYS 78 HA -0.02 0.22 0.44 -0.75 4.32 4.20 3h6sB1 LYS 78 HB2 0.05 -0.12 -0.06 -0.04 1.87 1.69 3h6sB1 LYS 78 HB3 0.03 0.15 0.23 -0.04 1.79 2.16 3h6sB1 LYS 78 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.28 3h6sB1 LYS 78 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.29 3h6sB1 LYS 78 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.54 3h6sB1 LYS 78 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3h6sB1 LYS 78 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3h6sB1 LYS 78 HE3 -0.03 0.11 0.06 -0.04 2.99 3.09 3h6sB1 GLU 79 H -0.07 0.51 0.01 -0.55 8.60 8.50 3h6sB1 GLU 79 HA -0.06 -0.00 0.17 -0.75 4.29 3.64 3h6sB1 GLU 79 HB2 -0.11 0.02 -0.00 -0.04 2.09 1.96 3h6sB1 GLU 79 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.85 3h6sB1 GLU 79 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 3h6sB1 GLU 79 HG3 -0.01 0.14 0.06 -0.04 2.34 2.49 3h6sB1 ASN 80 H -0.38 0.41 -0.56 -0.55 8.53 7.45 3h6sB1 ASN 80 HA -0.25 -0.01 0.57 -0.75 4.76 4.30 3h6sB1 ASN 80 HB2 -1.35 0.06 0.10 -0.04 2.88 1.65 3h6sB1 ASN 80 HB3 -0.69 0.21 -0.01 -0.04 2.79 2.27 3h6sB1 ASN 80 HD21 -2.81 -0.19 -0.10 -0.04 7.03 3.89 3h6sB1 ASN 80 HD22 -1.00 0.35 -0.15 -0.04 7.74 6.89 3h6sB1 GLY 81 H -0.15 0.63 -0.24 -0.55 8.43 8.12 3h6sB1 GLY 81 HA2 -0.03 -0.00 0.41 -0.51 4.01 3.87 3h6sB1 GLY 81 HA3 -0.00 0.01 0.87 -0.51 4.01 4.38 3h6sB1 GLY 82 H 0.06 0.06 -0.11 -0.55 8.43 7.89 3h6sB1 GLY 82 HA2 0.01 0.35 1.00 -0.51 4.01 4.86 3h6sB1 GLY 82 HA3 0.11 -0.11 0.41 -0.51 4.01 3.91 3h6sB1 LEU 83 H 0.16 0.23 0.26 -0.55 8.37 8.47 3h6sB1 LEU 83 HA 0.18 0.06 0.54 -0.75 4.35 4.37 3h6sB1 LEU 83 HB2 0.10 0.13 -0.20 -0.04 1.64 1.63 3h6sB1 LEU 83 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 3h6sB1 LEU 83 HG 0.06 0.11 -0.12 -0.04 1.64 1.65 3h6sB1 LEU 83 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 3h6sB1 LEU 83 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.75 3h6sB1 ASP 84 H 0.33 0.08 0.09 -0.55 8.40 8.35 3h6sB1 ASP 84 HA 0.15 0.19 0.28 -0.75 4.63 4.50 3h6sB1 ASP 84 HB2 0.32 -0.04 0.06 -0.04 2.71 3.01 3h6sB1 ASP 84 HB3 0.18 0.04 0.03 -0.04 2.70 2.91 3h6sB1 SER 85 H 0.08 0.26 0.17 -0.55 8.46 8.42 3h6sB1 SER 85 HA 0.04 0.19 0.65 -0.75 4.49 4.62 3h6sB1 SER 85 HB2 0.04 0.02 0.16 -0.04 3.95 4.13 3h6sB1 SER 85 HB3 0.05 0.18 0.14 -0.04 3.93 4.25 3h6sB1 GLU 86 H 0.03 0.81 0.12 -0.55 8.60 9.01 3h6sB1 GLU 86 HA 0.02 0.05 0.07 -0.75 4.29 3.67 3h6sB1 GLU 86 HB2 -0.00 0.05 -0.30 -0.04 2.09 1.81 3h6sB1 GLU 86 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.92 3h6sB1 GLU 86 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 3h6sB1 GLU 86 HG3 0.05 -0.01 -0.13 -0.04 2.34 2.21 3h6sB1 GLU 87 H 0.05 0.08 -0.22 -0.55 8.60 7.96 3h6sB1 GLU 87 HA 0.05 0.09 0.35 -0.75 4.29 4.03 3h6sB1 GLU 87 HB2 0.04 -0.01 0.07 -0.04 2.09 2.14 3h6sB1 GLU 87 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 3h6sB1 GLU 87 HG2 0.03 0.03 -0.12 -0.04 2.34 2.24 3h6sB1 GLU 87 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 3h6sB1 SER 88 H 0.06 0.02 -0.26 -0.55 8.46 7.73 3h6sB1 SER 88 HA 0.04 0.13 0.44 -0.75 4.49 4.34 3h6sB1 SER 88 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 3h6sB1 SER 88 HB3 0.03 0.01 0.07 -0.04 3.93 4.01 3h6sB1 TYR 89 H 0.16 0.30 -0.72 -0.55 8.29 7.48 3h6sB1 TYR 89 HA 0.03 0.16 0.64 -0.75 4.56 4.63 3h6sB1 TYR 89 HB2 0.04 -0.00 -0.32 -0.04 3.06 2.74 3h6sB1 TYR 89 HB3 0.05 -0.05 0.02 -0.04 2.98 2.96 3h6sB1 TYR 89 HD2 0.08 0.06 -0.15 -0.04 7.15 7.10 3h6sB1 TYR 89 HE2 0.10 -0.03 -0.22 -0.04 6.85 6.65 3h6sB1 PRO 90 HA 0.12 0.09 0.62 -0.51 4.44 4.76 3h6sB1 PRO 90 HB2 0.09 0.03 -0.11 -0.04 2.28 2.24 3h6sB1 PRO 90 HB3 0.08 0.08 0.07 -0.04 2.02 2.21 3h6sB1 PRO 90 HG2 0.08 -0.04 -0.06 -0.04 2.03 1.97 3h6sB1 PRO 90 HG3 0.05 0.06 -0.02 -0.04 2.03 2.07 3h6sB1 PRO 90 HD2 0.11 0.08 0.06 -0.04 3.68 3.89 3h6sB1 PRO 90 HD3 0.09 0.30 -0.35 -0.04 3.65 3.64 3h6sB1 TYR 91 H 0.20 0.15 0.16 -0.55 8.29 8.25 3h6sB1 TYR 91 HA 0.01 -0.03 0.52 -0.75 4.56 4.31 3h6sB1 TYR 91 HB2 -0.00 -0.07 0.15 -0.04 3.06 3.10 3h6sB1 TYR 91 HB3 0.07 0.09 0.18 -0.04 2.98 3.27 3h6sB1 TYR 91 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 3h6sB1 TYR 91 HE2 0.03 0.10 -0.04 -0.04 6.85 6.90 3h6sB1 VAL 92 H -0.23 0.07 0.21 -0.55 8.24 7.75 3h6sB1 VAL 92 HA -0.20 0.34 1.02 -0.75 4.13 4.53 3h6sB1 VAL 92 HB -0.09 0.01 0.09 -0.04 2.12 2.08 3h6sB1 VAL 92 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 3h6sB1 VAL 92 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.86 3h6sB1 ALA 93 H -1.24 -0.04 0.04 -0.55 8.40 6.62 3h6sB1 ALA 93 HA -0.36 -0.05 0.27 -0.75 4.34 3.44 3h6sB1 ALA 93 HB3 -0.23 0.06 -0.12 -0.04 1.41 1.08 3h6sB1 VAL 94 H -0.13 0.18 -0.22 -0.55 8.24 7.52 3h6sB1 VAL 94 HA -0.02 0.12 0.56 -0.75 4.13 4.04 3h6sB1 VAL 94 HB -0.02 0.02 0.06 -0.04 2.12 2.14 3h6sB1 VAL 94 HG13 -0.05 0.06 -0.15 -0.04 0.97 0.79 3h6sB1 VAL 94 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 3h6sB1 ASP 95 H 0.01 0.14 0.10 -0.55 8.40 8.11 3h6sB1 ASP 95 HA 0.04 0.02 0.60 -0.75 4.63 4.53 3h6sB1 ASP 95 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 3h6sB1 ASP 95 HB3 0.03 0.12 -0.02 -0.04 2.70 2.79 3h6sB1 GLU 96 H 0.05 0.20 0.17 -0.55 8.60 8.48 3h6sB1 GLU 96 HA 0.03 0.15 0.81 -0.75 4.29 4.53 3h6sB1 GLU 96 HB2 0.07 -0.04 -0.07 -0.04 2.09 2.01 3h6sB1 GLU 96 HB3 0.05 0.09 0.01 -0.04 1.99 2.10 3h6sB1 GLU 96 HG2 0.01 0.01 -0.04 -0.04 2.34 2.29 3h6sB1 GLU 96 HG3 0.01 -0.01 -0.63 -0.04 2.34 1.67 3h6sB1 ILE 97 H 0.03 0.09 0.11 -0.55 8.25 7.94 3h6sB1 ILE 97 HA 0.05 0.12 0.62 -0.75 4.18 4.22 3h6sB1 ILE 97 HB 0.04 0.01 0.14 -0.04 1.89 2.04 3h6sB1 ILE 97 HG12 0.02 -0.08 0.03 -0.04 1.49 1.41 3h6sB1 ILE 97 HG13 0.03 0.21 -0.35 -0.04 1.21 1.06 3h6sB1 ILE 97 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 3h6sB1 ILE 97 HD13 0.01 -0.01 0.00 -0.04 0.88 0.85 3h6sB1 CYS 98 H 0.08 0.13 0.18 -0.55 8.50 8.34 3h6sB1 CYS 98 HA 0.22 -0.04 0.35 -0.75 4.58 4.36 3h6sB1 CYS 98 HB2 0.11 0.12 0.12 -0.04 2.97 3.28 3h6sB1 CYS 98 HB3 0.12 0.02 0.09 -0.04 2.97 3.15 3h6sB1 LYS 99 H 0.28 0.08 0.05 -0.55 8.42 8.28 3h6sB1 LYS 99 HA -0.02 0.21 0.66 -0.75 4.32 4.41 3h6sB1 LYS 99 HB2 -0.70 -0.05 0.00 -0.04 1.87 1.08 3h6sB1 LYS 99 HB3 -0.31 -0.00 0.15 -0.04 1.79 1.58 3h6sB1 LYS 99 HG2 -0.09 0.00 -0.04 -0.04 1.46 1.29 3h6sB1 LYS 99 HG3 -0.05 0.20 -0.44 -0.04 1.46 1.12 3h6sB1 LYS 99 HD2 -0.30 -0.02 -0.01 -0.04 1.69 1.32 3h6sB1 LYS 99 HD3 -0.11 -0.03 -0.03 -0.04 1.68 1.47 3h6sB1 LYS 99 HE2 -0.08 -0.04 -0.08 -0.04 2.99 2.74 3h6sB1 LYS 99 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.80 3h6sB1 TYR 100 H 0.33 0.05 -0.06 -0.55 8.29 8.06 3h6sB1 TYR 100 HA 0.28 -0.02 0.49 -0.75 4.56 4.56 3h6sB1 TYR 100 HB2 0.27 -0.03 0.09 -0.04 3.06 3.35 3h6sB1 TYR 100 HB3 0.16 0.05 0.09 -0.04 2.98 3.24 3h6sB1 TYR 100 HD2 0.15 -0.06 -0.06 -0.04 7.15 7.14 3h6sB1 TYR 100 HE2 0.07 -0.04 -0.19 -0.04 6.85 6.65 3h6sB1 ARG 101 H -0.30 0.13 0.14 -0.55 8.46 7.87 3h6sB1 ARG 101 HA -0.26 0.23 0.73 -0.75 4.34 4.29 3h6sB1 ARG 101 HB2 -0.14 0.06 0.14 -0.04 1.90 1.92 3h6sB1 ARG 101 HB3 -0.14 -0.13 0.05 -0.04 1.80 1.54 3h6sB1 ARG 101 HG2 -0.09 0.00 0.01 -0.04 1.67 1.56 3h6sB1 ARG 101 HG3 -0.10 -0.02 0.06 -0.04 1.67 1.57 3h6sB1 ARG 101 HD2 -0.13 0.20 -0.16 -0.04 3.22 3.09 3h6sB1 ARG 101 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.03 3h6sB1 PRO 102 HA -0.22 0.05 0.44 -0.51 4.44 4.20 3h6sB1 PRO 102 HB2 -0.04 0.03 0.03 -0.04 2.28 2.25 3h6sB1 PRO 102 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 3h6sB1 PRO 102 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 3h6sB1 PRO 102 HG3 0.10 0.09 0.03 -0.04 2.03 2.21 3h6sB1 PRO 102 HD2 -0.14 0.09 0.18 -0.04 3.68 3.77 3h6sB1 PRO 102 HD3 -0.28 0.29 -0.05 -0.04 3.65 3.57 3h6sB1 GLU 103 H -0.12 0.09 -0.31 -0.55 8.60 7.71 3h6sB1 GLU 103 HA -0.03 0.11 0.27 -0.75 4.29 3.89 3h6sB1 GLU 103 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 3h6sB1 GLU 103 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.98 3h6sB1 GLU 103 HG2 -0.06 0.03 -0.14 -0.04 2.34 2.13 3h6sB1 GLU 103 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.25 3h6sB1 ASN 104 H -0.10 0.39 -0.63 -0.55 8.53 7.64 3h6sB1 ASN 104 HA -0.00 0.23 0.81 -0.75 4.76 5.05 3h6sB1 ASN 104 HB2 -0.04 0.06 0.06 -0.04 2.88 2.92 3h6sB1 ASN 104 HB3 0.02 -0.16 0.14 -0.04 2.79 2.75 3h6sB1 ASN 104 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.91 3h6sB1 ASN 104 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 3h6sB1 SER 105 H 0.01 0.35 -0.04 -0.55 8.46 8.23 3h6sB1 SER 105 HA 0.14 0.01 0.07 -0.75 4.49 3.96 3h6sB1 SER 105 HB2 0.31 -0.10 -0.02 -0.04 3.95 4.10 3h6sB1 SER 105 HB3 0.11 0.18 0.17 -0.04 3.93 4.34 3h6sB1 VAL 106 H 0.08 0.40 0.31 -0.55 8.24 8.48 3h6sB1 VAL 106 HA 0.04 0.19 0.69 -0.75 4.13 4.30 3h6sB1 VAL 106 HB 0.03 0.00 0.18 -0.04 2.12 2.30 3h6sB1 VAL 106 HG13 0.04 0.06 -0.18 -0.04 0.97 0.85 3h6sB1 VAL 106 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.83 3h6sB1 ALA 107 H 0.07 0.11 0.18 -0.55 8.40 8.21 3h6sB1 ALA 107 HA 0.03 0.15 0.54 -0.75 4.34 4.30 3h6sB1 ALA 107 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 3h6sB1 GLN 108 H 0.02 0.33 0.22 -0.55 8.47 8.49 3h6sB1 GLN 108 HA 0.02 0.24 0.63 -0.75 4.36 4.50 3h6sB1 GLN 108 HB2 0.00 -0.04 -0.08 -0.04 2.15 1.99 3h6sB1 GLN 108 HB3 0.00 0.13 0.14 -0.04 2.02 2.25 3h6sB1 GLN 108 HG2 0.02 0.10 -0.18 -0.04 2.40 2.30 3h6sB1 GLN 108 HG3 0.02 -0.14 -0.44 -0.04 2.39 1.79 3h6sB1 GLN 108 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 3h6sB1 GLN 108 HE22 -0.00 0.18 0.00 -0.04 7.69 7.83 3h6sB1 ASP 109 H 0.00 0.48 0.20 -0.55 8.40 8.53 3h6sB1 ASP 109 HA -0.01 0.19 0.53 -0.75 4.63 4.59 3h6sB1 ASP 109 HB2 -0.04 0.06 0.21 -0.04 2.71 2.90 3h6sB1 ASP 109 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 3h6sB1 THR 110 H -0.02 0.63 0.34 -0.55 8.28 8.69 3h6sB1 THR 110 HA -0.01 0.25 0.95 -0.75 4.39 4.82 3h6sB1 THR 110 HB -0.02 -0.01 0.15 -0.04 4.32 4.39 3h6sB1 THR 110 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 3h6sB1 GLY 111 H 0.03 0.16 0.02 -0.55 8.43 8.09 3h6sB1 GLY 111 HA2 0.17 0.06 0.28 -0.51 4.01 4.01 3h6sB1 GLY 111 HA3 -0.06 0.20 0.78 -0.51 4.01 4.42 3h6sB1 PHE 112 H -0.46 0.36 0.21 -0.55 8.34 7.90 3h6sB1 PHE 112 HA -0.20 0.13 1.04 -0.75 4.62 4.84 3h6sB1 PHE 112 HB2 -0.05 0.11 -0.05 -0.04 3.15 3.12 3h6sB1 PHE 112 HB3 0.01 -0.02 -0.44 -0.04 3.06 2.57 3h6sB1 PHE 112 HD2 0.04 -0.02 -0.35 -0.04 7.28 6.91 3h6sB1 PHE 112 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 3h6sB1 PHE 112 HZ -0.03 0.02 -0.08 -0.04 7.32 7.18 3h6sB1 THR 113 H -0.25 0.61 0.33 -0.55 8.28 8.43 3h6sB1 THR 113 HA -0.22 0.15 0.87 -0.75 4.39 4.43 3h6sB1 THR 113 HB -1.21 -0.00 -0.06 -0.04 4.32 3.01 3h6sB1 THR 113 HG23 -0.12 0.04 -0.15 -0.04 1.22 0.94 3h6sB1 VAL 114 H -0.06 0.18 0.18 -0.55 8.24 8.00 3h6sB1 VAL 114 HA 0.05 0.19 0.83 -0.75 4.13 4.44 3h6sB1 VAL 114 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 3h6sB1 VAL 114 HG13 0.04 0.08 -0.09 -0.04 0.97 0.95 3h6sB1 VAL 114 HG23 0.19 -0.02 -0.08 -0.04 0.95 1.00 3h6sB1 VAL 115 H 0.05 0.59 0.21 -0.55 8.24 8.54 3h6sB1 VAL 115 HA 0.07 0.05 0.54 -0.75 4.13 4.04 3h6sB1 VAL 115 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 3h6sB1 VAL 115 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 3h6sB1 VAL 115 HG23 0.16 0.03 -0.18 -0.04 0.95 0.92 3h6sB1 ALA 116 H 0.05 0.08 0.11 -0.55 8.40 8.08 3h6sB1 ALA 116 HA 0.02 0.12 0.42 -0.75 4.34 4.15 3h6sB1 ALA 116 HB3 0.03 -0.02 0.11 -0.04 1.41 1.50 3h6sB1 PRO 117 HA 0.01 0.10 0.50 -0.51 4.44 4.54 3h6sB1 PRO 117 HB2 0.01 -0.03 0.12 -0.04 2.28 2.33 3h6sB1 PRO 117 HB3 0.01 0.13 0.24 -0.04 2.02 2.36 3h6sB1 PRO 117 HG2 0.01 -0.03 0.14 -0.04 2.03 2.10 3h6sB1 PRO 117 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 3h6sB1 PRO 117 HD2 0.01 -0.01 0.24 -0.04 3.68 3.88 3h6sB1 PRO 117 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 3h6sB1 GLY 118 H 0.01 0.42 0.30 -0.55 8.43 8.61 3h6sB1 GLY 118 HA2 0.02 -0.13 0.10 -0.51 4.01 3.49 3h6sB1 GLY 118 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 3h6sB1 LYS 119 H 0.03 0.70 -0.19 -0.55 8.42 8.41 3h6sB1 LYS 119 HA 0.06 0.16 1.00 -0.75 4.32 4.79 3h6sB1 LYS 119 HB2 0.05 0.06 0.16 -0.04 1.87 2.10 3h6sB1 LYS 119 HB3 0.05 -0.18 0.07 -0.04 1.79 1.68 3h6sB1 LYS 119 HG2 0.03 0.30 -0.27 -0.04 1.46 1.48 3h6sB1 LYS 119 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 3h6sB1 LYS 119 HD2 0.04 -0.13 -0.00 -0.04 1.69 1.56 3h6sB1 LYS 119 HD3 0.04 0.11 -0.35 -0.04 1.68 1.45 3h6sB1 LYS 119 HE2 0.03 0.06 -0.05 -0.04 2.99 2.99 3h6sB1 LYS 119 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 3h6sB1 GLU 120 H 0.12 0.26 0.17 -0.55 8.60 8.61 3h6sB1 GLU 120 HA 0.30 0.10 0.36 -0.75 4.29 4.29 3h6sB1 GLU 120 HB2 0.17 0.04 0.18 -0.04 2.09 2.44 3h6sB1 GLU 120 HB3 0.37 0.06 0.09 -0.04 1.99 2.47 3h6sB1 GLU 120 HG2 0.35 0.07 0.01 -0.04 2.34 2.73 3h6sB1 GLU 120 HG3 0.19 0.11 0.07 -0.04 2.34 2.67 3h6sB1 LYS 121 H 0.09 0.08 -0.22 -0.55 8.42 7.82 3h6sB1 LYS 121 HA 0.04 0.14 0.35 -0.75 4.32 4.10 3h6sB1 LYS 121 HB2 0.05 -0.07 0.11 -0.04 1.87 1.92 3h6sB1 LYS 121 HB3 0.04 0.07 -0.01 -0.04 1.79 1.86 3h6sB1 LYS 121 HG2 0.02 0.05 0.00 -0.04 1.46 1.49 3h6sB1 LYS 121 HG3 0.01 0.07 0.04 -0.04 1.46 1.53 3h6sB1 LYS 121 HD2 -0.01 0.07 0.01 -0.04 1.69 1.72 3h6sB1 LYS 121 HD3 0.02 -0.12 0.02 -0.04 1.68 1.56 3h6sB1 LYS 121 HE2 0.02 -0.04 0.02 -0.04 2.99 2.96 3h6sB1 LYS 121 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 3h6sB1 ALA 122 H 0.08 0.10 -0.22 -0.55 8.40 7.81 3h6sB1 ALA 122 HA 0.07 0.11 0.34 -0.75 4.34 4.11 3h6sB1 ALA 122 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 3h6sB1 LEU 123 H 0.12 0.49 -0.18 -0.55 8.37 8.25 3h6sB1 LEU 123 HA 0.05 0.05 0.39 -0.75 4.35 4.09 3h6sB1 LEU 123 HB2 -0.07 0.00 0.01 -0.04 1.64 1.53 3h6sB1 LEU 123 HB3 0.11 0.01 0.08 -0.04 1.64 1.79 3h6sB1 LEU 123 HG -0.64 0.02 -0.25 -0.04 1.64 0.73 3h6sB1 LEU 123 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 3h6sB1 LEU 123 HD23 -0.99 -0.01 -0.19 -0.04 0.89 -0.35 3h6sB1 MET 124 H 0.32 0.69 -0.16 -0.55 8.47 8.77 3h6sB1 MET 124 HA 0.32 -0.01 0.34 -0.75 4.52 4.42 3h6sB1 MET 124 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.16 3h6sB1 MET 124 HB3 0.00 0.14 0.17 -0.04 2.03 2.30 3h6sB1 MET 124 HG2 -0.22 0.03 -0.19 -0.04 2.63 2.21 3h6sB1 MET 124 HG3 -1.11 -0.04 -0.02 -0.04 2.56 1.35 3h6sB1 MET 124 HE3 -0.20 0.03 -0.09 -0.04 2.10 1.80 3h6sB1 LYS 125 H 0.11 0.36 -0.30 -0.55 8.42 8.03 3h6sB1 LYS 125 HA 0.10 0.05 0.34 -0.75 4.32 4.05 3h6sB1 LYS 125 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 3h6sB1 LYS 125 HB3 0.08 0.03 0.17 -0.04 1.79 2.03 3h6sB1 LYS 125 HG2 0.08 -0.01 -0.09 -0.04 1.46 1.39 3h6sB1 LYS 125 HG3 0.08 0.00 -0.35 -0.04 1.46 1.15 3h6sB1 LYS 125 HD2 0.06 0.01 -0.05 -0.04 1.69 1.66 3h6sB1 LYS 125 HD3 0.05 0.01 -0.02 -0.04 1.68 1.69 3h6sB1 LYS 125 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.95 3h6sB1 LYS 125 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 3h6sB1 ALA 126 H 0.12 0.49 -0.20 -0.55 8.40 8.26 3h6sB1 ALA 126 HA 0.05 0.02 0.36 -0.75 4.34 4.01 3h6sB1 ALA 126 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 3h6sB1 VAL 127 H 0.22 0.51 -0.15 -0.55 8.24 8.27 3h6sB1 VAL 127 HA 0.18 0.31 0.39 -0.75 4.13 4.25 3h6sB1 VAL 127 HB 0.39 0.04 -0.06 -0.04 2.12 2.44 3h6sB1 VAL 127 HG13 0.23 0.04 -0.02 -0.04 0.97 1.17 3h6sB1 VAL 127 HG23 0.64 -0.02 -0.28 -0.04 0.95 1.25 3h6sB1 ALA 128 H 0.30 0.51 -0.23 -0.55 8.40 8.43 3h6sB1 ALA 128 HA 0.27 -0.03 0.40 -0.75 4.34 4.23 3h6sB1 ALA 128 HB3 0.24 -0.01 0.12 -0.04 1.41 1.72 3h6sB1 THR 129 H 0.17 0.52 -0.15 -0.55 8.28 8.28 3h6sB1 THR 129 HA 0.19 0.16 0.37 -0.75 4.39 4.35 3h6sB1 THR 129 HB 0.08 -0.06 0.11 -0.04 4.32 4.41 3h6sB1 THR 129 HG23 0.09 -0.01 -0.01 -0.04 1.22 1.25 3h6sB1 VAL 130 H 0.07 0.24 -0.15 -0.55 8.24 7.85 3h6sB1 VAL 130 HA -0.12 0.23 1.27 -0.75 4.13 4.75 3h6sB1 VAL 130 HB -0.37 0.20 0.02 -0.04 2.12 1.92 3h6sB1 VAL 130 HG13 -0.58 -0.04 -0.24 -0.04 0.97 0.07 3h6sB1 VAL 130 HG23 -0.28 -0.05 -0.14 -0.04 0.95 0.44 3h6sB1 GLY 131 H -0.22 0.26 0.17 -0.55 8.43 8.09 3h6sB1 GLY 131 HA2 -2.93 -0.02 0.24 -0.51 4.01 0.80 3h6sB1 GLY 131 HA3 -0.96 0.20 0.84 -0.51 4.01 3.58 3h6sB1 PRO 132 HA 0.04 0.25 0.66 -0.51 4.44 4.87 3h6sB1 PRO 132 HB2 -0.02 0.02 0.03 -0.04 2.28 2.28 3h6sB1 PRO 132 HB3 0.06 -0.04 -0.08 -0.04 2.02 1.92 3h6sB1 PRO 132 HG2 0.06 0.09 0.01 -0.04 2.03 2.15 3h6sB1 PRO 132 HG3 0.11 -0.08 0.09 -0.04 2.03 2.11 3h6sB1 PRO 132 HD2 -0.27 0.14 0.26 -0.04 3.68 3.77 3h6sB1 PRO 132 HD3 -1.29 0.08 0.20 -0.04 3.65 2.60 3h6sB1 ILE 133 H 0.05 0.42 0.34 -0.55 8.25 8.51 3h6sB1 ILE 133 HA 0.07 0.22 0.91 -0.75 4.18 4.62 3h6sB1 ILE 133 HB 0.00 -0.14 0.06 -0.04 1.89 1.77 3h6sB1 ILE 133 HG12 0.04 0.12 -0.08 -0.04 1.49 1.53 3h6sB1 ILE 133 HG13 0.05 -0.10 -0.14 -0.04 1.21 0.98 3h6sB1 ILE 133 HG23 0.13 0.05 -0.11 -0.04 0.93 0.96 3h6sB1 ILE 133 HD13 -0.11 0.05 -0.38 -0.04 0.88 0.40 3h6sB1 SER 134 H 0.16 0.47 0.36 -0.55 8.46 8.90 3h6sB1 SER 134 HA 0.02 0.19 0.73 -0.75 4.49 4.67 3h6sB1 SER 134 HB2 0.21 0.18 0.22 -0.04 3.95 4.52 3h6sB1 SER 134 HB3 0.02 -0.12 0.04 -0.04 3.93 3.83 3h6sB1 VAL 135 H -0.07 0.58 0.39 -0.55 8.24 8.60 3h6sB1 VAL 135 HA -0.06 0.10 0.56 -0.75 4.13 3.98 3h6sB1 VAL 135 HB -0.15 0.23 0.19 -0.04 2.12 2.35 3h6sB1 VAL 135 HG13 -0.16 -0.00 -0.15 -0.04 0.97 0.61 3h6sB1 VAL 135 HG23 -0.16 -0.03 -0.20 -0.04 0.95 0.51 3h6sB1 ALA 136 H -0.07 0.19 0.09 -0.55 8.40 8.06 3h6sB1 ALA 136 HA -0.11 0.25 0.95 -0.75 4.34 4.68 3h6sB1 ALA 136 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 3h6sB1 MET 137 H -0.10 0.48 0.35 -0.55 8.47 8.65 3h6sB1 MET 137 HA -0.10 0.42 0.84 -0.75 4.52 4.92 3h6sB1 MET 137 HB2 -0.18 0.01 -0.05 -0.04 2.15 1.89 3h6sB1 MET 137 HB3 -0.17 0.01 -0.41 -0.04 2.03 1.43 3h6sB1 MET 137 HG2 -0.23 0.10 -0.20 -0.04 2.63 2.26 3h6sB1 MET 137 HG3 -0.22 -0.16 -0.57 -0.04 2.56 1.56 3h6sB1 MET 137 HE3 -0.82 0.00 -0.25 -0.04 2.10 1.00 3h6sB1 ASP 138 H -0.11 0.58 0.26 -0.55 8.40 8.58 3h6sB1 ASP 138 HA -0.05 -0.02 0.83 -0.75 4.63 4.65 3h6sB1 ASP 138 HB2 -0.02 0.21 0.08 -0.04 2.71 2.94 3h6sB1 ASP 138 HB3 -0.04 -0.03 0.29 -0.04 2.70 2.88 3h6sB1 ALA 139 H -0.07 0.17 0.14 -0.55 8.40 8.09 3h6sB1 ALA 139 HA -0.44 0.21 0.69 -0.75 4.34 4.05 3h6sB1 ALA 139 HB3 -0.10 0.03 -0.08 -0.04 1.41 1.23 3h6sB1 GLY 140 H -0.06 0.08 -0.21 -0.55 8.43 7.69 3h6sB1 GLY 140 HA2 -0.09 0.16 0.40 -0.51 4.01 3.96 3h6sB1 GLY 140 HA3 -0.20 0.05 0.34 -0.51 4.01 3.70 3h6sB1 HIS 141 H 0.12 0.54 -0.23 -0.55 8.41 8.30 3h6sB1 HIS 141 HA 0.08 0.20 0.80 -0.75 4.63 4.96 3h6sB1 HIS 141 HB2 0.23 -0.05 -0.11 -0.04 3.26 3.29 3h6sB1 HIS 141 HB3 0.16 -0.06 -0.04 -0.04 3.20 3.22 3h6sB1 HIS 141 HD2 0.02 0.03 -0.36 -0.04 6.97 6.62 3h6sB1 HIS 141 HE1 0.01 0.13 -0.09 -0.04 7.75 7.76 3h6sB1 SER 142 H 0.18 0.24 0.13 -0.55 8.46 8.46 3h6sB1 SER 142 HA 0.06 0.10 0.35 -0.75 4.49 4.25 3h6sB1 SER 142 HB2 0.22 -0.03 0.09 -0.04 3.95 4.19 3h6sB1 SER 142 HB3 0.36 0.09 -0.04 -0.04 3.93 4.30 3h6sB1 SER 143 H 0.30 0.04 -0.26 -0.55 8.46 8.00 3h6sB1 SER 143 HA 0.31 0.14 0.36 -0.75 4.49 4.54 3h6sB1 SER 143 HB2 0.40 0.08 -0.03 -0.04 3.95 4.35 3h6sB1 SER 143 HB3 0.24 0.01 0.04 -0.04 3.93 4.19 3h6sB1 PHE 144 H 0.41 0.27 -0.33 -0.55 8.34 8.14 3h6sB1 PHE 144 HA -0.13 0.14 0.69 -0.75 4.62 4.56 3h6sB1 PHE 144 HB2 -0.31 -0.07 -0.03 -0.04 3.15 2.70 3h6sB1 PHE 144 HB3 0.06 0.09 0.07 -0.04 3.06 3.24 3h6sB1 PHE 144 HD2 -0.52 0.04 -0.15 -0.04 7.28 6.62 3h6sB1 PHE 144 HE2 -0.51 -0.01 -0.16 -0.04 7.38 6.65 3h6sB1 PHE 144 HZ -0.43 -0.01 -0.19 -0.04 7.32 6.65 3h6sB1 GLN 145 H 0.16 0.44 0.09 -0.55 8.47 8.61 3h6sB1 GLN 145 HA 0.15 0.05 0.40 -0.75 4.36 4.20 3h6sB1 GLN 145 HB2 -0.71 -0.04 0.13 -0.04 2.15 1.49 3h6sB1 GLN 145 HB3 -0.92 0.02 0.07 -0.04 2.02 1.14 3h6sB1 GLN 145 HG2 0.07 0.09 0.10 -0.04 2.40 2.62 3h6sB1 GLN 145 HG3 -0.17 -0.10 -0.11 -0.04 2.39 1.98 3h6sB1 GLN 145 HE21 -0.23 -0.03 -0.04 -0.04 6.97 6.62 3h6sB1 GLN 145 HE22 0.02 0.18 0.02 -0.04 7.69 7.87 3h6sB1 PHE 146 H -0.03 0.40 -0.34 -0.55 8.34 7.81 3h6sB1 PHE 146 HA 0.14 0.18 0.53 -0.75 4.62 4.70 3h6sB1 PHE 146 HB2 0.09 0.03 0.08 -0.04 3.15 3.31 3h6sB1 PHE 146 HB3 0.04 -0.02 0.10 -0.04 3.06 3.14 3h6sB1 PHE 146 HD2 0.08 0.05 -0.06 -0.04 7.28 7.31 3h6sB1 PHE 146 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 3h6sB1 PHE 146 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 3h6sB1 TYR 147 H 0.21 0.41 -0.51 -0.55 8.29 7.85 3h6sB1 TYR 147 HA 0.00 0.01 0.30 -0.75 4.56 4.11 3h6sB1 TYR 147 HB2 -0.11 0.02 0.19 -0.04 3.06 3.12 3h6sB1 TYR 147 HB3 -0.34 0.15 0.08 -0.04 2.98 2.82 3h6sB1 TYR 147 HD2 -0.61 -0.01 -0.16 -0.04 7.15 6.33 3h6sB1 TYR 147 HE2 -0.12 0.15 -0.19 -0.04 6.85 6.64 3h6sB1 LYS 148 H -0.78 0.02 0.19 -0.55 8.42 7.30 3h6sB1 LYS 148 HA -0.56 0.25 1.00 -0.75 4.32 4.26 3h6sB1 LYS 148 HB2 -0.22 0.08 0.01 -0.04 1.87 1.71 3h6sB1 LYS 148 HB3 -0.29 -0.10 0.17 -0.04 1.79 1.53 3h6sB1 LYS 148 HG2 -0.15 -0.05 0.01 -0.04 1.46 1.24 3h6sB1 LYS 148 HG3 -0.22 -0.03 -0.07 -0.04 1.46 1.10 3h6sB1 LYS 148 HD2 -0.33 0.08 0.24 -0.04 1.69 1.64 3h6sB1 LYS 148 HD3 -0.18 0.01 0.02 -0.04 1.68 1.49 3h6sB1 LYS 148 HE2 -0.09 -0.07 0.04 -0.04 2.99 2.83 3h6sB1 LYS 148 HE3 -0.12 -0.07 0.04 -0.04 2.99 2.80 3h6sB1 SER 149 H -0.62 0.18 0.24 -0.55 8.46 7.71 3h6sB1 SER 149 HA -0.40 0.18 0.65 -0.75 4.49 4.17 3h6sB1 SER 149 HB2 -0.12 -0.08 0.10 -0.04 3.95 3.81 3h6sB1 SER 149 HB3 -0.21 0.14 -0.22 -0.04 3.93 3.60 3h6sB1 GLY 150 H -0.01 0.11 0.11 -0.55 8.43 8.10 3h6sB1 GLY 150 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 3h6sB1 GLY 150 HA3 0.07 0.16 0.62 -0.51 4.01 4.36 3h6sB1 ILE 151 H 0.11 0.12 0.08 -0.55 8.25 8.01 3h6sB1 ILE 151 HA 0.18 0.13 0.60 -0.75 4.18 4.33 3h6sB1 ILE 151 HB 0.12 -0.04 0.10 -0.04 1.89 2.04 3h6sB1 ILE 151 HG12 0.08 0.02 -0.20 -0.04 1.49 1.35 3h6sB1 ILE 151 HG13 0.03 -0.11 -0.11 -0.04 1.21 0.98 3h6sB1 ILE 151 HG23 0.21 0.01 -0.26 -0.04 0.93 0.85 3h6sB1 ILE 151 HD13 0.17 0.03 -0.14 -0.04 0.88 0.90 3h6sB1 TYR 152 H 0.32 0.89 0.29 -0.55 8.29 9.24 3h6sB1 TYR 152 HA 0.26 0.07 0.55 -0.75 4.56 4.68 3h6sB1 TYR 152 HB2 -0.07 0.07 0.07 -0.04 3.06 3.09 3h6sB1 TYR 152 HB3 0.16 -0.06 0.19 -0.04 2.98 3.22 3h6sB1 TYR 152 HD2 0.25 0.02 -0.12 -0.04 7.15 7.26 3h6sB1 TYR 152 HE2 0.12 -0.03 -0.40 -0.04 6.85 6.50 3h6sB1 PHE 153 H -0.08 0.30 0.18 -0.55 8.34 8.19 3h6sB1 PHE 153 HA -0.11 0.05 0.55 -0.75 4.62 4.37 3h6sB1 PHE 153 HB2 -0.12 0.05 -0.06 -0.04 3.15 2.98 3h6sB1 PHE 153 HB3 -0.11 0.02 0.05 -0.04 3.06 2.99 3h6sB1 PHE 153 HD2 -0.35 -0.01 -0.12 -0.04 7.28 6.76 3h6sB1 PHE 153 HE2 -0.31 0.03 -0.05 -0.04 7.38 7.01 3h6sB1 PHE 153 HZ -0.09 0.04 -0.04 -0.04 7.32 7.19 3h6sB1 GLU 154 H -0.30 0.22 0.02 -0.55 8.60 8.00 3h6sB1 GLU 154 HA -0.20 0.23 0.83 -0.75 4.29 4.39 3h6sB1 GLU 154 HB2 -0.31 0.06 -0.14 -0.04 2.09 1.65 3h6sB1 GLU 154 HB3 -0.37 0.01 0.05 -0.04 1.99 1.64 3h6sB1 GLU 154 HG2 -0.44 0.02 -0.13 -0.04 2.34 1.76 3h6sB1 GLU 154 HG3 -0.47 -0.17 -0.22 -0.04 2.34 1.44 3h6sB1 PRO 155 HA 0.04 0.11 0.44 -0.51 4.44 4.52 3h6sB1 PRO 155 HB2 0.04 0.01 0.05 -0.04 2.28 2.33 3h6sB1 PRO 155 HB3 0.11 0.07 0.09 -0.04 2.02 2.24 3h6sB1 PRO 155 HG2 0.10 0.07 0.08 -0.04 2.03 2.24 3h6sB1 PRO 155 HG3 0.28 0.06 0.05 -0.04 2.03 2.38 3h6sB1 PRO 155 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 3h6sB1 PRO 155 HD3 0.08 0.25 0.10 -0.04 3.65 4.04 3h6sB1 ASP 156 H -0.13 0.04 -0.23 -0.55 8.40 7.53 3h6sB1 ASP 156 HA -0.03 0.21 0.62 -0.75 4.63 4.68 3h6sB1 ASP 156 HB2 -0.11 -0.06 0.01 -0.04 2.71 2.50 3h6sB1 ASP 156 HB3 0.11 0.03 0.12 -0.04 2.70 2.91 3h6sB1 CYS 157 H -0.31 0.45 -0.40 -0.55 8.50 7.70 3h6sB1 CYS 157 HA -0.23 -0.00 0.38 -0.75 4.58 3.98 3h6sB1 CYS 157 HB2 -0.57 0.22 0.19 -0.04 2.97 2.78 3h6sB1 CYS 157 HB3 -0.57 -0.18 0.03 -0.04 2.97 2.21 3h6sB1 SER 158 H 0.04 0.11 0.22 -0.55 8.46 8.29 3h6sB1 SER 158 HA -0.01 0.22 0.81 -0.75 4.49 4.76 3h6sB1 SER 158 HB2 0.03 0.15 0.11 -0.04 3.95 4.20 3h6sB1 SER 158 HB3 0.03 0.13 0.18 -0.04 3.93 4.23 3h6sB1 SER 159 H 0.00 0.22 0.18 -0.55 8.46 8.31 3h6sB1 SER 159 HA -0.02 0.16 0.72 -0.75 4.49 4.59 3h6sB1 SER 159 HB2 0.02 -0.03 0.24 -0.04 3.95 4.14 3h6sB1 SER 159 HB3 0.02 0.10 0.10 -0.04 3.93 4.11 3h6sB1 LYS 160 H 0.00 -0.13 -0.08 -0.55 8.42 7.66 3h6sB1 LYS 160 HA 0.00 0.35 1.10 -0.75 4.32 5.02 3h6sB1 LYS 160 HB2 0.01 -0.08 0.02 -0.04 1.87 1.78 3h6sB1 LYS 160 HB3 0.01 0.06 -0.20 -0.04 1.79 1.61 3h6sB1 LYS 160 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 3h6sB1 LYS 160 HG3 0.01 -0.06 -0.19 -0.04 1.46 1.18 3h6sB1 LYS 160 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 3h6sB1 LYS 160 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3h6sB1 LYS 160 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3h6sB1 LYS 160 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3h6sB1 ASN 161 H 0.00 -0.04 -0.06 -0.55 8.53 7.89 3h6sB1 ASN 161 HA -0.00 0.20 0.77 -0.75 4.76 4.98 3h6sB1 ASN 161 HB2 0.00 -0.06 0.18 -0.04 2.88 2.96 3h6sB1 ASN 161 HB3 -0.01 0.08 0.07 -0.04 2.79 2.89 3h6sB1 ASN 161 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 3h6sB1 ASN 161 HD22 0.00 0.13 -0.07 -0.04 7.74 7.77 3h6sB1 LEU 162 H -0.01 0.35 -0.12 -0.55 8.37 8.04 3h6sB1 LEU 162 HA -0.03 0.02 0.30 -0.75 4.35 3.89 3h6sB1 LEU 162 HB2 -0.02 0.02 -0.13 -0.04 1.64 1.47 3h6sB1 LEU 162 HB3 -0.04 -0.03 -0.36 -0.04 1.64 1.17 3h6sB1 LEU 162 HG -0.01 0.14 -0.38 -0.04 1.64 1.35 3h6sB1 LEU 162 HD13 -0.02 0.05 -0.16 -0.04 0.93 0.77 3h6sB1 LEU 162 HD23 -0.03 0.06 -0.66 -0.04 0.89 0.22 3h6sB1 ASP 163 H -0.02 0.27 0.32 -0.55 8.40 8.41 3h6sB1 ASP 163 HA -0.03 0.27 0.93 -0.75 4.63 5.04 3h6sB1 ASP 163 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 3h6sB1 ASP 163 HB3 -0.03 0.03 -0.14 -0.04 2.70 2.52 3h6sB1 HIS 164 H 0.02 0.35 0.30 -0.55 8.41 8.52 3h6sB1 HIS 164 HA -0.02 0.24 1.05 -0.75 4.63 5.14 3h6sB1 HIS 164 HB2 0.00 0.02 -0.21 -0.04 3.26 3.03 3h6sB1 HIS 164 HB3 -0.15 -0.06 0.00 -0.04 3.20 2.95 3h6sB1 HIS 164 HD2 -0.38 -0.04 -0.22 -0.04 6.97 6.28 3h6sB1 HIS 164 HE1 -0.25 -0.04 -0.06 -0.04 7.75 7.35 3h6sB1 GLY 165 H -0.06 0.23 0.18 -0.55 8.43 8.22 3h6sB1 GLY 165 HA2 -0.18 0.28 1.14 -0.51 4.01 4.74 3h6sB1 GLY 165 HA3 -0.11 -0.03 0.39 -0.51 4.01 3.76 3h6sB1 VAL 166 H -0.25 0.69 0.34 -0.55 8.24 8.47 3h6sB1 VAL 166 HA -0.33 0.16 0.83 -0.75 4.13 4.04 3h6sB1 VAL 166 HB -0.27 0.06 0.03 -0.04 2.12 1.91 3h6sB1 VAL 166 HG13 -0.82 -0.04 -0.36 -0.04 0.97 -0.29 3h6sB1 VAL 166 HG23 -0.22 0.00 -0.26 -0.04 0.95 0.43 3h6sB1 LEU 167 H -0.13 0.42 0.16 -0.55 8.37 8.27 3h6sB1 LEU 167 HA -0.02 0.33 1.09 -0.75 4.35 4.99 3h6sB1 LEU 167 HB2 -0.03 -0.04 -0.12 -0.04 1.64 1.40 3h6sB1 LEU 167 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.66 3h6sB1 LEU 167 HG 0.06 0.08 -0.35 -0.04 1.64 1.39 3h6sB1 LEU 167 HD13 0.04 0.05 -0.33 -0.04 0.93 0.65 3h6sB1 LEU 167 HD23 0.06 0.00 -0.16 -0.04 0.89 0.75 3h6sB1 VAL 168 H 0.00 0.63 0.26 -0.55 8.24 8.58 3h6sB1 VAL 168 HA 0.15 0.18 0.89 -0.75 4.13 4.60 3h6sB1 VAL 168 HB 0.01 0.01 0.24 -0.04 2.12 2.33 3h6sB1 VAL 168 HG13 0.31 -0.03 0.06 -0.04 0.97 1.27 3h6sB1 VAL 168 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.63 3h6sB1 VAL 169 H 0.27 0.58 0.37 -0.55 8.24 8.91 3h6sB1 VAL 169 HA 0.30 0.22 0.91 -0.75 4.13 4.80 3h6sB1 VAL 169 HB 0.29 -0.10 0.09 -0.04 2.12 2.36 3h6sB1 VAL 169 HG13 0.23 0.04 -0.16 -0.04 0.97 1.04 3h6sB1 VAL 169 HG23 0.27 0.01 -0.17 -0.04 0.95 1.02 3h6sB1 GLY 170 H 0.35 0.24 0.20 -0.55 8.43 8.68 3h6sB1 GLY 170 HA2 0.18 0.08 0.13 -0.51 4.01 3.88 3h6sB1 GLY 170 HA3 0.06 0.20 0.46 -0.51 4.01 4.22 3h6sB1 TYR 171 H -0.29 0.53 0.43 -0.55 8.29 8.42 3h6sB1 TYR 171 HA -0.08 0.03 0.49 -0.75 4.56 4.25 3h6sB1 TYR 171 HB2 -0.49 0.12 0.29 -0.04 3.06 2.95 3h6sB1 TYR 171 HB3 -0.11 -0.03 0.22 -0.04 2.98 3.02 3h6sB1 TYR 171 HD2 -0.01 0.04 -0.29 -0.04 7.15 6.85 3h6sB1 TYR 171 HE2 0.01 0.11 -0.28 -0.04 6.85 6.65 3h6sB1 GLY 172 H -0.66 0.53 0.39 -0.55 8.43 8.14 3h6sB1 GLY 172 HA2 -0.13 0.22 0.60 -0.51 4.01 4.19 3h6sB1 GLY 172 HA3 -0.43 -0.02 0.44 -0.51 4.01 3.49 3h6sB1 PHE 173 H -0.44 0.29 0.21 -0.55 8.34 7.85 3h6sB1 PHE 173 HA -0.07 0.20 0.81 -0.75 4.62 4.81 3h6sB1 PHE 173 HB2 -0.04 0.39 -0.03 -0.04 3.15 3.43 3h6sB1 PHE 173 HB3 -0.11 0.04 -0.19 -0.04 3.06 2.75 3h6sB1 PHE 173 HD2 -0.05 0.24 -0.25 -0.04 7.28 7.18 3h6sB1 PHE 173 HE2 -0.04 -0.01 -0.25 -0.04 7.38 7.04 3h6sB1 PHE 173 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.12 3h6sB1 GLU 174 H 0.22 0.66 0.37 -0.55 8.60 9.30 3h6sB1 GLU 174 HA -0.02 0.09 0.84 -0.75 4.29 4.44 3h6sB1 GLU 174 HB2 0.11 0.02 0.12 -0.04 2.09 2.30 3h6sB1 GLU 174 HB3 0.04 -0.09 0.08 -0.04 1.99 1.98 3h6sB1 GLU 174 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 3h6sB1 GLU 174 HG3 0.16 0.01 -0.17 -0.04 2.34 2.31 3h6sB1 GLY 175 H 0.02 0.05 0.06 -0.55 8.43 8.02 3h6sB1 GLY 175 HA2 0.05 -0.04 0.38 -0.51 4.01 3.89 3h6sB1 GLY 175 HA3 0.09 0.14 0.63 -0.51 4.01 4.36 3h6sB1 ALA 176 H 0.06 0.10 0.12 -0.55 8.40 8.14 3h6sB1 ALA 176 HA 0.10 0.08 0.25 -0.75 4.34 4.02 3h6sB1 ALA 176 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 3h6sB1 ASN 177 H 0.10 0.10 -0.57 -0.55 8.53 7.62 3h6sB1 ASN 177 HA -0.06 0.14 0.76 -0.75 4.76 4.84 3h6sB1 ASN 177 HB2 0.00 -0.02 -0.01 -0.04 2.88 2.81 3h6sB1 ASN 177 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.77 3h6sB1 ASN 177 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.95 3h6sB1 ASN 177 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 3h6sB1 SER 178 H -0.34 0.18 0.18 -0.55 8.46 7.93 3h6sB1 SER 178 HA -3.13 0.15 0.28 -0.75 4.49 1.03 3h6sB1 SER 178 HB2 -0.66 0.06 0.07 -0.04 3.95 3.38 3h6sB1 SER 178 HB3 -0.53 0.01 0.12 -0.04 3.93 3.48 3h6sB1 ASP 179 H -0.24 -0.07 -0.45 -0.55 8.40 7.10 3h6sB1 ASP 179 HA -0.16 0.23 0.79 -0.75 4.63 4.73 3h6sB1 ASP 179 HB2 -0.13 -0.06 0.01 -0.04 2.71 2.49 3h6sB1 ASP 179 HB3 -0.09 -0.02 -0.04 -0.04 2.70 2.52 3h6sB1 ASN 180 H -0.07 0.52 -0.31 -0.55 8.53 8.12 3h6sB1 ASN 180 HA -0.01 0.11 0.97 -0.75 4.76 5.07 3h6sB1 ASN 180 HB2 0.02 -0.07 0.12 -0.04 2.88 2.91 3h6sB1 ASN 180 HB3 0.04 0.03 -0.04 -0.04 2.79 2.78 3h6sB1 ASN 180 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.97 3h6sB1 ASN 180 HD22 -0.01 0.01 0.14 -0.04 7.74 7.83 3h6sB1 SER 181 H 0.02 0.08 0.15 -0.55 8.46 8.16 3h6sB1 SER 181 HA 0.05 -0.01 0.38 -0.75 4.49 4.16 3h6sB1 SER 181 HB2 0.12 0.55 0.14 -0.04 3.95 4.72 3h6sB1 SER 181 HB3 0.11 -0.09 0.19 -0.04 3.93 4.10 3h6sB1 LYS 182 H 0.01 0.06 0.00 -0.55 8.42 7.94 3h6sB1 LYS 182 HA -0.01 0.31 0.85 -0.75 4.32 4.72 3h6sB1 LYS 182 HB2 -0.10 0.03 0.09 -0.04 1.87 1.85 3h6sB1 LYS 182 HB3 -0.24 -0.06 0.07 -0.04 1.79 1.52 3h6sB1 LYS 182 HG2 -0.15 0.01 0.02 -0.04 1.46 1.29 3h6sB1 LYS 182 HG3 -0.01 0.13 -0.12 -0.04 1.46 1.41 3h6sB1 LYS 182 HD2 -0.12 0.08 0.07 -0.04 1.69 1.68 3h6sB1 LYS 182 HD3 -0.06 -0.07 -0.45 -0.04 1.68 1.06 3h6sB1 LYS 182 HE2 -0.08 0.00 0.03 -0.04 2.99 2.90 3h6sB1 LYS 182 HE3 -0.16 -0.07 -0.05 -0.04 2.99 2.66 3h6sB1 TYR 183 H -0.45 0.64 0.34 -0.55 8.29 8.27 3h6sB1 TYR 183 HA 0.03 0.12 0.41 -0.75 4.56 4.37 3h6sB1 TYR 183 HB2 0.15 -0.03 -0.05 -0.04 3.06 3.09 3h6sB1 TYR 183 HB3 0.09 0.02 -0.24 -0.04 2.98 2.81 3h6sB1 TYR 183 HD2 0.09 0.08 -0.55 -0.04 7.15 6.73 3h6sB1 TYR 183 HE2 -0.02 0.05 -0.41 -0.04 6.85 6.43 3h6sB1 TRP 184 H 0.45 0.67 0.26 -0.55 7.97 8.81 3h6sB1 TRP 184 HA 0.20 0.21 0.91 -0.75 4.62 5.18 3h6sB1 TRP 184 HB2 0.17 -0.06 0.02 -0.04 3.23 3.32 3h6sB1 TRP 184 HB3 0.16 0.05 -0.01 -0.04 3.23 3.39 3h6sB1 TRP 184 HD1 0.14 0.17 -0.15 -0.04 7.22 7.34 3h6sB1 TRP 184 HE1 0.07 -0.21 0.04 -0.04 10.20 10.06 3h6sB1 TRP 184 HE3 0.17 0.19 0.10 -0.04 7.59 8.00 3h6sB1 TRP 184 HZ2 -0.01 -0.18 0.04 -0.04 7.44 7.25 3h6sB1 TRP 184 HZ3 0.01 0.08 -0.16 -0.04 7.13 7.02 3h6sB1 TRP 184 HH2 -0.08 0.04 -0.13 -0.04 7.19 6.98 3h6sB1 LEU 185 H 0.51 0.66 0.19 -0.55 8.37 9.17 3h6sB1 LEU 185 HA 0.37 0.14 0.50 -0.75 4.35 4.60 3h6sB1 LEU 185 HB2 0.30 -0.05 -0.26 -0.04 1.64 1.59 3h6sB1 LEU 185 HB3 0.27 -0.10 -0.07 -0.04 1.64 1.69 3h6sB1 LEU 185 HG 0.41 0.01 -0.22 -0.04 1.64 1.79 3h6sB1 LEU 185 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 3h6sB1 LEU 185 HD23 0.09 0.01 -0.15 -0.04 0.89 0.80 3h6sB1 VAL 186 H 0.30 0.75 0.38 -0.55 8.24 9.11 3h6sB1 VAL 186 HA 0.21 0.28 1.40 -0.75 4.13 5.27 3h6sB1 VAL 186 HB 0.16 0.03 -0.05 -0.04 2.12 2.23 3h6sB1 VAL 186 HG13 -0.02 -0.01 -0.39 -0.04 0.97 0.50 3h6sB1 VAL 186 HG23 0.18 -0.01 -0.41 -0.04 0.95 0.67 3h6sB1 LYS 187 H 0.06 0.71 0.38 -0.55 8.42 9.01 3h6sB1 LYS 187 HA -0.72 0.12 0.53 -0.75 4.32 3.50 3h6sB1 LYS 187 HB2 0.08 -0.03 0.04 -0.04 1.87 1.92 3h6sB1 LYS 187 HB3 -0.07 -0.07 0.15 -0.04 1.79 1.76 3h6sB1 LYS 187 HG2 -0.25 0.17 -0.19 -0.04 1.46 1.14 3h6sB1 LYS 187 HG3 -0.58 0.02 -0.05 -0.04 1.46 0.80 3h6sB1 LYS 187 HD2 0.09 -0.02 -0.10 -0.04 1.69 1.62 3h6sB1 LYS 187 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.46 3h6sB1 LYS 187 HE2 -0.04 -0.12 -0.15 -0.04 2.99 2.64 3h6sB1 LYS 187 HE3 0.08 0.16 -0.26 -0.04 2.99 2.92 3h6sB1 ASN 188 H -0.36 0.56 0.34 -0.55 8.53 8.53 3h6sB1 ASN 188 HA -0.48 0.09 0.58 -0.75 4.76 4.19 3h6sB1 ASN 188 HB2 -0.55 0.03 -0.04 -0.04 2.88 2.27 3h6sB1 ASN 188 HB3 -0.67 0.06 0.03 -0.04 2.79 2.16 3h6sB1 ASN 188 HD21 -3.07 -0.00 -0.11 -0.04 7.03 3.81 3h6sB1 ASN 188 HD22 -3.25 0.07 -0.14 -0.04 7.74 4.38 3h6sB1 SER 189 H -0.77 0.15 0.07 -0.55 8.46 7.37 3h6sB1 SER 189 HA -0.29 0.24 0.82 -0.75 4.49 4.51 3h6sB1 SER 189 HB2 -0.87 -0.10 0.08 -0.04 3.95 3.02 3h6sB1 SER 189 HB3 -0.27 0.07 -0.16 -0.04 3.93 3.53 3h6sB1 TRP 190 H -0.19 0.25 -0.10 -0.55 7.97 7.39 3h6sB1 TRP 190 HA -0.24 0.07 0.86 -0.75 4.62 4.55 3h6sB1 TRP 190 HB2 -0.59 0.06 0.07 -0.04 3.23 2.72 3h6sB1 TRP 190 HB3 -0.29 0.04 0.19 -0.04 3.23 3.13 3h6sB1 TRP 190 HD1 -0.30 0.15 -0.34 -0.04 7.22 6.69 3h6sB1 TRP 190 HE1 -0.30 0.02 -0.06 -0.04 10.20 9.81 3h6sB1 TRP 190 HE3 -2.17 0.06 -0.01 -0.04 7.59 5.44 3h6sB1 TRP 190 HZ2 -0.93 -0.02 -0.07 -0.04 7.44 6.37 3h6sB1 TRP 190 HZ3 -0.48 0.14 -0.06 -0.04 7.13 6.69 3h6sB1 TRP 190 HH2 -0.11 -0.00 -0.08 -0.04 7.19 6.96 3h6sB1 GLY 191 H -0.02 0.56 -0.08 -0.55 8.43 8.35 3h6sB1 GLY 191 HA2 0.04 0.11 0.09 -0.51 4.01 3.74 3h6sB1 GLY 191 HA3 0.09 0.07 0.61 -0.51 4.01 4.28 3h6sB1 PRO 192 HA 0.12 0.17 0.13 -0.51 4.44 4.35 3h6sB1 PRO 192 HB2 0.08 0.02 -0.03 -0.04 2.28 2.31 3h6sB1 PRO 192 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 3h6sB1 PRO 192 HG2 0.07 0.01 -0.02 -0.04 2.03 2.04 3h6sB1 PRO 192 HG3 0.06 0.06 0.02 -0.04 2.03 2.13 3h6sB1 PRO 192 HD2 0.06 0.05 0.14 -0.04 3.68 3.88 3h6sB1 PRO 192 HD3 0.05 0.27 0.02 -0.04 3.65 3.95 3h6sB1 GLU 193 H 0.12 0.05 -0.31 -0.55 8.60 7.91 3h6sB1 GLU 193 HA 0.07 0.19 0.67 -0.75 4.29 4.47 3h6sB1 GLU 193 HB2 0.07 0.03 0.08 -0.04 2.09 2.23 3h6sB1 GLU 193 HB3 0.06 -0.01 0.05 -0.04 1.99 2.04 3h6sB1 GLU 193 HG2 0.12 0.07 0.01 -0.04 2.34 2.49 3h6sB1 GLU 193 HG3 0.07 0.00 0.00 -0.04 2.34 2.37 3h6sB1 TRP 194 H 0.33 0.21 -0.50 -0.55 7.97 7.46 3h6sB1 TRP 194 HA 0.08 0.10 0.36 -0.75 4.62 4.41 3h6sB1 TRP 194 HB2 0.17 0.06 0.01 -0.04 3.23 3.43 3h6sB1 TRP 194 HB3 0.11 -0.01 -0.09 -0.04 3.23 3.21 3h6sB1 TRP 194 HD1 0.17 -0.01 0.07 -0.04 7.22 7.40 3h6sB1 TRP 194 HE1 0.13 0.36 0.07 -0.04 10.20 10.72 3h6sB1 TRP 194 HE3 -0.05 -0.05 -0.56 -0.04 7.59 6.89 3h6sB1 TRP 194 HZ2 -1.06 0.22 -0.04 -0.04 7.44 6.51 3h6sB1 TRP 194 HZ3 -0.18 -0.07 -0.50 -0.04 7.13 6.34 3h6sB1 TRP 194 HH2 -0.81 -0.08 -0.20 -0.04 7.19 6.05 3h6sB1 GLY 195 H -1.09 0.22 0.18 -0.55 8.43 7.19 3h6sB1 GLY 195 HA2 -0.89 0.19 0.33 -0.51 4.01 3.12 3h6sB1 GLY 195 HA3 -1.25 -0.06 0.16 -0.51 4.01 2.34 3h6sB1 SER 196 H -0.03 0.59 0.25 -0.55 8.46 8.72 3h6sB1 SER 196 HA -0.06 0.14 0.84 -0.75 4.49 4.66 3h6sB1 SER 196 HB2 0.03 -0.00 0.18 -0.04 3.95 4.11 3h6sB1 SER 196 HB3 0.13 -0.05 0.21 -0.04 3.93 4.18 3h6sB1 ASN 197 H 0.03 0.34 0.00 -0.55 8.53 8.35 3h6sB1 ASN 197 HA 0.10 0.32 0.42 -0.75 4.76 4.85 3h6sB1 ASN 197 HB2 0.14 0.07 0.07 -0.04 2.88 3.12 3h6sB1 ASN 197 HB3 0.12 -0.05 0.23 -0.04 2.79 3.05 3h6sB1 ASN 197 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 3h6sB1 ASN 197 HD22 0.05 0.10 0.08 -0.04 7.74 7.93 3h6sB1 GLY 198 H 0.18 0.63 -0.34 -0.55 8.43 8.35 3h6sB1 GLY 198 HA2 0.36 0.07 0.18 -0.51 4.01 4.11 3h6sB1 GLY 198 HA3 0.11 -0.01 0.36 -0.51 4.01 3.96 3h6sB1 TYR 199 H 0.31 0.33 -0.53 -0.55 8.29 7.85 3h6sB1 TYR 199 HA 0.23 0.18 1.08 -0.75 4.56 5.30 3h6sB1 TYR 199 HB2 0.09 0.20 -0.01 -0.04 3.06 3.30 3h6sB1 TYR 199 HB3 0.12 -0.08 -0.11 -0.04 2.98 2.86 3h6sB1 TYR 199 HD2 0.10 0.08 -0.30 -0.04 7.15 6.99 3h6sB1 TYR 199 HE2 0.07 -0.02 -0.10 -0.04 6.85 6.76 3h6sB1 VAL 200 H 0.29 0.68 0.35 -0.55 8.24 9.02 3h6sB1 VAL 200 HA 0.12 0.15 0.87 -0.75 4.13 4.51 3h6sB1 VAL 200 HB -0.21 0.06 -0.22 -0.04 2.12 1.71 3h6sB1 VAL 200 HG13 0.26 -0.01 -0.13 -0.04 0.97 1.05 3h6sB1 VAL 200 HG23 -0.79 -0.01 -0.21 -0.04 0.95 -0.10 3h6sB1 LYS 201 H 0.10 0.26 0.15 -0.55 8.42 8.38 3h6sB1 LYS 201 HA 0.23 0.39 1.00 -0.75 4.32 5.18 3h6sB1 LYS 201 HB2 0.01 0.16 0.09 -0.04 1.87 2.09 3h6sB1 LYS 201 HB3 -0.10 -0.02 -0.05 -0.04 1.79 1.58 3h6sB1 LYS 201 HG2 -0.12 0.04 -0.13 -0.04 1.46 1.22 3h6sB1 LYS 201 HG3 -0.07 -0.03 -0.16 -0.04 1.46 1.15 3h6sB1 LYS 201 HD2 -0.61 -0.04 -0.17 -0.04 1.69 0.83 3h6sB1 LYS 201 HD3 -2.39 0.02 -0.20 -0.04 1.68 -0.93 3h6sB1 LYS 201 HE2 -0.42 0.02 -0.13 -0.04 2.99 2.42 3h6sB1 LYS 201 HE3 -0.19 0.01 -0.13 -0.04 2.99 2.64 3h6sB1 ILE 202 H 0.39 0.53 0.25 -0.55 8.25 8.86 3h6sB1 ILE 202 HA 0.38 0.18 0.99 -0.75 4.18 4.98 3h6sB1 ILE 202 HB 0.38 -0.04 -0.01 -0.04 1.89 2.18 3h6sB1 ILE 202 HG12 0.32 0.01 -0.15 -0.04 1.49 1.63 3h6sB1 ILE 202 HG13 0.23 -0.05 -0.55 -0.04 1.21 0.80 3h6sB1 ILE 202 HG23 0.39 0.05 -0.14 -0.04 0.93 1.19 3h6sB1 ILE 202 HD13 0.12 0.00 -0.20 -0.04 0.88 0.76 3h6sB1 ALA 203 H 0.38 0.49 0.16 -0.55 8.40 8.88 3h6sB1 ALA 203 HA 0.22 0.21 0.34 -0.75 4.34 4.36 3h6sB1 ALA 203 HB3 0.24 -0.00 0.09 -0.04 1.41 1.70 3h6sB1 LYS 204 H 0.05 0.50 -0.07 -0.55 8.42 8.34 3h6sB1 LYS 204 HA 0.21 0.05 0.82 -0.75 4.32 4.65 3h6sB1 LYS 204 HB2 -1.20 0.03 -0.25 -0.04 1.87 0.40 3h6sB1 LYS 204 HB3 -0.38 -0.00 -0.32 -0.04 1.79 1.04 3h6sB1 LYS 204 HG2 -0.43 0.03 -0.42 -0.04 1.46 0.60 3h6sB1 LYS 204 HG3 -0.80 -0.15 -0.07 -0.04 1.46 0.40 3h6sB1 LYS 204 HD2 -1.97 0.02 -0.13 -0.04 1.69 -0.43 3h6sB1 LYS 204 HD3 -0.71 0.10 -0.03 -0.04 1.68 1.00 3h6sB1 LYS 204 HE2 -0.94 -0.10 -0.07 -0.04 2.99 1.84 3h6sB1 LYS 204 HE3 -1.49 0.04 -0.04 -0.04 2.99 1.46 3h6sB1 ASP 205 H 0.16 0.07 0.09 -0.55 8.40 8.17 3h6sB1 ASP 205 HA 0.07 -0.09 0.33 -0.75 4.63 4.20 3h6sB1 ASP 205 HB2 -0.06 0.22 0.20 -0.04 2.71 3.03 3h6sB1 ASP 205 HB3 -0.02 0.01 0.21 -0.04 2.70 2.86 3h6sB1 LYS 206 H 0.17 -0.01 -0.33 -0.55 8.42 7.69 3h6sB1 LYS 206 HA 0.05 0.26 0.72 -0.75 4.32 4.60 3h6sB1 LYS 206 HB2 0.17 -0.06 -0.16 -0.04 1.87 1.78 3h6sB1 LYS 206 HB3 0.11 0.03 0.10 -0.04 1.79 1.99 3h6sB1 LYS 206 HG2 0.02 0.16 -0.39 -0.04 1.46 1.21 3h6sB1 LYS 206 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.30 3h6sB1 LYS 206 HD2 -0.16 -0.03 0.02 -0.04 1.69 1.47 3h6sB1 LYS 206 HD3 -0.04 0.12 0.09 -0.04 1.68 1.81 3h6sB1 LYS 206 HE2 -0.06 0.06 0.05 -0.04 2.99 3.00 3h6sB1 LYS 206 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.86 3h6sB1 ASN 207 H 0.09 0.16 -0.22 -0.55 8.53 8.01 3h6sB1 ASN 207 HA 0.10 0.05 0.25 -0.75 4.76 4.40 3h6sB1 ASN 207 HB2 0.14 0.17 -0.10 -0.04 2.88 3.04 3h6sB1 ASN 207 HB3 0.09 0.04 0.09 -0.04 2.79 2.96 3h6sB1 ASN 207 HD21 0.04 0.04 -0.03 -0.04 7.03 7.04 3h6sB1 ASN 207 HD22 0.05 0.02 -0.00 -0.04 7.74 7.77 3h6sB1 ASN 208 H 0.17 -0.09 -0.10 -0.55 8.53 7.96 3h6sB1 ASN 208 HA 0.19 -0.06 0.31 -0.75 4.76 4.44 3h6sB1 ASN 208 HB2 0.09 0.04 -0.11 -0.04 2.88 2.86 3h6sB1 ASN 208 HB3 0.08 0.27 -0.08 -0.04 2.79 3.02 3h6sB1 ASN 208 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 3h6sB1 ASN 208 HD22 0.04 0.11 0.05 -0.04 7.74 7.89 3h6sB1 HIS 209 H 0.31 -0.01 -0.27 -0.55 8.41 7.90 3h6sB1 HIS 209 HA 0.04 0.11 0.33 -0.75 4.63 4.36 3h6sB1 HIS 209 HB2 0.22 0.07 0.04 -0.04 3.26 3.55 3h6sB1 HIS 209 HB3 0.18 0.08 0.08 -0.04 3.20 3.50 3h6sB1 HIS 209 HD2 -0.00 0.09 0.02 -0.04 6.97 7.03 3h6sB1 HIS 209 HE1 -1.03 0.27 -0.04 -0.04 7.75 6.91 3h6sB1 CYS 210 H -0.37 0.23 0.02 -0.55 8.50 7.83 3h6sB1 CYS 210 HA -0.19 0.10 0.28 -0.75 4.58 4.01 3h6sB1 CYS 210 HB2 -0.10 0.13 -0.20 -0.04 2.97 2.76 3h6sB1 CYS 210 HB3 -0.16 -0.10 0.18 -0.04 2.97 2.85 3h6sB1 GLY 211 H -0.03 0.39 -0.43 -0.55 8.43 7.82 3h6sB1 GLY 211 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 3h6sB1 GLY 211 HA3 -0.03 0.09 0.49 -0.51 4.01 4.05 3h6sB1 ILE 212 H -0.03 0.46 -0.34 -0.55 8.25 7.79 3h6sB1 ILE 212 HA -0.15 0.19 0.38 -0.75 4.18 3.84 3h6sB1 ILE 212 HB -0.11 0.07 -0.01 -0.04 1.89 1.80 3h6sB1 ILE 212 HG12 -1.21 -0.05 -0.13 -0.04 1.49 0.07 3h6sB1 ILE 212 HG13 -0.47 0.01 -0.04 -0.04 1.21 0.67 3h6sB1 ILE 212 HG23 0.01 0.02 -0.06 -0.04 0.93 0.87 3h6sB1 ILE 212 HD13 -0.18 0.00 -0.13 -0.04 0.88 0.53 3h6sB1 ALA 213 H -0.05 0.04 -0.37 -0.55 8.40 7.47 3h6sB1 ALA 213 HA -0.15 0.22 0.46 -0.75 4.34 4.11 3h6sB1 ALA 213 HB3 -0.00 0.01 -0.27 -0.04 1.41 1.11 3h6sB1 THR 214 H -0.05 0.66 -0.32 -0.55 8.28 8.02 3h6sB1 THR 214 HA -0.00 -0.17 1.01 -0.75 4.39 4.47 3h6sB1 THR 214 HB 0.00 -0.06 0.16 -0.04 4.32 4.38 3h6sB1 THR 214 HG23 -0.01 0.24 0.21 -0.04 1.22 1.62 3h6sB1 ALA 215 H -0.03 0.21 -0.16 -0.55 8.40 7.87 3h6sB1 ALA 215 HA 0.00 0.23 0.74 -0.75 4.34 4.56 3h6sB1 ALA 215 HB3 0.02 0.00 0.04 -0.04 1.41 1.42 3h6sB1 ALA 216 H -0.01 0.18 -0.16 -0.55 8.40 7.87 3h6sB1 ALA 216 HA -0.01 0.22 0.83 -0.75 4.34 4.63 3h6sB1 ALA 216 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 3h6sB1 SER 217 H 0.09 0.76 0.37 -0.55 8.46 9.13 3h6sB1 SER 217 HA 0.10 0.12 0.63 -0.75 4.49 4.59 3h6sB1 SER 217 HB2 0.16 0.08 0.03 -0.04 3.95 4.18 3h6sB1 SER 217 HB3 0.07 0.01 -0.30 -0.04 3.93 3.67 3h6sB1 TYR 218 H -0.12 0.50 0.31 -0.55 8.29 8.43 3h6sB1 TYR 218 HA -0.02 0.08 0.66 -0.75 4.56 4.53 3h6sB1 TYR 218 HB2 -0.09 0.18 0.12 -0.04 3.06 3.22 3h6sB1 TYR 218 HB3 0.00 0.02 -0.11 -0.04 2.98 2.86 3h6sB1 TYR 218 HD2 -0.02 0.09 -0.30 -0.04 7.15 6.87 3h6sB1 TYR 218 HE2 0.00 -0.03 -0.15 -0.04 6.85 6.63 3h6sB1 PRO 219 HA -0.38 0.16 0.96 -0.51 4.44 4.67 3h6sB1 PRO 219 HB2 -0.29 0.09 0.00 -0.04 2.28 2.04 3h6sB1 PRO 219 HB3 -1.27 -0.07 0.07 -0.04 2.02 0.70 3h6sB1 PRO 219 HG2 -0.19 0.07 0.02 -0.04 2.03 1.90 3h6sB1 PRO 219 HG3 -0.30 -0.01 -0.09 -0.04 2.03 1.59 3h6sB1 PRO 219 HD2 -0.11 0.23 0.17 -0.04 3.68 3.92 3h6sB1 PRO 219 HD3 -0.71 0.04 0.08 -0.04 3.65 3.01 3h6sB1 ASN 220 H -0.07 0.79 0.31 -0.55 8.53 9.02 3h6sB1 ASN 220 HA 0.03 0.15 0.70 -0.75 4.76 4.89 3h6sB1 ASN 220 HB2 -0.04 -0.10 -0.08 -0.04 2.88 2.62 3h6sB1 ASN 220 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.74 3h6sB1 ASN 220 HD21 -0.16 0.08 -0.38 -0.04 7.03 6.53 3h6sB1 ASN 220 HD22 -0.11 0.00 -0.27 -0.04 7.74 7.32 3h6sB1 VAL 221 H -0.01 0.26 0.01 -0.55 8.24 7.96 3h6sB1 VAL 221 HA -0.02 0.23 0.90 -0.75 4.13 4.49 3h6sB1 VAL 221 HB -0.02 0.02 0.04 -0.04 2.12 2.12 3h6sB1 VAL 221 HG13 -0.03 0.09 -0.01 -0.04 0.97 0.99 3h6sB1 VAL 221 HG23 -0.02 0.05 0.00 -0.04 0.95 0.93