============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 -1.292 67.095 10.002 -99.200 -91.000 PHE 12 1.000 2.475 52.849 6.023 -99.200 -91.000 PHE 16 1.000 6.276 50.628 8.139 -99.200 -91.000 PHE 20 1.000 -2.869 52.221 5.680 -99.200 -91.000 HIS 21 0.900 -4.020 56.830 0.373 -99.200 -91.000 PHE 27 1.000 -13.897 46.347 2.484 -99.200 -91.000 TRP 37 1.040 -10.491 43.744 8.532 -99.200 -91.000 TRP6 37 1.020 -11.367 45.849 7.853 -99.200 -91.000 PHE 42 1.000 0.392 56.277 12.477 -99.200 -91.000 PHE 48 1.000 -0.354 47.250 26.782 -99.200 -91.000 PHE 49 1.000 5.015 44.684 17.224 -99.200 -91.000 PHE 53 1.000 3.501 36.404 16.906 -99.200 -91.000 PHE 62 1.000 0.204 35.727 6.811 -99.200 -91.000 HIS 70 0.900 10.867 59.080 11.671 -99.200 -91.000 TYR 78 0.840 -0.530 44.710 14.704 -99.200 -91.000 PHE 82 1.000 -9.253 39.802 12.881 -99.200 -91.000 PHE 121 1.000 4.789 47.043 3.167 -99.200 -91.000 TRP 122 1.040 1.452 42.713 2.149 -99.200 -91.000 TRP6 122 1.020 1.224 43.772 4.268 -99.200 -91.000 PHE 123 1.000 9.323 37.095 -1.674 -99.200 -91.000 HIS 134 0.900 -0.510 31.742 13.641 -99.200 -91.000 TRP 140 1.040 -3.947 38.215 -0.896 -99.200 -91.000 TRP6 140 1.020 -2.512 40.096 -0.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f08A1 GLY 156 HA2 0.01 -0.06 0.08 -0.51 4.01 3.54 1f08A1 GLY 156 HA3 0.01 -0.10 0.16 -0.51 4.01 3.56 1f08A1 SER 157 H 0.01 -0.01 0.04 -0.55 8.46 7.96 1f08A1 SER 157 HA 0.02 -0.13 0.36 -0.75 4.49 3.98 1f08A1 SER 157 HB2 0.01 0.36 -0.03 -0.04 3.95 4.26 1f08A1 SER 157 HB3 0.02 0.07 0.08 -0.04 3.93 4.06 1f08A1 ARG 158 H 0.03 -0.02 0.10 -0.55 8.46 8.02 1f08A1 ARG 158 HA 0.04 0.14 0.51 -0.75 4.34 4.28 1f08A1 ARG 158 HB2 0.06 0.02 0.12 -0.04 1.90 2.05 1f08A1 ARG 158 HB3 0.04 -0.10 0.24 -0.04 1.80 1.94 1f08A1 ARG 158 HG2 0.08 0.03 -0.08 -0.04 1.67 1.67 1f08A1 ARG 158 HG3 0.09 0.02 0.02 -0.04 1.67 1.76 1f08A1 ARG 158 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 1f08A1 ARG 158 HD3 0.03 -0.19 0.12 -0.04 3.22 3.14 1f08A1 ALA 159 H 0.02 0.13 0.17 -0.55 8.40 8.17 1f08A1 ALA 159 HA -0.02 0.19 0.35 -0.75 4.34 4.10 1f08A1 ALA 159 HB3 -0.06 0.04 -0.00 -0.04 1.41 1.36 1f08A1 THR 160 H -0.08 0.17 0.21 -0.55 8.28 8.03 1f08A1 THR 160 HA -0.07 0.28 0.95 -0.75 4.39 4.79 1f08A1 THR 160 HB -0.07 -0.04 0.16 -0.04 4.32 4.33 1f08A1 THR 160 HG23 0.02 0.06 -0.18 -0.04 1.22 1.07 1f08A1 VAL 161 H -0.33 0.25 0.18 -0.55 8.24 7.79 1f08A1 VAL 161 HA -0.18 0.10 0.40 -0.75 4.13 3.70 1f08A1 VAL 161 HB -0.32 0.07 0.07 -0.04 2.12 1.90 1f08A1 VAL 161 HG13 -0.19 0.02 0.08 -0.04 0.97 0.84 1f08A1 VAL 161 HG23 -1.31 0.02 0.02 -0.04 0.95 -0.36 1f08A1 PHE 162 H -0.53 0.04 -0.26 -0.55 8.34 7.04 1f08A1 PHE 162 HA -0.04 0.14 0.43 -0.75 4.62 4.40 1f08A1 PHE 162 HB2 -0.10 0.01 0.04 -0.04 3.15 3.06 1f08A1 PHE 162 HB3 -0.07 0.10 0.03 -0.04 3.06 3.08 1f08A1 PHE 162 HD2 -0.03 0.03 -0.01 -0.04 7.28 7.23 1f08A1 PHE 162 HE2 -0.01 0.04 -0.00 -0.04 7.38 7.37 1f08A1 PHE 162 HZ -0.01 0.04 0.00 -0.04 7.32 7.32 1f08A1 LYS 163 H -0.09 0.01 -0.13 -0.55 8.42 7.65 1f08A1 LYS 163 HA -0.62 0.13 0.43 -0.75 4.32 3.50 1f08A1 LYS 163 HB2 -0.18 -0.19 0.20 -0.04 1.87 1.65 1f08A1 LYS 163 HB3 -0.39 0.12 0.01 -0.04 1.79 1.48 1f08A1 LYS 163 HG2 -0.67 0.02 0.01 -0.04 1.46 0.78 1f08A1 LYS 163 HG3 -0.19 -0.13 0.06 -0.04 1.46 1.16 1f08A1 LYS 163 HD2 -0.05 0.04 -0.06 -0.04 1.69 1.58 1f08A1 LYS 163 HD3 -0.14 0.10 0.00 -0.04 1.68 1.61 1f08A1 LYS 163 HE2 -0.04 -0.07 0.01 -0.04 2.99 2.86 1f08A1 LYS 163 HE3 -0.05 -0.38 0.04 -0.04 2.99 2.56 1f08A1 LEU 164 H -0.09 0.54 -0.09 -0.55 8.37 8.18 1f08A1 LEU 164 HA 0.01 0.02 0.36 -0.75 4.35 4.00 1f08A1 LEU 164 HB2 -0.05 0.08 0.08 -0.04 1.64 1.72 1f08A1 LEU 164 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1f08A1 LEU 164 HG -0.11 0.04 -0.02 -0.04 1.64 1.51 1f08A1 LEU 164 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.74 1f08A1 LEU 164 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 1f08A1 GLY 165 H 0.01 0.42 -0.32 -0.55 8.43 7.99 1f08A1 GLY 165 HA2 0.09 -0.00 0.36 -0.51 4.01 3.94 1f08A1 GLY 165 HA3 0.07 0.09 0.29 -0.51 4.01 3.94 1f08A1 LEU 166 H 0.09 0.48 -0.20 -0.55 8.37 8.20 1f08A1 LEU 166 HA 0.15 0.02 0.44 -0.75 4.35 4.21 1f08A1 LEU 166 HB2 0.09 0.02 0.05 -0.04 1.64 1.76 1f08A1 LEU 166 HB3 0.11 0.10 0.11 -0.04 1.64 1.92 1f08A1 LEU 166 HG 0.34 0.02 -0.34 -0.04 1.64 1.62 1f08A1 LEU 166 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.73 1f08A1 LEU 166 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.94 1f08A1 PHE 167 H 0.40 0.54 -0.13 -0.55 8.34 8.60 1f08A1 PHE 167 HA 0.34 0.03 0.34 -0.75 4.62 4.57 1f08A1 PHE 167 HB2 0.29 0.05 0.06 -0.04 3.15 3.50 1f08A1 PHE 167 HB3 0.16 0.03 0.14 -0.04 3.06 3.35 1f08A1 PHE 167 HD2 0.12 0.03 -0.19 -0.04 7.28 7.20 1f08A1 PHE 167 HE2 -0.10 0.07 -0.29 -0.04 7.38 7.02 1f08A1 PHE 167 HZ -0.41 0.05 -0.17 -0.04 7.32 6.75 1f08A1 LYS 168 H 0.34 0.48 -0.21 -0.55 8.42 8.48 1f08A1 LYS 168 HA 0.24 0.12 0.31 -0.75 4.32 4.24 1f08A1 LYS 168 HB2 0.23 -0.03 0.02 -0.04 1.87 2.04 1f08A1 LYS 168 HB3 0.15 0.12 0.03 -0.04 1.79 2.05 1f08A1 LYS 168 HG2 0.11 0.04 -0.25 -0.04 1.46 1.32 1f08A1 LYS 168 HG3 0.15 -0.10 -0.36 -0.04 1.46 1.11 1f08A1 LYS 168 HD2 0.12 -0.07 -0.12 -0.04 1.69 1.58 1f08A1 LYS 168 HD3 0.09 0.04 -0.10 -0.04 1.68 1.66 1f08A1 LYS 168 HE2 0.09 -0.08 -0.15 -0.04 2.99 2.81 1f08A1 LYS 168 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.92 1f08A1 SER 169 H 0.13 0.42 -0.26 -0.55 8.46 8.20 1f08A1 SER 169 HA 0.08 0.02 0.34 -0.75 4.49 4.18 1f08A1 SER 169 HB2 0.20 -0.07 0.04 -0.04 3.95 4.09 1f08A1 SER 169 HB3 0.13 0.02 0.09 -0.04 3.93 4.13 1f08A1 LEU 170 H -0.06 0.41 -0.36 -0.55 8.37 7.81 1f08A1 LEU 170 HA -0.23 0.08 0.61 -0.75 4.35 4.05 1f08A1 LEU 170 HB2 -0.37 0.10 0.08 -0.04 1.64 1.40 1f08A1 LEU 170 HB3 -0.73 -0.05 -0.10 -0.04 1.64 0.72 1f08A1 LEU 170 HG -0.45 0.00 -0.15 -0.04 1.64 1.00 1f08A1 LEU 170 HD13 -0.20 0.00 -0.28 -0.04 0.93 0.41 1f08A1 LEU 170 HD23 -0.58 -0.03 -0.21 -0.04 0.89 0.03 1f08A1 PHE 171 H -0.20 0.66 0.09 -0.55 8.34 8.34 1f08A1 PHE 171 HA -0.10 0.16 0.68 -0.75 4.62 4.61 1f08A1 PHE 171 HB2 -0.74 0.07 -0.03 -0.04 3.15 2.41 1f08A1 PHE 171 HB3 -0.00 -0.02 0.03 -0.04 3.06 3.03 1f08A1 PHE 171 HD2 -0.59 0.07 -0.03 -0.04 7.28 6.69 1f08A1 PHE 171 HE2 -0.12 -0.03 -0.17 -0.04 7.38 7.02 1f08A1 PHE 171 HZ -0.05 0.02 -0.15 -0.04 7.32 7.10 1f08A1 LEU 172 H 0.02 0.35 -0.37 -0.55 8.37 7.82 1f08A1 LEU 172 HA 0.07 0.12 0.28 -0.75 4.35 4.06 1f08A1 LEU 172 HB2 0.07 0.11 -0.09 -0.04 1.64 1.69 1f08A1 LEU 172 HB3 0.05 -0.09 0.12 -0.04 1.64 1.67 1f08A1 LEU 172 HG -0.01 0.05 -0.45 -0.04 1.64 1.19 1f08A1 LEU 172 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1f08A1 LEU 172 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1f08A1 CYS 173 H 0.17 0.29 -0.20 -0.55 8.50 8.21 1f08A1 CYS 173 HA 0.11 0.01 0.38 -0.75 4.58 4.32 1f08A1 CYS 173 HB2 0.07 -0.10 0.07 -0.04 2.97 2.97 1f08A1 CYS 173 HB3 0.13 0.22 -0.24 -0.04 2.97 3.04 1f08A1 SER 174 H 0.10 0.13 0.07 -0.55 8.46 8.21 1f08A1 SER 174 HA 0.19 0.14 0.54 -0.75 4.49 4.61 1f08A1 SER 174 HB2 0.10 0.10 0.06 -0.04 3.95 4.17 1f08A1 SER 174 HB3 0.08 0.02 0.08 -0.04 3.93 4.07 1f08A1 PHE 175 H -0.05 0.18 0.13 -0.55 8.34 8.05 1f08A1 PHE 175 HA -0.78 0.17 0.31 -0.75 4.62 3.56 1f08A1 PHE 175 HB2 -1.03 0.04 0.06 -0.04 3.15 2.18 1f08A1 PHE 175 HB3 -0.54 -0.06 0.00 -0.04 3.06 2.42 1f08A1 PHE 175 HD2 -0.81 -0.02 -0.16 -0.04 7.28 6.24 1f08A1 PHE 175 HE2 -0.07 0.02 -0.23 -0.04 7.38 7.06 1f08A1 PHE 175 HZ 0.01 0.14 -0.23 -0.04 7.32 7.21 1f08A1 HIS 176 H -0.13 -0.01 -0.34 -0.55 8.41 7.38 1f08A1 HIS 176 HA -0.13 0.15 0.32 -0.75 4.63 4.21 1f08A1 HIS 176 HB2 -0.01 -0.05 -0.05 -0.04 3.26 3.11 1f08A1 HIS 176 HB3 -0.03 0.07 -0.03 -0.04 3.20 3.16 1f08A1 HIS 176 HD2 0.03 0.07 -0.13 -0.04 6.97 6.89 1f08A1 HIS 176 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 1f08A1 ASP 177 H -0.05 0.33 -0.46 -0.55 8.40 7.67 1f08A1 ASP 177 HA -0.03 0.16 0.62 -0.75 4.63 4.63 1f08A1 ASP 177 HB2 -0.03 0.13 0.01 -0.04 2.71 2.77 1f08A1 ASP 177 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 1f08A1 ILE 178 H -0.27 0.25 -0.41 -0.55 8.25 7.27 1f08A1 ILE 178 HA -0.06 0.19 0.93 -0.75 4.18 4.48 1f08A1 ILE 178 HB -0.17 -0.02 0.11 -0.04 1.89 1.77 1f08A1 ILE 178 HG12 -0.49 -0.01 -0.05 -0.04 1.49 0.90 1f08A1 ILE 178 HG13 -0.47 0.08 -0.22 -0.04 1.21 0.55 1f08A1 ILE 178 HG23 -0.70 -0.00 -0.19 -0.04 0.93 -0.01 1f08A1 ILE 178 HD13 -0.62 -0.01 -0.12 -0.04 0.88 0.09 1f08A1 THR 179 H -0.22 0.24 -0.17 -0.55 8.28 7.59 1f08A1 THR 179 HA -0.19 0.06 0.84 -0.75 4.39 4.34 1f08A1 THR 179 HB -0.25 0.14 0.01 -0.04 4.32 4.17 1f08A1 THR 179 HG23 -0.64 -0.02 -0.25 -0.04 1.22 0.27 1f08A1 ARG 180 H -0.25 0.66 0.08 -0.55 8.46 8.40 1f08A1 ARG 180 HA -0.11 0.13 0.70 -0.75 4.34 4.31 1f08A1 ARG 180 HB2 -0.13 -0.07 0.10 -0.04 1.90 1.76 1f08A1 ARG 180 HB3 -0.19 -0.04 -0.15 -0.04 1.80 1.38 1f08A1 ARG 180 HG2 -0.38 0.11 -0.25 -0.04 1.67 1.10 1f08A1 ARG 180 HG3 -0.27 -0.00 -0.25 -0.04 1.67 1.10 1f08A1 ARG 180 HD2 -0.17 -0.06 -0.01 -0.04 3.22 2.94 1f08A1 ARG 180 HD3 -0.29 0.12 0.02 -0.04 3.22 3.03 1f08A1 LEU 181 H -0.05 0.11 0.11 -0.55 8.37 7.99 1f08A1 LEU 181 HA -0.02 0.28 1.02 -0.75 4.35 4.88 1f08A1 LEU 181 HB2 0.03 -0.02 0.08 -0.04 1.64 1.68 1f08A1 LEU 181 HB3 0.06 -0.00 -0.09 -0.04 1.64 1.57 1f08A1 LEU 181 HG -0.02 -0.02 -0.08 -0.04 1.64 1.48 1f08A1 LEU 181 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1f08A1 LEU 181 HD23 0.08 0.04 -0.22 -0.04 0.89 0.74 1f08A1 PHE 182 H 0.15 0.32 0.16 -0.55 8.34 8.42 1f08A1 PHE 182 HA 0.00 0.11 0.84 -0.75 4.62 4.82 1f08A1 PHE 182 HB2 0.09 0.05 0.22 -0.04 3.15 3.46 1f08A1 PHE 182 HB3 0.11 0.04 0.08 -0.04 3.06 3.25 1f08A1 PHE 182 HD2 -0.03 0.09 0.01 -0.04 7.28 7.32 1f08A1 PHE 182 HE2 -0.22 0.02 -0.09 -0.04 7.38 7.05 1f08A1 PHE 182 HZ -0.18 -0.01 -0.02 -0.04 7.32 7.06 1f08A1 LYS 183 H 0.12 0.16 0.06 -0.55 8.42 8.21 1f08A1 LYS 183 HA 0.11 0.17 0.61 -0.75 4.32 4.45 1f08A1 LYS 183 HB2 0.05 0.01 0.06 -0.04 1.87 1.94 1f08A1 LYS 183 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 1f08A1 LYS 183 HG2 0.05 0.00 0.11 -0.04 1.46 1.58 1f08A1 LYS 183 HG3 0.03 -0.03 0.03 -0.04 1.46 1.44 1f08A1 LYS 183 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1f08A1 LYS 183 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1f08A1 LYS 183 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1f08A1 LYS 183 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1f08A1 ASN 184 H 0.05 0.06 -0.06 -0.55 8.53 8.03 1f08A1 ASN 184 HA 0.03 0.14 0.70 -0.75 4.76 4.88 1f08A1 ASN 184 HB2 -0.01 0.06 0.10 -0.04 2.88 2.98 1f08A1 ASN 184 HB3 -0.04 -0.02 0.17 -0.04 2.79 2.86 1f08A1 ASN 184 HD21 -0.02 0.05 0.00 -0.04 7.03 7.03 1f08A1 ASN 184 HD22 -0.03 0.04 0.02 -0.04 7.74 7.74 1f08A1 ASP 185 H 0.05 0.22 0.18 -0.55 8.40 8.30 1f08A1 ASP 185 HA 0.12 0.18 0.46 -0.75 4.63 4.64 1f08A1 ASP 185 HB2 0.03 0.02 0.09 -0.04 2.71 2.80 1f08A1 ASP 185 HB3 0.02 -0.08 0.13 -0.04 2.70 2.73 1f08A1 LYS 186 H 0.02 0.01 -0.44 -0.55 8.42 7.46 1f08A1 LYS 186 HA 0.02 0.15 0.92 -0.75 4.32 4.66 1f08A1 LYS 186 HB2 -0.00 -0.00 0.00 -0.04 1.87 1.82 1f08A1 LYS 186 HB3 -0.00 0.04 0.07 -0.04 1.79 1.87 1f08A1 LYS 186 HG2 0.00 0.02 -0.13 -0.04 1.46 1.32 1f08A1 LYS 186 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 1f08A1 LYS 186 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1f08A1 LYS 186 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1f08A1 LYS 186 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1f08A1 LYS 186 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1f08A1 THR 187 H 0.00 0.21 -0.12 -0.55 8.28 7.83 1f08A1 THR 187 HA -0.07 0.03 0.50 -0.75 4.39 4.09 1f08A1 THR 187 HB -0.37 0.05 0.15 -0.04 4.32 4.11 1f08A1 THR 187 HG23 -0.58 0.05 -0.04 -0.04 1.22 0.61 1f08A1 THR 188 H 0.01 0.08 0.15 -0.55 8.28 7.97 1f08A1 THR 188 HA 0.26 0.21 0.14 -0.75 4.39 4.25 1f08A1 THR 188 HB 0.12 -0.05 -0.37 -0.04 4.32 3.98 1f08A1 THR 188 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 1f08A1 ASN 189 H 0.40 0.41 0.20 -0.55 8.53 9.00 1f08A1 ASN 189 HA 0.11 0.01 0.49 -0.75 4.76 4.61 1f08A1 ASN 189 HB2 0.23 0.07 -0.31 -0.04 2.88 2.83 1f08A1 ASN 189 HB3 -0.42 0.13 -0.07 -0.04 2.79 2.39 1f08A1 ASN 189 HD21 -0.27 -0.07 0.10 -0.04 7.03 6.75 1f08A1 ASN 189 HD22 -0.60 0.58 0.14 -0.04 7.74 7.81 1f08A1 GLN 190 H 0.09 0.12 0.15 -0.55 8.47 8.29 1f08A1 GLN 190 HA 0.33 0.13 0.54 -0.75 4.36 4.60 1f08A1 GLN 190 HB2 0.10 -0.08 0.13 -0.04 2.15 2.26 1f08A1 GLN 190 HB3 0.16 0.14 -0.03 -0.04 2.02 2.25 1f08A1 GLN 190 HG2 0.16 0.11 -0.39 -0.04 2.40 2.24 1f08A1 GLN 190 HG3 0.12 -0.17 -0.08 -0.04 2.39 2.22 1f08A1 GLN 190 HE21 0.07 -0.06 0.02 -0.04 6.97 6.96 1f08A1 GLN 190 HE22 0.10 0.29 -0.12 -0.04 7.69 7.92 1f08A1 GLN 191 H -0.03 -0.01 0.05 -0.55 8.47 7.93 1f08A1 GLN 191 HA 0.11 0.45 1.02 -0.75 4.36 5.18 1f08A1 GLN 191 HB2 -0.12 -0.06 0.13 -0.04 2.15 2.05 1f08A1 GLN 191 HB3 -0.00 0.05 0.01 -0.04 2.02 2.03 1f08A1 GLN 191 HG2 0.09 0.08 -0.05 -0.04 2.40 2.48 1f08A1 GLN 191 HG3 0.06 -0.11 0.00 -0.04 2.39 2.29 1f08A1 GLN 191 HE21 0.28 -0.07 -0.00 -0.04 6.97 7.14 1f08A1 GLN 191 HE22 0.10 0.00 -0.00 -0.04 7.69 7.76 1f08A1 TRP 192 H 0.18 0.62 0.40 -0.55 7.97 8.62 1f08A1 TRP 192 HA 0.02 0.12 0.83 -0.75 4.62 4.83 1f08A1 TRP 192 HB2 0.16 -0.02 -0.02 -0.04 3.23 3.31 1f08A1 TRP 192 HB3 0.12 0.02 -0.17 -0.04 3.23 3.17 1f08A1 TRP 192 HD1 0.41 0.07 -0.36 -0.04 7.22 7.31 1f08A1 TRP 192 HE1 0.15 0.27 0.07 -0.04 10.20 10.65 1f08A1 TRP 192 HE3 0.07 0.04 -0.21 -0.04 7.59 7.45 1f08A1 TRP 192 HZ2 0.20 0.11 0.02 -0.04 7.44 7.73 1f08A1 TRP 192 HZ3 0.09 0.07 -0.28 -0.04 7.13 6.97 1f08A1 TRP 192 HH2 0.28 -0.05 -0.02 -0.04 7.19 7.36 1f08A1 VAL 193 H 0.25 0.73 0.34 -0.55 8.24 9.01 1f08A1 VAL 193 HA 0.24 0.30 1.10 -0.75 4.13 5.01 1f08A1 VAL 193 HB 0.07 0.05 0.11 -0.04 2.12 2.31 1f08A1 VAL 193 HG13 0.33 -0.00 -0.12 -0.04 0.97 1.14 1f08A1 VAL 193 HG23 0.13 0.00 -0.08 -0.04 0.95 0.96 1f08A1 LEU 194 H 0.31 0.56 0.35 -0.55 8.37 9.05 1f08A1 LEU 194 HA 0.22 0.34 1.15 -0.75 4.35 5.30 1f08A1 LEU 194 HB2 0.05 -0.02 -0.08 -0.04 1.64 1.55 1f08A1 LEU 194 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 1f08A1 LEU 194 HG -0.13 -0.01 -0.45 -0.04 1.64 1.01 1f08A1 LEU 194 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.81 1f08A1 LEU 194 HD23 -0.55 -0.01 -0.14 -0.04 0.89 0.15 1f08A1 ALA 195 H 0.09 0.57 0.39 -0.55 8.40 8.90 1f08A1 ALA 195 HA 0.12 0.35 1.06 -0.75 4.34 5.12 1f08A1 ALA 195 HB3 -0.12 -0.03 0.05 -0.04 1.41 1.27 1f08A1 VAL 196 H -0.08 0.49 0.35 -0.55 8.24 8.45 1f08A1 VAL 196 HA -0.05 0.40 1.05 -0.75 4.13 4.77 1f08A1 VAL 196 HB 0.11 -0.13 0.07 -0.04 2.12 2.13 1f08A1 VAL 196 HG13 0.06 0.02 -0.19 -0.04 0.97 0.81 1f08A1 VAL 196 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 1f08A1 PHE 197 H 0.15 0.70 0.33 -0.55 8.34 8.96 1f08A1 PHE 197 HA 0.07 0.22 0.96 -0.75 4.62 5.11 1f08A1 PHE 197 HB2 0.04 0.03 0.16 -0.04 3.15 3.33 1f08A1 PHE 197 HB3 0.04 -0.04 0.12 -0.04 3.06 3.14 1f08A1 PHE 197 HD2 0.04 0.19 0.01 -0.04 7.28 7.48 1f08A1 PHE 197 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.22 1f08A1 PHE 197 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.24 1f08A1 GLY 198 H 0.14 0.20 0.19 -0.55 8.43 8.42 1f08A1 GLY 198 HA2 0.08 -0.01 0.33 -0.51 4.01 3.89 1f08A1 GLY 198 HA3 0.09 0.06 0.43 -0.51 4.01 4.09 1f08A1 LEU 199 H 0.06 0.05 -0.27 -0.55 8.37 7.66 1f08A1 LEU 199 HA 0.08 0.19 0.55 -0.75 4.35 4.41 1f08A1 LEU 199 HB2 0.11 0.05 -0.19 -0.04 1.64 1.58 1f08A1 LEU 199 HB3 0.10 -0.06 -0.08 -0.04 1.64 1.56 1f08A1 LEU 199 HG 0.23 0.05 -0.38 -0.04 1.64 1.50 1f08A1 LEU 199 HD13 0.18 -0.02 -0.05 -0.04 0.93 0.99 1f08A1 LEU 199 HD23 0.38 -0.01 -0.14 -0.04 0.89 1.08 1f08A1 ALA 200 H 0.16 0.25 0.16 -0.55 8.40 8.42 1f08A1 ALA 200 HA 0.10 0.11 0.57 -0.75 4.34 4.37 1f08A1 ALA 200 HB3 0.26 0.02 0.11 -0.04 1.41 1.76 1f08A1 GLU 201 H 0.07 0.19 0.16 -0.55 8.60 8.48 1f08A1 GLU 201 HA 0.10 0.10 0.33 -0.75 4.29 4.07 1f08A1 GLU 201 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1f08A1 GLU 201 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 1f08A1 GLU 201 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 1f08A1 GLU 201 HG3 0.06 -0.01 -0.29 -0.04 2.34 2.06 1f08A1 VAL 202 H 0.05 0.09 -0.15 -0.55 8.24 7.69 1f08A1 VAL 202 HA -0.03 0.09 0.37 -0.75 4.13 3.80 1f08A1 VAL 202 HB -0.07 -0.00 0.08 -0.04 2.12 2.08 1f08A1 VAL 202 HG13 -0.32 0.01 -0.06 -0.04 0.97 0.56 1f08A1 VAL 202 HG23 -0.23 0.02 -0.03 -0.04 0.95 0.67 1f08A1 PHE 203 H 0.20 0.16 -0.28 -0.55 8.34 7.87 1f08A1 PHE 203 HA 0.08 0.08 0.57 -0.75 4.62 4.60 1f08A1 PHE 203 HB2 0.10 0.03 0.12 -0.04 3.15 3.35 1f08A1 PHE 203 HB3 0.09 0.05 0.06 -0.04 3.06 3.22 1f08A1 PHE 203 HD2 0.05 0.03 0.04 -0.04 7.28 7.37 1f08A1 PHE 203 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1f08A1 PHE 203 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1f08A1 PHE 204 H 0.34 0.39 -0.16 -0.55 8.34 8.36 1f08A1 PHE 204 HA 0.19 0.04 0.34 -0.75 4.62 4.45 1f08A1 PHE 204 HB2 0.10 -0.01 -0.05 -0.04 3.15 3.15 1f08A1 PHE 204 HB3 0.05 0.10 0.11 -0.04 3.06 3.28 1f08A1 PHE 204 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.16 1f08A1 PHE 204 HE2 -0.18 0.06 -0.10 -0.04 7.38 7.12 1f08A1 PHE 204 HZ -0.15 -0.01 -0.33 -0.04 7.32 6.79 1f08A1 GLU 205 H 0.19 0.50 -0.13 -0.55 8.60 8.61 1f08A1 GLU 205 HA -0.09 0.05 0.36 -0.75 4.29 3.86 1f08A1 GLU 205 HB2 0.04 0.08 0.10 -0.04 2.09 2.27 1f08A1 GLU 205 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 1f08A1 GLU 205 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 1f08A1 GLU 205 HG3 0.22 0.02 0.02 -0.04 2.34 2.56 1f08A1 ALA 206 H 0.01 0.41 -0.20 -0.55 8.40 8.08 1f08A1 ALA 206 HA -0.00 0.02 0.51 -0.75 4.34 4.12 1f08A1 ALA 206 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1f08A1 SER 207 H 0.09 0.60 -0.22 -0.55 8.46 8.38 1f08A1 SER 207 HA 0.08 -0.01 0.34 -0.75 4.49 4.14 1f08A1 SER 207 HB2 0.19 -0.09 -0.01 -0.04 3.95 4.00 1f08A1 SER 207 HB3 0.19 0.11 0.04 -0.04 3.93 4.22 1f08A1 PHE 208 H 0.04 0.34 -0.43 -0.55 8.34 7.73 1f08A1 PHE 208 HA -0.16 0.01 0.34 -0.75 4.62 4.06 1f08A1 PHE 208 HB2 -0.34 0.02 0.04 -0.04 3.15 2.83 1f08A1 PHE 208 HB3 -0.18 0.17 0.11 -0.04 3.06 3.12 1f08A1 PHE 208 HD2 -0.15 -0.00 -0.08 -0.04 7.28 7.00 1f08A1 PHE 208 HE2 -0.09 0.00 -0.20 -0.04 7.38 7.05 1f08A1 PHE 208 HZ -0.04 0.20 -0.09 -0.04 7.32 7.35 1f08A1 GLU 209 H -0.02 0.33 -0.13 -0.55 8.60 8.23 1f08A1 GLU 209 HA -0.37 0.04 0.39 -0.75 4.29 3.59 1f08A1 GLU 209 HB2 -0.06 0.10 0.11 -0.04 2.09 2.21 1f08A1 GLU 209 HB3 -0.10 -0.04 0.05 -0.04 1.99 1.85 1f08A1 GLU 209 HG2 0.02 0.15 0.12 -0.04 2.34 2.59 1f08A1 GLU 209 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1f08A1 LEU 210 H -0.05 0.43 -0.21 -0.55 8.37 8.00 1f08A1 LEU 210 HA -0.06 0.06 0.46 -0.75 4.35 4.06 1f08A1 LEU 210 HB2 0.02 0.05 0.07 -0.04 1.64 1.73 1f08A1 LEU 210 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 1f08A1 LEU 210 HG -0.00 0.11 0.00 -0.04 1.64 1.71 1f08A1 LEU 210 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.85 1f08A1 LEU 210 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1f08A1 LEU 211 H -0.06 0.67 -0.10 -0.55 8.37 8.34 1f08A1 LEU 211 HA 0.01 0.02 0.43 -0.75 4.35 4.06 1f08A1 LEU 211 HB2 -0.03 0.14 0.06 -0.04 1.64 1.78 1f08A1 LEU 211 HB3 -0.05 -0.08 -0.07 -0.04 1.64 1.41 1f08A1 LEU 211 HG 0.07 0.02 -0.01 -0.04 1.64 1.68 1f08A1 LEU 211 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.92 1f08A1 LEU 211 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 1f08A1 LYS 212 H -0.32 0.46 -0.28 -0.55 8.42 7.72 1f08A1 LYS 212 HA -0.57 -0.00 0.28 -0.75 4.32 3.28 1f08A1 LYS 212 HB2 -0.46 0.16 0.09 -0.04 1.87 1.62 1f08A1 LYS 212 HB3 -0.61 -0.05 -0.04 -0.04 1.79 1.05 1f08A1 LYS 212 HG2 -1.04 -0.08 -0.03 -0.04 1.46 0.28 1f08A1 LYS 212 HG3 -1.08 0.30 0.02 -0.04 1.46 0.66 1f08A1 LYS 212 HD2 -0.49 -0.05 -0.01 -0.04 1.69 1.10 1f08A1 LYS 212 HD3 -0.88 -0.00 -0.06 -0.04 1.68 0.70 1f08A1 LYS 212 HE2 -0.73 0.01 -0.08 -0.04 2.99 2.14 1f08A1 LYS 212 HE3 -0.38 0.01 0.00 -0.04 2.99 2.59 1f08A1 LYS 213 H -0.15 0.29 -0.45 -0.55 8.42 7.56 1f08A1 LYS 213 HA -0.07 0.11 0.51 -0.75 4.32 4.12 1f08A1 LYS 213 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.87 1f08A1 LYS 213 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.73 1f08A1 LYS 213 HG2 -0.07 0.22 0.11 -0.04 1.46 1.68 1f08A1 LYS 213 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1f08A1 LYS 213 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.57 1f08A1 LYS 213 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 1f08A1 LYS 213 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.97 1f08A1 LYS 213 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1f08A1 GLN 214 H -0.02 0.57 -0.35 -0.55 8.47 8.13 1f08A1 GLN 214 HA 0.06 0.16 0.89 -0.75 4.36 4.72 1f08A1 GLN 214 HB2 0.14 -0.13 0.21 -0.04 2.15 2.33 1f08A1 GLN 214 HB3 0.06 0.02 -0.08 -0.04 2.02 1.98 1f08A1 GLN 214 HG2 0.08 0.15 0.04 -0.04 2.40 2.64 1f08A1 GLN 214 HG3 0.29 -0.05 -0.06 -0.04 2.39 2.53 1f08A1 GLN 214 HE21 0.07 -0.06 -0.07 -0.04 6.97 6.87 1f08A1 GLN 214 HE22 0.07 0.16 -0.11 -0.04 7.69 7.76 1f08A1 CYS 215 H 0.01 0.44 -0.03 -0.55 8.50 8.37 1f08A1 CYS 215 HA 0.09 0.03 1.10 -0.75 4.58 5.05 1f08A1 CYS 215 HB2 -0.04 0.06 -0.12 -0.04 2.97 2.83 1f08A1 CYS 215 HB3 0.00 0.01 -0.05 -0.04 2.97 2.89 1f08A1 SER 216 H 0.10 0.56 0.24 -0.55 8.46 8.81 1f08A1 SER 216 HA 0.11 0.12 0.70 -0.75 4.49 4.66 1f08A1 SER 216 HB2 0.07 -0.06 0.10 -0.04 3.95 4.02 1f08A1 SER 216 HB3 0.09 -0.01 0.03 -0.04 3.93 3.99 1f08A1 PHE 217 H 0.15 0.28 0.14 -0.55 8.34 8.35 1f08A1 PHE 217 HA 0.00 0.30 0.58 -0.75 4.62 4.75 1f08A1 PHE 217 HB2 -0.05 0.17 -0.12 -0.04 3.15 3.10 1f08A1 PHE 217 HB3 -0.04 -0.16 -0.06 -0.04 3.06 2.76 1f08A1 PHE 217 HD2 -0.09 -0.04 -0.45 -0.04 7.28 6.66 1f08A1 PHE 217 HE2 -0.14 -0.02 -0.17 -0.04 7.38 7.02 1f08A1 PHE 217 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.10 1f08A1 LEU 218 H -0.98 0.63 0.25 -0.55 8.37 7.72 1f08A1 LEU 218 HA -0.26 0.24 0.78 -0.75 4.35 4.35 1f08A1 LEU 218 HB2 -0.09 0.03 -0.24 -0.04 1.64 1.31 1f08A1 LEU 218 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.47 1f08A1 LEU 218 HG 0.05 0.00 -0.27 -0.04 1.64 1.37 1f08A1 LEU 218 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1f08A1 LEU 218 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1f08A1 GLN 219 H -0.16 0.45 0.30 -0.55 8.47 8.51 1f08A1 GLN 219 HA -0.17 0.36 0.94 -0.75 4.36 4.75 1f08A1 GLN 219 HB2 -0.00 -0.04 -0.03 -0.04 2.15 2.04 1f08A1 GLN 219 HB3 0.16 -0.11 0.14 -0.04 2.02 2.17 1f08A1 GLN 219 HG2 0.07 0.08 -0.08 -0.04 2.40 2.43 1f08A1 GLN 219 HG3 0.07 0.04 0.01 -0.04 2.39 2.47 1f08A1 GLN 219 HE21 0.26 0.26 0.02 -0.04 6.97 7.48 1f08A1 GLN 219 HE22 0.21 -0.01 -0.05 -0.04 7.69 7.80 1f08A1 MET 220 H -0.12 0.62 0.32 -0.55 8.47 8.75 1f08A1 MET 220 HA -0.04 0.31 1.20 -0.75 4.52 5.24 1f08A1 MET 220 HB2 -0.40 -0.04 0.09 -0.04 2.15 1.75 1f08A1 MET 220 HB3 -0.43 0.01 0.02 -0.04 2.03 1.59 1f08A1 MET 220 HG2 -0.91 0.02 -0.07 -0.04 2.63 1.63 1f08A1 MET 220 HG3 -0.21 -0.11 -0.46 -0.04 2.56 1.74 1f08A1 MET 220 HE3 -1.08 0.02 -0.09 -0.04 2.10 0.91 1f08A1 GLN 221 H 0.16 0.57 0.42 -0.55 8.47 9.08 1f08A1 GLN 221 HA 0.14 0.14 0.63 -0.75 4.36 4.51 1f08A1 GLN 221 HB2 0.09 -0.01 0.12 -0.04 2.15 2.30 1f08A1 GLN 221 HB3 0.08 0.09 -0.13 -0.04 2.02 2.02 1f08A1 GLN 221 HG2 0.18 0.04 -0.01 -0.04 2.40 2.57 1f08A1 GLN 221 HG3 0.30 -0.03 -0.22 -0.04 2.39 2.39 1f08A1 GLN 221 HE21 -0.31 0.03 -0.08 -0.04 6.97 6.58 1f08A1 GLN 221 HE22 0.17 -0.01 -0.14 -0.04 7.69 7.66 1f08A1 LYS 222 H -0.02 0.30 0.23 -0.55 8.42 8.38 1f08A1 LYS 222 HA 0.04 0.20 1.00 -0.75 4.32 4.80 1f08A1 LYS 222 HB2 -0.82 -0.01 -0.27 -0.04 1.87 0.72 1f08A1 LYS 222 HB3 -0.40 -0.01 -0.02 -0.04 1.79 1.31 1f08A1 LYS 222 HG2 -0.20 0.04 -0.05 -0.04 1.46 1.21 1f08A1 LYS 222 HG3 -0.21 0.00 -0.08 -0.04 1.46 1.13 1f08A1 LYS 222 HD2 -1.02 -0.02 -0.11 -0.04 1.69 0.51 1f08A1 LYS 222 HD3 -0.39 -0.03 -0.10 -0.04 1.68 1.12 1f08A1 LYS 222 HE2 -0.12 -0.03 -0.09 -0.04 2.99 2.71 1f08A1 LYS 222 HE3 -0.11 -0.03 -0.13 -0.04 2.99 2.67 1f08A1 ARG 223 H -0.10 0.60 0.41 -0.55 8.46 8.81 1f08A1 ARG 223 HA -0.18 0.14 0.78 -0.75 4.34 4.32 1f08A1 ARG 223 HB2 -0.72 -0.02 -0.02 -0.04 1.90 1.10 1f08A1 ARG 223 HB3 -0.40 0.01 0.10 -0.04 1.80 1.47 1f08A1 ARG 223 HG2 -0.23 0.04 0.08 -0.04 1.67 1.53 1f08A1 ARG 223 HG3 -0.24 -0.08 -0.52 -0.04 1.67 0.78 1f08A1 ARG 223 HD2 -1.24 -0.04 -0.21 -0.04 3.22 1.68 1f08A1 ARG 223 HD3 -0.43 0.10 -0.03 -0.04 3.22 2.82 1f08A1 SER 224 H -0.17 0.31 0.26 -0.55 8.46 8.31 1f08A1 SER 224 HA -0.20 0.14 0.70 -0.75 4.49 4.38 1f08A1 SER 224 HB2 -0.04 0.08 0.11 -0.04 3.95 4.05 1f08A1 SER 224 HB3 -0.09 0.03 -0.08 -0.04 3.93 3.76 1f08A1 HIS 225 H -0.04 0.68 0.39 -0.55 8.41 8.89 1f08A1 HIS 225 HA -0.03 0.14 0.55 -0.75 4.63 4.53 1f08A1 HIS 225 HB2 -0.03 -0.08 0.22 -0.04 3.26 3.33 1f08A1 HIS 225 HB3 -0.05 0.18 -0.03 -0.04 3.20 3.25 1f08A1 HIS 225 HD2 -0.05 0.13 -0.09 -0.04 6.97 6.92 1f08A1 HIS 225 HE1 0.02 0.02 -0.11 -0.04 7.75 7.64 1f08A1 GLU 226 H 0.02 0.18 0.17 -0.55 8.60 8.42 1f08A1 GLU 226 HA 0.04 0.09 0.38 -0.75 4.29 4.04 1f08A1 GLU 226 HB2 -0.09 0.00 0.06 -0.04 2.09 2.02 1f08A1 GLU 226 HB3 -0.02 0.04 0.10 -0.04 1.99 2.06 1f08A1 GLU 226 HG2 -0.04 0.03 0.07 -0.04 2.34 2.36 1f08A1 GLU 226 HG3 -0.01 0.03 0.09 -0.04 2.34 2.40 1f08A1 GLY 227 H 0.07 0.01 -0.31 -0.55 8.43 7.66 1f08A1 GLY 227 HA2 0.06 0.09 0.49 -0.51 4.01 4.14 1f08A1 GLY 227 HA3 0.15 -0.02 0.25 -0.51 4.01 3.88 1f08A1 GLY 228 H 0.28 0.40 -0.06 -0.55 8.43 8.50 1f08A1 GLY 228 HA2 0.08 0.05 0.30 -0.51 4.01 3.93 1f08A1 GLY 228 HA3 0.10 0.11 0.64 -0.51 4.01 4.35 1f08A1 THR 229 H 0.10 0.16 0.28 -0.55 8.28 8.28 1f08A1 THR 229 HA -0.07 0.25 1.13 -0.75 4.39 4.95 1f08A1 THR 229 HB -0.04 0.12 0.16 -0.04 4.32 4.52 1f08A1 THR 229 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.02 1f08A1 CYS 230 H -0.07 0.65 0.37 -0.55 8.50 8.91 1f08A1 CYS 230 HA -0.16 0.27 0.83 -0.75 4.58 4.76 1f08A1 CYS 230 HB2 0.05 0.01 -0.26 -0.04 2.97 2.73 1f08A1 CYS 230 HB3 0.09 -0.03 -0.03 -0.04 2.97 2.96 1f08A1 ALA 231 H -0.02 0.55 0.41 -0.55 8.40 8.79 1f08A1 ALA 231 HA 0.13 0.19 1.19 -0.75 4.34 5.10 1f08A1 ALA 231 HB3 0.22 -0.00 0.09 -0.04 1.41 1.68 1f08A1 VAL 232 H 0.25 0.56 0.36 -0.55 8.24 8.85 1f08A1 VAL 232 HA 0.35 0.38 1.23 -0.75 4.13 5.34 1f08A1 VAL 232 HB 0.31 0.03 -0.00 -0.04 2.12 2.41 1f08A1 VAL 232 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 1f08A1 VAL 232 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1f08A1 TYR 233 H 0.50 0.56 0.40 -0.55 8.29 9.20 1f08A1 TYR 233 HA 0.20 0.32 1.14 -0.75 4.56 5.47 1f08A1 TYR 233 HB2 0.15 -0.10 0.10 -0.04 3.06 3.17 1f08A1 TYR 233 HB3 0.08 0.02 -0.11 -0.04 2.98 2.93 1f08A1 TYR 233 HD2 0.11 -0.02 -0.30 -0.04 7.15 6.90 1f08A1 TYR 233 HE2 0.13 -0.02 -0.17 -0.04 6.85 6.75 1f08A1 LEU 234 H 0.15 0.59 0.33 -0.55 8.37 8.90 1f08A1 LEU 234 HA -0.03 0.20 0.93 -0.75 4.35 4.70 1f08A1 LEU 234 HB2 -1.24 0.01 0.06 -0.04 1.64 0.44 1f08A1 LEU 234 HB3 -0.14 -0.02 0.20 -0.04 1.64 1.64 1f08A1 LEU 234 HG -0.01 -0.03 -0.27 -0.04 1.64 1.30 1f08A1 LEU 234 HD13 -0.25 0.02 -0.03 -0.04 0.93 0.63 1f08A1 LEU 234 HD23 -0.95 -0.01 -0.06 -0.04 0.89 -0.17 1f08A1 ILE 235 H 0.09 0.71 0.28 -0.55 8.25 8.78 1f08A1 ILE 235 HA -0.04 0.21 1.01 -0.75 4.18 4.60 1f08A1 ILE 235 HB -0.07 -0.03 0.11 -0.04 1.89 1.85 1f08A1 ILE 235 HG12 0.09 0.04 -0.20 -0.04 1.49 1.38 1f08A1 ILE 235 HG13 0.15 -0.05 -0.34 -0.04 1.21 0.94 1f08A1 ILE 235 HG23 -0.85 -0.00 -0.14 -0.04 0.93 -0.10 1f08A1 ILE 235 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 1f08A1 CYS 236 H -0.01 0.66 0.22 -0.55 8.50 8.83 1f08A1 CYS 236 HA 0.10 0.17 0.84 -0.75 4.58 4.94 1f08A1 CYS 236 HB2 0.18 -0.06 0.23 -0.04 2.97 3.28 1f08A1 CYS 236 HB3 0.11 -0.00 0.03 -0.04 2.97 3.07 1f08A1 PHE 237 H 0.22 0.61 0.14 -0.55 8.34 8.75 1f08A1 PHE 237 HA 0.10 0.13 0.60 -0.75 4.62 4.70 1f08A1 PHE 237 HB2 0.16 0.04 0.16 -0.04 3.15 3.47 1f08A1 PHE 237 HB3 0.09 -0.06 0.16 -0.04 3.06 3.20 1f08A1 PHE 237 HD2 0.21 0.15 0.06 -0.04 7.28 7.65 1f08A1 PHE 237 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 1f08A1 PHE 237 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1f08A1 ASN 238 H 0.23 0.67 0.35 -0.55 8.53 9.24 1f08A1 ASN 238 HA 0.12 0.03 0.43 -0.75 4.76 4.58 1f08A1 ASN 238 HB2 0.11 0.04 0.09 -0.04 2.88 3.07 1f08A1 ASN 238 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 1f08A1 ASN 238 HD21 0.07 0.09 -0.26 -0.04 7.03 6.89 1f08A1 ASN 238 HD22 0.07 0.02 -0.10 -0.04 7.74 7.69 1f08A1 THR 239 H 0.17 0.14 -0.10 -0.55 8.28 7.94 1f08A1 THR 239 HA 0.08 0.14 0.84 -0.75 4.39 4.69 1f08A1 THR 239 HB 0.04 -0.01 0.04 -0.04 4.32 4.34 1f08A1 THR 239 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 1f08A1 ALA 240 H 0.08 0.09 0.05 -0.55 8.40 8.07 1f08A1 ALA 240 HA 0.19 0.13 0.00 -0.75 4.34 3.91 1f08A1 ALA 240 HB3 0.10 -0.02 -0.10 -0.04 1.41 1.35 1f08A1 LYS 241 H 0.32 0.63 0.25 -0.55 8.42 9.06 1f08A1 LYS 241 HA 0.01 0.12 0.85 -0.75 4.32 4.54 1f08A1 LYS 241 HB2 -0.25 0.07 0.03 -0.04 1.87 1.67 1f08A1 LYS 241 HB3 -0.24 -0.10 0.04 -0.04 1.79 1.44 1f08A1 LYS 241 HG2 -0.20 0.01 -0.16 -0.04 1.46 1.07 1f08A1 LYS 241 HG3 -0.26 0.24 -0.31 -0.04 1.46 1.09 1f08A1 LYS 241 HD2 -1.51 0.00 -0.05 -0.04 1.69 0.09 1f08A1 LYS 241 HD3 -0.50 -0.06 -0.10 -0.04 1.68 0.98 1f08A1 LYS 241 HE2 -0.51 0.04 0.01 -0.04 2.99 2.50 1f08A1 LYS 241 HE3 -0.52 -0.00 -0.02 -0.04 2.99 2.40 1f08A1 SER 242 H -0.01 0.07 0.12 -0.55 8.46 8.09 1f08A1 SER 242 HA 0.30 0.45 0.46 -0.75 4.49 4.94 1f08A1 SER 242 HB2 0.06 0.13 -0.00 -0.04 3.95 4.09 1f08A1 SER 242 HB3 0.05 0.11 -0.10 -0.04 3.93 3.95 1f08A1 ARG 243 H 0.15 0.28 0.10 -0.55 8.46 8.43 1f08A1 ARG 243 HA -0.75 0.09 0.42 -0.75 4.34 3.35 1f08A1 ARG 243 HB2 0.19 0.09 0.11 -0.04 1.90 2.24 1f08A1 ARG 243 HB3 0.06 -0.05 0.17 -0.04 1.80 1.94 1f08A1 ARG 243 HG2 -0.08 -0.03 -0.15 -0.04 1.67 1.37 1f08A1 ARG 243 HG3 -0.15 0.01 0.03 -0.04 1.67 1.52 1f08A1 ARG 243 HD2 0.09 -0.08 -0.03 -0.04 3.22 3.16 1f08A1 ARG 243 HD3 0.06 0.02 -0.02 -0.04 3.22 3.23 1f08A1 GLU 244 H -0.04 0.43 -0.01 -0.55 8.60 8.43 1f08A1 GLU 244 HA -0.06 0.10 0.36 -0.75 4.29 3.93 1f08A1 GLU 244 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.99 1f08A1 GLU 244 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.91 1f08A1 GLU 244 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1f08A1 GLU 244 HG3 -0.00 0.32 -0.00 -0.04 2.34 2.61 1f08A1 THR 245 H -0.11 0.05 -0.26 -0.55 8.28 7.42 1f08A1 THR 245 HA -0.10 0.08 0.48 -0.75 4.39 4.10 1f08A1 THR 245 HB -0.15 0.02 0.12 -0.04 4.32 4.27 1f08A1 THR 245 HG23 -0.15 0.02 -0.09 -0.04 1.22 0.97 1f08A1 VAL 246 H -0.32 0.56 -0.12 -0.55 8.24 7.81 1f08A1 VAL 246 HA -0.25 0.04 0.37 -0.75 4.13 3.53 1f08A1 VAL 246 HB -0.66 0.06 0.03 -0.04 2.12 1.51 1f08A1 VAL 246 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 1f08A1 VAL 246 HG23 -0.75 0.04 -0.10 -0.04 0.95 0.09 1f08A1 ARG 247 H -0.21 0.61 -0.20 -0.55 8.46 8.12 1f08A1 ARG 247 HA -0.10 0.02 0.40 -0.75 4.34 3.90 1f08A1 ARG 247 HB2 -0.12 0.16 0.13 -0.04 1.90 2.03 1f08A1 ARG 247 HB3 -0.09 0.08 0.14 -0.04 1.80 1.90 1f08A1 ARG 247 HG2 -0.04 -0.06 -0.09 -0.04 1.67 1.43 1f08A1 ARG 247 HG3 -0.05 0.03 0.03 -0.04 1.67 1.64 1f08A1 ARG 247 HD2 -0.04 -0.09 -0.03 -0.04 3.22 3.02 1f08A1 ARG 247 HD3 -0.02 0.11 -0.01 -0.04 3.22 3.26 1f08A1 ASN 248 H -0.09 0.42 -0.18 -0.55 8.53 8.13 1f08A1 ASN 248 HA -0.05 0.02 0.45 -0.75 4.76 4.42 1f08A1 ASN 248 HB2 -0.05 0.00 0.12 -0.04 2.88 2.91 1f08A1 ASN 248 HB3 -0.07 0.09 0.18 -0.04 2.79 2.96 1f08A1 ASN 248 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.94 1f08A1 ASN 248 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 1f08A1 LEU 249 H -0.09 0.51 -0.16 -0.55 8.37 8.08 1f08A1 LEU 249 HA -0.04 0.01 0.39 -0.75 4.35 3.95 1f08A1 LEU 249 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 1f08A1 LEU 249 HB3 -0.09 0.07 0.19 -0.04 1.64 1.77 1f08A1 LEU 249 HG 0.02 -0.01 -0.35 -0.04 1.64 1.27 1f08A1 LEU 249 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1f08A1 LEU 249 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1f08A1 MET 250 H -0.06 0.67 -0.09 -0.55 8.47 8.45 1f08A1 MET 250 HA -0.01 0.02 0.50 -0.75 4.52 4.27 1f08A1 MET 250 HB2 -0.07 0.11 0.02 -0.04 2.15 2.17 1f08A1 MET 250 HB3 -0.08 -0.05 -0.05 -0.04 2.03 1.81 1f08A1 MET 250 HG2 -0.03 0.13 0.04 -0.04 2.63 2.73 1f08A1 MET 250 HG3 -0.09 -0.03 -0.07 -0.04 2.56 2.33 1f08A1 MET 250 HE3 -0.12 -0.00 -0.09 -0.04 2.10 1.84 1f08A1 ALA 251 H -0.04 0.58 -0.14 -0.55 8.40 8.25 1f08A1 ALA 251 HA -0.04 0.03 0.39 -0.75 4.34 3.97 1f08A1 ALA 251 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1f08A1 ASN 252 H -0.03 0.40 -0.23 -0.55 8.53 8.12 1f08A1 ASN 252 HA -0.04 0.02 0.47 -0.75 4.76 4.46 1f08A1 ASN 252 HB2 -0.02 0.01 0.13 -0.04 2.88 2.96 1f08A1 ASN 252 HB3 -0.01 0.14 0.17 -0.04 2.79 3.05 1f08A1 ASN 252 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 1f08A1 ASN 252 HD22 0.00 0.05 -0.06 -0.04 7.74 7.69 1f08A1 MET 253 H -0.00 0.57 -0.01 -0.55 8.47 8.48 1f08A1 MET 253 HA 0.06 0.01 0.33 -0.75 4.52 4.17 1f08A1 MET 253 HB2 0.04 0.09 0.11 -0.04 2.15 2.34 1f08A1 MET 253 HB3 0.04 0.00 0.08 -0.04 2.03 2.11 1f08A1 MET 253 HG2 0.12 -0.00 -0.14 -0.04 2.63 2.57 1f08A1 MET 253 HG3 0.07 -0.03 -0.01 -0.04 2.56 2.55 1f08A1 MET 253 HE3 0.06 0.00 -0.12 -0.04 2.10 2.00 1f08A1 LEU 254 H -0.01 0.50 -0.36 -0.55 8.37 7.96 1f08A1 LEU 254 HA 0.12 0.11 0.63 -0.75 4.35 4.46 1f08A1 LEU 254 HB2 -0.01 0.09 -0.04 -0.04 1.64 1.65 1f08A1 LEU 254 HB3 0.07 -0.12 -0.01 -0.04 1.64 1.54 1f08A1 LEU 254 HG 0.03 0.08 -0.03 -0.04 1.64 1.67 1f08A1 LEU 254 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 1f08A1 LEU 254 HD23 0.21 -0.02 -0.21 -0.04 0.89 0.83 1f08A1 ASN 255 H -0.16 0.36 -0.39 -0.55 8.53 7.79 1f08A1 ASN 255 HA -0.22 0.05 0.33 -0.75 4.76 4.17 1f08A1 ASN 255 HB2 -1.00 0.02 -0.13 -0.04 2.88 1.73 1f08A1 ASN 255 HB3 -1.02 0.06 0.17 -0.04 2.79 1.95 1f08A1 ASN 255 HD21 -0.10 -0.05 0.05 -0.04 7.03 6.89 1f08A1 ASN 255 HD22 -0.34 -0.04 0.08 -0.04 7.74 7.40 1f08A1 VAL 256 H -0.09 0.50 0.06 -0.55 8.24 8.15 1f08A1 VAL 256 HA -0.06 0.16 0.85 -0.75 4.13 4.33 1f08A1 VAL 256 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 1f08A1 VAL 256 HG13 -0.02 0.05 -0.26 -0.04 0.97 0.70 1f08A1 VAL 256 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 1f08A1 ARG 257 H -0.01 0.12 0.14 -0.55 8.46 8.16 1f08A1 ARG 257 HA -0.02 0.12 0.54 -0.75 4.34 4.23 1f08A1 ARG 257 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1f08A1 ARG 257 HB3 0.00 -0.11 0.07 -0.04 1.80 1.73 1f08A1 ARG 257 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 1f08A1 ARG 257 HG3 -0.01 0.04 0.04 -0.04 1.67 1.70 1f08A1 ARG 257 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1f08A1 ARG 257 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1f08A1 GLU 258 H -0.01 0.15 0.18 -0.55 8.60 8.38 1f08A1 GLU 258 HA -0.01 0.10 0.37 -0.75 4.29 4.01 1f08A1 GLU 258 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 1f08A1 GLU 258 HB3 -0.01 0.19 0.14 -0.04 1.99 2.26 1f08A1 GLU 258 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 1f08A1 GLU 258 HG3 -0.01 -0.10 0.12 -0.04 2.34 2.30 1f08A1 GLU 259 H 0.01 -0.05 -0.31 -0.55 8.60 7.71 1f08A1 GLU 259 HA 0.02 0.21 0.47 -0.75 4.29 4.24 1f08A1 GLU 259 HB2 0.02 -0.05 -0.02 -0.04 2.09 2.00 1f08A1 GLU 259 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1f08A1 GLU 259 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 1f08A1 GLU 259 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1f08A1 CYS 260 H 0.04 0.43 -0.44 -0.55 8.50 7.98 1f08A1 CYS 260 HA 0.15 0.02 0.59 -0.75 4.58 4.59 1f08A1 CYS 260 HB2 0.05 0.16 0.03 -0.04 2.97 3.17 1f08A1 CYS 260 HB3 0.12 0.09 0.21 -0.04 2.97 3.34 1f08A1 LEU 261 H 0.06 0.41 -0.32 -0.55 8.37 7.97 1f08A1 LEU 261 HA 0.06 0.29 1.11 -0.75 4.35 5.05 1f08A1 LEU 261 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 1f08A1 LEU 261 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.58 1f08A1 LEU 261 HG 0.01 -0.00 -0.06 -0.04 1.64 1.55 1f08A1 LEU 261 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1f08A1 LEU 261 HD23 -0.02 -0.01 -0.23 -0.04 0.89 0.59 1f08A1 MET 262 H 0.02 0.36 0.32 -0.55 8.47 8.62 1f08A1 MET 262 HA 0.01 0.31 0.75 -0.75 4.52 4.85 1f08A1 MET 262 HB2 -0.28 -0.09 0.16 -0.04 2.15 1.91 1f08A1 MET 262 HB3 -0.43 -0.07 -0.02 -0.04 2.03 1.47 1f08A1 MET 262 HG2 -0.03 0.46 0.22 -0.04 2.63 3.24 1f08A1 MET 262 HG3 0.16 -0.03 -0.18 -0.04 2.56 2.46 1f08A1 MET 262 HE3 -0.67 -0.01 -0.13 -0.04 2.10 1.25 1f08A1 LEU 263 H 0.13 0.21 0.16 -0.55 8.37 8.33 1f08A1 LEU 263 HA 0.32 0.40 1.20 -0.75 4.35 5.51 1f08A1 LEU 263 HB2 0.05 -0.04 0.08 -0.04 1.64 1.70 1f08A1 LEU 263 HB3 0.13 -0.01 -0.09 -0.04 1.64 1.63 1f08A1 LEU 263 HG 0.03 -0.01 -0.30 -0.04 1.64 1.32 1f08A1 LEU 263 HD13 -0.18 -0.00 -0.14 -0.04 0.93 0.56 1f08A1 LEU 263 HD23 0.03 0.05 -0.12 -0.04 0.89 0.81 1f08A1 GLN 264 H 0.42 0.61 0.37 -0.55 8.47 9.33 1f08A1 GLN 264 HA 0.27 0.07 0.70 -0.75 4.36 4.64 1f08A1 GLN 264 HB2 0.00 -0.05 -0.03 -0.04 2.15 2.03 1f08A1 GLN 264 HB3 -0.09 0.33 0.18 -0.04 2.02 2.39 1f08A1 GLN 264 HG2 0.30 -0.04 -0.41 -0.04 2.40 2.20 1f08A1 GLN 264 HG3 0.16 -0.07 -0.14 -0.04 2.39 2.30 1f08A1 GLN 264 HE21 0.15 -0.03 0.01 -0.04 6.97 7.05 1f08A1 GLN 264 HE22 0.18 -0.06 -0.06 -0.04 7.69 7.71 1f08A1 PRO 265 HA -0.62 0.16 0.58 -0.51 4.44 4.05 1f08A1 PRO 265 HB2 -0.76 0.06 0.03 -0.04 2.28 1.57 1f08A1 PRO 265 HB3 -1.29 0.06 0.12 -0.04 2.02 0.87 1f08A1 PRO 265 HG2 -0.80 -0.01 -0.11 -0.04 2.03 1.07 1f08A1 PRO 265 HG3 -2.62 -0.01 -0.07 -0.04 2.03 -0.70 1f08A1 PRO 265 HD2 -0.46 0.12 0.29 -0.04 3.68 3.59 1f08A1 PRO 265 HD3 -1.02 0.11 0.15 -0.04 3.65 2.85 1f08A1 PRO 266 HA -0.13 0.25 0.55 -0.51 4.44 4.60 1f08A1 PRO 266 HB2 -0.41 0.07 -0.22 -0.04 2.28 1.68 1f08A1 PRO 266 HB3 -0.02 0.05 -0.02 -0.04 2.02 2.00 1f08A1 PRO 266 HG2 -0.50 -0.04 -0.09 -0.04 2.03 1.36 1f08A1 PRO 266 HG3 -0.10 0.00 -0.08 -0.04 2.03 1.81 1f08A1 PRO 266 HD2 -0.40 0.14 0.08 -0.04 3.68 3.46 1f08A1 PRO 266 HD3 -0.20 0.09 -0.16 -0.04 3.65 3.34 1f08A1 LYS 267 H -0.11 0.50 -0.15 -0.55 8.42 8.11 1f08A1 LYS 267 HA -0.24 0.03 0.35 -0.75 4.32 3.71 1f08A1 LYS 267 HB2 -0.12 0.16 -0.39 -0.04 1.87 1.49 1f08A1 LYS 267 HB3 -0.04 0.02 -0.16 -0.04 1.79 1.58 1f08A1 LYS 267 HG2 -0.04 -0.07 -0.28 -0.04 1.46 1.04 1f08A1 LYS 267 HG3 -0.11 -0.07 -0.08 -0.04 1.46 1.16 1f08A1 LYS 267 HD2 -0.06 0.06 -0.04 -0.04 1.69 1.60 1f08A1 LYS 267 HD3 -0.03 0.15 -0.08 -0.04 1.68 1.68 1f08A1 LYS 267 HE2 -0.02 -0.06 0.04 -0.04 2.99 2.90 1f08A1 LYS 267 HE3 -0.01 -0.12 0.07 -0.04 2.99 2.90 1f08A1 ILE 268 H -0.43 0.18 0.02 -0.55 8.25 7.47 1f08A1 ILE 268 HA -1.41 0.21 0.55 -0.75 4.18 2.77 1f08A1 ILE 268 HB -0.84 -0.05 0.08 -0.04 1.89 1.03 1f08A1 ILE 268 HG12 -0.38 0.03 0.03 -0.04 1.49 1.13 1f08A1 ILE 268 HG13 -0.27 0.01 -0.21 -0.04 1.21 0.69 1f08A1 ILE 268 HG23 -1.36 0.05 -0.17 -0.04 0.93 -0.59 1f08A1 ILE 268 HD13 -0.25 -0.01 -0.03 -0.04 0.88 0.55 1f08A1 ARG 269 H -0.16 0.16 -0.27 -0.55 8.46 7.64 1f08A1 ARG 269 HA 0.03 0.15 0.77 -0.75 4.34 4.54 1f08A1 ARG 269 HB2 -0.06 0.01 -0.16 -0.04 1.90 1.65 1f08A1 ARG 269 HB3 -0.06 -0.01 0.06 -0.04 1.80 1.75 1f08A1 ARG 269 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.57 1f08A1 ARG 269 HG3 -0.00 -0.02 -0.13 -0.04 1.67 1.47 1f08A1 ARG 269 HD2 0.04 0.03 0.12 -0.04 3.22 3.36 1f08A1 ARG 269 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1f08A1 GLY 270 H 0.07 0.18 -0.07 -0.55 8.43 8.07 1f08A1 GLY 270 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 1f08A1 GLY 270 HA3 0.03 0.18 0.64 -0.51 4.01 4.36 1f08A1 LEU 271 H 0.04 0.18 0.15 -0.55 8.37 8.19 1f08A1 LEU 271 HA 0.08 0.14 0.41 -0.75 4.35 4.22 1f08A1 LEU 271 HB2 0.03 0.06 0.14 -0.04 1.64 1.83 1f08A1 LEU 271 HB3 0.03 -0.05 0.15 -0.04 1.64 1.73 1f08A1 LEU 271 HG 0.02 -0.03 -0.24 -0.04 1.64 1.36 1f08A1 LEU 271 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 1f08A1 LEU 271 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1f08A1 SER 272 H 0.05 0.09 -0.07 -0.55 8.46 7.99 1f08A1 SER 272 HA 0.06 0.10 0.39 -0.75 4.49 4.29 1f08A1 SER 272 HB2 0.04 0.01 0.02 -0.04 3.95 3.98 1f08A1 SER 272 HB3 0.05 0.07 0.00 -0.04 3.93 4.01 1f08A1 ALA 273 H 0.09 0.05 -0.38 -0.55 8.40 7.61 1f08A1 ALA 273 HA 0.07 0.10 0.45 -0.75 4.34 4.20 1f08A1 ALA 273 HB3 0.14 0.07 0.02 -0.04 1.41 1.60 1f08A1 ALA 274 H 0.24 0.40 -0.12 -0.55 8.40 8.37 1f08A1 ALA 274 HA 0.54 0.03 0.41 -0.75 4.34 4.57 1f08A1 ALA 274 HB3 0.20 0.03 0.05 -0.04 1.41 1.65 1f08A1 LEU 275 H 0.13 0.54 -0.20 -0.55 8.37 8.30 1f08A1 LEU 275 HA 0.18 0.00 0.43 -0.75 4.35 4.21 1f08A1 LEU 275 HB2 0.09 0.07 0.08 -0.04 1.64 1.83 1f08A1 LEU 275 HB3 0.10 -0.04 0.02 -0.04 1.64 1.69 1f08A1 LEU 275 HG 0.02 0.08 -0.01 -0.04 1.64 1.70 1f08A1 LEU 275 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 1f08A1 LEU 275 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1f08A1 PHE 276 H 0.14 0.42 -0.41 -0.55 8.34 7.93 1f08A1 PHE 276 HA -0.12 0.04 0.40 -0.75 4.62 4.18 1f08A1 PHE 276 HB2 -0.25 0.03 0.08 -0.04 3.15 2.97 1f08A1 PHE 276 HB3 -0.73 0.14 0.10 -0.04 3.06 2.53 1f08A1 PHE 276 HD2 -1.33 0.01 -0.15 -0.04 7.28 5.78 1f08A1 PHE 276 HE2 -0.47 0.04 -0.11 -0.04 7.38 6.80 1f08A1 PHE 276 HZ -0.52 -0.03 -0.11 -0.04 7.32 6.62 1f08A1 TRP 277 H 0.05 0.33 -0.20 -0.55 7.97 7.60 1f08A1 TRP 277 HA 0.01 0.07 0.46 -0.75 4.62 4.40 1f08A1 TRP 277 HB2 0.02 0.09 0.07 -0.04 3.23 3.37 1f08A1 TRP 277 HB3 0.06 -0.03 0.00 -0.04 3.23 3.23 1f08A1 TRP 277 HD1 0.25 0.02 0.04 -0.04 7.22 7.49 1f08A1 TRP 277 HE1 0.39 0.04 -0.01 -0.04 10.20 10.57 1f08A1 TRP 277 HE3 0.19 0.00 -0.07 -0.04 7.59 7.68 1f08A1 TRP 277 HZ2 0.10 0.07 -0.03 -0.04 7.44 7.54 1f08A1 TRP 277 HZ3 0.28 0.02 -0.20 -0.04 7.13 7.18 1f08A1 TRP 277 HH2 0.21 0.00 -0.14 -0.04 7.19 7.22 1f08A1 PHE 278 H 0.32 0.40 -0.10 -0.55 8.34 8.40 1f08A1 PHE 278 HA 0.05 0.03 0.37 -0.75 4.62 4.32 1f08A1 PHE 278 HB2 0.04 0.04 0.05 -0.04 3.15 3.23 1f08A1 PHE 278 HB3 0.03 0.01 0.13 -0.04 3.06 3.19 1f08A1 PHE 278 HD2 -0.00 -0.02 -0.09 -0.04 7.28 7.13 1f08A1 PHE 278 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.27 1f08A1 PHE 278 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 1f08A1 LYS 279 H 0.09 0.65 -0.19 -0.55 8.42 8.41 1f08A1 LYS 279 HA -0.09 0.00 0.32 -0.75 4.32 3.79 1f08A1 LYS 279 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 1f08A1 LYS 279 HB3 -0.13 0.13 0.10 -0.04 1.79 1.84 1f08A1 LYS 279 HG2 -0.10 -0.00 -0.20 -0.04 1.46 1.12 1f08A1 LYS 279 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1f08A1 LYS 279 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1f08A1 LYS 279 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.58 1f08A1 LYS 279 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.87 1f08A1 LYS 279 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1f08A1 SER 280 H -0.18 0.38 -0.31 -0.55 8.46 7.80 1f08A1 SER 280 HA -0.14 -0.01 0.47 -0.75 4.49 4.05 1f08A1 SER 280 HB2 -0.00 0.10 0.12 -0.04 3.95 4.13 1f08A1 SER 280 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.77 1f08A1 SER 281 H -0.07 0.47 -0.28 -0.55 8.46 8.04 1f08A1 SER 281 HA -0.03 0.04 0.38 -0.75 4.49 4.13 1f08A1 SER 281 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 1f08A1 SER 281 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1f08A1 LEU 282 H -0.17 0.32 -0.66 -0.55 8.37 7.31 1f08A1 LEU 282 HA -0.13 0.11 0.69 -0.75 4.35 4.26 1f08A1 LEU 282 HB2 -0.14 0.16 0.08 -0.04 1.64 1.70 1f08A1 LEU 282 HB3 -0.12 -0.10 0.12 -0.04 1.64 1.49 1f08A1 LEU 282 HG -0.48 0.22 -0.04 -0.04 1.64 1.29 1f08A1 LEU 282 HD13 -0.17 -0.04 -0.03 -0.04 0.93 0.65 1f08A1 LEU 282 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.51 1f08A1 SER 283 H -0.08 0.42 -0.17 -0.55 8.46 8.08 1f08A1 SER 283 HA -0.06 0.10 0.70 -0.75 4.49 4.48 1f08A1 SER 283 HB2 -0.06 0.03 0.13 -0.04 3.95 4.00 1f08A1 SER 283 HB3 -0.05 0.11 0.18 -0.04 3.93 4.13 1f08A1 PRO 284 HA -0.04 0.19 0.54 -0.51 4.44 4.61 1f08A1 PRO 284 HB2 -0.03 0.00 0.05 -0.04 2.28 2.26 1f08A1 PRO 284 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 1f08A1 PRO 284 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.05 1f08A1 PRO 284 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1f08A1 PRO 284 HD2 -0.04 0.03 0.28 -0.04 3.68 3.92 1f08A1 PRO 284 HD3 -0.04 0.22 0.25 -0.04 3.65 4.05 1f08A1 ALA 285 H -0.04 0.05 -0.09 -0.55 8.40 7.77 1f08A1 ALA 285 HA -0.04 0.09 0.43 -0.75 4.34 4.06 1f08A1 ALA 285 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.40 1f08A1 THR 286 H -0.04 0.13 -0.41 -0.55 8.28 7.41 1f08A1 THR 286 HA -0.02 0.09 0.60 -0.75 4.39 4.30 1f08A1 THR 286 HB -0.04 0.15 0.06 -0.04 4.32 4.45 1f08A1 THR 286 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 1f08A1 LEU 287 H -0.15 0.46 0.38 -0.55 8.37 8.52 1f08A1 LEU 287 HA -0.33 0.14 0.78 -0.75 4.35 4.19 1f08A1 LEU 287 HB2 -0.67 -0.11 0.13 -0.04 1.64 0.94 1f08A1 LEU 287 HB3 -1.61 -0.01 0.04 -0.04 1.64 0.02 1f08A1 LEU 287 HG -0.22 0.07 0.05 -0.04 1.64 1.49 1f08A1 LEU 287 HD13 -0.68 -0.03 -0.04 -0.04 0.93 0.15 1f08A1 LEU 287 HD23 -0.29 0.02 -0.08 -0.04 0.89 0.50 1f08A1 LYS 288 H -0.11 0.22 0.21 -0.55 8.42 8.19 1f08A1 LYS 288 HA -0.09 0.31 1.12 -0.75 4.32 4.91 1f08A1 LYS 288 HB2 -0.00 -0.04 -0.00 -0.04 1.87 1.79 1f08A1 LYS 288 HB3 -0.03 0.01 0.04 -0.04 1.79 1.76 1f08A1 LYS 288 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1f08A1 LYS 288 HG3 -0.07 -0.11 -0.88 -0.04 1.46 0.35 1f08A1 LYS 288 HD2 -0.04 0.17 -0.07 -0.04 1.69 1.71 1f08A1 LYS 288 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 1f08A1 LYS 288 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 1f08A1 LYS 288 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1f08A1 HIS 289 H -0.17 0.57 0.31 -0.55 8.41 8.58 1f08A1 HIS 289 HA 0.00 0.06 0.72 -0.75 4.63 4.66 1f08A1 HIS 289 HB2 -0.02 0.06 -0.12 -0.04 3.26 3.14 1f08A1 HIS 289 HB3 -0.09 -0.05 -0.01 -0.04 3.20 3.01 1f08A1 HIS 289 HD2 -0.08 -0.02 0.05 -0.04 6.97 6.87 1f08A1 HIS 289 HE1 -0.04 0.28 -0.03 -0.04 7.75 7.92 1f08A1 GLY 290 H -0.39 0.07 0.12 -0.55 8.43 7.69 1f08A1 GLY 290 HA2 -0.26 -0.02 0.40 -0.51 4.01 3.62 1f08A1 GLY 290 HA3 -0.15 0.32 0.57 -0.51 4.01 4.24 1f08A1 ALA 291 H 0.02 0.19 0.21 -0.55 8.40 8.27 1f08A1 ALA 291 HA 0.03 0.08 0.70 -0.75 4.34 4.40 1f08A1 ALA 291 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1f08A1 LEU 292 H -0.03 0.09 0.13 -0.55 8.37 8.01 1f08A1 LEU 292 HA -0.74 0.11 0.30 -0.75 4.35 3.27 1f08A1 LEU 292 HB2 -0.06 0.03 0.13 -0.04 1.64 1.70 1f08A1 LEU 292 HB3 -0.16 -0.06 0.01 -0.04 1.64 1.39 1f08A1 LEU 292 HG -0.07 0.00 -0.06 -0.04 1.64 1.48 1f08A1 LEU 292 HD13 -0.43 -0.00 -0.05 -0.04 0.93 0.42 1f08A1 LEU 292 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.74 1f08A1 PRO 293 HA -0.31 0.11 0.55 -0.51 4.44 4.27 1f08A1 PRO 293 HB2 -1.25 -0.12 0.05 -0.04 2.28 0.92 1f08A1 PRO 293 HB3 -0.36 0.02 0.08 -0.04 2.02 1.72 1f08A1 PRO 293 HG2 -0.74 0.05 -0.00 -0.04 2.03 1.29 1f08A1 PRO 293 HG3 -0.58 0.11 0.01 -0.04 2.03 1.53 1f08A1 PRO 293 HD2 -1.13 0.06 0.15 -0.04 3.68 2.72 1f08A1 PRO 293 HD3 -2.26 0.24 0.09 -0.04 3.65 1.68 1f08A1 GLU 294 H -0.13 0.19 0.18 -0.55 8.60 8.29 1f08A1 GLU 294 HA -0.11 0.09 0.36 -0.75 4.29 3.87 1f08A1 GLU 294 HB2 -0.03 0.08 0.13 -0.04 2.09 2.22 1f08A1 GLU 294 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1f08A1 GLU 294 HG2 0.01 0.03 -0.02 -0.04 2.34 2.33 1f08A1 GLU 294 HG3 0.03 -0.00 -0.21 -0.04 2.34 2.11 1f08A1 TRP 295 H -0.02 0.08 -0.22 -0.55 7.97 7.26 1f08A1 TRP 295 HA -0.03 0.09 0.41 -0.75 4.62 4.33 1f08A1 TRP 295 HB2 -0.03 0.22 0.11 -0.04 3.23 3.49 1f08A1 TRP 295 HB3 -0.05 -0.03 0.08 -0.04 3.23 3.19 1f08A1 TRP 295 HD1 -0.09 -0.05 0.00 -0.04 7.22 7.04 1f08A1 TRP 295 HE1 -0.17 0.01 -0.05 -0.04 10.20 9.95 1f08A1 TRP 295 HE3 0.02 0.02 -0.28 -0.04 7.59 7.31 1f08A1 TRP 295 HZ2 -0.32 -0.00 -0.11 -0.04 7.44 6.97 1f08A1 TRP 295 HZ3 0.22 0.01 -0.20 -0.04 7.13 7.12 1f08A1 TRP 295 HH2 -0.05 0.04 -0.11 -0.04 7.19 7.03 1f08A1 ILE 296 H -0.86 0.23 -0.35 -0.55 8.25 6.72 1f08A1 ILE 296 HA -0.20 0.08 0.52 -0.75 4.18 3.83 1f08A1 ILE 296 HB -0.57 0.09 0.07 -0.04 1.89 1.43 1f08A1 ILE 296 HG12 -0.78 0.04 -0.01 -0.04 1.49 0.70 1f08A1 ILE 296 HG13 -2.58 -0.12 -0.07 -0.04 1.21 -1.60 1f08A1 ILE 296 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 1f08A1 ILE 296 HD13 -0.86 0.01 -0.02 -0.04 0.88 -0.04 1f08A1 ARG 297 H -0.25 0.44 -0.08 -0.55 8.46 8.02 1f08A1 ARG 297 HA -0.07 0.05 0.23 -0.75 4.34 3.80 1f08A1 ARG 297 HB2 -0.12 0.04 -0.06 -0.04 1.90 1.72 1f08A1 ARG 297 HB3 -0.09 -0.01 0.05 -0.04 1.80 1.71 1f08A1 ARG 297 HG2 -0.04 -0.00 -0.18 -0.04 1.67 1.41 1f08A1 ARG 297 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.54 1f08A1 ARG 297 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.07 1f08A1 ARG 297 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.07 1f08A1 ALA 298 H -0.05 0.63 -0.13 -0.55 8.40 8.31 1f08A1 ALA 298 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1f08A1 ALA 298 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 1f08A1 GLN 299 H 0.02 0.32 -0.27 -0.55 8.47 7.99 1f08A1 GLN 299 HA 0.01 0.08 0.56 -0.75 4.36 4.26 1f08A1 GLN 299 HB2 0.08 0.13 0.09 -0.04 2.15 2.40 1f08A1 GLN 299 HB3 0.05 -0.13 0.06 -0.04 2.02 1.96 1f08A1 GLN 299 HG2 0.07 -0.06 0.01 -0.04 2.40 2.37 1f08A1 GLN 299 HG3 0.12 0.12 0.09 -0.04 2.39 2.68 1f08A1 GLN 299 HE21 0.33 -0.10 -0.25 -0.04 6.97 6.91 1f08A1 GLN 299 HE22 0.41 0.40 0.01 -0.04 7.69 8.46 1f08A1 THR 300 H -0.08 0.39 -0.37 -0.55 8.28 7.67 1f08A1 THR 300 HA -0.18 0.15 0.88 -0.75 4.39 4.48 1f08A1 THR 300 HB -0.76 -0.06 0.13 -0.04 4.32 3.59 1f08A1 THR 300 HG23 -0.11 -0.01 -0.17 -0.04 1.22 0.89 1f08A1 THR 301 H -0.07 0.36 -0.35 -0.55 8.28 7.66 1f08A1 THR 301 HA -0.08 0.10 0.84 -0.75 4.39 4.50 1f08A1 THR 301 HB -0.04 0.07 0.01 -0.04 4.32 4.32 1f08A1 THR 301 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.12 1f08A1 LEU 302 H -0.03 0.04 0.11 -0.55 8.37 7.94 1f08A1 LEU 302 HA -0.02 -0.02 0.31 -0.75 4.35 3.87 1f08A1 LEU 302 HB2 -0.02 0.01 -0.10 -0.04 1.64 1.48 1f08A1 LEU 302 HB3 -0.02 0.21 0.60 -0.04 1.64 2.39 1f08A1 LEU 302 HG -0.01 -0.04 0.12 -0.04 1.64 1.67 1f08A1 LEU 302 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 1f08A1 LEU 302 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1f08A1 ASN 303 H -0.02 0.10 0.05 -0.55 8.53 8.12 1f08A1 ASN 303 HA -0.01 0.03 0.15 -0.75 4.76 4.18 1f08A1 ASN 303 HB2 -0.02 0.41 0.57 -0.04 2.88 3.80 1f08A1 ASN 303 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.82 1f08A1 ASN 303 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.85 1f08A1 ASN 303 HD22 -0.01 0.29 0.09 -0.04 7.74 8.07