============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 33 1.000 9.620 15.128 32.248 -99.200 -91.000 PHE 34 1.000 7.072 17.298 40.362 -99.200 -91.000 TRP 44 1.040 17.233 -0.694 26.454 -99.200 -91.000 TRP6 44 1.020 16.883 -2.872 27.302 -99.200 -91.000 TRP 50 1.040 3.193 0.606 29.051 -99.200 -91.000 TRP6 50 1.020 2.842 -0.221 26.865 -99.200 -91.000 PHE 55 1.000 -4.445 12.721 31.433 -99.200 -91.000 HIS 66 0.900 18.409 20.997 34.389 -99.200 -91.000 PHE 67 1.000 19.272 13.673 34.067 -99.200 -91.000 PHE 74 1.000 14.715 13.868 31.926 -99.200 -91.000 HIS 75 0.900 14.043 12.899 23.658 -99.200 -91.000 TRP 86 1.040 16.507 7.257 29.656 -99.200 -91.000 TRP6 86 1.020 15.925 9.054 31.077 -99.200 -91.000 TRP 87 1.040 14.255 7.763 22.601 -99.200 -91.000 TRP6 87 1.020 16.031 6.576 21.577 -99.200 -91.000 TYR 104 0.840 1.188 15.061 25.569 -99.200 -91.000 PHE 105 1.000 -1.592 21.910 20.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bseA1 SER 158 HA 0.00 -0.09 0.21 -0.75 4.49 3.86 2bseA1 SER 158 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2bseA1 SER 158 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2bseA1 ILE 159 H 0.00 0.10 0.09 -0.55 8.25 7.89 2bseA1 ILE 159 HA -0.00 0.14 0.86 -0.75 4.18 4.42 2bseA1 ILE 159 HB -0.00 -0.04 0.10 -0.04 1.89 1.91 2bseA1 ILE 159 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 2bseA1 ILE 159 HG13 -0.00 0.08 -0.05 -0.04 1.21 1.20 2bseA1 ILE 159 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 2bseA1 ILE 159 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 2bseA1 ASP 160 H -0.00 0.16 0.16 -0.55 8.40 8.17 2bseA1 ASP 160 HA 0.00 0.12 0.75 -0.75 4.63 4.74 2bseA1 ASP 160 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 2bseA1 ASP 160 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.73 2bseA1 VAL 161 H -0.00 0.24 0.20 -0.55 8.24 8.12 2bseA1 VAL 161 HA -0.01 0.21 0.89 -0.75 4.13 4.47 2bseA1 VAL 161 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 2bseA1 VAL 161 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.73 2bseA1 VAL 161 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2bseA1 PRO 162 HA -0.00 0.07 0.54 -0.51 4.44 4.54 2bseA1 PRO 162 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.20 2bseA1 PRO 162 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 2bseA1 PRO 162 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 2bseA1 PRO 162 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 2bseA1 PRO 162 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 2bseA1 PRO 162 HD3 -0.01 0.21 0.23 -0.04 3.65 4.04 2bseA1 VAL 163 H 0.00 0.19 0.24 -0.55 8.24 8.12 2bseA1 VAL 163 HA 0.00 0.31 1.13 -0.75 4.13 4.81 2bseA1 VAL 163 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 2bseA1 VAL 163 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 2bseA1 VAL 163 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2bseA1 GLN 164 H 0.01 0.66 0.33 -0.55 8.47 8.93 2bseA1 GLN 164 HA 0.08 0.18 0.94 -0.75 4.36 4.80 2bseA1 GLN 164 HB2 -0.11 0.03 0.05 -0.04 2.15 2.08 2bseA1 GLN 164 HB3 0.13 0.01 -0.04 -0.04 2.02 2.09 2bseA1 GLN 164 HG2 0.06 0.01 0.07 -0.04 2.40 2.50 2bseA1 GLN 164 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.17 2bseA1 GLN 164 HE21 -0.08 0.03 -0.06 -0.04 6.97 6.83 2bseA1 GLN 164 HE22 -0.06 -0.05 -0.11 -0.04 7.69 7.43 2bseA1 THR 165 H 0.22 0.25 0.20 -0.55 8.28 8.40 2bseA1 THR 165 HA 0.18 0.32 1.03 -0.75 4.39 5.17 2bseA1 THR 165 HB 0.08 -0.05 -0.05 -0.04 4.32 4.26 2bseA1 THR 165 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.02 2bseA1 LEU 166 H -0.12 0.65 0.33 -0.55 8.37 8.68 2bseA1 LEU 166 HA -0.12 0.09 0.71 -0.75 4.35 4.28 2bseA1 LEU 166 HB2 -0.67 0.06 -0.17 -0.04 1.64 0.81 2bseA1 LEU 166 HB3 -1.19 -0.01 -0.02 -0.04 1.64 0.38 2bseA1 LEU 166 HG -0.23 0.01 -0.37 -0.04 1.64 1.02 2bseA1 LEU 166 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 2bseA1 LEU 166 HD23 -0.36 -0.03 -0.09 -0.04 0.89 0.38 2bseA1 THR 167 H -0.06 0.20 0.17 -0.55 8.28 8.04 2bseA1 THR 167 HA -0.02 0.35 1.10 -0.75 4.39 5.07 2bseA1 THR 167 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 2bseA1 THR 167 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 2bseA1 VAL 168 H 0.02 0.68 0.27 -0.55 8.24 8.66 2bseA1 VAL 168 HA 0.03 0.17 0.94 -0.75 4.13 4.51 2bseA1 VAL 168 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 2bseA1 VAL 168 HG13 0.08 -0.01 -0.40 -0.04 0.97 0.60 2bseA1 VAL 168 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.63 2bseA1 GLU 169 H 0.04 0.21 0.07 -0.55 8.60 8.38 2bseA1 GLU 169 HA 0.06 0.16 0.81 -0.75 4.29 4.56 2bseA1 GLU 169 HB2 0.04 -0.02 0.24 -0.04 2.09 2.31 2bseA1 GLU 169 HB3 0.04 -0.01 0.07 -0.04 1.99 2.04 2bseA1 GLU 169 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2bseA1 GLU 169 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2bseA1 ALA 170 H 0.08 0.52 0.13 -0.55 8.40 8.59 2bseA1 ALA 170 HA 0.09 0.22 0.17 -0.75 4.34 4.06 2bseA1 ALA 170 HB3 0.10 0.01 -0.03 -0.04 1.41 1.44 2bseA1 GLY 171 H 0.04 0.07 -0.41 -0.55 8.43 7.58 2bseA1 GLY 171 HA2 0.01 0.06 0.13 -0.51 4.01 3.70 2bseA1 GLY 171 HA3 0.02 0.12 0.41 -0.51 4.01 4.05 2bseA1 ASN 172 H -0.05 0.23 0.08 -0.55 8.53 8.26 2bseA1 ASN 172 HA -0.11 0.12 0.35 -0.75 4.76 4.36 2bseA1 ASN 172 HB2 -0.24 0.09 -0.00 -0.04 2.88 2.69 2bseA1 ASN 172 HB3 -0.28 0.19 0.24 -0.04 2.79 2.90 2bseA1 ASN 172 HD21 -0.13 -0.00 0.07 -0.04 7.03 6.92 2bseA1 ASN 172 HD22 -0.20 0.26 0.01 -0.04 7.74 7.78 2bseA1 GLY 173 H -0.04 -0.04 -0.60 -0.55 8.43 7.20 2bseA1 GLY 173 HA2 -0.02 -0.07 0.27 -0.51 4.01 3.68 2bseA1 GLY 173 HA3 -0.06 0.59 0.87 -0.51 4.01 4.89 2bseA1 LEU 174 H -0.07 0.31 -0.35 -0.55 8.37 7.72 2bseA1 LEU 174 HA 0.04 0.14 0.39 -0.75 4.35 4.16 2bseA1 LEU 174 HB2 -0.09 -0.02 -0.06 -0.04 1.64 1.43 2bseA1 LEU 174 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 2bseA1 LEU 174 HG 0.21 0.05 -0.32 -0.04 1.64 1.54 2bseA1 LEU 174 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 2bseA1 LEU 174 HD23 0.20 -0.02 -0.17 -0.04 0.89 0.86 2bseA1 GLN 175 H 0.16 0.79 0.34 -0.55 8.47 9.21 2bseA1 GLN 175 HA 0.12 0.12 0.93 -0.75 4.36 4.78 2bseA1 GLN 175 HB2 0.12 0.01 -0.09 -0.04 2.15 2.15 2bseA1 GLN 175 HB3 0.26 -0.13 -0.15 -0.04 2.02 1.96 2bseA1 GLN 175 HG2 0.19 0.02 -0.33 -0.04 2.40 2.24 2bseA1 GLN 175 HG3 0.09 0.00 -0.07 -0.04 2.39 2.37 2bseA1 GLN 175 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 2bseA1 GLN 175 HE22 0.02 -0.00 -0.10 -0.04 7.69 7.56 2bseA1 LEU 176 H 0.12 0.55 0.32 -0.55 8.37 8.82 2bseA1 LEU 176 HA 0.16 0.36 1.09 -0.75 4.35 5.21 2bseA1 LEU 176 HB2 0.08 -0.10 0.09 -0.04 1.64 1.67 2bseA1 LEU 176 HB3 0.07 0.02 -0.04 -0.04 1.64 1.65 2bseA1 LEU 176 HG 0.16 0.01 -0.13 -0.04 1.64 1.64 2bseA1 LEU 176 HD13 0.15 -0.00 -0.13 -0.04 0.93 0.91 2bseA1 LEU 176 HD23 0.41 0.02 -0.34 -0.04 0.89 0.94 2bseA1 GLN 177 H 0.09 0.75 0.32 -0.55 8.47 9.08 2bseA1 GLN 177 HA 0.03 0.21 1.12 -0.75 4.36 4.96 2bseA1 GLN 177 HB2 0.26 -0.01 0.01 -0.04 2.15 2.37 2bseA1 GLN 177 HB3 0.16 -0.03 0.19 -0.04 2.02 2.29 2bseA1 GLN 177 HG2 0.03 0.03 0.06 -0.04 2.40 2.47 2bseA1 GLN 177 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 2bseA1 GLN 177 HE21 0.03 -0.00 -0.09 -0.04 6.97 6.86 2bseA1 GLN 177 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 2bseA1 LEU 178 H -0.08 0.77 0.32 -0.55 8.37 8.83 2bseA1 LEU 178 HA 0.01 0.20 0.78 -0.75 4.35 4.59 2bseA1 LEU 178 HB2 -0.40 -0.02 0.08 -0.04 1.64 1.26 2bseA1 LEU 178 HB3 0.08 0.04 -0.14 -0.04 1.64 1.58 2bseA1 LEU 178 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 2bseA1 LEU 178 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.60 2bseA1 LEU 178 HD23 0.20 0.01 -0.16 -0.04 0.89 0.91 2bseA1 THR 179 H 0.05 0.45 0.26 -0.55 8.28 8.50 2bseA1 THR 179 HA 0.18 0.26 1.07 -0.75 4.39 5.15 2bseA1 THR 179 HB 0.03 0.01 0.23 -0.04 4.32 4.55 2bseA1 THR 179 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.11 2bseA1 LYS 180 H 0.18 0.56 0.19 -0.55 8.42 8.80 2bseA1 LYS 180 HA -0.05 0.34 0.95 -0.75 4.32 4.81 2bseA1 LYS 180 HB2 -0.30 0.03 -0.18 -0.04 1.87 1.38 2bseA1 LYS 180 HB3 -0.34 -0.10 0.05 -0.04 1.79 1.36 2bseA1 LYS 180 HG2 -0.16 -0.21 -0.37 -0.04 1.46 0.68 2bseA1 LYS 180 HG3 -0.17 0.11 -0.38 -0.04 1.46 0.98 2bseA1 LYS 180 HD2 -0.23 0.11 -0.24 -0.04 1.69 1.29 2bseA1 LYS 180 HD3 -0.69 0.07 -0.20 -0.04 1.68 0.82 2bseA1 LYS 180 HE2 -0.47 -0.11 -0.12 -0.04 2.99 2.25 2bseA1 LYS 180 HE3 -0.21 -0.13 -0.11 -0.04 2.99 2.50 2bseA1 LYS 181 H -0.03 0.63 0.31 -0.55 8.42 8.77 2bseA1 LYS 181 HA -0.01 0.32 1.13 -0.75 4.32 5.01 2bseA1 LYS 181 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 2bseA1 LYS 181 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 2bseA1 LYS 181 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 2bseA1 LYS 181 HG3 0.00 0.02 -0.10 -0.04 1.46 1.34 2bseA1 LYS 181 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2bseA1 LYS 181 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2bseA1 LYS 181 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2bseA1 LYS 181 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2bseA1 ASN 182 H -0.02 0.66 0.21 -0.55 8.53 8.83 2bseA1 ASN 182 HA -0.02 0.04 0.37 -0.75 4.76 4.40 2bseA1 ASN 182 HB2 -0.00 -0.02 -0.08 -0.04 2.88 2.73 2bseA1 ASN 182 HB3 -0.00 0.03 0.18 -0.04 2.79 2.96 2bseA1 ASN 182 HD21 -0.02 0.01 0.05 -0.04 7.03 7.02 2bseA1 ASN 182 HD22 -0.02 -0.03 0.08 -0.04 7.74 7.73 2bseA1 ASN 183 H -0.05 0.15 -0.43 -0.55 8.53 7.65 2bseA1 ASN 183 HA -0.10 0.04 0.09 -0.75 4.76 4.04 2bseA1 ASN 183 HB2 -0.04 0.01 -0.36 -0.04 2.88 2.45 2bseA1 ASN 183 HB3 -0.04 0.03 0.17 -0.04 2.79 2.90 2bseA1 ASN 183 HD21 -0.04 -0.01 -0.07 -0.04 7.03 6.87 2bseA1 ASN 183 HD22 -0.04 -0.06 -0.11 -0.04 7.74 7.49 2bseA1 ASP 184 H -0.02 0.23 -0.53 -0.55 8.40 7.52 2bseA1 ASP 184 HA 0.02 0.06 0.90 -0.75 4.63 4.86 2bseA1 ASP 184 HB2 -0.03 0.18 -0.12 -0.04 2.71 2.70 2bseA1 ASP 184 HB3 0.03 -0.07 0.15 -0.04 2.70 2.77 2bseA1 LEU 185 H 0.08 0.24 0.19 -0.55 8.37 8.33 2bseA1 LEU 185 HA 0.11 0.16 0.60 -0.75 4.35 4.46 2bseA1 LEU 185 HB2 0.30 -0.03 0.11 -0.04 1.64 1.98 2bseA1 LEU 185 HB3 0.06 0.02 0.21 -0.04 1.64 1.90 2bseA1 LEU 185 HG -0.07 0.01 -0.26 -0.04 1.64 1.28 2bseA1 LEU 185 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.58 2bseA1 LEU 185 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2bseA1 VAL 186 H -0.32 0.78 0.48 -0.55 8.24 8.63 2bseA1 VAL 186 HA -0.14 0.31 1.08 -0.75 4.13 4.62 2bseA1 VAL 186 HB -1.37 -0.02 0.10 -0.04 2.12 0.78 2bseA1 VAL 186 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.59 2bseA1 VAL 186 HG23 -0.22 0.06 -0.24 -0.04 0.95 0.51 2bseA1 ILE 187 H -0.07 0.53 0.32 -0.55 8.25 8.47 2bseA1 ILE 187 HA -0.12 0.25 1.11 -0.75 4.18 4.67 2bseA1 ILE 187 HB -0.04 -0.01 0.18 -0.04 1.89 1.97 2bseA1 ILE 187 HG12 -0.10 0.01 -0.07 -0.04 1.49 1.30 2bseA1 ILE 187 HG13 -0.08 -0.03 -0.22 -0.04 1.21 0.83 2bseA1 ILE 187 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 2bseA1 ILE 187 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 2bseA1 VAL 188 H -0.09 1.00 0.39 -0.55 8.24 8.99 2bseA1 VAL 188 HA -0.08 0.15 0.74 -0.75 4.13 4.19 2bseA1 VAL 188 HB -0.18 -0.01 0.11 -0.04 2.12 2.00 2bseA1 VAL 188 HG13 -0.36 -0.02 -0.26 -0.04 0.97 0.29 2bseA1 VAL 188 HG23 0.15 -0.00 -0.14 -0.04 0.95 0.92 2bseA1 ARG 189 H -0.10 0.56 0.38 -0.55 8.46 8.75 2bseA1 ARG 189 HA -0.27 0.33 1.13 -0.75 4.34 4.77 2bseA1 ARG 189 HB2 0.13 -0.04 0.24 -0.04 1.90 2.19 2bseA1 ARG 189 HB3 -0.08 0.02 0.08 -0.04 1.80 1.78 2bseA1 ARG 189 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 2bseA1 ARG 189 HG3 -0.04 0.00 -0.23 -0.04 1.67 1.36 2bseA1 ARG 189 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 2bseA1 ARG 189 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 2bseA1 PHE 190 H -0.26 0.46 0.34 -0.55 8.34 8.32 2bseA1 PHE 190 HA 0.01 0.23 0.90 -0.75 4.62 5.01 2bseA1 PHE 190 HB2 -0.05 -0.22 -0.09 -0.04 3.15 2.75 2bseA1 PHE 190 HB3 0.11 0.07 -0.22 -0.04 3.06 2.97 2bseA1 PHE 190 HD2 0.04 0.01 -0.21 -0.04 7.28 7.09 2bseA1 PHE 190 HE2 0.02 0.10 -0.43 -0.04 7.38 7.03 2bseA1 PHE 190 HZ 0.06 0.00 -0.27 -0.04 7.32 7.08 2bseA1 PHE 191 H 0.29 0.67 0.43 -0.55 8.34 9.17 2bseA1 PHE 191 HA 0.13 0.22 0.69 -0.75 4.62 4.91 2bseA1 PHE 191 HB2 0.08 -0.05 -0.07 -0.04 3.15 3.08 2bseA1 PHE 191 HB3 0.07 -0.12 0.16 -0.04 3.06 3.13 2bseA1 PHE 191 HD2 0.06 -0.03 -0.11 -0.04 7.28 7.16 2bseA1 PHE 191 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 2bseA1 PHE 191 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2bseA1 GLY 192 H 0.28 0.09 0.21 -0.55 8.43 8.47 2bseA1 GLY 192 HA2 0.10 0.00 0.37 -0.51 4.01 3.97 2bseA1 GLY 192 HA3 0.10 0.25 0.69 -0.51 4.01 4.55 2bseA1 SER 193 H 0.02 0.42 0.08 -0.55 8.46 8.44 2bseA1 SER 193 HA 0.03 0.14 0.66 -0.75 4.49 4.57 2bseA1 SER 193 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.79 2bseA1 SER 193 HB3 -0.02 -0.01 -0.43 -0.04 3.93 3.43 2bseA1 VAL 194 H -0.05 0.43 0.16 -0.55 8.24 8.23 2bseA1 VAL 194 HA -0.22 0.31 0.69 -0.75 4.13 4.15 2bseA1 VAL 194 HB -0.31 -0.05 -0.03 -0.04 2.12 1.69 2bseA1 VAL 194 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.67 2bseA1 VAL 194 HG23 -0.95 -0.01 -0.04 -0.04 0.95 -0.09 2bseA1 SER 195 H -0.29 0.47 0.31 -0.55 8.46 8.40 2bseA1 SER 195 HA -0.24 0.04 0.27 -0.75 4.49 3.81 2bseA1 SER 195 HB2 -0.14 0.10 -0.14 -0.04 3.95 3.73 2bseA1 SER 195 HB3 -0.14 0.00 -0.24 -0.04 3.93 3.52 2bseA1 ASN 196 H -0.20 0.55 -0.09 -0.55 8.53 8.24 2bseA1 ASN 196 HA -0.20 0.07 0.30 -0.75 4.76 4.18 2bseA1 ASN 196 HB2 -0.16 0.08 -0.26 -0.04 2.88 2.50 2bseA1 ASN 196 HB3 -0.16 -0.04 0.20 -0.04 2.79 2.75 2bseA1 ASN 196 HD21 -0.10 -0.06 -0.05 -0.04 7.03 6.77 2bseA1 ASN 196 HD22 -0.14 0.01 -0.01 -0.04 7.74 7.56 2bseA1 ILE 197 H -0.35 0.20 -0.05 -0.55 8.25 7.49 2bseA1 ILE 197 HA -0.34 0.13 0.89 -0.75 4.18 4.11 2bseA1 ILE 197 HB -0.49 0.07 -0.14 -0.04 1.89 1.28 2bseA1 ILE 197 HG12 -0.55 -0.09 -0.09 -0.04 1.49 0.72 2bseA1 ILE 197 HG13 -0.23 0.18 -0.04 -0.04 1.21 1.09 2bseA1 ILE 197 HG23 -1.40 -0.03 -0.10 -0.04 0.93 -0.64 2bseA1 ILE 197 HD13 -0.09 0.00 -0.08 -0.04 0.88 0.66 2bseA1 GLN 198 H -0.46 0.14 0.10 -0.55 8.47 7.71 2bseA1 GLN 198 HA -0.15 0.04 0.70 -0.75 4.36 4.20 2bseA1 GLN 198 HB2 -1.34 0.01 0.05 -0.04 2.15 0.83 2bseA1 GLN 198 HB3 -0.33 0.04 0.08 -0.04 2.02 1.77 2bseA1 GLN 198 HG2 -0.31 -0.01 -0.03 -0.04 2.40 2.00 2bseA1 GLN 198 HG3 -0.60 -0.01 -0.07 -0.04 2.39 1.67 2bseA1 GLN 198 HE21 -0.51 0.00 -0.01 -0.04 6.97 6.41 2bseA1 GLN 198 HE22 -0.74 0.01 -0.02 -0.04 7.69 6.89 2bseA1 LYS 199 H 0.07 0.04 0.09 -0.55 8.42 8.07 2bseA1 LYS 199 HA 0.20 0.18 0.44 -0.75 4.32 4.38 2bseA1 LYS 199 HB2 0.17 0.06 0.02 -0.04 1.87 2.08 2bseA1 LYS 199 HB3 0.17 0.00 0.05 -0.04 1.79 1.97 2bseA1 LYS 199 HG2 0.12 -0.09 0.09 -0.04 1.46 1.54 2bseA1 LYS 199 HG3 0.15 0.01 -0.00 -0.04 1.46 1.58 2bseA1 LYS 199 HD2 0.22 0.01 -0.04 -0.04 1.69 1.83 2bseA1 LYS 199 HD3 0.22 0.06 -0.04 -0.04 1.68 1.88 2bseA1 LYS 199 HE2 0.12 0.01 -0.00 -0.04 2.99 3.08 2bseA1 LYS 199 HE3 0.11 -0.07 0.04 -0.04 2.99 3.02 2bseA1 GLY 200 H -0.73 0.54 0.37 -0.55 8.43 8.06 2bseA1 GLY 200 HA2 -2.72 -0.01 0.33 -0.51 4.01 1.10 2bseA1 GLY 200 HA3 -0.92 0.02 0.45 -0.51 4.01 3.05 2bseA1 TRP 201 H 0.10 0.28 -0.27 -0.55 7.97 7.53 2bseA1 TRP 201 HA -0.15 0.10 0.61 -0.75 4.62 4.42 2bseA1 TRP 201 HB2 -0.09 0.15 0.01 -0.04 3.23 3.27 2bseA1 TRP 201 HB3 -0.08 0.11 0.00 -0.04 3.23 3.22 2bseA1 TRP 201 HD1 -0.11 0.32 -0.37 -0.04 7.22 7.01 2bseA1 TRP 201 HE1 -0.03 -0.01 -0.05 -0.04 10.20 10.07 2bseA1 TRP 201 HE3 -0.04 0.09 0.05 -0.04 7.59 7.64 2bseA1 TRP 201 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2bseA1 TRP 201 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.09 2bseA1 TRP 201 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.12 2bseA1 ASN 202 H -0.06 0.10 0.17 -0.55 8.53 8.20 2bseA1 ASN 202 HA -0.05 0.11 0.68 -0.75 4.76 4.76 2bseA1 ASN 202 HB2 -0.06 -0.04 0.15 -0.04 2.88 2.89 2bseA1 ASN 202 HB3 0.06 -0.02 0.07 -0.04 2.79 2.86 2bseA1 ASN 202 HD21 0.11 -0.06 0.05 -0.04 7.03 7.09 2bseA1 ASN 202 HD22 0.12 0.13 -0.25 -0.04 7.74 7.70 2bseA1 MET 203 H -0.00 0.55 0.36 -0.55 8.47 8.83 2bseA1 MET 203 HA 0.03 0.03 0.56 -0.75 4.52 4.38 2bseA1 MET 203 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 2bseA1 MET 203 HB3 0.02 0.04 -0.09 -0.04 2.03 1.96 2bseA1 MET 203 HG2 0.09 -0.01 -0.11 -0.04 2.63 2.56 2bseA1 MET 203 HG3 0.09 0.05 -0.23 -0.04 2.56 2.43 2bseA1 MET 203 HE3 -0.18 0.01 -0.15 -0.04 2.10 1.74 2bseA1 SER 204 H 0.01 0.04 0.09 -0.55 8.46 8.06 2bseA1 SER 204 HA 0.11 0.18 0.37 -0.75 4.49 4.41 2bseA1 SER 204 HB2 0.05 0.01 0.19 -0.04 3.95 4.16 2bseA1 SER 204 HB3 0.05 0.06 0.12 -0.04 3.93 4.12 2bseA1 GLY 205 H 0.13 0.44 -0.32 -0.55 8.43 8.14 2bseA1 GLY 205 HA2 0.08 0.09 0.74 -0.51 4.01 4.40 2bseA1 GLY 205 HA3 0.08 -0.02 -0.15 -0.51 4.01 3.41 2bseA1 THR 206 H 0.11 0.50 0.17 -0.55 8.28 8.52 2bseA1 THR 206 HA 0.17 0.00 0.45 -0.75 4.39 4.26 2bseA1 THR 206 HB 0.10 -0.09 -0.03 -0.04 4.32 4.26 2bseA1 THR 206 HG23 0.08 0.06 0.03 -0.04 1.22 1.36 2bseA1 TRP 207 H 0.37 0.06 0.14 -0.55 7.97 8.00 2bseA1 TRP 207 HA 0.04 0.12 0.64 -0.75 4.62 4.67 2bseA1 TRP 207 HB2 0.03 -0.06 -0.00 -0.04 3.23 3.15 2bseA1 TRP 207 HB3 0.04 0.09 -0.19 -0.04 3.23 3.13 2bseA1 TRP 207 HD1 0.03 0.12 -0.16 -0.04 7.22 7.17 2bseA1 TRP 207 HE1 0.02 0.06 0.01 -0.04 10.20 10.25 2bseA1 TRP 207 HE3 0.03 0.20 -0.10 -0.04 7.59 7.68 2bseA1 TRP 207 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2bseA1 TRP 207 HZ3 0.02 0.05 -0.07 -0.04 7.13 7.09 2bseA1 TRP 207 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.12 2bseA1 VAL 208 H 0.14 0.62 0.19 -0.55 8.24 8.64 2bseA1 VAL 208 HA 0.10 -0.07 0.37 -0.75 4.13 3.78 2bseA1 VAL 208 HB 0.12 0.04 0.04 -0.04 2.12 2.28 2bseA1 VAL 208 HG13 0.18 0.05 -0.29 -0.04 0.97 0.87 2bseA1 VAL 208 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.92 2bseA1 ASP 209 H 0.10 0.04 0.09 -0.55 8.40 8.08 2bseA1 ASP 209 HA 0.14 0.08 0.38 -0.75 4.63 4.46 2bseA1 ASP 209 HB2 0.15 -0.04 0.05 -0.04 2.71 2.83 2bseA1 ASP 209 HB3 0.17 -0.01 -0.01 -0.04 2.70 2.81 2bseA1 ARG 210 H 0.12 0.08 0.13 -0.55 8.46 8.24 2bseA1 ARG 210 HA 0.13 0.16 0.30 -0.75 4.34 4.18 2bseA1 ARG 210 HB2 0.09 -0.05 0.16 -0.04 1.90 2.05 2bseA1 ARG 210 HB3 0.08 0.02 0.00 -0.04 1.80 1.85 2bseA1 ARG 210 HG2 0.07 0.05 0.02 -0.04 1.67 1.77 2bseA1 ARG 210 HG3 0.09 0.05 0.04 -0.04 1.67 1.80 2bseA1 ARG 210 HD2 0.05 -0.04 0.00 -0.04 3.22 3.20 2bseA1 ARG 210 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 2bseA1 PRO 211 HA 0.01 0.10 0.35 -0.51 4.44 4.39 2bseA1 PRO 211 HB2 0.05 0.01 -0.15 -0.04 2.28 2.15 2bseA1 PRO 211 HB3 -0.05 0.02 0.02 -0.04 2.02 1.97 2bseA1 PRO 211 HG2 0.15 0.02 -0.02 -0.04 2.03 2.14 2bseA1 PRO 211 HG3 0.07 0.04 0.02 -0.04 2.03 2.11 2bseA1 PRO 211 HD2 0.21 0.00 -0.24 -0.04 3.68 3.61 2bseA1 PRO 211 HD3 0.11 0.05 0.08 -0.04 3.65 3.85 2bseA1 PHE 212 H 0.36 0.33 -0.55 -0.55 8.34 7.93 2bseA1 PHE 212 HA 0.10 0.14 0.58 -0.75 4.62 4.69 2bseA1 PHE 212 HB2 0.10 0.03 -0.13 -0.04 3.15 3.12 2bseA1 PHE 212 HB3 0.15 -0.03 -0.09 -0.04 3.06 3.05 2bseA1 PHE 212 HD2 0.05 -0.01 -0.23 -0.04 7.28 7.05 2bseA1 PHE 212 HE2 0.02 -0.02 -0.34 -0.04 7.38 7.00 2bseA1 PHE 212 HZ 0.02 -0.11 -0.61 -0.04 7.32 6.58 2bseA1 ARG 213 H 0.18 0.30 -0.27 -0.55 8.46 8.12 2bseA1 ARG 213 HA 0.14 0.00 0.29 -0.75 4.34 4.03 2bseA1 ARG 213 HB2 0.12 0.11 0.11 -0.04 1.90 2.19 2bseA1 ARG 213 HB3 0.09 0.14 -0.07 -0.04 1.80 1.92 2bseA1 ARG 213 HG2 0.10 -0.01 -0.19 -0.04 1.67 1.54 2bseA1 ARG 213 HG3 0.15 -0.02 -0.25 -0.04 1.67 1.51 2bseA1 ARG 213 HD2 0.12 -0.13 -0.06 -0.04 3.22 3.12 2bseA1 ARG 213 HD3 0.13 0.09 -0.17 -0.04 3.22 3.23 2bseA1 PRO 214 HA 0.16 0.10 0.68 -0.51 4.44 4.87 2bseA1 PRO 214 HB2 -0.01 0.17 0.05 -0.04 2.28 2.45 2bseA1 PRO 214 HB3 -0.05 0.03 0.06 -0.04 2.02 2.01 2bseA1 PRO 214 HG2 -0.06 -0.08 -0.30 -0.04 2.03 1.54 2bseA1 PRO 214 HG3 -0.29 -0.00 -0.08 -0.04 2.03 1.63 2bseA1 PRO 214 HD2 0.02 0.06 -0.06 -0.04 3.68 3.66 2bseA1 PRO 214 HD3 -0.01 0.14 0.06 -0.04 3.65 3.80 2bseA1 ALA 215 H 0.08 0.37 0.28 -0.55 8.40 8.59 2bseA1 ALA 215 HA 0.04 0.08 0.59 -0.75 4.34 4.29 2bseA1 ALA 215 HB3 0.04 -0.01 0.15 -0.04 1.41 1.55 2bseA1 ALA 216 H 0.04 0.21 -0.01 -0.55 8.40 8.10 2bseA1 ALA 216 HA 0.01 0.12 0.74 -0.75 4.34 4.45 2bseA1 ALA 216 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 2bseA1 VAL 217 H -0.01 0.03 0.12 -0.55 8.24 7.84 2bseA1 VAL 217 HA -0.04 0.23 0.37 -0.75 4.13 3.94 2bseA1 VAL 217 HB -0.01 -0.04 0.12 -0.04 2.12 2.16 2bseA1 VAL 217 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2bseA1 VAL 217 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2bseA1 GLN 218 H -0.08 0.39 0.21 -0.55 8.47 8.45 2bseA1 GLN 218 HA -0.05 0.12 0.89 -0.75 4.36 4.57 2bseA1 GLN 218 HB2 -0.36 -0.05 0.12 -0.04 2.15 1.81 2bseA1 GLN 218 HB3 -0.09 -0.00 0.03 -0.04 2.02 1.91 2bseA1 GLN 218 HG2 -0.15 0.19 -0.24 -0.04 2.40 2.16 2bseA1 GLN 218 HG3 -0.39 -0.01 -0.01 -0.04 2.39 1.94 2bseA1 GLN 218 HE21 0.07 -0.14 -0.01 -0.04 6.97 6.85 2bseA1 GLN 218 HE22 0.02 0.31 -0.07 -0.04 7.69 7.92 2bseA1 SER 219 H -0.03 0.19 0.12 -0.55 8.46 8.19 2bseA1 SER 219 HA 0.13 0.32 0.93 -0.75 4.49 5.13 2bseA1 SER 219 HB2 -0.14 -0.01 0.10 -0.04 3.95 3.86 2bseA1 SER 219 HB3 -0.07 -0.00 -0.08 -0.04 3.93 3.73 2bseA1 LEU 220 H 0.18 0.64 0.32 -0.55 8.37 8.96 2bseA1 LEU 220 HA 0.05 0.16 0.97 -0.75 4.35 4.78 2bseA1 LEU 220 HB2 0.30 -0.05 0.03 -0.04 1.64 1.88 2bseA1 LEU 220 HB3 0.14 0.03 -0.07 -0.04 1.64 1.70 2bseA1 LEU 220 HG 0.07 -0.04 -0.50 -0.04 1.64 1.13 2bseA1 LEU 220 HD13 0.12 0.00 -0.14 -0.04 0.93 0.87 2bseA1 LEU 220 HD23 0.13 0.00 -0.30 -0.04 0.89 0.68 2bseA1 VAL 221 H 0.00 0.17 0.19 -0.55 8.24 8.05 2bseA1 VAL 221 HA -0.15 0.12 0.75 -0.75 4.13 4.09 2bseA1 VAL 221 HB -0.08 -0.02 0.17 -0.04 2.12 2.15 2bseA1 VAL 221 HG13 -0.15 0.02 0.01 -0.04 0.97 0.81 2bseA1 VAL 221 HG23 -0.11 -0.00 0.01 -0.04 0.95 0.80 2bseA1 GLY 222 H -0.91 0.66 0.35 -0.55 8.43 7.98 2bseA1 GLY 222 HA2 -0.22 0.17 0.81 -0.51 4.01 4.26 2bseA1 GLY 222 HA3 -1.58 -0.05 0.22 -0.51 4.01 2.10 2bseA1 HIS 223 H -0.14 0.76 0.38 -0.55 8.41 8.88 2bseA1 HIS 223 HA -0.23 0.10 1.01 -0.75 4.63 4.75 2bseA1 HIS 223 HB2 -0.10 -0.00 -0.13 -0.04 3.26 2.99 2bseA1 HIS 223 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.14 2bseA1 HIS 223 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2bseA1 HIS 223 HE1 0.06 -0.20 0.05 -0.04 7.75 7.62 2bseA1 PHE 224 H -0.35 0.40 0.15 -0.55 8.34 8.00 2bseA1 PHE 224 HA -0.02 0.27 0.85 -0.75 4.62 4.97 2bseA1 PHE 224 HB2 -0.12 -0.04 0.03 -0.04 3.15 2.98 2bseA1 PHE 224 HB3 -0.06 0.04 -0.06 -0.04 3.06 2.95 2bseA1 PHE 224 HD2 0.04 0.07 -0.33 -0.04 7.28 7.01 2bseA1 PHE 224 HE2 0.04 0.06 -0.16 -0.04 7.38 7.28 2bseA1 PHE 224 HZ 0.36 -0.03 -0.13 -0.04 7.32 7.48 2bseA1 ALA 225 H 0.10 0.47 0.19 -0.55 8.40 8.61 2bseA1 ALA 225 HA 0.08 0.01 0.32 -0.75 4.34 3.99 2bseA1 ALA 225 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 2bseA1 GLY 226 H 0.13 0.14 0.19 -0.55 8.43 8.35 2bseA1 GLY 226 HA2 0.08 -0.01 0.35 -0.51 4.01 3.93 2bseA1 GLY 226 HA3 0.06 0.05 0.44 -0.51 4.01 4.04 2bseA1 ARG 227 H 0.06 0.37 -0.19 -0.55 8.46 8.15 2bseA1 ARG 227 HA 0.06 0.14 0.80 -0.75 4.34 4.59 2bseA1 ARG 227 HB2 0.04 0.16 -0.12 -0.04 1.90 1.93 2bseA1 ARG 227 HB3 0.06 -0.25 0.11 -0.04 1.80 1.68 2bseA1 ARG 227 HG2 0.00 -0.06 0.00 -0.04 1.67 1.58 2bseA1 ARG 227 HG3 0.02 0.15 -0.33 -0.04 1.67 1.47 2bseA1 ARG 227 HD2 -0.02 0.05 -0.10 -0.04 3.22 3.10 2bseA1 ARG 227 HD3 0.00 0.01 -0.18 -0.04 3.22 3.01 2bseA1 ASP 228 H 0.09 0.12 0.15 -0.55 8.40 8.22 2bseA1 ASP 228 HA 0.24 0.25 0.93 -0.75 4.63 5.29 2bseA1 ASP 228 HB2 0.08 0.00 0.12 -0.04 2.71 2.87 2bseA1 ASP 228 HB3 0.08 0.03 0.11 -0.04 2.70 2.88 2bseA1 THR 229 H 0.15 -0.01 -0.11 -0.55 8.28 7.76 2bseA1 THR 229 HA 0.16 0.13 0.55 -0.75 4.39 4.48 2bseA1 THR 229 HB 0.27 0.04 0.10 -0.04 4.32 4.69 2bseA1 THR 229 HG23 0.07 -0.01 0.02 -0.04 1.22 1.26 2bseA1 SER 230 H 0.23 0.17 0.24 -0.55 8.46 8.54 2bseA1 SER 230 HA 0.00 0.15 0.98 -0.75 4.49 4.87 2bseA1 SER 230 HB2 0.08 0.03 -0.08 -0.04 3.95 3.93 2bseA1 SER 230 HB3 0.03 -0.05 0.01 -0.04 3.93 3.89 2bseA1 PHE 231 H -0.43 0.63 0.27 -0.55 8.34 8.25 2bseA1 PHE 231 HA -0.20 0.09 0.46 -0.75 4.62 4.22 2bseA1 PHE 231 HB2 -0.84 -0.06 0.12 -0.04 3.15 2.32 2bseA1 PHE 231 HB3 -0.28 0.06 -0.14 -0.04 3.06 2.66 2bseA1 PHE 231 HD2 -1.11 -0.01 -0.39 -0.04 7.28 5.72 2bseA1 PHE 231 HE2 -0.67 0.05 -0.26 -0.04 7.38 6.46 2bseA1 PHE 231 HZ -0.92 0.03 -0.23 -0.04 7.32 6.16 2bseA1 HIS 232 H -0.30 0.24 -0.03 -0.55 8.41 7.78 2bseA1 HIS 232 HA -0.30 0.25 0.51 -0.75 4.63 4.33 2bseA1 HIS 232 HB2 -0.11 0.04 -0.23 -0.04 3.26 2.92 2bseA1 HIS 232 HB3 -0.16 -0.00 -0.24 -0.04 3.20 2.75 2bseA1 HIS 232 HD2 -0.07 0.04 -0.08 -0.04 6.97 6.81 2bseA1 HIS 232 HE1 -0.15 -0.02 -0.21 -0.04 7.75 7.33 2bseA1 ILE 233 H 0.13 0.56 0.26 -0.55 8.25 8.66 2bseA1 ILE 233 HA -0.08 0.18 1.08 -0.75 4.18 4.60 2bseA1 ILE 233 HB 0.16 0.07 -0.06 -0.04 1.89 2.02 2bseA1 ILE 233 HG12 0.35 -0.00 -0.12 -0.04 1.49 1.68 2bseA1 ILE 233 HG13 0.29 -0.04 0.11 -0.04 1.21 1.53 2bseA1 ILE 233 HG23 0.21 -0.03 -0.20 -0.04 0.93 0.87 2bseA1 ILE 233 HD13 0.30 0.00 -0.22 -0.04 0.88 0.92 2bseA1 ASP 234 H 0.14 0.64 0.28 -0.55 8.40 8.91 2bseA1 ASP 234 HA 0.12 0.31 0.98 -0.75 4.63 5.29 2bseA1 ASP 234 HB2 0.34 -0.01 0.10 -0.04 2.71 3.10 2bseA1 ASP 234 HB3 0.13 -0.01 -0.11 -0.04 2.70 2.67 2bseA1 ILE 235 H -0.01 0.58 0.23 -0.55 8.25 8.50 2bseA1 ILE 235 HA -0.05 0.18 0.89 -0.75 4.18 4.45 2bseA1 ILE 235 HB -0.23 0.01 0.17 -0.04 1.89 1.80 2bseA1 ILE 235 HG12 0.03 -0.00 -0.09 -0.04 1.49 1.38 2bseA1 ILE 235 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.05 2bseA1 ILE 235 HG23 -0.07 0.03 -0.19 -0.04 0.93 0.66 2bseA1 ILE 235 HD13 0.04 0.00 -0.11 -0.04 0.88 0.77 2bseA1 ASN 236 H -0.10 0.64 0.15 -0.55 8.53 8.68 2bseA1 ASN 236 HA -0.04 0.09 0.58 -0.75 4.76 4.63 2bseA1 ASN 236 HB2 -0.13 -0.12 0.06 -0.04 2.88 2.65 2bseA1 ASN 236 HB3 -0.04 -0.01 0.05 -0.04 2.79 2.75 2bseA1 ASN 236 HD21 -0.06 -0.05 -0.15 -0.04 7.03 6.74 2bseA1 ASN 236 HD22 -0.20 0.08 -0.16 -0.04 7.74 7.42 2bseA1 PRO 237 HA 0.02 0.33 0.31 -0.51 4.44 4.59 2bseA1 PRO 237 HB2 0.03 -0.09 -0.05 -0.04 2.28 2.12 2bseA1 PRO 237 HB3 0.03 0.22 0.00 -0.04 2.02 2.23 2bseA1 PRO 237 HG2 0.01 -0.02 0.01 -0.04 2.03 2.00 2bseA1 PRO 237 HG3 0.01 0.05 -0.44 -0.04 2.03 1.60 2bseA1 PRO 237 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 2bseA1 PRO 237 HD3 -0.02 0.11 0.04 -0.04 3.65 3.74 2bseA1 ASN 238 H 0.01 -0.03 -0.47 -0.55 8.53 7.50 2bseA1 ASN 238 HA 0.12 0.16 0.48 -0.75 4.76 4.76 2bseA1 ASN 238 HB2 0.21 0.02 0.09 -0.04 2.88 3.16 2bseA1 ASN 238 HB3 0.08 -0.01 0.03 -0.04 2.79 2.85 2bseA1 ASN 238 HD21 -0.09 -0.01 -0.04 -0.04 7.03 6.85 2bseA1 ASN 238 HD22 0.24 0.03 -0.02 -0.04 7.74 7.95 2bseA1 GLY 239 H -0.01 0.59 -0.26 -0.55 8.43 8.20 2bseA1 GLY 239 HA2 0.10 0.09 0.23 -0.51 4.01 3.93 2bseA1 GLY 239 HA3 0.31 0.20 0.74 -0.51 4.01 4.74 2bseA1 SER 240 H -0.56 0.01 -0.17 -0.55 8.46 7.19 2bseA1 SER 240 HA -1.54 0.09 0.47 -0.75 4.49 2.76 2bseA1 SER 240 HB2 -1.04 0.06 0.03 -0.04 3.95 2.96 2bseA1 SER 240 HB3 -2.52 0.03 0.03 -0.04 3.93 1.43 2bseA1 ILE 241 H -0.41 0.22 0.23 -0.55 8.25 7.74 2bseA1 ILE 241 HA -0.09 0.35 1.07 -0.75 4.18 4.77 2bseA1 ILE 241 HB -0.02 0.01 0.13 -0.04 1.89 1.97 2bseA1 ILE 241 HG12 0.03 -0.00 -0.09 -0.04 1.49 1.38 2bseA1 ILE 241 HG13 -0.08 0.01 -0.23 -0.04 1.21 0.86 2bseA1 ILE 241 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.73 2bseA1 ILE 241 HD13 0.06 0.02 -0.05 -0.04 0.88 0.87 2bseA1 THR 242 H -0.00 0.70 0.32 -0.55 8.28 8.75 2bseA1 THR 242 HA -0.08 0.21 0.89 -0.75 4.39 4.66 2bseA1 THR 242 HB 0.09 -0.13 0.02 -0.04 4.32 4.26 2bseA1 THR 242 HG23 -0.32 0.01 -0.28 -0.04 1.22 0.59 2bseA1 TRP 243 H 0.02 0.77 0.20 -0.55 7.97 8.41 2bseA1 TRP 243 HA -0.11 0.04 0.75 -0.75 4.62 4.54 2bseA1 TRP 243 HB2 -0.11 -0.00 0.01 -0.04 3.23 3.09 2bseA1 TRP 243 HB3 -0.16 0.12 0.16 -0.04 3.23 3.31 2bseA1 TRP 243 HD1 -0.12 0.14 -0.40 -0.04 7.22 6.80 2bseA1 TRP 243 HE1 -0.02 0.53 -0.37 -0.04 10.20 10.29 2bseA1 TRP 243 HE3 -0.13 0.03 -0.09 -0.04 7.59 7.36 2bseA1 TRP 243 HZ2 0.12 0.04 -0.08 -0.04 7.44 7.48 2bseA1 TRP 243 HZ3 -0.79 0.01 -0.15 -0.04 7.13 6.16 2bseA1 TRP 243 HH2 -0.79 0.01 -0.12 -0.04 7.19 6.25 2bseA1 TRP 244 H -0.70 0.48 0.36 -0.55 7.97 7.56 2bseA1 TRP 244 HA -0.32 0.07 0.97 -0.75 4.62 4.59 2bseA1 TRP 244 HB2 -1.10 0.06 -0.08 -0.04 3.23 2.07 2bseA1 TRP 244 HB3 -0.61 -0.03 0.15 -0.04 3.23 2.69 2bseA1 TRP 244 HD1 -0.14 -0.04 -0.22 -0.04 7.22 6.78 2bseA1 TRP 244 HE1 -0.02 -0.00 -0.11 -0.04 10.20 10.02 2bseA1 TRP 244 HE3 -0.05 0.03 0.04 -0.04 7.59 7.56 2bseA1 TRP 244 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 2bseA1 TRP 244 HZ3 0.04 -0.01 -0.08 -0.04 7.13 7.04 2bseA1 TRP 244 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 2bseA1 GLY 245 H -2.22 0.04 0.00 -0.55 8.43 5.71 2bseA1 GLY 245 HA2 -0.17 0.13 0.85 -0.51 4.01 4.31 2bseA1 GLY 245 HA3 -0.53 0.02 0.42 -0.51 4.01 3.40 2bseA1 ALA 246 H 0.25 0.12 0.12 -0.55 8.40 8.34 2bseA1 ALA 246 HA 0.17 0.07 0.45 -0.75 4.34 4.28 2bseA1 ALA 246 HB3 0.15 0.01 0.07 -0.04 1.41 1.59 2bseA1 ASN 247 H 0.11 0.08 0.13 -0.55 8.53 8.30 2bseA1 ASN 247 HA 0.07 0.20 0.65 -0.75 4.76 4.92 2bseA1 ASN 247 HB2 0.02 -0.03 0.18 -0.04 2.88 3.00 2bseA1 ASN 247 HB3 -0.04 0.04 -0.04 -0.04 2.79 2.71 2bseA1 ASN 247 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 2bseA1 ASN 247 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 2bseA1 ILE 248 H -0.10 0.60 0.28 -0.55 8.25 8.48 2bseA1 ILE 248 HA -0.10 0.09 0.77 -0.75 4.18 4.18 2bseA1 ILE 248 HB -0.31 -0.17 0.03 -0.04 1.89 1.40 2bseA1 ILE 248 HG12 0.04 0.24 -0.04 -0.04 1.49 1.69 2bseA1 ILE 248 HG13 -0.23 -0.05 -0.12 -0.04 1.21 0.77 2bseA1 ILE 248 HG23 -0.22 0.05 -0.09 -0.04 0.93 0.63 2bseA1 ILE 248 HD13 0.09 -0.02 -0.25 -0.04 0.88 0.66 2bseA1 ASP 249 H -0.12 0.14 0.10 -0.55 8.40 7.98 2bseA1 ASP 249 HA -0.12 0.19 0.68 -0.75 4.63 4.62 2bseA1 ASP 249 HB2 -0.08 -0.17 0.23 -0.04 2.71 2.65 2bseA1 ASP 249 HB3 -0.08 0.07 0.04 -0.04 2.70 2.69 2bseA1 LYS 250 H -0.09 0.12 0.14 -0.55 8.42 8.04 2bseA1 LYS 250 HA -0.10 0.10 0.29 -0.75 4.32 3.86 2bseA1 LYS 250 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.83 2bseA1 LYS 250 HB3 -0.06 0.05 0.04 -0.04 1.79 1.78 2bseA1 LYS 250 HG2 -0.08 0.04 0.03 -0.04 1.46 1.42 2bseA1 LYS 250 HG3 -0.08 -0.07 0.09 -0.04 1.46 1.36 2bseA1 LYS 250 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 2bseA1 LYS 250 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 2bseA1 LYS 250 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 2bseA1 LYS 250 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.89 2bseA1 THR 251 H -0.09 -0.05 -0.20 -0.55 8.28 7.39 2bseA1 THR 251 HA -0.07 0.14 0.57 -0.75 4.39 4.28 2bseA1 THR 251 HB -0.09 -0.07 0.05 -0.04 4.32 4.18 2bseA1 THR 251 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 2bseA1 PRO 252 HA -0.11 0.35 0.50 -0.51 4.44 4.67 2bseA1 PRO 252 HB2 -0.04 -0.06 -0.10 -0.04 2.28 2.04 2bseA1 PRO 252 HB3 -0.06 0.08 -0.15 -0.04 2.02 1.85 2bseA1 PRO 252 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.97 2bseA1 PRO 252 HG3 -0.06 0.10 0.03 -0.04 2.03 2.06 2bseA1 PRO 252 HD2 -0.05 0.03 0.20 -0.04 3.68 3.82 2bseA1 PRO 252 HD3 -0.06 0.21 0.36 -0.04 3.65 4.11 2bseA1 ILE 253 H -0.10 0.62 0.24 -0.55 8.25 8.46 2bseA1 ILE 253 HA -0.05 0.13 0.90 -0.75 4.18 4.42 2bseA1 ILE 253 HB -0.25 -0.05 0.06 -0.04 1.89 1.61 2bseA1 ILE 253 HG12 -0.19 0.00 -0.15 -0.04 1.49 1.11 2bseA1 ILE 253 HG13 -0.18 0.12 -0.28 -0.04 1.21 0.83 2bseA1 ILE 253 HG23 -0.15 0.02 -0.05 -0.04 0.93 0.70 2bseA1 ILE 253 HD13 -0.44 -0.03 -0.05 -0.04 0.88 0.32 2bseA1 ALA 254 H 0.04 0.15 0.12 -0.55 8.40 8.17 2bseA1 ALA 254 HA 0.08 0.19 0.59 -0.75 4.34 4.44 2bseA1 ALA 254 HB3 0.08 0.00 0.10 -0.04 1.41 1.55 2bseA1 THR 255 H 0.11 0.57 0.19 -0.55 8.28 8.59 2bseA1 THR 255 HA 0.15 0.20 0.90 -0.75 4.39 4.90 2bseA1 THR 255 HB 0.02 -0.02 -0.17 -0.04 4.32 4.11 2bseA1 THR 255 HG23 -0.13 0.04 -0.16 -0.04 1.22 0.92 2bseA1 ARG 256 H 0.14 0.76 0.37 -0.55 8.46 9.18 2bseA1 ARG 256 HA 0.03 0.31 0.87 -0.75 4.34 4.79 2bseA1 ARG 256 HB2 0.11 -0.00 0.00 -0.04 1.90 1.97 2bseA1 ARG 256 HB3 0.02 -0.03 0.04 -0.04 1.80 1.80 2bseA1 ARG 256 HG2 0.09 -0.08 -0.48 -0.04 1.67 1.16 2bseA1 ARG 256 HG3 0.08 -0.05 -0.07 -0.04 1.67 1.58 2bseA1 ARG 256 HD2 -0.18 -0.03 0.13 -0.04 3.22 3.10 2bseA1 ARG 256 HD3 -0.12 0.31 0.16 -0.04 3.22 3.53 2bseA1 GLY 257 H -0.02 0.25 0.28 -0.55 8.43 8.40 2bseA1 GLY 257 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 2bseA1 GLY 257 HA3 0.18 0.18 0.78 -0.51 4.01 4.64 2bseA1 ASN 258 H -0.03 0.17 0.23 -0.55 8.53 8.35 2bseA1 ASN 258 HA -0.17 0.44 1.13 -0.75 4.76 5.40 2bseA1 ASN 258 HB2 -0.05 -0.06 0.18 -0.04 2.88 2.91 2bseA1 ASN 258 HB3 -0.07 0.01 -0.01 -0.04 2.79 2.68 2bseA1 ASN 258 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 2bseA1 ASN 258 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 2bseA1 GLY 259 H -0.18 0.67 0.33 -0.55 8.43 8.69 2bseA1 GLY 259 HA2 -0.05 0.12 0.86 -0.51 4.01 4.43 2bseA1 GLY 259 HA3 -0.04 -0.00 0.35 -0.51 4.01 3.80 2bseA1 SER 260 H -0.05 0.18 0.24 -0.55 8.46 8.28 2bseA1 SER 260 HA -0.11 0.39 1.35 -0.75 4.49 5.37 2bseA1 SER 260 HB2 -0.18 0.06 0.08 -0.04 3.95 3.87 2bseA1 SER 260 HB3 -0.11 -0.08 -0.02 -0.04 3.93 3.68 2bseA1 TYR 261 H -0.34 0.67 0.45 -0.55 8.29 8.52 2bseA1 TYR 261 HA -0.22 0.07 0.62 -0.75 4.56 4.28 2bseA1 TYR 261 HB2 -0.02 0.06 0.15 -0.04 3.06 3.20 2bseA1 TYR 261 HB3 -0.04 0.01 -0.14 -0.04 2.98 2.76 2bseA1 TYR 261 HD2 0.02 0.12 -0.32 -0.04 7.15 6.93 2bseA1 TYR 261 HE2 0.06 0.02 -0.20 -0.04 6.85 6.69 2bseA1 PHE 262 H 0.15 0.15 0.18 -0.55 8.34 8.26 2bseA1 PHE 262 HA -0.01 0.19 0.76 -0.75 4.62 4.81 2bseA1 PHE 262 HB2 0.06 0.02 0.07 -0.04 3.15 3.26 2bseA1 PHE 262 HB3 0.03 0.01 -0.04 -0.04 3.06 3.03 2bseA1 PHE 262 HD2 -0.00 0.03 -0.10 -0.04 7.28 7.17 2bseA1 PHE 262 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 2bseA1 PHE 262 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 2bseA1 ILE 263 H 0.19 0.14 0.21 -0.55 8.25 8.24 2bseA1 ILE 263 HA 0.22 0.10 0.90 -0.75 4.18 4.64 2bseA1 ILE 263 HB 0.06 -0.01 0.15 -0.04 1.89 2.04 2bseA1 ILE 263 HG12 0.24 0.13 -0.38 -0.04 1.49 1.44 2bseA1 ILE 263 HG13 0.15 -0.04 -0.26 -0.04 1.21 1.02 2bseA1 ILE 263 HG23 0.06 0.03 -0.13 -0.04 0.93 0.84 2bseA1 ILE 263 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 2bseA1 LYS 264 H 0.05 -0.02 0.08 -0.55 8.42 7.97 2bseA1 LYS 264 HA 0.02 0.19 0.28 -0.75 4.32 4.05 2bseA1 LYS 264 HB2 -0.07 -0.05 0.12 -0.04 1.87 1.84 2bseA1 LYS 264 HB3 -0.05 0.01 0.08 -0.04 1.79 1.78 2bseA1 LYS 264 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 2bseA1 LYS 264 HG3 -0.01 0.06 -0.00 -0.04 1.46 1.47 2bseA1 LYS 264 HD2 -0.03 -0.02 0.08 -0.04 1.69 1.68 2bseA1 LYS 264 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 2bseA1 LYS 264 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 2bseA1 LYS 264 HE3 -0.02 0.25 0.07 -0.04 2.99 3.24