============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 15 0.900 -35.211 46.527 -45.597 -99.200 -91.000 HIS 60 0.900 -4.244 26.333 17.072 -99.200 -91.000 TYR 72 0.840 -0.247 31.520 6.179 -99.200 -91.000 PHE 82 1.000 0.265 44.377 -8.045 -99.200 -91.000 TYR 112 0.840 -1.051 30.384 10.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nafA1 ASP 171 HA -0.00 0.07 0.22 -0.75 4.63 4.17 1nafA1 ASP 171 HB2 -0.00 -0.09 0.08 -0.04 2.71 2.65 1nafA1 ASP 171 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 1nafA1 GLU 172 H -0.00 0.12 0.18 -0.55 8.60 8.35 1nafA1 GLU 172 HA -0.00 0.22 0.83 -0.75 4.29 4.59 1nafA1 GLU 172 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 1nafA1 GLU 172 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 1nafA1 GLU 172 HG2 -0.00 0.01 0.00 -0.04 2.34 2.32 1nafA1 GLU 172 HG3 -0.00 -0.01 -0.14 -0.04 2.34 2.15 1nafA1 GLU 173 H -0.00 0.11 0.13 -0.55 8.60 8.29 1nafA1 GLU 173 HA -0.00 0.12 0.56 -0.75 4.29 4.21 1nafA1 GLU 173 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 1nafA1 GLU 173 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.99 1nafA1 GLU 173 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1nafA1 GLU 173 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 1nafA1 LYS 174 H -0.00 0.14 -0.09 -0.55 8.42 7.91 1nafA1 LYS 174 HA -0.00 0.07 0.35 -0.75 4.32 3.99 1nafA1 LYS 174 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 1nafA1 LYS 174 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.75 1nafA1 LYS 174 HG2 -0.00 0.06 -0.09 -0.04 1.46 1.39 1nafA1 LYS 174 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 1nafA1 LYS 174 HD2 -0.00 0.05 0.03 -0.04 1.69 1.72 1nafA1 LYS 174 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1nafA1 LYS 174 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1nafA1 LYS 174 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 1nafA1 SER 175 H -0.00 -0.10 -0.92 -0.55 8.46 6.89 1nafA1 SER 175 HA -0.00 0.08 0.40 -0.75 4.49 4.21 1nafA1 SER 175 HB2 -0.00 0.19 0.12 -0.04 3.95 4.21 1nafA1 SER 175 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 1nafA1 LYS 176 H -0.00 0.52 -0.04 -0.55 8.42 8.34 1nafA1 LYS 176 HA 0.00 -0.02 0.24 -0.75 4.32 3.79 1nafA1 LYS 176 HB2 0.00 0.08 0.18 -0.04 1.87 2.09 1nafA1 LYS 176 HB3 0.00 -0.06 0.11 -0.04 1.79 1.81 1nafA1 LYS 176 HG2 0.00 -0.05 0.05 -0.04 1.46 1.43 1nafA1 LYS 176 HG3 -0.00 0.21 0.14 -0.04 1.46 1.77 1nafA1 LYS 176 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1nafA1 LYS 176 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1nafA1 LYS 176 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.96 1nafA1 LYS 176 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1nafA1 LEU 178 HA -0.00 -0.13 0.39 -0.75 4.35 3.85 1nafA1 LEU 178 HB2 -0.00 0.18 0.19 -0.04 1.64 1.97 1nafA1 LEU 178 HB3 -0.00 0.04 0.15 -0.04 1.64 1.79 1nafA1 LEU 178 HG -0.00 -0.07 -0.18 -0.04 1.64 1.34 1nafA1 LEU 178 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1nafA1 LEU 178 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1nafA1 ALA 179 H 0.00 0.61 -0.25 -0.55 8.40 8.22 1nafA1 ALA 179 HA 0.00 -0.05 0.36 -0.75 4.34 3.89 1nafA1 ALA 179 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1nafA1 ARG 180 H 0.00 0.32 -0.22 -0.55 8.46 8.00 1nafA1 ARG 180 HA 0.00 0.06 0.60 -0.75 4.34 4.25 1nafA1 ARG 180 HB2 0.00 -0.00 -0.02 -0.04 1.90 1.85 1nafA1 ARG 180 HB3 0.00 -0.08 -0.05 -0.04 1.80 1.63 1nafA1 ARG 180 HG2 0.00 0.15 0.03 -0.04 1.67 1.81 1nafA1 ARG 180 HG3 0.00 -0.08 -0.02 -0.04 1.67 1.53 1nafA1 ARG 180 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.12 1nafA1 ARG 180 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 1nafA1 LEU 181 H 0.00 0.15 0.00 -0.55 8.37 7.98 1nafA1 LEU 181 HA 0.01 -0.10 0.26 -0.75 4.35 3.77 1nafA1 LEU 181 HB2 0.00 0.19 0.17 -0.04 1.64 1.96 1nafA1 LEU 181 HB3 0.00 0.04 0.07 -0.04 1.64 1.72 1nafA1 LEU 181 HG 0.00 0.01 0.03 -0.04 1.64 1.64 1nafA1 LEU 181 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1nafA1 LEU 181 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1nafA1 LEU 182 H 0.00 0.41 -0.47 -0.55 8.37 7.76 1nafA1 LEU 182 HA 0.01 0.00 0.40 -0.75 4.35 4.00 1nafA1 LEU 182 HB2 0.01 0.04 0.08 -0.04 1.64 1.72 1nafA1 LEU 182 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 1nafA1 LEU 182 HG 0.00 0.13 -0.16 -0.04 1.64 1.57 1nafA1 LEU 182 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1nafA1 LEU 182 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1nafA1 LYS 183 H 0.01 0.31 -0.04 -0.55 8.42 8.15 1nafA1 LYS 183 HA 0.02 0.01 0.57 -0.75 4.32 4.16 1nafA1 LYS 183 HB2 0.01 -0.03 0.17 -0.04 1.87 1.97 1nafA1 LYS 183 HB3 0.01 0.07 0.29 -0.04 1.79 2.11 1nafA1 LYS 183 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1nafA1 LYS 183 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1nafA1 LYS 183 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 1nafA1 LYS 183 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1nafA1 LYS 183 HE2 0.00 0.09 0.08 -0.04 2.99 3.12 1nafA1 LYS 183 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 1nafA1 SER 184 H 0.04 0.50 0.33 -0.55 8.46 8.78 1nafA1 SER 184 HA 0.02 -0.06 0.37 -0.75 4.49 4.06 1nafA1 SER 184 HB2 0.02 -0.27 0.11 -0.04 3.95 3.77 1nafA1 SER 184 HB3 0.02 0.26 0.06 -0.04 3.93 4.23 1nafA1 SER 185 H 0.02 0.04 0.11 -0.55 8.46 8.08 1nafA1 SER 185 HA -0.00 0.08 0.34 -0.75 4.49 4.16 1nafA1 SER 185 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 1nafA1 SER 185 HB3 0.01 -0.19 0.24 -0.04 3.93 3.95 1nafA1 HIS 186 H 0.08 0.07 0.17 -0.55 8.41 8.18 1nafA1 HIS 186 HA -0.00 0.25 1.01 -0.75 4.63 5.14 1nafA1 HIS 186 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.35 1nafA1 HIS 186 HB3 -0.00 0.02 -0.03 -0.04 3.20 3.15 1nafA1 HIS 186 HD2 -0.00 0.23 -0.34 -0.04 6.97 6.81 1nafA1 HIS 186 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1nafA1 PRO 187 HA 0.04 0.07 0.37 -0.51 4.44 4.41 1nafA1 PRO 187 HB2 0.03 -0.16 0.10 -0.04 2.28 2.21 1nafA1 PRO 187 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 1nafA1 PRO 187 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1nafA1 PRO 187 HG3 0.03 0.08 0.13 -0.04 2.03 2.23 1nafA1 PRO 187 HD2 0.05 0.04 0.08 -0.04 3.68 3.81 1nafA1 PRO 187 HD3 0.06 0.10 0.24 -0.04 3.65 4.01 1nafA1 GLU 188 H 0.02 0.01 -0.06 -0.55 8.60 8.02 1nafA1 GLU 188 HA 0.01 0.15 0.72 -0.75 4.29 4.41 1nafA1 GLU 188 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 1nafA1 GLU 188 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1nafA1 GLU 188 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1nafA1 GLU 188 HG3 0.01 -0.12 -0.02 -0.04 2.34 2.18 1nafA1 ASP 189 H 0.02 -0.01 -0.04 -0.55 8.40 7.82 1nafA1 ASP 189 HA 0.01 -0.06 0.35 -0.75 4.63 4.18 1nafA1 ASP 189 HB2 0.04 0.14 0.05 -0.04 2.71 2.90 1nafA1 ASP 189 HB3 0.03 0.54 0.06 -0.04 2.70 3.29 1nafA1 LEU 190 H -0.01 0.22 -0.03 -0.55 8.37 8.00 1nafA1 LEU 190 HA -0.04 0.07 0.46 -0.75 4.35 4.09 1nafA1 LEU 190 HB2 -0.16 0.04 0.18 -0.04 1.64 1.67 1nafA1 LEU 190 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.43 1nafA1 LEU 190 HG -0.15 0.12 0.10 -0.04 1.64 1.66 1nafA1 LEU 190 HD13 -0.32 -0.02 0.02 -0.04 0.93 0.56 1nafA1 LEU 190 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 1nafA1 ARG 191 H -0.03 0.25 0.01 -0.55 8.46 8.13 1nafA1 ARG 191 HA -0.03 -0.03 0.38 -0.75 4.34 3.90 1nafA1 ARG 191 HB2 -0.01 0.09 0.24 -0.04 1.90 2.19 1nafA1 ARG 191 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 1nafA1 ARG 191 HG2 -0.02 -0.07 0.11 -0.04 1.67 1.64 1nafA1 ARG 191 HG3 -0.02 0.13 0.17 -0.04 1.67 1.91 1nafA1 ARG 191 HD2 -0.00 0.00 0.15 -0.04 3.22 3.33 1nafA1 ARG 191 HD3 -0.01 -0.07 0.06 -0.04 3.22 3.17 1nafA1 ALA 192 H -0.01 0.46 -0.25 -0.55 8.40 8.06 1nafA1 ALA 192 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 1nafA1 ALA 192 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.34 1nafA1 ALA 193 H -0.01 0.80 0.08 -0.55 8.40 8.72 1nafA1 ALA 193 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1nafA1 ALA 193 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1nafA1 ASN 194 H -0.02 0.80 -0.26 -0.55 8.53 8.51 1nafA1 ASN 194 HA -0.01 0.00 0.51 -0.75 4.76 4.51 1nafA1 ASN 194 HB2 -0.02 0.15 0.18 -0.04 2.88 3.15 1nafA1 ASN 194 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.67 1nafA1 ASN 194 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.83 1nafA1 ASN 194 HD22 -0.04 -0.01 -0.11 -0.04 7.74 7.54 1nafA1 LYS 195 H -0.01 0.65 0.20 -0.55 8.42 8.70 1nafA1 LYS 195 HA -0.01 -0.07 0.42 -0.75 4.32 3.92 1nafA1 LYS 195 HB2 -0.01 0.03 0.20 -0.04 1.87 2.06 1nafA1 LYS 195 HB3 -0.01 0.09 0.22 -0.04 1.79 2.05 1nafA1 LYS 195 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.30 1nafA1 LYS 195 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.44 1nafA1 LYS 195 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1nafA1 LYS 195 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1nafA1 LYS 195 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1nafA1 LYS 195 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 1nafA1 LEU 196 H -0.01 0.76 -0.29 -0.55 8.37 8.29 1nafA1 LEU 196 HA -0.00 -0.05 0.48 -0.75 4.35 4.03 1nafA1 LEU 196 HB2 -0.00 -0.11 0.02 -0.04 1.64 1.50 1nafA1 LEU 196 HB3 -0.00 0.14 0.02 -0.04 1.64 1.75 1nafA1 LEU 196 HG -0.00 0.05 -0.19 -0.04 1.64 1.46 1nafA1 LEU 196 HD13 -0.00 -0.04 0.08 -0.04 0.93 0.93 1nafA1 LEU 196 HD23 -0.00 0.03 0.05 -0.04 0.89 0.92 1nafA1 ILE 197 H -0.01 0.44 -0.09 -0.55 8.25 8.05 1nafA1 ILE 197 HA -0.00 0.01 0.53 -0.75 4.18 3.96 1nafA1 ILE 197 HB -0.01 0.04 0.29 -0.04 1.89 2.17 1nafA1 ILE 197 HG12 -0.01 0.56 0.21 -0.04 1.49 2.21 1nafA1 ILE 197 HG13 -0.01 -0.13 0.01 -0.04 1.21 1.03 1nafA1 ILE 197 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.77 1nafA1 ILE 197 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.81 1nafA1 LYS 198 H -0.01 0.68 0.06 -0.55 8.42 8.60 1nafA1 LYS 198 HA -0.01 -0.03 0.36 -0.75 4.32 3.90 1nafA1 LYS 198 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1nafA1 LYS 198 HB3 -0.01 0.10 0.14 -0.04 1.79 1.98 1nafA1 LYS 198 HG2 -0.00 0.00 -0.23 -0.04 1.46 1.19 1nafA1 LYS 198 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.39 1nafA1 LYS 198 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1nafA1 LYS 198 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1nafA1 LYS 198 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1nafA1 LYS 198 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1nafA1 GLU 199 H -0.00 0.50 -0.24 -0.55 8.60 8.31 1nafA1 GLU 199 HA -0.00 -0.06 0.25 -0.75 4.29 3.72 1nafA1 GLU 199 HB2 -0.00 0.22 0.17 -0.04 2.09 2.43 1nafA1 GLU 199 HB3 -0.00 -0.10 0.13 -0.04 1.99 1.98 1nafA1 GLU 199 HG2 -0.00 -0.10 0.06 -0.04 2.34 2.26 1nafA1 GLU 199 HG3 -0.00 0.18 0.11 -0.04 2.34 2.58 1nafA1 VAL 201 HA -0.00 -0.13 0.38 -0.75 4.13 3.62 1nafA1 VAL 201 HB -0.00 0.17 0.08 -0.04 2.12 2.33 1nafA1 VAL 201 HG13 -0.00 -0.04 -0.15 -0.04 0.97 0.74 1nafA1 VAL 201 HG23 -0.00 0.00 0.07 -0.04 0.95 0.98 1nafA1 GLN 202 H -0.00 0.70 -0.33 -0.55 8.47 8.30 1nafA1 GLN 202 HA -0.00 -0.06 0.42 -0.75 4.36 3.97 1nafA1 GLN 202 HB2 -0.00 0.12 0.22 -0.04 2.15 2.45 1nafA1 GLN 202 HB3 -0.00 -0.12 0.12 -0.04 2.02 1.97 1nafA1 GLN 202 HG2 -0.00 -0.10 0.07 -0.04 2.40 2.32 1nafA1 GLN 202 HG3 -0.00 0.49 0.10 -0.04 2.39 2.93 1nafA1 GLN 202 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 1nafA1 GLN 202 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 1nafA1 GLU 203 H -0.00 0.61 0.03 -0.55 8.60 8.69 1nafA1 GLU 203 HA -0.00 0.01 0.53 -0.75 4.29 4.08 1nafA1 GLU 203 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 1nafA1 GLU 203 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.87 1nafA1 GLU 203 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 1nafA1 GLU 203 HG3 -0.00 0.10 0.09 -0.04 2.34 2.48 1nafA1 ASP 204 H -0.00 0.22 -0.09 -0.55 8.40 7.98 1nafA1 ASP 204 HA -0.00 -0.07 0.31 -0.75 4.63 4.12 1nafA1 ASP 204 HB2 -0.00 0.17 0.09 -0.04 2.71 2.93 1nafA1 ASP 204 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68 1nafA1 GLN 205 H -0.00 0.31 -0.87 -0.55 8.47 7.36 1nafA1 GLN 205 HA -0.00 -0.01 0.42 -0.75 4.36 4.02 1nafA1 GLN 205 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1nafA1 GLN 205 HB3 -0.00 0.33 0.24 -0.04 2.02 2.54 1nafA1 GLN 205 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 1nafA1 GLN 205 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.20 1nafA1 GLN 205 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.92 1nafA1 GLN 205 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 1nafA1 LYS 206 H -0.00 0.37 0.17 -0.55 8.42 8.41 1nafA1 LYS 206 HA -0.00 0.01 0.49 -0.75 4.32 4.07 1nafA1 LYS 206 HB2 -0.00 0.01 0.17 -0.04 1.87 2.00 1nafA1 LYS 206 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.75 1nafA1 LYS 206 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.46 1nafA1 LYS 206 HG3 -0.00 0.25 0.26 -0.04 1.46 1.93 1nafA1 LYS 206 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.69 1nafA1 LYS 206 HD3 -0.00 -0.05 0.05 -0.04 1.68 1.63 1nafA1 LYS 206 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.96 1nafA1 LYS 206 HE3 -0.00 0.08 0.03 -0.04 2.99 3.06 1nafA1 ARG 207 H -0.00 0.61 -0.10 -0.55 8.46 8.42 1nafA1 ARG 207 HA -0.01 -0.04 0.27 -0.75 4.34 3.81 1nafA1 ARG 207 HB2 -0.00 -0.03 -0.00 -0.04 1.90 1.82 1nafA1 ARG 207 HB3 -0.00 0.13 0.03 -0.04 1.80 1.92 1nafA1 ARG 207 HG2 -0.00 -0.02 0.10 -0.04 1.67 1.71 1nafA1 ARG 207 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 1nafA1 ARG 207 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 1nafA1 ARG 207 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 1nafA1 GLU 209 HA -0.00 -0.11 0.33 -0.75 4.29 3.75 1nafA1 GLU 209 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 1nafA1 GLU 209 HB3 -0.00 -0.08 0.01 -0.04 1.99 1.88 1nafA1 GLU 209 HG2 -0.00 -0.08 0.09 -0.04 2.34 2.31 1nafA1 GLU 209 HG3 -0.00 0.18 0.13 -0.04 2.34 2.60 1nafA1 LYS 210 H -0.01 0.70 -0.90 -0.55 8.42 7.66 1nafA1 LYS 210 HA -0.01 0.00 0.46 -0.75 4.32 4.02 1nafA1 LYS 210 HB2 -0.01 0.23 0.19 -0.04 1.87 2.25 1nafA1 LYS 210 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 1nafA1 LYS 210 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1nafA1 LYS 210 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1nafA1 LYS 210 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1nafA1 LYS 210 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.56 1nafA1 LYS 210 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1nafA1 LYS 210 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1nafA1 ILE 211 H -0.01 0.59 0.26 -0.55 8.25 8.54 1nafA1 ILE 211 HA -0.01 -0.05 0.35 -0.75 4.18 3.72 1nafA1 ILE 211 HB -0.01 0.02 0.05 -0.04 1.89 1.91 1nafA1 ILE 211 HG12 -0.01 0.67 0.26 -0.04 1.49 2.37 1nafA1 ILE 211 HG13 -0.01 -0.05 0.07 -0.04 1.21 1.19 1nafA1 ILE 211 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1nafA1 ILE 211 HD13 -0.01 -0.05 0.08 -0.04 0.88 0.86 1nafA1 SER 212 H -0.00 0.20 -0.41 -0.55 8.46 7.69 1nafA1 SER 212 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 1nafA1 SER 212 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 1nafA1 SER 212 HB3 -0.00 0.21 0.08 -0.04 3.93 4.18 1nafA1 LYS 213 H -0.01 0.62 -0.05 -0.55 8.42 8.43 1nafA1 LYS 213 HA -0.00 -0.02 0.46 -0.75 4.32 4.00 1nafA1 LYS 213 HB2 -0.01 0.18 0.28 -0.04 1.87 2.29 1nafA1 LYS 213 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.67 1nafA1 LYS 213 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.41 1nafA1 LYS 213 HG3 -0.00 0.14 0.09 -0.04 1.46 1.64 1nafA1 LYS 213 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1nafA1 LYS 213 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1nafA1 LYS 213 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1nafA1 LYS 213 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1nafA1 ARG 214 H -0.01 0.52 -0.02 -0.55 8.46 8.40 1nafA1 ARG 214 HA -0.01 0.00 0.34 -0.75 4.34 3.92 1nafA1 ARG 214 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.88 1nafA1 ARG 214 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 1nafA1 ARG 214 HG2 -0.01 0.01 -0.31 -0.04 1.67 1.32 1nafA1 ARG 214 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1nafA1 ARG 214 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 1nafA1 ARG 214 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.09 1nafA1 VAL 215 H -0.01 0.72 -0.09 -0.55 8.24 8.32 1nafA1 VAL 215 HA -0.01 -0.03 0.35 -0.75 4.13 3.69 1nafA1 VAL 215 HB -0.00 0.08 0.11 -0.04 2.12 2.26 1nafA1 VAL 215 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 1nafA1 VAL 215 HG23 -0.01 0.15 0.03 -0.04 0.95 1.09 1nafA1 ASN 216 H -0.00 0.57 -0.01 -0.55 8.53 8.53 1nafA1 ASN 216 HA -0.00 -0.03 0.42 -0.75 4.76 4.39 1nafA1 ASN 216 HB2 -0.00 0.11 0.17 -0.04 2.88 3.11 1nafA1 ASN 216 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.75 1nafA1 ASN 216 HD21 -0.00 -0.08 0.02 -0.04 7.03 6.92 1nafA1 ASN 216 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 1nafA1 ALA 217 H -0.01 0.62 -0.15 -0.55 8.40 8.32 1nafA1 ALA 217 HA -0.01 -0.00 0.36 -0.75 4.34 3.94 1nafA1 ALA 217 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1nafA1 ILE 218 H -0.01 0.69 0.02 -0.55 8.25 8.40 1nafA1 ILE 218 HA -0.01 -0.00 0.33 -0.75 4.18 3.75 1nafA1 ILE 218 HB -0.01 0.06 0.09 -0.04 1.89 2.00 1nafA1 ILE 218 HG12 -0.01 0.43 0.13 -0.04 1.49 2.00 1nafA1 ILE 218 HG13 -0.01 -0.09 -0.06 -0.04 1.21 1.01 1nafA1 ILE 218 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1nafA1 ILE 218 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1nafA1 GLU 219 H -0.01 0.77 -0.11 -0.55 8.60 8.71 1nafA1 GLU 219 HA -0.00 -0.07 0.42 -0.75 4.29 3.88 1nafA1 GLU 219 HB2 -0.00 0.26 0.20 -0.04 2.09 2.51 1nafA1 GLU 219 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 1nafA1 GLU 219 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1nafA1 GLU 219 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1nafA1 GLU 220 H -0.01 0.95 0.04 -0.55 8.60 9.04 1nafA1 GLU 220 HA -0.01 -0.07 0.37 -0.75 4.29 3.84 1nafA1 GLU 220 HB2 -0.01 0.17 0.16 -0.04 2.09 2.37 1nafA1 GLU 220 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 1nafA1 GLU 220 HG2 -0.01 -0.09 0.05 -0.04 2.34 2.25 1nafA1 GLU 220 HG3 -0.01 0.22 0.07 -0.04 2.34 2.58 1nafA1 VAL 221 H -0.01 0.44 -0.37 -0.55 8.24 7.75 1nafA1 VAL 221 HA -0.01 0.05 0.50 -0.75 4.13 3.91 1nafA1 VAL 221 HB -0.01 0.08 0.20 -0.04 2.12 2.35 1nafA1 VAL 221 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1nafA1 VAL 221 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1nafA1 ASN 222 H -0.00 0.70 0.16 -0.55 8.53 8.84 1nafA1 ASN 222 HA 0.00 -0.02 0.37 -0.75 4.76 4.36 1nafA1 ASN 222 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 1nafA1 ASN 222 HB3 0.00 -0.06 0.07 -0.04 2.79 2.76 1nafA1 ASN 222 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 1nafA1 ASN 222 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.73 1nafA1 ASN 223 H -0.00 0.50 -0.29 -0.55 8.53 8.20 1nafA1 ASN 223 HA 0.00 -0.02 0.43 -0.75 4.76 4.42 1nafA1 ASN 223 HB2 -0.00 0.15 0.13 -0.04 2.88 3.11 1nafA1 ASN 223 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1nafA1 ASN 223 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 1nafA1 ASN 223 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 1nafA1 ASN 224 H -0.00 0.53 0.01 -0.55 8.53 8.52 1nafA1 ASN 224 HA 0.00 -0.06 0.33 -0.75 4.76 4.28 1nafA1 ASN 224 HB2 -0.01 0.11 0.17 -0.04 2.88 3.11 1nafA1 ASN 224 HB3 -0.02 -0.04 -0.03 -0.04 2.79 2.66 1nafA1 ASN 224 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.93 1nafA1 ASN 224 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1nafA1 VAL 225 H -0.00 0.62 -0.23 -0.55 8.24 8.08 1nafA1 VAL 225 HA 0.01 0.00 0.36 -0.75 4.13 3.75 1nafA1 VAL 225 HB 0.01 0.07 0.14 -0.04 2.12 2.30 1nafA1 VAL 225 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.79 1nafA1 VAL 225 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 1nafA1 LYS 226 H 0.01 0.55 0.04 -0.55 8.42 8.46 1nafA1 LYS 226 HA 0.02 -0.06 0.32 -0.75 4.32 3.85 1nafA1 LYS 226 HB2 0.01 0.15 0.24 -0.04 1.87 2.23 1nafA1 LYS 226 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 1nafA1 LYS 226 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 1nafA1 LYS 226 HG3 0.01 0.14 0.14 -0.04 1.46 1.70 1nafA1 LYS 226 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1nafA1 LYS 226 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1nafA1 LYS 226 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1nafA1 LYS 226 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1nafA1 LEU 227 H 0.01 0.66 -0.12 -0.55 8.37 8.37 1nafA1 LEU 227 HA 0.02 -0.05 0.40 -0.75 4.35 3.97 1nafA1 LEU 227 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 1nafA1 LEU 227 HB3 0.02 0.04 0.11 -0.04 1.64 1.76 1nafA1 LEU 227 HG 0.02 -0.06 0.03 -0.04 1.64 1.59 1nafA1 LEU 227 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1nafA1 LEU 227 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1nafA1 LEU 228 H 0.02 0.65 0.08 -0.55 8.37 8.58 1nafA1 LEU 228 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 1nafA1 LEU 228 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1nafA1 LEU 228 HB3 0.05 0.04 0.03 -0.04 1.64 1.72 1nafA1 LEU 228 HG 0.07 0.01 0.06 -0.04 1.64 1.74 1nafA1 LEU 228 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.77 1nafA1 LEU 228 HD23 0.16 0.01 -0.04 -0.04 0.89 0.97 1nafA1 THR 229 H 0.04 0.53 -0.43 -0.55 8.28 7.87 1nafA1 THR 229 HA 0.05 -0.02 0.44 -0.75 4.39 4.11 1nafA1 THR 229 HB 0.03 0.14 0.11 -0.04 4.32 4.56 1nafA1 THR 229 HG23 0.03 -0.04 -0.22 -0.04 1.22 0.95 1nafA1 GLU 230 H 0.03 0.52 0.02 -0.55 8.60 8.62 1nafA1 GLU 230 HA 0.03 -0.06 0.24 -0.75 4.29 3.75 1nafA1 GLU 230 HB2 0.03 0.19 0.21 -0.04 2.09 2.48 1nafA1 GLU 230 HB3 0.03 -0.11 0.14 -0.04 1.99 2.01 1nafA1 GLU 230 HG2 0.02 -0.10 0.05 -0.04 2.34 2.27 1nafA1 GLU 230 HG3 0.02 0.28 0.13 -0.04 2.34 2.74 1nafA1 VAL 232 HA 0.03 -0.15 0.16 -0.75 4.13 3.41 1nafA1 VAL 232 HB 0.06 0.15 0.10 -0.04 2.12 2.39 1nafA1 VAL 232 HG13 -0.01 -0.04 0.02 -0.04 0.97 0.90 1nafA1 VAL 232 HG23 0.13 0.05 0.11 -0.04 0.95 1.20 1nafA1 SER 234 HA 0.02 -0.08 0.31 -0.75 4.49 3.98 1nafA1 SER 234 HB2 0.05 0.03 -0.02 -0.04 3.95 3.96 1nafA1 SER 234 HB3 0.02 -0.06 0.05 -0.04 3.93 3.90 1nafA1 HIS 235 H 0.13 0.37 -0.86 -0.55 8.41 7.50 1nafA1 HIS 235 HA -0.00 0.03 0.71 -0.75 4.63 4.61 1nafA1 HIS 235 HB2 0.01 0.03 -0.07 -0.04 3.26 3.19 1nafA1 HIS 235 HB3 -0.00 0.15 -0.06 -0.04 3.20 3.24 1nafA1 HIS 235 HD2 0.01 -0.07 -0.07 -0.04 6.97 6.79 1nafA1 HIS 235 HE1 -0.04 0.02 0.02 -0.04 7.75 7.70 1nafA1 SER 236 H 0.06 0.26 0.01 -0.55 8.46 8.26 1nafA1 SER 236 HA 0.07 0.13 0.55 -0.75 4.49 4.48 1nafA1 SER 236 HB2 0.02 -0.07 0.21 -0.04 3.95 4.07 1nafA1 SER 236 HB3 0.03 0.28 0.20 -0.04 3.93 4.40 1nafA1 GLN 237 H -0.04 -0.14 -0.89 -0.55 8.47 6.87 1nafA1 GLN 237 HA -0.03 0.11 0.58 -0.75 4.36 4.28 1nafA1 GLN 237 HB2 -0.02 0.05 -0.08 -0.04 2.15 2.05 1nafA1 GLN 237 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.90 1nafA1 GLN 237 HG2 -0.01 -0.07 -0.04 -0.04 2.40 2.24 1nafA1 GLN 237 HG3 -0.00 0.44 -0.35 -0.04 2.39 2.44 1nafA1 GLN 237 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 1nafA1 GLN 237 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 1nafA1 GLY 238 H -0.10 0.18 0.01 -0.55 8.43 7.97 1nafA1 GLY 238 HA2 -0.14 0.14 0.42 -0.51 4.01 3.92 1nafA1 GLY 238 HA3 -0.09 0.03 0.19 -0.51 4.01 3.64 1nafA1 SER 244 HA 0.03 -0.09 0.24 -0.75 4.49 3.92 1nafA1 SER 244 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1nafA1 SER 244 HB3 0.02 0.02 0.14 -0.04 3.93 4.06 1nafA1 SER 245 H 0.06 0.10 0.08 -0.55 8.46 8.15 1nafA1 SER 245 HA 0.05 0.17 0.86 -0.75 4.49 4.82 1nafA1 SER 245 HB2 0.10 0.02 -0.20 -0.04 3.95 3.83 1nafA1 SER 245 HB3 0.08 0.07 -0.05 -0.04 3.93 3.99 1nafA1 GLU 246 H 0.10 0.02 0.08 -0.55 8.60 8.25 1nafA1 GLU 246 HA 0.02 0.17 0.35 -0.75 4.29 4.08 1nafA1 GLU 246 HB2 0.21 -0.00 0.14 -0.04 2.09 2.40 1nafA1 GLU 246 HB3 0.08 -0.03 0.04 -0.04 1.99 2.04 1nafA1 GLU 246 HG2 0.02 0.01 0.13 -0.04 2.34 2.46 1nafA1 GLU 246 HG3 -0.03 0.06 0.12 -0.04 2.34 2.45 1nafA1 ASP 247 H 0.04 -0.12 -1.24 -0.55 8.40 6.53 1nafA1 ASP 247 HA 0.03 0.23 0.95 -0.75 4.63 5.08 1nafA1 ASP 247 HB2 0.03 -0.03 -0.18 -0.04 2.71 2.49 1nafA1 ASP 247 HB3 0.02 0.06 -0.14 -0.04 2.70 2.61 1nafA1 LEU 248 H 0.04 0.24 -0.03 -0.55 8.37 8.08 1nafA1 LEU 248 HA 0.02 0.10 0.61 -0.75 4.35 4.33 1nafA1 LEU 248 HB2 0.02 0.01 0.09 -0.04 1.64 1.71 1nafA1 LEU 248 HB3 0.03 0.07 0.23 -0.04 1.64 1.93 1nafA1 LEU 248 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 1nafA1 LEU 248 HD13 0.03 0.01 0.06 -0.04 0.93 0.98 1nafA1 LEU 248 HD23 0.01 -0.02 0.05 -0.04 0.89 0.90 1nafA1 LYS 250 HA -0.15 0.01 0.27 -0.75 4.32 3.69 1nafA1 LYS 250 HB2 0.03 -0.05 0.12 -0.04 1.87 1.93 1nafA1 LYS 250 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 1nafA1 LYS 250 HG2 0.16 -0.04 0.09 -0.04 1.46 1.62 1nafA1 LYS 250 HG3 0.06 0.33 0.16 -0.04 1.46 1.97 1nafA1 LYS 250 HD2 0.03 -0.04 0.12 -0.04 1.69 1.76 1nafA1 LYS 250 HD3 0.04 -0.06 0.04 -0.04 1.68 1.66 1nafA1 LYS 250 HE2 0.03 -0.02 0.06 -0.04 2.99 3.02 1nafA1 LYS 250 HE3 0.02 0.12 0.11 -0.04 2.99 3.20 1nafA1 GLU 251 H 0.02 0.43 -0.23 -0.55 8.60 8.27 1nafA1 GLU 251 HA 0.01 -0.04 0.30 -0.75 4.29 3.81 1nafA1 GLU 251 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 1nafA1 GLU 251 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1nafA1 GLU 251 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1nafA1 GLU 251 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.15 1nafA1 LEU 252 H 0.01 0.30 -0.37 -0.55 8.37 7.76 1nafA1 LEU 252 HA -0.01 0.02 0.49 -0.75 4.35 4.10 1nafA1 LEU 252 HB2 0.01 0.39 0.21 -0.04 1.64 2.20 1nafA1 LEU 252 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1nafA1 LEU 252 HG 0.00 -0.06 0.06 -0.04 1.64 1.60 1nafA1 LEU 252 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1nafA1 LEU 252 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 1nafA1 TYR 253 H 0.00 0.20 -0.02 -0.55 8.29 7.92 1nafA1 TYR 253 HA -0.19 0.02 0.41 -0.75 4.56 4.05 1nafA1 TYR 253 HB2 -0.70 0.02 0.15 -0.04 3.06 2.49 1nafA1 TYR 253 HB3 -0.50 0.24 0.27 -0.04 2.98 2.95 1nafA1 TYR 253 HD2 -0.34 0.01 -0.04 -0.04 7.15 6.75 1nafA1 TYR 253 HE2 -0.02 0.19 0.08 -0.04 6.85 7.06 1nafA1 GLN 254 H 0.05 0.52 -0.14 -0.55 8.47 8.36 1nafA1 GLN 254 HA -0.23 0.01 0.44 -0.75 4.36 3.83 1nafA1 GLN 254 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 1nafA1 GLN 254 HB3 0.06 0.01 0.03 -0.04 2.02 2.08 1nafA1 GLN 254 HG2 -0.01 0.32 0.07 -0.04 2.40 2.74 1nafA1 GLN 254 HG3 -0.03 -0.02 -0.23 -0.04 2.39 2.07 1nafA1 GLN 254 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.88 1nafA1 GLN 254 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 1nafA1 ARG 255 H -0.07 0.38 -0.45 -0.55 8.46 7.77 1nafA1 ARG 255 HA -0.06 -0.05 0.40 -0.75 4.34 3.87 1nafA1 ARG 255 HB2 -0.03 -0.02 0.16 -0.04 1.90 1.97 1nafA1 ARG 255 HB3 -0.05 0.38 0.24 -0.04 1.80 2.34 1nafA1 ARG 255 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.57 1nafA1 ARG 255 HG3 -0.04 0.02 -0.21 -0.04 1.67 1.40 1nafA1 ARG 255 HD2 -0.04 -0.01 0.14 -0.04 3.22 3.27 1nafA1 ARG 255 HD3 -0.03 -0.04 0.05 -0.04 3.22 3.17 1nafA1 CYS 256 H -0.16 0.34 -0.22 -0.55 8.50 7.91 1nafA1 CYS 256 HA -0.09 -0.00 0.39 -0.75 4.58 4.13 1nafA1 CYS 256 HB2 -0.28 0.20 0.20 -0.04 2.97 3.05 1nafA1 CYS 256 HB3 -0.14 -0.04 0.01 -0.04 2.97 2.76 1nafA1 GLU 257 H -0.32 0.34 -0.13 -0.55 8.60 7.94 1nafA1 GLU 257 HA -0.17 -0.03 0.39 -0.75 4.29 3.73 1nafA1 GLU 257 HB2 -0.17 0.16 0.22 -0.04 2.09 2.25 1nafA1 GLU 257 HB3 -0.13 -0.09 0.03 -0.04 1.99 1.75 1nafA1 GLU 257 HG2 -0.43 -0.03 0.06 -0.04 2.34 1.90 1nafA1 GLU 257 HG3 -0.72 0.16 0.10 -0.04 2.34 1.84 1nafA1 ARG 258 H -0.10 0.44 -0.13 -0.55 8.46 8.13 1nafA1 ARG 258 HA -0.05 -0.01 0.23 -0.75 4.34 3.76 1nafA1 ARG 258 HB2 -0.03 -0.11 0.13 -0.04 1.90 1.85 1nafA1 ARG 258 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.76 1nafA1 ARG 258 HG2 -0.06 0.16 0.17 -0.04 1.67 1.90 1nafA1 ARG 258 HG3 -0.04 0.10 0.11 -0.04 1.67 1.80 1nafA1 ARG 258 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.18 1nafA1 ARG 258 HD3 -0.02 -0.08 0.05 -0.04 3.22 3.12 1nafA1 ARG 260 HA 0.01 -0.11 0.31 -0.75 4.34 3.80 1nafA1 ARG 260 HB2 -0.03 0.18 0.15 -0.04 1.90 2.16 1nafA1 ARG 260 HB3 0.00 -0.14 0.00 -0.04 1.80 1.63 1nafA1 ARG 260 HG2 -0.04 0.16 0.12 -0.04 1.67 1.86 1nafA1 ARG 260 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 1nafA1 ARG 260 HD2 0.02 -0.07 0.05 -0.04 3.22 3.17 1nafA1 ARG 260 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 1nafA1 PRO 261 HA 0.03 -0.03 0.43 -0.51 4.44 4.37 1nafA1 PRO 261 HB2 0.00 0.04 0.25 -0.04 2.28 2.53 1nafA1 PRO 261 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 1nafA1 PRO 261 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 1nafA1 PRO 261 HG3 -0.03 -0.05 0.03 -0.04 2.03 1.94 1nafA1 PRO 261 HD2 -0.02 0.19 -1.77 -0.04 3.68 2.04 1nafA1 PRO 261 HD3 -0.03 0.11 0.00 -0.04 3.65 3.70 1nafA1 THR 262 H 0.01 0.38 0.14 -0.55 8.28 8.27 1nafA1 THR 262 HA 0.03 -0.01 0.33 -0.75 4.39 3.98 1nafA1 THR 262 HB 0.01 -0.02 -0.07 -0.04 4.32 4.19 1nafA1 THR 262 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1nafA1 LEU 263 H 0.03 0.22 -0.45 -0.55 8.37 7.62 1nafA1 LEU 263 HA 0.01 -0.02 0.42 -0.75 4.35 4.01 1nafA1 LEU 263 HB2 0.03 0.20 0.15 -0.04 1.64 1.98 1nafA1 LEU 263 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1nafA1 LEU 263 HG 0.00 0.02 -0.04 -0.04 1.64 1.58 1nafA1 LEU 263 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1nafA1 LEU 263 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1nafA1 PHE 264 H 0.17 0.83 0.14 -0.55 8.34 8.93 1nafA1 PHE 264 HA -0.01 -0.05 0.36 -0.75 4.62 4.16 1nafA1 PHE 264 HB2 -0.01 0.03 0.13 -0.04 3.15 3.25 1nafA1 PHE 264 HB3 -0.01 0.09 0.18 -0.04 3.06 3.27 1nafA1 PHE 264 HD2 -0.01 0.03 -0.23 -0.04 7.28 7.03 1nafA1 PHE 264 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.26 1nafA1 PHE 264 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 1nafA1 ARG 265 H 0.20 0.80 -0.08 -0.55 8.46 8.83 1nafA1 ARG 265 HA 0.18 -0.03 0.35 -0.75 4.34 4.09 1nafA1 ARG 265 HB2 0.12 -0.01 0.01 -0.04 1.90 1.98 1nafA1 ARG 265 HB3 0.06 0.07 0.03 -0.04 1.80 1.92 1nafA1 ARG 265 HG2 0.04 -0.00 -0.05 -0.04 1.67 1.61 1nafA1 ARG 265 HG3 0.07 -0.04 0.07 -0.04 1.67 1.73 1nafA1 ARG 265 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1nafA1 ARG 265 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1nafA1 LEU 266 H 0.01 0.51 -0.52 -0.55 8.37 7.82 1nafA1 LEU 266 HA -0.02 -0.02 0.50 -0.75 4.35 4.07 1nafA1 LEU 266 HB2 -0.01 0.34 0.34 -0.04 1.64 2.27 1nafA1 LEU 266 HB3 -0.03 -0.09 0.06 -0.04 1.64 1.53 1nafA1 LEU 266 HG -0.00 0.02 -0.03 -0.04 1.64 1.59 1nafA1 LEU 266 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1nafA1 LEU 266 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.76 1nafA1 ALA 267 H -0.11 0.63 0.13 -0.55 8.40 8.50 1nafA1 ALA 267 HA -0.09 -0.07 0.36 -0.75 4.34 3.79 1nafA1 ALA 267 HB3 -0.23 0.03 0.08 -0.04 1.41 1.25 1nafA1 SER 268 H -0.16 0.32 -0.75 -0.55 8.46 7.32 1nafA1 SER 268 HA -0.12 0.01 0.40 -0.75 4.49 4.03 1nafA1 SER 268 HB2 -0.02 0.19 0.04 -0.04 3.95 4.12 1nafA1 SER 268 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.80 1nafA1 ASP 269 H -0.04 0.52 -0.01 -0.55 8.40 8.31 1nafA1 ASP 269 HA -0.02 0.09 0.62 -0.75 4.63 4.57 1nafA1 ASP 269 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1nafA1 ASP 269 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.72 1nafA1 THR 270 H -0.05 0.37 -0.50 -0.55 8.28 7.55 1nafA1 THR 270 HA -0.02 0.06 0.60 -0.75 4.39 4.28 1nafA1 THR 270 HB -0.05 0.08 0.18 -0.04 4.32 4.49 1nafA1 THR 270 HG23 -0.03 -0.04 -0.01 -0.04 1.22 1.10 1nafA1 GLU 271 H -0.02 0.43 -0.50 -0.55 8.60 7.96 1nafA1 GLU 271 HA -0.03 0.14 0.65 -0.75 4.29 4.29 1nafA1 GLU 271 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 1nafA1 GLU 271 HB3 -0.03 0.16 0.01 -0.04 1.99 2.09 1nafA1 GLU 271 HG2 -0.02 0.11 -0.06 -0.04 2.34 2.32 1nafA1 GLU 271 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1nafA1 ASP 272 H -0.02 0.10 -0.46 -0.55 8.40 7.48 1nafA1 ASP 272 HA -0.01 0.19 0.79 -0.75 4.63 4.85 1nafA1 ASP 272 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.86 1nafA1 ASP 272 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 1nafA1 ASN 273 H -0.02 0.22 -0.26 -0.55 8.53 7.93 1nafA1 ASN 273 HA -0.01 0.05 0.44 -0.75 4.76 4.49 1nafA1 ASN 273 HB2 -0.01 0.43 0.23 -0.04 2.88 3.49 1nafA1 ASN 273 HB3 -0.02 -0.02 -0.12 -0.04 2.79 2.59 1nafA1 ASN 273 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1nafA1 ASN 273 HD22 -0.01 0.13 0.04 -0.04 7.74 7.86 1nafA1 ASP 274 H -0.01 0.25 0.12 -0.55 8.40 8.21 1nafA1 ASP 274 HA -0.02 0.14 0.44 -0.75 4.63 4.43 1nafA1 ASP 274 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1nafA1 ASP 274 HB3 -0.01 0.06 0.10 -0.04 2.70 2.80 1nafA1 GLU 275 H -0.01 0.07 -0.31 -0.55 8.60 7.80 1nafA1 GLU 275 HA -0.01 0.15 0.51 -0.75 4.29 4.18 1nafA1 GLU 275 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1nafA1 GLU 275 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 1nafA1 GLU 275 HG2 -0.01 0.03 0.01 -0.04 2.34 2.34 1nafA1 GLU 275 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1nafA1 ALA 276 H -0.01 0.14 -0.14 -0.55 8.40 7.84 1nafA1 ALA 276 HA -0.01 0.10 0.50 -0.75 4.34 4.17 1nafA1 ALA 276 HB3 -0.02 0.05 0.11 -0.04 1.41 1.52 1nafA1 LEU 277 H -0.02 0.58 0.12 -0.55 8.37 8.50 1nafA1 LEU 277 HA -0.04 0.05 0.40 -0.75 4.35 4.01 1nafA1 LEU 277 HB2 -0.04 0.27 0.17 -0.04 1.64 2.01 1nafA1 LEU 277 HB3 -0.03 -0.10 0.12 -0.04 1.64 1.59 1nafA1 LEU 277 HG -0.04 -0.05 -0.21 -0.04 1.64 1.29 1nafA1 LEU 277 HD13 -0.08 0.02 0.16 -0.04 0.93 0.99 1nafA1 LEU 277 HD23 -0.05 0.03 0.00 -0.04 0.89 0.83 1nafA1 ALA 278 H -0.02 0.39 -0.43 -0.55 8.40 7.79 1nafA1 ALA 278 HA -0.02 0.04 0.50 -0.75 4.34 4.11 1nafA1 ALA 278 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1nafA1 GLU 279 H -0.02 0.34 -0.27 -0.55 8.60 8.11 1nafA1 GLU 279 HA -0.01 0.01 0.46 -0.75 4.29 4.00 1nafA1 GLU 279 HB2 -0.01 0.18 0.28 -0.04 2.09 2.50 1nafA1 GLU 279 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 1nafA1 GLU 279 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1nafA1 GLU 279 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1nafA1 ILE 280 H -0.02 0.62 -0.03 -0.55 8.25 8.27 1nafA1 ILE 280 HA -0.02 0.02 0.35 -0.75 4.18 3.78 1nafA1 ILE 280 HB -0.05 0.14 0.09 -0.04 1.89 2.04 1nafA1 ILE 280 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.39 1nafA1 ILE 280 HG13 -0.03 0.32 -0.01 -0.04 1.21 1.45 1nafA1 ILE 280 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1nafA1 ILE 280 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1nafA1 LEU 281 H -0.03 0.40 -0.37 -0.55 8.37 7.82 1nafA1 LEU 281 HA -0.02 0.03 0.44 -0.75 4.35 4.04 1nafA1 LEU 281 HB2 -0.02 0.14 0.27 -0.04 1.64 1.98 1nafA1 LEU 281 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 1nafA1 LEU 281 HG -0.05 0.25 0.10 -0.04 1.64 1.91 1nafA1 LEU 281 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 1nafA1 LEU 281 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 1nafA1 GLN 282 H -0.01 0.77 0.13 -0.55 8.47 8.82 1nafA1 GLN 282 HA -0.00 -0.02 0.41 -0.75 4.36 3.99 1nafA1 GLN 282 HB2 -0.00 0.02 0.16 -0.04 2.15 2.29 1nafA1 GLN 282 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1nafA1 GLN 282 HG2 -0.00 0.01 -0.08 -0.04 2.40 2.29 1nafA1 GLN 282 HG3 0.00 -0.05 0.10 -0.04 2.39 2.40 1nafA1 GLN 282 HE21 0.00 -0.01 0.01 -0.04 6.97 6.92 1nafA1 GLN 282 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1nafA1 ALA 283 H -0.01 0.71 -0.33 -0.55 8.40 8.22 1nafA1 ALA 283 HA -0.00 -0.04 0.38 -0.75 4.34 3.91 1nafA1 ALA 283 HB3 -0.01 0.08 0.14 -0.04 1.41 1.58 1nafA1 ASN 284 H -0.01 0.56 -0.11 -0.55 8.53 8.43 1nafA1 ASN 284 HA 0.00 -0.01 0.42 -0.75 4.76 4.41 1nafA1 ASN 284 HB2 0.00 0.05 0.17 -0.04 2.88 3.07 1nafA1 ASN 284 HB3 0.01 0.12 0.18 -0.04 2.79 3.06 1nafA1 ASN 284 HD21 0.07 0.00 0.06 -0.04 7.03 7.11 1nafA1 ASN 284 HD22 0.04 -0.03 0.03 -0.04 7.74 7.75 1nafA1 ASP 285 H 0.00 0.46 -0.18 -0.55 8.40 8.13 1nafA1 ASP 285 HA 0.01 -0.01 0.47 -0.75 4.63 4.35 1nafA1 ASP 285 HB2 0.00 0.14 0.22 -0.04 2.71 3.04 1nafA1 ASP 285 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 1nafA1 ASN 286 H 0.00 0.57 -0.01 -0.55 8.53 8.55 1nafA1 ASN 286 HA 0.01 -0.03 0.37 -0.75 4.76 4.36 1nafA1 ASN 286 HB2 0.00 0.16 0.12 -0.04 2.88 3.12 1nafA1 ASN 286 HB3 0.01 -0.05 0.05 -0.04 2.79 2.75 1nafA1 ASN 286 HD21 0.00 -0.13 -0.10 -0.04 7.03 6.76 1nafA1 ASN 286 HD22 0.00 0.05 0.11 -0.04 7.74 7.86 1nafA1 LEU 287 H 0.00 0.43 -0.22 -0.55 8.37 8.04 1nafA1 LEU 287 HA -0.01 0.01 0.39 -0.75 4.35 3.99 1nafA1 LEU 287 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1nafA1 LEU 287 HB3 -0.00 0.09 0.21 -0.04 1.64 1.89 1nafA1 LEU 287 HG -0.03 -0.03 -0.24 -0.04 1.64 1.30 1nafA1 LEU 287 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.88 1nafA1 LEU 287 HD23 -0.02 0.06 0.06 -0.04 0.89 0.95 1nafA1 THR 288 H 0.01 0.68 0.01 -0.55 8.28 8.43 1nafA1 THR 288 HA 0.00 0.02 0.47 -0.75 4.39 4.13 1nafA1 THR 288 HB 0.02 0.08 0.18 -0.04 4.32 4.55 1nafA1 THR 288 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1nafA1 GLN 289 H 0.02 0.77 -0.06 -0.55 8.47 8.65 1nafA1 GLN 289 HA 0.03 -0.04 0.35 -0.75 4.36 3.95 1nafA1 GLN 289 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1nafA1 GLN 289 HB3 0.02 0.11 0.15 -0.04 2.02 2.25 1nafA1 GLN 289 HG2 0.03 0.01 -0.20 -0.04 2.40 2.20 1nafA1 GLN 289 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 1nafA1 GLN 289 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 1nafA1 GLN 289 HE22 0.02 0.03 -0.07 -0.04 7.69 7.63 1nafA1 VAL 290 H 0.03 0.55 -0.21 -0.55 8.24 8.06 1nafA1 VAL 290 HA 0.07 0.07 0.71 -0.75 4.13 4.22 1nafA1 VAL 290 HB 0.03 0.02 0.08 -0.04 2.12 2.22 1nafA1 VAL 290 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 1nafA1 VAL 290 HG23 0.07 0.01 -0.03 -0.04 0.95 0.96 1nafA1 ILE 291 H 0.03 0.55 0.00 -0.55 8.25 8.29 1nafA1 ILE 291 HA 0.12 0.03 0.44 -0.75 4.18 4.02 1nafA1 ILE 291 HB -0.01 0.08 0.16 -0.04 1.89 2.09 1nafA1 ILE 291 HG12 -0.28 -0.04 0.04 -0.04 1.49 1.17 1nafA1 ILE 291 HG13 -0.08 0.23 0.08 -0.04 1.21 1.40 1nafA1 ILE 291 HG23 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1nafA1 ILE 291 HD13 -0.16 -0.02 -0.28 -0.04 0.88 0.38 1nafA1 ASN 292 H 0.09 0.40 -0.39 -0.55 8.53 8.08 1nafA1 ASN 292 HA 0.13 0.06 0.63 -0.75 4.76 4.83 1nafA1 ASN 292 HB2 0.06 0.14 0.11 -0.04 2.88 3.14 1nafA1 ASN 292 HB3 0.05 -0.06 -0.02 -0.04 2.79 2.73 1nafA1 ASN 292 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 1nafA1 ASN 292 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1nafA1 LEU 293 H 0.09 0.43 -0.01 -0.55 8.37 8.33 1nafA1 LEU 293 HA 0.04 -0.01 0.38 -0.75 4.35 4.01 1nafA1 LEU 293 HB2 0.05 0.04 0.19 -0.04 1.64 1.88 1nafA1 LEU 293 HB3 0.08 0.07 0.22 -0.04 1.64 1.97 1nafA1 LEU 293 HG 0.03 -0.06 0.05 -0.04 1.64 1.62 1nafA1 LEU 293 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1nafA1 LEU 293 HD23 0.06 0.03 -0.31 -0.04 0.89 0.62 1nafA1 TYR 294 H 0.24 0.51 -0.32 -0.55 8.29 8.16 1nafA1 TYR 294 HA -0.03 0.11 0.48 -0.75 4.56 4.37 1nafA1 TYR 294 HB2 0.07 0.09 0.11 -0.04 3.06 3.29 1nafA1 TYR 294 HB3 0.15 0.08 0.12 -0.04 2.98 3.29 1nafA1 TYR 294 HD2 -0.32 0.07 -0.08 -0.04 7.15 6.78 1nafA1 TYR 294 HE2 -0.43 0.02 -0.01 -0.04 6.85 6.39 1nafA1 LYS 295 H 0.28 0.35 -0.18 -0.55 8.42 8.32 1nafA1 LYS 295 HA -0.05 -0.06 0.42 -0.75 4.32 3.88 1nafA1 LYS 295 HB2 0.16 0.14 0.28 -0.04 1.87 2.40 1nafA1 LYS 295 HB3 0.07 -0.08 0.02 -0.04 1.79 1.76 1nafA1 LYS 295 HG2 0.13 -0.08 0.07 -0.04 1.46 1.54 1nafA1 LYS 295 HG3 0.36 0.13 0.13 -0.04 1.46 2.04 1nafA1 LYS 295 HD2 0.17 0.03 0.02 -0.04 1.69 1.87 1nafA1 LYS 295 HD3 0.10 -0.05 0.02 -0.04 1.68 1.70 1nafA1 LYS 295 HE2 0.14 -0.03 0.00 -0.04 2.99 3.06 1nafA1 LYS 295 HE3 0.33 0.03 0.01 -0.04 2.99 3.31 1nafA1 GLN 296 H 0.01 0.45 -0.52 -0.55 8.47 7.87 1nafA1 GLN 296 HA -0.02 -0.06 0.36 -0.75 4.36 3.89 1nafA1 GLN 296 HB2 0.01 -0.05 0.05 -0.04 2.15 2.11 1nafA1 GLN 296 HB3 -0.01 0.31 0.11 -0.04 2.02 2.39 1nafA1 GLN 296 HG2 -0.02 0.02 0.04 -0.04 2.40 2.39 1nafA1 GLN 296 HG3 -0.00 -0.09 0.06 -0.04 2.39 2.32 1nafA1 GLN 296 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.88 1nafA1 GLN 296 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.62 1nafA1 LEU 297 H -0.17 0.51 -0.38 -0.55 8.37 7.78 1nafA1 LEU 297 HA -0.09 0.14 0.86 -0.75 4.35 4.51 1nafA1 LEU 297 HB2 -0.28 0.04 0.17 -0.04 1.64 1.52 1nafA1 LEU 297 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.48 1nafA1 LEU 297 HG -0.09 0.23 0.11 -0.04 1.64 1.84 1nafA1 LEU 297 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.86 1nafA1 LEU 297 HD23 -0.04 -0.05 -0.34 -0.04 0.89 0.42 1nafA1 VAL 298 H -0.43 0.41 0.15 -0.55 8.24 7.82 1nafA1 VAL 298 HA -0.22 0.02 0.40 -0.75 4.13 3.57 1nafA1 VAL 298 HB -0.71 0.02 0.10 -0.04 2.12 1.49 1nafA1 VAL 298 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.76 1nafA1 VAL 298 HG23 -0.11 -0.02 0.01 -0.04 0.95 0.79 1nafA1 ARG 299 H -0.12 0.50 -0.31 -0.55 8.46 7.99 1nafA1 ARG 299 HA -0.04 0.05 0.45 -0.75 4.34 4.04 1nafA1 ARG 299 HB2 -0.02 -0.12 0.03 -0.04 1.90 1.75 1nafA1 ARG 299 HB3 -0.03 0.41 0.11 -0.04 1.80 2.24 1nafA1 ARG 299 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 1nafA1 ARG 299 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.57 1nafA1 ARG 299 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1nafA1 ARG 299 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17