============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 16.848 27.366 74.095 -99.200 -91.000 HIS 2 0.900 13.607 28.172 80.263 -99.200 -91.000 HIS 3 0.900 11.361 24.086 77.909 -99.200 -91.000 HIS 4 0.900 8.158 24.550 81.357 -99.200 -91.000 TYR 19 0.840 -18.021 23.862 83.120 -99.200 -91.000 HIS 27 0.900 -20.527 20.190 71.618 -99.200 -91.000 PHE 29 1.000 -10.378 25.555 68.743 -99.200 -91.000 TYR 79 0.840 -8.797 29.795 57.644 -99.200 -91.000 PHE 87 1.000 -7.017 25.834 71.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0lC1 HIS 163 HA 0.00 -0.02 0.23 -0.75 4.63 4.09 2b0lC1 HIS 163 HB2 0.01 0.08 -0.02 -0.04 3.26 3.30 2b0lC1 HIS 163 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 2b0lC1 HIS 163 HD2 0.03 0.03 -0.01 -0.04 6.97 6.98 2b0lC1 HIS 163 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 2b0lC1 HIS 164 H -0.55 0.10 0.09 -0.55 8.41 7.51 2b0lC1 HIS 164 HA -0.39 -0.00 0.37 -0.75 4.63 3.85 2b0lC1 HIS 164 HB2 -0.15 0.21 -0.15 -0.04 3.26 3.13 2b0lC1 HIS 164 HB3 -0.27 -0.29 0.19 -0.04 3.20 2.78 2b0lC1 HIS 164 HD2 -0.16 0.07 -0.06 -0.04 6.97 6.77 2b0lC1 HIS 164 HE1 -0.21 0.01 0.04 -0.04 7.75 7.54 2b0lC1 HIS 165 H -0.30 -0.15 0.25 -0.55 8.41 7.67 2b0lC1 HIS 165 HA 0.13 0.28 0.90 -0.75 4.63 5.18 2b0lC1 HIS 165 HB2 0.16 0.00 -0.06 -0.04 3.26 3.32 2b0lC1 HIS 165 HB3 0.13 0.12 -0.09 -0.04 3.20 3.31 2b0lC1 HIS 165 HD2 0.12 0.08 -0.11 -0.04 6.97 7.01 2b0lC1 HIS 165 HE1 0.06 0.05 0.04 -0.04 7.75 7.86 2b0lC1 HIS 166 H 0.11 0.02 0.23 -0.55 8.41 8.22 2b0lC1 HIS 166 HA 0.13 0.09 0.21 -0.75 4.63 4.31 2b0lC1 HIS 166 HB2 -0.06 0.01 0.15 -0.04 3.26 3.33 2b0lC1 HIS 166 HB3 0.00 0.04 0.05 -0.04 3.20 3.25 2b0lC1 HIS 166 HD2 0.00 0.04 0.03 -0.04 6.97 7.00 2b0lC1 HIS 166 HE1 0.21 0.04 0.02 -0.04 7.75 7.99 2b0lC1 MET 167 H 0.11 0.13 -0.90 -0.55 8.47 7.26 2b0lC1 MET 167 HA 0.05 0.04 0.00 -0.75 4.52 3.86 2b0lC1 MET 167 HB2 0.05 0.07 -0.01 -0.04 2.15 2.23 2b0lC1 MET 167 HB3 0.03 0.06 -0.03 -0.04 2.03 2.05 2b0lC1 MET 167 HG2 0.00 -0.11 -0.03 -0.04 2.63 2.45 2b0lC1 MET 167 HG3 0.01 0.12 -0.03 -0.04 2.56 2.62 2b0lC1 MET 167 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 2b0lC1 SER 168 H 0.08 0.35 -0.03 -0.55 8.46 8.30 2b0lC1 SER 168 HA 0.04 0.11 0.65 -0.75 4.49 4.53 2b0lC1 SER 168 HB2 0.04 -0.10 0.02 -0.04 3.95 3.87 2b0lC1 SER 168 HB3 0.05 0.06 0.14 -0.04 3.93 4.14 2b0lC1 LYS 169 H 0.04 0.29 -0.09 -0.55 8.42 8.10 2b0lC1 LYS 169 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2b0lC1 LYS 169 HB2 -0.04 -0.05 0.15 -0.04 1.87 1.89 2b0lC1 LYS 169 HB3 -0.06 0.08 0.07 -0.04 1.79 1.85 2b0lC1 LYS 169 HG2 -0.06 0.01 0.00 -0.04 1.46 1.38 2b0lC1 LYS 169 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 2b0lC1 LYS 169 HD2 -0.16 0.00 0.01 -0.04 1.69 1.50 2b0lC1 LYS 169 HD3 -0.07 0.03 0.00 -0.04 1.68 1.60 2b0lC1 LYS 169 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 2b0lC1 LYS 169 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 2b0lC1 ALA 170 H 0.03 0.27 -0.32 -0.55 8.40 7.83 2b0lC1 ALA 170 HA 0.01 0.07 0.50 -0.75 4.34 4.16 2b0lC1 ALA 170 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2b0lC1 VAL 171 H 0.02 0.49 -0.01 -0.55 8.24 8.19 2b0lC1 VAL 171 HA 0.01 0.05 0.40 -0.75 4.13 3.84 2b0lC1 VAL 171 HB 0.02 -0.02 0.13 -0.04 2.12 2.22 2b0lC1 VAL 171 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 2b0lC1 VAL 171 HG23 0.02 0.12 0.11 -0.04 0.95 1.16 2b0lC1 VAL 172 H 0.03 0.52 -0.18 -0.55 8.24 8.06 2b0lC1 VAL 172 HA 0.09 0.04 0.47 -0.75 4.13 3.97 2b0lC1 VAL 172 HB 0.03 0.08 0.04 -0.04 2.12 2.23 2b0lC1 VAL 172 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 2b0lC1 VAL 172 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 2b0lC1 GLN 173 H 0.01 0.44 -0.23 -0.55 8.47 8.14 2b0lC1 GLN 173 HA 0.00 0.01 0.39 -0.75 4.36 4.01 2b0lC1 GLN 173 HB2 -0.00 0.29 0.29 -0.04 2.15 2.68 2b0lC1 GLN 173 HB3 0.00 0.01 0.18 -0.04 2.02 2.17 2b0lC1 GLN 173 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 2b0lC1 GLN 173 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 2b0lC1 GLN 173 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 2b0lC1 GLN 173 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 2b0lC1 MET 174 H 0.01 0.64 -0.02 -0.55 8.47 8.55 2b0lC1 MET 174 HA 0.01 0.01 0.30 -0.75 4.52 4.08 2b0lC1 MET 174 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2b0lC1 MET 174 HB3 0.01 -0.02 0.10 -0.04 2.03 2.09 2b0lC1 MET 174 HG2 0.01 0.15 0.16 -0.04 2.63 2.91 2b0lC1 MET 174 HG3 0.01 0.04 -0.15 -0.04 2.56 2.42 2b0lC1 MET 174 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 2b0lC1 ALA 175 H 0.02 0.36 -0.49 -0.55 8.40 7.75 2b0lC1 ALA 175 HA 0.02 0.01 0.50 -0.75 4.34 4.12 2b0lC1 ALA 175 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2b0lC1 ILE 176 H 0.04 0.56 -0.10 -0.55 8.25 8.20 2b0lC1 ILE 176 HA 0.05 -0.04 0.51 -0.75 4.18 3.94 2b0lC1 ILE 176 HB 0.01 0.15 0.14 -0.04 1.89 2.15 2b0lC1 ILE 176 HG12 0.02 -0.10 -0.00 -0.04 1.49 1.36 2b0lC1 ILE 176 HG13 0.04 0.48 0.17 -0.04 1.21 1.86 2b0lC1 ILE 176 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2b0lC1 ILE 176 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.69 2b0lC1 SER 177 H 0.02 0.32 -0.20 -0.55 8.46 8.05 2b0lC1 SER 177 HA 0.01 0.01 0.30 -0.75 4.49 4.06 2b0lC1 SER 177 HB2 0.01 0.13 0.13 -0.04 3.95 4.18 2b0lC1 SER 177 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2b0lC1 SER 178 H 0.02 0.26 -0.42 -0.55 8.46 7.78 2b0lC1 SER 178 HA 0.02 0.01 0.40 -0.75 4.49 4.16 2b0lC1 SER 178 HB2 0.02 -0.11 0.05 -0.04 3.95 3.87 2b0lC1 SER 178 HB3 0.01 0.01 0.10 -0.04 3.93 4.02 2b0lC1 LEU 179 H 0.04 0.25 -0.18 -0.55 8.37 7.94 2b0lC1 LEU 179 HA 0.04 -0.12 0.47 -0.75 4.35 3.99 2b0lC1 LEU 179 HB2 0.06 0.43 0.11 -0.04 1.64 2.20 2b0lC1 LEU 179 HB3 0.07 -0.28 -0.04 -0.04 1.64 1.36 2b0lC1 LEU 179 HG 0.06 0.20 0.06 -0.04 1.64 1.92 2b0lC1 LEU 179 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.80 2b0lC1 LEU 179 HD23 0.06 -0.03 0.04 -0.04 0.89 0.92 2b0lC1 SER 180 H 0.06 -0.11 0.13 -0.55 8.46 7.98 2b0lC1 SER 180 HA 0.06 0.34 0.75 -0.75 4.49 4.88 2b0lC1 SER 180 HB2 0.04 0.17 0.17 -0.04 3.95 4.29 2b0lC1 SER 180 HB3 0.06 -0.32 0.29 -0.04 3.93 3.91 2b0lC1 TYR 181 H 0.13 -0.12 0.27 -0.55 8.29 8.02 2b0lC1 TYR 181 HA 0.01 0.26 0.74 -0.75 4.56 4.82 2b0lC1 TYR 181 HB2 0.01 0.12 -0.13 -0.04 3.06 3.02 2b0lC1 TYR 181 HB3 0.01 -0.03 0.01 -0.04 2.98 2.92 2b0lC1 TYR 181 HD2 0.01 0.01 0.02 -0.04 7.15 7.15 2b0lC1 TYR 181 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 2b0lC1 SER 182 H 0.06 0.03 0.22 -0.55 8.46 8.22 2b0lC1 SER 182 HA -0.10 0.27 0.75 -0.75 4.49 4.65 2b0lC1 SER 182 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 2b0lC1 SER 182 HB3 -0.03 0.14 0.13 -0.04 3.93 4.13 2b0lC1 GLU 183 H 0.04 -0.03 0.03 -0.55 8.60 8.09 2b0lC1 GLU 183 HA 0.03 0.17 0.61 -0.75 4.29 4.35 2b0lC1 GLU 183 HB2 0.06 -0.19 0.13 -0.04 2.09 2.05 2b0lC1 GLU 183 HB3 0.05 0.16 0.01 -0.04 1.99 2.17 2b0lC1 GLU 183 HG2 0.03 0.12 0.04 -0.04 2.34 2.49 2b0lC1 GLU 183 HG3 0.03 -0.07 0.08 -0.04 2.34 2.35 2b0lC1 LEU 184 H 0.07 0.10 -0.48 -0.55 8.37 7.52 2b0lC1 LEU 184 HA 0.07 0.07 0.26 -0.75 4.35 4.00 2b0lC1 LEU 184 HB2 0.13 0.18 -0.04 -0.04 1.64 1.87 2b0lC1 LEU 184 HB3 0.17 0.07 -0.06 -0.04 1.64 1.78 2b0lC1 LEU 184 HG 0.07 -0.01 0.02 -0.04 1.64 1.68 2b0lC1 LEU 184 HD13 0.12 0.04 -0.01 -0.04 0.93 1.04 2b0lC1 LEU 184 HD23 0.05 -0.01 0.06 -0.04 0.89 0.95 2b0lC1 GLU 185 H -0.04 -0.07 -1.10 -0.55 8.60 6.85 2b0lC1 GLU 185 HA -0.01 0.19 0.76 -0.75 4.29 4.48 2b0lC1 GLU 185 HB2 -0.21 0.08 0.09 -0.04 2.09 2.00 2b0lC1 GLU 185 HB3 -0.13 -0.04 0.10 -0.04 1.99 1.88 2b0lC1 GLU 185 HG2 -0.12 -0.01 -0.37 -0.04 2.34 1.80 2b0lC1 GLU 185 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 2b0lC1 ALA 186 H 0.00 0.32 -0.17 -0.55 8.40 8.01 2b0lC1 ALA 186 HA -0.01 0.07 0.48 -0.75 4.34 4.13 2b0lC1 ALA 186 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2b0lC1 ILE 187 H 0.10 0.35 -0.35 -0.55 8.25 7.79 2b0lC1 ILE 187 HA 0.26 0.05 0.16 -0.75 4.18 3.89 2b0lC1 ILE 187 HB 0.12 0.05 -0.02 -0.04 1.89 2.01 2b0lC1 ILE 187 HG12 0.13 -0.01 -0.16 -0.04 1.49 1.40 2b0lC1 ILE 187 HG13 0.21 0.03 -0.12 -0.04 1.21 1.29 2b0lC1 ILE 187 HG23 0.20 0.01 -0.22 -0.04 0.93 0.88 2b0lC1 ILE 187 HD13 0.23 -0.04 -0.27 -0.04 0.88 0.75 2b0lC1 GLU 188 H 0.13 0.24 -0.50 -0.55 8.60 7.93 2b0lC1 GLU 188 HA 0.11 0.02 0.56 -0.75 4.29 4.23 2b0lC1 GLU 188 HB2 0.01 0.04 0.00 -0.04 2.09 2.10 2b0lC1 GLU 188 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 2b0lC1 GLU 188 HG2 0.16 0.12 0.03 -0.04 2.34 2.62 2b0lC1 GLU 188 HG3 0.05 -0.01 -0.13 -0.04 2.34 2.21 2b0lC1 HIS 189 H 0.26 0.29 -0.21 -0.55 8.41 8.20 2b0lC1 HIS 189 HA 0.01 0.10 0.55 -0.75 4.63 4.54 2b0lC1 HIS 189 HB2 0.01 0.07 0.09 -0.04 3.26 3.39 2b0lC1 HIS 189 HB3 0.00 -0.05 -0.03 -0.04 3.20 3.08 2b0lC1 HIS 189 HD2 -0.01 0.20 0.05 -0.04 6.97 7.16 2b0lC1 HIS 189 HE1 -0.01 0.05 0.04 -0.04 7.75 7.79 2b0lC1 ILE 190 H 0.14 0.23 -0.46 -0.55 8.25 7.61 2b0lC1 ILE 190 HA -0.02 0.02 0.53 -0.75 4.18 3.96 2b0lC1 ILE 190 HB 0.10 0.06 0.06 -0.04 1.89 2.07 2b0lC1 ILE 190 HG12 -0.04 -0.08 -0.09 -0.04 1.49 1.24 2b0lC1 ILE 190 HG13 0.03 -0.01 -0.08 -0.04 1.21 1.11 2b0lC1 ILE 190 HG23 -0.45 -0.01 -0.25 -0.04 0.93 0.17 2b0lC1 ILE 190 HD13 0.06 -0.02 -0.22 -0.04 0.88 0.65 2b0lC1 PHE 191 H 0.27 0.38 -0.12 -0.55 8.34 8.32 2b0lC1 PHE 191 HA 0.05 0.14 0.05 -0.75 4.62 4.11 2b0lC1 PHE 191 HB2 0.05 0.09 0.16 -0.04 3.15 3.41 2b0lC1 PHE 191 HB3 0.05 -0.01 -0.11 -0.04 3.06 2.95 2b0lC1 PHE 191 HD2 0.20 0.18 -0.03 -0.04 7.28 7.58 2b0lC1 PHE 191 HE2 0.09 -0.04 -0.14 -0.04 7.38 7.24 2b0lC1 PHE 191 HZ -0.15 -0.03 -0.15 -0.04 7.32 6.95 2b0lC1 GLU 192 H 0.15 0.09 0.05 -0.55 8.60 8.33 2b0lC1 GLU 192 HA 0.05 0.00 0.22 -0.75 4.29 3.81 2b0lC1 GLU 192 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2b0lC1 GLU 192 HB3 0.01 -0.08 0.08 -0.04 1.99 1.97 2b0lC1 GLU 192 HG2 -0.03 0.46 -0.04 -0.04 2.34 2.68 2b0lC1 GLU 192 HG3 -0.04 -0.05 -0.39 -0.04 2.34 1.82 2b0lC1 GLU 193 H 0.02 0.06 -0.84 -0.55 8.60 7.29 2b0lC1 GLU 193 HA -0.02 0.05 0.68 -0.75 4.29 4.25 2b0lC1 GLU 193 HB2 -0.00 0.32 -0.06 -0.04 2.09 2.31 2b0lC1 GLU 193 HB3 -0.01 -0.16 0.14 -0.04 1.99 1.91 2b0lC1 GLU 193 HG2 -0.09 0.02 -0.07 -0.04 2.34 2.16 2b0lC1 GLU 193 HG3 -0.07 0.00 0.07 -0.04 2.34 2.30 2b0lC1 LEU 194 H -0.01 0.07 0.02 -0.55 8.37 7.90 2b0lC1 LEU 194 HA -0.01 -0.18 0.30 -0.75 4.35 3.71 2b0lC1 LEU 194 HB2 -0.06 0.19 0.13 -0.04 1.64 1.85 2b0lC1 LEU 194 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 2b0lC1 LEU 194 HG -0.03 -0.08 0.05 -0.04 1.64 1.54 2b0lC1 LEU 194 HD13 -0.01 -0.04 0.08 -0.04 0.93 0.93 2b0lC1 LEU 194 HD23 -0.03 -0.00 0.11 -0.04 0.89 0.92 2b0lC1 ASP 195 H -0.00 -0.15 0.06 -0.55 8.40 7.75 2b0lC1 ASP 195 HA 0.02 0.28 0.20 -0.75 4.63 4.37 2b0lC1 ASP 195 HB2 0.01 -0.10 0.07 -0.04 2.71 2.65 2b0lC1 ASP 195 HB3 0.01 -0.09 0.13 -0.04 2.70 2.71 2b0lC1 GLY 196 H 0.03 0.07 0.16 -0.55 8.43 8.15 2b0lC1 GLY 196 HA2 0.03 -0.09 0.39 -0.51 4.01 3.83 2b0lC1 GLY 196 HA3 0.02 0.22 0.82 -0.51 4.01 4.56 2b0lC1 ASN 197 H 0.03 0.09 0.20 -0.55 8.53 8.31 2b0lC1 ASN 197 HA 0.07 0.11 0.59 -0.75 4.76 4.78 2b0lC1 ASN 197 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 2b0lC1 ASN 197 HB3 0.04 -0.01 0.07 -0.04 2.79 2.84 2b0lC1 ASN 197 HD21 0.04 0.14 0.05 -0.04 7.03 7.22 2b0lC1 ASN 197 HD22 0.04 -0.08 0.01 -0.04 7.74 7.67 2b0lC1 GLU 198 H 0.02 0.21 -0.21 -0.55 8.60 8.08 2b0lC1 GLU 198 HA -0.06 0.12 0.59 -0.75 4.29 4.19 2b0lC1 GLU 198 HB2 -0.09 0.04 0.23 -0.04 2.09 2.23 2b0lC1 GLU 198 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 2b0lC1 GLU 198 HG2 0.04 -0.05 -0.16 -0.04 2.34 2.13 2b0lC1 GLU 198 HG3 0.04 -0.00 -0.08 -0.04 2.34 2.26 2b0lC1 GLY 199 H -0.23 0.64 0.41 -0.55 8.43 8.71 2b0lC1 GLY 199 HA2 0.03 -0.05 0.36 -0.51 4.01 3.85 2b0lC1 GLY 199 HA3 -0.04 0.26 0.55 -0.51 4.01 4.27 2b0lC1 LEU 200 H 0.03 0.22 0.17 -0.55 8.37 8.24 2b0lC1 LEU 200 HA 0.02 0.24 1.05 -0.75 4.35 4.91 2b0lC1 LEU 200 HB2 0.19 -0.03 -0.07 -0.04 1.64 1.69 2b0lC1 LEU 200 HB3 0.07 0.00 0.09 -0.04 1.64 1.76 2b0lC1 LEU 200 HG 0.06 -0.01 -0.38 -0.04 1.64 1.27 2b0lC1 LEU 200 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.82 2b0lC1 LEU 200 HD23 0.02 -0.02 -0.32 -0.04 0.89 0.54 2b0lC1 LEU 201 H -0.02 0.89 0.33 -0.55 8.37 9.03 2b0lC1 LEU 201 HA -0.02 0.15 0.88 -0.75 4.35 4.60 2b0lC1 LEU 201 HB2 -0.08 0.11 -0.12 -0.04 1.64 1.51 2b0lC1 LEU 201 HB3 -0.10 0.09 0.01 -0.04 1.64 1.60 2b0lC1 LEU 201 HG -0.03 -0.05 -0.38 -0.04 1.64 1.14 2b0lC1 LEU 201 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 2b0lC1 LEU 201 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.59 2b0lC1 VAL 202 H -0.01 0.21 0.22 -0.55 8.24 8.11 2b0lC1 VAL 202 HA -0.01 0.22 0.99 -0.75 4.13 4.58 2b0lC1 VAL 202 HB -0.00 -0.11 0.12 -0.04 2.12 2.09 2b0lC1 VAL 202 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 2b0lC1 VAL 202 HG23 0.00 0.02 -0.24 -0.04 0.95 0.68 2b0lC1 ALA 203 H -0.01 0.29 0.08 -0.55 8.40 8.22 2b0lC1 ALA 203 HA -0.01 0.11 0.69 -0.75 4.34 4.37 2b0lC1 ALA 203 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2b0lC1 SER 204 H -0.00 0.06 -0.31 -0.55 8.46 7.66 2b0lC1 SER 204 HA -0.01 0.22 0.70 -0.75 4.49 4.65 2b0lC1 SER 204 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 2b0lC1 SER 204 HB3 -0.00 0.01 -0.15 -0.04 3.93 3.75 2b0lC1 LYS 205 H -0.00 0.11 0.13 -0.55 8.42 8.11 2b0lC1 LYS 205 HA 0.00 0.22 0.85 -0.75 4.32 4.64 2b0lC1 LYS 205 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 2b0lC1 LYS 205 HB3 0.01 0.09 0.02 -0.04 1.79 1.86 2b0lC1 LYS 205 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 2b0lC1 LYS 205 HG3 0.00 -0.04 0.01 -0.04 1.46 1.40 2b0lC1 LYS 205 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 2b0lC1 LYS 205 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2b0lC1 LYS 205 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2b0lC1 LYS 205 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 2b0lC1 ILE 206 H -0.00 0.20 0.17 -0.55 8.25 8.07 2b0lC1 ILE 206 HA 0.02 0.19 0.52 -0.75 4.18 4.15 2b0lC1 ILE 206 HB -0.01 -0.06 -0.04 -0.04 1.89 1.75 2b0lC1 ILE 206 HG12 -0.01 1.31 0.56 -0.04 1.49 3.31 2b0lC1 ILE 206 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 2b0lC1 ILE 206 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 2b0lC1 ILE 206 HD13 0.01 -0.13 0.04 -0.04 0.88 0.76 2b0lC1 ALA 207 H -0.01 -0.02 -0.79 -0.55 8.40 7.03 2b0lC1 ALA 207 HA -0.03 0.19 0.37 -0.75 4.34 4.12 2b0lC1 ALA 207 HB3 -0.01 0.05 -0.15 -0.04 1.41 1.26 2b0lC1 ASP 208 H -0.01 0.23 -0.45 -0.55 8.40 7.62 2b0lC1 ASP 208 HA -0.01 0.13 0.61 -0.75 4.63 4.60 2b0lC1 ASP 208 HB2 -0.00 0.08 0.11 -0.04 2.71 2.85 2b0lC1 ASP 208 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 2b0lC1 ARG 209 H -0.03 0.04 -0.44 -0.55 8.46 7.49 2b0lC1 ARG 209 HA -0.00 0.20 0.73 -0.75 4.34 4.51 2b0lC1 ARG 209 HB2 0.01 0.00 -0.13 -0.04 1.90 1.75 2b0lC1 ARG 209 HB3 0.02 0.06 0.00 -0.04 1.80 1.84 2b0lC1 ARG 209 HG2 0.06 0.01 0.20 -0.04 1.67 1.89 2b0lC1 ARG 209 HG3 0.03 -0.02 0.03 -0.04 1.67 1.68 2b0lC1 ARG 209 HD2 0.18 0.02 -0.06 -0.04 3.22 3.31 2b0lC1 ARG 209 HD3 0.09 -0.00 0.01 -0.04 3.22 3.28 2b0lC1 VAL 210 H -0.08 -0.05 -0.08 -0.55 8.24 7.48 2b0lC1 VAL 210 HA -0.24 0.23 0.65 -0.75 4.13 4.01 2b0lC1 VAL 210 HB -0.15 -0.05 -0.08 -0.04 2.12 1.79 2b0lC1 VAL 210 HG13 -0.21 0.01 -0.07 -0.04 0.97 0.66 2b0lC1 VAL 210 HG23 -0.61 0.01 -0.04 -0.04 0.95 0.27 2b0lC1 GLY 211 H -0.04 0.12 -0.19 -0.55 8.43 7.77 2b0lC1 GLY 211 HA2 -0.05 -0.15 -0.05 -0.51 4.01 3.26 2b0lC1 GLY 211 HA3 -0.03 0.11 0.09 -0.51 4.01 3.67 2b0lC1 ILE 212 H -0.04 0.55 0.18 -0.55 8.25 8.39 2b0lC1 ILE 212 HA -0.03 0.07 0.53 -0.75 4.18 4.00 2b0lC1 ILE 212 HB -0.07 0.16 -0.59 -0.04 1.89 1.35 2b0lC1 ILE 212 HG12 -0.03 -0.09 -0.03 -0.04 1.49 1.31 2b0lC1 ILE 212 HG13 -0.02 -0.24 0.17 -0.04 1.21 1.07 2b0lC1 ILE 212 HG23 -0.04 0.02 -0.23 -0.04 0.93 0.63 2b0lC1 ILE 212 HD13 -0.04 0.06 0.06 -0.04 0.88 0.91 2b0lC1 THR 213 H -0.02 0.09 0.14 -0.55 8.28 7.95 2b0lC1 THR 213 HA -0.01 0.17 0.18 -0.75 4.39 3.98 2b0lC1 THR 213 HB -0.01 -0.27 0.09 -0.04 4.32 4.10 2b0lC1 THR 213 HG23 -0.00 0.02 0.13 -0.04 1.22 1.32 2b0lC1 ARG 214 H -0.01 0.22 0.22 -0.55 8.46 8.34 2b0lC1 ARG 214 HA -0.01 0.18 0.70 -0.75 4.34 4.46 2b0lC1 ARG 214 HB2 -0.00 0.02 0.20 -0.04 1.90 2.08 2b0lC1 ARG 214 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 2b0lC1 ARG 214 HG2 -0.01 0.10 0.18 -0.04 1.67 1.90 2b0lC1 ARG 214 HG3 -0.00 0.07 0.10 -0.04 1.67 1.80 2b0lC1 ARG 214 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 2b0lC1 ARG 214 HD3 -0.00 -0.08 0.09 -0.04 3.22 3.19 2b0lC1 SER 215 H -0.00 0.07 -0.15 -0.55 8.46 7.83 2b0lC1 SER 215 HA 0.00 0.18 0.32 -0.75 4.49 4.24 2b0lC1 SER 215 HB2 0.00 0.08 0.03 -0.04 3.95 4.02 2b0lC1 SER 215 HB3 0.00 0.07 0.06 -0.04 3.93 4.03 2b0lC1 VAL 216 H -0.00 0.13 -0.34 -0.55 8.24 7.48 2b0lC1 VAL 216 HA 0.01 0.20 0.72 -0.75 4.13 4.31 2b0lC1 VAL 216 HB 0.00 0.05 -0.11 -0.04 2.12 2.02 2b0lC1 VAL 216 HG13 0.00 0.01 -0.05 -0.04 0.97 0.90 2b0lC1 VAL 216 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2b0lC1 ILE 217 H -0.00 0.25 -0.16 -0.55 8.25 7.79 2b0lC1 ILE 217 HA 0.02 0.12 0.63 -0.75 4.18 4.19 2b0lC1 ILE 217 HB -0.00 0.07 0.08 -0.04 1.89 2.00 2b0lC1 ILE 217 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 2b0lC1 ILE 217 HG13 0.00 -0.04 -0.03 -0.04 1.21 1.11 2b0lC1 ILE 217 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.66 2b0lC1 ILE 217 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 2b0lC1 VAL 218 H 0.00 0.35 -0.27 -0.55 8.24 7.77 2b0lC1 VAL 218 HA 0.01 0.13 0.62 -0.75 4.13 4.13 2b0lC1 VAL 218 HB 0.01 -0.03 0.14 -0.04 2.12 2.19 2b0lC1 VAL 218 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 2b0lC1 VAL 218 HG23 0.00 0.04 0.04 -0.04 0.95 1.00 2b0lC1 ASN 219 H 0.01 0.11 -0.45 -0.55 8.53 7.66 2b0lC1 ASN 219 HA 0.02 0.09 0.24 -0.75 4.76 4.35 2b0lC1 ASN 219 HB2 0.01 -0.02 0.28 -0.04 2.88 3.12 2b0lC1 ASN 219 HB3 0.02 -0.02 0.06 -0.04 2.79 2.80 2b0lC1 ASN 219 HD21 0.01 -0.06 0.03 -0.04 7.03 6.96 2b0lC1 ASN 219 HD22 0.01 -0.10 0.00 -0.04 7.74 7.61 2b0lC1 ALA 220 H 0.03 0.35 -0.31 -0.55 8.40 7.93 2b0lC1 ALA 220 HA 0.05 0.09 0.70 -0.75 4.34 4.43 2b0lC1 ALA 220 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 2b0lC1 LEU 221 H 0.04 0.30 -0.35 -0.55 8.37 7.82 2b0lC1 LEU 221 HA 0.09 0.05 0.42 -0.75 4.35 4.16 2b0lC1 LEU 221 HB2 0.02 0.24 0.09 -0.04 1.64 1.95 2b0lC1 LEU 221 HB3 0.01 0.03 -0.13 -0.04 1.64 1.51 2b0lC1 LEU 221 HG -0.00 -0.01 -0.10 -0.04 1.64 1.49 2b0lC1 LEU 221 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.88 2b0lC1 LEU 221 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 2b0lC1 ARG 222 H 0.02 0.31 -0.37 -0.55 8.46 7.86 2b0lC1 ARG 222 HA 0.01 0.07 0.56 -0.75 4.34 4.22 2b0lC1 ARG 222 HB2 0.02 0.14 0.07 -0.04 1.90 2.09 2b0lC1 ARG 222 HB3 0.01 -0.04 -0.00 -0.04 1.80 1.73 2b0lC1 ARG 222 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 2b0lC1 ARG 222 HG3 0.01 -0.07 -0.13 -0.04 1.67 1.44 2b0lC1 ARG 222 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2b0lC1 ARG 222 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2b0lC1 LYS 223 H 0.03 0.29 -0.52 -0.55 8.42 7.67 2b0lC1 LYS 223 HA 0.01 0.06 0.35 -0.75 4.32 3.99 2b0lC1 LYS 223 HB2 0.04 0.12 0.16 -0.04 1.87 2.14 2b0lC1 LYS 223 HB3 0.03 0.04 -0.01 -0.04 1.79 1.80 2b0lC1 LYS 223 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.38 2b0lC1 LYS 223 HG3 0.02 0.25 0.11 -0.04 1.46 1.79 2b0lC1 LYS 223 HD2 0.04 -0.14 0.01 -0.04 1.69 1.56 2b0lC1 LYS 223 HD3 0.03 0.05 -0.36 -0.04 1.68 1.36 2b0lC1 LYS 223 HE2 0.03 0.10 -0.02 -0.04 2.99 3.05 2b0lC1 LYS 223 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 2b0lC1 LEU 224 H 0.02 0.40 -0.08 -0.55 8.37 8.17 2b0lC1 LEU 224 HA -0.06 0.09 0.55 -0.75 4.35 4.18 2b0lC1 LEU 224 HB2 -0.02 0.08 -0.05 -0.04 1.64 1.61 2b0lC1 LEU 224 HB3 -0.30 -0.06 0.05 -0.04 1.64 1.29 2b0lC1 LEU 224 HG 0.06 0.11 0.04 -0.04 1.64 1.81 2b0lC1 LEU 224 HD13 0.27 -0.02 -0.13 -0.04 0.93 1.00 2b0lC1 LEU 224 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.86 2b0lC1 GLU 225 H -0.01 0.17 -0.98 -0.55 8.60 7.23 2b0lC1 GLU 225 HA -0.04 0.30 0.82 -0.75 4.29 4.62 2b0lC1 GLU 225 HB2 -0.01 0.35 0.11 -0.04 2.09 2.51 2b0lC1 GLU 225 HB3 -0.01 0.00 0.16 -0.04 1.99 2.10 2b0lC1 GLU 225 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2b0lC1 GLU 225 HG3 -0.02 0.20 0.00 -0.04 2.34 2.48 2b0lC1 SER 226 H -0.01 0.54 0.20 -0.55 8.46 8.64 2b0lC1 SER 226 HA -0.00 0.07 0.50 -0.75 4.49 4.30 2b0lC1 SER 226 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2b0lC1 SER 226 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2b0lC1 ALA 227 H -0.01 0.26 -0.22 -0.55 8.40 7.88 2b0lC1 ALA 227 HA -0.00 0.09 0.65 -0.75 4.34 4.31 2b0lC1 ALA 227 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 2b0lC1 GLY 228 H -0.04 -0.01 -0.52 -0.55 8.43 7.32 2b0lC1 GLY 228 HA2 -0.03 0.24 0.21 -0.51 4.01 3.92 2b0lC1 GLY 228 HA3 -0.02 0.09 0.27 -0.51 4.01 3.84 2b0lC1 VAL 229 H -0.10 0.25 0.11 -0.55 8.24 7.96 2b0lC1 VAL 229 HA -0.10 0.02 0.58 -0.75 4.13 3.87 2b0lC1 VAL 229 HB -0.31 0.11 0.15 -0.04 2.12 2.04 2b0lC1 VAL 229 HG13 -0.82 -0.03 -0.06 -0.04 0.97 0.02 2b0lC1 VAL 229 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 2b0lC1 ILE 230 H -0.12 0.51 0.30 -0.55 8.25 8.39 2b0lC1 ILE 230 HA -0.09 0.15 1.03 -0.75 4.18 4.52 2b0lC1 ILE 230 HB -0.02 0.10 0.07 -0.04 1.89 2.00 2b0lC1 ILE 230 HG12 -0.05 -0.13 -0.33 -0.04 1.49 0.94 2b0lC1 ILE 230 HG13 -0.04 -0.04 -0.37 -0.04 1.21 0.72 2b0lC1 ILE 230 HG23 -0.21 -0.02 -0.24 -0.04 0.93 0.42 2b0lC1 ILE 230 HD13 0.02 0.04 -0.24 -0.04 0.88 0.65 2b0lC1 GLU 231 H -0.05 0.34 0.34 -0.55 8.60 8.69 2b0lC1 GLU 231 HA -0.02 0.20 0.65 -0.75 4.29 4.36 2b0lC1 GLU 231 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2b0lC1 GLU 231 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 2b0lC1 GLU 231 HG2 -0.01 0.01 0.11 -0.04 2.34 2.40 2b0lC1 GLU 231 HG3 -0.00 -0.05 -0.12 -0.04 2.34 2.13 2b0lC1 SER 232 H 0.01 0.19 0.05 -0.55 8.46 8.16 2b0lC1 SER 232 HA -0.05 0.45 1.11 -0.75 4.49 5.25 2b0lC1 SER 232 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.83 2b0lC1 SER 232 HB3 -0.04 0.02 -0.26 -0.04 3.93 3.60 2b0lC1 ARG 233 H 0.20 0.49 0.26 -0.55 8.46 8.85 2b0lC1 ARG 233 HA 0.07 0.08 0.73 -0.75 4.34 4.46 2b0lC1 ARG 233 HB2 0.25 0.00 0.07 -0.04 1.90 2.18 2b0lC1 ARG 233 HB3 0.16 -0.00 0.04 -0.04 1.80 1.95 2b0lC1 ARG 233 HG2 0.01 0.03 -0.04 -0.04 1.67 1.62 2b0lC1 ARG 233 HG3 0.04 -0.04 0.09 -0.04 1.67 1.72 2b0lC1 ARG 233 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2b0lC1 ARG 233 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 2b0lC1 SER 234 H 0.03 0.05 0.10 -0.55 8.46 8.09 2b0lC1 SER 234 HA 0.03 0.20 0.43 -0.75 4.49 4.39 2b0lC1 SER 234 HB2 0.01 -0.06 0.23 -0.04 3.95 4.09 2b0lC1 SER 234 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 2b0lC1 LEU 235 H 0.01 0.07 0.12 -0.55 8.37 8.03 2b0lC1 LEU 235 HA 0.00 -0.05 0.37 -0.75 4.35 3.93 2b0lC1 LEU 235 HB2 0.00 -0.02 0.08 -0.04 1.64 1.65 2b0lC1 LEU 235 HB3 -0.00 0.10 0.11 -0.04 1.64 1.81 2b0lC1 LEU 235 HG -0.00 -0.03 -0.06 -0.04 1.64 1.51 2b0lC1 LEU 235 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2b0lC1 LEU 235 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2b0lC1 GLY 236 H 0.00 0.09 -0.12 -0.55 8.43 7.86 2b0lC1 GLY 236 HA2 0.01 -0.07 0.81 -0.51 4.01 4.25 2b0lC1 GLY 236 HA3 0.01 0.37 0.24 -0.51 4.01 4.12 2b0lC1 MET 237 H 0.00 0.13 -0.03 -0.55 8.47 8.03 2b0lC1 MET 237 HA 0.00 0.15 0.55 -0.75 4.52 4.47 2b0lC1 MET 237 HB2 -0.00 0.01 -0.04 -0.04 2.15 2.08 2b0lC1 MET 237 HB3 -0.00 0.04 0.10 -0.04 2.03 2.14 2b0lC1 MET 237 HG2 -0.00 -0.11 0.04 -0.04 2.63 2.53 2b0lC1 MET 237 HG3 -0.00 0.03 0.02 -0.04 2.56 2.56 2b0lC1 MET 237 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2b0lC1 LYS 238 H 0.00 0.02 -0.06 -0.55 8.42 7.82 2b0lC1 LYS 238 HA 0.00 0.20 0.45 -0.75 4.32 4.22 2b0lC1 LYS 238 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 2b0lC1 LYS 238 HB3 0.01 -0.04 0.18 -0.04 1.79 1.89 2b0lC1 LYS 238 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2b0lC1 LYS 238 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.26 2b0lC1 LYS 238 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.61 2b0lC1 LYS 238 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2b0lC1 LYS 238 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 2b0lC1 LYS 238 HE3 0.00 0.12 0.16 -0.04 2.99 3.23 2b0lC1 GLY 239 H 0.01 0.18 0.17 -0.55 8.43 8.25 2b0lC1 GLY 239 HA2 0.01 0.12 0.50 -0.51 4.01 4.13 2b0lC1 GLY 239 HA3 0.01 -0.01 -0.05 -0.51 4.01 3.45 2b0lC1 THR 240 H 0.01 0.45 0.16 -0.55 8.28 8.35 2b0lC1 THR 240 HA 0.05 0.31 0.73 -0.75 4.39 4.73 2b0lC1 THR 240 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2b0lC1 THR 240 HG23 -0.01 -0.05 0.05 -0.04 1.22 1.17 2b0lC1 TYR 241 H 0.17 0.53 0.30 -0.55 8.29 8.73 2b0lC1 TYR 241 HA -0.03 0.14 0.79 -0.75 4.56 4.71 2b0lC1 TYR 241 HB2 -0.02 -0.04 -0.03 -0.04 3.06 2.94 2b0lC1 TYR 241 HB3 -0.01 0.02 0.10 -0.04 2.98 3.05 2b0lC1 TYR 241 HD2 -0.01 -0.11 -0.14 -0.04 7.15 6.84 2b0lC1 TYR 241 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.67 2b0lC1 ILE 242 H -0.84 0.45 0.38 -0.55 8.25 7.69 2b0lC1 ILE 242 HA -0.33 0.32 1.06 -0.75 4.18 4.47 2b0lC1 ILE 242 HB -0.25 0.12 0.09 -0.04 1.89 1.80 2b0lC1 ILE 242 HG12 -0.16 -0.04 -0.14 -0.04 1.49 1.11 2b0lC1 ILE 242 HG13 -0.14 0.07 -0.16 -0.04 1.21 0.93 2b0lC1 ILE 242 HG23 -0.25 -0.02 -0.27 -0.04 0.93 0.35 2b0lC1 ILE 242 HD13 -0.12 0.02 -0.18 -0.04 0.88 0.56 2b0lC1 LYS 243 H -0.22 0.54 0.41 -0.55 8.42 8.61 2b0lC1 LYS 243 HA -0.13 0.19 1.08 -0.75 4.32 4.70 2b0lC1 LYS 243 HB2 -0.12 -0.03 -0.03 -0.04 1.87 1.65 2b0lC1 LYS 243 HB3 -0.05 -0.08 0.12 -0.04 1.79 1.73 2b0lC1 LYS 243 HG2 0.00 -0.01 -0.26 -0.04 1.46 1.15 2b0lC1 LYS 243 HG3 -0.00 0.10 0.04 -0.04 1.46 1.55 2b0lC1 LYS 243 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.65 2b0lC1 LYS 243 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.61 2b0lC1 LYS 243 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 2b0lC1 LYS 243 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 2b0lC1 VAL 244 H 0.03 0.55 0.26 -0.55 8.24 8.52 2b0lC1 VAL 244 HA -0.01 0.16 0.98 -0.75 4.13 4.51 2b0lC1 VAL 244 HB 0.13 0.09 0.29 -0.04 2.12 2.59 2b0lC1 VAL 244 HG13 0.16 0.03 0.02 -0.04 0.97 1.13 2b0lC1 VAL 244 HG23 0.41 0.00 -0.09 -0.04 0.95 1.23 2b0lC1 LEU 245 H -0.04 0.31 0.16 -0.55 8.37 8.25 2b0lC1 LEU 245 HA 0.01 -0.02 0.21 -0.75 4.35 3.79 2b0lC1 LEU 245 HB2 -0.03 0.12 0.06 -0.04 1.64 1.74 2b0lC1 LEU 245 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2b0lC1 LEU 245 HG 0.00 -0.05 -0.03 -0.04 1.64 1.53 2b0lC1 LEU 245 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2b0lC1 LEU 245 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 2b0lC1 ASN 246 H -0.02 0.24 0.02 -0.55 8.53 8.22 2b0lC1 ASN 246 HA 0.03 0.09 0.68 -0.75 4.76 4.81 2b0lC1 ASN 246 HB2 0.01 0.12 0.18 -0.04 2.88 3.15 2b0lC1 ASN 246 HB3 0.07 -0.30 0.01 -0.04 2.79 2.53 2b0lC1 ASN 246 HD21 0.03 -0.00 0.10 -0.04 7.03 7.12 2b0lC1 ASN 246 HD22 0.05 -0.06 0.04 -0.04 7.74 7.73 2b0lC1 ASN 247 H 0.04 0.15 0.24 -0.55 8.53 8.41 2b0lC1 ASN 247 HA 0.05 0.23 0.63 -0.75 4.76 4.92 2b0lC1 ASN 247 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 2b0lC1 ASN 247 HB3 0.03 0.09 0.16 -0.04 2.79 3.02 2b0lC1 ASN 247 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 2b0lC1 ASN 247 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 2b0lC1 LYS 248 H 0.06 0.06 -0.13 -0.55 8.42 7.86 2b0lC1 LYS 248 HA 0.01 0.15 0.31 -0.75 4.32 4.03 2b0lC1 LYS 248 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.82 2b0lC1 LYS 248 HB3 0.02 0.06 -0.14 -0.04 1.79 1.69 2b0lC1 LYS 248 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 2b0lC1 LYS 248 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2b0lC1 LYS 248 HD2 0.04 -0.10 -0.11 -0.04 1.69 1.47 2b0lC1 LYS 248 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2b0lC1 LYS 248 HE2 0.04 -0.10 0.02 -0.04 2.99 2.90 2b0lC1 LYS 248 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 2b0lC1 PHE 249 H 0.16 0.18 -0.42 -0.55 8.34 7.70 2b0lC1 PHE 249 HA -0.08 0.05 0.17 -0.75 4.62 4.01 2b0lC1 PHE 249 HB2 -0.08 -0.03 0.05 -0.04 3.15 3.04 2b0lC1 PHE 249 HB3 -0.08 0.16 0.06 -0.04 3.06 3.16 2b0lC1 PHE 249 HD2 -0.18 0.01 -0.08 -0.04 7.28 6.98 2b0lC1 PHE 249 HE2 -1.30 0.03 -0.12 -0.04 7.38 5.94 2b0lC1 PHE 249 HZ -1.37 0.00 -0.12 -0.04 7.32 5.79 2b0lC1 LEU 250 H 0.08 0.24 -0.16 -0.55 8.37 7.98 2b0lC1 LEU 250 HA -0.36 0.08 0.44 -0.75 4.35 3.76 2b0lC1 LEU 250 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 2b0lC1 LEU 250 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 2b0lC1 LEU 250 HG 0.19 0.00 0.04 -0.04 1.64 1.83 2b0lC1 LEU 250 HD13 0.09 0.03 -0.00 -0.04 0.93 1.01 2b0lC1 LEU 250 HD23 0.15 0.02 -0.09 -0.04 0.89 0.94 2b0lC1 ILE 251 H -0.06 0.18 -0.37 -0.55 8.25 7.46 2b0lC1 ILE 251 HA -0.06 0.06 0.22 -0.75 4.18 3.65 2b0lC1 ILE 251 HB -0.03 0.03 0.12 -0.04 1.89 1.97 2b0lC1 ILE 251 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 2b0lC1 ILE 251 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 2b0lC1 ILE 251 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 2b0lC1 ILE 251 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 2b0lC1 GLU 252 H -0.12 0.53 -0.16 -0.55 8.60 8.30 2b0lC1 GLU 252 HA -0.09 0.01 0.59 -0.75 4.29 4.05 2b0lC1 GLU 252 HB2 -0.17 0.14 0.07 -0.04 2.09 2.10 2b0lC1 GLU 252 HB3 -0.11 -0.03 -0.03 -0.04 1.99 1.77 2b0lC1 GLU 252 HG2 -0.05 0.04 0.00 -0.04 2.34 2.30 2b0lC1 GLU 252 HG3 -0.04 -0.07 -0.07 -0.04 2.34 2.13 2b0lC1 LEU 253 H -0.31 0.32 -0.39 -0.55 8.37 7.45 2b0lC1 LEU 253 HA -0.21 0.04 0.37 -0.75 4.35 3.79 2b0lC1 LEU 253 HB2 -0.78 -0.01 0.02 -0.04 1.64 0.83 2b0lC1 LEU 253 HB3 -0.47 0.04 0.17 -0.04 1.64 1.33 2b0lC1 LEU 253 HG -0.14 0.04 -0.23 -0.04 1.64 1.26 2b0lC1 LEU 253 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 2b0lC1 LEU 253 HD23 -0.31 -0.02 -0.10 -0.04 0.89 0.42 2b0lC1 GLU 254 H -0.14 0.94 0.16 -0.55 8.60 9.01 2b0lC1 GLU 254 HA -0.06 0.06 0.57 -0.75 4.29 4.10 2b0lC1 GLU 254 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 2b0lC1 GLU 254 HB3 -0.06 0.02 0.02 -0.04 1.99 1.93 2b0lC1 GLU 254 HG2 -0.03 0.03 0.17 -0.04 2.34 2.47 2b0lC1 GLU 254 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 2b0lC1 ASN 255 H -0.09 0.01 -1.33 -0.55 8.53 6.57 2b0lC1 ASN 255 HA -0.04 0.10 0.65 -0.75 4.76 4.71 2b0lC1 ASN 255 HB2 -0.06 0.27 0.13 -0.04 2.88 3.17 2b0lC1 ASN 255 HB3 -0.06 -0.10 0.26 -0.04 2.79 2.86 2b0lC1 ASN 255 HD21 -0.03 -0.08 -0.00 -0.04 7.03 6.88 2b0lC1 ASN 255 HD22 -0.04 0.07 0.00 -0.04 7.74 7.73 2b0lC1 LEU 256 H -0.04 0.13 0.06 -0.55 8.37 7.98 2b0lC1 LEU 256 HA -0.01 0.09 0.09 -0.75 4.35 3.76 2b0lC1 LEU 256 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 2b0lC1 LEU 256 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 2b0lC1 LEU 256 HG 0.00 0.02 0.04 -0.04 1.64 1.67 2b0lC1 LEU 256 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 2b0lC1 LEU 256 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85