============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 7 1.040 48.797 25.403 16.599 -99.200 -91.000 TRP6 7 1.020 50.169 23.496 16.341 -99.200 -91.000 TYR 8 0.840 54.040 21.015 20.831 -99.200 -91.000 PHE 9 1.000 48.289 24.800 25.460 -99.200 -91.000 PHE 31 1.000 43.230 23.551 18.032 -99.200 -91.000 TYR 43 0.840 53.952 15.084 18.031 -99.200 -91.000 PHE 50 1.000 26.653 21.277 26.025 -99.200 -91.000 HIS 60 0.900 42.403 13.531 25.719 -99.200 -91.000 TYR 61 0.840 39.431 13.062 17.972 -99.200 -91.000 PHE 71 1.000 53.536 15.174 12.119 -99.200 -91.000 TYR 72 0.840 48.716 7.455 10.668 -99.200 -91.000 PHE 79 1.000 46.371 16.605 7.601 -99.200 -91.000 TYR 88 0.840 41.626 18.114 5.930 -99.200 -91.000 TYR 89 0.840 41.706 16.446 10.855 -99.200 -91.000 HIS 92 0.900 37.201 20.862 4.963 -99.200 -91.000 HIS 98 0.900 32.605 22.236 16.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a08A1 SER 145 HA -0.06 -0.01 0.22 -0.75 4.49 3.89 1a08A1 SER 145 HB2 -0.05 0.10 0.06 -0.04 3.95 4.03 1a08A1 SER 145 HB3 -0.07 -0.04 0.04 -0.04 3.93 3.82 1a08A1 ILE 146 H -0.15 0.16 0.12 -0.55 8.25 7.83 1a08A1 ILE 146 HA -0.38 0.07 0.50 -0.75 4.18 3.62 1a08A1 ILE 146 HB -0.27 0.01 0.14 -0.04 1.89 1.73 1a08A1 ILE 146 HG12 -0.75 0.01 -0.01 -0.04 1.49 0.70 1a08A1 ILE 146 HG13 -1.39 0.04 -0.01 -0.04 1.21 -0.19 1a08A1 ILE 146 HG23 -0.39 0.01 -0.02 -0.04 0.93 0.49 1a08A1 ILE 146 HD13 -0.24 -0.01 0.04 -0.04 0.88 0.63 1a08A1 GLN 147 H -0.13 0.02 -0.31 -0.55 8.47 7.51 1a08A1 GLN 147 HE21 0.11 0.01 -0.01 -0.04 6.97 7.04 1a08A1 GLN 147 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1a08A1 GLN 147 HA 0.09 0.03 0.05 -0.75 4.36 3.77 1a08A1 GLN 147 HB2 -0.04 0.00 -0.01 -0.04 2.15 2.07 1a08A1 GLN 147 HB3 -0.00 0.07 -0.04 -0.04 2.02 2.01 1a08A1 GLN 147 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 1a08A1 GLN 147 HG3 0.01 0.05 0.01 -0.04 2.39 2.41 1a08A1 ALA 148 H -0.12 0.12 -0.43 -0.55 8.40 7.43 1a08A1 ALA 148 HA -0.11 0.15 0.52 -0.75 4.34 4.15 1a08A1 ALA 148 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 1a08A1 GLU 149 H -0.28 0.45 -0.31 -0.55 8.60 7.90 1a08A1 GLU 149 HA -0.40 0.01 0.45 -0.75 4.29 3.60 1a08A1 GLU 149 HB2 -0.93 0.08 0.16 -0.04 2.09 1.36 1a08A1 GLU 149 HB3 -1.78 -0.16 0.02 -0.04 1.99 0.03 1a08A1 GLU 149 HG2 -0.46 0.14 0.20 -0.04 2.34 2.18 1a08A1 GLU 149 HG3 -0.89 -0.14 0.09 -0.04 2.34 1.35 1a08A1 GLU 150 H -0.35 0.11 0.26 -0.55 8.60 8.08 1a08A1 GLU 150 HA -0.16 0.14 0.28 -0.75 4.29 3.79 1a08A1 GLU 150 HB2 -0.07 0.04 0.17 -0.04 2.09 2.19 1a08A1 GLU 150 HB3 -0.03 -0.09 0.15 -0.04 1.99 1.98 1a08A1 GLU 150 HG2 0.06 0.09 -0.13 -0.04 2.34 2.31 1a08A1 GLU 150 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1a08A1 TRP 151 H -0.52 -0.05 -0.19 -0.55 7.97 6.66 1a08A1 TRP 151 HE1 0.05 0.01 -0.02 -0.04 10.20 10.20 1a08A1 TRP 151 HA 0.12 0.31 0.84 -0.75 4.62 5.13 1a08A1 TRP 151 HB2 0.10 -0.05 0.09 -0.04 3.23 3.33 1a08A1 TRP 151 HB3 -0.01 0.06 0.06 -0.04 3.23 3.30 1a08A1 TRP 151 HD1 0.12 0.05 -0.02 -0.04 7.22 7.34 1a08A1 TRP 151 HE3 0.26 -0.02 -0.50 -0.04 7.59 7.29 1a08A1 TRP 151 HZ2 -0.05 -0.07 -0.11 -0.04 7.44 7.17 1a08A1 TRP 151 HZ3 0.06 -0.03 -0.09 -0.04 7.13 7.03 1a08A1 TRP 151 HH2 -0.18 -0.17 -0.15 -0.04 7.19 6.65 1a08A1 TYR 152 H -0.20 0.31 -0.36 -0.55 8.29 7.49 1a08A1 TYR 152 HA 0.37 0.11 0.86 -0.75 4.56 5.15 1a08A1 TYR 152 HB2 -0.64 -0.16 0.05 -0.04 3.06 2.27 1a08A1 TYR 152 HB3 -0.33 0.32 0.16 -0.04 2.98 3.09 1a08A1 TYR 152 HD2 0.11 0.09 -0.13 -0.04 7.15 7.18 1a08A1 TYR 152 HE2 0.16 0.00 -0.16 -0.04 6.85 6.81 1a08A1 PHE 153 H -0.04 0.74 0.41 -0.55 8.34 8.90 1a08A1 PHE 153 HA -0.17 0.22 0.70 -0.75 4.62 4.61 1a08A1 PHE 153 HB2 -0.08 0.07 0.07 -0.04 3.15 3.17 1a08A1 PHE 153 HB3 -0.09 -0.10 0.09 -0.04 3.06 2.92 1a08A1 PHE 153 HD2 -0.02 -0.03 -0.25 -0.04 7.28 6.94 1a08A1 PHE 153 HE2 -0.04 0.08 -0.03 -0.04 7.38 7.35 1a08A1 PHE 153 HZ -0.05 0.06 -0.27 -0.04 7.32 7.02 1a08A1 GLY 154 H -1.30 0.11 -0.07 -0.55 8.43 6.62 1a08A1 GLY 154 HA2 -0.38 0.00 0.33 -0.51 4.01 3.45 1a08A1 GLY 154 HA3 -0.15 0.03 0.36 -0.51 4.01 3.74 1a08A1 LYS 155 H -0.03 0.15 0.21 -0.55 8.42 8.20 1a08A1 LYS 155 HA 0.01 0.18 0.58 -0.75 4.32 4.33 1a08A1 LYS 155 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 1a08A1 LYS 155 HB3 0.01 0.01 0.16 -0.04 1.79 1.92 1a08A1 LYS 155 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 1a08A1 LYS 155 HG3 0.04 -0.08 -0.06 -0.04 1.46 1.32 1a08A1 LYS 155 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1a08A1 LYS 155 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1a08A1 LYS 155 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1a08A1 LYS 155 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1a08A1 ILE 156 H 0.01 0.36 -0.20 -0.55 8.25 7.86 1a08A1 ILE 156 HA 0.02 -0.01 0.45 -0.75 4.18 3.88 1a08A1 ILE 156 HB 0.04 -0.10 0.00 -0.04 1.89 1.79 1a08A1 ILE 156 HG12 0.09 0.12 -0.07 -0.04 1.49 1.58 1a08A1 ILE 156 HG13 0.03 -0.02 -0.20 -0.04 1.21 0.99 1a08A1 ILE 156 HG23 0.08 0.06 0.05 -0.04 0.93 1.08 1a08A1 ILE 156 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 1a08A1 THR 157 H 0.01 0.04 0.15 -0.55 8.28 7.94 1a08A1 THR 157 HA -0.00 0.25 0.50 -0.75 4.39 4.38 1a08A1 THR 157 HB -0.01 -0.10 0.16 -0.04 4.32 4.33 1a08A1 THR 157 HG23 -0.00 0.06 0.06 -0.04 1.22 1.30 1a08A1 ARG 158 H -0.02 0.17 0.16 -0.55 8.46 8.22 1a08A1 ARG 158 HA -0.03 0.15 0.34 -0.75 4.34 4.04 1a08A1 ARG 158 HB2 -0.11 0.01 0.12 -0.04 1.90 1.88 1a08A1 ARG 158 HB3 -0.07 -0.02 0.15 -0.04 1.80 1.81 1a08A1 ARG 158 HG2 -0.13 0.02 -0.19 -0.04 1.67 1.32 1a08A1 ARG 158 HG3 -0.47 0.02 0.00 -0.04 1.67 1.18 1a08A1 ARG 158 HD2 -0.12 -0.01 0.00 -0.04 3.22 3.05 1a08A1 ARG 158 HD3 -0.14 0.04 -0.04 -0.04 3.22 3.04 1a08A1 ARG 159 H -0.01 0.06 -0.09 -0.55 8.46 7.86 1a08A1 ARG 159 HA 0.01 0.13 0.28 -0.75 4.34 4.00 1a08A1 ARG 159 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 1a08A1 ARG 159 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 1a08A1 ARG 159 HG2 0.00 0.02 -0.16 -0.04 1.67 1.49 1a08A1 ARG 159 HG3 0.00 0.04 -0.00 -0.04 1.67 1.67 1a08A1 ARG 159 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1a08A1 ARG 159 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1a08A1 GLU 160 H 0.01 -0.03 -0.31 -0.55 8.60 7.72 1a08A1 GLU 160 HA 0.01 0.11 0.49 -0.75 4.29 4.14 1a08A1 GLU 160 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 1a08A1 GLU 160 HB3 0.02 0.08 0.03 -0.04 1.99 2.07 1a08A1 GLU 160 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1a08A1 GLU 160 HG3 0.02 0.08 -0.20 -0.04 2.34 2.20 1a08A1 SER 161 H 0.02 0.48 -0.35 -0.55 8.46 8.07 1a08A1 SER 161 HA -0.07 0.08 0.35 -0.75 4.49 4.09 1a08A1 SER 161 HB2 -0.02 -0.02 -0.04 -0.04 3.95 3.82 1a08A1 SER 161 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 1a08A1 GLU 162 H 0.05 0.37 -0.21 -0.55 8.60 8.26 1a08A1 GLU 162 HA -0.00 0.02 0.11 -0.75 4.29 3.66 1a08A1 GLU 162 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1a08A1 GLU 162 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 1a08A1 GLU 162 HG2 0.11 -0.04 -0.06 -0.04 2.34 2.31 1a08A1 GLU 162 HG3 0.21 0.13 0.01 -0.04 2.34 2.65 1a08A1 ARG 163 H -0.00 0.33 -0.35 -0.55 8.46 7.89 1a08A1 ARG 163 HA -0.01 0.02 0.30 -0.75 4.34 3.89 1a08A1 ARG 163 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 1a08A1 ARG 163 HB3 -0.00 0.13 0.07 -0.04 1.80 1.96 1a08A1 ARG 163 HG2 -0.00 0.04 -0.22 -0.04 1.67 1.45 1a08A1 ARG 163 HG3 -0.01 0.01 0.06 -0.04 1.67 1.70 1a08A1 ARG 163 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1a08A1 ARG 163 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1a08A1 LEU 164 H -0.04 0.39 -0.29 -0.55 8.37 7.89 1a08A1 LEU 164 HA -0.03 0.04 0.50 -0.75 4.35 4.10 1a08A1 LEU 164 HB2 -0.13 0.10 0.15 -0.04 1.64 1.72 1a08A1 LEU 164 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.41 1a08A1 LEU 164 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1a08A1 LEU 164 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 1a08A1 LEU 164 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1a08A1 LEU 165 H -0.07 0.47 -0.19 -0.55 8.37 8.03 1a08A1 LEU 165 HA -0.07 0.11 0.46 -0.75 4.35 4.09 1a08A1 LEU 165 HB2 -0.07 0.00 -0.07 -0.04 1.64 1.47 1a08A1 LEU 165 HB3 -0.06 -0.07 -0.07 -0.04 1.64 1.41 1a08A1 LEU 165 HG -0.16 0.04 -0.12 -0.04 1.64 1.36 1a08A1 LEU 165 HD13 -0.10 -0.04 -0.32 -0.04 0.93 0.43 1a08A1 LEU 165 HD23 -0.14 0.02 -0.25 -0.04 0.89 0.47 1a08A1 LEU 166 H -0.03 0.54 -0.24 -0.55 8.37 8.10 1a08A1 LEU 166 HA -0.02 0.02 0.40 -0.75 4.35 4.00 1a08A1 LEU 166 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1a08A1 LEU 166 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 1a08A1 LEU 166 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 1a08A1 LEU 166 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.76 1a08A1 LEU 166 HD23 0.00 -0.01 -0.31 -0.04 0.89 0.53 1a08A1 ASN 167 H -0.03 0.49 0.25 -0.55 8.53 8.70 1a08A1 ASN 167 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 1a08A1 ASN 167 HD22 -0.02 0.16 0.06 -0.04 7.74 7.90 1a08A1 ASN 167 HA -0.03 0.06 0.78 -0.75 4.76 4.82 1a08A1 ASN 167 HB2 -0.03 0.23 -0.45 -0.04 2.88 2.60 1a08A1 ASN 167 HB3 -0.03 0.02 -0.08 -0.04 2.79 2.66 1a08A1 ALA 168 H -0.04 0.17 0.14 -0.55 8.40 8.12 1a08A1 ALA 168 HA -0.08 0.09 0.36 -0.75 4.34 3.96 1a08A1 ALA 168 HB3 -0.05 0.00 0.10 -0.04 1.41 1.43 1a08A1 GLU 169 H -0.03 0.02 -0.36 -0.55 8.60 7.68 1a08A1 GLU 169 HA -0.03 0.05 0.27 -0.75 4.29 3.83 1a08A1 ASN 170 H -0.04 0.43 -0.48 -0.55 8.53 7.90 1a08A1 ASN 170 HD21 -0.05 0.04 0.02 -0.04 7.03 7.00 1a08A1 ASN 170 HD22 -0.04 0.28 0.15 -0.04 7.74 8.09 1a08A1 ASN 170 HA -0.02 0.13 0.72 -0.75 4.76 4.84 1a08A1 ASN 170 HB2 -0.03 0.13 0.23 -0.04 2.88 3.16 1a08A1 ASN 170 HB3 -0.03 -0.00 0.06 -0.04 2.79 2.78 1a08A1 PRO 171 HA -0.03 0.03 0.44 -0.51 4.44 4.37 1a08A1 PRO 171 HB2 -0.01 -0.03 -0.12 -0.04 2.28 2.09 1a08A1 PRO 171 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1a08A1 PRO 171 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1a08A1 PRO 171 HG3 -0.01 0.03 0.04 -0.04 2.03 2.06 1a08A1 PRO 171 HD2 -0.01 0.04 0.21 -0.04 3.68 3.89 1a08A1 PRO 171 HD3 -0.01 0.41 0.29 -0.04 3.65 4.30 1a08A1 ARG 172 H -0.10 0.07 0.12 -0.55 8.46 7.99 1a08A1 ARG 172 HA -0.07 0.11 0.40 -0.75 4.34 4.03 1a08A1 GLY 173 H -0.04 0.66 0.30 -0.55 8.43 8.81 1a08A1 GLY 173 HA2 0.09 0.01 0.29 -0.51 4.01 3.90 1a08A1 GLY 173 HA3 0.07 0.22 0.76 -0.51 4.01 4.55 1a08A1 THR 174 H 0.01 0.28 -0.02 -0.55 8.28 8.00 1a08A1 THR 174 HA 0.07 0.28 0.68 -0.75 4.39 4.67 1a08A1 THR 174 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1a08A1 THR 174 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.96 1a08A1 PHE 175 H -0.26 0.40 0.29 -0.55 8.34 8.21 1a08A1 PHE 175 HA -0.05 0.33 1.15 -0.75 4.62 5.29 1a08A1 PHE 175 HB2 -0.04 -0.02 -0.02 -0.04 3.15 3.03 1a08A1 PHE 175 HB3 -0.03 -0.01 -0.43 -0.04 3.06 2.56 1a08A1 PHE 175 HD2 -0.03 0.12 -0.15 -0.04 7.28 7.18 1a08A1 PHE 175 HE2 -0.15 -0.04 -0.28 -0.04 7.38 6.86 1a08A1 PHE 175 HZ -0.15 -0.06 -0.12 -0.04 7.32 6.95 1a08A1 LEU 176 H 0.09 0.47 0.41 -0.55 8.37 8.80 1a08A1 LEU 176 HA -0.07 0.18 0.69 -0.75 4.35 4.40 1a08A1 LEU 176 HB2 -0.36 0.07 0.15 -0.04 1.64 1.46 1a08A1 LEU 176 HB3 -0.58 0.09 -0.07 -0.04 1.64 1.04 1a08A1 LEU 176 HG -0.21 -0.01 -0.06 -0.04 1.64 1.33 1a08A1 LEU 176 HD13 -0.05 -0.03 -0.28 -0.04 0.93 0.54 1a08A1 LEU 176 HD23 -0.72 -0.00 -0.08 -0.04 0.89 0.05 1a08A1 VAL 177 H 0.46 0.73 0.43 -0.55 8.24 9.31 1a08A1 VAL 177 HA 0.25 0.36 1.02 -0.75 4.13 5.00 1a08A1 VAL 177 HB 0.84 -0.06 0.11 -0.04 2.12 2.98 1a08A1 VAL 177 HG13 0.32 -0.03 -0.03 -0.04 0.97 1.19 1a08A1 VAL 177 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.87 1a08A1 ARG 178 H 0.24 0.61 0.35 -0.55 8.46 9.10 1a08A1 ARG 178 HA -0.07 -0.00 0.58 -0.75 4.34 4.09 1a08A1 ARG 178 HB2 0.03 0.24 0.10 -0.04 1.90 2.24 1a08A1 ARG 178 HB3 0.06 -0.05 -0.12 -0.04 1.80 1.66 1a08A1 ARG 178 HG2 0.11 -0.05 -0.16 -0.04 1.67 1.54 1a08A1 ARG 178 HG3 0.10 0.00 -0.21 -0.04 1.67 1.52 1a08A1 ARG 178 HD2 0.04 0.24 -0.19 -0.04 3.22 3.27 1a08A1 ARG 178 HD3 0.04 -0.04 -0.20 -0.04 3.22 2.98 1a08A1 GLU 179 H 0.06 0.62 0.21 -0.55 8.60 8.95 1a08A1 GLU 179 HA 0.02 0.09 0.82 -0.75 4.29 4.46 1a08A1 GLU 179 HB2 0.04 0.02 -0.03 -0.04 2.09 2.07 1a08A1 GLU 179 HB3 -0.03 0.13 -0.03 -0.04 1.99 2.02 1a08A1 GLU 179 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1a08A1 GLU 179 HG3 0.29 -0.09 -0.01 -0.04 2.34 2.49 1a08A1 SER 180 H -0.11 0.66 0.27 -0.55 8.46 8.74 1a08A1 SER 180 HA 0.01 0.02 0.47 -0.75 4.49 4.23 1a08A1 SER 180 HB2 -0.02 0.04 -0.22 -0.04 3.95 3.71 1a08A1 SER 180 HB3 -0.06 0.32 0.16 -0.04 3.93 4.30 1a08A1 GLU 181 H -0.02 0.12 0.10 -0.55 8.60 8.27 1a08A1 GLU 181 HA -0.01 0.19 0.36 -0.75 4.29 4.07 1a08A1 GLU 181 HB2 -0.03 -0.08 0.01 -0.04 2.09 1.96 1a08A1 GLU 181 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 1a08A1 GLU 181 HG2 -0.01 0.18 -0.01 -0.04 2.34 2.46 1a08A1 GLU 181 HG3 -0.02 0.02 0.08 -0.04 2.34 2.39 1a08A1 THR 182 H -0.02 -0.03 -0.12 -0.55 8.28 7.55 1a08A1 THR 182 HA -0.02 0.15 0.64 -0.75 4.39 4.41 1a08A1 THR 182 HB -0.03 -0.07 0.09 -0.04 4.32 4.27 1a08A1 THR 182 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 1a08A1 THR 183 H -0.02 -0.02 -0.20 -0.55 8.28 7.49 1a08A1 THR 183 HA -0.01 0.16 0.66 -0.75 4.39 4.44 1a08A1 THR 183 HB -0.02 -0.06 0.11 -0.04 4.32 4.30 1a08A1 THR 183 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1a08A1 LYS 184 H -0.02 0.19 0.07 -0.55 8.42 8.11 1a08A1 LYS 184 HA -0.04 0.11 0.53 -0.75 4.32 4.17 1a08A1 GLY 185 H -0.06 0.14 0.19 -0.55 8.43 8.15 1a08A1 GLY 185 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 1a08A1 GLY 185 HA3 -0.02 0.13 0.68 -0.51 4.01 4.30 1a08A1 ALA 186 H -0.11 0.38 -0.22 -0.55 8.40 7.90 1a08A1 ALA 186 HA -0.05 0.26 1.23 -0.75 4.34 5.03 1a08A1 ALA 186 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1a08A1 TYR 187 H 0.15 0.62 0.38 -0.55 8.29 8.89 1a08A1 TYR 187 HA 0.12 0.17 1.12 -0.75 4.56 5.22 1a08A1 TYR 187 HB2 0.12 -0.04 0.02 -0.04 3.06 3.12 1a08A1 TYR 187 HB3 0.15 -0.03 0.14 -0.04 2.98 3.20 1a08A1 TYR 187 HD2 0.29 0.08 -0.18 -0.04 7.15 7.31 1a08A1 TYR 187 HE2 0.32 0.01 -0.10 -0.04 6.85 7.03 1a08A1 CYS 188 H 0.32 0.48 0.27 -0.55 8.50 9.02 1a08A1 CYS 188 HA 0.16 0.22 0.88 -0.75 4.58 5.08 1a08A1 CYS 188 HB2 0.10 -0.01 -0.52 -0.04 2.97 2.50 1a08A1 CYS 188 HB3 0.14 0.03 -0.18 -0.04 2.97 2.92 1a08A1 LEU 189 H 0.16 0.62 0.27 -0.55 8.37 8.87 1a08A1 LEU 189 HA 0.14 0.27 0.97 -0.75 4.35 4.98 1a08A1 LEU 189 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1a08A1 LEU 189 HB3 0.10 -0.03 0.24 -0.04 1.64 1.91 1a08A1 LEU 189 HG -0.03 -0.00 -0.19 -0.04 1.64 1.37 1a08A1 LEU 189 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1a08A1 LEU 189 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 1a08A1 SER 190 H 0.12 0.60 0.24 -0.55 8.46 8.87 1a08A1 SER 190 HA -0.09 0.21 0.91 -0.75 4.49 4.77 1a08A1 SER 190 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 1a08A1 SER 190 HB3 -0.11 0.02 -0.08 -0.04 3.93 3.72 1a08A1 VAL 191 H -0.04 0.53 0.31 -0.55 8.24 8.49 1a08A1 VAL 191 HA 0.09 0.34 1.04 -0.75 4.13 4.85 1a08A1 VAL 191 HB 0.14 -0.11 0.03 -0.04 2.12 2.14 1a08A1 VAL 191 HG13 0.09 0.08 -0.10 -0.04 0.97 1.00 1a08A1 VAL 191 HG23 0.09 0.01 -0.22 -0.04 0.95 0.79 1a08A1 SER 192 H 0.02 0.71 0.35 -0.55 8.46 9.00 1a08A1 SER 192 HA -0.02 0.10 0.70 -0.75 4.49 4.52 1a08A1 SER 192 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1a08A1 SER 192 HB3 -0.03 0.04 0.12 -0.04 3.93 4.03 1a08A1 ASP 193 H 0.02 0.69 0.46 -0.55 8.40 9.03 1a08A1 ASP 193 HA 0.03 0.11 0.85 -0.75 4.63 4.87 1a08A1 ASP 193 HB2 0.04 0.01 -0.28 -0.04 2.71 2.44 1a08A1 ASP 193 HB3 0.03 -0.03 -0.10 -0.04 2.70 2.57 1a08A1 PHE 194 H 0.05 0.24 0.15 -0.55 8.34 8.23 1a08A1 PHE 194 HA -0.01 0.37 0.54 -0.75 4.62 4.76 1a08A1 PHE 194 HB2 -0.02 0.13 -0.07 -0.04 3.15 3.15 1a08A1 PHE 194 HB3 -0.03 -0.05 -0.10 -0.04 3.06 2.83 1a08A1 PHE 194 HD2 -0.01 0.02 -0.25 -0.04 7.28 7.00 1a08A1 PHE 194 HE2 -0.00 0.02 -0.14 -0.04 7.38 7.21 1a08A1 PHE 194 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.19 1a08A1 ASP 195 H -0.08 0.69 0.23 -0.55 8.40 8.68 1a08A1 ASP 195 HA -0.53 0.19 0.75 -0.75 4.63 4.28 1a08A1 ASP 195 HB2 -0.15 0.03 0.16 -0.04 2.71 2.70 1a08A1 ASP 195 HB3 -0.13 0.09 -0.03 -0.04 2.70 2.59 1a08A1 ASN 196 H -0.41 0.21 0.11 -0.55 8.53 7.90 1a08A1 ASN 196 HA 0.19 0.11 0.43 -0.75 4.76 4.73 1a08A1 ALA 197 H -0.05 -0.03 -0.47 -0.55 8.40 7.30 1a08A1 ALA 197 HA 0.02 0.19 0.67 -0.75 4.34 4.47 1a08A1 ALA 197 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.36 1a08A1 LYS 198 H 0.01 0.06 0.02 -0.55 8.42 7.96 1a08A1 LYS 198 HA 0.03 0.22 0.88 -0.75 4.32 4.70 1a08A1 GLY 199 H 0.15 0.27 0.04 -0.55 8.43 8.34 1a08A1 GLY 199 HA2 0.44 0.01 0.25 -0.51 4.01 4.21 1a08A1 GLY 199 HA3 0.13 0.10 0.62 -0.51 4.01 4.36 1a08A1 LEU 200 H 0.07 0.12 0.15 -0.55 8.37 8.16 1a08A1 LEU 200 HA 0.17 0.24 0.61 -0.75 4.35 4.61 1a08A1 LEU 200 HB2 0.01 -0.04 0.09 -0.04 1.64 1.65 1a08A1 LEU 200 HB3 0.01 0.09 0.03 -0.04 1.64 1.73 1a08A1 LEU 200 HG -0.09 -0.10 0.03 -0.04 1.64 1.45 1a08A1 LEU 200 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.63 1a08A1 LEU 200 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.78 1a08A1 ASN 201 H 0.07 0.45 0.18 -0.55 8.53 8.68 1a08A1 ASN 201 HD21 0.02 -0.09 -0.25 -0.04 7.03 6.66 1a08A1 ASN 201 HD22 0.06 0.25 -0.24 -0.04 7.74 7.76 1a08A1 ASN 201 HA 0.02 0.14 0.61 -0.75 4.76 4.78 1a08A1 ASN 201 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 1a08A1 ASN 201 HB3 0.04 0.08 -0.29 -0.04 2.79 2.57 1a08A1 VAL 202 H -0.00 0.18 0.15 -0.55 8.24 8.02 1a08A1 VAL 202 HA -0.06 0.31 1.00 -0.75 4.13 4.62 1a08A1 VAL 202 HB -0.06 -0.07 0.01 -0.04 2.12 1.95 1a08A1 VAL 202 HG13 -0.32 0.02 -0.22 -0.04 0.97 0.41 1a08A1 VAL 202 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 1a08A1 LYS 203 H -0.11 0.66 0.29 -0.55 8.42 8.71 1a08A1 LYS 203 HA -0.11 0.14 0.84 -0.75 4.32 4.43 1a08A1 LYS 203 HB2 0.05 -0.00 0.08 -0.04 1.87 1.95 1a08A1 LYS 203 HB3 -0.34 0.02 0.02 -0.04 1.79 1.45 1a08A1 LYS 203 HG2 0.02 0.01 -0.16 -0.04 1.46 1.30 1a08A1 LYS 203 HG3 0.09 -0.05 -0.02 -0.04 1.46 1.44 1a08A1 LYS 203 HD2 -0.07 0.01 0.01 -0.04 1.69 1.60 1a08A1 LYS 203 HD3 -0.04 0.08 -0.11 -0.04 1.68 1.57 1a08A1 LYS 203 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1a08A1 LYS 203 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1a08A1 HIS 204 H -0.14 0.20 0.16 -0.55 8.41 8.08 1a08A1 HIS 204 HA -0.02 0.30 1.06 -0.75 4.63 5.21 1a08A1 HIS 204 HB2 -0.09 -0.02 0.07 -0.04 3.26 3.18 1a08A1 HIS 204 HB3 -0.03 -0.01 -0.07 -0.04 3.20 3.04 1a08A1 HIS 204 HD2 -0.06 0.03 -0.15 -0.04 6.97 6.75 1a08A1 HIS 204 HE1 -0.02 0.04 -0.08 -0.04 7.75 7.65 1a08A1 TYR 205 H 0.19 0.58 0.25 -0.55 8.29 8.77 1a08A1 TYR 205 HA 0.03 0.13 0.92 -0.75 4.56 4.89 1a08A1 TYR 205 HB2 -0.04 -0.03 0.22 -0.04 3.06 3.17 1a08A1 TYR 205 HB3 -0.04 0.05 0.06 -0.04 2.98 3.01 1a08A1 TYR 205 HD2 -0.04 0.11 -0.05 -0.04 7.15 7.13 1a08A1 TYR 205 HE2 -0.03 0.05 -0.07 -0.04 6.85 6.75 1a08A1 LYS 206 H 0.08 0.13 0.13 -0.55 8.42 8.20 1a08A1 LYS 206 HA 0.09 0.15 0.68 -0.75 4.32 4.48 1a08A1 LYS 206 HB2 0.04 -0.04 0.14 -0.04 1.87 1.96 1a08A1 LYS 206 HB3 0.04 0.01 0.13 -0.04 1.79 1.94 1a08A1 LYS 206 HG2 0.02 0.05 -0.12 -0.04 1.46 1.36 1a08A1 LYS 206 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1a08A1 LYS 206 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1a08A1 LYS 206 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1a08A1 LYS 206 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1a08A1 LYS 206 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 1a08A1 ILE 207 H 0.13 0.66 0.22 -0.55 8.25 8.71 1a08A1 ILE 207 HA 0.06 0.31 0.94 -0.75 4.18 4.74 1a08A1 ILE 207 HB 0.29 -0.14 -0.01 -0.04 1.89 1.99 1a08A1 ILE 207 HG12 0.08 0.09 -0.19 -0.04 1.49 1.43 1a08A1 ILE 207 HG13 0.14 -0.00 -0.24 -0.04 1.21 1.06 1a08A1 ILE 207 HG23 0.23 -0.00 -0.17 -0.04 0.93 0.95 1a08A1 ILE 207 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.69 1a08A1 ARG 208 H -0.30 0.61 0.27 -0.55 8.46 8.49 1a08A1 ARG 208 HA -0.03 0.17 1.07 -0.75 4.34 4.80 1a08A1 ARG 208 HB2 -1.31 -0.01 -0.01 -0.04 1.90 0.53 1a08A1 ARG 208 HB3 -0.20 0.05 -0.02 -0.04 1.80 1.60 1a08A1 ARG 208 HG2 -0.17 -0.05 -0.29 -0.04 1.67 1.12 1a08A1 ARG 208 HG3 -0.27 0.03 -0.07 -0.04 1.67 1.32 1a08A1 ARG 208 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1a08A1 ARG 208 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 1a08A1 LYS 209 H 0.01 0.21 0.17 -0.55 8.42 8.26 1a08A1 LYS 209 HA -0.32 0.24 0.70 -0.75 4.32 4.19 1a08A1 LYS 209 HB2 0.19 -0.00 0.10 -0.04 1.87 2.11 1a08A1 LYS 209 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 1a08A1 LYS 209 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.34 1a08A1 LYS 209 HG3 -0.11 0.18 -0.33 -0.04 1.46 1.16 1a08A1 LYS 209 HD2 -1.03 0.21 0.06 -0.04 1.69 0.89 1a08A1 LYS 209 HD3 -0.04 -0.15 -0.00 -0.04 1.68 1.44 1a08A1 LYS 209 HE2 -0.26 0.03 0.03 -0.04 2.99 2.75 1a08A1 LYS 209 HE3 -0.31 -0.01 0.08 -0.04 2.99 2.72 1a08A1 LEU 210 H -0.17 0.73 -0.01 -0.55 8.37 8.37 1a08A1 LEU 210 HA 0.08 0.10 0.58 -0.75 4.35 4.36 1a08A1 LEU 210 HB2 -0.04 -0.10 -0.04 -0.04 1.64 1.42 1a08A1 LEU 210 HB3 0.01 -0.12 -0.00 -0.04 1.64 1.49 1a08A1 LEU 210 HG 0.29 0.06 -0.27 -0.04 1.64 1.68 1a08A1 LEU 210 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 1a08A1 LEU 210 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 1a08A1 ASP 211 H 0.02 0.16 0.13 -0.55 8.40 8.16 1a08A1 ASP 211 HA -0.01 0.17 0.48 -0.75 4.63 4.51 1a08A1 ASP 211 HB2 0.00 0.04 0.05 -0.04 2.71 2.77 1a08A1 ASP 211 HB3 0.01 0.06 0.12 -0.04 2.70 2.84 1a08A1 SER 212 H -0.01 0.01 -0.18 -0.55 8.46 7.72 1a08A1 SER 212 HA -0.01 0.16 0.39 -0.75 4.49 4.27 1a08A1 SER 212 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 1a08A1 SER 212 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 1a08A1 GLY 213 H -0.06 0.29 -0.91 -0.55 8.43 7.21 1a08A1 GLY 213 HA2 -0.07 0.05 0.26 -0.51 4.01 3.74 1a08A1 GLY 213 HA3 -0.04 0.14 0.79 -0.51 4.01 4.40 1a08A1 GLY 214 H -0.07 0.00 -0.14 -0.55 8.43 7.68 1a08A1 GLY 214 HA2 -0.03 0.15 0.38 -0.51 4.01 3.99 1a08A1 GLY 214 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.76 1a08A1 PHE 215 H 0.22 0.40 0.40 -0.55 8.34 8.80 1a08A1 PHE 215 HA 0.11 0.37 0.96 -0.75 4.62 5.31 1a08A1 PHE 215 HB2 0.20 -0.07 -0.01 -0.04 3.15 3.23 1a08A1 PHE 215 HB3 0.12 -0.00 -0.06 -0.04 3.06 3.08 1a08A1 PHE 215 HD2 0.09 -0.01 -0.31 -0.04 7.28 7.01 1a08A1 PHE 215 HE2 0.10 0.03 -0.10 -0.04 7.38 7.36 1a08A1 PHE 215 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1a08A1 TYR 216 H 0.05 0.64 0.32 -0.55 8.29 8.75 1a08A1 TYR 216 HA 0.26 0.09 0.50 -0.75 4.56 4.67 1a08A1 TYR 216 HB2 0.07 0.21 0.10 -0.04 3.06 3.40 1a08A1 TYR 216 HB3 0.04 -0.01 0.05 -0.04 2.98 3.02 1a08A1 TYR 216 HD2 0.05 0.02 -0.44 -0.04 7.15 6.73 1a08A1 TYR 216 HE2 0.03 -0.00 -0.20 -0.04 6.85 6.63 1a08A1 ILE 217 H 0.36 0.13 0.20 -0.55 8.25 8.39 1a08A1 ILE 217 HA 0.13 0.29 0.87 -0.75 4.18 4.72 1a08A1 ILE 217 HB 0.13 -0.03 0.15 -0.04 1.89 2.11 1a08A1 ILE 217 HG12 0.08 0.19 -0.01 -0.04 1.49 1.71 1a08A1 ILE 217 HG13 0.15 -0.12 -0.14 -0.04 1.21 1.05 1a08A1 ILE 217 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1a08A1 ILE 217 HD13 -0.24 -0.01 -0.06 -0.04 0.88 0.53 1a08A1 THR 218 H 0.25 0.07 0.26 -0.55 8.28 8.31 1a08A1 THR 218 HA 0.16 0.25 0.88 -0.75 4.39 4.93 1a08A1 THR 218 HB 0.08 -0.05 0.19 -0.04 4.32 4.50 1a08A1 THR 218 HG23 0.13 0.04 -0.09 -0.04 1.22 1.25 1a08A1 SER 219 H 0.02 0.20 0.13 -0.55 8.46 8.27 1a08A1 SER 219 HA -0.13 0.16 0.51 -0.75 4.49 4.28 1a08A1 SER 219 HB2 -0.07 0.04 0.08 -0.04 3.95 3.96 1a08A1 SER 219 HB3 -0.08 0.01 0.06 -0.04 3.93 3.88 1a08A1 ARG 220 H 0.00 -0.07 -0.53 -0.55 8.46 7.31 1a08A1 ARG 220 HA -0.04 0.13 0.61 -0.75 4.34 4.29 1a08A1 ARG 220 HB2 0.03 -0.06 0.09 -0.04 1.90 1.91 1a08A1 ARG 220 HB3 0.01 0.03 0.06 -0.04 1.80 1.85 1a08A1 ARG 220 HG2 -0.02 0.02 0.01 -0.04 1.67 1.65 1a08A1 ARG 220 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.66 1a08A1 ARG 220 HD2 0.06 0.03 0.01 -0.04 3.22 3.27 1a08A1 ARG 220 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1a08A1 THR 221 H -0.10 0.23 0.02 -0.55 8.28 7.89 1a08A1 THR 221 HA -0.32 0.17 0.83 -0.75 4.39 4.32 1a08A1 THR 221 HB -0.63 -0.05 -0.06 -0.04 4.32 3.53 1a08A1 THR 221 HG23 -0.86 0.03 0.02 -0.04 1.22 0.38 1a08A1 GLN 222 H -0.55 0.28 0.22 -0.55 8.47 7.88 1a08A1 GLN 222 HA -0.22 0.24 0.87 -0.75 4.36 4.50 1a08A1 PHE 223 H 0.15 0.45 0.39 -0.55 8.34 8.78 1a08A1 PHE 223 HA 0.00 0.25 1.05 -0.75 4.62 5.17 1a08A1 PHE 223 HB2 0.12 0.03 -0.08 -0.04 3.15 3.18 1a08A1 PHE 223 HB3 0.02 -0.12 0.01 -0.04 3.06 2.93 1a08A1 PHE 223 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 1a08A1 PHE 223 HE2 -0.35 0.00 -0.10 -0.04 7.38 6.89 1a08A1 PHE 223 HZ -1.13 0.05 -0.11 -0.04 7.32 6.10 1a08A1 ASN 224 H 0.22 0.17 0.17 -0.55 8.53 8.55 1a08A1 ASN 224 HD21 0.04 0.05 0.01 -0.04 7.03 7.09 1a08A1 ASN 224 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 1a08A1 ASN 224 HA 0.14 0.13 0.23 -0.75 4.76 4.50 1a08A1 ASN 224 HB2 0.11 -0.03 0.04 -0.04 2.88 2.96 1a08A1 ASN 224 HB3 0.10 0.06 0.10 -0.04 2.79 3.01 1a08A1 SER 225 H 0.28 0.12 -0.13 -0.55 8.46 8.18 1a08A1 SER 225 HA 0.37 0.27 0.42 -0.75 4.49 4.79 1a08A1 SER 225 HB2 0.05 -0.11 0.15 -0.04 3.95 4.00 1a08A1 SER 225 HB3 0.13 0.32 0.04 -0.04 3.93 4.37 1a08A1 LEU 226 H -0.32 0.28 0.13 -0.55 8.37 7.91 1a08A1 LEU 226 HA -0.49 0.13 0.47 -0.75 4.35 3.71 1a08A1 LEU 226 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 1a08A1 LEU 226 HB3 -0.24 0.06 0.03 -0.04 1.64 1.46 1a08A1 LEU 226 HG -1.42 -0.01 0.01 -0.04 1.64 0.18 1a08A1 LEU 226 HD13 -0.66 0.02 -0.03 -0.04 0.93 0.22 1a08A1 LEU 226 HD23 -0.82 0.02 -0.08 -0.04 0.89 -0.03 1a08A1 GLN 227 H 0.02 0.09 -0.13 -0.55 8.47 7.90 1a08A1 GLN 227 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.84 1a08A1 GLN 227 HE22 -0.04 0.12 -0.05 -0.04 7.69 7.67 1a08A1 GLN 227 HA 0.13 0.14 0.38 -0.75 4.36 4.26 1a08A1 GLN 227 HB2 0.09 -0.04 0.02 -0.04 2.15 2.18 1a08A1 GLN 227 HB3 0.16 0.10 -0.02 -0.04 2.02 2.22 1a08A1 GLN 227 HG2 0.15 0.11 -0.01 -0.04 2.40 2.60 1a08A1 GLN 227 HG3 0.54 0.04 -0.01 -0.04 2.39 2.92 1a08A1 GLN 228 H -0.04 0.04 -0.38 -0.55 8.47 7.54 1a08A1 GLN 228 HE21 0.11 0.03 0.16 -0.04 6.97 7.23 1a08A1 GLN 228 HE22 0.30 0.10 0.05 -0.04 7.69 8.10 1a08A1 GLN 228 HA -0.03 0.15 0.43 -0.75 4.36 4.16 1a08A1 GLN 228 HB2 0.07 0.02 0.04 -0.04 2.15 2.24 1a08A1 GLN 228 HB3 0.08 -0.03 0.08 -0.04 2.02 2.11 1a08A1 GLN 228 HG2 0.23 0.05 -0.05 -0.04 2.40 2.58 1a08A1 GLN 228 HG3 0.12 0.08 0.03 -0.04 2.39 2.57 1a08A1 LEU 229 H -0.35 0.23 -0.29 -0.55 8.37 7.42 1a08A1 LEU 229 HA -1.77 0.06 0.39 -0.75 4.35 2.28 1a08A1 LEU 229 HB2 -0.52 0.01 0.04 -0.04 1.64 1.13 1a08A1 LEU 229 HB3 -0.43 0.05 0.13 -0.04 1.64 1.35 1a08A1 LEU 229 HG -0.31 -0.01 -0.07 -0.04 1.64 1.21 1a08A1 LEU 229 HD13 0.13 -0.00 -0.17 -0.04 0.93 0.84 1a08A1 LEU 229 HD23 -0.19 0.02 -0.23 -0.04 0.89 0.45 1a08A1 VAL 230 H -0.47 0.58 -0.18 -0.55 8.24 7.62 1a08A1 VAL 230 HA -0.52 0.03 0.23 -0.75 4.13 3.12 1a08A1 VAL 230 HB -0.62 0.05 0.14 -0.04 2.12 1.64 1a08A1 VAL 230 HG13 -0.81 0.00 -0.10 -0.04 0.97 0.03 1a08A1 VAL 230 HG23 -1.67 0.01 -0.04 -0.04 0.95 -0.79 1a08A1 ALA 231 H -0.24 0.28 -0.44 -0.55 8.40 7.44 1a08A1 ALA 231 HA -0.12 0.07 0.30 -0.75 4.34 3.84 1a08A1 ALA 231 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1a08A1 TYR 232 H -0.13 0.55 -0.06 -0.55 8.29 8.11 1a08A1 TYR 232 HA -0.08 0.03 0.52 -0.75 4.56 4.27 1a08A1 TYR 232 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1a08A1 TYR 232 HB3 -0.46 0.05 0.15 -0.04 2.98 2.67 1a08A1 TYR 232 HD2 -0.49 0.03 -0.15 -0.04 7.15 6.50 1a08A1 TYR 232 HE2 -0.14 0.00 -0.08 -0.04 6.85 6.59 1a08A1 TYR 233 H -0.07 0.47 -0.14 -0.55 8.29 8.00 1a08A1 TYR 233 HA -0.02 0.45 0.59 -0.75 4.56 4.82 1a08A1 TYR 233 HB2 -0.24 0.11 0.02 -0.04 3.06 2.91 1a08A1 TYR 233 HB3 -0.19 -0.04 0.01 -0.04 2.98 2.72 1a08A1 TYR 233 HD2 -0.09 0.11 -0.01 -0.04 7.15 7.13 1a08A1 TYR 233 HE2 0.15 -0.03 -0.09 -0.04 6.85 6.84 1a08A1 SER 234 H -0.16 0.31 -0.43 -0.55 8.46 7.65 1a08A1 SER 234 HA -0.14 0.14 0.78 -0.75 4.49 4.52 1a08A1 SER 234 HB2 -0.14 0.14 0.20 -0.04 3.95 4.11 1a08A1 SER 234 HB3 -0.10 -0.05 0.05 -0.04 3.93 3.79 1a08A1 LYS 235 H -0.27 0.30 -0.28 -0.55 8.42 7.61 1a08A1 LYS 235 HA -0.31 0.16 0.73 -0.75 4.32 4.15 1a08A1 LYS 235 HB2 -0.89 0.06 0.05 -0.04 1.87 1.05 1a08A1 LYS 235 HB3 -0.59 -0.09 0.09 -0.04 1.79 1.17 1a08A1 LYS 235 HG2 -0.18 -0.03 -0.05 -0.04 1.46 1.16 1a08A1 LYS 235 HG3 -0.21 0.28 0.11 -0.04 1.46 1.60 1a08A1 LYS 235 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.46 1a08A1 LYS 235 HD3 -0.08 -0.05 -0.02 -0.04 1.68 1.48 1a08A1 LYS 235 HE2 -0.22 0.08 0.04 -0.04 2.99 2.85 1a08A1 LYS 235 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1a08A1 HIS 236 H -0.33 0.41 0.08 -0.55 8.41 8.02 1a08A1 HIS 236 HA -0.13 0.14 0.73 -0.75 4.63 4.61 1a08A1 HIS 236 HB2 -0.39 -0.02 -0.02 -0.04 3.26 2.80 1a08A1 HIS 236 HB3 -0.15 -0.12 0.03 -0.04 3.20 2.92 1a08A1 HIS 236 HD2 -1.23 0.03 -0.02 -0.04 6.97 5.71 1a08A1 HIS 236 HE1 -0.12 -0.03 -0.02 -0.04 7.75 7.54 1a08A1 ALA 237 H 0.01 0.14 0.06 -0.55 8.40 8.07 1a08A1 ALA 237 HA 0.07 0.23 0.37 -0.75 4.34 4.26 1a08A1 ALA 237 HB3 -0.04 0.05 -0.18 -0.04 1.41 1.20 1a08A1 ASP 238 H 0.10 0.05 -0.13 -0.55 8.40 7.87 1a08A1 ASP 238 HA 0.10 0.01 0.25 -0.75 4.63 4.24 1a08A1 ASP 238 HB2 0.44 0.11 -0.35 -0.04 2.71 2.87 1a08A1 ASP 238 HB3 0.27 -0.04 0.16 -0.04 2.70 3.05 1a08A1 GLY 239 H 0.05 0.10 -0.27 -0.55 8.43 7.77 1a08A1 GLY 239 HA2 0.05 -0.03 0.32 -0.51 4.01 3.83 1a08A1 GLY 239 HA3 0.06 0.15 0.84 -0.51 4.01 4.55 1a08A1 LEU 240 H -0.06 0.64 -0.12 -0.55 8.37 8.29 1a08A1 LEU 240 HA -0.26 0.00 0.39 -0.75 4.35 3.73 1a08A1 LEU 240 HB2 -0.20 0.10 -0.04 -0.04 1.64 1.46 1a08A1 LEU 240 HB3 -0.45 -0.08 0.02 -0.04 1.64 1.09 1a08A1 LEU 240 HG -0.47 0.24 0.08 -0.04 1.64 1.45 1a08A1 LEU 240 HD13 -0.70 -0.01 -0.02 -0.04 0.93 0.17 1a08A1 LEU 240 HD23 -1.13 -0.04 -0.06 -0.04 0.89 -0.38 1a08A1 CYS 241 H 0.17 0.09 0.10 -0.55 8.50 8.31 1a08A1 CYS 241 HA 0.07 0.06 0.17 -0.75 4.58 4.13 1a08A1 CYS 241 HB2 0.09 -0.01 0.04 -0.04 2.97 3.05 1a08A1 CYS 241 HB3 0.16 -0.02 0.09 -0.04 2.97 3.17 1a08A1 HIS 242 H 0.04 0.29 -0.30 -0.55 8.41 7.90 1a08A1 HIS 242 HA -0.00 0.02 0.56 -0.75 4.63 4.46 1a08A1 HIS 242 HB2 0.02 -0.04 -0.29 -0.04 3.26 2.91 1a08A1 HIS 242 HB3 0.01 0.03 -0.12 -0.04 3.20 3.08 1a08A1 HIS 242 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 1a08A1 HIS 242 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1a08A1 ARG 243 H -0.52 0.05 0.04 -0.55 8.46 7.49 1a08A1 ARG 243 HA -0.08 0.11 0.40 -0.75 4.34 4.02 1a08A1 ARG 243 HB2 -0.27 -0.14 0.06 -0.04 1.90 1.50 1a08A1 ARG 243 HB3 -0.13 0.03 -0.14 -0.04 1.80 1.52 1a08A1 ARG 243 HG2 -0.12 0.31 -0.24 -0.04 1.67 1.58 1a08A1 ARG 243 HG3 -0.14 -0.20 -0.30 -0.04 1.67 0.99 1a08A1 ARG 243 HD2 -0.11 -0.00 -0.02 -0.04 3.22 3.05 1a08A1 ARG 243 HD3 -0.11 -0.14 -0.04 -0.04 3.22 2.88 1a08A1 LEU 244 H -0.10 0.52 0.16 -0.55 8.37 8.41 1a08A1 LEU 244 HA -0.03 0.06 0.44 -0.75 4.35 4.06 1a08A1 LEU 244 HB2 -0.37 -0.02 -0.01 -0.04 1.64 1.20 1a08A1 LEU 244 HB3 -0.87 -0.00 -0.06 -0.04 1.64 0.67 1a08A1 LEU 244 HG -0.28 0.06 -0.22 -0.04 1.64 1.16 1a08A1 LEU 244 HD13 -0.99 0.00 -0.11 -0.04 0.93 -0.22 1a08A1 LEU 244 HD23 -0.30 -0.00 -0.20 -0.04 0.89 0.35 1a08A1 THR 245 H 0.16 0.62 0.31 -0.55 8.28 8.82 1a08A1 THR 245 HA 0.08 0.19 0.96 -0.75 4.39 4.86 1a08A1 THR 245 HB 0.08 -0.09 -0.04 -0.04 4.32 4.22 1a08A1 THR 245 HG23 0.22 0.02 -0.13 -0.04 1.22 1.29 1a08A1 THR 246 H 0.16 0.35 0.03 -0.55 8.28 8.27 1a08A1 THR 246 HA 0.10 0.11 0.77 -0.75 4.39 4.62 1a08A1 THR 246 HB 0.04 -0.06 0.03 -0.04 4.32 4.29 1a08A1 THR 246 HG23 0.01 0.11 -0.03 -0.04 1.22 1.26 1a08A1 VAL 247 H 0.06 0.09 0.13 -0.55 8.24 7.97 1a08A1 VAL 247 HA -0.65 0.08 0.67 -0.75 4.13 3.48 1a08A1 VAL 247 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 1a08A1 VAL 247 HG13 0.06 0.09 -0.04 -0.04 0.97 1.04 1a08A1 VAL 247 HG23 0.18 -0.03 -0.02 -0.04 0.95 1.04 1a08A1 CYS 248 H -0.38 0.60 0.37 -0.55 8.50 8.54 1a08A1 CYS 248 HA -0.11 0.06 0.49 -0.75 4.58 4.27 1a08A1 CYS 248 HB2 -0.34 -0.01 -0.08 -0.04 2.97 2.50 1a08A1 CYS 248 HB3 -0.52 -0.05 0.07 -0.04 2.97 2.42 1a08A1 PRO 249 HA 0.08 0.18 0.47 -0.51 4.44 4.67 1a08A1 PRO 249 HB2 0.03 0.00 0.06 -0.04 2.28 2.33 1a08A1 PRO 249 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 1a08A1 PRO 249 HG2 0.00 0.02 0.01 -0.04 2.03 2.01 1a08A1 PRO 249 HG3 0.01 0.09 -0.05 -0.04 2.03 2.05 1a08A1 PRO 249 HD2 -0.02 0.11 0.11 -0.04 3.68 3.85 1a08A1 PRO 249 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97