============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 9 0.900 -15.469 37.712 55.930 -99.200 -91.000 PHE 15 1.000 -20.534 55.358 60.370 -99.200 -91.000 PHE 23 1.000 -16.913 58.798 56.345 -99.200 -91.000 TRP 25 1.040 -23.563 56.599 54.444 -99.200 -91.000 TRP6 25 1.020 -25.296 55.716 53.108 -99.200 -91.000 HIS 47 0.900 -11.151 49.333 51.593 -99.200 -91.000 TYR 50 0.840 -7.371 48.667 47.556 -99.200 -91.000 TYR 54 0.840 -2.558 43.533 56.788 -99.200 -91.000 HIS 61 0.900 0.546 47.878 49.986 -99.200 -91.000 PHE 79 1.000 -14.713 63.312 53.624 -99.200 -91.000 HIS 82 0.900 -3.472 60.635 58.543 -99.200 -91.000 TYR 95 0.840 -13.881 42.054 65.178 -99.200 -91.000 PHE 96 1.000 -7.908 44.432 59.670 -99.200 -91.000 PHE 99 1.000 -8.417 55.175 65.901 -99.200 -91.000 HIS 106 0.900 -6.105 70.795 58.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xj3A1 ASP 154 HA 0.04 -0.09 0.22 -0.75 4.63 4.05 1xj3A1 ASP 154 HB2 0.07 0.20 0.24 -0.04 2.71 3.18 1xj3A1 ASP 154 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 1xj3A1 ALA 155 H 0.07 0.12 0.10 -0.55 8.40 8.15 1xj3A1 ALA 155 HA 0.01 -0.11 0.42 -0.75 4.34 3.91 1xj3A1 ALA 155 HB3 0.10 0.01 -0.01 -0.04 1.41 1.48 1xj3A1 MET 156 H -0.07 0.02 0.27 -0.55 8.47 8.15 1xj3A1 MET 156 HA -0.11 0.43 1.06 -0.75 4.52 5.14 1xj3A1 MET 156 HB2 0.07 0.10 -0.04 -0.04 2.15 2.23 1xj3A1 MET 156 HB3 -0.03 -0.17 0.13 -0.04 2.03 1.93 1xj3A1 MET 156 HG2 -0.43 0.10 0.02 -0.04 2.63 2.28 1xj3A1 MET 156 HG3 0.05 0.02 -0.04 -0.04 2.56 2.55 1xj3A1 MET 156 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 1xj3A1 ILE 157 H -0.17 0.62 0.36 -0.55 8.25 8.52 1xj3A1 ILE 157 HA -0.00 0.25 1.03 -0.75 4.18 4.70 1xj3A1 ILE 157 HB -0.02 -0.02 0.08 -0.04 1.89 1.88 1xj3A1 ILE 157 HG12 -0.01 0.03 -0.00 -0.04 1.49 1.47 1xj3A1 ILE 157 HG13 -0.10 -0.15 -0.63 -0.04 1.21 0.29 1xj3A1 ILE 157 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 1xj3A1 ILE 157 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 1xj3A1 VAL 158 H 0.05 0.56 0.38 -0.55 8.24 8.68 1xj3A1 VAL 158 HA 0.03 0.39 1.30 -0.75 4.13 5.09 1xj3A1 VAL 158 HB 0.04 -0.15 0.18 -0.04 2.12 2.14 1xj3A1 VAL 158 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 1xj3A1 VAL 158 HG23 -0.04 -0.00 -0.17 -0.04 0.95 0.70 1xj3A1 ILE 159 H 0.13 0.76 0.41 -0.55 8.25 9.00 1xj3A1 ILE 159 HA 0.08 0.22 1.11 -0.75 4.18 4.84 1xj3A1 ILE 159 HB 0.08 -0.11 -0.17 -0.04 1.89 1.64 1xj3A1 ILE 159 HG12 0.18 0.07 0.05 -0.04 1.49 1.75 1xj3A1 ILE 159 HG13 0.27 0.05 -0.17 -0.04 1.21 1.33 1xj3A1 ILE 159 HG23 0.03 -0.02 -0.33 -0.04 0.93 0.57 1xj3A1 ILE 159 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 1xj3A1 ASP 160 H 0.02 0.37 0.25 -0.55 8.40 8.48 1xj3A1 ASP 160 HA -0.51 0.27 0.76 -0.75 4.63 4.39 1xj3A1 ASP 160 HB2 -0.36 -0.01 0.24 -0.04 2.71 2.53 1xj3A1 ASP 160 HB3 -0.21 0.09 0.12 -0.04 2.70 2.66 1xj3A1 GLY 161 H -0.32 0.29 0.21 -0.55 8.43 8.06 1xj3A1 GLY 161 HA2 0.27 0.10 0.36 -0.51 4.01 4.22 1xj3A1 GLY 161 HA3 -0.04 0.10 0.37 -0.51 4.01 3.93 1xj3A1 HIS 162 H -0.00 -0.07 -0.66 -0.55 8.41 7.14 1xj3A1 HIS 162 HA 0.00 0.28 0.88 -0.75 4.63 5.04 1xj3A1 HIS 162 HB2 -0.02 -0.07 0.00 -0.04 3.26 3.13 1xj3A1 HIS 162 HB3 -0.02 0.03 0.12 -0.04 3.20 3.29 1xj3A1 HIS 162 HD2 -0.01 0.22 -0.23 -0.04 6.97 6.91 1xj3A1 HIS 162 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1xj3A1 GLY 163 H 0.10 0.48 -0.14 -0.55 8.43 8.33 1xj3A1 GLY 163 HA2 0.08 0.06 0.26 -0.51 4.01 3.91 1xj3A1 GLY 163 HA3 0.07 0.09 0.49 -0.51 4.01 4.15 1xj3A1 ILE 164 H 0.05 -0.04 -0.27 -0.55 8.25 7.44 1xj3A1 ILE 164 HA -0.03 0.28 0.62 -0.75 4.18 4.30 1xj3A1 ILE 164 HB 0.02 -0.12 0.01 -0.04 1.89 1.76 1xj3A1 ILE 164 HG12 -0.00 0.07 -0.23 -0.04 1.49 1.29 1xj3A1 ILE 164 HG13 0.06 -0.07 -0.25 -0.04 1.21 0.90 1xj3A1 ILE 164 HG23 -0.02 0.05 -0.25 -0.04 0.93 0.67 1xj3A1 ILE 164 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 1xj3A1 ILE 165 H -0.07 0.84 0.30 -0.55 8.25 8.77 1xj3A1 ILE 165 HA 0.02 0.05 0.51 -0.75 4.18 4.00 1xj3A1 ILE 165 HB -0.13 0.09 0.11 -0.04 1.89 1.92 1xj3A1 ILE 165 HG12 -0.04 -0.08 -0.09 -0.04 1.49 1.24 1xj3A1 ILE 165 HG13 -0.11 0.08 -0.09 -0.04 1.21 1.04 1xj3A1 ILE 165 HG23 0.01 -0.02 -0.36 -0.04 0.93 0.52 1xj3A1 ILE 165 HD13 -0.29 0.02 -0.13 -0.04 0.88 0.44 1xj3A1 GLN 166 H 0.07 0.79 0.56 -0.55 8.47 9.34 1xj3A1 GLN 166 HA 0.04 0.13 0.81 -0.75 4.36 4.59 1xj3A1 GLN 166 HB2 0.11 -0.01 0.00 -0.04 2.15 2.21 1xj3A1 GLN 166 HB3 0.08 -0.02 -0.02 -0.04 2.02 2.03 1xj3A1 GLN 166 HG2 0.12 0.01 -0.01 -0.04 2.40 2.49 1xj3A1 GLN 166 HG3 0.33 -0.01 -0.10 -0.04 2.39 2.57 1xj3A1 GLN 166 HE21 0.03 0.01 -0.15 -0.04 6.97 6.81 1xj3A1 GLN 166 HE22 0.03 0.07 -0.16 -0.04 7.69 7.59 1xj3A1 LEU 167 H 0.07 0.32 0.33 -0.55 8.37 8.54 1xj3A1 LEU 167 HA 0.07 0.21 0.86 -0.75 4.35 4.74 1xj3A1 LEU 167 HB2 0.03 -0.09 0.08 -0.04 1.64 1.62 1xj3A1 LEU 167 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.59 1xj3A1 LEU 167 HG 0.01 -0.03 -0.36 -0.04 1.64 1.22 1xj3A1 LEU 167 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.78 1xj3A1 LEU 167 HD23 0.02 0.05 0.01 -0.04 0.89 0.92 1xj3A1 PHE 168 H 0.17 0.26 0.07 -0.55 8.34 8.28 1xj3A1 PHE 168 HA 0.01 0.18 0.96 -0.75 4.62 5.01 1xj3A1 PHE 168 HB2 -0.00 0.02 -0.23 -0.04 3.15 2.90 1xj3A1 PHE 168 HB3 0.03 -0.06 0.12 -0.04 3.06 3.11 1xj3A1 PHE 168 HD2 0.02 -0.04 -0.13 -0.04 7.28 7.08 1xj3A1 PHE 168 HE2 -0.01 0.14 -0.18 -0.04 7.38 7.29 1xj3A1 PHE 168 HZ 0.17 0.02 -0.14 -0.04 7.32 7.33 1xj3A1 SER 169 H -0.17 0.52 0.27 -0.55 8.46 8.53 1xj3A1 SER 169 HA 0.00 0.14 0.47 -0.75 4.49 4.35 1xj3A1 SER 169 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.10 1xj3A1 SER 169 HB3 -0.03 0.14 0.20 -0.04 3.93 4.19 1xj3A1 THR 170 H 0.01 0.21 0.23 -0.55 8.28 8.18 1xj3A1 THR 170 HA 0.05 0.11 0.47 -0.75 4.39 4.26 1xj3A1 THR 170 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 1xj3A1 THR 170 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1xj3A1 ALA 171 H -0.01 0.11 -0.08 -0.55 8.40 7.87 1xj3A1 ALA 171 HA -0.00 0.11 0.39 -0.75 4.34 4.08 1xj3A1 ALA 171 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 1xj3A1 ALA 172 H -0.13 0.07 -0.36 -0.55 8.40 7.43 1xj3A1 ALA 172 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1xj3A1 ALA 172 HB3 -0.77 0.04 0.06 -0.04 1.41 0.70 1xj3A1 GLU 173 H -0.02 0.36 -0.26 -0.55 8.60 8.13 1xj3A1 GLU 173 HA 0.50 0.27 0.38 -0.75 4.29 4.70 1xj3A1 GLU 173 HB2 0.11 0.19 0.20 -0.04 2.09 2.55 1xj3A1 GLU 173 HB3 0.18 -0.04 -0.03 -0.04 1.99 2.05 1xj3A1 GLU 173 HG2 0.46 0.06 0.06 -0.04 2.34 2.87 1xj3A1 GLU 173 HG3 0.23 0.19 -0.02 -0.04 2.34 2.70 1xj3A1 ARG 174 H 0.04 0.34 -0.19 -0.55 8.46 8.10 1xj3A1 ARG 174 HA 0.02 0.06 0.43 -0.75 4.34 4.09 1xj3A1 ARG 174 HB2 -0.01 0.09 0.15 -0.04 1.90 2.09 1xj3A1 ARG 174 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.74 1xj3A1 ARG 174 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1xj3A1 ARG 174 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1xj3A1 ARG 174 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1xj3A1 ARG 174 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1xj3A1 LEU 175 H -0.01 0.38 -0.14 -0.55 8.37 8.05 1xj3A1 LEU 175 HA -0.23 0.05 0.45 -0.75 4.35 3.86 1xj3A1 LEU 175 HB2 -0.14 0.00 0.10 -0.04 1.64 1.56 1xj3A1 LEU 175 HB3 -0.21 0.01 0.12 -0.04 1.64 1.52 1xj3A1 LEU 175 HG -0.78 0.05 -0.16 -0.04 1.64 0.70 1xj3A1 LEU 175 HD13 -0.37 -0.01 0.03 -0.04 0.93 0.53 1xj3A1 LEU 175 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.63 1xj3A1 PHE 176 H 0.30 0.66 0.02 -0.55 8.34 8.77 1xj3A1 PHE 176 HA 0.17 0.17 0.82 -0.75 4.62 5.03 1xj3A1 PHE 176 HB2 0.55 0.06 0.09 -0.04 3.15 3.81 1xj3A1 PHE 176 HB3 0.57 0.00 0.11 -0.04 3.06 3.70 1xj3A1 PHE 176 HD2 0.26 0.17 0.03 -0.04 7.28 7.70 1xj3A1 PHE 176 HE2 0.14 -0.02 -0.03 -0.04 7.38 7.43 1xj3A1 PHE 176 HZ 0.16 -0.03 -0.10 -0.04 7.32 7.31 1xj3A1 GLY 177 H 0.19 0.51 -0.18 -0.55 8.43 8.41 1xj3A1 GLY 177 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 1xj3A1 GLY 177 HA3 -0.12 -0.01 0.65 -0.51 4.01 4.02 1xj3A1 TRP 178 H 0.46 0.07 -0.38 -0.55 7.97 7.57 1xj3A1 TRP 178 HA 0.04 0.11 0.67 -0.75 4.62 4.69 1xj3A1 TRP 178 HB2 -0.10 -0.04 -0.05 -0.04 3.23 3.00 1xj3A1 TRP 178 HB3 -0.14 -0.01 -0.03 -0.04 3.23 3.01 1xj3A1 TRP 178 HD1 0.18 -0.06 -0.08 -0.04 7.22 7.21 1xj3A1 TRP 178 HE1 0.08 0.17 -0.09 -0.04 10.20 10.32 1xj3A1 TRP 178 HE3 -0.04 -0.09 -0.03 -0.04 7.59 7.39 1xj3A1 TRP 178 HZ2 0.01 0.09 0.00 -0.04 7.44 7.51 1xj3A1 TRP 178 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.03 1xj3A1 TRP 178 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 1xj3A1 SER 179 H 0.23 0.12 0.17 -0.55 8.46 8.43 1xj3A1 SER 179 HA 0.20 0.17 0.59 -0.75 4.49 4.70 1xj3A1 SER 179 HB2 0.10 0.01 0.14 -0.04 3.95 4.16 1xj3A1 SER 179 HB3 0.10 0.13 0.13 -0.04 3.93 4.24 1xj3A1 GLU 180 H 0.17 0.17 0.15 -0.55 8.60 8.54 1xj3A1 GLU 180 HA 0.19 0.09 0.34 -0.75 4.29 4.15 1xj3A1 GLU 180 HB2 0.18 0.06 0.15 -0.04 2.09 2.44 1xj3A1 GLU 180 HB3 0.10 -0.07 0.15 -0.04 1.99 2.14 1xj3A1 GLU 180 HG2 0.07 0.04 -0.22 -0.04 2.34 2.19 1xj3A1 GLU 180 HG3 0.14 -0.01 0.07 -0.04 2.34 2.50 1xj3A1 LEU 181 H 0.05 0.04 -0.13 -0.55 8.37 7.78 1xj3A1 LEU 181 HA 0.01 0.12 0.41 -0.75 4.35 4.14 1xj3A1 LEU 181 HB2 0.04 -0.10 0.07 -0.04 1.64 1.60 1xj3A1 LEU 181 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 1xj3A1 LEU 181 HG 0.02 0.07 0.02 -0.04 1.64 1.70 1xj3A1 LEU 181 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1xj3A1 LEU 181 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1xj3A1 GLU 182 H 0.04 -0.06 -0.32 -0.55 8.60 7.72 1xj3A1 GLU 182 HA 0.01 0.10 0.41 -0.75 4.29 4.05 1xj3A1 GLU 182 HB2 0.20 -0.01 0.13 -0.04 2.09 2.37 1xj3A1 GLU 182 HB3 0.26 0.06 -0.00 -0.04 1.99 2.26 1xj3A1 GLU 182 HG2 0.12 0.07 0.01 -0.04 2.34 2.50 1xj3A1 GLU 182 HG3 0.10 -0.13 0.04 -0.04 2.34 2.32 1xj3A1 ALA 183 H -0.19 0.51 -0.12 -0.55 8.40 8.06 1xj3A1 ALA 183 HA -0.57 0.02 0.28 -0.75 4.34 3.32 1xj3A1 ALA 183 HB3 -1.07 -0.04 -0.10 -0.04 1.41 0.16 1xj3A1 ILE 184 H -0.17 0.44 -0.19 -0.55 8.25 7.79 1xj3A1 ILE 184 HA -0.10 0.02 0.32 -0.75 4.18 3.67 1xj3A1 ILE 184 HB -0.04 0.04 0.07 -0.04 1.89 1.92 1xj3A1 ILE 184 HG12 0.01 -0.07 -0.29 -0.04 1.49 1.11 1xj3A1 ILE 184 HG13 -0.01 0.13 0.03 -0.04 1.21 1.32 1xj3A1 ILE 184 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 1xj3A1 ILE 184 HD13 0.03 -0.05 -0.02 -0.04 0.88 0.81 1xj3A1 GLY 185 H -0.06 0.46 0.30 -0.55 8.43 8.59 1xj3A1 GLY 185 HA2 -0.04 -0.09 0.34 -0.51 4.01 3.72 1xj3A1 GLY 185 HA3 -0.06 0.13 0.64 -0.51 4.01 4.22 1xj3A1 GLN 186 H -0.16 0.37 -0.01 -0.55 8.47 8.12 1xj3A1 GLN 186 HA -0.14 0.14 0.90 -0.75 4.36 4.51 1xj3A1 GLN 186 HB2 -0.34 0.20 0.10 -0.04 2.15 2.07 1xj3A1 GLN 186 HB3 -0.31 -0.07 0.09 -0.04 2.02 1.69 1xj3A1 GLN 186 HG2 -0.23 0.26 -0.20 -0.04 2.40 2.19 1xj3A1 GLN 186 HG3 -0.41 -0.07 -0.03 -0.04 2.39 1.83 1xj3A1 GLN 186 HE21 -0.09 -0.09 -0.01 -0.04 6.97 6.74 1xj3A1 GLN 186 HE22 -0.11 0.11 -0.19 -0.04 7.69 7.46 1xj3A1 ASN 187 H -0.14 0.13 0.15 -0.55 8.53 8.13 1xj3A1 ASN 187 HA -0.07 0.19 0.49 -0.75 4.76 4.62 1xj3A1 ASN 187 HB2 -0.07 0.07 0.11 -0.04 2.88 2.94 1xj3A1 ASN 187 HB3 -0.10 -0.04 0.06 -0.04 2.79 2.67 1xj3A1 ASN 187 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1xj3A1 ASN 187 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 1xj3A1 VAL 188 H -0.07 0.72 0.36 -0.55 8.24 8.70 1xj3A1 VAL 188 HA -0.18 0.10 0.42 -0.75 4.13 3.72 1xj3A1 VAL 188 HB -0.06 0.05 0.05 -0.04 2.12 2.11 1xj3A1 VAL 188 HG13 -0.17 0.00 -0.07 -0.04 0.97 0.69 1xj3A1 VAL 188 HG23 -0.15 -0.01 -0.05 -0.04 0.95 0.71 1xj3A1 ASN 189 H -0.13 0.07 -0.31 -0.55 8.53 7.62 1xj3A1 ASN 189 HA -0.23 0.05 0.26 -0.75 4.76 4.10 1xj3A1 ASN 189 HB2 -0.06 0.05 0.19 -0.04 2.88 3.02 1xj3A1 ASN 189 HB3 -0.06 -0.07 0.11 -0.04 2.79 2.73 1xj3A1 ASN 189 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.93 1xj3A1 ASN 189 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.68 1xj3A1 ILE 190 H -0.19 0.35 -0.77 -0.55 8.25 7.08 1xj3A1 ILE 190 HA -0.08 0.10 0.51 -0.75 4.18 3.96 1xj3A1 ILE 190 HB -0.33 -0.00 0.09 -0.04 1.89 1.60 1xj3A1 ILE 190 HG12 -0.36 0.30 0.01 -0.04 1.49 1.41 1xj3A1 ILE 190 HG13 -0.38 0.03 -0.38 -0.04 1.21 0.44 1xj3A1 ILE 190 HG23 -0.25 -0.00 0.01 -0.04 0.93 0.65 1xj3A1 ILE 190 HD13 -1.05 -0.03 -0.08 -0.04 0.88 -0.32 1xj3A1 LEU 191 H -0.15 0.48 -0.23 -0.55 8.37 7.93 1xj3A1 LEU 191 HA 0.12 0.32 0.83 -0.75 4.35 4.87 1xj3A1 LEU 191 HB2 -0.20 0.03 0.05 -0.04 1.64 1.47 1xj3A1 LEU 191 HB3 -0.34 -0.07 0.16 -0.04 1.64 1.35 1xj3A1 LEU 191 HG -0.30 0.01 -0.04 -0.04 1.64 1.27 1xj3A1 LEU 191 HD13 -0.48 -0.03 -0.03 -0.04 0.93 0.35 1xj3A1 LEU 191 HD23 -0.35 0.02 -0.09 -0.04 0.89 0.42 1xj3A1 MET 192 H -0.01 0.35 -0.31 -0.55 8.47 7.95 1xj3A1 MET 192 HA 0.04 0.14 0.84 -0.75 4.52 4.78 1xj3A1 MET 192 HB2 0.01 0.06 0.06 -0.04 2.15 2.24 1xj3A1 MET 192 HB3 -0.03 -0.01 -0.15 -0.04 2.03 1.80 1xj3A1 MET 192 HG2 -0.09 0.03 -0.00 -0.04 2.63 2.53 1xj3A1 MET 192 HG3 -0.02 -0.05 -0.20 -0.04 2.56 2.25 1xj3A1 MET 192 HE3 -0.58 0.00 -0.24 -0.04 2.10 1.25 1xj3A1 PRO 193 HA 0.04 0.17 0.69 -0.51 4.44 4.83 1xj3A1 PRO 193 HB2 0.03 0.09 0.09 -0.04 2.28 2.45 1xj3A1 PRO 193 HB3 0.04 0.07 -0.02 -0.04 2.02 2.07 1xj3A1 PRO 193 HG2 0.02 -0.00 -0.08 -0.04 2.03 1.93 1xj3A1 PRO 193 HG3 0.02 0.03 -0.07 -0.04 2.03 1.97 1xj3A1 PRO 193 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 1xj3A1 PRO 193 HD3 0.02 0.15 -0.15 -0.04 3.65 3.63 1xj3A1 GLU 194 H 0.02 0.18 0.16 -0.55 8.60 8.41 1xj3A1 GLU 194 HA 0.01 -0.14 0.46 -0.75 4.29 3.87 1xj3A1 GLU 194 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 1xj3A1 GLU 194 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1xj3A1 GLU 194 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1xj3A1 GLU 194 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1xj3A1 PRO 195 HA 0.01 -0.00 0.36 -0.51 4.44 4.30 1xj3A1 PRO 195 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 1xj3A1 PRO 195 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1xj3A1 PRO 195 HG2 0.05 0.03 0.00 -0.04 2.03 2.07 1xj3A1 PRO 195 HG3 0.03 0.07 0.05 -0.04 2.03 2.15 1xj3A1 PRO 195 HD2 0.03 0.15 0.40 -0.04 3.68 4.22 1xj3A1 PRO 195 HD3 0.02 0.11 0.09 -0.04 3.65 3.83 1xj3A1 ASP 196 H 0.06 0.31 -0.06 -0.55 8.40 8.16 1xj3A1 ASP 196 HA 0.14 0.04 0.35 -0.75 4.63 4.40 1xj3A1 ASP 196 HB2 0.09 0.22 0.10 -0.04 2.71 3.08 1xj3A1 ASP 196 HB3 0.21 -0.03 -0.06 -0.04 2.70 2.78 1xj3A1 ARG 197 H 0.02 0.53 -0.24 -0.55 8.46 8.22 1xj3A1 ARG 197 HA -0.01 0.03 0.31 -0.75 4.34 3.92 1xj3A1 ARG 197 HB2 0.00 0.19 -0.35 -0.04 1.90 1.70 1xj3A1 ARG 197 HB3 -0.00 -0.18 -0.15 -0.04 1.80 1.43 1xj3A1 ARG 197 HG2 -0.02 -0.09 -0.24 -0.04 1.67 1.28 1xj3A1 ARG 197 HG3 -0.03 0.08 -0.00 -0.04 1.67 1.68 1xj3A1 ARG 197 HD2 0.01 0.39 0.08 -0.04 3.22 3.66 1xj3A1 ARG 197 HD3 0.01 -0.14 -0.04 -0.04 3.22 3.01 1xj3A1 SER 198 H -0.03 0.12 -0.22 -0.55 8.46 7.78 1xj3A1 SER 198 HA -0.05 0.09 0.46 -0.75 4.49 4.23 1xj3A1 SER 198 HB2 -0.04 0.07 0.03 -0.04 3.95 3.97 1xj3A1 SER 198 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 1xj3A1 ARG 199 H -0.15 0.38 -0.39 -0.55 8.46 7.75 1xj3A1 ARG 199 HA -0.25 0.16 0.95 -0.75 4.34 4.44 1xj3A1 ARG 199 HB2 -0.38 0.09 0.05 -0.04 1.90 1.62 1xj3A1 ARG 199 HB3 -0.60 -0.07 0.07 -0.04 1.80 1.16 1xj3A1 ARG 199 HG2 -0.11 -0.01 -0.04 -0.04 1.67 1.47 1xj3A1 ARG 199 HG3 -0.10 -0.03 -0.17 -0.04 1.67 1.34 1xj3A1 ARG 199 HD2 0.01 0.03 -0.12 -0.04 3.22 3.09 1xj3A1 ARG 199 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.15 1xj3A1 HIS 200 H -0.14 0.49 -0.04 -0.55 8.41 8.16 1xj3A1 HIS 200 HA -0.41 0.02 0.31 -0.75 4.63 3.79 1xj3A1 HIS 200 HB2 -0.07 0.18 0.07 -0.04 3.26 3.40 1xj3A1 HIS 200 HB3 -0.08 -0.04 0.05 -0.04 3.20 3.10 1xj3A1 HIS 200 HD2 -0.02 -0.03 -0.17 -0.04 6.97 6.70 1xj3A1 HIS 200 HE1 0.02 0.01 -0.12 -0.04 7.75 7.62 1xj3A1 ASP 201 H -0.07 0.23 -0.20 -0.55 8.40 7.81 1xj3A1 ASP 201 HA -0.03 0.04 0.34 -0.75 4.63 4.23 1xj3A1 ASP 201 HB2 -0.07 0.05 0.04 -0.04 2.71 2.69 1xj3A1 ASP 201 HB3 -0.05 0.03 0.01 -0.04 2.70 2.65 1xj3A1 SER 202 H -0.19 0.24 -0.29 -0.55 8.46 7.68 1xj3A1 SER 202 HA -0.06 0.02 0.43 -0.75 4.49 4.13 1xj3A1 SER 202 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.92 1xj3A1 SER 202 HB3 -0.09 -0.00 0.10 -0.04 3.93 3.89 1xj3A1 TYR 203 H -0.24 0.41 -0.26 -0.55 8.29 7.65 1xj3A1 TYR 203 HA -0.14 0.03 0.41 -0.75 4.56 4.11 1xj3A1 TYR 203 HB2 -0.48 0.24 0.19 -0.04 3.06 2.96 1xj3A1 TYR 203 HB3 -0.30 -0.08 -0.03 -0.04 2.98 2.53 1xj3A1 TYR 203 HD2 -0.18 -0.03 -0.06 -0.04 7.15 6.84 1xj3A1 TYR 203 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 1xj3A1 ILE 204 H -0.11 0.47 -0.12 -0.55 8.25 7.95 1xj3A1 ILE 204 HA -0.12 0.01 0.44 -0.75 4.18 3.76 1xj3A1 ILE 204 HB -0.04 0.11 0.11 -0.04 1.89 2.03 1xj3A1 ILE 204 HG12 -0.23 -0.04 -0.06 -0.04 1.49 1.11 1xj3A1 ILE 204 HG13 -0.26 0.12 -0.00 -0.04 1.21 1.03 1xj3A1 ILE 204 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.69 1xj3A1 ILE 204 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 1xj3A1 SER 205 H -0.03 0.70 0.06 -0.55 8.46 8.64 1xj3A1 SER 205 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1xj3A1 SER 205 HB2 -0.02 0.01 0.15 -0.04 3.95 4.04 1xj3A1 SER 205 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1xj3A1 ARG 206 H -0.01 0.74 -0.21 -0.55 8.46 8.43 1xj3A1 ARG 206 HA -0.02 -0.03 0.39 -0.75 4.34 3.92 1xj3A1 ARG 206 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 1xj3A1 ARG 206 HB3 -0.01 0.13 0.18 -0.04 1.80 2.06 1xj3A1 ARG 206 HG2 -0.05 -0.06 -0.22 -0.04 1.67 1.29 1xj3A1 ARG 206 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.61 1xj3A1 ARG 206 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1xj3A1 ARG 206 HD3 -0.12 0.02 0.00 -0.04 3.22 3.09 1xj3A1 TYR 207 H 0.05 0.44 -0.27 -0.55 8.29 7.97 1xj3A1 TYR 207 HA -0.10 -0.05 0.46 -0.75 4.56 4.12 1xj3A1 TYR 207 HB2 -0.17 0.01 0.10 -0.04 3.06 2.95 1xj3A1 TYR 207 HB3 -0.15 0.13 0.14 -0.04 2.98 3.05 1xj3A1 TYR 207 HD2 -0.09 0.09 -0.32 -0.04 7.15 6.79 1xj3A1 TYR 207 HE2 0.16 0.06 -0.24 -0.04 6.85 6.79 1xj3A1 ARG 208 H 0.00 0.61 -0.09 -0.55 8.46 8.43 1xj3A1 ARG 208 HA -0.15 0.01 0.42 -0.75 4.34 3.86 1xj3A1 ARG 208 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 1xj3A1 ARG 208 HB3 0.01 -0.06 0.10 -0.04 1.80 1.82 1xj3A1 ARG 208 HG2 0.18 -0.09 0.01 -0.04 1.67 1.73 1xj3A1 ARG 208 HG3 0.08 0.29 -0.04 -0.04 1.67 1.96 1xj3A1 ARG 208 HD2 0.17 0.03 0.06 -0.04 3.22 3.44 1xj3A1 ARG 208 HD3 0.10 -0.01 0.01 -0.04 3.22 3.27 1xj3A1 THR 209 H -0.08 0.25 -0.42 -0.55 8.28 7.48 1xj3A1 THR 209 HA -0.06 0.17 0.90 -0.75 4.39 4.65 1xj3A1 THR 209 HB -0.03 -0.04 0.02 -0.04 4.32 4.23 1xj3A1 THR 209 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 1xj3A1 THR 210 H -0.08 0.51 0.21 -0.55 8.28 8.38 1xj3A1 THR 210 HA -0.05 0.07 0.49 -0.75 4.39 4.15 1xj3A1 THR 210 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 1xj3A1 THR 210 HG23 -0.02 -0.01 0.09 -0.04 1.22 1.24 1xj3A1 SER 211 H -0.26 0.34 -0.06 -0.55 8.46 7.93 1xj3A1 SER 211 HA -0.72 0.13 0.29 -0.75 4.49 3.43 1xj3A1 SER 211 HB2 -0.09 0.22 0.11 -0.04 3.95 4.15 1xj3A1 SER 211 HB3 -0.13 -0.11 0.17 -0.04 3.93 3.82 1xj3A1 ASP 212 H -0.00 0.04 -0.28 -0.55 8.40 7.60 1xj3A1 ASP 212 HA 0.11 0.23 0.81 -0.75 4.63 5.02 1xj3A1 ASP 212 HB2 0.04 -0.09 0.07 -0.04 2.71 2.69 1xj3A1 ASP 212 HB3 0.12 0.04 -0.03 -0.04 2.70 2.80 1xj3A1 PRO 213 HA -0.09 -0.08 0.51 -0.51 4.44 4.28 1xj3A1 PRO 213 HB2 -0.01 0.11 0.00 -0.04 2.28 2.34 1xj3A1 PRO 213 HB3 0.00 -0.02 0.06 -0.04 2.02 2.01 1xj3A1 PRO 213 HG2 0.09 0.04 0.06 -0.04 2.03 2.19 1xj3A1 PRO 213 HG3 0.11 0.05 0.04 -0.04 2.03 2.19 1xj3A1 PRO 213 HD2 0.14 0.10 0.25 -0.04 3.68 4.13 1xj3A1 PRO 213 HD3 0.28 0.29 0.08 -0.04 3.65 4.26 1xj3A1 HIS 214 H -0.06 -0.11 0.23 -0.55 8.41 7.93 1xj3A1 HIS 214 HA -0.05 0.28 0.86 -0.75 4.63 4.97 1xj3A1 HIS 214 HB2 -0.15 -0.07 0.07 -0.04 3.26 3.07 1xj3A1 HIS 214 HB3 -0.12 0.01 0.02 -0.04 3.20 3.06 1xj3A1 HIS 214 HD2 -0.01 0.24 -0.61 -0.04 6.97 6.54 1xj3A1 HIS 214 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.61 1xj3A1 ILE 215 H -0.08 -0.24 0.19 -0.55 8.25 7.56 1xj3A1 ILE 215 HA -0.04 0.35 0.86 -0.75 4.18 4.60 1xj3A1 ILE 215 HB -0.11 -0.05 0.01 -0.04 1.89 1.70 1xj3A1 ILE 215 HG12 -0.07 0.15 -0.16 -0.04 1.49 1.37 1xj3A1 ILE 215 HG13 -0.08 -0.06 -0.36 -0.04 1.21 0.67 1xj3A1 ILE 215 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 1xj3A1 ILE 215 HD13 -0.08 0.00 -0.13 -0.04 0.88 0.63 1xj3A1 ILE 216 H -0.15 -0.09 0.14 -0.55 8.25 7.60 1xj3A1 ILE 216 HA -0.02 0.08 0.50 -0.75 4.18 3.99 1xj3A1 ILE 216 HB -0.17 -0.01 0.12 -0.04 1.89 1.79 1xj3A1 ILE 216 HG12 -0.09 0.02 -0.09 -0.04 1.49 1.29 1xj3A1 ILE 216 HG13 -0.32 -0.14 0.07 -0.04 1.21 0.77 1xj3A1 ILE 216 HG23 0.04 0.06 -0.10 -0.04 0.93 0.89 1xj3A1 ILE 216 HD13 -0.52 0.02 -0.08 -0.04 0.88 0.26 1xj3A1 GLY 217 H 0.04 0.21 0.30 -0.55 8.43 8.43 1xj3A1 GLY 217 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 1xj3A1 GLY 217 HA3 0.04 0.10 0.46 -0.51 4.01 4.10 1xj3A1 ILE 218 H 0.01 0.32 -0.59 -0.55 8.25 7.44 1xj3A1 ILE 218 HA 0.02 0.17 0.94 -0.75 4.18 4.56 1xj3A1 ILE 218 HB -0.01 -0.05 -0.07 -0.04 1.89 1.72 1xj3A1 ILE 218 HG12 0.01 0.11 -0.53 -0.04 1.49 1.04 1xj3A1 ILE 218 HG13 0.00 0.03 -0.31 -0.04 1.21 0.89 1xj3A1 ILE 218 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.87 1xj3A1 ILE 218 HD13 0.01 0.03 -0.19 -0.04 0.88 0.69 1xj3A1 GLY 219 H -0.00 0.52 0.28 -0.55 8.43 8.68 1xj3A1 GLY 219 HA2 -0.06 0.15 0.61 -0.51 4.01 4.20 1xj3A1 GLY 219 HA3 0.09 0.09 0.71 -0.51 4.01 4.40 1xj3A1 ARG 220 H -0.38 0.42 0.38 -0.55 8.46 8.33 1xj3A1 ARG 220 HA -0.04 0.12 0.51 -0.75 4.34 4.17 1xj3A1 ARG 220 HB2 -0.06 0.18 -0.12 -0.04 1.90 1.86 1xj3A1 ARG 220 HB3 -0.09 -0.10 -0.09 -0.04 1.80 1.48 1xj3A1 ARG 220 HG2 -0.05 0.13 -0.13 -0.04 1.67 1.57 1xj3A1 ARG 220 HG3 -0.04 0.00 0.14 -0.04 1.67 1.73 1xj3A1 ARG 220 HD2 -0.06 -0.08 -0.10 -0.04 3.22 2.93 1xj3A1 ARG 220 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1xj3A1 ILE 221 H -0.02 0.23 0.19 -0.55 8.25 8.09 1xj3A1 ILE 221 HA -0.03 0.24 1.03 -0.75 4.18 4.66 1xj3A1 ILE 221 HB 0.01 -0.00 0.18 -0.04 1.89 2.04 1xj3A1 ILE 221 HG12 0.14 -0.00 -0.06 -0.04 1.49 1.53 1xj3A1 ILE 221 HG13 0.13 -0.04 -0.08 -0.04 1.21 1.18 1xj3A1 ILE 221 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1xj3A1 ILE 221 HD13 0.04 0.00 -0.03 -0.04 0.88 0.86 1xj3A1 VAL 222 H -0.05 0.56 0.34 -0.55 8.24 8.54 1xj3A1 VAL 222 HA -0.03 0.19 0.87 -0.75 4.13 4.40 1xj3A1 VAL 222 HB -0.03 -0.04 0.10 -0.04 2.12 2.12 1xj3A1 VAL 222 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 1xj3A1 VAL 222 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 1xj3A1 THR 223 H -0.04 0.15 0.15 -0.55 8.28 8.00 1xj3A1 THR 223 HA -0.15 0.22 0.89 -0.75 4.39 4.59 1xj3A1 THR 223 HB -0.03 -0.03 0.12 -0.04 4.32 4.34 1xj3A1 THR 223 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.01 1xj3A1 GLY 224 H -0.63 0.87 0.42 -0.55 8.43 8.55 1xj3A1 GLY 224 HA2 -0.10 0.22 0.92 -0.51 4.01 4.54 1xj3A1 GLY 224 HA3 -0.68 -0.02 0.30 -0.51 4.01 3.09 1xj3A1 LYS 225 H 0.21 0.84 0.19 -0.55 8.42 9.11 1xj3A1 LYS 225 HA 0.18 0.14 0.87 -0.75 4.32 4.76 1xj3A1 LYS 225 HB2 0.09 -0.12 -0.37 -0.04 1.87 1.42 1xj3A1 LYS 225 HB3 0.16 0.01 -0.45 -0.04 1.79 1.47 1xj3A1 LYS 225 HG2 0.18 0.22 -0.30 -0.04 1.46 1.52 1xj3A1 LYS 225 HG3 0.12 0.01 -0.24 -0.04 1.46 1.30 1xj3A1 LYS 225 HD2 0.08 -0.16 -0.30 -0.04 1.69 1.26 1xj3A1 LYS 225 HD3 0.11 0.11 -0.25 -0.04 1.68 1.61 1xj3A1 LYS 225 HE2 0.11 0.04 -0.05 -0.04 2.99 3.04 1xj3A1 LYS 225 HE3 0.08 0.05 -0.04 -0.04 2.99 3.04 1xj3A1 ARG 226 H 0.27 0.76 0.14 -0.55 8.46 9.08 1xj3A1 ARG 226 HA 0.41 0.16 0.69 -0.75 4.34 4.85 1xj3A1 ARG 226 HB2 0.09 -0.14 0.05 -0.04 1.90 1.87 1xj3A1 ARG 226 HB3 0.04 -0.07 0.14 -0.04 1.80 1.87 1xj3A1 ARG 226 HG2 -0.05 0.16 0.04 -0.04 1.67 1.78 1xj3A1 ARG 226 HG3 0.30 0.04 -0.06 -0.04 1.67 1.91 1xj3A1 ARG 226 HD2 -0.01 -0.10 -0.05 -0.04 3.22 3.02 1xj3A1 ARG 226 HD3 -0.13 0.03 -0.01 -0.04 3.22 3.07 1xj3A1 ARG 227 H -0.04 0.52 0.28 -0.55 8.46 8.66 1xj3A1 ARG 227 HA -0.14 0.13 0.42 -0.75 4.34 3.98 1xj3A1 ARG 227 HB2 -1.10 0.09 0.13 -0.04 1.90 0.98 1xj3A1 ARG 227 HB3 -0.44 -0.06 0.11 -0.04 1.80 1.37 1xj3A1 ARG 227 HG2 -0.61 -0.02 -0.12 -0.04 1.67 0.88 1xj3A1 ARG 227 HG3 -1.92 0.01 0.04 -0.04 1.67 -0.25 1xj3A1 ARG 227 HD2 -1.31 -0.01 -0.21 -0.04 3.22 1.65 1xj3A1 ARG 227 HD3 -0.55 0.02 -0.05 -0.04 3.22 2.59 1xj3A1 ASP 228 H -0.08 0.09 -0.12 -0.55 8.40 7.74 1xj3A1 ASP 228 HA -0.07 0.17 0.53 -0.75 4.63 4.50 1xj3A1 ASP 228 HB2 -0.03 0.03 0.18 -0.04 2.71 2.84 1xj3A1 ASP 228 HB3 -0.07 0.01 0.08 -0.04 2.70 2.68 1xj3A1 GLY 229 H 0.05 0.45 -0.91 -0.55 8.43 7.46 1xj3A1 GLY 229 HA2 0.08 0.08 0.22 -0.51 4.01 3.88 1xj3A1 GLY 229 HA3 0.04 0.06 0.40 -0.51 4.01 4.00 1xj3A1 THR 230 H 0.05 -0.02 -0.55 -0.55 8.28 7.21 1xj3A1 THR 230 HA 0.06 0.10 0.56 -0.75 4.39 4.36 1xj3A1 THR 230 HB 0.06 0.08 0.00 -0.04 4.32 4.42 1xj3A1 THR 230 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1xj3A1 THR 231 H 0.09 0.12 0.22 -0.55 8.28 8.17 1xj3A1 THR 231 HA 0.18 0.31 1.06 -0.75 4.39 5.18 1xj3A1 THR 231 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1xj3A1 THR 231 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 1xj3A1 PHE 232 H -0.15 0.61 0.36 -0.55 8.34 8.60 1xj3A1 PHE 232 HA 0.02 0.13 0.71 -0.75 4.62 4.73 1xj3A1 PHE 232 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.15 1xj3A1 PHE 232 HB3 -0.01 0.08 -0.29 -0.04 3.06 2.80 1xj3A1 PHE 232 HD2 -0.02 0.10 -0.22 -0.04 7.28 7.10 1xj3A1 PHE 232 HE2 -0.11 -0.00 -0.26 -0.04 7.38 6.96 1xj3A1 PHE 232 HZ -0.82 -0.02 -0.18 -0.04 7.32 6.26 1xj3A1 PRO 233 HA -0.05 0.32 0.69 -0.51 4.44 4.89 1xj3A1 PRO 233 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 1xj3A1 PRO 233 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1xj3A1 PRO 233 HG2 0.14 -0.22 -0.19 -0.04 2.03 1.72 1xj3A1 PRO 233 HG3 0.09 0.09 -0.02 -0.04 2.03 2.15 1xj3A1 PRO 233 HD2 0.22 0.04 0.24 -0.04 3.68 4.15 1xj3A1 PRO 233 HD3 0.11 0.19 0.17 -0.04 3.65 4.08 1xj3A1 MET 234 H -0.03 0.61 0.42 -0.55 8.47 8.92 1xj3A1 MET 234 HA 0.13 0.10 0.89 -0.75 4.52 4.89 1xj3A1 MET 234 HB2 0.12 0.01 -0.07 -0.04 2.15 2.17 1xj3A1 MET 234 HB3 0.18 -0.02 -0.16 -0.04 2.03 1.99 1xj3A1 MET 234 HG2 -0.34 0.06 -0.14 -0.04 2.63 2.17 1xj3A1 MET 234 HG3 -0.07 -0.07 -0.14 -0.04 2.56 2.24 1xj3A1 MET 234 HE3 0.09 0.00 -0.23 -0.04 2.10 1.92 1xj3A1 HIS 235 H 0.16 0.58 0.38 -0.55 8.41 8.98 1xj3A1 HIS 235 HA 0.01 0.19 1.02 -0.75 4.63 5.09 1xj3A1 HIS 235 HB2 -0.01 -0.02 0.06 -0.04 3.26 3.25 1xj3A1 HIS 235 HB3 0.02 -0.05 0.15 -0.04 3.20 3.28 1xj3A1 HIS 235 HD2 -0.01 -0.03 -0.13 -0.04 6.97 6.75 1xj3A1 HIS 235 HE1 0.02 -0.01 -0.14 -0.04 7.75 7.57 1xj3A1 LEU 236 H -0.55 0.73 0.41 -0.55 8.37 8.41 1xj3A1 LEU 236 HA 0.00 0.32 1.11 -0.75 4.35 5.03 1xj3A1 LEU 236 HB2 -0.04 -0.01 -0.15 -0.04 1.64 1.41 1xj3A1 LEU 236 HB3 -0.12 0.00 0.10 -0.04 1.64 1.59 1xj3A1 LEU 236 HG -0.01 -0.05 -0.36 -0.04 1.64 1.18 1xj3A1 LEU 236 HD13 0.05 0.02 -0.13 -0.04 0.93 0.82 1xj3A1 LEU 236 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.68 1xj3A1 SER 237 H 0.12 0.62 0.35 -0.55 8.46 9.01 1xj3A1 SER 237 HA 0.06 0.11 0.90 -0.75 4.49 4.82 1xj3A1 SER 237 HB2 0.30 -0.03 0.12 -0.04 3.95 4.30 1xj3A1 SER 237 HB3 0.18 0.01 0.02 -0.04 3.93 4.10 1xj3A1 ILE 238 H 0.07 0.17 0.15 -0.55 8.25 8.10 1xj3A1 ILE 238 HA 0.10 0.39 1.21 -0.75 4.18 5.13 1xj3A1 ILE 238 HB -0.01 -0.13 -0.02 -0.04 1.89 1.68 1xj3A1 ILE 238 HG12 0.02 0.07 -0.18 -0.04 1.49 1.36 1xj3A1 ILE 238 HG13 0.01 -0.08 -0.54 -0.04 1.21 0.55 1xj3A1 ILE 238 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 1xj3A1 ILE 238 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 1xj3A1 GLY 239 H 0.13 0.74 0.41 -0.55 8.43 9.17 1xj3A1 GLY 239 HA2 0.14 0.15 1.00 -0.51 4.01 4.79 1xj3A1 GLY 239 HA3 0.19 0.04 0.33 -0.51 4.01 4.06 1xj3A1 GLU 240 H 0.12 0.19 0.20 -0.55 8.60 8.56 1xj3A1 GLU 240 HA -0.01 0.24 1.08 -0.75 4.29 4.84 1xj3A1 GLU 240 HB2 0.31 -0.04 0.02 -0.04 2.09 2.35 1xj3A1 GLU 240 HB3 0.13 -0.01 0.15 -0.04 1.99 2.22 1xj3A1 GLU 240 HG2 0.01 -0.02 -0.23 -0.04 2.34 2.06 1xj3A1 GLU 240 HG3 -0.21 0.07 0.06 -0.04 2.34 2.21 1xj3A1 MET 241 H -0.19 0.80 0.44 -0.55 8.47 8.98 1xj3A1 MET 241 HA -0.01 0.16 0.79 -0.75 4.52 4.70 1xj3A1 MET 241 HB2 -0.01 -0.03 -0.11 -0.04 2.15 1.95 1xj3A1 MET 241 HB3 -0.01 0.00 0.07 -0.04 2.03 2.06 1xj3A1 MET 241 HG2 0.03 0.07 -0.16 -0.04 2.63 2.53 1xj3A1 MET 241 HG3 0.03 -0.14 -0.90 -0.04 2.56 1.51 1xj3A1 MET 241 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 1xj3A1 GLN 242 H -0.00 0.25 0.20 -0.55 8.47 8.37 1xj3A1 GLN 242 HA 0.08 0.31 1.01 -0.75 4.36 5.00 1xj3A1 GLN 242 HB2 0.02 0.01 -0.14 -0.04 2.15 1.99 1xj3A1 GLN 242 HB3 -0.01 0.03 -0.20 -0.04 2.02 1.80 1xj3A1 GLN 242 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.36 1xj3A1 GLN 242 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.26 1xj3A1 GLN 242 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1xj3A1 GLN 242 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1xj3A1 SER 243 H 0.18 0.85 0.26 -0.55 8.46 9.20 1xj3A1 SER 243 HA -0.03 0.08 0.65 -0.75 4.49 4.44 1xj3A1 SER 243 HB2 -0.21 0.05 -0.16 -0.04 3.95 3.58 1xj3A1 SER 243 HB3 -0.41 0.02 -0.04 -0.04 3.93 3.46 1xj3A1 GLY 244 H -0.01 0.18 0.13 -0.55 8.43 8.19 1xj3A1 GLY 244 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1xj3A1 GLY 244 HA3 0.03 0.10 0.42 -0.51 4.01 4.05 1xj3A1 GLY 245 H 0.02 0.02 -0.28 -0.55 8.43 7.64 1xj3A1 GLY 245 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1xj3A1 GLY 245 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1xj3A1 GLU 246 H 0.08 0.42 -0.56 -0.55 8.60 7.99 1xj3A1 GLU 246 HA -0.04 0.23 0.95 -0.75 4.29 4.67 1xj3A1 GLU 246 HB2 0.10 0.02 0.04 -0.04 2.09 2.20 1xj3A1 GLU 246 HB3 -0.16 -0.03 0.09 -0.04 1.99 1.84 1xj3A1 GLU 246 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.20 1xj3A1 GLU 246 HG3 0.02 0.24 -0.19 -0.04 2.34 2.38 1xj3A1 PRO 247 HA -0.12 0.21 0.80 -0.51 4.44 4.83 1xj3A1 PRO 247 HB2 -0.31 0.03 0.02 -0.04 2.28 1.98 1xj3A1 PRO 247 HB3 -0.10 0.05 0.10 -0.04 2.02 2.02 1xj3A1 PRO 247 HG2 -0.16 -0.13 0.19 -0.04 2.03 1.89 1xj3A1 PRO 247 HG3 -0.04 0.10 0.12 -0.04 2.03 2.17 1xj3A1 PRO 247 HD2 -0.15 0.05 0.29 -0.04 3.68 3.83 1xj3A1 PRO 247 HD3 -0.07 0.21 0.21 -0.04 3.65 3.96 1xj3A1 TYR 248 H -0.19 0.95 0.47 -0.55 8.29 8.97 1xj3A1 TYR 248 HA -0.18 0.18 0.93 -0.75 4.56 4.73 1xj3A1 TYR 248 HB2 -0.13 -0.07 -0.13 -0.04 3.06 2.69 1xj3A1 TYR 248 HB3 -0.09 -0.01 -0.05 -0.04 2.98 2.79 1xj3A1 TYR 248 HD2 -0.07 0.01 -0.25 -0.04 7.15 6.80 1xj3A1 TYR 248 HE2 -0.04 0.09 -0.08 -0.04 6.85 6.78 1xj3A1 PHE 249 H 0.12 0.71 0.35 -0.55 8.34 8.97 1xj3A1 PHE 249 HA 0.05 0.33 1.16 -0.75 4.62 5.40 1xj3A1 PHE 249 HB2 0.02 -0.05 0.05 -0.04 3.15 3.13 1xj3A1 PHE 249 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 1xj3A1 PHE 249 HD2 0.00 0.05 -0.19 -0.04 7.28 7.11 1xj3A1 PHE 249 HE2 0.10 -0.00 -0.11 -0.04 7.38 7.32 1xj3A1 PHE 249 HZ 0.20 0.05 -0.10 -0.04 7.32 7.44 1xj3A1 THR 250 H 0.11 0.67 0.38 -0.55 8.28 8.88 1xj3A1 THR 250 HA -0.06 0.30 1.23 -0.75 4.39 5.10 1xj3A1 THR 250 HB -0.06 -0.05 0.11 -0.04 4.32 4.27 1xj3A1 THR 250 HG23 -0.54 0.00 -0.14 -0.04 1.22 0.49 1xj3A1 GLY 251 H -0.17 0.77 0.42 -0.55 8.43 8.90 1xj3A1 GLY 251 HA2 -0.05 0.32 1.19 -0.51 4.01 4.96 1xj3A1 GLY 251 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.76 1xj3A1 PHE 252 H 0.17 0.65 0.36 -0.55 8.34 8.96 1xj3A1 PHE 252 HA 0.06 0.28 1.02 -0.75 4.62 5.22 1xj3A1 PHE 252 HB2 0.07 -0.08 0.13 -0.04 3.15 3.24 1xj3A1 PHE 252 HB3 0.06 0.10 -0.00 -0.04 3.06 3.17 1xj3A1 PHE 252 HD2 0.04 0.06 -0.09 -0.04 7.28 7.25 1xj3A1 PHE 252 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 1xj3A1 PHE 252 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.20 1xj3A1 VAL 253 H 0.18 0.73 0.24 -0.55 8.24 8.84 1xj3A1 VAL 253 HA 0.16 0.38 1.10 -0.75 4.13 5.02 1xj3A1 VAL 253 HB 0.19 -0.13 0.05 -0.04 2.12 2.20 1xj3A1 VAL 253 HG13 0.19 -0.02 -0.26 -0.04 0.97 0.85 1xj3A1 VAL 253 HG23 0.22 0.01 -0.26 -0.04 0.95 0.87 1xj3A1 ARG 254 H 0.16 0.54 0.30 -0.55 8.46 8.92 1xj3A1 ARG 254 HA 0.10 0.21 0.93 -0.75 4.34 4.83 1xj3A1 ARG 254 HB2 0.10 0.10 -0.03 -0.04 1.90 2.03 1xj3A1 ARG 254 HB3 0.16 -0.08 0.18 -0.04 1.80 2.02 1xj3A1 ARG 254 HG2 0.00 -0.03 -0.06 -0.04 1.67 1.54 1xj3A1 ARG 254 HG3 0.08 0.03 -0.43 -0.04 1.67 1.31 1xj3A1 ARG 254 HD2 0.08 0.00 0.01 -0.04 3.22 3.27 1xj3A1 ARG 254 HD3 0.06 0.06 0.10 -0.04 3.22 3.40 1xj3A1 ASP 255 H 0.08 0.19 0.16 -0.55 8.40 8.28 1xj3A1 ASP 255 HA 0.22 0.16 0.64 -0.75 4.63 4.90 1xj3A1 ASP 255 HB2 -0.03 0.04 0.13 -0.04 2.71 2.82 1xj3A1 ASP 255 HB3 0.02 0.01 0.21 -0.04 2.70 2.90 1xj3A1 LEU 256 H 0.20 0.68 0.31 -0.55 8.37 9.02 1xj3A1 LEU 256 HA 0.32 0.17 0.89 -0.75 4.35 4.98 1xj3A1 LEU 256 HB2 0.10 0.06 -0.13 -0.04 1.64 1.63 1xj3A1 LEU 256 HB3 0.08 -0.06 0.12 -0.04 1.64 1.73 1xj3A1 LEU 256 HG 0.09 0.07 -0.17 -0.04 1.64 1.58 1xj3A1 LEU 256 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 1xj3A1 LEU 256 HD23 -0.18 0.03 -0.12 -0.04 0.89 0.58 1xj3A1 THR 257 H 0.13 0.14 -0.07 -0.55 8.28 7.93 1xj3A1 THR 257 HA 0.10 0.11 0.43 -0.75 4.39 4.28 1xj3A1 THR 257 HB -0.00 -0.04 0.10 -0.04 4.32 4.34 1xj3A1 THR 257 HG23 0.00 0.02 -0.09 -0.04 1.22 1.12 1xj3A1 GLU 258 H 0.02 0.13 -0.16 -0.55 8.60 8.05 1xj3A1 GLU 258 HA -0.04 0.09 0.40 -0.75 4.29 3.98 1xj3A1 GLU 258 HB2 -0.07 0.03 0.08 -0.04 2.09 2.09 1xj3A1 GLU 258 HB3 -0.21 -0.00 0.05 -0.04 1.99 1.79 1xj3A1 GLU 258 HG2 -0.19 0.04 -0.06 -0.04 2.34 2.09 1xj3A1 GLU 258 HG3 -0.11 -0.03 -0.03 -0.04 2.34 2.12 1xj3A1 HIS 259 H 0.01 0.09 -0.23 -0.55 8.41 7.73 1xj3A1 HIS 259 HA 0.01 0.04 0.39 -0.75 4.63 4.31 1xj3A1 HIS 259 HB2 0.03 0.14 0.14 -0.04 3.26 3.53 1xj3A1 HIS 259 HB3 0.02 0.02 0.02 -0.04 3.20 3.22 1xj3A1 HIS 259 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 1xj3A1 HIS 259 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 1xj3A1 GLN 260 H 0.13 0.57 -0.12 -0.55 8.47 8.51 1xj3A1 GLN 260 HA 0.06 0.03 0.44 -0.75 4.36 4.14 1xj3A1 GLN 260 HB2 0.08 -0.01 0.10 -0.04 2.15 2.28 1xj3A1 GLN 260 HB3 0.07 0.10 0.15 -0.04 2.02 2.29 1xj3A1 GLN 260 HG2 0.04 -0.01 -0.13 -0.04 2.40 2.26 1xj3A1 GLN 260 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 1xj3A1 GLN 260 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 1xj3A1 GLN 260 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1xj3A1 GLN 261 H 0.03 0.52 -0.08 -0.55 8.47 8.40 1xj3A1 GLN 261 HA 0.02 0.03 0.47 -0.75 4.36 4.12 1xj3A1 GLN 261 HB2 -0.01 0.06 0.21 -0.04 2.15 2.37 1xj3A1 GLN 261 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 1xj3A1 GLN 261 HG2 0.01 -0.03 0.05 -0.04 2.40 2.40 1xj3A1 GLN 261 HG3 0.02 0.25 0.11 -0.04 2.39 2.72 1xj3A1 GLN 261 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1xj3A1 GLN 261 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1xj3A1 THR 262 H -0.00 0.66 -0.01 -0.55 8.28 8.38 1xj3A1 THR 262 HA -0.01 0.00 0.43 -0.75 4.39 4.07 1xj3A1 THR 262 HB -0.01 0.10 0.15 -0.04 4.32 4.52 1xj3A1 THR 262 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1xj3A1 GLN 263 H 0.03 0.54 -0.12 -0.55 8.47 8.37 1xj3A1 GLN 263 HA 0.02 0.01 0.44 -0.75 4.36 4.07 1xj3A1 GLN 263 HB2 0.04 -0.03 0.11 -0.04 2.15 2.22 1xj3A1 GLN 263 HB3 0.04 0.11 0.20 -0.04 2.02 2.33 1xj3A1 GLN 263 HG2 0.02 0.04 -0.30 -0.04 2.40 2.12 1xj3A1 GLN 263 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.29 1xj3A1 GLN 263 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1xj3A1 GLN 263 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1xj3A1 ALA 264 H 0.02 0.58 -0.11 -0.55 8.40 8.34 1xj3A1 ALA 264 HA 0.01 0.02 0.44 -0.75 4.34 4.07 1xj3A1 ALA 264 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 1xj3A1 ARG 265 H 0.01 0.60 -0.13 -0.55 8.46 8.38 1xj3A1 ARG 265 HA 0.00 0.00 0.42 -0.75 4.34 4.02 1xj3A1 ARG 265 HB2 0.00 0.04 0.14 -0.04 1.90 2.04 1xj3A1 ARG 265 HB3 0.00 0.09 0.20 -0.04 1.80 2.05 1xj3A1 ARG 265 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1xj3A1 ARG 265 HG3 -0.00 -0.01 -0.17 -0.04 1.67 1.45 1xj3A1 ARG 265 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 1xj3A1 ARG 265 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1xj3A1 LEU 266 H 0.01 0.67 -0.01 -0.55 8.37 8.49 1xj3A1 LEU 266 HA 0.00 -0.03 0.42 -0.75 4.35 3.99 1xj3A1 LEU 266 HB2 0.01 0.10 0.14 -0.04 1.64 1.84 1xj3A1 LEU 266 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1xj3A1 LEU 266 HG 0.00 0.08 0.08 -0.04 1.64 1.76 1xj3A1 LEU 266 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1xj3A1 LEU 266 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1xj3A1 GLN 267 H 0.01 0.34 -0.46 -0.55 8.47 7.81 1xj3A1 GLN 267 HA 0.01 0.03 0.48 -0.75 4.36 4.12 1xj3A1 GLN 267 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1xj3A1 GLN 267 HB3 0.01 0.13 0.17 -0.04 2.02 2.29 1xj3A1 GLN 267 HG2 0.01 0.01 -0.13 -0.04 2.40 2.25 1xj3A1 GLN 267 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 1xj3A1 GLN 267 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1xj3A1 GLN 267 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1xj3A1 GLU 268 H 0.01 0.39 -0.13 -0.55 8.60 8.32 1xj3A1 GLU 268 HA 0.00 -0.01 0.47 -0.75 4.29 4.01 1xj3A1 GLU 268 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1xj3A1 GLU 268 HB3 0.00 0.14 0.18 -0.04 1.99 2.27 1xj3A1 GLU 268 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.18 1xj3A1 GLU 268 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1xj3A1 LEU 269 H 0.00 0.24 -0.43 -0.55 8.37 7.64 1xj3A1 LEU 269 HA 0.00 0.16 0.66 -0.75 4.35 4.42 1xj3A1 LEU 269 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 1xj3A1 LEU 269 HB3 0.00 -0.06 0.05 -0.04 1.64 1.58 1xj3A1 LEU 269 HG 0.00 0.22 -0.05 -0.04 1.64 1.78 1xj3A1 LEU 269 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1xj3A1 LEU 269 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73