============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 16 0.900 -33.918 -8.946 21.369 -99.200 -91.000 PHE 17 1.000 -28.884 -1.928 19.919 -99.200 -91.000 TYR 20 0.840 -35.201 -3.774 16.089 -99.200 -91.000 TRP 25 1.040 -26.879 -1.302 7.306 -99.200 -91.000 TRP6 25 1.020 -26.143 0.873 7.843 -99.200 -91.000 TYR 44 0.840 -16.247 12.591 35.611 -99.200 -91.000 PHE 45 1.000 -20.971 2.501 36.420 -99.200 -91.000 TYR 48 0.840 -22.037 5.966 41.588 -99.200 -91.000 PHE 52 1.000 -20.489 7.602 45.597 -99.200 -91.000 HIS 54 0.900 -20.003 -5.138 44.261 -99.200 -91.000 TYR 82 0.840 -23.362 -2.987 21.968 -99.200 -91.000 PHE 87 1.000 -27.444 1.447 30.241 -99.200 -91.000 HIS 117 0.900 -19.512 10.120 40.681 -99.200 -91.000 HIS 125 0.900 -27.140 15.875 42.116 -99.200 -91.000 PHE 144 1.000 -24.801 -5.089 12.397 -99.200 -91.000 TYR 156 0.840 -12.065 10.934 21.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5bB1 ALA 169 HA -0.01 -0.02 0.15 -0.75 4.34 3.71 3i5bB1 ALA 169 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 3i5bB1 LEU 170 H -0.01 0.21 0.09 -0.55 8.37 8.12 3i5bB1 LEU 170 HA -0.02 0.14 0.97 -0.75 4.35 4.69 3i5bB1 LEU 170 HB2 -0.01 0.05 0.09 -0.04 1.64 1.72 3i5bB1 LEU 170 HB3 -0.02 -0.13 -0.03 -0.04 1.64 1.42 3i5bB1 LEU 170 HG -0.01 -0.02 -0.17 -0.04 1.64 1.40 3i5bB1 LEU 170 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3i5bB1 LEU 170 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 3i5bB1 MET 171 H -0.03 0.13 0.12 -0.55 8.47 8.15 3i5bB1 MET 171 HA -0.02 0.15 0.46 -0.75 4.52 4.36 3i5bB1 MET 171 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 3i5bB1 MET 171 HB3 -0.05 -0.07 0.17 -0.04 2.03 2.03 3i5bB1 MET 171 HG2 -0.03 0.01 -0.01 -0.04 2.63 2.56 3i5bB1 MET 171 HG3 -0.04 -0.01 -0.20 -0.04 2.56 2.27 3i5bB1 MET 171 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 3i5bB1 ASN 172 H -0.09 0.03 0.10 -0.55 8.53 8.02 3i5bB1 ASN 172 HA -0.15 0.19 0.93 -0.75 4.76 4.97 3i5bB1 ASN 172 HB2 -0.27 0.04 0.05 -0.04 2.88 2.65 3i5bB1 ASN 172 HB3 -0.89 0.01 0.06 -0.04 2.79 1.92 3i5bB1 ASN 172 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.87 3i5bB1 ASN 172 HD22 -0.22 0.04 -0.01 -0.04 7.74 7.52 3i5bB1 SER 173 H -0.06 -0.03 -0.02 -0.55 8.46 7.81 3i5bB1 SER 173 HA -0.00 0.25 0.80 -0.75 4.49 4.78 3i5bB1 SER 173 HB2 0.00 0.18 -0.05 -0.04 3.95 4.03 3i5bB1 SER 173 HB3 -0.03 -0.03 -0.06 -0.04 3.93 3.77 3i5bB1 ASP 174 H 0.02 0.79 0.04 -0.55 8.40 8.70 3i5bB1 ASP 174 HA -0.00 0.09 0.74 -0.75 4.63 4.70 3i5bB1 ASP 174 HB2 -0.00 0.11 0.02 -0.04 2.71 2.79 3i5bB1 ASP 174 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3i5bB1 GLY 175 H -0.00 0.17 0.11 -0.55 8.43 8.16 3i5bB1 GLY 175 HA2 0.01 0.12 0.30 -0.51 4.01 3.92 3i5bB1 GLY 175 HA3 0.01 0.05 0.31 -0.51 4.01 3.86 3i5bB1 LEU 176 H 0.01 -0.00 -0.11 -0.55 8.37 7.72 3i5bB1 LEU 176 HA 0.03 0.12 0.30 -0.75 4.35 4.05 3i5bB1 LEU 176 HB2 0.03 -0.03 0.08 -0.04 1.64 1.68 3i5bB1 LEU 176 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 3i5bB1 LEU 176 HG 0.07 0.06 -0.28 -0.04 1.64 1.45 3i5bB1 LEU 176 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 3i5bB1 LEU 176 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.92 3i5bB1 THR 177 H 0.04 -0.06 -0.15 -0.55 8.28 7.56 3i5bB1 THR 177 HA 0.06 0.26 0.56 -0.75 4.39 4.52 3i5bB1 THR 177 HB 0.13 0.08 0.06 -0.04 4.32 4.55 3i5bB1 THR 177 HG23 0.18 -0.01 -0.17 -0.04 1.22 1.19 3i5bB1 GLY 178 H 0.03 0.33 -0.14 -0.55 8.43 8.11 3i5bB1 GLY 178 HA2 0.02 0.05 0.33 -0.51 4.01 3.89 3i5bB1 GLY 178 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 3i5bB1 LEU 179 H 0.07 -0.12 -0.46 -0.55 8.37 7.30 3i5bB1 LEU 179 HA 0.06 0.20 0.60 -0.75 4.35 4.45 3i5bB1 LEU 179 HB2 0.12 -0.16 -0.02 -0.04 1.64 1.53 3i5bB1 LEU 179 HB3 0.11 0.15 0.00 -0.04 1.64 1.86 3i5bB1 LEU 179 HG 0.10 -0.01 -0.14 -0.04 1.64 1.56 3i5bB1 LEU 179 HD13 0.22 -0.02 -0.15 -0.04 0.93 0.93 3i5bB1 LEU 179 HD23 0.04 0.05 -0.10 -0.04 0.89 0.84 3i5bB1 SER 180 H 0.11 0.49 0.34 -0.55 8.46 8.85 3i5bB1 SER 180 HA 0.10 0.16 0.67 -0.75 4.49 4.67 3i5bB1 SER 180 HB2 0.23 0.07 0.03 -0.04 3.95 4.23 3i5bB1 SER 180 HB3 0.31 -0.01 0.05 -0.04 3.93 4.24 3i5bB1 ASN 181 H 0.10 0.67 0.25 -0.55 8.53 9.00 3i5bB1 ASN 181 HA 0.02 0.23 0.81 -0.75 4.76 5.07 3i5bB1 ASN 181 HB2 -0.01 -0.12 0.10 -0.04 2.88 2.81 3i5bB1 ASN 181 HB3 0.01 0.15 -0.36 -0.04 2.79 2.54 3i5bB1 ASN 181 HD21 0.00 0.36 -0.29 -0.04 7.03 7.06 3i5bB1 ASN 181 HD22 -0.00 0.24 -0.34 -0.04 7.74 7.59 3i5bB1 ARG 182 H -0.06 0.23 0.14 -0.55 8.46 8.21 3i5bB1 ARG 182 HA -0.04 0.06 0.28 -0.75 4.34 3.88 3i5bB1 ARG 182 HB2 -0.57 0.18 0.19 -0.04 1.90 1.65 3i5bB1 ARG 182 HB3 -0.19 -0.01 0.21 -0.04 1.80 1.76 3i5bB1 ARG 182 HG2 -0.27 0.05 0.01 -0.04 1.67 1.41 3i5bB1 ARG 182 HG3 -0.12 -0.02 -0.33 -0.04 1.67 1.17 3i5bB1 ARG 182 HD2 -0.24 -0.11 0.01 -0.04 3.22 2.84 3i5bB1 ARG 182 HD3 -1.70 0.07 0.02 -0.04 3.22 1.57 3i5bB1 ARG 183 H 0.02 0.14 -0.08 -0.55 8.46 7.98 3i5bB1 ARG 183 HA 0.06 0.06 0.38 -0.75 4.34 4.09 3i5bB1 ARG 183 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 3i5bB1 ARG 183 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 3i5bB1 ARG 183 HG2 0.06 -0.03 -0.16 -0.04 1.67 1.50 3i5bB1 ARG 183 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 3i5bB1 ARG 183 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.19 3i5bB1 ARG 183 HD3 0.03 0.02 0.02 -0.04 3.22 3.24 3i5bB1 HIS 184 H 0.19 0.11 -0.19 -0.55 8.41 7.96 3i5bB1 HIS 184 HA 0.05 0.05 0.44 -0.75 4.63 4.41 3i5bB1 HIS 184 HB2 0.04 0.02 0.22 -0.04 3.26 3.51 3i5bB1 HIS 184 HB3 0.08 0.08 0.17 -0.04 3.20 3.49 3i5bB1 HIS 184 HD2 0.02 -0.01 0.05 -0.04 6.97 6.99 3i5bB1 HIS 184 HE1 -0.06 0.06 -0.01 -0.04 7.75 7.69 3i5bB1 PHE 185 H 0.30 0.53 -0.22 -0.55 8.34 8.40 3i5bB1 PHE 185 HA 0.02 0.05 0.36 -0.75 4.62 4.30 3i5bB1 PHE 185 HB2 0.13 0.05 -0.11 -0.04 3.15 3.18 3i5bB1 PHE 185 HB3 0.20 0.05 0.02 -0.04 3.06 3.28 3i5bB1 PHE 185 HD2 0.22 0.02 -0.28 -0.04 7.28 7.19 3i5bB1 PHE 185 HE2 0.07 0.03 -0.16 -0.04 7.38 7.29 3i5bB1 PHE 185 HZ 0.06 0.01 -0.27 -0.04 7.32 7.07 3i5bB1 ASP 186 H 0.30 0.70 -0.04 -0.55 8.40 8.82 3i5bB1 ASP 186 HA 0.20 -0.04 0.36 -0.75 4.63 4.39 3i5bB1 ASP 186 HB2 0.15 0.15 0.19 -0.04 2.71 3.16 3i5bB1 ASP 186 HB3 0.18 -0.05 -0.05 -0.04 2.70 2.74 3i5bB1 GLU 187 H 0.00 0.60 -0.15 -0.55 8.60 8.50 3i5bB1 GLU 187 HA -0.15 -0.02 0.42 -0.75 4.29 3.79 3i5bB1 GLU 187 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 3i5bB1 GLU 187 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 3i5bB1 GLU 187 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.25 3i5bB1 GLU 187 HG3 0.04 0.29 0.07 -0.04 2.34 2.70 3i5bB1 TYR 188 H -0.08 0.53 -0.13 -0.55 8.29 8.06 3i5bB1 TYR 188 HA -0.18 0.01 0.45 -0.75 4.56 4.09 3i5bB1 TYR 188 HB2 -0.33 0.06 0.13 -0.04 3.06 2.88 3i5bB1 TYR 188 HB3 -0.36 0.09 0.15 -0.04 2.98 2.82 3i5bB1 TYR 188 HD2 -0.21 -0.04 -0.04 -0.04 7.15 6.82 3i5bB1 TYR 188 HE2 -0.06 0.04 -0.01 -0.04 6.85 6.77 3i5bB1 LEU 189 H -0.30 0.72 -0.07 -0.55 8.37 8.17 3i5bB1 LEU 189 HA -0.31 0.02 0.41 -0.75 4.35 3.72 3i5bB1 LEU 189 HB2 -0.55 0.03 0.03 -0.04 1.64 1.11 3i5bB1 LEU 189 HB3 -0.22 0.09 0.10 -0.04 1.64 1.57 3i5bB1 LEU 189 HG 0.13 -0.07 -0.30 -0.04 1.64 1.36 3i5bB1 LEU 189 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 3i5bB1 LEU 189 HD23 0.27 -0.01 -0.13 -0.04 0.89 0.98 3i5bB1 GLU 190 H -0.59 0.67 -0.15 -0.55 8.60 7.99 3i5bB1 GLU 190 HA -0.62 -0.10 0.50 -0.75 4.29 3.33 3i5bB1 GLU 190 HB2 -1.92 -0.04 0.12 -0.04 2.09 0.22 3i5bB1 GLU 190 HB3 -0.53 0.18 0.19 -0.04 1.99 1.80 3i5bB1 GLU 190 HG2 -0.17 0.05 -0.17 -0.04 2.34 2.00 3i5bB1 GLU 190 HG3 -0.19 -0.13 0.09 -0.04 2.34 2.07 3i5bB1 MET 191 H -0.26 0.58 -0.09 -0.55 8.47 8.15 3i5bB1 MET 191 HA -0.09 0.00 0.55 -0.75 4.52 4.23 3i5bB1 MET 191 HB2 -0.22 0.14 0.19 -0.04 2.15 2.21 3i5bB1 MET 191 HB3 -0.12 -0.04 0.05 -0.04 2.03 1.88 3i5bB1 MET 191 HG2 -0.08 -0.07 0.05 -0.04 2.63 2.50 3i5bB1 MET 191 HG3 -0.12 0.23 0.12 -0.04 2.56 2.75 3i5bB1 MET 191 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 3i5bB1 GLU 192 H -0.35 0.63 -0.08 -0.55 8.60 8.26 3i5bB1 GLU 192 HA -0.20 0.03 0.52 -0.75 4.29 3.89 3i5bB1 GLU 192 HB2 -0.29 0.06 0.16 -0.04 2.09 1.98 3i5bB1 GLU 192 HB3 -0.18 -0.07 0.04 -0.04 1.99 1.74 3i5bB1 GLU 192 HG2 -1.17 0.15 0.06 -0.04 2.34 1.34 3i5bB1 GLU 192 HG3 -0.65 0.03 0.01 -0.04 2.34 1.68 3i5bB1 TRP 193 H 0.09 0.62 -0.13 -0.55 7.97 8.01 3i5bB1 TRP 193 HA -0.04 0.02 0.46 -0.75 4.62 4.30 3i5bB1 TRP 193 HB2 0.03 0.04 0.16 -0.04 3.23 3.42 3i5bB1 TRP 193 HB3 -0.03 0.17 0.23 -0.04 3.23 3.56 3i5bB1 TRP 193 HD1 0.05 0.06 -0.14 -0.04 7.22 7.15 3i5bB1 TRP 193 HE1 0.04 0.17 -0.17 -0.04 10.20 10.20 3i5bB1 TRP 193 HE3 0.04 0.06 -0.00 -0.04 7.59 7.64 3i5bB1 TRP 193 HZ2 0.01 -0.04 -0.18 -0.04 7.44 7.19 3i5bB1 TRP 193 HZ3 0.02 0.02 -0.07 -0.04 7.13 7.06 3i5bB1 TRP 193 HH2 0.01 0.00 -0.15 -0.04 7.19 7.01 3i5bB1 ARG 194 H 0.11 0.53 -0.11 -0.55 8.46 8.43 3i5bB1 ARG 194 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 3i5bB1 ARG 194 HB2 0.07 0.06 0.18 -0.04 1.90 2.17 3i5bB1 ARG 194 HB3 -0.01 0.11 0.16 -0.04 1.80 2.01 3i5bB1 ARG 194 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3i5bB1 ARG 194 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 3i5bB1 ARG 194 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3i5bB1 ARG 194 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3i5bB1 ARG 195 H -0.08 0.60 -0.09 -0.55 8.46 8.34 3i5bB1 ARG 195 HA -0.07 0.01 0.44 -0.75 4.34 3.95 3i5bB1 ARG 195 HB2 -0.08 0.03 0.14 -0.04 1.90 1.94 3i5bB1 ARG 195 HB3 -0.11 0.09 0.21 -0.04 1.80 1.95 3i5bB1 ARG 195 HG2 -0.08 -0.03 -0.24 -0.04 1.67 1.29 3i5bB1 ARG 195 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.57 3i5bB1 ARG 195 HD2 -0.08 -0.00 -0.02 -0.04 3.22 3.08 3i5bB1 ARG 195 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.09 3i5bB1 SER 196 H -0.17 0.72 -0.13 -0.55 8.46 8.34 3i5bB1 SER 196 HA -0.15 -0.08 0.41 -0.75 4.49 3.92 3i5bB1 SER 196 HB2 -0.34 0.07 0.19 -0.04 3.95 3.83 3i5bB1 SER 196 HB3 -0.29 0.12 0.04 -0.04 3.93 3.76 3i5bB1 LEU 197 H -0.34 0.54 -0.19 -0.55 8.37 7.84 3i5bB1 LEU 197 HA -0.31 0.06 0.47 -0.75 4.35 3.81 3i5bB1 LEU 197 HB2 -0.43 -0.08 0.10 -0.04 1.64 1.19 3i5bB1 LEU 197 HB3 -0.18 0.18 0.23 -0.04 1.64 1.83 3i5bB1 LEU 197 HG -0.08 0.05 -0.25 -0.04 1.64 1.31 3i5bB1 LEU 197 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 3i5bB1 LEU 197 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.83 3i5bB1 ARG 198 H -0.12 0.45 -0.13 -0.55 8.46 8.11 3i5bB1 ARG 198 HA -0.06 0.04 0.33 -0.75 4.34 3.89 3i5bB1 ARG 198 HB2 -0.06 0.08 0.14 -0.04 1.90 2.02 3i5bB1 ARG 198 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 3i5bB1 ARG 198 HG2 -0.04 -0.07 0.01 -0.04 1.67 1.54 3i5bB1 ARG 198 HG3 -0.06 0.32 0.13 -0.04 1.67 2.02 3i5bB1 ARG 198 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 3i5bB1 ARG 198 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 3i5bB1 GLU 199 H -0.10 0.45 -0.07 -0.55 8.60 8.33 3i5bB1 GLU 199 HA -0.05 0.08 0.53 -0.75 4.29 4.10 3i5bB1 GLU 199 HB2 -0.08 -0.04 0.04 -0.04 2.09 1.97 3i5bB1 GLU 199 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 3i5bB1 GLU 199 HG2 -0.06 0.09 0.06 -0.04 2.34 2.39 3i5bB1 GLU 199 HG3 -0.05 -0.08 -0.02 -0.04 2.34 2.14 3i5bB1 GLN 200 H -0.11 0.25 -0.52 -0.55 8.47 7.55 3i5bB1 GLN 200 HA -0.12 0.12 0.35 -0.75 4.36 3.96 3i5bB1 GLN 200 HB2 -0.06 0.09 -0.11 -0.04 2.15 2.03 3i5bB1 GLN 200 HB3 -0.06 -0.11 0.24 -0.04 2.02 2.05 3i5bB1 GLN 200 HG2 -0.07 0.13 -0.08 -0.04 2.40 2.34 3i5bB1 GLN 200 HG3 -0.05 -0.11 -0.00 -0.04 2.39 2.19 3i5bB1 GLN 200 HE21 -0.12 0.31 0.10 -0.04 6.97 7.22 3i5bB1 GLN 200 HE22 -0.11 0.52 0.20 -0.04 7.69 8.26 3i5bB1 SER 201 H -0.12 0.20 0.00 -0.55 8.46 8.00 3i5bB1 SER 201 HA -0.06 0.16 0.82 -0.75 4.49 4.66 3i5bB1 SER 201 HB2 -0.05 -0.04 0.08 -0.04 3.95 3.90 3i5bB1 SER 201 HB3 -0.05 0.06 -0.04 -0.04 3.93 3.86 3i5bB1 GLN 202 H -0.04 0.09 0.10 -0.55 8.47 8.07 3i5bB1 GLN 202 HA -0.06 0.19 0.60 -0.75 4.36 4.34 3i5bB1 GLN 202 HB2 -0.02 -0.08 -0.07 -0.04 2.15 1.94 3i5bB1 GLN 202 HB3 -0.01 0.08 -0.14 -0.04 2.02 1.90 3i5bB1 GLN 202 HG2 -0.02 0.01 -0.13 -0.04 2.40 2.22 3i5bB1 GLN 202 HG3 -0.03 0.04 -0.06 -0.04 2.39 2.30 3i5bB1 GLN 202 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 3i5bB1 GLN 202 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 3i5bB1 LEU 203 H -0.03 0.59 0.31 -0.55 8.37 8.70 3i5bB1 LEU 203 HA 0.00 0.02 0.96 -0.75 4.35 4.58 3i5bB1 LEU 203 HB2 -0.06 0.03 -0.03 -0.04 1.64 1.55 3i5bB1 LEU 203 HB3 -0.00 0.06 0.20 -0.04 1.64 1.85 3i5bB1 LEU 203 HG 0.14 -0.02 -0.26 -0.04 1.64 1.46 3i5bB1 LEU 203 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 3i5bB1 LEU 203 HD23 0.19 0.01 -0.18 -0.04 0.89 0.88 3i5bB1 SER 204 H 0.04 0.44 0.18 -0.55 8.46 8.58 3i5bB1 SER 204 HA 0.07 0.26 1.22 -0.75 4.49 5.28 3i5bB1 SER 204 HB2 0.04 0.05 0.09 -0.04 3.95 4.10 3i5bB1 SER 204 HB3 0.05 -0.02 0.04 -0.04 3.93 3.95 3i5bB1 LEU 205 H 0.07 0.63 0.41 -0.55 8.37 8.93 3i5bB1 LEU 205 HA 0.13 0.27 1.02 -0.75 4.35 5.02 3i5bB1 LEU 205 HB2 0.14 0.00 -0.20 -0.04 1.64 1.53 3i5bB1 LEU 205 HB3 0.09 -0.03 0.00 -0.04 1.64 1.67 3i5bB1 LEU 205 HG 0.07 0.01 -0.39 -0.04 1.64 1.30 3i5bB1 LEU 205 HD13 0.31 0.05 -0.14 -0.04 0.93 1.11 3i5bB1 LEU 205 HD23 0.07 0.02 -0.26 -0.04 0.89 0.68 3i5bB1 LEU 206 H 0.10 0.71 0.39 -0.55 8.37 9.03 3i5bB1 LEU 206 HA 0.03 0.33 1.09 -0.75 4.35 5.04 3i5bB1 LEU 206 HB2 0.05 -0.00 0.17 -0.04 1.64 1.81 3i5bB1 LEU 206 HB3 0.02 -0.01 -0.11 -0.04 1.64 1.49 3i5bB1 LEU 206 HG 0.02 0.00 -0.08 -0.04 1.64 1.54 3i5bB1 LEU 206 HD13 0.04 0.05 -0.23 -0.04 0.93 0.75 3i5bB1 LEU 206 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 3i5bB1 MET 207 H -0.00 0.64 0.31 -0.55 8.47 8.87 3i5bB1 MET 207 HA -0.06 0.29 1.09 -0.75 4.52 5.08 3i5bB1 MET 207 HB2 -0.03 -0.04 0.10 -0.04 2.15 2.14 3i5bB1 MET 207 HB3 -0.07 0.01 0.01 -0.04 2.03 1.95 3i5bB1 MET 207 HG2 -0.05 -0.03 -0.17 -0.04 2.63 2.34 3i5bB1 MET 207 HG3 -0.10 -0.02 -0.09 -0.04 2.56 2.31 3i5bB1 MET 207 HE3 -0.48 -0.00 -0.10 -0.04 2.10 1.48 3i5bB1 ILE 208 H 0.02 0.77 0.29 -0.55 8.25 8.79 3i5bB1 ILE 208 HA 0.01 0.29 0.94 -0.75 4.18 4.66 3i5bB1 ILE 208 HB 0.09 -0.08 0.03 -0.04 1.89 1.89 3i5bB1 ILE 208 HG12 -0.01 0.05 -0.23 -0.04 1.49 1.26 3i5bB1 ILE 208 HG13 0.01 -0.13 -0.54 -0.04 1.21 0.51 3i5bB1 ILE 208 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 3i5bB1 ILE 208 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.63 3i5bB1 ASP 209 H 0.01 0.66 0.34 -0.55 8.40 8.87 3i5bB1 ASP 209 HA 0.03 0.30 1.07 -0.75 4.63 5.28 3i5bB1 ASP 209 HB2 -0.00 -0.03 -0.23 -0.04 2.71 2.41 3i5bB1 ASP 209 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 3i5bB1 VAL 210 H -0.03 0.38 0.26 -0.55 8.24 8.29 3i5bB1 VAL 210 HA 0.01 0.13 0.58 -0.75 4.13 4.09 3i5bB1 VAL 210 HB -0.22 -0.15 0.17 -0.04 2.12 1.88 3i5bB1 VAL 210 HG13 0.12 0.06 -0.07 -0.04 0.97 1.03 3i5bB1 VAL 210 HG23 -0.07 0.05 0.06 -0.04 0.95 0.95 3i5bB1 ASP 211 H 0.05 0.70 0.46 -0.55 8.40 9.06 3i5bB1 ASP 211 HA -0.06 0.01 0.55 -0.75 4.63 4.37 3i5bB1 ASP 211 HB2 0.09 0.07 0.11 -0.04 2.71 2.95 3i5bB1 ASP 211 HB3 -0.21 0.03 0.01 -0.04 2.70 2.48 3i5bB1 TYR 212 H -0.18 0.16 0.19 -0.55 8.29 7.90 3i5bB1 TYR 212 HA 0.14 -0.02 0.36 -0.75 4.56 4.29 3i5bB1 TYR 212 HB2 0.21 0.26 -0.21 -0.04 3.06 3.28 3i5bB1 TYR 212 HB3 0.17 -0.10 0.17 -0.04 2.98 3.17 3i5bB1 TYR 212 HD2 0.02 0.02 -0.13 -0.04 7.15 7.02 3i5bB1 TYR 212 HE2 -0.01 0.08 -0.06 -0.04 6.85 6.82 3i5bB1 PHE 213 H 0.32 0.21 -0.23 -0.55 8.34 8.09 3i5bB1 PHE 213 HA 0.21 0.18 0.36 -0.75 4.62 4.62 3i5bB1 PHE 213 HB2 0.08 0.20 -0.04 -0.04 3.15 3.35 3i5bB1 PHE 213 HB3 0.09 -0.05 0.03 -0.04 3.06 3.08 3i5bB1 PHE 213 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 3i5bB1 PHE 213 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 3i5bB1 PHE 213 HZ 0.09 0.05 -0.13 -0.04 7.32 7.29 3i5bB1 LYS 214 H 0.23 0.10 -0.09 -0.55 8.42 8.11 3i5bB1 LYS 214 HA 0.06 0.09 0.39 -0.75 4.32 4.10 3i5bB1 LYS 214 HB2 0.13 -0.00 0.11 -0.04 1.87 2.06 3i5bB1 LYS 214 HB3 0.11 0.03 0.00 -0.04 1.79 1.89 3i5bB1 LYS 214 HG2 0.06 -0.00 0.03 -0.04 1.46 1.51 3i5bB1 LYS 214 HG3 0.08 0.01 0.02 -0.04 1.46 1.53 3i5bB1 LYS 214 HD2 0.05 0.03 -0.03 -0.04 1.69 1.71 3i5bB1 LYS 214 HD3 0.07 0.01 -0.03 -0.04 1.68 1.68 3i5bB1 LYS 214 HE2 0.05 0.00 -0.16 -0.04 2.99 2.84 3i5bB1 LYS 214 HE3 0.04 -0.04 -0.17 -0.04 2.99 2.78 3i5bB1 SER 215 H 0.20 0.07 -0.25 -0.55 8.46 7.93 3i5bB1 SER 215 HA 0.07 0.08 0.42 -0.75 4.49 4.30 3i5bB1 SER 215 HB2 0.14 -0.02 0.05 -0.04 3.95 4.09 3i5bB1 SER 215 HB3 0.27 0.12 0.05 -0.04 3.93 4.32 3i5bB1 TYR 216 H 0.32 0.42 -0.24 -0.55 8.29 8.24 3i5bB1 TYR 216 HA 0.09 0.01 0.40 -0.75 4.56 4.31 3i5bB1 TYR 216 HB2 -0.13 0.16 0.14 -0.04 3.06 3.18 3i5bB1 TYR 216 HB3 -0.33 0.05 0.16 -0.04 2.98 2.82 3i5bB1 TYR 216 HD2 -0.85 -0.05 -0.12 -0.04 7.15 6.09 3i5bB1 TYR 216 HE2 -0.42 0.18 -0.27 -0.04 6.85 6.29 3i5bB1 ASN 217 H -0.18 0.64 -0.10 -0.55 8.53 8.35 3i5bB1 ASN 217 HA -0.11 0.06 0.32 -0.75 4.76 4.27 3i5bB1 ASN 217 HB2 -0.16 0.09 0.12 -0.04 2.88 2.89 3i5bB1 ASN 217 HB3 -0.05 -0.05 -0.10 -0.04 2.79 2.55 3i5bB1 ASN 217 HD21 -1.96 -0.05 -0.03 -0.04 7.03 4.94 3i5bB1 ASN 217 HD22 -1.34 0.39 0.07 -0.04 7.74 6.81 3i5bB1 ASP 218 H -0.04 0.51 -0.13 -0.55 8.40 8.19 3i5bB1 ASP 218 HA -0.04 -0.00 0.47 -0.75 4.63 4.30 3i5bB1 ASP 218 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 3i5bB1 ASP 218 HB3 -0.03 0.05 0.14 -0.04 2.70 2.81 3i5bB1 THR 219 H -0.15 0.59 -0.13 -0.55 8.28 8.04 3i5bB1 THR 219 HA -0.27 0.08 0.54 -0.75 4.39 3.99 3i5bB1 THR 219 HB -0.52 0.04 0.11 -0.04 4.32 3.91 3i5bB1 THR 219 HG23 -0.92 -0.02 -0.12 -0.04 1.22 0.12 3i5bB1 PHE 220 H -0.28 0.71 0.11 -0.55 8.34 8.34 3i5bB1 PHE 220 HA -0.21 0.19 0.92 -0.75 4.62 4.76 3i5bB1 PHE 220 HB2 -0.93 0.05 0.05 -0.04 3.15 2.28 3i5bB1 PHE 220 HB3 -0.35 -0.09 0.14 -0.04 3.06 2.73 3i5bB1 PHE 220 HD2 -0.70 0.04 0.08 -0.04 7.28 6.65 3i5bB1 PHE 220 HE2 -0.07 -0.10 -0.03 -0.04 7.38 7.15 3i5bB1 PHE 220 HZ 0.02 -0.09 -0.17 -0.04 7.32 7.04 3i5bB1 GLY 221 H -0.11 0.42 -0.13 -0.55 8.43 8.06 3i5bB1 GLY 221 HA2 -0.05 0.13 0.41 -0.51 4.01 4.00 3i5bB1 GLY 221 HA3 -0.11 0.07 0.54 -0.51 4.01 4.01 3i5bB1 HIS 222 H -0.13 0.20 0.18 -0.55 8.41 8.11 3i5bB1 HIS 222 HA 0.03 0.06 0.32 -0.75 4.63 4.28 3i5bB1 HIS 222 HB2 0.05 0.00 0.08 -0.04 3.26 3.35 3i5bB1 HIS 222 HB3 0.02 0.05 0.11 -0.04 3.20 3.33 3i5bB1 HIS 222 HD2 0.03 0.01 -0.15 -0.04 6.97 6.81 3i5bB1 HIS 222 HE1 0.01 0.05 0.04 -0.04 7.75 7.80 3i5bB1 VAL 223 H -0.39 0.13 -0.14 -0.55 8.24 7.28 3i5bB1 VAL 223 HA 0.04 0.09 0.50 -0.75 4.13 4.00 3i5bB1 VAL 223 HB -0.13 0.02 0.12 -0.04 2.12 2.09 3i5bB1 VAL 223 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.84 3i5bB1 VAL 223 HG23 -0.12 0.01 0.03 -0.04 0.95 0.83 3i5bB1 ALA 224 H -0.02 0.21 -0.11 -0.55 8.40 7.94 3i5bB1 ALA 224 HA 0.07 0.05 0.51 -0.75 4.34 4.22 3i5bB1 ALA 224 HB3 0.05 0.07 0.01 -0.04 1.41 1.50 3i5bB1 GLY 225 H 0.12 0.54 -0.23 -0.55 8.43 8.32 3i5bB1 GLY 225 HA2 0.34 0.03 0.33 -0.51 4.01 4.19 3i5bB1 GLY 225 HA3 0.17 0.01 0.23 -0.51 4.01 3.91 3i5bB1 ASP 226 H 0.17 0.73 -0.12 -0.55 8.40 8.62 3i5bB1 ASP 226 HA 0.17 -0.05 0.39 -0.75 4.63 4.39 3i5bB1 ASP 226 HB2 0.11 0.14 0.22 -0.04 2.71 3.14 3i5bB1 ASP 226 HB3 0.10 -0.02 0.00 -0.04 2.70 2.74 3i5bB1 GLU 227 H 0.10 0.56 -0.16 -0.55 8.60 8.56 3i5bB1 GLU 227 HA 0.06 0.02 0.44 -0.75 4.29 4.05 3i5bB1 GLU 227 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 3i5bB1 GLU 227 HB3 0.07 0.10 0.19 -0.04 1.99 2.30 3i5bB1 GLU 227 HG2 0.03 -0.00 0.00 -0.04 2.34 2.33 3i5bB1 GLU 227 HG3 0.03 0.01 -0.17 -0.04 2.34 2.16 3i5bB1 ALA 228 H 0.11 0.58 -0.23 -0.55 8.40 8.32 3i5bB1 ALA 228 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3i5bB1 ALA 228 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 3i5bB1 LEU 229 H 0.14 0.56 -0.08 -0.55 8.37 8.45 3i5bB1 LEU 229 HA 0.10 -0.03 0.38 -0.75 4.35 4.05 3i5bB1 LEU 229 HB2 0.13 0.14 0.14 -0.04 1.64 2.01 3i5bB1 LEU 229 HB3 0.17 -0.08 -0.02 -0.04 1.64 1.67 3i5bB1 LEU 229 HG 0.17 0.20 0.02 -0.04 1.64 1.98 3i5bB1 LEU 229 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.73 3i5bB1 LEU 229 HD23 -0.30 -0.03 -0.01 -0.04 0.89 0.51 3i5bB1 ARG 230 H 0.07 0.54 -0.28 -0.55 8.46 8.25 3i5bB1 ARG 230 HA 0.06 -0.03 0.42 -0.75 4.34 4.04 3i5bB1 ARG 230 HB2 0.05 0.05 0.10 -0.04 1.90 2.07 3i5bB1 ARG 230 HB3 0.03 0.11 0.15 -0.04 1.80 2.04 3i5bB1 ARG 230 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 3i5bB1 ARG 230 HG3 0.03 0.04 0.09 -0.04 1.67 1.80 3i5bB1 ARG 230 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3i5bB1 ARG 230 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 3i5bB1 GLN 231 H 0.01 0.54 -0.08 -0.55 8.47 8.39 3i5bB1 GLN 231 HA -0.03 0.02 0.46 -0.75 4.36 4.06 3i5bB1 GLN 231 HB2 -0.03 0.08 0.17 -0.04 2.15 2.33 3i5bB1 GLN 231 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.98 3i5bB1 GLN 231 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 3i5bB1 GLN 231 HG3 0.00 0.29 0.13 -0.04 2.39 2.77 3i5bB1 GLN 231 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 3i5bB1 GLN 231 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 3i5bB1 VAL 232 H -0.07 0.60 -0.15 -0.55 8.24 8.07 3i5bB1 VAL 232 HA -0.16 0.03 0.39 -0.75 4.13 3.64 3i5bB1 VAL 232 HB -0.19 0.07 0.11 -0.04 2.12 2.07 3i5bB1 VAL 232 HG13 -0.49 -0.03 -0.18 -0.04 0.97 0.23 3i5bB1 VAL 232 HG23 -0.09 0.04 -0.05 -0.04 0.95 0.80 3i5bB1 ALA 233 H -0.16 0.67 -0.11 -0.55 8.40 8.25 3i5bB1 ALA 233 HA -0.36 -0.07 0.40 -0.75 4.34 3.56 3i5bB1 ALA 233 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 3i5bB1 GLY 234 H -0.07 0.51 -0.28 -0.55 8.43 8.04 3i5bB1 GLY 234 HA2 -0.04 -0.01 0.42 -0.51 4.01 3.87 3i5bB1 GLY 234 HA3 -0.04 0.09 0.29 -0.51 4.01 3.84 3i5bB1 ALA 235 H -0.11 0.42 -0.21 -0.55 8.40 7.96 3i5bB1 ALA 235 HA -0.06 0.03 0.38 -0.75 4.34 3.93 3i5bB1 ALA 235 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 3i5bB1 ILE 236 H -0.18 0.57 -0.12 -0.55 8.25 7.97 3i5bB1 ILE 236 HA -0.09 -0.01 0.40 -0.75 4.18 3.72 3i5bB1 ILE 236 HB -0.21 0.15 0.15 -0.04 1.89 1.93 3i5bB1 ILE 236 HG12 -0.16 -0.07 -0.08 -0.04 1.49 1.13 3i5bB1 ILE 236 HG13 -0.27 0.05 -0.06 -0.04 1.21 0.89 3i5bB1 ILE 236 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 3i5bB1 ILE 236 HD13 -0.75 -0.03 -0.17 -0.04 0.88 -0.10 3i5bB1 ARG 237 H -0.07 0.73 -0.12 -0.55 8.46 8.44 3i5bB1 ARG 237 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 3i5bB1 ARG 237 HB2 -0.03 0.16 0.13 -0.04 1.90 2.12 3i5bB1 ARG 237 HB3 -0.02 0.08 0.05 -0.04 1.80 1.87 3i5bB1 ARG 237 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 3i5bB1 ARG 237 HG3 0.00 -0.07 0.02 -0.04 1.67 1.58 3i5bB1 ARG 237 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3i5bB1 ARG 237 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3i5bB1 GLU 238 H -0.04 0.52 -0.26 -0.55 8.60 8.28 3i5bB1 GLU 238 HA -0.01 -0.00 0.30 -0.75 4.29 3.82 3i5bB1 GLU 238 HB2 -0.03 0.13 0.04 -0.04 2.09 2.19 3i5bB1 GLU 238 HB3 -0.02 -0.09 0.01 -0.04 1.99 1.85 3i5bB1 GLU 238 HG2 -0.02 -0.08 -0.01 -0.04 2.34 2.19 3i5bB1 GLU 238 HG3 -0.03 0.37 0.08 -0.04 2.34 2.73 3i5bB1 GLY 239 H -0.03 0.32 -0.64 -0.55 8.43 7.53 3i5bB1 GLY 239 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.73 3i5bB1 GLY 239 HA3 -0.02 -0.01 0.26 -0.51 4.01 3.73 3i5bB1 CYS 240 H -0.00 0.43 -0.31 -0.55 8.50 8.07 3i5bB1 CYS 240 HA 0.02 0.05 0.90 -0.75 4.58 4.79 3i5bB1 CYS 240 HB2 0.03 -0.01 -0.10 -0.04 2.97 2.85 3i5bB1 CYS 240 HB3 0.03 -0.07 -0.15 -0.04 2.97 2.75 3i5bB1 SER 241 H 0.01 0.18 0.02 -0.55 8.46 8.12 3i5bB1 SER 241 HA 0.00 0.18 0.57 -0.75 4.49 4.49 3i5bB1 SER 241 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 3i5bB1 SER 241 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 3i5bB1 ARG 242 H 0.01 0.04 0.02 -0.55 8.46 7.98 3i5bB1 ARG 242 HA 0.01 0.01 0.45 -0.75 4.34 4.06 3i5bB1 ARG 242 HB2 0.03 0.01 0.09 -0.04 1.90 1.98 3i5bB1 ARG 242 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 3i5bB1 ARG 242 HG2 0.01 0.01 0.05 -0.04 1.67 1.71 3i5bB1 ARG 242 HG3 0.02 -0.00 0.09 -0.04 1.67 1.73 3i5bB1 ARG 242 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3i5bB1 ARG 242 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 3i5bB1 SER 243 H 0.01 0.10 0.22 -0.55 8.46 8.25 3i5bB1 SER 243 HA 0.01 0.15 0.36 -0.75 4.49 4.25 3i5bB1 SER 243 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3i5bB1 SER 243 HB3 0.01 0.03 0.16 -0.04 3.93 4.09 3i5bB1 SER 244 H 0.03 -0.05 -0.36 -0.55 8.46 7.55 3i5bB1 SER 244 HA 0.10 0.06 0.33 -0.75 4.49 4.23 3i5bB1 SER 244 HB2 0.09 -0.03 0.06 -0.04 3.95 4.03 3i5bB1 SER 244 HB3 0.05 -0.05 0.03 -0.04 3.93 3.92 3i5bB1 ASP 245 H 0.04 0.53 -0.37 -0.55 8.40 8.06 3i5bB1 ASP 245 HA 0.11 0.19 0.74 -0.75 4.63 4.92 3i5bB1 ASP 245 HB2 0.04 0.13 -0.07 -0.04 2.71 2.77 3i5bB1 ASP 245 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.69 3i5bB1 LEU 246 H 0.13 0.39 0.33 -0.55 8.37 8.67 3i5bB1 LEU 246 HA -0.00 0.20 0.84 -0.75 4.35 4.63 3i5bB1 LEU 246 HB2 -0.44 0.14 -0.14 -0.04 1.64 1.16 3i5bB1 LEU 246 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.57 3i5bB1 LEU 246 HG 0.21 -0.11 -0.26 -0.04 1.64 1.45 3i5bB1 LEU 246 HD13 0.05 -0.06 0.10 -0.04 0.93 0.97 3i5bB1 LEU 246 HD23 -0.47 -0.01 -0.07 -0.04 0.89 0.29 3i5bB1 ALA 247 H 0.09 0.24 0.20 -0.55 8.40 8.39 3i5bB1 ALA 247 HA 0.17 0.29 1.23 -0.75 4.34 5.27 3i5bB1 ALA 247 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 3i5bB1 ALA 248 H -0.01 0.79 0.42 -0.55 8.40 9.05 3i5bB1 ALA 248 HA 0.10 0.18 0.93 -0.75 4.34 4.80 3i5bB1 ALA 248 HB3 -0.02 -0.01 -0.28 -0.04 1.41 1.06 3i5bB1 ARG 249 H 0.03 0.49 0.15 -0.55 8.46 8.58 3i5bB1 ARG 249 HA -0.33 0.15 0.94 -0.75 4.34 4.35 3i5bB1 ARG 249 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.90 3i5bB1 ARG 249 HB3 -0.08 -0.06 0.17 -0.04 1.80 1.79 3i5bB1 ARG 249 HG2 -0.30 -0.09 -0.22 -0.04 1.67 1.01 3i5bB1 ARG 249 HG3 -0.88 0.14 -0.05 -0.04 1.67 0.83 3i5bB1 ARG 249 HD2 -0.10 0.02 -0.03 -0.04 3.22 3.07 3i5bB1 ARG 249 HD3 -0.09 -0.15 -0.01 -0.04 3.22 2.93 3i5bB1 TYR 250 H -0.15 0.64 0.30 -0.55 8.29 8.53 3i5bB1 TYR 250 HA -0.13 0.01 0.39 -0.75 4.56 4.07 3i5bB1 TYR 250 HB2 -0.21 -0.03 -0.21 -0.04 3.06 2.57 3i5bB1 TYR 250 HB3 -0.14 0.04 -0.13 -0.04 2.98 2.70 3i5bB1 TYR 250 HD2 -0.19 0.00 -0.16 -0.04 7.15 6.76 3i5bB1 TYR 250 HE2 0.12 -0.00 -0.07 -0.04 6.85 6.86 3i5bB1 GLY 251 H -0.19 0.43 -0.00 -0.55 8.43 8.12 3i5bB1 GLY 251 HA2 -0.12 -0.01 0.35 -0.51 4.01 3.72 3i5bB1 GLY 251 HA3 -0.08 0.10 0.44 -0.51 4.01 3.96 3i5bB1 GLY 252 H -0.08 0.14 0.12 -0.55 8.43 8.06 3i5bB1 GLY 252 HA2 -0.04 0.06 0.34 -0.51 4.01 3.87 3i5bB1 GLY 252 HA3 -0.04 0.02 0.51 -0.51 4.01 3.99 3i5bB1 GLU 253 H -0.16 0.12 0.22 -0.55 8.60 8.24 3i5bB1 GLU 253 HA -0.44 0.19 0.59 -0.75 4.29 3.88 3i5bB1 GLU 253 HB2 -0.70 0.00 0.23 -0.04 2.09 1.59 3i5bB1 GLU 253 HB3 -1.40 -0.02 0.09 -0.04 1.99 0.62 3i5bB1 GLU 253 HG2 -0.12 0.02 -0.11 -0.04 2.34 2.09 3i5bB1 GLU 253 HG3 -0.12 0.16 0.13 -0.04 2.34 2.46 3i5bB1 GLU 254 H -0.25 0.54 -0.35 -0.55 8.60 8.00 3i5bB1 GLU 254 HA -0.06 0.29 0.99 -0.75 4.29 4.75 3i5bB1 GLU 254 HB2 -0.05 -0.07 0.06 -0.04 2.09 1.99 3i5bB1 GLU 254 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.01 3i5bB1 GLU 254 HG2 -0.05 0.07 -0.17 -0.04 2.34 2.14 3i5bB1 GLU 254 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.21 3i5bB1 PHE 255 H 0.14 0.96 0.50 -0.55 8.34 9.39 3i5bB1 PHE 255 HA -0.06 -0.01 1.13 -0.75 4.62 4.92 3i5bB1 PHE 255 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.09 3i5bB1 PHE 255 HB3 -0.07 0.11 0.13 -0.04 3.06 3.19 3i5bB1 PHE 255 HD2 -0.07 0.12 -0.11 -0.04 7.28 7.18 3i5bB1 PHE 255 HE2 -0.10 -0.03 -0.07 -0.04 7.38 7.13 3i5bB1 PHE 255 HZ -0.09 0.03 -0.00 -0.04 7.32 7.22 3i5bB1 ALA 256 H -0.06 0.66 0.38 -0.55 8.40 8.84 3i5bB1 ALA 256 HA -0.13 0.39 1.09 -0.75 4.34 4.93 3i5bB1 ALA 256 HB3 -0.80 -0.03 -0.05 -0.04 1.41 0.49 3i5bB1 MET 257 H 0.05 0.58 0.36 -0.55 8.47 8.91 3i5bB1 MET 257 HA 0.24 0.34 1.06 -0.75 4.52 5.41 3i5bB1 MET 257 HB2 0.05 -0.02 -0.15 -0.04 2.15 2.00 3i5bB1 MET 257 HB3 0.07 -0.09 0.10 -0.04 2.03 2.07 3i5bB1 MET 257 HG2 0.09 -0.00 -0.30 -0.04 2.63 2.38 3i5bB1 MET 257 HG3 0.10 0.07 -0.13 -0.04 2.56 2.56 3i5bB1 MET 257 HE3 0.00 -0.02 -0.11 -0.04 2.10 1.93 3i5bB1 VAL 258 H 0.40 0.56 0.33 -0.55 8.24 8.99 3i5bB1 VAL 258 HA 0.18 0.16 1.07 -0.75 4.13 4.79 3i5bB1 VAL 258 HB 0.17 0.02 0.16 -0.04 2.12 2.43 3i5bB1 VAL 258 HG13 0.02 0.00 -0.06 -0.04 0.97 0.90 3i5bB1 VAL 258 HG23 -0.14 -0.02 -0.03 -0.04 0.95 0.72 3i5bB1 LEU 259 H 0.09 0.76 0.19 -0.55 8.37 8.87 3i5bB1 LEU 259 HA 0.08 0.22 0.87 -0.75 4.35 4.76 3i5bB1 LEU 259 HB2 0.05 -0.11 0.08 -0.04 1.64 1.63 3i5bB1 LEU 259 HB3 0.04 0.03 -0.05 -0.04 1.64 1.63 3i5bB1 LEU 259 HG 0.08 -0.03 -0.48 -0.04 1.64 1.17 3i5bB1 LEU 259 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 3i5bB1 LEU 259 HD23 0.05 0.05 -0.19 -0.04 0.89 0.76 3i5bB1 PRO 260 HA 0.00 -0.03 0.54 -0.51 4.44 4.44 3i5bB1 PRO 260 HB2 0.02 0.00 -0.03 -0.04 2.28 2.24 3i5bB1 PRO 260 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 3i5bB1 PRO 260 HG2 0.10 0.19 0.06 -0.04 2.03 2.34 3i5bB1 PRO 260 HG3 -0.01 -0.05 0.02 -0.04 2.03 1.94 3i5bB1 PRO 260 HD2 0.09 0.07 -0.17 -0.04 3.68 3.63 3i5bB1 PRO 260 HD3 0.12 0.14 -0.32 -0.04 3.65 3.55 3i5bB1 GLY 261 H -0.02 0.35 0.34 -0.55 8.43 8.56 3i5bB1 GLY 261 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 3i5bB1 GLY 261 HA3 -0.01 -0.00 0.30 -0.51 4.01 3.79 3i5bB1 THR 262 H 0.01 0.22 -0.17 -0.55 8.28 7.78 3i5bB1 THR 262 HA 0.01 0.11 0.89 -0.75 4.39 4.65 3i5bB1 THR 262 HB 0.03 0.07 0.01 -0.04 4.32 4.38 3i5bB1 THR 262 HG23 0.02 0.02 -0.24 -0.04 1.22 0.98 3i5bB1 SER 263 H 0.01 0.12 0.08 -0.55 8.46 8.12 3i5bB1 SER 263 HA 0.00 0.17 0.40 -0.75 4.49 4.31 3i5bB1 SER 263 HB2 0.00 0.05 0.13 -0.04 3.95 4.10 3i5bB1 SER 263 HB3 0.00 0.12 0.10 -0.04 3.93 4.11 3i5bB1 PRO 264 HA 0.02 0.11 0.39 -0.51 4.44 4.45 3i5bB1 PRO 264 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 3i5bB1 PRO 264 HB3 0.02 0.08 0.04 -0.04 2.02 2.12 3i5bB1 PRO 264 HG2 0.01 0.09 0.06 -0.04 2.03 2.14 3i5bB1 PRO 264 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 3i5bB1 PRO 264 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3i5bB1 PRO 264 HD3 0.01 0.18 0.16 -0.04 3.65 3.95 3i5bB1 GLY 265 H 0.01 0.12 -0.21 -0.55 8.43 7.80 3i5bB1 GLY 265 HA2 0.01 0.12 0.39 -0.51 4.01 4.01 3i5bB1 GLY 265 HA3 0.01 0.09 0.24 -0.51 4.01 3.84 3i5bB1 GLY 266 H 0.01 0.03 -0.17 -0.55 8.43 7.75 3i5bB1 GLY 266 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 3i5bB1 GLY 266 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 3i5bB1 ALA 267 H 0.01 0.49 -0.46 -0.55 8.40 7.90 3i5bB1 ALA 267 HA 0.02 0.05 0.25 -0.75 4.34 3.91 3i5bB1 ALA 267 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 3i5bB1 ARG 268 H 0.01 0.51 -0.12 -0.55 8.46 8.31 3i5bB1 ARG 268 HA 0.01 0.02 0.40 -0.75 4.34 4.02 3i5bB1 ARG 268 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 3i5bB1 ARG 268 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 3i5bB1 ARG 268 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.46 3i5bB1 ARG 268 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 3i5bB1 ARG 268 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 3i5bB1 ARG 268 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3i5bB1 LEU 269 H 0.01 0.59 -0.11 -0.55 8.37 8.31 3i5bB1 LEU 269 HA 0.00 0.01 0.42 -0.75 4.35 4.04 3i5bB1 LEU 269 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 3i5bB1 LEU 269 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 3i5bB1 LEU 269 HG 0.00 0.04 0.06 -0.04 1.64 1.70 3i5bB1 LEU 269 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3i5bB1 LEU 269 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3i5bB1 LEU 270 H 0.01 0.50 -0.24 -0.55 8.37 8.09 3i5bB1 LEU 270 HA 0.00 0.04 0.48 -0.75 4.35 4.12 3i5bB1 LEU 270 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 3i5bB1 LEU 270 HB3 0.01 0.10 0.09 -0.04 1.64 1.80 3i5bB1 LEU 270 HG 0.01 0.04 0.05 -0.04 1.64 1.69 3i5bB1 LEU 270 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 3i5bB1 LEU 270 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.61 3i5bB1 ALA 271 H 0.01 0.54 -0.18 -0.55 8.40 8.22 3i5bB1 ALA 271 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 3i5bB1 ALA 271 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 3i5bB1 GLU 272 H -0.00 0.53 -0.22 -0.55 8.60 8.37 3i5bB1 GLU 272 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 3i5bB1 GLU 272 HB2 -0.00 0.13 0.14 -0.04 2.09 2.32 3i5bB1 GLU 272 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 3i5bB1 GLU 272 HG2 0.00 0.15 0.03 -0.04 2.34 2.48 3i5bB1 GLU 272 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 3i5bB1 LYS 273 H -0.01 0.52 -0.15 -0.55 8.42 8.23 3i5bB1 LYS 273 HA -0.01 -0.01 0.47 -0.75 4.32 4.01 3i5bB1 LYS 273 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 3i5bB1 LYS 273 HB3 -0.01 0.17 0.21 -0.04 1.79 2.12 3i5bB1 LYS 273 HG2 -0.02 0.02 -0.38 -0.04 1.46 1.05 3i5bB1 LYS 273 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.31 3i5bB1 LYS 273 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 3i5bB1 LYS 273 HD3 -0.01 0.04 0.04 -0.04 1.68 1.72 3i5bB1 LYS 273 HE2 -0.01 0.01 -0.26 -0.04 2.99 2.69 3i5bB1 LYS 273 HE3 -0.01 -0.07 -0.10 -0.04 2.99 2.78 3i5bB1 VAL 274 H -0.02 0.57 -0.14 -0.55 8.24 8.10 3i5bB1 VAL 274 HA -0.04 0.08 0.33 -0.75 4.13 3.74 3i5bB1 VAL 274 HB -0.03 0.09 0.07 -0.04 2.12 2.21 3i5bB1 VAL 274 HG13 -0.08 -0.04 -0.27 -0.04 0.97 0.54 3i5bB1 VAL 274 HG23 -0.03 0.06 -0.00 -0.04 0.95 0.93 3i5bB1 ARG 275 H -0.02 0.64 -0.24 -0.55 8.46 8.29 3i5bB1 ARG 275 HA -0.03 -0.08 0.28 -0.75 4.34 3.76 3i5bB1 ARG 275 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.88 3i5bB1 ARG 275 HB3 -0.01 0.09 0.09 -0.04 1.80 1.92 3i5bB1 ARG 275 HG2 -0.00 -0.02 -0.11 -0.04 1.67 1.49 3i5bB1 ARG 275 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.57 3i5bB1 ARG 275 HD2 0.00 0.10 -0.57 -0.04 3.22 2.71 3i5bB1 ARG 275 HD3 -0.01 -0.12 -0.31 -0.04 3.22 2.74 3i5bB1 ARG 276 H -0.02 0.72 -0.08 -0.55 8.46 8.53 3i5bB1 ARG 276 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3i5bB1 ARG 276 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 3i5bB1 ARG 276 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 3i5bB1 ARG 276 HG2 -0.01 0.16 0.07 -0.04 1.67 1.85 3i5bB1 ARG 276 HG3 -0.01 -0.06 -0.02 -0.04 1.67 1.54 3i5bB1 ARG 276 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3i5bB1 ARG 276 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3i5bB1 THR 277 H -0.03 0.61 -0.20 -0.55 8.28 8.11 3i5bB1 THR 277 HA -0.03 -0.00 0.38 -0.75 4.39 3.99 3i5bB1 THR 277 HB -0.04 0.10 0.15 -0.04 4.32 4.48 3i5bB1 THR 277 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.06 3i5bB1 VAL 278 H -0.05 0.58 -0.15 -0.55 8.24 8.08 3i5bB1 VAL 278 HA -0.06 -0.01 0.36 -0.75 4.13 3.67 3i5bB1 VAL 278 HB -0.04 0.14 0.14 -0.04 2.12 2.32 3i5bB1 VAL 278 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.62 3i5bB1 VAL 278 HG23 -0.10 0.00 -0.03 -0.04 0.95 0.79 3i5bB1 GLU 279 H -0.02 0.45 -0.14 -0.55 8.60 8.33 3i5bB1 GLU 279 HA -0.01 0.09 0.50 -0.75 4.29 4.12 3i5bB1 GLU 279 HB2 -0.02 0.19 0.20 -0.04 2.09 2.43 3i5bB1 GLU 279 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.91 3i5bB1 GLU 279 HG2 0.02 -0.02 0.11 -0.04 2.34 2.40 3i5bB1 GLU 279 HG3 -0.00 0.22 0.15 -0.04 2.34 2.66 3i5bB1 SER 280 H -0.04 0.50 -0.27 -0.55 8.46 8.10 3i5bB1 SER 280 HA -0.06 -0.02 0.33 -0.75 4.49 3.98 3i5bB1 SER 280 HB2 -0.04 -0.10 0.10 -0.04 3.95 3.87 3i5bB1 SER 280 HB3 -0.03 0.03 0.11 -0.04 3.93 3.99 3i5bB1 LEU 281 H -0.05 0.44 -0.55 -0.55 8.37 7.66 3i5bB1 LEU 281 HA -0.05 0.03 0.48 -0.75 4.35 4.06 3i5bB1 LEU 281 HB2 -0.04 0.10 0.07 -0.04 1.64 1.73 3i5bB1 LEU 281 HB3 -0.04 -0.11 0.03 -0.04 1.64 1.48 3i5bB1 LEU 281 HG -0.05 0.22 0.06 -0.04 1.64 1.83 3i5bB1 LEU 281 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3i5bB1 LEU 281 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 3i5bB1 GLN 282 H -0.11 0.54 -0.21 -0.55 8.47 8.15 3i5bB1 GLN 282 HA -0.33 0.05 0.29 -0.75 4.36 3.62 3i5bB1 GLN 282 HB2 -0.11 0.10 -0.27 -0.04 2.15 1.82 3i5bB1 GLN 282 HB3 -0.21 -0.09 0.17 -0.04 2.02 1.85 3i5bB1 GLN 282 HG2 -0.57 -0.00 0.02 -0.04 2.40 1.81 3i5bB1 GLN 282 HG3 -0.19 0.11 -0.10 -0.04 2.39 2.17 3i5bB1 GLN 282 HE21 -0.06 -0.06 -0.01 -0.04 6.97 6.80 3i5bB1 GLN 282 HE22 -0.21 0.02 -0.01 -0.04 7.69 7.44 3i5bB1 ILE 283 H 0.00 0.11 -0.17 -0.55 8.25 7.64 3i5bB1 ILE 283 HA 0.02 0.11 0.71 -0.75 4.18 4.27 3i5bB1 ILE 283 HB -0.05 -0.09 0.13 -0.04 1.89 1.85 3i5bB1 ILE 283 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 3i5bB1 ILE 283 HG13 -0.03 0.10 -0.18 -0.04 1.21 1.07 3i5bB1 ILE 283 HG23 -0.11 0.01 -0.11 -0.04 0.93 0.68 3i5bB1 ILE 283 HD13 -0.06 -0.02 0.00 -0.04 0.88 0.76 3i5bB1 SER 284 H 0.03 0.12 0.20 -0.55 8.46 8.26 3i5bB1 SER 284 HA 0.09 0.25 0.46 -0.75 4.49 4.54 3i5bB1 SER 284 HB2 -0.04 -0.08 0.13 -0.04 3.95 3.92 3i5bB1 SER 284 HB3 0.03 -0.02 0.00 -0.04 3.93 3.90 3i5bB1 HIS 285 H 0.08 0.77 0.18 -0.55 8.41 8.89 3i5bB1 HIS 285 HA 0.18 0.08 0.67 -0.75 4.63 4.80 3i5bB1 HIS 285 HB2 0.12 0.05 -0.36 -0.04 3.26 3.03 3i5bB1 HIS 285 HB3 0.09 0.16 -0.25 -0.04 3.20 3.15 3i5bB1 HIS 285 HD2 0.23 0.05 -0.07 -0.04 6.97 7.14 3i5bB1 HIS 285 HE1 0.23 -0.03 -0.20 -0.04 7.75 7.70 3i5bB1 ASP 286 H 0.80 0.14 0.04 -0.55 8.40 8.83 3i5bB1 ASP 286 HA 0.04 0.18 0.69 -0.75 4.63 4.78 3i5bB1 ASP 286 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 3i5bB1 ASP 286 HB3 0.14 0.01 -0.05 -0.04 2.70 2.75 3i5bB1 GLN 287 H -0.62 0.09 -0.17 -0.55 8.47 7.21 3i5bB1 GLN 287 HA -0.43 0.18 0.61 -0.75 4.36 3.96 3i5bB1 GLN 287 HB2 -1.23 -0.00 0.02 -0.04 2.15 0.90 3i5bB1 GLN 287 HB3 -1.42 0.03 -0.03 -0.04 2.02 0.56 3i5bB1 GLN 287 HG2 -0.20 -0.08 -0.30 -0.04 2.40 1.78 3i5bB1 GLN 287 HG3 -0.16 -0.09 -0.06 -0.04 2.39 2.04 3i5bB1 GLN 287 HE21 -0.11 0.05 -0.05 -0.04 6.97 6.82 3i5bB1 GLN 287 HE22 -0.08 -0.05 -0.13 -0.04 7.69 7.39 3i5bB1 PRO 288 HA -0.59 -0.01 0.31 -0.51 4.44 3.64 3i5bB1 PRO 288 HB2 -0.08 0.06 -0.03 -0.04 2.28 2.19 3i5bB1 PRO 288 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 3i5bB1 PRO 288 HG2 0.00 0.07 0.00 -0.04 2.03 2.06 3i5bB1 PRO 288 HG3 0.13 0.04 0.04 -0.04 2.03 2.20 3i5bB1 PRO 288 HD2 -0.08 0.09 -0.02 -0.04 3.68 3.63 3i5bB1 PRO 288 HD3 -0.02 0.19 0.53 -0.04 3.65 4.31 3i5bB1 ARG 289 H -0.15 0.26 -0.39 -0.55 8.46 7.63 3i5bB1 ARG 289 HA -0.09 0.14 0.45 -0.75 4.34 4.08 3i5bB1 ARG 289 HB2 -0.05 0.04 0.07 -0.04 1.90 1.93 3i5bB1 ARG 289 HB3 -0.06 0.05 -0.04 -0.04 1.80 1.71 3i5bB1 ARG 289 HG2 -0.06 -0.13 -0.19 -0.04 1.67 1.25 3i5bB1 ARG 289 HG3 -0.04 0.18 -0.24 -0.04 1.67 1.53 3i5bB1 ARG 289 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.09 3i5bB1 ARG 289 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.05 3i5bB1 PRO 290 HA -0.01 -0.02 0.56 -0.51 4.44 4.46 3i5bB1 PRO 290 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 3i5bB1 PRO 290 HB3 -0.01 0.00 0.11 -0.04 2.02 2.09 3i5bB1 PRO 290 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3i5bB1 PRO 290 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 3i5bB1 PRO 290 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 3i5bB1 PRO 290 HD3 -0.05 0.17 0.20 -0.04 3.65 3.93 3i5bB1 GLY 291 H -0.01 0.11 0.23 -0.55 8.43 8.21 3i5bB1 GLY 291 HA2 -0.07 -0.02 0.36 -0.51 4.01 3.77 3i5bB1 GLY 291 HA3 -0.05 0.07 0.55 -0.51 4.01 4.06 3i5bB1 SER 292 H -0.08 0.25 -0.01 -0.55 8.46 8.07 3i5bB1 SER 292 HA -0.16 0.11 0.63 -0.75 4.49 4.32 3i5bB1 SER 292 HB2 -0.06 -0.00 -0.25 -0.04 3.95 3.60 3i5bB1 SER 292 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 3i5bB1 HIS 293 H 0.05 0.22 0.17 -0.55 8.41 8.31 3i5bB1 HIS 293 HA 0.08 0.21 0.88 -0.75 4.63 5.04 3i5bB1 HIS 293 HB2 0.03 -0.01 -0.00 -0.04 3.26 3.24 3i5bB1 HIS 293 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 3i5bB1 HIS 293 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.85 3i5bB1 HIS 293 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.60 3i5bB1 LEU 294 H 0.13 0.61 0.23 -0.55 8.37 8.79 3i5bB1 LEU 294 HA 0.19 -0.01 0.32 -0.75 4.35 4.10 3i5bB1 LEU 294 HB2 -0.08 0.07 0.06 -0.04 1.64 1.66 3i5bB1 LEU 294 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 3i5bB1 LEU 294 HG 0.01 0.03 -0.00 -0.04 1.64 1.63 3i5bB1 LEU 294 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.55 3i5bB1 LEU 294 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 3i5bB1 THR 295 H 0.13 0.15 0.28 -0.55 8.28 8.29 3i5bB1 THR 295 HA 0.03 0.22 0.74 -0.75 4.39 4.63 3i5bB1 THR 295 HB 0.04 0.01 0.18 -0.04 4.32 4.51 3i5bB1 THR 295 HG23 0.08 0.09 -0.12 -0.04 1.22 1.23 3i5bB1 VAL 296 H 0.00 0.29 0.18 -0.55 8.24 8.16 3i5bB1 VAL 296 HA 0.00 0.10 1.08 -0.75 4.13 4.56 3i5bB1 VAL 296 HB -0.02 0.06 -0.09 -0.04 2.12 2.03 3i5bB1 VAL 296 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 3i5bB1 VAL 296 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.75 3i5bB1 SER 297 H -0.01 0.54 0.32 -0.55 8.46 8.76 3i5bB1 SER 297 HA -0.02 0.26 0.91 -0.75 4.49 4.89 3i5bB1 SER 297 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 3i5bB1 SER 297 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 3i5bB1 ILE 298 H -0.01 0.63 0.33 -0.55 8.25 8.65 3i5bB1 ILE 298 HA -0.00 0.34 1.15 -0.75 4.18 4.92 3i5bB1 ILE 298 HB -0.00 -0.04 -0.00 -0.04 1.89 1.80 3i5bB1 ILE 298 HG12 -0.01 -0.00 -0.24 -0.04 1.49 1.20 3i5bB1 ILE 298 HG13 -0.01 -0.06 -0.63 -0.04 1.21 0.47 3i5bB1 ILE 298 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.61 3i5bB1 ILE 298 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 3i5bB1 GLY 299 H 0.00 0.60 0.34 -0.55 8.43 8.83 3i5bB1 GLY 299 HA2 0.01 0.13 0.76 -0.51 4.01 4.40 3i5bB1 GLY 299 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 3i5bB1 VAL 300 H 0.02 0.63 0.30 -0.55 8.24 8.64 3i5bB1 VAL 300 HA 0.03 0.31 1.13 -0.75 4.13 4.83 3i5bB1 VAL 300 HB 0.02 0.05 0.20 -0.04 2.12 2.35 3i5bB1 VAL 300 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 3i5bB1 VAL 300 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.75 3i5bB1 SER 301 H 0.04 0.64 0.41 -0.55 8.46 9.01 3i5bB1 SER 301 HA 0.04 0.26 0.88 -0.75 4.49 4.92 3i5bB1 SER 301 HB2 0.06 0.02 0.05 -0.04 3.95 4.03 3i5bB1 SER 301 HB3 0.03 -0.12 -0.25 -0.04 3.93 3.55 3i5bB1 THR 302 H 0.05 0.42 0.20 -0.55 8.28 8.40 3i5bB1 THR 302 HA 0.08 0.28 0.58 -0.75 4.39 4.58 3i5bB1 THR 302 HB 0.04 0.09 0.03 -0.04 4.32 4.44 3i5bB1 THR 302 HG23 0.03 -0.02 -0.28 -0.04 1.22 0.91 3i5bB1 LEU 303 H 0.08 0.60 0.31 -0.55 8.37 8.80 3i5bB1 LEU 303 HA 0.04 0.14 0.69 -0.75 4.35 4.47 3i5bB1 LEU 303 HB2 0.28 -0.03 -0.04 -0.04 1.64 1.81 3i5bB1 LEU 303 HB3 0.12 0.04 -0.22 -0.04 1.64 1.53 3i5bB1 LEU 303 HG 0.14 -0.01 -0.43 -0.04 1.64 1.30 3i5bB1 LEU 303 HD13 0.30 -0.03 -0.17 -0.04 0.93 1.00 3i5bB1 LEU 303 HD23 0.09 0.03 0.05 -0.04 0.89 1.02 3i5bB1 VAL 304 H -0.03 0.19 0.05 -0.55 8.24 7.90 3i5bB1 VAL 304 HA -0.17 0.35 0.76 -0.75 4.13 4.32 3i5bB1 VAL 304 HB -0.06 -0.06 0.12 -0.04 2.12 2.07 3i5bB1 VAL 304 HG13 -0.10 0.08 -0.18 -0.04 0.97 0.73 3i5bB1 VAL 304 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.60 3i5bB1 PRO 305 HA -0.25 -0.09 0.34 -0.51 4.44 3.94 3i5bB1 PRO 305 HB2 -0.53 0.06 0.01 -0.04 2.28 1.78 3i5bB1 PRO 305 HB3 -0.92 -0.04 0.03 -0.04 2.02 1.05 3i5bB1 PRO 305 HG2 -1.14 0.13 -0.03 -0.04 2.03 0.95 3i5bB1 PRO 305 HG3 -2.89 -0.06 -0.00 -0.04 2.03 -0.96 3i5bB1 PRO 305 HD2 -0.43 0.27 -0.01 -0.04 3.68 3.47 3i5bB1 PRO 305 HD3 -0.54 0.22 -0.07 -0.04 3.65 3.22 3i5bB1 GLY 306 H 0.06 0.01 0.20 -0.55 8.43 8.16 3i5bB1 GLY 306 HA2 -0.03 0.27 0.86 -0.51 4.01 4.59 3i5bB1 GLY 306 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 3i5bB1 GLY 307 H 0.07 -0.05 0.04 -0.55 8.43 7.94 3i5bB1 GLY 307 HA2 0.07 0.07 0.34 -0.51 4.01 3.99 3i5bB1 GLY 307 HA3 0.03 0.16 0.64 -0.51 4.01 4.33 3i5bB1 GLY 308 H 0.04 0.13 0.17 -0.55 8.43 8.23 3i5bB1 GLY 308 HA2 0.03 0.06 0.35 -0.51 4.01 3.95 3i5bB1 GLY 308 HA3 0.04 0.12 0.72 -0.51 4.01 4.37 3i5bB1 GLY 309 H 0.03 0.16 0.12 -0.55 8.43 8.20 3i5bB1 GLY 309 HA2 0.03 0.10 0.28 -0.51 4.01 3.91 3i5bB1 GLY 309 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 3i5bB1 GLN 310 H 0.09 0.15 -1.14 -0.55 8.47 7.02 3i5bB1 GLN 310 HA 0.03 -0.02 0.36 -0.75 4.36 3.97 3i5bB1 GLN 310 HB2 0.16 0.22 -0.01 -0.04 2.15 2.47 3i5bB1 GLN 310 HB3 0.37 -0.08 0.01 -0.04 2.02 2.28 3i5bB1 GLN 310 HG2 0.27 0.01 -0.06 -0.04 2.40 2.57 3i5bB1 GLN 310 HG3 0.14 0.01 -0.01 -0.04 2.39 2.50 3i5bB1 GLN 310 HE21 0.20 0.08 -0.04 -0.04 6.97 7.17 3i5bB1 GLN 310 HE22 0.21 0.01 -0.05 -0.04 7.69 7.83 3i5bB1 THR 311 H -0.16 0.12 0.26 -0.55 8.28 7.94 3i5bB1 THR 311 HA -0.13 0.29 0.92 -0.75 4.39 4.71 3i5bB1 THR 311 HB -0.14 0.00 0.14 -0.04 4.32 4.28 3i5bB1 THR 311 HG23 -0.07 0.09 -0.06 -0.04 1.22 1.13 3i5bB1 PHE 312 H -0.34 0.25 0.14 -0.55 8.34 7.83 3i5bB1 PHE 312 HA -2.32 0.10 0.26 -0.75 4.62 1.91 3i5bB1 PHE 312 HB2 -0.27 0.08 -0.01 -0.04 3.15 2.91 3i5bB1 PHE 312 HB3 -0.42 0.08 0.16 -0.04 3.06 2.85 3i5bB1 PHE 312 HD2 -0.15 -0.00 -0.08 -0.04 7.28 7.00 3i5bB1 PHE 312 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.31 3i5bB1 PHE 312 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 3i5bB1 ARG 313 H -1.10 0.12 -0.35 -0.55 8.46 6.57 3i5bB1 ARG 313 HA -0.48 0.07 0.38 -0.75 4.34 3.55 3i5bB1 ARG 313 HB2 -0.48 0.05 -0.00 -0.04 1.90 1.43 3i5bB1 ARG 313 HB3 -0.33 0.02 0.07 -0.04 1.80 1.52 3i5bB1 ARG 313 HG2 -0.86 0.01 -0.03 -0.04 1.67 0.76 3i5bB1 ARG 313 HG3 -1.41 -0.03 0.00 -0.04 1.67 0.20 3i5bB1 ARG 313 HD2 -0.27 0.03 -0.01 -0.04 3.22 2.93 3i5bB1 ARG 313 HD3 -0.18 0.01 -0.01 -0.04 3.22 2.99 3i5bB1 VAL 314 H -0.54 0.65 -0.33 -0.55 8.24 7.47 3i5bB1 VAL 314 HA -0.17 0.05 0.46 -0.75 4.13 3.72 3i5bB1 VAL 314 HB -0.20 -0.01 0.13 -0.04 2.12 2.00 3i5bB1 VAL 314 HG13 -0.26 0.06 -0.11 -0.04 0.97 0.61 3i5bB1 VAL 314 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 3i5bB1 LEU 315 H -0.36 0.44 -0.21 -0.55 8.37 7.70 3i5bB1 LEU 315 HA 0.05 0.05 0.35 -0.75 4.35 4.05 3i5bB1 LEU 315 HB2 0.10 0.01 0.05 -0.04 1.64 1.76 3i5bB1 LEU 315 HB3 0.03 0.07 -0.02 -0.04 1.64 1.68 3i5bB1 LEU 315 HG 0.12 -0.05 -0.18 -0.04 1.64 1.49 3i5bB1 LEU 315 HD13 0.22 0.02 -0.13 -0.04 0.93 0.99 3i5bB1 LEU 315 HD23 0.29 0.01 -0.21 -0.04 0.89 0.95 3i5bB1 ILE 316 H -0.12 0.19 -0.34 -0.55 8.25 7.43 3i5bB1 ILE 316 HA -0.03 0.07 0.44 -0.75 4.18 3.91 3i5bB1 ILE 316 HB -0.11 0.14 0.12 -0.04 1.89 2.00 3i5bB1 ILE 316 HG12 0.04 0.02 -0.08 -0.04 1.49 1.43 3i5bB1 ILE 316 HG13 0.01 -0.00 -0.05 -0.04 1.21 1.13 3i5bB1 ILE 316 HG23 -0.10 -0.00 -0.12 -0.04 0.93 0.66 3i5bB1 ILE 316 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 3i5bB1 GLU 317 H -0.10 0.55 -0.10 -0.55 8.60 8.40 3i5bB1 GLU 317 HA -0.05 0.02 0.35 -0.75 4.29 3.85 3i5bB1 GLU 317 HB2 -0.09 0.01 0.10 -0.04 2.09 2.07 3i5bB1 GLU 317 HB3 -0.08 0.12 0.20 -0.04 1.99 2.20 3i5bB1 GLU 317 HG2 -0.04 0.01 -0.22 -0.04 2.34 2.05 3i5bB1 GLU 317 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.21 3i5bB1 MET 318 H -0.03 0.58 -0.20 -0.55 8.47 8.27 3i5bB1 MET 318 HA -0.00 0.03 0.38 -0.75 4.52 4.18 3i5bB1 MET 318 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 3i5bB1 MET 318 HB3 0.02 -0.12 0.02 -0.04 2.03 1.91 3i5bB1 MET 318 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 3i5bB1 MET 318 HG3 0.00 0.11 0.05 -0.04 2.56 2.68 3i5bB1 MET 318 HE3 0.04 -0.02 0.04 -0.04 2.10 2.12 3i5bB1 ALA 319 H 0.00 0.50 -0.26 -0.55 8.40 8.09 3i5bB1 ALA 319 HA 0.01 0.00 0.16 -0.75 4.34 3.76 3i5bB1 ALA 319 HB3 0.00 0.04 -0.02 -0.04 1.41 1.40 3i5bB1 ASP 320 H -0.02 0.62 -0.24 -0.55 8.40 8.21 3i5bB1 ASP 320 HA -0.00 -0.00 0.44 -0.75 4.63 4.31 3i5bB1 ASP 320 HB2 -0.03 0.05 0.05 -0.04 2.71 2.74 3i5bB1 ASP 320 HB3 -0.02 0.14 0.06 -0.04 2.70 2.84 3i5bB1 GLN 321 H 0.00 0.47 -0.26 -0.55 8.47 8.13 3i5bB1 GLN 321 HA 0.02 0.04 0.57 -0.75 4.36 4.24 3i5bB1 GLN 321 HB2 0.00 0.16 0.19 -0.04 2.15 2.47 3i5bB1 GLN 321 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.92 3i5bB1 GLN 321 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.29 3i5bB1 GLN 321 HG3 -0.03 0.12 0.02 -0.04 2.39 2.45 3i5bB1 GLN 321 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 3i5bB1 GLN 321 HE22 -0.05 -0.00 -0.03 -0.04 7.69 7.57 3i5bB1 ALA 322 H 0.02 0.59 -0.09 -0.55 8.40 8.38 3i5bB1 ALA 322 HA 0.04 0.06 0.36 -0.75 4.34 4.04 3i5bB1 ALA 322 HB3 0.02 0.02 -0.18 -0.04 1.41 1.23 3i5bB1 LEU 323 H 0.03 0.56 -0.27 -0.55 8.37 8.14 3i5bB1 LEU 323 HA 0.01 0.00 0.29 -0.75 4.35 3.90 3i5bB1 LEU 323 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 3i5bB1 LEU 323 HB3 0.03 0.14 0.12 -0.04 1.64 1.89 3i5bB1 LEU 323 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 3i5bB1 LEU 323 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 3i5bB1 LEU 323 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 3i5bB1 TYR 324 H 0.15 0.46 -0.26 -0.55 8.29 8.09 3i5bB1 TYR 324 HA -0.01 -0.01 0.39 -0.75 4.56 4.17 3i5bB1 TYR 324 HB2 -0.01 0.02 0.13 -0.04 3.06 3.16 3i5bB1 TYR 324 HB3 -0.01 0.15 0.17 -0.04 2.98 3.25 3i5bB1 TYR 324 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.97 3i5bB1 TYR 324 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.76 3i5bB1 GLN 325 H 0.15 0.51 -0.20 -0.55 8.47 8.38 3i5bB1 GLN 325 HA 0.06 0.03 0.39 -0.75 4.36 4.09 3i5bB1 GLN 325 HB2 0.09 0.04 0.14 -0.04 2.15 2.38 3i5bB1 GLN 325 HB3 0.04 0.13 0.19 -0.04 2.02 2.34 3i5bB1 GLN 325 HG2 0.02 0.01 -0.13 -0.04 2.40 2.26 3i5bB1 GLN 325 HG3 0.05 -0.01 0.05 -0.04 2.39 2.43 3i5bB1 GLN 325 HE21 0.02 0.05 0.11 -0.04 6.97 7.11 3i5bB1 GLN 325 HE22 0.03 -0.02 0.05 -0.04 7.69 7.71 3i5bB1 ALA 326 H -0.00 0.47 -0.24 -0.55 8.40 8.08 3i5bB1 ALA 326 HA -0.02 0.08 0.16 -0.75 4.34 3.81 3i5bB1 ALA 326 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 3i5bB1 LYS 327 H -0.09 0.65 -0.14 -0.55 8.42 8.29 3i5bB1 LYS 327 HA -0.11 -0.08 0.40 -0.75 4.32 3.78 3i5bB1 LYS 327 HB2 -0.19 0.13 0.13 -0.04 1.87 1.90 3i5bB1 LYS 327 HB3 -0.16 -0.07 0.02 -0.04 1.79 1.55 3i5bB1 LYS 327 HG2 -0.06 0.10 0.03 -0.04 1.46 1.49 3i5bB1 LYS 327 HG3 -0.05 -0.05 -0.06 -0.04 1.46 1.26 3i5bB1 LYS 327 HD2 -0.11 -0.04 0.03 -0.04 1.69 1.52 3i5bB1 LYS 327 HD3 -0.11 -0.05 0.05 -0.04 1.68 1.53 3i5bB1 LYS 327 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 3i5bB1 LYS 327 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.84 3i5bB1 ASN 328 H -0.20 0.45 -0.48 -0.55 8.53 7.75 3i5bB1 ASN 328 HA -0.17 0.12 0.82 -0.75 4.76 4.78 3i5bB1 ASN 328 HB2 -0.38 0.13 0.08 -0.04 2.88 2.68 3i5bB1 ASN 328 HB3 -0.19 -0.05 0.12 -0.04 2.79 2.63 3i5bB1 ASN 328 HD21 -0.23 -0.06 -0.03 -0.04 7.03 6.67 3i5bB1 ASN 328 HD22 -0.17 0.01 0.04 -0.04 7.74 7.58 3i5bB1 ASN 329 H -0.08 0.31 -0.19 -0.55 8.53 8.03 3i5bB1 ASN 329 HA -0.03 0.13 0.83 -0.75 4.76 4.94 3i5bB1 ASN 329 HB2 -0.02 0.03 0.06 -0.04 2.88 2.92 3i5bB1 ASN 329 HB3 -0.02 0.02 0.06 -0.04 2.79 2.80 3i5bB1 ASN 329 HD21 -0.00 -0.04 0.05 -0.04 7.03 7.00 3i5bB1 ASN 329 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 3i5bB1 GLY 330 H -0.05 0.08 -0.38 -0.55 8.43 7.54 3i5bB1 GLY 330 HA2 -0.01 -0.05 0.20 -0.51 4.01 3.65 3i5bB1 GLY 330 HA3 -0.00 0.22 0.85 -0.51 4.01 4.57 3i5bB1 ARG 331 H -0.05 0.34 0.06 -0.55 8.46 8.25 3i5bB1 ARG 331 HA -0.06 -0.04 0.22 -0.75 4.34 3.70 3i5bB1 ARG 331 HB2 -0.04 0.30 -0.09 -0.04 1.90 2.03 3i5bB1 ARG 331 HB3 -0.08 -0.26 0.13 -0.04 1.80 1.55 3i5bB1 ARG 331 HG2 -0.18 -0.07 0.07 -0.04 1.67 1.44 3i5bB1 ARG 331 HG3 -0.16 0.13 -0.08 -0.04 1.67 1.52 3i5bB1 ARG 331 HD2 -0.51 0.09 -0.08 -0.04 3.22 2.69 3i5bB1 ARG 331 HD3 -0.57 -0.09 -0.01 -0.04 3.22 2.51 3i5bB1 ASN 332 H -0.01 -0.01 -0.04 -0.55 8.53 7.92 3i5bB1 ASN 332 HA 0.01 0.15 0.28 -0.75 4.76 4.44 3i5bB1 ASN 332 HB2 0.04 -0.07 0.03 -0.04 2.88 2.85 3i5bB1 ASN 332 HB3 0.03 0.16 0.06 -0.04 2.79 3.00 3i5bB1 ASN 332 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 3i5bB1 ASN 332 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 3i5bB1 GLN 333 H -0.01 0.00 -0.19 -0.55 8.47 7.73 3i5bB1 GLN 333 HA -0.00 0.13 0.59 -0.75 4.36 4.32 3i5bB1 GLN 333 HB2 -0.00 -0.08 0.11 -0.04 2.15 2.13 3i5bB1 GLN 333 HB3 -0.00 0.25 -0.31 -0.04 2.02 1.92 3i5bB1 GLN 333 HG2 -0.02 -0.14 -0.27 -0.04 2.40 1.93 3i5bB1 GLN 333 HG3 -0.01 -0.05 -0.39 -0.04 2.39 1.90 3i5bB1 GLN 333 HE21 -0.01 0.33 -0.26 -0.04 6.97 6.99 3i5bB1 GLN 333 HE22 -0.01 0.34 -0.38 -0.04 7.69 7.59 3i5bB1 VAL 334 H -0.00 0.21 0.16 -0.55 8.24 8.06 3i5bB1 VAL 334 HA -0.00 0.23 0.95 -0.75 4.13 4.55 3i5bB1 VAL 334 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 3i5bB1 VAL 334 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 3i5bB1 VAL 334 HG23 -0.00 -0.00 -0.17 -0.04 0.95 0.73 3i5bB1 GLY 335 H 0.00 0.81 0.50 -0.55 8.43 9.19 3i5bB1 GLY 335 HA2 0.01 0.16 0.92 -0.51 4.01 4.58 3i5bB1 GLY 335 HA3 0.01 0.19 0.43 -0.51 4.01 4.14 3i5bB1 LEU 336 H 0.02 0.24 0.23 -0.55 8.37 8.31 3i5bB1 LEU 336 HA 0.02 0.25 1.17 -0.75 4.35 5.03 3i5bB1 LEU 336 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 3i5bB1 LEU 336 HB3 0.02 0.01 0.01 -0.04 1.64 1.63 3i5bB1 LEU 336 HG 0.01 -0.00 -0.35 -0.04 1.64 1.26 3i5bB1 LEU 336 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3i5bB1 LEU 336 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 3i5bB1 MET 337 H 0.02 0.44 0.22 -0.55 8.47 8.61 3i5bB1 MET 337 HA 0.02 0.08 0.32 -0.75 4.52 4.19 3i5bB1 MET 337 HB2 0.02 0.16 0.18 -0.04 2.15 2.48 3i5bB1 MET 337 HB3 0.02 -0.09 -0.44 -0.04 2.03 1.48 3i5bB1 MET 337 HG2 0.02 -0.02 -0.00 -0.04 2.63 2.58 3i5bB1 MET 337 HG3 0.02 -0.06 0.06 -0.04 2.56 2.53 3i5bB1 MET 337 HE3 0.01 -0.02 0.03 -0.04 2.10 2.08