============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 7.553 8.314 28.662 -99.200 -91.000 HIS 8 0.900 22.331 8.001 47.259 -99.200 -91.000 PHE 33 1.000 18.132 9.339 47.928 -99.200 -91.000 TYR 42 0.840 6.807 12.417 41.807 -99.200 -91.000 PHE 44 1.000 13.525 12.418 50.554 -99.200 -91.000 PHE 77 1.000 9.013 15.446 47.139 -99.200 -91.000 PHE 87 1.000 9.456 10.491 47.046 -99.200 -91.000 TRP 88 1.040 5.887 9.229 50.726 -99.200 -91.000 TRP6 88 1.020 8.112 8.843 51.437 -99.200 -91.000 HIS 101 0.900 24.479 4.775 50.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1svyA1 GLU 158 HA -0.37 -0.09 0.20 -0.75 4.29 3.28 1svyA1 GLU 158 HB2 -0.11 0.01 0.04 -0.04 2.09 1.99 1svyA1 GLU 158 HB3 -0.10 0.04 0.01 -0.04 1.99 1.90 1svyA1 GLU 158 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.30 1svyA1 GLU 158 HG3 -0.04 -0.26 -0.09 -0.04 2.34 1.91 1svyA1 TYR 159 H -0.15 0.08 0.03 -0.55 8.29 7.71 1svyA1 TYR 159 HA 0.02 0.18 0.61 -0.75 4.56 4.61 1svyA1 TYR 159 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 1svyA1 TYR 159 HB3 0.02 0.03 0.21 -0.04 2.98 3.20 1svyA1 TYR 159 HD2 0.01 -0.10 -0.06 -0.04 7.15 6.96 1svyA1 TYR 159 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 1svyA1 LYS 160 H 0.00 0.08 -0.45 -0.55 8.42 7.50 1svyA1 LYS 160 HA 0.05 0.10 0.62 -0.75 4.32 4.34 1svyA1 LYS 160 HB2 0.02 -0.09 0.04 -0.04 1.87 1.80 1svyA1 LYS 160 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 1svyA1 LYS 160 HG2 0.02 0.15 -0.02 -0.04 1.46 1.57 1svyA1 LYS 160 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1svyA1 LYS 160 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 1svyA1 LYS 160 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1svyA1 LYS 160 HE2 0.01 0.14 -0.00 -0.04 2.99 3.09 1svyA1 LYS 160 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1svyA1 PRO 161 HA 0.05 0.37 0.57 -0.51 4.44 4.92 1svyA1 PRO 161 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.19 1svyA1 PRO 161 HB3 0.06 -0.04 0.08 -0.04 2.02 2.08 1svyA1 PRO 161 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 1svyA1 PRO 161 HG3 0.03 0.00 0.11 -0.04 2.03 2.13 1svyA1 PRO 161 HD2 0.04 -0.01 0.28 -0.04 3.68 3.95 1svyA1 PRO 161 HD3 0.06 0.26 0.27 -0.04 3.65 4.20 1svyA1 ARG 162 H 0.04 0.58 0.38 -0.55 8.46 8.91 1svyA1 ARG 162 HA 0.02 0.09 0.74 -0.75 4.34 4.43 1svyA1 ARG 162 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 1svyA1 ARG 162 HB3 0.01 0.13 -0.08 -0.04 1.80 1.82 1svyA1 ARG 162 HG2 0.02 0.12 0.12 -0.04 1.67 1.90 1svyA1 ARG 162 HG3 0.03 -0.11 -0.21 -0.04 1.67 1.34 1svyA1 ARG 162 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.08 1svyA1 ARG 162 HD3 -0.00 0.07 -0.03 -0.04 3.22 3.22 1svyA1 LEU 163 H 0.03 0.27 0.20 -0.55 8.37 8.33 1svyA1 LEU 163 HA 0.08 0.23 1.10 -0.75 4.35 5.00 1svyA1 LEU 163 HB2 -0.00 -0.05 -0.07 -0.04 1.64 1.48 1svyA1 LEU 163 HB3 0.04 0.12 -0.07 -0.04 1.64 1.70 1svyA1 LEU 163 HG 0.21 0.01 -0.31 -0.04 1.64 1.51 1svyA1 LEU 163 HD13 0.06 0.01 -0.13 -0.04 0.93 0.84 1svyA1 LEU 163 HD23 -0.11 0.02 -0.11 -0.04 0.89 0.65 1svyA1 LEU 164 H 0.11 0.66 0.38 -0.55 8.37 8.97 1svyA1 LEU 164 HA 0.07 0.19 0.93 -0.75 4.35 4.79 1svyA1 LEU 164 HB2 0.04 -0.08 0.09 -0.04 1.64 1.65 1svyA1 LEU 164 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 1svyA1 LEU 164 HG 0.05 0.05 -0.11 -0.04 1.64 1.59 1svyA1 LEU 164 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1svyA1 LEU 164 HD23 0.03 0.03 -0.24 -0.04 0.89 0.67 1svyA1 HIS 165 H 0.07 0.82 0.34 -0.55 8.41 9.09 1svyA1 HIS 165 HA -0.52 0.19 1.06 -0.75 4.63 4.60 1svyA1 HIS 165 HB2 0.02 0.02 -0.05 -0.04 3.26 3.21 1svyA1 HIS 165 HB3 -0.12 0.05 0.16 -0.04 3.20 3.24 1svyA1 HIS 165 HD2 -0.73 0.15 -0.11 -0.04 6.97 6.23 1svyA1 HIS 165 HE1 -0.88 -0.06 -0.05 -0.04 7.75 6.71 1svyA1 ILE 166 H -0.25 0.85 0.39 -0.55 8.25 8.69 1svyA1 ILE 166 HA -0.13 0.42 1.11 -0.75 4.18 4.82 1svyA1 ILE 166 HB -0.10 -0.05 0.16 -0.04 1.89 1.85 1svyA1 ILE 166 HG12 -0.05 -0.04 -0.24 -0.04 1.49 1.12 1svyA1 ILE 166 HG13 -0.06 0.02 -0.23 -0.04 1.21 0.90 1svyA1 ILE 166 HG23 -0.06 0.00 -0.09 -0.04 0.93 0.74 1svyA1 ILE 166 HD13 -0.04 -0.01 -0.30 -0.04 0.88 0.49 1svyA1 SER 167 H -0.21 0.62 0.37 -0.55 8.46 8.70 1svyA1 SER 167 HA -0.09 0.08 0.91 -0.75 4.49 4.63 1svyA1 SER 167 HB2 -0.15 -0.13 0.14 -0.04 3.95 3.77 1svyA1 SER 167 HB3 -0.50 0.05 -0.12 -0.04 3.93 3.32 1svyA1 GLY 168 H -0.05 0.12 0.14 -0.55 8.43 8.10 1svyA1 GLY 168 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1svyA1 GLY 168 HA3 -0.05 0.51 0.77 -0.51 4.01 4.73 1svyA1 ASP 169 H -0.02 0.07 -0.04 -0.55 8.40 7.87 1svyA1 ASP 169 HA -0.00 0.03 0.38 -0.75 4.63 4.29 1svyA1 ASP 169 HB2 0.01 -0.01 -0.12 -0.04 2.71 2.55 1svyA1 ASP 169 HB3 -0.00 -0.03 0.30 -0.04 2.70 2.93 1svyA1 LYS 170 H -0.01 0.20 0.28 -0.55 8.42 8.34 1svyA1 LYS 170 HA -0.01 0.03 0.59 -0.75 4.32 4.17 1svyA1 LYS 170 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 1svyA1 LYS 170 HB3 -0.01 0.02 0.14 -0.04 1.79 1.90 1svyA1 LYS 170 HG2 -0.00 -0.06 -0.00 -0.04 1.46 1.35 1svyA1 LYS 170 HG3 -0.00 0.02 0.08 -0.04 1.46 1.52 1svyA1 LYS 170 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1svyA1 LYS 170 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 1svyA1 LYS 170 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1svyA1 LYS 170 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1svyA1 ASN 171 H -0.02 0.57 -0.33 -0.55 8.53 8.21 1svyA1 ASN 171 HA -0.02 0.17 0.78 -0.75 4.76 4.94 1svyA1 ASN 171 HB2 -0.02 0.01 0.20 -0.04 2.88 3.03 1svyA1 ASN 171 HB3 -0.02 0.03 0.09 -0.04 2.79 2.85 1svyA1 ASN 171 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 1svyA1 ASN 171 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 1svyA1 ALA 172 H -0.03 0.13 -0.33 -0.55 8.40 7.63 1svyA1 ALA 172 HA -0.05 0.22 0.30 -0.75 4.34 4.06 1svyA1 ALA 172 HB3 -0.04 -0.03 -0.20 -0.04 1.41 1.10 1svyA1 LYS 173 H -0.08 0.66 0.46 -0.55 8.42 8.91 1svyA1 LYS 173 HA -0.05 0.13 0.84 -0.75 4.32 4.48 1svyA1 LYS 173 HB2 -0.09 -0.04 0.07 -0.04 1.87 1.77 1svyA1 LYS 173 HB3 -0.07 0.02 0.02 -0.04 1.79 1.73 1svyA1 LYS 173 HG2 -0.04 0.12 -0.33 -0.04 1.46 1.17 1svyA1 LYS 173 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 1svyA1 LYS 173 HD2 -0.04 -0.03 0.13 -0.04 1.69 1.71 1svyA1 LYS 173 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.63 1svyA1 LYS 173 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 1svyA1 LYS 173 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1svyA1 VAL 174 H -0.05 0.20 0.19 -0.55 8.24 8.04 1svyA1 VAL 174 HA -0.09 0.43 1.14 -0.75 4.13 4.86 1svyA1 VAL 174 HB -0.05 -0.03 -0.16 -0.04 2.12 1.85 1svyA1 VAL 174 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.88 1svyA1 VAL 174 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 1svyA1 ALA 175 H -0.05 0.44 0.32 -0.55 8.40 8.57 1svyA1 ALA 175 HA -0.02 0.07 0.65 -0.75 4.34 4.29 1svyA1 ALA 175 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.35 1svyA1 GLU 176 H 0.01 0.11 0.19 -0.55 8.60 8.36 1svyA1 GLU 176 HA 0.05 0.17 0.72 -0.75 4.29 4.48 1svyA1 GLU 176 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 1svyA1 GLU 176 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 1svyA1 GLU 176 HG2 0.03 0.02 -0.10 -0.04 2.34 2.24 1svyA1 GLU 176 HG3 0.04 0.13 0.19 -0.04 2.34 2.65 1svyA1 VAL 177 H 0.07 0.67 0.41 -0.55 8.24 8.84 1svyA1 VAL 177 HA 0.08 0.13 0.77 -0.75 4.13 4.36 1svyA1 VAL 177 HB 0.14 0.05 0.10 -0.04 2.12 2.37 1svyA1 VAL 177 HG13 0.20 0.01 -0.18 -0.04 0.97 0.96 1svyA1 VAL 177 HG23 0.17 0.02 -0.23 -0.04 0.95 0.87 1svyA1 PRO 178 HA 0.02 0.03 0.50 -0.51 4.44 4.48 1svyA1 PRO 178 HB2 0.02 0.00 -0.04 -0.04 2.28 2.22 1svyA1 PRO 178 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1svyA1 PRO 178 HG2 0.04 0.04 0.05 -0.04 2.03 2.13 1svyA1 PRO 178 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 1svyA1 PRO 178 HD2 0.08 0.11 0.18 -0.04 3.68 4.02 1svyA1 PRO 178 HD3 0.08 0.12 0.20 -0.04 3.65 4.01 1svyA1 LEU 179 H 0.00 0.13 0.18 -0.55 8.37 8.14 1svyA1 LEU 179 HA -0.03 0.02 0.48 -0.75 4.35 4.06 1svyA1 LEU 179 HB2 -0.01 -0.07 0.07 -0.04 1.64 1.60 1svyA1 LEU 179 HB3 -0.01 -0.00 0.21 -0.04 1.64 1.79 1svyA1 LEU 179 HG -0.06 0.06 -0.21 -0.04 1.64 1.40 1svyA1 LEU 179 HD13 -0.06 -0.03 -0.30 -0.04 0.93 0.50 1svyA1 LEU 179 HD23 -0.02 0.05 -0.08 -0.04 0.89 0.81 1svyA1 ALA 180 H -0.08 0.39 0.28 -0.55 8.40 8.44 1svyA1 ALA 180 HA -0.07 0.31 0.56 -0.75 4.34 4.39 1svyA1 ALA 180 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.24 1svyA1 THR 181 H -0.06 0.58 0.23 -0.55 8.28 8.48 1svyA1 THR 181 HA -0.13 0.02 0.42 -0.75 4.39 3.95 1svyA1 THR 181 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 1svyA1 THR 181 HG23 0.13 -0.03 -0.10 -0.04 1.22 1.18 1svyA1 SER 182 H -0.05 0.10 -0.22 -0.55 8.46 7.75 1svyA1 SER 182 HA -0.03 0.13 0.37 -0.75 4.49 4.20 1svyA1 SER 182 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1svyA1 SER 182 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93 1svyA1 SER 183 H -0.10 0.40 -0.69 -0.55 8.46 7.52 1svyA1 SER 183 HA 0.03 0.08 0.62 -0.75 4.49 4.46 1svyA1 SER 183 HB2 -0.10 0.18 0.11 -0.04 3.95 4.10 1svyA1 SER 183 HB3 0.02 -0.12 0.01 -0.04 3.93 3.80 1svyA1 LEU 184 H -0.25 0.39 -0.17 -0.55 8.37 7.81 1svyA1 LEU 184 HA -1.21 0.05 0.45 -0.75 4.35 2.87 1svyA1 LEU 184 HB2 -0.28 0.06 0.02 -0.04 1.64 1.40 1svyA1 LEU 184 HB3 -0.70 -0.07 0.02 -0.04 1.64 0.84 1svyA1 LEU 184 HG -0.46 0.08 0.10 -0.04 1.64 1.33 1svyA1 LEU 184 HD13 -0.47 -0.01 -0.04 -0.04 0.93 0.37 1svyA1 LEU 184 HD23 -1.16 -0.01 -0.10 -0.04 0.89 -0.42 1svyA1 ASN 185 H 0.01 0.27 0.13 -0.55 8.53 8.39 1svyA1 ASN 185 HA 0.12 0.30 0.41 -0.75 4.76 4.83 1svyA1 ASN 185 HB2 0.17 -0.00 -0.46 -0.04 2.88 2.54 1svyA1 ASN 185 HB3 0.20 0.22 -0.51 -0.04 2.79 2.67 1svyA1 ASN 185 HD21 0.34 -0.05 -0.09 -0.04 7.03 7.18 1svyA1 ASN 185 HD22 0.31 0.23 -0.19 -0.04 7.74 8.05 1svyA1 SER 186 H 0.16 0.67 0.10 -0.55 8.46 8.85 1svyA1 SER 186 HA 0.27 0.06 0.54 -0.75 4.49 4.60 1svyA1 SER 186 HB2 0.12 0.14 0.15 -0.04 3.95 4.31 1svyA1 SER 186 HB3 0.12 -0.12 0.17 -0.04 3.93 4.06 1svyA1 GLY 187 H 0.19 0.07 -0.36 -0.55 8.43 7.78 1svyA1 GLY 187 HA2 0.10 0.10 0.49 -0.51 4.01 4.18 1svyA1 GLY 187 HA3 0.12 0.01 0.26 -0.51 4.01 3.88 1svyA1 ASP 188 H 0.27 0.23 -0.17 -0.55 8.40 8.18 1svyA1 ASP 188 HA 0.06 0.12 1.03 -0.75 4.63 5.09 1svyA1 ASP 188 HB2 0.03 0.04 0.05 -0.04 2.71 2.79 1svyA1 ASP 188 HB3 -0.01 0.38 0.33 -0.04 2.70 3.36 1svyA1 CYS 189 H -0.12 0.61 0.43 -0.55 8.50 8.87 1svyA1 CYS 189 HA 0.19 0.26 1.14 -0.75 4.58 5.41 1svyA1 CYS 189 HB2 -0.05 -0.03 0.08 -0.04 2.97 2.92 1svyA1 CYS 189 HB3 -0.00 0.05 0.05 -0.04 2.97 3.03 1svyA1 PHE 190 H 0.34 0.64 0.44 -0.55 8.34 9.20 1svyA1 PHE 190 HA 0.07 0.27 1.09 -0.75 4.62 5.29 1svyA1 PHE 190 HB2 0.11 -0.07 0.06 -0.04 3.15 3.21 1svyA1 PHE 190 HB3 0.03 0.04 0.02 -0.04 3.06 3.11 1svyA1 PHE 190 HD2 0.11 0.05 -0.21 -0.04 7.28 7.19 1svyA1 PHE 190 HE2 -0.26 0.11 -0.10 -0.04 7.38 7.09 1svyA1 PHE 190 HZ -0.51 0.01 -0.02 -0.04 7.32 6.76 1svyA1 LEU 191 H 0.16 0.53 0.31 -0.55 8.37 8.83 1svyA1 LEU 191 HA 0.10 0.33 1.02 -0.75 4.35 5.04 1svyA1 LEU 191 HB2 0.05 -0.08 0.15 -0.04 1.64 1.73 1svyA1 LEU 191 HB3 0.05 0.02 -0.08 -0.04 1.64 1.59 1svyA1 LEU 191 HG 0.02 -0.08 -0.23 -0.04 1.64 1.31 1svyA1 LEU 191 HD13 -0.00 0.05 -0.08 -0.04 0.93 0.86 1svyA1 LEU 191 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 1svyA1 LEU 192 H 0.24 0.74 0.26 -0.55 8.37 9.06 1svyA1 LEU 192 HA 0.11 0.19 0.94 -0.75 4.35 4.84 1svyA1 LEU 192 HB2 0.25 -0.02 0.07 -0.04 1.64 1.90 1svyA1 LEU 192 HB3 0.39 -0.12 0.23 -0.04 1.64 2.10 1svyA1 LEU 192 HG -0.06 0.02 -0.10 -0.04 1.64 1.45 1svyA1 LEU 192 HD13 -0.37 -0.03 -0.08 -0.04 0.93 0.41 1svyA1 LEU 192 HD23 0.10 0.04 -0.27 -0.04 0.89 0.72 1svyA1 ASP 193 H 0.08 0.61 0.23 -0.55 8.40 8.78 1svyA1 ASP 193 HA 0.08 0.03 0.79 -0.75 4.63 4.77 1svyA1 ASP 193 HB2 0.04 -0.04 0.01 -0.04 2.71 2.67 1svyA1 ASP 193 HB3 0.04 0.03 0.20 -0.04 2.70 2.93 1svyA1 ALA 194 H 0.12 0.60 0.31 -0.55 8.40 8.88 1svyA1 ALA 194 HA 0.10 0.15 0.73 -0.75 4.34 4.57 1svyA1 ALA 194 HB3 0.20 0.01 0.09 -0.04 1.41 1.67 1svyA1 GLY 195 H 0.07 0.09 -0.30 -0.55 8.43 7.75 1svyA1 GLY 195 HA2 0.08 0.21 0.25 -0.51 4.01 4.04 1svyA1 GLY 195 HA3 0.33 0.13 0.78 -0.51 4.01 4.74 1svyA1 LEU 196 H 0.15 0.29 0.02 -0.55 8.37 8.27 1svyA1 LEU 196 HA 0.09 0.18 0.52 -0.75 4.35 4.38 1svyA1 LEU 196 HB2 0.01 -0.01 0.03 -0.04 1.64 1.64 1svyA1 LEU 196 HB3 -0.00 0.02 0.07 -0.04 1.64 1.68 1svyA1 LEU 196 HG -0.12 -0.02 -0.00 -0.04 1.64 1.46 1svyA1 LEU 196 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 1svyA1 LEU 196 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 1svyA1 THR 197 H 0.04 0.11 -0.34 -0.55 8.28 7.54 1svyA1 THR 197 HA -0.11 0.31 0.92 -0.75 4.39 4.76 1svyA1 THR 197 HB -0.09 -0.06 -0.03 -0.04 4.32 4.10 1svyA1 THR 197 HG23 -0.69 -0.01 -0.21 -0.04 1.22 0.28 1svyA1 ILE 198 H -0.18 0.80 0.32 -0.55 8.25 8.64 1svyA1 ILE 198 HA -0.01 0.16 1.04 -0.75 4.18 4.63 1svyA1 ILE 198 HB -0.06 -0.02 0.08 -0.04 1.89 1.85 1svyA1 ILE 198 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 1svyA1 ILE 198 HG13 -0.02 -0.04 -0.45 -0.04 1.21 0.66 1svyA1 ILE 198 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 1svyA1 ILE 198 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 1svyA1 TYR 199 H 0.23 0.70 0.26 -0.55 8.29 8.93 1svyA1 TYR 199 HA -0.01 0.20 1.01 -0.75 4.56 5.00 1svyA1 TYR 199 HB2 0.29 -0.05 0.19 -0.04 3.06 3.45 1svyA1 TYR 199 HB3 0.17 0.01 -0.04 -0.04 2.98 3.07 1svyA1 TYR 199 HD2 0.25 0.11 -0.02 -0.04 7.15 7.45 1svyA1 TYR 199 HE2 0.10 0.01 -0.11 -0.04 6.85 6.81 1svyA1 GLN 200 H -0.28 0.97 0.44 -0.55 8.47 9.06 1svyA1 GLN 200 HA -0.07 0.29 1.18 -0.75 4.36 5.01 1svyA1 GLN 200 HB2 -0.10 -0.01 -0.02 -0.04 2.15 1.99 1svyA1 GLN 200 HB3 -0.21 -0.05 0.24 -0.04 2.02 1.96 1svyA1 GLN 200 HG2 -0.15 -0.03 -0.34 -0.04 2.40 1.84 1svyA1 GLN 200 HG3 -0.06 0.06 -0.05 -0.04 2.39 2.30 1svyA1 GLN 200 HE21 -0.06 0.05 -0.03 -0.04 6.97 6.89 1svyA1 GLN 200 HE22 -0.08 -0.02 -0.09 -0.04 7.69 7.46 1svyA1 PHE 201 H 0.06 0.63 0.32 -0.55 8.34 8.79 1svyA1 PHE 201 HA -0.56 0.23 0.88 -0.75 4.62 4.41 1svyA1 PHE 201 HB2 -0.38 -0.03 -0.07 -0.04 3.15 2.63 1svyA1 PHE 201 HB3 0.09 -0.04 0.15 -0.04 3.06 3.21 1svyA1 PHE 201 HD2 0.14 -0.08 -0.14 -0.04 7.28 7.16 1svyA1 PHE 201 HE2 0.23 0.04 -0.09 -0.04 7.38 7.52 1svyA1 PHE 201 HZ 0.18 -0.05 -0.09 -0.04 7.32 7.32 1svyA1 ASN 202 H -0.38 0.73 0.43 -0.55 8.53 8.77 1svyA1 ASN 202 HA -0.07 0.02 0.94 -0.75 4.76 4.89 1svyA1 ASN 202 HB2 -0.17 -0.00 -0.06 -0.04 2.88 2.61 1svyA1 ASN 202 HB3 -0.10 0.07 -0.07 -0.04 2.79 2.65 1svyA1 ASN 202 HD21 -0.09 -0.03 -0.07 -0.04 7.03 6.80 1svyA1 ASN 202 HD22 -0.09 -0.02 -0.06 -0.04 7.74 7.53 1svyA1 GLY 203 H 0.06 0.49 0.33 -0.55 8.43 8.77 1svyA1 GLY 203 HA2 -0.10 -0.04 0.49 -0.51 4.01 3.85 1svyA1 GLY 203 HA3 0.15 0.08 0.29 -0.51 4.01 4.02 1svyA1 SER 204 H 0.02 0.05 0.30 -0.55 8.46 8.28 1svyA1 SER 204 HA -0.03 0.10 0.46 -0.75 4.49 4.26 1svyA1 SER 204 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1svyA1 SER 204 HB3 0.01 -0.04 0.19 -0.04 3.93 4.06 1svyA1 LYS 205 H 0.06 0.61 -0.05 -0.55 8.42 8.48 1svyA1 LYS 205 HA 0.02 0.19 0.85 -0.75 4.32 4.62 1svyA1 LYS 205 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.84 1svyA1 LYS 205 HB3 0.04 -0.05 0.17 -0.04 1.79 1.91 1svyA1 LYS 205 HG2 0.05 -0.06 -0.10 -0.04 1.46 1.31 1svyA1 LYS 205 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.40 1svyA1 LYS 205 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1svyA1 LYS 205 HD3 0.03 0.17 -0.07 -0.04 1.68 1.76 1svyA1 LYS 205 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 1svyA1 LYS 205 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1svyA1 SER 206 H 0.02 0.41 -0.48 -0.55 8.46 7.87 1svyA1 SER 206 HA 0.04 0.31 0.46 -0.75 4.49 4.54 1svyA1 SER 206 HB2 0.01 -0.19 -0.09 -0.04 3.95 3.64 1svyA1 SER 206 HB3 0.05 0.08 -0.21 -0.04 3.93 3.81 1svyA1 SER 207 H 0.00 0.00 0.20 -0.55 8.46 8.12 1svyA1 SER 207 HA -0.00 0.31 0.68 -0.75 4.49 4.72 1svyA1 SER 207 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 1svyA1 SER 207 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 1svyA1 PRO 208 HA -0.02 0.12 0.47 -0.51 4.44 4.50 1svyA1 PRO 208 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1svyA1 PRO 208 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1svyA1 PRO 208 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1svyA1 PRO 208 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 1svyA1 PRO 208 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1svyA1 PRO 208 HD3 -0.00 0.25 0.22 -0.04 3.65 4.07 1svyA1 GLN 209 H -0.01 0.17 -0.13 -0.55 8.47 7.95 1svyA1 GLN 209 HA -0.02 0.09 0.39 -0.75 4.36 4.07 1svyA1 GLN 209 HB2 -0.01 0.21 0.12 -0.04 2.15 2.42 1svyA1 GLN 209 HB3 -0.02 -0.04 -0.07 -0.04 2.02 1.85 1svyA1 GLN 209 HG2 -0.01 0.28 0.13 -0.04 2.40 2.76 1svyA1 GLN 209 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1svyA1 GLN 209 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.96 1svyA1 GLN 209 HE22 -0.01 0.06 0.06 -0.04 7.69 7.76 1svyA1 GLU 210 H -0.02 0.09 -0.36 -0.55 8.60 7.76 1svyA1 GLU 210 HA -0.04 0.05 0.36 -0.75 4.29 3.91 1svyA1 GLU 210 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1svyA1 GLU 210 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.92 1svyA1 GLU 210 HG2 -0.05 0.08 -0.25 -0.04 2.34 2.08 1svyA1 GLU 210 HG3 -0.03 0.07 -0.15 -0.04 2.34 2.18 1svyA1 LYS 211 H -0.02 0.50 -0.16 -0.55 8.42 8.18 1svyA1 LYS 211 HA -0.04 0.02 0.36 -0.75 4.32 3.92 1svyA1 LYS 211 HB2 -0.03 0.08 0.12 -0.04 1.87 2.01 1svyA1 LYS 211 HB3 -0.03 -0.02 -0.05 -0.04 1.79 1.64 1svyA1 LYS 211 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.29 1svyA1 LYS 211 HG3 -0.03 0.10 -0.10 -0.04 1.46 1.39 1svyA1 LYS 211 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.47 1svyA1 LYS 211 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.50 1svyA1 LYS 211 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1svyA1 LYS 211 HE3 -0.05 -0.01 -0.12 -0.04 2.99 2.77 1svyA1 ASN 212 H -0.02 0.59 -0.19 -0.55 8.53 8.36 1svyA1 ASN 212 HA -0.02 0.02 0.36 -0.75 4.76 4.36 1svyA1 ASN 212 HB2 -0.02 0.09 0.14 -0.04 2.88 3.04 1svyA1 ASN 212 HB3 -0.02 -0.03 -0.03 -0.04 2.79 2.66 1svyA1 ASN 212 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.89 1svyA1 ASN 212 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 1svyA1 LYS 213 H -0.03 0.53 -0.24 -0.55 8.42 8.13 1svyA1 LYS 213 HA -0.03 0.02 0.38 -0.75 4.32 3.94 1svyA1 LYS 213 HB2 -0.03 0.08 0.05 -0.04 1.87 1.92 1svyA1 LYS 213 HB3 -0.04 0.05 0.06 -0.04 1.79 1.82 1svyA1 LYS 213 HG2 -0.04 -0.00 -0.36 -0.04 1.46 1.01 1svyA1 LYS 213 HG3 -0.04 -0.04 -0.32 -0.04 1.46 1.02 1svyA1 LYS 213 HD2 -0.03 -0.06 -0.07 -0.04 1.69 1.49 1svyA1 LYS 213 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1svyA1 LYS 213 HE2 -0.03 0.11 -0.08 -0.04 2.99 2.95 1svyA1 LYS 213 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.80 1svyA1 ALA 214 H -0.03 0.68 -0.15 -0.55 8.40 8.35 1svyA1 ALA 214 HA -0.03 -0.02 0.30 -0.75 4.34 3.83 1svyA1 ALA 214 HB3 -0.03 0.03 0.00 -0.04 1.41 1.37 1svyA1 ALA 215 H -0.03 0.61 -0.23 -0.55 8.40 8.20 1svyA1 ALA 215 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 1svyA1 ALA 215 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1svyA1 GLU 216 H -0.02 0.58 -0.24 -0.55 8.60 8.37 1svyA1 GLU 216 HA -0.02 -0.01 0.41 -0.75 4.29 3.92 1svyA1 GLU 216 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1svyA1 GLU 216 HB3 -0.02 0.13 0.21 -0.04 1.99 2.27 1svyA1 GLU 216 HG2 -0.02 -0.01 -0.32 -0.04 2.34 1.95 1svyA1 GLU 216 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1svyA1 VAL 217 H -0.02 0.63 -0.14 -0.55 8.24 8.16 1svyA1 VAL 217 HA -0.02 0.02 0.41 -0.75 4.13 3.78 1svyA1 VAL 217 HB -0.02 0.10 0.09 -0.04 2.12 2.25 1svyA1 VAL 217 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1svyA1 VAL 217 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.90 1svyA1 ALA 218 H -0.02 0.61 -0.17 -0.55 8.40 8.27 1svyA1 ALA 218 HA -0.01 -0.01 0.33 -0.75 4.34 3.89 1svyA1 ALA 218 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1svyA1 ARG 219 H -0.02 0.58 -0.19 -0.55 8.46 8.27 1svyA1 ARG 219 HA -0.02 0.03 0.40 -0.75 4.34 3.99 1svyA1 ARG 219 HB2 -0.02 0.12 0.15 -0.04 1.90 2.11 1svyA1 ARG 219 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.66 1svyA1 ARG 219 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 1svyA1 ARG 219 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 1svyA1 ARG 219 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1svyA1 ARG 219 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1svyA1 ALA 220 H -0.01 0.48 -0.25 -0.55 8.40 8.07 1svyA1 ALA 220 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 1svyA1 ALA 220 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 1svyA1 ILE 221 H -0.01 0.58 -0.14 -0.55 8.25 8.13 1svyA1 ILE 221 HA -0.01 0.02 0.42 -0.75 4.18 3.84 1svyA1 ILE 221 HB -0.01 0.08 0.12 -0.04 1.89 2.04 1svyA1 ILE 221 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 1svyA1 ILE 221 HG13 -0.01 0.07 0.02 -0.04 1.21 1.25 1svyA1 ILE 221 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1svyA1 ILE 221 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 1svyA1 ASP 222 H -0.01 0.62 -0.15 -0.55 8.40 8.31 1svyA1 ASP 222 HA -0.00 0.04 0.28 -0.75 4.63 4.20 1svyA1 ASP 222 HB2 -0.01 0.03 0.02 -0.04 2.71 2.71 1svyA1 ASP 222 HB3 -0.01 0.09 0.12 -0.04 2.70 2.86 1svyA1 ALA 223 H -0.01 0.64 -0.22 -0.55 8.40 8.27 1svyA1 ALA 223 HA -0.00 -0.03 0.40 -0.75 4.34 3.95 1svyA1 ALA 223 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1svyA1 GLU 224 H -0.01 0.62 -0.07 -0.55 8.60 8.59 1svyA1 GLU 224 HA -0.01 -0.03 0.43 -0.75 4.29 3.93 1svyA1 GLU 224 HB2 -0.02 0.14 0.19 -0.04 2.09 2.36 1svyA1 GLU 224 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.92 1svyA1 GLU 224 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.29 1svyA1 GLU 224 HG3 -0.01 0.13 0.08 -0.04 2.34 2.49 1svyA1 ARG 225 H -0.00 0.45 -0.46 -0.55 8.46 7.89 1svyA1 ARG 225 HA 0.01 0.11 0.67 -0.75 4.34 4.37 1svyA1 ARG 225 HB2 0.01 0.09 0.10 -0.04 1.90 2.06 1svyA1 ARG 225 HB3 0.04 -0.10 0.18 -0.04 1.80 1.88 1svyA1 ARG 225 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1svyA1 ARG 225 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1svyA1 ARG 225 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1svyA1 ARG 225 HD3 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1svyA1 LYS 226 H 0.00 0.46 -0.70 -0.55 8.42 7.63 1svyA1 LYS 226 HA 0.00 0.06 0.35 -0.75 4.32 3.98 1svyA1 LYS 226 HB2 0.01 0.05 -0.11 -0.04 1.87 1.78 1svyA1 LYS 226 HB3 0.01 -0.07 0.19 -0.04 1.79 1.88 1svyA1 LYS 226 HG2 0.01 0.17 -0.04 -0.04 1.46 1.56 1svyA1 LYS 226 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.34 1svyA1 LYS 226 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 1svyA1 LYS 226 HD3 0.00 0.03 0.07 -0.04 1.68 1.74 1svyA1 LYS 226 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 1svyA1 LYS 226 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 1svyA1 GLY 227 H 0.00 0.70 -0.21 -0.55 8.43 8.37 1svyA1 GLY 227 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.65 1svyA1 GLY 227 HA3 0.00 -0.00 0.41 -0.51 4.01 3.91 1svyA1 LEU 228 H 0.02 0.54 -0.29 -0.55 8.37 8.08 1svyA1 LEU 228 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 1svyA1 LEU 228 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1svyA1 LEU 228 HB3 0.06 0.04 0.10 -0.04 1.64 1.79 1svyA1 LEU 228 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 1svyA1 LEU 228 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1svyA1 LEU 228 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1svyA1 PRO 229 HA 0.01 0.25 0.52 -0.51 4.44 4.71 1svyA1 PRO 229 HB2 -0.01 -0.09 -0.27 -0.04 2.28 1.88 1svyA1 PRO 229 HB3 0.01 0.01 -0.26 -0.04 2.02 1.74 1svyA1 PRO 229 HG2 0.01 -0.05 -0.12 -0.04 2.03 1.83 1svyA1 PRO 229 HG3 0.05 0.16 0.01 -0.04 2.03 2.20 1svyA1 PRO 229 HD2 0.01 -0.01 -0.18 -0.04 3.68 3.46 1svyA1 PRO 229 HD3 0.03 0.16 0.11 -0.04 3.65 3.92 1svyA1 LYS 230 H -0.04 0.60 0.43 -0.55 8.42 8.86 1svyA1 LYS 230 HA -0.03 0.15 0.81 -0.75 4.32 4.49 1svyA1 LYS 230 HB2 -0.07 -0.12 0.12 -0.04 1.87 1.75 1svyA1 LYS 230 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1svyA1 LYS 230 HG2 -0.02 0.17 -0.04 -0.04 1.46 1.53 1svyA1 LYS 230 HG3 -0.02 -0.00 0.09 -0.04 1.46 1.48 1svyA1 LYS 230 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.58 1svyA1 LYS 230 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 1svyA1 LYS 230 HE2 -0.01 0.08 0.02 -0.04 2.99 3.04 1svyA1 LYS 230 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.88 1svyA1 VAL 231 H -0.05 0.22 0.14 -0.55 8.24 8.01 1svyA1 VAL 231 HA -0.11 0.25 1.13 -0.75 4.13 4.65 1svyA1 VAL 231 HB -0.04 -0.03 0.07 -0.04 2.12 2.08 1svyA1 VAL 231 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.67 1svyA1 VAL 231 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 1svyA1 GLU 232 H -0.14 0.73 0.38 -0.55 8.60 9.02 1svyA1 GLU 232 HA 0.01 0.16 0.93 -0.75 4.29 4.64 1svyA1 GLU 232 HB2 0.11 -0.06 0.12 -0.04 2.09 2.21 1svyA1 GLU 232 HB3 0.26 0.02 0.02 -0.04 1.99 2.24 1svyA1 GLU 232 HG2 -0.07 0.00 -0.45 -0.04 2.34 1.79 1svyA1 GLU 232 HG3 -0.19 -0.02 -0.13 -0.04 2.34 1.96 1svyA1 VAL 233 H 0.02 0.25 0.20 -0.55 8.24 8.16 1svyA1 VAL 233 HA -0.35 0.26 1.12 -0.75 4.13 4.40 1svyA1 VAL 233 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 1svyA1 VAL 233 HG13 -0.13 -0.00 -0.04 -0.04 0.97 0.75 1svyA1 VAL 233 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.65 1svyA1 PHE 234 H -0.64 0.76 0.29 -0.55 8.34 8.20 1svyA1 PHE 234 HA -0.07 0.16 0.50 -0.75 4.62 4.46 1svyA1 PHE 234 HB2 -0.09 -0.03 0.05 -0.04 3.15 3.03 1svyA1 PHE 234 HB3 -0.06 0.10 -0.07 -0.04 3.06 2.99 1svyA1 PHE 234 HD2 -0.13 0.03 -0.27 -0.04 7.28 6.87 1svyA1 PHE 234 HE2 -0.45 -0.01 -0.14 -0.04 7.38 6.73 1svyA1 PHE 234 HZ -1.25 -0.03 -0.17 -0.04 7.32 5.83 1svyA1 GLU 236 HA -0.24 -0.04 0.14 -0.75 4.29 3.40 1svyA1 GLU 236 HB2 -0.52 0.02 0.12 -0.04 2.09 1.66 1svyA1 GLU 236 HB3 -0.12 -0.06 0.22 -0.04 1.99 1.98 1svyA1 GLU 236 HG2 0.11 0.04 -0.32 -0.04 2.34 2.14 1svyA1 GLU 236 HG3 0.35 0.02 -0.00 -0.04 2.34 2.66 1svyA1 THR 237 H -0.02 0.20 0.18 -0.55 8.28 8.09 1svyA1 THR 237 HA 0.07 0.21 0.71 -0.75 4.39 4.62 1svyA1 THR 237 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 1svyA1 THR 237 HG23 0.03 -0.00 0.04 -0.04 1.22 1.24 1svyA1 ASP 238 H 0.04 0.10 -0.26 -0.55 8.40 7.73 1svyA1 ASP 238 HA 0.03 0.04 0.42 -0.75 4.63 4.36 1svyA1 ASP 238 HB2 0.05 0.04 0.04 -0.04 2.71 2.80 1svyA1 ASP 238 HB3 0.02 -0.14 -0.03 -0.04 2.70 2.50 1svyA1 SER 239 H 0.02 0.11 0.18 -0.55 8.46 8.22 1svyA1 SER 239 HA 0.03 0.23 0.68 -0.75 4.49 4.67 1svyA1 SER 239 HB2 0.02 0.02 0.15 -0.04 3.95 4.09 1svyA1 SER 239 HB3 0.02 0.04 0.12 -0.04 3.93 4.06 1svyA1 ASP 240 H 0.00 0.01 -0.22 -0.55 8.40 7.64 1svyA1 ASP 240 HA 0.00 0.30 0.90 -0.75 4.63 5.08 1svyA1 ASP 240 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 1svyA1 ASP 240 HB3 0.01 0.01 -0.08 -0.04 2.70 2.59 1svyA1 ILE 241 H -0.04 0.21 -0.34 -0.55 8.25 7.54 1svyA1 ILE 241 HA -0.64 0.07 0.38 -0.75 4.18 3.24 1svyA1 ILE 241 HB 0.08 0.02 -0.04 -0.04 1.89 1.91 1svyA1 ILE 241 HG12 -0.59 -0.05 -0.08 -0.04 1.49 0.73 1svyA1 ILE 241 HG13 -0.08 -0.01 -0.13 -0.04 1.21 0.95 1svyA1 ILE 241 HG23 -1.10 0.02 -0.18 -0.04 0.93 -0.38 1svyA1 ILE 241 HD13 0.18 0.01 -0.10 -0.04 0.88 0.92 1svyA1 PRO 242 HA -0.01 0.09 0.47 -0.51 4.44 4.48 1svyA1 PRO 242 HB2 0.07 -0.16 -0.01 -0.04 2.28 2.14 1svyA1 PRO 242 HB3 0.08 0.11 0.09 -0.04 2.02 2.26 1svyA1 PRO 242 HG2 0.04 -0.04 0.04 -0.04 2.03 2.03 1svyA1 PRO 242 HG3 0.23 0.10 0.04 -0.04 2.03 2.36 1svyA1 PRO 242 HD2 -1.12 0.06 0.14 -0.04 3.68 2.71 1svyA1 PRO 242 HD3 -0.21 0.27 0.19 -0.04 3.65 3.87 1svyA1 ALA 243 H 0.06 0.21 0.16 -0.55 8.40 8.28 1svyA1 ALA 243 HA 0.26 0.11 0.37 -0.75 4.34 4.32 1svyA1 ALA 243 HB3 0.08 0.03 0.08 -0.04 1.41 1.57 1svyA1 GLU 244 H 0.03 0.10 -0.27 -0.55 8.60 7.92 1svyA1 GLU 244 HA 0.00 0.07 0.33 -0.75 4.29 3.94 1svyA1 GLU 244 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 1svyA1 GLU 244 HB3 0.06 0.03 -0.06 -0.04 1.99 1.98 1svyA1 GLU 244 HG2 0.14 0.05 -0.04 -0.04 2.34 2.45 1svyA1 GLU 244 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 1svyA1 PHE 245 H -0.18 0.33 -0.45 -0.55 8.34 7.48 1svyA1 PHE 245 HA -0.74 0.07 0.33 -0.75 4.62 3.52 1svyA1 PHE 245 HB2 -0.70 -0.04 0.01 -0.04 3.15 2.37 1svyA1 PHE 245 HB3 -0.72 0.25 0.04 -0.04 3.06 2.58 1svyA1 PHE 245 HD2 -1.25 -0.01 -0.13 -0.04 7.28 5.86 1svyA1 PHE 245 HE2 -0.98 0.01 -0.13 -0.04 7.38 6.24 1svyA1 PHE 245 HZ -0.76 0.01 -0.12 -0.04 7.32 6.40 1svyA1 TRP 246 H -0.12 0.26 -0.19 -0.55 7.97 7.38 1svyA1 TRP 246 HA -0.34 0.08 0.26 -0.75 4.62 3.87 1svyA1 TRP 246 HB2 -0.05 0.12 0.08 -0.04 3.23 3.34 1svyA1 TRP 246 HB3 -0.08 -0.12 -0.10 -0.04 3.23 2.88 1svyA1 TRP 246 HD1 0.01 0.01 -0.11 -0.04 7.22 7.10 1svyA1 TRP 246 HE1 0.03 0.04 -0.12 -0.04 10.20 10.11 1svyA1 TRP 246 HE3 -0.18 0.03 -0.15 -0.04 7.59 7.25 1svyA1 TRP 246 HZ2 0.21 0.07 -0.05 -0.04 7.44 7.63 1svyA1 TRP 246 HZ3 -0.12 0.05 -0.04 -0.04 7.13 6.98 1svyA1 TRP 246 HH2 0.15 0.02 -0.04 -0.04 7.19 7.28 1svyA1 LYS 247 H 0.05 0.53 -0.18 -0.55 8.42 8.27 1svyA1 LYS 247 HA 0.03 0.00 0.32 -0.75 4.32 3.92 1svyA1 LYS 247 HB2 0.03 -0.02 0.02 -0.04 1.87 1.87 1svyA1 LYS 247 HB3 -0.01 0.05 0.11 -0.04 1.79 1.91 1svyA1 LYS 247 HG2 -0.00 0.05 -0.27 -0.04 1.46 1.20 1svyA1 LYS 247 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1svyA1 LYS 247 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1svyA1 LYS 247 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 1svyA1 LYS 247 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1svyA1 LYS 247 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1svyA1 LEU 248 H -0.12 0.60 -0.19 -0.55 8.37 8.12 1svyA1 LEU 248 HA -0.05 0.05 0.41 -0.75 4.35 4.00 1svyA1 LEU 248 HB2 -0.20 0.10 0.08 -0.04 1.64 1.58 1svyA1 LEU 248 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 1svyA1 LEU 248 HG -0.03 -0.00 0.06 -0.04 1.64 1.62 1svyA1 LEU 248 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 1svyA1 LEU 248 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1svyA1 LEU 249 H -0.21 0.27 -0.53 -0.55 8.37 7.35 1svyA1 LEU 249 HA -0.16 0.10 0.39 -0.75 4.35 3.93 1svyA1 LEU 249 HB2 -0.24 0.07 0.02 -0.04 1.64 1.45 1svyA1 LEU 249 HB3 -0.18 -0.17 -0.02 -0.04 1.64 1.24 1svyA1 LEU 249 HG -0.66 0.09 -0.14 -0.04 1.64 0.88 1svyA1 LEU 249 HD13 -1.27 -0.03 -0.17 -0.04 0.93 -0.58 1svyA1 LEU 249 HD23 -0.29 0.01 -0.31 -0.04 0.89 0.26 1svyA1 GLY 250 H -0.05 0.42 -0.54 -0.55 8.43 7.71 1svyA1 GLY 250 HA2 -0.02 0.03 0.30 -0.51 4.01 3.80 1svyA1 GLY 250 HA3 -0.03 0.06 0.64 -0.51 4.01 4.17 1svyA1 GLY 251 H 0.03 0.52 -0.14 -0.55 8.43 8.29 1svyA1 GLY 251 HA2 0.02 -0.12 0.21 -0.51 4.01 3.61 1svyA1 GLY 251 HA3 -0.02 0.23 0.85 -0.51 4.01 4.56 1svyA1 LYS 252 H -0.09 0.06 0.05 -0.55 8.42 7.88 1svyA1 LYS 252 HA -0.50 0.06 0.45 -0.75 4.32 3.57 1svyA1 LYS 252 HB2 -1.31 -0.04 0.06 -0.04 1.87 0.55 1svyA1 LYS 252 HB3 -0.43 -0.03 0.11 -0.04 1.79 1.40 1svyA1 LYS 252 HG2 -0.53 -0.03 -0.14 -0.04 1.46 0.72 1svyA1 LYS 252 HG3 -0.83 0.10 -0.21 -0.04 1.46 0.47 1svyA1 LYS 252 HD2 -2.92 -0.04 -0.03 -0.04 1.69 -1.34 1svyA1 LYS 252 HD3 -0.72 -0.00 -0.05 -0.04 1.68 0.87 1svyA1 LYS 252 HE2 -0.56 -0.02 -0.09 -0.04 2.99 2.28 1svyA1 LYS 252 HE3 -1.59 0.03 -0.01 -0.04 2.99 1.38 1svyA1 GLY 253 H -0.51 0.27 0.18 -0.55 8.43 7.83 1svyA1 GLY 253 HA2 -0.19 0.07 0.45 -0.51 4.01 3.83 1svyA1 GLY 253 HA3 -0.13 0.09 0.23 -0.51 4.01 3.69 1svyA1 ALA 254 H -0.08 0.11 0.09 -0.55 8.40 7.97 1svyA1 ALA 254 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1svyA1 ALA 254 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1svyA1 ILE 255 H 0.04 0.09 0.15 -0.55 8.25 7.98 1svyA1 ILE 255 HA 0.03 0.20 0.55 -0.75 4.18 4.21 1svyA1 ILE 255 HB 0.15 -0.06 0.03 -0.04 1.89 1.96 1svyA1 ILE 255 HG12 0.19 0.03 0.01 -0.04 1.49 1.68 1svyA1 ILE 255 HG13 0.32 -0.03 -0.08 -0.04 1.21 1.38 1svyA1 ILE 255 HG23 0.13 0.07 -0.39 -0.04 0.93 0.70 1svyA1 ILE 255 HD13 0.11 0.01 -0.19 -0.04 0.88 0.77 1svyA1 ALA 256 H 0.04 0.36 0.11 -0.55 8.40 8.35 1svyA1 ALA 256 HA 0.04 0.02 0.48 -0.75 4.34 4.13 1svyA1 ALA 256 HB3 0.05 0.05 0.16 -0.04 1.41 1.63 1svyA1 ALA 257 H 0.05 0.16 0.21 -0.55 8.40 8.28 1svyA1 ALA 257 HA 0.08 0.05 0.48 -0.75 4.34 4.19 1svyA1 ALA 257 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1svyA1 LYS 258 H 0.08 0.22 -0.09 -0.55 8.42 8.07 1svyA1 LYS 258 HA 0.14 0.07 0.69 -0.75 4.32 4.47 1svyA1 LYS 258 HB2 0.09 -0.03 -0.03 -0.04 1.87 1.86 1svyA1 LYS 258 HB3 0.08 0.08 -0.02 -0.04 1.79 1.89 1svyA1 LYS 258 HG2 0.06 -0.08 -0.01 -0.04 1.46 1.38 1svyA1 LYS 258 HG3 0.05 0.06 -0.08 -0.04 1.46 1.44 1svyA1 LYS 258 HD2 0.04 0.04 -0.09 -0.04 1.69 1.65 1svyA1 LYS 258 HD3 0.06 0.05 -0.34 -0.04 1.68 1.41 1svyA1 LYS 258 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 1svyA1 LYS 258 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 1svyA1 HIS 259 H 0.24 0.11 -0.01 -0.55 8.41 8.21 1svyA1 HIS 259 HA 0.12 0.27 0.37 -0.75 4.63 4.64 1svyA1 HIS 259 HB2 0.28 0.00 -0.02 -0.04 3.26 3.49 1svyA1 HIS 259 HB3 0.16 -0.05 0.05 -0.04 3.20 3.32 1svyA1 HIS 259 HD2 0.18 0.14 -0.01 -0.04 6.97 7.24 1svyA1 HIS 259 HE1 0.07 -0.00 -0.01 -0.04 7.75 7.76